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 2gl6_1_G DATA FIRST_RESID 48 DATA SEQUENCE FPPSADYPDL RKHNNCMAEC LTPAIYAKLR NKVTPNGYTL DQCIQTGVDN DATA SEQUENCE PXXXXXXTVG MVAGDEESYE VFADLFDPVI KLRHNGYDPR VMKHTTDLDA DATA SEQUENCE SKXXXXXXXX XXXXXXRVRT GRSIRGLSLP PACTRAERRE VENVAITALE DATA SEQUENCE GLKGDLAGRY YKLSEMTEQD QQRLIDDHFL FDKPVSPLLT CAGMARDWPD DATA SEQUENCE ARGIWHNYDK TFLIWINEED HTRVISMEKG GNMKRVFERF CRGLKEVERL DATA SEQUENCE IQERGWEFMW NERLGYILTC PSNLGTGLRA GVXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XDISNIDRIG RSEVELVQIV IDG 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 48 F HA 0.000 nan 4.527 nan 0.000 0.279 48 F C 0.000 175.822 175.800 0.036 0.000 0.967 48 F CA 0.000 58.017 58.000 0.028 0.000 1.383 48 F CB 0.000 39.019 39.000 0.031 0.000 1.145 49 P HA 0.235 nan 4.420 nan 0.000 0.269 49 P C -2.259 175.148 177.300 0.179 0.000 1.209 49 P CA -0.942 62.250 63.100 0.152 0.000 0.776 49 P CB 0.249 32.022 31.700 0.121 0.000 0.876 50 P HA -0.219 nan 4.420 nan 0.000 0.217 50 P C 1.257 178.743 177.300 0.309 0.000 1.162 50 P CA 1.778 65.007 63.100 0.216 0.000 0.901 50 P CB -0.158 31.638 31.700 0.161 0.000 0.793 51 S N -0.902 114.921 115.700 0.206 0.000 2.442 51 S HA -0.087 4.385 4.470 0.003 0.000 0.236 51 S C 1.962 176.625 174.600 0.105 0.000 1.007 51 S CA 1.052 59.339 58.200 0.146 0.000 0.965 51 S CB -0.911 62.314 63.200 0.042 0.000 0.773 51 S HN 0.180 nan 8.310 nan 0.000 0.504 52 A N 1.440 124.327 122.820 0.110 0.000 2.070 52 A HA -0.111 4.211 4.320 0.003 0.000 0.220 52 A C 1.587 179.165 177.584 -0.010 0.000 1.159 52 A CA 1.251 53.317 52.037 0.048 0.000 0.656 52 A CB -0.220 18.837 19.000 0.094 0.000 0.800 52 A HN 0.302 nan 8.150 nan 0.000 0.453 53 D N -2.327 118.109 120.400 0.060 0.000 2.349 53 D HA 0.092 4.734 4.640 0.003 0.000 0.214 53 D C -0.338 175.829 176.300 -0.220 0.000 1.063 53 D CA -0.148 53.857 54.000 0.008 0.000 0.847 53 D CB -0.074 40.853 40.800 0.212 0.000 0.933 53 D HN 0.500 nan 8.370 nan 0.000 0.513 54 Y N 3.464 123.532 120.300 -0.387 0.000 2.526 54 Y HA 0.110 4.662 4.550 0.003 0.000 0.330 54 Y C -1.855 173.754 175.900 -0.485 0.000 1.156 54 Y CA -1.563 56.125 58.100 -0.686 0.000 1.419 54 Y CB 0.491 38.708 38.460 -0.404 0.000 1.250 54 Y HN -0.058 nan 8.280 nan 0.000 0.540 55 P HA 0.015 nan 4.420 nan 0.000 0.275 55 P C -1.123 175.918 177.300 -0.433 0.000 1.228 55 P CA -0.254 62.484 63.100 -0.603 0.000 0.786 55 P CB 0.887 32.202 31.700 -0.642 0.000 0.927 56 D N 2.286 122.527 120.400 -0.266 0.000 2.393 56 D HA 0.113 4.755 4.640 0.003 0.000 0.232 56 D C 0.322 176.453 176.300 -0.282 0.000 1.192 56 D CA -0.096 53.807 54.000 -0.162 0.000 0.882 56 D CB -0.315 40.438 40.800 -0.079 0.000 1.038 56 D HN 0.232 nan 8.370 nan 0.000 0.499 57 L N 3.568 124.617 121.223 -0.290 0.000 2.791 57 L HA 0.266 4.607 4.340 0.003 0.000 0.239 57 L C 0.961 177.808 176.870 -0.039 0.000 1.203 57 L CA -0.357 54.200 54.840 -0.473 0.000 1.002 57 L CB -0.028 41.802 42.059 -0.381 0.000 1.295 57 L HN 0.101 nan 8.230 nan 0.000 0.504 58 R N 1.190 121.734 120.500 0.073 0.000 2.537 58 R HA 0.081 4.422 4.340 0.003 0.000 0.280 58 R C 0.376 176.804 176.300 0.213 0.000 1.058 58 R CA -0.058 56.113 56.100 0.119 0.000 1.057 58 R CB 0.261 30.600 30.300 0.064 0.000 0.973 58 R HN 0.109 nan 8.270 nan 0.000 0.438 59 K N 0.952 121.422 120.400 0.116 0.000 3.160 59 K HA -0.210 4.112 4.320 0.003 0.000 0.280 59 K C -0.992 175.601 176.600 -0.012 0.000 1.154 59 K CA 0.834 57.145 56.287 0.040 0.000 0.822 59 K CB -1.307 31.187 32.500 -0.009 0.000 1.239 59 K HN 0.622 nan 8.250 nan 0.000 0.489 60 H N 0.447 119.500 119.070 -0.028 0.000 2.556 60 H HA 0.238 4.796 4.556 0.003 0.000 0.310 60 H C 0.187 175.499 175.328 -0.027 0.000 1.057 60 H CA -0.722 55.306 56.048 -0.033 0.000 1.264 60 H CB 0.999 30.733 29.762 -0.047 0.000 1.404 60 H HN 0.095 nan 8.280 nan 0.000 0.462 61 N N 3.309 122.025 118.700 0.026 0.000 3.228 61 N HA 0.041 4.782 4.740 0.003 0.000 0.289 61 N C -1.342 174.176 175.510 0.014 0.000 1.419 61 N CA -0.663 52.395 53.050 0.013 0.000 1.088 61 N CB -0.317 38.161 38.487 -0.014 0.000 1.357 61 N HN 0.753 nan 8.380 nan 0.000 0.504 62 N N -1.340 117.379 118.700 0.032 0.000 2.416 62 N HA 0.267 5.008 4.740 0.003 0.000 0.276 62 N C 0.277 175.794 175.510 0.012 0.000 1.261 62 N CA -0.792 52.270 53.050 0.020 0.000 0.790 62 N CB 0.590 39.094 38.487 0.028 0.000 1.554 62 N HN -0.103 nan 8.380 nan 0.000 0.481 63 C N -0.350 118.952 119.300 0.003 0.000 2.425 63 C HA -0.065 4.397 4.460 0.003 0.000 0.277 63 C C 2.526 177.512 174.990 -0.007 0.000 1.280 63 C CA 0.506 59.524 59.018 0.001 0.000 1.744 63 C CB -1.064 26.676 27.740 0.000 0.000 1.989 63 C HN 0.786 nan 8.230 nan 0.000 0.491 64 M N 1.932 121.519 119.600 -0.022 0.000 2.067 64 M HA -0.103 4.379 4.480 0.003 0.000 0.260 64 M C 2.427 178.694 176.300 -0.055 0.000 1.069 64 M CA 2.513 57.779 55.300 -0.057 0.000 1.117 64 M CB -1.157 31.390 32.600 -0.088 0.000 1.334 64 M HN 0.318 nan 8.290 nan 0.000 0.407 65 A N 0.120 122.912 122.820 -0.045 0.000 1.978 65 A HA -0.210 4.112 4.320 0.003 0.000 0.220 65 A C 1.869 179.444 177.584 -0.015 0.000 1.170 65 A CA 2.065 54.071 52.037 -0.053 0.000 0.636 65 A CB -0.802 18.199 19.000 0.002 0.000 0.810 65 A HN 0.757 nan 8.150 nan 0.000 0.448 66 E N -1.531 118.670 120.200 0.002 0.000 2.216 66 E HA -0.069 4.282 4.350 0.003 0.000 0.192 66 E C 1.604 178.213 176.600 0.016 0.000 0.988 66 E CA 0.943 57.351 56.400 0.013 0.000 0.834 66 E CB -0.129 29.579 29.700 0.014 0.000 0.772 66 E HN 0.681 nan 8.360 nan 0.000 0.479 67 C N 0.362 119.668 119.300 0.010 0.000 2.735 67 C HA 0.224 4.686 4.460 0.003 0.000 0.271 67 C C 0.802 175.809 174.990 0.029 0.000 1.281 67 C CA -0.822 58.207 59.018 0.019 0.000 1.719 67 C CB -0.496 27.254 27.740 0.016 0.000 2.024 67 C HN 0.277 nan 8.230 nan 0.000 0.566 68 L N 3.191 124.425 121.223 0.018 0.000 2.410 68 L HA 0.332 4.674 4.340 0.003 0.000 0.273 68 L C 0.570 177.525 176.870 0.141 0.000 1.144 68 L CA 1.157 56.028 54.840 0.051 0.000 0.863 68 L CB 0.362 42.397 42.059 -0.039 0.000 1.140 68 L HN 0.379 nan 8.230 nan 0.000 0.463 69 T N 2.069 116.731 114.554 0.181 0.000 2.924 69 T HA 0.553 4.905 4.350 0.003 0.000 0.291 69 T C -2.057 172.798 174.700 0.258 0.000 1.045 69 T CA -1.852 60.356 62.100 0.179 0.000 1.015 69 T CB 1.545 70.463 68.868 0.084 0.000 1.103 69 T HN 0.358 nan 8.240 nan 0.000 0.496 70 P HA -0.126 nan 4.420 nan 0.000 0.216 70 P C 1.688 179.035 177.300 0.078 0.000 1.154 70 P CA 1.826 64.832 63.100 -0.156 0.000 0.865 70 P CB -0.255 31.224 31.700 -0.369 0.000 0.789 71 A N -0.933 121.918 122.820 0.051 0.000 1.877 71 A HA -0.194 4.128 4.320 0.003 0.000 0.216 71 A C 2.234 179.877 177.584 0.099 0.000 1.186 71 A CA 1.606 53.680 52.037 0.063 0.000 0.620 71 A CB -1.605 17.417 19.000 0.037 0.000 0.822 71 A HN 0.121 nan 8.150 nan 0.000 0.443 72 I N -2.350 118.294 120.570 0.124 0.000 2.202 72 I HA -0.241 3.931 4.170 0.003 0.000 0.242 72 I C 2.460 178.661 176.117 0.141 0.000 1.091 72 I CA 1.681 63.052 61.300 0.119 0.000 1.368 72 I CB -0.424 37.642 38.000 0.111 0.000 1.058 72 I HN 0.507 nan 8.210 nan 0.000 0.410 73 Y N 1.672 122.040 120.300 0.113 0.000 2.128 73 Y HA -0.326 4.226 4.550 0.003 0.000 0.284 73 Y C 2.554 178.509 175.900 0.093 0.000 1.154 73 Y CA 1.643 59.806 58.100 0.105 0.000 1.149 73 Y CB -0.382 38.212 38.460 0.223 0.000 0.976 73 Y HN 0.133 nan 8.280 nan 0.000 0.505 74 A N 0.195 123.137 122.820 0.202 0.000 1.908 74 A HA -0.251 4.070 4.320 0.003 0.000 0.218 74 A C 2.309 179.902 177.584 0.014 0.000 1.181 74 A CA 2.033 54.131 52.037 0.102 0.000 0.627 74 A CB -0.784 18.282 19.000 0.111 0.000 0.818 74 A HN 0.522 nan 8.150 nan 0.000 0.445 75 K N -0.564 119.852 120.400 0.026 0.000 2.097 75 K HA -0.006 4.316 4.320 0.003 0.000 0.205 75 K C 1.523 178.125 176.600 0.003 0.000 1.050 75 K CA 1.359 57.657 56.287 0.018 0.000 0.938 75 K CB -0.183 32.339 32.500 0.035 0.000 0.718 75 K HN 0.514 nan 8.250 nan 0.000 0.442 76 L N -0.007 121.204 121.223 -0.021 0.000 2.590 76 L HA 0.110 4.452 4.340 0.003 0.000 0.227 76 L C 2.360 179.194 176.870 -0.060 0.000 1.099 76 L CA -0.197 54.664 54.840 0.035 0.000 0.872 76 L CB -0.168 41.974 42.059 0.137 0.000 1.088 76 L HN 0.098 nan 8.230 nan 0.000 0.479 77 R N 1.506 121.829 120.500 -0.295 0.000 2.133 77 R HA -0.179 4.162 4.340 0.003 0.000 0.247 77 R C 1.150 177.357 176.300 -0.155 0.000 1.151 77 R CA 1.639 57.475 56.100 -0.440 0.000 0.971 77 R CB -0.140 29.855 30.300 -0.509 0.000 0.866 77 R HN 0.439 nan 8.270 nan 0.000 0.447 78 N N 0.532 119.198 118.700 -0.057 0.000 2.299 78 N HA 0.014 4.756 4.740 0.003 0.000 0.187 78 N C -0.225 175.309 175.510 0.040 0.000 1.099 78 N CA 0.178 53.228 53.050 -0.001 0.000 0.867 78 N CB 0.489 38.978 38.487 0.003 0.000 0.974 78 N HN 0.169 nan 8.380 nan 0.000 0.477 79 K N 1.170 121.617 120.400 0.079 0.000 2.270 79 K HA 0.283 4.605 4.320 0.003 0.000 0.276 79 K C 0.027 176.728 176.600 0.167 0.000 1.023 79 K CA -0.204 56.127 56.287 0.073 0.000 0.955 79 K CB 1.471 33.975 32.500 0.007 0.000 0.975 79 K HN -0.147 nan 8.250 nan 0.000 0.471 80 V N -1.331 118.621 119.914 0.064 0.000 2.962 80 V HA 0.482 4.604 4.120 0.003 0.000 0.313 80 V C 0.022 176.124 176.094 0.013 0.000 1.099 80 V CA -1.125 61.252 62.300 0.128 0.000 0.971 80 V CB 1.551 33.438 31.823 0.106 0.000 1.028 80 V HN 0.903 nan 8.190 nan 0.000 0.430 81 T N -0.146 114.460 114.554 0.086 0.000 2.849 81 T HA 0.450 4.802 4.350 0.003 0.000 0.284 81 T C -1.569 173.169 174.700 0.063 0.000 1.004 81 T CA -1.198 60.928 62.100 0.043 0.000 1.021 81 T CB 0.953 69.900 68.868 0.131 0.000 1.013 81 T HN 0.589 nan 8.240 nan 0.000 0.527 82 P HA -0.123 nan 4.420 nan 0.000 0.218 82 P C 0.767 178.106 177.300 0.065 0.000 1.152 82 P CA 1.282 64.409 63.100 0.043 0.000 0.857 82 P CB -0.188 31.533 31.700 0.036 0.000 0.787 83 N N -2.219 116.535 118.700 0.089 0.000 2.398 83 N HA 0.200 4.942 4.740 0.003 0.000 0.188 83 N C 1.053 176.642 175.510 0.132 0.000 1.122 83 N CA 0.964 54.076 53.050 0.104 0.000 0.866 83 N CB -0.232 38.319 38.487 0.106 0.000 0.970 83 N HN 0.120 nan 8.380 nan 0.000 0.462 84 G N -0.597 108.289 108.800 0.144 0.000 2.131 84 G HA2 -0.302 3.660 3.960 0.003 0.000 0.223 84 G HA3 -0.302 3.660 3.960 0.003 0.000 0.223 84 G C -0.426 174.592 174.900 0.197 0.000 0.990 84 G CA -0.441 44.743 45.100 0.140 0.000 0.671 84 G HN 0.381 nan 8.290 nan 0.000 0.521 85 Y N 2.422 122.799 120.300 0.128 0.000 2.309 85 Y HA 0.534 5.085 4.550 0.003 0.000 0.327 85 Y C 1.174 177.228 175.900 0.257 0.000 1.172 85 Y CA 0.615 58.811 58.100 0.159 0.000 1.280 85 Y CB 1.048 39.613 38.460 0.175 0.000 1.234 85 Y HN 0.428 nan 8.280 nan 0.000 0.512 86 T N 2.682 117.055 114.554 -0.302 0.000 2.940 86 T HA 0.265 4.617 4.350 0.003 0.000 0.288 86 T C 0.538 174.825 174.700 -0.689 0.000 1.045 86 T CA -0.855 61.126 62.100 -0.199 0.000 1.018 86 T CB 1.338 70.082 68.868 -0.206 0.000 1.151 86 T HN 0.629 nan 8.240 nan 0.000 0.529 87 L N 0.677 121.426 121.223 -0.791 0.000 2.027 87 L HA 0.062 4.404 4.340 0.003 0.000 0.206 87 L C 1.921 178.465 176.870 -0.543 0.000 1.074 87 L CA 2.018 56.261 54.840 -0.996 0.000 0.745 87 L CB -1.141 40.514 42.059 -0.674 0.000 0.898 87 L HN 0.739 nan 8.230 nan 0.000 0.433 88 D N -0.638 119.552 120.400 -0.350 0.000 2.158 88 D HA -0.228 4.414 4.640 0.003 0.000 0.197 88 D C 2.221 178.366 176.300 -0.257 0.000 0.995 88 D CA 1.402 55.276 54.000 -0.209 0.000 0.846 88 D CB -0.059 40.667 40.800 -0.123 0.000 0.941 88 D HN 0.541 nan 8.370 nan 0.000 0.456 89 Q N -0.507 119.052 119.800 -0.402 0.000 2.083 89 Q HA -0.082 4.260 4.340 0.003 0.000 0.198 89 Q C 2.486 178.337 176.000 -0.248 0.000 0.969 89 Q CA 0.954 56.507 55.803 -0.417 0.000 0.838 89 Q CB -0.109 28.116 28.738 -0.854 0.000 0.900 89 Q HN 0.315 nan 8.270 nan 0.000 0.436 90 C N 0.997 120.117 119.300 -0.300 0.000 2.393 90 C HA -0.174 4.288 4.460 0.003 0.000 0.276 90 C C 2.526 177.455 174.990 -0.101 0.000 1.215 90 C CA 1.090 60.084 59.018 -0.040 0.000 1.743 90 C CB -1.097 26.502 27.740 -0.235 0.000 2.044 90 C HN 0.642 nan 8.230 nan 0.000 0.464 91 I N -0.419 120.034 120.570 -0.195 0.000 3.578 91 I HA 0.009 4.181 4.170 0.003 0.000 0.295 91 I C 2.256 178.309 176.117 -0.108 0.000 1.280 91 I CA 0.869 62.074 61.300 -0.158 0.000 1.347 91 I CB -0.715 37.174 38.000 -0.185 0.000 1.051 91 I HN 0.205 nan 8.210 nan 0.000 0.460 92 Q N 1.764 121.508 119.800 -0.093 0.000 2.112 92 Q HA -0.238 4.104 4.340 0.003 0.000 0.206 92 Q C 2.307 178.285 176.000 -0.037 0.000 0.987 92 Q CA 2.948 58.710 55.803 -0.068 0.000 0.858 92 Q CB -0.709 27.996 28.738 -0.054 0.000 0.905 92 Q HN 0.554 nan 8.270 nan 0.000 0.420 93 T N -1.608 112.937 114.554 -0.016 0.000 2.867 93 T HA -0.061 4.290 4.350 0.003 0.000 0.268 93 T C 1.509 176.214 174.700 0.008 0.000 1.057 93 T CA 1.388 63.490 62.100 0.002 0.000 1.136 93 T CB -0.553 68.325 68.868 0.017 0.000 0.874 93 T HN 0.536 nan 8.240 nan 0.000 0.466 94 G N 0.166 108.963 108.800 -0.006 0.000 2.448 94 G HA2 -0.058 3.904 3.960 0.003 0.000 0.218 94 G HA3 -0.058 3.904 3.960 0.003 0.000 0.218 94 G C 1.611 176.546 174.900 0.057 0.000 1.135 94 G CA 0.881 45.989 45.100 0.014 0.000 0.784 94 G HN 0.496 nan 8.290 nan 0.000 0.543 95 V N 1.161 121.061 119.914 -0.022 0.000 2.346 95 V HA -0.067 4.054 4.120 0.003 0.000 0.244 95 V C 2.357 178.524 176.094 0.122 0.000 1.037 95 V CA 1.888 64.151 62.300 -0.062 0.000 1.029 95 V CB -0.293 31.442 31.823 -0.146 0.000 0.663 95 V HN 0.201 nan 8.190 nan 0.000 0.454 96 D N 0.169 120.602 120.400 0.054 0.000 2.269 96 D HA -0.032 4.610 4.640 0.003 0.000 0.208 96 D C 0.639 176.958 176.300 0.033 0.000 0.963 96 D CA 0.797 54.823 54.000 0.044 0.000 0.864 96 D CB -0.145 40.659 40.800 0.006 0.000 0.936 96 D HN 0.388 nan 8.370 nan 0.000 0.505 97 N N 1.718 120.441 118.700 0.038 0.000 2.696 97 N HA 0.192 4.933 4.740 0.003 0.000 0.246 97 N C -2.523 172.953 175.510 -0.056 0.000 1.057 97 N CA -0.987 52.051 53.050 -0.020 0.000 0.867 97 N CB 2.175 40.657 38.487 -0.010 0.000 1.141 97 N HN 0.073 nan 8.380 nan 0.000 0.517 106 V N 0.806 120.730 119.914 0.015 0.000 2.407 106 V HA 0.355 4.476 4.120 0.003 0.000 0.245 106 V C 2.565 178.670 176.094 0.018 0.000 1.041 106 V CA 1.748 64.063 62.300 0.024 0.000 1.040 106 V CB -1.273 30.586 31.823 0.060 0.000 0.671 106 V HN 1.981 nan 8.190 nan 0.000 0.455 107 G N 0.754 109.566 108.800 0.020 0.000 2.148 107 G HA2 -0.288 3.674 3.960 0.003 0.000 0.254 107 G HA3 -0.288 3.674 3.960 0.003 0.000 0.254 107 G C 0.094 174.985 174.900 -0.016 0.000 0.981 107 G CA 0.690 45.794 45.100 0.006 0.000 0.670 107 G HN 0.738 nan 8.290 nan 0.000 0.528 108 M N -1.654 117.951 119.600 0.007 0.000 2.603 108 M HA 0.778 5.260 4.480 0.003 0.000 0.275 108 M C -0.681 175.691 176.300 0.119 0.000 1.226 108 M CA -0.876 54.420 55.300 -0.006 0.000 0.870 108 M CB 2.570 35.070 32.600 -0.168 0.000 1.716 108 M HN 0.942 nan 8.290 nan 0.000 0.482 109 V N -0.857 119.155 119.914 0.163 0.000 3.078 109 V HA 1.036 5.157 4.120 0.003 0.000 0.311 109 V C -0.641 175.624 176.094 0.285 0.000 1.138 109 V CA -0.485 61.947 62.300 0.219 0.000 1.007 109 V CB 1.415 33.318 31.823 0.133 0.000 1.045 109 V HN 1.232 nan 8.190 nan 0.000 0.432 110 A N 1.350 124.210 122.820 0.067 0.000 2.290 110 A HA 0.762 5.083 4.320 0.003 0.000 0.310 110 A C 1.084 178.476 177.584 -0.320 0.000 1.202 110 A CA 0.074 51.994 52.037 -0.195 0.000 0.837 110 A CB 1.053 19.615 19.000 -0.731 0.000 1.139 110 A HN 1.803 nan 8.150 nan 0.000 0.509 111 G N 1.088 109.416 108.800 -0.787 0.000 2.603 111 G HA2 0.332 4.294 3.960 0.003 0.000 0.214 111 G HA3 0.332 4.294 3.960 0.003 0.000 0.214 111 G C 0.050 174.639 174.900 -0.518 0.000 1.140 111 G CA 0.955 45.335 45.100 -1.199 0.000 0.800 111 G HN 0.867 nan 8.290 nan 0.000 0.533 112 D N -2.768 117.442 120.400 -0.317 0.000 2.643 112 D HA 0.197 4.838 4.640 0.003 0.000 0.283 112 D C 0.672 176.945 176.300 -0.046 0.000 1.242 112 D CA -0.757 53.178 54.000 -0.108 0.000 0.863 112 D CB 0.739 41.520 40.800 -0.032 0.000 1.382 112 D HN -0.077 nan 8.370 nan 0.000 0.444 113 E N -0.532 119.687 120.200 0.033 0.000 2.085 113 E HA -0.262 4.090 4.350 0.003 0.000 0.194 113 E C 0.922 177.565 176.600 0.072 0.000 0.994 113 E CA 1.539 57.989 56.400 0.084 0.000 0.801 113 E CB 0.091 29.843 29.700 0.088 0.000 0.743 113 E HN 0.479 nan 8.360 nan 0.000 0.453 114 E N -0.085 120.136 120.200 0.035 0.000 2.338 114 E HA -0.079 4.273 4.350 0.003 0.000 0.197 114 E C 1.937 178.529 176.600 -0.014 0.000 1.007 114 E CA 0.798 57.206 56.400 0.013 0.000 0.849 114 E CB 0.060 29.765 29.700 0.008 0.000 0.774 114 E HN 0.109 nan 8.360 nan 0.000 0.506 115 S N 0.055 115.755 115.700 -0.001 0.000 2.383 115 S HA -0.182 4.290 4.470 0.003 0.000 0.229 115 S C 1.346 175.936 174.600 -0.016 0.000 1.030 115 S CA 1.006 59.279 58.200 0.121 0.000 1.002 115 S CB -0.333 62.936 63.200 0.114 0.000 0.829 115 S HN 0.357 nan 8.310 nan 0.000 0.467 116 Y N 1.635 121.825 120.300 -0.183 0.000 2.293 116 Y HA -0.097 4.455 4.550 0.003 0.000 0.291 116 Y C 2.881 178.767 175.900 -0.023 0.000 1.137 116 Y CA 1.093 59.016 58.100 -0.294 0.000 1.202 116 Y CB -0.608 37.641 38.460 -0.353 0.000 0.990 116 Y HN 0.284 nan 8.280 nan 0.000 0.537 117 E N -0.601 119.652 120.200 0.089 0.000 2.042 117 E HA -0.078 4.274 4.350 0.003 0.000 0.189 117 E C 2.278 178.865 176.600 -0.022 0.000 0.974 117 E CA 1.094 57.518 56.400 0.040 0.000 0.806 117 E CB -0.814 28.887 29.700 0.003 0.000 0.769 117 E HN 0.237 nan 8.360 nan 0.000 0.451 118 V N -0.054 119.761 119.914 -0.164 0.000 2.343 118 V HA -0.096 4.026 4.120 0.003 0.000 0.247 118 V C 1.687 177.506 176.094 -0.459 0.000 1.051 118 V CA 1.814 63.861 62.300 -0.423 0.000 1.036 118 V CB -0.655 30.710 31.823 -0.764 0.000 0.654 118 V HN 0.508 nan 8.190 nan 0.000 0.451 119 F N -0.134 119.927 119.950 0.186 0.000 2.837 119 F HA 0.577 5.105 4.527 0.002 0.000 0.298 119 F C 1.667 177.632 175.800 0.274 0.000 1.161 119 F CA -0.187 57.925 58.000 0.186 0.000 1.353 119 F CB -0.960 38.142 39.000 0.170 0.000 0.951 119 F HN -0.008 nan 8.300 nan 0.000 0.508 120 A N 0.032 123.047 122.820 0.325 0.000 1.917 120 A HA -0.228 4.093 4.320 0.003 0.000 0.219 120 A C 1.985 179.709 177.584 0.233 0.000 1.182 120 A CA 2.184 54.401 52.037 0.299 0.000 0.633 120 A CB -0.525 18.576 19.000 0.167 0.000 0.819 120 A HN 0.276 nan 8.150 nan 0.000 0.448 121 D N -1.062 119.438 120.400 0.167 0.000 2.265 121 D HA -0.090 4.552 4.640 0.003 0.000 0.208 121 D C 1.598 177.959 176.300 0.102 0.000 0.977 121 D CA 0.992 55.062 54.000 0.117 0.000 0.871 121 D CB -0.085 40.770 40.800 0.093 0.000 0.925 121 D HN 0.406 nan 8.370 nan 0.000 0.485 122 L N -1.305 119.975 121.223 0.094 0.000 2.269 122 L HA 0.165 4.506 4.340 0.003 0.000 0.200 122 L C 1.659 178.532 176.870 0.005 0.000 1.069 122 L CA 0.884 55.722 54.840 -0.005 0.000 0.804 122 L CB -0.478 41.502 42.059 -0.132 0.000 0.987 122 L HN -0.168 nan 8.230 nan 0.000 0.468 123 F N 0.808 120.847 119.950 0.148 0.000 2.095 123 F HA -0.219 4.309 4.527 0.003 0.000 0.298 123 F C 2.260 178.170 175.800 0.183 0.000 1.104 123 F CA 1.724 59.838 58.000 0.190 0.000 1.232 123 F CB -0.747 38.422 39.000 0.281 0.000 0.987 123 F HN 0.176 nan 8.300 nan 0.000 0.475 124 D N 0.304 120.905 120.400 0.334 0.000 2.087 124 D HA -0.160 4.482 4.640 0.003 0.000 0.192 124 D C -0.338 176.062 176.300 0.168 0.000 0.993 124 D CA 1.838 55.970 54.000 0.220 0.000 0.828 124 D CB -2.008 38.881 40.800 0.148 0.000 0.968 124 D HN 0.174 nan 8.370 nan 0.000 0.448 125 P HA -0.083 nan 4.420 nan 0.000 0.216 125 P C 1.826 179.184 177.300 0.096 0.000 1.150 125 P CA 0.780 63.935 63.100 0.091 0.000 0.837 125 P CB 0.048 31.788 31.700 0.066 0.000 0.786 126 V N -0.053 119.927 119.914 0.110 0.000 2.427 126 V HA -0.202 3.919 4.120 0.003 0.000 0.248 126 V C 2.639 178.814 176.094 0.134 0.000 1.051 126 V CA 1.424 63.783 62.300 0.098 0.000 1.048 126 V CB -0.977 30.898 31.823 0.086 0.000 0.666 126 V HN 0.004 nan 8.190 nan 0.000 0.456 127 I N -0.325 120.382 120.570 0.228 0.000 2.202 127 I HA -0.257 3.914 4.170 0.003 0.000 0.242 127 I C 2.592 178.869 176.117 0.268 0.000 1.091 127 I CA 1.725 63.211 61.300 0.310 0.000 1.368 127 I CB -0.376 37.844 38.000 0.367 0.000 1.058 127 I HN 0.236 nan 8.210 nan 0.000 0.410 128 K N 0.757 121.276 120.400 0.199 0.000 2.032 128 K HA -0.251 4.071 4.320 0.003 0.000 0.209 128 K C 2.187 178.850 176.600 0.104 0.000 1.048 128 K CA 1.667 58.044 56.287 0.150 0.000 0.927 128 K CB -0.162 32.391 32.500 0.088 0.000 0.712 128 K HN 0.103 nan 8.250 nan 0.000 0.441 129 L N 1.046 122.310 121.223 0.068 0.000 2.093 129 L HA -0.109 4.232 4.340 0.003 0.000 0.208 129 L C 2.296 179.158 176.870 -0.012 0.000 1.085 129 L CA 1.578 56.437 54.840 0.031 0.000 0.755 129 L CB -0.344 41.730 42.059 0.024 0.000 0.904 129 L HN 0.075 nan 8.230 nan 0.000 0.435 130 R N -1.167 119.289 120.500 -0.073 0.000 2.127 130 R HA -0.021 4.321 4.340 0.003 0.000 0.217 130 R C 0.792 176.882 176.300 -0.351 0.000 1.074 130 R CA 1.308 57.254 56.100 -0.255 0.000 0.991 130 R CB -0.295 29.765 30.300 -0.401 0.000 0.895 130 R HN 0.467 nan 8.270 nan 0.000 0.450 131 H N 1.021 120.145 119.070 0.089 0.000 2.507 131 H HA 0.293 4.851 4.556 0.003 0.000 0.271 131 H C -0.363 175.030 175.328 0.108 0.000 1.224 131 H CA -0.443 55.660 56.048 0.090 0.000 1.000 131 H CB -0.246 29.577 29.762 0.101 0.000 1.663 131 H HN 0.180 nan 8.280 nan 0.000 0.548 132 N N 1.377 120.156 118.700 0.131 0.000 2.698 132 N HA -0.213 4.529 4.740 0.003 0.000 0.258 132 N C 1.272 176.857 175.510 0.126 0.000 0.978 132 N CA 1.278 54.392 53.050 0.106 0.000 0.777 132 N CB -0.908 37.635 38.487 0.093 0.000 0.907 132 N HN 0.933 nan 8.380 nan 0.000 0.543 133 G N -1.078 107.801 108.800 0.132 0.000 2.194 133 G HA2 -0.368 3.594 3.960 0.003 0.000 0.236 133 G HA3 -0.368 3.594 3.960 0.003 0.000 0.236 133 G C -0.043 174.930 174.900 0.123 0.000 0.987 133 G CA 0.227 45.390 45.100 0.105 0.000 0.635 133 G HN 0.564 nan 8.290 nan 0.000 0.520 134 Y N 2.356 122.714 120.300 0.097 0.000 2.650 134 Y HA 0.435 4.987 4.550 0.003 0.000 0.331 134 Y C -0.038 175.908 175.900 0.076 0.000 1.165 134 Y CA 0.333 58.482 58.100 0.082 0.000 1.473 134 Y CB 0.769 39.279 38.460 0.083 0.000 1.224 134 Y HN 0.118 nan 8.280 nan 0.000 0.533 135 D N 8.779 128.819 120.400 -0.600 0.000 2.454 135 D HA 0.306 4.948 4.640 0.003 0.000 0.247 135 D C -2.234 173.777 176.300 -0.482 0.000 1.129 135 D CA -2.590 51.202 54.000 -0.348 0.000 0.877 135 D CB 1.851 42.541 40.800 -0.182 0.000 1.082 135 D HN 0.284 nan 8.370 nan 0.000 0.537 136 P HA -0.066 nan 4.420 nan 0.000 0.223 136 P C 1.047 178.294 177.300 -0.087 0.000 1.144 136 P CA 0.883 63.918 63.100 -0.109 0.000 0.783 136 P CB 0.344 32.073 31.700 0.048 0.000 0.771 137 R N -1.120 119.333 120.500 -0.078 0.000 2.093 137 R HA 0.013 4.354 4.340 0.003 0.000 0.224 137 R C 1.747 178.007 176.300 -0.067 0.000 1.101 137 R CA 1.101 57.173 56.100 -0.047 0.000 0.979 137 R CB -0.566 29.721 30.300 -0.023 0.000 0.877 137 R HN 0.140 nan 8.270 nan 0.000 0.441 138 V N 0.146 119.995 119.914 -0.109 0.000 3.085 138 V HA 0.134 4.256 4.120 0.003 0.000 0.245 138 V C 0.867 176.890 176.094 -0.118 0.000 1.114 138 V CA 0.695 62.936 62.300 -0.097 0.000 1.108 138 V CB 0.113 31.882 31.823 -0.090 0.000 0.798 138 V HN 0.144 nan 8.190 nan 0.000 0.471 139 M N 0.162 119.630 119.600 -0.220 0.000 2.472 139 M HA 0.444 4.926 4.480 0.003 0.000 0.331 139 M C -0.498 175.773 176.300 -0.048 0.000 1.170 139 M CA -0.137 55.044 55.300 -0.200 0.000 1.009 139 M CB 2.091 34.419 32.600 -0.454 0.000 1.672 139 M HN -0.042 nan 8.290 nan 0.000 0.453 140 K N 0.514 120.963 120.400 0.081 0.000 2.118 140 K HA 0.418 4.740 4.320 0.003 0.000 0.254 140 K C -1.127 175.637 176.600 0.273 0.000 0.961 140 K CA -0.792 55.582 56.287 0.145 0.000 0.876 140 K CB 1.564 34.110 32.500 0.077 0.000 1.077 140 K HN 0.598 nan 8.250 nan 0.000 0.440 141 H N 0.179 119.323 119.070 0.124 0.000 2.457 141 H HA 0.235 4.793 4.556 0.003 0.000 0.335 141 H C -0.997 174.385 175.328 0.090 0.000 1.115 141 H CA -0.446 55.633 56.048 0.051 0.000 1.219 141 H CB 1.206 30.887 29.762 -0.135 0.000 1.471 141 H HN 0.570 nan 8.280 nan 0.000 0.491 142 T N 2.446 116.647 114.554 -0.589 0.000 2.758 142 T HA 0.337 4.689 4.350 0.003 0.000 0.285 142 T C -0.195 174.266 174.700 -0.398 0.000 0.981 142 T CA -0.987 60.934 62.100 -0.298 0.000 0.965 142 T CB 0.960 69.746 68.868 -0.137 0.000 0.927 142 T HN 0.580 nan 8.240 nan 0.000 0.448 143 T N 3.517 118.078 114.554 0.012 0.000 2.856 143 T HA 0.464 4.816 4.350 0.003 0.000 0.292 143 T C -0.699 174.078 174.700 0.128 0.000 0.980 143 T CA -0.236 61.981 62.100 0.196 0.000 1.091 143 T CB 0.780 69.859 68.868 0.352 0.000 0.936 143 T HN 0.779 nan 8.240 nan 0.000 0.503 144 D N 2.689 123.187 120.400 0.165 0.000 2.478 144 D HA 0.284 4.926 4.640 0.003 0.000 0.240 144 D C -0.444 175.991 176.300 0.225 0.000 1.364 144 D CA -0.443 53.646 54.000 0.148 0.000 0.987 144 D CB 0.760 41.626 40.800 0.110 0.000 1.328 144 D HN 0.334 nan 8.370 nan 0.000 0.584 145 L N 2.563 123.889 121.223 0.171 0.000 3.062 145 L HA 0.297 4.639 4.340 0.003 0.000 0.255 145 L C 0.235 177.133 176.870 0.047 0.000 1.274 145 L CA -0.237 54.687 54.840 0.138 0.000 1.047 145 L CB 0.511 42.610 42.059 0.066 0.000 1.402 145 L HN 0.260 nan 8.230 nan 0.000 0.550 146 D N 1.070 121.534 120.400 0.107 0.000 2.483 146 D HA 0.200 4.842 4.640 0.003 0.000 0.220 146 D C 1.236 177.613 176.300 0.129 0.000 1.173 146 D CA 0.010 54.055 54.000 0.075 0.000 0.964 146 D CB 1.451 42.295 40.800 0.073 0.000 1.046 146 D HN 0.263 nan 8.370 nan 0.000 0.517 147 A N 2.286 125.127 122.820 0.035 0.000 2.131 147 A HA -0.163 4.158 4.320 0.003 0.000 0.220 147 A C 2.217 179.899 177.584 0.163 0.000 1.158 147 A CA 1.065 53.160 52.037 0.096 0.000 0.665 147 A CB -0.242 18.676 19.000 -0.137 0.000 0.795 147 A HN 0.504 nan 8.150 nan 0.000 0.460 148 S N -0.095 115.661 115.700 0.093 0.000 2.461 148 S HA -0.172 4.299 4.470 0.003 0.000 0.249 148 S C 0.910 175.565 174.600 0.093 0.000 1.012 148 S CA 1.720 59.966 58.200 0.077 0.000 0.982 148 S CB -0.265 62.967 63.200 0.052 0.000 0.764 148 S HN 0.799 nan 8.310 nan 0.000 0.506 165 V N 4.740 124.623 119.914 -0.052 0.000 2.487 165 V HA 0.634 4.756 4.120 0.003 0.000 0.298 165 V C -0.351 175.647 176.094 -0.160 0.000 1.028 165 V CA -0.790 61.390 62.300 -0.199 0.000 0.860 165 V CB 1.629 33.232 31.823 -0.367 0.000 0.991 165 V HN 0.580 nan 8.190 nan 0.000 0.427 166 R N 2.610 123.019 120.500 -0.153 0.000 2.670 166 R HA 0.799 5.141 4.340 0.003 0.000 0.289 166 R C -0.904 175.425 176.300 0.049 0.000 0.965 166 R CA -0.098 55.981 56.100 -0.034 0.000 0.899 166 R CB 2.311 32.558 30.300 -0.088 0.000 1.173 166 R HN 0.798 nan 8.270 nan 0.000 0.456 167 T N 0.459 115.114 114.554 0.169 0.000 2.696 167 T HA 0.756 5.108 4.350 0.003 0.000 0.291 167 T C -1.144 173.548 174.700 -0.013 0.000 1.095 167 T CA -0.357 61.811 62.100 0.113 0.000 1.026 167 T CB 1.568 70.579 68.868 0.239 0.000 1.390 167 T HN 0.689 nan 8.240 nan 0.000 0.513 168 G N 1.152 109.908 108.800 -0.074 0.000 2.563 168 G HA2 0.719 4.680 3.960 0.003 0.000 0.302 168 G HA3 0.719 4.680 3.960 0.003 0.000 0.302 168 G C -1.671 173.088 174.900 -0.235 0.000 1.301 168 G CA -0.614 44.420 45.100 -0.111 0.000 0.965 168 G HN 0.573 nan 8.290 nan 0.000 0.480 169 R N 0.215 120.558 120.500 -0.263 0.000 2.673 169 R HA 0.641 4.983 4.340 0.003 0.000 0.281 169 R C -1.006 175.227 176.300 -0.112 0.000 0.991 169 R CA -0.743 55.111 56.100 -0.410 0.000 0.896 169 R CB 2.074 31.751 30.300 -1.039 0.000 1.201 169 R HN 0.501 nan 8.270 nan 0.000 0.457 170 S N 2.527 118.233 115.700 0.010 0.000 2.472 170 S HA 0.514 4.986 4.470 0.003 0.000 0.303 170 S C 0.167 175.036 174.600 0.450 0.000 1.099 170 S CA -0.771 57.522 58.200 0.155 0.000 1.077 170 S CB 1.234 64.408 63.200 -0.043 0.000 1.031 170 S HN 0.297 nan 8.310 nan 0.000 0.487 171 I N 2.968 123.958 120.570 0.699 0.000 2.352 171 I HA 0.264 4.435 4.170 0.003 0.000 0.290 171 I C 0.992 177.368 176.117 0.432 0.000 1.036 171 I CA -0.192 61.377 61.300 0.448 0.000 1.336 171 I CB 0.114 38.166 38.000 0.088 0.000 1.407 171 I HN 0.548 nan 8.210 nan 0.000 0.497 172 R N 3.670 124.415 120.500 0.409 0.000 2.590 172 R HA 0.300 4.642 4.340 0.003 0.000 0.274 172 R C 1.048 177.559 176.300 0.352 0.000 1.061 172 R CA 1.095 57.393 56.100 0.329 0.000 1.081 172 R CB 0.503 30.960 30.300 0.261 0.000 0.984 172 R HN 0.965 nan 8.270 nan 0.000 0.448 173 G N 2.598 111.555 108.800 0.263 0.000 2.194 173 G HA2 -0.236 3.726 3.960 0.003 0.000 0.236 173 G HA3 -0.236 3.726 3.960 0.003 0.000 0.236 173 G C -0.246 174.805 174.900 0.251 0.000 0.987 173 G CA -0.168 45.072 45.100 0.234 0.000 0.635 173 G HN 0.465 nan 8.290 nan 0.000 0.520 174 L N 1.227 122.611 121.223 0.269 0.000 2.381 174 L HA 0.681 5.023 4.340 0.003 0.000 0.268 174 L C 0.520 177.550 176.870 0.267 0.000 0.997 174 L CA -0.958 54.008 54.840 0.210 0.000 0.818 174 L CB 2.176 44.272 42.059 0.063 0.000 1.310 174 L HN 0.074 nan 8.230 nan 0.000 0.416 175 S N 1.809 117.624 115.700 0.190 0.000 2.585 175 S HA 0.456 4.928 4.470 0.003 0.000 0.273 175 S C 0.035 174.756 174.600 0.203 0.000 1.339 175 S CA -0.555 57.727 58.200 0.136 0.000 1.028 175 S CB 0.569 63.812 63.200 0.072 0.000 0.906 175 S HN 0.286 nan 8.310 nan 0.000 0.528 176 L N 2.972 124.198 121.223 0.005 0.000 2.466 176 L HA 0.213 4.555 4.340 0.003 0.000 0.257 176 L C -1.389 175.477 176.870 -0.006 0.000 1.189 176 L CA -1.847 52.934 54.840 -0.097 0.000 0.813 176 L CB -0.033 41.920 42.059 -0.176 0.000 1.118 176 L HN 0.423 nan 8.230 nan 0.000 0.471 177 P HA -0.161 nan 4.420 nan 0.000 0.218 177 P C -1.561 175.763 177.300 0.041 0.000 1.150 177 P CA 1.520 64.652 63.100 0.053 0.000 0.841 177 P CB -0.709 31.017 31.700 0.044 0.000 0.784 178 P HA -0.080 nan 4.420 nan 0.000 0.218 178 P C 1.003 178.361 177.300 0.097 0.000 1.149 178 P CA 1.953 65.083 63.100 0.051 0.000 0.817 178 P CB -0.365 31.353 31.700 0.030 0.000 0.785 179 A N -1.706 121.122 122.820 0.012 0.000 2.419 179 A HA 0.150 4.472 4.320 0.003 0.000 0.233 179 A C 0.851 178.484 177.584 0.082 0.000 1.217 179 A CA -0.097 51.990 52.037 0.083 0.000 0.944 179 A CB -0.906 18.050 19.000 -0.074 0.000 1.025 179 A HN 0.341 nan 8.150 nan 0.000 0.524 180 C N 1.887 121.228 119.300 0.069 0.000 2.653 180 C HA 0.560 5.022 4.460 0.003 0.000 0.421 180 C C 1.166 176.202 174.990 0.076 0.000 1.334 180 C CA -0.083 58.984 59.018 0.082 0.000 1.885 180 C CB -0.847 26.953 27.740 0.101 0.000 2.645 180 C HN 0.599 nan 8.230 nan 0.000 0.601 181 T N 1.349 115.944 114.554 0.068 0.000 2.754 181 T HA 0.290 4.642 4.350 0.003 0.000 0.286 181 T C 1.152 175.879 174.700 0.046 0.000 0.997 181 T CA -0.364 61.772 62.100 0.059 0.000 0.982 181 T CB 0.500 69.401 68.868 0.055 0.000 1.027 181 T HN 0.796 nan 8.240 nan 0.000 0.529 182 R N 0.134 120.658 120.500 0.039 0.000 2.081 182 R HA -0.054 4.288 4.340 0.003 0.000 0.235 182 R C 2.793 179.102 176.300 0.015 0.000 1.131 182 R CA 1.346 57.462 56.100 0.027 0.000 0.960 182 R CB -0.929 29.387 30.300 0.026 0.000 0.856 182 R HN 0.817 nan 8.270 nan 0.000 0.436 183 A N 1.203 124.035 122.820 0.019 0.000 1.877 183 A HA -0.199 4.122 4.320 0.003 0.000 0.216 183 A C 1.922 179.508 177.584 0.003 0.000 1.186 183 A CA 1.373 53.417 52.037 0.012 0.000 0.620 183 A CB -0.375 18.640 19.000 0.024 0.000 0.822 183 A HN 0.311 nan 8.150 nan 0.000 0.443 184 E N -0.911 119.298 120.200 0.015 0.000 2.058 184 E HA -0.223 4.129 4.350 0.003 0.000 0.194 184 E C 2.367 178.939 176.600 -0.047 0.000 0.997 184 E CA 1.241 57.642 56.400 0.003 0.000 0.801 184 E CB -0.173 29.550 29.700 0.038 0.000 0.746 184 E HN 0.558 nan 8.360 nan 0.000 0.450 185 R N 0.854 121.341 120.500 -0.021 0.000 2.075 185 R HA -0.107 4.234 4.340 0.003 0.000 0.232 185 R C 2.275 178.535 176.300 -0.068 0.000 1.126 185 R CA 1.250 57.328 56.100 -0.035 0.000 0.963 185 R CB 0.022 30.328 30.300 0.010 0.000 0.858 185 R HN 0.006 nan 8.270 nan 0.000 0.435 186 R N -0.027 120.443 120.500 -0.051 0.000 2.127 186 R HA -0.169 4.173 4.340 0.003 0.000 0.238 186 R C 2.149 178.383 176.300 -0.108 0.000 1.134 186 R CA 1.686 57.748 56.100 -0.064 0.000 0.975 186 R CB -0.153 30.122 30.300 -0.041 0.000 0.865 186 R HN 0.235 nan 8.270 nan 0.000 0.447 187 E N 0.292 120.420 120.200 -0.120 0.000 2.072 187 E HA -0.119 4.233 4.350 0.003 0.000 0.191 187 E C 1.735 178.136 176.600 -0.333 0.000 0.985 187 E CA 1.075 57.367 56.400 -0.180 0.000 0.801 187 E CB 0.017 29.643 29.700 -0.123 0.000 0.750 187 E HN 0.039 nan 8.360 nan 0.000 0.452 188 V N 1.072 120.780 119.914 -0.342 0.000 2.343 188 V HA -0.256 3.866 4.120 0.003 0.000 0.247 188 V C 2.442 178.364 176.094 -0.288 0.000 1.051 188 V CA 2.258 64.303 62.300 -0.426 0.000 1.036 188 V CB -0.604 30.924 31.823 -0.492 0.000 0.654 188 V HN 0.425 nan 8.190 nan 0.000 0.451 189 E N 0.503 120.588 120.200 -0.190 0.000 2.051 189 E HA -0.303 4.049 4.350 0.003 0.000 0.192 189 E C 2.082 178.533 176.600 -0.248 0.000 0.991 189 E CA 1.842 58.156 56.400 -0.144 0.000 0.799 189 E CB -0.194 29.453 29.700 -0.087 0.000 0.748 189 E HN 0.637 nan 8.360 nan 0.000 0.449 190 N N -0.195 118.361 118.700 -0.240 0.000 2.120 190 N HA -0.150 4.591 4.740 0.003 0.000 0.188 190 N C 1.791 177.145 175.510 -0.260 0.000 1.024 190 N CA 1.553 54.463 53.050 -0.234 0.000 0.852 190 N CB -0.105 38.281 38.487 -0.167 0.000 1.003 190 N HN 0.041 nan 8.380 nan 0.000 0.424 191 V N 0.701 120.397 119.914 -0.362 0.000 2.287 191 V HA -0.238 3.884 4.120 0.003 0.000 0.248 191 V C 2.349 178.253 176.094 -0.316 0.000 1.053 191 V CA 1.931 63.953 62.300 -0.463 0.000 1.027 191 V CB -1.194 30.053 31.823 -0.959 0.000 0.646 191 V HN 0.491 nan 8.190 nan 0.000 0.447 192 A N -0.018 122.640 122.820 -0.270 0.000 1.845 192 A HA -0.194 4.128 4.320 0.003 0.000 0.215 192 A C 2.188 179.655 177.584 -0.194 0.000 1.195 192 A CA 2.080 54.013 52.037 -0.174 0.000 0.616 192 A CB -0.640 18.323 19.000 -0.061 0.000 0.832 192 A HN 0.454 nan 8.150 nan 0.000 0.443 193 I N -0.263 120.142 120.570 -0.275 0.000 2.113 193 I HA -0.330 3.842 4.170 0.003 0.000 0.242 193 I C 2.679 178.680 176.117 -0.192 0.000 1.064 193 I CA 2.101 63.205 61.300 -0.325 0.000 1.320 193 I CB -0.748 36.965 38.000 -0.480 0.000 1.028 193 I HN 0.322 nan 8.210 nan 0.000 0.406 194 T N 0.572 115.020 114.554 -0.176 0.000 2.708 194 T HA -0.178 4.174 4.350 0.003 0.000 0.266 194 T C 1.985 176.623 174.700 -0.104 0.000 1.037 194 T CA 1.508 63.539 62.100 -0.116 0.000 1.146 194 T CB -0.378 68.433 68.868 -0.095 0.000 0.865 194 T HN 0.515 nan 8.240 nan 0.000 0.435 195 A N 1.166 123.908 122.820 -0.131 0.000 1.898 195 A HA 0.069 4.391 4.320 0.003 0.000 0.216 195 A C 2.273 179.759 177.584 -0.164 0.000 1.181 195 A CA 1.089 53.051 52.037 -0.126 0.000 0.620 195 A CB -0.755 18.166 19.000 -0.132 0.000 0.819 195 A HN 0.487 nan 8.150 nan 0.000 0.442 196 L N -0.731 120.346 121.223 -0.243 0.000 2.217 196 L HA -0.122 4.219 4.340 0.003 0.000 0.211 196 L C 2.319 179.089 176.870 -0.167 0.000 1.107 196 L CA 0.991 55.583 54.840 -0.413 0.000 0.783 196 L CB -0.570 40.993 42.059 -0.827 0.000 0.919 196 L HN 0.460 nan 8.230 nan 0.000 0.442 197 E N 0.422 120.589 120.200 -0.054 0.000 2.204 197 E HA -0.157 4.195 4.350 0.003 0.000 0.195 197 E C 2.123 178.739 176.600 0.027 0.000 0.990 197 E CA 0.941 57.363 56.400 0.036 0.000 0.821 197 E CB -0.173 29.534 29.700 0.012 0.000 0.750 197 E HN 0.549 nan 8.360 nan 0.000 0.477 198 G N 0.737 109.525 108.800 -0.019 0.000 2.744 198 G HA2 -0.027 3.935 3.960 0.003 0.000 0.211 198 G HA3 -0.027 3.935 3.960 0.003 0.000 0.211 198 G C 0.621 175.515 174.900 -0.009 0.000 1.143 198 G CA -0.193 44.898 45.100 -0.016 0.000 0.788 198 G HN 0.029 nan 8.290 nan 0.000 0.534 199 L N 0.556 121.777 121.223 -0.004 0.000 2.453 199 L HA 0.321 4.663 4.340 0.003 0.000 0.272 199 L C 0.315 177.226 176.870 0.069 0.000 1.182 199 L CA 0.367 55.221 54.840 0.023 0.000 0.858 199 L CB 0.867 42.960 42.059 0.056 0.000 1.120 199 L HN 0.071 nan 8.230 nan 0.000 0.474 200 K N 1.170 121.596 120.400 0.043 0.000 2.466 200 K HA 0.710 5.032 4.320 0.003 0.000 0.260 200 K C 0.194 176.820 176.600 0.042 0.000 1.011 200 K CA -0.270 56.048 56.287 0.052 0.000 0.871 200 K CB 2.016 34.535 32.500 0.031 0.000 1.404 200 K HN 0.705 nan 8.250 nan 0.000 0.450 201 G N 1.647 110.483 108.800 0.059 0.000 2.527 201 G HA2 -0.329 3.633 3.960 0.003 0.000 0.268 201 G HA3 -0.329 3.633 3.960 0.003 0.000 0.268 201 G C 0.254 175.194 174.900 0.065 0.000 1.175 201 G CA 0.620 45.749 45.100 0.050 0.000 0.962 201 G HN 0.872 nan 8.290 nan 0.000 0.560 202 D N 0.981 121.401 120.400 0.035 0.000 2.363 202 D HA 0.091 4.733 4.640 0.003 0.000 0.226 202 D C 2.193 178.506 176.300 0.022 0.000 1.020 202 D CA 0.895 54.919 54.000 0.041 0.000 0.892 202 D CB -0.108 40.707 40.800 0.025 0.000 0.900 202 D HN 0.508 nan 8.370 nan 0.000 0.531 203 L N -0.076 121.156 121.223 0.014 0.000 2.585 203 L HA 0.333 4.675 4.340 0.003 0.000 0.226 203 L C 1.208 178.199 176.870 0.201 0.000 1.113 203 L CA -0.336 54.553 54.840 0.083 0.000 0.876 203 L CB -0.014 42.021 42.059 -0.041 0.000 1.072 203 L HN -0.048 nan 8.230 nan 0.000 0.468 204 A N 0.491 123.343 122.820 0.053 0.000 2.498 204 A HA 0.532 4.854 4.320 0.003 0.000 0.239 204 A C 0.586 177.831 177.584 -0.566 0.000 1.068 204 A CA 0.808 52.832 52.037 -0.022 0.000 0.766 204 A CB 0.104 19.171 19.000 0.112 0.000 1.003 204 A HN 0.331 nan 8.150 nan 0.000 0.497 205 G N 1.254 109.781 108.800 -0.455 0.000 2.578 205 G HA2 0.592 4.554 3.960 0.003 0.000 0.302 205 G HA3 0.592 4.554 3.960 0.003 0.000 0.302 205 G C -1.200 173.441 174.900 -0.432 0.000 1.243 205 G CA -0.895 43.637 45.100 -0.946 0.000 0.843 205 G HN 0.794 nan 8.290 nan 0.000 0.486 206 R N -0.947 119.121 120.500 -0.721 0.000 2.744 206 R HA 0.460 4.801 4.340 0.003 0.000 0.279 206 R C -1.745 174.210 176.300 -0.575 0.000 0.977 206 R CA -0.757 55.039 56.100 -0.507 0.000 0.906 206 R CB 2.758 32.657 30.300 -0.668 0.000 1.197 206 R HN 0.559 nan 8.270 nan 0.000 0.463 207 Y N 1.825 121.981 120.300 -0.239 0.000 2.308 207 Y HA 0.327 4.878 4.550 0.003 0.000 0.329 207 Y C -1.192 174.517 175.900 -0.319 0.000 1.111 207 Y CA -0.327 57.761 58.100 -0.020 0.000 1.179 207 Y CB 0.816 39.367 38.460 0.152 0.000 1.201 207 Y HN 0.443 nan 8.280 nan 0.000 0.483 208 Y N 4.541 124.650 120.300 -0.319 0.000 2.326 208 Y HA 0.386 4.937 4.550 0.003 0.000 0.329 208 Y C -0.377 175.390 175.900 -0.221 0.000 0.973 208 Y CA -1.392 56.615 58.100 -0.154 0.000 1.162 208 Y CB 1.144 39.506 38.460 -0.164 0.000 1.147 208 Y HN 0.398 nan 8.280 nan 0.000 0.456 209 K N 3.713 124.238 120.400 0.209 0.000 2.368 209 K HA 0.213 4.535 4.320 0.003 0.000 0.282 209 K C 0.751 177.388 176.600 0.062 0.000 1.035 209 K CA -0.200 56.213 56.287 0.210 0.000 0.973 209 K CB 0.978 33.617 32.500 0.232 0.000 0.957 209 K HN 0.762 nan 8.250 nan 0.000 0.474 210 L N 1.678 122.891 121.223 -0.016 0.000 2.131 210 L HA -0.205 4.137 4.340 0.003 0.000 0.210 210 L C 2.284 179.092 176.870 -0.103 0.000 1.092 210 L CA 1.346 56.127 54.840 -0.099 0.000 0.759 210 L CB -0.608 41.312 42.059 -0.231 0.000 0.903 210 L HN 0.734 nan 8.230 nan 0.000 0.435 211 S N -0.863 114.782 115.700 -0.092 0.000 2.507 211 S HA -0.141 4.330 4.470 0.003 0.000 0.235 211 S C 1.459 176.048 174.600 -0.018 0.000 0.988 211 S CA 0.836 58.994 58.200 -0.070 0.000 0.944 211 S CB -0.110 63.053 63.200 -0.062 0.000 0.762 211 S HN 0.502 nan 8.310 nan 0.000 0.526 212 E N -0.069 120.136 120.200 0.008 0.000 2.489 212 E HA 0.346 4.698 4.350 0.003 0.000 0.204 212 E C 0.199 176.818 176.600 0.033 0.000 1.006 212 E CA -0.179 56.238 56.400 0.028 0.000 0.936 212 E CB 0.262 29.991 29.700 0.048 0.000 1.002 212 E HN 0.533 nan 8.360 nan 0.000 0.488 213 M N 1.302 120.915 119.600 0.021 0.000 2.255 213 M HA 0.127 4.609 4.480 0.003 0.000 0.336 213 M C 0.564 176.869 176.300 0.009 0.000 1.135 213 M CA -0.162 55.148 55.300 0.016 0.000 1.145 213 M CB 1.078 33.672 32.600 -0.010 0.000 1.473 213 M HN 0.011 nan 8.290 nan 0.000 0.462 214 T N -0.876 113.684 114.554 0.009 0.000 2.849 214 T HA 0.330 4.682 4.350 0.003 0.000 0.284 214 T C 1.124 175.827 174.700 0.006 0.000 1.004 214 T CA -0.047 62.059 62.100 0.009 0.000 1.021 214 T CB 1.137 70.009 68.868 0.008 0.000 1.013 214 T HN 0.755 nan 8.240 nan 0.000 0.527 215 E N -0.012 120.196 120.200 0.014 0.000 2.077 215 E HA -0.166 4.186 4.350 0.003 0.000 0.193 215 E C 2.539 179.139 176.600 -0.001 0.000 0.989 215 E CA 1.935 58.345 56.400 0.017 0.000 0.800 215 E CB -1.432 28.283 29.700 0.024 0.000 0.746 215 E HN 0.874 nan 8.360 nan 0.000 0.452 216 Q N 0.392 120.188 119.800 -0.006 0.000 2.119 216 Q HA -0.152 4.190 4.340 0.003 0.000 0.201 216 Q C 1.918 177.902 176.000 -0.026 0.000 0.972 216 Q CA 1.547 57.341 55.803 -0.015 0.000 0.847 216 Q CB -0.717 28.014 28.738 -0.011 0.000 0.903 216 Q HN 0.710 nan 8.270 nan 0.000 0.433 217 D N 1.024 121.409 120.400 -0.026 0.000 2.104 217 D HA -0.153 4.488 4.640 0.003 0.000 0.194 217 D C 2.229 178.488 176.300 -0.068 0.000 0.994 217 D CA 2.028 56.001 54.000 -0.044 0.000 0.830 217 D CB -0.339 40.441 40.800 -0.034 0.000 0.959 217 D HN 0.656 nan 8.370 nan 0.000 0.452 218 Q N -0.289 119.475 119.800 -0.058 0.000 2.046 218 Q HA -0.174 4.168 4.340 0.003 0.000 0.200 218 Q C 2.171 178.122 176.000 -0.082 0.000 0.975 218 Q CA 1.095 56.849 55.803 -0.080 0.000 0.836 218 Q CB -0.098 28.620 28.738 -0.033 0.000 0.896 218 Q HN 0.129 nan 8.270 nan 0.000 0.428 219 Q N 1.148 120.916 119.800 -0.053 0.000 2.096 219 Q HA -0.183 4.159 4.340 0.003 0.000 0.204 219 Q C 1.899 177.857 176.000 -0.070 0.000 0.982 219 Q CA 1.602 57.371 55.803 -0.056 0.000 0.850 219 Q CB -0.132 28.583 28.738 -0.038 0.000 0.901 219 Q HN 0.191 nan 8.270 nan 0.000 0.422 220 R N -0.457 120.007 120.500 -0.060 0.000 2.096 220 R HA -0.155 4.187 4.340 0.003 0.000 0.240 220 R C 2.079 178.348 176.300 -0.053 0.000 1.139 220 R CA 1.764 57.831 56.100 -0.055 0.000 0.952 220 R CB -0.394 29.880 30.300 -0.042 0.000 0.854 220 R HN 0.380 nan 8.270 nan 0.000 0.436 221 L N 0.243 121.434 121.223 -0.052 0.000 2.156 221 L HA -0.123 4.219 4.340 0.003 0.000 0.208 221 L C 2.427 179.264 176.870 -0.055 0.000 1.095 221 L CA 0.834 55.672 54.840 -0.004 0.000 0.770 221 L CB -0.316 41.714 42.059 -0.047 0.000 0.914 221 L HN 0.275 nan 8.230 nan 0.000 0.439 222 I N -0.001 120.498 120.570 -0.117 0.000 2.163 222 I HA -0.266 3.906 4.170 0.003 0.000 0.240 222 I C 2.136 178.153 176.117 -0.166 0.000 1.081 222 I CA 1.229 62.453 61.300 -0.126 0.000 1.353 222 I CB -0.334 37.596 38.000 -0.117 0.000 1.054 222 I HN 0.221 nan 8.210 nan 0.000 0.407 223 D N 0.892 121.174 120.400 -0.196 0.000 2.117 223 D HA -0.173 4.469 4.640 0.003 0.000 0.197 223 D C 1.503 177.453 176.300 -0.584 0.000 0.987 223 D CA 1.250 55.068 54.000 -0.304 0.000 0.829 223 D CB -0.413 40.278 40.800 -0.182 0.000 0.961 223 D HN 0.307 nan 8.370 nan 0.000 0.460 224 D N -0.194 119.959 120.400 -0.412 0.000 2.363 224 D HA -0.068 4.573 4.640 0.003 0.000 0.226 224 D C 0.260 176.077 176.300 -0.807 0.000 1.020 224 D CA 0.329 54.029 54.000 -0.501 0.000 0.892 224 D CB -0.056 40.683 40.800 -0.101 0.000 0.900 224 D HN 0.326 nan 8.370 nan 0.000 0.531 225 H N -1.904 116.966 119.070 -0.334 0.000 3.080 225 H HA -0.196 4.362 4.556 0.003 0.000 0.254 225 H C 0.341 175.555 175.328 -0.191 0.000 1.179 225 H CA 0.485 56.381 56.048 -0.252 0.000 1.144 225 H CB -2.300 27.305 29.762 -0.260 0.000 1.261 225 H HN 0.347 nan 8.280 nan 0.000 0.333 226 F N 0.109 120.158 119.950 0.166 0.000 2.645 226 F HA 0.359 4.888 4.527 0.003 0.000 0.300 226 F C 0.654 176.642 175.800 0.313 0.000 1.115 226 F CA -0.292 57.826 58.000 0.197 0.000 1.355 226 F CB 0.840 39.840 39.000 0.001 0.000 1.026 226 F HN -0.006 nan 8.300 nan 0.000 0.536 227 L N 0.210 121.607 121.223 0.291 0.000 2.549 227 L HA 0.427 4.769 4.340 0.003 0.000 0.259 227 L C -0.631 175.783 176.870 -0.760 0.000 0.934 227 L CA -1.481 53.151 54.840 -0.347 0.000 0.865 227 L CB 0.757 42.561 42.059 -0.426 0.000 1.352 227 L HN 0.030 nan 8.230 nan 0.000 0.410 228 F N 0.453 119.498 119.950 -1.508 0.000 2.545 228 F HA 0.543 5.072 4.527 0.003 0.000 0.348 228 F C 0.883 176.427 175.800 -0.427 0.000 1.163 228 F CA -0.004 57.324 58.000 -1.120 0.000 1.331 228 F CB -0.916 37.425 39.000 -1.100 0.000 1.138 228 F HN 0.752 nan 8.300 nan 0.000 0.602 229 D N 2.360 122.734 120.400 -0.044 0.000 2.372 229 D HA 0.212 4.854 4.640 0.003 0.000 0.243 229 D C -0.044 176.255 176.300 -0.002 0.000 1.121 229 D CA -0.748 53.229 54.000 -0.037 0.000 0.898 229 D CB 0.193 40.965 40.800 -0.046 0.000 1.202 229 D HN 0.717 nan 8.370 nan 0.000 0.428 230 K N 1.918 122.222 120.400 -0.160 0.000 2.484 230 K HA 0.208 4.530 4.320 0.003 0.000 0.280 230 K C -2.053 174.233 176.600 -0.523 0.000 1.013 230 K CA -0.702 55.216 56.287 -0.615 0.000 1.029 230 K CB 0.611 32.717 32.500 -0.657 0.000 0.902 230 K HN 0.438 nan 8.250 nan 0.000 0.481 231 P HA -0.028 nan 4.420 nan 0.000 0.263 231 P C 0.477 177.603 177.300 -0.290 0.000 1.601 231 P CA -0.008 62.865 63.100 -0.378 0.000 1.161 231 P CB 0.206 31.690 31.700 -0.360 0.000 1.730 232 V N 0.686 120.476 119.914 -0.207 0.000 3.431 232 V HA 0.094 4.216 4.120 0.003 0.000 0.253 232 V C 1.148 177.186 176.094 -0.094 0.000 1.184 232 V CA 0.254 62.468 62.300 -0.144 0.000 1.104 232 V CB -0.766 30.983 31.823 -0.124 0.000 0.799 232 V HN 0.382 nan 8.190 nan 0.000 0.462 233 S N 3.192 118.843 115.700 -0.083 0.000 2.626 233 S HA 0.101 4.573 4.470 0.003 0.000 0.303 233 S C -0.497 174.075 174.600 -0.046 0.000 1.256 233 S CA -0.086 58.083 58.200 -0.053 0.000 1.069 233 S CB 0.847 64.024 63.200 -0.039 0.000 0.807 233 S HN 0.526 nan 8.310 nan 0.000 0.500 234 P HA -0.075 nan 4.420 nan 0.000 0.221 234 P C 1.458 178.746 177.300 -0.019 0.000 1.150 234 P CA 0.535 63.617 63.100 -0.029 0.000 0.800 234 P CB 0.019 31.702 31.700 -0.028 0.000 0.787 235 L N -1.019 120.195 121.223 -0.015 0.000 2.079 235 L HA -0.146 4.196 4.340 0.003 0.000 0.210 235 L C 2.680 179.552 176.870 0.003 0.000 1.081 235 L CA 1.736 56.575 54.840 -0.002 0.000 0.752 235 L CB -1.640 40.420 42.059 0.003 0.000 0.896 235 L HN -0.062 nan 8.230 nan 0.000 0.433 236 L N -1.817 119.401 121.223 -0.008 0.000 2.145 236 L HA -0.083 4.258 4.340 0.003 0.000 0.201 236 L C 2.524 179.390 176.870 -0.007 0.000 1.075 236 L CA 1.258 56.094 54.840 -0.007 0.000 0.773 236 L CB -0.839 41.202 42.059 -0.030 0.000 0.936 236 L HN 0.367 nan 8.230 nan 0.000 0.451 237 T N -3.381 111.159 114.554 -0.023 0.000 2.821 237 T HA -0.187 4.165 4.350 0.003 0.000 0.267 237 T C 1.841 176.541 174.700 0.001 0.000 1.046 237 T CA 1.211 63.300 62.100 -0.018 0.000 1.139 237 T CB -0.939 67.909 68.868 -0.034 0.000 0.871 237 T HN 0.323 nan 8.240 nan 0.000 0.454 238 C N 1.701 121.001 119.300 -0.000 0.000 2.456 238 C HA 0.523 4.985 4.460 0.003 0.000 0.279 238 C C 3.191 178.192 174.990 0.019 0.000 1.427 238 C CA -0.063 58.958 59.018 0.005 0.000 1.778 238 C CB -1.568 26.171 27.740 -0.001 0.000 1.842 238 C HN 0.744 nan 8.230 nan 0.000 0.531 239 A N -0.115 122.723 122.820 0.030 0.000 2.208 239 A HA 0.424 4.746 4.320 0.003 0.000 0.209 239 A C 1.808 179.437 177.584 0.076 0.000 1.161 239 A CA 1.108 53.178 52.037 0.056 0.000 0.782 239 A CB -0.700 18.332 19.000 0.053 0.000 0.816 239 A HN 1.150 nan 8.150 nan 0.000 0.477 240 G N -1.219 107.616 108.800 0.059 0.000 2.176 240 G HA2 -0.290 3.672 3.960 0.003 0.000 0.252 240 G HA3 -0.290 3.672 3.960 0.003 0.000 0.252 240 G C 0.534 175.477 174.900 0.071 0.000 1.024 240 G CA 0.621 45.763 45.100 0.071 0.000 0.755 240 G HN 0.431 nan 8.290 nan 0.000 0.507 241 M N -0.363 119.269 119.600 0.053 0.000 2.428 241 M HA 0.391 4.873 4.480 0.003 0.000 0.239 241 M C 2.110 178.448 176.300 0.063 0.000 1.121 241 M CA 0.961 56.293 55.300 0.053 0.000 1.019 241 M CB 0.609 33.228 32.600 0.032 0.000 1.485 241 M HN 0.455 nan 8.290 nan 0.000 0.484 242 A N 0.214 123.064 122.820 0.051 0.000 2.348 242 A HA 0.261 4.583 4.320 0.003 0.000 0.224 242 A C 0.577 178.252 177.584 0.152 0.000 1.227 242 A CA -0.341 51.731 52.037 0.059 0.000 0.885 242 A CB 0.004 18.975 19.000 -0.049 0.000 0.933 242 A HN 0.288 nan 8.150 nan 0.000 0.506 243 R N 1.465 122.042 120.500 0.129 0.000 2.570 243 R HA 0.184 4.526 4.340 0.003 0.000 0.277 243 R C -0.270 176.121 176.300 0.152 0.000 1.039 243 R CA 0.576 56.750 56.100 0.123 0.000 1.065 243 R CB 0.065 30.422 30.300 0.095 0.000 0.964 243 R HN 0.377 nan 8.270 nan 0.000 0.428 244 D N 0.201 120.683 120.400 0.137 0.000 3.059 244 D HA -0.249 4.393 4.640 0.003 0.000 0.220 244 D C -0.528 175.858 176.300 0.143 0.000 1.169 244 D CA 0.891 54.960 54.000 0.114 0.000 0.902 244 D CB -1.266 39.577 40.800 0.073 0.000 1.116 244 D HN 0.548 nan 8.370 nan 0.000 0.417 245 W N 2.541 123.858 121.300 0.028 0.000 2.223 245 W HA 0.199 4.861 4.660 0.003 0.000 0.334 245 W C -1.226 175.318 176.519 0.042 0.000 1.334 245 W CA -0.527 56.839 57.345 0.034 0.000 1.246 245 W CB 0.530 30.008 29.460 0.029 0.000 1.184 245 W HN -0.086 nan 8.180 nan 0.000 0.563 246 P HA -0.015 nan 4.420 nan 0.000 0.259 246 P C -0.390 176.605 177.300 -0.508 0.000 1.530 246 P CA -0.007 62.423 63.100 -1.117 0.000 1.022 246 P CB 0.006 30.958 31.700 -1.248 0.000 1.514 247 D N 1.644 121.906 120.400 -0.230 0.000 2.472 247 D HA 0.090 4.732 4.640 0.003 0.000 0.248 247 D C 0.934 177.180 176.300 -0.090 0.000 1.174 247 D CA 1.116 55.050 54.000 -0.110 0.000 0.883 247 D CB 0.465 41.243 40.800 -0.038 0.000 1.149 247 D HN 0.217 nan 8.370 nan 0.000 0.488 248 A N 3.198 125.986 122.820 -0.053 0.000 3.021 248 A HA -0.279 4.043 4.320 0.003 0.000 0.257 248 A C 0.397 177.998 177.584 0.030 0.000 1.277 248 A CA 1.052 53.086 52.037 -0.005 0.000 1.012 248 A CB -1.278 17.713 19.000 -0.015 0.000 1.147 248 A HN 0.614 nan 8.150 nan 0.000 0.861 249 R N -0.448 120.032 120.500 -0.033 0.000 2.486 249 R HA 0.691 5.033 4.340 0.003 0.000 0.286 249 R C 0.696 177.076 176.300 0.132 0.000 0.999 249 R CA 0.917 57.031 56.100 0.023 0.000 0.993 249 R CB 1.508 31.726 30.300 -0.136 0.000 1.084 249 R HN 1.154 nan 8.270 nan 0.000 0.487 250 G N 0.645 109.582 108.800 0.228 0.000 2.559 250 G HA2 0.496 4.458 3.960 0.003 0.000 0.291 250 G HA3 0.496 4.458 3.960 0.003 0.000 0.291 250 G C -1.768 173.150 174.900 0.030 0.000 1.424 250 G CA -0.614 44.497 45.100 0.019 0.000 0.786 250 G HN 0.540 nan 8.290 nan 0.000 0.485 251 I N -0.385 120.072 120.570 -0.189 0.000 2.533 251 I HA 0.749 4.921 4.170 0.003 0.000 0.290 251 I C -1.634 174.470 176.117 -0.022 0.000 1.056 251 I CA -1.239 60.109 61.300 0.080 0.000 1.057 251 I CB 1.884 39.966 38.000 0.136 0.000 1.240 251 I HN 0.721 nan 8.210 nan 0.000 0.423 252 W N 8.186 129.461 121.300 -0.042 0.000 2.689 252 W HA 0.657 5.319 4.660 0.003 0.000 0.340 252 W C -1.390 175.174 176.519 0.075 0.000 1.060 252 W CA -0.041 57.291 57.345 -0.021 0.000 1.218 252 W CB 0.988 30.497 29.460 0.081 0.000 1.410 252 W HN 0.668 nan 8.180 nan 0.000 0.528 253 H N 1.528 120.115 119.070 -0.805 0.000 3.046 253 H HA 0.425 4.983 4.556 0.003 0.000 0.361 253 H C -0.551 173.925 175.328 -1.420 0.000 1.235 253 H CA -1.317 54.188 56.048 -0.905 0.000 1.146 253 H CB 0.319 29.874 29.762 -0.345 0.000 1.859 253 H HN 0.452 nan 8.280 nan 0.000 0.548 254 N N 0.505 118.743 118.700 -0.769 0.000 2.326 254 N HA -0.033 4.709 4.740 0.003 0.000 0.239 254 N C 0.332 175.715 175.510 -0.212 0.000 1.301 254 N CA -0.194 52.536 53.050 -0.533 0.000 0.909 254 N CB 0.323 38.735 38.487 -0.125 0.000 1.156 254 N HN 0.792 nan 8.380 nan 0.000 0.462 255 Y N -1.796 118.497 120.300 -0.013 0.000 2.165 255 Y HA -0.160 4.392 4.550 0.003 0.000 0.286 255 Y C 2.533 178.407 175.900 -0.044 0.000 1.155 255 Y CA 1.755 59.861 58.100 0.010 0.000 1.164 255 Y CB -0.808 37.654 38.460 0.003 0.000 0.978 255 Y HN 0.741 nan 8.280 nan 0.000 0.513 256 D N 0.469 120.920 120.400 0.086 0.000 2.378 256 D HA -0.009 4.633 4.640 0.003 0.000 0.227 256 D C 1.020 177.247 176.300 -0.123 0.000 1.012 256 D CA 0.744 54.744 54.000 0.000 0.000 0.905 256 D CB -0.550 40.273 40.800 0.038 0.000 0.895 256 D HN 0.229 nan 8.370 nan 0.000 0.532 257 K N -1.011 119.250 120.400 -0.231 0.000 3.130 257 K HA -0.199 4.123 4.320 0.003 0.000 0.282 257 K C 1.503 177.991 176.600 -0.187 0.000 1.145 257 K CA 1.390 57.383 56.287 -0.490 0.000 0.831 257 K CB -2.877 29.025 32.500 -0.996 0.000 1.226 257 K HN 0.744 nan 8.250 nan 0.000 0.478 258 T N -3.130 111.426 114.554 0.003 0.000 3.044 258 T HA 0.219 4.571 4.350 0.003 0.000 0.250 258 T C 0.267 175.126 174.700 0.266 0.000 1.081 258 T CA -0.112 62.067 62.100 0.132 0.000 1.040 258 T CB 0.018 68.962 68.868 0.126 0.000 0.962 258 T HN 0.178 nan 8.240 nan 0.000 0.506 259 F N 1.870 121.861 119.950 0.067 0.000 2.553 259 F HA 0.666 5.195 4.527 0.003 0.000 0.335 259 F C -1.811 174.116 175.800 0.211 0.000 1.148 259 F CA -2.068 56.028 58.000 0.159 0.000 0.963 259 F CB 1.167 40.292 39.000 0.208 0.000 1.217 259 F HN -0.105 nan 8.300 nan 0.000 0.441 260 L N 6.269 127.418 121.223 -0.122 0.000 2.333 260 L HA 0.649 4.990 4.340 0.003 0.000 0.269 260 L C -0.729 176.047 176.870 -0.156 0.000 1.010 260 L CA -0.672 54.163 54.840 -0.009 0.000 0.818 260 L CB 2.064 44.136 42.059 0.022 0.000 1.306 260 L HN 0.415 nan 8.230 nan 0.000 0.430 261 I N 0.993 121.654 120.570 0.151 0.000 2.500 261 I HA 0.261 4.433 4.170 0.003 0.000 0.286 261 I C -1.296 175.020 176.117 0.332 0.000 1.063 261 I CA -0.445 60.909 61.300 0.090 0.000 1.062 261 I CB 1.555 39.612 38.000 0.096 0.000 1.223 261 I HN 0.416 nan 8.210 nan 0.000 0.435 262 W N 7.020 128.442 121.300 0.203 0.000 2.316 262 W HA 0.456 5.118 4.660 0.003 0.000 0.311 262 W C -0.398 176.244 176.519 0.204 0.000 1.217 262 W CA -0.967 56.566 57.345 0.314 0.000 1.199 262 W CB 0.551 30.279 29.460 0.446 0.000 1.202 262 W HN 0.168 nan 8.180 nan 0.000 0.528 263 I N 4.649 125.482 120.570 0.439 0.000 2.378 263 I HA 0.210 4.382 4.170 0.003 0.000 0.291 263 I C 0.479 176.693 176.117 0.161 0.000 0.992 263 I CA -0.538 60.931 61.300 0.281 0.000 1.154 263 I CB 0.830 39.040 38.000 0.350 0.000 1.315 263 I HN 0.398 nan 8.210 nan 0.000 0.448 264 N N 3.098 121.867 118.700 0.115 0.000 2.741 264 N HA -0.218 4.524 4.740 0.003 0.000 0.250 264 N C 0.822 176.311 175.510 -0.036 0.000 1.115 264 N CA 1.039 54.129 53.050 0.066 0.000 0.724 264 N CB -0.690 37.832 38.487 0.058 0.000 1.090 264 N HN 0.775 nan 8.380 nan 0.000 0.558 265 E N 1.051 121.152 120.200 -0.164 0.000 2.066 265 E HA 0.126 4.478 4.350 0.003 0.000 0.207 265 E C 1.144 177.679 176.600 -0.110 0.000 0.937 265 E CA 1.151 57.344 56.400 -0.344 0.000 0.906 265 E CB -0.149 28.888 29.700 -1.104 0.000 0.986 265 E HN 0.324 nan 8.360 nan 0.000 0.490 266 E N 0.396 120.567 120.200 -0.048 0.000 2.385 266 E HA 0.194 4.546 4.350 0.003 0.000 0.194 266 E C -0.421 176.197 176.600 0.030 0.000 1.013 266 E CA 0.523 56.935 56.400 0.020 0.000 0.866 266 E CB 0.430 30.177 29.700 0.079 0.000 0.832 266 E HN 0.132 nan 8.360 nan 0.000 0.500 267 D N -2.561 117.862 120.400 0.039 0.000 2.665 267 D HA 0.145 4.787 4.640 0.003 0.000 0.287 267 D C 0.367 176.724 176.300 0.095 0.000 1.266 267 D CA -0.570 53.438 54.000 0.013 0.000 0.830 267 D CB 0.489 41.291 40.800 0.004 0.000 1.356 267 D HN -0.047 nan 8.370 nan 0.000 0.437 268 H N -0.306 118.780 119.070 0.027 0.000 2.265 268 H HA -0.074 4.484 4.556 0.003 0.000 0.295 268 H C 0.733 176.085 175.328 0.040 0.000 1.084 268 H CA 1.666 57.729 56.048 0.025 0.000 1.261 268 H CB 0.312 30.088 29.762 0.023 0.000 1.360 268 H HN 0.307 nan 8.280 nan 0.000 0.487 269 T N -1.143 113.509 114.554 0.164 0.000 2.912 269 T HA 0.514 4.866 4.350 0.003 0.000 0.299 269 T C -0.635 174.092 174.700 0.045 0.000 1.052 269 T CA -1.260 60.902 62.100 0.102 0.000 0.996 269 T CB 2.956 71.852 68.868 0.046 0.000 1.070 269 T HN 0.018 nan 8.240 nan 0.000 0.465 270 R N 2.158 122.702 120.500 0.073 0.000 2.337 270 R HA 0.535 4.877 4.340 0.003 0.000 0.319 270 R C -1.019 175.180 176.300 -0.169 0.000 0.954 270 R CA -0.747 55.337 56.100 -0.027 0.000 0.840 270 R CB 1.645 31.977 30.300 0.054 0.000 1.164 270 R HN 0.653 nan 8.270 nan 0.000 0.472 271 V N 5.995 125.797 119.914 -0.188 0.000 2.364 271 V HA 0.421 4.543 4.120 0.003 0.000 0.272 271 V C 0.516 176.484 176.094 -0.210 0.000 1.036 271 V CA -0.462 61.669 62.300 -0.281 0.000 0.880 271 V CB 1.099 32.755 31.823 -0.277 0.000 0.991 271 V HN 0.529 nan 8.190 nan 0.000 0.460 272 I N 3.910 124.267 120.570 -0.354 0.000 2.389 272 I HA 0.375 4.547 4.170 0.003 0.000 0.288 272 I C 0.164 176.242 176.117 -0.065 0.000 0.999 272 I CA -0.014 61.163 61.300 -0.206 0.000 1.129 272 I CB 1.970 39.741 38.000 -0.383 0.000 1.288 272 I HN 0.548 nan 8.210 nan 0.000 0.444 273 S N 8.499 124.323 115.700 0.207 0.000 2.429 273 S HA 0.816 5.288 4.470 0.003 0.000 0.302 273 S C -0.428 174.285 174.600 0.188 0.000 1.115 273 S CA -0.613 57.789 58.200 0.336 0.000 1.095 273 S CB 0.344 63.859 63.200 0.524 0.000 0.987 273 S HN 0.616 nan 8.310 nan 0.000 0.474 274 M N 2.916 122.624 119.600 0.181 0.000 2.683 274 M HA 0.745 5.227 4.480 0.003 0.000 0.274 274 M C -1.516 174.879 176.300 0.157 0.000 1.272 274 M CA -0.753 54.633 55.300 0.142 0.000 0.833 274 M CB 1.982 34.656 32.600 0.123 0.000 1.708 274 M HN 0.474 nan 8.290 nan 0.000 0.463 275 E N -0.193 120.084 120.200 0.129 0.000 2.388 275 E HA 0.494 4.846 4.350 0.003 0.000 0.280 275 E C -1.447 175.209 176.600 0.094 0.000 1.019 275 E CA -0.778 55.694 56.400 0.119 0.000 0.806 275 E CB 2.324 32.080 29.700 0.095 0.000 1.246 275 E HN 0.809 nan 8.360 nan 0.000 0.443 276 K N 0.536 120.991 120.400 0.092 0.000 2.237 276 K HA 0.674 4.996 4.320 0.003 0.000 0.270 276 K C 0.604 177.234 176.600 0.049 0.000 1.015 276 K CA 0.559 56.886 56.287 0.065 0.000 0.949 276 K CB 0.518 33.058 32.500 0.067 0.000 0.976 276 K HN 0.939 nan 8.250 nan 0.000 0.472 277 G N -0.512 108.309 108.800 0.035 0.000 2.466 277 G HA2 0.294 4.256 3.960 0.003 0.000 0.218 277 G HA3 0.294 4.256 3.960 0.003 0.000 0.218 277 G C 0.727 175.640 174.900 0.023 0.000 1.237 277 G CA 0.433 45.550 45.100 0.027 0.000 0.954 277 G HN 1.818 nan 8.290 nan 0.000 0.580 278 G N -0.531 108.283 108.800 0.023 0.000 4.596 278 G HA2 0.386 4.348 3.960 0.003 0.000 0.276 278 G HA3 0.386 4.348 3.960 0.003 0.000 0.276 278 G C 0.176 175.088 174.900 0.022 0.000 1.013 278 G CA 0.790 45.900 45.100 0.017 0.000 0.778 278 G HN 0.856 nan 8.290 nan 0.000 0.389 279 N N 1.321 120.041 118.700 0.032 0.000 2.819 279 N HA 0.091 4.832 4.740 0.003 0.000 0.284 279 N C 1.796 177.336 175.510 0.051 0.000 1.196 279 N CA -0.474 52.600 53.050 0.039 0.000 1.114 279 N CB 0.258 38.771 38.487 0.044 0.000 1.437 279 N HN 0.135 nan 8.380 nan 0.000 0.518 280 M N 3.284 122.908 119.600 0.038 0.000 2.279 280 M HA -0.152 4.330 4.480 0.003 0.000 0.264 280 M C 2.316 178.672 176.300 0.093 0.000 1.062 280 M CA 1.724 57.049 55.300 0.043 0.000 1.099 280 M CB -0.403 32.193 32.600 -0.006 0.000 1.394 280 M HN 0.419 nan 8.290 nan 0.000 0.426 281 K N 0.191 120.643 120.400 0.086 0.000 2.057 281 K HA -0.156 4.166 4.320 0.003 0.000 0.207 281 K C 2.215 178.906 176.600 0.150 0.000 1.049 281 K CA 2.019 58.381 56.287 0.125 0.000 0.931 281 K CB -0.989 31.561 32.500 0.083 0.000 0.714 281 K HN 0.642 nan 8.250 nan 0.000 0.440 282 R N -0.323 120.243 120.500 0.109 0.000 2.057 282 R HA -0.016 4.326 4.340 0.003 0.000 0.229 282 R C 2.355 178.728 176.300 0.122 0.000 1.136 282 R CA 1.256 57.413 56.100 0.095 0.000 0.952 282 R CB -0.559 29.784 30.300 0.071 0.000 0.848 282 R HN 0.176 nan 8.270 nan 0.000 0.430 283 V N 1.024 121.021 119.914 0.138 0.000 2.277 283 V HA -0.306 3.816 4.120 0.003 0.000 0.253 283 V C 2.086 178.330 176.094 0.249 0.000 1.067 283 V CA 2.225 64.629 62.300 0.173 0.000 1.047 283 V CB -0.633 31.273 31.823 0.138 0.000 0.649 283 V HN 0.361 nan 8.190 nan 0.000 0.447 284 F N 1.476 121.470 119.950 0.074 0.000 2.206 284 F HA -0.053 4.476 4.527 0.003 0.000 0.298 284 F C 2.417 178.325 175.800 0.179 0.000 1.090 284 F CA 1.781 59.839 58.000 0.096 0.000 1.323 284 F CB -0.858 38.154 39.000 0.019 0.000 1.028 284 F HN 0.279 nan 8.300 nan 0.000 0.492 285 E N 0.937 121.178 120.200 0.068 0.000 2.058 285 E HA -0.285 4.067 4.350 0.003 0.000 0.194 285 E C 2.374 178.929 176.600 -0.075 0.000 0.997 285 E CA 1.789 58.162 56.400 -0.045 0.000 0.801 285 E CB -1.018 28.695 29.700 0.021 0.000 0.746 285 E HN 0.527 nan 8.360 nan 0.000 0.450 286 R N -1.518 118.982 120.500 -0.001 0.000 2.075 286 R HA -0.006 4.336 4.340 0.003 0.000 0.232 286 R C 2.304 178.557 176.300 -0.080 0.000 1.126 286 R CA 1.392 57.457 56.100 -0.058 0.000 0.963 286 R CB -0.485 29.825 30.300 0.016 0.000 0.858 286 R HN 0.475 nan 8.270 nan 0.000 0.435 287 F N 1.031 120.967 119.950 -0.024 0.000 2.043 287 F HA -0.351 4.178 4.527 0.003 0.000 0.297 287 F C 2.235 177.985 175.800 -0.083 0.000 1.121 287 F CA 1.967 60.025 58.000 0.096 0.000 1.199 287 F CB -0.736 38.315 39.000 0.084 0.000 0.968 287 F HN 0.071 nan 8.300 nan 0.000 0.478 288 C N 0.644 119.828 119.300 -0.193 0.000 2.413 288 C HA -0.146 4.315 4.460 0.003 0.000 0.276 288 C C 2.862 177.689 174.990 -0.272 0.000 1.248 288 C CA 1.463 60.282 59.018 -0.332 0.000 1.742 288 C CB -1.398 26.085 27.740 -0.428 0.000 2.017 288 C HN 0.560 nan 8.230 nan 0.000 0.481 289 R N 0.728 121.082 120.500 -0.243 0.000 2.062 289 R HA -0.040 4.302 4.340 0.003 0.000 0.229 289 R C 2.351 178.482 176.300 -0.282 0.000 1.128 289 R CA 1.782 57.750 56.100 -0.221 0.000 0.960 289 R CB -0.712 29.473 30.300 -0.192 0.000 0.855 289 R HN 0.516 nan 8.270 nan 0.000 0.432 290 G N 1.175 109.699 108.800 -0.461 0.000 2.418 290 G HA2 -0.260 3.702 3.960 0.003 0.000 0.217 290 G HA3 -0.260 3.702 3.960 0.003 0.000 0.217 290 G C 1.273 176.057 174.900 -0.192 0.000 1.158 290 G CA 0.598 45.308 45.100 -0.651 0.000 0.771 290 G HN 0.265 nan 8.290 nan 0.000 0.545 291 L N 0.952 122.076 121.223 -0.166 0.000 2.046 291 L HA -0.003 4.339 4.340 0.003 0.000 0.208 291 L C 2.998 179.818 176.870 -0.083 0.000 1.077 291 L CA 1.930 56.674 54.840 -0.159 0.000 0.747 291 L CB -0.555 41.203 42.059 -0.501 0.000 0.896 291 L HN 0.127 nan 8.230 nan 0.000 0.432 292 K N -1.087 119.238 120.400 -0.124 0.000 2.097 292 K HA -0.075 4.247 4.320 0.003 0.000 0.205 292 K C 2.049 178.604 176.600 -0.074 0.000 1.050 292 K CA 1.110 57.350 56.287 -0.078 0.000 0.938 292 K CB -0.441 32.004 32.500 -0.092 0.000 0.718 292 K HN 0.448 nan 8.250 nan 0.000 0.442 293 E N 0.314 120.454 120.200 -0.100 0.000 2.072 293 E HA -0.071 4.281 4.350 0.003 0.000 0.191 293 E C 2.159 178.712 176.600 -0.079 0.000 0.985 293 E CA 1.046 57.389 56.400 -0.095 0.000 0.801 293 E CB -0.571 29.057 29.700 -0.119 0.000 0.750 293 E HN 0.205 nan 8.360 nan 0.000 0.452 294 V N 1.399 121.284 119.914 -0.049 0.000 2.287 294 V HA -0.271 3.851 4.120 0.003 0.000 0.248 294 V C 2.493 178.560 176.094 -0.045 0.000 1.053 294 V CA 2.187 64.471 62.300 -0.028 0.000 1.027 294 V CB -0.468 31.386 31.823 0.052 0.000 0.646 294 V HN 0.303 nan 8.190 nan 0.000 0.447 295 E N 0.197 120.380 120.200 -0.028 0.000 2.058 295 E HA -0.291 4.061 4.350 0.003 0.000 0.194 295 E C 2.472 178.934 176.600 -0.231 0.000 0.997 295 E CA 1.680 57.919 56.400 -0.270 0.000 0.801 295 E CB -0.198 29.428 29.700 -0.122 0.000 0.746 295 E HN 0.457 nan 8.360 nan 0.000 0.450 296 R N 0.190 120.612 120.500 -0.131 0.000 2.096 296 R HA -0.144 4.198 4.340 0.003 0.000 0.235 296 R C 2.387 178.629 176.300 -0.097 0.000 1.127 296 R CA 1.255 57.291 56.100 -0.106 0.000 0.968 296 R CB -0.180 30.072 30.300 -0.080 0.000 0.861 296 R HN 0.260 nan 8.270 nan 0.000 0.440 297 L N 0.807 121.973 121.223 -0.095 0.000 2.044 297 L HA -0.134 4.208 4.340 0.003 0.000 0.205 297 L C 2.554 179.384 176.870 -0.066 0.000 1.075 297 L CA 1.285 56.079 54.840 -0.077 0.000 0.747 297 L CB -0.471 41.537 42.059 -0.085 0.000 0.903 297 L HN 0.334 nan 8.230 nan 0.000 0.435 298 I N -2.622 117.890 120.570 -0.096 0.000 2.394 298 I HA -0.256 3.916 4.170 0.003 0.000 0.251 298 I C 2.275 178.401 176.117 0.014 0.000 1.136 298 I CA 1.373 62.645 61.300 -0.047 0.000 1.425 298 I CB -0.410 37.520 38.000 -0.116 0.000 1.079 298 I HN 0.292 nan 8.210 nan 0.000 0.425 299 Q N 0.968 120.714 119.800 -0.090 0.000 2.230 299 Q HA -0.193 4.148 4.340 0.003 0.000 0.202 299 Q C 2.141 178.112 176.000 -0.047 0.000 0.963 299 Q CA 1.491 57.247 55.803 -0.079 0.000 0.866 299 Q CB -0.107 28.554 28.738 -0.128 0.000 0.931 299 Q HN 0.668 nan 8.270 nan 0.000 0.452 300 E N 0.462 120.638 120.200 -0.039 0.000 2.153 300 E HA -0.166 4.186 4.350 0.003 0.000 0.194 300 E C 1.257 177.854 176.600 -0.005 0.000 0.988 300 E CA 0.651 57.034 56.400 -0.028 0.000 0.811 300 E CB 0.328 30.010 29.700 -0.030 0.000 0.746 300 E HN 0.062 nan 8.360 nan 0.000 0.466 301 R N -0.892 119.636 120.500 0.048 0.000 2.320 301 R HA 0.129 4.470 4.340 0.003 0.000 0.211 301 R C 1.118 177.428 176.300 0.017 0.000 0.931 301 R CA 0.703 56.863 56.100 0.099 0.000 1.071 301 R CB 0.350 30.790 30.300 0.232 0.000 1.025 301 R HN 0.334 nan 8.270 nan 0.000 0.495 302 G N -0.187 108.575 108.800 -0.064 0.000 2.157 302 G HA2 -0.226 3.736 3.960 0.003 0.000 0.239 302 G HA3 -0.226 3.736 3.960 0.003 0.000 0.239 302 G C -0.485 174.205 174.900 -0.350 0.000 0.982 302 G CA -0.187 44.774 45.100 -0.231 0.000 0.650 302 G HN 0.264 nan 8.290 nan 0.000 0.527 303 W N 1.012 122.263 121.300 -0.081 0.000 2.449 303 W HA 0.715 5.376 4.660 0.002 0.000 0.331 303 W C 0.587 177.033 176.519 -0.123 0.000 1.119 303 W CA -0.714 56.586 57.345 -0.075 0.000 1.240 303 W CB 0.862 30.280 29.460 -0.069 0.000 1.251 303 W HN 0.129 nan 8.180 nan 0.000 0.576 304 E N 1.130 121.432 120.200 0.170 0.000 2.263 304 E HA 0.440 4.792 4.350 0.003 0.000 0.264 304 E C -1.093 175.630 176.600 0.205 0.000 0.923 304 E CA -1.185 55.254 56.400 0.065 0.000 0.802 304 E CB 1.510 31.268 29.700 0.096 0.000 1.228 304 E HN 0.043 nan 8.360 nan 0.000 0.417 305 F N 1.067 121.149 119.950 0.221 0.000 2.418 305 F HA 0.212 4.741 4.527 0.003 0.000 0.341 305 F C 0.881 176.860 175.800 0.298 0.000 1.120 305 F CA -0.585 57.579 58.000 0.273 0.000 1.232 305 F CB 0.337 39.549 39.000 0.354 0.000 1.175 305 F HN 0.221 nan 8.300 nan 0.000 0.569 306 M N 2.912 122.804 119.600 0.487 0.000 2.251 306 M HA 0.073 4.555 4.480 0.003 0.000 0.346 306 M C -1.004 175.515 176.300 0.365 0.000 1.499 306 M CA 0.645 56.143 55.300 0.331 0.000 1.128 306 M CB 0.083 32.810 32.600 0.211 0.000 1.809 306 M HN 0.702 nan 8.290 nan 0.000 0.464 307 W N 5.925 127.244 121.300 0.031 0.000 3.425 307 W HA 0.481 5.143 4.660 0.003 0.000 0.318 307 W C -1.669 174.769 176.519 -0.135 0.000 1.201 307 W CA -0.544 56.693 57.345 -0.180 0.000 1.212 307 W CB 1.242 30.482 29.460 -0.366 0.000 1.355 307 W HN 0.732 nan 8.180 nan 0.000 0.515 308 N N 1.532 119.516 118.700 -1.193 0.000 2.647 308 N HA 0.272 5.014 4.740 0.003 0.000 0.266 308 N C 0.444 174.830 175.510 -1.873 0.000 1.373 308 N CA -0.317 51.913 53.050 -1.366 0.000 0.807 308 N CB 1.349 39.517 38.487 -0.531 0.000 1.513 308 N HN 0.596 nan 8.380 nan 0.000 0.505 309 E N -0.325 119.142 120.200 -1.221 0.000 2.153 309 E HA -0.162 4.190 4.350 0.003 0.000 0.194 309 E C 0.807 177.230 176.600 -0.295 0.000 0.988 309 E CA 0.712 56.758 56.400 -0.591 0.000 0.811 309 E CB -0.042 29.575 29.700 -0.138 0.000 0.746 309 E HN 0.399 nan 8.360 nan 0.000 0.466 310 R N 0.576 120.911 120.500 -0.274 0.000 2.075 310 R HA 0.134 4.476 4.340 0.003 0.000 0.226 310 R C 2.368 178.626 176.300 -0.069 0.000 1.114 310 R CA 0.793 56.843 56.100 -0.083 0.000 0.972 310 R CB -0.385 29.863 30.300 -0.086 0.000 0.869 310 R HN 0.316 nan 8.270 nan 0.000 0.437 311 L N -0.364 120.673 121.223 -0.310 0.000 2.590 311 L HA 0.205 4.547 4.340 0.003 0.000 0.227 311 L C 1.251 177.786 176.870 -0.559 0.000 1.099 311 L CA 0.338 54.940 54.840 -0.398 0.000 0.872 311 L CB -0.176 41.583 42.059 -0.499 0.000 1.088 311 L HN 0.330 nan 8.230 nan 0.000 0.479 312 G N 0.115 108.512 108.800 -0.672 0.000 2.556 312 G HA2 -0.354 3.607 3.960 0.003 0.000 0.283 312 G HA3 -0.354 3.607 3.960 0.003 0.000 0.283 312 G C -0.393 174.089 174.900 -0.697 0.000 1.177 312 G CA -0.067 44.608 45.100 -0.708 0.000 0.978 312 G HN 0.104 nan 8.290 nan 0.000 0.554 313 Y N 0.677 120.896 120.300 -0.134 0.000 2.335 313 Y HA 0.568 5.119 4.550 0.003 0.000 0.331 313 Y C 1.231 177.023 175.900 -0.179 0.000 1.094 313 Y CA -0.150 57.935 58.100 -0.026 0.000 1.253 313 Y CB 0.692 39.167 38.460 0.025 0.000 1.203 313 Y HN 0.447 nan 8.280 nan 0.000 0.508 314 I N 5.366 125.934 120.570 -0.003 0.000 2.342 314 I HA 0.296 4.468 4.170 0.003 0.000 0.291 314 I C -0.329 175.771 176.117 -0.028 0.000 1.010 314 I CA 0.032 61.257 61.300 -0.126 0.000 1.308 314 I CB 0.502 38.433 38.000 -0.115 0.000 1.400 314 I HN 0.437 nan 8.210 nan 0.000 0.488 315 L N 4.175 125.379 121.223 -0.032 0.000 2.277 315 L HA 0.427 4.769 4.340 0.003 0.000 0.254 315 L C 1.180 178.095 176.870 0.076 0.000 1.044 315 L CA -0.629 54.209 54.840 -0.003 0.000 0.842 315 L CB 1.885 43.939 42.059 -0.007 0.000 1.422 315 L HN 0.482 nan 8.230 nan 0.000 0.422 316 T N -0.989 113.583 114.554 0.030 0.000 2.652 316 T HA -0.173 4.179 4.350 0.003 0.000 0.267 316 T C 0.561 175.342 174.700 0.135 0.000 1.039 316 T CA 1.119 63.246 62.100 0.046 0.000 1.153 316 T CB -0.124 68.752 68.868 0.013 0.000 0.863 316 T HN 0.502 nan 8.240 nan 0.000 0.428 317 C N 2.812 122.196 119.300 0.140 0.000 2.369 317 C HA 0.351 4.813 4.460 0.003 0.000 0.358 317 C C -1.263 173.878 174.990 0.251 0.000 1.274 317 C CA -2.176 56.954 59.018 0.186 0.000 1.935 317 C CB 0.890 28.709 27.740 0.131 0.000 2.431 317 C HN 0.326 nan 8.230 nan 0.000 0.545 318 P HA -0.131 nan 4.420 nan 0.000 0.221 318 P C 1.504 179.030 177.300 0.376 0.000 1.145 318 P CA 1.791 65.123 63.100 0.388 0.000 0.795 318 P CB -0.028 31.967 31.700 0.492 0.000 0.775 319 S N -1.826 114.028 115.700 0.257 0.000 2.474 319 S HA -0.059 4.413 4.470 0.003 0.000 0.235 319 S C 1.389 176.154 174.600 0.275 0.000 0.997 319 S CA 0.823 59.165 58.200 0.237 0.000 0.949 319 S CB -0.870 62.390 63.200 0.100 0.000 0.766 319 S HN 0.098 nan 8.310 nan 0.000 0.517 320 N N 0.883 119.676 118.700 0.155 0.000 2.275 320 N HA 0.398 5.140 4.740 0.003 0.000 0.236 320 N C -0.251 175.234 175.510 -0.041 0.000 1.154 320 N CA -0.072 53.011 53.050 0.056 0.000 0.866 320 N CB 0.307 38.823 38.487 0.048 0.000 1.093 320 N HN 0.425 nan 8.380 nan 0.000 0.515 321 L N -0.754 120.402 121.223 -0.113 0.000 2.479 321 L HA 0.338 4.680 4.340 0.003 0.000 0.248 321 L C 1.777 178.394 176.870 -0.421 0.000 1.205 321 L CA 0.393 55.063 54.840 -0.283 0.000 0.817 321 L CB 0.252 42.096 42.059 -0.359 0.000 1.162 321 L HN 0.289 nan 8.230 nan 0.000 0.486 322 G N 0.176 108.651 108.800 -0.542 0.000 4.886 322 G HA2 -0.396 3.566 3.960 0.003 0.000 0.305 322 G HA3 -0.396 3.566 3.960 0.003 0.000 0.305 322 G C 0.827 175.455 174.900 -0.452 0.000 1.483 322 G CA 0.705 45.221 45.100 -0.975 0.000 1.029 322 G HN 0.758 nan 8.290 nan 0.000 0.746 323 T N -1.342 113.108 114.554 -0.173 0.000 2.990 323 T HA 0.455 4.807 4.350 0.003 0.000 0.249 323 T C 2.685 177.425 174.700 0.067 0.000 1.039 323 T CA 1.716 63.891 62.100 0.124 0.000 1.036 323 T CB 0.416 69.378 68.868 0.157 0.000 0.994 323 T HN 2.585 nan 8.240 nan 0.000 0.489 324 G N 1.712 110.501 108.800 -0.017 0.000 2.200 324 G HA2 -0.272 3.690 3.960 0.003 0.000 0.267 324 G HA3 -0.272 3.690 3.960 0.003 0.000 0.267 324 G C -0.010 174.900 174.900 0.016 0.000 0.993 324 G CA 0.629 45.726 45.100 -0.006 0.000 0.701 324 G HN 0.798 nan 8.290 nan 0.000 0.524 325 L N -0.050 121.186 121.223 0.021 0.000 2.281 325 L HA 0.697 5.039 4.340 0.003 0.000 0.285 325 L C 0.603 177.450 176.870 -0.038 0.000 1.074 325 L CA -0.920 53.922 54.840 0.003 0.000 0.817 325 L CB 0.734 42.804 42.059 0.018 0.000 1.168 325 L HN 0.178 nan 8.230 nan 0.000 0.434 326 R N 4.831 125.293 120.500 -0.064 0.000 2.358 326 R HA 0.587 4.929 4.340 0.003 0.000 0.309 326 R C -1.039 175.192 176.300 -0.115 0.000 1.026 326 R CA -0.402 55.657 56.100 -0.068 0.000 0.909 326 R CB 1.226 31.505 30.300 -0.035 0.000 1.153 326 R HN 0.743 nan 8.270 nan 0.000 0.515 327 A N 2.542 125.279 122.820 -0.138 0.000 2.301 327 A HA 0.756 5.078 4.320 0.003 0.000 0.298 327 A C -0.121 177.401 177.584 -0.102 0.000 1.185 327 A CA -0.126 51.819 52.037 -0.153 0.000 0.830 327 A CB 1.322 20.196 19.000 -0.211 0.000 1.112 327 A HN 0.833 nan 8.150 nan 0.000 0.508 328 G N -0.311 108.439 108.800 -0.082 0.000 2.749 328 G HA2 0.767 4.729 3.960 0.003 0.000 0.300 328 G HA3 0.767 4.729 3.960 0.003 0.000 0.300 328 G C -0.705 174.165 174.900 -0.050 0.000 1.352 328 G CA 0.152 45.215 45.100 -0.061 0.000 0.789 328 G HN 1.933 nan 8.290 nan 0.000 0.509 370 I N 2.631 123.180 120.570 -0.035 0.000 2.406 370 I HA 0.564 4.736 4.170 0.003 0.000 0.290 370 I C 0.303 176.399 176.117 -0.035 0.000 0.999 370 I CA -0.691 60.590 61.300 -0.030 0.000 1.124 370 I CB 1.043 39.028 38.000 -0.025 0.000 1.289 370 I HN 0.458 nan 8.210 nan 0.000 0.441 371 S N 5.009 120.689 115.700 -0.033 0.000 2.595 371 S HA 0.508 4.980 4.470 0.003 0.000 0.281 371 S C -0.516 174.066 174.600 -0.032 0.000 1.117 371 S CA -1.022 57.154 58.200 -0.040 0.000 0.873 371 S CB 2.100 65.276 63.200 -0.040 0.000 1.108 371 S HN 0.627 nan 8.310 nan 0.000 0.477 372 N N 1.252 119.929 118.700 -0.040 0.000 2.292 372 N HA -0.088 4.653 4.740 0.003 0.000 0.258 372 N C 0.466 175.972 175.510 -0.007 0.000 1.261 372 N CA -0.094 52.940 53.050 -0.027 0.000 0.845 372 N CB 0.329 38.792 38.487 -0.040 0.000 1.064 372 N HN 0.830 nan 8.380 nan 0.000 0.471 373 I N -0.244 120.331 120.570 0.009 0.000 3.226 373 I HA -0.018 4.154 4.170 0.003 0.000 0.277 373 I C 0.257 176.411 176.117 0.063 0.000 1.243 373 I CA -0.021 61.297 61.300 0.029 0.000 1.459 373 I CB -0.023 37.991 38.000 0.023 0.000 1.093 373 I HN 0.486 nan 8.210 nan 0.000 0.453 374 D N 1.283 121.713 120.400 0.049 0.000 2.424 374 D HA 0.048 4.690 4.640 0.003 0.000 0.244 374 D C 0.749 177.071 176.300 0.037 0.000 1.134 374 D CA 0.569 54.605 54.000 0.061 0.000 0.881 374 D CB 1.091 41.909 40.800 0.030 0.000 1.191 374 D HN 0.245 nan 8.370 nan 0.000 0.445 375 R N 1.814 122.319 120.500 0.009 0.000 2.851 375 R HA 0.316 4.658 4.340 0.003 0.000 0.177 375 R C 0.269 176.432 176.300 -0.228 0.000 0.888 375 R CA -0.294 55.756 56.100 -0.085 0.000 1.326 375 R CB 0.622 30.890 30.300 -0.054 0.000 1.668 375 R HN 0.413 nan 8.270 nan 0.000 0.575 376 I N -0.588 119.719 120.570 -0.438 0.000 2.750 376 I HA 0.425 4.597 4.170 0.003 0.000 0.308 376 I C 0.513 176.394 176.117 -0.394 0.000 1.016 376 I CA 0.360 61.295 61.300 -0.608 0.000 1.098 376 I CB 2.014 39.384 38.000 -1.050 0.000 1.279 376 I HN 0.454 nan 8.210 nan 0.000 0.454 377 G N 4.263 112.903 108.800 -0.266 0.000 2.234 377 G HA2 -0.255 3.707 3.960 0.003 0.000 0.260 377 G HA3 -0.255 3.707 3.960 0.003 0.000 0.260 377 G C 0.262 175.194 174.900 0.053 0.000 0.987 377 G CA 0.054 45.146 45.100 -0.014 0.000 0.625 377 G HN 0.600 nan 8.290 nan 0.000 0.532 378 R N 0.525 121.052 120.500 0.045 0.000 2.628 378 R HA 0.584 4.925 4.340 0.003 0.000 0.288 378 R C 0.591 176.917 176.300 0.045 0.000 0.980 378 R CA 0.057 56.170 56.100 0.022 0.000 0.891 378 R CB 1.769 32.083 30.300 0.022 0.000 1.188 378 R HN 0.445 nan 8.270 nan 0.000 0.450 379 S N 1.057 116.750 115.700 -0.013 0.000 2.596 379 S HA 0.010 4.482 4.470 0.003 0.000 0.260 379 S C 0.791 175.446 174.600 0.091 0.000 1.336 379 S CA -0.331 57.885 58.200 0.027 0.000 0.993 379 S CB 0.937 64.147 63.200 0.016 0.000 0.923 379 S HN 0.611 nan 8.310 nan 0.000 0.567 380 E N 0.632 120.941 120.200 0.181 0.000 2.110 380 E HA -0.055 4.297 4.350 0.003 0.000 0.193 380 E C 1.940 178.552 176.600 0.020 0.000 0.988 380 E CA 1.172 57.691 56.400 0.199 0.000 0.804 380 E CB -0.567 29.415 29.700 0.469 0.000 0.745 380 E HN 0.479 nan 8.360 nan 0.000 0.458 381 V N 1.025 121.010 119.914 0.118 0.000 2.237 381 V HA -0.288 3.834 4.120 0.003 0.000 0.245 381 V C 1.994 178.026 176.094 -0.102 0.000 1.046 381 V CA 2.106 64.408 62.300 0.002 0.000 1.007 381 V CB -0.497 31.410 31.823 0.140 0.000 0.638 381 V HN 0.264 nan 8.190 nan 0.000 0.445 382 E N -0.057 120.123 120.200 -0.035 0.000 2.097 382 E HA -0.257 4.095 4.350 0.003 0.000 0.196 382 E C 2.179 178.734 176.600 -0.075 0.000 1.000 382 E CA 1.574 57.948 56.400 -0.042 0.000 0.804 382 E CB -0.264 29.428 29.700 -0.014 0.000 0.740 382 E HN 0.494 nan 8.360 nan 0.000 0.454 383 L N 0.229 121.401 121.223 -0.084 0.000 2.141 383 L HA -0.139 4.203 4.340 0.003 0.000 0.209 383 L C 2.329 179.092 176.870 -0.178 0.000 1.094 383 L CA 0.553 55.333 54.840 -0.100 0.000 0.763 383 L CB -0.114 41.905 42.059 -0.068 0.000 0.908 383 L HN 0.065 nan 8.230 nan 0.000 0.437 384 V N -0.973 118.753 119.914 -0.313 0.000 2.535 384 V HA -0.196 3.926 4.120 0.003 0.000 0.246 384 V C 2.304 178.232 176.094 -0.276 0.000 1.045 384 V CA 1.118 63.165 62.300 -0.421 0.000 1.058 384 V CB -0.231 31.032 31.823 -0.935 0.000 0.689 384 V HN 0.369 nan 8.190 nan 0.000 0.461 385 Q N 0.394 120.062 119.800 -0.219 0.000 2.124 385 Q HA -0.167 4.175 4.340 0.003 0.000 0.202 385 Q C 2.031 177.977 176.000 -0.090 0.000 0.977 385 Q CA 1.851 57.579 55.803 -0.125 0.000 0.850 385 Q CB -0.385 28.304 28.738 -0.082 0.000 0.901 385 Q HN 0.464 nan 8.270 nan 0.000 0.429 386 I N -0.341 120.177 120.570 -0.088 0.000 2.151 386 I HA -0.256 3.916 4.170 0.003 0.000 0.243 386 I C 2.082 178.159 176.117 -0.066 0.000 1.080 386 I CA 1.140 62.403 61.300 -0.063 0.000 1.339 386 I CB -1.063 36.905 38.000 -0.054 0.000 1.039 386 I HN 0.098 nan 8.210 nan 0.000 0.409 387 V N 0.785 120.644 119.914 -0.092 0.000 2.626 387 V HA -0.201 3.921 4.120 0.003 0.000 0.252 387 V C 2.387 178.437 176.094 -0.074 0.000 1.067 387 V CA 1.230 63.479 62.300 -0.085 0.000 1.081 387 V CB -0.277 31.479 31.823 -0.111 0.000 0.686 387 V HN 0.304 nan 8.190 nan 0.000 0.468 388 I N -0.052 120.468 120.570 -0.083 0.000 2.439 388 I HA -0.114 4.058 4.170 0.003 0.000 0.251 388 I C 0.582 176.674 176.117 -0.040 0.000 1.139 388 I CA 1.004 62.268 61.300 -0.060 0.000 1.438 388 I CB -0.164 37.798 38.000 -0.063 0.000 1.085 388 I HN 0.292 nan 8.210 nan 0.000 0.427 389 D N 2.136 122.511 120.400 -0.041 0.000 2.713 389 D HA 0.388 5.030 4.640 0.003 0.000 0.229 389 D C 0.288 176.571 176.300 -0.027 0.000 1.136 389 D CA 0.372 54.355 54.000 -0.029 0.000 1.010 389 D CB 0.182 40.967 40.800 -0.026 0.000 1.084 389 D HN 0.360 nan 8.370 nan 0.000 0.495 390 G N 0.000 108.784 108.800 -0.026 0.000 5.446 390 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 390 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 390 G CA 0.000 45.086 45.100 -0.024 0.000 0.502 390 G HN 0.000 nan 8.290 nan 0.000 0.925