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 3jtl_1_F DATA FIRST_RESID 7 DATA SEQUENCE AYDRAITVFS PDGRLFQVEY AREAVKKGST ALGMKFANGV LLISDKKVRS DATA SEQUENCE RLIEQNSIEK IQLIDDYVAA VTSGLVADAR VLVDFARISA QQEKVTYGSL DATA SEQUENCE VNIENLVKRV ADQMQQYTQY GGVRPYGVSL IFAGIDQIGP RLFDCDPAGT DATA SEQUENCE INEYKATAIG SGKDAVVSFL EREYKENLPE KEAVTLGIKA LKSSLEEGEE DATA SEQUENCE LKAPEIASIT VGNKYRIYDQ EEVKKFL 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 7 A HA 0.000 nan 4.320 nan 0.000 0.244 7 A C 0.000 177.376 177.584 -0.347 0.000 1.274 7 A CA 0.000 51.880 52.037 -0.261 0.000 0.836 7 A CB 0.000 18.939 19.000 -0.102 0.000 0.831 8 Y N 1.044 121.318 120.300 -0.045 0.000 2.756 8 Y HA 0.230 4.780 4.550 0.000 0.000 0.300 8 Y C 0.830 176.744 175.900 0.023 0.000 1.113 8 Y CA 0.201 58.310 58.100 0.015 0.000 1.291 8 Y CB 0.640 39.149 38.460 0.081 0.000 1.175 8 Y HN 0.652 nan 8.280 nan 0.000 0.534 9 D N -1.619 118.818 120.400 0.061 0.000 2.623 9 D HA 0.152 4.792 4.640 0.000 0.000 0.252 9 D C 1.195 177.536 176.300 0.068 0.000 1.294 9 D CA -0.060 53.967 54.000 0.045 0.000 0.824 9 D CB 0.261 41.030 40.800 -0.053 0.000 1.070 9 D HN 0.032 nan 8.370 nan 0.000 0.487 10 R N 0.295 120.820 120.500 0.042 0.000 2.365 10 R HA 0.525 4.865 4.340 0.000 0.000 0.223 10 R C -0.054 176.261 176.300 0.025 0.000 0.899 10 R CA 0.221 56.343 56.100 0.037 0.000 1.059 10 R CB 0.939 31.242 30.300 0.006 0.000 1.086 10 R HN 0.235 nan 8.270 nan 0.000 0.522 11 A N -0.265 122.564 122.820 0.015 0.000 2.459 11 A HA 0.363 4.683 4.320 0.000 0.000 0.296 11 A C 0.185 177.750 177.584 -0.031 0.000 1.039 11 A CA -0.620 51.414 52.037 -0.005 0.000 0.698 11 A CB 0.824 19.820 19.000 -0.007 0.000 1.261 11 A HN 0.083 nan 8.150 nan 0.000 0.405 12 I N 2.380 122.923 120.570 -0.045 0.000 2.567 12 I HA -0.133 4.037 4.170 0.000 0.000 0.257 12 I C 2.141 178.170 176.117 -0.146 0.000 1.184 12 I CA 2.693 63.944 61.300 -0.082 0.000 1.451 12 I CB 0.074 38.041 38.000 -0.056 0.000 1.089 12 I HN 0.716 nan 8.210 nan 0.000 0.441 13 T N -2.794 111.687 114.554 -0.123 0.000 3.188 13 T HA 0.239 4.589 4.350 0.000 0.000 0.250 13 T C 0.400 175.009 174.700 -0.152 0.000 1.077 13 T CA -0.172 61.834 62.100 -0.156 0.000 0.967 13 T CB -0.662 68.146 68.868 -0.098 0.000 1.006 13 T HN -0.051 nan 8.240 nan 0.000 0.552 14 V N 2.365 122.198 119.914 -0.135 0.000 2.350 14 V HA 0.442 4.562 4.120 0.000 0.000 0.285 14 V C -0.540 175.519 176.094 -0.057 0.000 1.014 14 V CA -1.254 61.032 62.300 -0.022 0.000 0.831 14 V CB 0.359 32.227 31.823 0.074 0.000 1.000 14 V HN 0.345 nan 8.190 nan 0.000 0.433 15 F N 3.395 123.368 119.950 0.037 0.000 2.484 15 F HA 0.280 4.807 4.527 0.000 0.000 0.360 15 F C 1.386 177.183 175.800 -0.005 0.000 1.101 15 F CA 0.364 58.364 58.000 -0.000 0.000 1.251 15 F CB 1.051 40.029 39.000 -0.038 0.000 1.132 15 F HN 0.617 nan 8.300 nan 0.000 0.570 16 S N 3.725 119.526 115.700 0.168 0.000 2.596 16 S HA 0.216 4.686 4.470 0.000 0.000 0.260 16 S C -1.844 172.645 174.600 -0.185 0.000 1.336 16 S CA -1.021 57.113 58.200 -0.110 0.000 0.993 16 S CB 0.917 64.219 63.200 0.170 0.000 0.923 16 S HN 0.401 nan 8.310 nan 0.000 0.567 17 P HA 0.022 nan 4.420 nan 0.000 0.222 17 P C 0.225 177.459 177.300 -0.111 0.000 1.147 17 P CA 0.975 63.938 63.100 -0.229 0.000 0.790 17 P CB -0.055 31.495 31.700 -0.251 0.000 0.780 18 D N -1.573 118.788 120.400 -0.065 0.000 2.328 18 D HA 0.169 4.809 4.640 0.000 0.000 0.226 18 D C 1.146 177.423 176.300 -0.039 0.000 1.066 18 D CA 0.518 54.496 54.000 -0.036 0.000 0.861 18 D CB -0.417 40.384 40.800 0.002 0.000 0.912 18 D HN 0.063 nan 8.370 nan 0.000 0.521 19 G N 1.573 110.360 108.800 -0.022 0.000 2.248 19 G HA2 -0.295 3.665 3.960 0.000 0.000 0.252 19 G HA3 -0.295 3.665 3.960 0.000 0.000 0.252 19 G C -0.012 174.973 174.900 0.142 0.000 1.085 19 G CA -0.440 44.667 45.100 0.010 0.000 0.845 19 G HN 0.261 nan 8.290 nan 0.000 0.494 20 R N -0.960 119.598 120.500 0.095 0.000 2.637 20 R HA 0.662 5.002 4.340 0.000 0.000 0.291 20 R C 0.008 176.183 176.300 -0.209 0.000 0.963 20 R CA -0.930 55.071 56.100 -0.165 0.000 0.901 20 R CB 1.505 31.473 30.300 -0.554 0.000 1.160 20 R HN 0.179 nan 8.270 nan 0.000 0.457 21 L N 3.695 124.727 121.223 -0.319 0.000 2.297 21 L HA 0.293 4.633 4.340 0.000 0.000 0.277 21 L C 0.325 176.996 176.870 -0.331 0.000 1.040 21 L CA -0.251 54.400 54.840 -0.314 0.000 0.867 21 L CB 0.485 42.346 42.059 -0.330 0.000 1.244 21 L HN 0.674 nan 8.230 nan 0.000 0.433 22 F N 0.639 120.441 119.950 -0.247 0.000 2.325 22 F HA -0.138 4.389 4.527 0.000 0.000 0.299 22 F C 2.410 177.798 175.800 -0.686 0.000 1.090 22 F CA 0.889 58.614 58.000 -0.458 0.000 1.392 22 F CB 0.070 38.781 39.000 -0.483 0.000 1.053 22 F HN 0.516 nan 8.300 nan 0.000 0.521 23 Q N 0.207 119.862 119.800 -0.242 0.000 2.167 23 Q HA -0.112 4.228 4.340 0.000 0.000 0.202 23 Q C 2.188 178.146 176.000 -0.070 0.000 0.970 23 Q CA 1.271 56.989 55.803 -0.142 0.000 0.855 23 Q CB -0.424 28.289 28.738 -0.041 0.000 0.911 23 Q HN 0.263 nan 8.270 nan 0.000 0.438 24 V N 0.362 120.213 119.914 -0.104 0.000 2.358 24 V HA -0.223 3.897 4.120 0.000 0.000 0.246 24 V C 1.928 178.010 176.094 -0.020 0.000 1.047 24 V CA 2.028 64.298 62.300 -0.051 0.000 1.035 24 V CB -0.447 31.328 31.823 -0.079 0.000 0.658 24 V HN 0.408 nan 8.190 nan 0.000 0.452 25 E N -0.928 119.223 120.200 -0.081 0.000 2.110 25 E HA -0.205 4.146 4.350 0.000 0.000 0.193 25 E C 2.130 178.841 176.600 0.186 0.000 0.988 25 E CA 1.562 57.964 56.400 0.004 0.000 0.804 25 E CB -0.214 29.445 29.700 -0.068 0.000 0.745 25 E HN 0.741 nan 8.360 nan 0.000 0.458 26 Y N 0.213 120.563 120.300 0.083 0.000 2.263 26 Y HA -0.141 4.409 4.550 0.000 0.000 0.292 26 Y C 2.601 178.531 175.900 0.050 0.000 1.130 26 Y CA -0.043 58.102 58.100 0.075 0.000 1.179 26 Y CB -0.088 38.421 38.460 0.082 0.000 0.998 26 Y HN 0.093 nan 8.280 nan 0.000 0.532 27 A N 1.059 123.999 122.820 0.201 0.000 1.917 27 A HA -0.267 4.053 4.320 0.000 0.000 0.219 27 A C 2.114 179.760 177.584 0.103 0.000 1.182 27 A CA 1.859 53.970 52.037 0.124 0.000 0.633 27 A CB -0.658 18.396 19.000 0.091 0.000 0.819 27 A HN 0.427 nan 8.150 nan 0.000 0.448 28 R N -0.548 120.013 120.500 0.101 0.000 2.120 28 R HA -0.091 4.249 4.340 0.000 0.000 0.234 28 R C 1.849 178.196 176.300 0.078 0.000 1.123 28 R CA 1.195 57.343 56.100 0.080 0.000 0.975 28 R CB -0.216 30.126 30.300 0.070 0.000 0.866 28 R HN 0.514 nan 8.270 nan 0.000 0.446 29 E N 0.527 120.787 120.200 0.101 0.000 2.268 29 E HA -0.123 4.227 4.350 0.000 0.000 0.195 29 E C 1.870 178.498 176.600 0.047 0.000 0.995 29 E CA 0.989 57.432 56.400 0.072 0.000 0.836 29 E CB -0.021 29.722 29.700 0.072 0.000 0.763 29 E HN 0.353 nan 8.360 nan 0.000 0.491 30 A N 0.874 123.726 122.820 0.054 0.000 1.972 30 A HA -0.111 4.209 4.320 0.000 0.000 0.219 30 A C 2.525 180.126 177.584 0.029 0.000 1.169 30 A CA 0.970 53.030 52.037 0.038 0.000 0.635 30 A CB -0.415 18.612 19.000 0.046 0.000 0.810 30 A HN 0.128 nan 8.150 nan 0.000 0.446 31 V N 0.079 120.013 119.914 0.033 0.000 2.427 31 V HA -0.236 3.884 4.120 0.000 0.000 0.248 31 V C 2.246 178.346 176.094 0.011 0.000 1.051 31 V CA 2.201 64.514 62.300 0.021 0.000 1.048 31 V CB -0.604 31.233 31.823 0.025 0.000 0.666 31 V HN 0.545 nan 8.190 nan 0.000 0.456 32 K N 0.000 120.409 120.400 0.015 0.000 2.442 32 K HA -0.072 4.248 4.320 0.000 0.000 0.198 32 K C 1.877 178.478 176.600 0.002 0.000 1.042 32 K CA 0.691 56.983 56.287 0.008 0.000 0.958 32 K CB -0.071 32.437 32.500 0.014 0.000 0.766 32 K HN 0.456 nan 8.250 nan 0.000 0.474 33 K N 0.500 120.901 120.400 0.003 0.000 2.418 33 K HA 0.028 4.348 4.320 0.000 0.000 0.195 33 K C 1.037 177.633 176.600 -0.007 0.000 1.035 33 K CA 0.136 56.422 56.287 -0.002 0.000 1.003 33 K CB 0.399 32.899 32.500 -0.000 0.000 0.793 33 K HN 0.087 nan 8.250 nan 0.000 0.494 34 G N 1.569 110.364 108.800 -0.009 0.000 2.539 34 G HA2 0.122 4.082 3.960 0.000 0.000 0.258 34 G HA3 0.122 4.082 3.960 0.000 0.000 0.258 34 G C -0.055 174.832 174.900 -0.021 0.000 1.202 34 G CA -0.517 44.573 45.100 -0.016 0.000 0.851 34 G HN 0.178 nan 8.290 nan 0.000 0.556 35 S N -0.013 115.671 115.700 -0.026 0.000 2.584 35 S HA 0.332 4.802 4.470 0.000 0.000 0.270 35 S C 0.586 175.162 174.600 -0.040 0.000 1.346 35 S CA -0.297 57.884 58.200 -0.031 0.000 1.018 35 S CB 0.707 63.887 63.200 -0.032 0.000 0.899 35 S HN 0.611 nan 8.310 nan 0.000 0.542 36 T N 2.127 116.655 114.554 -0.044 0.000 2.926 36 T HA 0.573 4.923 4.350 0.000 0.000 0.307 36 T C 0.149 174.810 174.700 -0.064 0.000 1.059 36 T CA 0.209 62.277 62.100 -0.053 0.000 1.122 36 T CB 0.615 69.449 68.868 -0.057 0.000 0.972 36 T HN 1.170 nan 8.240 nan 0.000 0.545 37 A N 2.011 124.788 122.820 -0.072 0.000 2.574 37 A HA 0.758 5.078 4.320 0.000 0.000 0.297 37 A C -1.389 176.142 177.584 -0.089 0.000 1.062 37 A CA -1.004 50.984 52.037 -0.081 0.000 0.686 37 A CB 1.180 20.131 19.000 -0.083 0.000 1.285 37 A HN 0.864 nan 8.150 nan 0.000 0.403 38 L N -0.878 120.291 121.223 -0.089 0.000 2.415 38 L HA 1.063 5.404 4.340 0.000 0.000 0.256 38 L C -0.110 176.717 176.870 -0.072 0.000 1.010 38 L CA -0.331 54.455 54.840 -0.090 0.000 0.826 38 L CB 1.773 43.781 42.059 -0.086 0.000 1.405 38 L HN 1.178 nan 8.230 nan 0.000 0.410 39 G N 1.609 110.369 108.800 -0.067 0.000 2.563 39 G HA2 0.794 4.754 3.960 0.000 0.000 0.302 39 G HA3 0.794 4.754 3.960 0.000 0.000 0.302 39 G C -1.204 173.687 174.900 -0.016 0.000 1.301 39 G CA -0.726 44.361 45.100 -0.023 0.000 0.965 39 G HN 1.099 nan 8.290 nan 0.000 0.480 40 M N -0.092 119.540 119.600 0.052 0.000 2.465 40 M HA 0.609 5.089 4.480 0.000 0.000 0.284 40 M C -1.342 175.069 176.300 0.184 0.000 1.212 40 M CA -0.995 54.352 55.300 0.079 0.000 0.910 40 M CB 2.340 35.024 32.600 0.139 0.000 1.725 40 M HN 0.247 nan 8.290 nan 0.000 0.477 41 K N 2.049 122.542 120.400 0.155 0.000 2.270 41 K HA 0.633 4.953 4.320 0.000 0.000 0.276 41 K C -1.056 175.729 176.600 0.308 0.000 1.023 41 K CA -0.011 56.348 56.287 0.120 0.000 0.955 41 K CB 0.736 33.278 32.500 0.070 0.000 0.975 41 K HN 0.580 nan 8.250 nan 0.000 0.471 42 F N -0.810 119.206 119.950 0.110 0.000 3.012 42 F HA 0.638 5.165 4.527 0.000 0.000 0.346 42 F C -0.822 175.005 175.800 0.045 0.000 1.239 42 F CA -1.620 56.428 58.000 0.080 0.000 1.028 42 F CB 0.162 39.202 39.000 0.066 0.000 1.497 42 F HN 0.355 nan 8.300 nan 0.000 0.521 43 A N 1.163 124.208 122.820 0.377 0.000 2.496 43 A HA 0.230 4.550 4.320 0.000 0.000 0.278 43 A C 0.197 177.812 177.584 0.051 0.000 1.137 43 A CA 0.517 52.663 52.037 0.183 0.000 0.805 43 A CB -2.052 17.072 19.000 0.208 0.000 1.077 43 A HN 0.906 nan 8.150 nan 0.000 0.513 44 N N 0.295 118.945 118.700 -0.082 0.000 2.721 44 N HA -0.174 4.566 4.740 0.000 0.000 0.249 44 N C 0.248 175.580 175.510 -0.295 0.000 1.072 44 N CA 1.215 54.189 53.050 -0.127 0.000 0.710 44 N CB -0.771 37.699 38.487 -0.028 0.000 0.993 44 N HN 1.302 nan 8.380 nan 0.000 0.547 45 G N -1.856 106.545 108.800 -0.665 0.000 2.495 45 G HA2 0.623 4.583 3.960 0.000 0.000 0.294 45 G HA3 0.623 4.583 3.960 0.000 0.000 0.294 45 G C -1.837 172.364 174.900 -1.165 0.000 1.397 45 G CA -0.067 44.402 45.100 -1.051 0.000 0.790 45 G HN 0.398 nan 8.290 nan 0.000 0.486 46 V N -0.271 119.214 119.914 -0.716 0.000 3.012 46 V HA 0.833 4.953 4.120 0.000 0.000 0.307 46 V C -1.555 174.596 176.094 0.096 0.000 1.166 46 V CA -0.564 61.602 62.300 -0.223 0.000 0.974 46 V CB 1.946 33.713 31.823 -0.094 0.000 1.040 46 V HN 1.606 nan 8.190 nan 0.000 0.428 47 L N 4.210 125.569 121.223 0.226 0.000 2.359 47 L HA 0.865 5.205 4.340 0.000 0.000 0.256 47 L C -1.551 175.380 176.870 0.101 0.000 1.026 47 L CA -0.761 54.197 54.840 0.196 0.000 0.828 47 L CB 1.941 44.113 42.059 0.188 0.000 1.406 47 L HN 0.563 nan 8.230 nan 0.000 0.413 48 L N 1.883 123.134 121.223 0.047 0.000 2.381 48 L HA 0.710 5.050 4.340 0.000 0.000 0.268 48 L C -0.936 175.879 176.870 -0.091 0.000 0.997 48 L CA -0.495 54.338 54.840 -0.013 0.000 0.818 48 L CB 2.273 44.331 42.059 -0.002 0.000 1.310 48 L HN 0.595 nan 8.230 nan 0.000 0.416 49 I N 1.399 121.908 120.570 -0.102 0.000 2.619 49 I HA 0.488 4.658 4.170 0.000 0.000 0.292 49 I C -0.681 175.373 176.117 -0.105 0.000 1.100 49 I CA -0.403 60.818 61.300 -0.131 0.000 1.043 49 I CB 2.358 40.271 38.000 -0.144 0.000 1.239 49 I HN 0.539 nan 8.210 nan 0.000 0.420 50 S N 3.461 119.101 115.700 -0.100 0.000 2.548 50 S HA 0.366 4.836 4.470 0.000 0.000 0.276 50 S C -1.345 173.212 174.600 -0.071 0.000 1.129 50 S CA -0.675 57.476 58.200 -0.083 0.000 0.931 50 S CB 1.878 65.031 63.200 -0.079 0.000 1.068 50 S HN 0.622 nan 8.310 nan 0.000 0.480 51 D N 2.250 122.612 120.400 -0.063 0.000 2.382 51 D HA 0.272 4.912 4.640 0.000 0.000 0.245 51 D C -0.527 175.747 176.300 -0.042 0.000 1.120 51 D CA 0.310 54.279 54.000 -0.052 0.000 0.890 51 D CB 0.705 41.476 40.800 -0.049 0.000 1.201 51 D HN 0.466 nan 8.370 nan 0.000 0.433 52 K N 3.033 123.412 120.400 -0.034 0.000 2.419 52 K HA 0.194 4.514 4.320 0.000 0.000 0.244 52 K C -0.335 176.253 176.600 -0.021 0.000 1.045 52 K CA -0.524 55.748 56.287 -0.026 0.000 1.004 52 K CB 0.956 33.443 32.500 -0.021 0.000 1.376 52 K HN 0.201 nan 8.250 nan 0.000 0.460 53 K N 2.594 122.981 120.400 -0.021 0.000 2.166 53 K HA 0.076 4.396 4.320 0.000 0.000 0.273 53 K C -0.105 176.487 176.600 -0.013 0.000 1.095 53 K CA -0.153 56.125 56.287 -0.016 0.000 0.985 53 K CB 0.371 32.861 32.500 -0.016 0.000 1.172 53 K HN 0.219 nan 8.250 nan 0.000 0.401 54 V N 4.072 123.980 119.914 -0.010 0.000 2.585 54 V HA -0.012 4.108 4.120 0.000 0.000 0.296 54 V C 1.288 177.378 176.094 -0.007 0.000 1.035 54 V CA 0.363 62.658 62.300 -0.008 0.000 1.084 54 V CB 0.831 32.651 31.823 -0.005 0.000 0.953 54 V HN 0.744 nan 8.190 nan 0.000 0.483 55 R N 2.416 122.913 120.500 -0.006 0.000 2.373 55 R HA 0.377 4.717 4.340 0.000 0.000 0.221 55 R C 0.316 176.614 176.300 -0.004 0.000 0.893 55 R CA 0.366 56.462 56.100 -0.006 0.000 1.049 55 R CB 0.826 31.122 30.300 -0.006 0.000 1.119 55 R HN 0.634 nan 8.270 nan 0.000 0.535 56 S N -0.329 115.368 115.700 -0.004 0.000 2.715 56 S HA 0.107 4.577 4.470 0.000 0.000 0.290 56 S C -0.146 174.453 174.600 -0.002 0.000 1.008 56 S CA -0.887 57.311 58.200 -0.003 0.000 0.850 56 S CB 0.825 64.023 63.200 -0.003 0.000 1.059 56 S HN 0.229 nan 8.310 nan 0.000 0.455 57 R N 2.627 123.126 120.500 -0.001 0.000 2.120 57 R HA 0.040 4.380 4.340 0.000 0.000 0.234 57 R C 1.649 177.948 176.300 -0.001 0.000 1.123 57 R CA 1.593 57.693 56.100 -0.001 0.000 0.975 57 R CB -0.543 29.757 30.300 -0.000 0.000 0.866 57 R HN 0.621 nan 8.270 nan 0.000 0.446 58 L N 1.183 122.405 121.223 -0.001 0.000 2.478 58 L HA 0.105 4.445 4.340 0.000 0.000 0.223 58 L C 0.942 177.811 176.870 -0.002 0.000 1.140 58 L CA 0.252 55.091 54.840 -0.001 0.000 0.842 58 L CB -0.162 41.896 42.059 -0.001 0.000 0.953 58 L HN 0.105 nan 8.230 nan 0.000 0.452 59 I N 0.273 120.842 120.570 -0.002 0.000 2.396 59 I HA 0.081 4.251 4.170 0.000 0.000 0.292 59 I C 0.492 176.608 176.117 -0.003 0.000 0.999 59 I CA -0.512 60.786 61.300 -0.003 0.000 1.310 59 I CB 1.028 39.025 38.000 -0.004 0.000 1.404 59 I HN 0.013 nan 8.210 nan 0.000 0.496 60 E N 6.099 126.298 120.200 -0.003 0.000 2.366 60 E HA -0.053 4.297 4.350 0.000 0.000 0.266 60 E C 0.732 177.330 176.600 -0.003 0.000 1.015 60 E CA -0.006 56.393 56.400 -0.002 0.000 0.906 60 E CB 1.125 30.824 29.700 -0.002 0.000 0.979 60 E HN 0.611 nan 8.360 nan 0.000 0.443 61 Q N 3.957 123.756 119.800 -0.002 0.000 2.083 61 Q HA -0.157 4.183 4.340 0.000 0.000 0.198 61 Q C 0.781 176.779 176.000 -0.004 0.000 0.969 61 Q CA 1.306 57.107 55.803 -0.003 0.000 0.838 61 Q CB -0.063 28.675 28.738 0.000 0.000 0.900 61 Q HN 0.359 nan 8.270 nan 0.000 0.436 62 N N 1.567 120.265 118.700 -0.002 0.000 2.521 62 N HA -0.054 4.686 4.740 0.000 0.000 0.188 62 N C 0.723 176.229 175.510 -0.007 0.000 1.146 62 N CA 0.722 53.770 53.050 -0.004 0.000 0.893 62 N CB 0.011 38.498 38.487 -0.000 0.000 0.975 62 N HN 0.357 nan 8.380 nan 0.000 0.451 63 S N 0.594 116.290 115.700 -0.007 0.000 2.632 63 S HA 0.288 4.758 4.470 0.000 0.000 0.267 63 S C 0.408 175.000 174.600 -0.013 0.000 1.193 63 S CA -0.737 57.458 58.200 -0.009 0.000 1.003 63 S CB 0.258 63.453 63.200 -0.007 0.000 1.073 63 S HN -0.005 nan 8.310 nan 0.000 0.553 64 I N 2.479 123.041 120.570 -0.014 0.000 3.352 64 I HA -0.033 4.137 4.170 0.000 0.000 0.289 64 I C 1.033 177.137 176.117 -0.022 0.000 1.203 64 I CA 0.758 62.047 61.300 -0.018 0.000 1.454 64 I CB -1.149 36.842 38.000 -0.016 0.000 1.519 64 I HN 0.569 nan 8.210 nan 0.000 0.628 65 E N 6.515 126.700 120.200 -0.026 0.000 2.232 65 E HA 0.398 4.748 4.350 0.000 0.000 0.265 65 E C -0.107 176.466 176.600 -0.045 0.000 1.001 65 E CA -0.893 55.487 56.400 -0.033 0.000 0.870 65 E CB 1.351 31.033 29.700 -0.030 0.000 1.175 65 E HN 0.400 nan 8.360 nan 0.000 0.407 66 K N 0.494 120.861 120.400 -0.055 0.000 2.354 66 K HA 0.292 4.612 4.320 0.000 0.000 0.194 66 K C 0.396 176.941 176.600 -0.091 0.000 1.038 66 K CA 0.033 56.279 56.287 -0.068 0.000 1.052 66 K CB 0.311 32.771 32.500 -0.067 0.000 0.861 66 K HN 0.486 nan 8.250 nan 0.000 0.535 67 I N 2.859 123.373 120.570 -0.093 0.000 2.325 67 I HA 0.086 4.256 4.170 0.000 0.000 0.291 67 I C -0.216 175.824 176.117 -0.129 0.000 1.019 67 I CA -0.273 60.954 61.300 -0.122 0.000 1.302 67 I CB 0.948 38.877 38.000 -0.117 0.000 1.401 67 I HN -0.047 nan 8.210 nan 0.000 0.485 68 Q N 6.893 126.599 119.800 -0.156 0.000 2.321 68 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 68 Q C -0.728 175.166 176.000 -0.177 0.000 1.032 68 Q CA -0.829 54.891 55.803 -0.138 0.000 0.784 68 Q CB 3.095 31.767 28.738 -0.109 0.000 1.264 68 Q HN 0.592 nan 8.270 nan 0.000 0.448 69 L N 3.167 124.285 121.223 -0.175 0.000 2.455 69 L HA 0.091 4.431 4.340 0.000 0.000 0.272 69 L C 1.270 178.081 176.870 -0.099 0.000 1.174 69 L CA -0.205 54.517 54.840 -0.196 0.000 0.869 69 L CB 0.335 42.292 42.059 -0.169 0.000 1.130 69 L HN 0.556 nan 8.230 nan 0.000 0.474 70 I N 0.780 121.316 120.570 -0.057 0.000 2.628 70 I HA 0.030 4.200 4.170 0.000 0.000 0.255 70 I C 0.746 176.874 176.117 0.018 0.000 1.119 70 I CA 1.005 62.315 61.300 0.017 0.000 1.448 70 I CB -0.773 37.292 38.000 0.109 0.000 1.133 70 I HN 0.721 nan 8.210 nan 0.000 0.438 71 D N -1.089 119.326 120.400 0.026 0.000 2.867 71 D HA 0.079 4.719 4.640 0.000 0.000 0.308 71 D C 0.254 176.540 176.300 -0.022 0.000 1.202 71 D CA -0.374 53.638 54.000 0.020 0.000 1.035 71 D CB 0.489 41.336 40.800 0.078 0.000 1.427 71 D HN -0.294 nan 8.370 nan 0.000 0.570 72 D N -1.455 118.878 120.400 -0.112 0.000 2.264 72 D HA -0.047 4.593 4.640 0.000 0.000 0.208 72 D C 0.473 176.580 176.300 -0.322 0.000 0.966 72 D CA 1.171 54.981 54.000 -0.315 0.000 0.864 72 D CB -0.072 40.375 40.800 -0.587 0.000 0.933 72 D HN 0.388 nan 8.370 nan 0.000 0.499 73 Y N -0.879 119.545 120.300 0.207 0.000 2.531 73 Y HA 0.327 4.878 4.550 0.000 0.000 0.249 73 Y C -0.017 176.100 175.900 0.363 0.000 1.168 73 Y CA -0.376 57.876 58.100 0.254 0.000 1.226 73 Y CB 1.107 39.642 38.460 0.124 0.000 1.177 73 Y HN -0.331 nan 8.280 nan 0.000 0.527 74 V N 0.383 120.540 119.914 0.405 0.000 2.777 74 V HA 0.839 4.959 4.120 0.000 0.000 0.306 74 V C -0.543 175.569 176.094 0.029 0.000 1.112 74 V CA -1.100 61.391 62.300 0.320 0.000 0.917 74 V CB 1.511 33.484 31.823 0.251 0.000 1.018 74 V HN 0.120 nan 8.190 nan 0.000 0.426 75 A N 3.199 125.986 122.820 -0.056 0.000 2.485 75 A HA 1.093 5.413 4.320 0.000 0.000 0.292 75 A C -0.610 176.876 177.584 -0.163 0.000 1.147 75 A CA -0.240 51.619 52.037 -0.297 0.000 0.750 75 A CB 2.158 20.716 19.000 -0.736 0.000 1.331 75 A HN 1.860 nan 8.150 nan 0.000 0.419 76 A N -0.262 122.402 122.820 -0.260 0.000 2.549 76 A HA 0.728 5.048 4.320 0.000 0.000 0.297 76 A C -0.827 176.581 177.584 -0.292 0.000 1.061 76 A CA -0.211 51.584 52.037 -0.404 0.000 0.690 76 A CB 1.215 19.808 19.000 -0.679 0.000 1.287 76 A HN 1.999 nan 8.150 nan 0.000 0.402 77 V N -0.243 119.507 119.914 -0.274 0.000 2.815 77 V HA 0.942 5.062 4.120 0.000 0.000 0.314 77 V C 0.169 176.147 176.094 -0.193 0.000 1.064 77 V CA -0.190 61.996 62.300 -0.190 0.000 0.952 77 V CB 1.324 33.065 31.823 -0.136 0.000 1.020 77 V HN 1.325 nan 8.190 nan 0.000 0.439 78 T N -0.850 113.621 114.554 -0.139 0.000 2.916 78 T HA 0.825 5.175 4.350 0.000 0.000 0.292 78 T C -0.404 174.252 174.700 -0.073 0.000 1.064 78 T CA -0.596 61.439 62.100 -0.109 0.000 1.011 78 T CB 1.834 70.645 68.868 -0.095 0.000 1.152 78 T HN 1.295 nan 8.240 nan 0.000 0.510 79 S N -0.357 115.313 115.700 -0.051 0.000 2.562 79 S HA 0.765 5.235 4.470 0.000 0.000 0.274 79 S C -0.125 174.466 174.600 -0.014 0.000 1.160 79 S CA 0.520 58.700 58.200 -0.034 0.000 0.933 79 S CB 0.735 63.913 63.200 -0.036 0.000 1.100 79 S HN 2.130 nan 8.310 nan 0.000 0.468 80 G N 2.888 111.684 108.800 -0.006 0.000 2.247 80 G HA2 0.085 4.045 3.960 0.000 0.000 0.229 80 G HA3 0.085 4.045 3.960 0.000 0.000 0.229 80 G C -1.543 173.364 174.900 0.012 0.000 1.345 80 G CA -0.670 44.435 45.100 0.009 0.000 1.100 80 G HN 0.979 nan 8.290 nan 0.000 0.473 81 L N 1.760 122.997 121.223 0.024 0.000 2.513 81 L HA 0.196 4.536 4.340 0.000 0.000 0.272 81 L C 2.333 179.215 176.870 0.021 0.000 1.187 81 L CA 0.140 54.994 54.840 0.024 0.000 0.895 81 L CB 1.042 43.121 42.059 0.033 0.000 1.147 81 L HN 0.768 nan 8.230 nan 0.000 0.483 82 V N 1.078 120.999 119.914 0.011 0.000 2.515 82 V HA -0.204 3.916 4.120 0.000 0.000 0.250 82 V C 2.243 178.346 176.094 0.015 0.000 1.058 82 V CA 1.558 63.861 62.300 0.006 0.000 1.064 82 V CB -0.931 30.892 31.823 0.000 0.000 0.675 82 V HN 0.911 nan 8.190 nan 0.000 0.461 83 A N 1.006 123.840 122.820 0.022 0.000 1.902 83 A HA -0.214 4.106 4.320 0.000 0.000 0.217 83 A C 1.825 179.440 177.584 0.052 0.000 1.181 83 A CA 2.186 54.241 52.037 0.031 0.000 0.623 83 A CB -0.825 18.192 19.000 0.027 0.000 0.818 83 A HN 0.582 nan 8.150 nan 0.000 0.443 84 D N -0.235 120.207 120.400 0.069 0.000 2.234 84 D HA 0.147 4.787 4.640 0.000 0.000 0.205 84 D C 2.121 178.472 176.300 0.086 0.000 0.962 84 D CA 1.118 55.198 54.000 0.134 0.000 0.855 84 D CB -0.267 40.641 40.800 0.179 0.000 0.951 84 D HN 0.416 nan 8.370 nan 0.000 0.500 85 A N 0.824 123.667 122.820 0.037 0.000 1.877 85 A HA -0.205 4.115 4.320 0.000 0.000 0.216 85 A C 2.150 179.731 177.584 -0.006 0.000 1.186 85 A CA 1.501 53.535 52.037 -0.004 0.000 0.620 85 A CB -0.504 18.485 19.000 -0.018 0.000 0.822 85 A HN 0.096 nan 8.150 nan 0.000 0.443 86 R N -0.511 119.995 120.500 0.009 0.000 2.080 86 R HA -0.131 4.210 4.340 0.000 0.000 0.236 86 R C 1.989 178.306 176.300 0.028 0.000 1.137 86 R CA 1.972 58.079 56.100 0.012 0.000 0.943 86 R CB -0.525 29.786 30.300 0.017 0.000 0.846 86 R HN 0.301 nan 8.270 nan 0.000 0.431 87 V N 1.234 121.176 119.914 0.048 0.000 2.469 87 V HA -0.243 3.877 4.120 0.000 0.000 0.251 87 V C 2.263 178.382 176.094 0.041 0.000 1.064 87 V CA 1.585 63.927 62.300 0.070 0.000 1.066 87 V CB -0.306 31.588 31.823 0.120 0.000 0.667 87 V HN 0.356 nan 8.190 nan 0.000 0.461 88 L N -1.169 120.031 121.223 -0.038 0.000 2.095 88 L HA -0.076 4.264 4.340 0.000 0.000 0.204 88 L C 2.462 179.369 176.870 0.061 0.000 1.080 88 L CA 0.788 55.572 54.840 -0.094 0.000 0.759 88 L CB -0.475 41.453 42.059 -0.219 0.000 0.914 88 L HN 0.157 nan 8.230 nan 0.000 0.439 89 V N 0.028 119.960 119.914 0.031 0.000 2.287 89 V HA -0.347 3.774 4.120 0.000 0.000 0.248 89 V C 2.135 178.271 176.094 0.070 0.000 1.053 89 V CA 2.045 64.370 62.300 0.041 0.000 1.027 89 V CB -0.468 31.347 31.823 -0.014 0.000 0.646 89 V HN 0.480 nan 8.190 nan 0.000 0.447 90 D N -0.978 119.461 120.400 0.065 0.000 2.178 90 D HA -0.190 4.450 4.640 0.000 0.000 0.201 90 D C 1.934 178.284 176.300 0.084 0.000 0.980 90 D CA 1.440 55.476 54.000 0.060 0.000 0.842 90 D CB -0.104 40.727 40.800 0.052 0.000 0.948 90 D HN 0.519 nan 8.370 nan 0.000 0.472 91 F N 1.725 121.661 119.950 -0.023 0.000 2.186 91 F HA -0.088 4.439 4.527 0.000 0.000 0.299 91 F C 2.261 178.050 175.800 -0.018 0.000 1.090 91 F CA 1.281 59.263 58.000 -0.030 0.000 1.307 91 F CB 0.011 38.969 39.000 -0.071 0.000 1.019 91 F HN -0.117 nan 8.300 nan 0.000 0.489 92 A N 0.628 123.556 122.820 0.180 0.000 1.930 92 A HA -0.150 4.170 4.320 0.000 0.000 0.217 92 A C 2.308 179.888 177.584 -0.006 0.000 1.175 92 A CA 1.543 53.652 52.037 0.121 0.000 0.627 92 A CB -0.654 18.517 19.000 0.285 0.000 0.815 92 A HN 0.438 nan 8.150 nan 0.000 0.443 93 R N -0.846 119.653 120.500 -0.001 0.000 2.075 93 R HA 0.009 4.349 4.340 0.000 0.000 0.232 93 R C 1.942 178.197 176.300 -0.074 0.000 1.126 93 R CA 1.502 57.590 56.100 -0.021 0.000 0.963 93 R CB -0.406 29.889 30.300 -0.009 0.000 0.858 93 R HN 0.546 nan 8.270 nan 0.000 0.435 94 I N -0.033 120.458 120.570 -0.132 0.000 2.315 94 I HA -0.255 3.915 4.170 0.000 0.000 0.248 94 I C 2.443 178.426 176.117 -0.224 0.000 1.117 94 I CA 1.026 62.224 61.300 -0.170 0.000 1.404 94 I CB -0.119 37.761 38.000 -0.199 0.000 1.071 94 I HN 0.105 nan 8.210 nan 0.000 0.419 95 S N 0.041 115.541 115.700 -0.333 0.000 2.383 95 S HA -0.108 4.363 4.470 0.000 0.000 0.227 95 S C 2.217 176.728 174.600 -0.149 0.000 1.026 95 S CA 1.223 59.233 58.200 -0.317 0.000 0.981 95 S CB -0.166 62.778 63.200 -0.427 0.000 0.818 95 S HN 0.484 nan 8.310 nan 0.000 0.472 96 A N 1.219 123.979 122.820 -0.100 0.000 1.877 96 A HA -0.121 4.199 4.320 0.000 0.000 0.216 96 A C 2.147 179.719 177.584 -0.019 0.000 1.186 96 A CA 1.469 53.485 52.037 -0.036 0.000 0.620 96 A CB -0.746 18.254 19.000 0.000 0.000 0.822 96 A HN 0.471 nan 8.150 nan 0.000 0.443 97 Q N -0.356 119.424 119.800 -0.035 0.000 2.170 97 Q HA -0.212 4.128 4.340 0.000 0.000 0.203 97 Q C 2.066 178.047 176.000 -0.032 0.000 0.976 97 Q CA 1.851 57.640 55.803 -0.024 0.000 0.858 97 Q CB -0.530 28.189 28.738 -0.032 0.000 0.907 97 Q HN 0.832 nan 8.270 nan 0.000 0.433 98 Q N 0.245 120.010 119.800 -0.058 0.000 2.124 98 Q HA -0.150 4.191 4.340 0.000 0.000 0.202 98 Q C 1.964 177.946 176.000 -0.030 0.000 0.977 98 Q CA 1.222 56.990 55.803 -0.059 0.000 0.850 98 Q CB 0.014 28.702 28.738 -0.083 0.000 0.901 98 Q HN 0.428 nan 8.270 nan 0.000 0.429 99 E N 0.347 120.555 120.200 0.013 0.000 2.106 99 E HA -0.179 4.172 4.350 0.000 0.000 0.192 99 E C 1.543 178.223 176.600 0.133 0.000 0.984 99 E CA 0.810 57.281 56.400 0.117 0.000 0.806 99 E CB 0.220 29.992 29.700 0.120 0.000 0.750 99 E HN 0.210 nan 8.360 nan 0.000 0.458 100 K N -0.100 120.339 120.400 0.066 0.000 2.103 100 K HA -0.052 4.268 4.320 0.000 0.000 0.204 100 K C 2.054 178.671 176.600 0.029 0.000 1.052 100 K CA 0.838 57.164 56.287 0.065 0.000 0.945 100 K CB 0.205 32.735 32.500 0.051 0.000 0.722 100 K HN 0.039 nan 8.250 nan 0.000 0.443 101 V N 1.318 121.225 119.914 -0.011 0.000 2.667 101 V HA -0.169 3.951 4.120 0.000 0.000 0.252 101 V C 1.945 177.978 176.094 -0.101 0.000 1.065 101 V CA 1.829 64.103 62.300 -0.043 0.000 1.083 101 V CB -0.412 31.383 31.823 -0.048 0.000 0.692 101 V HN 0.369 nan 8.190 nan 0.000 0.468 102 T N -0.819 113.626 114.554 -0.182 0.000 2.896 102 T HA -0.073 4.277 4.350 0.000 0.000 0.263 102 T C 1.361 175.765 174.700 -0.493 0.000 1.050 102 T CA 1.454 63.295 62.100 -0.432 0.000 1.140 102 T CB -0.200 68.214 68.868 -0.757 0.000 0.877 102 T HN 0.576 nan 8.240 nan 0.000 0.457 103 Y N -0.284 120.008 120.300 -0.013 0.000 2.527 103 Y HA 0.491 5.041 4.550 0.000 0.000 0.247 103 Y C 1.795 177.689 175.900 -0.009 0.000 1.138 103 Y CA -0.496 57.597 58.100 -0.012 0.000 1.228 103 Y CB 0.294 38.745 38.460 -0.014 0.000 1.252 103 Y HN 0.254 nan 8.280 nan 0.000 0.531 104 G N 1.344 110.213 108.800 0.116 0.000 2.168 104 G HA2 -0.219 3.741 3.960 0.000 0.000 0.263 104 G HA3 -0.219 3.741 3.960 0.000 0.000 0.263 104 G C 0.055 175.000 174.900 0.075 0.000 0.977 104 G CA 0.538 45.683 45.100 0.075 0.000 0.659 104 G HN 0.787 nan 8.290 nan 0.000 0.533 105 S N -2.007 113.750 115.700 0.095 0.000 2.606 105 S HA 0.484 4.954 4.470 0.000 0.000 0.290 105 S C -0.908 173.721 174.600 0.048 0.000 1.103 105 S CA -0.613 57.621 58.200 0.056 0.000 0.870 105 S CB 1.322 64.533 63.200 0.018 0.000 1.077 105 S HN 1.086 nan 8.310 nan 0.000 0.448 106 L N 3.705 124.946 121.223 0.031 0.000 2.302 106 L HA 0.385 4.725 4.340 0.000 0.000 0.285 106 L C 0.765 177.619 176.870 -0.027 0.000 1.090 106 L CA -0.351 54.497 54.840 0.013 0.000 0.866 106 L CB 0.572 42.655 42.059 0.041 0.000 1.244 106 L HN 0.813 nan 8.230 nan 0.000 0.435 107 V N 3.098 122.973 119.914 -0.066 0.000 2.346 107 V HA -0.020 4.100 4.120 0.000 0.000 0.244 107 V C 0.843 176.901 176.094 -0.059 0.000 1.037 107 V CA 1.019 63.272 62.300 -0.077 0.000 1.029 107 V CB -0.369 31.383 31.823 -0.118 0.000 0.663 107 V HN 0.717 nan 8.190 nan 0.000 0.454 108 N N -0.474 118.186 118.700 -0.066 0.000 2.442 108 N HA 0.379 5.119 4.740 0.000 0.000 0.274 108 N C 0.380 175.860 175.510 -0.050 0.000 1.002 108 N CA -0.259 52.767 53.050 -0.040 0.000 0.910 108 N CB 1.831 40.289 38.487 -0.049 0.000 1.244 108 N HN 0.111 nan 8.380 nan 0.000 0.492 109 I N 1.781 122.345 120.570 -0.009 0.000 2.493 109 I HA -0.183 3.987 4.170 0.000 0.000 0.254 109 I C 2.032 178.001 176.117 -0.246 0.000 1.160 109 I CA 0.744 62.013 61.300 -0.052 0.000 1.445 109 I CB 0.097 38.149 38.000 0.086 0.000 1.086 109 I HN 0.666 nan 8.210 nan 0.000 0.433 110 E N 1.387 121.454 120.200 -0.221 0.000 2.171 110 E HA -0.280 4.070 4.350 0.000 0.000 0.197 110 E C 1.636 178.011 176.600 -0.375 0.000 0.997 110 E CA 1.842 57.958 56.400 -0.473 0.000 0.810 110 E CB 0.041 29.683 29.700 -0.096 0.000 0.738 110 E HN 0.535 nan 8.360 nan 0.000 0.467 111 N N -0.294 118.271 118.700 -0.226 0.000 2.333 111 N HA -0.065 4.675 4.740 0.000 0.000 0.178 111 N C 1.499 176.892 175.510 -0.194 0.000 1.018 111 N CA 0.502 53.445 53.050 -0.178 0.000 0.882 111 N CB -0.071 38.346 38.487 -0.117 0.000 0.984 111 N HN 0.107 nan 8.380 nan 0.000 0.434 112 L N 0.668 121.758 121.223 -0.222 0.000 2.012 112 L HA -0.095 4.245 4.340 0.000 0.000 0.210 112 L C 1.687 178.324 176.870 -0.389 0.000 1.073 112 L CA 1.530 56.222 54.840 -0.247 0.000 0.748 112 L CB -0.609 41.316 42.059 -0.223 0.000 0.891 112 L HN -0.024 nan 8.230 nan 0.000 0.431 113 V N -0.198 119.358 119.914 -0.598 0.000 2.295 113 V HA -0.304 3.816 4.120 0.000 0.000 0.246 113 V C 2.648 178.501 176.094 -0.401 0.000 1.049 113 V CA 2.068 63.926 62.300 -0.735 0.000 1.024 113 V CB -0.744 30.527 31.823 -0.919 0.000 0.648 113 V HN 0.460 nan 8.190 nan 0.000 0.447 114 K N -0.265 119.943 120.400 -0.320 0.000 2.074 114 K HA -0.204 4.117 4.320 0.000 0.000 0.209 114 K C 2.420 178.962 176.600 -0.097 0.000 1.048 114 K CA 1.595 57.778 56.287 -0.174 0.000 0.926 114 K CB -0.243 32.174 32.500 -0.138 0.000 0.713 114 K HN 0.397 nan 8.250 nan 0.000 0.444 115 R N 0.266 120.717 120.500 -0.081 0.000 2.096 115 R HA -0.094 4.246 4.340 0.000 0.000 0.235 115 R C 2.298 178.663 176.300 0.108 0.000 1.127 115 R CA 1.134 57.249 56.100 0.026 0.000 0.968 115 R CB -0.262 30.056 30.300 0.030 0.000 0.861 115 R HN 0.033 nan 8.270 nan 0.000 0.440 116 V N 0.792 120.733 119.914 0.044 0.000 2.323 116 V HA -0.185 3.935 4.120 0.000 0.000 0.244 116 V C 2.432 178.466 176.094 -0.101 0.000 1.041 116 V CA 1.870 64.192 62.300 0.036 0.000 1.025 116 V CB -0.659 31.173 31.823 0.014 0.000 0.656 116 V HN 0.370 nan 8.190 nan 0.000 0.451 117 A N -0.148 122.620 122.820 -0.086 0.000 1.978 117 A HA -0.265 4.055 4.320 0.000 0.000 0.220 117 A C 1.932 179.492 177.584 -0.040 0.000 1.170 117 A CA 2.117 54.118 52.037 -0.060 0.000 0.636 117 A CB -0.607 18.364 19.000 -0.047 0.000 0.810 117 A HN 0.539 nan 8.150 nan 0.000 0.448 118 D N -1.063 119.321 120.400 -0.027 0.000 2.117 118 D HA -0.131 4.509 4.640 0.000 0.000 0.198 118 D C 2.091 178.395 176.300 0.007 0.000 0.982 118 D CA 1.623 55.629 54.000 0.009 0.000 0.828 118 D CB -0.312 40.506 40.800 0.030 0.000 0.967 118 D HN 0.531 nan 8.370 nan 0.000 0.464 119 Q N -0.034 119.718 119.800 -0.081 0.000 2.096 119 Q HA -0.086 4.254 4.340 0.000 0.000 0.204 119 Q C 1.996 177.929 176.000 -0.112 0.000 0.982 119 Q CA 1.410 57.104 55.803 -0.182 0.000 0.850 119 Q CB -0.182 28.171 28.738 -0.642 0.000 0.901 119 Q HN 0.295 nan 8.270 nan 0.000 0.422 120 M N -0.459 119.054 119.600 -0.145 0.000 2.229 120 M HA -0.137 4.343 4.480 0.000 0.000 0.264 120 M C 2.210 178.587 176.300 0.129 0.000 1.063 120 M CA 1.393 56.678 55.300 -0.025 0.000 1.114 120 M CB -0.207 32.345 32.600 -0.079 0.000 1.387 120 M HN 0.282 nan 8.290 nan 0.000 0.420 121 Q N 0.861 120.719 119.800 0.097 0.000 2.123 121 Q HA -0.190 4.150 4.340 0.000 0.000 0.199 121 Q C 1.799 177.908 176.000 0.182 0.000 0.966 121 Q CA 1.528 57.399 55.803 0.114 0.000 0.845 121 Q CB -0.232 28.551 28.738 0.076 0.000 0.907 121 Q HN 0.592 nan 8.270 nan 0.000 0.439 122 Q N -0.692 119.251 119.800 0.239 0.000 2.181 122 Q HA -0.178 4.162 4.340 0.000 0.000 0.205 122 Q C 0.766 177.023 176.000 0.429 0.000 0.980 122 Q CA 1.255 57.263 55.803 0.343 0.000 0.862 122 Q CB 0.017 28.941 28.738 0.311 0.000 0.905 122 Q HN 0.399 nan 8.270 nan 0.000 0.429 123 Y N -0.378 120.008 120.300 0.142 0.000 2.502 123 Y HA 0.023 4.573 4.550 0.000 0.000 0.295 123 Y C 1.536 177.472 175.900 0.060 0.000 1.193 123 Y CA 1.084 59.242 58.100 0.097 0.000 1.295 123 Y CB 0.324 38.805 38.460 0.035 0.000 1.059 123 Y HN 0.177 nan 8.280 nan 0.000 0.514 124 T N -4.194 110.467 114.554 0.179 0.000 3.174 124 T HA 0.164 4.514 4.350 0.000 0.000 0.269 124 T C 1.022 175.700 174.700 -0.036 0.000 1.017 124 T CA -0.043 62.088 62.100 0.051 0.000 0.899 124 T CB 0.270 69.156 68.868 0.030 0.000 1.077 124 T HN 0.331 nan 8.240 nan 0.000 0.552 125 Q N -0.516 119.263 119.800 -0.035 0.000 2.171 125 Q HA 0.335 4.675 4.340 0.000 0.000 0.250 125 Q C -1.021 174.699 176.000 -0.466 0.000 0.791 125 Q CA -0.298 55.349 55.803 -0.259 0.000 0.950 125 Q CB 0.858 29.393 28.738 -0.339 0.000 1.151 125 Q HN 0.645 nan 8.270 nan 0.000 0.480 126 Y N -0.379 119.874 120.300 -0.078 0.000 2.360 126 Y HA 0.607 5.158 4.550 0.000 0.000 0.337 126 Y C 0.779 176.614 175.900 -0.108 0.000 1.039 126 Y CA -0.782 57.261 58.100 -0.096 0.000 1.109 126 Y CB 1.629 40.012 38.460 -0.127 0.000 1.201 126 Y HN 0.018 nan 8.280 nan 0.000 0.458 127 G N 0.326 109.145 108.800 0.031 0.000 2.594 127 G HA2 0.392 4.352 3.960 0.000 0.000 0.243 127 G HA3 0.392 4.352 3.960 0.000 0.000 0.243 127 G C 0.859 175.753 174.900 -0.010 0.000 1.229 127 G CA 0.072 45.169 45.100 -0.005 0.000 0.843 127 G HN 1.283 nan 8.290 nan 0.000 0.578 128 G N -1.702 107.079 108.800 -0.032 0.000 2.176 128 G HA2 -0.016 3.944 3.960 0.000 0.000 0.253 128 G HA3 -0.016 3.944 3.960 0.000 0.000 0.253 128 G C 0.232 175.081 174.900 -0.084 0.000 0.979 128 G CA 0.828 45.900 45.100 -0.047 0.000 0.641 128 G HN 1.971 nan 8.290 nan 0.000 0.530 129 V N -1.784 118.064 119.914 -0.110 0.000 2.876 129 V HA 0.893 5.013 4.120 0.000 0.000 0.312 129 V C 0.123 176.175 176.094 -0.071 0.000 1.085 129 V CA -0.928 61.279 62.300 -0.156 0.000 0.945 129 V CB 1.670 33.227 31.823 -0.444 0.000 1.017 129 V HN 0.824 nan 8.190 nan 0.000 0.428 130 R N 2.316 122.799 120.500 -0.029 0.000 2.536 130 R HA 0.752 5.092 4.340 0.000 0.000 0.279 130 R C -2.786 173.534 176.300 0.033 0.000 1.001 130 R CA -1.655 54.447 56.100 0.002 0.000 1.027 130 R CB 0.797 31.094 30.300 -0.006 0.000 1.096 130 R HN 0.472 nan 8.270 nan 0.000 0.502 131 P HA -0.067 nan 4.420 nan 0.000 0.269 131 P C -1.152 176.135 177.300 -0.022 0.000 1.217 131 P CA 0.069 63.209 63.100 0.067 0.000 0.783 131 P CB 0.196 31.945 31.700 0.082 0.000 0.898 132 Y N -0.069 120.232 120.300 0.002 0.000 2.402 132 Y HA 0.308 4.858 4.550 0.000 0.000 0.333 132 Y C 1.814 177.710 175.900 -0.007 0.000 1.076 132 Y CA 0.274 58.352 58.100 -0.038 0.000 1.299 132 Y CB 0.043 38.435 38.460 -0.113 0.000 1.197 132 Y HN 0.384 nan 8.280 nan 0.000 0.517 133 G N 3.568 112.445 108.800 0.128 0.000 3.458 133 G HA2 0.417 4.377 3.960 0.000 0.000 0.256 133 G HA3 0.417 4.377 3.960 0.000 0.000 0.256 133 G C -0.862 174.085 174.900 0.079 0.000 0.938 133 G CA -0.081 45.073 45.100 0.090 0.000 1.890 133 G HN 0.408 nan 8.290 nan 0.000 0.639 134 V N -0.265 119.698 119.914 0.082 0.000 2.971 134 V HA 0.562 4.682 4.120 0.000 0.000 0.309 134 V C -0.219 175.893 176.094 0.031 0.000 1.130 134 V CA -0.810 61.516 62.300 0.043 0.000 0.964 134 V CB 2.222 34.061 31.823 0.027 0.000 1.029 134 V HN 0.301 nan 8.190 nan 0.000 0.427 135 S N 2.894 118.601 115.700 0.012 0.000 2.578 135 S HA 0.918 5.388 4.470 0.000 0.000 0.301 135 S C -0.946 173.643 174.600 -0.019 0.000 1.091 135 S CA -0.471 57.736 58.200 0.011 0.000 1.032 135 S CB 1.483 64.688 63.200 0.008 0.000 1.064 135 S HN 0.460 nan 8.310 nan 0.000 0.508 136 L N 1.991 123.212 121.223 -0.003 0.000 2.371 136 L HA 0.657 4.997 4.340 0.000 0.000 0.262 136 L C -0.860 175.978 176.870 -0.054 0.000 1.006 136 L CA -0.399 54.386 54.840 -0.093 0.000 0.818 136 L CB 1.352 43.316 42.059 -0.159 0.000 1.354 136 L HN 0.525 nan 8.230 nan 0.000 0.415 137 I N 1.163 121.632 120.570 -0.168 0.000 2.404 137 I HA 0.440 4.611 4.170 0.000 0.000 0.293 137 I C -1.212 174.774 176.117 -0.218 0.000 0.992 137 I CA -0.313 60.948 61.300 -0.064 0.000 1.149 137 I CB 1.602 39.565 38.000 -0.062 0.000 1.315 137 I HN 0.334 nan 8.210 nan 0.000 0.446 138 F N 4.349 124.380 119.950 0.136 0.000 2.467 138 F HA 0.708 5.235 4.527 0.000 0.000 0.336 138 F C 0.259 176.185 175.800 0.210 0.000 1.123 138 F CA -0.489 57.603 58.000 0.153 0.000 0.964 138 F CB 1.965 41.060 39.000 0.158 0.000 1.136 138 F HN 0.429 nan 8.300 nan 0.000 0.447 139 A N 2.421 125.436 122.820 0.325 0.000 2.422 139 A HA 0.953 5.274 4.320 0.000 0.000 0.302 139 A C -0.446 177.368 177.584 0.384 0.000 1.041 139 A CA -0.201 52.018 52.037 0.303 0.000 0.708 139 A CB 1.492 20.633 19.000 0.235 0.000 1.257 139 A HN 1.084 nan 8.150 nan 0.000 0.414 140 G N 0.389 109.367 108.800 0.295 0.000 2.342 140 G HA2 0.510 4.470 3.960 0.000 0.000 0.297 140 G HA3 0.510 4.470 3.960 0.000 0.000 0.297 140 G C -1.662 173.321 174.900 0.139 0.000 1.313 140 G CA -0.630 44.641 45.100 0.284 0.000 0.830 140 G HN 0.673 nan 8.290 nan 0.000 0.506 141 I N 1.435 122.074 120.570 0.116 0.000 2.562 141 I HA 0.630 4.800 4.170 0.000 0.000 0.301 141 I C -0.660 175.476 176.117 0.031 0.000 1.003 141 I CA -0.518 60.803 61.300 0.036 0.000 1.127 141 I CB 1.477 39.472 38.000 -0.009 0.000 1.304 141 I HN 0.863 nan 8.210 nan 0.000 0.446 142 D N 3.128 123.526 120.400 -0.004 0.000 2.825 142 D HA 0.131 4.771 4.640 0.000 0.000 0.327 142 D C 0.075 176.347 176.300 -0.046 0.000 1.277 142 D CA -0.482 53.502 54.000 -0.027 0.000 0.950 142 D CB 0.706 41.514 40.800 0.014 0.000 1.438 142 D HN 0.305 nan 8.370 nan 0.000 0.526 143 Q N -0.662 119.109 119.800 -0.050 0.000 2.439 143 Q HA 0.025 4.366 4.340 0.000 0.000 0.211 143 Q C 1.542 177.521 176.000 -0.035 0.000 0.978 143 Q CA 0.866 56.639 55.803 -0.050 0.000 0.897 143 Q CB -0.032 28.674 28.738 -0.053 0.000 0.956 143 Q HN 0.484 nan 8.270 nan 0.000 0.483 144 I N -0.839 119.718 120.570 -0.021 0.000 2.584 144 I HA -0.004 4.166 4.170 0.000 0.000 0.255 144 I C 1.289 177.394 176.117 -0.021 0.000 1.145 144 I CA 1.144 62.435 61.300 -0.015 0.000 1.462 144 I CB 0.174 38.176 38.000 0.003 0.000 1.102 144 I HN 0.211 nan 8.210 nan 0.000 0.433 145 G N -0.804 107.982 108.800 -0.023 0.000 2.320 145 G HA2 0.068 4.028 3.960 0.000 0.000 0.274 145 G HA3 0.068 4.028 3.960 0.000 0.000 0.274 145 G C -3.051 171.828 174.900 -0.036 0.000 1.324 145 G CA -0.999 44.079 45.100 -0.036 0.000 0.957 145 G HN -0.218 nan 8.290 nan 0.000 0.481 146 P HA 0.542 nan 4.420 nan 0.000 0.275 146 P C -0.736 176.538 177.300 -0.043 0.000 1.227 146 P CA -0.167 62.891 63.100 -0.070 0.000 0.781 146 P CB 0.761 32.371 31.700 -0.150 0.000 0.906 147 R N 2.390 122.893 120.500 0.005 0.000 2.621 147 R HA 0.682 5.023 4.340 0.000 0.000 0.292 147 R C -1.222 175.084 176.300 0.010 0.000 0.969 147 R CA -1.014 55.086 56.100 -0.002 0.000 0.887 147 R CB 1.470 31.885 30.300 0.192 0.000 1.180 147 R HN 0.397 nan 8.270 nan 0.000 0.450 148 L N 2.770 123.887 121.223 -0.177 0.000 2.439 148 L HA 0.602 4.942 4.340 0.000 0.000 0.270 148 L C -1.683 175.066 176.870 -0.202 0.000 0.972 148 L CA -0.331 54.481 54.840 -0.046 0.000 0.836 148 L CB 1.229 43.280 42.059 -0.014 0.000 1.255 148 L HN 0.518 nan 8.230 nan 0.000 0.404 149 F N 2.416 122.495 119.950 0.215 0.000 2.593 149 F HA 0.655 5.182 4.527 0.000 0.000 0.320 149 F C -0.338 175.630 175.800 0.281 0.000 1.060 149 F CA -0.463 57.690 58.000 0.254 0.000 0.940 149 F CB 2.090 41.213 39.000 0.205 0.000 1.268 149 F HN 0.615 nan 8.300 nan 0.000 0.475 150 D N -0.138 120.581 120.400 0.532 0.000 2.531 150 D HA 0.590 5.230 4.640 0.000 0.000 0.244 150 D C -1.554 174.938 176.300 0.319 0.000 1.090 150 D CA -0.659 53.552 54.000 0.352 0.000 0.989 150 D CB 1.873 42.763 40.800 0.150 0.000 1.433 150 D HN 0.659 nan 8.370 nan 0.000 0.492 151 C N 1.518 120.952 119.300 0.225 0.000 3.006 151 C HA 0.662 5.122 4.460 0.000 0.000 0.359 151 C C -1.855 173.202 174.990 0.112 0.000 1.103 151 C CA -0.333 58.790 59.018 0.174 0.000 1.286 151 C CB 0.757 28.632 27.740 0.225 0.000 1.694 151 C HN 0.802 nan 8.230 nan 0.000 0.511 152 D N 3.984 124.435 120.400 0.085 0.000 2.585 152 D HA 0.507 5.147 4.640 0.000 0.000 0.254 152 D C -2.419 173.915 176.300 0.057 0.000 1.067 152 D CA -1.251 52.788 54.000 0.065 0.000 1.090 152 D CB 1.051 41.891 40.800 0.066 0.000 1.408 152 D HN 0.167 nan 8.370 nan 0.000 0.554 153 P HA -0.007 nan 4.420 nan 0.000 0.219 153 P C 1.038 178.383 177.300 0.076 0.000 1.146 153 P CA 2.138 65.286 63.100 0.080 0.000 0.808 153 P CB 0.034 31.782 31.700 0.080 0.000 0.779 154 A N -1.000 121.853 122.820 0.055 0.000 2.067 154 A HA 0.346 4.666 4.320 0.000 0.000 0.217 154 A C 1.671 179.283 177.584 0.046 0.000 1.156 154 A CA 1.153 53.216 52.037 0.042 0.000 0.683 154 A CB -1.129 17.887 19.000 0.027 0.000 0.808 154 A HN 0.251 nan 8.150 nan 0.000 0.455 155 G N -1.660 107.167 108.800 0.045 0.000 2.131 155 G HA2 -0.151 3.810 3.960 0.000 0.000 0.201 155 G HA3 -0.151 3.810 3.960 0.000 0.000 0.201 155 G C 0.137 175.058 174.900 0.036 0.000 1.000 155 G CA 0.140 45.260 45.100 0.034 0.000 0.680 155 G HN 0.547 nan 8.290 nan 0.000 0.514 156 T N 1.175 115.759 114.554 0.050 0.000 2.771 156 T HA 0.634 4.985 4.350 0.000 0.000 0.291 156 T C 0.633 175.384 174.700 0.086 0.000 0.954 156 T CA 0.000 62.135 62.100 0.059 0.000 1.045 156 T CB 1.415 70.320 68.868 0.062 0.000 0.917 156 T HN 0.321 nan 8.240 nan 0.000 0.484 157 I N 3.651 124.271 120.570 0.083 0.000 2.460 157 I HA 0.461 4.631 4.170 0.000 0.000 0.298 157 I C -0.175 176.030 176.117 0.148 0.000 0.989 157 I CA -0.887 60.492 61.300 0.132 0.000 1.173 157 I CB 1.795 39.849 38.000 0.091 0.000 1.338 157 I HN 0.574 nan 8.210 nan 0.000 0.456 158 N N 3.197 122.031 118.700 0.222 0.000 2.287 158 N HA 0.251 4.991 4.740 0.000 0.000 0.289 158 N C -1.408 174.117 175.510 0.025 0.000 1.066 158 N CA -0.820 52.248 53.050 0.029 0.000 0.841 158 N CB 2.240 40.624 38.487 -0.172 0.000 1.599 158 N HN 0.527 nan 8.380 nan 0.000 0.476 159 E N 1.572 121.637 120.200 -0.224 0.000 2.197 159 E HA 0.322 4.672 4.350 0.000 0.000 0.281 159 E C -1.183 175.124 176.600 -0.488 0.000 0.995 159 E CA -0.309 55.811 56.400 -0.466 0.000 0.808 159 E CB 0.714 30.059 29.700 -0.591 0.000 1.093 159 E HN 0.447 nan 8.360 nan 0.000 0.394 160 Y N 2.104 122.259 120.300 -0.242 0.000 2.598 160 Y HA 0.278 4.828 4.550 0.000 0.000 0.340 160 Y C 0.961 176.752 175.900 -0.182 0.000 1.038 160 Y CA -0.756 57.244 58.100 -0.166 0.000 1.100 160 Y CB 1.652 40.037 38.460 -0.125 0.000 1.281 160 Y HN 0.460 nan 8.280 nan 0.000 0.488 161 K N 1.026 121.421 120.400 -0.009 0.000 2.128 161 K HA 0.437 4.757 4.320 0.000 0.000 0.202 161 K C -0.150 176.284 176.600 -0.275 0.000 1.050 161 K CA 0.844 57.063 56.287 -0.113 0.000 0.966 161 K CB 0.390 32.820 32.500 -0.117 0.000 0.759 161 K HN 0.587 nan 8.250 nan 0.000 0.454 162 A N 0.235 122.862 122.820 -0.322 0.000 2.515 162 A HA 0.630 4.950 4.320 0.000 0.000 0.298 162 A C -0.856 176.606 177.584 -0.203 0.000 1.059 162 A CA -0.489 51.364 52.037 -0.307 0.000 0.698 162 A CB 2.102 20.781 19.000 -0.535 0.000 1.289 162 A HN -0.022 nan 8.150 nan 0.000 0.404 163 T N -0.823 113.579 114.554 -0.253 0.000 2.769 163 T HA 0.767 5.117 4.350 0.000 0.000 0.306 163 T C -1.207 173.335 174.700 -0.264 0.000 1.400 163 T CA 0.412 62.268 62.100 -0.407 0.000 1.007 163 T CB 1.535 69.808 68.868 -0.991 0.000 1.392 163 T HN 2.209 nan 8.240 nan 0.000 0.500 164 A N 1.392 124.064 122.820 -0.247 0.000 2.527 164 A HA 0.971 5.291 4.320 0.000 0.000 0.293 164 A C -1.212 176.285 177.584 -0.144 0.000 1.117 164 A CA -0.840 51.102 52.037 -0.157 0.000 0.723 164 A CB 1.125 20.060 19.000 -0.107 0.000 1.313 164 A HN 1.212 nan 8.150 nan 0.000 0.411 165 I N -2.677 117.832 120.570 -0.102 0.000 2.894 165 I HA 0.913 5.083 4.170 0.000 0.000 0.302 165 I C 0.115 176.198 176.117 -0.057 0.000 1.188 165 I CA -0.200 61.055 61.300 -0.075 0.000 1.014 165 I CB 2.083 40.041 38.000 -0.070 0.000 1.242 165 I HN 2.012 nan 8.210 nan 0.000 0.430 166 G N 3.078 111.855 108.800 -0.038 0.000 2.409 166 G HA2 -0.097 3.863 3.960 0.000 0.000 0.421 166 G HA3 -0.097 3.863 3.960 0.000 0.000 0.421 166 G C 0.257 175.144 174.900 -0.023 0.000 1.259 166 G CA -0.026 45.056 45.100 -0.031 0.000 1.011 166 G HN 1.329 nan 8.290 nan 0.000 0.497 167 S N -0.752 114.936 115.700 -0.020 0.000 2.348 167 S HA 0.097 4.567 4.470 0.000 0.000 0.221 167 S C 2.324 176.915 174.600 -0.014 0.000 1.033 167 S CA 2.226 60.418 58.200 -0.013 0.000 1.010 167 S CB -0.623 62.570 63.200 -0.013 0.000 0.891 167 S HN 2.186 nan 8.310 nan 0.000 0.442 168 G N 1.483 110.269 108.800 -0.023 0.000 3.279 168 G HA2 0.104 4.064 3.960 0.000 0.000 0.230 168 G HA3 0.104 4.064 3.960 0.000 0.000 0.230 168 G C 0.964 175.848 174.900 -0.026 0.000 1.230 168 G CA -0.073 45.012 45.100 -0.024 0.000 0.891 168 G HN 0.524 nan 8.290 nan 0.000 0.518 169 K N 0.728 121.113 120.400 -0.025 0.000 2.044 169 K HA -0.171 4.149 4.320 0.000 0.000 0.210 169 K C 1.515 178.106 176.600 -0.014 0.000 1.049 169 K CA 1.805 58.074 56.287 -0.031 0.000 0.927 169 K CB -0.063 32.419 32.500 -0.029 0.000 0.713 169 K HN 0.173 nan 8.250 nan 0.000 0.443 170 D N 0.228 120.628 120.400 0.001 0.000 2.103 170 D HA -0.095 4.545 4.640 0.000 0.000 0.199 170 D C 1.891 178.210 176.300 0.032 0.000 0.978 170 D CA 1.297 55.307 54.000 0.017 0.000 0.829 170 D CB -0.345 40.468 40.800 0.020 0.000 0.981 170 D HN 0.362 nan 8.370 nan 0.000 0.464 171 A N 0.855 123.692 122.820 0.028 0.000 1.917 171 A HA -0.185 4.136 4.320 0.000 0.000 0.219 171 A C 2.534 180.159 177.584 0.068 0.000 1.182 171 A CA 1.663 53.728 52.037 0.046 0.000 0.633 171 A CB -0.793 18.220 19.000 0.021 0.000 0.819 171 A HN 0.169 nan 8.150 nan 0.000 0.448 172 V N -0.793 119.136 119.914 0.025 0.000 2.407 172 V HA -0.159 3.961 4.120 0.000 0.000 0.245 172 V C 2.508 178.646 176.094 0.073 0.000 1.041 172 V CA 1.699 64.010 62.300 0.019 0.000 1.040 172 V CB -0.574 31.222 31.823 -0.044 0.000 0.671 172 V HN 0.354 nan 8.190 nan 0.000 0.455 173 V N -0.353 119.584 119.914 0.038 0.000 2.515 173 V HA -0.215 3.906 4.120 0.000 0.000 0.250 173 V C 2.654 178.794 176.094 0.076 0.000 1.058 173 V CA 2.158 64.480 62.300 0.037 0.000 1.064 173 V CB -0.435 31.392 31.823 0.007 0.000 0.675 173 V HN 0.600 nan 8.190 nan 0.000 0.461 174 S N -0.339 115.414 115.700 0.088 0.000 2.356 174 S HA -0.221 4.250 4.470 0.000 0.000 0.223 174 S C 1.915 176.594 174.600 0.130 0.000 1.032 174 S CA 1.916 60.172 58.200 0.092 0.000 1.005 174 S CB -0.398 62.853 63.200 0.085 0.000 0.867 174 S HN 0.594 nan 8.310 nan 0.000 0.449 175 F N 1.732 121.693 119.950 0.018 0.000 2.186 175 F HA 0.161 4.688 4.527 0.000 0.000 0.299 175 F C 1.704 177.531 175.800 0.044 0.000 1.090 175 F CA 1.184 59.200 58.000 0.027 0.000 1.307 175 F CB -0.231 38.782 39.000 0.022 0.000 1.019 175 F HN 0.189 nan 8.300 nan 0.000 0.489 176 L N -0.228 121.205 121.223 0.351 0.000 2.240 176 L HA -0.088 4.252 4.340 0.000 0.000 0.211 176 L C 2.219 179.175 176.870 0.144 0.000 1.106 176 L CA 1.043 56.045 54.840 0.269 0.000 0.793 176 L CB -0.644 41.528 42.059 0.188 0.000 0.927 176 L HN 0.088 nan 8.230 nan 0.000 0.446 177 E N 0.556 120.810 120.200 0.090 0.000 2.209 177 E HA -0.201 4.149 4.350 0.000 0.000 0.196 177 E C 2.220 178.836 176.600 0.026 0.000 0.993 177 E CA 1.238 57.674 56.400 0.059 0.000 0.819 177 E CB 0.194 29.921 29.700 0.046 0.000 0.745 177 E HN 0.319 nan 8.360 nan 0.000 0.477 178 R N -0.734 119.743 120.500 -0.037 0.000 2.175 178 R HA 0.106 4.447 4.340 0.000 0.000 0.202 178 R C 1.632 177.862 176.300 -0.117 0.000 1.018 178 R CA 0.878 56.920 56.100 -0.097 0.000 1.029 178 R CB 0.269 30.462 30.300 -0.179 0.000 0.959 178 R HN 0.134 nan 8.270 nan 0.000 0.480 179 E N -0.168 119.945 120.200 -0.146 0.000 2.413 179 E HA -0.012 4.338 4.350 0.000 0.000 0.203 179 E C -0.188 176.436 176.600 0.040 0.000 0.957 179 E CA -0.126 56.205 56.400 -0.114 0.000 0.950 179 E CB 0.132 29.684 29.700 -0.246 0.000 0.957 179 E HN 0.137 nan 8.360 nan 0.000 0.497 180 Y N 2.962 123.267 120.300 0.009 0.000 2.620 180 Y HA 0.026 4.576 4.550 0.000 0.000 0.330 180 Y C -0.017 175.904 175.900 0.036 0.000 1.186 180 Y CA 0.515 58.646 58.100 0.051 0.000 1.467 180 Y CB 0.419 38.921 38.460 0.071 0.000 1.262 180 Y HN -0.324 nan 8.280 nan 0.000 0.550 181 K N 5.788 125.771 120.400 -0.695 0.000 2.324 181 K HA 0.229 4.549 4.320 0.000 0.000 0.253 181 K C -0.837 175.266 176.600 -0.829 0.000 0.932 181 K CA -0.889 55.058 56.287 -0.566 0.000 0.799 181 K CB 1.591 33.933 32.500 -0.263 0.000 1.154 181 K HN 0.729 nan 8.250 nan 0.000 0.425 182 E N 2.047 121.996 120.200 -0.419 0.000 2.398 182 E HA -0.016 4.334 4.350 0.000 0.000 0.263 182 E C -0.214 176.323 176.600 -0.105 0.000 1.046 182 E CA -0.006 56.283 56.400 -0.186 0.000 0.908 182 E CB 0.260 29.957 29.700 -0.005 0.000 0.963 182 E HN 0.540 nan 8.360 nan 0.000 0.431 183 N N 0.700 119.400 118.700 0.001 0.000 2.747 183 N HA -0.192 4.548 4.740 0.000 0.000 0.249 183 N C -0.286 175.257 175.510 0.056 0.000 1.107 183 N CA 0.545 53.628 53.050 0.055 0.000 0.707 183 N CB -1.526 36.978 38.487 0.029 0.000 1.054 183 N HN 0.437 nan 8.380 nan 0.000 0.555 184 L N 0.274 121.521 121.223 0.039 0.000 2.479 184 L HA 0.178 4.518 4.340 0.000 0.000 0.270 184 L C -1.505 175.412 176.870 0.078 0.000 1.236 184 L CA -1.019 53.836 54.840 0.025 0.000 0.823 184 L CB -0.243 41.806 42.059 -0.016 0.000 1.098 184 L HN -0.158 nan 8.230 nan 0.000 0.500 185 P HA 0.043 nan 4.420 nan 0.000 0.274 185 P C 0.290 177.462 177.300 -0.212 0.000 1.237 185 P CA -0.338 62.754 63.100 -0.014 0.000 0.793 185 P CB 0.675 32.373 31.700 -0.004 0.000 0.977 186 E N 2.213 122.188 120.200 -0.375 0.000 2.049 186 E HA -0.314 4.036 4.350 0.000 0.000 0.198 186 E C 1.674 178.075 176.600 -0.333 0.000 1.007 186 E CA 1.737 57.672 56.400 -0.775 0.000 0.809 186 E CB -0.139 29.302 29.700 -0.431 0.000 0.749 186 E HN 0.297 nan 8.360 nan 0.000 0.450 187 K N 0.225 120.578 120.400 -0.078 0.000 2.152 187 K HA -0.218 4.102 4.320 0.000 0.000 0.206 187 K C 1.860 178.540 176.600 0.133 0.000 1.048 187 K CA 1.882 58.242 56.287 0.123 0.000 0.933 187 K CB 0.050 32.620 32.500 0.118 0.000 0.721 187 K HN 0.185 nan 8.250 nan 0.000 0.447 188 E N -0.573 119.637 120.200 0.017 0.000 2.122 188 E HA -0.042 4.308 4.350 0.000 0.000 0.190 188 E C 1.931 178.535 176.600 0.007 0.000 0.977 188 E CA 0.624 57.043 56.400 0.031 0.000 0.820 188 E CB 0.008 29.713 29.700 0.008 0.000 0.770 188 E HN 0.413 nan 8.360 nan 0.000 0.462 189 A N 0.984 123.757 122.820 -0.079 0.000 1.883 189 A HA -0.187 4.133 4.320 0.000 0.000 0.217 189 A C 2.458 180.005 177.584 -0.062 0.000 1.186 189 A CA 1.386 53.388 52.037 -0.059 0.000 0.624 189 A CB -0.821 18.086 19.000 -0.156 0.000 0.822 189 A HN 0.130 nan 8.150 nan 0.000 0.444 190 V N -0.364 119.461 119.914 -0.148 0.000 2.407 190 V HA -0.238 3.882 4.120 0.000 0.000 0.248 190 V C 2.726 178.739 176.094 -0.134 0.000 1.055 190 V CA 2.469 64.621 62.300 -0.246 0.000 1.049 190 V CB -1.277 30.244 31.823 -0.504 0.000 0.662 190 V HN 0.624 nan 8.190 nan 0.000 0.455 191 T N 0.491 115.086 114.554 0.068 0.000 2.674 191 T HA -0.173 4.177 4.350 0.000 0.000 0.265 191 T C 1.924 176.677 174.700 0.088 0.000 1.039 191 T CA 1.795 63.994 62.100 0.166 0.000 1.150 191 T CB -0.386 68.606 68.868 0.206 0.000 0.864 191 T HN 0.310 nan 8.240 nan 0.000 0.427 192 L N 1.622 122.900 121.223 0.092 0.000 2.043 192 L HA -0.002 4.338 4.340 0.000 0.000 0.212 192 L C 2.439 179.361 176.870 0.087 0.000 1.075 192 L CA 2.184 57.109 54.840 0.141 0.000 0.752 192 L CB -1.334 40.823 42.059 0.164 0.000 0.891 192 L HN 0.293 nan 8.230 nan 0.000 0.432 193 G N -0.053 108.762 108.800 0.025 0.000 2.433 193 G HA2 -0.234 3.727 3.960 0.000 0.000 0.216 193 G HA3 -0.234 3.727 3.960 0.000 0.000 0.216 193 G C 1.579 176.414 174.900 -0.108 0.000 1.186 193 G CA 0.938 46.014 45.100 -0.040 0.000 0.779 193 G HN 0.395 nan 8.290 nan 0.000 0.543 194 I N 0.898 121.412 120.570 -0.092 0.000 2.264 194 I HA -0.144 4.026 4.170 0.000 0.000 0.248 194 I C 2.681 178.721 176.117 -0.128 0.000 1.111 194 I CA 1.301 62.547 61.300 -0.089 0.000 1.382 194 I CB -0.665 37.325 38.000 -0.018 0.000 1.060 194 I HN 0.232 nan 8.210 nan 0.000 0.418 195 K N 0.816 121.138 120.400 -0.129 0.000 2.026 195 K HA -0.143 4.177 4.320 0.000 0.000 0.208 195 K C 2.247 178.429 176.600 -0.697 0.000 1.048 195 K CA 1.541 57.687 56.287 -0.235 0.000 0.929 195 K CB -0.185 32.309 32.500 -0.009 0.000 0.713 195 K HN 0.279 nan 8.250 nan 0.000 0.439 196 A N 1.555 123.852 122.820 -0.872 0.000 1.892 196 A HA -0.203 4.117 4.320 0.000 0.000 0.218 196 A C 2.137 179.401 177.584 -0.533 0.000 1.188 196 A CA 1.407 52.808 52.037 -1.059 0.000 0.631 196 A CB -0.621 18.128 19.000 -0.418 0.000 0.822 196 A HN 0.205 nan 8.150 nan 0.000 0.447 197 L N -0.395 120.637 121.223 -0.317 0.000 2.017 197 L HA -0.123 4.217 4.340 0.000 0.000 0.208 197 L C 2.355 179.121 176.870 -0.174 0.000 1.073 197 L CA 2.205 56.928 54.840 -0.195 0.000 0.745 197 L CB -0.486 41.490 42.059 -0.139 0.000 0.894 197 L HN 0.349 nan 8.230 nan 0.000 0.432 198 K N -1.069 119.223 120.400 -0.180 0.000 2.063 198 K HA -0.215 4.105 4.320 0.000 0.000 0.208 198 K C 2.280 178.809 176.600 -0.118 0.000 1.048 198 K CA 1.582 57.797 56.287 -0.121 0.000 0.928 198 K CB -0.441 32.004 32.500 -0.091 0.000 0.713 198 K HN 0.444 nan 8.250 nan 0.000 0.442 199 S N 0.919 116.498 115.700 -0.202 0.000 2.413 199 S HA -0.214 4.257 4.470 0.000 0.000 0.237 199 S C 1.904 176.472 174.600 -0.054 0.000 1.044 199 S CA 2.178 60.306 58.200 -0.119 0.000 1.024 199 S CB -0.344 62.729 63.200 -0.212 0.000 0.829 199 S HN 0.413 nan 8.310 nan 0.000 0.475 200 S N 0.138 115.790 115.700 -0.079 0.000 2.528 200 S HA 0.300 4.770 4.470 0.000 0.000 0.219 200 S C 0.593 175.176 174.600 -0.028 0.000 0.985 200 S CA -0.458 57.717 58.200 -0.043 0.000 0.914 200 S CB -0.576 62.591 63.200 -0.055 0.000 0.776 200 S HN 0.502 nan 8.310 nan 0.000 0.526 201 L N 2.620 123.824 121.223 -0.032 0.000 2.453 201 L HA 0.412 4.752 4.340 0.000 0.000 0.261 201 L C 0.590 177.455 176.870 -0.008 0.000 1.179 201 L CA -0.567 54.261 54.840 -0.020 0.000 0.813 201 L CB 0.409 42.455 42.059 -0.023 0.000 1.110 201 L HN 0.340 nan 8.230 nan 0.000 0.466 202 E N 1.851 122.049 120.200 -0.004 0.000 2.191 202 E HA 0.165 4.515 4.350 0.000 0.000 0.278 202 E C -0.621 175.980 176.600 0.002 0.000 0.972 202 E CA -0.825 55.576 56.400 0.002 0.000 0.804 202 E CB 1.663 31.365 29.700 0.003 0.000 1.110 202 E HN 0.505 nan 8.360 nan 0.000 0.394 203 E N 2.320 122.524 120.200 0.006 0.000 3.730 203 E HA -0.183 4.168 4.350 0.000 0.000 0.210 203 E C 0.497 177.100 176.600 0.004 0.000 2.009 203 E CA 1.230 57.634 56.400 0.006 0.000 0.925 203 E CB -1.524 28.180 29.700 0.006 0.000 0.994 203 E HN 1.040 nan 8.360 nan 0.000 0.339 204 G N 3.634 112.437 108.800 0.005 0.000 2.451 204 G HA2 -0.366 3.594 3.960 0.000 0.000 0.296 204 G HA3 -0.366 3.594 3.960 0.000 0.000 0.296 204 G C 0.145 175.046 174.900 0.002 0.000 0.922 204 G CA 0.900 46.003 45.100 0.005 0.000 1.074 204 G HN 0.637 nan 8.290 nan 0.000 0.509 205 E N -0.316 119.883 120.200 -0.001 0.000 2.216 205 E HA 0.407 4.758 4.350 0.000 0.000 0.279 205 E C 0.373 176.970 176.600 -0.005 0.000 0.997 205 E CA -0.834 55.564 56.400 -0.003 0.000 0.817 205 E CB 0.667 30.364 29.700 -0.005 0.000 1.096 205 E HN 0.257 nan 8.360 nan 0.000 0.393 206 E N 2.469 122.667 120.200 -0.004 0.000 2.413 206 E HA 0.061 4.411 4.350 0.000 0.000 0.263 206 E C -1.086 175.510 176.600 -0.008 0.000 1.015 206 E CA -0.033 56.365 56.400 -0.003 0.000 0.916 206 E CB 0.535 30.234 29.700 -0.002 0.000 0.947 206 E HN 0.316 nan 8.360 nan 0.000 0.440 207 L N 4.625 125.844 121.223 -0.007 0.000 2.301 207 L HA 0.326 4.666 4.340 0.000 0.000 0.278 207 L C -0.471 176.397 176.870 -0.004 0.000 1.022 207 L CA -0.196 54.637 54.840 -0.012 0.000 0.854 207 L CB 0.419 42.467 42.059 -0.018 0.000 1.226 207 L HN 0.385 nan 8.230 nan 0.000 0.429 208 K N 2.963 123.360 120.400 -0.005 0.000 2.149 208 K HA 0.445 4.765 4.320 0.000 0.000 0.245 208 K C 0.204 176.805 176.600 0.001 0.000 1.024 208 K CA -0.102 56.185 56.287 0.000 0.000 0.899 208 K CB 0.610 33.110 32.500 -0.001 0.000 1.038 208 K HN 0.740 nan 8.250 nan 0.000 0.496 209 A N 3.538 126.364 122.820 0.010 0.000 2.550 209 A HA 0.046 4.366 4.320 0.000 0.000 0.263 209 A C -1.837 175.746 177.584 -0.003 0.000 1.065 209 A CA -0.643 51.403 52.037 0.015 0.000 0.786 209 A CB -0.887 18.128 19.000 0.025 0.000 0.985 209 A HN 0.343 nan 8.150 nan 0.000 0.518 210 P HA 0.266 nan 4.420 nan 0.000 0.279 210 P C -0.459 176.815 177.300 -0.043 0.000 1.282 210 P CA -0.404 62.672 63.100 -0.040 0.000 0.788 210 P CB 0.671 32.333 31.700 -0.064 0.000 1.139 211 E N -0.184 119.978 120.200 -0.063 0.000 2.231 211 E HA 0.593 4.943 4.350 0.000 0.000 0.277 211 E C -0.427 176.093 176.600 -0.134 0.000 0.999 211 E CA -0.584 55.774 56.400 -0.069 0.000 0.827 211 E CB 1.022 30.685 29.700 -0.062 0.000 1.101 211 E HN 0.330 nan 8.360 nan 0.000 0.393 212 I N 1.376 121.834 120.570 -0.186 0.000 2.619 212 I HA 0.581 4.751 4.170 0.000 0.000 0.292 212 I C -0.872 175.050 176.117 -0.325 0.000 1.100 212 I CA -0.801 60.269 61.300 -0.384 0.000 1.043 212 I CB 2.064 39.590 38.000 -0.792 0.000 1.239 212 I HN 0.547 nan 8.210 nan 0.000 0.420 213 A N 3.907 126.602 122.820 -0.208 0.000 2.449 213 A HA 0.917 5.237 4.320 0.000 0.000 0.302 213 A C -0.716 176.944 177.584 0.127 0.000 1.048 213 A CA -0.498 51.562 52.037 0.039 0.000 0.708 213 A CB 1.932 21.004 19.000 0.120 0.000 1.274 213 A HN 0.717 nan 8.150 nan 0.000 0.410 214 S N 1.015 116.862 115.700 0.245 0.000 2.564 214 S HA 0.842 5.312 4.470 0.000 0.000 0.274 214 S C -0.951 173.608 174.600 -0.068 0.000 1.124 214 S CA -0.545 57.757 58.200 0.170 0.000 0.869 214 S CB 1.418 64.783 63.200 0.275 0.000 1.105 214 S HN 1.485 nan 8.310 nan 0.000 0.472 215 I N 1.887 122.301 120.570 -0.260 0.000 2.722 215 I HA 0.658 4.828 4.170 0.000 0.000 0.295 215 I C -1.083 174.932 176.117 -0.170 0.000 1.161 215 I CA -0.264 60.812 61.300 -0.374 0.000 1.032 215 I CB 2.342 39.788 38.000 -0.924 0.000 1.244 215 I HN 1.086 nan 8.210 nan 0.000 0.421 216 T N 3.429 117.943 114.554 -0.067 0.000 2.908 216 T HA 0.590 4.940 4.350 0.000 0.000 0.290 216 T C -0.282 174.393 174.700 -0.042 0.000 1.034 216 T CA -0.733 61.339 62.100 -0.047 0.000 1.010 216 T CB 1.661 70.580 68.868 0.084 0.000 1.068 216 T HN 0.303 nan 8.240 nan 0.000 0.481 217 V N 2.372 122.251 119.914 -0.059 0.000 2.814 217 V HA 0.347 4.467 4.120 0.000 0.000 0.307 217 V C 1.955 178.045 176.094 -0.007 0.000 1.089 217 V CA 1.636 63.912 62.300 -0.040 0.000 1.212 217 V CB -0.066 31.729 31.823 -0.046 0.000 0.912 217 V HN 1.557 nan 8.190 nan 0.000 0.497 218 G N 3.305 112.101 108.800 -0.007 0.000 2.267 218 G HA2 -0.243 3.717 3.960 0.000 0.000 0.257 218 G HA3 -0.243 3.717 3.960 0.000 0.000 0.257 218 G C 0.212 175.152 174.900 0.066 0.000 0.998 218 G CA 0.366 45.475 45.100 0.014 0.000 0.620 218 G HN 0.654 nan 8.290 nan 0.000 0.529 219 N N -0.101 118.652 118.700 0.088 0.000 2.592 219 N HA 0.638 5.378 4.740 0.000 0.000 0.292 219 N C 0.087 175.722 175.510 0.209 0.000 1.260 219 N CA -0.536 52.589 53.050 0.127 0.000 0.910 219 N CB 0.958 39.490 38.487 0.075 0.000 1.257 219 N HN 0.324 nan 8.380 nan 0.000 0.569 220 K N -0.195 120.285 120.400 0.134 0.000 2.109 220 K HA 0.307 4.628 4.320 0.000 0.000 0.243 220 K C -0.516 176.109 176.600 0.042 0.000 1.006 220 K CA -0.461 55.849 56.287 0.039 0.000 0.917 220 K CB 0.628 33.094 32.500 -0.056 0.000 1.081 220 K HN 0.378 nan 8.250 nan 0.000 0.468 221 Y N 1.468 121.758 120.300 -0.017 0.000 2.480 221 Y HA -0.023 4.528 4.550 0.000 0.000 0.338 221 Y C 0.441 176.366 175.900 0.042 0.000 1.220 221 Y CA 0.499 58.617 58.100 0.030 0.000 1.430 221 Y CB 0.632 39.094 38.460 0.004 0.000 1.311 221 Y HN 0.424 nan 8.280 nan 0.000 0.575 222 R N 3.792 124.469 120.500 0.295 0.000 2.575 222 R HA 0.561 4.901 4.340 0.000 0.000 0.293 222 R C -2.064 174.417 176.300 0.302 0.000 0.983 222 R CA -0.884 55.357 56.100 0.235 0.000 0.887 222 R CB 1.276 31.681 30.300 0.175 0.000 1.184 222 R HN 0.364 nan 8.270 nan 0.000 0.445 223 I N 3.589 124.294 120.570 0.224 0.000 2.315 223 I HA 0.238 4.408 4.170 0.000 0.000 0.291 223 I C -0.192 176.094 176.117 0.282 0.000 1.006 223 I CA -1.264 60.163 61.300 0.212 0.000 1.265 223 I CB 0.173 38.235 38.000 0.103 0.000 1.387 223 I HN 0.554 nan 8.210 nan 0.000 0.475 224 Y N 5.031 125.352 120.300 0.035 0.000 2.511 224 Y HA 0.048 4.598 4.550 0.000 0.000 0.332 224 Y C 1.155 177.070 175.900 0.026 0.000 1.177 224 Y CA -0.680 57.438 58.100 0.030 0.000 1.422 224 Y CB 0.042 38.507 38.460 0.009 0.000 1.271 224 Y HN 0.550 nan 8.280 nan 0.000 0.550 225 D N 2.717 123.208 120.400 0.152 0.000 2.312 225 D HA 0.006 4.646 4.640 0.000 0.000 0.248 225 D C 0.852 177.215 176.300 0.105 0.000 1.086 225 D CA -0.527 53.531 54.000 0.097 0.000 0.948 225 D CB 1.092 41.925 40.800 0.056 0.000 1.162 225 D HN 0.605 nan 8.370 nan 0.000 0.446 226 Q N 0.839 120.685 119.800 0.077 0.000 2.364 226 Q HA -0.196 4.144 4.340 0.000 0.000 0.207 226 Q C 0.890 176.938 176.000 0.080 0.000 0.970 226 Q CA 1.317 57.167 55.803 0.077 0.000 0.888 226 Q CB -0.151 28.617 28.738 0.050 0.000 0.951 226 Q HN 0.632 nan 8.270 nan 0.000 0.469 227 E N 1.055 121.294 120.200 0.065 0.000 2.047 227 E HA -0.182 4.168 4.350 0.000 0.000 0.191 227 E C 1.846 178.490 176.600 0.073 0.000 0.987 227 E CA 1.157 57.589 56.400 0.054 0.000 0.799 227 E CB -0.039 29.679 29.700 0.031 0.000 0.752 227 E HN 0.576 nan 8.360 nan 0.000 0.449 228 E N 0.797 121.048 120.200 0.085 0.000 2.110 228 E HA -0.150 4.200 4.350 0.000 0.000 0.193 228 E C 2.077 178.856 176.600 0.298 0.000 0.988 228 E CA 0.812 57.283 56.400 0.119 0.000 0.804 228 E CB 0.249 29.964 29.700 0.025 0.000 0.745 228 E HN 0.013 nan 8.360 nan 0.000 0.458 229 V N 0.879 120.967 119.914 0.291 0.000 2.515 229 V HA -0.193 3.927 4.120 0.000 0.000 0.250 229 V C 2.294 178.589 176.094 0.335 0.000 1.058 229 V CA 1.723 64.227 62.300 0.340 0.000 1.064 229 V CB -0.381 31.550 31.823 0.181 0.000 0.675 229 V HN 0.159 nan 8.190 nan 0.000 0.461 230 K N 0.646 121.168 120.400 0.203 0.000 2.097 230 K HA -0.143 4.178 4.320 0.000 0.000 0.206 230 K C 1.972 178.642 176.600 0.118 0.000 1.049 230 K CA 1.256 57.622 56.287 0.132 0.000 0.933 230 K CB -0.176 32.367 32.500 0.073 0.000 0.717 230 K HN 0.352 nan 8.250 nan 0.000 0.442 231 K N -0.687 119.761 120.400 0.080 0.000 2.589 231 K HA -0.118 4.202 4.320 0.000 0.000 0.195 231 K C 0.568 177.000 176.600 -0.280 0.000 1.040 231 K CA 0.787 57.004 56.287 -0.117 0.000 0.950 231 K CB 0.001 32.364 32.500 -0.229 0.000 0.781 231 K HN 0.155 nan 8.250 nan 0.000 0.486 232 F N -0.098 119.870 119.950 0.029 0.000 2.704 232 F HA 0.196 4.723 4.527 0.000 0.000 0.304 232 F C 0.764 176.571 175.800 0.010 0.000 1.094 232 F CA -0.427 57.587 58.000 0.023 0.000 1.275 232 F CB 0.171 39.193 39.000 0.035 0.000 1.073 232 F HN -0.178 nan 8.300 nan 0.000 0.586 233 L N 0.000 121.321 121.223 0.163 0.000 2.949 233 L HA 0.000 4.340 4.340 0.000 0.000 0.249 233 L CA 0.000 54.894 54.840 0.090 0.000 0.813 233 L CB 0.000 42.100 42.059 0.069 0.000 0.961 233 L HN 0.000 nan 8.230 nan 0.000 0.502