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 2c2f_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 0.000 174.903 174.900 0.005 0.000 0.946 30 G CA 0.000 45.103 45.100 0.005 0.000 0.502 31 G N -0.994 107.832 108.800 0.043 0.000 2.390 31 G HA2 0.645 4.605 3.960 -0.000 0.000 0.270 31 G HA3 0.645 4.605 3.960 -0.000 0.000 0.270 31 G C 0.537 175.489 174.900 0.086 0.000 1.211 31 G CA 0.680 45.816 45.100 0.059 0.000 0.842 31 G HN 1.689 nan 8.290 nan 0.000 0.519 32 A N 2.031 124.846 122.820 -0.008 0.000 2.594 32 A HA 0.342 4.662 4.320 -0.000 0.000 0.292 32 A C 1.122 178.585 177.584 -0.202 0.000 1.026 32 A CA 0.222 52.120 52.037 -0.231 0.000 0.983 32 A CB 0.263 19.053 19.000 -0.348 0.000 1.233 32 A HN 0.595 nan 8.150 nan 0.000 0.519 33 D N 0.968 121.390 120.400 0.035 0.000 2.149 33 D HA -0.232 4.408 4.640 -0.000 0.000 0.198 33 D C 1.929 178.272 176.300 0.071 0.000 0.990 33 D CA 1.863 55.918 54.000 0.092 0.000 0.839 33 D CB -0.161 40.713 40.800 0.124 0.000 0.948 33 D HN 0.735 nan 8.370 nan 0.000 0.460 34 H N -0.808 118.293 119.070 0.051 0.000 2.489 34 H HA 0.007 4.563 4.556 -0.000 0.000 0.295 34 H C 1.275 176.603 175.328 -0.000 0.000 1.082 34 H CA 1.456 57.521 56.048 0.029 0.000 1.295 34 H CB -0.286 29.479 29.762 0.005 0.000 1.380 34 H HN 0.212 nan 8.280 nan 0.000 0.548 35 A N 0.506 123.092 122.820 -0.389 0.000 2.431 35 A HA 0.065 4.385 4.320 -0.000 0.000 0.239 35 A C 0.340 177.961 177.584 0.062 0.000 1.230 35 A CA -0.005 51.907 52.037 -0.209 0.000 0.928 35 A CB 0.372 19.123 19.000 -0.415 0.000 1.006 35 A HN 0.256 nan 8.150 nan 0.000 0.520 36 D N 0.574 121.058 120.400 0.139 0.000 2.280 36 D HA 0.536 5.175 4.640 -0.000 0.000 0.243 36 D C 0.529 176.891 176.300 0.103 0.000 1.129 36 D CA 0.410 54.575 54.000 0.275 0.000 0.848 36 D CB 1.517 42.540 40.800 0.372 0.000 1.107 36 D HN 0.089 nan 8.370 nan 0.000 0.471 37 A N 3.103 125.919 122.820 -0.006 0.000 2.430 37 A HA 0.416 4.736 4.320 -0.000 0.000 0.243 37 A C 1.397 178.837 177.584 -0.241 0.000 1.254 37 A CA 0.359 52.348 52.037 -0.080 0.000 0.914 37 A CB 0.275 19.243 19.000 -0.054 0.000 0.998 37 A HN 0.522 nan 8.150 nan 0.000 0.515 38 A N -0.699 121.823 122.820 -0.498 0.000 2.238 38 A HA 0.110 4.430 4.320 -0.000 0.000 0.208 38 A C 1.101 178.151 177.584 -0.889 0.000 1.177 38 A CA 0.657 52.187 52.037 -0.845 0.000 0.804 38 A CB -0.395 17.779 19.000 -1.377 0.000 0.823 38 A HN 0.565 nan 8.150 nan 0.000 0.482 39 H N -1.022 117.984 119.070 -0.107 0.000 2.767 39 H HA 0.323 4.879 4.556 -0.000 0.000 0.260 39 H C -0.325 174.980 175.328 -0.040 0.000 1.172 39 H CA -0.457 55.551 56.048 -0.066 0.000 1.048 39 H CB -0.155 29.585 29.762 -0.037 0.000 1.697 39 H HN 0.274 nan 8.280 nan 0.000 0.606 40 L N 0.988 122.207 121.223 -0.007 0.000 2.439 40 L HA 0.240 4.580 4.340 -0.000 0.000 0.269 40 L C 1.139 178.010 176.870 0.003 0.000 1.179 40 L CA -0.259 54.585 54.840 0.007 0.000 0.828 40 L CB 0.746 42.796 42.059 -0.015 0.000 1.106 40 L HN 0.225 nan 8.230 nan 0.000 0.467 41 G N 0.995 109.802 108.800 0.012 0.000 2.857 41 G HA2 0.442 4.402 3.960 -0.000 0.000 0.326 41 G HA3 0.442 4.402 3.960 -0.000 0.000 0.326 41 G C -0.303 174.597 174.900 0.000 0.000 0.950 41 G CA -0.000 45.103 45.100 0.005 0.000 1.400 41 G HN 0.559 nan 8.290 nan 0.000 0.473 42 T N 0.077 114.626 114.554 -0.009 0.000 2.739 42 T HA 0.478 4.828 4.350 -0.000 0.000 0.303 42 T C -0.144 174.546 174.700 -0.017 0.000 1.389 42 T CA -0.098 61.996 62.100 -0.010 0.000 1.001 42 T CB 1.292 70.155 68.868 -0.008 0.000 1.436 42 T HN 0.819 nan 8.240 nan 0.000 0.500 43 V N 1.561 121.466 119.914 -0.015 0.000 2.881 43 V HA 0.492 4.612 4.120 -0.000 0.000 0.303 43 V C 0.396 176.475 176.094 -0.024 0.000 1.070 43 V CA 0.054 62.343 62.300 -0.017 0.000 1.074 43 V CB 0.163 31.979 31.823 -0.012 0.000 1.012 43 V HN 1.122 nan 8.190 nan 0.000 0.482 44 N N 0.892 119.576 118.700 -0.027 0.000 2.725 44 N HA -0.223 4.517 4.740 -0.000 0.000 0.249 44 N C 0.254 175.738 175.510 -0.044 0.000 1.103 44 N CA 1.215 54.246 53.050 -0.033 0.000 0.707 44 N CB -1.554 36.917 38.487 -0.027 0.000 1.043 44 N HN 0.976 nan 8.380 nan 0.000 0.553 45 N N -1.176 117.493 118.700 -0.051 0.000 2.143 45 N HA 0.432 5.172 4.740 -0.000 0.000 0.229 45 N C 1.231 176.689 175.510 -0.086 0.000 1.294 45 N CA 0.436 53.443 53.050 -0.071 0.000 0.883 45 N CB 0.405 38.852 38.487 -0.067 0.000 1.148 45 N HN 0.349 nan 8.380 nan 0.000 0.511 46 A N 0.005 122.783 122.820 -0.069 0.000 2.019 46 A HA 0.018 4.338 4.320 -0.000 0.000 0.219 46 A C 1.540 179.071 177.584 -0.087 0.000 1.164 46 A CA 0.949 52.944 52.037 -0.069 0.000 0.644 46 A CB -0.330 18.639 19.000 -0.051 0.000 0.805 46 A HN 0.346 nan 8.150 nan 0.000 0.449 47 L N -0.264 120.903 121.223 -0.094 0.000 2.585 47 L HA 0.116 4.456 4.340 -0.000 0.000 0.226 47 L C 0.014 176.797 176.870 -0.145 0.000 1.113 47 L CA -0.378 54.400 54.840 -0.105 0.000 0.876 47 L CB 0.159 42.165 42.059 -0.088 0.000 1.072 47 L HN 0.022 nan 8.230 nan 0.000 0.468 48 V N 2.756 122.567 119.914 -0.172 0.000 2.599 48 V HA 0.036 4.156 4.120 -0.000 0.000 0.300 48 V C -0.026 175.868 176.094 -0.333 0.000 1.034 48 V CA 0.076 62.236 62.300 -0.234 0.000 1.115 48 V CB 0.322 32.003 31.823 -0.237 0.000 0.934 48 V HN 0.622 nan 8.190 nan 0.000 0.485 49 N N 2.128 120.607 118.700 -0.367 0.000 3.039 49 N HA 0.300 5.040 4.740 -0.000 0.000 0.257 49 N C -0.304 174.918 175.510 -0.480 0.000 1.497 49 N CA -0.820 51.939 53.050 -0.484 0.000 0.861 49 N CB 0.840 39.165 38.487 -0.269 0.000 1.479 49 N HN 0.359 nan 8.380 nan 0.000 0.547 50 H N -0.883 118.052 119.070 -0.225 0.000 2.537 50 H HA 0.196 4.752 4.556 -0.000 0.000 0.295 50 H C 0.338 175.625 175.328 -0.069 0.000 1.054 50 H CA 0.297 56.226 56.048 -0.199 0.000 1.156 50 H CB -1.050 28.583 29.762 -0.214 0.000 1.468 50 H HN 0.734 nan 8.280 nan 0.000 0.551 51 H N 1.769 120.760 119.070 -0.131 0.000 1.452 51 H HA -0.333 4.223 4.556 0.000 0.000 0.090 51 H C 0.796 176.054 175.328 -0.115 0.000 0.692 51 H CA 2.234 58.168 56.048 -0.190 0.000 1.901 51 H CB -1.385 28.146 29.762 -0.385 0.000 2.257 51 H HN 0.395 nan 8.280 nan 0.000 0.961 52 Y N 0.800 121.019 120.300 -0.135 0.000 2.490 52 Y HA 0.482 5.032 4.550 -0.000 0.000 0.281 52 Y C 0.989 176.869 175.900 -0.033 0.000 1.174 52 Y CA -0.136 57.880 58.100 -0.140 0.000 1.295 52 Y CB -0.294 37.990 38.460 -0.293 0.000 1.062 52 Y HN 0.196 nan 8.280 nan 0.000 0.522 53 L N 1.816 123.094 121.223 0.092 0.000 2.312 53 L HA 0.281 4.621 4.340 -0.000 0.000 0.281 53 L C 0.381 177.341 176.870 0.150 0.000 1.070 53 L CA -0.799 54.133 54.840 0.153 0.000 0.805 53 L CB 0.976 43.120 42.059 0.141 0.000 1.174 53 L HN 0.109 nan 8.230 nan 0.000 0.434 54 E N 1.423 121.699 120.200 0.128 0.000 2.409 54 E HA -0.070 4.280 4.350 -0.000 0.000 0.257 54 E C 0.583 177.269 176.600 0.143 0.000 1.150 54 E CA -0.071 56.401 56.400 0.120 0.000 0.942 54 E CB 0.872 30.624 29.700 0.086 0.000 0.979 54 E HN 0.492 nan 8.360 nan 0.000 0.447 55 E N 1.928 122.220 120.200 0.154 0.000 2.058 55 E HA -0.215 4.135 4.350 -0.000 0.000 0.194 55 E C 1.437 178.114 176.600 0.129 0.000 0.997 55 E CA 1.847 58.354 56.400 0.178 0.000 0.801 55 E CB 0.089 29.885 29.700 0.160 0.000 0.746 55 E HN 0.352 nan 8.360 nan 0.000 0.450 56 K N -0.067 120.384 120.400 0.085 0.000 2.148 56 K HA -0.132 4.187 4.320 -0.000 0.000 0.204 56 K C 2.211 178.830 176.600 0.032 0.000 1.050 56 K CA 1.408 57.727 56.287 0.053 0.000 0.942 56 K CB -0.082 32.441 32.500 0.038 0.000 0.724 56 K HN 0.251 nan 8.250 nan 0.000 0.446 57 E N 0.191 120.420 120.200 0.048 0.000 2.047 57 E HA -0.185 4.165 4.350 -0.000 0.000 0.191 57 E C 1.783 178.377 176.600 -0.009 0.000 0.987 57 E CA 1.014 57.432 56.400 0.030 0.000 0.799 57 E CB -0.173 29.564 29.700 0.061 0.000 0.752 57 E HN 0.218 nan 8.360 nan 0.000 0.449 58 F N 2.334 122.207 119.950 -0.128 0.000 2.095 58 F HA -0.275 4.251 4.527 -0.001 0.000 0.298 58 F C 2.272 177.951 175.800 -0.202 0.000 1.104 58 F CA 1.519 59.367 58.000 -0.253 0.000 1.232 58 F CB -0.041 38.569 39.000 -0.650 0.000 0.987 58 F HN -0.073 nan 8.300 nan 0.000 0.475 59 Q N 0.015 119.708 119.800 -0.179 0.000 2.096 59 Q HA -0.179 4.161 4.340 -0.000 0.000 0.204 59 Q C 2.259 178.113 176.000 -0.244 0.000 0.982 59 Q CA 2.296 57.971 55.803 -0.214 0.000 0.850 59 Q CB -1.318 27.404 28.738 -0.027 0.000 0.901 59 Q HN 0.429 nan 8.270 nan 0.000 0.422 60 T N 1.160 115.620 114.554 -0.156 0.000 2.674 60 T HA -0.094 4.256 4.350 -0.000 0.000 0.265 60 T C 2.152 176.766 174.700 -0.144 0.000 1.039 60 T CA 1.545 63.580 62.100 -0.108 0.000 1.150 60 T CB -0.296 68.541 68.868 -0.052 0.000 0.864 60 T HN 0.048 nan 8.240 nan 0.000 0.427 61 V N 1.645 121.438 119.914 -0.201 0.000 2.307 61 V HA -0.121 3.998 4.120 -0.000 0.000 0.245 61 V C 2.892 178.826 176.094 -0.267 0.000 1.045 61 V CA 1.632 63.828 62.300 -0.174 0.000 1.024 61 V CB -1.207 30.516 31.823 -0.167 0.000 0.651 61 V HN 0.527 nan 8.190 nan 0.000 0.449 62 A N -0.430 122.030 122.820 -0.600 0.000 1.933 62 A HA -0.254 4.066 4.320 -0.000 0.000 0.218 62 A C 2.319 179.693 177.584 -0.350 0.000 1.175 62 A CA 1.837 53.497 52.037 -0.628 0.000 0.628 62 A CB -0.490 17.765 19.000 -1.241 0.000 0.814 62 A HN 0.535 nan 8.150 nan 0.000 0.444 63 E N 0.347 120.384 120.200 -0.272 0.000 2.077 63 E HA -0.198 4.151 4.350 -0.000 0.000 0.193 63 E C 2.185 178.755 176.600 -0.050 0.000 0.989 63 E CA 2.129 58.459 56.400 -0.116 0.000 0.800 63 E CB -0.388 29.284 29.700 -0.046 0.000 0.746 63 E HN 0.717 nan 8.360 nan 0.000 0.452 64 T N -0.907 113.631 114.554 -0.027 0.000 2.777 64 T HA -0.083 4.267 4.350 -0.000 0.000 0.266 64 T C 2.330 177.090 174.700 0.101 0.000 1.040 64 T CA 1.122 63.246 62.100 0.041 0.000 1.141 64 T CB -0.485 68.476 68.868 0.155 0.000 0.868 64 T HN 0.130 nan 8.240 nan 0.000 0.444 65 L N 0.419 121.709 121.223 0.112 0.000 2.056 65 L HA -0.020 4.319 4.340 -0.000 0.000 0.207 65 L C 3.179 180.079 176.870 0.050 0.000 1.078 65 L CA 1.456 56.383 54.840 0.145 0.000 0.749 65 L CB -0.553 41.545 42.059 0.065 0.000 0.901 65 L HN 0.297 nan 8.230 nan 0.000 0.433 66 Q N 0.226 120.007 119.800 -0.032 0.000 2.079 66 Q HA -0.229 4.110 4.340 -0.000 0.000 0.200 66 Q C 2.258 178.247 176.000 -0.018 0.000 0.974 66 Q CA 1.634 57.404 55.803 -0.055 0.000 0.840 66 Q CB -0.084 28.569 28.738 -0.141 0.000 0.898 66 Q HN 0.246 nan 8.270 nan 0.000 0.430 67 R N -0.388 120.108 120.500 -0.005 0.000 2.073 67 R HA -0.115 4.225 4.340 -0.000 0.000 0.234 67 R C 1.683 177.959 176.300 -0.040 0.000 1.134 67 R CA 1.700 57.807 56.100 0.012 0.000 0.952 67 R CB -0.227 30.070 30.300 -0.005 0.000 0.850 67 R HN 0.304 nan 8.270 nan 0.000 0.433 68 N N 0.881 119.539 118.700 -0.069 0.000 2.188 68 N HA -0.162 4.578 4.740 -0.000 0.000 0.184 68 N C 1.731 177.231 175.510 -0.017 0.000 1.018 68 N CA 0.960 53.940 53.050 -0.117 0.000 0.858 68 N CB -0.256 38.165 38.487 -0.111 0.000 0.989 68 N HN 0.195 nan 8.380 nan 0.000 0.426 69 L N 1.407 122.645 121.223 0.024 0.000 1.994 69 L HA -0.067 4.273 4.340 -0.000 0.000 0.208 69 L C 2.155 179.024 176.870 -0.002 0.000 1.071 69 L CA 1.769 56.614 54.840 0.009 0.000 0.745 69 L CB -1.004 41.065 42.059 0.016 0.000 0.892 69 L HN 0.108 nan 8.230 nan 0.000 0.431 70 A N -1.721 121.111 122.820 0.019 0.000 1.933 70 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 70 A C 2.252 179.835 177.584 -0.001 0.000 1.175 70 A CA 2.261 54.319 52.037 0.035 0.000 0.628 70 A CB -1.214 17.845 19.000 0.099 0.000 0.814 70 A HN 0.551 nan 8.150 nan 0.000 0.444 71 T N -0.235 114.300 114.554 -0.032 0.000 2.746 71 T HA -0.110 4.240 4.350 -0.000 0.000 0.267 71 T C 2.024 176.692 174.700 -0.053 0.000 1.039 71 T CA 1.946 64.004 62.100 -0.068 0.000 1.142 71 T CB -0.500 68.291 68.868 -0.128 0.000 0.866 71 T HN 0.577 nan 8.240 nan 0.000 0.444 72 T N 2.210 116.743 114.554 -0.035 0.000 2.737 72 T HA 0.056 4.406 4.350 -0.000 0.000 0.265 72 T C 2.003 176.710 174.700 0.011 0.000 1.038 72 T CA 0.870 62.962 62.100 -0.014 0.000 1.144 72 T CB -0.396 68.441 68.868 -0.052 0.000 0.866 72 T HN 0.315 nan 8.240 nan 0.000 0.434 73 I N 1.301 121.871 120.570 -0.001 0.000 2.226 73 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 73 I C 2.646 178.823 176.117 0.100 0.000 1.100 73 I CA 0.983 62.322 61.300 0.065 0.000 1.374 73 I CB -0.400 37.624 38.000 0.040 0.000 1.057 73 I HN 0.187 nan 8.210 nan 0.000 0.413 74 S N 0.843 116.550 115.700 0.012 0.000 2.382 74 S HA -0.104 4.366 4.470 -0.000 0.000 0.228 74 S C 1.991 176.519 174.600 -0.120 0.000 1.027 74 S CA 1.153 59.322 58.200 -0.053 0.000 0.991 74 S CB -0.294 62.860 63.200 -0.077 0.000 0.823 74 S HN 0.349 nan 8.310 nan 0.000 0.469 75 L N -0.022 121.144 121.223 -0.095 0.000 2.093 75 L HA -0.104 4.236 4.340 -0.000 0.000 0.208 75 L C 2.365 179.223 176.870 -0.021 0.000 1.085 75 L CA 1.367 56.094 54.840 -0.188 0.000 0.755 75 L CB -0.562 41.435 42.059 -0.103 0.000 0.904 75 L HN 0.357 nan 8.230 nan 0.000 0.435 76 Y N 0.928 121.257 120.300 0.048 0.000 2.128 76 Y HA -0.282 4.268 4.550 -0.000 0.000 0.284 76 Y C 2.239 178.138 175.900 -0.002 0.000 1.154 76 Y CA 1.644 59.820 58.100 0.127 0.000 1.149 76 Y CB -0.435 38.134 38.460 0.182 0.000 0.976 76 Y HN 0.000 nan 8.280 nan 0.000 0.505 77 L N 0.328 121.322 121.223 -0.381 0.000 2.083 77 L HA -0.197 4.143 4.340 -0.000 0.000 0.209 77 L C 2.664 179.257 176.870 -0.462 0.000 1.083 77 L CA 1.969 56.515 54.840 -0.490 0.000 0.752 77 L CB -0.583 41.352 42.059 -0.208 0.000 0.899 77 L HN 0.193 nan 8.230 nan 0.000 0.433 78 K N -0.035 120.104 120.400 -0.434 0.000 2.031 78 K HA -0.148 4.172 4.320 -0.000 0.000 0.205 78 K C 2.153 178.364 176.600 -0.648 0.000 1.049 78 K CA 1.276 57.206 56.287 -0.595 0.000 0.939 78 K CB -0.110 32.017 32.500 -0.622 0.000 0.717 78 K HN -0.029 nan 8.250 nan 0.000 0.438 79 F N 1.951 121.616 119.950 -0.475 0.000 2.126 79 F HA -0.170 4.356 4.527 -0.000 0.000 0.299 79 F C 2.288 177.754 175.800 -0.557 0.000 1.096 79 F CA 1.197 58.904 58.000 -0.489 0.000 1.255 79 F CB -0.257 38.594 39.000 -0.249 0.000 0.997 79 F HN -0.033 nan 8.300 nan 0.000 0.479 80 K N 0.379 120.454 120.400 -0.541 0.000 2.026 80 K HA -0.186 4.134 4.320 -0.000 0.000 0.208 80 K C 2.120 178.092 176.600 -1.047 0.000 1.048 80 K CA 1.233 56.880 56.287 -1.068 0.000 0.929 80 K CB -0.603 30.987 32.500 -1.517 0.000 0.713 80 K HN 0.093 nan 8.250 nan 0.000 0.439 81 K N 0.392 120.427 120.400 -0.608 0.000 2.063 81 K HA -0.160 4.159 4.320 -0.000 0.000 0.208 81 K C 2.077 178.720 176.600 0.071 0.000 1.048 81 K CA 1.443 57.646 56.287 -0.140 0.000 0.928 81 K CB -0.401 31.993 32.500 -0.177 0.000 0.713 81 K HN 0.056 nan 8.250 nan 0.000 0.442 82 Y N -0.041 120.175 120.300 -0.139 0.000 2.242 82 Y HA -0.087 4.462 4.550 -0.000 0.000 0.291 82 Y C 2.436 178.463 175.900 0.212 0.000 1.137 82 Y CA 1.367 59.451 58.100 -0.027 0.000 1.181 82 Y CB -1.210 37.085 38.460 -0.274 0.000 0.989 82 Y HN 0.434 nan 8.280 nan 0.000 0.527 83 H N -1.157 118.019 119.070 0.177 0.000 2.352 83 H HA -0.215 4.341 4.556 -0.000 0.000 0.299 83 H C 1.672 177.195 175.328 0.324 0.000 1.097 83 H CA 2.419 58.581 56.048 0.190 0.000 1.311 83 H CB -0.303 29.318 29.762 -0.236 0.000 1.377 83 H HN 0.144 nan 8.280 nan 0.000 0.504 84 W N 0.464 121.963 121.300 0.331 0.000 2.476 84 W HA 0.007 4.667 4.660 -0.000 0.000 0.281 84 W C 1.253 177.911 176.519 0.231 0.000 1.230 84 W CA 0.672 58.160 57.345 0.238 0.000 1.287 84 W CB -0.313 29.266 29.460 0.198 0.000 1.108 84 W HN 0.361 nan 8.180 nan 0.000 0.567 85 D N -0.404 120.268 120.400 0.455 0.000 2.366 85 D HA 0.026 4.666 4.640 -0.000 0.000 0.205 85 D C 0.661 177.139 176.300 0.297 0.000 1.022 85 D CA -0.011 54.193 54.000 0.341 0.000 0.868 85 D CB 0.084 41.073 40.800 0.315 0.000 0.953 85 D HN -0.091 nan 8.370 nan 0.000 0.514 86 I N 1.498 122.263 120.570 0.325 0.000 2.775 86 I HA -0.021 4.148 4.170 -0.000 0.000 0.290 86 I C 0.230 176.560 176.117 0.356 0.000 1.203 86 I CA 0.421 61.888 61.300 0.278 0.000 1.433 86 I CB 0.190 38.325 38.000 0.226 0.000 1.354 86 I HN -0.179 nan 8.210 nan 0.000 0.579 87 R N 4.075 124.728 120.500 0.255 0.000 2.869 87 R HA 0.809 5.149 4.340 -0.000 0.000 0.263 87 R C -0.162 176.234 176.300 0.160 0.000 1.066 87 R CA -0.614 55.612 56.100 0.209 0.000 0.960 87 R CB 1.560 31.917 30.300 0.094 0.000 1.221 87 R HN 1.014 nan 8.270 nan 0.000 0.474 88 G N 0.543 109.389 108.800 0.077 0.000 2.660 88 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.247 88 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.247 88 G C 0.187 175.066 174.900 -0.036 0.000 1.328 88 G CA 0.027 45.134 45.100 0.012 0.000 0.884 88 G HN 0.743 nan 8.290 nan 0.000 0.531 89 R N -0.775 119.588 120.500 -0.229 0.000 2.280 89 R HA 0.179 4.519 4.340 -0.000 0.000 0.207 89 R C 1.291 177.296 176.300 -0.491 0.000 1.043 89 R CA 1.729 57.597 56.100 -0.387 0.000 1.006 89 R CB -0.182 29.797 30.300 -0.535 0.000 0.885 89 R HN 0.372 nan 8.270 nan 0.000 0.467 90 F N -0.046 119.936 119.950 0.053 0.000 2.660 90 F HA 0.211 4.738 4.527 -0.000 0.000 0.302 90 F C 1.399 177.211 175.800 0.019 0.000 1.103 90 F CA -1.308 56.703 58.000 0.018 0.000 1.340 90 F CB -0.318 38.674 39.000 -0.013 0.000 1.048 90 F HN -0.097 nan 8.300 nan 0.000 0.551 91 F N 1.537 121.500 119.950 0.023 0.000 2.065 91 F HA -0.262 4.265 4.527 -0.000 0.000 0.298 91 F C 2.417 178.218 175.800 0.002 0.000 1.112 91 F CA 1.868 59.869 58.000 0.002 0.000 1.212 91 F CB 0.002 38.967 39.000 -0.059 0.000 0.975 91 F HN -0.202 nan 8.300 nan 0.000 0.476 92 R N 0.744 121.317 120.500 0.122 0.000 2.092 92 R HA -0.124 4.216 4.340 -0.000 0.000 0.231 92 R C 1.795 178.035 176.300 -0.100 0.000 1.119 92 R CA 1.755 57.858 56.100 0.005 0.000 0.970 92 R CB -1.283 29.077 30.300 0.099 0.000 0.864 92 R HN 0.412 nan 8.270 nan 0.000 0.440 93 D N 0.677 121.049 120.400 -0.048 0.000 2.104 93 D HA -0.145 4.495 4.640 -0.000 0.000 0.194 93 D C 1.974 178.113 176.300 -0.268 0.000 0.994 93 D CA 1.195 55.138 54.000 -0.095 0.000 0.830 93 D CB -0.086 40.722 40.800 0.015 0.000 0.959 93 D HN 0.128 nan 8.370 nan 0.000 0.452 94 L N -0.951 120.068 121.223 -0.341 0.000 2.168 94 L HA -0.007 4.333 4.340 -0.000 0.000 0.203 94 L C 2.297 178.658 176.870 -0.849 0.000 1.078 94 L CA 0.574 54.987 54.840 -0.713 0.000 0.780 94 L CB -0.361 41.355 42.059 -0.573 0.000 0.939 94 L HN 0.116 nan 8.230 nan 0.000 0.451 95 H N 0.476 119.128 119.070 -0.696 0.000 2.289 95 H HA -0.221 4.335 4.556 -0.000 0.000 0.296 95 H C 2.045 177.226 175.328 -0.245 0.000 1.091 95 H CA 2.098 57.814 56.048 -0.554 0.000 1.274 95 H CB 0.074 29.148 29.762 -1.147 0.000 1.364 95 H HN 0.024 nan 8.280 nan 0.000 0.490 96 L N 0.002 121.068 121.223 -0.262 0.000 2.072 96 L HA 0.021 4.361 4.340 -0.000 0.000 0.205 96 L C 2.763 179.384 176.870 -0.414 0.000 1.079 96 L CA 1.543 56.238 54.840 -0.241 0.000 0.752 96 L CB -1.079 40.889 42.059 -0.153 0.000 0.906 96 L HN 0.457 nan 8.230 nan 0.000 0.436 97 A N -1.227 121.249 122.820 -0.572 0.000 1.908 97 A HA -0.249 4.071 4.320 -0.000 0.000 0.218 97 A C 2.157 179.026 177.584 -1.192 0.000 1.181 97 A CA 1.646 53.115 52.037 -0.947 0.000 0.627 97 A CB -0.936 17.529 19.000 -0.891 0.000 0.818 97 A HN 0.401 nan 8.150 nan 0.000 0.445 98 Y N 0.422 120.319 120.300 -0.673 0.000 2.224 98 Y HA -0.164 4.386 4.550 -0.000 0.000 0.289 98 Y C 2.184 177.700 175.900 -0.640 0.000 1.146 98 Y CA 0.950 58.710 58.100 -0.568 0.000 1.182 98 Y CB -0.874 37.493 38.460 -0.154 0.000 0.983 98 Y HN 0.315 nan 8.280 nan 0.000 0.524 99 D N -0.186 119.962 120.400 -0.420 0.000 2.178 99 D HA -0.113 4.527 4.640 -0.000 0.000 0.202 99 D C 1.920 178.024 176.300 -0.327 0.000 0.974 99 D CA 1.055 54.809 54.000 -0.411 0.000 0.841 99 D CB -0.106 40.469 40.800 -0.374 0.000 0.953 99 D HN 0.458 nan 8.370 nan 0.000 0.478 100 E N -0.593 119.363 120.200 -0.407 0.000 2.106 100 E HA -0.131 4.219 4.350 -0.000 0.000 0.192 100 E C 1.788 178.299 176.600 -0.149 0.000 0.984 100 E CA 0.556 56.783 56.400 -0.289 0.000 0.806 100 E CB -0.060 29.427 29.700 -0.354 0.000 0.750 100 E HN 0.265 nan 8.360 nan 0.000 0.458 101 F N 0.599 120.361 119.950 -0.314 0.000 2.206 101 F HA -0.056 4.471 4.527 0.000 0.000 0.298 101 F C 2.116 177.713 175.800 -0.339 0.000 1.090 101 F CA 0.444 58.201 58.000 -0.405 0.000 1.323 101 F CB -0.703 37.796 39.000 -0.835 0.000 1.028 101 F HN -0.009 nan 8.300 nan 0.000 0.492 102 I N 0.096 120.561 120.570 -0.175 0.000 2.226 102 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 102 I C 2.602 178.773 176.117 0.090 0.000 1.100 102 I CA 1.337 62.659 61.300 0.038 0.000 1.374 102 I CB -0.693 37.329 38.000 0.038 0.000 1.057 102 I HN 0.073 nan 8.210 nan 0.000 0.413 103 A N 0.117 122.936 122.820 -0.001 0.000 1.972 103 A HA -0.198 4.121 4.320 -0.000 0.000 0.219 103 A C 2.228 179.857 177.584 0.075 0.000 1.169 103 A CA 1.484 53.531 52.037 0.017 0.000 0.635 103 A CB -0.426 18.553 19.000 -0.034 0.000 0.810 103 A HN 0.401 nan 8.150 nan 0.000 0.446 104 E N -0.130 120.118 120.200 0.081 0.000 2.107 104 E HA -0.143 4.206 4.350 -0.000 0.000 0.191 104 E C 1.986 178.646 176.600 0.100 0.000 0.982 104 E CA 1.589 58.046 56.400 0.095 0.000 0.809 104 E CB -0.294 29.471 29.700 0.108 0.000 0.756 104 E HN 0.935 nan 8.360 nan 0.000 0.459 105 I N -2.796 117.844 120.570 0.117 0.000 3.228 105 I HA 0.051 4.221 4.170 -0.000 0.000 0.279 105 I C 2.237 178.384 176.117 0.051 0.000 1.221 105 I CA 0.147 61.494 61.300 0.078 0.000 1.458 105 I CB -0.251 37.827 38.000 0.129 0.000 1.105 105 I HN -0.182 nan 8.210 nan 0.000 0.445 106 F N 3.497 123.437 119.950 -0.017 0.000 2.126 106 F HA -0.012 4.515 4.527 -0.000 0.000 0.299 106 F C -0.532 175.225 175.800 -0.072 0.000 1.096 106 F CA 1.960 59.923 58.000 -0.061 0.000 1.255 106 F CB -1.260 37.686 39.000 -0.090 0.000 0.997 106 F HN 0.084 nan 8.300 nan 0.000 0.479 107 P HA -0.165 nan 4.420 nan 0.000 0.221 107 P C 1.662 178.914 177.300 -0.080 0.000 1.145 107 P CA 1.915 65.032 63.100 0.029 0.000 0.795 107 P CB -0.355 31.397 31.700 0.087 0.000 0.775 108 S N -1.817 113.781 115.700 -0.171 0.000 2.555 108 S HA -0.043 4.427 4.470 -0.000 0.000 0.230 108 S C 1.777 176.219 174.600 -0.263 0.000 0.978 108 S CA 0.405 58.417 58.200 -0.312 0.000 0.934 108 S CB -1.348 61.326 63.200 -0.876 0.000 0.766 108 S HN 0.068 nan 8.310 nan 0.000 0.533 109 I N 1.979 122.362 120.570 -0.311 0.000 2.133 109 I HA -0.154 4.016 4.170 -0.000 0.000 0.238 109 I C 2.604 178.613 176.117 -0.181 0.000 1.074 109 I CA 1.953 63.074 61.300 -0.299 0.000 1.342 109 I CB -0.520 37.161 38.000 -0.532 0.000 1.053 109 I HN 0.301 nan 8.210 nan 0.000 0.404 110 D N 0.586 120.881 120.400 -0.174 0.000 2.144 110 D HA -0.190 4.450 4.640 -0.000 0.000 0.199 110 D C 2.076 178.362 176.300 -0.023 0.000 0.984 110 D CA 1.272 55.225 54.000 -0.078 0.000 0.834 110 D CB 0.121 40.891 40.800 -0.051 0.000 0.955 110 D HN 0.302 nan 8.370 nan 0.000 0.465 111 E N -0.329 119.871 120.200 -0.002 0.000 2.047 111 E HA -0.197 4.153 4.350 -0.000 0.000 0.191 111 E C 2.271 178.925 176.600 0.090 0.000 0.987 111 E CA 0.832 57.273 56.400 0.068 0.000 0.799 111 E CB -0.044 29.747 29.700 0.151 0.000 0.752 111 E HN 0.440 nan 8.360 nan 0.000 0.449 112 Q N 0.210 120.063 119.800 0.088 0.000 2.079 112 Q HA -0.094 4.246 4.340 -0.000 0.000 0.200 112 Q C 2.247 178.290 176.000 0.070 0.000 0.974 112 Q CA 1.158 57.039 55.803 0.131 0.000 0.840 112 Q CB -0.126 28.704 28.738 0.153 0.000 0.898 112 Q HN 0.224 nan 8.270 nan 0.000 0.430 113 A N 1.424 124.260 122.820 0.027 0.000 1.883 113 A HA -0.251 4.069 4.320 -0.000 0.000 0.217 113 A C 1.793 179.391 177.584 0.024 0.000 1.186 113 A CA 1.686 53.733 52.037 0.017 0.000 0.624 113 A CB -0.422 18.573 19.000 -0.007 0.000 0.822 113 A HN 0.334 nan 8.150 nan 0.000 0.444 114 E N -1.297 118.916 120.200 0.023 0.000 2.216 114 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 114 E C 2.195 178.814 176.600 0.031 0.000 0.988 114 E CA 0.718 57.131 56.400 0.023 0.000 0.834 114 E CB -0.046 29.664 29.700 0.018 0.000 0.772 114 E HN 0.458 nan 8.360 nan 0.000 0.479 115 R N 1.245 121.768 120.500 0.039 0.000 2.081 115 R HA -0.141 4.199 4.340 -0.000 0.000 0.235 115 R C 2.113 178.440 176.300 0.045 0.000 1.131 115 R CA 0.929 57.050 56.100 0.034 0.000 0.960 115 R CB -0.648 29.664 30.300 0.021 0.000 0.856 115 R HN 0.174 nan 8.270 nan 0.000 0.436 116 L N -0.149 121.104 121.223 0.049 0.000 2.017 116 L HA -0.092 4.248 4.340 -0.000 0.000 0.208 116 L C 1.999 178.931 176.870 0.103 0.000 1.073 116 L CA 1.646 56.530 54.840 0.073 0.000 0.745 116 L CB -0.605 41.480 42.059 0.043 0.000 0.894 116 L HN 0.081 nan 8.230 nan 0.000 0.432 117 V N 0.205 120.154 119.914 0.058 0.000 2.343 117 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 117 V C 2.788 178.896 176.094 0.023 0.000 1.051 117 V CA 1.593 63.915 62.300 0.037 0.000 1.036 117 V CB -1.442 30.389 31.823 0.013 0.000 0.654 117 V HN 0.613 nan 8.190 nan 0.000 0.451 118 A N -0.651 122.183 122.820 0.023 0.000 2.070 118 A HA -0.047 4.273 4.320 -0.000 0.000 0.220 118 A C 1.972 179.562 177.584 0.010 0.000 1.159 118 A CA 1.305 53.341 52.037 -0.001 0.000 0.656 118 A CB -0.410 18.598 19.000 0.013 0.000 0.800 118 A HN 0.550 nan 8.150 nan 0.000 0.453 119 L N -1.348 119.925 121.223 0.084 0.000 2.653 119 L HA 0.282 4.621 4.340 -0.000 0.000 0.231 119 L C 1.353 178.333 176.870 0.183 0.000 1.153 119 L CA 0.436 55.373 54.840 0.162 0.000 0.933 119 L CB 0.037 42.261 42.059 0.275 0.000 1.175 119 L HN 0.532 nan 8.230 nan 0.000 0.473 120 G N 0.059 108.887 108.800 0.047 0.000 2.132 120 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.228 120 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.228 120 G C 0.347 175.208 174.900 -0.065 0.000 1.000 120 G CA -0.156 44.874 45.100 -0.117 0.000 0.693 120 G HN 0.503 nan 8.290 nan 0.000 0.515 121 G N -1.028 107.867 108.800 0.159 0.000 2.521 121 G HA2 0.738 4.698 3.960 -0.000 0.000 0.323 121 G HA3 0.738 4.698 3.960 -0.000 0.000 0.323 121 G C -0.195 174.757 174.900 0.087 0.000 1.211 121 G CA 0.362 45.600 45.100 0.231 0.000 0.979 121 G HN 1.319 nan 8.290 nan 0.000 0.490 122 S N 0.897 116.638 115.700 0.068 0.000 2.707 122 S HA 0.620 5.090 4.470 -0.000 0.000 0.303 122 S C -2.769 171.847 174.600 0.027 0.000 1.132 122 S CA -1.287 56.934 58.200 0.035 0.000 1.046 122 S CB 2.055 65.269 63.200 0.025 0.000 1.004 122 S HN 0.420 nan 8.310 nan 0.000 0.483 123 P HA 0.276 nan 4.420 nan 0.000 0.279 123 P C -0.479 176.837 177.300 0.027 0.000 1.239 123 P CA -0.481 62.628 63.100 0.016 0.000 0.789 123 P CB 0.694 32.402 31.700 0.014 0.000 0.933 124 L N 1.962 123.205 121.223 0.034 0.000 2.456 124 L HA 0.483 4.823 4.340 -0.000 0.000 0.257 124 L C 1.416 178.320 176.870 0.056 0.000 1.162 124 L CA -0.101 54.777 54.840 0.064 0.000 0.808 124 L CB 0.478 42.603 42.059 0.110 0.000 1.136 124 L HN 0.479 nan 8.230 nan 0.000 0.466 125 A N 0.579 123.437 122.820 0.063 0.000 2.414 125 A HA 0.478 4.798 4.320 -0.000 0.000 0.165 125 A C 0.540 178.161 177.584 0.060 0.000 1.718 125 A CA 0.484 52.553 52.037 0.053 0.000 1.268 125 A CB -0.085 18.939 19.000 0.040 0.000 1.547 125 A HN 0.649 nan 8.150 nan 0.000 0.462 126 A N 1.142 124.001 122.820 0.064 0.000 2.445 126 A HA 0.546 4.865 4.320 -0.000 0.000 0.242 126 A C -1.054 176.563 177.584 0.054 0.000 1.075 126 A CA -0.645 51.426 52.037 0.057 0.000 0.777 126 A CB -0.099 18.933 19.000 0.054 0.000 1.013 126 A HN 0.095 nan 8.150 nan 0.000 0.493 127 P HA -0.280 nan 4.420 nan 0.000 0.217 127 P C 1.635 178.947 177.300 0.019 0.000 1.158 127 P CA 2.769 65.888 63.100 0.032 0.000 0.887 127 P CB 0.111 31.828 31.700 0.028 0.000 0.792 128 A N -0.636 122.194 122.820 0.017 0.000 1.972 128 A HA -0.206 4.114 4.320 -0.000 0.000 0.219 128 A C 1.941 179.520 177.584 -0.008 0.000 1.169 128 A CA 1.990 54.025 52.037 -0.003 0.000 0.635 128 A CB -1.173 17.827 19.000 0.000 0.000 0.810 128 A HN 0.128 nan 8.150 nan 0.000 0.446 129 D N 0.079 120.508 120.400 0.048 0.000 2.162 129 D HA -0.040 4.600 4.640 -0.000 0.000 0.203 129 D C 2.010 178.388 176.300 0.130 0.000 0.967 129 D CA 0.773 54.848 54.000 0.125 0.000 0.840 129 D CB -0.328 40.594 40.800 0.204 0.000 0.972 129 D HN 0.452 nan 8.370 nan 0.000 0.482 130 L N 1.046 122.317 121.223 0.079 0.000 2.012 130 L HA -0.196 4.144 4.340 -0.000 0.000 0.210 130 L C 2.621 179.492 176.870 0.002 0.000 1.073 130 L CA 1.421 56.294 54.840 0.054 0.000 0.748 130 L CB -0.581 41.499 42.059 0.036 0.000 0.891 130 L HN -0.018 nan 8.230 nan 0.000 0.431 131 A N 0.012 122.813 122.820 -0.032 0.000 1.933 131 A HA -0.242 4.077 4.320 -0.000 0.000 0.218 131 A C 2.450 179.953 177.584 -0.135 0.000 1.175 131 A CA 1.865 53.859 52.037 -0.072 0.000 0.628 131 A CB -0.582 18.378 19.000 -0.067 0.000 0.814 131 A HN 0.384 nan 8.150 nan 0.000 0.444 132 R N -2.145 118.224 120.500 -0.218 0.000 2.075 132 R HA -0.129 4.211 4.340 -0.000 0.000 0.232 132 R C 1.460 177.448 176.300 -0.519 0.000 1.126 132 R CA 1.847 57.675 56.100 -0.454 0.000 0.963 132 R CB -0.280 29.591 30.300 -0.715 0.000 0.858 132 R HN 0.555 nan 8.270 nan 0.000 0.435 133 Y N -0.416 119.840 120.300 -0.074 0.000 2.458 133 Y HA 0.274 4.823 4.550 -0.000 0.000 0.254 133 Y C 0.884 176.743 175.900 -0.069 0.000 1.120 133 Y CA -0.031 58.023 58.100 -0.077 0.000 1.282 133 Y CB 0.294 38.720 38.460 -0.056 0.000 1.109 133 Y HN -0.041 nan 8.280 nan 0.000 0.526 134 S N 0.325 116.047 115.700 0.037 0.000 2.564 134 S HA 0.023 4.493 4.470 -0.000 0.000 0.278 134 S C 1.524 176.094 174.600 -0.050 0.000 1.333 134 S CA 0.351 58.543 58.200 -0.013 0.000 1.048 134 S CB 0.667 63.846 63.200 -0.036 0.000 0.900 134 S HN 0.477 nan 8.310 nan 0.000 0.505 135 T N 2.548 117.059 114.554 -0.072 0.000 3.129 135 T HA 0.221 4.571 4.350 -0.000 0.000 0.251 135 T C 0.111 174.754 174.700 -0.094 0.000 1.117 135 T CA -0.021 62.028 62.100 -0.085 0.000 1.034 135 T CB -0.176 68.631 68.868 -0.102 0.000 0.968 135 T HN 0.287 nan 8.240 nan 0.000 0.526 136 V N 2.569 122.421 119.914 -0.103 0.000 2.495 136 V HA 0.462 4.582 4.120 -0.000 0.000 0.298 136 V C -0.597 175.425 176.094 -0.121 0.000 1.031 136 V CA -1.046 61.179 62.300 -0.124 0.000 0.871 136 V CB 1.910 33.639 31.823 -0.158 0.000 0.988 136 V HN 0.358 nan 8.190 nan 0.000 0.432 137 Q N 2.989 122.716 119.800 -0.122 0.000 2.241 137 Q HA 0.520 4.860 4.340 -0.000 0.000 0.254 137 Q C -0.723 175.184 176.000 -0.155 0.000 0.917 137 Q CA -0.528 55.206 55.803 -0.114 0.000 0.919 137 Q CB 2.495 31.182 28.738 -0.085 0.000 1.237 137 Q HN 0.538 nan 8.270 nan 0.000 0.434 138 V N 4.155 123.978 119.914 -0.151 0.000 2.498 138 V HA 0.231 4.351 4.120 -0.000 0.000 0.279 138 V C -1.975 174.025 176.094 -0.156 0.000 1.048 138 V CA -1.576 60.604 62.300 -0.201 0.000 0.967 138 V CB 0.827 32.550 31.823 -0.166 0.000 0.988 138 V HN 0.638 nan 8.190 nan 0.000 0.473 139 P HA 0.207 nan 4.420 nan 0.000 0.268 139 P C 0.051 177.330 177.300 -0.035 0.000 1.205 139 P CA -0.068 62.981 63.100 -0.084 0.000 0.771 139 P CB 0.557 32.226 31.700 -0.053 0.000 0.858 140 Q N 0.105 119.904 119.800 -0.002 0.000 2.384 140 Q HA 0.066 4.406 4.340 -0.000 0.000 0.207 140 Q C 0.297 176.320 176.000 0.039 0.000 0.904 140 Q CA 0.347 56.159 55.803 0.015 0.000 0.933 140 Q CB 0.502 29.244 28.738 0.007 0.000 1.077 140 Q HN 0.521 nan 8.270 nan 0.000 0.522 141 E N 0.747 120.980 120.200 0.054 0.000 2.232 141 E HA 0.235 4.585 4.350 -0.000 0.000 0.265 141 E C -0.595 176.070 176.600 0.108 0.000 1.001 141 E CA -0.296 56.146 56.400 0.071 0.000 0.870 141 E CB 1.437 31.176 29.700 0.065 0.000 1.175 141 E HN -0.157 nan 8.360 nan 0.000 0.407 142 T N 1.027 115.643 114.554 0.103 0.000 2.723 142 T HA 0.261 4.611 4.350 -0.000 0.000 0.297 142 T C -0.110 174.665 174.700 0.125 0.000 0.925 142 T CA -0.361 61.816 62.100 0.128 0.000 1.030 142 T CB 0.149 69.079 68.868 0.103 0.000 0.905 142 T HN 0.046 nan 8.240 nan 0.000 0.502 143 V N 6.330 126.341 119.914 0.161 0.000 2.294 143 V HA 0.254 4.374 4.120 -0.000 0.000 0.272 143 V C 1.235 177.367 176.094 0.064 0.000 1.027 143 V CA -0.692 61.665 62.300 0.094 0.000 0.823 143 V CB 0.908 32.776 31.823 0.075 0.000 1.030 143 V HN 0.726 nan 8.190 nan 0.000 0.457 144 R N 1.561 122.099 120.500 0.064 0.000 2.200 144 R HA 0.062 4.402 4.340 -0.000 0.000 0.208 144 R C 0.483 176.818 176.300 0.059 0.000 1.033 144 R CA 0.181 56.328 56.100 0.078 0.000 1.000 144 R CB -0.085 30.259 30.300 0.073 0.000 0.906 144 R HN 0.736 nan 8.270 nan 0.000 0.462 145 D N 0.289 120.703 120.400 0.024 0.000 2.312 145 D HA 0.229 4.869 4.640 -0.000 0.000 0.252 145 D C 0.983 177.284 176.300 0.003 0.000 1.150 145 D CA 0.120 54.137 54.000 0.028 0.000 0.870 145 D CB 1.411 42.221 40.800 0.016 0.000 1.153 145 D HN 0.064 nan 8.370 nan 0.000 0.457 146 A N 4.918 127.775 122.820 0.062 0.000 1.883 146 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 146 A C 2.104 179.672 177.584 -0.026 0.000 1.186 146 A CA 1.636 53.698 52.037 0.042 0.000 0.624 146 A CB -0.472 18.600 19.000 0.121 0.000 0.822 146 A HN 0.734 nan 8.150 nan 0.000 0.444 147 R N -0.923 119.563 120.500 -0.023 0.000 2.081 147 R HA -0.123 4.216 4.340 -0.000 0.000 0.235 147 R C 2.123 178.398 176.300 -0.042 0.000 1.131 147 R CA 2.063 58.139 56.100 -0.040 0.000 0.960 147 R CB -0.654 29.632 30.300 -0.024 0.000 0.856 147 R HN 0.486 nan 8.270 nan 0.000 0.436 148 T N 1.028 115.553 114.554 -0.048 0.000 2.746 148 T HA -0.166 4.184 4.350 -0.000 0.000 0.267 148 T C 1.760 176.384 174.700 -0.127 0.000 1.039 148 T CA 1.560 63.623 62.100 -0.061 0.000 1.142 148 T CB -0.145 68.692 68.868 -0.052 0.000 0.866 148 T HN 0.427 nan 8.240 nan 0.000 0.444 149 Q N 0.175 119.820 119.800 -0.259 0.000 2.050 149 Q HA -0.073 4.267 4.340 -0.000 0.000 0.202 149 Q C 2.627 178.553 176.000 -0.123 0.000 0.980 149 Q CA 1.253 56.744 55.803 -0.520 0.000 0.840 149 Q CB -0.416 27.933 28.738 -0.648 0.000 0.898 149 Q HN 0.358 nan 8.270 nan 0.000 0.424 150 V N 0.988 120.892 119.914 -0.016 0.000 2.358 150 V HA -0.244 3.876 4.120 -0.000 0.000 0.246 150 V C 2.294 178.414 176.094 0.044 0.000 1.047 150 V CA 1.752 64.095 62.300 0.072 0.000 1.035 150 V CB -0.982 30.867 31.823 0.043 0.000 0.658 150 V HN 0.381 nan 8.190 nan 0.000 0.452 151 A N 0.075 122.900 122.820 0.009 0.000 1.933 151 A HA -0.299 4.020 4.320 -0.000 0.000 0.218 151 A C 2.049 179.645 177.584 0.020 0.000 1.175 151 A CA 2.162 54.205 52.037 0.011 0.000 0.628 151 A CB -0.672 18.327 19.000 -0.000 0.000 0.814 151 A HN 0.584 nan 8.150 nan 0.000 0.444 152 D N -0.080 120.340 120.400 0.033 0.000 2.097 152 D HA -0.118 4.521 4.640 -0.000 0.000 0.195 152 D C 1.827 178.149 176.300 0.037 0.000 0.989 152 D CA 1.320 55.352 54.000 0.053 0.000 0.827 152 D CB -0.235 40.641 40.800 0.126 0.000 0.966 152 D HN 0.421 nan 8.370 nan 0.000 0.456 153 L N -0.432 120.829 121.223 0.064 0.000 2.056 153 L HA -0.114 4.226 4.340 -0.000 0.000 0.207 153 L C 2.628 179.501 176.870 0.005 0.000 1.078 153 L CA 0.472 55.319 54.840 0.011 0.000 0.749 153 L CB -0.296 41.809 42.059 0.078 0.000 0.901 153 L HN 0.004 nan 8.230 nan 0.000 0.433 154 V N -0.314 119.618 119.914 0.029 0.000 2.343 154 V HA -0.338 3.781 4.120 -0.000 0.000 0.247 154 V C 2.484 178.580 176.094 0.004 0.000 1.051 154 V CA 1.941 64.253 62.300 0.019 0.000 1.036 154 V CB -0.511 31.327 31.823 0.025 0.000 0.654 154 V HN 0.533 nan 8.190 nan 0.000 0.451 155 Q N -0.241 119.558 119.800 -0.001 0.000 2.061 155 Q HA -0.269 4.071 4.340 -0.000 0.000 0.204 155 Q C 1.992 177.975 176.000 -0.029 0.000 0.984 155 Q CA 2.178 57.974 55.803 -0.012 0.000 0.846 155 Q CB -0.142 28.589 28.738 -0.011 0.000 0.902 155 Q HN 0.622 nan 8.270 nan 0.000 0.421 156 D N 0.334 120.707 120.400 -0.045 0.000 2.104 156 D HA -0.165 4.475 4.640 -0.000 0.000 0.194 156 D C 1.965 178.228 176.300 -0.062 0.000 0.994 156 D CA 1.173 55.128 54.000 -0.074 0.000 0.830 156 D CB -0.182 40.544 40.800 -0.123 0.000 0.959 156 D HN 0.321 nan 8.370 nan 0.000 0.452 157 L N 0.477 121.676 121.223 -0.041 0.000 2.217 157 L HA -0.075 4.265 4.340 -0.000 0.000 0.211 157 L C 2.483 179.353 176.870 0.001 0.000 1.107 157 L CA 0.493 55.324 54.840 -0.014 0.000 0.783 157 L CB -0.205 41.855 42.059 0.002 0.000 0.919 157 L HN -0.098 nan 8.230 nan 0.000 0.442 158 S N -0.162 115.537 115.700 -0.002 0.000 2.370 158 S HA -0.231 4.239 4.470 -0.000 0.000 0.226 158 S C 2.078 176.671 174.600 -0.011 0.000 1.033 158 S CA 1.482 59.684 58.200 0.003 0.000 1.011 158 S CB -0.257 62.944 63.200 0.002 0.000 0.852 158 S HN 0.366 nan 8.310 nan 0.000 0.457 159 R N 0.789 121.270 120.500 -0.032 0.000 2.075 159 R HA -0.045 4.295 4.340 -0.000 0.000 0.232 159 R C 2.021 178.275 176.300 -0.076 0.000 1.126 159 R CA 1.300 57.368 56.100 -0.052 0.000 0.963 159 R CB -0.329 29.933 30.300 -0.063 0.000 0.858 159 R HN 0.256 nan 8.270 nan 0.000 0.435 160 V N 0.198 120.064 119.914 -0.080 0.000 2.453 160 V HA -0.079 4.040 4.120 -0.000 0.000 0.247 160 V C 2.331 178.393 176.094 -0.053 0.000 1.048 160 V CA 1.916 64.137 62.300 -0.132 0.000 1.049 160 V CB -0.629 31.132 31.823 -0.103 0.000 0.672 160 V HN 0.655 nan 8.190 nan 0.000 0.457 161 G N -0.331 108.496 108.800 0.046 0.000 2.402 161 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.216 161 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.216 161 G C 1.624 176.571 174.900 0.079 0.000 1.162 161 G CA 0.949 46.123 45.100 0.122 0.000 0.777 161 G HN 0.481 nan 8.290 nan 0.000 0.539 162 K N 0.401 120.815 120.400 0.023 0.000 2.103 162 K HA -0.032 4.288 4.320 -0.000 0.000 0.207 162 K C 2.577 179.165 176.600 -0.019 0.000 1.048 162 K CA 1.392 57.683 56.287 0.007 0.000 0.930 162 K CB -0.571 31.925 32.500 -0.008 0.000 0.716 162 K HN 0.228 nan 8.250 nan 0.000 0.444 163 G N 0.032 108.785 108.800 -0.079 0.000 2.446 163 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 163 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 163 G C 1.129 175.925 174.900 -0.173 0.000 1.168 163 G CA 0.934 45.934 45.100 -0.167 0.000 0.771 163 G HN 0.295 nan 8.290 nan 0.000 0.551 164 Y N 0.506 120.724 120.300 -0.137 0.000 2.242 164 Y HA 0.023 4.572 4.550 -0.000 0.000 0.291 164 Y C 2.878 178.731 175.900 -0.077 0.000 1.137 164 Y CA 1.025 59.010 58.100 -0.192 0.000 1.181 164 Y CB -0.253 38.151 38.460 -0.093 0.000 0.989 164 Y HN 0.042 nan 8.280 nan 0.000 0.527 165 R N 0.933 121.510 120.500 0.129 0.000 2.073 165 R HA -0.161 4.179 4.340 -0.000 0.000 0.234 165 R C 1.351 177.689 176.300 0.064 0.000 1.134 165 R CA 2.020 58.172 56.100 0.087 0.000 0.952 165 R CB -0.629 29.706 30.300 0.059 0.000 0.850 165 R HN 0.306 nan 8.270 nan 0.000 0.433 166 D N 0.717 121.135 120.400 0.031 0.000 2.117 166 D HA -0.135 4.505 4.640 -0.000 0.000 0.197 166 D C 1.507 177.828 176.300 0.036 0.000 0.987 166 D CA 1.209 55.221 54.000 0.019 0.000 0.829 166 D CB -0.336 40.459 40.800 -0.008 0.000 0.961 166 D HN 0.261 nan 8.370 nan 0.000 0.460 167 D N -0.200 120.213 120.400 0.022 0.000 2.178 167 D HA -0.097 4.543 4.640 -0.000 0.000 0.202 167 D C 1.968 178.423 176.300 0.257 0.000 0.974 167 D CA 0.617 54.660 54.000 0.073 0.000 0.841 167 D CB -0.326 40.400 40.800 -0.123 0.000 0.953 167 D HN 0.023 nan 8.370 nan 0.000 0.478 168 S N 0.341 116.208 115.700 0.278 0.000 2.359 168 S HA -0.229 4.241 4.470 -0.000 0.000 0.224 168 S C 1.868 176.549 174.600 0.134 0.000 1.035 168 S CA 1.390 59.749 58.200 0.265 0.000 1.018 168 S CB -0.093 63.222 63.200 0.192 0.000 0.876 168 S HN 0.250 nan 8.310 nan 0.000 0.448 169 Q N 0.352 120.207 119.800 0.092 0.000 2.084 169 Q HA -0.038 4.301 4.340 -0.000 0.000 0.202 169 Q C 2.574 178.605 176.000 0.051 0.000 0.978 169 Q CA 1.446 57.282 55.803 0.055 0.000 0.844 169 Q CB -0.432 28.329 28.738 0.038 0.000 0.898 169 Q HN 0.717 nan 8.270 nan 0.000 0.426 170 A N 0.337 123.194 122.820 0.062 0.000 1.902 170 A HA -0.191 4.129 4.320 -0.000 0.000 0.217 170 A C 2.305 179.919 177.584 0.051 0.000 1.181 170 A CA 1.307 53.374 52.037 0.049 0.000 0.623 170 A CB -0.879 18.149 19.000 0.048 0.000 0.818 170 A HN 0.486 nan 8.150 nan 0.000 0.443 171 C N -1.090 118.258 119.300 0.080 0.000 2.446 171 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 171 C C 2.416 177.421 174.990 0.025 0.000 1.275 171 C CA 1.107 60.155 59.018 0.050 0.000 1.727 171 C CB -1.243 26.523 27.740 0.044 0.000 2.010 171 C HN 0.724 nan 8.230 nan 0.000 0.486 172 D N 0.536 120.951 120.400 0.026 0.000 2.123 172 D HA -0.166 4.474 4.640 -0.000 0.000 0.196 172 D C 2.118 178.422 176.300 0.007 0.000 0.992 172 D CA 1.345 55.350 54.000 0.009 0.000 0.833 172 D CB -0.138 40.668 40.800 0.010 0.000 0.954 172 D HN 0.391 nan 8.370 nan 0.000 0.455 173 E N -0.369 119.840 120.200 0.014 0.000 2.150 173 E HA 0.004 4.354 4.350 -0.000 0.000 0.193 173 E C 1.339 177.946 176.600 0.011 0.000 0.985 173 E CA 1.025 57.432 56.400 0.011 0.000 0.814 173 E CB -0.256 29.452 29.700 0.013 0.000 0.752 173 E HN 0.251 nan 8.360 nan 0.000 0.466 174 A N 0.165 122.994 122.820 0.015 0.000 2.302 174 A HA 0.076 4.396 4.320 -0.000 0.000 0.219 174 A C 0.180 177.781 177.584 0.028 0.000 1.243 174 A CA 0.364 52.412 52.037 0.019 0.000 0.856 174 A CB -0.364 18.643 19.000 0.013 0.000 0.893 174 A HN 0.305 nan 8.150 nan 0.000 0.491 175 N N -0.109 118.601 118.700 0.017 0.000 2.776 175 N HA -0.151 4.588 4.740 -0.000 0.000 0.249 175 N C -0.664 174.861 175.510 0.024 0.000 1.111 175 N CA 1.347 54.402 53.050 0.008 0.000 0.711 175 N CB -0.958 37.537 38.487 0.013 0.000 1.065 175 N HN 0.644 nan 8.380 nan 0.000 0.556 176 D N 0.032 120.448 120.400 0.028 0.000 2.517 176 D HA 0.238 4.878 4.640 -0.000 0.000 0.301 176 D C -1.420 174.875 176.300 -0.009 0.000 1.202 176 D CA -1.749 52.278 54.000 0.046 0.000 0.910 176 D CB 0.801 41.634 40.800 0.055 0.000 1.021 176 D HN 0.095 nan 8.370 nan 0.000 0.499 177 P HA -0.097 nan 4.420 nan 0.000 0.226 177 P C 1.466 178.729 177.300 -0.062 0.000 1.153 177 P CA 0.294 63.365 63.100 -0.048 0.000 0.777 177 P CB 0.757 32.421 31.700 -0.060 0.000 0.794 178 V N 0.643 120.529 119.914 -0.047 0.000 2.244 178 V HA -0.182 3.938 4.120 -0.000 0.000 0.244 178 V C 2.619 178.645 176.094 -0.114 0.000 1.042 178 V CA 2.635 64.907 62.300 -0.047 0.000 1.006 178 V CB -1.963 29.881 31.823 0.034 0.000 0.641 178 V HN 0.149 nan 8.190 nan 0.000 0.446 179 T N 0.598 115.067 114.554 -0.142 0.000 2.746 179 T HA -0.152 4.198 4.350 -0.000 0.000 0.267 179 T C 2.087 176.517 174.700 -0.450 0.000 1.039 179 T CA 1.556 63.454 62.100 -0.335 0.000 1.142 179 T CB -0.504 68.161 68.868 -0.339 0.000 0.866 179 T HN 0.550 nan 8.240 nan 0.000 0.444 180 A N 1.781 124.467 122.820 -0.224 0.000 1.917 180 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 180 A C 2.095 179.617 177.584 -0.103 0.000 1.182 180 A CA 2.299 54.280 52.037 -0.094 0.000 0.633 180 A CB -0.988 18.002 19.000 -0.017 0.000 0.819 180 A HN 0.549 nan 8.150 nan 0.000 0.448 181 D N -0.916 119.404 120.400 -0.134 0.000 2.117 181 D HA -0.167 4.473 4.640 -0.000 0.000 0.197 181 D C 1.986 178.145 176.300 -0.233 0.000 0.987 181 D CA 1.784 55.701 54.000 -0.138 0.000 0.829 181 D CB -0.210 40.521 40.800 -0.116 0.000 0.961 181 D HN 0.501 nan 8.370 nan 0.000 0.460 182 M N -0.816 118.585 119.600 -0.333 0.000 2.080 182 M HA -0.191 4.289 4.480 -0.000 0.000 0.260 182 M C 1.837 177.663 176.300 -0.790 0.000 1.068 182 M CA 1.184 56.128 55.300 -0.593 0.000 1.109 182 M CB -0.399 31.889 32.600 -0.519 0.000 1.342 182 M HN 0.158 nan 8.290 nan 0.000 0.405 183 Y N 0.610 120.641 120.300 -0.449 0.000 2.224 183 Y HA -0.165 4.385 4.550 -0.001 0.000 0.289 183 Y C 2.019 177.740 175.900 -0.298 0.000 1.146 183 Y CA 1.003 58.911 58.100 -0.320 0.000 1.182 183 Y CB -1.569 36.913 38.460 0.037 0.000 0.983 183 Y HN 0.408 nan 8.280 nan 0.000 0.524 184 N N -0.592 118.077 118.700 -0.053 0.000 2.104 184 N HA -0.165 4.575 4.740 -0.000 0.000 0.190 184 N C 2.166 177.611 175.510 -0.108 0.000 1.024 184 N CA 0.996 54.013 53.050 -0.055 0.000 0.853 184 N CB -0.508 37.951 38.487 -0.046 0.000 1.008 184 N HN 0.374 nan 8.380 nan 0.000 0.424 185 G N 0.105 108.779 108.800 -0.212 0.000 2.394 185 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.215 185 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.215 185 G C 0.896 175.749 174.900 -0.079 0.000 1.165 185 G CA 0.483 45.487 45.100 -0.159 0.000 0.784 185 G HN 0.241 nan 8.290 nan 0.000 0.535 186 Y N 1.351 121.514 120.300 -0.228 0.000 2.242 186 Y HA 0.108 4.658 4.550 -0.000 0.000 0.291 186 Y C 3.089 178.778 175.900 -0.352 0.000 1.137 186 Y CA -0.009 57.849 58.100 -0.404 0.000 1.181 186 Y CB -1.127 36.773 38.460 -0.933 0.000 0.989 186 Y HN 0.260 nan 8.280 nan 0.000 0.527 187 A N 0.276 123.005 122.820 -0.152 0.000 1.902 187 A HA -0.119 4.201 4.320 -0.000 0.000 0.217 187 A C 2.547 180.165 177.584 0.057 0.000 1.181 187 A CA 1.995 54.056 52.037 0.040 0.000 0.623 187 A CB -1.161 17.886 19.000 0.079 0.000 0.818 187 A HN 0.378 nan 8.150 nan 0.000 0.443 188 A N -1.069 121.769 122.820 0.030 0.000 1.902 188 A HA -0.100 4.220 4.320 -0.000 0.000 0.217 188 A C 2.312 179.936 177.584 0.068 0.000 1.181 188 A CA 2.341 54.404 52.037 0.044 0.000 0.623 188 A CB -1.259 17.757 19.000 0.026 0.000 0.818 188 A HN 0.433 nan 8.150 nan 0.000 0.443 189 T N 0.401 114.997 114.554 0.071 0.000 2.708 189 T HA -0.090 4.260 4.350 -0.000 0.000 0.266 189 T C 1.807 176.549 174.700 0.071 0.000 1.037 189 T CA 1.399 63.547 62.100 0.080 0.000 1.146 189 T CB -0.267 68.656 68.868 0.092 0.000 0.865 189 T HN 0.308 nan 8.240 nan 0.000 0.435 190 I N 1.893 122.518 120.570 0.091 0.000 2.226 190 I HA -0.130 4.040 4.170 -0.000 0.000 0.245 190 I C 2.068 178.228 176.117 0.072 0.000 1.100 190 I CA 1.440 62.799 61.300 0.097 0.000 1.374 190 I CB -1.089 37.020 38.000 0.182 0.000 1.057 190 I HN 0.208 nan 8.210 nan 0.000 0.413 191 D N 0.705 121.159 120.400 0.090 0.000 2.144 191 D HA -0.203 4.437 4.640 -0.000 0.000 0.199 191 D C 2.149 178.533 176.300 0.140 0.000 0.984 191 D CA 1.065 55.123 54.000 0.097 0.000 0.834 191 D CB -0.129 40.721 40.800 0.084 0.000 0.955 191 D HN 0.336 nan 8.370 nan 0.000 0.465 192 K N 0.511 121.000 120.400 0.148 0.000 2.025 192 K HA -0.066 4.254 4.320 -0.000 0.000 0.207 192 K C 2.192 178.859 176.600 0.113 0.000 1.049 192 K CA 0.733 57.180 56.287 0.266 0.000 0.933 192 K CB -0.098 32.541 32.500 0.232 0.000 0.714 192 K HN 0.051 nan 8.250 nan 0.000 0.438 193 I N 0.810 121.319 120.570 -0.102 0.000 2.226 193 I HA -0.274 3.895 4.170 -0.000 0.000 0.245 193 I C 2.725 178.654 176.117 -0.314 0.000 1.100 193 I CA 1.119 62.136 61.300 -0.473 0.000 1.374 193 I CB -0.321 37.312 38.000 -0.612 0.000 1.057 193 I HN 0.248 nan 8.210 nan 0.000 0.413 194 R N 0.654 121.099 120.500 -0.091 0.000 2.096 194 R HA -0.276 4.064 4.340 -0.000 0.000 0.240 194 R C 2.364 178.696 176.300 0.054 0.000 1.139 194 R CA 2.425 58.522 56.100 -0.005 0.000 0.952 194 R CB -0.591 29.738 30.300 0.049 0.000 0.854 194 R HN 0.532 nan 8.270 nan 0.000 0.436 195 W N 1.258 122.534 121.300 -0.041 0.000 2.335 195 W HA -0.179 4.481 4.660 -0.000 0.000 0.311 195 W C 1.765 178.281 176.519 -0.004 0.000 1.213 195 W CA 1.556 58.891 57.345 -0.016 0.000 1.274 195 W CB -0.565 28.890 29.460 -0.009 0.000 1.148 195 W HN 0.046 nan 8.180 nan 0.000 0.498 196 M N 0.178 119.381 119.600 -0.660 0.000 2.117 196 M HA -0.203 4.277 4.480 -0.000 0.000 0.262 196 M C 2.296 178.416 176.300 -0.300 0.000 1.065 196 M CA 1.861 56.686 55.300 -0.793 0.000 1.114 196 M CB -0.836 31.415 32.600 -0.582 0.000 1.361 196 M HN 0.079 nan 8.290 nan 0.000 0.408 197 L N -0.399 120.733 121.223 -0.152 0.000 2.093 197 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 197 L C 2.707 179.566 176.870 -0.018 0.000 1.085 197 L CA 1.232 56.067 54.840 -0.009 0.000 0.755 197 L CB -0.603 41.495 42.059 0.065 0.000 0.904 197 L HN 0.416 nan 8.230 nan 0.000 0.435 198 Q N 0.050 119.844 119.800 -0.009 0.000 2.124 198 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 198 Q C 2.255 178.267 176.000 0.020 0.000 0.977 198 Q CA 1.663 57.481 55.803 0.026 0.000 0.850 198 Q CB -0.022 28.759 28.738 0.071 0.000 0.901 198 Q HN 0.534 nan 8.270 nan 0.000 0.429 199 A N 0.857 123.680 122.820 0.006 0.000 1.902 199 A HA -0.178 4.142 4.320 -0.000 0.000 0.217 199 A C 1.970 179.534 177.584 -0.032 0.000 1.181 199 A CA 1.318 53.366 52.037 0.018 0.000 0.623 199 A CB -0.658 18.342 19.000 -0.001 0.000 0.818 199 A HN 0.468 nan 8.150 nan 0.000 0.443 200 I N -0.042 120.482 120.570 -0.076 0.000 2.286 200 I HA -0.275 3.895 4.170 -0.000 0.000 0.248 200 I C 2.541 178.581 176.117 -0.128 0.000 1.115 200 I CA 1.850 63.083 61.300 -0.112 0.000 1.392 200 I CB -0.214 37.713 38.000 -0.122 0.000 1.065 200 I HN 0.589 nan 8.210 nan 0.000 0.418 201 M N -1.627 117.923 119.600 -0.084 0.000 2.495 201 M HA 0.184 4.664 4.480 -0.000 0.000 0.237 201 M C 0.261 176.532 176.300 -0.048 0.000 1.131 201 M CA 0.615 55.866 55.300 -0.081 0.000 1.032 201 M CB 0.005 32.574 32.600 -0.052 0.000 1.513 201 M HN -0.134 nan 8.290 nan 0.000 0.488 202 D N 2.640 123.023 120.400 -0.029 0.000 2.619 202 D HA 0.168 4.808 4.640 -0.000 0.000 0.224 202 D C -1.206 175.087 176.300 -0.012 0.000 1.133 202 D CA 0.406 54.403 54.000 -0.006 0.000 1.017 202 D CB 0.069 40.881 40.800 0.019 0.000 1.077 202 D HN 0.353 nan 8.370 nan 0.000 0.503 203 D N 1.085 121.471 120.400 -0.023 0.000 2.614 203 D HA 0.001 4.641 4.640 -0.000 0.000 0.203 203 D C 0.587 176.878 176.300 -0.015 0.000 1.312 203 D CA -0.258 53.729 54.000 -0.021 0.000 0.889 203 D CB 1.066 41.838 40.800 -0.046 0.000 1.615 203 D HN 0.096 nan 8.370 nan 0.000 0.567 204 E N 1.406 121.607 120.200 0.001 0.000 2.268 204 E HA -0.080 4.270 4.350 -0.000 0.000 0.195 204 E C 1.313 177.923 176.600 0.018 0.000 0.995 204 E CA 0.482 56.886 56.400 0.008 0.000 0.836 204 E CB 0.491 30.198 29.700 0.012 0.000 0.763 204 E HN 0.256 nan 8.360 nan 0.000 0.491 205 R N 0.494 121.009 120.500 0.025 0.000 2.275 205 R HA 0.046 4.386 4.340 -0.000 0.000 0.199 205 R C 0.587 176.933 176.300 0.075 0.000 0.989 205 R CA 0.026 56.158 56.100 0.053 0.000 1.016 205 R CB -0.319 30.022 30.300 0.068 0.000 0.918 205 R HN 0.094 nan 8.270 nan 0.000 0.473 206 L N 3.489 124.721 121.223 0.015 0.000 2.385 206 L HA 0.075 4.414 4.340 -0.000 0.000 0.281 206 L C -0.139 176.746 176.870 0.025 0.000 1.106 206 L CA -0.575 54.254 54.840 -0.019 0.000 0.856 206 L CB 0.330 42.275 42.059 -0.190 0.000 1.186 206 L HN 0.040 nan 8.230 nan 0.000 0.453 207 D N 0.000 120.451 120.400 0.085 0.000 6.856 207 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 207 D CA 0.000 54.039 54.000 0.065 0.000 0.868 207 D CB 0.000 40.847 40.800 0.079 0.000 0.688 207 D HN 0.000 nan 8.370 nan 0.000 0.683