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 2c2u_1_A DATA FIRST_RESID 30 DATA SEQUENCE GGADHADAAH LGTVNNALVN HHYLEEKEFQ TVAETLQRNL ATTISLYLKF DATA SEQUENCE KKYHWDIRGR FFRDLHLAYD EFIAEIFPSI DEQAERLVAL GGSPLAAPAD DATA SEQUENCE LARYSTVQVP QETVRDARTQ VADLVQDLSR VGKGYRDDSQ ACDEANDPVT DATA SEQUENCE ADMYNGYAAT IDKIRWMLQA IMDDERLD 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 30 G HA2 0.000 nan 3.960 nan 0.000 0.244 30 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 30 G C 0.000 174.934 174.900 0.057 0.000 0.946 30 G CA 0.000 45.126 45.100 0.043 0.000 0.502 31 G N -0.845 107.982 108.800 0.045 0.000 2.956 31 G HA2 0.434 4.394 3.960 -0.000 0.000 0.207 31 G HA3 0.434 4.394 3.960 -0.000 0.000 0.207 31 G C 0.904 175.866 174.900 0.103 0.000 1.162 31 G CA 1.548 46.694 45.100 0.076 0.000 0.796 31 G HN 1.549 nan 8.290 nan 0.000 0.527 32 A N -0.036 122.784 122.820 0.000 0.000 2.631 32 A HA 0.349 4.668 4.320 -0.000 0.000 0.294 32 A C 1.240 178.717 177.584 -0.178 0.000 1.156 32 A CA -0.011 51.898 52.037 -0.213 0.000 0.963 32 A CB 0.254 19.052 19.000 -0.338 0.000 1.202 32 A HN 0.077 nan 8.150 nan 0.000 0.523 33 D N 0.817 121.246 120.400 0.048 0.000 2.149 33 D HA -0.194 4.445 4.640 -0.000 0.000 0.198 33 D C 1.742 178.081 176.300 0.065 0.000 0.990 33 D CA 1.744 55.802 54.000 0.097 0.000 0.839 33 D CB -0.258 40.617 40.800 0.124 0.000 0.948 33 D HN 0.830 nan 8.370 nan 0.000 0.460 34 H N -0.069 119.026 119.070 0.042 0.000 2.489 34 H HA 0.118 4.674 4.556 -0.000 0.000 0.293 34 H C 1.349 176.667 175.328 -0.016 0.000 1.066 34 H CA 1.371 57.429 56.048 0.016 0.000 1.305 34 H CB -0.148 29.607 29.762 -0.012 0.000 1.386 34 H HN 0.094 nan 8.280 nan 0.000 0.551 35 A N 0.517 123.047 122.820 -0.484 0.000 2.390 35 A HA 0.061 4.381 4.320 -0.000 0.000 0.232 35 A C 0.361 177.961 177.584 0.027 0.000 1.233 35 A CA -0.039 51.840 52.037 -0.262 0.000 0.907 35 A CB 0.300 19.031 19.000 -0.449 0.000 0.967 35 A HN 0.243 nan 8.150 nan 0.000 0.512 36 D N 0.370 120.844 120.400 0.123 0.000 2.249 36 D HA 0.545 5.185 4.640 -0.000 0.000 0.246 36 D C 0.568 176.935 176.300 0.112 0.000 1.114 36 D CA 0.443 54.607 54.000 0.274 0.000 0.854 36 D CB 1.578 42.606 40.800 0.381 0.000 1.132 36 D HN 0.083 nan 8.370 nan 0.000 0.461 37 A N 3.036 125.863 122.820 0.012 0.000 2.431 37 A HA 0.398 4.717 4.320 -0.000 0.000 0.239 37 A C 1.425 178.874 177.584 -0.225 0.000 1.230 37 A CA 0.419 52.415 52.037 -0.068 0.000 0.928 37 A CB 0.285 19.256 19.000 -0.048 0.000 1.006 37 A HN 0.521 nan 8.150 nan 0.000 0.520 38 A N -0.701 121.835 122.820 -0.473 0.000 2.208 38 A HA 0.098 4.417 4.320 -0.000 0.000 0.209 38 A C 1.144 178.196 177.584 -0.886 0.000 1.161 38 A CA 0.708 52.254 52.037 -0.818 0.000 0.782 38 A CB -0.430 17.781 19.000 -1.315 0.000 0.816 38 A HN 0.575 nan 8.150 nan 0.000 0.477 39 H N -1.091 117.921 119.070 -0.097 0.000 2.767 39 H HA 0.320 4.876 4.556 -0.000 0.000 0.260 39 H C -0.289 175.018 175.328 -0.034 0.000 1.172 39 H CA -0.457 55.555 56.048 -0.059 0.000 1.048 39 H CB -0.128 29.616 29.762 -0.029 0.000 1.697 39 H HN 0.274 nan 8.280 nan 0.000 0.606 40 L N 1.102 122.322 121.223 -0.005 0.000 2.461 40 L HA 0.210 4.550 4.340 -0.000 0.000 0.272 40 L C 1.147 178.019 176.870 0.003 0.000 1.197 40 L CA -0.185 54.660 54.840 0.009 0.000 0.836 40 L CB 0.730 42.781 42.059 -0.014 0.000 1.105 40 L HN 0.229 nan 8.230 nan 0.000 0.477 41 G N 1.261 110.069 108.800 0.013 0.000 3.161 41 G HA2 0.406 4.365 3.960 -0.000 0.000 0.293 41 G HA3 0.406 4.365 3.960 -0.000 0.000 0.293 41 G C -0.231 174.669 174.900 0.001 0.000 0.893 41 G CA -0.011 45.092 45.100 0.006 0.000 1.756 41 G HN 0.562 nan 8.290 nan 0.000 0.549 42 T N -0.097 114.452 114.554 -0.009 0.000 2.731 42 T HA 0.523 4.873 4.350 -0.000 0.000 0.300 42 T C -0.026 174.664 174.700 -0.017 0.000 1.283 42 T CA -0.159 61.935 62.100 -0.010 0.000 1.005 42 T CB 1.405 70.268 68.868 -0.009 0.000 1.420 42 T HN 0.706 nan 8.240 nan 0.000 0.503 43 V N 1.483 121.388 119.914 -0.015 0.000 2.881 43 V HA 0.483 4.603 4.120 -0.000 0.000 0.303 43 V C 0.358 176.438 176.094 -0.025 0.000 1.070 43 V CA -0.086 62.203 62.300 -0.018 0.000 1.074 43 V CB 0.166 31.981 31.823 -0.013 0.000 1.012 43 V HN 1.111 nan 8.190 nan 0.000 0.482 44 N N 0.741 119.425 118.700 -0.028 0.000 2.725 44 N HA -0.221 4.519 4.740 -0.000 0.000 0.249 44 N C 0.301 175.784 175.510 -0.045 0.000 1.103 44 N CA 1.250 54.280 53.050 -0.033 0.000 0.707 44 N CB -1.587 36.884 38.487 -0.027 0.000 1.043 44 N HN 0.974 nan 8.380 nan 0.000 0.553 45 N N -1.104 117.564 118.700 -0.052 0.000 2.143 45 N HA 0.430 5.170 4.740 -0.000 0.000 0.222 45 N C 1.239 176.697 175.510 -0.087 0.000 1.264 45 N CA 0.453 53.460 53.050 -0.072 0.000 0.897 45 N CB 0.386 38.831 38.487 -0.068 0.000 1.092 45 N HN 0.352 nan 8.380 nan 0.000 0.516 46 A N -0.017 122.761 122.820 -0.071 0.000 2.067 46 A HA 0.037 4.357 4.320 -0.000 0.000 0.219 46 A C 1.543 179.074 177.584 -0.088 0.000 1.158 46 A CA 0.880 52.874 52.037 -0.071 0.000 0.661 46 A CB -0.343 18.625 19.000 -0.052 0.000 0.801 46 A HN 0.344 nan 8.150 nan 0.000 0.452 47 L N -0.437 120.729 121.223 -0.096 0.000 2.554 47 L HA 0.110 4.450 4.340 -0.000 0.000 0.225 47 L C 0.127 176.907 176.870 -0.149 0.000 1.104 47 L CA -0.343 54.433 54.840 -0.106 0.000 0.866 47 L CB 0.038 42.044 42.059 -0.089 0.000 1.047 47 L HN 0.016 nan 8.230 nan 0.000 0.468 48 V N 2.854 122.663 119.914 -0.174 0.000 2.599 48 V HA 0.015 4.134 4.120 -0.000 0.000 0.300 48 V C -0.010 175.881 176.094 -0.338 0.000 1.034 48 V CA 0.151 62.311 62.300 -0.235 0.000 1.115 48 V CB 0.259 31.941 31.823 -0.235 0.000 0.934 48 V HN 0.633 nan 8.190 nan 0.000 0.485 49 N N 2.211 120.686 118.700 -0.375 0.000 3.243 49 N HA 0.306 5.045 4.740 -0.000 0.000 0.280 49 N C -0.348 174.863 175.510 -0.498 0.000 1.545 49 N CA -0.806 51.948 53.050 -0.493 0.000 0.854 49 N CB 0.879 39.200 38.487 -0.277 0.000 1.612 49 N HN 0.364 nan 8.380 nan 0.000 0.577 50 H N -0.963 117.971 119.070 -0.227 0.000 2.507 50 H HA 0.221 4.777 4.556 -0.000 0.000 0.294 50 H C 0.254 175.537 175.328 -0.075 0.000 1.064 50 H CA 0.240 56.164 56.048 -0.207 0.000 1.138 50 H CB -1.039 28.584 29.762 -0.232 0.000 1.515 50 H HN 0.738 nan 8.280 nan 0.000 0.547 51 H N 1.623 120.613 119.070 -0.134 0.000 1.452 51 H HA -0.323 4.233 4.556 0.000 0.000 0.090 51 H C 0.769 176.027 175.328 -0.118 0.000 0.789 51 H CA 2.088 58.019 56.048 -0.195 0.000 1.901 51 H CB -1.359 28.176 29.762 -0.378 0.000 2.257 51 H HN 0.376 nan 8.280 nan 0.000 0.961 52 Y N 0.854 121.070 120.300 -0.140 0.000 2.529 52 Y HA 0.464 5.014 4.550 -0.000 0.000 0.290 52 Y C 1.010 176.889 175.900 -0.035 0.000 1.177 52 Y CA -0.087 57.929 58.100 -0.140 0.000 1.305 52 Y CB -0.322 37.956 38.460 -0.303 0.000 1.047 52 Y HN 0.211 nan 8.280 nan 0.000 0.522 53 L N 1.834 123.100 121.223 0.071 0.000 2.312 53 L HA 0.277 4.617 4.340 -0.000 0.000 0.281 53 L C 0.429 177.384 176.870 0.142 0.000 1.070 53 L CA -0.536 54.388 54.840 0.140 0.000 0.805 53 L CB 1.222 43.359 42.059 0.129 0.000 1.174 53 L HN 0.190 nan 8.230 nan 0.000 0.434 54 E N 1.101 121.376 120.200 0.124 0.000 2.409 54 E HA -0.083 4.267 4.350 -0.000 0.000 0.257 54 E C 0.465 177.149 176.600 0.139 0.000 1.150 54 E CA -0.188 56.282 56.400 0.116 0.000 0.942 54 E CB 0.924 30.675 29.700 0.085 0.000 0.979 54 E HN 0.494 nan 8.360 nan 0.000 0.447 55 E N 1.849 122.139 120.200 0.149 0.000 2.070 55 E HA -0.233 4.117 4.350 -0.000 0.000 0.197 55 E C 1.318 177.992 176.600 0.125 0.000 1.004 55 E CA 1.857 58.360 56.400 0.171 0.000 0.805 55 E CB 0.123 29.915 29.700 0.155 0.000 0.744 55 E HN 0.338 nan 8.360 nan 0.000 0.451 56 K N -0.060 120.390 120.400 0.083 0.000 2.148 56 K HA -0.122 4.198 4.320 -0.000 0.000 0.204 56 K C 2.191 178.812 176.600 0.035 0.000 1.050 56 K CA 1.358 57.676 56.287 0.053 0.000 0.942 56 K CB -0.079 32.444 32.500 0.038 0.000 0.724 56 K HN 0.258 nan 8.250 nan 0.000 0.446 57 E N 0.273 120.504 120.200 0.051 0.000 2.072 57 E HA -0.184 4.166 4.350 -0.000 0.000 0.191 57 E C 1.780 178.382 176.600 0.003 0.000 0.985 57 E CA 1.013 57.434 56.400 0.035 0.000 0.801 57 E CB -0.179 29.558 29.700 0.063 0.000 0.750 57 E HN 0.221 nan 8.360 nan 0.000 0.452 58 F N 2.297 122.171 119.950 -0.126 0.000 2.095 58 F HA -0.255 4.272 4.527 -0.001 0.000 0.298 58 F C 2.267 177.950 175.800 -0.194 0.000 1.104 58 F CA 1.470 59.325 58.000 -0.242 0.000 1.232 58 F CB -0.039 38.590 39.000 -0.619 0.000 0.987 58 F HN -0.092 nan 8.300 nan 0.000 0.475 59 Q N 0.090 119.785 119.800 -0.174 0.000 2.096 59 Q HA -0.178 4.162 4.340 -0.000 0.000 0.204 59 Q C 2.268 178.122 176.000 -0.242 0.000 0.982 59 Q CA 2.322 57.996 55.803 -0.215 0.000 0.850 59 Q CB -1.298 27.426 28.738 -0.024 0.000 0.901 59 Q HN 0.428 nan 8.270 nan 0.000 0.422 60 T N 1.054 115.519 114.554 -0.149 0.000 2.674 60 T HA -0.091 4.258 4.350 -0.000 0.000 0.265 60 T C 2.134 176.754 174.700 -0.132 0.000 1.039 60 T CA 1.510 63.550 62.100 -0.099 0.000 1.150 60 T CB -0.281 68.560 68.868 -0.044 0.000 0.864 60 T HN 0.047 nan 8.240 nan 0.000 0.427 61 V N 1.597 121.401 119.914 -0.184 0.000 2.307 61 V HA -0.107 4.013 4.120 -0.000 0.000 0.245 61 V C 2.877 178.823 176.094 -0.248 0.000 1.045 61 V CA 1.623 63.829 62.300 -0.156 0.000 1.024 61 V CB -1.159 30.578 31.823 -0.143 0.000 0.651 61 V HN 0.523 nan 8.190 nan 0.000 0.449 62 A N -0.463 122.022 122.820 -0.558 0.000 1.972 62 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 62 A C 2.311 179.691 177.584 -0.340 0.000 1.169 62 A CA 1.691 53.369 52.037 -0.600 0.000 0.635 62 A CB -0.459 17.786 19.000 -1.259 0.000 0.810 62 A HN 0.522 nan 8.150 nan 0.000 0.446 63 E N 0.484 120.524 120.200 -0.266 0.000 2.085 63 E HA -0.204 4.146 4.350 -0.000 0.000 0.194 63 E C 2.186 178.762 176.600 -0.039 0.000 0.994 63 E CA 2.167 58.504 56.400 -0.104 0.000 0.801 63 E CB -0.423 29.257 29.700 -0.034 0.000 0.743 63 E HN 0.699 nan 8.360 nan 0.000 0.453 64 T N -0.762 113.779 114.554 -0.021 0.000 2.777 64 T HA -0.103 4.247 4.350 -0.000 0.000 0.266 64 T C 2.350 177.112 174.700 0.103 0.000 1.040 64 T CA 1.285 63.412 62.100 0.045 0.000 1.141 64 T CB -0.540 68.417 68.868 0.148 0.000 0.868 64 T HN 0.146 nan 8.240 nan 0.000 0.444 65 L N 0.672 121.965 121.223 0.116 0.000 2.056 65 L HA -0.045 4.294 4.340 -0.000 0.000 0.207 65 L C 3.172 180.075 176.870 0.055 0.000 1.078 65 L CA 1.587 56.516 54.840 0.147 0.000 0.749 65 L CB -0.596 41.503 42.059 0.067 0.000 0.901 65 L HN 0.324 nan 8.230 nan 0.000 0.433 66 Q N 0.489 120.273 119.800 -0.027 0.000 2.079 66 Q HA -0.232 4.108 4.340 -0.000 0.000 0.200 66 Q C 2.209 178.207 176.000 -0.004 0.000 0.974 66 Q CA 1.677 57.452 55.803 -0.048 0.000 0.840 66 Q CB -0.156 28.495 28.738 -0.145 0.000 0.898 66 Q HN 0.274 nan 8.270 nan 0.000 0.430 67 R N -0.405 120.103 120.500 0.012 0.000 2.070 67 R HA -0.114 4.226 4.340 -0.000 0.000 0.233 67 R C 1.715 178.002 176.300 -0.022 0.000 1.137 67 R CA 1.720 57.838 56.100 0.030 0.000 0.945 67 R CB -0.288 30.020 30.300 0.013 0.000 0.845 67 R HN 0.314 nan 8.270 nan 0.000 0.430 68 N N 0.892 119.563 118.700 -0.049 0.000 2.244 68 N HA -0.163 4.577 4.740 -0.000 0.000 0.183 68 N C 1.717 177.228 175.510 0.002 0.000 1.016 68 N CA 0.937 53.935 53.050 -0.086 0.000 0.866 68 N CB -0.272 38.177 38.487 -0.063 0.000 0.980 68 N HN 0.200 nan 8.380 nan 0.000 0.430 69 L N 1.326 122.569 121.223 0.034 0.000 1.994 69 L HA -0.061 4.279 4.340 -0.000 0.000 0.208 69 L C 2.138 179.009 176.870 0.001 0.000 1.071 69 L CA 1.737 56.585 54.840 0.013 0.000 0.745 69 L CB -1.005 41.064 42.059 0.016 0.000 0.892 69 L HN 0.108 nan 8.230 nan 0.000 0.431 70 A N -1.630 121.204 122.820 0.022 0.000 1.902 70 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 70 A C 2.267 179.854 177.584 0.005 0.000 1.181 70 A CA 2.337 54.397 52.037 0.038 0.000 0.623 70 A CB -1.256 17.804 19.000 0.100 0.000 0.818 70 A HN 0.540 nan 8.150 nan 0.000 0.443 71 T N -0.213 114.329 114.554 -0.021 0.000 2.746 71 T HA -0.113 4.237 4.350 -0.000 0.000 0.267 71 T C 2.028 176.703 174.700 -0.041 0.000 1.039 71 T CA 1.941 64.007 62.100 -0.057 0.000 1.142 71 T CB -0.524 68.279 68.868 -0.109 0.000 0.866 71 T HN 0.584 nan 8.240 nan 0.000 0.444 72 T N 2.225 116.765 114.554 -0.024 0.000 2.708 72 T HA 0.027 4.377 4.350 -0.000 0.000 0.266 72 T C 1.999 176.708 174.700 0.014 0.000 1.037 72 T CA 0.967 63.062 62.100 -0.008 0.000 1.146 72 T CB -0.429 68.412 68.868 -0.045 0.000 0.865 72 T HN 0.315 nan 8.240 nan 0.000 0.435 73 I N 1.224 121.793 120.570 -0.001 0.000 2.208 73 I HA -0.179 3.990 4.170 -0.000 0.000 0.245 73 I C 2.673 178.854 176.117 0.106 0.000 1.097 73 I CA 0.993 62.328 61.300 0.058 0.000 1.363 73 I CB -0.375 37.645 38.000 0.034 0.000 1.051 73 I HN 0.181 nan 8.210 nan 0.000 0.413 74 S N 0.756 116.470 115.700 0.023 0.000 2.382 74 S HA -0.091 4.379 4.470 -0.000 0.000 0.228 74 S C 1.996 176.540 174.600 -0.094 0.000 1.027 74 S CA 1.122 59.300 58.200 -0.035 0.000 0.991 74 S CB -0.286 62.875 63.200 -0.065 0.000 0.823 74 S HN 0.336 nan 8.310 nan 0.000 0.469 75 L N 0.037 121.217 121.223 -0.072 0.000 2.056 75 L HA -0.124 4.216 4.340 -0.000 0.000 0.207 75 L C 2.355 179.238 176.870 0.023 0.000 1.078 75 L CA 1.438 56.193 54.840 -0.142 0.000 0.749 75 L CB -0.574 41.456 42.059 -0.048 0.000 0.901 75 L HN 0.356 nan 8.230 nan 0.000 0.433 76 Y N 0.880 121.221 120.300 0.068 0.000 2.081 76 Y HA -0.299 4.251 4.550 -0.000 0.000 0.280 76 Y C 2.255 178.165 175.900 0.018 0.000 1.163 76 Y CA 1.714 59.893 58.100 0.132 0.000 1.135 76 Y CB -0.455 38.115 38.460 0.184 0.000 0.970 76 Y HN 0.004 nan 8.280 nan 0.000 0.498 77 L N 0.237 121.270 121.223 -0.318 0.000 2.093 77 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 77 L C 2.655 179.281 176.870 -0.407 0.000 1.085 77 L CA 1.928 56.511 54.840 -0.428 0.000 0.755 77 L CB -0.561 41.404 42.059 -0.156 0.000 0.904 77 L HN 0.196 nan 8.230 nan 0.000 0.435 78 K N -0.024 120.145 120.400 -0.384 0.000 2.031 78 K HA -0.147 4.173 4.320 -0.000 0.000 0.205 78 K C 2.136 178.391 176.600 -0.574 0.000 1.049 78 K CA 1.286 57.245 56.287 -0.547 0.000 0.939 78 K CB -0.118 32.020 32.500 -0.602 0.000 0.717 78 K HN -0.034 nan 8.250 nan 0.000 0.438 79 F N 1.903 121.590 119.950 -0.438 0.000 2.126 79 F HA -0.183 4.344 4.527 -0.000 0.000 0.299 79 F C 2.300 177.800 175.800 -0.499 0.000 1.096 79 F CA 1.231 58.961 58.000 -0.449 0.000 1.255 79 F CB -0.223 38.624 39.000 -0.255 0.000 0.997 79 F HN -0.030 nan 8.300 nan 0.000 0.479 80 K N 0.429 120.527 120.400 -0.503 0.000 2.025 80 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 80 K C 2.117 178.163 176.600 -0.924 0.000 1.049 80 K CA 1.248 56.929 56.287 -1.011 0.000 0.933 80 K CB -0.571 31.061 32.500 -1.446 0.000 0.714 80 K HN 0.193 nan 8.250 nan 0.000 0.438 81 K N -0.142 119.966 120.400 -0.487 0.000 2.057 81 K HA -0.145 4.174 4.320 -0.000 0.000 0.207 81 K C 2.040 178.733 176.600 0.156 0.000 1.049 81 K CA 1.209 57.476 56.287 -0.033 0.000 0.931 81 K CB -0.167 32.310 32.500 -0.038 0.000 0.714 81 K HN -0.009 nan 8.250 nan 0.000 0.440 82 Y N 0.104 120.364 120.300 -0.066 0.000 2.293 82 Y HA -0.130 4.420 4.550 -0.000 0.000 0.291 82 Y C 2.338 178.395 175.900 0.261 0.000 1.137 82 Y CA 1.429 59.554 58.100 0.041 0.000 1.202 82 Y CB -1.080 37.276 38.460 -0.173 0.000 0.990 82 Y HN 0.433 nan 8.280 nan 0.000 0.537 83 H N -1.667 117.546 119.070 0.239 0.000 2.389 83 H HA -0.178 4.377 4.556 -0.000 0.000 0.299 83 H C 1.629 177.162 175.328 0.341 0.000 1.081 83 H CA 2.040 58.227 56.048 0.233 0.000 1.345 83 H CB -0.345 29.357 29.762 -0.101 0.000 1.393 83 H HN 0.108 nan 8.280 nan 0.000 0.520 84 W N 0.791 122.285 121.300 0.323 0.000 2.436 84 W HA 0.002 4.662 4.660 -0.000 0.000 0.284 84 W C 1.080 177.728 176.519 0.215 0.000 1.225 84 W CA 0.672 58.155 57.345 0.230 0.000 1.271 84 W CB -0.208 29.377 29.460 0.209 0.000 1.114 84 W HN 0.396 nan 8.180 nan 0.000 0.559 85 D N -0.558 120.102 120.400 0.433 0.000 2.366 85 D HA 0.027 4.667 4.640 -0.000 0.000 0.205 85 D C 0.667 177.131 176.300 0.273 0.000 1.022 85 D CA -0.010 54.183 54.000 0.322 0.000 0.868 85 D CB 0.082 41.064 40.800 0.302 0.000 0.953 85 D HN -0.095 nan 8.370 nan 0.000 0.514 86 I N 1.562 122.310 120.570 0.296 0.000 2.775 86 I HA -0.013 4.157 4.170 -0.000 0.000 0.290 86 I C 0.230 176.546 176.117 0.331 0.000 1.203 86 I CA 0.402 61.852 61.300 0.250 0.000 1.433 86 I CB 0.179 38.295 38.000 0.194 0.000 1.354 86 I HN -0.177 nan 8.210 nan 0.000 0.579 87 R N 4.111 124.754 120.500 0.238 0.000 2.869 87 R HA 0.812 5.152 4.340 -0.000 0.000 0.263 87 R C -0.161 176.230 176.300 0.152 0.000 1.066 87 R CA -0.622 55.596 56.100 0.195 0.000 0.960 87 R CB 1.532 31.885 30.300 0.089 0.000 1.221 87 R HN 1.001 nan 8.270 nan 0.000 0.474 88 G N 0.564 109.410 108.800 0.075 0.000 2.660 88 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.247 88 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.247 88 G C 0.218 175.101 174.900 -0.029 0.000 1.328 88 G CA 0.032 45.142 45.100 0.015 0.000 0.884 88 G HN 0.754 nan 8.290 nan 0.000 0.531 89 R N -0.741 119.630 120.500 -0.215 0.000 2.280 89 R HA 0.155 4.495 4.340 -0.000 0.000 0.207 89 R C 1.301 177.299 176.300 -0.503 0.000 1.043 89 R CA 1.854 57.723 56.100 -0.385 0.000 1.006 89 R CB -0.214 29.778 30.300 -0.513 0.000 0.885 89 R HN 0.394 nan 8.270 nan 0.000 0.467 90 F N -0.100 119.879 119.950 0.049 0.000 2.660 90 F HA 0.213 4.740 4.527 -0.000 0.000 0.302 90 F C 1.408 177.213 175.800 0.009 0.000 1.103 90 F CA -1.241 56.767 58.000 0.014 0.000 1.340 90 F CB -0.317 38.673 39.000 -0.016 0.000 1.048 90 F HN -0.102 nan 8.300 nan 0.000 0.551 91 F N 1.512 121.474 119.950 0.020 0.000 2.065 91 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 91 F C 2.485 178.284 175.800 -0.001 0.000 1.112 91 F CA 1.888 59.885 58.000 -0.005 0.000 1.212 91 F CB -0.028 38.934 39.000 -0.064 0.000 0.975 91 F HN -0.200 nan 8.300 nan 0.000 0.476 92 R N 0.871 121.424 120.500 0.089 0.000 2.075 92 R HA -0.141 4.199 4.340 -0.000 0.000 0.232 92 R C 1.994 178.228 176.300 -0.110 0.000 1.126 92 R CA 1.598 57.691 56.100 -0.011 0.000 0.963 92 R CB -1.259 29.089 30.300 0.080 0.000 0.858 92 R HN 0.485 nan 8.270 nan 0.000 0.435 93 D N 0.758 121.125 120.400 -0.055 0.000 2.106 93 D HA -0.182 4.458 4.640 -0.000 0.000 0.191 93 D C 2.070 178.212 176.300 -0.262 0.000 0.997 93 D CA 1.305 55.248 54.000 -0.094 0.000 0.834 93 D CB -0.044 40.769 40.800 0.022 0.000 0.956 93 D HN 0.214 nan 8.370 nan 0.000 0.448 94 L N -0.426 120.595 121.223 -0.337 0.000 2.168 94 L HA -0.051 4.289 4.340 -0.000 0.000 0.203 94 L C 2.521 178.889 176.870 -0.837 0.000 1.078 94 L CA 0.376 54.800 54.840 -0.694 0.000 0.780 94 L CB -0.438 41.261 42.059 -0.599 0.000 0.939 94 L HN 0.034 nan 8.230 nan 0.000 0.451 95 H N 0.529 119.180 119.070 -0.698 0.000 2.319 95 H HA -0.218 4.338 4.556 -0.000 0.000 0.297 95 H C 2.031 177.207 175.328 -0.253 0.000 1.097 95 H CA 2.097 57.802 56.048 -0.570 0.000 1.285 95 H CB 0.073 29.155 29.762 -1.134 0.000 1.368 95 H HN 0.025 nan 8.280 nan 0.000 0.495 96 L N -0.073 120.981 121.223 -0.283 0.000 2.072 96 L HA 0.031 4.371 4.340 -0.000 0.000 0.205 96 L C 2.762 179.386 176.870 -0.410 0.000 1.079 96 L CA 1.527 56.213 54.840 -0.256 0.000 0.752 96 L CB -1.071 40.889 42.059 -0.164 0.000 0.906 96 L HN 0.444 nan 8.230 nan 0.000 0.436 97 A N -1.192 121.294 122.820 -0.556 0.000 1.877 97 A HA -0.243 4.076 4.320 -0.000 0.000 0.216 97 A C 2.171 179.059 177.584 -1.159 0.000 1.186 97 A CA 1.635 53.124 52.037 -0.913 0.000 0.620 97 A CB -0.926 17.578 19.000 -0.826 0.000 0.822 97 A HN 0.389 nan 8.150 nan 0.000 0.443 98 Y N 0.034 119.936 120.300 -0.662 0.000 2.165 98 Y HA -0.185 4.365 4.550 -0.000 0.000 0.286 98 Y C 2.216 177.739 175.900 -0.629 0.000 1.155 98 Y CA 0.998 58.764 58.100 -0.556 0.000 1.164 98 Y CB -1.213 37.162 38.460 -0.143 0.000 0.978 98 Y HN 0.560 nan 8.280 nan 0.000 0.513 99 D N -0.144 120.011 120.400 -0.408 0.000 2.144 99 D HA -0.157 4.483 4.640 -0.000 0.000 0.199 99 D C 1.735 177.839 176.300 -0.326 0.000 0.984 99 D CA 1.502 55.259 54.000 -0.404 0.000 0.834 99 D CB 0.014 40.595 40.800 -0.366 0.000 0.955 99 D HN 0.434 nan 8.370 nan 0.000 0.465 100 E N -1.028 118.933 120.200 -0.397 0.000 2.077 100 E HA -0.150 4.200 4.350 -0.000 0.000 0.193 100 E C 1.889 178.390 176.600 -0.165 0.000 0.989 100 E CA 0.743 56.967 56.400 -0.294 0.000 0.800 100 E CB -0.159 29.335 29.700 -0.344 0.000 0.746 100 E HN 0.370 nan 8.360 nan 0.000 0.452 101 F N 0.676 120.442 119.950 -0.305 0.000 2.146 101 F HA -0.093 4.434 4.527 0.000 0.000 0.298 101 F C 2.146 177.747 175.800 -0.331 0.000 1.096 101 F CA 0.532 58.296 58.000 -0.392 0.000 1.275 101 F CB -0.796 37.736 39.000 -0.780 0.000 1.008 101 F HN -0.001 nan 8.300 nan 0.000 0.480 102 I N 0.157 120.617 120.570 -0.183 0.000 2.163 102 I HA -0.339 3.831 4.170 -0.000 0.000 0.243 102 I C 2.628 178.790 176.117 0.075 0.000 1.085 102 I CA 1.411 62.719 61.300 0.014 0.000 1.347 102 I CB -0.763 37.244 38.000 0.011 0.000 1.044 102 I HN 0.084 nan 8.210 nan 0.000 0.408 103 A N 0.253 123.068 122.820 -0.009 0.000 1.940 103 A HA -0.247 4.073 4.320 -0.000 0.000 0.219 103 A C 2.186 179.809 177.584 0.065 0.000 1.176 103 A CA 1.866 53.909 52.037 0.009 0.000 0.631 103 A CB -0.580 18.398 19.000 -0.036 0.000 0.814 103 A HN 0.492 nan 8.150 nan 0.000 0.446 104 E N -0.375 119.868 120.200 0.071 0.000 2.072 104 E HA -0.131 4.219 4.350 -0.000 0.000 0.191 104 E C 1.955 178.609 176.600 0.089 0.000 0.985 104 E CA 1.474 57.925 56.400 0.085 0.000 0.801 104 E CB -0.308 29.452 29.700 0.099 0.000 0.750 104 E HN 0.922 nan 8.360 nan 0.000 0.452 105 I N -2.369 118.264 120.570 0.104 0.000 3.030 105 I HA 0.030 4.200 4.170 -0.000 0.000 0.270 105 I C 2.075 178.218 176.117 0.044 0.000 1.211 105 I CA 0.297 61.638 61.300 0.068 0.000 1.479 105 I CB -0.105 37.965 38.000 0.117 0.000 1.105 105 I HN -0.090 nan 8.210 nan 0.000 0.447 106 F N 3.303 123.240 119.950 -0.023 0.000 2.134 106 F HA 0.010 4.537 4.527 -0.000 0.000 0.299 106 F C -0.544 175.211 175.800 -0.075 0.000 1.097 106 F CA 1.803 59.764 58.000 -0.064 0.000 1.264 106 F CB -1.197 37.750 39.000 -0.089 0.000 1.001 106 F HN 0.086 nan 8.300 nan 0.000 0.479 107 P HA -0.169 nan 4.420 nan 0.000 0.219 107 P C 1.758 179.011 177.300 -0.079 0.000 1.146 107 P CA 1.956 65.078 63.100 0.037 0.000 0.808 107 P CB -0.337 31.410 31.700 0.078 0.000 0.779 108 S N -1.499 114.097 115.700 -0.174 0.000 2.474 108 S HA -0.100 4.370 4.470 -0.000 0.000 0.235 108 S C 1.830 176.269 174.600 -0.269 0.000 0.997 108 S CA 0.610 58.610 58.200 -0.334 0.000 0.949 108 S CB -1.449 61.225 63.200 -0.877 0.000 0.766 108 S HN 0.065 nan 8.310 nan 0.000 0.517 109 I N 2.045 122.430 120.570 -0.309 0.000 2.113 109 I HA -0.190 3.980 4.170 -0.000 0.000 0.238 109 I C 2.622 178.634 176.117 -0.175 0.000 1.070 109 I CA 2.083 63.206 61.300 -0.294 0.000 1.332 109 I CB -0.571 37.110 38.000 -0.532 0.000 1.044 109 I HN 0.321 nan 8.210 nan 0.000 0.402 110 D N 0.486 120.790 120.400 -0.161 0.000 2.144 110 D HA -0.193 4.447 4.640 -0.000 0.000 0.199 110 D C 2.073 178.361 176.300 -0.020 0.000 0.984 110 D CA 1.264 55.222 54.000 -0.071 0.000 0.834 110 D CB 0.119 40.893 40.800 -0.044 0.000 0.955 110 D HN 0.303 nan 8.370 nan 0.000 0.465 111 E N -0.221 119.979 120.200 -0.001 0.000 2.051 111 E HA -0.231 4.119 4.350 -0.000 0.000 0.192 111 E C 2.300 178.950 176.600 0.084 0.000 0.991 111 E CA 0.967 57.406 56.400 0.065 0.000 0.799 111 E CB -0.067 29.721 29.700 0.148 0.000 0.748 111 E HN 0.444 nan 8.360 nan 0.000 0.449 112 Q N 0.153 120.003 119.800 0.083 0.000 2.079 112 Q HA -0.118 4.221 4.340 -0.000 0.000 0.200 112 Q C 2.257 178.295 176.000 0.062 0.000 0.974 112 Q CA 1.248 57.123 55.803 0.120 0.000 0.840 112 Q CB -0.154 28.667 28.738 0.138 0.000 0.898 112 Q HN 0.242 nan 8.270 nan 0.000 0.430 113 A N 1.387 124.221 122.820 0.023 0.000 1.877 113 A HA -0.244 4.076 4.320 -0.000 0.000 0.216 113 A C 1.836 179.432 177.584 0.020 0.000 1.186 113 A CA 1.597 53.642 52.037 0.013 0.000 0.620 113 A CB -0.447 18.548 19.000 -0.009 0.000 0.822 113 A HN 0.329 nan 8.150 nan 0.000 0.443 114 E N -1.091 119.120 120.200 0.019 0.000 2.150 114 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 114 E C 2.262 178.878 176.600 0.027 0.000 0.985 114 E CA 1.064 57.476 56.400 0.020 0.000 0.814 114 E CB -0.108 29.601 29.700 0.016 0.000 0.752 114 E HN 0.467 nan 8.360 nan 0.000 0.466 115 R N 1.300 121.822 120.500 0.035 0.000 2.073 115 R HA -0.151 4.189 4.340 -0.000 0.000 0.234 115 R C 2.189 178.515 176.300 0.042 0.000 1.134 115 R CA 0.981 57.100 56.100 0.032 0.000 0.952 115 R CB -0.753 29.558 30.300 0.019 0.000 0.850 115 R HN 0.166 nan 8.270 nan 0.000 0.433 116 L N -0.060 121.190 121.223 0.045 0.000 2.012 116 L HA -0.122 4.218 4.340 -0.000 0.000 0.210 116 L C 2.045 178.973 176.870 0.096 0.000 1.073 116 L CA 1.700 56.579 54.840 0.066 0.000 0.748 116 L CB -0.645 41.435 42.059 0.036 0.000 0.891 116 L HN 0.098 nan 8.230 nan 0.000 0.431 117 V N 0.185 120.132 119.914 0.054 0.000 2.332 117 V HA -0.312 3.808 4.120 -0.000 0.000 0.248 117 V C 2.808 178.917 176.094 0.024 0.000 1.055 117 V CA 1.692 64.013 62.300 0.035 0.000 1.038 117 V CB -1.523 30.307 31.823 0.012 0.000 0.651 117 V HN 0.625 nan 8.190 nan 0.000 0.450 118 A N -0.523 122.311 122.820 0.024 0.000 2.019 118 A HA -0.093 4.227 4.320 -0.000 0.000 0.219 118 A C 2.044 179.636 177.584 0.014 0.000 1.164 118 A CA 1.488 53.527 52.037 0.002 0.000 0.644 118 A CB -0.470 18.539 19.000 0.014 0.000 0.805 118 A HN 0.554 nan 8.150 nan 0.000 0.449 119 L N -1.392 119.883 121.223 0.086 0.000 2.592 119 L HA 0.244 4.584 4.340 -0.000 0.000 0.227 119 L C 1.447 178.430 176.870 0.189 0.000 1.127 119 L CA 0.473 55.413 54.840 0.166 0.000 0.884 119 L CB -0.060 42.159 42.059 0.265 0.000 1.065 119 L HN 0.559 nan 8.230 nan 0.000 0.457 120 G N 0.014 108.852 108.800 0.063 0.000 2.130 120 G HA2 -0.187 3.772 3.960 -0.000 0.000 0.216 120 G HA3 -0.187 3.772 3.960 -0.000 0.000 0.216 120 G C 0.368 175.255 174.900 -0.022 0.000 0.999 120 G CA -0.188 44.860 45.100 -0.088 0.000 0.686 120 G HN 0.495 nan 8.290 nan 0.000 0.515 121 G N -0.940 107.975 108.800 0.191 0.000 2.521 121 G HA2 0.719 4.679 3.960 -0.000 0.000 0.323 121 G HA3 0.719 4.679 3.960 -0.000 0.000 0.323 121 G C -0.150 174.803 174.900 0.088 0.000 1.211 121 G CA 0.398 45.643 45.100 0.242 0.000 0.979 121 G HN 1.311 nan 8.290 nan 0.000 0.490 122 S N 0.651 116.388 115.700 0.061 0.000 2.707 122 S HA 0.634 5.104 4.470 -0.000 0.000 0.303 122 S C -2.798 171.811 174.600 0.016 0.000 1.132 122 S CA -1.274 56.943 58.200 0.027 0.000 1.046 122 S CB 1.903 65.115 63.200 0.019 0.000 1.004 122 S HN 0.359 nan 8.310 nan 0.000 0.483 123 P HA 0.310 nan 4.420 nan 0.000 0.276 123 P C -0.920 176.391 177.300 0.018 0.000 1.230 123 P CA -0.393 62.710 63.100 0.006 0.000 0.776 123 P CB 0.461 32.166 31.700 0.008 0.000 0.888 124 L N 2.229 123.466 121.223 0.023 0.000 2.292 124 L HA 0.569 4.909 4.340 -0.000 0.000 0.284 124 L C 1.098 178.004 176.870 0.059 0.000 1.065 124 L CA -0.309 54.564 54.840 0.056 0.000 0.806 124 L CB 1.098 43.214 42.059 0.095 0.000 1.175 124 L HN 0.434 nan 8.230 nan 0.000 0.431 125 A N 2.259 125.114 122.820 0.059 0.000 2.653 125 A HA 0.562 4.882 4.320 -0.000 0.000 0.248 125 A C 0.643 178.263 177.584 0.060 0.000 1.211 125 A CA 0.159 52.228 52.037 0.054 0.000 0.991 125 A CB 0.329 19.350 19.000 0.035 0.000 1.252 125 A HN 0.675 nan 8.150 nan 0.000 0.593 126 A N 1.056 123.914 122.820 0.064 0.000 2.445 126 A HA 0.531 4.851 4.320 -0.000 0.000 0.242 126 A C -0.992 176.627 177.584 0.057 0.000 1.075 126 A CA -0.701 51.371 52.037 0.058 0.000 0.777 126 A CB -0.022 19.012 19.000 0.057 0.000 1.013 126 A HN 0.115 nan 8.150 nan 0.000 0.493 127 P HA -0.269 nan 4.420 nan 0.000 0.216 127 P C 1.673 178.988 177.300 0.026 0.000 1.157 127 P CA 2.757 65.880 63.100 0.038 0.000 0.880 127 P CB 0.094 31.814 31.700 0.034 0.000 0.791 128 A N -0.490 122.345 122.820 0.024 0.000 1.933 128 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 128 A C 1.963 179.552 177.584 0.007 0.000 1.175 128 A CA 2.084 54.125 52.037 0.006 0.000 0.628 128 A CB -1.298 17.707 19.000 0.008 0.000 0.814 128 A HN 0.125 nan 8.150 nan 0.000 0.444 129 D N 0.125 120.562 120.400 0.063 0.000 2.149 129 D HA -0.073 4.567 4.640 -0.000 0.000 0.201 129 D C 2.001 178.390 176.300 0.149 0.000 0.972 129 D CA 0.861 54.950 54.000 0.148 0.000 0.835 129 D CB -0.364 40.558 40.800 0.203 0.000 0.966 129 D HN 0.458 nan 8.370 nan 0.000 0.476 130 L N 0.934 122.211 121.223 0.090 0.000 2.012 130 L HA -0.198 4.141 4.340 -0.000 0.000 0.210 130 L C 2.605 179.483 176.870 0.012 0.000 1.073 130 L CA 1.384 56.262 54.840 0.064 0.000 0.748 130 L CB -0.559 41.526 42.059 0.043 0.000 0.891 130 L HN -0.012 nan 8.230 nan 0.000 0.431 131 A N -0.032 122.775 122.820 -0.022 0.000 1.902 131 A HA -0.247 4.073 4.320 -0.000 0.000 0.217 131 A C 2.445 179.953 177.584 -0.127 0.000 1.181 131 A CA 1.878 53.877 52.037 -0.064 0.000 0.623 131 A CB -0.581 18.384 19.000 -0.058 0.000 0.818 131 A HN 0.373 nan 8.150 nan 0.000 0.443 132 R N -2.118 118.259 120.500 -0.205 0.000 2.075 132 R HA -0.128 4.212 4.340 -0.000 0.000 0.232 132 R C 1.485 177.473 176.300 -0.521 0.000 1.126 132 R CA 1.838 57.671 56.100 -0.445 0.000 0.963 132 R CB -0.269 29.611 30.300 -0.699 0.000 0.858 132 R HN 0.572 nan 8.270 nan 0.000 0.435 133 Y N -0.482 119.778 120.300 -0.066 0.000 2.458 133 Y HA 0.261 4.810 4.550 -0.000 0.000 0.254 133 Y C 0.931 176.794 175.900 -0.061 0.000 1.120 133 Y CA -0.012 58.047 58.100 -0.068 0.000 1.282 133 Y CB 0.300 38.735 38.460 -0.040 0.000 1.109 133 Y HN -0.043 nan 8.280 nan 0.000 0.526 134 S N 0.409 116.132 115.700 0.037 0.000 2.576 134 S HA 0.051 4.521 4.470 -0.000 0.000 0.276 134 S C 1.427 175.999 174.600 -0.048 0.000 1.339 134 S CA 0.213 58.407 58.200 -0.010 0.000 1.039 134 S CB 0.602 63.785 63.200 -0.030 0.000 0.902 134 S HN 0.477 nan 8.310 nan 0.000 0.516 135 T N 1.366 115.878 114.554 -0.069 0.000 3.129 135 T HA 0.254 4.604 4.350 -0.000 0.000 0.251 135 T C 0.161 174.805 174.700 -0.093 0.000 1.117 135 T CA -0.159 61.890 62.100 -0.084 0.000 1.034 135 T CB -0.182 68.627 68.868 -0.098 0.000 0.968 135 T HN 0.279 nan 8.240 nan 0.000 0.526 136 V N 1.741 121.595 119.914 -0.100 0.000 2.540 136 V HA 0.396 4.516 4.120 -0.000 0.000 0.302 136 V C -0.550 175.473 176.094 -0.118 0.000 1.035 136 V CA -1.009 61.219 62.300 -0.121 0.000 0.873 136 V CB 1.925 33.657 31.823 -0.151 0.000 0.992 136 V HN 0.378 nan 8.190 nan 0.000 0.428 137 Q N 2.709 122.436 119.800 -0.121 0.000 2.257 137 Q HA 0.575 4.915 4.340 -0.000 0.000 0.255 137 Q C -0.914 174.992 176.000 -0.156 0.000 0.920 137 Q CA -0.615 55.120 55.803 -0.114 0.000 0.927 137 Q CB 2.449 31.134 28.738 -0.088 0.000 1.229 137 Q HN 0.585 nan 8.270 nan 0.000 0.433 138 V N 4.128 123.953 119.914 -0.148 0.000 2.465 138 V HA 0.241 4.361 4.120 -0.000 0.000 0.279 138 V C -2.029 173.973 176.094 -0.154 0.000 1.045 138 V CA -1.710 60.473 62.300 -0.195 0.000 0.938 138 V CB 0.808 32.540 31.823 -0.151 0.000 0.986 138 V HN 0.681 nan 8.190 nan 0.000 0.467 139 P HA 0.198 nan 4.420 nan 0.000 0.268 139 P C 0.188 177.469 177.300 -0.032 0.000 1.205 139 P CA -0.041 63.007 63.100 -0.088 0.000 0.771 139 P CB 0.521 32.181 31.700 -0.065 0.000 0.858 140 Q N 0.455 120.255 119.800 0.000 0.000 2.384 140 Q HA 0.015 4.355 4.340 -0.000 0.000 0.207 140 Q C 0.696 176.721 176.000 0.041 0.000 0.904 140 Q CA 0.318 56.132 55.803 0.018 0.000 0.933 140 Q CB 0.442 29.185 28.738 0.009 0.000 1.077 140 Q HN 0.578 nan 8.270 nan 0.000 0.522 141 E N 0.528 120.762 120.200 0.057 0.000 2.232 141 E HA 0.234 4.584 4.350 -0.000 0.000 0.264 141 E C -0.790 175.875 176.600 0.109 0.000 0.973 141 E CA -0.559 55.884 56.400 0.072 0.000 0.849 141 E CB 0.994 30.732 29.700 0.063 0.000 1.198 141 E HN -0.275 nan 8.360 nan 0.000 0.407 142 T N 1.053 115.669 114.554 0.104 0.000 2.723 142 T HA 0.298 4.648 4.350 -0.000 0.000 0.297 142 T C -0.217 174.555 174.700 0.120 0.000 0.925 142 T CA -0.478 61.698 62.100 0.127 0.000 1.030 142 T CB 0.289 69.219 68.868 0.103 0.000 0.905 142 T HN 0.268 nan 8.240 nan 0.000 0.502 143 V N 6.182 126.188 119.914 0.152 0.000 2.294 143 V HA 0.267 4.387 4.120 -0.000 0.000 0.272 143 V C 1.195 177.323 176.094 0.058 0.000 1.027 143 V CA -0.708 61.643 62.300 0.085 0.000 0.823 143 V CB 1.029 32.890 31.823 0.064 0.000 1.030 143 V HN 0.733 nan 8.190 nan 0.000 0.457 144 R N 1.537 122.072 120.500 0.058 0.000 2.161 144 R HA 0.070 4.410 4.340 -0.000 0.000 0.213 144 R C 0.474 176.807 176.300 0.055 0.000 1.055 144 R CA 0.186 56.329 56.100 0.071 0.000 0.996 144 R CB -0.049 30.292 30.300 0.068 0.000 0.901 144 R HN 0.730 nan 8.270 nan 0.000 0.456 145 D N 0.455 120.869 120.400 0.022 0.000 2.343 145 D HA 0.208 4.847 4.640 -0.000 0.000 0.255 145 D C 0.986 177.285 176.300 -0.002 0.000 1.187 145 D CA 0.137 54.151 54.000 0.025 0.000 0.875 145 D CB 1.384 42.192 40.800 0.013 0.000 1.136 145 D HN 0.081 nan 8.370 nan 0.000 0.469 146 A N 5.034 127.885 122.820 0.052 0.000 1.865 146 A HA -0.222 4.097 4.320 -0.000 0.000 0.217 146 A C 2.107 179.673 177.584 -0.030 0.000 1.191 146 A CA 1.673 53.730 52.037 0.033 0.000 0.623 146 A CB -0.470 18.593 19.000 0.104 0.000 0.826 146 A HN 0.729 nan 8.150 nan 0.000 0.444 147 R N -0.997 119.485 120.500 -0.028 0.000 2.081 147 R HA -0.122 4.218 4.340 -0.000 0.000 0.235 147 R C 2.140 178.417 176.300 -0.039 0.000 1.131 147 R CA 2.047 58.122 56.100 -0.041 0.000 0.960 147 R CB -0.636 29.648 30.300 -0.027 0.000 0.856 147 R HN 0.500 nan 8.270 nan 0.000 0.436 148 T N 1.028 115.555 114.554 -0.045 0.000 2.708 148 T HA -0.163 4.186 4.350 -0.000 0.000 0.266 148 T C 1.768 176.403 174.700 -0.108 0.000 1.037 148 T CA 1.546 63.614 62.100 -0.053 0.000 1.146 148 T CB -0.156 68.686 68.868 -0.044 0.000 0.865 148 T HN 0.420 nan 8.240 nan 0.000 0.435 149 Q N 0.207 119.864 119.800 -0.238 0.000 2.020 149 Q HA -0.086 4.254 4.340 -0.000 0.000 0.202 149 Q C 2.623 178.561 176.000 -0.104 0.000 0.982 149 Q CA 1.322 56.838 55.803 -0.479 0.000 0.838 149 Q CB -0.459 27.900 28.738 -0.632 0.000 0.899 149 Q HN 0.355 nan 8.270 nan 0.000 0.423 150 V N 0.972 120.879 119.914 -0.012 0.000 2.358 150 V HA -0.255 3.865 4.120 -0.000 0.000 0.246 150 V C 2.285 178.404 176.094 0.042 0.000 1.047 150 V CA 1.776 64.117 62.300 0.069 0.000 1.035 150 V CB -1.000 30.851 31.823 0.047 0.000 0.658 150 V HN 0.389 nan 8.190 nan 0.000 0.452 151 A N 0.071 122.897 122.820 0.010 0.000 1.933 151 A HA -0.289 4.030 4.320 -0.000 0.000 0.218 151 A C 2.044 179.640 177.584 0.019 0.000 1.175 151 A CA 2.137 54.180 52.037 0.011 0.000 0.628 151 A CB -0.655 18.345 19.000 0.001 0.000 0.814 151 A HN 0.588 nan 8.150 nan 0.000 0.444 152 D N -0.082 120.338 120.400 0.032 0.000 2.097 152 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 152 D C 1.840 178.157 176.300 0.028 0.000 0.989 152 D CA 1.317 55.346 54.000 0.048 0.000 0.827 152 D CB -0.242 40.629 40.800 0.119 0.000 0.966 152 D HN 0.404 nan 8.370 nan 0.000 0.456 153 L N -0.342 120.911 121.223 0.051 0.000 2.046 153 L HA -0.142 4.198 4.340 -0.000 0.000 0.208 153 L C 2.622 179.486 176.870 -0.010 0.000 1.077 153 L CA 0.573 55.405 54.840 -0.014 0.000 0.747 153 L CB -0.349 41.731 42.059 0.035 0.000 0.896 153 L HN 0.029 nan 8.230 nan 0.000 0.432 154 V N -0.344 119.582 119.914 0.020 0.000 2.343 154 V HA -0.340 3.779 4.120 -0.000 0.000 0.247 154 V C 2.475 178.569 176.094 -0.000 0.000 1.051 154 V CA 1.998 64.307 62.300 0.015 0.000 1.036 154 V CB -0.525 31.312 31.823 0.024 0.000 0.654 154 V HN 0.544 nan 8.190 nan 0.000 0.451 155 Q N -0.246 119.551 119.800 -0.006 0.000 2.084 155 Q HA -0.255 4.084 4.340 -0.000 0.000 0.202 155 Q C 1.977 177.958 176.000 -0.033 0.000 0.978 155 Q CA 2.090 57.883 55.803 -0.015 0.000 0.844 155 Q CB -0.136 28.593 28.738 -0.014 0.000 0.898 155 Q HN 0.622 nan 8.270 nan 0.000 0.426 156 D N 0.453 120.823 120.400 -0.051 0.000 2.104 156 D HA -0.173 4.467 4.640 -0.000 0.000 0.194 156 D C 1.985 178.246 176.300 -0.065 0.000 0.994 156 D CA 1.206 55.158 54.000 -0.080 0.000 0.830 156 D CB -0.204 40.517 40.800 -0.132 0.000 0.959 156 D HN 0.321 nan 8.370 nan 0.000 0.452 157 L N 0.565 121.760 121.223 -0.046 0.000 2.156 157 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 157 L C 2.511 179.380 176.870 -0.001 0.000 1.095 157 L CA 0.556 55.387 54.840 -0.016 0.000 0.770 157 L CB -0.210 41.849 42.059 -0.001 0.000 0.914 157 L HN -0.093 nan 8.230 nan 0.000 0.439 158 S N -0.106 115.591 115.700 -0.004 0.000 2.356 158 S HA -0.184 4.286 4.470 -0.000 0.000 0.223 158 S C 2.101 176.693 174.600 -0.013 0.000 1.032 158 S CA 1.332 59.532 58.200 0.001 0.000 1.005 158 S CB -0.183 63.017 63.200 -0.000 0.000 0.867 158 S HN 0.363 nan 8.310 nan 0.000 0.449 159 R N 0.372 120.852 120.500 -0.033 0.000 2.075 159 R HA 0.000 4.340 4.340 -0.000 0.000 0.232 159 R C 2.231 178.485 176.300 -0.077 0.000 1.126 159 R CA 1.125 57.193 56.100 -0.053 0.000 0.963 159 R CB -0.528 29.734 30.300 -0.064 0.000 0.858 159 R HN 0.224 nan 8.270 nan 0.000 0.435 160 V N -0.053 119.813 119.914 -0.081 0.000 2.427 160 V HA -0.122 3.998 4.120 -0.000 0.000 0.248 160 V C 2.265 178.324 176.094 -0.060 0.000 1.051 160 V CA 2.069 64.291 62.300 -0.130 0.000 1.048 160 V CB -0.753 31.013 31.823 -0.094 0.000 0.666 160 V HN 0.558 nan 8.190 nan 0.000 0.456 161 G N -0.394 108.430 108.800 0.040 0.000 2.404 161 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.215 161 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.215 161 G C 1.630 176.576 174.900 0.076 0.000 1.174 161 G CA 0.976 46.145 45.100 0.116 0.000 0.780 161 G HN 0.480 nan 8.290 nan 0.000 0.537 162 K N 0.362 120.774 120.400 0.020 0.000 2.057 162 K HA -0.029 4.291 4.320 -0.000 0.000 0.207 162 K C 2.602 179.188 176.600 -0.024 0.000 1.049 162 K CA 1.406 57.696 56.287 0.004 0.000 0.931 162 K CB -0.604 31.890 32.500 -0.011 0.000 0.714 162 K HN 0.223 nan 8.250 nan 0.000 0.440 163 G N 0.034 108.784 108.800 -0.085 0.000 2.446 163 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.217 163 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.217 163 G C 1.140 175.929 174.900 -0.185 0.000 1.168 163 G CA 0.993 45.990 45.100 -0.171 0.000 0.771 163 G HN 0.298 nan 8.290 nan 0.000 0.551 164 Y N 0.491 120.709 120.300 -0.136 0.000 2.242 164 Y HA 0.001 4.551 4.550 -0.000 0.000 0.291 164 Y C 2.885 178.737 175.900 -0.080 0.000 1.137 164 Y CA 1.112 59.098 58.100 -0.189 0.000 1.181 164 Y CB -0.287 38.123 38.460 -0.082 0.000 0.989 164 Y HN 0.045 nan 8.280 nan 0.000 0.527 165 R N 0.937 121.510 120.500 0.122 0.000 2.070 165 R HA -0.162 4.178 4.340 -0.000 0.000 0.233 165 R C 1.403 177.738 176.300 0.059 0.000 1.137 165 R CA 2.064 58.213 56.100 0.082 0.000 0.945 165 R CB -0.669 29.664 30.300 0.056 0.000 0.845 165 R HN 0.301 nan 8.270 nan 0.000 0.430 166 D N 0.766 121.181 120.400 0.025 0.000 2.117 166 D HA -0.138 4.502 4.640 -0.000 0.000 0.197 166 D C 1.528 177.846 176.300 0.030 0.000 0.987 166 D CA 1.251 55.260 54.000 0.014 0.000 0.829 166 D CB -0.363 40.430 40.800 -0.013 0.000 0.961 166 D HN 0.269 nan 8.370 nan 0.000 0.460 167 D N -0.215 120.192 120.400 0.012 0.000 2.178 167 D HA -0.101 4.539 4.640 -0.000 0.000 0.202 167 D C 1.969 178.416 176.300 0.245 0.000 0.974 167 D CA 0.639 54.675 54.000 0.060 0.000 0.841 167 D CB -0.330 40.384 40.800 -0.144 0.000 0.953 167 D HN 0.035 nan 8.370 nan 0.000 0.478 168 S N 0.358 116.220 115.700 0.270 0.000 2.353 168 S HA -0.227 4.243 4.470 -0.000 0.000 0.222 168 S C 1.875 176.554 174.600 0.132 0.000 1.035 168 S CA 1.376 59.730 58.200 0.258 0.000 1.025 168 S CB -0.101 63.209 63.200 0.184 0.000 0.902 168 S HN 0.243 nan 8.310 nan 0.000 0.440 169 Q N 0.377 120.230 119.800 0.089 0.000 2.084 169 Q HA -0.052 4.288 4.340 -0.000 0.000 0.202 169 Q C 2.564 178.594 176.000 0.050 0.000 0.978 169 Q CA 1.494 57.328 55.803 0.053 0.000 0.844 169 Q CB -0.435 28.325 28.738 0.037 0.000 0.898 169 Q HN 0.724 nan 8.270 nan 0.000 0.426 170 A N 0.282 123.138 122.820 0.061 0.000 1.902 170 A HA -0.182 4.138 4.320 -0.000 0.000 0.217 170 A C 2.306 179.921 177.584 0.052 0.000 1.181 170 A CA 1.247 53.314 52.037 0.049 0.000 0.623 170 A CB -0.865 18.163 19.000 0.047 0.000 0.818 170 A HN 0.487 nan 8.150 nan 0.000 0.443 171 C N -0.929 118.419 119.300 0.081 0.000 2.446 171 C HA -0.073 4.387 4.460 -0.000 0.000 0.277 171 C C 2.446 177.453 174.990 0.028 0.000 1.275 171 C CA 1.205 60.254 59.018 0.053 0.000 1.727 171 C CB -1.243 26.528 27.740 0.051 0.000 2.010 171 C HN 0.791 nan 8.230 nan 0.000 0.486 172 D N 0.493 120.910 120.400 0.028 0.000 2.144 172 D HA -0.186 4.454 4.640 -0.000 0.000 0.199 172 D C 2.232 178.537 176.300 0.009 0.000 0.984 172 D CA 1.375 55.381 54.000 0.011 0.000 0.834 172 D CB -0.249 40.556 40.800 0.010 0.000 0.955 172 D HN 0.609 nan 8.370 nan 0.000 0.465 173 E N -0.539 119.670 120.200 0.016 0.000 2.150 173 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 173 E C 1.358 177.967 176.600 0.014 0.000 0.985 173 E CA 0.815 57.222 56.400 0.012 0.000 0.814 173 E CB -0.121 29.587 29.700 0.014 0.000 0.752 173 E HN 0.298 nan 8.360 nan 0.000 0.466 174 A N 0.920 123.751 122.820 0.018 0.000 2.291 174 A HA 0.029 4.349 4.320 -0.000 0.000 0.220 174 A C 0.219 177.821 177.584 0.031 0.000 1.262 174 A CA 0.213 52.264 52.037 0.022 0.000 0.867 174 A CB -0.219 18.791 19.000 0.017 0.000 0.888 174 A HN 0.406 nan 8.150 nan 0.000 0.487 175 N N -0.123 118.589 118.700 0.020 0.000 2.776 175 N HA -0.150 4.590 4.740 -0.000 0.000 0.249 175 N C -0.689 174.840 175.510 0.031 0.000 1.111 175 N CA 1.327 54.385 53.050 0.014 0.000 0.711 175 N CB -0.965 37.533 38.487 0.018 0.000 1.065 175 N HN 0.643 nan 8.380 nan 0.000 0.556 176 D N -0.036 120.383 120.400 0.032 0.000 2.502 176 D HA 0.234 4.874 4.640 -0.000 0.000 0.301 176 D C -1.505 174.792 176.300 -0.004 0.000 1.202 176 D CA -1.702 52.328 54.000 0.050 0.000 0.878 176 D CB 0.858 41.694 40.800 0.060 0.000 1.062 176 D HN 0.062 nan 8.370 nan 0.000 0.499 177 P HA -0.093 nan 4.420 nan 0.000 0.226 177 P C 1.460 178.725 177.300 -0.058 0.000 1.153 177 P CA 0.302 63.375 63.100 -0.044 0.000 0.777 177 P CB 0.737 32.404 31.700 -0.055 0.000 0.794 178 V N 0.469 120.357 119.914 -0.044 0.000 2.283 178 V HA -0.170 3.950 4.120 -0.000 0.000 0.243 178 V C 2.585 178.612 176.094 -0.112 0.000 1.039 178 V CA 2.545 64.818 62.300 -0.045 0.000 1.016 178 V CB -1.930 29.913 31.823 0.034 0.000 0.650 178 V HN 0.152 nan 8.190 nan 0.000 0.449 179 T N 0.601 115.072 114.554 -0.140 0.000 2.821 179 T HA -0.118 4.232 4.350 -0.000 0.000 0.267 179 T C 2.089 176.523 174.700 -0.444 0.000 1.046 179 T CA 1.488 63.391 62.100 -0.329 0.000 1.139 179 T CB -0.456 68.213 68.868 -0.332 0.000 0.871 179 T HN 0.541 nan 8.240 nan 0.000 0.454 180 A N 1.850 124.542 122.820 -0.214 0.000 1.908 180 A HA -0.220 4.100 4.320 -0.000 0.000 0.218 180 A C 2.231 179.753 177.584 -0.102 0.000 1.181 180 A CA 1.860 53.842 52.037 -0.092 0.000 0.627 180 A CB -0.776 18.215 19.000 -0.015 0.000 0.818 180 A HN 0.445 nan 8.150 nan 0.000 0.445 181 D N -0.575 119.745 120.400 -0.134 0.000 2.117 181 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 181 D C 2.031 178.192 176.300 -0.232 0.000 0.987 181 D CA 1.614 55.531 54.000 -0.138 0.000 0.829 181 D CB -0.135 40.599 40.800 -0.110 0.000 0.961 181 D HN 0.522 nan 8.370 nan 0.000 0.460 182 M N -0.482 118.919 119.600 -0.332 0.000 2.080 182 M HA -0.228 4.252 4.480 -0.000 0.000 0.260 182 M C 2.201 178.019 176.300 -0.802 0.000 1.068 182 M CA 1.281 56.234 55.300 -0.579 0.000 1.109 182 M CB -0.431 31.870 32.600 -0.498 0.000 1.342 182 M HN 0.077 nan 8.290 nan 0.000 0.405 183 Y N 0.833 120.846 120.300 -0.479 0.000 2.274 183 Y HA -0.162 4.388 4.550 -0.001 0.000 0.290 183 Y C 2.320 178.037 175.900 -0.305 0.000 1.145 183 Y CA 0.713 58.603 58.100 -0.349 0.000 1.203 183 Y CB -1.378 37.098 38.460 0.026 0.000 0.984 183 Y HN 0.335 nan 8.280 nan 0.000 0.533 184 N N -0.227 118.435 118.700 -0.065 0.000 2.120 184 N HA -0.124 4.615 4.740 -0.000 0.000 0.188 184 N C 2.252 177.697 175.510 -0.108 0.000 1.024 184 N CA 1.420 54.436 53.050 -0.056 0.000 0.852 184 N CB -0.872 37.586 38.487 -0.048 0.000 1.003 184 N HN 0.432 nan 8.380 nan 0.000 0.424 185 G N -0.147 108.529 108.800 -0.205 0.000 2.408 185 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.217 185 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.217 185 G C 1.085 175.941 174.900 -0.073 0.000 1.150 185 G CA 0.379 45.390 45.100 -0.149 0.000 0.776 185 G HN 0.246 nan 8.290 nan 0.000 0.542 186 Y N 1.322 121.490 120.300 -0.220 0.000 2.242 186 Y HA 0.111 4.661 4.550 -0.000 0.000 0.291 186 Y C 3.057 178.764 175.900 -0.322 0.000 1.137 186 Y CA -0.047 57.818 58.100 -0.392 0.000 1.181 186 Y CB -1.109 36.788 38.460 -0.937 0.000 0.989 186 Y HN 0.262 nan 8.280 nan 0.000 0.527 187 A N 0.291 123.042 122.820 -0.114 0.000 1.902 187 A HA -0.103 4.217 4.320 -0.000 0.000 0.217 187 A C 2.558 180.181 177.584 0.065 0.000 1.181 187 A CA 1.954 54.029 52.037 0.063 0.000 0.623 187 A CB -1.171 17.885 19.000 0.094 0.000 0.818 187 A HN 0.371 nan 8.150 nan 0.000 0.443 188 A N -0.956 121.885 122.820 0.036 0.000 1.908 188 A HA -0.125 4.195 4.320 -0.000 0.000 0.218 188 A C 2.324 179.949 177.584 0.070 0.000 1.181 188 A CA 2.433 54.499 52.037 0.047 0.000 0.627 188 A CB -1.334 17.684 19.000 0.031 0.000 0.818 188 A HN 0.439 nan 8.150 nan 0.000 0.445 189 T N 0.416 115.013 114.554 0.071 0.000 2.708 189 T HA -0.099 4.251 4.350 -0.000 0.000 0.266 189 T C 1.817 176.558 174.700 0.067 0.000 1.037 189 T CA 1.423 63.569 62.100 0.078 0.000 1.146 189 T CB -0.288 68.632 68.868 0.087 0.000 0.865 189 T HN 0.303 nan 8.240 nan 0.000 0.435 190 I N 1.981 122.604 120.570 0.088 0.000 2.226 190 I HA -0.145 4.025 4.170 -0.000 0.000 0.245 190 I C 2.070 178.227 176.117 0.068 0.000 1.100 190 I CA 1.484 62.839 61.300 0.091 0.000 1.374 190 I CB -1.128 36.975 38.000 0.171 0.000 1.057 190 I HN 0.215 nan 8.210 nan 0.000 0.413 191 D N 0.610 121.063 120.400 0.088 0.000 2.144 191 D HA -0.194 4.446 4.640 -0.000 0.000 0.199 191 D C 2.155 178.539 176.300 0.141 0.000 0.984 191 D CA 1.003 55.060 54.000 0.095 0.000 0.834 191 D CB -0.139 40.711 40.800 0.084 0.000 0.955 191 D HN 0.342 nan 8.370 nan 0.000 0.465 192 K N 0.565 121.056 120.400 0.152 0.000 2.026 192 K HA -0.084 4.236 4.320 -0.000 0.000 0.208 192 K C 2.209 178.867 176.600 0.096 0.000 1.048 192 K CA 0.786 57.233 56.287 0.267 0.000 0.929 192 K CB -0.127 32.510 32.500 0.228 0.000 0.713 192 K HN 0.056 nan 8.250 nan 0.000 0.439 193 I N 0.811 121.311 120.570 -0.116 0.000 2.226 193 I HA -0.290 3.880 4.170 -0.000 0.000 0.245 193 I C 2.748 178.683 176.117 -0.303 0.000 1.100 193 I CA 1.158 62.172 61.300 -0.478 0.000 1.374 193 I CB -0.335 37.293 38.000 -0.620 0.000 1.057 193 I HN 0.260 nan 8.210 nan 0.000 0.413 194 R N 0.632 121.081 120.500 -0.085 0.000 2.096 194 R HA -0.279 4.061 4.340 -0.000 0.000 0.240 194 R C 2.365 178.702 176.300 0.062 0.000 1.139 194 R CA 2.475 58.576 56.100 0.001 0.000 0.952 194 R CB -0.609 29.721 30.300 0.050 0.000 0.854 194 R HN 0.525 nan 8.270 nan 0.000 0.436 195 W N 1.318 122.597 121.300 -0.036 0.000 2.333 195 W HA -0.209 4.451 4.660 -0.000 0.000 0.316 195 W C 1.798 178.318 176.519 0.002 0.000 1.215 195 W CA 1.692 59.030 57.345 -0.012 0.000 1.278 195 W CB -0.648 28.809 29.460 -0.006 0.000 1.154 195 W HN 0.064 nan 8.180 nan 0.000 0.486 196 M N 0.192 119.438 119.600 -0.591 0.000 2.086 196 M HA -0.225 4.255 4.480 -0.000 0.000 0.261 196 M C 2.330 178.479 176.300 -0.251 0.000 1.067 196 M CA 2.004 56.887 55.300 -0.695 0.000 1.116 196 M CB -0.938 31.340 32.600 -0.537 0.000 1.348 196 M HN 0.077 nan 8.290 nan 0.000 0.407 197 L N -0.368 120.788 121.223 -0.112 0.000 2.046 197 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 197 L C 2.724 179.593 176.870 -0.002 0.000 1.077 197 L CA 1.373 56.219 54.840 0.011 0.000 0.747 197 L CB -0.698 41.409 42.059 0.080 0.000 0.896 197 L HN 0.438 nan 8.230 nan 0.000 0.432 198 Q N -0.005 119.800 119.800 0.008 0.000 2.124 198 Q HA -0.232 4.107 4.340 -0.000 0.000 0.202 198 Q C 2.269 178.289 176.000 0.032 0.000 0.977 198 Q CA 1.694 57.518 55.803 0.036 0.000 0.850 198 Q CB -0.023 28.760 28.738 0.076 0.000 0.901 198 Q HN 0.538 nan 8.270 nan 0.000 0.429 199 A N 0.820 123.658 122.820 0.030 0.000 1.902 199 A HA -0.179 4.141 4.320 -0.000 0.000 0.217 199 A C 1.975 179.550 177.584 -0.014 0.000 1.181 199 A CA 1.305 53.365 52.037 0.040 0.000 0.623 199 A CB -0.665 18.363 19.000 0.047 0.000 0.818 199 A HN 0.457 nan 8.150 nan 0.000 0.443 200 I N 0.045 120.582 120.570 -0.055 0.000 2.208 200 I HA -0.303 3.867 4.170 -0.000 0.000 0.245 200 I C 2.617 178.666 176.117 -0.113 0.000 1.097 200 I CA 1.987 63.230 61.300 -0.094 0.000 1.363 200 I CB -0.260 37.676 38.000 -0.107 0.000 1.051 200 I HN 0.587 nan 8.210 nan 0.000 0.413 201 M N -1.416 118.139 119.600 -0.075 0.000 2.561 201 M HA 0.144 4.624 4.480 -0.000 0.000 0.238 201 M C 0.301 176.574 176.300 -0.044 0.000 1.131 201 M CA 0.773 56.027 55.300 -0.077 0.000 1.046 201 M CB -0.105 32.465 32.600 -0.050 0.000 1.532 201 M HN -0.111 nan 8.290 nan 0.000 0.497 202 D N 2.740 123.127 120.400 -0.023 0.000 2.608 202 D HA 0.150 4.790 4.640 -0.000 0.000 0.224 202 D C -1.175 175.120 176.300 -0.008 0.000 1.123 202 D CA 0.441 54.440 54.000 -0.002 0.000 1.030 202 D CB 0.008 40.821 40.800 0.021 0.000 1.093 202 D HN 0.350 nan 8.370 nan 0.000 0.497 203 D N 1.102 121.491 120.400 -0.018 0.000 2.484 203 D HA -0.001 4.639 4.640 -0.000 0.000 0.206 203 D C 0.579 176.871 176.300 -0.012 0.000 1.322 203 D CA -0.273 53.717 54.000 -0.017 0.000 0.913 203 D CB 0.987 41.764 40.800 -0.037 0.000 1.559 203 D HN 0.093 nan 8.370 nan 0.000 0.565 204 E N 1.322 121.524 120.200 0.003 0.000 2.268 204 E HA -0.081 4.269 4.350 -0.000 0.000 0.195 204 E C 1.341 177.952 176.600 0.019 0.000 0.995 204 E CA 0.448 56.854 56.400 0.009 0.000 0.836 204 E CB 0.487 30.195 29.700 0.013 0.000 0.763 204 E HN 0.228 nan 8.360 nan 0.000 0.491 205 R N 0.459 120.975 120.500 0.026 0.000 2.276 205 R HA 0.030 4.370 4.340 -0.000 0.000 0.203 205 R C 0.605 176.949 176.300 0.074 0.000 1.017 205 R CA 0.077 56.209 56.100 0.053 0.000 1.010 205 R CB -0.411 29.930 30.300 0.069 0.000 0.900 205 R HN 0.102 nan 8.270 nan 0.000 0.469 206 L N 2.748 123.983 121.223 0.020 0.000 2.342 206 L HA 0.132 4.472 4.340 -0.000 0.000 0.285 206 L C -0.103 176.780 176.870 0.022 0.000 1.095 206 L CA -0.131 54.704 54.840 -0.009 0.000 0.843 206 L CB 0.305 42.264 42.059 -0.166 0.000 1.201 206 L HN -0.067 nan 8.230 nan 0.000 0.445 207 D N 0.000 120.441 120.400 0.069 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 54.030 54.000 0.049 0.000 0.868 207 D CB 0.000 40.837 40.800 0.061 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683