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 3irv_1_A DATA FIRST_RESID 36 DATA SEQUENCE MSKPLVRWPI NPLRTAVIVV DMQKVFCEPT GALYVKSTAD IVQPIQKLLQ DATA SEQUENCE AARAAQVMVI YLRHIVRGDG SDTGRMRDLY PNVDQILARH DPDVEVIEAL DATA SEQUENCE APQSDDVIVD KLFYSGFHNT DLDTVLRARD VDTIIVCGTV TNVCCETTIR DATA SEQUENCE DGVHREYKVI ALSDANAAMD YPDVGFGAVS AADVQRISLT TIAYEFGEVT DATA SEQUENCE TTAEVIRRIE SAY 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 36 M HA 0.000 nan 4.480 nan 0.000 0.227 36 M C 0.000 176.318 176.300 0.030 0.000 1.140 36 M CA 0.000 55.333 55.300 0.054 0.000 0.988 36 M CB 0.000 32.615 32.600 0.026 0.000 1.302 37 S N 1.487 117.210 115.700 0.038 0.000 2.559 37 S HA 0.341 4.811 4.470 -0.000 0.000 0.226 37 S C 0.008 174.588 174.600 -0.034 0.000 1.030 37 S CA -0.218 57.987 58.200 0.007 0.000 0.956 37 S CB 0.170 63.386 63.200 0.027 0.000 0.900 37 S HN 0.664 nan 8.310 nan 0.000 0.510 38 K N 1.352 121.706 120.400 -0.076 0.000 2.385 38 K HA 0.714 5.034 4.320 -0.000 0.000 0.248 38 K C -3.279 173.237 176.600 -0.140 0.000 0.955 38 K CA -1.981 54.229 56.287 -0.129 0.000 0.816 38 K CB 1.141 33.519 32.500 -0.204 0.000 1.250 38 K HN -0.086 nan 8.250 nan 0.000 0.434 39 P HA 0.169 nan 4.420 nan 0.000 0.276 39 P C -0.333 176.871 177.300 -0.160 0.000 1.244 39 P CA -0.568 62.457 63.100 -0.124 0.000 0.801 39 P CB 0.657 32.290 31.700 -0.111 0.000 1.006 40 L N 0.856 121.997 121.223 -0.138 0.000 2.483 40 L HA 0.113 4.453 4.340 -0.000 0.000 0.276 40 L C 0.516 177.255 176.870 -0.218 0.000 1.213 40 L CA -0.383 54.363 54.840 -0.157 0.000 0.843 40 L CB 0.268 42.260 42.059 -0.113 0.000 1.107 40 L HN 0.117 nan 8.230 nan 0.000 0.487 41 V N 3.912 123.650 119.914 -0.294 0.000 2.509 41 V HA 0.425 4.545 4.120 -0.000 0.000 0.284 41 V C 0.150 175.922 176.094 -0.537 0.000 1.047 41 V CA -0.641 61.364 62.300 -0.491 0.000 0.952 41 V CB 1.362 32.778 31.823 -0.679 0.000 0.988 41 V HN 0.639 nan 8.190 nan 0.000 0.469 42 R N 3.152 123.323 120.500 -0.549 0.000 2.561 42 R HA 0.378 4.718 4.340 -0.000 0.000 0.297 42 R C -1.627 174.459 176.300 -0.357 0.000 0.969 42 R CA -0.431 55.440 56.100 -0.382 0.000 0.879 42 R CB 1.920 32.118 30.300 -0.170 0.000 1.178 42 R HN 0.702 nan 8.270 nan 0.000 0.445 43 W N 4.077 125.386 121.300 0.014 0.000 2.391 43 W HA 0.372 5.032 4.660 -0.000 0.000 0.311 43 W C -1.767 174.763 176.519 0.018 0.000 1.087 43 W CA -2.030 55.326 57.345 0.018 0.000 1.209 43 W CB 1.214 30.691 29.460 0.028 0.000 1.273 43 W HN 0.278 nan 8.180 nan 0.000 0.482 44 P HA 0.121 nan 4.420 nan 0.000 0.276 44 P C -0.288 177.099 177.300 0.145 0.000 1.235 44 P CA 0.067 63.262 63.100 0.157 0.000 0.772 44 P CB 1.128 32.900 31.700 0.120 0.000 0.871 45 I N 3.659 124.296 120.570 0.112 0.000 2.337 45 I HA 0.122 4.292 4.170 -0.000 0.000 0.291 45 I C 0.766 176.929 176.117 0.076 0.000 1.046 45 I CA -0.131 61.224 61.300 0.093 0.000 1.324 45 I CB 0.303 38.353 38.000 0.084 0.000 1.409 45 I HN 0.354 nan 8.210 nan 0.000 0.494 46 N N 9.833 128.573 118.700 0.066 0.000 2.501 46 N HA 0.301 5.041 4.740 -0.000 0.000 0.245 46 N C -2.013 173.535 175.510 0.063 0.000 0.974 46 N CA -2.249 50.838 53.050 0.061 0.000 0.941 46 N CB 1.884 40.399 38.487 0.047 0.000 1.122 46 N HN 0.157 nan 8.380 nan 0.000 0.507 47 P HA -0.101 nan 4.420 nan 0.000 0.216 47 P C 1.354 178.693 177.300 0.064 0.000 1.150 47 P CA 1.087 64.234 63.100 0.078 0.000 0.843 47 P CB 0.327 32.110 31.700 0.139 0.000 0.787 48 L N -1.382 119.883 121.223 0.071 0.000 2.265 48 L HA -0.102 4.238 4.340 -0.000 0.000 0.215 48 L C 1.828 178.723 176.870 0.041 0.000 1.117 48 L CA 1.302 56.175 54.840 0.056 0.000 0.782 48 L CB -0.499 41.591 42.059 0.052 0.000 0.914 48 L HN -0.063 nan 8.230 nan 0.000 0.441 49 R N -1.012 119.511 120.500 0.039 0.000 2.652 49 R HA 0.235 4.575 4.340 -0.000 0.000 0.372 49 R C -0.445 175.877 176.300 0.036 0.000 1.104 49 R CA -0.037 56.084 56.100 0.034 0.000 1.072 49 R CB 0.780 31.094 30.300 0.024 0.000 1.367 49 R HN 0.069 nan 8.270 nan 0.000 0.577 50 T N 0.475 115.048 114.554 0.031 0.000 2.887 50 T HA 0.710 5.060 4.350 -0.000 0.000 0.288 50 T C -0.821 173.883 174.700 0.006 0.000 1.021 50 T CA -0.597 61.516 62.100 0.022 0.000 1.000 50 T CB 2.200 71.083 68.868 0.024 0.000 1.034 50 T HN 0.200 nan 8.240 nan 0.000 0.467 51 A N 1.767 124.580 122.820 -0.010 0.000 2.498 51 A HA 0.828 5.148 4.320 -0.000 0.000 0.298 51 A C -0.960 176.589 177.584 -0.058 0.000 1.075 51 A CA -0.672 51.342 52.037 -0.039 0.000 0.714 51 A CB 1.420 20.388 19.000 -0.052 0.000 1.299 51 A HN 0.647 nan 8.150 nan 0.000 0.407 52 V N 2.752 122.616 119.914 -0.082 0.000 2.439 52 V HA 0.376 4.496 4.120 -0.000 0.000 0.282 52 V C -0.552 175.451 176.094 -0.151 0.000 1.039 52 V CA -0.422 61.815 62.300 -0.106 0.000 0.913 52 V CB 1.272 33.023 31.823 -0.121 0.000 0.983 52 V HN 0.625 nan 8.190 nan 0.000 0.460 53 I N 5.634 126.116 120.570 -0.146 0.000 2.355 53 I HA 0.342 4.512 4.170 -0.000 0.000 0.288 53 I C -0.142 175.870 176.117 -0.175 0.000 0.999 53 I CA -0.567 60.630 61.300 -0.172 0.000 1.163 53 I CB 1.509 39.413 38.000 -0.160 0.000 1.316 53 I HN 0.230 nan 8.210 nan 0.000 0.454 54 V N 7.318 127.089 119.914 -0.238 0.000 2.304 54 V HA 0.236 4.356 4.120 -0.000 0.000 0.269 54 V C 0.363 176.402 176.094 -0.091 0.000 1.036 54 V CA -0.684 61.492 62.300 -0.206 0.000 0.840 54 V CB 1.475 33.057 31.823 -0.401 0.000 1.036 54 V HN 0.416 nan 8.190 nan 0.000 0.466 55 V N 4.928 124.801 119.914 -0.070 0.000 2.389 55 V HA 0.255 4.375 4.120 -0.000 0.000 0.264 55 V C 0.484 176.555 176.094 -0.037 0.000 1.049 55 V CA -0.264 62.003 62.300 -0.055 0.000 0.932 55 V CB 0.400 32.176 31.823 -0.079 0.000 1.011 55 V HN 0.997 nan 8.190 nan 0.000 0.475 56 D N 3.727 124.141 120.400 0.023 0.000 2.708 56 D HA -0.166 4.474 4.640 -0.000 0.000 0.236 56 D C 0.415 176.787 176.300 0.121 0.000 1.146 56 D CA 0.694 54.734 54.000 0.065 0.000 0.662 56 D CB -0.318 40.401 40.800 -0.134 0.000 1.059 56 D HN 0.409 nan 8.370 nan 0.000 0.428 57 M N 0.614 120.304 119.600 0.150 0.000 3.706 57 M HA 0.078 4.558 4.480 -0.000 0.000 0.204 57 M C 0.612 177.036 176.300 0.207 0.000 1.455 57 M CA 0.651 56.055 55.300 0.173 0.000 1.659 57 M CB -0.544 32.144 32.600 0.146 0.000 1.076 57 M HN 0.045 nan 8.290 nan 0.000 0.577 58 Q N -0.267 119.709 119.800 0.294 0.000 2.215 58 Q HA 0.291 4.631 4.340 -0.000 0.000 0.256 58 Q C 0.838 176.937 176.000 0.165 0.000 0.972 58 Q CA -0.561 55.374 55.803 0.220 0.000 0.889 58 Q CB 2.092 30.983 28.738 0.254 0.000 1.281 58 Q HN 0.333 nan 8.270 nan 0.000 0.456 59 K N 0.313 120.753 120.400 0.067 0.000 2.152 59 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 59 K C 1.761 178.356 176.600 -0.010 0.000 1.048 59 K CA 1.048 57.355 56.287 0.034 0.000 0.933 59 K CB -0.149 32.351 32.500 -0.000 0.000 0.721 59 K HN 0.349 nan 8.250 nan 0.000 0.447 60 V N 0.667 120.506 119.914 -0.126 0.000 2.568 60 V HA -0.220 3.900 4.120 -0.000 0.000 0.253 60 V C 1.297 177.187 176.094 -0.341 0.000 1.072 60 V CA 1.734 63.855 62.300 -0.298 0.000 1.084 60 V CB -0.297 31.233 31.823 -0.488 0.000 0.676 60 V HN 0.190 nan 8.190 nan 0.000 0.469 61 F N -1.858 118.147 119.950 0.091 0.000 2.582 61 F HA 0.161 4.688 4.527 -0.000 0.000 0.290 61 F C 2.196 178.102 175.800 0.176 0.000 1.115 61 F CA 0.910 58.975 58.000 0.108 0.000 1.445 61 F CB -0.615 38.424 39.000 0.066 0.000 1.126 61 F HN 0.177 nan 8.300 nan 0.000 0.574 62 C N -0.753 118.744 119.300 0.328 0.000 2.791 62 C HA 0.163 4.623 4.460 -0.000 0.000 0.288 62 C C 0.898 176.065 174.990 0.295 0.000 1.271 62 C CA -0.300 58.898 59.018 0.300 0.000 1.726 62 C CB -0.558 27.303 27.740 0.201 0.000 2.145 62 C HN 0.203 nan 8.230 nan 0.000 0.572 63 E N 1.599 121.891 120.200 0.152 0.000 2.249 63 E HA 0.143 4.493 4.350 -0.000 0.000 0.280 63 E C -1.812 174.553 176.600 -0.392 0.000 1.016 63 E CA -1.483 54.887 56.400 -0.050 0.000 0.830 63 E CB 1.073 30.737 29.700 -0.060 0.000 1.081 63 E HN 0.083 nan 8.360 nan 0.000 0.395 64 P HA -0.182 nan 4.420 nan 0.000 0.218 64 P C 1.124 178.043 177.300 -0.636 0.000 1.146 64 P CA 1.420 63.728 63.100 -1.321 0.000 0.813 64 P CB 0.090 31.389 31.700 -0.669 0.000 0.778 65 T N -4.697 109.660 114.554 -0.327 0.000 3.129 65 T HA 0.192 4.542 4.350 -0.000 0.000 0.251 65 T C 1.130 175.764 174.700 -0.111 0.000 1.117 65 T CA -0.058 61.941 62.100 -0.169 0.000 1.034 65 T CB -0.843 67.956 68.868 -0.116 0.000 0.968 65 T HN 0.018 nan 8.240 nan 0.000 0.526 66 G N 0.324 109.061 108.800 -0.106 0.000 2.441 66 G HA2 0.474 4.434 3.960 -0.000 0.000 0.243 66 G HA3 0.474 4.434 3.960 -0.000 0.000 0.243 66 G C 1.104 175.995 174.900 -0.014 0.000 1.281 66 G CA -0.285 44.784 45.100 -0.050 0.000 0.854 66 G HN 0.363 nan 8.290 nan 0.000 0.560 67 A N 1.747 124.535 122.820 -0.055 0.000 2.070 67 A HA 0.074 4.394 4.320 -0.000 0.000 0.220 67 A C 1.588 179.178 177.584 0.009 0.000 1.159 67 A CA 0.802 52.823 52.037 -0.026 0.000 0.656 67 A CB -0.122 18.847 19.000 -0.052 0.000 0.800 67 A HN 0.558 nan 8.150 nan 0.000 0.453 68 L N -1.197 120.005 121.223 -0.035 0.000 3.288 68 L HA 0.234 4.574 4.340 -0.000 0.000 0.293 68 L C -0.148 176.832 176.870 0.183 0.000 1.294 68 L CA -0.886 53.980 54.840 0.043 0.000 1.006 68 L CB 0.089 42.074 42.059 -0.123 0.000 1.407 68 L HN 0.350 nan 8.230 nan 0.000 0.592 69 Y N 1.730 122.054 120.300 0.041 0.000 2.805 69 Y HA 0.064 4.614 4.550 -0.000 0.000 0.331 69 Y C -0.117 175.841 175.900 0.097 0.000 1.241 69 Y CA 0.157 58.299 58.100 0.070 0.000 1.546 69 Y CB 0.538 39.018 38.460 0.034 0.000 1.248 69 Y HN -0.116 nan 8.280 nan 0.000 0.559 70 V N 8.873 128.596 119.914 -0.319 0.000 2.304 70 V HA 0.120 4.239 4.120 -0.000 0.000 0.278 70 V C 0.699 176.379 176.094 -0.691 0.000 1.018 70 V CA -0.648 61.424 62.300 -0.381 0.000 0.814 70 V CB 1.075 32.832 31.823 -0.110 0.000 1.021 70 V HN 0.884 nan 8.190 nan 0.000 0.440 71 K N 2.577 122.450 120.400 -0.878 0.000 2.209 71 K HA -0.152 4.168 4.320 -0.000 0.000 0.204 71 K C 1.782 178.251 176.600 -0.218 0.000 1.048 71 K CA 1.874 57.772 56.287 -0.648 0.000 0.940 71 K CB -0.202 32.109 32.500 -0.316 0.000 0.729 71 K HN 0.645 nan 8.250 nan 0.000 0.451 72 S N 1.042 116.638 115.700 -0.174 0.000 2.507 72 S HA -0.132 4.338 4.470 -0.000 0.000 0.235 72 S C 1.977 176.548 174.600 -0.048 0.000 0.988 72 S CA 1.115 59.265 58.200 -0.083 0.000 0.944 72 S CB -0.871 62.282 63.200 -0.078 0.000 0.762 72 S HN 0.575 nan 8.310 nan 0.000 0.526 73 T N 0.113 114.635 114.554 -0.053 0.000 2.849 73 T HA 0.007 4.356 4.350 -0.000 0.000 0.270 73 T C 1.942 176.666 174.700 0.039 0.000 1.066 73 T CA 1.065 63.169 62.100 0.007 0.000 1.130 73 T CB -0.867 68.032 68.868 0.051 0.000 0.864 73 T HN 0.564 nan 8.240 nan 0.000 0.481 74 A N 2.394 125.245 122.820 0.052 0.000 1.940 74 A HA -0.149 4.171 4.320 -0.000 0.000 0.219 74 A C 2.125 179.734 177.584 0.041 0.000 1.176 74 A CA 1.778 53.856 52.037 0.067 0.000 0.631 74 A CB -0.690 18.360 19.000 0.084 0.000 0.814 74 A HN 0.527 nan 8.150 nan 0.000 0.446 75 D N -0.409 120.006 120.400 0.024 0.000 2.347 75 D HA -0.002 4.638 4.640 -0.000 0.000 0.215 75 D C 1.591 177.899 176.300 0.014 0.000 0.976 75 D CA 1.153 55.163 54.000 0.016 0.000 0.884 75 D CB -0.093 40.712 40.800 0.007 0.000 0.915 75 D HN 0.796 nan 8.370 nan 0.000 0.526 76 I N -3.216 117.363 120.570 0.015 0.000 4.057 76 I HA 0.071 4.241 4.170 -0.000 0.000 0.334 76 I C 1.614 177.742 176.117 0.019 0.000 1.308 76 I CA -0.036 61.271 61.300 0.012 0.000 1.125 76 I CB 0.281 38.282 38.000 0.003 0.000 1.034 76 I HN -0.307 nan 8.210 nan 0.000 0.401 77 V N 1.418 121.350 119.914 0.030 0.000 2.295 77 V HA -0.276 3.844 4.120 -0.000 0.000 0.246 77 V C 2.703 178.814 176.094 0.029 0.000 1.049 77 V CA 2.491 64.813 62.300 0.037 0.000 1.024 77 V CB -0.812 31.040 31.823 0.047 0.000 0.648 77 V HN 0.569 nan 8.190 nan 0.000 0.447 78 Q N -0.128 119.687 119.800 0.024 0.000 2.020 78 Q HA -0.173 4.167 4.340 -0.000 0.000 0.202 78 Q C -0.058 175.950 176.000 0.013 0.000 0.982 78 Q CA 2.298 58.112 55.803 0.019 0.000 0.838 78 Q CB -0.929 27.820 28.738 0.018 0.000 0.899 78 Q HN 0.528 nan 8.270 nan 0.000 0.423 79 P HA -0.166 nan 4.420 nan 0.000 0.215 79 P C 1.134 178.434 177.300 0.000 0.000 1.153 79 P CA 1.304 64.407 63.100 0.005 0.000 0.853 79 P CB -0.198 31.505 31.700 0.004 0.000 0.788 80 I N -0.475 120.095 120.570 0.001 0.000 2.226 80 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 80 I C 2.721 178.836 176.117 -0.004 0.000 1.100 80 I CA 1.511 62.806 61.300 -0.009 0.000 1.374 80 I CB -0.780 37.216 38.000 -0.007 0.000 1.057 80 I HN -0.012 nan 8.210 nan 0.000 0.413 81 Q N 0.857 120.665 119.800 0.012 0.000 2.061 81 Q HA -0.243 4.097 4.340 -0.000 0.000 0.204 81 Q C 2.241 178.245 176.000 0.006 0.000 0.984 81 Q CA 1.615 57.429 55.803 0.018 0.000 0.846 81 Q CB -0.116 28.636 28.738 0.024 0.000 0.902 81 Q HN 0.485 nan 8.270 nan 0.000 0.421 82 K N 0.307 120.709 120.400 0.003 0.000 2.057 82 K HA -0.173 4.147 4.320 -0.000 0.000 0.207 82 K C 2.098 178.692 176.600 -0.010 0.000 1.049 82 K CA 1.017 57.303 56.287 -0.001 0.000 0.931 82 K CB -0.254 32.247 32.500 0.001 0.000 0.714 82 K HN 0.085 nan 8.250 nan 0.000 0.440 83 L N 1.622 122.835 121.223 -0.015 0.000 2.012 83 L HA -0.170 4.170 4.340 -0.000 0.000 0.210 83 L C 1.899 178.746 176.870 -0.039 0.000 1.073 83 L CA 1.626 56.450 54.840 -0.027 0.000 0.748 83 L CB -0.361 41.679 42.059 -0.033 0.000 0.891 83 L HN 0.133 nan 8.230 nan 0.000 0.431 84 L N -0.958 120.242 121.223 -0.038 0.000 2.093 84 L HA -0.200 4.140 4.340 -0.000 0.000 0.208 84 L C 2.656 179.508 176.870 -0.029 0.000 1.085 84 L CA 1.579 56.394 54.840 -0.042 0.000 0.755 84 L CB -0.757 41.286 42.059 -0.027 0.000 0.904 84 L HN 0.499 nan 8.230 nan 0.000 0.435 85 Q N 0.522 120.312 119.800 -0.018 0.000 2.084 85 Q HA -0.232 4.108 4.340 -0.000 0.000 0.202 85 Q C 2.283 178.260 176.000 -0.038 0.000 0.978 85 Q CA 1.957 57.749 55.803 -0.018 0.000 0.844 85 Q CB -0.041 28.692 28.738 -0.008 0.000 0.898 85 Q HN 0.502 nan 8.270 nan 0.000 0.426 86 A N 0.649 123.445 122.820 -0.041 0.000 1.930 86 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 86 A C 2.264 179.792 177.584 -0.094 0.000 1.175 86 A CA 1.526 53.528 52.037 -0.058 0.000 0.627 86 A CB -0.868 18.108 19.000 -0.039 0.000 0.815 86 A HN 0.560 nan 8.150 nan 0.000 0.443 87 A N 0.083 122.855 122.820 -0.080 0.000 1.877 87 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 87 A C 2.249 179.765 177.584 -0.113 0.000 1.186 87 A CA 1.506 53.487 52.037 -0.092 0.000 0.620 87 A CB -0.499 18.456 19.000 -0.075 0.000 0.822 87 A HN 0.537 nan 8.150 nan 0.000 0.443 88 R N -0.525 119.924 120.500 -0.085 0.000 2.096 88 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 88 R C 2.395 178.625 176.300 -0.117 0.000 1.127 88 R CA 1.128 57.182 56.100 -0.075 0.000 0.968 88 R CB -0.483 29.795 30.300 -0.036 0.000 0.861 88 R HN 0.514 nan 8.270 nan 0.000 0.440 89 A N 1.169 123.906 122.820 -0.139 0.000 1.972 89 A HA -0.032 4.288 4.320 -0.000 0.000 0.219 89 A C 2.063 179.382 177.584 -0.442 0.000 1.169 89 A CA 1.612 53.538 52.037 -0.185 0.000 0.635 89 A CB -0.217 18.706 19.000 -0.128 0.000 0.810 89 A HN 0.366 nan 8.150 nan 0.000 0.446 90 A N -2.295 120.195 122.820 -0.549 0.000 2.345 90 A HA 0.418 4.738 4.320 -0.000 0.000 0.225 90 A C 0.785 178.021 177.584 -0.581 0.000 1.243 90 A CA 0.596 51.986 52.037 -1.079 0.000 0.875 90 A CB -0.037 18.567 19.000 -0.659 0.000 0.929 90 A HN 0.373 nan 8.150 nan 0.000 0.502 91 Q N -1.624 118.005 119.800 -0.285 0.000 2.494 91 Q HA -0.129 4.211 4.340 -0.000 0.000 0.272 91 Q C -0.385 175.581 176.000 -0.057 0.000 1.145 91 Q CA 0.904 56.651 55.803 -0.094 0.000 0.943 91 Q CB -2.527 26.217 28.738 0.011 0.000 1.338 91 Q HN 0.362 nan 8.270 nan 0.000 0.492 92 V N 1.083 120.945 119.914 -0.085 0.000 2.432 92 V HA 0.247 4.367 4.120 -0.000 0.000 0.271 92 V C 0.910 176.978 176.094 -0.045 0.000 1.046 92 V CA -0.169 62.101 62.300 -0.050 0.000 0.945 92 V CB 1.222 33.011 31.823 -0.057 0.000 0.992 92 V HN 0.503 nan 8.190 nan 0.000 0.471 93 M N 6.190 125.773 119.600 -0.028 0.000 2.248 93 M HA 0.217 4.697 4.480 -0.000 0.000 0.345 93 M C -0.805 175.464 176.300 -0.052 0.000 1.243 93 M CA 0.452 55.735 55.300 -0.028 0.000 1.090 93 M CB 0.640 33.230 32.600 -0.017 0.000 1.683 93 M HN 0.432 nan 8.290 nan 0.000 0.450 94 V N 7.492 127.375 119.914 -0.051 0.000 2.398 94 V HA 0.473 4.593 4.120 -0.000 0.000 0.286 94 V C -0.206 175.835 176.094 -0.088 0.000 1.026 94 V CA -0.501 61.735 62.300 -0.106 0.000 0.868 94 V CB 1.443 33.204 31.823 -0.104 0.000 0.982 94 V HN 0.756 nan 8.190 nan 0.000 0.443 95 I N 5.155 125.629 120.570 -0.160 0.000 2.436 95 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 95 I C -1.124 174.896 176.117 -0.163 0.000 1.010 95 I CA -0.590 60.656 61.300 -0.090 0.000 1.098 95 I CB 1.762 39.699 38.000 -0.105 0.000 1.266 95 I HN 0.480 nan 8.210 nan 0.000 0.434 96 Y N 5.951 126.222 120.300 -0.049 0.000 2.330 96 Y HA 0.529 5.079 4.550 -0.000 0.000 0.336 96 Y C -0.022 175.851 175.900 -0.046 0.000 1.036 96 Y CA -0.684 57.394 58.100 -0.038 0.000 1.125 96 Y CB 1.302 39.752 38.460 -0.017 0.000 1.194 96 Y HN 0.283 nan 8.280 nan 0.000 0.469 97 L N 4.734 126.011 121.223 0.090 0.000 2.325 97 L HA 0.629 4.969 4.340 -0.000 0.000 0.279 97 L C -0.315 176.615 176.870 0.101 0.000 1.054 97 L CA -0.777 54.090 54.840 0.044 0.000 0.804 97 L CB 1.303 43.346 42.059 -0.025 0.000 1.200 97 L HN 0.588 nan 8.230 nan 0.000 0.436 98 R N 0.594 121.152 120.500 0.097 0.000 2.561 98 R HA 0.322 4.662 4.340 -0.000 0.000 0.297 98 R C -0.924 175.489 176.300 0.187 0.000 0.969 98 R CA -0.808 55.379 56.100 0.145 0.000 0.879 98 R CB 2.127 32.491 30.300 0.106 0.000 1.178 98 R HN 0.596 nan 8.270 nan 0.000 0.445 99 H N 4.138 123.292 119.070 0.140 0.000 2.782 99 H HA 0.369 4.925 4.556 0.000 0.000 0.285 99 H C -0.626 174.749 175.328 0.078 0.000 1.093 99 H CA -0.277 55.848 56.048 0.127 0.000 1.410 99 H CB 0.418 30.312 29.762 0.220 0.000 1.439 99 H HN 0.385 nan 8.280 nan 0.000 0.469 100 I N 6.346 127.065 120.570 0.248 0.000 2.607 100 I HA 0.184 4.354 4.170 -0.000 0.000 0.290 100 I C -0.641 175.516 176.117 0.067 0.000 1.129 100 I CA -1.011 60.339 61.300 0.082 0.000 1.042 100 I CB 2.099 40.134 38.000 0.058 0.000 1.242 100 I HN 0.341 nan 8.210 nan 0.000 0.421 101 V N 2.416 122.328 119.914 -0.003 0.000 3.113 101 V HA 0.565 4.685 4.120 -0.000 0.000 0.316 101 V C 0.807 176.893 176.094 -0.013 0.000 1.125 101 V CA -0.695 61.598 62.300 -0.012 0.000 1.026 101 V CB 1.977 33.769 31.823 -0.051 0.000 1.080 101 V HN 0.750 nan 8.190 nan 0.000 0.444 102 R N 0.845 121.338 120.500 -0.010 0.000 2.092 102 R HA 0.255 4.595 4.340 -0.000 0.000 0.231 102 R C 1.704 178.003 176.300 -0.001 0.000 1.119 102 R CA 1.751 57.849 56.100 -0.003 0.000 0.970 102 R CB -0.384 29.915 30.300 -0.002 0.000 0.864 102 R HN 1.451 nan 8.270 nan 0.000 0.440 103 G N 0.686 109.478 108.800 -0.013 0.000 2.238 103 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.217 103 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.217 103 G C 0.420 175.312 174.900 -0.014 0.000 0.996 103 G CA 0.355 45.447 45.100 -0.013 0.000 0.632 103 G HN 0.508 nan 8.290 nan 0.000 0.503 104 D N 0.462 120.855 120.400 -0.010 0.000 2.349 104 D HA 0.400 5.040 4.640 -0.000 0.000 0.214 104 D C 1.850 178.143 176.300 -0.012 0.000 1.063 104 D CA 0.828 54.822 54.000 -0.009 0.000 0.847 104 D CB -0.415 40.382 40.800 -0.004 0.000 0.933 104 D HN 1.622 nan 8.370 nan 0.000 0.513 105 G N 0.588 109.377 108.800 -0.018 0.000 2.179 105 G HA2 -0.384 3.575 3.960 -0.000 0.000 0.260 105 G HA3 -0.384 3.575 3.960 -0.000 0.000 0.260 105 G C 1.229 176.120 174.900 -0.017 0.000 0.977 105 G CA 0.915 46.003 45.100 -0.020 0.000 0.641 105 G HN 0.691 nan 8.290 nan 0.000 0.533 106 S N 0.330 116.023 115.700 -0.012 0.000 2.474 106 S HA 0.082 4.552 4.470 -0.000 0.000 0.235 106 S C 1.345 175.941 174.600 -0.007 0.000 0.997 106 S CA 1.663 59.859 58.200 -0.006 0.000 0.949 106 S CB -0.053 63.146 63.200 -0.002 0.000 0.766 106 S HN 0.832 nan 8.310 nan 0.000 0.517 107 D N 0.570 120.961 120.400 -0.016 0.000 2.563 107 D HA 0.140 4.780 4.640 -0.000 0.000 0.237 107 D C -0.049 176.222 176.300 -0.048 0.000 1.282 107 D CA -0.087 53.902 54.000 -0.018 0.000 0.816 107 D CB -0.193 40.601 40.800 -0.010 0.000 1.066 107 D HN 0.411 nan 8.370 nan 0.000 0.501 108 T N -2.967 111.551 114.554 -0.059 0.000 2.881 108 T HA 0.695 5.045 4.350 -0.000 0.000 0.291 108 T C 0.465 175.125 174.700 -0.067 0.000 0.990 108 T CA -0.443 61.593 62.100 -0.107 0.000 0.976 108 T CB 2.020 70.818 68.868 -0.116 0.000 0.970 108 T HN 0.015 nan 8.240 nan 0.000 0.438 109 G N 2.224 110.983 108.800 -0.069 0.000 2.474 109 G HA2 0.175 4.135 3.960 -0.000 0.000 0.205 109 G HA3 0.175 4.135 3.960 -0.000 0.000 0.205 109 G C 1.211 176.113 174.900 0.003 0.000 1.934 109 G CA -0.503 44.592 45.100 -0.009 0.000 0.713 109 G HN 0.518 nan 8.290 nan 0.000 0.773 110 R N -0.195 120.342 120.500 0.061 0.000 2.105 110 R HA -0.039 4.300 4.340 -0.000 0.000 0.239 110 R C 2.358 178.707 176.300 0.082 0.000 1.135 110 R CA 1.395 57.579 56.100 0.140 0.000 0.967 110 R CB -0.973 29.508 30.300 0.302 0.000 0.861 110 R HN 0.420 nan 8.270 nan 0.000 0.442 111 M N 0.831 120.276 119.600 -0.258 0.000 2.108 111 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 111 M C 2.203 178.472 176.300 -0.050 0.000 1.066 111 M CA 1.718 56.769 55.300 -0.415 0.000 1.107 111 M CB -0.232 31.809 32.600 -0.933 0.000 1.356 111 M HN -0.017 nan 8.290 nan 0.000 0.406 112 R N -0.452 120.015 120.500 -0.056 0.000 2.148 112 R HA -0.105 4.235 4.340 -0.000 0.000 0.223 112 R C 1.503 177.833 176.300 0.050 0.000 1.088 112 R CA 1.594 57.701 56.100 0.011 0.000 0.985 112 R CB -0.261 30.030 30.300 -0.015 0.000 0.880 112 R HN 0.399 nan 8.270 nan 0.000 0.451 113 D N 0.379 120.812 120.400 0.054 0.000 2.144 113 D HA -0.152 4.488 4.640 -0.000 0.000 0.199 113 D C 1.676 178.017 176.300 0.069 0.000 0.984 113 D CA 0.902 54.938 54.000 0.060 0.000 0.834 113 D CB 0.154 40.994 40.800 0.068 0.000 0.955 113 D HN 0.219 nan 8.370 nan 0.000 0.465 114 L N -0.760 120.535 121.223 0.120 0.000 2.162 114 L HA -0.039 4.301 4.340 -0.000 0.000 0.205 114 L C 0.279 177.118 176.870 -0.052 0.000 1.086 114 L CA 1.020 55.915 54.840 0.092 0.000 0.778 114 L CB -0.419 41.805 42.059 0.274 0.000 0.928 114 L HN 0.047 nan 8.230 nan 0.000 0.446 115 Y N -0.443 119.909 120.300 0.086 0.000 2.805 115 Y HA 0.274 4.824 4.550 0.000 0.000 0.339 115 Y C -1.552 174.361 175.900 0.022 0.000 1.012 115 Y CA -1.691 56.450 58.100 0.068 0.000 1.262 115 Y CB 0.811 39.320 38.460 0.081 0.000 1.100 115 Y HN -0.021 nan 8.280 nan 0.000 0.559 116 P HA -0.188 nan 4.420 nan 0.000 0.218 116 P C 0.802 178.135 177.300 0.056 0.000 1.146 116 P CA 1.533 64.670 63.100 0.061 0.000 0.813 116 P CB 0.290 32.010 31.700 0.034 0.000 0.778 117 N N -1.318 117.428 118.700 0.077 0.000 2.270 117 N HA -0.022 4.718 4.740 -0.000 0.000 0.198 117 N C 1.341 176.863 175.510 0.020 0.000 1.117 117 N CA -0.048 53.028 53.050 0.043 0.000 0.845 117 N CB -1.254 37.259 38.487 0.043 0.000 0.980 117 N HN -0.020 nan 8.380 nan 0.000 0.486 118 V N 1.223 121.155 119.914 0.030 0.000 2.380 118 V HA -0.257 3.863 4.120 -0.000 0.000 0.251 118 V C 1.091 177.138 176.094 -0.077 0.000 1.063 118 V CA 2.213 64.486 62.300 -0.045 0.000 1.055 118 V CB -0.377 31.404 31.823 -0.070 0.000 0.657 118 V HN 0.173 nan 8.190 nan 0.000 0.455 119 D N -0.806 119.564 120.400 -0.050 0.000 2.310 119 D HA -0.108 4.532 4.640 -0.000 0.000 0.212 119 D C 2.002 178.276 176.300 -0.045 0.000 0.965 119 D CA 0.880 54.850 54.000 -0.049 0.000 0.879 119 D CB 0.009 40.789 40.800 -0.034 0.000 0.921 119 D HN 0.528 nan 8.370 nan 0.000 0.510 120 Q N -0.492 119.283 119.800 -0.041 0.000 2.319 120 Q HA 0.219 4.559 4.340 -0.000 0.000 0.209 120 Q C 1.930 177.899 176.000 -0.052 0.000 0.884 120 Q CA 0.071 55.850 55.803 -0.040 0.000 0.938 120 Q CB 0.625 29.345 28.738 -0.029 0.000 1.098 120 Q HN 0.475 nan 8.270 nan 0.000 0.517 121 I N -5.311 115.217 120.570 -0.071 0.000 4.312 121 I HA 0.216 4.386 4.170 -0.000 0.000 0.324 121 I C 0.760 176.793 176.117 -0.139 0.000 1.298 121 I CA 0.201 61.442 61.300 -0.099 0.000 1.231 121 I CB 0.488 38.427 38.000 -0.101 0.000 1.152 121 I HN -0.080 nan 8.210 nan 0.000 0.421 122 L N 2.135 123.268 121.223 -0.151 0.000 2.910 122 L HA 0.561 4.901 4.340 -0.000 0.000 0.252 122 L C 1.025 177.834 176.870 -0.101 0.000 1.195 122 L CA -0.479 54.257 54.840 -0.174 0.000 1.003 122 L CB 0.446 42.320 42.059 -0.308 0.000 1.328 122 L HN 0.213 nan 8.230 nan 0.000 0.540 123 A N 0.202 122.982 122.820 -0.065 0.000 2.483 123 A HA 0.156 4.476 4.320 -0.000 0.000 0.238 123 A C 1.298 178.882 177.584 -0.000 0.000 1.070 123 A CA -0.076 51.946 52.037 -0.025 0.000 0.770 123 A CB 0.319 19.315 19.000 -0.007 0.000 1.008 123 A HN 0.410 nan 8.150 nan 0.000 0.497 124 R N -0.038 120.468 120.500 0.010 0.000 2.119 124 R HA -0.190 4.150 4.340 -0.000 0.000 0.246 124 R C 1.557 177.867 176.300 0.016 0.000 1.146 124 R CA 1.927 58.029 56.100 0.003 0.000 0.962 124 R CB -0.284 30.012 30.300 -0.007 0.000 0.863 124 R HN 0.885 nan 8.270 nan 0.000 0.442 125 H N 0.817 119.869 119.070 -0.030 0.000 2.547 125 H HA 0.029 4.585 4.556 0.000 0.000 0.272 125 H C -0.391 174.916 175.328 -0.034 0.000 0.989 125 H CA 0.382 56.413 56.048 -0.029 0.000 1.214 125 H CB -0.159 29.587 29.762 -0.026 0.000 1.389 125 H HN 0.067 nan 8.280 nan 0.000 0.577 126 D N 1.203 121.667 120.400 0.107 0.000 2.343 126 D HA 0.031 4.671 4.640 -0.000 0.000 0.255 126 D C -1.362 174.953 176.300 0.026 0.000 1.187 126 D CA -1.714 52.312 54.000 0.043 0.000 0.875 126 D CB 1.445 42.236 40.800 -0.014 0.000 1.136 126 D HN 0.165 nan 8.370 nan 0.000 0.469 127 P HA -0.123 nan 4.420 nan 0.000 0.217 127 P C 0.525 177.815 177.300 -0.017 0.000 1.148 127 P CA 0.939 64.042 63.100 0.006 0.000 0.828 127 P CB 0.360 32.062 31.700 0.003 0.000 0.783 128 D N -1.391 118.989 120.400 -0.034 0.000 2.363 128 D HA -0.066 4.574 4.640 -0.000 0.000 0.226 128 D C 1.606 177.870 176.300 -0.060 0.000 1.020 128 D CA 0.487 54.455 54.000 -0.053 0.000 0.892 128 D CB -0.303 40.449 40.800 -0.081 0.000 0.900 128 D HN 0.142 nan 8.370 nan 0.000 0.531 129 V N -1.836 118.051 119.914 -0.044 0.000 3.380 129 V HA 0.018 4.138 4.120 -0.000 0.000 0.268 129 V C 0.666 176.764 176.094 0.007 0.000 1.168 129 V CA 0.252 62.538 62.300 -0.023 0.000 1.156 129 V CB -0.283 31.530 31.823 -0.017 0.000 0.785 129 V HN -0.132 nan 8.190 nan 0.000 0.487 130 E N 1.365 121.561 120.200 -0.006 0.000 2.383 130 E HA 0.315 4.665 4.350 -0.000 0.000 0.264 130 E C -0.048 176.556 176.600 0.007 0.000 1.050 130 E CA -0.263 56.131 56.400 -0.011 0.000 0.896 130 E CB 1.988 31.673 29.700 -0.025 0.000 0.982 130 E HN 0.272 nan 8.360 nan 0.000 0.424 131 V N 3.848 123.754 119.914 -0.013 0.000 2.673 131 V HA -0.055 4.065 4.120 -0.000 0.000 0.303 131 V C 1.044 177.141 176.094 0.005 0.000 1.046 131 V CA 0.042 62.343 62.300 0.002 0.000 1.126 131 V CB -0.232 31.531 31.823 -0.100 0.000 0.934 131 V HN 0.518 nan 8.190 nan 0.000 0.487 132 I N 1.106 121.705 120.570 0.049 0.000 2.815 132 I HA 0.117 4.287 4.170 -0.000 0.000 0.291 132 I C 1.344 177.475 176.117 0.023 0.000 1.209 132 I CA -0.145 61.180 61.300 0.043 0.000 1.431 132 I CB 0.331 38.372 38.000 0.070 0.000 1.351 132 I HN 0.588 nan 8.210 nan 0.000 0.585 133 E N 4.522 124.730 120.200 0.013 0.000 2.153 133 E HA -0.163 4.187 4.350 -0.000 0.000 0.194 133 E C 1.984 178.595 176.600 0.019 0.000 0.988 133 E CA 1.904 58.307 56.400 0.004 0.000 0.811 133 E CB -0.175 29.526 29.700 0.001 0.000 0.746 133 E HN 0.857 nan 8.360 nan 0.000 0.466 134 A N -0.248 122.592 122.820 0.033 0.000 2.070 134 A HA -0.069 4.251 4.320 -0.000 0.000 0.220 134 A C 1.586 179.205 177.584 0.059 0.000 1.159 134 A CA 1.051 53.113 52.037 0.042 0.000 0.656 134 A CB -0.186 18.841 19.000 0.045 0.000 0.800 134 A HN 0.303 nan 8.150 nan 0.000 0.453 135 L N -0.671 120.599 121.223 0.078 0.000 3.202 135 L HA 0.325 4.665 4.340 -0.000 0.000 0.278 135 L C 0.704 177.644 176.870 0.116 0.000 1.268 135 L CA -0.496 54.429 54.840 0.141 0.000 1.034 135 L CB 0.235 42.421 42.059 0.212 0.000 1.407 135 L HN 0.280 nan 8.230 nan 0.000 0.581 136 A N 1.346 124.177 122.820 0.019 0.000 2.573 136 A HA 0.229 4.549 4.320 -0.000 0.000 0.250 136 A C -2.164 175.348 177.584 -0.120 0.000 1.049 136 A CA -0.555 51.436 52.037 -0.076 0.000 0.767 136 A CB -0.671 18.301 19.000 -0.047 0.000 0.965 136 A HN 0.047 nan 8.150 nan 0.000 0.514 137 P HA 0.082 nan 4.420 nan 0.000 0.266 137 P C -0.155 177.085 177.300 -0.099 0.000 1.195 137 P CA 0.307 63.182 63.100 -0.374 0.000 0.768 137 P CB 0.477 31.782 31.700 -0.659 0.000 0.838 138 Q N 0.641 120.451 119.800 0.017 0.000 2.180 138 Q HA 0.204 4.544 4.340 -0.000 0.000 0.241 138 Q C 1.505 177.511 176.000 0.011 0.000 0.970 138 Q CA -0.438 55.375 55.803 0.016 0.000 0.919 138 Q CB 0.789 29.551 28.738 0.040 0.000 1.222 138 Q HN 0.485 nan 8.270 nan 0.000 0.482 139 S N 0.048 115.750 115.700 0.004 0.000 2.400 139 S HA -0.184 4.286 4.470 -0.000 0.000 0.232 139 S C 0.749 175.355 174.600 0.010 0.000 1.025 139 S CA 1.767 59.967 58.200 0.000 0.000 0.993 139 S CB -0.067 63.132 63.200 -0.001 0.000 0.808 139 S HN 0.548 nan 8.310 nan 0.000 0.478 140 D N 1.752 122.164 120.400 0.020 0.000 2.349 140 D HA 0.196 4.836 4.640 -0.000 0.000 0.215 140 D C -0.207 176.115 176.300 0.037 0.000 1.016 140 D CA 0.210 54.223 54.000 0.023 0.000 0.870 140 D CB -0.262 40.549 40.800 0.019 0.000 0.917 140 D HN 0.440 nan 8.370 nan 0.000 0.524 141 D N 0.022 120.459 120.400 0.063 0.000 2.360 141 D HA 0.128 4.768 4.640 -0.000 0.000 0.242 141 D C 0.257 176.614 176.300 0.094 0.000 1.184 141 D CA -0.125 53.942 54.000 0.113 0.000 0.930 141 D CB 1.627 42.576 40.800 0.250 0.000 1.161 141 D HN -0.219 nan 8.370 nan 0.000 0.447 142 V N 1.655 121.635 119.914 0.110 0.000 2.513 142 V HA 0.405 4.525 4.120 -0.000 0.000 0.299 142 V C 0.299 176.463 176.094 0.117 0.000 1.035 142 V CA -0.730 61.614 62.300 0.073 0.000 0.889 142 V CB 1.488 33.329 31.823 0.029 0.000 0.988 142 V HN 0.315 nan 8.190 nan 0.000 0.440 143 I N 4.392 125.001 120.570 0.065 0.000 2.362 143 I HA 0.488 4.658 4.170 -0.000 0.000 0.289 143 I C -0.760 175.373 176.117 0.027 0.000 0.994 143 I CA -0.701 60.638 61.300 0.064 0.000 1.158 143 I CB 1.952 39.956 38.000 0.007 0.000 1.315 143 I HN 0.266 nan 8.210 nan 0.000 0.451 144 V N 5.404 125.332 119.914 0.023 0.000 2.409 144 V HA 0.345 4.465 4.120 -0.000 0.000 0.291 144 V C -0.536 175.558 176.094 -0.000 0.000 1.020 144 V CA -0.677 61.617 62.300 -0.011 0.000 0.848 144 V CB 1.862 33.649 31.823 -0.060 0.000 0.990 144 V HN 0.589 nan 8.190 nan 0.000 0.430 145 D N 4.352 124.755 120.400 0.004 0.000 2.193 145 D HA 0.599 5.239 4.640 -0.000 0.000 0.249 145 D C -0.176 176.134 176.300 0.017 0.000 1.034 145 D CA -0.335 53.680 54.000 0.024 0.000 0.902 145 D CB 1.854 42.670 40.800 0.027 0.000 1.182 145 D HN 0.685 nan 8.370 nan 0.000 0.436 146 K N 0.015 120.437 120.400 0.038 0.000 2.508 146 K HA 0.427 4.747 4.320 -0.000 0.000 0.260 146 K C -0.251 176.386 176.600 0.062 0.000 0.949 146 K CA -0.747 55.550 56.287 0.016 0.000 0.834 146 K CB 1.324 33.799 32.500 -0.041 0.000 1.365 146 K HN 0.154 nan 8.250 nan 0.000 0.437 147 L N 0.709 121.965 121.223 0.055 0.000 2.477 147 L HA 0.300 4.640 4.340 -0.000 0.000 0.220 147 L C 0.587 177.497 176.870 0.067 0.000 1.106 147 L CA 0.499 55.396 54.840 0.095 0.000 0.851 147 L CB -0.006 42.086 42.059 0.055 0.000 0.994 147 L HN 0.640 nan 8.230 nan 0.000 0.462 148 F N -2.873 116.902 119.950 -0.291 0.000 3.430 148 F HA 0.164 4.691 4.527 -0.000 0.000 0.299 148 F C 0.761 176.124 175.800 -0.728 0.000 1.472 148 F CA -0.876 56.828 58.000 -0.494 0.000 1.004 148 F CB 0.674 39.484 39.000 -0.316 0.000 1.708 148 F HN -0.362 nan 8.300 nan 0.000 0.435 149 Y N 0.046 120.423 120.300 0.129 0.000 2.301 149 Y HA 0.135 4.685 4.550 -0.000 0.000 0.295 149 Y C 1.475 177.319 175.900 -0.092 0.000 1.119 149 Y CA 0.434 58.501 58.100 -0.055 0.000 1.162 149 Y CB -0.977 37.477 38.460 -0.010 0.000 1.046 149 Y HN 0.103 nan 8.280 nan 0.000 0.538 150 S N 0.767 116.513 115.700 0.077 0.000 2.537 150 S HA 0.177 4.647 4.470 -0.000 0.000 0.286 150 S C 1.546 176.163 174.600 0.028 0.000 1.299 150 S CA 0.181 58.420 58.200 0.065 0.000 1.067 150 S CB 0.674 63.929 63.200 0.090 0.000 0.864 150 S HN 0.547 nan 8.310 nan 0.000 0.494 151 G N 3.497 112.285 108.800 -0.019 0.000 2.598 151 G HA2 0.009 3.969 3.960 -0.000 0.000 0.215 151 G HA3 0.009 3.969 3.960 -0.000 0.000 0.215 151 G C 0.709 175.440 174.900 -0.281 0.000 1.131 151 G CA 0.296 45.291 45.100 -0.175 0.000 0.785 151 G HN 0.709 nan 8.290 nan 0.000 0.539 152 F N -0.898 119.044 119.950 -0.013 0.000 2.453 152 F HA 0.309 4.836 4.527 -0.000 0.000 0.284 152 F C 1.146 176.961 175.800 0.025 0.000 1.065 152 F CA -0.598 57.401 58.000 -0.003 0.000 1.411 152 F CB -0.170 38.834 39.000 0.007 0.000 1.131 152 F HN 0.075 nan 8.300 nan 0.000 0.582 153 H N 1.917 121.079 119.070 0.153 0.000 3.082 153 H HA 0.113 4.669 4.556 -0.000 0.000 0.275 153 H C 0.248 175.609 175.328 0.056 0.000 1.032 153 H CA -0.060 56.036 56.048 0.081 0.000 1.477 153 H CB -0.379 29.398 29.762 0.025 0.000 1.520 153 H HN 0.082 nan 8.280 nan 0.000 0.521 154 N N 2.039 120.527 118.700 -0.352 0.000 2.776 154 N HA -0.205 4.535 4.740 -0.000 0.000 0.250 154 N C -0.566 174.898 175.510 -0.077 0.000 1.112 154 N CA 1.445 54.353 53.050 -0.235 0.000 0.733 154 N CB -1.450 36.909 38.487 -0.213 0.000 1.097 154 N HN 0.797 nan 8.380 nan 0.000 0.558 155 T N -4.966 109.563 114.554 -0.042 0.000 2.910 155 T HA 0.499 4.849 4.350 -0.000 0.000 0.287 155 T C 0.678 175.361 174.700 -0.029 0.000 1.050 155 T CA -0.666 61.414 62.100 -0.034 0.000 1.011 155 T CB 1.734 70.568 68.868 -0.057 0.000 1.195 155 T HN -0.212 nan 8.240 nan 0.000 0.540 156 D N -0.046 120.332 120.400 -0.036 0.000 2.378 156 D HA 0.009 4.649 4.640 -0.000 0.000 0.222 156 D C 1.744 178.021 176.300 -0.039 0.000 0.980 156 D CA 0.228 54.212 54.000 -0.027 0.000 0.907 156 D CB -0.225 40.560 40.800 -0.026 0.000 0.899 156 D HN 0.365 nan 8.370 nan 0.000 0.527 157 L N 0.825 121.989 121.223 -0.099 0.000 2.046 157 L HA -0.152 4.188 4.340 -0.000 0.000 0.208 157 L C 1.539 178.374 176.870 -0.058 0.000 1.077 157 L CA 1.805 56.531 54.840 -0.190 0.000 0.747 157 L CB -0.375 41.376 42.059 -0.513 0.000 0.896 157 L HN -0.140 nan 8.230 nan 0.000 0.432 158 D N -1.243 119.220 120.400 0.106 0.000 2.144 158 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 158 D C 1.979 178.378 176.300 0.165 0.000 0.984 158 D CA 1.737 55.899 54.000 0.271 0.000 0.834 158 D CB 0.097 41.079 40.800 0.303 0.000 0.955 158 D HN 0.399 nan 8.370 nan 0.000 0.465 159 T N 0.258 114.864 114.554 0.088 0.000 2.708 159 T HA -0.091 4.258 4.350 -0.000 0.000 0.266 159 T C 2.248 176.978 174.700 0.050 0.000 1.037 159 T CA 0.781 62.916 62.100 0.059 0.000 1.146 159 T CB -0.289 68.599 68.868 0.033 0.000 0.865 159 T HN -0.034 nan 8.240 nan 0.000 0.435 160 V N 1.555 121.485 119.914 0.027 0.000 2.332 160 V HA -0.144 3.976 4.120 -0.000 0.000 0.248 160 V C 2.466 178.581 176.094 0.034 0.000 1.055 160 V CA 1.576 63.884 62.300 0.014 0.000 1.038 160 V CB -0.683 31.129 31.823 -0.018 0.000 0.651 160 V HN 0.423 nan 8.190 nan 0.000 0.450 161 L N -0.917 120.342 121.223 0.059 0.000 2.044 161 L HA -0.066 4.274 4.340 -0.000 0.000 0.205 161 L C 2.827 179.785 176.870 0.147 0.000 1.075 161 L CA 1.223 56.128 54.840 0.108 0.000 0.747 161 L CB -0.594 41.559 42.059 0.157 0.000 0.903 161 L HN 0.175 nan 8.230 nan 0.000 0.435 162 R N 0.328 120.926 120.500 0.163 0.000 2.115 162 R HA -0.008 4.332 4.340 -0.000 0.000 0.226 162 R C 2.255 178.593 176.300 0.063 0.000 1.100 162 R CA 1.206 57.373 56.100 0.111 0.000 0.980 162 R CB -0.886 29.470 30.300 0.094 0.000 0.875 162 R HN 0.320 nan 8.270 nan 0.000 0.445 163 A N 1.004 123.857 122.820 0.055 0.000 1.978 163 A HA -0.157 4.163 4.320 -0.000 0.000 0.220 163 A C 2.125 179.729 177.584 0.032 0.000 1.170 163 A CA 1.324 53.383 52.037 0.036 0.000 0.636 163 A CB -0.372 18.646 19.000 0.029 0.000 0.810 163 A HN 0.192 nan 8.150 nan 0.000 0.448 164 R N -1.187 119.336 120.500 0.040 0.000 2.317 164 R HA 0.022 4.362 4.340 -0.000 0.000 0.208 164 R C -0.173 176.149 176.300 0.037 0.000 0.914 164 R CA 0.762 56.883 56.100 0.035 0.000 1.060 164 R CB 0.009 30.328 30.300 0.033 0.000 1.015 164 R HN 0.343 nan 8.270 nan 0.000 0.498 165 D N -0.186 120.239 120.400 0.041 0.000 2.870 165 D HA -0.143 4.497 4.640 -0.000 0.000 0.228 165 D C -1.069 175.258 176.300 0.045 0.000 1.147 165 D CA 0.550 54.569 54.000 0.032 0.000 0.757 165 D CB -1.058 39.752 40.800 0.017 0.000 1.091 165 D HN -0.011 nan 8.370 nan 0.000 0.429 166 V N 1.432 121.395 119.914 0.083 0.000 2.614 166 V HA 0.259 4.379 4.120 -0.000 0.000 0.291 166 V C 1.344 177.538 176.094 0.167 0.000 1.049 166 V CA 0.775 63.139 62.300 0.108 0.000 1.038 166 V CB 1.618 33.509 31.823 0.113 0.000 0.980 166 V HN 0.325 nan 8.190 nan 0.000 0.481 167 D N 1.108 121.570 120.400 0.104 0.000 2.520 167 D HA 0.082 4.722 4.640 -0.000 0.000 0.223 167 D C 0.214 176.562 176.300 0.081 0.000 1.186 167 D CA -0.048 53.992 54.000 0.066 0.000 0.821 167 D CB 0.674 41.413 40.800 -0.102 0.000 1.072 167 D HN 0.466 nan 8.370 nan 0.000 0.518 168 T N 1.654 116.252 114.554 0.072 0.000 2.879 168 T HA 0.590 4.940 4.350 -0.000 0.000 0.290 168 T C -0.104 174.607 174.700 0.017 0.000 0.993 168 T CA -0.745 61.343 62.100 -0.019 0.000 0.975 168 T CB 1.662 70.501 68.868 -0.048 0.000 0.981 168 T HN 0.224 nan 8.240 nan 0.000 0.439 169 I N 0.415 120.984 120.570 -0.001 0.000 2.545 169 I HA 0.709 4.879 4.170 -0.000 0.000 0.292 169 I C -1.134 174.991 176.117 0.013 0.000 1.040 169 I CA -1.387 59.903 61.300 -0.017 0.000 1.068 169 I CB 1.733 39.691 38.000 -0.070 0.000 1.251 169 I HN 0.521 nan 8.210 nan 0.000 0.424 170 I N 5.994 126.564 120.570 -0.001 0.000 2.339 170 I HA 0.418 4.588 4.170 -0.000 0.000 0.290 170 I C -0.529 175.579 176.117 -0.014 0.000 0.994 170 I CA -0.918 60.391 61.300 0.014 0.000 1.191 170 I CB 1.918 39.922 38.000 0.005 0.000 1.343 170 I HN 0.358 nan 8.210 nan 0.000 0.458 171 V N 6.148 126.065 119.914 0.005 0.000 2.417 171 V HA 0.483 4.603 4.120 -0.000 0.000 0.291 171 V C -0.036 176.048 176.094 -0.017 0.000 1.024 171 V CA -0.437 61.854 62.300 -0.015 0.000 0.861 171 V CB 1.404 33.232 31.823 0.008 0.000 0.985 171 V HN 1.000 nan 8.190 nan 0.000 0.436 172 C N 2.381 121.655 119.300 -0.043 0.000 3.236 172 C HA 1.098 5.558 4.460 -0.000 0.000 0.312 172 C C 0.481 175.440 174.990 -0.052 0.000 1.374 172 C CA -0.052 58.942 59.018 -0.040 0.000 1.455 172 C CB 1.104 28.819 27.740 -0.042 0.000 1.834 172 C HN 1.718 nan 8.230 nan 0.000 0.460 173 G N 0.321 109.095 108.800 -0.043 0.000 2.295 173 G HA2 0.431 4.391 3.960 -0.000 0.000 0.195 173 G HA3 0.431 4.391 3.960 -0.000 0.000 0.195 173 G C -0.551 174.306 174.900 -0.071 0.000 1.269 173 G CA 0.410 45.480 45.100 -0.050 0.000 1.170 173 G HN 1.929 nan 8.290 nan 0.000 0.511 174 T N -1.271 113.209 114.554 -0.124 0.000 2.889 174 T HA 0.573 4.923 4.350 -0.000 0.000 0.315 174 T C -0.875 173.649 174.700 -0.295 0.000 1.291 174 T CA 0.255 62.246 62.100 -0.182 0.000 1.028 174 T CB 1.674 70.437 68.868 -0.176 0.000 1.235 174 T HN 1.245 nan 8.240 nan 0.000 0.491 175 V N 4.143 123.893 119.914 -0.272 0.000 2.509 175 V HA 0.264 4.384 4.120 -0.000 0.000 0.284 175 V C 1.855 177.886 176.094 -0.104 0.000 1.047 175 V CA -0.146 62.049 62.300 -0.175 0.000 0.952 175 V CB 1.375 33.103 31.823 -0.157 0.000 0.988 175 V HN 1.149 nan 8.190 nan 0.000 0.469 176 T N 3.319 117.832 114.554 -0.069 0.000 2.620 176 T HA -0.222 4.128 4.350 -0.000 0.000 0.267 176 T C 1.573 176.269 174.700 -0.008 0.000 1.044 176 T CA 2.430 64.512 62.100 -0.029 0.000 1.161 176 T CB -0.308 68.553 68.868 -0.011 0.000 0.862 176 T HN 0.904 nan 8.240 nan 0.000 0.438 177 N N 1.103 119.806 118.700 0.004 0.000 2.353 177 N HA 0.033 4.773 4.740 -0.000 0.000 0.185 177 N C 1.245 176.747 175.510 -0.013 0.000 1.098 177 N CA 0.308 53.377 53.050 0.030 0.000 0.872 177 N CB -0.062 38.473 38.487 0.081 0.000 0.970 177 N HN 0.351 nan 8.380 nan 0.000 0.467 178 V N 0.377 120.251 119.914 -0.066 0.000 3.945 178 V HA 0.018 4.138 4.120 -0.000 0.000 0.196 178 V C 2.285 178.295 176.094 -0.141 0.000 1.110 178 V CA 0.274 62.470 62.300 -0.173 0.000 1.411 178 V CB -0.719 30.944 31.823 -0.267 0.000 1.707 178 V HN 0.246 nan 8.190 nan 0.000 0.477 179 C N 0.388 119.616 119.300 -0.121 0.000 2.440 179 C HA -0.125 4.335 4.460 -0.000 0.000 0.278 179 C C 3.020 177.984 174.990 -0.043 0.000 1.295 179 C CA 0.743 59.739 59.018 -0.036 0.000 1.738 179 C CB -1.217 26.493 27.740 -0.050 0.000 1.987 179 C HN 0.780 nan 8.230 nan 0.000 0.492 180 C N 0.168 119.432 119.300 -0.060 0.000 2.462 180 C HA -0.117 4.343 4.460 -0.000 0.000 0.278 180 C C 2.666 177.648 174.990 -0.014 0.000 1.253 180 C CA 0.876 59.872 59.018 -0.036 0.000 1.713 180 C CB -1.374 26.346 27.740 -0.035 0.000 2.049 180 C HN 0.608 nan 8.230 nan 0.000 0.477 181 E N 0.401 120.593 120.200 -0.013 0.000 2.110 181 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 181 E C 2.126 178.681 176.600 -0.074 0.000 0.988 181 E CA 1.613 58.005 56.400 -0.014 0.000 0.804 181 E CB -0.117 29.596 29.700 0.023 0.000 0.745 181 E HN 0.636 nan 8.360 nan 0.000 0.458 182 T N 0.166 114.688 114.554 -0.054 0.000 2.746 182 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 182 T C 1.937 176.633 174.700 -0.008 0.000 1.039 182 T CA 1.604 63.672 62.100 -0.054 0.000 1.142 182 T CB -0.411 68.452 68.868 -0.008 0.000 0.866 182 T HN 0.174 nan 8.240 nan 0.000 0.444 183 T N 2.369 116.945 114.554 0.037 0.000 2.684 183 T HA -0.020 4.330 4.350 -0.000 0.000 0.267 183 T C 1.983 176.774 174.700 0.150 0.000 1.036 183 T CA 1.030 63.209 62.100 0.132 0.000 1.148 183 T CB -0.474 68.416 68.868 0.036 0.000 0.863 183 T HN 0.332 nan 8.240 nan 0.000 0.436 184 I N 0.727 121.321 120.570 0.039 0.000 2.127 184 I HA -0.223 3.947 4.170 -0.000 0.000 0.241 184 I C 2.836 178.882 176.117 -0.117 0.000 1.075 184 I CA 1.497 62.802 61.300 0.009 0.000 1.334 184 I CB -0.363 37.653 38.000 0.027 0.000 1.040 184 I HN 0.143 nan 8.210 nan 0.000 0.405 185 R N 0.623 120.931 120.500 -0.320 0.000 2.083 185 R HA -0.181 4.159 4.340 -0.000 0.000 0.237 185 R C 1.902 178.146 176.300 -0.093 0.000 1.137 185 R CA 1.789 57.627 56.100 -0.437 0.000 0.951 185 R CB -0.450 29.530 30.300 -0.533 0.000 0.851 185 R HN 0.371 nan 8.270 nan 0.000 0.434 186 D N -0.458 119.881 120.400 -0.103 0.000 2.178 186 D HA -0.073 4.567 4.640 -0.000 0.000 0.202 186 D C 1.857 177.952 176.300 -0.341 0.000 0.974 186 D CA 1.350 55.276 54.000 -0.123 0.000 0.841 186 D CB -0.451 40.358 40.800 0.015 0.000 0.953 186 D HN 0.385 nan 8.370 nan 0.000 0.478 187 G N 0.601 109.205 108.800 -0.328 0.000 2.414 187 G HA2 -0.200 3.760 3.960 -0.000 0.000 0.215 187 G HA3 -0.200 3.760 3.960 -0.000 0.000 0.215 187 G C 1.725 176.583 174.900 -0.071 0.000 1.188 187 G CA 0.619 45.462 45.100 -0.429 0.000 0.783 187 G HN 0.287 nan 8.290 nan 0.000 0.537 188 V N 0.465 120.377 119.914 -0.003 0.000 2.490 188 V HA -0.162 3.958 4.120 -0.000 0.000 0.250 188 V C 2.505 178.559 176.094 -0.066 0.000 1.061 188 V CA 2.381 64.687 62.300 0.011 0.000 1.064 188 V CB -0.603 31.271 31.823 0.085 0.000 0.670 188 V HN 0.544 nan 8.190 nan 0.000 0.461 189 H N -0.081 118.935 119.070 -0.090 0.000 2.521 189 H HA 0.057 4.613 4.556 -0.000 0.000 0.286 189 H C 2.197 177.459 175.328 -0.111 0.000 1.034 189 H CA 1.196 57.194 56.048 -0.082 0.000 1.278 189 H CB -0.001 29.709 29.762 -0.087 0.000 1.386 189 H HN 0.353 nan 8.280 nan 0.000 0.567 190 R N 0.334 120.798 120.500 -0.061 0.000 2.334 190 R HA 0.021 4.361 4.340 -0.000 0.000 0.220 190 R C -0.048 176.093 176.300 -0.265 0.000 0.917 190 R CA 0.199 56.215 56.100 -0.139 0.000 1.073 190 R CB 0.547 30.763 30.300 -0.141 0.000 1.056 190 R HN 0.154 nan 8.270 nan 0.000 0.506 191 E N -1.712 118.370 120.200 -0.198 0.000 3.763 191 E HA -0.220 4.130 4.350 -0.000 0.000 0.319 191 E C -1.018 175.395 176.600 -0.310 0.000 0.804 191 E CA 0.831 57.091 56.400 -0.233 0.000 1.196 191 E CB -1.890 27.671 29.700 -0.231 0.000 1.607 191 E HN 0.324 nan 8.360 nan 0.000 0.431 192 Y N 1.009 121.189 120.300 -0.200 0.000 2.397 192 Y HA 0.150 4.700 4.550 0.000 0.000 0.335 192 Y C 1.515 177.217 175.900 -0.330 0.000 1.213 192 Y CA 0.468 58.436 58.100 -0.219 0.000 1.391 192 Y CB 0.559 38.936 38.460 -0.140 0.000 1.293 192 Y HN -0.231 nan 8.280 nan 0.000 0.557 193 K N 2.596 122.765 120.400 -0.385 0.000 2.284 193 K HA 0.365 4.685 4.320 -0.000 0.000 0.287 193 K C -1.183 175.112 176.600 -0.510 0.000 1.081 193 K CA -0.323 55.347 56.287 -1.027 0.000 0.910 193 K CB 0.517 32.023 32.500 -1.656 0.000 1.088 193 K HN 0.312 nan 8.250 nan 0.000 0.478 194 V N 5.541 125.408 119.914 -0.078 0.000 2.435 194 V HA 0.400 4.520 4.120 -0.000 0.000 0.290 194 V C 0.007 176.324 176.094 0.371 0.000 1.030 194 V CA -0.805 61.590 62.300 0.159 0.000 0.881 194 V CB 1.349 33.282 31.823 0.184 0.000 0.983 194 V HN 0.607 nan 8.190 nan 0.000 0.445 195 I N 4.002 124.728 120.570 0.259 0.000 2.382 195 I HA 0.663 4.833 4.170 -0.000 0.000 0.286 195 I C 0.294 176.497 176.117 0.144 0.000 1.002 195 I CA -0.476 60.971 61.300 0.245 0.000 1.135 195 I CB 1.728 39.857 38.000 0.214 0.000 1.288 195 I HN 0.679 nan 8.210 nan 0.000 0.448 196 A N 7.703 130.602 122.820 0.131 0.000 2.292 196 A HA 0.732 5.052 4.320 -0.000 0.000 0.319 196 A C -0.501 177.121 177.584 0.062 0.000 1.206 196 A CA -0.517 51.573 52.037 0.089 0.000 0.835 196 A CB 0.628 19.688 19.000 0.101 0.000 1.164 196 A HN 0.721 nan 8.150 nan 0.000 0.505 197 L N 3.241 124.488 121.223 0.040 0.000 2.261 197 L HA 0.163 4.503 4.340 -0.000 0.000 0.289 197 L C 1.674 178.557 176.870 0.021 0.000 1.059 197 L CA -0.210 54.646 54.840 0.027 0.000 0.816 197 L CB 1.330 43.397 42.059 0.014 0.000 1.191 197 L HN 1.035 nan 8.230 nan 0.000 0.431 198 S N 0.777 116.489 115.700 0.022 0.000 2.400 198 S HA -0.186 4.284 4.470 -0.000 0.000 0.232 198 S C 1.049 175.655 174.600 0.010 0.000 1.025 198 S CA 1.277 59.487 58.200 0.017 0.000 0.993 198 S CB -0.190 63.019 63.200 0.015 0.000 0.808 198 S HN 0.820 nan 8.310 nan 0.000 0.478 199 D N 0.659 121.064 120.400 0.008 0.000 2.402 199 D HA 0.412 5.052 4.640 -0.000 0.000 0.216 199 D C 0.675 176.976 176.300 0.002 0.000 1.128 199 D CA 0.354 54.356 54.000 0.004 0.000 0.833 199 D CB 0.240 41.043 40.800 0.005 0.000 0.971 199 D HN 0.524 nan 8.370 nan 0.000 0.503 200 A N 0.094 122.914 122.820 0.000 0.000 2.568 200 A HA 0.231 4.551 4.320 -0.000 0.000 0.287 200 A C -0.156 177.422 177.584 -0.011 0.000 0.967 200 A CA -0.616 51.418 52.037 -0.005 0.000 1.004 200 A CB 0.032 19.028 19.000 -0.006 0.000 1.233 200 A HN 0.045 nan 8.150 nan 0.000 0.513 201 N N 0.752 119.446 118.700 -0.010 0.000 2.346 201 N HA 0.575 5.315 4.740 -0.000 0.000 0.289 201 N C -0.909 174.586 175.510 -0.025 0.000 1.027 201 N CA -0.011 53.028 53.050 -0.019 0.000 0.864 201 N CB 2.199 40.681 38.487 -0.008 0.000 1.370 201 N HN 0.285 nan 8.380 nan 0.000 0.481 202 A N 1.321 124.116 122.820 -0.042 0.000 2.288 202 A HA 0.797 5.117 4.320 -0.000 0.000 0.320 202 A C -0.270 177.271 177.584 -0.072 0.000 1.217 202 A CA -0.539 51.467 52.037 -0.052 0.000 0.840 202 A CB 0.820 19.788 19.000 -0.054 0.000 1.179 202 A HN 0.660 nan 8.150 nan 0.000 0.504 203 A N 2.720 125.497 122.820 -0.071 0.000 2.281 203 A HA 0.845 5.165 4.320 -0.000 0.000 0.329 203 A C -0.153 177.349 177.584 -0.136 0.000 1.122 203 A CA -0.596 51.386 52.037 -0.090 0.000 0.850 203 A CB 1.013 19.980 19.000 -0.055 0.000 1.207 203 A HN 1.016 nan 8.150 nan 0.000 0.495 204 M N 0.733 120.208 119.600 -0.209 0.000 2.598 204 M HA 0.318 4.798 4.480 -0.000 0.000 0.317 204 M C -1.198 174.884 176.300 -0.364 0.000 1.179 204 M CA -0.739 54.393 55.300 -0.279 0.000 0.936 204 M CB 1.477 33.887 32.600 -0.317 0.000 1.713 204 M HN 0.737 nan 8.290 nan 0.000 0.460 205 D N 2.121 122.366 120.400 -0.259 0.000 2.362 205 D HA 0.180 4.820 4.640 -0.000 0.000 0.242 205 D C -1.445 174.678 176.300 -0.295 0.000 1.132 205 D CA 0.756 54.645 54.000 -0.187 0.000 0.907 205 D CB 0.631 41.385 40.800 -0.077 0.000 1.195 205 D HN 0.379 nan 8.370 nan 0.000 0.429 206 Y N 0.171 120.487 120.300 0.027 0.000 2.485 206 Y HA 0.299 4.849 4.550 -0.000 0.000 0.345 206 Y C -1.699 174.220 175.900 0.032 0.000 0.998 206 Y CA -2.037 56.084 58.100 0.035 0.000 1.059 206 Y CB 1.446 39.930 38.460 0.041 0.000 1.234 206 Y HN 0.151 nan 8.280 nan 0.000 0.461 207 P HA 0.031 nan 4.420 nan 0.000 0.274 207 P C -0.747 176.619 177.300 0.109 0.000 1.246 207 P CA -0.338 62.835 63.100 0.121 0.000 0.795 207 P CB 0.911 32.664 31.700 0.089 0.000 1.006 208 D N 0.888 121.325 120.400 0.062 0.000 2.346 208 D HA 0.035 4.675 4.640 -0.000 0.000 0.260 208 D C 0.907 177.201 176.300 -0.010 0.000 1.252 208 D CA -0.095 53.923 54.000 0.030 0.000 0.895 208 D CB 0.344 41.148 40.800 0.007 0.000 1.097 208 D HN 0.105 nan 8.370 nan 0.000 0.489 209 V N 1.634 121.534 119.914 -0.023 0.000 3.376 209 V HA 0.543 4.663 4.120 -0.000 0.000 0.313 209 V C 1.139 177.062 176.094 -0.285 0.000 1.393 209 V CA 0.504 62.757 62.300 -0.078 0.000 1.125 209 V CB 0.266 32.090 31.823 0.002 0.000 1.037 209 V HN 0.686 nan 8.190 nan 0.000 0.440 210 G N 0.230 108.783 108.800 -0.412 0.000 2.672 210 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.197 210 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.197 210 G C -0.016 174.345 174.900 -0.897 0.000 0.995 210 G CA 0.183 44.837 45.100 -0.744 0.000 0.754 210 G HN 0.431 nan 8.290 nan 0.000 0.505 211 F N 1.565 121.507 119.950 -0.013 0.000 2.724 211 F HA 0.577 5.104 4.527 0.001 0.000 0.310 211 F C 1.318 177.115 175.800 -0.005 0.000 1.107 211 F CA 0.028 58.020 58.000 -0.013 0.000 1.218 211 F CB 1.155 40.140 39.000 -0.024 0.000 1.042 211 F HN 0.831 nan 8.300 nan 0.000 0.540 212 G N 0.730 109.571 108.800 0.069 0.000 2.555 212 G HA2 0.298 4.258 3.960 -0.000 0.000 0.686 212 G HA3 0.298 4.258 3.960 -0.000 0.000 0.686 212 G C -0.528 174.415 174.900 0.072 0.000 1.275 212 G CA -0.918 44.218 45.100 0.060 0.000 0.871 212 G HN 0.484 nan 8.290 nan 0.000 0.603 213 A N -0.870 121.985 122.820 0.058 0.000 2.445 213 A HA 0.647 4.967 4.320 -0.000 0.000 0.242 213 A C 0.446 178.083 177.584 0.088 0.000 1.075 213 A CA 0.554 52.632 52.037 0.069 0.000 0.777 213 A CB 0.819 19.848 19.000 0.049 0.000 1.013 213 A HN 1.961 nan 8.150 nan 0.000 0.493 214 V N 2.709 122.694 119.914 0.118 0.000 2.447 214 V HA 0.386 4.506 4.120 -0.000 0.000 0.292 214 V C 0.297 176.462 176.094 0.118 0.000 1.021 214 V CA -0.199 62.186 62.300 0.141 0.000 0.850 214 V CB 1.419 33.377 31.823 0.225 0.000 1.005 214 V HN 1.137 nan 8.190 nan 0.000 0.426 215 S N 3.789 119.532 115.700 0.071 0.000 2.632 215 S HA 0.644 5.114 4.470 -0.000 0.000 0.271 215 S C 1.420 176.029 174.600 0.016 0.000 1.260 215 S CA 0.080 58.300 58.200 0.032 0.000 1.010 215 S CB 1.865 65.078 63.200 0.021 0.000 0.965 215 S HN 1.088 nan 8.310 nan 0.000 0.534 216 A N 1.844 124.647 122.820 -0.027 0.000 1.940 216 A HA 0.053 4.373 4.320 -0.000 0.000 0.219 216 A C 2.364 179.939 177.584 -0.015 0.000 1.176 216 A CA 1.966 53.975 52.037 -0.046 0.000 0.631 216 A CB -1.681 17.275 19.000 -0.075 0.000 0.814 216 A HN 1.365 nan 8.150 nan 0.000 0.446 217 A N -0.242 122.574 122.820 -0.006 0.000 1.933 217 A HA -0.184 4.136 4.320 -0.000 0.000 0.218 217 A C 1.799 179.390 177.584 0.012 0.000 1.175 217 A CA 1.949 53.986 52.037 0.001 0.000 0.628 217 A CB -0.531 18.471 19.000 0.002 0.000 0.814 217 A HN 0.464 nan 8.150 nan 0.000 0.444 218 D N -0.414 119.999 120.400 0.022 0.000 2.117 218 D HA -0.072 4.568 4.640 -0.000 0.000 0.198 218 D C 2.115 178.439 176.300 0.041 0.000 0.982 218 D CA 1.251 55.270 54.000 0.031 0.000 0.828 218 D CB -0.434 40.390 40.800 0.040 0.000 0.967 218 D HN 0.181 nan 8.370 nan 0.000 0.464 219 V N 0.780 120.729 119.914 0.058 0.000 2.252 219 V HA -0.301 3.819 4.120 -0.000 0.000 0.249 219 V C 2.558 178.680 176.094 0.046 0.000 1.056 219 V CA 1.877 64.222 62.300 0.076 0.000 1.022 219 V CB -0.544 31.336 31.823 0.095 0.000 0.641 219 V HN 0.148 nan 8.190 nan 0.000 0.445 220 Q N 0.260 120.075 119.800 0.025 0.000 2.050 220 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 220 Q C 2.359 178.371 176.000 0.021 0.000 0.980 220 Q CA 2.305 58.119 55.803 0.018 0.000 0.840 220 Q CB -0.404 28.336 28.738 0.005 0.000 0.898 220 Q HN 0.590 nan 8.270 nan 0.000 0.424 221 R N -0.583 119.927 120.500 0.016 0.000 2.083 221 R HA -0.166 4.173 4.340 -0.000 0.000 0.237 221 R C 1.849 178.155 176.300 0.011 0.000 1.137 221 R CA 1.785 57.892 56.100 0.011 0.000 0.951 221 R CB -0.372 29.933 30.300 0.007 0.000 0.851 221 R HN 0.330 nan 8.270 nan 0.000 0.434 222 I N 0.863 121.441 120.570 0.015 0.000 2.252 222 I HA -0.172 3.998 4.170 -0.000 0.000 0.245 222 I C 2.365 178.495 176.117 0.023 0.000 1.102 222 I CA 1.290 62.595 61.300 0.009 0.000 1.385 222 I CB -0.373 37.633 38.000 0.011 0.000 1.064 222 I HN 0.124 nan 8.210 nan 0.000 0.414 223 S N 0.224 115.950 115.700 0.043 0.000 2.356 223 S HA -0.094 4.376 4.470 -0.000 0.000 0.223 223 S C 2.033 176.676 174.600 0.072 0.000 1.032 223 S CA 1.229 59.472 58.200 0.071 0.000 1.005 223 S CB -0.410 62.832 63.200 0.071 0.000 0.867 223 S HN 0.341 nan 8.310 nan 0.000 0.449 224 L N 0.872 122.125 121.223 0.050 0.000 2.093 224 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 224 L C 2.645 179.537 176.870 0.037 0.000 1.085 224 L CA 1.150 56.019 54.840 0.049 0.000 0.755 224 L CB -1.146 40.933 42.059 0.034 0.000 0.904 224 L HN 0.315 nan 8.230 nan 0.000 0.435 225 T N -1.117 113.448 114.554 0.019 0.000 2.708 225 T HA -0.171 4.179 4.350 -0.000 0.000 0.266 225 T C 1.925 176.621 174.700 -0.006 0.000 1.037 225 T CA 1.922 64.025 62.100 0.005 0.000 1.146 225 T CB -0.244 68.613 68.868 -0.019 0.000 0.865 225 T HN 0.333 nan 8.240 nan 0.000 0.435 226 T N 2.203 116.740 114.554 -0.028 0.000 2.708 226 T HA -0.009 4.341 4.350 -0.000 0.000 0.266 226 T C 1.984 176.568 174.700 -0.194 0.000 1.037 226 T CA 1.036 63.074 62.100 -0.104 0.000 1.146 226 T CB -0.462 68.378 68.868 -0.047 0.000 0.865 226 T HN 0.322 nan 8.240 nan 0.000 0.435 227 I N 1.446 122.015 120.570 -0.002 0.000 2.163 227 I HA -0.201 3.969 4.170 -0.000 0.000 0.243 227 I C 2.876 179.008 176.117 0.025 0.000 1.085 227 I CA 1.271 62.634 61.300 0.106 0.000 1.347 227 I CB -0.463 37.677 38.000 0.233 0.000 1.044 227 I HN 0.185 nan 8.210 nan 0.000 0.408 228 A N -0.606 122.229 122.820 0.024 0.000 2.015 228 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 228 A C 2.219 179.793 177.584 -0.017 0.000 1.163 228 A CA 1.386 53.427 52.037 0.007 0.000 0.646 228 A CB -0.744 18.265 19.000 0.015 0.000 0.806 228 A HN 0.530 nan 8.150 nan 0.000 0.448 229 Y N -0.514 119.696 120.300 -0.151 0.000 2.436 229 Y HA 0.043 4.593 4.550 0.000 0.000 0.288 229 Y C 2.023 177.796 175.900 -0.211 0.000 1.112 229 Y CA 1.450 59.454 58.100 -0.161 0.000 1.220 229 Y CB 0.521 38.888 38.460 -0.154 0.000 1.073 229 Y HN 0.299 nan 8.280 nan 0.000 0.552 230 E N -1.907 118.161 120.200 -0.219 0.000 2.391 230 E HA 0.085 4.435 4.350 -0.000 0.000 0.206 230 E C 0.787 177.234 176.600 -0.255 0.000 0.851 230 E CA 0.461 56.620 56.400 -0.402 0.000 1.059 230 E CB 0.064 29.200 29.700 -0.941 0.000 1.065 230 E HN 0.395 nan 8.360 nan 0.000 0.512 231 F N -0.034 119.968 119.950 0.088 0.000 2.747 231 F HA 0.489 5.016 4.527 -0.000 0.000 0.305 231 F C 1.267 177.165 175.800 0.163 0.000 1.065 231 F CA 0.310 58.373 58.000 0.105 0.000 1.230 231 F CB 0.850 39.917 39.000 0.111 0.000 1.027 231 F HN 0.071 nan 8.300 nan 0.000 0.607 232 G N -0.268 108.715 108.800 0.305 0.000 2.498 232 G HA2 0.211 4.171 3.960 -0.000 0.000 0.181 232 G HA3 0.211 4.171 3.960 -0.000 0.000 0.181 232 G C -1.560 173.423 174.900 0.138 0.000 1.169 232 G CA -0.771 44.552 45.100 0.372 0.000 0.992 232 G HN -0.018 nan 8.290 nan 0.000 0.490 233 E N -0.481 119.819 120.200 0.166 0.000 2.204 233 E HA 0.594 4.944 4.350 -0.000 0.000 0.276 233 E C -1.029 175.610 176.600 0.065 0.000 0.974 233 E CA -0.608 55.782 56.400 -0.017 0.000 0.815 233 E CB 1.903 31.555 29.700 -0.079 0.000 1.119 233 E HN 0.290 nan 8.360 nan 0.000 0.393 234 V N 3.605 123.530 119.914 0.020 0.000 2.448 234 V HA 0.478 4.598 4.120 -0.000 0.000 0.295 234 V C 0.056 176.159 176.094 0.016 0.000 1.025 234 V CA -0.417 61.904 62.300 0.035 0.000 0.859 234 V CB 1.549 33.392 31.823 0.033 0.000 0.988 234 V HN 0.833 nan 8.190 nan 0.000 0.431 235 T N 2.297 116.867 114.554 0.027 0.000 2.754 235 T HA 0.570 4.920 4.350 -0.000 0.000 0.296 235 T C -0.271 174.440 174.700 0.019 0.000 1.205 235 T CA 0.111 62.222 62.100 0.017 0.000 1.009 235 T CB 2.042 70.920 68.868 0.017 0.000 1.368 235 T HN 0.877 nan 8.240 nan 0.000 0.509 236 T N -0.185 114.378 114.554 0.014 0.000 2.899 236 T HA 0.361 4.711 4.350 -0.000 0.000 0.284 236 T C 1.428 176.136 174.700 0.014 0.000 1.004 236 T CA -0.070 62.038 62.100 0.013 0.000 1.043 236 T CB 0.688 69.561 68.868 0.009 0.000 1.013 236 T HN 0.549 nan 8.240 nan 0.000 0.518 237 T N 1.674 116.234 114.554 0.010 0.000 2.665 237 T HA -0.122 4.228 4.350 -0.000 0.000 0.268 237 T C 2.389 177.093 174.700 0.008 0.000 1.035 237 T CA 1.649 63.753 62.100 0.007 0.000 1.151 237 T CB -0.877 67.993 68.868 0.003 0.000 0.862 237 T HN 0.825 nan 8.240 nan 0.000 0.438 238 A N 1.494 124.319 122.820 0.008 0.000 1.908 238 A HA -0.171 4.149 4.320 -0.000 0.000 0.218 238 A C 2.217 179.808 177.584 0.011 0.000 1.181 238 A CA 1.836 53.879 52.037 0.008 0.000 0.627 238 A CB -0.593 18.412 19.000 0.008 0.000 0.818 238 A HN 0.598 nan 8.150 nan 0.000 0.445 239 E N -0.853 119.354 120.200 0.012 0.000 2.077 239 E HA -0.112 4.237 4.350 -0.000 0.000 0.193 239 E C 1.936 178.548 176.600 0.021 0.000 0.989 239 E CA 1.099 57.508 56.400 0.015 0.000 0.800 239 E CB -0.273 29.435 29.700 0.013 0.000 0.746 239 E HN 0.339 nan 8.360 nan 0.000 0.452 240 V N 1.199 121.127 119.914 0.023 0.000 2.427 240 V HA -0.222 3.898 4.120 -0.000 0.000 0.248 240 V C 2.023 178.130 176.094 0.022 0.000 1.051 240 V CA 1.339 63.657 62.300 0.029 0.000 1.048 240 V CB -0.206 31.636 31.823 0.032 0.000 0.666 240 V HN 0.263 nan 8.190 nan 0.000 0.456 241 I N -0.601 119.976 120.570 0.013 0.000 2.226 241 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 241 I C 2.699 178.826 176.117 0.016 0.000 1.100 241 I CA 1.649 62.953 61.300 0.007 0.000 1.374 241 I CB -0.444 37.557 38.000 0.003 0.000 1.057 241 I HN 0.235 nan 8.210 nan 0.000 0.413 242 R N 0.408 120.920 120.500 0.019 0.000 2.081 242 R HA -0.150 4.190 4.340 -0.000 0.000 0.235 242 R C 2.439 178.759 176.300 0.033 0.000 1.131 242 R CA 1.315 57.430 56.100 0.024 0.000 0.960 242 R CB -0.303 30.009 30.300 0.021 0.000 0.856 242 R HN 0.349 nan 8.270 nan 0.000 0.436 243 R N 0.241 120.761 120.500 0.034 0.000 2.092 243 R HA -0.015 4.325 4.340 -0.000 0.000 0.231 243 R C 2.253 178.585 176.300 0.053 0.000 1.119 243 R CA 1.050 57.176 56.100 0.044 0.000 0.970 243 R CB -0.179 30.149 30.300 0.047 0.000 0.864 243 R HN 0.209 nan 8.270 nan 0.000 0.440 244 I N 0.675 121.271 120.570 0.044 0.000 2.202 244 I HA -0.246 3.924 4.170 -0.000 0.000 0.242 244 I C 1.895 178.054 176.117 0.069 0.000 1.091 244 I CA 1.436 62.762 61.300 0.044 0.000 1.368 244 I CB -0.164 37.841 38.000 0.007 0.000 1.058 244 I HN 0.206 nan 8.210 nan 0.000 0.410 245 E N 0.291 120.525 120.200 0.057 0.000 2.110 245 E HA -0.168 4.182 4.350 -0.000 0.000 0.193 245 E C 2.268 178.934 176.600 0.109 0.000 0.988 245 E CA 1.476 57.927 56.400 0.084 0.000 0.804 245 E CB -0.019 29.713 29.700 0.054 0.000 0.745 245 E HN 0.356 nan 8.360 nan 0.000 0.458 246 S N 0.359 116.106 115.700 0.079 0.000 2.414 246 S HA -0.027 4.443 4.470 -0.000 0.000 0.227 246 S C 1.986 176.629 174.600 0.072 0.000 1.022 246 S CA 0.737 58.976 58.200 0.065 0.000 0.958 246 S CB 0.112 63.340 63.200 0.047 0.000 0.797 246 S HN 0.343 nan 8.310 nan 0.000 0.493 247 A N -0.141 122.733 122.820 0.091 0.000 2.067 247 A HA 0.195 4.515 4.320 -0.000 0.000 0.217 247 A C 0.821 178.479 177.584 0.124 0.000 1.156 247 A CA 0.426 52.518 52.037 0.091 0.000 0.683 247 A CB -0.280 18.775 19.000 0.092 0.000 0.808 247 A HN 0.529 nan 8.150 nan 0.000 0.455 248 Y N 0.000 120.309 120.300 0.014 0.000 2.660 248 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 248 Y CA 0.000 58.108 58.100 0.012 0.000 1.940 248 Y CB 0.000 38.467 38.460 0.012 0.000 1.050 248 Y HN 0.000 nan 8.280 nan 0.000 0.758