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 3o2r_1_A DATA FIRST_RESID 3 DATA SEQUENCE NIEKLEQSLT YEFKDKNLLI HALTHKSFKK SYNNERLEFL GDAVLDLVVG DATA SEQUENCE EYLFHKFAKD AEGDLSKLRA ALVNEKSFAK IANSLNLGDF ILMSVAEENN DATA SEQUENCE GGKEKPSILS DALEAIIGAI HLEAGFEFAK TIALRLIEKN FPQI 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.686 175.510 0.293 0.000 1.280 3 N CA 0.000 53.163 53.050 0.189 0.000 0.885 3 N CB 0.000 38.586 38.487 0.166 0.000 1.341 4 I N 1.831 122.512 120.570 0.185 0.000 2.248 4 I HA -0.213 3.958 4.170 0.002 0.000 0.248 4 I C 1.653 177.738 176.117 -0.052 0.000 1.107 4 I CA 1.857 63.175 61.300 0.029 0.000 1.373 4 I CB 0.078 38.077 38.000 -0.002 0.000 1.055 4 I HN 0.069 nan 8.210 nan 0.000 0.418 5 E N 1.140 121.346 120.200 0.010 0.000 2.160 5 E HA -0.250 4.101 4.350 0.002 0.000 0.195 5 E C 2.057 178.655 176.600 -0.003 0.000 0.991 5 E CA 1.153 57.553 56.400 -0.001 0.000 0.810 5 E CB -0.200 29.509 29.700 0.015 0.000 0.742 5 E HN 0.618 nan 8.360 nan 0.000 0.466 6 K N 0.368 120.791 120.400 0.040 0.000 2.026 6 K HA -0.149 4.172 4.320 0.002 0.000 0.208 6 K C 2.207 178.792 176.600 -0.025 0.000 1.048 6 K CA 0.872 57.199 56.287 0.066 0.000 0.929 6 K CB -0.253 32.367 32.500 0.199 0.000 0.713 6 K HN 0.014 nan 8.250 nan 0.000 0.439 7 L N 2.106 123.183 121.223 -0.244 0.000 2.046 7 L HA -0.169 4.172 4.340 0.002 0.000 0.208 7 L C 1.798 178.565 176.870 -0.172 0.000 1.077 7 L CA 1.806 56.386 54.840 -0.433 0.000 0.747 7 L CB -0.362 41.076 42.059 -1.034 0.000 0.896 7 L HN 0.141 nan 8.230 nan 0.000 0.432 8 E N -1.049 119.087 120.200 -0.106 0.000 2.118 8 E HA -0.308 4.043 4.350 0.002 0.000 0.195 8 E C 2.117 178.720 176.600 0.005 0.000 0.992 8 E CA 1.304 57.706 56.400 0.003 0.000 0.804 8 E CB -0.130 29.578 29.700 0.013 0.000 0.741 8 E HN 0.498 nan 8.360 nan 0.000 0.458 9 Q N 0.576 120.371 119.800 -0.009 0.000 2.079 9 Q HA -0.092 4.249 4.340 0.002 0.000 0.200 9 Q C 2.050 178.056 176.000 0.010 0.000 0.974 9 Q CA 1.770 57.575 55.803 0.004 0.000 0.840 9 Q CB -0.183 28.559 28.738 0.007 0.000 0.898 9 Q HN 0.037 nan 8.270 nan 0.000 0.430 10 S N 0.016 115.717 115.700 0.002 0.000 2.382 10 S HA -0.078 4.393 4.470 0.002 0.000 0.228 10 S C 1.676 176.282 174.600 0.010 0.000 1.027 10 S CA 1.188 59.392 58.200 0.006 0.000 0.991 10 S CB -0.253 62.950 63.200 0.005 0.000 0.823 10 S HN 0.405 nan 8.310 nan 0.000 0.469 11 L N 1.607 122.842 121.223 0.019 0.000 2.395 11 L HA -0.003 4.338 4.340 0.002 0.000 0.218 11 L C 1.254 178.170 176.870 0.077 0.000 1.130 11 L CA 0.900 55.770 54.840 0.049 0.000 0.826 11 L CB -0.982 41.135 42.059 0.097 0.000 0.941 11 L HN 0.512 nan 8.230 nan 0.000 0.451 12 T N -3.705 110.889 114.554 0.066 0.000 3.996 12 T HA -0.340 4.011 4.350 0.002 0.000 0.348 12 T C -0.318 174.473 174.700 0.153 0.000 0.757 12 T CA 0.961 63.107 62.100 0.077 0.000 1.898 12 T CB -2.591 66.311 68.868 0.057 0.000 1.861 12 T HN 0.444 nan 8.240 nan 0.000 0.821 13 Y N -0.488 119.808 120.300 -0.008 0.000 2.401 13 Y HA 0.562 5.113 4.550 0.001 0.000 0.330 13 Y C -0.738 175.115 175.900 -0.077 0.000 1.071 13 Y CA -1.381 56.681 58.100 -0.065 0.000 1.049 13 Y CB 2.124 40.486 38.460 -0.162 0.000 1.239 13 Y HN 0.315 nan 8.280 nan 0.000 0.437 14 E N 5.423 125.117 120.200 -0.843 0.000 2.081 14 E HA 0.334 4.685 4.350 0.002 0.000 0.276 14 E C -1.521 174.523 176.600 -0.926 0.000 0.950 14 E CA -0.381 55.662 56.400 -0.596 0.000 0.776 14 E CB 0.306 29.802 29.700 -0.341 0.000 1.094 14 E HN 0.478 nan 8.360 nan 0.000 0.402 15 F N 3.971 123.651 119.950 -0.449 0.000 2.572 15 F HA 0.054 4.582 4.527 0.002 0.000 0.370 15 F C 1.437 177.138 175.800 -0.164 0.000 1.103 15 F CA 0.230 58.127 58.000 -0.172 0.000 1.286 15 F CB 0.690 39.705 39.000 0.025 0.000 1.105 15 F HN 0.527 nan 8.300 nan 0.000 0.583 16 K N 0.844 121.256 120.400 0.021 0.000 2.007 16 K HA -0.086 4.235 4.320 0.002 0.000 0.206 16 K C 0.219 176.874 176.600 0.092 0.000 1.047 16 K CA 1.161 57.457 56.287 0.015 0.000 0.937 16 K CB -0.190 32.308 32.500 -0.003 0.000 0.718 16 K HN 0.427 nan 8.250 nan 0.000 0.438 17 D N 0.656 121.161 120.400 0.175 0.000 2.428 17 D HA 0.070 4.711 4.640 0.002 0.000 0.221 17 D C 0.262 176.662 176.300 0.167 0.000 1.123 17 D CA -0.074 54.018 54.000 0.154 0.000 0.869 17 D CB 0.684 41.573 40.800 0.148 0.000 1.032 17 D HN -0.181 nan 8.370 nan 0.000 0.506 18 K N 2.782 123.234 120.400 0.087 0.000 2.147 18 K HA -0.089 4.231 4.320 0.002 0.000 0.205 18 K C 1.201 177.774 176.600 -0.046 0.000 1.049 18 K CA 0.622 56.911 56.287 0.005 0.000 0.936 18 K CB -0.080 32.423 32.500 0.005 0.000 0.722 18 K HN 0.443 nan 8.250 nan 0.000 0.446 19 N N 1.187 119.898 118.700 0.019 0.000 2.289 19 N HA -0.091 4.650 4.740 0.002 0.000 0.184 19 N C 1.892 177.454 175.510 0.087 0.000 1.016 19 N CA 0.641 53.721 53.050 0.051 0.000 0.872 19 N CB -0.149 38.382 38.487 0.073 0.000 0.973 19 N HN 0.187 nan 8.380 nan 0.000 0.433 20 L N 0.183 121.444 121.223 0.063 0.000 2.056 20 L HA -0.136 4.205 4.340 0.002 0.000 0.207 20 L C 2.229 179.020 176.870 -0.131 0.000 1.078 20 L CA 0.610 55.494 54.840 0.074 0.000 0.749 20 L CB -0.291 41.870 42.059 0.168 0.000 0.901 20 L HN 0.139 nan 8.230 nan 0.000 0.433 21 L N 0.209 121.132 121.223 -0.499 0.000 2.027 21 L HA -0.177 4.164 4.340 0.002 0.000 0.206 21 L C 2.285 178.993 176.870 -0.271 0.000 1.074 21 L CA 1.742 56.136 54.840 -0.743 0.000 0.745 21 L CB -0.389 40.990 42.059 -1.133 0.000 0.898 21 L HN 0.091 nan 8.230 nan 0.000 0.433 22 I N -1.119 119.371 120.570 -0.133 0.000 2.286 22 I HA -0.348 3.823 4.170 0.002 0.000 0.248 22 I C 2.468 178.650 176.117 0.109 0.000 1.115 22 I CA 1.577 62.874 61.300 -0.005 0.000 1.392 22 I CB -0.556 37.463 38.000 0.032 0.000 1.065 22 I HN 0.455 nan 8.210 nan 0.000 0.418 23 H N 0.804 119.893 119.070 0.032 0.000 2.319 23 H HA -0.192 4.365 4.556 0.001 0.000 0.299 23 H C 2.350 177.607 175.328 -0.119 0.000 1.092 23 H CA 1.276 57.293 56.048 -0.052 0.000 1.302 23 H CB 0.184 29.885 29.762 -0.102 0.000 1.373 23 H HN 0.358 nan 8.280 nan 0.000 0.497 24 A N 0.426 123.259 122.820 0.022 0.000 2.019 24 A HA -0.105 4.216 4.320 0.002 0.000 0.219 24 A C 2.173 179.747 177.584 -0.017 0.000 1.164 24 A CA 1.089 53.098 52.037 -0.048 0.000 0.644 24 A CB -0.441 18.513 19.000 -0.077 0.000 0.805 24 A HN 0.454 nan 8.150 nan 0.000 0.449 25 L N -0.200 121.017 121.223 -0.010 0.000 2.591 25 L HA 0.048 4.389 4.340 0.002 0.000 0.228 25 L C 0.055 176.925 176.870 -0.001 0.000 1.133 25 L CA 0.056 54.894 54.840 -0.003 0.000 0.880 25 L CB -0.035 42.015 42.059 -0.015 0.000 1.033 25 L HN 0.111 nan 8.230 nan 0.000 0.450 26 T N 0.056 114.631 114.554 0.035 0.000 2.794 26 T HA 0.108 4.459 4.350 0.002 0.000 0.304 26 T C 0.103 174.861 174.700 0.097 0.000 0.973 26 T CA -0.267 61.863 62.100 0.051 0.000 0.972 26 T CB 0.040 69.015 68.868 0.179 0.000 0.952 26 T HN 0.118 nan 8.240 nan 0.000 0.509 27 H N 3.569 122.646 119.070 0.011 0.000 2.771 27 H HA 0.041 4.598 4.556 0.002 0.000 0.364 27 H C 1.427 176.825 175.328 0.116 0.000 1.133 27 H CA 0.220 56.300 56.048 0.053 0.000 1.423 27 H CB 0.920 30.705 29.762 0.037 0.000 1.425 27 H HN 0.668 nan 8.280 nan 0.000 0.606 28 K N 1.224 121.239 120.400 -0.643 0.000 2.360 28 K HA -0.131 4.190 4.320 0.002 0.000 0.201 28 K C 1.643 178.170 176.600 -0.122 0.000 1.046 28 K CA 1.539 57.630 56.287 -0.328 0.000 0.940 28 K CB 0.004 32.305 32.500 -0.332 0.000 0.748 28 K HN 0.443 nan 8.250 nan 0.000 0.465 29 S N -0.123 115.578 115.700 0.002 0.000 2.481 29 S HA -0.083 4.388 4.470 0.002 0.000 0.231 29 S C 1.666 176.415 174.600 0.248 0.000 0.996 29 S CA 0.080 58.411 58.200 0.218 0.000 0.942 29 S CB -0.466 62.969 63.200 0.393 0.000 0.768 29 S HN 0.393 nan 8.310 nan 0.000 0.520 30 F N 2.359 122.374 119.950 0.108 0.000 2.098 30 F HA 0.376 4.904 4.527 0.001 0.000 0.294 30 F C 0.894 176.735 175.800 0.069 0.000 1.107 30 F CA 0.673 58.731 58.000 0.098 0.000 1.234 30 F CB 0.063 39.135 39.000 0.119 0.000 1.002 30 F HN 0.147 nan 8.300 nan 0.000 0.472 31 K N 0.484 120.943 120.400 0.098 0.000 2.535 31 K HA 0.257 4.578 4.320 0.002 0.000 0.251 31 K C -1.155 175.481 176.600 0.059 0.000 0.942 31 K CA -0.924 55.354 56.287 -0.014 0.000 0.798 31 K CB 1.597 34.128 32.500 0.052 0.000 1.267 31 K HN -0.224 nan 8.250 nan 0.000 0.434 32 K N 1.812 122.219 120.400 0.011 0.000 2.484 32 K HA 0.045 4.366 4.320 0.002 0.000 0.280 32 K C -0.413 176.224 176.600 0.062 0.000 1.013 32 K CA 1.323 57.627 56.287 0.027 0.000 1.029 32 K CB 0.167 32.667 32.500 0.001 0.000 0.902 32 K HN 0.714 nan 8.250 nan 0.000 0.481 33 S N 1.687 117.428 115.700 0.068 0.000 3.358 33 S HA -0.264 4.207 4.470 0.002 0.000 0.309 33 S C -0.731 173.970 174.600 0.167 0.000 1.247 33 S CA 1.431 59.683 58.200 0.087 0.000 0.961 33 S CB -2.110 61.129 63.200 0.065 0.000 1.074 33 S HN 0.685 nan 8.310 nan 0.000 0.625 34 Y N 1.667 121.978 120.300 0.018 0.000 2.301 34 Y HA 0.535 5.086 4.550 0.001 0.000 0.325 34 Y C -0.614 175.329 175.900 0.071 0.000 1.103 34 Y CA -0.454 57.653 58.100 0.012 0.000 1.182 34 Y CB 0.777 39.196 38.460 -0.070 0.000 1.139 34 Y HN 0.394 nan 8.280 nan 0.000 0.443 35 N N 1.200 119.847 118.700 -0.090 0.000 3.106 35 N HA 0.227 4.968 4.740 0.002 0.000 0.253 35 N C -0.953 174.551 175.510 -0.011 0.000 1.506 35 N CA -0.763 52.277 53.050 -0.016 0.000 0.876 35 N CB 0.268 38.755 38.487 0.001 0.000 1.452 35 N HN 0.316 nan 8.380 nan 0.000 0.542 36 N N -0.803 117.888 118.700 -0.015 0.000 2.383 36 N HA 0.015 4.756 4.740 0.002 0.000 0.192 36 N C 0.072 175.545 175.510 -0.062 0.000 1.141 36 N CA 0.282 53.296 53.050 -0.061 0.000 0.851 36 N CB -0.055 38.422 38.487 -0.018 0.000 0.976 36 N HN 0.546 nan 8.380 nan 0.000 0.465 37 E N 1.334 121.507 120.200 -0.046 0.000 2.077 37 E HA -0.108 4.243 4.350 0.002 0.000 0.193 37 E C 1.600 178.202 176.600 0.003 0.000 0.989 37 E CA 0.864 57.254 56.400 -0.017 0.000 0.800 37 E CB -0.088 29.595 29.700 -0.028 0.000 0.746 37 E HN 0.521 nan 8.360 nan 0.000 0.452 38 R N 0.401 120.877 120.500 -0.040 0.000 2.075 38 R HA -0.026 4.315 4.340 0.002 0.000 0.232 38 R C 2.655 178.981 176.300 0.043 0.000 1.126 38 R CA 0.797 56.889 56.100 -0.013 0.000 0.963 38 R CB -0.335 29.927 30.300 -0.064 0.000 0.858 38 R HN 0.117 nan 8.270 nan 0.000 0.435 39 L N 0.640 121.820 121.223 -0.071 0.000 2.083 39 L HA -0.183 4.158 4.340 0.002 0.000 0.209 39 L C 2.664 179.533 176.870 -0.001 0.000 1.083 39 L CA 1.329 56.132 54.840 -0.062 0.000 0.752 39 L CB -0.447 41.513 42.059 -0.165 0.000 0.899 39 L HN 0.321 nan 8.230 nan 0.000 0.433 40 E N 0.366 120.575 120.200 0.015 0.000 2.051 40 E HA -0.296 4.055 4.350 0.002 0.000 0.192 40 E C 2.209 178.854 176.600 0.076 0.000 0.991 40 E CA 1.517 57.940 56.400 0.038 0.000 0.799 40 E CB -0.196 29.535 29.700 0.052 0.000 0.748 40 E HN 0.402 nan 8.360 nan 0.000 0.449 41 F N 1.272 121.205 119.950 -0.027 0.000 2.095 41 F HA -0.237 4.291 4.527 0.001 0.000 0.298 41 F C 2.117 177.902 175.800 -0.025 0.000 1.104 41 F CA 1.563 59.552 58.000 -0.019 0.000 1.232 41 F CB -0.420 38.567 39.000 -0.022 0.000 0.987 41 F HN 0.157 nan 8.300 nan 0.000 0.475 42 L N 0.860 122.093 121.223 0.017 0.000 2.017 42 L HA 0.031 4.372 4.340 0.002 0.000 0.208 42 L C 2.510 179.280 176.870 -0.168 0.000 1.073 42 L CA 2.292 57.067 54.840 -0.109 0.000 0.745 42 L CB -1.602 40.483 42.059 0.042 0.000 0.894 42 L HN 0.237 nan 8.230 nan 0.000 0.432 43 G N -1.375 107.369 108.800 -0.093 0.000 2.432 43 G HA2 -0.349 3.612 3.960 0.002 0.000 0.219 43 G HA3 -0.349 3.612 3.960 0.002 0.000 0.219 43 G C 1.306 176.145 174.900 -0.101 0.000 1.135 43 G CA 0.926 45.969 45.100 -0.095 0.000 0.767 43 G HN 0.511 nan 8.290 nan 0.000 0.550 44 D N 0.580 120.922 120.400 -0.097 0.000 2.117 44 D HA 0.021 4.662 4.640 0.002 0.000 0.197 44 D C 2.682 178.920 176.300 -0.103 0.000 0.987 44 D CA 1.405 55.373 54.000 -0.055 0.000 0.829 44 D CB -0.243 40.533 40.800 -0.041 0.000 0.961 44 D HN 0.236 nan 8.370 nan 0.000 0.460 45 A N -0.250 122.433 122.820 -0.228 0.000 1.898 45 A HA -0.092 4.229 4.320 0.002 0.000 0.216 45 A C 2.463 179.965 177.584 -0.136 0.000 1.181 45 A CA 1.421 53.323 52.037 -0.226 0.000 0.620 45 A CB -0.789 17.999 19.000 -0.354 0.000 0.819 45 A HN 0.211 nan 8.150 nan 0.000 0.442 46 V N 0.051 119.881 119.914 -0.139 0.000 2.287 46 V HA -0.275 3.846 4.120 0.002 0.000 0.248 46 V C 2.570 178.706 176.094 0.071 0.000 1.053 46 V CA 2.089 64.368 62.300 -0.034 0.000 1.027 46 V CB -0.783 30.984 31.823 -0.093 0.000 0.646 46 V HN 0.570 nan 8.190 nan 0.000 0.447 47 L N -0.359 120.878 121.223 0.022 0.000 2.093 47 L HA -0.172 4.169 4.340 0.002 0.000 0.208 47 L C 2.340 179.280 176.870 0.117 0.000 1.085 47 L CA 1.442 56.327 54.840 0.075 0.000 0.755 47 L CB -0.662 41.450 42.059 0.088 0.000 0.904 47 L HN 0.320 nan 8.230 nan 0.000 0.435 48 D N -0.220 120.226 120.400 0.077 0.000 2.144 48 D HA -0.174 4.467 4.640 0.002 0.000 0.199 48 D C 2.012 178.358 176.300 0.076 0.000 0.984 48 D CA 1.050 55.088 54.000 0.063 0.000 0.834 48 D CB 0.031 40.838 40.800 0.011 0.000 0.955 48 D HN 0.125 nan 8.370 nan 0.000 0.465 49 L N 0.186 121.457 121.223 0.079 0.000 2.095 49 L HA -0.067 4.274 4.340 0.002 0.000 0.204 49 L C 2.216 179.229 176.870 0.238 0.000 1.080 49 L CA 1.133 56.034 54.840 0.102 0.000 0.759 49 L CB -0.547 41.509 42.059 -0.005 0.000 0.914 49 L HN -0.146 nan 8.230 nan 0.000 0.439 50 V N -0.851 119.241 119.914 0.296 0.000 2.255 50 V HA -0.314 3.807 4.120 0.002 0.000 0.247 50 V C 2.499 178.729 176.094 0.226 0.000 1.051 50 V CA 1.961 64.410 62.300 0.248 0.000 1.018 50 V CB -0.620 31.253 31.823 0.084 0.000 0.641 50 V HN 0.344 nan 8.190 nan 0.000 0.445 51 V N 0.593 120.623 119.914 0.192 0.000 2.379 51 V HA -0.109 4.012 4.120 0.002 0.000 0.245 51 V C 2.617 178.870 176.094 0.265 0.000 1.044 51 V CA 1.950 64.385 62.300 0.225 0.000 1.036 51 V CB -1.337 30.589 31.823 0.171 0.000 0.664 51 V HN 0.614 nan 8.190 nan 0.000 0.453 52 G N -0.427 108.491 108.800 0.197 0.000 2.440 52 G HA2 -0.309 3.652 3.960 0.002 0.000 0.218 52 G HA3 -0.309 3.652 3.960 0.002 0.000 0.218 52 G C 1.537 176.581 174.900 0.241 0.000 1.154 52 G CA 1.045 46.253 45.100 0.180 0.000 0.767 52 G HN 0.582 nan 8.290 nan 0.000 0.552 53 E N -0.740 119.608 120.200 0.246 0.000 2.047 53 E HA -0.191 4.160 4.350 0.002 0.000 0.191 53 E C 2.097 178.968 176.600 0.452 0.000 0.987 53 E CA 0.805 57.383 56.400 0.297 0.000 0.799 53 E CB -0.355 29.514 29.700 0.281 0.000 0.752 53 E HN 0.479 nan 8.360 nan 0.000 0.449 54 Y N 1.402 121.864 120.300 0.270 0.000 2.114 54 Y HA -0.249 4.302 4.550 0.001 0.000 0.282 54 Y C 1.947 178.031 175.900 0.305 0.000 1.165 54 Y CA 1.978 60.227 58.100 0.248 0.000 1.148 54 Y CB -0.298 38.269 38.460 0.178 0.000 0.972 54 Y HN 0.046 nan 8.280 nan 0.000 0.504 55 L N -1.384 120.028 121.223 0.316 0.000 2.056 55 L HA -0.164 4.177 4.340 0.002 0.000 0.207 55 L C 2.383 179.430 176.870 0.296 0.000 1.078 55 L CA 1.416 56.438 54.840 0.304 0.000 0.749 55 L CB -0.825 41.397 42.059 0.272 0.000 0.901 55 L HN 0.293 nan 8.230 nan 0.000 0.433 56 F N 0.324 120.341 119.950 0.112 0.000 2.091 56 F HA -0.323 4.205 4.527 0.002 0.000 0.299 56 F C 2.754 178.514 175.800 -0.066 0.000 1.103 56 F CA 1.843 59.846 58.000 0.005 0.000 1.228 56 F CB -0.191 38.773 39.000 -0.059 0.000 0.984 56 F HN 0.137 nan 8.300 nan 0.000 0.477 57 H N -0.267 118.958 119.070 0.258 0.000 2.363 57 H HA -0.097 4.460 4.556 0.001 0.000 0.301 57 H C 2.199 177.459 175.328 -0.112 0.000 1.074 57 H CA 1.559 57.657 56.048 0.084 0.000 1.354 57 H CB -0.332 29.487 29.762 0.095 0.000 1.397 57 H HN 0.307 nan 8.280 nan 0.000 0.516 58 K N 0.288 120.631 120.400 -0.096 0.000 2.217 58 K HA -0.070 4.251 4.320 0.002 0.000 0.202 58 K C -0.287 175.936 176.600 -0.628 0.000 1.051 58 K CA 0.750 56.784 56.287 -0.421 0.000 0.952 58 K CB 0.233 32.329 32.500 -0.673 0.000 0.736 58 K HN 0.018 nan 8.250 nan 0.000 0.453 59 F N -0.111 119.759 119.950 -0.133 0.000 2.523 59 F HA 0.366 4.893 4.527 0.001 0.000 0.322 59 F C 0.713 176.399 175.800 -0.191 0.000 1.361 59 F CA -0.701 57.222 58.000 -0.128 0.000 1.151 59 F CB 1.086 40.026 39.000 -0.100 0.000 1.391 59 F HN -0.062 nan 8.300 nan 0.000 0.566 60 A N 0.666 123.420 122.820 -0.111 0.000 2.125 60 A HA -0.115 4.206 4.320 0.002 0.000 0.219 60 A C 1.891 179.360 177.584 -0.192 0.000 1.156 60 A CA 1.387 53.293 52.037 -0.217 0.000 0.671 60 A CB -0.211 18.691 19.000 -0.164 0.000 0.794 60 A HN 0.563 nan 8.150 nan 0.000 0.459 61 K N -0.198 120.146 120.400 -0.093 0.000 2.387 61 K HA 0.129 4.450 4.320 0.002 0.000 0.203 61 K C -0.986 175.587 176.600 -0.045 0.000 1.030 61 K CA -0.275 55.969 56.287 -0.071 0.000 1.099 61 K CB 0.424 32.898 32.500 -0.044 0.000 0.863 61 K HN 0.248 nan 8.250 nan 0.000 0.529 62 D N 1.592 121.975 120.400 -0.028 0.000 2.350 62 D HA 0.175 4.816 4.640 0.002 0.000 0.249 62 D C -0.071 176.190 176.300 -0.065 0.000 1.119 62 D CA 0.059 54.039 54.000 -0.033 0.000 0.886 62 D CB 1.138 41.918 40.800 -0.034 0.000 1.195 62 D HN 0.182 nan 8.370 nan 0.000 0.437 63 A N 1.966 124.754 122.820 -0.054 0.000 2.346 63 A HA 0.079 4.400 4.320 0.002 0.000 0.252 63 A C 1.506 179.065 177.584 -0.042 0.000 1.089 63 A CA -0.338 51.672 52.037 -0.045 0.000 0.797 63 A CB 0.358 19.337 19.000 -0.036 0.000 1.047 63 A HN 0.669 nan 8.150 nan 0.000 0.494 64 E N 1.060 121.246 120.200 -0.023 0.000 2.097 64 E HA -0.214 4.137 4.350 0.002 0.000 0.196 64 E C 1.867 178.451 176.600 -0.027 0.000 1.000 64 E CA 2.034 58.428 56.400 -0.010 0.000 0.804 64 E CB -0.646 29.057 29.700 0.004 0.000 0.740 64 E HN 0.826 nan 8.360 nan 0.000 0.454 65 G N 0.840 109.620 108.800 -0.033 0.000 2.440 65 G HA2 -0.275 3.686 3.960 0.002 0.000 0.218 65 G HA3 -0.275 3.686 3.960 0.002 0.000 0.218 65 G C 1.356 176.218 174.900 -0.062 0.000 1.154 65 G CA 1.075 46.150 45.100 -0.041 0.000 0.767 65 G HN 0.274 nan 8.290 nan 0.000 0.552 66 D N 0.249 120.602 120.400 -0.078 0.000 2.123 66 D HA 0.005 4.646 4.640 0.002 0.000 0.200 66 D C 2.716 178.915 176.300 -0.168 0.000 0.976 66 D CA 0.252 54.179 54.000 -0.123 0.000 0.831 66 D CB -0.221 40.504 40.800 -0.125 0.000 0.974 66 D HN 0.283 nan 8.370 nan 0.000 0.469 67 L N 0.324 121.471 121.223 -0.127 0.000 2.046 67 L HA -0.162 4.179 4.340 0.002 0.000 0.208 67 L C 2.520 179.347 176.870 -0.073 0.000 1.077 67 L CA 0.928 55.706 54.840 -0.104 0.000 0.747 67 L CB -0.459 41.590 42.059 -0.017 0.000 0.896 67 L HN -0.000 nan 8.230 nan 0.000 0.432 68 S N -0.265 115.402 115.700 -0.055 0.000 2.368 68 S HA -0.175 4.296 4.470 0.002 0.000 0.225 68 S C 2.024 176.585 174.600 -0.066 0.000 1.030 68 S CA 1.269 59.443 58.200 -0.044 0.000 0.999 68 S CB 0.014 63.193 63.200 -0.035 0.000 0.844 68 S HN 0.311 nan 8.310 nan 0.000 0.459 69 K N 0.462 120.810 120.400 -0.086 0.000 2.026 69 K HA -0.020 4.301 4.320 0.002 0.000 0.208 69 K C 2.120 178.651 176.600 -0.115 0.000 1.048 69 K CA 1.346 57.576 56.287 -0.096 0.000 0.929 69 K CB -0.412 32.028 32.500 -0.100 0.000 0.713 69 K HN 0.373 nan 8.250 nan 0.000 0.439 70 L N 0.514 121.645 121.223 -0.154 0.000 2.046 70 L HA -0.175 4.166 4.340 0.002 0.000 0.208 70 L C 2.726 179.546 176.870 -0.083 0.000 1.077 70 L CA 1.179 55.922 54.840 -0.161 0.000 0.747 70 L CB -0.352 41.523 42.059 -0.306 0.000 0.896 70 L HN 0.171 nan 8.230 nan 0.000 0.432 71 R N 0.286 120.753 120.500 -0.056 0.000 2.081 71 R HA -0.165 4.176 4.340 0.002 0.000 0.235 71 R C 2.311 178.568 176.300 -0.071 0.000 1.131 71 R CA 1.382 57.469 56.100 -0.021 0.000 0.960 71 R CB -0.251 30.053 30.300 0.006 0.000 0.856 71 R HN 0.333 nan 8.270 nan 0.000 0.436 72 A N 0.486 123.254 122.820 -0.087 0.000 2.019 72 A HA -0.067 4.254 4.320 0.002 0.000 0.219 72 A C 2.253 179.743 177.584 -0.156 0.000 1.164 72 A CA 1.518 53.487 52.037 -0.114 0.000 0.644 72 A CB -0.601 18.343 19.000 -0.094 0.000 0.805 72 A HN 0.534 nan 8.150 nan 0.000 0.449 73 A N -0.921 121.811 122.820 -0.147 0.000 2.067 73 A HA 0.168 4.489 4.320 0.002 0.000 0.219 73 A C 2.018 179.439 177.584 -0.270 0.000 1.158 73 A CA 1.285 53.212 52.037 -0.184 0.000 0.661 73 A CB -0.288 18.626 19.000 -0.143 0.000 0.801 73 A HN 0.474 nan 8.150 nan 0.000 0.452 74 L N -1.543 119.543 121.223 -0.228 0.000 2.388 74 L HA 0.085 4.426 4.340 0.002 0.000 0.209 74 L C 1.189 177.832 176.870 -0.378 0.000 1.061 74 L CA 0.268 54.957 54.840 -0.252 0.000 0.834 74 L CB 0.288 42.311 42.059 -0.060 0.000 1.029 74 L HN 0.094 nan 8.230 nan 0.000 0.473 75 V N 1.382 121.074 119.914 -0.369 0.000 3.337 75 V HA 0.055 4.176 4.120 0.002 0.000 0.343 75 V C -0.098 175.531 176.094 -0.775 0.000 1.302 75 V CA -0.070 61.866 62.300 -0.607 0.000 1.268 75 V CB -1.565 30.167 31.823 -0.152 0.000 1.185 75 V HN 0.536 nan 8.190 nan 0.000 0.447 76 N N -1.646 116.600 118.700 -0.757 0.000 2.471 76 N HA 0.265 5.006 4.740 0.002 0.000 0.288 76 N C 0.945 176.193 175.510 -0.437 0.000 1.220 76 N CA -0.771 52.010 53.050 -0.448 0.000 0.893 76 N CB 1.032 39.346 38.487 -0.287 0.000 1.256 76 N HN 0.066 nan 8.380 nan 0.000 0.534 77 E N 0.288 120.381 120.200 -0.177 0.000 2.058 77 E HA -0.335 4.016 4.350 0.002 0.000 0.194 77 E C 1.416 178.013 176.600 -0.005 0.000 0.997 77 E CA 1.328 57.708 56.400 -0.034 0.000 0.801 77 E CB 0.016 29.719 29.700 0.005 0.000 0.746 77 E HN 0.672 nan 8.360 nan 0.000 0.450 78 K N 0.248 120.621 120.400 -0.045 0.000 2.032 78 K HA -0.175 4.146 4.320 0.002 0.000 0.209 78 K C 2.359 178.983 176.600 0.041 0.000 1.048 78 K CA 1.616 57.902 56.287 -0.002 0.000 0.927 78 K CB -0.307 32.176 32.500 -0.028 0.000 0.712 78 K HN 0.045 nan 8.250 nan 0.000 0.441 79 S N -0.253 115.408 115.700 -0.066 0.000 2.348 79 S HA -0.134 4.337 4.470 0.002 0.000 0.221 79 S C 1.822 176.619 174.600 0.328 0.000 1.033 79 S CA 1.183 59.373 58.200 -0.017 0.000 1.010 79 S CB -0.371 62.598 63.200 -0.384 0.000 0.891 79 S HN 0.353 nan 8.310 nan 0.000 0.442 80 F N 1.960 121.972 119.950 0.103 0.000 2.234 80 F HA 0.220 4.748 4.527 0.002 0.000 0.299 80 F C 2.696 178.554 175.800 0.096 0.000 1.087 80 F CA 0.125 58.187 58.000 0.103 0.000 1.340 80 F CB -1.516 37.520 39.000 0.059 0.000 1.031 80 F HN 0.312 nan 8.300 nan 0.000 0.500 81 A N -0.202 122.778 122.820 0.267 0.000 1.930 81 A HA -0.198 4.122 4.320 0.002 0.000 0.217 81 A C 2.372 180.049 177.584 0.155 0.000 1.175 81 A CA 1.600 53.738 52.037 0.169 0.000 0.627 81 A CB -0.664 18.408 19.000 0.119 0.000 0.815 81 A HN 0.312 nan 8.150 nan 0.000 0.443 82 K N -0.116 120.403 120.400 0.198 0.000 2.026 82 K HA -0.099 4.222 4.320 0.002 0.000 0.208 82 K C 1.842 178.512 176.600 0.117 0.000 1.048 82 K CA 1.605 57.996 56.287 0.172 0.000 0.929 82 K CB -0.324 32.345 32.500 0.281 0.000 0.713 82 K HN 0.495 nan 8.250 nan 0.000 0.439 83 I N 1.178 121.854 120.570 0.177 0.000 2.163 83 I HA -0.283 3.888 4.170 0.002 0.000 0.243 83 I C 2.556 178.713 176.117 0.066 0.000 1.085 83 I CA 1.281 62.638 61.300 0.096 0.000 1.347 83 I CB -0.438 37.659 38.000 0.163 0.000 1.044 83 I HN 0.267 nan 8.210 nan 0.000 0.408 84 A N 0.978 123.853 122.820 0.092 0.000 1.908 84 A HA -0.239 4.082 4.320 0.002 0.000 0.218 84 A C 2.078 179.703 177.584 0.070 0.000 1.181 84 A CA 2.037 54.117 52.037 0.071 0.000 0.627 84 A CB -0.736 18.313 19.000 0.081 0.000 0.818 84 A HN 0.433 nan 8.150 nan 0.000 0.445 85 N N 0.371 119.112 118.700 0.068 0.000 2.223 85 N HA -0.138 4.603 4.740 0.002 0.000 0.185 85 N C 2.028 177.564 175.510 0.043 0.000 1.016 85 N CA 1.695 54.778 53.050 0.055 0.000 0.863 85 N CB -0.401 38.115 38.487 0.049 0.000 0.983 85 N HN 0.666 nan 8.380 nan 0.000 0.429 86 S N 0.264 115.981 115.700 0.028 0.000 2.447 86 S HA -0.003 4.468 4.470 0.002 0.000 0.233 86 S C 1.714 176.330 174.600 0.026 0.000 1.006 86 S CA 0.535 58.739 58.200 0.008 0.000 0.957 86 S CB -0.306 62.876 63.200 -0.030 0.000 0.773 86 S HN 0.266 nan 8.310 nan 0.000 0.507 87 L N 0.884 122.134 121.223 0.046 0.000 2.607 87 L HA 0.277 4.618 4.340 0.002 0.000 0.228 87 L C 0.062 177.021 176.870 0.148 0.000 1.123 87 L CA -0.225 54.654 54.840 0.066 0.000 0.890 87 L CB -0.629 41.453 42.059 0.038 0.000 1.103 87 L HN 0.183 nan 8.230 nan 0.000 0.468 88 N N 0.186 118.966 118.700 0.133 0.000 2.721 88 N HA -0.238 4.503 4.740 0.002 0.000 0.249 88 N C 0.994 176.650 175.510 0.243 0.000 1.072 88 N CA 0.552 53.694 53.050 0.154 0.000 0.710 88 N CB -1.262 37.323 38.487 0.163 0.000 0.993 88 N HN 0.202 nan 8.380 nan 0.000 0.547 89 L N 0.458 121.807 121.223 0.210 0.000 2.131 89 L HA -0.010 4.331 4.340 0.002 0.000 0.210 89 L C 2.360 179.350 176.870 0.201 0.000 1.092 89 L CA 2.404 57.400 54.840 0.260 0.000 0.759 89 L CB -0.754 41.383 42.059 0.131 0.000 0.903 89 L HN 0.422 nan 8.230 nan 0.000 0.435 90 G N -1.303 107.548 108.800 0.085 0.000 2.450 90 G HA2 -0.288 3.673 3.960 0.002 0.000 0.220 90 G HA3 -0.288 3.673 3.960 0.002 0.000 0.220 90 G C 1.219 176.085 174.900 -0.055 0.000 1.130 90 G CA 0.887 45.995 45.100 0.014 0.000 0.760 90 G HN 0.395 nan 8.290 nan 0.000 0.557 91 D N 0.060 120.373 120.400 -0.146 0.000 2.263 91 D HA -0.032 4.609 4.640 0.002 0.000 0.208 91 D C 1.616 177.596 176.300 -0.533 0.000 0.971 91 D CA 0.655 54.411 54.000 -0.407 0.000 0.867 91 D CB -0.176 40.208 40.800 -0.695 0.000 0.929 91 D HN 0.478 nan 8.370 nan 0.000 0.492 92 F N -0.098 119.829 119.950 -0.038 0.000 2.717 92 F HA 0.292 4.820 4.527 0.002 0.000 0.297 92 F C 1.025 176.777 175.800 -0.079 0.000 1.113 92 F CA -0.443 57.526 58.000 -0.052 0.000 1.319 92 F CB 0.222 39.197 39.000 -0.042 0.000 1.097 92 F HN -0.240 nan 8.300 nan 0.000 0.595 93 I N 2.492 123.103 120.570 0.068 0.000 2.556 93 I HA 0.008 4.179 4.170 0.002 0.000 0.284 93 I C -0.251 175.798 176.117 -0.113 0.000 1.114 93 I CA -0.005 61.291 61.300 -0.006 0.000 1.418 93 I CB 0.544 38.547 38.000 0.005 0.000 1.394 93 I HN -0.110 nan 8.210 nan 0.000 0.552 94 L N 8.334 129.418 121.223 -0.231 0.000 2.276 94 L HA 0.563 4.904 4.340 0.002 0.000 0.286 94 L C 0.023 176.629 176.870 -0.439 0.000 1.061 94 L CA -0.233 54.259 54.840 -0.579 0.000 0.807 94 L CB 0.741 42.118 42.059 -1.137 0.000 1.177 94 L HN 0.662 nan 8.230 nan 0.000 0.429 95 M N 1.124 120.602 119.600 -0.203 0.000 2.644 95 M HA 0.511 4.992 4.480 0.002 0.000 0.273 95 M C -0.413 176.101 176.300 0.357 0.000 1.253 95 M CA -0.803 54.602 55.300 0.175 0.000 0.852 95 M CB 2.118 34.738 32.600 0.034 0.000 1.708 95 M HN 0.413 nan 8.290 nan 0.000 0.471 96 S N 0.471 116.378 115.700 0.344 0.000 2.576 96 S HA 0.253 4.724 4.470 0.002 0.000 0.272 96 S C 0.935 175.619 174.600 0.140 0.000 1.352 96 S CA -0.408 57.932 58.200 0.233 0.000 1.021 96 S CB 0.988 64.283 63.200 0.159 0.000 0.887 96 S HN 0.595 nan 8.310 nan 0.000 0.542 97 V N 2.333 122.309 119.914 0.103 0.000 2.282 97 V HA -0.243 3.878 4.120 0.002 0.000 0.249 97 V C 2.985 179.107 176.094 0.047 0.000 1.057 97 V CA 2.514 64.852 62.300 0.063 0.000 1.032 97 V CB -1.864 29.986 31.823 0.045 0.000 0.645 97 V HN 1.039 nan 8.190 nan 0.000 0.447 98 A N -0.234 122.615 122.820 0.049 0.000 1.902 98 A HA -0.269 4.052 4.320 0.002 0.000 0.217 98 A C 2.205 179.810 177.584 0.035 0.000 1.181 98 A CA 2.126 54.186 52.037 0.039 0.000 0.623 98 A CB -0.537 18.487 19.000 0.041 0.000 0.818 98 A HN 0.563 nan 8.150 nan 0.000 0.443 99 E N 0.089 120.318 120.200 0.048 0.000 2.077 99 E HA -0.198 4.153 4.350 0.002 0.000 0.193 99 E C 1.934 178.524 176.600 -0.018 0.000 0.989 99 E CA 1.736 58.146 56.400 0.017 0.000 0.800 99 E CB -0.291 29.423 29.700 0.024 0.000 0.746 99 E HN 0.710 nan 8.360 nan 0.000 0.452 100 E N -0.339 119.859 120.200 -0.003 0.000 2.051 100 E HA -0.202 4.149 4.350 0.002 0.000 0.192 100 E C 1.662 178.256 176.600 -0.010 0.000 0.991 100 E CA 1.338 57.728 56.400 -0.016 0.000 0.799 100 E CB -0.112 29.587 29.700 -0.001 0.000 0.748 100 E HN 0.205 nan 8.360 nan 0.000 0.449 101 N N 1.004 119.705 118.700 0.002 0.000 2.289 101 N HA -0.115 4.626 4.740 0.002 0.000 0.184 101 N C 0.843 176.352 175.510 -0.000 0.000 1.016 101 N CA 0.790 53.841 53.050 0.002 0.000 0.872 101 N CB -0.299 38.193 38.487 0.008 0.000 0.973 101 N HN 0.195 nan 8.380 nan 0.000 0.433 102 N N 0.075 118.774 118.700 -0.001 0.000 2.449 102 N HA 0.083 4.824 4.740 0.002 0.000 0.191 102 N C 0.776 176.280 175.510 -0.010 0.000 1.161 102 N CA 0.568 53.617 53.050 -0.001 0.000 0.863 102 N CB 0.199 38.690 38.487 0.005 0.000 0.980 102 N HN 0.300 nan 8.380 nan 0.000 0.458 103 G N -0.364 108.425 108.800 -0.017 0.000 2.132 103 G HA2 -0.254 3.707 3.960 0.002 0.000 0.228 103 G HA3 -0.254 3.707 3.960 0.002 0.000 0.228 103 G C 1.144 176.021 174.900 -0.039 0.000 1.000 103 G CA 0.281 45.367 45.100 -0.022 0.000 0.693 103 G HN 0.462 nan 8.290 nan 0.000 0.515 104 G N 0.256 109.018 108.800 -0.063 0.000 2.442 104 G HA2 -0.164 3.797 3.960 0.002 0.000 0.219 104 G HA3 -0.164 3.797 3.960 0.002 0.000 0.219 104 G C 1.543 176.379 174.900 -0.105 0.000 1.141 104 G CA 1.458 46.488 45.100 -0.118 0.000 0.763 104 G HN 0.600 nan 8.290 nan 0.000 0.554 105 K N 0.218 120.573 120.400 -0.076 0.000 2.442 105 K HA -0.003 4.318 4.320 0.002 0.000 0.198 105 K C 1.852 178.434 176.600 -0.030 0.000 1.042 105 K CA 0.939 57.193 56.287 -0.055 0.000 0.958 105 K CB 0.075 32.544 32.500 -0.051 0.000 0.766 105 K HN 0.412 nan 8.250 nan 0.000 0.474 106 E N 0.243 120.428 120.200 -0.025 0.000 2.498 106 E HA 0.048 4.399 4.350 0.002 0.000 0.203 106 E C -0.502 176.098 176.600 0.000 0.000 1.013 106 E CA -0.054 56.342 56.400 -0.008 0.000 0.927 106 E CB 0.546 30.242 29.700 -0.008 0.000 1.012 106 E HN 0.082 nan 8.360 nan 0.000 0.482 107 K N 2.434 122.829 120.400 -0.009 0.000 2.339 107 K HA 0.059 4.380 4.320 0.002 0.000 0.286 107 K C -1.747 174.867 176.600 0.024 0.000 1.050 107 K CA -1.427 54.863 56.287 0.004 0.000 0.956 107 K CB 0.915 33.410 32.500 -0.008 0.000 0.990 107 K HN -0.105 nan 8.250 nan 0.000 0.475 108 P HA -0.200 nan 4.420 nan 0.000 0.218 108 P C 1.135 178.476 177.300 0.069 0.000 1.149 108 P CA 1.204 64.337 63.100 0.054 0.000 0.817 108 P CB 0.175 31.905 31.700 0.050 0.000 0.785 109 S N -0.170 115.567 115.700 0.062 0.000 2.368 109 S HA -0.125 4.346 4.470 0.002 0.000 0.225 109 S C 2.113 176.770 174.600 0.094 0.000 1.030 109 S CA 0.935 59.182 58.200 0.078 0.000 0.999 109 S CB -1.583 61.661 63.200 0.073 0.000 0.844 109 S HN 0.059 nan 8.310 nan 0.000 0.459 110 I N 1.304 121.920 120.570 0.077 0.000 2.252 110 I HA -0.112 4.059 4.170 0.002 0.000 0.245 110 I C 2.483 178.647 176.117 0.079 0.000 1.102 110 I CA 1.063 62.415 61.300 0.087 0.000 1.385 110 I CB -0.409 37.584 38.000 -0.012 0.000 1.064 110 I HN 0.277 nan 8.210 nan 0.000 0.414 111 L N -0.170 121.092 121.223 0.065 0.000 2.017 111 L HA -0.237 4.104 4.340 0.002 0.000 0.208 111 L C 2.779 179.704 176.870 0.092 0.000 1.073 111 L CA 1.554 56.438 54.840 0.072 0.000 0.745 111 L CB -0.642 41.460 42.059 0.071 0.000 0.894 111 L HN 0.226 nan 8.230 nan 0.000 0.432 112 S N -0.328 115.446 115.700 0.125 0.000 2.359 112 S HA -0.224 4.247 4.470 0.002 0.000 0.224 112 S C 1.682 176.358 174.600 0.127 0.000 1.035 112 S CA 1.766 60.075 58.200 0.181 0.000 1.018 112 S CB -0.261 63.078 63.200 0.231 0.000 0.876 112 S HN 0.389 nan 8.310 nan 0.000 0.448 113 D N 1.293 121.760 120.400 0.112 0.000 2.123 113 D HA -0.023 4.618 4.640 0.002 0.000 0.196 113 D C 2.219 178.548 176.300 0.048 0.000 0.992 113 D CA 1.389 55.442 54.000 0.087 0.000 0.833 113 D CB -0.677 40.184 40.800 0.101 0.000 0.954 113 D HN 0.500 nan 8.370 nan 0.000 0.455 114 A N 0.539 123.390 122.820 0.052 0.000 1.898 114 A HA -0.122 4.199 4.320 0.002 0.000 0.216 114 A C 2.150 179.727 177.584 -0.011 0.000 1.181 114 A CA 0.944 52.997 52.037 0.027 0.000 0.620 114 A CB -0.692 18.334 19.000 0.042 0.000 0.819 114 A HN 0.244 nan 8.150 nan 0.000 0.442 115 L N 0.241 121.449 121.223 -0.025 0.000 2.012 115 L HA -0.177 4.164 4.340 0.002 0.000 0.210 115 L C 2.192 178.967 176.870 -0.158 0.000 1.073 115 L CA 2.508 57.291 54.840 -0.094 0.000 0.748 115 L CB -0.723 41.259 42.059 -0.129 0.000 0.891 115 L HN 0.532 nan 8.230 nan 0.000 0.431 116 E N -0.448 119.654 120.200 -0.163 0.000 2.058 116 E HA -0.251 4.100 4.350 0.002 0.000 0.194 116 E C 2.165 178.713 176.600 -0.087 0.000 0.997 116 E CA 1.242 57.546 56.400 -0.159 0.000 0.801 116 E CB -0.371 29.292 29.700 -0.061 0.000 0.746 116 E HN 0.670 nan 8.360 nan 0.000 0.450 117 A N 1.110 123.901 122.820 -0.048 0.000 1.933 117 A HA -0.186 4.135 4.320 0.002 0.000 0.218 117 A C 2.167 179.734 177.584 -0.028 0.000 1.175 117 A CA 1.117 53.131 52.037 -0.038 0.000 0.628 117 A CB -0.592 18.387 19.000 -0.037 0.000 0.814 117 A HN 0.151 nan 8.150 nan 0.000 0.444 118 I N -0.020 120.535 120.570 -0.024 0.000 2.179 118 I HA -0.241 3.930 4.170 0.002 0.000 0.242 118 I C 2.139 178.277 176.117 0.035 0.000 1.088 118 I CA 0.945 62.264 61.300 0.033 0.000 1.357 118 I CB -0.268 37.744 38.000 0.020 0.000 1.051 118 I HN 0.250 nan 8.210 nan 0.000 0.409 119 I N 0.906 121.446 120.570 -0.050 0.000 2.226 119 I HA -0.193 3.978 4.170 0.002 0.000 0.245 119 I C 2.718 178.813 176.117 -0.035 0.000 1.100 119 I CA 1.734 62.985 61.300 -0.082 0.000 1.374 119 I CB -2.081 35.839 38.000 -0.134 0.000 1.057 119 I HN 0.251 nan 8.210 nan 0.000 0.413 120 G N 0.809 109.596 108.800 -0.022 0.000 2.440 120 G HA2 -0.228 3.733 3.960 0.002 0.000 0.218 120 G HA3 -0.228 3.733 3.960 0.002 0.000 0.218 120 G C 1.870 176.812 174.900 0.070 0.000 1.154 120 G CA 1.095 46.205 45.100 0.017 0.000 0.767 120 G HN 0.494 nan 8.290 nan 0.000 0.552 121 A N 0.697 123.558 122.820 0.069 0.000 1.902 121 A HA 0.064 4.385 4.320 0.002 0.000 0.217 121 A C 2.412 180.055 177.584 0.097 0.000 1.181 121 A CA 1.285 53.408 52.037 0.144 0.000 0.623 121 A CB -0.339 18.808 19.000 0.244 0.000 0.818 121 A HN 0.386 nan 8.150 nan 0.000 0.443 122 I N -1.260 119.276 120.570 -0.057 0.000 2.226 122 I HA -0.289 3.882 4.170 0.002 0.000 0.245 122 I C 2.520 178.477 176.117 -0.267 0.000 1.100 122 I CA 1.916 62.947 61.300 -0.449 0.000 1.374 122 I CB -0.556 37.032 38.000 -0.686 0.000 1.057 122 I HN 0.600 nan 8.210 nan 0.000 0.413 123 H N 1.070 120.041 119.070 -0.165 0.000 2.319 123 H HA -0.238 4.319 4.556 0.002 0.000 0.299 123 H C 2.006 177.314 175.328 -0.033 0.000 1.092 123 H CA 1.935 57.943 56.048 -0.067 0.000 1.302 123 H CB -0.142 29.621 29.762 0.002 0.000 1.373 123 H HN 0.165 nan 8.280 nan 0.000 0.497 124 L N 0.771 121.991 121.223 -0.004 0.000 2.012 124 L HA -0.144 4.197 4.340 0.002 0.000 0.210 124 L C 2.365 179.187 176.870 -0.079 0.000 1.073 124 L CA 2.494 57.321 54.840 -0.023 0.000 0.748 124 L CB -0.745 41.352 42.059 0.063 0.000 0.891 124 L HN 0.573 nan 8.230 nan 0.000 0.431 125 E N -1.592 118.562 120.200 -0.077 0.000 2.170 125 E HA -0.010 4.341 4.350 0.002 0.000 0.191 125 E C 1.579 178.103 176.600 -0.127 0.000 0.981 125 E CA 0.799 57.156 56.400 -0.071 0.000 0.830 125 E CB 0.066 29.747 29.700 -0.033 0.000 0.775 125 E HN 0.533 nan 8.360 nan 0.000 0.470 126 A N 0.021 122.717 122.820 -0.207 0.000 2.427 126 A HA 0.522 4.843 4.320 0.002 0.000 0.225 126 A C 0.760 178.294 177.584 -0.083 0.000 1.257 126 A CA 0.511 52.436 52.037 -0.186 0.000 0.985 126 A CB 0.762 19.482 19.000 -0.467 0.000 1.136 126 A HN 0.370 nan 8.150 nan 0.000 0.538 127 G N -1.363 107.325 108.800 -0.186 0.000 2.707 127 G HA2 -0.087 3.874 3.960 0.002 0.000 0.686 127 G HA3 -0.087 3.874 3.960 0.002 0.000 0.686 127 G C 0.222 175.112 174.900 -0.016 0.000 1.315 127 G CA -0.068 44.925 45.100 -0.180 0.000 0.832 127 G HN 0.955 nan 8.290 nan 0.000 0.573 128 F N 0.964 120.920 119.950 0.010 0.000 2.134 128 F HA -0.035 4.493 4.527 0.001 0.000 0.299 128 F C 2.610 178.479 175.800 0.116 0.000 1.097 128 F CA 2.640 60.778 58.000 0.230 0.000 1.264 128 F CB 0.037 39.168 39.000 0.218 0.000 1.001 128 F HN 0.540 nan 8.300 nan 0.000 0.479 129 E N -0.042 120.154 120.200 -0.007 0.000 2.085 129 E HA -0.276 4.075 4.350 0.002 0.000 0.194 129 E C 2.348 178.845 176.600 -0.172 0.000 0.994 129 E CA 1.651 57.976 56.400 -0.125 0.000 0.801 129 E CB -1.131 28.564 29.700 -0.008 0.000 0.743 129 E HN 0.536 nan 8.360 nan 0.000 0.453 130 F N 1.075 120.917 119.950 -0.181 0.000 2.113 130 F HA -0.137 4.391 4.527 0.001 0.000 0.297 130 F C 2.451 178.089 175.800 -0.271 0.000 1.103 130 F CA 1.003 58.890 58.000 -0.188 0.000 1.248 130 F CB -0.011 38.892 39.000 -0.162 0.000 0.999 130 F HN 0.008 nan 8.300 nan 0.000 0.475 131 A N 0.111 122.906 122.820 -0.043 0.000 1.908 131 A HA -0.281 4.040 4.320 0.002 0.000 0.218 131 A C 2.164 179.610 177.584 -0.231 0.000 1.181 131 A CA 2.026 53.970 52.037 -0.156 0.000 0.627 131 A CB -0.825 18.125 19.000 -0.083 0.000 0.818 131 A HN 0.438 nan 8.150 nan 0.000 0.445 132 K N -0.879 119.272 120.400 -0.415 0.000 2.026 132 K HA -0.154 4.167 4.320 0.002 0.000 0.208 132 K C 1.992 178.457 176.600 -0.226 0.000 1.048 132 K CA 1.947 57.982 56.287 -0.420 0.000 0.929 132 K CB -0.452 31.646 32.500 -0.670 0.000 0.713 132 K HN 0.407 nan 8.250 nan 0.000 0.439 133 T N 2.074 116.509 114.554 -0.197 0.000 2.684 133 T HA -0.132 4.219 4.350 0.002 0.000 0.267 133 T C 1.840 176.485 174.700 -0.090 0.000 1.036 133 T CA 1.450 63.462 62.100 -0.146 0.000 1.148 133 T CB -0.099 68.645 68.868 -0.206 0.000 0.863 133 T HN 0.139 nan 8.240 nan 0.000 0.436 134 I N 1.721 122.258 120.570 -0.055 0.000 2.179 134 I HA -0.107 4.064 4.170 0.002 0.000 0.242 134 I C 2.956 179.030 176.117 -0.071 0.000 1.088 134 I CA 1.201 62.480 61.300 -0.036 0.000 1.357 134 I CB -1.764 36.208 38.000 -0.046 0.000 1.051 134 I HN 0.187 nan 8.210 nan 0.000 0.409 135 A N 0.958 123.715 122.820 -0.105 0.000 1.908 135 A HA -0.173 4.148 4.320 0.002 0.000 0.218 135 A C 2.427 179.956 177.584 -0.091 0.000 1.181 135 A CA 1.444 53.419 52.037 -0.104 0.000 0.627 135 A CB -0.916 18.014 19.000 -0.117 0.000 0.818 135 A HN 0.414 nan 8.150 nan 0.000 0.445 136 L N -1.305 119.851 121.223 -0.112 0.000 2.093 136 L HA -0.174 4.167 4.340 0.002 0.000 0.208 136 L C 2.870 179.680 176.870 -0.100 0.000 1.085 136 L CA 1.272 56.028 54.840 -0.141 0.000 0.755 136 L CB -0.445 41.526 42.059 -0.146 0.000 0.904 136 L HN 0.370 nan 8.230 nan 0.000 0.435 137 R N 0.005 120.463 120.500 -0.070 0.000 2.083 137 R HA -0.158 4.183 4.340 0.002 0.000 0.237 137 R C 2.286 178.560 176.300 -0.043 0.000 1.137 137 R CA 1.311 57.383 56.100 -0.047 0.000 0.951 137 R CB -0.420 29.861 30.300 -0.031 0.000 0.851 137 R HN 0.309 nan 8.270 nan 0.000 0.434 138 L N 0.222 121.420 121.223 -0.042 0.000 2.046 138 L HA -0.174 4.167 4.340 0.002 0.000 0.208 138 L C 2.370 179.228 176.870 -0.019 0.000 1.077 138 L CA 1.204 56.023 54.840 -0.034 0.000 0.747 138 L CB -0.381 41.658 42.059 -0.033 0.000 0.896 138 L HN 0.193 nan 8.230 nan 0.000 0.432 139 I N -0.219 120.356 120.570 0.008 0.000 2.202 139 I HA -0.255 3.916 4.170 0.002 0.000 0.242 139 I C 2.379 178.527 176.117 0.052 0.000 1.091 139 I CA 1.380 62.735 61.300 0.093 0.000 1.368 139 I CB -0.238 37.797 38.000 0.058 0.000 1.058 139 I HN 0.244 nan 8.210 nan 0.000 0.410 140 E N 0.688 120.874 120.200 -0.022 0.000 2.204 140 E HA -0.195 4.156 4.350 0.002 0.000 0.194 140 E C 2.016 178.604 176.600 -0.019 0.000 0.989 140 E CA 0.802 57.199 56.400 -0.005 0.000 0.824 140 E CB 0.020 29.709 29.700 -0.018 0.000 0.756 140 E HN 0.400 nan 8.360 nan 0.000 0.477 141 K N 0.310 120.678 120.400 -0.053 0.000 2.288 141 K HA -0.007 4.314 4.320 0.002 0.000 0.201 141 K C 1.620 178.130 176.600 -0.150 0.000 1.048 141 K CA 0.625 56.866 56.287 -0.077 0.000 0.956 141 K CB 0.161 32.617 32.500 -0.073 0.000 0.746 141 K HN 0.081 nan 8.250 nan 0.000 0.461 142 N N -0.625 117.916 118.700 -0.264 0.000 2.482 142 N HA 0.037 4.778 4.740 0.002 0.000 0.179 142 N C -0.208 174.909 175.510 -0.654 0.000 1.039 142 N CA 0.751 53.434 53.050 -0.611 0.000 0.884 142 N CB 0.589 38.440 38.487 -1.060 0.000 1.113 142 N HN 0.001 nan 8.380 nan 0.000 0.440 143 F N 0.790 120.760 119.950 0.034 0.000 2.566 143 F HA 0.370 4.898 4.527 0.001 0.000 0.347 143 F C -1.845 173.990 175.800 0.059 0.000 1.515 143 F CA -1.891 56.136 58.000 0.044 0.000 1.103 143 F CB 1.262 40.290 39.000 0.047 0.000 1.385 143 F HN -0.105 nan 8.300 nan 0.000 0.560 144 P HA -0.205 nan 4.420 nan 0.000 0.225 144 P C 1.353 178.756 177.300 0.171 0.000 1.148 144 P CA 1.216 64.406 63.100 0.149 0.000 0.779 144 P CB 0.247 32.001 31.700 0.090 0.000 0.780 145 Q N -0.840 119.066 119.800 0.177 0.000 2.369 145 Q HA -0.043 4.298 4.340 0.002 0.000 0.206 145 Q C 0.956 177.063 176.000 0.178 0.000 0.963 145 Q CA 0.855 56.751 55.803 0.155 0.000 0.894 145 Q CB -0.470 28.347 28.738 0.133 0.000 0.965 145 Q HN 0.200 nan 8.270 nan 0.000 0.475 146 I N 0.000 120.699 120.570 0.214 0.000 2.984 146 I HA 0.000 4.171 4.170 0.002 0.000 0.288 146 I CA 0.000 61.440 61.300 0.233 0.000 1.566 146 I CB 0.000 38.092 38.000 0.154 0.000 1.214 146 I HN 0.000 nan 8.210 nan 0.000 0.494