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 3mme_1_D DATA FIRST_RESID 3 DATA SEQUENCE ALTQPASVSG SPGQTITISc NGTSGGFDSV SWYQQSPGKA PKVMVFDVSH DATA SEQUENCE RPSGISNRFS GSKSGNTASL TISGLHIEDE GDYFcSSLTD RSRIFGGGTK DATA SEQUENCE VTVLGQPKAA PSVTLFPPSS EELQANKATL VcLISDFYPG AVTVAWKADS DATA SEQUENCE SPVKAGVETT TPSKQSNNKY AASSYLSLTP EQWKSHKSYS cQVTHEGSTV DATA SEQUENCE EKTVAPT 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 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.616 177.584 0.054 0.000 1.274 3 A CA 0.000 52.073 52.037 0.060 0.000 0.836 3 A CB 0.000 19.045 19.000 0.075 0.000 0.831 4 L N 1.497 122.754 121.223 0.056 0.000 2.426 4 L HA 0.370 4.709 4.340 -0.001 0.000 0.271 4 L C 0.401 177.308 176.870 0.061 0.000 1.169 4 L CA -0.109 54.757 54.840 0.043 0.000 0.836 4 L CB 1.055 43.121 42.059 0.013 0.000 1.112 4 L HN 0.754 nan 8.230 nan 0.000 0.465 5 T N 3.370 117.957 114.554 0.055 0.000 2.727 5 T HA 0.305 4.654 4.350 -0.001 0.000 0.298 5 T C -0.148 174.595 174.700 0.073 0.000 0.942 5 T CA -0.479 61.657 62.100 0.060 0.000 0.997 5 T CB 0.556 69.453 68.868 0.049 0.000 0.917 5 T HN 0.487 nan 8.240 nan 0.000 0.487 6 Q N 3.207 123.055 119.800 0.081 0.000 2.348 6 Q HA 0.434 4.773 4.340 -0.001 0.000 0.271 6 Q C -2.358 173.680 176.000 0.064 0.000 1.067 6 Q CA -2.446 53.414 55.803 0.095 0.000 0.839 6 Q CB 1.470 30.279 28.738 0.117 0.000 1.354 6 Q HN 0.392 nan 8.270 nan 0.000 0.447 7 P HA -0.029 nan 4.420 nan 0.000 0.269 7 P C -0.360 176.947 177.300 0.011 0.000 1.209 7 P CA 0.230 63.343 63.100 0.021 0.000 0.776 7 P CB 0.801 32.506 31.700 0.008 0.000 0.876 8 A N 2.041 124.858 122.820 -0.005 0.000 1.930 8 A HA 0.013 4.333 4.320 -0.001 0.000 0.217 8 A C 1.137 178.703 177.584 -0.031 0.000 1.175 8 A CA 1.600 53.629 52.037 -0.012 0.000 0.627 8 A CB -0.405 18.584 19.000 -0.020 0.000 0.815 8 A HN 0.630 nan 8.150 nan 0.000 0.443 9 S N -1.630 114.042 115.700 -0.046 0.000 2.543 9 S HA 0.487 4.957 4.470 -0.001 0.000 0.273 9 S C -1.158 173.399 174.600 -0.071 0.000 1.152 9 S CA 0.020 58.182 58.200 -0.065 0.000 0.910 9 S CB 1.398 64.543 63.200 -0.092 0.000 1.105 9 S HN 1.394 nan 8.310 nan 0.000 0.465 10 V N 1.941 121.812 119.914 -0.072 0.000 2.656 10 V HA 0.991 5.111 4.120 -0.001 0.000 0.307 10 V C -0.615 175.431 176.094 -0.079 0.000 1.051 10 V CA -0.267 61.986 62.300 -0.078 0.000 0.893 10 V CB 1.683 33.455 31.823 -0.085 0.000 0.999 10 V HN 0.807 nan 8.190 nan 0.000 0.426 11 S N 2.457 118.115 115.700 -0.069 0.000 2.570 11 S HA 1.019 5.488 4.470 -0.001 0.000 0.286 11 S C 0.022 174.603 174.600 -0.030 0.000 1.099 11 S CA -0.128 58.044 58.200 -0.047 0.000 0.913 11 S CB 1.816 64.991 63.200 -0.042 0.000 1.085 11 S HN 1.658 nan 8.310 nan 0.000 0.480 12 G N 0.456 109.250 108.800 -0.010 0.000 2.623 12 G HA2 0.583 4.542 3.960 -0.001 0.000 0.290 12 G HA3 0.583 4.542 3.960 -0.001 0.000 0.290 12 G C -1.376 173.533 174.900 0.016 0.000 1.437 12 G CA -0.581 44.513 45.100 -0.010 0.000 0.798 12 G HN 0.607 nan 8.290 nan 0.000 0.488 13 S N 0.776 116.482 115.700 0.011 0.000 2.646 13 S HA 0.633 5.102 4.470 -0.001 0.000 0.276 13 S C -2.508 172.104 174.600 0.019 0.000 1.222 13 S CA -0.899 57.316 58.200 0.025 0.000 1.014 13 S CB 1.672 64.885 63.200 0.021 0.000 0.991 13 S HN 0.398 nan 8.310 nan 0.000 0.533 14 P HA 0.159 nan 4.420 nan 0.000 0.262 14 P C 0.973 178.299 177.300 0.043 0.000 1.182 14 P CA 1.157 64.291 63.100 0.056 0.000 0.761 14 P CB 0.099 31.835 31.700 0.059 0.000 0.795 15 G N 1.739 110.571 108.800 0.053 0.000 2.268 15 G HA2 -0.292 3.668 3.960 -0.001 0.000 0.240 15 G HA3 -0.292 3.668 3.960 -0.001 0.000 0.240 15 G C 0.385 175.272 174.900 -0.022 0.000 1.010 15 G CA 0.049 45.166 45.100 0.028 0.000 0.618 15 G HN 0.645 nan 8.290 nan 0.000 0.516 16 Q N 1.133 120.915 119.800 -0.030 0.000 2.454 16 Q HA 0.530 4.869 4.340 -0.001 0.000 0.247 16 Q C -0.090 175.856 176.000 -0.089 0.000 1.028 16 Q CA 0.608 56.381 55.803 -0.050 0.000 0.910 16 Q CB 0.422 29.137 28.738 -0.038 0.000 1.276 16 Q HN 0.294 nan 8.270 nan 0.000 0.489 17 T N 3.239 117.736 114.554 -0.095 0.000 2.867 17 T HA 0.606 4.956 4.350 -0.001 0.000 0.282 17 T C -0.421 174.200 174.700 -0.131 0.000 1.000 17 T CA -0.431 61.591 62.100 -0.130 0.000 1.042 17 T CB 0.581 69.378 68.868 -0.119 0.000 0.973 17 T HN 0.459 nan 8.240 nan 0.000 0.465 18 I N 1.304 121.772 120.570 -0.171 0.000 2.865 18 I HA 0.464 4.633 4.170 -0.001 0.000 0.302 18 I C -0.642 175.356 176.117 -0.198 0.000 1.140 18 I CA -0.690 60.509 61.300 -0.168 0.000 1.021 18 I CB 2.757 40.653 38.000 -0.173 0.000 1.233 18 I HN 0.560 nan 8.210 nan 0.000 0.427 19 T N 5.657 120.109 114.554 -0.170 0.000 2.921 19 T HA 0.594 4.943 4.350 -0.001 0.000 0.297 19 T C -0.627 173.979 174.700 -0.158 0.000 1.013 19 T CA -0.352 61.639 62.100 -0.181 0.000 0.990 19 T CB 1.520 70.307 68.868 -0.135 0.000 1.023 19 T HN 0.220 nan 8.240 nan 0.000 0.447 20 I N 2.993 123.444 120.570 -0.198 0.000 2.362 20 I HA 0.388 4.557 4.170 -0.001 0.000 0.289 20 I C 0.798 176.929 176.117 0.024 0.000 0.994 20 I CA -0.758 60.484 61.300 -0.096 0.000 1.158 20 I CB 1.620 39.556 38.000 -0.108 0.000 1.315 20 I HN 0.658 nan 8.210 nan 0.000 0.451 21 S N 4.743 120.494 115.700 0.085 0.000 2.601 21 S HA 0.431 4.901 4.470 -0.001 0.000 0.271 21 S C -0.405 174.342 174.600 0.245 0.000 1.305 21 S CA -0.596 57.688 58.200 0.140 0.000 1.022 21 S CB 1.677 64.922 63.200 0.075 0.000 0.940 21 S HN 0.771 nan 8.310 nan 0.000 0.525 22 c N 3.877 122.624 118.600 0.245 0.000 2.949 22 c HA 0.488 5.057 4.570 -0.001 0.000 0.306 22 c C -1.054 173.102 174.090 0.109 0.000 1.045 22 c CA -0.821 55.619 56.329 0.185 0.000 1.414 22 c CB -1.099 41.515 42.510 0.174 0.000 1.854 22 c HN 0.914 nan 8.230 nan 0.000 0.487 23 N N 2.976 121.723 118.700 0.079 0.000 2.434 23 N HA 0.604 5.343 4.740 -0.001 0.000 0.272 23 N C 0.359 175.896 175.510 0.044 0.000 1.040 23 N CA 0.301 53.385 53.050 0.058 0.000 0.956 23 N CB 2.051 40.567 38.487 0.049 0.000 1.108 23 N HN 0.898 nan 8.380 nan 0.000 0.481 24 G N -0.185 108.639 108.800 0.040 0.000 3.247 24 G HA2 0.622 4.581 3.960 -0.001 0.000 0.226 24 G HA3 0.622 4.581 3.960 -0.001 0.000 0.226 24 G C -0.550 174.369 174.900 0.031 0.000 1.220 24 G CA -0.325 44.795 45.100 0.033 0.000 0.875 24 G HN 0.515 nan 8.290 nan 0.000 0.606 25 T N -2.449 112.124 114.554 0.031 0.000 2.773 25 T HA 0.579 4.929 4.350 -0.001 0.000 0.278 25 T C 0.200 174.914 174.700 0.023 0.000 1.011 25 T CA 0.260 62.375 62.100 0.025 0.000 1.014 25 T CB 1.159 70.042 68.868 0.024 0.000 1.293 25 T HN 1.184 nan 8.240 nan 0.000 0.554 26 S N 0.144 115.849 115.700 0.009 0.000 2.498 26 S HA 0.472 4.941 4.470 -0.001 0.000 0.314 26 S C 1.651 176.243 174.600 -0.014 0.000 1.141 26 S CA -0.158 58.034 58.200 -0.013 0.000 1.087 26 S CB -0.585 62.599 63.200 -0.025 0.000 1.178 26 S HN 2.108 nan 8.310 nan 0.000 0.533 27 G N 3.409 112.234 108.800 0.042 0.000 2.366 27 G HA2 -0.339 3.620 3.960 -0.001 0.000 0.263 27 G HA3 -0.339 3.620 3.960 -0.001 0.000 0.263 27 G C 0.972 175.834 174.900 -0.065 0.000 0.986 27 G CA 0.501 45.602 45.100 0.001 0.000 0.632 27 G HN 1.238 nan 8.290 nan 0.000 0.555 28 G N -0.999 107.738 108.800 -0.106 0.000 2.539 28 G HA2 0.451 4.411 3.960 -0.001 0.000 0.215 28 G HA3 0.451 4.411 3.960 -0.001 0.000 0.215 28 G C 0.411 174.857 174.900 -0.757 0.000 1.141 28 G CA 0.727 45.572 45.100 -0.425 0.000 0.806 28 G HN 0.511 nan 8.290 nan 0.000 0.533 29 F N -1.010 118.946 119.950 0.010 0.000 2.650 29 F HA 0.457 4.984 4.527 0.001 0.000 0.320 29 F C -1.020 174.796 175.800 0.026 0.000 1.091 29 F CA -1.297 56.712 58.000 0.015 0.000 0.962 29 F CB 1.703 40.707 39.000 0.008 0.000 1.363 29 F HN -0.209 nan 8.300 nan 0.000 0.482 30 D N -0.113 120.435 120.400 0.246 0.000 3.123 30 D HA 0.280 4.919 4.640 -0.001 0.000 0.305 30 D C -0.551 175.849 176.300 0.167 0.000 1.373 30 D CA 0.086 54.187 54.000 0.168 0.000 0.889 30 D CB 0.531 41.410 40.800 0.131 0.000 1.070 30 D HN 0.295 nan 8.370 nan 0.000 0.494 31 S N 0.138 115.935 115.700 0.161 0.000 2.558 31 S HA 0.205 4.675 4.470 -0.001 0.000 0.238 31 S C 0.038 174.680 174.600 0.070 0.000 1.183 31 S CA -0.483 57.779 58.200 0.103 0.000 1.185 31 S CB 0.675 63.889 63.200 0.023 0.000 1.003 31 S HN 0.044 nan 8.310 nan 0.000 0.478 32 V N 2.951 122.922 119.914 0.094 0.000 2.509 32 V HA 0.665 4.785 4.120 -0.001 0.000 0.284 32 V C 0.363 176.495 176.094 0.064 0.000 1.047 32 V CA -0.373 61.950 62.300 0.038 0.000 0.952 32 V CB 1.523 33.381 31.823 0.059 0.000 0.988 32 V HN 0.636 nan 8.190 nan 0.000 0.469 33 S N 2.658 118.322 115.700 -0.059 0.000 2.599 33 S HA 0.805 5.275 4.470 -0.001 0.000 0.287 33 S C -1.640 172.755 174.600 -0.341 0.000 1.105 33 S CA -0.877 57.279 58.200 -0.072 0.000 0.899 33 S CB 1.668 64.831 63.200 -0.061 0.000 1.100 33 S HN 0.532 nan 8.310 nan 0.000 0.482 34 W N 0.208 121.310 121.300 -0.329 0.000 2.819 34 W HA 0.674 5.333 4.660 -0.002 0.000 0.337 34 W C -1.612 174.656 176.519 -0.419 0.000 1.077 34 W CA -0.573 56.668 57.345 -0.173 0.000 1.226 34 W CB 1.420 30.897 29.460 0.028 0.000 1.419 34 W HN 0.673 nan 8.180 nan 0.000 0.502 35 Y N 1.384 121.950 120.300 0.444 0.000 2.373 35 Y HA 0.269 4.818 4.550 -0.001 0.000 0.336 35 Y C -0.049 175.936 175.900 0.142 0.000 0.979 35 Y CA -1.293 56.974 58.100 0.278 0.000 1.080 35 Y CB 1.931 40.557 38.460 0.277 0.000 1.190 35 Y HN 0.299 nan 8.280 nan 0.000 0.446 36 Q N 3.952 123.774 119.800 0.036 0.000 2.303 36 Q HA 0.274 4.613 4.340 -0.001 0.000 0.257 36 Q C -1.104 174.816 176.000 -0.134 0.000 0.941 36 Q CA -0.644 54.924 55.803 -0.393 0.000 0.931 36 Q CB 1.308 29.752 28.738 -0.491 0.000 1.215 36 Q HN 0.805 nan 8.270 nan 0.000 0.437 37 Q N 3.091 122.823 119.800 -0.112 0.000 2.413 37 Q HA 0.306 4.645 4.340 -0.001 0.000 0.258 37 Q C -1.227 174.768 176.000 -0.007 0.000 1.037 37 Q CA -0.373 55.441 55.803 0.019 0.000 0.764 37 Q CB 1.339 30.179 28.738 0.169 0.000 1.217 37 Q HN 0.691 nan 8.270 nan 0.000 0.490 38 S N 4.715 120.412 115.700 -0.006 0.000 2.576 38 S HA 0.293 4.762 4.470 -0.001 0.000 0.276 38 S C -2.309 172.315 174.600 0.040 0.000 1.339 38 S CA -0.908 57.305 58.200 0.022 0.000 1.039 38 S CB 0.492 63.709 63.200 0.029 0.000 0.902 38 S HN 0.587 nan 8.310 nan 0.000 0.516 39 P HA 0.024 nan 4.420 nan 0.000 0.261 39 P C 0.695 178.022 177.300 0.045 0.000 1.173 39 P CA 0.851 63.986 63.100 0.058 0.000 0.760 39 P CB -0.231 31.509 31.700 0.068 0.000 0.783 40 G N 2.026 110.851 108.800 0.041 0.000 2.356 40 G HA2 -0.275 3.685 3.960 -0.001 0.000 0.296 40 G HA3 -0.275 3.685 3.960 -0.001 0.000 0.296 40 G C -0.061 174.852 174.900 0.022 0.000 1.022 40 G CA 0.413 45.530 45.100 0.029 0.000 0.961 40 G HN 0.625 nan 8.290 nan 0.000 0.510 41 K N -1.181 119.231 120.400 0.020 0.000 2.469 41 K HA 0.795 5.115 4.320 -0.001 0.000 0.268 41 K C -0.001 176.602 176.600 0.004 0.000 1.027 41 K CA -0.505 55.789 56.287 0.013 0.000 0.893 41 K CB 1.645 34.157 32.500 0.019 0.000 1.460 41 K HN 0.549 nan 8.250 nan 0.000 0.449 42 A N 1.586 124.405 122.820 -0.001 0.000 2.304 42 A HA 0.564 4.883 4.320 -0.001 0.000 0.301 42 A C -2.366 175.218 177.584 0.000 0.000 1.132 42 A CA -1.310 50.718 52.037 -0.014 0.000 0.819 42 A CB -0.232 18.756 19.000 -0.019 0.000 1.094 42 A HN 0.352 nan 8.150 nan 0.000 0.492 43 P HA 0.208 nan 4.420 nan 0.000 0.272 43 P C -0.623 176.726 177.300 0.082 0.000 1.243 43 P CA 0.015 63.140 63.100 0.042 0.000 0.803 43 P CB 0.337 32.032 31.700 -0.009 0.000 0.974 44 K N 0.124 120.618 120.400 0.157 0.000 2.588 44 K HA 0.305 4.625 4.320 -0.001 0.000 0.250 44 K C -1.403 175.324 176.600 0.211 0.000 0.972 44 K CA -0.679 55.696 56.287 0.146 0.000 0.821 44 K CB 1.272 33.799 32.500 0.044 0.000 1.249 44 K HN 0.100 nan 8.250 nan 0.000 0.442 45 V N 5.422 125.488 119.914 0.253 0.000 2.599 45 V HA -0.010 4.110 4.120 -0.001 0.000 0.300 45 V C 1.091 177.191 176.094 0.010 0.000 1.034 45 V CA 0.116 62.474 62.300 0.097 0.000 1.115 45 V CB 0.688 32.602 31.823 0.150 0.000 0.934 45 V HN 0.852 nan 8.190 nan 0.000 0.485 46 M N 4.001 123.572 119.600 -0.048 0.000 2.564 46 M HA 0.325 4.805 4.480 -0.001 0.000 0.254 46 M C -0.025 176.262 176.300 -0.022 0.000 1.299 46 M CA 0.741 55.980 55.300 -0.101 0.000 1.143 46 M CB 0.746 33.227 32.600 -0.199 0.000 1.427 46 M HN 0.470 nan 8.290 nan 0.000 0.538 47 V N 1.116 121.060 119.914 0.050 0.000 3.012 47 V HA 0.615 4.734 4.120 -0.001 0.000 0.307 47 V C -1.281 174.901 176.094 0.148 0.000 1.166 47 V CA -0.945 61.394 62.300 0.065 0.000 0.974 47 V CB 2.766 34.662 31.823 0.122 0.000 1.040 47 V HN 0.318 nan 8.190 nan 0.000 0.428 48 F N -0.212 119.793 119.950 0.092 0.000 2.662 48 F HA 0.775 5.302 4.527 -0.001 0.000 0.312 48 F C -0.105 175.776 175.800 0.136 0.000 1.113 48 F CA -1.168 56.875 58.000 0.072 0.000 0.951 48 F CB 1.319 40.336 39.000 0.028 0.000 1.344 48 F HN 0.469 nan 8.300 nan 0.000 0.462 49 D N 1.330 121.947 120.400 0.361 0.000 2.751 49 D HA -0.151 4.489 4.640 -0.001 0.000 0.233 49 D C 0.950 177.370 176.300 0.200 0.000 1.149 49 D CA 1.295 55.453 54.000 0.263 0.000 0.682 49 D CB -1.045 39.925 40.800 0.283 0.000 1.068 49 D HN 0.963 nan 8.370 nan 0.000 0.429 50 V N -2.305 117.712 119.914 0.172 0.000 0.500 50 V HA -0.435 3.684 4.120 -0.001 0.000 0.092 50 V C 1.762 177.909 176.094 0.088 0.000 2.319 50 V CA 2.928 65.323 62.300 0.158 0.000 3.608 50 V CB -1.598 30.303 31.823 0.130 0.000 0.893 50 V HN 0.634 nan 8.190 nan 0.000 0.936 51 S N -1.577 114.121 115.700 -0.003 0.000 2.733 51 S HA 0.325 4.795 4.470 -0.001 0.000 0.247 51 S C 0.081 174.500 174.600 -0.302 0.000 1.043 51 S CA 0.172 58.287 58.200 -0.142 0.000 1.066 51 S CB 0.187 63.279 63.200 -0.179 0.000 1.045 51 S HN 0.812 nan 8.310 nan 0.000 0.586 52 H N 1.962 120.827 119.070 -0.343 0.000 2.525 52 H HA 0.601 5.156 4.556 -0.001 0.000 0.339 52 H C 0.071 175.014 175.328 -0.641 0.000 1.109 52 H CA -0.133 55.583 56.048 -0.552 0.000 1.352 52 H CB 0.695 29.947 29.762 -0.850 0.000 1.461 52 H HN 0.152 nan 8.280 nan 0.000 0.533 53 R N 3.467 123.812 120.500 -0.259 0.000 2.387 53 R HA 0.305 4.645 4.340 -0.001 0.000 0.314 53 R C -2.468 173.858 176.300 0.043 0.000 0.958 53 R CA -1.998 54.036 56.100 -0.109 0.000 0.846 53 R CB 1.109 31.390 30.300 -0.032 0.000 1.147 53 R HN 0.502 nan 8.270 nan 0.000 0.447 54 P HA -0.069 nan 4.420 nan 0.000 0.267 54 P C -0.327 177.065 177.300 0.153 0.000 1.200 54 P CA -0.078 63.199 63.100 0.295 0.000 0.772 54 P CB 0.656 32.506 31.700 0.250 0.000 0.855 55 S N 1.831 117.615 115.700 0.139 0.000 2.544 55 S HA 0.314 4.783 4.470 -0.001 0.000 0.290 55 S C 1.153 175.795 174.600 0.071 0.000 1.276 55 S CA 0.868 59.123 58.200 0.092 0.000 1.075 55 S CB -1.413 61.834 63.200 0.079 0.000 0.849 55 S HN 0.912 nan 8.310 nan 0.000 0.494 56 G N 4.261 113.098 108.800 0.061 0.000 2.165 56 G HA2 -0.168 3.792 3.960 -0.001 0.000 0.226 56 G HA3 -0.168 3.792 3.960 -0.001 0.000 0.226 56 G C -0.176 174.754 174.900 0.050 0.000 1.035 56 G CA 0.008 45.140 45.100 0.053 0.000 0.744 56 G HN 0.740 nan 8.290 nan 0.000 0.501 57 I N 0.979 121.580 120.570 0.051 0.000 2.436 57 I HA 0.370 4.539 4.170 -0.001 0.000 0.289 57 I C 0.979 177.148 176.117 0.087 0.000 1.010 57 I CA -0.853 60.470 61.300 0.037 0.000 1.098 57 I CB 1.862 39.857 38.000 -0.009 0.000 1.266 57 I HN 0.188 nan 8.210 nan 0.000 0.434 58 S N 4.156 119.945 115.700 0.148 0.000 2.599 58 S HA -0.085 4.384 4.470 -0.001 0.000 0.303 58 S C 1.242 175.966 174.600 0.207 0.000 1.267 58 S CA -0.006 58.322 58.200 0.213 0.000 1.055 58 S CB 0.219 63.614 63.200 0.324 0.000 0.790 58 S HN 0.612 nan 8.310 nan 0.000 0.500 59 N N 4.181 122.946 118.700 0.108 0.000 2.364 59 N HA -0.063 4.676 4.740 -0.001 0.000 0.183 59 N C 1.468 176.988 175.510 0.017 0.000 1.022 59 N CA 0.906 53.989 53.050 0.055 0.000 0.883 59 N CB -0.227 38.273 38.487 0.022 0.000 0.965 59 N HN 0.597 nan 8.380 nan 0.000 0.438 60 R N -0.348 120.142 120.500 -0.017 0.000 2.241 60 R HA -0.007 4.332 4.340 -0.001 0.000 0.224 60 R C -0.179 175.905 176.300 -0.360 0.000 1.101 60 R CA 0.479 56.444 56.100 -0.225 0.000 0.995 60 R CB -0.303 29.767 30.300 -0.384 0.000 0.870 60 R HN 0.169 nan 8.270 nan 0.000 0.463 61 F N 0.408 120.296 119.950 -0.103 0.000 2.410 61 F HA 0.237 4.764 4.527 -0.001 0.000 0.349 61 F C 0.537 176.253 175.800 -0.141 0.000 1.117 61 F CA -0.366 57.558 58.000 -0.127 0.000 1.104 61 F CB 1.620 40.571 39.000 -0.081 0.000 1.122 61 F HN -0.228 nan 8.300 nan 0.000 0.483 62 S N 2.224 117.891 115.700 -0.055 0.000 2.549 62 S HA 0.897 5.367 4.470 -0.001 0.000 0.280 62 S C -0.594 173.911 174.600 -0.158 0.000 1.109 62 S CA -0.484 57.656 58.200 -0.100 0.000 0.905 62 S CB 1.648 64.778 63.200 -0.117 0.000 1.081 62 S HN 0.907 nan 8.310 nan 0.000 0.477 63 G N 1.328 110.049 108.800 -0.132 0.000 2.524 63 G HA2 0.706 4.665 3.960 -0.001 0.000 0.310 63 G HA3 0.706 4.665 3.960 -0.001 0.000 0.310 63 G C -0.784 174.082 174.900 -0.056 0.000 1.279 63 G CA -0.380 44.647 45.100 -0.121 0.000 0.974 63 G HN 1.314 nan 8.290 nan 0.000 0.484 64 S N 0.210 115.903 115.700 -0.011 0.000 2.720 64 S HA 0.869 5.339 4.470 -0.001 0.000 0.287 64 S C -1.196 173.448 174.600 0.072 0.000 1.168 64 S CA -0.935 57.273 58.200 0.013 0.000 0.832 64 S CB 2.721 65.911 63.200 -0.017 0.000 1.166 64 S HN 0.754 nan 8.310 nan 0.000 0.493 65 K N -0.056 120.378 120.400 0.057 0.000 2.557 65 K HA 0.560 4.879 4.320 -0.001 0.000 0.261 65 K C -2.077 174.551 176.600 0.046 0.000 0.932 65 K CA -0.249 56.082 56.287 0.073 0.000 0.829 65 K CB 2.113 34.667 32.500 0.089 0.000 1.358 65 K HN 0.842 nan 8.250 nan 0.000 0.430 66 S N 1.921 117.648 115.700 0.046 0.000 2.689 66 S HA 0.566 5.035 4.470 -0.001 0.000 0.274 66 S C 0.200 174.817 174.600 0.028 0.000 1.176 66 S CA 0.741 58.958 58.200 0.029 0.000 1.014 66 S CB 0.629 63.842 63.200 0.021 0.000 1.071 66 S HN 1.130 nan 8.310 nan 0.000 0.478 67 G N 5.404 114.216 108.800 0.020 0.000 2.602 67 G HA2 -0.323 3.636 3.960 -0.001 0.000 0.310 67 G HA3 -0.323 3.636 3.960 -0.001 0.000 0.310 67 G C 0.439 175.351 174.900 0.021 0.000 1.183 67 G CA 0.657 45.766 45.100 0.015 0.000 0.979 67 G HN 0.718 nan 8.290 nan 0.000 0.545 68 N N 1.808 120.522 118.700 0.024 0.000 2.236 68 N HA 0.225 4.964 4.740 -0.001 0.000 0.196 68 N C 0.649 176.186 175.510 0.044 0.000 1.114 68 N CA 1.310 54.378 53.050 0.030 0.000 0.859 68 N CB 0.660 39.161 38.487 0.023 0.000 0.982 68 N HN 1.018 nan 8.380 nan 0.000 0.493 69 T N -1.831 112.753 114.554 0.051 0.000 2.812 69 T HA 0.827 5.177 4.350 -0.001 0.000 0.282 69 T C -0.286 174.471 174.700 0.094 0.000 0.990 69 T CA -0.829 61.313 62.100 0.069 0.000 0.960 69 T CB 2.413 71.316 68.868 0.058 0.000 0.948 69 T HN 0.044 nan 8.240 nan 0.000 0.438 70 A N 2.808 125.714 122.820 0.143 0.000 2.309 70 A HA 0.997 5.317 4.320 -0.001 0.000 0.317 70 A C 0.040 177.793 177.584 0.282 0.000 1.134 70 A CA -0.821 51.342 52.037 0.209 0.000 0.866 70 A CB 1.298 20.457 19.000 0.265 0.000 1.329 70 A HN 1.733 nan 8.150 nan 0.000 0.477 71 S N -0.716 115.138 115.700 0.257 0.000 2.533 71 S HA 0.585 5.055 4.470 -0.001 0.000 0.271 71 S C -1.429 173.031 174.600 -0.234 0.000 1.143 71 S CA -0.548 57.704 58.200 0.086 0.000 0.891 71 S CB 1.128 64.328 63.200 0.000 0.000 1.105 71 S HN 1.366 nan 8.310 nan 0.000 0.468 72 L N 1.944 122.755 121.223 -0.687 0.000 2.296 72 L HA 0.728 5.068 4.340 -0.001 0.000 0.286 72 L C -0.609 175.951 176.870 -0.516 0.000 1.023 72 L CA 0.290 54.574 54.840 -0.927 0.000 0.812 72 L CB 1.608 42.628 42.059 -1.732 0.000 1.223 72 L HN 0.908 nan 8.230 nan 0.000 0.421 73 T N 6.836 121.168 114.554 -0.370 0.000 2.772 73 T HA 0.537 4.886 4.350 -0.001 0.000 0.288 73 T C -0.043 174.462 174.700 -0.326 0.000 0.994 73 T CA -0.057 61.867 62.100 -0.293 0.000 0.951 73 T CB 0.283 69.024 68.868 -0.213 0.000 0.933 73 T HN 0.404 nan 8.240 nan 0.000 0.447 74 I N 4.047 124.387 120.570 -0.384 0.000 2.307 74 I HA 0.236 4.405 4.170 -0.001 0.000 0.287 74 I C 0.705 176.576 176.117 -0.410 0.000 1.054 74 I CA -0.636 60.344 61.300 -0.533 0.000 1.218 74 I CB 0.752 38.384 38.000 -0.613 0.000 1.398 74 I HN 0.566 nan 8.210 nan 0.000 0.475 75 S N 4.118 119.594 115.700 -0.374 0.000 2.489 75 S HA 0.590 5.060 4.470 -0.001 0.000 0.277 75 S C 0.699 175.128 174.600 -0.286 0.000 1.230 75 S CA -0.203 57.838 58.200 -0.265 0.000 1.053 75 S CB 1.388 64.471 63.200 -0.195 0.000 0.955 75 S HN 1.085 nan 8.310 nan 0.000 0.488 76 G N 2.851 111.526 108.800 -0.207 0.000 2.462 76 G HA2 -0.192 3.767 3.960 -0.001 0.000 0.283 76 G HA3 -0.192 3.767 3.960 -0.001 0.000 0.283 76 G C -0.330 174.397 174.900 -0.289 0.000 1.043 76 G CA -0.511 44.491 45.100 -0.163 0.000 1.300 76 G HN 0.868 nan 8.290 nan 0.000 0.518 77 L N 2.528 123.638 121.223 -0.188 0.000 2.513 77 L HA 0.266 4.606 4.340 -0.001 0.000 0.272 77 L C 0.889 177.779 176.870 0.033 0.000 1.187 77 L CA -0.326 54.409 54.840 -0.174 0.000 0.895 77 L CB 0.349 42.352 42.059 -0.093 0.000 1.147 77 L HN 0.471 nan 8.230 nan 0.000 0.483 78 H N 3.465 122.522 119.070 -0.022 0.000 2.595 78 H HA 0.254 4.809 4.556 -0.001 0.000 0.346 78 H C 0.988 176.345 175.328 0.048 0.000 1.181 78 H CA -1.052 55.007 56.048 0.018 0.000 1.242 78 H CB 1.139 30.921 29.762 0.034 0.000 1.652 78 H HN 0.525 nan 8.280 nan 0.000 0.548 79 I N -0.990 119.695 120.570 0.191 0.000 2.454 79 I HA -0.173 3.996 4.170 -0.001 0.000 0.254 79 I C 1.475 177.686 176.117 0.157 0.000 1.156 79 I CA 1.261 62.647 61.300 0.143 0.000 1.433 79 I CB -0.323 37.741 38.000 0.107 0.000 1.082 79 I HN 0.473 nan 8.210 nan 0.000 0.432 80 E N 1.285 121.597 120.200 0.186 0.000 2.472 80 E HA -0.178 4.171 4.350 -0.001 0.000 0.200 80 E C 0.647 177.379 176.600 0.220 0.000 1.046 80 E CA 0.877 57.387 56.400 0.183 0.000 0.871 80 E CB -0.466 29.347 29.700 0.189 0.000 0.806 80 E HN 0.604 nan 8.360 nan 0.000 0.533 81 D N 1.344 121.887 120.400 0.237 0.000 2.333 81 D HA -0.012 4.628 4.640 -0.001 0.000 0.208 81 D C 0.470 176.972 176.300 0.337 0.000 0.984 81 D CA 0.213 54.409 54.000 0.327 0.000 0.873 81 D CB -0.004 40.919 40.800 0.206 0.000 0.935 81 D HN 0.308 nan 8.370 nan 0.000 0.521 82 E N 0.045 120.381 120.200 0.226 0.000 2.437 82 E HA 0.288 4.638 4.350 -0.001 0.000 0.263 82 E C 0.684 177.411 176.600 0.211 0.000 1.030 82 E CA 0.427 56.949 56.400 0.203 0.000 0.934 82 E CB 0.416 30.207 29.700 0.152 0.000 0.943 82 E HN 0.203 nan 8.360 nan 0.000 0.444 83 G N 2.965 111.885 108.800 0.199 0.000 2.260 83 G HA2 -0.051 3.908 3.960 -0.001 0.000 0.250 83 G HA3 -0.051 3.908 3.960 -0.001 0.000 0.250 83 G C -1.613 173.363 174.900 0.126 0.000 1.340 83 G CA -0.595 44.578 45.100 0.122 0.000 1.056 83 G HN 0.544 nan 8.290 nan 0.000 0.471 84 D N -0.072 120.326 120.400 -0.003 0.000 2.248 84 D HA 0.686 5.326 4.640 -0.001 0.000 0.246 84 D C -1.242 174.911 176.300 -0.245 0.000 1.027 84 D CA 0.092 54.046 54.000 -0.078 0.000 0.853 84 D CB 1.479 42.209 40.800 -0.117 0.000 1.243 84 D HN 0.320 nan 8.370 nan 0.000 0.462 85 Y N 0.873 121.009 120.300 -0.273 0.000 2.361 85 Y HA 0.465 5.015 4.550 -0.001 0.000 0.337 85 Y C -0.665 175.114 175.900 -0.201 0.000 0.965 85 Y CA -0.866 57.206 58.100 -0.047 0.000 1.091 85 Y CB 1.138 39.699 38.460 0.168 0.000 1.182 85 Y HN 0.177 nan 8.280 nan 0.000 0.450 86 F N 2.558 122.758 119.950 0.417 0.000 2.467 86 F HA 0.537 5.063 4.527 -0.001 0.000 0.336 86 F C 0.109 176.023 175.800 0.189 0.000 1.123 86 F CA -1.257 56.929 58.000 0.310 0.000 0.964 86 F CB 1.067 40.237 39.000 0.285 0.000 1.136 86 F HN 0.534 nan 8.300 nan 0.000 0.447 87 c N 1.522 120.085 118.600 -0.063 0.000 2.401 87 c HA 0.907 5.477 4.570 -0.001 0.000 0.365 87 c C 0.040 174.007 174.090 -0.204 0.000 1.250 87 c CA -0.696 55.234 56.329 -0.665 0.000 2.131 87 c CB 0.295 42.040 42.510 -1.275 0.000 2.445 87 c HN 0.930 nan 8.230 nan 0.000 0.550 88 S N 1.998 117.532 115.700 -0.277 0.000 2.540 88 S HA 0.747 5.217 4.470 -0.001 0.000 0.275 88 S C -0.913 173.521 174.600 -0.277 0.000 1.123 88 S CA -0.201 57.772 58.200 -0.378 0.000 0.907 88 S CB 1.599 64.363 63.200 -0.727 0.000 1.081 88 S HN 1.516 nan 8.310 nan 0.000 0.476 89 S N 1.706 117.249 115.700 -0.262 0.000 2.599 89 S HA 0.711 5.181 4.470 -0.001 0.000 0.287 89 S C -0.961 173.529 174.600 -0.184 0.000 1.105 89 S CA -0.743 57.364 58.200 -0.155 0.000 0.899 89 S CB 1.179 64.336 63.200 -0.072 0.000 1.100 89 S HN 0.939 nan 8.310 nan 0.000 0.482 90 L N 3.647 124.753 121.223 -0.195 0.000 2.417 90 L HA 0.592 4.932 4.340 -0.001 0.000 0.268 90 L C 0.519 177.179 176.870 -0.350 0.000 1.158 90 L CA 0.635 55.270 54.840 -0.342 0.000 0.819 90 L CB 1.120 42.864 42.059 -0.526 0.000 1.112 90 L HN 0.907 nan 8.230 nan 0.000 0.458 91 T N -0.679 113.688 114.554 -0.311 0.000 2.940 91 T HA 0.406 4.756 4.350 -0.001 0.000 0.288 91 T C 0.305 174.996 174.700 -0.016 0.000 1.045 91 T CA -0.118 61.939 62.100 -0.072 0.000 1.018 91 T CB 1.257 70.109 68.868 -0.026 0.000 1.151 91 T HN 0.647 nan 8.240 nan 0.000 0.529 92 D N -0.501 120.053 120.400 0.256 0.000 2.336 92 D HA 0.035 4.674 4.640 -0.001 0.000 0.229 92 D C 1.152 177.526 176.300 0.124 0.000 1.061 92 D CA -0.015 54.169 54.000 0.305 0.000 0.875 92 D CB -0.120 40.838 40.800 0.264 0.000 0.904 92 D HN 0.598 nan 8.370 nan 0.000 0.525 93 R N -0.426 120.104 120.500 0.051 0.000 2.437 93 R HA 0.226 4.565 4.340 -0.001 0.000 0.257 93 R C -0.453 175.837 176.300 -0.016 0.000 0.927 93 R CA -0.172 55.940 56.100 0.019 0.000 1.078 93 R CB 0.416 30.724 30.300 0.013 0.000 1.161 93 R HN -0.092 nan 8.270 nan 0.000 0.529 94 S N 1.947 117.615 115.700 -0.054 0.000 3.688 94 S HA -0.097 4.372 4.470 -0.001 0.000 0.561 94 S C -0.844 173.701 174.600 -0.092 0.000 0.708 94 S CA 0.509 58.649 58.200 -0.100 0.000 1.405 94 S CB -0.486 62.674 63.200 -0.066 0.000 0.887 94 S HN 0.281 nan 8.310 nan 0.000 0.801 95 R N 1.194 121.625 120.500 -0.114 0.000 2.621 95 R HA 0.704 5.043 4.340 -0.001 0.000 0.284 95 R C -0.342 175.845 176.300 -0.189 0.000 0.998 95 R CA -0.605 55.382 56.100 -0.188 0.000 0.895 95 R CB 1.707 31.893 30.300 -0.191 0.000 1.195 95 R HN 0.605 nan 8.270 nan 0.000 0.450 96 I N 2.221 122.617 120.570 -0.289 0.000 2.647 96 I HA 0.539 4.708 4.170 -0.001 0.000 0.295 96 I C -1.311 174.600 176.117 -0.344 0.000 1.078 96 I CA -0.860 60.327 61.300 -0.189 0.000 1.048 96 I CB 1.492 39.441 38.000 -0.084 0.000 1.239 96 I HN 0.384 nan 8.210 nan 0.000 0.421 97 F N 3.990 123.923 119.950 -0.029 0.000 2.541 97 F HA 0.713 5.239 4.527 -0.000 0.000 0.331 97 F C 0.952 176.771 175.800 0.032 0.000 1.057 97 F CA -0.342 57.653 58.000 -0.008 0.000 0.975 97 F CB 1.756 40.726 39.000 -0.049 0.000 1.246 97 F HN 0.410 nan 8.300 nan 0.000 0.484 98 G N -0.192 108.779 108.800 0.285 0.000 2.547 98 G HA2 0.407 4.367 3.960 -0.001 0.000 0.291 98 G HA3 0.407 4.367 3.960 -0.001 0.000 0.291 98 G C 0.921 175.993 174.900 0.287 0.000 1.211 98 G CA -0.284 44.939 45.100 0.206 0.000 0.950 98 G HN 0.891 nan 8.290 nan 0.000 0.504 99 G N -1.135 107.784 108.800 0.199 0.000 2.432 99 G HA2 0.401 4.360 3.960 -0.001 0.000 0.219 99 G HA3 0.401 4.360 3.960 -0.001 0.000 0.219 99 G C 1.031 176.081 174.900 0.250 0.000 1.135 99 G CA 1.178 46.396 45.100 0.196 0.000 0.767 99 G HN 2.061 nan 8.290 nan 0.000 0.550 100 G N -2.820 106.070 108.800 0.151 0.000 2.515 100 G HA2 0.333 4.292 3.960 -0.001 0.000 0.686 100 G HA3 0.333 4.292 3.960 -0.001 0.000 0.686 100 G C -0.747 174.075 174.900 -0.129 0.000 1.274 100 G CA -0.320 44.662 45.100 -0.197 0.000 0.874 100 G HN 0.764 nan 8.290 nan 0.000 0.631 101 T N 0.464 114.901 114.554 -0.196 0.000 3.071 101 T HA 0.500 4.849 4.350 -0.001 0.000 0.311 101 T C -0.169 174.520 174.700 -0.017 0.000 1.042 101 T CA -0.643 61.431 62.100 -0.043 0.000 1.028 101 T CB 1.751 70.644 68.868 0.042 0.000 1.068 101 T HN 0.788 nan 8.240 nan 0.000 0.451 102 K N 3.470 123.858 120.400 -0.021 0.000 2.273 102 K HA 0.492 4.811 4.320 -0.001 0.000 0.287 102 K C -0.619 175.983 176.600 0.004 0.000 1.089 102 K CA -0.434 55.854 56.287 0.001 0.000 0.909 102 K CB 0.319 32.795 32.500 -0.040 0.000 1.123 102 K HN 0.335 nan 8.250 nan 0.000 0.473 103 V N 4.559 124.514 119.914 0.069 0.000 2.406 103 V HA 0.168 4.288 4.120 -0.001 0.000 0.272 103 V C -0.120 175.995 176.094 0.033 0.000 1.043 103 V CA -0.333 61.977 62.300 0.017 0.000 0.915 103 V CB 1.452 33.263 31.823 -0.020 0.000 0.988 103 V HN 0.823 nan 8.190 nan 0.000 0.466 104 T N 4.720 119.269 114.554 -0.009 0.000 2.779 104 T HA 0.385 4.734 4.350 -0.001 0.000 0.280 104 T C -0.185 174.545 174.700 0.051 0.000 0.987 104 T CA -0.325 61.785 62.100 0.017 0.000 0.966 104 T CB 1.527 70.353 68.868 -0.069 0.000 0.933 104 T HN 0.309 nan 8.240 nan 0.000 0.442 105 V N 5.873 125.843 119.914 0.095 0.000 2.299 105 V HA 0.208 4.327 4.120 -0.001 0.000 0.255 105 V C 0.585 176.764 176.094 0.141 0.000 1.100 105 V CA -0.644 61.714 62.300 0.096 0.000 0.938 105 V CB -0.455 31.425 31.823 0.095 0.000 1.139 105 V HN 0.780 nan 8.190 nan 0.000 0.490 106 L N 3.976 125.290 121.223 0.153 0.000 2.706 106 L HA 0.016 4.355 4.340 -0.001 0.000 0.282 106 L C 1.461 178.407 176.870 0.128 0.000 1.219 106 L CA 0.846 55.810 54.840 0.207 0.000 0.935 106 L CB -0.059 42.101 42.059 0.169 0.000 1.204 106 L HN 0.705 nan 8.230 nan 0.000 0.491 107 G N 3.224 112.088 108.800 0.106 0.000 3.104 107 G HA2 0.206 4.166 3.960 -0.001 0.000 0.237 107 G HA3 0.206 4.166 3.960 -0.001 0.000 0.237 107 G C 0.064 174.934 174.900 -0.050 0.000 1.035 107 G CA 0.036 45.153 45.100 0.028 0.000 0.844 107 G HN 0.687 nan 8.290 nan 0.000 0.531 108 Q N -0.051 119.674 119.800 -0.126 0.000 2.438 108 Q HA 0.476 4.815 4.340 -0.001 0.000 0.272 108 Q C -3.249 172.612 176.000 -0.233 0.000 0.994 108 Q CA -1.697 53.977 55.803 -0.214 0.000 0.887 108 Q CB 1.678 30.222 28.738 -0.323 0.000 1.432 108 Q HN -0.114 nan 8.270 nan 0.000 0.392 109 P HA -0.068 nan 4.420 nan 0.000 0.276 109 P C -0.951 176.377 177.300 0.047 0.000 1.264 109 P CA -0.203 62.897 63.100 0.001 0.000 0.815 109 P CB 0.407 32.108 31.700 0.001 0.000 1.121 110 K N -0.370 120.115 120.400 0.142 0.000 2.090 110 K HA 0.774 5.094 4.320 -0.001 0.000 0.249 110 K C -1.078 175.641 176.600 0.197 0.000 0.995 110 K CA -0.885 55.555 56.287 0.255 0.000 0.914 110 K CB 1.182 33.818 32.500 0.225 0.000 1.057 110 K HN 0.419 nan 8.250 nan 0.000 0.462 111 A N 0.431 123.409 122.820 0.263 0.000 2.532 111 A HA 0.571 4.890 4.320 -0.001 0.000 0.296 111 A C -1.164 176.512 177.584 0.154 0.000 1.058 111 A CA -0.701 51.439 52.037 0.172 0.000 0.729 111 A CB 1.345 20.418 19.000 0.121 0.000 1.285 111 A HN 0.931 nan 8.150 nan 0.000 0.396 112 A N 3.044 125.929 122.820 0.108 0.000 2.332 112 A HA 0.813 5.132 4.320 -0.001 0.000 0.258 112 A C -2.393 175.196 177.584 0.008 0.000 1.087 112 A CA -1.337 50.733 52.037 0.054 0.000 0.802 112 A CB -0.235 18.812 19.000 0.080 0.000 1.042 112 A HN 0.577 nan 8.150 nan 0.000 0.489 113 P HA 0.212 nan 4.420 nan 0.000 0.285 113 P C -0.579 176.738 177.300 0.029 0.000 1.259 113 P CA -0.193 62.921 63.100 0.023 0.000 0.794 113 P CB 1.406 32.974 31.700 -0.220 0.000 0.940 114 S N 2.563 118.311 115.700 0.079 0.000 2.410 114 S HA 0.394 4.864 4.470 -0.001 0.000 0.304 114 S C -0.117 174.499 174.600 0.026 0.000 1.095 114 S CA -0.643 57.580 58.200 0.039 0.000 1.089 114 S CB -0.595 62.632 63.200 0.044 0.000 0.968 114 S HN 0.370 nan 8.310 nan 0.000 0.480 115 V N 4.025 123.926 119.914 -0.021 0.000 2.581 115 V HA 0.880 4.999 4.120 -0.001 0.000 0.303 115 V C -0.457 175.594 176.094 -0.071 0.000 1.041 115 V CA -0.151 62.121 62.300 -0.048 0.000 0.907 115 V CB 1.776 33.542 31.823 -0.096 0.000 0.994 115 V HN 0.758 nan 8.190 nan 0.000 0.442 116 T N 7.068 121.572 114.554 -0.083 0.000 2.921 116 T HA 0.613 4.963 4.350 -0.001 0.000 0.297 116 T C -1.136 173.430 174.700 -0.223 0.000 1.013 116 T CA -0.231 61.759 62.100 -0.184 0.000 0.990 116 T CB 1.302 70.044 68.868 -0.211 0.000 1.023 116 T HN 0.919 nan 8.240 nan 0.000 0.447 117 L N 4.008 125.060 121.223 -0.285 0.000 2.325 117 L HA 0.735 5.075 4.340 -0.001 0.000 0.281 117 L C -1.643 175.079 176.870 -0.246 0.000 1.004 117 L CA -0.585 54.168 54.840 -0.145 0.000 0.823 117 L CB 0.410 42.451 42.059 -0.029 0.000 1.236 117 L HN 0.526 nan 8.230 nan 0.000 0.415 118 F N 5.659 125.646 119.950 0.063 0.000 2.425 118 F HA 0.686 5.212 4.527 -0.001 0.000 0.331 118 F C -1.851 173.950 175.800 0.002 0.000 1.085 118 F CA -1.807 56.214 58.000 0.034 0.000 1.028 118 F CB 0.918 39.926 39.000 0.012 0.000 1.177 118 F HN 0.430 nan 8.300 nan 0.000 0.487 119 P HA 0.293 nan 4.420 nan 0.000 0.278 119 P C -2.674 174.502 177.300 -0.208 0.000 1.266 119 P CA -1.597 61.448 63.100 -0.091 0.000 0.807 119 P CB 0.091 31.828 31.700 0.063 0.000 1.094 120 P HA 0.080 nan 4.420 nan 0.000 0.271 120 P C -0.113 177.057 177.300 -0.216 0.000 1.216 120 P CA -0.014 62.852 63.100 -0.390 0.000 0.776 120 P CB 0.103 31.438 31.700 -0.610 0.000 0.881 121 S N 1.141 116.763 115.700 -0.130 0.000 2.584 121 S HA 0.059 4.528 4.470 -0.001 0.000 0.270 121 S C 1.229 175.794 174.600 -0.060 0.000 1.346 121 S CA -0.177 57.982 58.200 -0.069 0.000 1.018 121 S CB 0.190 63.354 63.200 -0.059 0.000 0.899 121 S HN 0.342 nan 8.310 nan 0.000 0.542 122 S N 1.407 117.096 115.700 -0.019 0.000 2.399 122 S HA -0.129 4.340 4.470 -0.001 0.000 0.231 122 S C 1.752 176.343 174.600 -0.014 0.000 1.022 122 S CA 1.460 59.658 58.200 -0.002 0.000 0.983 122 S CB -0.500 62.710 63.200 0.018 0.000 0.803 122 S HN 0.857 nan 8.310 nan 0.000 0.480 123 E N 1.108 121.294 120.200 -0.023 0.000 2.150 123 E HA -0.161 4.189 4.350 -0.001 0.000 0.193 123 E C 2.035 178.613 176.600 -0.036 0.000 0.985 123 E CA 0.811 57.196 56.400 -0.025 0.000 0.814 123 E CB -0.132 29.552 29.700 -0.027 0.000 0.752 123 E HN 0.637 nan 8.360 nan 0.000 0.466 124 E N 1.305 121.473 120.200 -0.055 0.000 2.107 124 E HA -0.109 4.241 4.350 -0.001 0.000 0.191 124 E C 2.156 178.718 176.600 -0.063 0.000 0.982 124 E CA 0.349 56.707 56.400 -0.069 0.000 0.809 124 E CB 0.085 29.725 29.700 -0.100 0.000 0.756 124 E HN 0.191 nan 8.360 nan 0.000 0.459 125 L N 0.740 121.927 121.223 -0.059 0.000 2.141 125 L HA -0.161 4.179 4.340 -0.001 0.000 0.209 125 L C 2.504 179.370 176.870 -0.008 0.000 1.094 125 L CA 0.636 55.456 54.840 -0.032 0.000 0.763 125 L CB -0.260 41.793 42.059 -0.010 0.000 0.908 125 L HN 0.164 nan 8.230 nan 0.000 0.437 126 Q N -0.088 119.707 119.800 -0.009 0.000 2.297 126 Q HA -0.014 4.325 4.340 -0.001 0.000 0.204 126 Q C 2.146 178.140 176.000 -0.009 0.000 0.962 126 Q CA 1.257 57.058 55.803 -0.003 0.000 0.879 126 Q CB -0.149 28.588 28.738 -0.002 0.000 0.947 126 Q HN 0.472 nan 8.270 nan 0.000 0.462 127 A N 0.856 123.664 122.820 -0.019 0.000 2.238 127 A HA -0.000 4.319 4.320 -0.001 0.000 0.208 127 A C 0.435 178.006 177.584 -0.022 0.000 1.177 127 A CA 0.396 52.420 52.037 -0.023 0.000 0.804 127 A CB -0.397 18.583 19.000 -0.033 0.000 0.823 127 A HN 0.438 nan 8.150 nan 0.000 0.482 128 N N -1.286 117.404 118.700 -0.016 0.000 2.758 128 N HA -0.148 4.591 4.740 -0.001 0.000 0.248 128 N C -0.515 174.983 175.510 -0.020 0.000 1.076 128 N CA 1.475 54.520 53.050 -0.009 0.000 0.696 128 N CB -1.123 37.362 38.487 -0.004 0.000 0.979 128 N HN 0.712 nan 8.380 nan 0.000 0.550 129 K N -0.836 119.540 120.400 -0.039 0.000 2.469 129 K HA 0.900 5.220 4.320 -0.001 0.000 0.268 129 K C -1.365 175.177 176.600 -0.097 0.000 1.027 129 K CA -0.500 55.752 56.287 -0.059 0.000 0.893 129 K CB 1.971 34.431 32.500 -0.066 0.000 1.460 129 K HN 0.112 nan 8.250 nan 0.000 0.449 130 A N 0.855 123.598 122.820 -0.129 0.000 2.480 130 A HA 0.543 4.863 4.320 -0.001 0.000 0.289 130 A C -1.392 176.054 177.584 -0.230 0.000 1.044 130 A CA -0.529 51.373 52.037 -0.225 0.000 0.761 130 A CB 1.579 20.432 19.000 -0.246 0.000 1.289 130 A HN 0.421 nan 8.150 nan 0.000 0.401 131 T N 3.294 117.698 114.554 -0.249 0.000 2.928 131 T HA 0.518 4.868 4.350 -0.001 0.000 0.296 131 T C -0.425 174.161 174.700 -0.189 0.000 1.000 131 T CA -0.332 61.655 62.100 -0.189 0.000 0.989 131 T CB 0.824 69.634 68.868 -0.096 0.000 1.005 131 T HN 0.526 nan 8.240 nan 0.000 0.442 132 L N 2.993 124.087 121.223 -0.215 0.000 2.326 132 L HA 0.634 4.974 4.340 -0.001 0.000 0.278 132 L C -0.376 176.545 176.870 0.085 0.000 1.092 132 L CA -0.899 53.876 54.840 -0.108 0.000 0.810 132 L CB 1.141 43.110 42.059 -0.149 0.000 1.153 132 L HN 0.324 nan 8.230 nan 0.000 0.439 133 V N 2.450 122.490 119.914 0.209 0.000 2.349 133 V HA 0.166 4.286 4.120 -0.001 0.000 0.284 133 V C -0.348 175.900 176.094 0.257 0.000 1.014 133 V CA -0.558 61.847 62.300 0.176 0.000 0.826 133 V CB 1.661 33.582 31.823 0.163 0.000 1.009 133 V HN 0.879 nan 8.190 nan 0.000 0.431 134 c N 7.877 126.602 118.600 0.208 0.000 2.239 134 c HA 0.708 5.277 4.570 -0.001 0.000 0.325 134 c C -0.172 173.920 174.090 0.002 0.000 1.231 134 c CA -0.515 55.863 56.329 0.082 0.000 1.652 134 c CB -1.068 41.387 42.510 -0.092 0.000 2.284 134 c HN 0.825 nan 8.230 nan 0.000 0.499 135 L N 7.543 128.792 121.223 0.044 0.000 2.307 135 L HA 0.671 5.011 4.340 -0.001 0.000 0.284 135 L C -0.245 176.658 176.870 0.054 0.000 1.023 135 L CA -0.392 54.484 54.840 0.061 0.000 0.810 135 L CB 1.324 43.469 42.059 0.143 0.000 1.231 135 L HN 0.524 nan 8.230 nan 0.000 0.423 136 I N 2.048 122.677 120.570 0.098 0.000 2.498 136 I HA 0.640 4.810 4.170 -0.001 0.000 0.290 136 I C -0.322 176.014 176.117 0.364 0.000 1.032 136 I CA -0.306 61.090 61.300 0.161 0.000 1.073 136 I CB 2.099 40.131 38.000 0.052 0.000 1.251 136 I HN 0.666 nan 8.210 nan 0.000 0.426 137 S N 2.086 117.999 115.700 0.356 0.000 2.596 137 S HA 0.531 5.001 4.470 -0.001 0.000 0.270 137 S C -0.612 174.091 174.600 0.171 0.000 1.155 137 S CA -0.699 57.626 58.200 0.208 0.000 0.827 137 S CB 2.190 65.442 63.200 0.088 0.000 1.130 137 S HN 0.746 nan 8.310 nan 0.000 0.467 138 D N -0.314 120.047 120.400 -0.064 0.000 3.068 138 D HA -0.118 4.521 4.640 -0.001 0.000 0.218 138 D C -0.320 175.990 176.300 0.015 0.000 1.145 138 D CA 1.577 55.552 54.000 -0.042 0.000 0.896 138 D CB -1.907 38.904 40.800 0.019 0.000 1.105 138 D HN 0.598 nan 8.370 nan 0.000 0.423 139 F N -0.798 119.161 119.950 0.016 0.000 2.440 139 F HA 0.752 5.278 4.527 -0.001 0.000 0.328 139 F C -0.349 175.557 175.800 0.176 0.000 1.070 139 F CA -1.244 56.710 58.000 -0.076 0.000 1.011 139 F CB 1.210 39.986 39.000 -0.373 0.000 1.226 139 F HN -0.098 nan 8.300 nan 0.000 0.491 140 Y N 1.820 122.259 120.300 0.233 0.000 2.474 140 Y HA 0.414 4.963 4.550 -0.001 0.000 0.326 140 Y C -2.921 173.236 175.900 0.429 0.000 1.160 140 Y CA -2.288 56.005 58.100 0.323 0.000 1.056 140 Y CB 2.088 40.677 38.460 0.215 0.000 1.330 140 Y HN 0.528 nan 8.280 nan 0.000 0.447 141 P HA 0.176 nan 4.420 nan 0.000 0.274 141 P C -0.016 177.163 177.300 -0.201 0.000 1.260 141 P CA -0.018 62.632 63.100 -0.751 0.000 0.793 141 P CB 0.754 32.121 31.700 -0.553 0.000 1.048 142 G N -0.396 108.039 108.800 -0.608 0.000 3.213 142 G HA2 0.436 4.396 3.960 -0.001 0.000 0.263 142 G HA3 0.436 4.396 3.960 -0.001 0.000 0.263 142 G C -0.139 174.640 174.900 -0.202 0.000 0.829 142 G CA -0.076 44.655 45.100 -0.615 0.000 1.983 142 G HN 0.671 nan 8.290 nan 0.000 0.616 143 A N 0.982 123.826 122.820 0.040 0.000 2.547 143 A HA 0.643 4.963 4.320 -0.001 0.000 0.279 143 A C -0.519 177.078 177.584 0.021 0.000 1.088 143 A CA -0.440 51.597 52.037 0.001 0.000 0.796 143 A CB 1.077 20.039 19.000 -0.064 0.000 1.308 143 A HN 1.325 nan 8.150 nan 0.000 0.415 144 V N -0.726 119.155 119.914 -0.054 0.000 3.001 144 V HA 0.930 5.050 4.120 -0.001 0.000 0.314 144 V C -0.311 175.728 176.094 -0.093 0.000 1.099 144 V CA -0.650 61.571 62.300 -0.132 0.000 0.989 144 V CB 1.762 33.351 31.823 -0.389 0.000 1.040 144 V HN 0.632 nan 8.190 nan 0.000 0.434 145 T N 2.356 116.855 114.554 -0.093 0.000 2.791 145 T HA 0.592 4.941 4.350 -0.001 0.000 0.288 145 T C -0.465 174.180 174.700 -0.092 0.000 0.999 145 T CA -0.263 61.798 62.100 -0.064 0.000 0.952 145 T CB 1.277 70.118 68.868 -0.045 0.000 0.938 145 T HN 0.706 nan 8.240 nan 0.000 0.444 146 V N 3.305 123.175 119.914 -0.073 0.000 2.383 146 V HA 0.734 4.853 4.120 -0.001 0.000 0.275 146 V C 0.207 176.241 176.094 -0.101 0.000 1.036 146 V CA -0.715 61.507 62.300 -0.130 0.000 0.889 146 V CB 0.937 32.706 31.823 -0.089 0.000 0.985 146 V HN 1.029 nan 8.190 nan 0.000 0.459 147 A N 5.260 127.964 122.820 -0.194 0.000 2.343 147 A HA 0.775 5.095 4.320 -0.001 0.000 0.308 147 A C -1.276 176.199 177.584 -0.183 0.000 1.092 147 A CA -0.565 51.417 52.037 -0.092 0.000 0.751 147 A CB 0.709 19.681 19.000 -0.048 0.000 1.203 147 A HN 0.779 nan 8.150 nan 0.000 0.452 148 W N 1.380 122.698 121.300 0.030 0.000 2.448 148 W HA 0.666 5.325 4.660 -0.001 0.000 0.339 148 W C 0.331 176.870 176.519 0.033 0.000 1.124 148 W CA -0.215 57.160 57.345 0.050 0.000 1.262 148 W CB 1.514 31.021 29.460 0.078 0.000 1.251 148 W HN 0.515 nan 8.180 nan 0.000 0.597 149 K N 1.668 122.245 120.400 0.294 0.000 2.615 149 K HA 0.514 4.834 4.320 -0.001 0.000 0.249 149 K C -1.033 175.571 176.600 0.006 0.000 0.977 149 K CA -0.801 55.555 56.287 0.115 0.000 0.833 149 K CB 1.785 34.314 32.500 0.048 0.000 1.208 149 K HN 0.481 nan 8.250 nan 0.000 0.443 150 A N 3.858 126.584 122.820 -0.156 0.000 2.376 150 A HA 0.287 4.607 4.320 -0.001 0.000 0.298 150 A C 0.070 177.469 177.584 -0.308 0.000 1.271 150 A CA 0.229 51.933 52.037 -0.555 0.000 0.926 150 A CB -0.224 18.326 19.000 -0.750 0.000 1.141 150 A HN 0.945 nan 8.150 nan 0.000 0.539 151 D N 1.719 121.950 120.400 -0.281 0.000 4.438 151 D HA -0.225 4.414 4.640 -0.001 0.000 0.158 151 D C 1.323 177.588 176.300 -0.057 0.000 0.686 151 D CA 2.383 56.317 54.000 -0.109 0.000 1.183 151 D CB -1.290 39.489 40.800 -0.035 0.000 0.623 151 D HN 0.527 nan 8.370 nan 0.000 0.521 152 S N -0.802 114.879 115.700 -0.032 0.000 2.505 152 S HA 0.267 4.736 4.470 -0.001 0.000 0.216 152 S C 0.397 174.991 174.600 -0.010 0.000 1.018 152 S CA 0.101 58.291 58.200 -0.017 0.000 0.911 152 S CB 0.744 63.938 63.200 -0.010 0.000 0.818 152 S HN 0.311 nan 8.310 nan 0.000 0.497 153 S N 3.258 118.951 115.700 -0.012 0.000 2.541 153 S HA 0.488 4.958 4.470 -0.001 0.000 0.283 153 S C -2.576 172.025 174.600 0.002 0.000 1.196 153 S CA -1.111 57.090 58.200 0.001 0.000 1.062 153 S CB 1.171 64.380 63.200 0.016 0.000 1.009 153 S HN 0.096 nan 8.310 nan 0.000 0.502 154 P HA 0.387 nan 4.420 nan 0.000 0.272 154 P C -1.212 176.124 177.300 0.061 0.000 1.240 154 P CA -0.451 62.680 63.100 0.052 0.000 0.791 154 P CB 0.493 32.223 31.700 0.051 0.000 0.978 155 V N 1.633 121.610 119.914 0.105 0.000 2.711 155 V HA 0.263 4.382 4.120 -0.001 0.000 0.304 155 V C 0.487 176.651 176.094 0.117 0.000 1.097 155 V CA -0.358 62.001 62.300 0.097 0.000 0.906 155 V CB 1.961 33.843 31.823 0.098 0.000 1.015 155 V HN 0.506 nan 8.190 nan 0.000 0.427 156 K N 2.037 122.484 120.400 0.078 0.000 2.435 156 K HA 0.459 4.779 4.320 -0.001 0.000 0.199 156 K C 0.692 177.318 176.600 0.043 0.000 1.153 156 K CA 0.384 56.717 56.287 0.076 0.000 0.974 156 K CB 1.380 33.921 32.500 0.068 0.000 0.997 156 K HN 0.731 nan 8.250 nan 0.000 0.547 157 A N 0.984 123.820 122.820 0.027 0.000 2.362 157 A HA 0.513 4.833 4.320 -0.001 0.000 0.276 157 A C 0.839 178.408 177.584 -0.024 0.000 1.153 157 A CA 0.536 52.578 52.037 0.009 0.000 0.813 157 A CB -0.090 18.920 19.000 0.016 0.000 1.081 157 A HN 0.441 nan 8.150 nan 0.000 0.507 158 G N 1.259 110.038 108.800 -0.035 0.000 2.130 158 G HA2 -0.091 3.868 3.960 -0.001 0.000 0.216 158 G HA3 -0.091 3.868 3.960 -0.001 0.000 0.216 158 G C -0.089 174.739 174.900 -0.119 0.000 0.999 158 G CA 0.010 45.066 45.100 -0.073 0.000 0.686 158 G HN 1.345 nan 8.290 nan 0.000 0.515 159 V N 0.926 120.796 119.914 -0.074 0.000 2.435 159 V HA 0.712 4.831 4.120 -0.001 0.000 0.290 159 V C -0.440 175.687 176.094 0.055 0.000 1.030 159 V CA -0.787 61.477 62.300 -0.060 0.000 0.881 159 V CB 1.798 33.633 31.823 0.020 0.000 0.983 159 V HN 0.280 nan 8.190 nan 0.000 0.445 160 E N 2.570 122.841 120.200 0.119 0.000 2.241 160 E HA 0.461 4.810 4.350 -0.001 0.000 0.263 160 E C -0.969 175.779 176.600 0.247 0.000 0.882 160 E CA -0.457 56.042 56.400 0.164 0.000 0.769 160 E CB 2.236 32.017 29.700 0.135 0.000 1.185 160 E HN 0.581 nan 8.360 nan 0.000 0.415 161 T N 1.987 116.661 114.554 0.199 0.000 2.815 161 T HA 0.307 4.656 4.350 -0.001 0.000 0.289 161 T C 0.440 175.233 174.700 0.155 0.000 1.000 161 T CA -0.644 61.568 62.100 0.187 0.000 0.958 161 T CB 1.083 70.047 68.868 0.161 0.000 0.944 161 T HN 0.510 nan 8.240 nan 0.000 0.442 162 T N 1.415 116.069 114.554 0.167 0.000 2.680 162 T HA 0.224 4.574 4.350 -0.001 0.000 0.314 162 T C 0.404 175.182 174.700 0.130 0.000 1.045 162 T CA -0.467 61.722 62.100 0.148 0.000 1.025 162 T CB 0.123 69.088 68.868 0.162 0.000 1.000 162 T HN 0.400 nan 8.240 nan 0.000 0.535 163 T N 3.192 117.820 114.554 0.123 0.000 2.806 163 T HA 0.437 4.787 4.350 -0.001 0.000 0.290 163 T C -2.304 172.489 174.700 0.154 0.000 0.966 163 T CA -0.771 61.402 62.100 0.122 0.000 1.060 163 T CB 0.685 69.616 68.868 0.105 0.000 0.927 163 T HN 0.533 nan 8.240 nan 0.000 0.485 164 P HA 0.114 nan 4.420 nan 0.000 0.264 164 P C -0.708 176.764 177.300 0.287 0.000 1.179 164 P CA -0.120 63.142 63.100 0.270 0.000 0.763 164 P CB 0.315 32.178 31.700 0.270 0.000 0.806 165 S N 1.374 117.242 115.700 0.280 0.000 2.521 165 S HA 0.415 4.884 4.470 -0.001 0.000 0.295 165 S C -0.496 174.130 174.600 0.044 0.000 1.098 165 S CA -1.154 57.164 58.200 0.196 0.000 0.999 165 S CB 1.619 64.881 63.200 0.104 0.000 1.034 165 S HN 0.355 nan 8.310 nan 0.000 0.483 166 K N 1.732 122.047 120.400 -0.142 0.000 2.436 166 K HA 0.085 4.404 4.320 -0.001 0.000 0.275 166 K C 0.064 176.488 176.600 -0.293 0.000 0.999 166 K CA 0.163 56.125 56.287 -0.542 0.000 0.980 166 K CB 0.390 32.617 32.500 -0.455 0.000 0.919 166 K HN 0.734 nan 8.250 nan 0.000 0.484 167 Q N 0.471 120.077 119.800 -0.322 0.000 2.199 167 Q HA 0.088 4.427 4.340 -0.001 0.000 0.205 167 Q C 1.310 177.220 176.000 -0.149 0.000 1.001 167 Q CA -0.276 55.416 55.803 -0.186 0.000 1.019 167 Q CB 1.050 29.685 28.738 -0.171 0.000 1.132 167 Q HN 0.831 nan 8.270 nan 0.000 0.530 168 S N -0.052 115.588 115.700 -0.101 0.000 2.481 168 S HA -0.115 4.354 4.470 -0.001 0.000 0.231 168 S C 0.907 175.456 174.600 -0.085 0.000 0.996 168 S CA 1.173 59.326 58.200 -0.079 0.000 0.942 168 S CB -0.303 62.865 63.200 -0.054 0.000 0.768 168 S HN 0.699 nan 8.310 nan 0.000 0.520 169 N N 1.171 119.810 118.700 -0.101 0.000 2.279 169 N HA 0.148 4.887 4.740 -0.001 0.000 0.226 169 N C -0.144 175.287 175.510 -0.131 0.000 1.126 169 N CA -0.139 52.852 53.050 -0.098 0.000 0.846 169 N CB -0.724 37.714 38.487 -0.080 0.000 1.050 169 N HN 0.171 nan 8.380 nan 0.000 0.502 170 N N -0.826 117.774 118.700 -0.167 0.000 2.900 170 N HA -0.172 4.568 4.740 -0.001 0.000 0.240 170 N C -0.363 174.996 175.510 -0.252 0.000 0.953 170 N CA 1.020 53.946 53.050 -0.207 0.000 0.950 170 N CB -0.709 37.685 38.487 -0.154 0.000 1.102 170 N HN 0.458 nan 8.380 nan 0.000 0.593 171 K N -0.004 120.262 120.400 -0.224 0.000 2.386 171 K HA 0.334 4.654 4.320 -0.001 0.000 0.249 171 K C 0.269 176.605 176.600 -0.440 0.000 1.055 171 K CA 0.113 56.295 56.287 -0.174 0.000 0.930 171 K CB 0.137 32.552 32.500 -0.141 0.000 1.230 171 K HN 0.080 nan 8.250 nan 0.000 0.507 172 Y N -1.568 118.434 120.300 -0.496 0.000 2.570 172 Y HA 0.514 5.064 4.550 -0.001 0.000 0.345 172 Y C -0.325 174.963 175.900 -1.020 0.000 1.014 172 Y CA -0.938 56.755 58.100 -0.679 0.000 1.063 172 Y CB 2.349 40.440 38.460 -0.616 0.000 1.272 172 Y HN 0.576 nan 8.280 nan 0.000 0.477 173 A N 1.229 123.892 122.820 -0.263 0.000 2.422 173 A HA 0.950 5.269 4.320 -0.001 0.000 0.302 173 A C -1.539 176.198 177.584 0.254 0.000 1.041 173 A CA -0.345 51.697 52.037 0.009 0.000 0.708 173 A CB 1.128 20.132 19.000 0.007 0.000 1.257 173 A HN 0.959 nan 8.150 nan 0.000 0.414 174 A N 1.009 124.055 122.820 0.377 0.000 2.539 174 A HA 0.899 5.219 4.320 -0.001 0.000 0.296 174 A C -0.254 177.422 177.584 0.152 0.000 1.073 174 A CA 0.065 52.262 52.037 0.266 0.000 0.700 174 A CB 1.443 20.620 19.000 0.296 0.000 1.296 174 A HN 2.109 nan 8.150 nan 0.000 0.405 175 S N 0.173 115.932 115.700 0.099 0.000 2.513 175 S HA 0.845 5.314 4.470 -0.001 0.000 0.299 175 S C -0.453 174.121 174.600 -0.043 0.000 1.087 175 S CA -0.488 57.703 58.200 -0.014 0.000 1.012 175 S CB 1.680 64.857 63.200 -0.038 0.000 1.044 175 S HN 1.534 nan 8.310 nan 0.000 0.485 176 S N 1.284 116.896 115.700 -0.146 0.000 2.571 176 S HA 0.708 5.178 4.470 -0.001 0.000 0.284 176 S C -1.886 172.716 174.600 0.004 0.000 1.128 176 S CA -0.591 57.648 58.200 0.065 0.000 0.970 176 S CB 0.528 63.882 63.200 0.257 0.000 1.039 176 S HN 0.657 nan 8.310 nan 0.000 0.485 177 Y N 2.542 122.980 120.300 0.230 0.000 2.509 177 Y HA 0.716 5.265 4.550 -0.001 0.000 0.341 177 Y C -0.376 175.333 175.900 -0.317 0.000 1.038 177 Y CA -1.121 56.992 58.100 0.020 0.000 1.089 177 Y CB 1.635 40.080 38.460 -0.024 0.000 1.241 177 Y HN 0.520 nan 8.280 nan 0.000 0.468 178 L N 2.134 123.083 121.223 -0.457 0.000 2.401 178 L HA 0.531 4.871 4.340 -0.001 0.000 0.263 178 L C -0.810 175.848 176.870 -0.352 0.000 1.004 178 L CA -0.408 54.025 54.840 -0.679 0.000 0.881 178 L CB 0.883 42.137 42.059 -1.341 0.000 1.219 178 L HN 0.536 nan 8.230 nan 0.000 0.441 179 S N 5.486 121.058 115.700 -0.214 0.000 2.533 179 S HA 0.600 5.069 4.470 -0.001 0.000 0.282 179 S C -0.118 174.401 174.600 -0.136 0.000 1.304 179 S CA -0.069 58.039 58.200 -0.152 0.000 1.063 179 S CB 0.210 63.345 63.200 -0.109 0.000 0.881 179 S HN 0.565 nan 8.310 nan 0.000 0.493 180 L N 1.850 122.999 121.223 -0.123 0.000 2.341 180 L HA 0.583 4.923 4.340 -0.001 0.000 0.254 180 L C 0.363 177.216 176.870 -0.029 0.000 1.040 180 L CA -1.003 53.799 54.840 -0.063 0.000 0.837 180 L CB 2.346 44.363 42.059 -0.071 0.000 1.425 180 L HN 0.620 nan 8.230 nan 0.000 0.414 181 T N -3.282 111.290 114.554 0.029 0.000 2.907 181 T HA 0.340 4.690 4.350 -0.001 0.000 0.284 181 T C -2.150 172.602 174.700 0.087 0.000 1.004 181 T CA -1.888 60.237 62.100 0.041 0.000 1.063 181 T CB 1.653 70.552 68.868 0.052 0.000 0.992 181 T HN 0.276 nan 8.240 nan 0.000 0.483 182 P HA -0.111 nan 4.420 nan 0.000 0.218 182 P C 0.991 178.403 177.300 0.188 0.000 1.146 182 P CA 1.100 64.273 63.100 0.122 0.000 0.820 182 P CB 0.142 31.886 31.700 0.075 0.000 0.778 183 E N -0.866 119.417 120.200 0.139 0.000 2.086 183 E HA -0.102 4.248 4.350 -0.001 0.000 0.190 183 E C 2.149 178.851 176.600 0.169 0.000 0.975 183 E CA 0.871 57.348 56.400 0.129 0.000 0.813 183 E CB -0.801 28.950 29.700 0.085 0.000 0.768 183 E HN 0.332 nan 8.360 nan 0.000 0.457 184 Q N -0.332 119.587 119.800 0.200 0.000 2.135 184 Q HA -0.178 4.162 4.340 -0.001 0.000 0.204 184 Q C 1.837 178.092 176.000 0.424 0.000 0.981 184 Q CA 1.307 57.283 55.803 0.289 0.000 0.856 184 Q CB -0.300 28.590 28.738 0.254 0.000 0.902 184 Q HN 0.508 nan 8.270 nan 0.000 0.425 185 W N 1.544 122.931 121.300 0.145 0.000 2.418 185 W HA -0.108 4.551 4.660 -0.001 0.000 0.292 185 W C 1.006 177.641 176.519 0.193 0.000 1.213 185 W CA 0.896 58.300 57.345 0.098 0.000 1.283 185 W CB 0.126 29.548 29.460 -0.063 0.000 1.119 185 W HN 0.006 nan 8.180 nan 0.000 0.542 186 K N 0.546 120.951 120.400 0.008 0.000 2.228 186 K HA -0.095 4.225 4.320 -0.001 0.000 0.202 186 K C 2.355 178.905 176.600 -0.084 0.000 1.051 186 K CA 1.494 57.705 56.287 -0.126 0.000 0.960 186 K CB -0.065 32.449 32.500 0.023 0.000 0.743 186 K HN 0.069 nan 8.250 nan 0.000 0.458 187 S N 0.140 115.841 115.700 0.002 0.000 2.371 187 S HA -0.067 4.403 4.470 -0.001 0.000 0.224 187 S C 0.961 175.476 174.600 -0.142 0.000 1.029 187 S CA 0.351 58.509 58.200 -0.069 0.000 0.978 187 S CB -0.433 62.714 63.200 -0.087 0.000 0.833 187 S HN 0.202 nan 8.310 nan 0.000 0.466 188 H N 1.325 120.366 119.070 -0.049 0.000 2.607 188 H HA 0.302 4.857 4.556 -0.001 0.000 0.367 188 H C 0.960 176.198 175.328 -0.150 0.000 1.181 188 H CA -0.047 55.929 56.048 -0.119 0.000 1.402 188 H CB 0.907 30.519 29.762 -0.249 0.000 1.474 188 H HN 0.242 nan 8.280 nan 0.000 0.596 189 K N 0.899 121.282 120.400 -0.029 0.000 1.973 189 K HA -0.073 4.247 4.320 -0.001 0.000 0.212 189 K C 0.581 177.147 176.600 -0.058 0.000 1.047 189 K CA 1.466 57.720 56.287 -0.054 0.000 0.937 189 K CB 0.128 32.602 32.500 -0.043 0.000 0.721 189 K HN 0.620 nan 8.250 nan 0.000 0.440 190 S N -1.492 114.171 115.700 -0.063 0.000 2.607 190 S HA 0.465 4.935 4.470 -0.001 0.000 0.273 190 S C -1.468 173.107 174.600 -0.042 0.000 1.148 190 S CA -1.078 57.125 58.200 0.006 0.000 0.833 190 S CB 1.008 64.222 63.200 0.024 0.000 1.130 190 S HN 0.088 nan 8.310 nan 0.000 0.470 191 Y N 0.395 120.750 120.300 0.093 0.000 2.409 191 Y HA 0.697 5.246 4.550 -0.001 0.000 0.343 191 Y C 0.233 176.241 175.900 0.181 0.000 0.973 191 Y CA -0.508 57.699 58.100 0.177 0.000 1.064 191 Y CB 2.567 41.220 38.460 0.321 0.000 1.207 191 Y HN 0.786 nan 8.280 nan 0.000 0.452 192 S N 1.709 117.569 115.700 0.267 0.000 2.482 192 S HA 0.435 4.904 4.470 -0.001 0.000 0.303 192 S C -1.210 173.405 174.600 0.023 0.000 1.091 192 S CA -0.682 57.590 58.200 0.122 0.000 1.057 192 S CB 1.335 64.557 63.200 0.036 0.000 1.031 192 S HN 0.760 nan 8.310 nan 0.000 0.485 193 c N 4.413 122.901 118.600 -0.186 0.000 2.281 193 c HA 0.531 5.100 4.570 -0.001 0.000 0.323 193 c C -0.596 173.256 174.090 -0.397 0.000 1.270 193 c CA -0.380 55.589 56.329 -0.599 0.000 1.559 193 c CB -0.751 41.312 42.510 -0.746 0.000 2.239 193 c HN 0.876 nan 8.230 nan 0.000 0.488 194 Q N 4.803 124.370 119.800 -0.389 0.000 2.381 194 Q HA 0.463 4.802 4.340 -0.001 0.000 0.263 194 Q C -0.384 175.472 176.000 -0.240 0.000 1.030 194 Q CA -0.373 55.286 55.803 -0.239 0.000 0.772 194 Q CB 1.925 30.573 28.738 -0.151 0.000 1.232 194 Q HN 0.783 nan 8.270 nan 0.000 0.476 195 V N 0.588 120.373 119.914 -0.215 0.000 2.394 195 V HA 0.589 4.708 4.120 -0.001 0.000 0.282 195 V C -0.355 175.658 176.094 -0.136 0.000 1.031 195 V CA -0.123 62.059 62.300 -0.198 0.000 0.881 195 V CB 1.520 33.199 31.823 -0.240 0.000 0.982 195 V HN 0.585 nan 8.190 nan 0.000 0.451 196 T N 6.393 120.882 114.554 -0.108 0.000 2.794 196 T HA 0.451 4.800 4.350 -0.001 0.000 0.280 196 T C -0.604 174.079 174.700 -0.028 0.000 0.987 196 T CA -0.054 62.009 62.100 -0.063 0.000 0.993 196 T CB 0.294 69.127 68.868 -0.059 0.000 0.939 196 T HN 0.959 nan 8.240 nan 0.000 0.449 197 H N 3.141 122.142 119.070 -0.116 0.000 3.013 197 H HA 0.145 4.700 4.556 -0.001 0.000 0.326 197 H C -0.585 174.709 175.328 -0.056 0.000 0.973 197 H CA -0.389 55.595 56.048 -0.108 0.000 1.369 197 H CB 0.694 30.375 29.762 -0.134 0.000 1.598 197 H HN 0.665 nan 8.280 nan 0.000 0.518 198 E N 3.818 123.748 120.200 -0.450 0.000 2.271 198 E HA -0.205 4.144 4.350 -0.001 0.000 0.223 198 E C 1.065 177.576 176.600 -0.149 0.000 1.223 198 E CA 1.165 57.364 56.400 -0.334 0.000 0.704 198 E CB -1.809 27.631 29.700 -0.434 0.000 1.194 198 E HN 1.163 nan 8.360 nan 0.000 0.375 199 G N -0.938 107.799 108.800 -0.105 0.000 2.328 199 G HA2 -0.377 3.582 3.960 -0.001 0.000 0.256 199 G HA3 -0.377 3.582 3.960 -0.001 0.000 0.256 199 G C 0.420 175.297 174.900 -0.038 0.000 1.014 199 G CA 0.603 45.667 45.100 -0.060 0.000 0.620 199 G HN 0.500 nan 8.290 nan 0.000 0.530 200 S N 0.930 116.613 115.700 -0.028 0.000 2.508 200 S HA 0.655 5.124 4.470 -0.001 0.000 0.284 200 S C 0.055 174.653 174.600 -0.003 0.000 1.192 200 S CA 0.051 58.250 58.200 -0.002 0.000 1.070 200 S CB 1.829 65.046 63.200 0.028 0.000 1.004 200 S HN 0.422 nan 8.310 nan 0.000 0.493 201 T N 2.703 117.248 114.554 -0.015 0.000 2.807 201 T HA 0.514 4.864 4.350 -0.001 0.000 0.279 201 T C -0.491 174.186 174.700 -0.037 0.000 0.993 201 T CA -0.477 61.603 62.100 -0.033 0.000 0.970 201 T CB 1.143 69.986 68.868 -0.042 0.000 0.950 201 T HN 0.321 nan 8.240 nan 0.000 0.441 202 V N 3.128 123.008 119.914 -0.057 0.000 2.513 202 V HA 0.593 4.712 4.120 -0.001 0.000 0.299 202 V C -0.029 176.012 176.094 -0.087 0.000 1.035 202 V CA -0.735 61.528 62.300 -0.062 0.000 0.889 202 V CB 1.781 33.566 31.823 -0.064 0.000 0.988 202 V HN 0.878 nan 8.190 nan 0.000 0.440 203 E N 3.453 123.608 120.200 -0.075 0.000 2.292 203 E HA 0.562 4.912 4.350 -0.001 0.000 0.272 203 E C -1.508 175.049 176.600 -0.072 0.000 0.881 203 E CA -0.864 55.484 56.400 -0.086 0.000 0.754 203 E CB 1.772 31.432 29.700 -0.066 0.000 1.201 203 E HN 0.456 nan 8.360 nan 0.000 0.425 204 K N 1.891 122.241 120.400 -0.084 0.000 2.426 204 K HA 0.555 4.875 4.320 -0.001 0.000 0.251 204 K C -1.082 175.505 176.600 -0.022 0.000 0.941 204 K CA -0.749 55.503 56.287 -0.059 0.000 0.808 204 K CB 2.183 34.633 32.500 -0.082 0.000 1.265 204 K HN 0.570 nan 8.250 nan 0.000 0.432 205 T N 0.167 114.730 114.554 0.015 0.000 2.906 205 T HA 0.642 4.991 4.350 -0.001 0.000 0.295 205 T C -0.586 174.181 174.700 0.111 0.000 1.061 205 T CA -0.799 61.346 62.100 0.075 0.000 1.000 205 T CB 1.805 70.708 68.868 0.058 0.000 1.103 205 T HN 0.396 nan 8.240 nan 0.000 0.486 206 V N -1.296 118.739 119.914 0.201 0.000 3.007 206 V HA 1.063 5.182 4.120 -0.001 0.000 0.311 206 V C -0.798 175.448 176.094 0.254 0.000 1.120 206 V CA -1.292 61.158 62.300 0.250 0.000 0.980 206 V CB 1.428 33.462 31.823 0.352 0.000 1.033 206 V HN 1.222 nan 8.190 nan 0.000 0.429 207 A N 2.838 125.777 122.820 0.199 0.000 2.413 207 A HA 0.994 5.313 4.320 -0.001 0.000 0.307 207 A C -2.147 175.434 177.584 -0.004 0.000 1.087 207 A CA -1.627 50.431 52.037 0.036 0.000 0.750 207 A CB 1.483 20.497 19.000 0.023 0.000 1.296 207 A HN 0.704 nan 8.150 nan 0.000 0.423 208 P HA -0.042 nan 4.420 nan 0.000 0.208 208 P C 1.005 178.334 177.300 0.048 0.000 1.200 208 P CA 1.892 64.801 63.100 -0.319 0.000 0.924 208 P CB -0.518 30.875 31.700 -0.512 0.000 0.774 209 T N 0.000 114.553 114.554 -0.002 0.000 3.816 209 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 209 T CA 0.000 62.126 62.100 0.043 0.000 1.349 209 T CB 0.000 68.877 68.868 0.015 0.000 0.612 209 T HN 0.000 nan 8.240 nan 0.000 0.658