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 3ha4_1_B DATA FIRST_RESID 65 DATA SEQUENCE QRHNDPRRPP WPLLHQRVVL LREGKGAPED IALMWEQTKH YYPADWLIPL DATA SEQUENCE ELTQVLKYSS GKYLQTYVAD PDEMRKEVLM QLLNVKYGRV SDPNGGRVNK DATA SEQUENCE DVEEIISMAV DDLENMDLNP 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 65 Q HA 0.000 nan 4.340 nan 0.000 0.214 65 Q C 0.000 176.037 176.000 0.062 0.000 1.003 65 Q CA 0.000 55.828 55.803 0.042 0.000 1.022 65 Q CB 0.000 28.749 28.738 0.019 0.000 1.108 66 R N 0.334 120.870 120.500 0.060 0.000 2.200 66 R HA 0.011 4.351 4.340 0.000 0.000 0.208 66 R C 1.536 177.975 176.300 0.232 0.000 1.033 66 R CA 1.246 57.410 56.100 0.108 0.000 1.000 66 R CB 0.033 30.268 30.300 -0.108 0.000 0.906 66 R HN 0.214 nan 8.270 nan 0.000 0.462 67 H N 0.112 119.216 119.070 0.057 0.000 2.539 67 H HA 0.105 4.661 4.556 0.000 0.000 0.267 67 H C 0.241 175.589 175.328 0.033 0.000 0.982 67 H CA 0.878 56.950 56.048 0.040 0.000 1.146 67 H CB 0.103 29.878 29.762 0.022 0.000 1.382 67 H HN 0.200 nan 8.280 nan 0.000 0.577 68 N N -0.959 117.683 118.700 -0.097 0.000 2.197 68 N HA -0.000 4.740 4.740 0.000 0.000 0.201 68 N C -0.332 175.136 175.510 -0.069 0.000 1.148 68 N CA -0.091 52.862 53.050 -0.161 0.000 0.883 68 N CB 0.489 38.922 38.487 -0.090 0.000 1.012 68 N HN 0.141 nan 8.380 nan 0.000 0.507 69 D N 1.862 122.268 120.400 0.009 0.000 2.586 69 D HA -0.017 4.623 4.640 0.000 0.000 0.234 69 D C -1.483 174.800 176.300 -0.029 0.000 1.132 69 D CA -1.092 52.935 54.000 0.045 0.000 0.860 69 D CB 1.031 41.951 40.800 0.199 0.000 1.159 69 D HN 0.091 nan 8.370 nan 0.000 0.490 70 P HA 0.024 nan 4.420 nan 0.000 0.229 70 P C 0.732 178.004 177.300 -0.047 0.000 1.160 70 P CA 0.464 63.542 63.100 -0.037 0.000 0.777 70 P CB 0.413 32.101 31.700 -0.020 0.000 0.814 71 R N -0.722 119.753 120.500 -0.041 0.000 2.393 71 R HA 0.160 4.500 4.340 0.000 0.000 0.244 71 R C 0.748 176.948 176.300 -0.167 0.000 0.920 71 R CA -0.273 55.799 56.100 -0.047 0.000 1.076 71 R CB -0.456 29.853 30.300 0.014 0.000 1.119 71 R HN 0.230 nan 8.270 nan 0.000 0.524 72 R N 2.651 122.933 120.500 -0.364 0.000 2.316 72 R HA 0.169 4.509 4.340 0.000 0.000 0.314 72 R C -2.265 173.823 176.300 -0.354 0.000 1.069 72 R CA -1.357 54.219 56.100 -0.873 0.000 0.959 72 R CB 0.508 30.241 30.300 -0.947 0.000 0.987 72 R HN -0.172 nan 8.270 nan 0.000 0.446 73 P HA 0.234 nan 4.420 nan 0.000 0.282 73 P C -2.577 174.794 177.300 0.119 0.000 1.262 73 P CA -1.678 61.415 63.100 -0.011 0.000 0.773 73 P CB 0.654 32.377 31.700 0.040 0.000 0.879 74 P HA -0.064 nan 4.420 nan 0.000 0.265 74 P C 0.580 177.962 177.300 0.137 0.000 1.193 74 P CA -0.177 63.026 63.100 0.173 0.000 0.765 74 P CB 0.402 32.163 31.700 0.102 0.000 0.823 75 W N 6.802 128.032 121.300 -0.116 0.000 2.321 75 W HA -0.146 4.514 4.660 0.000 0.000 0.306 75 W C -1.157 175.249 176.519 -0.189 0.000 1.217 75 W CA 1.931 59.015 57.345 -0.435 0.000 1.257 75 W CB -1.986 27.010 29.460 -0.774 0.000 1.145 75 W HN 0.469 nan 8.180 nan 0.000 0.509 76 P HA -0.191 nan 4.420 nan 0.000 0.216 76 P C 1.785 178.952 177.300 -0.222 0.000 1.153 76 P CA 1.491 64.451 63.100 -0.233 0.000 0.848 76 P CB -0.202 31.499 31.700 0.001 0.000 0.787 77 L N -1.313 119.837 121.223 -0.122 0.000 2.093 77 L HA -0.097 4.243 4.340 0.000 0.000 0.208 77 L C 2.252 179.044 176.870 -0.130 0.000 1.085 77 L CA 1.533 56.317 54.840 -0.094 0.000 0.755 77 L CB -1.876 40.160 42.059 -0.038 0.000 0.904 77 L HN -0.032 nan 8.230 nan 0.000 0.435 78 L N -1.137 119.991 121.223 -0.158 0.000 2.093 78 L HA -0.208 4.132 4.340 0.000 0.000 0.208 78 L C 2.669 179.386 176.870 -0.255 0.000 1.085 78 L CA 1.704 56.459 54.840 -0.142 0.000 0.755 78 L CB -0.867 41.161 42.059 -0.050 0.000 0.904 78 L HN 0.429 nan 8.230 nan 0.000 0.435 79 H N -0.607 118.105 119.070 -0.596 0.000 2.387 79 H HA -0.214 4.342 4.556 0.000 0.000 0.299 79 H C 2.073 177.184 175.328 -0.362 0.000 1.090 79 H CA 2.060 57.725 56.048 -0.638 0.000 1.332 79 H CB 0.174 29.246 29.762 -1.151 0.000 1.386 79 H HN 0.589 nan 8.280 nan 0.000 0.516 80 Q N 0.431 120.049 119.800 -0.302 0.000 2.084 80 Q HA -0.158 4.182 4.340 0.000 0.000 0.202 80 Q C 2.500 178.369 176.000 -0.218 0.000 0.978 80 Q CA 1.348 57.014 55.803 -0.228 0.000 0.844 80 Q CB 0.119 28.786 28.738 -0.118 0.000 0.898 80 Q HN 0.292 nan 8.270 nan 0.000 0.426 81 R N -0.727 119.670 120.500 -0.173 0.000 2.081 81 R HA -0.108 4.232 4.340 0.000 0.000 0.235 81 R C 2.227 178.448 176.300 -0.131 0.000 1.131 81 R CA 1.450 57.478 56.100 -0.119 0.000 0.960 81 R CB -0.348 29.907 30.300 -0.075 0.000 0.856 81 R HN 0.142 nan 8.270 nan 0.000 0.436 82 V N -0.143 119.662 119.914 -0.182 0.000 2.407 82 V HA -0.189 3.931 4.120 0.000 0.000 0.248 82 V C 2.017 177.999 176.094 -0.186 0.000 1.055 82 V CA 1.501 63.706 62.300 -0.159 0.000 1.049 82 V CB -0.256 31.468 31.823 -0.165 0.000 0.662 82 V HN 0.146 nan 8.190 nan 0.000 0.455 83 V N -0.384 119.351 119.914 -0.298 0.000 2.913 83 V HA -0.171 3.949 4.120 0.000 0.000 0.260 83 V C 2.119 178.133 176.094 -0.135 0.000 1.098 83 V CA 1.405 63.555 62.300 -0.251 0.000 1.121 83 V CB -0.420 31.204 31.823 -0.332 0.000 0.714 83 V HN 0.459 nan 8.190 nan 0.000 0.487 84 L N -1.282 119.873 121.223 -0.115 0.000 2.179 84 L HA -0.067 4.273 4.340 0.000 0.000 0.208 84 L C 2.318 179.162 176.870 -0.044 0.000 1.096 84 L CA 0.542 55.338 54.840 -0.074 0.000 0.779 84 L CB -0.292 41.725 42.059 -0.069 0.000 0.922 84 L HN 0.277 nan 8.230 nan 0.000 0.443 85 L N -0.078 121.131 121.223 -0.023 0.000 2.043 85 L HA -0.254 4.086 4.340 0.000 0.000 0.212 85 L C 2.612 179.516 176.870 0.058 0.000 1.075 85 L CA 1.762 56.627 54.840 0.041 0.000 0.752 85 L CB -0.836 41.262 42.059 0.065 0.000 0.891 85 L HN 0.154 nan 8.230 nan 0.000 0.432 86 R N -0.905 119.615 120.500 0.033 0.000 2.148 86 R HA -0.107 4.233 4.340 0.000 0.000 0.227 86 R C 1.670 177.963 176.300 -0.010 0.000 1.103 86 R CA 0.606 56.727 56.100 0.035 0.000 0.983 86 R CB 0.041 30.360 30.300 0.031 0.000 0.874 86 R HN 0.255 nan 8.270 nan 0.000 0.451 87 E N -0.468 119.713 120.200 -0.031 0.000 2.502 87 E HA 0.021 4.371 4.350 0.000 0.000 0.194 87 E C 0.556 177.114 176.600 -0.070 0.000 1.062 87 E CA 0.580 56.951 56.400 -0.049 0.000 0.867 87 E CB 0.349 30.020 29.700 -0.048 0.000 0.888 87 E HN 0.464 nan 8.360 nan 0.000 0.510 88 G N 2.731 111.483 108.800 -0.080 0.000 2.323 88 G HA2 -0.322 3.638 3.960 0.000 0.000 0.292 88 G HA3 -0.322 3.638 3.960 0.000 0.000 0.292 88 G C 0.298 175.132 174.900 -0.109 0.000 1.040 88 G CA 1.029 46.038 45.100 -0.152 0.000 0.942 88 G HN 0.346 nan 8.290 nan 0.000 0.506 89 K N -1.457 118.902 120.400 -0.069 0.000 3.350 89 K HA 0.560 4.880 4.320 0.000 0.000 0.167 89 K C 0.764 177.333 176.600 -0.050 0.000 1.058 89 K CA 0.004 56.254 56.287 -0.061 0.000 0.783 89 K CB 0.492 32.959 32.500 -0.056 0.000 0.872 89 K HN 0.534 nan 8.250 nan 0.000 0.561 90 G N 0.714 109.486 108.800 -0.046 0.000 2.474 90 G HA2 0.477 4.437 3.960 0.000 0.000 0.182 90 G HA3 0.477 4.437 3.960 0.000 0.000 0.182 90 G C -0.575 174.297 174.900 -0.047 0.000 1.702 90 G CA 0.085 45.158 45.100 -0.045 0.000 0.708 90 G HN 0.382 nan 8.290 nan 0.000 0.753 91 A N 0.515 123.306 122.820 -0.048 0.000 3.266 91 A HA 0.689 5.009 4.320 0.000 0.000 0.310 91 A C -1.974 175.564 177.584 -0.077 0.000 1.066 91 A CA -0.795 51.205 52.037 -0.061 0.000 0.839 91 A CB 1.218 20.192 19.000 -0.043 0.000 1.192 91 A HN 0.122 nan 8.150 nan 0.000 0.496 92 P HA -0.126 nan 4.420 nan 0.000 0.222 92 P C 0.755 177.918 177.300 -0.228 0.000 1.147 92 P CA 1.317 64.386 63.100 -0.051 0.000 0.790 92 P CB 0.266 31.969 31.700 0.006 0.000 0.780 93 E N -0.854 119.120 120.200 -0.377 0.000 2.482 93 E HA -0.075 4.275 4.350 0.000 0.000 0.196 93 E C 0.622 177.167 176.600 -0.091 0.000 1.047 93 E CA 0.687 56.846 56.400 -0.402 0.000 0.869 93 E CB -0.616 28.914 29.700 -0.283 0.000 0.836 93 E HN 0.247 nan 8.360 nan 0.000 0.520 94 D N -0.126 120.236 120.400 -0.064 0.000 2.363 94 D HA 0.160 4.800 4.640 0.000 0.000 0.214 94 D C 1.262 177.581 176.300 0.031 0.000 1.093 94 D CA -0.090 53.911 54.000 0.002 0.000 0.837 94 D CB 0.077 40.878 40.800 0.003 0.000 0.948 94 D HN 0.145 nan 8.370 nan 0.000 0.507 95 I N 1.060 121.638 120.570 0.013 0.000 2.113 95 I HA -0.389 3.781 4.170 0.000 0.000 0.242 95 I C 2.418 178.601 176.117 0.110 0.000 1.057 95 I CA 1.596 62.915 61.300 0.031 0.000 1.314 95 I CB -0.531 37.443 38.000 -0.043 0.000 1.022 95 I HN 0.048 nan 8.210 nan 0.000 0.408 96 A N 0.853 123.738 122.820 0.108 0.000 1.883 96 A HA -0.230 4.090 4.320 0.000 0.000 0.217 96 A C 2.296 179.971 177.584 0.151 0.000 1.186 96 A CA 2.009 54.139 52.037 0.155 0.000 0.624 96 A CB -0.879 18.187 19.000 0.111 0.000 0.822 96 A HN 0.448 nan 8.150 nan 0.000 0.444 97 L N -0.515 120.769 121.223 0.103 0.000 2.017 97 L HA -0.161 4.179 4.340 0.000 0.000 0.208 97 L C 2.479 179.420 176.870 0.119 0.000 1.073 97 L CA 2.396 57.287 54.840 0.084 0.000 0.745 97 L CB -0.570 41.526 42.059 0.062 0.000 0.894 97 L HN 0.459 nan 8.230 nan 0.000 0.432 98 M N -1.839 117.845 119.600 0.140 0.000 2.080 98 M HA -0.286 4.194 4.480 0.000 0.000 0.260 98 M C 2.272 178.735 176.300 0.272 0.000 1.068 98 M CA 2.458 57.860 55.300 0.170 0.000 1.109 98 M CB -0.828 31.849 32.600 0.128 0.000 1.342 98 M HN 0.591 nan 8.290 nan 0.000 0.405 99 W N 1.491 122.829 121.300 0.064 0.000 2.358 99 W HA -0.200 4.460 4.660 0.000 0.000 0.303 99 W C 1.840 178.415 176.519 0.093 0.000 1.208 99 W CA 1.040 58.431 57.345 0.076 0.000 1.274 99 W CB 0.012 29.501 29.460 0.048 0.000 1.138 99 W HN 0.183 nan 8.180 nan 0.000 0.515 100 E N 0.594 120.741 120.200 -0.088 0.000 2.077 100 E HA -0.242 4.108 4.350 0.000 0.000 0.193 100 E C 2.019 178.539 176.600 -0.134 0.000 0.989 100 E CA 1.524 57.787 56.400 -0.228 0.000 0.800 100 E CB -0.705 28.935 29.700 -0.101 0.000 0.746 100 E HN 0.576 nan 8.360 nan 0.000 0.452 101 Q N -0.162 119.668 119.800 0.050 0.000 2.124 101 Q HA -0.130 4.210 4.340 0.000 0.000 0.202 101 Q C 2.283 178.452 176.000 0.281 0.000 0.977 101 Q CA 1.973 57.922 55.803 0.243 0.000 0.850 101 Q CB -0.313 28.622 28.738 0.328 0.000 0.901 101 Q HN 0.310 nan 8.270 nan 0.000 0.429 102 T N -0.175 114.513 114.554 0.222 0.000 2.821 102 T HA -0.118 4.232 4.350 0.000 0.000 0.267 102 T C 1.666 176.378 174.700 0.021 0.000 1.046 102 T CA 1.092 63.366 62.100 0.290 0.000 1.139 102 T CB 0.061 69.188 68.868 0.432 0.000 0.871 102 T HN 0.125 nan 8.240 nan 0.000 0.454 103 K N -0.389 119.797 120.400 -0.356 0.000 2.025 103 K HA -0.084 4.236 4.320 0.000 0.000 0.207 103 K C 2.473 178.944 176.600 -0.216 0.000 1.049 103 K CA 1.365 57.418 56.287 -0.389 0.000 0.933 103 K CB -0.403 31.721 32.500 -0.626 0.000 0.714 103 K HN 0.513 nan 8.250 nan 0.000 0.438 104 H N -0.472 118.398 119.070 -0.332 0.000 2.299 104 H HA -0.119 4.437 4.556 0.000 0.000 0.302 104 H C 1.460 176.502 175.328 -0.477 0.000 1.078 104 H CA 1.846 57.627 56.048 -0.445 0.000 1.323 104 H CB 0.211 29.588 29.762 -0.643 0.000 1.381 104 H HN 0.200 nan 8.280 nan 0.000 0.498 105 Y N -1.284 118.894 120.300 -0.202 0.000 2.503 105 Y HA 0.030 4.580 4.550 0.000 0.000 0.278 105 Y C 0.217 175.616 175.900 -0.834 0.000 1.111 105 Y CA 0.243 58.003 58.100 -0.567 0.000 1.270 105 Y CB 0.482 38.511 38.460 -0.719 0.000 1.063 105 Y HN 0.149 nan 8.280 nan 0.000 0.548 106 Y N -1.160 119.234 120.300 0.156 0.000 2.512 106 Y HA 0.347 4.897 4.550 0.000 0.000 0.326 106 Y C -2.205 173.736 175.900 0.068 0.000 1.008 106 Y CA -3.140 55.030 58.100 0.117 0.000 1.139 106 Y CB 0.339 38.937 38.460 0.231 0.000 1.137 106 Y HN -0.062 nan 8.280 nan 0.000 0.630 107 P HA -0.097 nan 4.420 nan 0.000 0.223 107 P C 1.339 178.704 177.300 0.107 0.000 1.151 107 P CA 1.478 64.613 63.100 0.058 0.000 0.787 107 P CB 0.458 32.148 31.700 -0.018 0.000 0.788 108 A N -1.011 121.872 122.820 0.104 0.000 2.238 108 A HA 0.038 4.358 4.320 0.000 0.000 0.210 108 A C 0.888 178.549 177.584 0.128 0.000 1.179 108 A CA 0.084 52.181 52.037 0.100 0.000 0.827 108 A CB -0.964 18.068 19.000 0.053 0.000 0.856 108 A HN 0.084 nan 8.150 nan 0.000 0.488 109 D N -0.407 120.074 120.400 0.135 0.000 2.382 109 D HA 0.113 4.753 4.640 0.000 0.000 0.245 109 D C 1.076 177.493 176.300 0.196 0.000 1.120 109 D CA -0.120 53.929 54.000 0.080 0.000 0.890 109 D CB 0.302 41.173 40.800 0.119 0.000 1.201 109 D HN 0.511 nan 8.370 nan 0.000 0.433 110 W N 3.792 125.167 121.300 0.124 0.000 2.915 110 W HA 0.125 4.785 4.660 0.000 0.000 0.276 110 W C 0.854 177.472 176.519 0.164 0.000 1.215 110 W CA -0.371 57.050 57.345 0.127 0.000 1.514 110 W CB -0.586 28.915 29.460 0.069 0.000 1.017 110 W HN 0.281 nan 8.180 nan 0.000 0.598 111 L N 1.260 122.180 121.223 -0.504 0.000 2.027 111 L HA -0.145 4.195 4.340 0.000 0.000 0.206 111 L C 2.397 179.305 176.870 0.064 0.000 1.074 111 L CA 1.675 56.290 54.840 -0.376 0.000 0.745 111 L CB -0.494 41.264 42.059 -0.502 0.000 0.898 111 L HN -0.115 nan 8.230 nan 0.000 0.433 112 I N -0.028 120.646 120.570 0.174 0.000 2.252 112 I HA -0.186 3.984 4.170 0.000 0.000 0.245 112 I C -0.475 175.736 176.117 0.156 0.000 1.102 112 I CA 1.024 62.432 61.300 0.181 0.000 1.385 112 I CB -1.301 36.836 38.000 0.227 0.000 1.064 112 I HN 0.202 nan 8.210 nan 0.000 0.414 113 P HA -0.194 nan 4.420 nan 0.000 0.215 113 P C 1.845 179.192 177.300 0.079 0.000 1.153 113 P CA 1.252 64.430 63.100 0.130 0.000 0.853 113 P CB 0.008 31.853 31.700 0.243 0.000 0.788 114 L N 0.223 121.547 121.223 0.168 0.000 2.027 114 L HA -0.138 4.202 4.340 0.000 0.000 0.206 114 L C 2.253 179.189 176.870 0.110 0.000 1.074 114 L CA 2.054 56.998 54.840 0.172 0.000 0.745 114 L CB -1.336 40.911 42.059 0.314 0.000 0.898 114 L HN -0.192 nan 8.230 nan 0.000 0.433 115 E N -0.349 119.910 120.200 0.099 0.000 2.110 115 E HA -0.206 4.144 4.350 0.000 0.000 0.193 115 E C 2.004 178.613 176.600 0.014 0.000 0.988 115 E CA 1.342 57.774 56.400 0.054 0.000 0.804 115 E CB -0.438 29.270 29.700 0.013 0.000 0.745 115 E HN 0.397 nan 8.360 nan 0.000 0.458 116 L N 0.413 121.623 121.223 -0.022 0.000 2.093 116 L HA -0.098 4.242 4.340 0.000 0.000 0.208 116 L C 2.249 179.064 176.870 -0.092 0.000 1.085 116 L CA 1.880 56.663 54.840 -0.095 0.000 0.755 116 L CB -1.303 40.617 42.059 -0.230 0.000 0.904 116 L HN 0.172 nan 8.230 nan 0.000 0.435 117 T N -0.845 113.670 114.554 -0.065 0.000 2.699 117 T HA -0.233 4.118 4.350 0.000 0.000 0.268 117 T C 1.830 176.507 174.700 -0.037 0.000 1.036 117 T CA 1.285 63.351 62.100 -0.057 0.000 1.147 117 T CB -0.094 68.765 68.868 -0.015 0.000 0.862 117 T HN 0.314 nan 8.240 nan 0.000 0.446 118 Q N 0.639 120.460 119.800 0.034 0.000 2.084 118 Q HA -0.032 4.309 4.340 0.000 0.000 0.202 118 Q C 2.705 178.782 176.000 0.129 0.000 0.978 118 Q CA 0.920 56.802 55.803 0.132 0.000 0.844 118 Q CB -1.240 27.620 28.738 0.204 0.000 0.898 118 Q HN 0.436 nan 8.270 nan 0.000 0.426 119 V N 1.597 121.554 119.914 0.072 0.000 2.252 119 V HA -0.272 3.848 4.120 0.000 0.000 0.249 119 V C 2.457 178.571 176.094 0.033 0.000 1.056 119 V CA 1.797 64.141 62.300 0.074 0.000 1.022 119 V CB -0.828 31.014 31.823 0.031 0.000 0.641 119 V HN 0.267 nan 8.190 nan 0.000 0.445 120 L N -0.501 120.695 121.223 -0.046 0.000 2.141 120 L HA -0.169 4.171 4.340 0.000 0.000 0.209 120 L C 2.537 179.347 176.870 -0.100 0.000 1.094 120 L CA 1.669 56.464 54.840 -0.076 0.000 0.763 120 L CB -0.646 41.346 42.059 -0.112 0.000 0.908 120 L HN 0.307 nan 8.230 nan 0.000 0.437 121 K N -0.455 119.844 120.400 -0.168 0.000 2.155 121 K HA -0.128 4.192 4.320 0.000 0.000 0.203 121 K C 1.513 177.822 176.600 -0.485 0.000 1.052 121 K CA 1.305 57.361 56.287 -0.385 0.000 0.948 121 K CB 0.150 32.310 32.500 -0.567 0.000 0.728 121 K HN 0.207 nan 8.250 nan 0.000 0.448 122 Y N -0.352 119.963 120.300 0.025 0.000 2.430 122 Y HA 0.289 4.839 4.550 0.000 0.000 0.248 122 Y C 0.760 176.692 175.900 0.053 0.000 1.108 122 Y CA -0.464 57.655 58.100 0.032 0.000 1.264 122 Y CB 0.617 39.092 38.460 0.024 0.000 1.172 122 Y HN -0.167 nan 8.280 nan 0.000 0.520 123 S N 0.571 116.382 115.700 0.185 0.000 2.596 123 S HA 0.191 4.661 4.470 0.000 0.000 0.260 123 S C 0.524 175.223 174.600 0.166 0.000 1.336 123 S CA -0.310 58.024 58.200 0.223 0.000 0.993 123 S CB 0.416 63.796 63.200 0.299 0.000 0.923 123 S HN 0.385 nan 8.310 nan 0.000 0.567 124 S N 0.625 116.442 115.700 0.194 0.000 2.610 124 S HA 0.436 4.906 4.470 0.000 0.000 0.273 124 S C 1.445 176.120 174.600 0.125 0.000 1.274 124 S CA -0.379 57.901 58.200 0.132 0.000 1.023 124 S CB 1.039 64.307 63.200 0.114 0.000 0.962 124 S HN 0.790 nan 8.310 nan 0.000 0.523 125 G N 1.777 110.621 108.800 0.073 0.000 2.442 125 G HA2 -0.194 3.766 3.960 0.000 0.000 0.219 125 G HA3 -0.194 3.766 3.960 0.000 0.000 0.219 125 G C 1.262 176.195 174.900 0.054 0.000 1.141 125 G CA 0.762 45.890 45.100 0.047 0.000 0.763 125 G HN 0.793 nan 8.290 nan 0.000 0.554 126 K N -0.693 119.751 120.400 0.073 0.000 1.978 126 K HA -0.155 4.165 4.320 0.000 0.000 0.214 126 K C 2.186 178.859 176.600 0.122 0.000 1.049 126 K CA 1.395 57.724 56.287 0.071 0.000 0.939 126 K CB -0.586 31.956 32.500 0.069 0.000 0.721 126 K HN 0.219 nan 8.250 nan 0.000 0.441 127 Y N 1.970 122.290 120.300 0.033 0.000 2.030 127 Y HA -0.305 4.245 4.550 0.000 0.000 0.272 127 Y C 2.013 177.963 175.900 0.084 0.000 1.185 127 Y CA 1.486 59.642 58.100 0.094 0.000 1.120 127 Y CB -0.660 37.862 38.460 0.104 0.000 0.955 127 Y HN -0.047 nan 8.280 nan 0.000 0.495 128 L N 0.346 121.574 121.223 0.009 0.000 1.994 128 L HA -0.228 4.112 4.340 0.000 0.000 0.208 128 L C 2.509 179.332 176.870 -0.078 0.000 1.071 128 L CA 1.817 56.587 54.840 -0.118 0.000 0.745 128 L CB -1.614 40.403 42.059 -0.070 0.000 0.892 128 L HN 0.270 nan 8.230 nan 0.000 0.431 129 Q N -0.820 118.954 119.800 -0.043 0.000 2.152 129 Q HA -0.181 4.159 4.340 0.000 0.000 0.206 129 Q C 2.084 178.026 176.000 -0.096 0.000 0.985 129 Q CA 2.070 57.842 55.803 -0.052 0.000 0.863 129 Q CB -0.871 27.847 28.738 -0.034 0.000 0.904 129 Q HN 0.535 nan 8.270 nan 0.000 0.422 130 T N 0.297 114.763 114.554 -0.146 0.000 2.614 130 T HA -0.142 4.208 4.350 0.000 0.000 0.263 130 T C 1.342 175.783 174.700 -0.432 0.000 1.055 130 T CA 1.519 63.411 62.100 -0.348 0.000 1.162 130 T CB -0.347 68.205 68.868 -0.527 0.000 0.863 130 T HN 0.293 nan 8.240 nan 0.000 0.414 131 Y N 0.176 120.454 120.300 -0.036 0.000 2.457 131 Y HA 0.529 5.079 4.550 0.000 0.000 0.263 131 Y C 0.539 176.396 175.900 -0.072 0.000 1.164 131 Y CA -0.726 57.342 58.100 -0.052 0.000 1.274 131 Y CB 0.400 38.825 38.460 -0.060 0.000 1.097 131 Y HN 0.031 nan 8.280 nan 0.000 0.523 132 V N -0.390 119.533 119.914 0.015 0.000 2.588 132 V HA 0.743 4.863 4.120 0.000 0.000 0.304 132 V C 0.596 176.691 176.094 0.002 0.000 1.042 132 V CA -0.307 62.001 62.300 0.013 0.000 0.877 132 V CB 1.555 33.370 31.823 -0.013 0.000 0.996 132 V HN 0.103 nan 8.190 nan 0.000 0.425 133 A N 4.367 127.199 122.820 0.020 0.000 1.877 133 A HA 0.012 4.332 4.320 0.000 0.000 0.216 133 A C 1.006 178.594 177.584 0.006 0.000 1.186 133 A CA 1.814 53.857 52.037 0.011 0.000 0.620 133 A CB -0.247 18.766 19.000 0.021 0.000 0.822 133 A HN 0.890 nan 8.150 nan 0.000 0.443 134 D N -2.240 118.170 120.400 0.017 0.000 2.469 134 D HA 0.419 5.059 4.640 0.000 0.000 0.251 134 D C -2.248 174.057 176.300 0.009 0.000 1.173 134 D CA -1.982 52.025 54.000 0.013 0.000 0.882 134 D CB 1.633 42.447 40.800 0.024 0.000 1.129 134 D HN -0.110 nan 8.370 nan 0.000 0.549 135 P HA -0.046 nan 4.420 nan 0.000 0.216 135 P C 0.808 178.093 177.300 -0.025 0.000 1.153 135 P CA 0.761 63.844 63.100 -0.028 0.000 0.844 135 P CB 0.528 32.208 31.700 -0.035 0.000 0.787 136 D N -1.228 119.164 120.400 -0.012 0.000 2.183 136 D HA -0.157 4.483 4.640 0.000 0.000 0.203 136 D C 1.920 178.224 176.300 0.007 0.000 0.969 136 D CA 0.781 54.776 54.000 -0.008 0.000 0.842 136 D CB -0.144 40.654 40.800 -0.004 0.000 0.957 136 D HN -0.064 nan 8.370 nan 0.000 0.484 137 E N -0.149 120.065 120.200 0.022 0.000 2.072 137 E HA -0.129 4.221 4.350 0.000 0.000 0.191 137 E C 2.009 178.655 176.600 0.076 0.000 0.985 137 E CA 0.781 57.211 56.400 0.050 0.000 0.801 137 E CB -0.314 29.421 29.700 0.058 0.000 0.750 137 E HN 0.327 nan 8.360 nan 0.000 0.452 138 M N 0.147 119.782 119.600 0.058 0.000 2.065 138 M HA -0.241 4.239 4.480 0.000 0.000 0.259 138 M C 2.442 178.700 176.300 -0.070 0.000 1.069 138 M CA 2.039 57.359 55.300 0.033 0.000 1.110 138 M CB -0.224 32.344 32.600 -0.053 0.000 1.328 138 M HN 0.060 nan 8.290 nan 0.000 0.405 139 R N 0.453 120.905 120.500 -0.080 0.000 2.134 139 R HA -0.255 4.085 4.340 0.000 0.000 0.248 139 R C 1.947 178.232 176.300 -0.024 0.000 1.143 139 R CA 2.486 58.539 56.100 -0.079 0.000 0.957 139 R CB -0.298 29.969 30.300 -0.056 0.000 0.867 139 R HN 0.400 nan 8.270 nan 0.000 0.441 140 K N 0.042 120.454 120.400 0.020 0.000 2.057 140 K HA -0.132 4.188 4.320 0.000 0.000 0.207 140 K C 2.104 178.766 176.600 0.103 0.000 1.049 140 K CA 1.970 58.288 56.287 0.052 0.000 0.931 140 K CB -0.003 32.528 32.500 0.053 0.000 0.714 140 K HN 0.398 nan 8.250 nan 0.000 0.440 141 E N 0.171 120.471 120.200 0.167 0.000 2.072 141 E HA -0.148 4.202 4.350 0.000 0.000 0.191 141 E C 2.001 178.830 176.600 0.381 0.000 0.985 141 E CA 1.102 57.693 56.400 0.317 0.000 0.801 141 E CB 0.018 30.032 29.700 0.523 0.000 0.750 141 E HN 0.025 nan 8.360 nan 0.000 0.452 142 V N 1.669 121.668 119.914 0.142 0.000 2.343 142 V HA -0.231 3.889 4.120 0.000 0.000 0.247 142 V C 2.289 178.430 176.094 0.079 0.000 1.051 142 V CA 1.269 63.541 62.300 -0.046 0.000 1.036 142 V CB -0.385 31.193 31.823 -0.409 0.000 0.654 142 V HN 0.226 nan 8.190 nan 0.000 0.451 143 L N -0.374 120.885 121.223 0.059 0.000 2.012 143 L HA -0.214 4.126 4.340 0.000 0.000 0.210 143 L C 2.285 179.225 176.870 0.117 0.000 1.073 143 L CA 2.277 57.162 54.840 0.074 0.000 0.748 143 L CB -0.673 41.418 42.059 0.053 0.000 0.891 143 L HN 0.292 nan 8.230 nan 0.000 0.431 144 M N -1.236 118.448 119.600 0.139 0.000 2.117 144 M HA -0.263 4.217 4.480 0.000 0.000 0.262 144 M C 2.378 178.778 176.300 0.166 0.000 1.065 144 M CA 2.069 57.454 55.300 0.142 0.000 1.114 144 M CB -0.113 32.567 32.600 0.135 0.000 1.361 144 M HN 0.512 nan 8.290 nan 0.000 0.408 145 Q N 0.404 120.336 119.800 0.221 0.000 2.061 145 Q HA -0.197 4.143 4.340 0.000 0.000 0.204 145 Q C 1.860 177.982 176.000 0.203 0.000 0.984 145 Q CA 1.841 57.783 55.803 0.232 0.000 0.846 145 Q CB -0.242 28.706 28.738 0.349 0.000 0.902 145 Q HN 0.593 nan 8.270 nan 0.000 0.421 146 L N 0.093 121.431 121.223 0.191 0.000 2.046 146 L HA -0.215 4.125 4.340 0.000 0.000 0.208 146 L C 2.384 179.325 176.870 0.118 0.000 1.077 146 L CA 0.948 55.883 54.840 0.157 0.000 0.747 146 L CB -0.387 41.749 42.059 0.129 0.000 0.896 146 L HN 0.319 nan 8.230 nan 0.000 0.432 147 L N -0.591 120.718 121.223 0.143 0.000 2.056 147 L HA -0.197 4.143 4.340 0.000 0.000 0.207 147 L C 2.381 179.384 176.870 0.222 0.000 1.078 147 L CA 0.849 55.811 54.840 0.204 0.000 0.749 147 L CB -0.670 41.531 42.059 0.237 0.000 0.901 147 L HN 0.323 nan 8.230 nan 0.000 0.433 148 N N -0.064 118.738 118.700 0.170 0.000 2.061 148 N HA -0.177 4.564 4.740 0.000 0.000 0.193 148 N C 1.850 177.432 175.510 0.121 0.000 1.030 148 N CA 1.448 54.584 53.050 0.144 0.000 0.856 148 N CB -0.568 37.991 38.487 0.120 0.000 1.023 148 N HN 0.104 nan 8.380 nan 0.000 0.424 149 V N 1.335 121.316 119.914 0.112 0.000 2.307 149 V HA -0.188 3.932 4.120 0.000 0.000 0.245 149 V C 2.430 178.521 176.094 -0.006 0.000 1.045 149 V CA 1.560 63.911 62.300 0.085 0.000 1.024 149 V CB -0.489 31.424 31.823 0.150 0.000 0.651 149 V HN 0.376 nan 8.190 nan 0.000 0.449 150 K N -0.301 120.050 120.400 -0.081 0.000 2.057 150 K HA -0.192 4.128 4.320 0.000 0.000 0.207 150 K C 1.583 177.949 176.600 -0.389 0.000 1.049 150 K CA 1.900 58.008 56.287 -0.297 0.000 0.931 150 K CB -0.207 32.015 32.500 -0.463 0.000 0.714 150 K HN 0.534 nan 8.250 nan 0.000 0.440 151 Y N 0.311 120.616 120.300 0.008 0.000 2.583 151 Y HA 0.268 4.818 4.550 0.000 0.000 0.294 151 Y C 0.944 176.849 175.900 0.009 0.000 1.170 151 Y CA 0.101 58.205 58.100 0.005 0.000 1.265 151 Y CB 0.447 38.912 38.460 0.008 0.000 1.119 151 Y HN 0.333 nan 8.280 nan 0.000 0.522 152 G N 0.940 109.789 108.800 0.083 0.000 2.283 152 G HA2 -0.382 3.578 3.960 0.000 0.000 0.280 152 G HA3 -0.382 3.578 3.960 0.000 0.000 0.280 152 G C 1.187 176.129 174.900 0.069 0.000 1.029 152 G CA 0.465 45.601 45.100 0.060 0.000 0.840 152 G HN 0.527 nan 8.290 nan 0.000 0.505 153 R N -1.067 119.484 120.500 0.086 0.000 2.297 153 R HA 0.327 4.667 4.340 0.000 0.000 0.197 153 R C 1.094 177.425 176.300 0.051 0.000 0.943 153 R CA 1.053 57.193 56.100 0.068 0.000 1.038 153 R CB 0.371 30.718 30.300 0.078 0.000 0.957 153 R HN 0.736 nan 8.270 nan 0.000 0.484 154 V N -3.899 116.048 119.914 0.054 0.000 3.078 154 V HA 0.608 4.728 4.120 0.000 0.000 0.311 154 V C -0.398 175.719 176.094 0.038 0.000 1.138 154 V CA -0.997 61.328 62.300 0.043 0.000 1.007 154 V CB 2.299 34.154 31.823 0.053 0.000 1.045 154 V HN -0.188 nan 8.190 nan 0.000 0.432 155 S N 0.620 116.334 115.700 0.023 0.000 2.607 155 S HA 0.581 5.051 4.470 0.000 0.000 0.303 155 S C -0.511 174.092 174.600 0.004 0.000 1.086 155 S CA -0.194 58.014 58.200 0.013 0.000 0.995 155 S CB 1.021 64.222 63.200 0.002 0.000 1.084 155 S HN 1.084 nan 8.310 nan 0.000 0.507 156 D N 1.656 122.055 120.400 -0.002 0.000 2.746 156 D HA -0.095 4.545 4.640 0.000 0.000 0.241 156 D C -2.591 173.681 176.300 -0.046 0.000 1.140 156 D CA 0.196 54.180 54.000 -0.026 0.000 0.707 156 D CB -0.699 40.073 40.800 -0.047 0.000 1.034 156 D HN 0.217 nan 8.370 nan 0.000 0.423 157 P HA 0.040 nan 4.420 nan 0.000 0.267 157 P C 1.138 178.306 177.300 -0.220 0.000 1.205 157 P CA -0.141 62.951 63.100 -0.014 0.000 0.765 157 P CB 0.511 32.347 31.700 0.226 0.000 0.828 158 N N 2.384 120.804 118.700 -0.467 0.000 2.149 158 N HA -0.121 4.619 4.740 0.000 0.000 0.188 158 N C 1.676 176.576 175.510 -1.016 0.000 1.019 158 N CA 1.487 53.959 53.050 -0.963 0.000 0.857 158 N CB -0.406 36.958 38.487 -1.871 0.000 0.997 158 N HN 0.537 nan 8.380 nan 0.000 0.426 159 G N 0.443 108.756 108.800 -0.812 0.000 2.990 159 G HA2 0.343 4.303 3.960 0.000 0.000 0.206 159 G HA3 0.343 4.303 3.960 0.000 0.000 0.206 159 G C 0.653 175.474 174.900 -0.130 0.000 1.169 159 G CA 0.423 45.138 45.100 -0.643 0.000 0.819 159 G HN 0.556 nan 8.290 nan 0.000 0.517 160 G N -0.648 108.117 108.800 -0.058 0.000 2.707 160 G HA2 -0.147 3.813 3.960 0.000 0.000 0.686 160 G HA3 -0.147 3.813 3.960 0.000 0.000 0.686 160 G C -0.097 174.933 174.900 0.216 0.000 1.315 160 G CA -0.324 44.825 45.100 0.082 0.000 0.832 160 G HN 0.639 nan 8.290 nan 0.000 0.573 161 R N -0.701 119.863 120.500 0.107 0.000 2.679 161 R HA 0.351 4.691 4.340 0.000 0.000 0.268 161 R C 0.339 176.662 176.300 0.039 0.000 1.044 161 R CA -0.144 55.995 56.100 0.066 0.000 1.105 161 R CB 0.308 30.620 30.300 0.020 0.000 0.989 161 R HN 0.610 nan 8.270 nan 0.000 0.447 162 V N 6.197 126.093 119.914 -0.031 0.000 2.339 162 V HA 0.061 4.181 4.120 0.000 0.000 0.261 162 V C 0.065 176.085 176.094 -0.123 0.000 1.058 162 V CA -0.639 61.566 62.300 -0.158 0.000 0.897 162 V CB 0.113 31.820 31.823 -0.193 0.000 1.052 162 V HN 0.891 nan 8.190 nan 0.000 0.480 163 N N 4.482 123.108 118.700 -0.124 0.000 2.514 163 N HA 0.222 4.962 4.740 0.000 0.000 0.299 163 N C 1.102 176.541 175.510 -0.118 0.000 1.292 163 N CA -0.786 52.209 53.050 -0.092 0.000 0.963 163 N CB 0.539 38.989 38.487 -0.062 0.000 1.124 163 N HN 0.317 nan 8.380 nan 0.000 0.580 164 K N -0.830 119.517 120.400 -0.089 0.000 2.057 164 K HA -0.160 4.160 4.320 0.000 0.000 0.207 164 K C 0.499 177.033 176.600 -0.109 0.000 1.049 164 K CA 1.582 57.815 56.287 -0.090 0.000 0.931 164 K CB -0.251 32.212 32.500 -0.061 0.000 0.714 164 K HN 0.430 nan 8.250 nan 0.000 0.440 165 D N 0.307 120.646 120.400 -0.102 0.000 2.144 165 D HA -0.123 4.517 4.640 0.000 0.000 0.199 165 D C 1.962 178.156 176.300 -0.177 0.000 0.984 165 D CA 0.880 54.816 54.000 -0.107 0.000 0.834 165 D CB -0.057 40.700 40.800 -0.071 0.000 0.955 165 D HN 0.032 nan 8.370 nan 0.000 0.465 166 V N 1.000 120.760 119.914 -0.257 0.000 2.358 166 V HA -0.188 3.932 4.120 0.000 0.000 0.246 166 V C 2.445 178.269 176.094 -0.451 0.000 1.047 166 V CA 1.537 63.543 62.300 -0.491 0.000 1.035 166 V CB -0.382 31.049 31.823 -0.653 0.000 0.658 166 V HN 0.223 nan 8.190 nan 0.000 0.452 167 E N 0.070 120.080 120.200 -0.316 0.000 2.118 167 E HA -0.265 4.085 4.350 0.000 0.000 0.195 167 E C 2.172 178.648 176.600 -0.205 0.000 0.992 167 E CA 1.576 57.819 56.400 -0.262 0.000 0.804 167 E CB -0.013 29.561 29.700 -0.209 0.000 0.741 167 E HN 0.713 nan 8.360 nan 0.000 0.458 168 E N 0.415 120.516 120.200 -0.167 0.000 2.072 168 E HA -0.161 4.189 4.350 0.000 0.000 0.191 168 E C 2.247 178.784 176.600 -0.105 0.000 0.985 168 E CA 0.855 57.187 56.400 -0.114 0.000 0.801 168 E CB -0.083 29.567 29.700 -0.084 0.000 0.750 168 E HN 0.355 nan 8.360 nan 0.000 0.452 169 I N 0.930 121.417 120.570 -0.137 0.000 2.439 169 I HA -0.218 3.952 4.170 0.000 0.000 0.251 169 I C 2.095 178.166 176.117 -0.077 0.000 1.139 169 I CA 0.771 62.016 61.300 -0.092 0.000 1.438 169 I CB 0.099 38.047 38.000 -0.086 0.000 1.085 169 I HN 0.107 nan 8.210 nan 0.000 0.427 170 I N -0.049 120.432 120.570 -0.148 0.000 2.226 170 I HA -0.301 3.869 4.170 0.000 0.000 0.245 170 I C 2.537 178.621 176.117 -0.056 0.000 1.100 170 I CA 1.190 62.438 61.300 -0.087 0.000 1.374 170 I CB -0.301 37.609 38.000 -0.151 0.000 1.057 170 I HN 0.112 nan 8.210 nan 0.000 0.413 171 S N 0.442 116.093 115.700 -0.081 0.000 2.383 171 S HA -0.240 4.230 4.470 0.000 0.000 0.229 171 S C 1.992 176.581 174.600 -0.019 0.000 1.030 171 S CA 1.676 59.846 58.200 -0.051 0.000 1.002 171 S CB -0.327 62.837 63.200 -0.060 0.000 0.829 171 S HN 0.447 nan 8.310 nan 0.000 0.467 172 M N 1.328 120.918 119.600 -0.018 0.000 2.132 172 M HA -0.072 4.408 4.480 0.000 0.000 0.263 172 M C 2.142 178.448 176.300 0.009 0.000 1.065 172 M CA 1.526 56.825 55.300 -0.001 0.000 1.122 172 M CB -0.354 32.248 32.600 0.005 0.000 1.365 172 M HN 0.344 nan 8.290 nan 0.000 0.411 173 A N -0.125 122.705 122.820 0.016 0.000 1.902 173 A HA -0.107 4.213 4.320 0.000 0.000 0.217 173 A C 2.052 179.645 177.584 0.015 0.000 1.181 173 A CA 1.797 53.849 52.037 0.025 0.000 0.623 173 A CB -1.153 17.879 19.000 0.053 0.000 0.818 173 A HN 0.415 nan 8.150 nan 0.000 0.443 174 V N 0.864 120.790 119.914 0.019 0.000 2.231 174 V HA -0.312 3.808 4.120 0.000 0.000 0.248 174 V C 2.279 178.383 176.094 0.017 0.000 1.054 174 V CA 2.480 64.795 62.300 0.025 0.000 1.015 174 V CB -0.882 30.962 31.823 0.035 0.000 0.638 174 V HN 0.541 nan 8.190 nan 0.000 0.444 175 D N 0.008 120.415 120.400 0.012 0.000 2.116 175 D HA -0.194 4.446 4.640 0.000 0.000 0.193 175 D C 1.914 178.211 176.300 -0.004 0.000 0.998 175 D CA 1.676 55.680 54.000 0.007 0.000 0.836 175 D CB -0.524 40.279 40.800 0.005 0.000 0.951 175 D HN 0.446 nan 8.370 nan 0.000 0.449 176 D N 0.119 120.512 120.400 -0.011 0.000 2.149 176 D HA -0.104 4.536 4.640 0.000 0.000 0.198 176 D C 2.296 178.572 176.300 -0.040 0.000 0.990 176 D CA 0.444 54.426 54.000 -0.031 0.000 0.839 176 D CB -0.251 40.524 40.800 -0.040 0.000 0.948 176 D HN 0.264 nan 8.370 nan 0.000 0.460 177 L N 0.088 121.294 121.223 -0.027 0.000 2.240 177 L HA -0.058 4.282 4.340 0.000 0.000 0.211 177 L C 2.214 179.073 176.870 -0.018 0.000 1.106 177 L CA 0.631 55.453 54.840 -0.030 0.000 0.793 177 L CB 0.001 42.048 42.059 -0.021 0.000 0.927 177 L HN -0.107 nan 8.230 nan 0.000 0.446 178 E N 0.121 120.317 120.200 -0.006 0.000 2.230 178 E HA -0.089 4.261 4.350 0.000 0.000 0.192 178 E C 1.600 178.196 176.600 -0.005 0.000 0.987 178 E CA 0.602 57.003 56.400 0.001 0.000 0.841 178 E CB 0.185 29.893 29.700 0.013 0.000 0.783 178 E HN 0.259 nan 8.360 nan 0.000 0.481 179 N N -0.186 118.506 118.700 -0.012 0.000 2.398 179 N HA 0.042 4.782 4.740 0.000 0.000 0.188 179 N C -0.234 175.261 175.510 -0.025 0.000 1.122 179 N CA 0.206 53.246 53.050 -0.016 0.000 0.866 179 N CB 0.236 38.714 38.487 -0.017 0.000 0.970 179 N HN 0.261 nan 8.380 nan 0.000 0.462 180 M N 0.555 120.137 119.600 -0.030 0.000 2.300 180 M HA 0.137 4.617 4.480 0.000 0.000 0.348 180 M C -1.241 175.042 176.300 -0.029 0.000 1.151 180 M CA -0.450 54.827 55.300 -0.039 0.000 1.046 180 M CB 1.362 33.929 32.600 -0.055 0.000 1.647 180 M HN -0.225 nan 8.290 nan 0.000 0.451 181 D N 3.920 124.303 120.400 -0.028 0.000 2.549 181 D HA 0.285 4.925 4.640 0.000 0.000 0.251 181 D C -0.761 175.525 176.300 -0.024 0.000 1.153 181 D CA -0.400 53.587 54.000 -0.021 0.000 0.861 181 D CB 1.290 42.081 40.800 -0.014 0.000 1.207 181 D HN 0.381 nan 8.370 nan 0.000 0.543 182 L N 3.173 124.381 121.223 -0.025 0.000 2.791 182 L HA 0.336 4.676 4.340 0.000 0.000 0.239 182 L C 0.207 177.066 176.870 -0.018 0.000 1.203 182 L CA -0.180 54.645 54.840 -0.026 0.000 1.002 182 L CB -1.027 41.009 42.059 -0.037 0.000 1.295 182 L HN 0.303 nan 8.230 nan 0.000 0.504 183 N N -0.100 118.592 118.700 -0.013 0.000 2.495 183 N HA 0.440 5.180 4.740 0.000 0.000 0.280 183 N C -1.936 173.569 175.510 -0.008 0.000 1.168 183 N CA -1.018 52.026 53.050 -0.009 0.000 0.978 183 N CB 0.828 39.311 38.487 -0.006 0.000 1.191 183 N HN -0.023 nan 8.380 nan 0.000 0.497 184 P HA 0.000 nan 4.420 nan 0.000 0.216 184 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 184 P CB 0.000 31.696 31.700 -0.006 0.000 0.726