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 3q7m_1_A DATA FIRST_RESID 30 DATA SEQUENCE VKXSPLPTVE NQFTPTTAWS TSVGSGIGNF YSNLHPALAD NVVYAADRAG DATA SEQUENCE LVKALNADDG KEIWSVSLAE XXXWFSKEPA LLSGGVTVSG GHVYIGSEKA DATA SEQUENCE QVYALNTSDG TVAWQTKVAG EALSRPVVSD GLVLIHTSNG QLQALNEADG DATA SEQUENCE AVKWTVNLDX XXXXXRGESA PTTAFGAAVV GGDNGRVSAV LXEQGQXIWQ DATA SEQUENCE QRISQXXXXX XXXXXXDVDT TPVVVNGVVF ALAYNGNLTA LDLRSGQIXW DATA SEQUENCE KRELGSVNDF IVDGNRIYLV DQNDRVXALT IDGGVTLWTQ SDLLHRLLTS DATA SEQUENCE PVLYNGNLVV GDSEGYLHWI NVEDGRFVAQ QKVDSSGFQT EPVAADGKLL DATA SEQUENCE IQAKDGTVYS ITR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 30 V HA 0.000 nan 4.120 nan 0.000 0.244 30 V C 0.000 175.964 176.094 -0.217 0.000 1.182 30 V CA 0.000 62.124 62.300 -0.293 0.000 1.235 30 V CB 0.000 31.504 31.823 -0.531 0.000 1.184 34 P HA 0.348 nan 4.420 nan 0.000 0.272 34 P C -0.763 176.480 177.300 -0.096 0.000 1.240 34 P CA -0.737 62.335 63.100 -0.046 0.000 0.791 34 P CB 0.311 31.989 31.700 -0.036 0.000 0.978 35 L N 3.550 124.690 121.223 -0.139 0.000 2.477 35 L HA 0.237 4.577 4.340 0.000 0.000 0.272 35 L C -2.152 174.599 176.870 -0.198 0.000 1.157 35 L CA -1.396 53.304 54.840 -0.234 0.000 0.889 35 L CB -0.741 41.116 42.059 -0.338 0.000 1.158 35 L HN 0.289 nan 8.230 nan 0.000 0.473 36 P HA 0.138 nan 4.420 nan 0.000 0.269 36 P C -1.039 176.158 177.300 -0.171 0.000 1.209 36 P CA -0.259 62.715 63.100 -0.210 0.000 0.776 36 P CB 0.280 31.733 31.700 -0.411 0.000 0.876 37 T N -0.484 114.015 114.554 -0.091 0.000 2.749 37 T HA 0.471 4.821 4.350 0.000 0.000 0.295 37 T C -0.243 174.429 174.700 -0.047 0.000 0.936 37 T CA -0.512 61.548 62.100 -0.067 0.000 1.060 37 T CB -0.027 68.818 68.868 -0.038 0.000 0.904 37 T HN 0.071 nan 8.240 nan 0.000 0.500 38 V N 4.294 124.172 119.914 -0.062 0.000 2.638 38 V HA 0.390 4.510 4.120 0.000 0.000 0.306 38 V C -0.076 175.989 176.094 -0.050 0.000 1.052 38 V CA -1.015 61.263 62.300 -0.038 0.000 0.885 38 V CB 1.977 33.761 31.823 -0.064 0.000 0.999 38 V HN 1.002 nan 8.190 nan 0.000 0.424 39 E N 3.410 123.587 120.200 -0.037 0.000 1.941 39 E HA 0.177 4.527 4.350 0.000 0.000 0.275 39 E C -0.416 176.130 176.600 -0.091 0.000 1.113 39 E CA -0.649 55.719 56.400 -0.054 0.000 0.878 39 E CB 0.098 29.776 29.700 -0.036 0.000 1.070 39 E HN 0.507 nan 8.360 nan 0.000 0.399 40 N N 3.243 121.860 118.700 -0.137 0.000 2.359 40 N HA -0.081 4.660 4.740 0.000 0.000 0.261 40 N C 0.820 176.201 175.510 -0.214 0.000 1.267 40 N CA 0.126 53.028 53.050 -0.247 0.000 0.864 40 N CB 0.566 38.889 38.487 -0.273 0.000 1.063 40 N HN 0.448 nan 8.380 nan 0.000 0.474 41 Q N 1.271 120.905 119.800 -0.276 0.000 2.398 41 Q HA 0.125 4.465 4.340 0.000 0.000 0.204 41 Q C -0.038 175.982 176.000 0.033 0.000 0.932 41 Q CA 0.714 56.467 55.803 -0.083 0.000 0.916 41 Q CB 0.015 28.771 28.738 0.031 0.000 1.024 41 Q HN 0.686 nan 8.270 nan 0.000 0.504 42 F N -3.632 116.236 119.950 -0.138 0.000 2.741 42 F HA 0.567 5.094 4.527 -0.000 0.000 0.313 42 F C -0.745 174.931 175.800 -0.206 0.000 1.153 42 F CA -1.270 56.631 58.000 -0.165 0.000 0.931 42 F CB 1.014 39.894 39.000 -0.200 0.000 1.335 42 F HN -0.451 nan 8.300 nan 0.000 0.460 43 T N 2.939 117.503 114.554 0.017 0.000 3.053 43 T HA 0.406 4.756 4.350 0.000 0.000 0.363 43 T C -2.716 171.963 174.700 -0.035 0.000 1.239 43 T CA -1.091 60.958 62.100 -0.085 0.000 1.071 43 T CB 0.538 69.378 68.868 -0.048 0.000 1.089 43 T HN 0.380 nan 8.240 nan 0.000 0.527 44 P HA 0.414 nan 4.420 nan 0.000 0.274 44 P C -0.187 177.116 177.300 0.005 0.000 1.231 44 P CA -0.175 62.890 63.100 -0.059 0.000 0.790 44 P CB 1.266 32.834 31.700 -0.221 0.000 0.951 45 T N -0.495 114.090 114.554 0.051 0.000 2.778 45 T HA 0.425 4.775 4.350 0.000 0.000 0.293 45 T C -0.913 173.821 174.700 0.057 0.000 1.144 45 T CA -0.388 61.738 62.100 0.045 0.000 1.010 45 T CB 0.910 69.799 68.868 0.034 0.000 1.325 45 T HN 0.251 nan 8.240 nan 0.000 0.515 46 T N 2.110 116.695 114.554 0.052 0.000 2.744 46 T HA 0.567 4.917 4.350 0.000 0.000 0.291 46 T C 1.196 175.923 174.700 0.045 0.000 0.957 46 T CA -0.009 62.127 62.100 0.060 0.000 1.002 46 T CB 1.114 70.065 68.868 0.138 0.000 0.919 46 T HN 0.709 nan 8.240 nan 0.000 0.468 47 A N 4.658 127.465 122.820 -0.023 0.000 1.874 47 A HA 0.232 4.553 4.320 0.000 0.000 0.214 47 A C 0.614 178.287 177.584 0.148 0.000 1.189 47 A CA 0.425 52.477 52.037 0.024 0.000 0.615 47 A CB 0.108 19.090 19.000 -0.029 0.000 0.830 47 A HN 0.897 nan 8.150 nan 0.000 0.443 48 W N -2.318 119.005 121.300 0.038 0.000 3.066 48 W HA 0.583 5.244 4.660 0.000 0.000 0.330 48 W C -1.184 175.298 176.519 -0.061 0.000 1.253 48 W CA -0.231 57.107 57.345 -0.011 0.000 1.187 48 W CB 0.423 29.858 29.460 -0.040 0.000 1.434 48 W HN 0.434 nan 8.180 nan 0.000 0.572 49 S N 0.558 116.424 115.700 0.276 0.000 2.546 49 S HA 0.830 5.300 4.470 0.000 0.000 0.274 49 S C -1.277 173.375 174.600 0.087 0.000 1.121 49 S CA -0.562 57.611 58.200 -0.046 0.000 0.887 49 S CB 2.478 65.323 63.200 -0.591 0.000 1.094 49 S HN 0.493 nan 8.310 nan 0.000 0.474 50 T N 1.888 116.460 114.554 0.030 0.000 2.971 50 T HA 0.516 4.866 4.350 0.000 0.000 0.304 50 T C -0.465 174.204 174.700 -0.053 0.000 1.038 50 T CA -0.616 61.481 62.100 -0.004 0.000 1.007 50 T CB 1.687 70.551 68.868 -0.007 0.000 1.055 50 T HN 0.685 nan 8.240 nan 0.000 0.451 51 S N 1.674 117.340 115.700 -0.058 0.000 2.562 51 S HA 0.347 4.818 4.470 0.000 0.000 0.281 51 S C 0.142 174.720 174.600 -0.037 0.000 1.333 51 S CA -0.578 57.595 58.200 -0.045 0.000 1.052 51 S CB 0.427 63.606 63.200 -0.036 0.000 0.884 51 S HN 0.531 nan 8.310 nan 0.000 0.506 52 V N 3.135 123.036 119.914 -0.022 0.000 2.380 52 V HA 0.567 4.687 4.120 0.000 0.000 0.268 52 V C 0.912 177.000 176.094 -0.010 0.000 1.008 52 V CA 0.073 62.361 62.300 -0.020 0.000 0.823 52 V CB -0.136 31.678 31.823 -0.014 0.000 1.053 52 V HN 1.236 nan 8.190 nan 0.000 0.446 53 G N 4.619 113.411 108.800 -0.013 0.000 2.596 53 G HA2 -0.296 3.664 3.960 0.000 0.000 0.295 53 G HA3 -0.296 3.664 3.960 0.000 0.000 0.295 53 G C 0.785 175.686 174.900 0.002 0.000 1.240 53 G CA 0.591 45.687 45.100 -0.007 0.000 0.985 53 G HN 1.465 nan 8.290 nan 0.000 0.555 54 S N 0.700 116.405 115.700 0.009 0.000 2.575 54 S HA 0.528 4.998 4.470 0.000 0.000 0.237 54 S C 1.834 176.455 174.600 0.034 0.000 0.975 54 S CA 0.814 59.027 58.200 0.021 0.000 0.960 54 S CB 0.212 63.428 63.200 0.027 0.000 0.822 54 S HN 2.738 nan 8.310 nan 0.000 0.472 55 G N 3.689 112.506 108.800 0.028 0.000 2.596 55 G HA2 -0.359 3.601 3.960 0.000 0.000 0.295 55 G HA3 -0.359 3.601 3.960 0.000 0.000 0.295 55 G C 0.588 175.520 174.900 0.053 0.000 1.240 55 G CA 0.550 45.673 45.100 0.039 0.000 0.985 55 G HN 1.163 nan 8.290 nan 0.000 0.555 56 I N -0.750 119.866 120.570 0.076 0.000 4.082 56 I HA 0.538 4.708 4.170 0.000 0.000 0.337 56 I C 1.636 177.879 176.117 0.210 0.000 1.352 56 I CA 0.842 62.214 61.300 0.119 0.000 1.097 56 I CB -0.086 37.966 38.000 0.087 0.000 1.048 56 I HN 2.015 nan 8.210 nan 0.000 0.393 57 G N 3.368 112.253 108.800 0.142 0.000 2.634 57 G HA2 -0.376 3.584 3.960 0.000 0.000 0.309 57 G HA3 -0.376 3.584 3.960 0.000 0.000 0.309 57 G C 0.363 175.300 174.900 0.062 0.000 1.265 57 G CA 0.789 45.957 45.100 0.114 0.000 0.998 57 G HN 0.489 nan 8.290 nan 0.000 0.551 58 N N 0.686 119.358 118.700 -0.047 0.000 2.322 58 N HA 0.226 4.966 4.740 0.000 0.000 0.194 58 N C 0.162 175.568 175.510 -0.173 0.000 1.126 58 N CA 0.218 53.189 53.050 -0.132 0.000 0.845 58 N CB 0.009 38.370 38.487 -0.209 0.000 0.976 58 N HN 0.320 nan 8.380 nan 0.000 0.475 59 F N 0.356 120.335 119.950 0.049 0.000 2.389 59 F HA 0.165 4.692 4.527 0.000 0.000 0.337 59 F C 0.872 176.730 175.800 0.096 0.000 1.112 59 F CA -0.981 57.064 58.000 0.075 0.000 1.192 59 F CB 0.417 39.452 39.000 0.058 0.000 1.185 59 F HN 0.009 nan 8.300 nan 0.000 0.552 60 Y N 2.233 122.666 120.300 0.220 0.000 2.497 60 Y HA 0.356 4.907 4.550 0.000 0.000 0.334 60 Y C 0.200 176.194 175.900 0.157 0.000 1.199 60 Y CA 0.419 58.611 58.100 0.153 0.000 1.425 60 Y CB 0.648 39.178 38.460 0.117 0.000 1.291 60 Y HN 0.570 nan 8.280 nan 0.000 0.562 61 S N 3.221 118.586 115.700 -0.557 0.000 2.565 61 S HA 0.343 4.813 4.470 0.000 0.000 0.269 61 S C -0.801 173.560 174.600 -0.398 0.000 1.153 61 S CA -0.808 57.229 58.200 -0.272 0.000 0.835 61 S CB 1.029 64.186 63.200 -0.071 0.000 1.122 61 S HN 0.825 nan 8.310 nan 0.000 0.462 62 N N 0.966 119.602 118.700 -0.106 0.000 2.203 62 N HA 0.245 4.985 4.740 0.000 0.000 0.207 62 N C -0.629 174.962 175.510 0.135 0.000 1.130 62 N CA -0.304 52.756 53.050 0.017 0.000 0.861 62 N CB 0.334 38.892 38.487 0.118 0.000 1.005 62 N HN 0.330 nan 8.380 nan 0.000 0.507 63 L N 2.350 123.600 121.223 0.046 0.000 2.513 63 L HA 0.091 4.431 4.340 0.000 0.000 0.272 63 L C -0.015 176.895 176.870 0.067 0.000 1.187 63 L CA 0.539 55.383 54.840 0.007 0.000 0.895 63 L CB -0.574 41.477 42.059 -0.012 0.000 1.147 63 L HN 0.340 nan 8.230 nan 0.000 0.483 64 H N 2.675 121.755 119.070 0.017 0.000 2.990 64 H HA 0.771 5.327 4.556 0.000 0.000 0.343 64 H C -2.871 172.476 175.328 0.032 0.000 1.270 64 H CA -2.343 53.716 56.048 0.018 0.000 1.118 64 H CB 0.786 30.551 29.762 0.004 0.000 1.861 64 H HN 0.289 nan 8.280 nan 0.000 0.544 65 P HA 0.474 nan 4.420 nan 0.000 0.278 65 P C -0.975 176.409 177.300 0.140 0.000 1.258 65 P CA -0.478 62.676 63.100 0.090 0.000 0.811 65 P CB 1.162 32.916 31.700 0.089 0.000 1.063 66 A N 1.378 124.278 122.820 0.133 0.000 2.384 66 A HA 0.783 5.103 4.320 0.000 0.000 0.312 66 A C -1.603 176.102 177.584 0.202 0.000 1.113 66 A CA -0.600 51.539 52.037 0.170 0.000 0.779 66 A CB 0.900 19.990 19.000 0.151 0.000 1.307 66 A HN 0.521 nan 8.150 nan 0.000 0.436 67 L N 0.938 122.269 121.223 0.181 0.000 2.409 67 L HA 0.860 5.200 4.340 0.000 0.000 0.272 67 L C -0.405 176.572 176.870 0.178 0.000 0.980 67 L CA 0.048 54.987 54.840 0.165 0.000 0.826 67 L CB 1.678 43.803 42.059 0.110 0.000 1.268 67 L HN 1.301 nan 8.230 nan 0.000 0.407 68 A N 3.060 126.010 122.820 0.216 0.000 2.488 68 A HA 0.605 4.925 4.320 0.000 0.000 0.295 68 A C -0.754 176.926 177.584 0.160 0.000 1.045 68 A CA -0.383 51.764 52.037 0.184 0.000 0.703 68 A CB 0.804 19.921 19.000 0.194 0.000 1.271 68 A HN 0.797 nan 8.150 nan 0.000 0.400 69 D N 1.358 121.821 120.400 0.106 0.000 2.708 69 D HA -0.207 4.433 4.640 0.000 0.000 0.236 69 D C 0.462 176.795 176.300 0.056 0.000 1.146 69 D CA 1.989 56.037 54.000 0.080 0.000 0.662 69 D CB -0.869 39.983 40.800 0.086 0.000 1.059 69 D HN 1.000 nan 8.370 nan 0.000 0.428 70 N N -1.778 116.951 118.700 0.049 0.000 2.776 70 N HA -0.209 4.531 4.740 0.000 0.000 0.250 70 N C -1.240 174.246 175.510 -0.040 0.000 1.112 70 N CA 1.133 54.195 53.050 0.020 0.000 0.733 70 N CB -0.586 37.909 38.487 0.014 0.000 1.097 70 N HN 0.283 nan 8.380 nan 0.000 0.558 71 V N 0.192 120.067 119.914 -0.064 0.000 2.588 71 V HA 0.546 4.666 4.120 0.000 0.000 0.304 71 V C 0.234 176.121 176.094 -0.346 0.000 1.042 71 V CA -0.904 61.230 62.300 -0.277 0.000 0.877 71 V CB 2.130 33.719 31.823 -0.390 0.000 0.996 71 V HN -0.051 nan 8.190 nan 0.000 0.425 72 V N 5.107 124.785 119.914 -0.392 0.000 2.439 72 V HA 0.453 4.573 4.120 0.000 0.000 0.282 72 V C -0.961 174.830 176.094 -0.506 0.000 1.039 72 V CA -0.530 61.627 62.300 -0.238 0.000 0.913 72 V CB 1.219 33.052 31.823 0.016 0.000 0.983 72 V HN 0.748 nan 8.190 nan 0.000 0.460 73 Y N 3.003 123.252 120.300 -0.085 0.000 2.335 73 Y HA 0.776 5.326 4.550 0.000 0.000 0.338 73 Y C 0.343 176.190 175.900 -0.088 0.000 0.977 73 Y CA -0.437 57.579 58.100 -0.141 0.000 1.114 73 Y CB 1.945 40.350 38.460 -0.092 0.000 1.182 73 Y HN 0.751 nan 8.280 nan 0.000 0.463 74 A N 1.739 124.563 122.820 0.006 0.000 2.587 74 A HA 0.991 5.311 4.320 0.000 0.000 0.293 74 A C -1.473 176.105 177.584 -0.010 0.000 1.087 74 A CA -0.349 51.690 52.037 0.003 0.000 0.692 74 A CB 1.429 20.430 19.000 0.003 0.000 1.291 74 A HN 0.928 nan 8.150 nan 0.000 0.407 75 A N 0.502 123.317 122.820 -0.010 0.000 2.569 75 A HA 0.874 5.194 4.320 0.000 0.000 0.290 75 A C -1.622 175.953 177.584 -0.014 0.000 1.136 75 A CA -0.028 51.999 52.037 -0.016 0.000 0.710 75 A CB 1.423 20.407 19.000 -0.027 0.000 1.303 75 A HN 1.284 nan 8.150 nan 0.000 0.413 76 D N -0.908 119.480 120.400 -0.021 0.000 2.423 76 D HA 0.369 5.009 4.640 0.000 0.000 0.235 76 D C 0.686 176.967 176.300 -0.031 0.000 1.011 76 D CA -0.786 53.205 54.000 -0.015 0.000 0.963 76 D CB 1.278 42.074 40.800 -0.007 0.000 1.349 76 D HN 0.506 nan 8.370 nan 0.000 0.508 77 R N 0.456 120.939 120.500 -0.028 0.000 2.105 77 R HA -0.121 4.220 4.340 0.000 0.000 0.239 77 R C 1.826 178.082 176.300 -0.074 0.000 1.135 77 R CA 1.760 57.825 56.100 -0.057 0.000 0.967 77 R CB -0.514 29.740 30.300 -0.077 0.000 0.861 77 R HN 0.565 nan 8.270 nan 0.000 0.442 78 A N -0.965 121.820 122.820 -0.059 0.000 2.067 78 A HA 0.067 4.387 4.320 0.000 0.000 0.219 78 A C 1.559 179.106 177.584 -0.061 0.000 1.158 78 A CA 1.479 53.481 52.037 -0.058 0.000 0.661 78 A CB -0.148 18.829 19.000 -0.038 0.000 0.801 78 A HN 0.623 nan 8.150 nan 0.000 0.452 79 G N -2.696 106.062 108.800 -0.070 0.000 2.370 79 G HA2 -0.007 3.953 3.960 0.000 0.000 0.174 79 G HA3 -0.007 3.953 3.960 0.000 0.000 0.174 79 G C -0.078 174.766 174.900 -0.094 0.000 1.002 79 G CA -0.044 44.993 45.100 -0.105 0.000 0.730 79 G HN 0.637 nan 8.290 nan 0.000 0.497 80 L N 2.347 123.537 121.223 -0.054 0.000 2.410 80 L HA 0.690 5.030 4.340 0.000 0.000 0.273 80 L C 0.057 176.918 176.870 -0.016 0.000 1.152 80 L CA -0.347 54.476 54.840 -0.028 0.000 0.855 80 L CB 1.445 43.495 42.059 -0.017 0.000 1.129 80 L HN 0.067 nan 8.230 nan 0.000 0.463 81 V N 5.365 125.298 119.914 0.031 0.000 2.588 81 V HA 0.562 4.682 4.120 0.000 0.000 0.304 81 V C -0.255 175.904 176.094 0.108 0.000 1.042 81 V CA -0.927 61.421 62.300 0.081 0.000 0.877 81 V CB 1.785 33.701 31.823 0.154 0.000 0.996 81 V HN 0.713 nan 8.190 nan 0.000 0.425 82 K N 2.293 122.649 120.400 -0.074 0.000 2.375 82 K HA 0.864 5.184 4.320 0.000 0.000 0.249 82 K C -0.778 175.412 176.600 -0.684 0.000 0.942 82 K CA -0.645 55.462 56.287 -0.300 0.000 0.806 82 K CB 2.696 35.069 32.500 -0.212 0.000 1.227 82 K HN 0.812 nan 8.250 nan 0.000 0.430 83 A N 3.453 125.558 122.820 -1.192 0.000 2.304 83 A HA 0.685 5.005 4.320 0.000 0.000 0.323 83 A C -0.886 176.211 177.584 -0.811 0.000 1.195 83 A CA -0.700 50.567 52.037 -1.283 0.000 0.826 83 A CB 0.297 18.128 19.000 -1.948 0.000 1.184 83 A HN 0.609 nan 8.150 nan 0.000 0.496 84 L N 2.294 123.112 121.223 -0.676 0.000 2.381 84 L HA 0.418 4.758 4.340 0.000 0.000 0.268 84 L C 0.206 176.784 176.870 -0.488 0.000 0.997 84 L CA -1.060 53.465 54.840 -0.526 0.000 0.818 84 L CB 1.763 43.535 42.059 -0.479 0.000 1.310 84 L HN 0.788 nan 8.230 nan 0.000 0.416 85 N N 1.616 120.047 118.700 -0.448 0.000 2.447 85 N HA 0.029 4.769 4.740 0.000 0.000 0.263 85 N C 0.669 175.947 175.510 -0.387 0.000 1.226 85 N CA 0.391 53.227 53.050 -0.356 0.000 0.906 85 N CB 1.872 40.175 38.487 -0.305 0.000 1.060 85 N HN 0.844 nan 8.380 nan 0.000 0.468 86 A N 3.632 126.351 122.820 -0.169 0.000 2.168 86 A HA -0.083 4.237 4.320 0.000 0.000 0.215 86 A C 1.347 179.052 177.584 0.202 0.000 1.152 86 A CA 0.901 52.980 52.037 0.069 0.000 0.716 86 A CB 0.088 19.151 19.000 0.106 0.000 0.794 86 A HN 0.731 nan 8.150 nan 0.000 0.465 87 D N -0.111 120.288 120.400 -0.001 0.000 2.240 87 D HA -0.046 4.594 4.640 0.000 0.000 0.206 87 D C 0.689 176.968 176.300 -0.036 0.000 0.963 87 D CA 1.428 55.472 54.000 0.074 0.000 0.863 87 D CB 0.034 40.846 40.800 0.020 0.000 0.973 87 D HN 0.706 nan 8.370 nan 0.000 0.501 88 D N -2.112 118.019 120.400 -0.448 0.000 2.510 88 D HA 0.155 4.795 4.640 0.000 0.000 0.234 88 D C 1.469 177.095 176.300 -1.124 0.000 1.178 88 D CA 0.577 54.245 54.000 -0.555 0.000 0.816 88 D CB 0.141 40.782 40.800 -0.264 0.000 1.143 88 D HN 0.088 nan 8.370 nan 0.000 0.526 89 G N 0.744 108.450 108.800 -1.823 0.000 2.162 89 G HA2 -0.332 3.628 3.960 0.000 0.000 0.260 89 G HA3 -0.332 3.628 3.960 0.000 0.000 0.260 89 G C 0.032 174.425 174.900 -0.845 0.000 0.976 89 G CA 0.308 44.226 45.100 -1.971 0.000 0.655 89 G HN 0.451 nan 8.290 nan 0.000 0.533 90 K N 0.851 120.897 120.400 -0.591 0.000 2.298 90 K HA 0.339 4.659 4.320 0.000 0.000 0.280 90 K C 0.584 176.984 176.600 -0.333 0.000 1.032 90 K CA -0.369 55.702 56.287 -0.361 0.000 0.958 90 K CB 1.048 33.391 32.500 -0.261 0.000 0.978 90 K HN 0.419 nan 8.250 nan 0.000 0.472 91 E N 3.075 123.121 120.200 -0.257 0.000 2.415 91 E HA -0.060 4.290 4.350 0.000 0.000 0.263 91 E C 0.104 176.580 176.600 -0.206 0.000 0.995 91 E CA 0.054 56.309 56.400 -0.241 0.000 0.915 91 E CB 0.501 30.103 29.700 -0.164 0.000 0.951 91 E HN 0.503 nan 8.360 nan 0.000 0.449 92 I N 4.924 125.335 120.570 -0.265 0.000 2.729 92 I HA 0.140 4.310 4.170 0.000 0.000 0.256 92 I C 0.542 176.656 176.117 -0.004 0.000 1.115 92 I CA 0.182 61.379 61.300 -0.172 0.000 1.446 92 I CB 0.143 37.988 38.000 -0.258 0.000 1.176 92 I HN 0.571 nan 8.210 nan 0.000 0.446 93 W N 0.450 121.706 121.300 -0.073 0.000 3.042 93 W HA 0.650 5.310 4.660 0.000 0.000 0.342 93 W C -1.190 175.300 176.519 -0.050 0.000 1.240 93 W CA -1.024 56.292 57.345 -0.049 0.000 1.166 93 W CB 0.763 30.206 29.460 -0.027 0.000 1.469 93 W HN -0.098 nan 8.180 nan 0.000 0.579 94 S N 0.609 116.594 115.700 0.476 0.000 2.579 94 S HA 0.759 5.229 4.470 0.000 0.000 0.272 94 S C -1.766 173.009 174.600 0.291 0.000 1.141 94 S CA -0.759 57.659 58.200 0.363 0.000 0.843 94 S CB 2.134 65.403 63.200 0.117 0.000 1.122 94 S HN 1.238 nan 8.310 nan 0.000 0.468 95 V N 0.756 120.800 119.914 0.217 0.000 2.969 95 V HA 0.783 4.903 4.120 0.000 0.000 0.304 95 V C -0.924 175.182 176.094 0.020 0.000 1.192 95 V CA -0.176 62.165 62.300 0.068 0.000 0.962 95 V CB 2.110 33.920 31.823 -0.021 0.000 1.045 95 V HN 1.264 nan 8.190 nan 0.000 0.428 96 S N 5.526 121.217 115.700 -0.016 0.000 2.429 96 S HA 0.546 5.016 4.470 0.000 0.000 0.302 96 S C 0.497 175.052 174.600 -0.075 0.000 1.115 96 S CA -0.624 57.552 58.200 -0.040 0.000 1.095 96 S CB 1.024 64.209 63.200 -0.024 0.000 0.987 96 S HN 0.723 nan 8.310 nan 0.000 0.474 97 L N 3.801 124.946 121.223 -0.130 0.000 2.592 97 L HA 0.341 4.681 4.340 0.000 0.000 0.227 97 L C 1.359 178.171 176.870 -0.097 0.000 1.127 97 L CA -0.232 54.495 54.840 -0.188 0.000 0.884 97 L CB -0.467 41.303 42.059 -0.482 0.000 1.065 97 L HN 0.725 nan 8.230 nan 0.000 0.457 98 A N 1.288 124.070 122.820 -0.062 0.000 2.546 98 A HA 0.427 4.747 4.320 0.000 0.000 0.243 98 A C 0.422 178.009 177.584 0.005 0.000 1.063 98 A CA 0.805 52.830 52.037 -0.021 0.000 0.757 98 A CB -0.118 18.870 19.000 -0.019 0.000 0.991 98 A HN 0.388 nan 8.150 nan 0.000 0.503 104 F N 0.831 120.785 119.950 0.006 0.000 2.538 104 F HA 0.636 5.163 4.527 0.000 0.000 0.325 104 F C 1.799 177.602 175.800 0.005 0.000 1.066 104 F CA 0.155 58.158 58.000 0.005 0.000 0.946 104 F CB 1.611 40.615 39.000 0.006 0.000 1.199 104 F HN 0.101 nan 8.300 nan 0.000 0.473 105 S N 0.824 116.637 115.700 0.189 0.000 2.387 105 S HA -0.077 4.393 4.470 0.000 0.000 0.230 105 S C 0.954 175.608 174.600 0.090 0.000 1.035 105 S CA 1.881 60.142 58.200 0.101 0.000 1.014 105 S CB -0.154 63.096 63.200 0.083 0.000 0.836 105 S HN 0.280 nan 8.310 nan 0.000 0.466 106 K N -0.588 119.877 120.400 0.107 0.000 2.527 106 K HA 0.658 4.978 4.320 0.000 0.000 0.260 106 K C -1.787 174.847 176.600 0.058 0.000 0.937 106 K CA 0.235 56.561 56.287 0.065 0.000 0.826 106 K CB 1.258 33.781 32.500 0.039 0.000 1.359 106 K HN 0.865 nan 8.250 nan 0.000 0.434 107 E N 2.262 122.485 120.200 0.039 0.000 2.331 107 E HA 0.615 4.965 4.350 0.000 0.000 0.275 107 E C -3.029 173.574 176.600 0.005 0.000 0.895 107 E CA -1.947 54.467 56.400 0.022 0.000 0.753 107 E CB 1.561 31.287 29.700 0.043 0.000 1.216 107 E HN 0.613 nan 8.360 nan 0.000 0.434 108 P HA 0.298 nan 4.420 nan 0.000 0.268 108 P C 0.574 177.862 177.300 -0.019 0.000 1.205 108 P CA 0.662 63.743 63.100 -0.033 0.000 0.771 108 P CB 1.464 33.127 31.700 -0.062 0.000 0.858 109 A N 3.954 126.760 122.820 -0.023 0.000 2.066 109 A HA -0.002 4.318 4.320 0.000 0.000 0.218 109 A C 0.957 178.550 177.584 0.015 0.000 1.157 109 A CA 0.420 52.463 52.037 0.011 0.000 0.670 109 A CB -0.973 17.996 19.000 -0.051 0.000 0.804 109 A HN 0.667 nan 8.150 nan 0.000 0.453 110 L N -1.008 120.192 121.223 -0.039 0.000 3.548 110 L HA -0.168 4.172 4.340 0.000 0.000 0.443 110 L C -0.508 176.352 176.870 -0.017 0.000 1.286 110 L CA -0.484 54.321 54.840 -0.058 0.000 0.863 110 L CB -2.112 39.912 42.059 -0.057 0.000 1.734 110 L HN 0.366 nan 8.230 nan 0.000 0.873 111 L N -0.670 120.539 121.223 -0.024 0.000 2.514 111 L HA 0.047 4.387 4.340 0.000 0.000 0.280 111 L C 1.235 178.104 176.870 -0.002 0.000 1.223 111 L CA 1.077 55.915 54.840 -0.004 0.000 0.864 111 L CB 1.120 43.151 42.059 -0.046 0.000 1.118 111 L HN 0.424 nan 8.230 nan 0.000 0.494 112 S N 0.540 116.253 115.700 0.022 0.000 3.916 112 S HA 0.193 4.663 4.470 0.000 0.000 0.231 112 S C 0.373 174.995 174.600 0.037 0.000 1.161 112 S CA 0.393 58.610 58.200 0.028 0.000 0.938 112 S CB 0.220 63.446 63.200 0.043 0.000 1.170 112 S HN 0.764 nan 8.310 nan 0.000 0.508 113 G N 0.536 109.365 108.800 0.049 0.000 2.332 113 G HA2 0.596 4.556 3.960 0.000 0.000 0.310 113 G HA3 0.596 4.556 3.960 0.000 0.000 0.310 113 G C 0.303 175.215 174.900 0.019 0.000 1.123 113 G CA 0.158 45.291 45.100 0.054 0.000 0.873 113 G HN 1.160 nan 8.290 nan 0.000 0.460 114 G N -0.364 108.413 108.800 -0.037 0.000 2.316 114 G HA2 0.210 4.170 3.960 0.000 0.000 0.349 114 G HA3 0.210 4.170 3.960 0.000 0.000 0.349 114 G C -0.810 173.801 174.900 -0.482 0.000 1.274 114 G CA -0.323 44.692 45.100 -0.142 0.000 1.018 114 G HN 1.169 nan 8.290 nan 0.000 0.486 115 V N 0.581 120.237 119.914 -0.430 0.000 2.649 115 V HA 0.629 4.749 4.120 0.000 0.000 0.292 115 V C 0.666 176.711 176.094 -0.082 0.000 1.055 115 V CA 0.292 62.499 62.300 -0.155 0.000 1.023 115 V CB 1.366 33.150 31.823 -0.065 0.000 0.992 115 V HN 0.909 nan 8.190 nan 0.000 0.480 116 T N 3.819 118.388 114.554 0.024 0.000 2.824 116 T HA 0.614 4.964 4.350 0.000 0.000 0.282 116 T C -0.587 174.166 174.700 0.089 0.000 0.993 116 T CA -0.360 61.800 62.100 0.099 0.000 0.967 116 T CB 1.675 70.640 68.868 0.162 0.000 0.960 116 T HN 0.376 nan 8.240 nan 0.000 0.441 117 V N 2.406 122.353 119.914 0.055 0.000 2.604 117 V HA 0.863 4.983 4.120 0.000 0.000 0.305 117 V C -0.203 175.930 176.094 0.065 0.000 1.043 117 V CA -0.598 61.677 62.300 -0.043 0.000 0.888 117 V CB 1.893 33.610 31.823 -0.178 0.000 0.995 117 V HN 0.908 nan 8.190 nan 0.000 0.429 118 S N 2.548 118.295 115.700 0.079 0.000 2.548 118 S HA 0.590 5.060 4.470 0.000 0.000 0.278 118 S C 0.283 174.923 174.600 0.068 0.000 1.150 118 S CA 0.328 58.602 58.200 0.123 0.000 0.907 118 S CB 1.395 64.727 63.200 0.219 0.000 1.108 118 S HN 2.235 nan 8.310 nan 0.000 0.459 119 G N 2.436 111.248 108.800 0.019 0.000 2.395 119 G HA2 0.089 4.049 3.960 0.000 0.000 0.300 119 G HA3 0.089 4.049 3.960 0.000 0.000 0.300 119 G C 1.418 176.219 174.900 -0.164 0.000 0.998 119 G CA 1.168 46.242 45.100 -0.043 0.000 1.046 119 G HN 2.316 nan 8.290 nan 0.000 0.513 120 G N -1.658 107.066 108.800 -0.127 0.000 2.184 120 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 120 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 120 G C 0.198 175.003 174.900 -0.159 0.000 0.975 120 G CA 0.996 46.009 45.100 -0.145 0.000 0.642 120 G HN 1.354 nan 8.290 nan 0.000 0.536 121 H N -0.972 117.946 119.070 -0.254 0.000 2.569 121 H HA 0.664 5.220 4.556 0.000 0.000 0.357 121 H C -0.230 174.670 175.328 -0.713 0.000 1.153 121 H CA -0.825 54.897 56.048 -0.544 0.000 1.193 121 H CB 1.963 31.238 29.762 -0.812 0.000 1.602 121 H HN 0.137 nan 8.280 nan 0.000 0.523 122 V N 4.095 123.661 119.914 -0.580 0.000 2.370 122 V HA 0.220 4.340 4.120 0.000 0.000 0.283 122 V C -0.826 174.935 176.094 -0.555 0.000 1.023 122 V CA -0.688 61.312 62.300 -0.500 0.000 0.857 122 V CB 0.318 31.968 31.823 -0.289 0.000 0.985 122 V HN 0.548 nan 8.190 nan 0.000 0.443 123 Y N 5.132 125.362 120.300 -0.116 0.000 2.352 123 Y HA 0.753 5.303 4.550 0.000 0.000 0.339 123 Y C 0.087 175.955 175.900 -0.053 0.000 0.992 123 Y CA -0.957 57.077 58.100 -0.111 0.000 1.100 123 Y CB 1.634 40.060 38.460 -0.057 0.000 1.192 123 Y HN 0.437 nan 8.280 nan 0.000 0.458 124 I N 2.221 122.875 120.570 0.139 0.000 2.607 124 I HA 0.576 4.746 4.170 0.000 0.000 0.290 124 I C 0.073 176.302 176.117 0.186 0.000 1.129 124 I CA -0.896 60.474 61.300 0.116 0.000 1.042 124 I CB 2.442 40.474 38.000 0.053 0.000 1.242 124 I HN 0.752 nan 8.210 nan 0.000 0.421 125 G N 2.702 111.582 108.800 0.134 0.000 2.434 125 G HA2 0.707 4.667 3.960 0.000 0.000 0.330 125 G HA3 0.707 4.667 3.960 0.000 0.000 0.330 125 G C -0.687 174.292 174.900 0.132 0.000 1.155 125 G CA -0.376 44.802 45.100 0.129 0.000 0.917 125 G HN 0.661 nan 8.290 nan 0.000 0.493 126 S N -0.681 115.095 115.700 0.126 0.000 2.634 126 S HA 0.405 4.875 4.470 0.000 0.000 0.296 126 S C 0.359 174.995 174.600 0.061 0.000 1.104 126 S CA -0.695 57.572 58.200 0.112 0.000 0.920 126 S CB 2.202 65.518 63.200 0.193 0.000 1.111 126 S HN 0.578 nan 8.310 nan 0.000 0.493 127 E N 0.178 120.402 120.200 0.041 0.000 2.511 127 E HA 0.046 4.397 4.350 0.000 0.000 0.196 127 E C 0.545 177.157 176.600 0.020 0.000 1.066 127 E CA 0.349 56.763 56.400 0.024 0.000 0.871 127 E CB -0.100 29.605 29.700 0.008 0.000 0.863 127 E HN 0.525 nan 8.360 nan 0.000 0.520 128 K N 0.239 120.657 120.400 0.030 0.000 2.446 128 K HA 0.255 4.575 4.320 0.000 0.000 0.203 128 K C 0.295 176.901 176.600 0.010 0.000 1.027 128 K CA 0.304 56.605 56.287 0.023 0.000 1.166 128 K CB 0.751 33.273 32.500 0.037 0.000 0.869 128 K HN 0.071 nan 8.250 nan 0.000 0.504 129 A N 1.178 124.003 122.820 0.008 0.000 2.925 129 A HA -0.174 4.146 4.320 0.000 0.000 0.265 129 A C -0.227 177.337 177.584 -0.033 0.000 1.419 129 A CA 0.856 52.889 52.037 -0.007 0.000 0.807 129 A CB -1.284 17.711 19.000 -0.009 0.000 1.043 129 A HN 0.311 nan 8.150 nan 0.000 0.600 130 Q N -0.768 119.002 119.800 -0.051 0.000 2.306 130 Q HA 0.673 5.013 4.340 0.000 0.000 0.265 130 Q C -0.405 175.499 176.000 -0.161 0.000 1.022 130 Q CA -0.515 55.181 55.803 -0.178 0.000 0.853 130 Q CB 2.227 30.753 28.738 -0.354 0.000 1.327 130 Q HN 0.576 nan 8.270 nan 0.000 0.449 131 V N 2.800 122.610 119.914 -0.174 0.000 2.487 131 V HA 0.391 4.511 4.120 0.000 0.000 0.298 131 V C -1.169 174.833 176.094 -0.154 0.000 1.028 131 V CA -0.749 61.529 62.300 -0.036 0.000 0.860 131 V CB 0.971 32.876 31.823 0.136 0.000 0.991 131 V HN 0.602 nan 8.190 nan 0.000 0.427 132 Y N 2.414 122.682 120.300 -0.053 0.000 2.360 132 Y HA 0.743 5.293 4.550 0.000 0.000 0.337 132 Y C 0.460 176.074 175.900 -0.476 0.000 1.039 132 Y CA -0.667 57.304 58.100 -0.214 0.000 1.109 132 Y CB 1.891 40.258 38.460 -0.155 0.000 1.201 132 Y HN 0.678 nan 8.280 nan 0.000 0.458 133 A N 4.114 126.479 122.820 -0.759 0.000 2.291 133 A HA 0.733 5.053 4.320 0.000 0.000 0.311 133 A C -1.578 175.518 177.584 -0.814 0.000 1.224 133 A CA -0.555 50.814 52.037 -1.114 0.000 0.821 133 A CB 0.319 18.003 19.000 -2.194 0.000 1.172 133 A HN 0.563 nan 8.150 nan 0.000 0.494 134 L N 1.816 122.672 121.223 -0.612 0.000 2.331 134 L HA 0.379 4.719 4.340 0.000 0.000 0.275 134 L C 0.231 176.873 176.870 -0.380 0.000 1.022 134 L CA -0.499 54.074 54.840 -0.446 0.000 0.812 134 L CB 1.322 43.185 42.059 -0.327 0.000 1.257 134 L HN 0.748 nan 8.230 nan 0.000 0.435 135 N N -0.209 118.303 118.700 -0.313 0.000 2.475 135 N HA 0.124 4.864 4.740 0.000 0.000 0.267 135 N C 0.993 176.423 175.510 -0.134 0.000 1.169 135 N CA 0.344 53.303 53.050 -0.153 0.000 0.947 135 N CB 0.818 39.217 38.487 -0.147 0.000 1.061 135 N HN 0.791 nan 8.380 nan 0.000 0.466 136 T N -1.519 113.049 114.554 0.023 0.000 2.881 136 T HA -0.218 4.132 4.350 0.000 0.000 0.270 136 T C 1.945 176.889 174.700 0.406 0.000 1.068 136 T CA 1.329 63.588 62.100 0.265 0.000 1.131 136 T CB -0.353 68.612 68.868 0.161 0.000 0.871 136 T HN 0.519 nan 8.240 nan 0.000 0.479 137 S N 2.844 118.628 115.700 0.139 0.000 2.368 137 S HA -0.142 4.328 4.470 0.000 0.000 0.225 137 S C 1.492 176.124 174.600 0.053 0.000 1.030 137 S CA 1.354 59.625 58.200 0.119 0.000 0.999 137 S CB -0.378 62.839 63.200 0.029 0.000 0.844 137 S HN 0.808 nan 8.310 nan 0.000 0.459 138 D N -2.126 118.075 120.400 -0.331 0.000 2.480 138 D HA 0.265 4.905 4.640 0.000 0.000 0.276 138 D C 1.183 176.748 176.300 -1.225 0.000 1.294 138 D CA 0.410 54.074 54.000 -0.560 0.000 0.829 138 D CB -0.336 40.315 40.800 -0.248 0.000 1.242 138 D HN 0.642 nan 8.370 nan 0.000 0.513 139 G N 0.788 108.488 108.800 -1.833 0.000 2.179 139 G HA2 -0.291 3.669 3.960 0.000 0.000 0.260 139 G HA3 -0.291 3.669 3.960 0.000 0.000 0.260 139 G C 0.571 174.958 174.900 -0.855 0.000 0.977 139 G CA 0.702 44.566 45.100 -2.061 0.000 0.641 139 G HN 0.919 nan 8.290 nan 0.000 0.533 140 T N -1.308 112.906 114.554 -0.567 0.000 2.900 140 T HA 0.503 4.853 4.350 0.000 0.000 0.307 140 T C 0.580 175.104 174.700 -0.294 0.000 1.065 140 T CA -0.077 61.825 62.100 -0.330 0.000 1.105 140 T CB 2.156 70.889 68.868 -0.225 0.000 0.979 140 T HN 0.830 nan 8.240 nan 0.000 0.544 141 V N 3.228 123.018 119.914 -0.206 0.000 2.439 141 V HA 0.397 4.518 4.120 0.000 0.000 0.271 141 V C 1.441 177.429 176.094 -0.176 0.000 1.040 141 V CA 0.219 62.407 62.300 -0.185 0.000 1.002 141 V CB -0.140 31.635 31.823 -0.079 0.000 1.000 141 V HN 1.197 nan 8.190 nan 0.000 0.477 142 A N 6.572 129.216 122.820 -0.293 0.000 1.874 142 A HA 0.175 4.495 4.320 0.000 0.000 0.214 142 A C 0.731 178.293 177.584 -0.037 0.000 1.189 142 A CA 0.845 52.744 52.037 -0.230 0.000 0.615 142 A CB 0.235 18.929 19.000 -0.509 0.000 0.830 142 A HN 0.925 nan 8.150 nan 0.000 0.443 143 W N -2.773 118.442 121.300 -0.143 0.000 3.066 143 W HA 0.660 5.320 4.660 0.000 0.000 0.330 143 W C -1.476 174.997 176.519 -0.077 0.000 1.253 143 W CA -0.648 56.644 57.345 -0.088 0.000 1.187 143 W CB 0.748 30.163 29.460 -0.074 0.000 1.434 143 W HN 0.149 nan 8.180 nan 0.000 0.572 144 Q N 1.479 121.495 119.800 0.361 0.000 2.268 144 Q HA 0.509 4.849 4.340 0.000 0.000 0.266 144 Q C -1.644 174.450 176.000 0.158 0.000 1.006 144 Q CA -0.111 55.781 55.803 0.148 0.000 0.824 144 Q CB 2.784 31.481 28.738 -0.067 0.000 1.306 144 Q HN 0.428 nan 8.270 nan 0.000 0.424 145 T N 2.891 117.527 114.554 0.138 0.000 2.848 145 T HA 0.298 4.648 4.350 0.000 0.000 0.285 145 T C -1.052 173.624 174.700 -0.039 0.000 0.995 145 T CA -0.679 61.443 62.100 0.036 0.000 0.970 145 T CB 1.318 70.194 68.868 0.013 0.000 0.976 145 T HN 0.436 nan 8.240 nan 0.000 0.441 146 K N 3.684 124.052 120.400 -0.054 0.000 2.349 146 K HA 0.395 4.716 4.320 0.000 0.000 0.289 146 K C 0.030 176.603 176.600 -0.044 0.000 1.064 146 K CA -0.462 55.793 56.287 -0.054 0.000 0.947 146 K CB -0.324 32.150 32.500 -0.043 0.000 1.007 146 K HN 0.463 nan 8.250 nan 0.000 0.478 147 V N 1.361 121.253 119.914 -0.037 0.000 3.336 147 V HA 0.623 4.743 4.120 0.000 0.000 0.314 147 V C 1.051 177.132 176.094 -0.020 0.000 1.088 147 V CA 0.019 62.301 62.300 -0.030 0.000 1.033 147 V CB 1.102 32.912 31.823 -0.022 0.000 1.181 147 V HN 0.694 nan 8.190 nan 0.000 0.449 148 A N -0.080 122.732 122.820 -0.013 0.000 2.206 148 A HA 0.617 4.937 4.320 0.000 0.000 0.211 148 A C 1.133 178.715 177.584 -0.003 0.000 1.158 148 A CA 1.087 53.121 52.037 -0.005 0.000 0.761 148 A CB -1.006 17.997 19.000 0.006 0.000 0.801 148 A HN 1.939 nan 8.150 nan 0.000 0.473 149 G N -1.383 107.414 108.800 -0.005 0.000 2.488 149 G HA2 0.439 4.399 3.960 0.000 0.000 0.301 149 G HA3 0.439 4.399 3.960 0.000 0.000 0.301 149 G C -1.444 173.452 174.900 -0.007 0.000 1.339 149 G CA -0.877 44.219 45.100 -0.007 0.000 0.803 149 G HN 0.167 nan 8.290 nan 0.000 0.482 150 E N -0.118 120.078 120.200 -0.006 0.000 2.465 150 E HA 0.364 4.714 4.350 0.000 0.000 0.260 150 E C 0.249 176.849 176.600 0.001 0.000 0.980 150 E CA 0.482 56.883 56.400 0.002 0.000 0.927 150 E CB 1.089 30.793 29.700 0.007 0.000 0.934 150 E HN 0.650 nan 8.360 nan 0.000 0.459 151 A N 4.854 127.685 122.820 0.018 0.000 2.880 151 A HA 0.227 4.547 4.320 0.000 0.000 0.328 151 A C 0.583 178.194 177.584 0.044 0.000 1.440 151 A CA -0.414 51.640 52.037 0.028 0.000 1.068 151 A CB -0.284 18.740 19.000 0.040 0.000 1.163 151 A HN 0.650 nan 8.150 nan 0.000 0.510 152 L N 0.424 121.671 121.223 0.040 0.000 2.567 152 L HA 0.134 4.474 4.340 0.000 0.000 0.225 152 L C 0.597 177.521 176.870 0.090 0.000 1.119 152 L CA 0.296 55.178 54.840 0.069 0.000 0.871 152 L CB 0.073 42.179 42.059 0.078 0.000 1.036 152 L HN 0.485 nan 8.230 nan 0.000 0.459 153 S N -0.021 115.729 115.700 0.083 0.000 2.607 153 S HA 0.433 4.903 4.470 0.000 0.000 0.303 153 S C -0.185 174.481 174.600 0.110 0.000 1.086 153 S CA -0.824 57.443 58.200 0.112 0.000 0.995 153 S CB 1.780 65.054 63.200 0.124 0.000 1.084 153 S HN 0.239 nan 8.310 nan 0.000 0.507 154 R N 0.725 121.306 120.500 0.135 0.000 2.522 154 R HA 0.199 4.539 4.340 0.000 0.000 0.284 154 R C -2.930 173.427 176.300 0.095 0.000 1.032 154 R CA -0.924 55.250 56.100 0.123 0.000 1.049 154 R CB -0.824 29.591 30.300 0.191 0.000 0.956 154 R HN 0.168 nan 8.270 nan 0.000 0.422 155 P HA -0.033 nan 4.420 nan 0.000 0.266 155 P C -0.948 176.370 177.300 0.030 0.000 1.195 155 P CA -0.171 62.947 63.100 0.031 0.000 0.768 155 P CB 0.806 32.516 31.700 0.018 0.000 0.838 156 V N 4.433 124.345 119.914 -0.002 0.000 2.444 156 V HA 0.266 4.386 4.120 0.000 0.000 0.294 156 V C -0.006 176.070 176.094 -0.030 0.000 1.022 156 V CA -0.629 61.677 62.300 0.011 0.000 0.850 156 V CB 2.150 33.992 31.823 0.032 0.000 0.992 156 V HN 0.201 nan 8.190 nan 0.000 0.426 157 V N 3.750 123.658 119.914 -0.010 0.000 2.435 157 V HA 0.801 4.921 4.120 0.000 0.000 0.290 157 V C 0.059 176.162 176.094 0.015 0.000 1.030 157 V CA -0.114 62.171 62.300 -0.024 0.000 0.881 157 V CB 1.672 33.502 31.823 0.012 0.000 0.983 157 V HN 0.900 nan 8.190 nan 0.000 0.445 158 S N 2.570 118.275 115.700 0.009 0.000 2.548 158 S HA 0.410 4.880 4.470 0.000 0.000 0.278 158 S C -0.872 173.747 174.600 0.031 0.000 1.150 158 S CA -0.556 57.662 58.200 0.030 0.000 0.907 158 S CB 1.246 64.469 63.200 0.037 0.000 1.108 158 S HN 0.903 nan 8.310 nan 0.000 0.459 159 D N 2.769 123.192 120.400 0.038 0.000 2.708 159 D HA -0.167 4.473 4.640 0.000 0.000 0.236 159 D C 0.965 177.285 176.300 0.034 0.000 1.146 159 D CA 2.075 56.099 54.000 0.040 0.000 0.662 159 D CB -1.560 39.271 40.800 0.050 0.000 1.059 159 D HN 1.641 nan 8.370 nan 0.000 0.428 160 G N -1.227 107.592 108.800 0.031 0.000 2.162 160 G HA2 -0.314 3.646 3.960 0.000 0.000 0.260 160 G HA3 -0.314 3.646 3.960 0.000 0.000 0.260 160 G C 0.246 175.148 174.900 0.003 0.000 0.976 160 G CA 0.602 45.719 45.100 0.030 0.000 0.655 160 G HN 0.504 nan 8.290 nan 0.000 0.533 161 L N 0.040 121.249 121.223 -0.023 0.000 2.362 161 L HA 0.686 5.026 4.340 0.000 0.000 0.271 161 L C 0.100 176.894 176.870 -0.127 0.000 1.002 161 L CA -1.396 53.388 54.840 -0.094 0.000 0.818 161 L CB 2.383 44.370 42.059 -0.120 0.000 1.298 161 L HN -0.102 nan 8.230 nan 0.000 0.420 162 V N 4.125 123.925 119.914 -0.191 0.000 2.333 162 V HA 0.326 4.446 4.120 0.000 0.000 0.274 162 V C 0.125 176.091 176.094 -0.214 0.000 1.028 162 V CA -0.413 61.739 62.300 -0.247 0.000 0.851 162 V CB 1.214 32.830 31.823 -0.345 0.000 1.000 162 V HN 0.477 nan 8.190 nan 0.000 0.456 163 L N 6.157 127.283 121.223 -0.161 0.000 2.290 163 L HA 0.502 4.842 4.340 0.000 0.000 0.284 163 L C -0.474 176.353 176.870 -0.071 0.000 1.078 163 L CA -0.213 54.543 54.840 -0.140 0.000 0.815 163 L CB 0.902 42.922 42.059 -0.065 0.000 1.162 163 L HN 0.403 nan 8.230 nan 0.000 0.435 164 I N 3.151 123.682 120.570 -0.064 0.000 2.410 164 I HA 0.204 4.374 4.170 0.000 0.000 0.286 164 I C -0.136 176.036 176.117 0.092 0.000 1.009 164 I CA -0.269 61.037 61.300 0.011 0.000 1.111 164 I CB 1.379 39.372 38.000 -0.011 0.000 1.262 164 I HN 0.654 nan 8.210 nan 0.000 0.443 165 H N 5.752 124.828 119.070 0.009 0.000 2.640 165 H HA 0.335 4.892 4.556 0.000 0.000 0.297 165 H C -0.071 175.276 175.328 0.031 0.000 1.073 165 H CA -0.348 55.716 56.048 0.027 0.000 1.305 165 H CB 0.987 30.774 29.762 0.042 0.000 1.404 165 H HN 0.702 nan 8.280 nan 0.000 0.459 166 T N 1.264 115.803 114.554 -0.025 0.000 2.899 166 T HA 0.024 4.374 4.350 0.000 0.000 0.284 166 T C 1.557 176.125 174.700 -0.219 0.000 1.004 166 T CA -0.332 61.714 62.100 -0.091 0.000 1.043 166 T CB 1.474 70.330 68.868 -0.020 0.000 1.013 166 T HN 0.606 nan 8.240 nan 0.000 0.518 167 S N 0.851 116.469 115.700 -0.137 0.000 2.595 167 S HA -0.101 4.369 4.470 0.000 0.000 0.235 167 S C 1.048 175.593 174.600 -0.093 0.000 0.974 167 S CA 0.389 58.510 58.200 -0.131 0.000 0.942 167 S CB -0.769 62.395 63.200 -0.059 0.000 0.766 167 S HN 0.888 nan 8.310 nan 0.000 0.536 168 N N 0.427 119.088 118.700 -0.066 0.000 2.328 168 N HA 0.313 5.053 4.740 0.000 0.000 0.247 168 N C 0.905 176.414 175.510 -0.001 0.000 1.165 168 N CA 0.141 53.175 53.050 -0.028 0.000 0.873 168 N CB -0.072 38.408 38.487 -0.012 0.000 1.125 168 N HN 0.494 nan 8.380 nan 0.000 0.513 169 G N -0.243 108.559 108.800 0.002 0.000 2.131 169 G HA2 -0.251 3.710 3.960 0.000 0.000 0.223 169 G HA3 -0.251 3.710 3.960 0.000 0.000 0.223 169 G C -0.520 174.468 174.900 0.147 0.000 0.990 169 G CA -0.191 44.966 45.100 0.095 0.000 0.671 169 G HN 0.475 nan 8.290 nan 0.000 0.521 170 Q N -0.941 118.946 119.800 0.144 0.000 2.306 170 Q HA 0.793 5.134 4.340 0.000 0.000 0.265 170 Q C -0.426 175.715 176.000 0.236 0.000 1.022 170 Q CA -0.804 55.092 55.803 0.155 0.000 0.853 170 Q CB 2.294 31.087 28.738 0.091 0.000 1.327 170 Q HN 0.350 nan 8.270 nan 0.000 0.449 171 L N 1.931 123.272 121.223 0.197 0.000 2.287 171 L HA 0.419 4.759 4.340 0.000 0.000 0.287 171 L C -1.304 175.646 176.870 0.132 0.000 1.022 171 L CA 0.182 55.131 54.840 0.182 0.000 0.814 171 L CB 1.277 43.447 42.059 0.186 0.000 1.217 171 L HN 0.588 nan 8.230 nan 0.000 0.420 172 Q N 3.696 123.475 119.800 -0.036 0.000 2.353 172 Q HA 0.807 5.147 4.340 0.000 0.000 0.268 172 Q C -1.058 174.640 176.000 -0.503 0.000 1.045 172 Q CA -0.898 54.775 55.803 -0.217 0.000 0.811 172 Q CB 2.258 30.922 28.738 -0.124 0.000 1.305 172 Q HN 0.805 nan 8.270 nan 0.000 0.447 173 A N 3.710 125.975 122.820 -0.926 0.000 2.273 173 A HA 0.624 4.944 4.320 0.000 0.000 0.315 173 A C -0.813 176.405 177.584 -0.611 0.000 1.256 173 A CA -0.547 50.903 52.037 -0.978 0.000 0.851 173 A CB 0.392 18.285 19.000 -1.844 0.000 1.172 173 A HN 0.675 nan 8.150 nan 0.000 0.508 174 L N 2.573 123.552 121.223 -0.407 0.000 2.325 174 L HA 0.361 4.701 4.340 0.000 0.000 0.278 174 L C -0.204 176.482 176.870 -0.307 0.000 1.023 174 L CA -1.142 53.485 54.840 -0.356 0.000 0.811 174 L CB 1.272 43.137 42.059 -0.324 0.000 1.249 174 L HN 0.614 nan 8.230 nan 0.000 0.431 175 N N 2.206 120.713 118.700 -0.322 0.000 2.447 175 N HA -0.038 4.702 4.740 0.000 0.000 0.263 175 N C 0.983 176.404 175.510 -0.149 0.000 1.226 175 N CA 0.048 52.969 53.050 -0.216 0.000 0.906 175 N CB 1.058 39.419 38.487 -0.210 0.000 1.060 175 N HN 0.672 nan 8.380 nan 0.000 0.468 176 E N 1.355 121.592 120.200 0.062 0.000 2.268 176 E HA -0.115 4.235 4.350 0.000 0.000 0.195 176 E C 1.145 178.072 176.600 0.544 0.000 0.995 176 E CA 0.836 57.470 56.400 0.391 0.000 0.836 176 E CB 0.018 29.951 29.700 0.389 0.000 0.763 176 E HN 0.566 nan 8.360 nan 0.000 0.491 177 A N 2.314 125.273 122.820 0.232 0.000 1.897 177 A HA -0.149 4.171 4.320 0.000 0.000 0.215 177 A C 1.630 179.307 177.584 0.154 0.000 1.181 177 A CA 1.624 53.805 52.037 0.240 0.000 0.620 177 A CB -0.083 18.977 19.000 0.101 0.000 0.821 177 A HN 0.448 nan 8.150 nan 0.000 0.443 178 D N -4.536 115.727 120.400 -0.229 0.000 2.520 178 D HA 0.293 4.934 4.640 0.000 0.000 0.223 178 D C 1.022 176.659 176.300 -1.105 0.000 1.186 178 D CA 0.865 54.606 54.000 -0.432 0.000 0.821 178 D CB -0.462 40.214 40.800 -0.207 0.000 1.072 178 D HN 0.800 nan 8.370 nan 0.000 0.518 179 G N 0.241 107.996 108.800 -1.743 0.000 2.168 179 G HA2 -0.169 3.791 3.960 0.000 0.000 0.263 179 G HA3 -0.169 3.791 3.960 0.000 0.000 0.263 179 G C 0.612 174.955 174.900 -0.928 0.000 0.977 179 G CA 0.244 44.012 45.100 -2.219 0.000 0.659 179 G HN 0.899 nan 8.290 nan 0.000 0.533 180 A N -0.280 122.187 122.820 -0.588 0.000 2.462 180 A HA 0.598 4.918 4.320 0.000 0.000 0.243 180 A C 0.816 178.213 177.584 -0.311 0.000 1.076 180 A CA 0.375 52.205 52.037 -0.346 0.000 0.773 180 A CB 0.752 19.608 19.000 -0.239 0.000 1.010 180 A HN 1.190 nan 8.150 nan 0.000 0.493 181 V N 3.918 123.693 119.914 -0.232 0.000 2.439 181 V HA 0.031 4.151 4.120 0.000 0.000 0.271 181 V C 1.484 177.472 176.094 -0.176 0.000 1.040 181 V CA 0.389 62.560 62.300 -0.215 0.000 1.002 181 V CB 0.480 32.213 31.823 -0.150 0.000 1.000 181 V HN 1.126 nan 8.190 nan 0.000 0.477 182 K N 5.761 126.019 120.400 -0.236 0.000 2.067 182 K HA 0.047 4.367 4.320 0.000 0.000 0.203 182 K C 0.383 176.994 176.600 0.019 0.000 1.048 182 K CA 0.781 56.986 56.287 -0.137 0.000 0.954 182 K CB 0.385 32.777 32.500 -0.179 0.000 0.737 182 K HN 0.817 nan 8.250 nan 0.000 0.444 183 W N -0.757 120.512 121.300 -0.053 0.000 3.074 183 W HA 0.442 5.102 4.660 0.000 0.000 0.332 183 W C -1.802 174.694 176.519 -0.039 0.000 1.253 183 W CA -0.896 56.423 57.345 -0.044 0.000 1.180 183 W CB 0.795 30.230 29.460 -0.041 0.000 1.445 183 W HN -0.346 nan 8.180 nan 0.000 0.573 184 T N 1.638 116.451 114.554 0.432 0.000 2.921 184 T HA 0.460 4.810 4.350 0.000 0.000 0.297 184 T C -1.069 173.808 174.700 0.295 0.000 1.013 184 T CA -0.424 61.857 62.100 0.301 0.000 0.990 184 T CB 2.318 71.260 68.868 0.123 0.000 1.023 184 T HN 0.331 nan 8.240 nan 0.000 0.447 185 V N 3.416 123.505 119.914 0.290 0.000 2.495 185 V HA 0.458 4.578 4.120 0.000 0.000 0.298 185 V C -0.113 176.041 176.094 0.101 0.000 1.031 185 V CA -1.025 61.358 62.300 0.138 0.000 0.871 185 V CB 1.894 33.762 31.823 0.075 0.000 0.988 185 V HN 0.787 nan 8.190 nan 0.000 0.432 186 N N 2.810 121.544 118.700 0.058 0.000 2.422 186 N HA 0.438 5.178 4.740 0.000 0.000 0.264 186 N C 0.707 176.241 175.510 0.040 0.000 1.063 186 N CA -0.286 52.795 53.050 0.052 0.000 0.959 186 N CB 1.257 39.766 38.487 0.036 0.000 1.087 186 N HN 0.621 nan 8.380 nan 0.000 0.483 187 L N 1.010 122.268 121.223 0.058 0.000 2.189 187 L HA 0.288 4.628 4.340 0.000 0.000 0.199 187 L C 0.982 177.880 176.870 0.045 0.000 1.074 187 L CA 0.989 55.858 54.840 0.048 0.000 0.783 187 L CB -0.382 41.722 42.059 0.075 0.000 0.955 187 L HN 0.650 nan 8.230 nan 0.000 0.460 196 G N 1.898 110.643 108.800 -0.091 0.000 2.627 196 G HA2 -0.124 3.836 3.960 0.000 0.000 0.680 196 G HA3 -0.124 3.836 3.960 0.000 0.000 0.680 196 G C -1.134 173.872 174.900 0.176 0.000 1.341 196 G CA -0.728 44.443 45.100 0.118 0.000 0.835 196 G HN 0.090 nan 8.290 nan 0.000 0.643 197 E N -0.240 120.089 120.200 0.214 0.000 2.390 197 E HA 0.578 4.928 4.350 0.000 0.000 0.261 197 E C 0.238 176.932 176.600 0.158 0.000 1.076 197 E CA 0.163 56.670 56.400 0.178 0.000 0.905 197 E CB 0.817 30.614 29.700 0.160 0.000 0.984 197 E HN 0.720 nan 8.360 nan 0.000 0.427 198 S N 1.855 117.654 115.700 0.165 0.000 2.564 198 S HA 0.436 4.906 4.470 0.000 0.000 0.141 198 S C -1.010 173.765 174.600 0.290 0.000 1.474 198 S CA -0.280 58.056 58.200 0.227 0.000 1.236 198 S CB 0.176 63.531 63.200 0.258 0.000 1.481 198 S HN 0.617 nan 8.310 nan 0.000 0.397 199 A N 3.796 126.729 122.820 0.189 0.000 2.302 199 A HA 0.835 5.156 4.320 0.000 0.000 0.285 199 A C -2.500 175.150 177.584 0.111 0.000 1.105 199 A CA -1.460 50.672 52.037 0.158 0.000 0.816 199 A CB 0.093 19.164 19.000 0.119 0.000 1.067 199 A HN 0.506 nan 8.150 nan 0.000 0.489 200 P HA 0.326 nan 4.420 nan 0.000 0.274 200 P C -0.381 176.940 177.300 0.034 0.000 1.246 200 P CA 0.012 63.121 63.100 0.015 0.000 0.795 200 P CB 0.826 32.528 31.700 0.003 0.000 1.006 201 T N 0.382 114.951 114.554 0.025 0.000 2.885 201 T HA 0.564 4.914 4.350 0.000 0.000 0.285 201 T C -0.279 174.440 174.700 0.032 0.000 1.019 201 T CA -0.330 61.794 62.100 0.040 0.000 1.010 201 T CB 1.096 69.999 68.868 0.057 0.000 1.022 201 T HN 0.524 nan 8.240 nan 0.000 0.466 202 T N -0.836 113.743 114.554 0.042 0.000 2.885 202 T HA 0.845 5.195 4.350 0.000 0.000 0.285 202 T C -0.898 173.829 174.700 0.045 0.000 1.019 202 T CA -1.010 61.113 62.100 0.039 0.000 1.010 202 T CB 1.680 70.574 68.868 0.043 0.000 1.022 202 T HN 0.824 nan 8.240 nan 0.000 0.466 203 A N 0.744 123.588 122.820 0.040 0.000 2.500 203 A HA 0.646 4.966 4.320 0.000 0.000 0.288 203 A C 0.175 177.783 177.584 0.040 0.000 1.045 203 A CA -0.345 51.721 52.037 0.047 0.000 0.830 203 A CB -0.318 18.717 19.000 0.059 0.000 1.337 203 A HN 2.523 nan 8.150 nan 0.000 0.400 204 F N 0.816 120.790 119.950 0.040 0.000 3.004 204 F HA 0.239 4.766 4.527 0.000 0.000 0.264 204 F C 2.080 177.896 175.800 0.027 0.000 0.979 204 F CA 1.724 59.745 58.000 0.035 0.000 0.896 204 F CB -1.715 37.307 39.000 0.037 0.000 0.813 204 F HN 2.963 nan 8.300 nan 0.000 0.804 205 G N -2.463 106.353 108.800 0.028 0.000 2.175 205 G HA2 0.455 4.415 3.960 0.000 0.000 0.244 205 G HA3 0.455 4.415 3.960 0.000 0.000 0.244 205 G C 0.531 175.436 174.900 0.008 0.000 0.982 205 G CA 1.090 46.203 45.100 0.022 0.000 0.641 205 G HN 3.209 nan 8.290 nan 0.000 0.527 206 A N -0.547 122.274 122.820 0.002 0.000 2.380 206 A HA 1.049 5.369 4.320 0.000 0.000 0.315 206 A C 0.143 177.717 177.584 -0.017 0.000 1.101 206 A CA 0.463 52.480 52.037 -0.033 0.000 0.771 206 A CB 1.690 20.654 19.000 -0.060 0.000 1.287 206 A HN 2.016 nan 8.150 nan 0.000 0.436 207 A N 0.701 123.498 122.820 -0.037 0.000 2.324 207 A HA 0.690 5.011 4.320 0.000 0.000 0.330 207 A C -0.796 176.722 177.584 -0.111 0.000 1.165 207 A CA -0.454 51.569 52.037 -0.022 0.000 0.813 207 A CB 0.976 20.010 19.000 0.057 0.000 1.197 207 A HN 1.190 nan 8.150 nan 0.000 0.484 208 V N 2.628 122.487 119.914 -0.091 0.000 2.487 208 V HA 0.553 4.673 4.120 0.000 0.000 0.298 208 V C -0.514 175.518 176.094 -0.104 0.000 1.028 208 V CA -0.465 61.749 62.300 -0.143 0.000 0.860 208 V CB 1.459 33.241 31.823 -0.068 0.000 0.991 208 V HN 0.675 nan 8.190 nan 0.000 0.427 209 V N 3.525 123.347 119.914 -0.154 0.000 2.656 209 V HA 0.834 4.954 4.120 0.000 0.000 0.307 209 V C 0.652 176.691 176.094 -0.092 0.000 1.051 209 V CA 0.117 62.315 62.300 -0.170 0.000 0.893 209 V CB 1.696 33.307 31.823 -0.352 0.000 0.999 209 V HN 0.936 nan 8.190 nan 0.000 0.426 210 G N 1.703 110.497 108.800 -0.009 0.000 3.075 210 G HA2 0.788 4.748 3.960 0.000 0.000 0.156 210 G HA3 0.788 4.748 3.960 0.000 0.000 0.156 210 G C 0.336 175.324 174.900 0.146 0.000 1.403 210 G CA -0.082 45.066 45.100 0.080 0.000 1.033 210 G HN 1.767 nan 8.290 nan 0.000 0.589 211 G N -2.473 106.446 108.800 0.197 0.000 2.757 211 G HA2 0.398 4.358 3.960 0.000 0.000 0.638 211 G HA3 0.398 4.358 3.960 0.000 0.000 0.638 211 G C -0.156 174.868 174.900 0.207 0.000 1.344 211 G CA 0.521 45.763 45.100 0.235 0.000 0.855 211 G HN 1.491 nan 8.290 nan 0.000 0.537 212 D N -1.101 119.392 120.400 0.155 0.000 2.423 212 D HA 0.651 5.291 4.640 0.000 0.000 0.238 212 D C 0.980 177.334 176.300 0.090 0.000 1.142 212 D CA 1.136 55.187 54.000 0.085 0.000 0.884 212 D CB 0.192 40.961 40.800 -0.052 0.000 1.199 212 D HN 1.937 nan 8.370 nan 0.000 0.438 213 N N -0.026 118.720 118.700 0.076 0.000 3.112 213 N HA 0.566 5.307 4.740 0.000 0.000 0.270 213 N C 1.367 177.005 175.510 0.213 0.000 1.385 213 N CA 0.278 53.366 53.050 0.062 0.000 0.986 213 N CB 0.339 38.818 38.487 -0.013 0.000 1.261 213 N HN 1.791 nan 8.380 nan 0.000 0.495 214 G N 0.185 109.183 108.800 0.330 0.000 2.176 214 G HA2 -0.208 3.752 3.960 0.000 0.000 0.253 214 G HA3 -0.208 3.752 3.960 0.000 0.000 0.253 214 G C 0.251 175.241 174.900 0.150 0.000 0.979 214 G CA 0.077 45.350 45.100 0.287 0.000 0.641 214 G HN 0.745 nan 8.290 nan 0.000 0.530 215 R N -0.351 120.230 120.500 0.135 0.000 2.532 215 R HA 0.607 4.947 4.340 0.000 0.000 0.295 215 R C -0.380 175.983 176.300 0.105 0.000 0.968 215 R CA -0.664 55.501 56.100 0.108 0.000 0.916 215 R CB 2.221 32.576 30.300 0.092 0.000 1.124 215 R HN 0.068 nan 8.270 nan 0.000 0.463 216 V N 1.991 121.982 119.914 0.129 0.000 2.472 216 V HA 0.352 4.472 4.120 0.000 0.000 0.290 216 V C -0.191 175.951 176.094 0.080 0.000 1.037 216 V CA -0.405 61.970 62.300 0.124 0.000 0.908 216 V CB 1.864 33.814 31.823 0.212 0.000 0.985 216 V HN 0.784 nan 8.190 nan 0.000 0.454 217 S N 2.618 118.238 115.700 -0.133 0.000 2.542 217 S HA 0.860 5.330 4.470 0.000 0.000 0.293 217 S C -0.300 173.900 174.600 -0.667 0.000 1.089 217 S CA -0.572 57.425 58.200 -0.338 0.000 0.961 217 S CB 1.942 65.022 63.200 -0.201 0.000 1.062 217 S HN 1.062 nan 8.310 nan 0.000 0.483 218 A N 1.833 124.007 122.820 -1.078 0.000 2.331 218 A HA 0.846 5.166 4.320 0.000 0.000 0.320 218 A C -0.330 176.900 177.584 -0.590 0.000 1.138 218 A CA -0.816 50.635 52.037 -0.977 0.000 0.790 218 A CB 0.679 18.717 19.000 -1.602 0.000 1.206 218 A HN 1.193 nan 8.150 nan 0.000 0.470 219 V N 1.085 120.769 119.914 -0.383 0.000 2.962 219 V HA 0.822 4.942 4.120 0.000 0.000 0.313 219 V C -0.405 175.530 176.094 -0.266 0.000 1.099 219 V CA -0.909 61.196 62.300 -0.324 0.000 0.971 219 V CB 1.276 32.896 31.823 -0.339 0.000 1.028 219 V HN 0.943 nan 8.190 nan 0.000 0.430 223 Q N -0.863 118.761 119.800 -0.293 0.000 2.057 223 Q HA 0.460 4.800 4.340 0.000 0.000 0.216 223 Q C 0.891 176.253 176.000 -1.062 0.000 0.788 223 Q CA 0.078 55.612 55.803 -0.449 0.000 1.053 223 Q CB 1.865 30.490 28.738 -0.188 0.000 1.210 223 Q HN 1.303 nan 8.270 nan 0.000 0.455 224 G N 1.495 109.322 108.800 -1.622 0.000 2.147 224 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 224 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 224 G C 0.121 174.563 174.900 -0.763 0.000 1.005 224 G CA 0.264 44.309 45.100 -1.759 0.000 0.713 224 G HN 0.285 nan 8.290 nan 0.000 0.515 228 W N 2.297 123.566 121.300 -0.051 0.000 3.066 228 W HA 0.721 5.381 4.660 0.000 0.000 0.330 228 W C -1.657 174.838 176.519 -0.041 0.000 1.253 228 W CA -0.536 56.782 57.345 -0.044 0.000 1.187 228 W CB 1.291 30.725 29.460 -0.044 0.000 1.434 228 W HN -0.086 nan 8.180 nan 0.000 0.572 229 Q N 1.162 121.205 119.800 0.406 0.000 2.397 229 Q HA 0.408 4.748 4.340 0.000 0.000 0.275 229 Q C -1.481 174.736 176.000 0.363 0.000 1.090 229 Q CA -0.942 55.063 55.803 0.336 0.000 0.809 229 Q CB 3.568 32.385 28.738 0.132 0.000 1.362 229 Q HN 0.370 nan 8.270 nan 0.000 0.431 230 Q N 1.343 121.340 119.800 0.327 0.000 2.359 230 Q HA 0.377 4.717 4.340 0.000 0.000 0.274 230 Q C -1.761 174.299 176.000 0.100 0.000 1.074 230 Q CA -0.604 55.284 55.803 0.142 0.000 0.810 230 Q CB 1.981 30.739 28.738 0.033 0.000 1.342 230 Q HN 0.553 nan 8.270 nan 0.000 0.427 231 R N 3.973 124.501 120.500 0.048 0.000 2.254 231 R HA 0.416 4.756 4.340 0.000 0.000 0.318 231 R C 0.329 176.633 176.300 0.006 0.000 1.031 231 R CA 0.051 56.176 56.100 0.041 0.000 0.905 231 R CB 0.287 30.608 30.300 0.036 0.000 1.050 231 R HN 0.894 nan 8.270 nan 0.000 0.456 232 I N -0.590 119.983 120.570 0.004 0.000 4.154 232 I HA 0.324 4.494 4.170 0.000 0.000 0.334 232 I C -0.151 175.923 176.117 -0.072 0.000 1.371 232 I CA -0.517 60.758 61.300 -0.041 0.000 1.110 232 I CB 1.120 39.091 38.000 -0.048 0.000 1.085 232 I HN 0.244 nan 8.210 nan 0.000 0.398 233 S N 0.374 116.041 115.700 -0.055 0.000 2.718 233 S HA 0.540 5.010 4.470 0.000 0.000 0.292 233 S C -0.130 174.444 174.600 -0.044 0.000 1.125 233 S CA -0.410 57.718 58.200 -0.121 0.000 1.013 233 S CB 1.436 64.554 63.200 -0.137 0.000 1.192 233 S HN 0.204 nan 8.310 nan 0.000 0.535 247 V N 2.718 122.691 119.914 0.098 0.000 2.465 247 V HA 0.317 4.437 4.120 0.000 0.000 0.279 247 V C -0.203 175.979 176.094 0.147 0.000 1.045 247 V CA -0.420 61.958 62.300 0.129 0.000 0.938 247 V CB 1.314 33.217 31.823 0.133 0.000 0.986 247 V HN 0.311 nan 8.190 nan 0.000 0.467 248 D N 3.759 124.254 120.400 0.159 0.000 2.374 248 D HA 0.089 4.730 4.640 0.000 0.000 0.240 248 D C 1.201 177.606 176.300 0.175 0.000 1.229 248 D CA -0.094 53.997 54.000 0.152 0.000 0.895 248 D CB 1.348 42.215 40.800 0.113 0.000 1.046 248 D HN 0.729 nan 8.370 nan 0.000 0.498 249 T N -0.162 114.495 114.554 0.173 0.000 3.188 249 T HA 0.049 4.399 4.350 0.000 0.000 0.250 249 T C 0.762 175.568 174.700 0.177 0.000 1.077 249 T CA -0.382 61.830 62.100 0.185 0.000 0.967 249 T CB -0.381 68.598 68.868 0.186 0.000 1.006 249 T HN 0.184 nan 8.240 nan 0.000 0.552 250 T N 5.202 119.846 114.554 0.151 0.000 2.829 250 T HA 0.229 4.579 4.350 0.000 0.000 0.293 250 T C -2.397 172.384 174.700 0.135 0.000 0.970 250 T CA -0.676 61.496 62.100 0.119 0.000 1.168 250 T CB 0.490 69.401 68.868 0.071 0.000 0.911 250 T HN 0.264 nan 8.240 nan 0.000 0.535 251 P HA 0.308 nan 4.420 nan 0.000 0.274 251 P C -0.916 176.487 177.300 0.172 0.000 1.231 251 P CA -0.508 62.705 63.100 0.187 0.000 0.790 251 P CB 0.596 32.377 31.700 0.136 0.000 0.951 252 V N 3.245 123.327 119.914 0.280 0.000 2.409 252 V HA 0.251 4.371 4.120 0.000 0.000 0.291 252 V C -0.099 176.194 176.094 0.331 0.000 1.020 252 V CA -0.604 61.842 62.300 0.243 0.000 0.848 252 V CB 1.939 33.886 31.823 0.207 0.000 0.990 252 V HN 0.207 nan 8.190 nan 0.000 0.430 253 V N 5.968 126.015 119.914 0.222 0.000 2.347 253 V HA 0.538 4.658 4.120 0.000 0.000 0.280 253 V C -0.291 175.929 176.094 0.210 0.000 1.021 253 V CA -0.453 61.968 62.300 0.201 0.000 0.847 253 V CB 1.689 33.589 31.823 0.127 0.000 0.990 253 V HN 0.599 nan 8.190 nan 0.000 0.444 254 V N 4.206 124.285 119.914 0.274 0.000 2.524 254 V HA 0.406 4.526 4.120 0.000 0.000 0.297 254 V C 0.201 176.421 176.094 0.210 0.000 1.035 254 V CA -0.986 61.467 62.300 0.255 0.000 0.867 254 V CB 1.390 33.414 31.823 0.336 0.000 1.004 254 V HN 1.030 nan 8.190 nan 0.000 0.426 255 N N 3.829 122.612 118.700 0.138 0.000 2.705 255 N HA -0.215 4.525 4.740 0.000 0.000 0.255 255 N C 1.063 176.621 175.510 0.080 0.000 1.008 255 N CA 0.773 53.886 53.050 0.104 0.000 0.742 255 N CB -0.676 37.878 38.487 0.111 0.000 0.906 255 N HN 1.496 nan 8.380 nan 0.000 0.541 256 G N -2.332 106.507 108.800 0.065 0.000 2.148 256 G HA2 -0.288 3.672 3.960 0.000 0.000 0.254 256 G HA3 -0.288 3.672 3.960 0.000 0.000 0.254 256 G C 0.001 174.893 174.900 -0.014 0.000 0.981 256 G CA 0.325 45.445 45.100 0.033 0.000 0.670 256 G HN 0.473 nan 8.290 nan 0.000 0.528 257 V N 0.395 120.288 119.914 -0.035 0.000 2.540 257 V HA 0.629 4.749 4.120 0.000 0.000 0.302 257 V C 0.336 176.266 176.094 -0.272 0.000 1.035 257 V CA -0.922 61.238 62.300 -0.233 0.000 0.873 257 V CB 2.136 33.726 31.823 -0.387 0.000 0.992 257 V HN 0.248 nan 8.190 nan 0.000 0.428 258 V N 5.177 124.907 119.914 -0.308 0.000 2.383 258 V HA 0.459 4.579 4.120 0.000 0.000 0.275 258 V C -0.538 175.340 176.094 -0.359 0.000 1.036 258 V CA -0.265 61.943 62.300 -0.153 0.000 0.889 258 V CB 0.819 32.657 31.823 0.024 0.000 0.985 258 V HN 0.640 nan 8.190 nan 0.000 0.459 259 F N 3.289 123.271 119.950 0.054 0.000 2.420 259 F HA 0.795 5.322 4.527 0.000 0.000 0.342 259 F C 0.454 176.327 175.800 0.122 0.000 1.113 259 F CA -0.363 57.632 58.000 -0.007 0.000 1.059 259 F CB 1.767 40.835 39.000 0.113 0.000 1.128 259 F HN 0.567 nan 8.300 nan 0.000 0.475 260 A N 4.010 126.884 122.820 0.090 0.000 2.517 260 A HA 0.744 5.064 4.320 0.000 0.000 0.297 260 A C -1.441 176.155 177.584 0.020 0.000 1.050 260 A CA -0.698 51.426 52.037 0.144 0.000 0.694 260 A CB 1.148 20.207 19.000 0.099 0.000 1.277 260 A HN 0.734 nan 8.150 nan 0.000 0.400 261 L N 1.964 123.267 121.223 0.133 0.000 2.312 261 L HA 0.619 4.960 4.340 0.000 0.000 0.281 261 L C 0.913 177.814 176.870 0.051 0.000 1.070 261 L CA -0.447 54.433 54.840 0.067 0.000 0.805 261 L CB 1.595 43.750 42.059 0.161 0.000 1.174 261 L HN 0.891 nan 8.230 nan 0.000 0.434 262 A N 2.155 124.958 122.820 -0.028 0.000 2.287 262 A HA 0.230 4.550 4.320 0.000 0.000 0.273 262 A C 0.544 178.084 177.584 -0.072 0.000 1.091 262 A CA -0.325 51.658 52.037 -0.090 0.000 0.817 262 A CB 0.175 19.032 19.000 -0.237 0.000 1.069 262 A HN 0.793 nan 8.150 nan 0.000 0.492 263 Y N 0.766 121.097 120.300 0.052 0.000 2.384 263 Y HA -0.208 4.342 4.550 0.000 0.000 0.289 263 Y C 1.460 177.384 175.900 0.040 0.000 1.152 263 Y CA 1.449 59.578 58.100 0.048 0.000 1.258 263 Y CB -0.871 37.614 38.460 0.041 0.000 0.979 263 Y HN 0.642 nan 8.280 nan 0.000 0.549 264 N N 0.219 118.721 118.700 -0.329 0.000 2.398 264 N HA 0.133 4.873 4.740 0.000 0.000 0.188 264 N C 1.490 176.967 175.510 -0.056 0.000 1.122 264 N CA 0.704 53.671 53.050 -0.139 0.000 0.866 264 N CB -0.036 38.297 38.487 -0.256 0.000 0.970 264 N HN 0.572 nan 8.380 nan 0.000 0.462 265 G N -0.694 108.080 108.800 -0.044 0.000 2.157 265 G HA2 -0.272 3.688 3.960 0.000 0.000 0.239 265 G HA3 -0.272 3.688 3.960 0.000 0.000 0.239 265 G C -0.608 174.279 174.900 -0.023 0.000 0.982 265 G CA -0.201 44.900 45.100 0.000 0.000 0.650 265 G HN 0.438 nan 8.290 nan 0.000 0.527 266 N N 0.120 118.782 118.700 -0.064 0.000 2.520 266 N HA 0.486 5.226 4.740 0.000 0.000 0.273 266 N C -0.053 175.416 175.510 -0.068 0.000 1.155 266 N CA -0.271 52.745 53.050 -0.057 0.000 0.967 266 N CB 1.640 40.082 38.487 -0.075 0.000 1.092 266 N HN 0.353 nan 8.380 nan 0.000 0.457 267 L N 1.782 122.970 121.223 -0.058 0.000 2.289 267 L HA 0.482 4.822 4.340 0.000 0.000 0.285 267 L C -0.302 176.458 176.870 -0.183 0.000 1.049 267 L CA 0.141 54.904 54.840 -0.128 0.000 0.804 267 L CB 1.002 42.998 42.059 -0.105 0.000 1.195 267 L HN 0.464 nan 8.230 nan 0.000 0.428 268 T N 4.075 118.424 114.554 -0.341 0.000 2.900 268 T HA 0.829 5.179 4.350 0.000 0.000 0.295 268 T C -0.908 173.317 174.700 -0.792 0.000 1.044 268 T CA -0.411 61.372 62.100 -0.528 0.000 0.995 268 T CB 1.713 70.397 68.868 -0.307 0.000 1.072 268 T HN 0.794 nan 8.240 nan 0.000 0.473 269 A N 2.970 125.052 122.820 -1.231 0.000 2.318 269 A HA 0.859 5.179 4.320 0.000 0.000 0.324 269 A C -0.847 176.298 177.584 -0.732 0.000 1.170 269 A CA -0.656 50.692 52.037 -1.147 0.000 0.810 269 A CB 0.445 18.482 19.000 -1.605 0.000 1.198 269 A HN 0.781 nan 8.150 nan 0.000 0.484 270 L N 1.180 122.075 121.223 -0.547 0.000 2.341 270 L HA 0.415 4.755 4.340 0.000 0.000 0.267 270 L C -0.462 176.192 176.870 -0.360 0.000 1.009 270 L CA -0.985 53.611 54.840 -0.407 0.000 0.819 270 L CB 2.082 43.944 42.059 -0.329 0.000 1.323 270 L HN 0.826 nan 8.230 nan 0.000 0.425 271 D N 0.826 121.021 120.400 -0.342 0.000 2.371 271 D HA 0.093 4.733 4.640 0.000 0.000 0.256 271 D C 0.822 176.987 176.300 -0.225 0.000 1.193 271 D CA -0.368 53.477 54.000 -0.258 0.000 0.881 271 D CB 1.189 41.845 40.800 -0.240 0.000 1.143 271 D HN 0.410 nan 8.370 nan 0.000 0.473 272 L N 5.027 126.213 121.223 -0.062 0.000 2.042 272 L HA -0.153 4.187 4.340 0.000 0.000 0.210 272 L C 1.969 178.976 176.870 0.228 0.000 1.076 272 L CA 1.709 56.629 54.840 0.133 0.000 0.749 272 L CB -0.262 41.863 42.059 0.109 0.000 0.893 272 L HN 0.500 nan 8.230 nan 0.000 0.432 273 R N -0.892 119.646 120.500 0.063 0.000 2.092 273 R HA -0.036 4.304 4.340 0.000 0.000 0.231 273 R C 2.036 178.350 176.300 0.023 0.000 1.119 273 R CA 1.550 57.704 56.100 0.090 0.000 0.970 273 R CB -0.386 29.925 30.300 0.018 0.000 0.864 273 R HN 0.655 nan 8.270 nan 0.000 0.440 274 S N -2.171 113.342 115.700 -0.312 0.000 2.549 274 S HA 0.212 4.682 4.470 0.000 0.000 0.225 274 S C 1.356 175.231 174.600 -1.208 0.000 1.039 274 S CA 0.276 58.168 58.200 -0.512 0.000 0.942 274 S CB 1.292 64.311 63.200 -0.303 0.000 0.881 274 S HN 0.430 nan 8.310 nan 0.000 0.503 275 G N 1.518 109.311 108.800 -1.678 0.000 2.162 275 G HA2 -0.272 3.688 3.960 0.000 0.000 0.260 275 G HA3 -0.272 3.688 3.960 0.000 0.000 0.260 275 G C -0.120 174.261 174.900 -0.865 0.000 0.976 275 G CA 0.230 44.117 45.100 -2.021 0.000 0.655 275 G HN 0.615 nan 8.290 nan 0.000 0.533 276 Q N -0.249 119.204 119.800 -0.578 0.000 2.330 276 Q HA 0.456 4.796 4.340 0.000 0.000 0.279 276 Q C 1.205 177.017 176.000 -0.313 0.000 1.024 276 Q CA 0.135 55.730 55.803 -0.347 0.000 0.900 276 Q CB 0.889 29.477 28.738 -0.250 0.000 1.221 276 Q HN 0.565 nan 8.270 nan 0.000 0.396 280 K N 1.648 122.216 120.400 0.281 0.000 2.422 280 K HA 0.775 5.095 4.320 0.000 0.000 0.251 280 K C -1.227 175.546 176.600 0.288 0.000 0.933 280 K CA -1.253 55.125 56.287 0.153 0.000 0.798 280 K CB 2.802 35.312 32.500 0.017 0.000 1.238 280 K HN 0.623 nan 8.250 nan 0.000 0.428 281 R N 1.413 122.068 120.500 0.258 0.000 2.358 281 R HA 0.441 4.781 4.340 0.000 0.000 0.309 281 R C -0.120 176.221 176.300 0.069 0.000 1.026 281 R CA 0.172 56.377 56.100 0.175 0.000 0.909 281 R CB 1.097 31.531 30.300 0.222 0.000 1.153 281 R HN 0.902 nan 8.270 nan 0.000 0.515 282 E N 4.662 124.883 120.200 0.035 0.000 2.346 282 E HA 0.173 4.524 4.350 0.000 0.000 0.317 282 E C 1.444 178.046 176.600 0.003 0.000 1.404 282 E CA 0.516 56.920 56.400 0.007 0.000 1.534 282 E CB -0.433 29.268 29.700 0.001 0.000 1.309 282 E HN 0.681 nan 8.360 nan 0.000 0.499 283 L N 0.496 121.722 121.223 0.005 0.000 1.965 283 L HA 0.193 4.533 4.340 0.000 0.000 0.226 283 L C 2.114 178.985 176.870 0.001 0.000 1.083 283 L CA 2.808 57.648 54.840 0.000 0.000 0.790 283 L CB -1.319 40.740 42.059 -0.001 0.000 0.898 283 L HN 0.690 nan 8.230 nan 0.000 0.439 284 G N -3.993 104.809 108.800 0.003 0.000 3.194 284 G HA2 0.475 4.436 3.960 0.000 0.000 0.160 284 G HA3 0.475 4.436 3.960 0.000 0.000 0.160 284 G C 0.462 175.369 174.900 0.011 0.000 1.267 284 G CA 0.755 45.855 45.100 0.001 0.000 0.962 284 G HN 1.472 nan 8.290 nan 0.000 0.612 285 S N -1.490 114.219 115.700 0.014 0.000 3.858 285 S HA -0.160 4.310 4.470 0.000 0.000 0.356 285 S C -0.005 174.621 174.600 0.042 0.000 1.013 285 S CA 0.283 58.502 58.200 0.032 0.000 1.083 285 S CB -2.054 61.168 63.200 0.037 0.000 0.883 285 S HN 0.841 nan 8.310 nan 0.000 0.475 286 V N 1.563 121.503 119.914 0.043 0.000 2.607 286 V HA 0.312 4.432 4.120 0.000 0.000 0.289 286 V C 1.303 177.456 176.094 0.098 0.000 1.053 286 V CA -0.466 61.874 62.300 0.066 0.000 0.996 286 V CB 1.611 33.468 31.823 0.058 0.000 0.995 286 V HN 0.425 nan 8.190 nan 0.000 0.476 287 N N 1.368 120.138 118.700 0.117 0.000 2.499 287 N HA 0.138 4.878 4.740 0.000 0.000 0.182 287 N C -0.066 175.542 175.510 0.163 0.000 1.034 287 N CA 0.558 53.686 53.050 0.131 0.000 0.882 287 N CB 0.447 39.005 38.487 0.118 0.000 1.125 287 N HN 0.718 nan 8.380 nan 0.000 0.436 288 D N -0.771 119.736 120.400 0.178 0.000 2.753 288 D HA 0.288 4.928 4.640 0.000 0.000 0.224 288 D C -1.133 175.320 176.300 0.254 0.000 1.213 288 D CA -0.429 53.673 54.000 0.171 0.000 0.833 288 D CB 2.442 43.295 40.800 0.089 0.000 1.607 288 D HN 0.025 nan 8.370 nan 0.000 0.463 289 F N -0.207 119.769 119.950 0.043 0.000 2.662 289 F HA 0.737 5.264 4.527 -0.000 0.000 0.312 289 F C -1.585 174.231 175.800 0.027 0.000 1.113 289 F CA -1.058 56.961 58.000 0.032 0.000 0.951 289 F CB 1.310 40.319 39.000 0.015 0.000 1.344 289 F HN 0.278 nan 8.300 nan 0.000 0.462 290 I N 0.117 120.710 120.570 0.038 0.000 2.934 290 I HA 0.868 5.038 4.170 0.000 0.000 0.306 290 I C -1.727 174.442 176.117 0.087 0.000 1.110 290 I CA -1.491 59.774 61.300 -0.058 0.000 1.019 290 I CB 2.206 40.215 38.000 0.016 0.000 1.227 290 I HN 0.539 nan 8.210 nan 0.000 0.434 291 V N 2.189 122.104 119.914 0.002 0.000 2.495 291 V HA 0.571 4.691 4.120 0.000 0.000 0.298 291 V C -1.164 174.928 176.094 -0.003 0.000 1.031 291 V CA -0.075 62.182 62.300 -0.071 0.000 0.871 291 V CB 1.570 33.268 31.823 -0.208 0.000 0.988 291 V HN 0.905 nan 8.190 nan 0.000 0.432 292 D N 2.626 123.024 120.400 -0.003 0.000 2.977 292 D HA 0.582 5.222 4.640 0.000 0.000 0.220 292 D C 0.446 176.768 176.300 0.037 0.000 1.267 292 D CA 0.857 54.900 54.000 0.071 0.000 0.884 292 D CB 1.887 42.807 40.800 0.201 0.000 1.667 292 D HN 0.919 nan 8.370 nan 0.000 0.536 293 G N 3.654 112.480 108.800 0.044 0.000 2.611 293 G HA2 -0.368 3.592 3.960 0.000 0.000 0.301 293 G HA3 -0.368 3.592 3.960 0.000 0.000 0.301 293 G C 0.375 175.276 174.900 0.003 0.000 1.233 293 G CA 0.490 45.610 45.100 0.034 0.000 0.993 293 G HN 0.673 nan 8.290 nan 0.000 0.553 294 N N 1.239 119.931 118.700 -0.014 0.000 2.376 294 N HA 0.386 5.126 4.740 0.000 0.000 0.249 294 N C 0.395 175.837 175.510 -0.113 0.000 1.140 294 N CA -0.056 52.972 53.050 -0.037 0.000 0.870 294 N CB 0.413 38.889 38.487 -0.018 0.000 1.124 294 N HN 0.374 nan 8.380 nan 0.000 0.505 295 R N 0.304 120.692 120.500 -0.187 0.000 2.795 295 R HA 0.550 4.890 4.340 0.000 0.000 0.275 295 R C -1.032 174.972 176.300 -0.494 0.000 0.981 295 R CA -0.745 55.123 56.100 -0.386 0.000 0.917 295 R CB 2.196 32.172 30.300 -0.540 0.000 1.202 295 R HN 0.011 nan 8.270 nan 0.000 0.469 296 I N 2.257 122.492 120.570 -0.558 0.000 2.406 296 I HA 0.344 4.514 4.170 0.000 0.000 0.290 296 I C -1.156 174.629 176.117 -0.553 0.000 0.999 296 I CA -0.778 60.267 61.300 -0.425 0.000 1.124 296 I CB 1.291 39.142 38.000 -0.250 0.000 1.289 296 I HN 0.406 nan 8.210 nan 0.000 0.441 297 Y N 6.728 127.009 120.300 -0.031 0.000 2.352 297 Y HA 0.671 5.221 4.550 -0.000 0.000 0.339 297 Y C -0.254 175.663 175.900 0.028 0.000 0.992 297 Y CA -1.028 57.039 58.100 -0.055 0.000 1.100 297 Y CB 1.579 40.035 38.460 -0.007 0.000 1.192 297 Y HN 0.349 nan 8.280 nan 0.000 0.458 298 L N 0.456 121.761 121.223 0.137 0.000 2.376 298 L HA 0.992 5.332 4.340 0.000 0.000 0.258 298 L C -1.588 175.349 176.870 0.112 0.000 1.013 298 L CA -1.213 53.714 54.840 0.145 0.000 0.822 298 L CB 1.762 43.886 42.059 0.110 0.000 1.388 298 L HN 0.250 nan 8.230 nan 0.000 0.413 299 V N 1.754 121.739 119.914 0.118 0.000 2.487 299 V HA 0.519 4.639 4.120 0.000 0.000 0.298 299 V C -0.711 175.435 176.094 0.087 0.000 1.028 299 V CA -0.305 62.053 62.300 0.096 0.000 0.860 299 V CB 1.333 33.213 31.823 0.095 0.000 0.991 299 V HN 1.050 nan 8.190 nan 0.000 0.427 300 D N 3.136 123.574 120.400 0.063 0.000 2.466 300 D HA 0.147 4.787 4.640 0.000 0.000 0.262 300 D C 1.133 177.467 176.300 0.057 0.000 1.177 300 D CA -0.526 53.507 54.000 0.055 0.000 1.035 300 D CB 0.758 41.579 40.800 0.035 0.000 1.105 300 D HN 0.575 nan 8.370 nan 0.000 0.551 301 Q N -0.618 119.218 119.800 0.059 0.000 2.364 301 Q HA -0.121 4.219 4.340 0.000 0.000 0.209 301 Q C 0.257 176.301 176.000 0.073 0.000 0.977 301 Q CA 1.040 56.888 55.803 0.074 0.000 0.885 301 Q CB -0.335 28.449 28.738 0.076 0.000 0.941 301 Q HN 0.311 nan 8.270 nan 0.000 0.464 302 N N 0.842 119.557 118.700 0.025 0.000 2.280 302 N HA 0.006 4.746 4.740 0.000 0.000 0.192 302 N C -0.679 174.734 175.510 -0.161 0.000 1.109 302 N CA 0.602 53.605 53.050 -0.078 0.000 0.855 302 N CB 0.550 38.959 38.487 -0.130 0.000 0.974 302 N HN 0.250 nan 8.380 nan 0.000 0.482 303 D N 0.174 120.552 120.400 -0.036 0.000 3.068 303 D HA -0.163 4.477 4.640 0.000 0.000 0.218 303 D C -0.192 176.101 176.300 -0.011 0.000 1.145 303 D CA 0.526 54.520 54.000 -0.011 0.000 0.896 303 D CB -1.102 39.693 40.800 -0.008 0.000 1.105 303 D HN 0.391 nan 8.370 nan 0.000 0.423 304 R N 0.248 120.740 120.500 -0.013 0.000 2.543 304 R HA 0.456 4.797 4.340 0.000 0.000 0.277 304 R C 0.617 176.957 176.300 0.067 0.000 1.074 304 R CA -0.192 55.922 56.100 0.023 0.000 1.076 304 R CB 1.201 31.510 30.300 0.015 0.000 0.993 304 R HN -0.112 nan 8.270 nan 0.000 0.459 308 L N 1.603 122.536 121.223 -0.483 0.000 2.319 308 L HA 0.724 5.064 4.340 0.000 0.000 0.267 308 L C 0.979 177.645 176.870 -0.340 0.000 1.011 308 L CA -0.903 53.723 54.840 -0.357 0.000 0.818 308 L CB 2.313 44.200 42.059 -0.286 0.000 1.316 308 L HN 0.937 nan 8.230 nan 0.000 0.432 309 T N -2.071 112.311 114.554 -0.286 0.000 2.898 309 T HA 0.164 4.515 4.350 0.000 0.000 0.301 309 T C 1.029 175.582 174.700 -0.245 0.000 1.049 309 T CA -0.383 61.571 62.100 -0.244 0.000 1.095 309 T CB 1.163 69.906 68.868 -0.210 0.000 0.976 309 T HN 0.596 nan 8.240 nan 0.000 0.539 310 I N 1.147 121.624 120.570 -0.154 0.000 2.916 310 I HA -0.095 4.075 4.170 0.000 0.000 0.267 310 I C 1.333 177.489 176.117 0.066 0.000 1.263 310 I CA 1.154 62.442 61.300 -0.020 0.000 1.471 310 I CB -0.233 37.790 38.000 0.038 0.000 1.089 310 I HN 0.867 nan 8.210 nan 0.000 0.468 311 D N -0.206 120.072 120.400 -0.204 0.000 2.328 311 D HA 0.138 4.778 4.640 0.000 0.000 0.226 311 D C 1.252 176.737 176.300 -1.357 0.000 1.066 311 D CA 0.612 54.352 54.000 -0.434 0.000 0.861 311 D CB 0.115 40.743 40.800 -0.286 0.000 0.912 311 D HN 0.259 nan 8.370 nan 0.000 0.521 312 G N -0.883 107.039 108.800 -1.464 0.000 2.131 312 G HA2 0.136 4.096 3.960 0.000 0.000 0.201 312 G HA3 0.136 4.096 3.960 0.000 0.000 0.201 312 G C 0.769 175.153 174.900 -0.859 0.000 1.000 312 G CA -0.088 43.736 45.100 -2.127 0.000 0.680 312 G HN 1.109 nan 8.290 nan 0.000 0.514 313 G N -1.407 107.062 108.800 -0.553 0.000 2.992 313 G HA2 0.201 4.161 3.960 0.000 0.000 0.340 313 G HA3 0.201 4.161 3.960 0.000 0.000 0.340 313 G C 0.808 175.529 174.900 -0.298 0.000 1.539 313 G CA 0.613 45.506 45.100 -0.345 0.000 0.997 313 G HN 2.053 nan 8.290 nan 0.000 0.561 314 V N -0.830 118.962 119.914 -0.204 0.000 4.156 314 V HA -0.200 3.920 4.120 0.000 0.000 0.472 314 V C 1.052 177.034 176.094 -0.188 0.000 0.683 314 V CA 1.455 63.653 62.300 -0.170 0.000 1.888 314 V CB -1.506 30.223 31.823 -0.157 0.000 2.269 314 V HN 1.575 nan 8.190 nan 0.000 0.499 315 T N 7.473 121.935 114.554 -0.153 0.000 2.738 315 T HA 0.405 4.755 4.350 0.000 0.000 0.294 315 T C 1.353 175.971 174.700 -0.137 0.000 0.914 315 T CA -0.246 61.757 62.100 -0.162 0.000 1.052 315 T CB 0.778 69.579 68.868 -0.111 0.000 0.897 315 T HN 0.507 nan 8.240 nan 0.000 0.522 316 L N 2.706 123.806 121.223 -0.206 0.000 2.056 316 L HA 0.162 4.502 4.340 0.000 0.000 0.207 316 L C 0.974 177.869 176.870 0.042 0.000 1.078 316 L CA 0.880 55.649 54.840 -0.117 0.000 0.749 316 L CB -0.001 41.953 42.059 -0.175 0.000 0.901 316 L HN 0.706 nan 8.230 nan 0.000 0.433 317 W N -2.947 118.344 121.300 -0.014 0.000 3.146 317 W HA 0.497 5.157 4.660 0.000 0.000 0.319 317 W C -1.386 175.124 176.519 -0.015 0.000 1.258 317 W CA -0.837 56.498 57.345 -0.016 0.000 1.189 317 W CB 0.804 30.255 29.460 -0.016 0.000 1.412 317 W HN -0.465 nan 8.180 nan 0.000 0.567 318 T N 2.255 117.051 114.554 0.403 0.000 2.848 318 T HA 0.290 4.640 4.350 0.000 0.000 0.285 318 T C -1.025 173.861 174.700 0.309 0.000 0.995 318 T CA -0.460 61.829 62.100 0.314 0.000 0.970 318 T CB 2.142 71.082 68.868 0.120 0.000 0.976 318 T HN 0.359 nan 8.240 nan 0.000 0.441 319 Q N 1.346 121.328 119.800 0.303 0.000 2.348 319 Q HA 0.548 4.888 4.340 0.000 0.000 0.265 319 Q C -0.178 175.861 176.000 0.065 0.000 0.998 319 Q CA -0.267 55.577 55.803 0.067 0.000 0.831 319 Q CB 1.001 29.684 28.738 -0.091 0.000 1.251 319 Q HN 0.536 nan 8.270 nan 0.000 0.456 320 S N 3.068 118.791 115.700 0.038 0.000 2.578 320 S HA 0.082 4.552 4.470 0.000 0.000 0.231 320 S C 0.004 174.628 174.600 0.041 0.000 0.994 320 S CA -0.248 57.972 58.200 0.033 0.000 0.956 320 S CB 0.348 63.559 63.200 0.019 0.000 0.870 320 S HN 0.638 nan 8.310 nan 0.000 0.494 321 D N 1.822 122.279 120.400 0.096 0.000 2.371 321 D HA 0.062 4.702 4.640 0.000 0.000 0.221 321 D C 0.963 177.300 176.300 0.062 0.000 0.986 321 D CA 0.661 54.737 54.000 0.127 0.000 0.899 321 D CB 0.021 40.997 40.800 0.294 0.000 0.902 321 D HN 0.387 nan 8.370 nan 0.000 0.530 322 L N 0.334 121.587 121.223 0.049 0.000 2.741 322 L HA 0.181 4.521 4.340 0.000 0.000 0.237 322 L C 0.288 177.132 176.870 -0.043 0.000 1.178 322 L CA -0.615 54.193 54.840 -0.052 0.000 0.973 322 L CB 0.097 42.098 42.059 -0.097 0.000 1.255 322 L HN -0.072 nan 8.230 nan 0.000 0.498 323 L N 1.586 122.775 121.223 -0.056 0.000 2.640 323 L HA -0.109 4.231 4.340 0.000 0.000 0.280 323 L C 0.988 177.792 176.870 -0.109 0.000 1.229 323 L CA 1.038 55.773 54.840 -0.174 0.000 0.919 323 L CB -0.558 41.391 42.059 -0.184 0.000 1.168 323 L HN 0.327 nan 8.230 nan 0.000 0.496 324 H N 2.993 122.084 119.070 0.035 0.000 3.047 324 H HA -0.195 4.361 4.556 0.000 0.000 0.263 324 H C 1.295 176.645 175.328 0.037 0.000 1.168 324 H CA 1.241 57.310 56.048 0.036 0.000 1.152 324 H CB -0.924 28.855 29.762 0.029 0.000 1.278 324 H HN 0.700 nan 8.280 nan 0.000 0.339 325 R N 0.670 121.230 120.500 0.101 0.000 2.310 325 R HA 0.216 4.556 4.340 0.000 0.000 0.202 325 R C 0.684 177.051 176.300 0.112 0.000 0.933 325 R CA 0.299 56.453 56.100 0.091 0.000 1.054 325 R CB 0.510 30.838 30.300 0.047 0.000 0.985 325 R HN 0.227 nan 8.270 nan 0.000 0.489 326 L N 1.653 122.945 121.223 0.115 0.000 3.272 326 L HA -0.186 4.154 4.340 0.000 0.000 0.701 326 L C -0.646 176.301 176.870 0.129 0.000 1.155 326 L CA 0.012 54.925 54.840 0.122 0.000 1.249 326 L CB -1.373 40.758 42.059 0.121 0.000 1.796 326 L HN 0.188 nan 8.230 nan 0.000 0.896 327 L N 0.687 121.979 121.223 0.116 0.000 2.421 327 L HA 0.523 4.863 4.340 0.000 0.000 0.263 327 L C 1.340 178.276 176.870 0.109 0.000 1.122 327 L CA -0.205 54.707 54.840 0.120 0.000 0.804 327 L CB 1.455 43.574 42.059 0.100 0.000 1.150 327 L HN 0.541 nan 8.230 nan 0.000 0.457 328 T N -1.258 113.352 114.554 0.092 0.000 2.726 328 T HA 0.173 4.523 4.350 0.000 0.000 0.294 328 T C 0.486 175.206 174.700 0.032 0.000 1.013 328 T CA -0.814 61.317 62.100 0.051 0.000 0.996 328 T CB 0.737 69.600 68.868 -0.007 0.000 1.016 328 T HN 0.521 nan 8.240 nan 0.000 0.529 329 S N 3.079 118.782 115.700 0.006 0.000 2.566 329 S HA 0.267 4.737 4.470 0.000 0.000 0.280 329 S C -1.992 172.589 174.600 -0.032 0.000 1.343 329 S CA -0.670 57.525 58.200 -0.009 0.000 1.036 329 S CB -0.096 63.076 63.200 -0.048 0.000 0.866 329 S HN 0.729 nan 8.310 nan 0.000 0.526 330 P HA 0.454 nan 4.420 nan 0.000 0.284 330 P C -0.944 176.318 177.300 -0.063 0.000 1.258 330 P CA -0.536 62.547 63.100 -0.030 0.000 0.824 330 P CB 0.997 32.712 31.700 0.026 0.000 1.038 331 V N -0.405 119.452 119.914 -0.095 0.000 3.040 331 V HA 0.592 4.712 4.120 0.000 0.000 0.312 331 V C -0.704 175.346 176.094 -0.073 0.000 1.115 331 V CA -1.259 60.990 62.300 -0.085 0.000 0.998 331 V CB 1.740 33.494 31.823 -0.116 0.000 1.042 331 V HN 0.263 nan 8.190 nan 0.000 0.433 332 L N 2.913 124.121 121.223 -0.026 0.000 2.289 332 L HA 0.618 4.958 4.340 0.000 0.000 0.285 332 L C -1.122 175.803 176.870 0.092 0.000 1.049 332 L CA -0.435 54.404 54.840 -0.002 0.000 0.804 332 L CB 1.379 43.441 42.059 0.005 0.000 1.195 332 L HN 0.833 nan 8.230 nan 0.000 0.428 333 Y N 3.274 123.532 120.300 -0.069 0.000 2.362 333 Y HA 0.204 4.755 4.550 0.001 0.000 0.326 333 Y C 0.332 176.262 175.900 0.051 0.000 1.083 333 Y CA -1.373 56.708 58.100 -0.032 0.000 1.073 333 Y CB 1.213 39.611 38.460 -0.104 0.000 1.211 333 Y HN 0.734 nan 8.280 nan 0.000 0.433 334 N N 3.960 122.401 118.700 -0.432 0.000 2.721 334 N HA -0.196 4.544 4.740 0.000 0.000 0.249 334 N C 0.866 176.306 175.510 -0.116 0.000 1.072 334 N CA 2.203 55.051 53.050 -0.337 0.000 0.710 334 N CB -1.057 37.163 38.487 -0.446 0.000 0.993 334 N HN 1.640 nan 8.380 nan 0.000 0.547 335 G N -1.955 106.813 108.800 -0.053 0.000 2.205 335 G HA2 -0.355 3.605 3.960 0.000 0.000 0.261 335 G HA3 -0.355 3.605 3.960 0.000 0.000 0.261 335 G C 0.032 174.952 174.900 0.033 0.000 0.980 335 G CA 0.481 45.578 45.100 -0.004 0.000 0.632 335 G HN 0.723 nan 8.290 nan 0.000 0.533 336 N N -0.533 118.218 118.700 0.085 0.000 2.466 336 N HA 0.658 5.398 4.740 0.000 0.000 0.294 336 N C -0.635 174.898 175.510 0.038 0.000 1.129 336 N CA -0.860 52.270 53.050 0.134 0.000 0.931 336 N CB 1.719 40.433 38.487 0.378 0.000 1.193 336 N HN 0.131 nan 8.380 nan 0.000 0.500 337 L N 2.005 123.217 121.223 -0.018 0.000 2.305 337 L HA 0.409 4.750 4.340 0.000 0.000 0.281 337 L C -1.083 175.747 176.870 -0.068 0.000 1.085 337 L CA -0.194 54.594 54.840 -0.086 0.000 0.813 337 L CB 0.917 42.904 42.059 -0.119 0.000 1.157 337 L HN 0.263 nan 8.230 nan 0.000 0.436 338 V N 5.521 125.333 119.914 -0.170 0.000 2.540 338 V HA 0.701 4.821 4.120 0.000 0.000 0.302 338 V C -0.564 175.409 176.094 -0.201 0.000 1.035 338 V CA -0.682 61.425 62.300 -0.321 0.000 0.873 338 V CB 1.929 33.350 31.823 -0.671 0.000 0.992 338 V HN 0.611 nan 8.190 nan 0.000 0.428 339 V N 1.259 121.104 119.914 -0.116 0.000 2.925 339 V HA 1.043 5.163 4.120 0.000 0.000 0.311 339 V C 0.179 176.268 176.094 -0.009 0.000 1.104 339 V CA -0.412 61.865 62.300 -0.038 0.000 0.954 339 V CB 1.635 33.502 31.823 0.073 0.000 1.022 339 V HN 0.943 nan 8.190 nan 0.000 0.427 340 G N 1.775 110.550 108.800 -0.042 0.000 2.461 340 G HA2 0.728 4.688 3.960 0.000 0.000 0.329 340 G HA3 0.728 4.688 3.960 0.000 0.000 0.329 340 G C -1.258 173.802 174.900 0.265 0.000 1.170 340 G CA -0.100 45.033 45.100 0.055 0.000 0.935 340 G HN 1.145 nan 8.290 nan 0.000 0.492 341 D N -2.532 118.106 120.400 0.397 0.000 2.533 341 D HA 0.346 4.987 4.640 0.000 0.000 0.247 341 D C 1.310 177.760 176.300 0.250 0.000 1.056 341 D CA -0.026 54.161 54.000 0.313 0.000 1.054 341 D CB 0.926 41.927 40.800 0.335 0.000 1.400 341 D HN 0.340 nan 8.370 nan 0.000 0.533 342 S N -0.998 114.804 115.700 0.171 0.000 2.474 342 S HA -0.142 4.328 4.470 0.000 0.000 0.235 342 S C 1.039 175.666 174.600 0.046 0.000 0.997 342 S CA 0.699 58.957 58.200 0.096 0.000 0.949 342 S CB -0.561 62.692 63.200 0.087 0.000 0.766 342 S HN 0.586 nan 8.310 nan 0.000 0.517 343 E N 0.777 121.043 120.200 0.110 0.000 2.489 343 E HA 0.243 4.593 4.350 0.000 0.000 0.193 343 E C 1.036 177.599 176.600 -0.062 0.000 1.057 343 E CA 0.197 56.654 56.400 0.096 0.000 0.866 343 E CB -0.036 29.826 29.700 0.271 0.000 0.916 343 E HN 0.727 nan 8.360 nan 0.000 0.500 344 G N 0.969 109.682 108.800 -0.146 0.000 2.130 344 G HA2 -0.266 3.694 3.960 0.000 0.000 0.216 344 G HA3 -0.266 3.694 3.960 0.000 0.000 0.216 344 G C -0.383 174.352 174.900 -0.274 0.000 0.999 344 G CA -0.250 44.542 45.100 -0.512 0.000 0.686 344 G HN 0.196 nan 8.290 nan 0.000 0.515 345 Y N -0.626 119.688 120.300 0.022 0.000 2.352 345 Y HA 0.705 5.255 4.550 0.000 0.000 0.326 345 Y C 1.043 176.883 175.900 -0.099 0.000 1.166 345 Y CA -0.862 57.188 58.100 -0.084 0.000 1.182 345 Y CB 1.202 39.502 38.460 -0.267 0.000 1.216 345 Y HN 0.100 nan 8.280 nan 0.000 0.474 346 L N 3.883 125.082 121.223 -0.041 0.000 2.317 346 L HA 0.425 4.765 4.340 0.000 0.000 0.281 346 L C -0.637 176.091 176.870 -0.237 0.000 1.024 346 L CA -0.723 54.028 54.840 -0.150 0.000 0.810 346 L CB 0.964 42.962 42.059 -0.101 0.000 1.240 346 L HN 0.588 nan 8.230 nan 0.000 0.427 347 H N 1.782 120.892 119.070 0.066 0.000 2.505 347 H HA 0.240 4.796 4.556 0.000 0.000 0.338 347 H C -1.433 173.990 175.328 0.158 0.000 1.057 347 H CA -0.568 55.572 56.048 0.154 0.000 1.202 347 H CB 1.455 31.278 29.762 0.103 0.000 1.466 347 H HN 0.459 nan 8.280 nan 0.000 0.499 348 W N 3.772 125.207 121.300 0.225 0.000 2.376 348 W HA 0.512 5.172 4.660 0.000 0.000 0.312 348 W C -0.109 176.542 176.519 0.220 0.000 1.060 348 W CA -0.453 57.016 57.345 0.206 0.000 1.221 348 W CB 0.773 30.356 29.460 0.205 0.000 1.281 348 W HN 0.342 nan 8.180 nan 0.000 0.456 349 I N 3.589 124.341 120.570 0.303 0.000 2.465 349 I HA 0.176 4.346 4.170 0.000 0.000 0.291 349 I C 0.184 176.316 176.117 0.026 0.000 1.014 349 I CA -1.123 60.235 61.300 0.097 0.000 1.093 349 I CB 1.448 39.452 38.000 0.006 0.000 1.267 349 I HN 0.361 nan 8.210 nan 0.000 0.431 350 N N 4.672 123.323 118.700 -0.082 0.000 2.470 350 N HA 0.039 4.779 4.740 0.000 0.000 0.268 350 N C 0.909 176.350 175.510 -0.115 0.000 1.136 350 N CA -0.062 52.944 53.050 -0.073 0.000 0.961 350 N CB 1.845 40.270 38.487 -0.103 0.000 1.067 350 N HN 0.578 nan 8.380 nan 0.000 0.468 351 V N 1.339 121.271 119.914 0.030 0.000 3.041 351 V HA 0.027 4.147 4.120 0.000 0.000 0.260 351 V C 1.566 177.914 176.094 0.422 0.000 1.105 351 V CA 1.005 63.441 62.300 0.227 0.000 1.125 351 V CB -0.253 31.637 31.823 0.112 0.000 0.730 351 V HN 0.498 nan 8.190 nan 0.000 0.479 352 E N 2.061 122.363 120.200 0.171 0.000 2.158 352 E HA -0.063 4.287 4.350 0.000 0.000 0.191 352 E C 1.442 178.085 176.600 0.072 0.000 0.982 352 E CA 1.566 58.074 56.400 0.179 0.000 0.823 352 E CB -0.039 29.708 29.700 0.080 0.000 0.766 352 E HN 1.011 nan 8.360 nan 0.000 0.468 353 D N -2.485 117.721 120.400 -0.324 0.000 2.516 353 D HA 0.137 4.777 4.640 0.000 0.000 0.241 353 D C 1.209 176.781 176.300 -1.214 0.000 1.246 353 D CA 0.581 54.246 54.000 -0.557 0.000 0.808 353 D CB 0.192 40.834 40.800 -0.263 0.000 1.147 353 D HN 0.107 nan 8.370 nan 0.000 0.527 354 G N 1.627 109.365 108.800 -1.771 0.000 2.162 354 G HA2 -0.359 3.601 3.960 0.000 0.000 0.260 354 G HA3 -0.359 3.601 3.960 0.000 0.000 0.260 354 G C 0.334 174.616 174.900 -1.031 0.000 0.976 354 G CA 0.342 44.205 45.100 -2.061 0.000 0.655 354 G HN 0.790 nan 8.290 nan 0.000 0.533 355 R N -0.670 119.416 120.500 -0.691 0.000 2.582 355 R HA 0.572 4.912 4.340 0.000 0.000 0.271 355 R C -0.222 175.819 176.300 -0.431 0.000 1.078 355 R CA -0.638 55.156 56.100 -0.509 0.000 1.127 355 R CB 0.432 30.565 30.300 -0.277 0.000 1.038 355 R HN 0.014 nan 8.270 nan 0.000 0.500 356 F N 1.723 121.616 119.950 -0.096 0.000 2.495 356 F HA 0.061 4.588 4.527 0.000 0.000 0.365 356 F C 1.416 177.193 175.800 -0.038 0.000 1.090 356 F CA -0.387 57.594 58.000 -0.031 0.000 1.235 356 F CB 1.408 40.403 39.000 -0.007 0.000 1.119 356 F HN 0.483 nan 8.300 nan 0.000 0.562 357 V N -0.227 119.792 119.914 0.174 0.000 3.635 357 V HA 0.736 4.856 4.120 0.000 0.000 0.266 357 V C 0.474 176.420 176.094 -0.247 0.000 1.316 357 V CA 0.496 62.807 62.300 0.019 0.000 1.060 357 V CB -0.324 31.568 31.823 0.116 0.000 0.820 357 V HN 0.787 nan 8.190 nan 0.000 0.447 358 A N -0.222 122.499 122.820 -0.165 0.000 2.610 358 A HA 0.781 5.101 4.320 0.000 0.000 0.291 358 A C -1.316 176.238 177.584 -0.051 0.000 1.086 358 A CA -0.495 51.289 52.037 -0.422 0.000 0.677 358 A CB 1.903 20.124 19.000 -1.298 0.000 1.278 358 A HN 0.345 nan 8.150 nan 0.000 0.414 359 Q N 0.226 119.963 119.800 -0.106 0.000 2.309 359 Q HA 0.583 4.923 4.340 0.000 0.000 0.273 359 Q C -1.694 174.314 176.000 0.014 0.000 1.040 359 Q CA -0.488 55.321 55.803 0.010 0.000 0.834 359 Q CB 1.982 30.683 28.738 -0.062 0.000 1.345 359 Q HN 0.920 nan 8.270 nan 0.000 0.414 360 Q N 2.119 121.977 119.800 0.097 0.000 2.340 360 Q HA 0.500 4.840 4.340 0.000 0.000 0.276 360 Q C -1.688 174.342 176.000 0.051 0.000 1.048 360 Q CA -1.105 54.744 55.803 0.077 0.000 0.832 360 Q CB 2.049 30.836 28.738 0.082 0.000 1.373 360 Q HN 0.305 nan 8.270 nan 0.000 0.409 361 K N 1.901 122.256 120.400 -0.075 0.000 2.276 361 K HA 0.353 4.673 4.320 0.000 0.000 0.285 361 K C -0.659 175.764 176.600 -0.295 0.000 1.062 361 K CA -0.143 55.887 56.287 -0.427 0.000 0.918 361 K CB 1.247 33.482 32.500 -0.442 0.000 1.055 361 K HN 0.614 nan 8.250 nan 0.000 0.477 362 V N 2.177 121.887 119.914 -0.341 0.000 2.911 362 V HA 0.227 4.347 4.120 0.000 0.000 0.237 362 V C -0.151 175.672 176.094 -0.451 0.000 1.156 362 V CA 0.434 62.529 62.300 -0.341 0.000 1.180 362 V CB 0.189 31.862 31.823 -0.250 0.000 0.932 362 V HN 0.873 nan 8.190 nan 0.000 0.483 363 D N -0.259 119.836 120.400 -0.509 0.000 2.764 363 D HA 0.132 4.772 4.640 0.000 0.000 0.227 363 D C 0.690 176.748 176.300 -0.403 0.000 1.347 363 D CA 0.663 54.416 54.000 -0.410 0.000 0.953 363 D CB 2.230 42.770 40.800 -0.434 0.000 1.476 363 D HN 0.171 nan 8.370 nan 0.000 0.585 364 S N 1.481 117.036 115.700 -0.242 0.000 2.507 364 S HA -0.162 4.308 4.470 0.000 0.000 0.235 364 S C 1.742 176.237 174.600 -0.174 0.000 0.988 364 S CA 1.301 59.382 58.200 -0.198 0.000 0.944 364 S CB -0.159 62.968 63.200 -0.122 0.000 0.762 364 S HN 0.396 nan 8.310 nan 0.000 0.526 365 S N 0.928 116.520 115.700 -0.180 0.000 2.489 365 S HA 0.432 4.902 4.470 0.000 0.000 0.228 365 S C 1.229 175.715 174.600 -0.191 0.000 0.995 365 S CA 0.316 58.432 58.200 -0.139 0.000 0.934 365 S CB -1.019 62.131 63.200 -0.084 0.000 0.771 365 S HN 1.671 nan 8.310 nan 0.000 0.522 366 G N 0.209 108.789 108.800 -0.367 0.000 2.707 366 G HA2 0.045 4.005 3.960 0.000 0.000 0.686 366 G HA3 0.045 4.005 3.960 0.000 0.000 0.686 366 G C -0.856 173.756 174.900 -0.480 0.000 1.315 366 G CA -0.636 44.218 45.100 -0.410 0.000 0.832 366 G HN 0.303 nan 8.290 nan 0.000 0.573 367 F N 0.224 120.173 119.950 -0.002 0.000 2.507 367 F HA 0.822 5.349 4.527 0.000 0.000 0.327 367 F C 1.200 177.008 175.800 0.014 0.000 1.068 367 F CA -0.432 57.566 58.000 -0.002 0.000 0.965 367 F CB 2.070 41.057 39.000 -0.021 0.000 1.192 367 F HN 0.635 nan 8.300 nan 0.000 0.476 368 Q N -0.106 119.830 119.800 0.226 0.000 2.399 368 Q HA 0.035 4.375 4.340 0.000 0.000 0.181 368 Q C 0.282 176.319 176.000 0.061 0.000 0.699 368 Q CA 0.557 56.429 55.803 0.114 0.000 0.910 368 Q CB 0.711 29.483 28.738 0.058 0.000 1.256 368 Q HN 0.830 nan 8.270 nan 0.000 0.414 369 T N 0.242 114.829 114.554 0.054 0.000 2.816 369 T HA 0.317 4.667 4.350 0.000 0.000 0.282 369 T C 0.279 174.972 174.700 -0.011 0.000 0.993 369 T CA -0.609 61.502 62.100 0.018 0.000 0.994 369 T CB 0.942 69.843 68.868 0.055 0.000 1.025 369 T HN 0.301 nan 8.240 nan 0.000 0.529 370 E N 1.276 121.434 120.200 -0.070 0.000 2.373 370 E HA 0.308 4.658 4.350 0.000 0.000 0.267 370 E C -2.423 174.083 176.600 -0.157 0.000 1.032 370 E CA -2.007 54.307 56.400 -0.143 0.000 0.889 370 E CB 0.065 29.623 29.700 -0.237 0.000 0.984 370 E HN 0.400 nan 8.360 nan 0.000 0.425 371 P HA 0.027 nan 4.420 nan 0.000 0.272 371 P C -0.704 176.483 177.300 -0.189 0.000 1.223 371 P CA -0.401 62.557 63.100 -0.237 0.000 0.784 371 P CB 0.910 32.424 31.700 -0.310 0.000 0.923 372 V N 1.619 121.433 119.914 -0.167 0.000 2.483 372 V HA 0.572 4.692 4.120 0.000 0.000 0.297 372 V C 0.084 176.106 176.094 -0.120 0.000 1.027 372 V CA -0.744 61.493 62.300 -0.105 0.000 0.855 372 V CB 1.427 33.236 31.823 -0.023 0.000 0.995 372 V HN 0.726 nan 8.190 nan 0.000 0.424 373 A N 4.171 126.946 122.820 -0.075 0.000 2.273 373 A HA 0.984 5.304 4.320 0.000 0.000 0.315 373 A C -0.095 177.517 177.584 0.046 0.000 1.256 373 A CA -0.036 51.989 52.037 -0.020 0.000 0.851 373 A CB 1.108 20.139 19.000 0.053 0.000 1.172 373 A HN 1.582 nan 8.150 nan 0.000 0.508 374 A N 2.674 125.536 122.820 0.070 0.000 2.594 374 A HA 0.654 4.974 4.320 0.000 0.000 0.296 374 A C -0.582 177.059 177.584 0.096 0.000 1.061 374 A CA -0.406 51.679 52.037 0.080 0.000 0.689 374 A CB 0.634 19.675 19.000 0.068 0.000 1.280 374 A HN 0.944 nan 8.150 nan 0.000 0.406 375 D N 0.792 121.245 120.400 0.089 0.000 2.751 375 D HA -0.173 4.467 4.640 0.000 0.000 0.233 375 D C 1.201 177.561 176.300 0.101 0.000 1.149 375 D CA 3.075 57.125 54.000 0.084 0.000 0.682 375 D CB -1.260 39.588 40.800 0.079 0.000 1.068 375 D HN 2.277 nan 8.370 nan 0.000 0.429 376 G N -0.942 107.934 108.800 0.126 0.000 2.184 376 G HA2 -0.373 3.587 3.960 0.000 0.000 0.264 376 G HA3 -0.373 3.587 3.960 0.000 0.000 0.264 376 G C 0.366 175.436 174.900 0.283 0.000 0.975 376 G CA 0.953 46.146 45.100 0.154 0.000 0.642 376 G HN 0.516 nan 8.290 nan 0.000 0.536 377 K N -0.860 119.683 120.400 0.239 0.000 2.238 377 K HA 0.785 5.105 4.320 0.000 0.000 0.239 377 K C -1.004 175.542 176.600 -0.089 0.000 0.987 377 K CA -1.104 55.265 56.287 0.138 0.000 0.857 377 K CB 2.167 34.706 32.500 0.066 0.000 1.154 377 K HN 0.169 nan 8.250 nan 0.000 0.439 378 L N 2.769 123.755 121.223 -0.395 0.000 2.372 378 L HA 0.452 4.792 4.340 0.000 0.000 0.274 378 L C -1.761 174.878 176.870 -0.386 0.000 0.988 378 L CA -0.327 54.135 54.840 -0.630 0.000 0.833 378 L CB 1.000 42.315 42.059 -1.240 0.000 1.236 378 L HN 0.502 nan 8.230 nan 0.000 0.410 379 L N 5.974 127.027 121.223 -0.283 0.000 2.354 379 L HA 0.700 5.040 4.340 0.000 0.000 0.269 379 L C -0.765 175.985 176.870 -0.200 0.000 1.005 379 L CA -0.679 54.028 54.840 -0.221 0.000 0.819 379 L CB 2.275 44.264 42.059 -0.116 0.000 1.311 379 L HN 0.645 nan 8.230 nan 0.000 0.423 380 I N 1.437 121.916 120.570 -0.152 0.000 2.775 380 I HA 0.280 4.450 4.170 0.000 0.000 0.295 380 I C -1.550 174.612 176.117 0.075 0.000 1.287 380 I CA -0.229 60.987 61.300 -0.141 0.000 1.029 380 I CB 2.643 40.376 38.000 -0.445 0.000 1.282 380 I HN 0.685 nan 8.210 nan 0.000 0.426 381 Q N 5.327 125.207 119.800 0.134 0.000 2.322 381 Q HA 0.742 5.082 4.340 0.000 0.000 0.265 381 Q C -0.824 175.390 176.000 0.356 0.000 0.985 381 Q CA -0.623 55.318 55.803 0.229 0.000 0.849 381 Q CB 1.977 30.798 28.738 0.138 0.000 1.274 381 Q HN 0.784 nan 8.270 nan 0.000 0.449 382 A N 3.403 126.457 122.820 0.390 0.000 2.313 382 A HA 0.188 4.508 4.320 0.000 0.000 0.261 382 A C 0.513 178.170 177.584 0.121 0.000 1.090 382 A CA -0.189 51.988 52.037 0.233 0.000 0.807 382 A CB 0.485 19.551 19.000 0.110 0.000 1.055 382 A HN 1.000 nan 8.150 nan 0.000 0.492 383 K N 0.037 120.461 120.400 0.040 0.000 2.152 383 K HA -0.162 4.158 4.320 0.000 0.000 0.206 383 K C 0.817 177.440 176.600 0.039 0.000 1.048 383 K CA 1.729 58.039 56.287 0.038 0.000 0.933 383 K CB -0.102 32.404 32.500 0.009 0.000 0.721 383 K HN 0.866 nan 8.250 nan 0.000 0.447 384 D N -0.887 119.528 120.400 0.025 0.000 2.349 384 D HA -0.016 4.625 4.640 0.000 0.000 0.224 384 D C 1.084 177.405 176.300 0.035 0.000 1.029 384 D CA 0.923 54.939 54.000 0.027 0.000 0.879 384 D CB 0.289 41.095 40.800 0.011 0.000 0.906 384 D HN 0.315 nan 8.370 nan 0.000 0.528 385 G N -0.631 108.200 108.800 0.052 0.000 2.232 385 G HA2 -0.251 3.709 3.960 0.000 0.000 0.226 385 G HA3 -0.251 3.709 3.960 0.000 0.000 0.226 385 G C 0.445 175.372 174.900 0.044 0.000 0.996 385 G CA 0.127 45.255 45.100 0.046 0.000 0.626 385 G HN 0.441 nan 8.290 nan 0.000 0.509 386 T N 1.837 116.420 114.554 0.048 0.000 2.867 386 T HA 0.423 4.773 4.350 0.000 0.000 0.297 386 T C 0.543 175.240 174.700 -0.005 0.000 0.989 386 T CA 0.256 62.344 62.100 -0.020 0.000 1.159 386 T CB 1.992 70.832 68.868 -0.048 0.000 0.928 386 T HN 0.480 nan 8.240 nan 0.000 0.538 387 V N 4.922 124.790 119.914 -0.076 0.000 2.439 387 V HA 0.353 4.473 4.120 0.000 0.000 0.282 387 V C -0.622 175.305 176.094 -0.278 0.000 1.039 387 V CA -0.680 61.605 62.300 -0.026 0.000 0.913 387 V CB 0.423 32.297 31.823 0.086 0.000 0.983 387 V HN 0.752 nan 8.190 nan 0.000 0.460 388 Y N 2.142 122.340 120.300 -0.170 0.000 2.393 388 Y HA 0.511 5.061 4.550 0.000 0.000 0.341 388 Y C 0.506 175.994 175.900 -0.687 0.000 0.988 388 Y CA -0.311 57.570 58.100 -0.366 0.000 1.078 388 Y CB 2.160 40.523 38.460 -0.163 0.000 1.203 388 Y HN 0.555 nan 8.280 nan 0.000 0.453 389 S N 4.247 119.343 115.700 -1.007 0.000 2.442 389 S HA 0.632 5.102 4.470 0.000 0.000 0.297 389 S C -0.974 173.368 174.600 -0.430 0.000 1.131 389 S CA -0.618 57.058 58.200 -0.873 0.000 1.092 389 S CB 0.043 62.382 63.200 -1.436 0.000 0.998 389 S HN 0.456 nan 8.310 nan 0.000 0.478 390 I N 4.318 124.732 120.570 -0.259 0.000 2.412 390 I HA 0.346 4.516 4.170 0.000 0.000 0.296 390 I C 0.673 176.805 176.117 0.025 0.000 0.987 390 I CA -0.448 60.801 61.300 -0.084 0.000 1.180 390 I CB 1.406 39.368 38.000 -0.063 0.000 1.340 390 I HN 0.734 nan 8.210 nan 0.000 0.455 391 T N 3.698 118.314 114.554 0.104 0.000 2.797 391 T HA 0.725 5.075 4.350 0.000 0.000 0.279 391 T C 0.321 175.137 174.700 0.193 0.000 0.991 391 T CA -0.515 61.680 62.100 0.158 0.000 0.979 391 T CB 1.354 70.277 68.868 0.091 0.000 0.943 391 T HN 0.853 nan 8.240 nan 0.000 0.444 392 R N 0.000 120.641 120.500 0.234 0.000 2.786 392 R HA 0.000 4.340 4.340 0.000 0.000 0.208 392 R CA 0.000 56.098 56.100 -0.003 0.000 0.921 392 R CB 0.000 30.231 30.300 -0.115 0.000 0.687 392 R HN 0.000 nan 8.270 nan 0.000 0.535