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 1e6j_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGAE LARPGASVKM SCKASGYTFT SYTMHWVKQR PGQGLEWIGY DATA SEQUENCE INPSSGYSNY NQKFKDKATL TADKSSSTAY MQLSSLTSED SAVYYCSRPV DATA SEQUENCE VRLGYNFDYW GQGSTLTVSS AKTTPPSVYP LAPGSAAQTN SMVTLGCLVK DATA SEQUENCE GYFPEPVTVT WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV PSSTWPSETV DATA SEQUENCE TCNVAHPASS TKVDKKIVP 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 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.612 176.600 0.019 0.000 1.382 1 E CA 0.000 56.427 56.400 0.044 0.000 0.976 1 E CB 0.000 29.722 29.700 0.037 0.000 0.812 2 V N 2.848 122.748 119.914 -0.023 0.000 2.383 2 V HA 0.334 4.453 4.120 -0.001 0.000 0.275 2 V C 0.005 176.061 176.094 -0.064 0.000 1.036 2 V CA -0.231 61.972 62.300 -0.162 0.000 0.889 2 V CB 1.306 32.691 31.823 -0.729 0.000 0.985 2 V HN 0.510 nan 8.190 nan 0.000 0.459 3 Q N 4.763 124.569 119.800 0.011 0.000 2.397 3 Q HA 0.733 5.072 4.340 -0.001 0.000 0.275 3 Q C -1.455 174.582 176.000 0.062 0.000 1.090 3 Q CA -0.798 55.037 55.803 0.052 0.000 0.809 3 Q CB 3.198 31.965 28.738 0.047 0.000 1.362 3 Q HN 0.589 nan 8.270 nan 0.000 0.431 4 L N 2.247 123.510 121.223 0.067 0.000 2.415 4 L HA 0.371 4.710 4.340 -0.001 0.000 0.268 4 L C -0.964 175.929 176.870 0.039 0.000 0.984 4 L CA -0.662 54.208 54.840 0.050 0.000 0.853 4 L CB 1.870 43.954 42.059 0.042 0.000 1.215 4 L HN 0.495 nan 8.230 nan 0.000 0.419 5 Q N 3.326 123.135 119.800 0.014 0.000 2.398 5 Q HA 0.323 4.662 4.340 -0.001 0.000 0.251 5 Q C -0.804 175.195 176.000 -0.002 0.000 0.999 5 Q CA -0.157 55.651 55.803 0.008 0.000 0.874 5 Q CB 1.117 29.852 28.738 -0.006 0.000 1.215 5 Q HN 0.467 nan 8.270 nan 0.000 0.470 6 Q N 1.198 121.006 119.800 0.014 0.000 2.256 6 Q HA 0.411 4.750 4.340 -0.001 0.000 0.232 6 Q C -0.016 175.991 176.000 0.012 0.000 0.965 6 Q CA -0.429 55.388 55.803 0.023 0.000 0.908 6 Q CB 1.121 29.887 28.738 0.047 0.000 1.209 6 Q HN 0.848 nan 8.270 nan 0.000 0.489 7 S N -0.221 115.490 115.700 0.019 0.000 2.617 7 S HA 0.397 4.866 4.470 -0.001 0.000 0.259 7 S C 0.522 175.124 174.600 0.004 0.000 1.301 7 S CA -0.552 57.649 58.200 0.002 0.000 0.984 7 S CB 0.522 63.722 63.200 -0.000 0.000 0.954 7 S HN 0.702 nan 8.310 nan 0.000 0.572 8 G N -0.427 108.369 108.800 -0.007 0.000 2.653 8 G HA2 0.520 4.479 3.960 -0.001 0.000 0.265 8 G HA3 0.520 4.479 3.960 -0.001 0.000 0.265 8 G C 0.177 175.069 174.900 -0.012 0.000 1.237 8 G CA -0.546 44.545 45.100 -0.015 0.000 0.946 8 G HN 1.192 nan 8.290 nan 0.000 0.522 9 A N -0.566 122.238 122.820 -0.026 0.000 2.425 9 A HA 0.521 4.840 4.320 -0.001 0.000 0.242 9 A C 0.283 177.856 177.584 -0.017 0.000 1.077 9 A CA 0.120 52.142 52.037 -0.025 0.000 0.781 9 A CB 0.291 19.261 19.000 -0.051 0.000 1.020 9 A HN 0.536 nan 8.150 nan 0.000 0.494 10 E N -0.366 119.833 120.200 -0.002 0.000 2.312 10 E HA 0.601 4.950 4.350 -0.001 0.000 0.267 10 E C -1.691 174.919 176.600 0.016 0.000 0.894 10 E CA -0.723 55.681 56.400 0.007 0.000 0.773 10 E CB 2.156 31.864 29.700 0.014 0.000 1.241 10 E HN 0.468 nan 8.360 nan 0.000 0.432 11 L N 1.081 122.321 121.223 0.028 0.000 2.482 11 L HA 0.699 5.038 4.340 -0.001 0.000 0.269 11 L C -1.726 175.187 176.870 0.071 0.000 0.967 11 L CA -0.294 54.583 54.840 0.063 0.000 0.851 11 L CB 1.450 43.552 42.059 0.071 0.000 1.242 11 L HN 0.606 nan 8.230 nan 0.000 0.404 12 A N 4.615 127.482 122.820 0.078 0.000 2.539 12 A HA 0.818 5.137 4.320 -0.001 0.000 0.296 12 A C -0.711 176.913 177.584 0.067 0.000 1.073 12 A CA -0.871 51.202 52.037 0.060 0.000 0.700 12 A CB 1.429 20.449 19.000 0.034 0.000 1.296 12 A HN 0.691 nan 8.150 nan 0.000 0.405 13 R N 0.661 121.191 120.500 0.050 0.000 2.679 13 R HA 0.281 4.620 4.340 -0.001 0.000 0.268 13 R C -2.446 173.875 176.300 0.036 0.000 1.044 13 R CA -1.031 55.095 56.100 0.042 0.000 1.105 13 R CB -0.038 30.278 30.300 0.027 0.000 0.989 13 R HN 0.392 nan 8.270 nan 0.000 0.447 14 P HA 0.034 nan 4.420 nan 0.000 0.271 14 P C 0.391 177.703 177.300 0.020 0.000 1.226 14 P CA 0.737 63.856 63.100 0.031 0.000 0.765 14 P CB 0.932 32.649 31.700 0.029 0.000 0.835 15 G N 1.780 110.591 108.800 0.018 0.000 2.213 15 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.226 15 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.226 15 G C 0.536 175.438 174.900 0.003 0.000 0.992 15 G CA 0.085 45.191 45.100 0.009 0.000 0.632 15 G HN 0.797 nan 8.290 nan 0.000 0.511 16 A N -0.024 122.799 122.820 0.005 0.000 2.445 16 A HA 0.927 5.246 4.320 -0.001 0.000 0.270 16 A C 0.963 178.539 177.584 -0.013 0.000 1.495 16 A CA 1.066 53.101 52.037 -0.002 0.000 0.840 16 A CB 0.414 19.416 19.000 0.004 0.000 1.472 16 A HN 1.976 nan 8.150 nan 0.000 0.541 17 S N -2.789 112.898 115.700 -0.021 0.000 2.704 17 S HA 0.769 5.239 4.470 -0.001 0.000 0.296 17 S C -0.894 173.680 174.600 -0.044 0.000 1.138 17 S CA -0.190 57.985 58.200 -0.041 0.000 0.875 17 S CB 1.191 64.362 63.200 -0.048 0.000 1.151 17 S HN 2.011 nan 8.310 nan 0.000 0.500 18 V N -0.075 119.796 119.914 -0.071 0.000 3.147 18 V HA 0.735 4.854 4.120 -0.001 0.000 0.299 18 V C -2.066 173.968 176.094 -0.101 0.000 1.302 18 V CA -0.627 61.631 62.300 -0.070 0.000 1.015 18 V CB 2.194 33.976 31.823 -0.068 0.000 1.086 18 V HN 1.156 nan 8.190 nan 0.000 0.437 19 K N 5.865 126.224 120.400 -0.068 0.000 2.579 19 K HA 0.641 4.960 4.320 -0.001 0.000 0.250 19 K C -0.880 175.700 176.600 -0.033 0.000 0.952 19 K CA -0.620 55.632 56.287 -0.057 0.000 0.857 19 K CB 1.582 34.089 32.500 0.012 0.000 1.123 19 K HN 0.797 nan 8.250 nan 0.000 0.433 20 M N 1.632 121.167 119.600 -0.107 0.000 2.267 20 M HA 0.301 4.780 4.480 -0.001 0.000 0.303 20 M C 0.094 176.368 176.300 -0.043 0.000 1.164 20 M CA -0.331 54.934 55.300 -0.058 0.000 1.060 20 M CB 1.745 34.310 32.600 -0.059 0.000 1.455 20 M HN 0.731 nan 8.290 nan 0.000 0.483 21 S N -0.415 115.281 115.700 -0.007 0.000 2.627 21 S HA 0.761 5.230 4.470 -0.001 0.000 0.283 21 S C -1.385 173.237 174.600 0.036 0.000 1.127 21 S CA -0.986 57.124 58.200 -0.150 0.000 0.863 21 S CB 1.983 64.942 63.200 -0.401 0.000 1.121 21 S HN 0.938 nan 8.310 nan 0.000 0.479 22 C N 1.948 121.226 119.300 -0.036 0.000 2.789 22 C HA 0.609 5.068 4.460 -0.001 0.000 0.367 22 C C -0.831 174.118 174.990 -0.069 0.000 1.062 22 C CA -0.449 58.560 59.018 -0.015 0.000 1.297 22 C CB 0.026 27.749 27.740 -0.029 0.000 1.794 22 C HN 1.068 nan 8.230 nan 0.000 0.474 23 K N 4.532 124.881 120.400 -0.084 0.000 2.267 23 K HA 0.665 4.984 4.320 -0.001 0.000 0.282 23 K C 0.254 176.812 176.600 -0.070 0.000 1.078 23 K CA 0.002 56.219 56.287 -0.117 0.000 0.903 23 K CB 1.009 33.444 32.500 -0.110 0.000 1.111 23 K HN 0.868 nan 8.250 nan 0.000 0.475 24 A N 2.879 125.646 122.820 -0.088 0.000 2.302 24 A HA 0.568 4.887 4.320 -0.001 0.000 0.285 24 A C -0.680 176.847 177.584 -0.095 0.000 1.105 24 A CA -0.401 51.646 52.037 0.017 0.000 0.816 24 A CB 0.696 19.819 19.000 0.206 0.000 1.067 24 A HN 0.817 nan 8.150 nan 0.000 0.489 25 S N -0.755 114.931 115.700 -0.024 0.000 2.547 25 S HA 0.659 5.128 4.470 -0.001 0.000 0.270 25 S C 0.236 174.847 174.600 0.019 0.000 1.150 25 S CA 0.109 58.270 58.200 -0.066 0.000 0.850 25 S CB 1.015 64.190 63.200 -0.041 0.000 1.118 25 S HN 2.621 nan 8.310 nan 0.000 0.461 26 G N 0.189 108.981 108.800 -0.013 0.000 2.141 26 G HA2 -0.073 3.886 3.960 -0.001 0.000 0.242 26 G HA3 -0.073 3.886 3.960 -0.001 0.000 0.242 26 G C -0.307 174.666 174.900 0.121 0.000 0.982 26 G CA 1.025 46.151 45.100 0.043 0.000 0.662 26 G HN 2.242 nan 8.290 nan 0.000 0.527 27 Y N -2.825 117.449 120.300 -0.044 0.000 2.741 27 Y HA 0.645 5.194 4.550 -0.002 0.000 0.339 27 Y C -0.121 175.824 175.900 0.075 0.000 1.226 27 Y CA -0.872 57.220 58.100 -0.014 0.000 1.072 27 Y CB 0.240 38.620 38.460 -0.134 0.000 1.331 27 Y HN 0.202 nan 8.280 nan 0.000 0.453 28 T N 4.054 118.692 114.554 0.140 0.000 2.775 28 T HA 0.058 4.407 4.350 -0.001 0.000 0.281 28 T C 0.684 175.432 174.700 0.080 0.000 0.908 28 T CA 0.033 62.181 62.100 0.081 0.000 1.123 28 T CB -0.382 68.581 68.868 0.160 0.000 0.879 28 T HN 0.618 nan 8.240 nan 0.000 0.547 29 F N 4.102 123.845 119.950 -0.345 0.000 2.063 29 F HA -0.270 4.256 4.527 -0.001 0.000 0.298 29 F C 2.557 178.407 175.800 0.083 0.000 1.105 29 F CA 2.430 60.286 58.000 -0.239 0.000 1.215 29 F CB -0.857 38.019 39.000 -0.208 0.000 0.972 29 F HN 0.607 nan 8.300 nan 0.000 0.483 30 T N -3.169 111.390 114.554 0.009 0.000 3.035 30 T HA -0.074 4.275 4.350 -0.001 0.000 0.268 30 T C 2.001 176.672 174.700 -0.048 0.000 1.109 30 T CA 1.105 63.160 62.100 -0.075 0.000 1.119 30 T CB -0.594 68.282 68.868 0.012 0.000 0.900 30 T HN 0.236 nan 8.240 nan 0.000 0.503 31 S N 0.244 115.964 115.700 0.034 0.000 2.489 31 S HA 0.199 4.668 4.470 -0.001 0.000 0.228 31 S C -0.165 174.262 174.600 -0.288 0.000 0.995 31 S CA 0.233 58.367 58.200 -0.110 0.000 0.934 31 S CB -0.216 62.910 63.200 -0.124 0.000 0.771 31 S HN 0.643 nan 8.310 nan 0.000 0.522 32 Y N 0.809 121.114 120.300 0.007 0.000 2.659 32 Y HA 0.471 5.021 4.550 -0.001 0.000 0.333 32 Y C 0.718 176.554 175.900 -0.107 0.000 1.064 32 Y CA -1.431 56.651 58.100 -0.030 0.000 1.141 32 Y CB 0.609 39.026 38.460 -0.072 0.000 1.316 32 Y HN -0.130 nan 8.280 nan 0.000 0.509 33 T N -1.106 113.499 114.554 0.085 0.000 2.927 33 T HA 0.642 4.991 4.350 -0.001 0.000 0.281 33 T C -0.714 173.946 174.700 -0.068 0.000 0.998 33 T CA -0.796 61.274 62.100 -0.049 0.000 1.019 33 T CB 1.480 70.337 68.868 -0.018 0.000 1.061 33 T HN 0.463 nan 8.240 nan 0.000 0.518 34 M N 1.912 121.439 119.600 -0.121 0.000 2.259 34 M HA 0.385 4.865 4.480 -0.001 0.000 0.304 34 M C -1.154 175.070 176.300 -0.127 0.000 1.019 34 M CA -0.443 54.803 55.300 -0.091 0.000 0.922 34 M CB 1.269 33.850 32.600 -0.031 0.000 1.600 34 M HN 0.752 nan 8.290 nan 0.000 0.433 35 H N 2.178 121.154 119.070 -0.156 0.000 2.595 35 H HA 0.495 5.050 4.556 -0.001 0.000 0.346 35 H C -1.470 173.650 175.328 -0.347 0.000 1.181 35 H CA -0.378 55.634 56.048 -0.059 0.000 1.242 35 H CB 1.355 31.238 29.762 0.203 0.000 1.652 35 H HN 0.680 nan 8.280 nan 0.000 0.548 36 W N 0.613 121.874 121.300 -0.066 0.000 2.785 36 W HA 0.467 5.126 4.660 -0.002 0.000 0.333 36 W C -1.010 175.477 176.519 -0.052 0.000 1.062 36 W CA -0.484 56.834 57.345 -0.046 0.000 1.233 36 W CB 1.668 31.078 29.460 -0.083 0.000 1.413 36 W HN 0.160 nan 8.180 nan 0.000 0.489 37 V N 2.674 122.788 119.914 0.335 0.000 2.735 37 V HA 0.473 4.592 4.120 -0.001 0.000 0.310 37 V C -0.449 175.873 176.094 0.379 0.000 1.061 37 V CA -1.550 60.952 62.300 0.336 0.000 0.913 37 V CB 1.840 33.914 31.823 0.418 0.000 1.005 37 V HN 0.432 nan 8.190 nan 0.000 0.428 38 K N 3.115 123.661 120.400 0.244 0.000 2.164 38 K HA 0.621 4.940 4.320 -0.001 0.000 0.258 38 K C -0.783 175.858 176.600 0.068 0.000 0.951 38 K CA -0.562 55.758 56.287 0.055 0.000 0.844 38 K CB 1.567 34.090 32.500 0.038 0.000 1.099 38 K HN 0.780 nan 8.250 nan 0.000 0.435 39 Q N 4.482 124.250 119.800 -0.054 0.000 2.397 39 Q HA 0.271 4.610 4.340 -0.001 0.000 0.260 39 Q C -1.434 174.543 176.000 -0.038 0.000 1.002 39 Q CA -0.643 55.181 55.803 0.034 0.000 0.716 39 Q CB 1.252 30.098 28.738 0.180 0.000 1.258 39 Q HN 0.546 nan 8.270 nan 0.000 0.477 40 R N 3.531 124.032 120.500 0.001 0.000 2.589 40 R HA 0.521 4.860 4.340 -0.001 0.000 0.293 40 R C -2.417 173.899 176.300 0.027 0.000 0.963 40 R CA -2.049 54.055 56.100 0.007 0.000 0.905 40 R CB 1.525 31.844 30.300 0.032 0.000 1.144 40 R HN 0.494 nan 8.270 nan 0.000 0.459 41 P HA 0.002 nan 4.420 nan 0.000 0.267 41 P C 0.321 177.641 177.300 0.034 0.000 1.209 41 P CA 0.622 63.741 63.100 0.031 0.000 0.763 41 P CB 0.990 32.712 31.700 0.036 0.000 0.816 42 G N 3.420 112.238 108.800 0.030 0.000 2.213 42 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.236 42 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.236 42 G C 0.144 175.064 174.900 0.032 0.000 0.991 42 G CA 0.317 45.434 45.100 0.029 0.000 0.629 42 G HN 0.697 nan 8.290 nan 0.000 0.517 43 Q N -0.551 119.272 119.800 0.039 0.000 2.507 43 Q HA 0.517 4.856 4.340 -0.001 0.000 0.317 43 Q C 0.480 176.514 176.000 0.057 0.000 0.798 43 Q CA -0.306 55.526 55.803 0.049 0.000 1.063 43 Q CB 0.226 29.000 28.738 0.060 0.000 1.410 43 Q HN 1.007 nan 8.270 nan 0.000 0.386 44 G N 1.982 110.807 108.800 0.042 0.000 2.305 44 G HA2 0.367 4.327 3.960 -0.001 0.000 0.243 44 G HA3 0.367 4.327 3.960 -0.001 0.000 0.243 44 G C 0.202 175.134 174.900 0.054 0.000 1.288 44 G CA -0.196 44.929 45.100 0.042 0.000 0.901 44 G HN 0.564 nan 8.290 nan 0.000 0.516 45 L N 0.479 121.751 121.223 0.082 0.000 2.626 45 L HA -0.147 4.192 4.340 -0.001 0.000 0.619 45 L C -0.237 176.731 176.870 0.164 0.000 1.001 45 L CA 0.421 55.330 54.840 0.115 0.000 1.326 45 L CB -1.021 41.070 42.059 0.054 0.000 1.890 45 L HN 0.686 nan 8.230 nan 0.000 0.909 46 E N 2.298 122.640 120.200 0.236 0.000 2.275 46 E HA 0.276 4.625 4.350 -0.001 0.000 0.270 46 E C -1.128 175.710 176.600 0.396 0.000 0.882 46 E CA -0.814 55.779 56.400 0.322 0.000 0.758 46 E CB 2.200 32.139 29.700 0.399 0.000 1.195 46 E HN 0.388 nan 8.360 nan 0.000 0.419 47 W N 5.010 126.441 121.300 0.218 0.000 2.311 47 W HA 0.256 4.915 4.660 -0.002 0.000 0.310 47 W C 0.122 176.826 176.519 0.310 0.000 1.274 47 W CA -0.036 57.434 57.345 0.208 0.000 1.215 47 W CB 0.395 29.933 29.460 0.130 0.000 1.227 47 W HN 0.639 nan 8.180 nan 0.000 0.523 48 I N 4.478 124.938 120.570 -0.183 0.000 2.512 48 I HA 0.333 4.502 4.170 -0.001 0.000 0.247 48 I C 1.449 177.317 176.117 -0.415 0.000 1.094 48 I CA 0.946 62.129 61.300 -0.196 0.000 1.427 48 I CB -0.516 37.317 38.000 -0.278 0.000 1.149 48 I HN 0.559 nan 8.210 nan 0.000 0.438 49 G N -0.325 107.862 108.800 -1.021 0.000 2.327 49 G HA2 0.354 4.313 3.960 -0.001 0.000 0.291 49 G HA3 0.354 4.313 3.960 -0.001 0.000 0.291 49 G C -2.072 172.510 174.900 -0.530 0.000 1.290 49 G CA -0.361 44.142 45.100 -0.995 0.000 0.857 49 G HN 0.065 nan 8.290 nan 0.000 0.520 50 Y N -1.450 118.583 120.300 -0.446 0.000 2.597 50 Y HA 0.880 5.429 4.550 -0.001 0.000 0.340 50 Y C -1.485 174.236 175.900 -0.298 0.000 1.097 50 Y CA -2.990 54.899 58.100 -0.351 0.000 1.037 50 Y CB 1.069 39.139 38.460 -0.650 0.000 1.305 50 Y HN 0.969 nan 8.280 nan 0.000 0.463 51 I N 2.513 122.958 120.570 -0.208 0.000 2.646 51 I HA 0.491 4.661 4.170 -0.001 0.000 0.299 51 I C -1.107 174.846 176.117 -0.274 0.000 1.036 51 I CA -0.766 60.379 61.300 -0.257 0.000 1.074 51 I CB 1.807 39.769 38.000 -0.064 0.000 1.258 51 I HN 0.790 nan 8.210 nan 0.000 0.430 52 N N 7.677 126.234 118.700 -0.238 0.000 2.485 52 N HA 0.341 5.080 4.740 -0.001 0.000 0.243 52 N C -2.231 173.207 175.510 -0.121 0.000 0.987 52 N CA -1.881 51.065 53.050 -0.173 0.000 0.940 52 N CB 1.892 40.314 38.487 -0.108 0.000 1.122 52 N HN 0.336 nan 8.380 nan 0.000 0.509 53 P HA -0.215 nan 4.420 nan 0.000 0.217 53 P C 1.346 178.615 177.300 -0.052 0.000 1.162 53 P CA 1.935 64.923 63.100 -0.186 0.000 0.901 53 P CB 0.241 31.622 31.700 -0.532 0.000 0.793 54 S N -0.735 114.931 115.700 -0.058 0.000 2.345 54 S HA -0.141 4.328 4.470 -0.001 0.000 0.220 54 S C 2.111 176.710 174.600 -0.001 0.000 1.031 54 S CA 1.714 59.906 58.200 -0.014 0.000 0.996 54 S CB -1.673 61.513 63.200 -0.023 0.000 0.882 54 S HN 0.270 nan 8.310 nan 0.000 0.445 55 S N 0.797 116.492 115.700 -0.008 0.000 2.470 55 S HA 0.368 4.837 4.470 -0.001 0.000 0.225 55 S C 1.793 176.414 174.600 0.036 0.000 1.006 55 S CA 0.605 58.812 58.200 0.010 0.000 0.934 55 S CB -0.832 62.372 63.200 0.006 0.000 0.778 55 S HN 1.498 nan 8.310 nan 0.000 0.517 56 G N 0.292 109.109 108.800 0.027 0.000 2.155 56 G HA2 -0.332 3.627 3.960 -0.001 0.000 0.257 56 G HA3 -0.332 3.627 3.960 -0.001 0.000 0.257 56 G C -0.144 174.785 174.900 0.048 0.000 0.983 56 G CA 0.407 45.527 45.100 0.033 0.000 0.676 56 G HN 0.715 nan 8.290 nan 0.000 0.528 57 Y N 2.525 122.769 120.300 -0.093 0.000 2.377 57 Y HA 0.505 5.055 4.550 0.000 0.000 0.330 57 Y C 0.608 176.392 175.900 -0.193 0.000 1.108 57 Y CA -0.802 57.227 58.100 -0.117 0.000 1.308 57 Y CB 1.029 39.419 38.460 -0.116 0.000 1.216 57 Y HN 0.508 nan 8.280 nan 0.000 0.518 58 S N 6.175 121.374 115.700 -0.834 0.000 2.502 58 S HA 0.434 4.903 4.470 -0.001 0.000 0.304 58 S C -1.037 172.816 174.600 -1.245 0.000 1.097 58 S CA -1.089 56.567 58.200 -0.908 0.000 1.045 58 S CB 1.381 64.189 63.200 -0.652 0.000 1.019 58 S HN 0.823 nan 8.310 nan 0.000 0.481 59 N N 2.022 120.169 118.700 -0.921 0.000 2.399 59 N HA 0.418 5.157 4.740 -0.001 0.000 0.280 59 N C -1.711 173.610 175.510 -0.316 0.000 1.008 59 N CA -0.362 52.413 53.050 -0.457 0.000 0.894 59 N CB 1.101 39.633 38.487 0.075 0.000 1.273 59 N HN 0.633 nan 8.380 nan 0.000 0.486 60 Y N 0.812 121.170 120.300 0.096 0.000 2.568 60 Y HA 0.300 4.850 4.550 -0.001 0.000 0.327 60 Y C 0.690 176.722 175.900 0.219 0.000 1.163 60 Y CA -1.050 57.104 58.100 0.090 0.000 1.219 60 Y CB 0.556 39.049 38.460 0.055 0.000 1.308 60 Y HN 0.497 nan 8.280 nan 0.000 0.503 61 N N 1.421 120.380 118.700 0.433 0.000 2.458 61 N HA -0.012 4.727 4.740 -0.001 0.000 0.270 61 N C 0.812 176.502 175.510 0.300 0.000 1.102 61 N CA 0.080 53.397 53.050 0.443 0.000 0.967 61 N CB 1.359 40.168 38.487 0.538 0.000 1.078 61 N HN 0.728 nan 8.380 nan 0.000 0.471 62 Q N 3.641 123.573 119.800 0.219 0.000 2.182 62 Q HA -0.271 4.068 4.340 -0.001 0.000 0.213 62 Q C 1.502 177.528 176.000 0.044 0.000 1.000 62 Q CA 2.106 57.986 55.803 0.129 0.000 0.889 62 Q CB -0.085 28.712 28.738 0.098 0.000 0.932 62 Q HN 0.765 nan 8.270 nan 0.000 0.415 63 K N -1.339 119.039 120.400 -0.037 0.000 2.103 63 K HA -0.141 4.179 4.320 -0.001 0.000 0.207 63 K C 0.688 177.072 176.600 -0.360 0.000 1.048 63 K CA 1.318 57.452 56.287 -0.254 0.000 0.930 63 K CB -0.103 32.131 32.500 -0.443 0.000 0.716 63 K HN 0.240 nan 8.250 nan 0.000 0.444 64 F N 1.590 121.574 119.950 0.056 0.000 2.660 64 F HA 0.228 4.754 4.527 -0.002 0.000 0.302 64 F C 0.213 175.957 175.800 -0.094 0.000 1.103 64 F CA -0.160 57.836 58.000 -0.006 0.000 1.340 64 F CB 0.161 39.164 39.000 0.004 0.000 1.048 64 F HN -0.256 nan 8.300 nan 0.000 0.551 65 K N 1.041 121.473 120.400 0.053 0.000 2.355 65 K HA -0.024 4.295 4.320 -0.001 0.000 0.270 65 K C 0.275 176.834 176.600 -0.067 0.000 1.003 65 K CA 0.239 56.506 56.287 -0.034 0.000 0.957 65 K CB 0.148 32.668 32.500 0.033 0.000 0.939 65 K HN 0.175 nan 8.250 nan 0.000 0.482 66 D N 1.716 122.039 120.400 -0.129 0.000 2.699 66 D HA -0.187 4.452 4.640 -0.001 0.000 0.239 66 D C 0.362 176.613 176.300 -0.081 0.000 1.136 66 D CA 1.136 55.079 54.000 -0.096 0.000 0.668 66 D CB -0.238 40.535 40.800 -0.045 0.000 1.060 66 D HN 0.514 nan 8.370 nan 0.000 0.429 67 K N -0.731 119.595 120.400 -0.122 0.000 3.130 67 K HA 0.284 4.603 4.320 -0.001 0.000 0.201 67 K C -0.524 175.979 176.600 -0.161 0.000 1.858 67 K CA 0.925 57.169 56.287 -0.072 0.000 1.442 67 K CB 0.354 32.890 32.500 0.059 0.000 2.171 67 K HN 0.130 nan 8.250 nan 0.000 0.617 68 A N 0.439 123.104 122.820 -0.257 0.000 2.312 68 A HA 0.727 5.046 4.320 -0.001 0.000 0.328 68 A C -0.998 176.266 177.584 -0.533 0.000 1.158 68 A CA -0.121 51.693 52.037 -0.373 0.000 0.821 68 A CB 1.119 19.915 19.000 -0.339 0.000 1.170 68 A HN 0.173 nan 8.150 nan 0.000 0.490 69 T N 2.629 116.982 114.554 -0.334 0.000 3.186 69 T HA 0.407 4.756 4.350 -0.001 0.000 0.320 69 T C -0.651 174.026 174.700 -0.039 0.000 0.955 69 T CA -0.238 61.761 62.100 -0.168 0.000 1.030 69 T CB 0.281 69.064 68.868 -0.142 0.000 1.013 69 T HN 0.499 nan 8.240 nan 0.000 0.454 70 L N 3.505 124.829 121.223 0.168 0.000 2.334 70 L HA 0.810 5.149 4.340 -0.001 0.000 0.277 70 L C 0.780 177.686 176.870 0.060 0.000 1.075 70 L CA -0.653 54.215 54.840 0.047 0.000 0.804 70 L CB 1.221 43.306 42.059 0.044 0.000 1.174 70 L HN 0.759 nan 8.230 nan 0.000 0.438 71 T N -0.564 114.046 114.554 0.093 0.000 2.843 71 T HA 0.864 5.213 4.350 -0.001 0.000 0.302 71 T C -0.905 173.933 174.700 0.231 0.000 1.232 71 T CA -0.813 61.352 62.100 0.108 0.000 1.009 71 T CB 2.256 71.146 68.868 0.037 0.000 1.254 71 T HN 0.785 nan 8.240 nan 0.000 0.504 72 A N 0.543 123.494 122.820 0.219 0.000 2.515 72 A HA 0.770 5.089 4.320 -0.001 0.000 0.298 72 A C -1.673 176.081 177.584 0.282 0.000 1.059 72 A CA -0.779 51.469 52.037 0.352 0.000 0.698 72 A CB 1.895 21.096 19.000 0.335 0.000 1.289 72 A HN 0.961 nan 8.150 nan 0.000 0.404 73 D N 0.867 121.459 120.400 0.320 0.000 2.440 73 D HA 0.393 5.032 4.640 -0.001 0.000 0.252 73 D C 0.849 177.224 176.300 0.126 0.000 1.180 73 D CA -0.405 53.697 54.000 0.171 0.000 0.894 73 D CB 0.836 41.721 40.800 0.143 0.000 1.111 73 D HN 0.461 nan 8.370 nan 0.000 0.544 74 K N 0.679 121.187 120.400 0.181 0.000 2.020 74 K HA -0.170 4.149 4.320 -0.001 0.000 0.212 74 K C 1.906 178.524 176.600 0.030 0.000 1.050 74 K CA 1.677 58.075 56.287 0.185 0.000 0.929 74 K CB -0.141 32.450 32.500 0.152 0.000 0.714 74 K HN 0.440 nan 8.250 nan 0.000 0.443 75 S N 0.734 116.442 115.700 0.013 0.000 2.440 75 S HA -0.127 4.342 4.470 -0.001 0.000 0.238 75 S C 1.828 176.393 174.600 -0.059 0.000 1.010 75 S CA 1.540 59.729 58.200 -0.018 0.000 0.972 75 S CB -0.249 62.948 63.200 -0.006 0.000 0.774 75 S HN 0.345 nan 8.310 nan 0.000 0.501 76 S N -0.647 114.998 115.700 -0.091 0.000 2.701 76 S HA 0.393 4.862 4.470 -0.001 0.000 0.242 76 S C 0.429 174.862 174.600 -0.279 0.000 1.025 76 S CA 0.046 58.172 58.200 -0.124 0.000 1.016 76 S CB -0.064 63.111 63.200 -0.041 0.000 0.977 76 S HN 0.297 nan 8.310 nan 0.000 0.546 77 S N 1.245 116.647 115.700 -0.497 0.000 3.549 77 S HA -0.128 4.341 4.470 -0.001 0.000 0.366 77 S C -0.048 173.889 174.600 -1.104 0.000 1.012 77 S CA 1.049 58.543 58.200 -1.176 0.000 1.141 77 S CB -2.162 60.592 63.200 -0.743 0.000 0.910 77 S HN 0.791 nan 8.310 nan 0.000 0.471 78 T N 1.268 115.431 114.554 -0.651 0.000 2.861 78 T HA 0.723 5.072 4.350 -0.001 0.000 0.287 78 T C -0.054 174.684 174.700 0.064 0.000 1.003 78 T CA -0.011 61.921 62.100 -0.279 0.000 0.977 78 T CB 1.948 70.688 68.868 -0.213 0.000 0.996 78 T HN 0.529 nan 8.240 nan 0.000 0.448 79 A N 2.635 125.544 122.820 0.148 0.000 2.304 79 A HA 0.782 5.102 4.320 -0.001 0.000 0.323 79 A C -1.515 176.221 177.584 0.252 0.000 1.195 79 A CA -0.617 51.663 52.037 0.405 0.000 0.826 79 A CB 0.447 19.758 19.000 0.518 0.000 1.184 79 A HN 0.768 nan 8.150 nan 0.000 0.496 80 Y N 1.422 121.840 120.300 0.195 0.000 2.393 80 Y HA 0.582 5.131 4.550 -0.002 0.000 0.341 80 Y C 0.201 175.977 175.900 -0.207 0.000 0.988 80 Y CA -0.978 57.138 58.100 0.027 0.000 1.078 80 Y CB 1.944 40.397 38.460 -0.011 0.000 1.203 80 Y HN 0.578 nan 8.280 nan 0.000 0.453 81 M N 4.151 123.513 119.600 -0.398 0.000 2.125 81 M HA 0.310 4.789 4.480 -0.001 0.000 0.321 81 M C -1.393 174.625 176.300 -0.471 0.000 0.983 81 M CA -0.426 54.412 55.300 -0.770 0.000 0.934 81 M CB 1.548 33.052 32.600 -1.826 0.000 1.542 81 M HN 0.879 nan 8.290 nan 0.000 0.424 82 Q N 4.961 124.561 119.800 -0.333 0.000 2.307 82 Q HA 0.626 4.965 4.340 -0.001 0.000 0.262 82 Q C -1.923 173.914 176.000 -0.272 0.000 0.961 82 Q CA -0.553 55.103 55.803 -0.246 0.000 0.882 82 Q CB 1.796 30.443 28.738 -0.151 0.000 1.264 82 Q HN 0.776 nan 8.270 nan 0.000 0.446 83 L N 2.685 123.755 121.223 -0.255 0.000 2.329 83 L HA 0.592 4.931 4.340 -0.001 0.000 0.279 83 L C -0.568 176.220 176.870 -0.137 0.000 1.014 83 L CA -0.592 54.112 54.840 -0.225 0.000 0.814 83 L CB 2.034 43.926 42.059 -0.278 0.000 1.257 83 L HN 0.735 nan 8.230 nan 0.000 0.424 84 S N -0.325 115.314 115.700 -0.102 0.000 2.570 84 S HA 0.583 5.052 4.470 -0.001 0.000 0.286 84 S C -0.232 174.346 174.600 -0.036 0.000 1.099 84 S CA -0.794 57.367 58.200 -0.066 0.000 0.913 84 S CB 1.819 64.978 63.200 -0.068 0.000 1.085 84 S HN 0.575 nan 8.310 nan 0.000 0.480 85 S N 0.360 116.047 115.700 -0.022 0.000 3.797 85 S HA -0.117 4.352 4.470 -0.001 0.000 0.374 85 S C 0.140 174.745 174.600 0.008 0.000 0.970 85 S CA 0.080 58.276 58.200 -0.007 0.000 1.177 85 S CB -2.059 61.137 63.200 -0.007 0.000 0.891 85 S HN 0.708 nan 8.310 nan 0.000 0.491 86 L N 1.478 122.707 121.223 0.010 0.000 2.483 86 L HA 0.372 4.711 4.340 -0.001 0.000 0.276 86 L C 1.181 178.075 176.870 0.040 0.000 1.213 86 L CA 0.568 55.425 54.840 0.029 0.000 0.843 86 L CB 0.270 42.346 42.059 0.028 0.000 1.107 86 L HN 0.578 nan 8.230 nan 0.000 0.487 87 T N -2.933 111.656 114.554 0.057 0.000 2.883 87 T HA 0.249 4.598 4.350 -0.001 0.000 0.296 87 T C 0.799 175.542 174.700 0.072 0.000 1.117 87 T CA -0.213 61.921 62.100 0.056 0.000 1.006 87 T CB 1.614 70.513 68.868 0.052 0.000 1.191 87 T HN 0.565 nan 8.240 nan 0.000 0.508 88 S N 0.021 115.761 115.700 0.065 0.000 2.465 88 S HA -0.127 4.342 4.470 -0.001 0.000 0.241 88 S C 1.371 176.021 174.600 0.083 0.000 1.000 88 S CA 0.742 58.986 58.200 0.075 0.000 0.964 88 S CB -0.640 62.596 63.200 0.061 0.000 0.763 88 S HN 0.734 nan 8.310 nan 0.000 0.512 89 E N 1.397 121.646 120.200 0.082 0.000 2.338 89 E HA -0.069 4.280 4.350 -0.001 0.000 0.197 89 E C 0.768 177.445 176.600 0.128 0.000 1.007 89 E CA 0.749 57.204 56.400 0.093 0.000 0.849 89 E CB -0.204 29.546 29.700 0.084 0.000 0.774 89 E HN 0.687 nan 8.360 nan 0.000 0.506 90 D N 0.394 120.881 120.400 0.145 0.000 2.349 90 D HA 0.031 4.670 4.640 -0.001 0.000 0.214 90 D C -0.073 176.358 176.300 0.218 0.000 1.063 90 D CA 0.115 54.242 54.000 0.212 0.000 0.847 90 D CB 0.447 41.366 40.800 0.199 0.000 0.933 90 D HN -0.107 nan 8.370 nan 0.000 0.513 91 S N 0.984 116.770 115.700 0.144 0.000 2.498 91 S HA 0.460 4.929 4.470 -0.001 0.000 0.281 91 S C 0.332 174.964 174.600 0.053 0.000 1.265 91 S CA -0.323 57.949 58.200 0.121 0.000 1.071 91 S CB 1.342 64.607 63.200 0.109 0.000 0.894 91 S HN 0.355 nan 8.310 nan 0.000 0.491 92 A N 3.161 125.974 122.820 -0.012 0.000 2.428 92 A HA 0.632 4.951 4.320 -0.001 0.000 0.304 92 A C -1.543 175.881 177.584 -0.266 0.000 1.085 92 A CA -0.728 51.203 52.037 -0.178 0.000 0.605 92 A CB 0.498 19.302 19.000 -0.326 0.000 1.393 92 A HN 0.528 nan 8.150 nan 0.000 0.541 93 V N 0.751 120.466 119.914 -0.331 0.000 2.398 93 V HA 0.521 4.641 4.120 -0.001 0.000 0.286 93 V C -1.408 174.435 176.094 -0.420 0.000 1.026 93 V CA -0.149 61.972 62.300 -0.297 0.000 0.868 93 V CB 0.783 32.458 31.823 -0.247 0.000 0.982 93 V HN 0.628 nan 8.190 nan 0.000 0.443 94 Y N 4.388 124.645 120.300 -0.072 0.000 2.328 94 Y HA 0.605 5.154 4.550 -0.001 0.000 0.337 94 Y C -0.190 175.761 175.900 0.085 0.000 0.966 94 Y CA -0.540 57.608 58.100 0.081 0.000 1.136 94 Y CB 1.078 39.612 38.460 0.123 0.000 1.170 94 Y HN 0.532 nan 8.280 nan 0.000 0.470 95 Y N 1.653 122.165 120.300 0.353 0.000 2.519 95 Y HA 0.627 5.177 4.550 -0.002 0.000 0.324 95 Y C 0.276 176.187 175.900 0.018 0.000 1.214 95 Y CA -1.078 57.168 58.100 0.242 0.000 1.260 95 Y CB 1.416 40.103 38.460 0.378 0.000 1.311 95 Y HN 0.668 nan 8.280 nan 0.000 0.505 96 C N -0.439 118.805 119.300 -0.093 0.000 2.698 96 C HA 0.875 5.334 4.460 -0.001 0.000 0.309 96 C C -0.553 174.177 174.990 -0.434 0.000 1.186 96 C CA -0.863 57.735 59.018 -0.699 0.000 1.474 96 C CB 0.895 27.858 27.740 -1.295 0.000 2.020 96 C HN 0.760 nan 8.230 nan 0.000 0.474 97 S N 2.005 117.402 115.700 -0.506 0.000 2.548 97 S HA 0.672 5.141 4.470 -0.001 0.000 0.276 97 S C -1.159 173.218 174.600 -0.372 0.000 1.129 97 S CA -0.435 57.432 58.200 -0.556 0.000 0.931 97 S CB 1.244 63.776 63.200 -1.114 0.000 1.068 97 S HN 0.996 nan 8.310 nan 0.000 0.480 98 R N 4.322 124.618 120.500 -0.339 0.000 2.343 98 R HA 0.498 4.837 4.340 -0.001 0.000 0.320 98 R C -2.704 173.353 176.300 -0.404 0.000 0.956 98 R CA -2.081 53.818 56.100 -0.336 0.000 0.836 98 R CB 1.477 31.536 30.300 -0.402 0.000 1.151 98 R HN 0.481 nan 8.270 nan 0.000 0.450 99 P HA 0.154 nan 4.420 nan 0.000 0.278 99 P C -0.837 176.351 177.300 -0.187 0.000 1.258 99 P CA -0.438 62.315 63.100 -0.578 0.000 0.811 99 P CB 1.475 32.488 31.700 -1.145 0.000 1.063 100 V N 1.580 121.470 119.914 -0.042 0.000 2.448 100 V HA 0.176 4.295 4.120 -0.001 0.000 0.295 100 V C 0.212 176.406 176.094 0.167 0.000 1.025 100 V CA -0.790 61.571 62.300 0.102 0.000 0.859 100 V CB 1.990 33.869 31.823 0.093 0.000 0.988 100 V HN 0.238 nan 8.190 nan 0.000 0.431 101 V N 7.039 127.083 119.914 0.217 0.000 2.406 101 V HA 0.474 4.593 4.120 -0.001 0.000 0.272 101 V C 0.555 176.703 176.094 0.091 0.000 1.043 101 V CA -0.096 62.301 62.300 0.162 0.000 0.915 101 V CB 0.790 32.691 31.823 0.129 0.000 0.988 101 V HN 0.887 nan 8.190 nan 0.000 0.466 102 R N 3.041 123.579 120.500 0.063 0.000 2.444 102 R HA 0.377 4.716 4.340 -0.001 0.000 0.111 102 R C 1.080 177.389 176.300 0.015 0.000 1.456 102 R CA -0.560 55.564 56.100 0.040 0.000 1.242 102 R CB -0.329 29.998 30.300 0.044 0.000 1.059 102 R HN 0.475 nan 8.270 nan 0.000 0.422 103 L N 0.698 121.928 121.223 0.012 0.000 2.492 103 L HA 0.305 4.645 4.340 -0.001 0.000 0.223 103 L C 0.256 177.113 176.870 -0.022 0.000 1.132 103 L CA 1.309 56.146 54.840 -0.004 0.000 0.850 103 L CB 0.298 42.358 42.059 0.002 0.000 0.966 103 L HN 0.565 nan 8.230 nan 0.000 0.454 104 G N -3.233 105.557 108.800 -0.017 0.000 2.428 104 G HA2 0.148 4.107 3.960 -0.001 0.000 0.305 104 G HA3 0.148 4.107 3.960 -0.001 0.000 0.305 104 G C -1.733 173.176 174.900 0.014 0.000 1.260 104 G CA -0.698 44.367 45.100 -0.060 0.000 0.853 104 G HN -0.229 nan 8.290 nan 0.000 0.480 105 Y N 1.517 121.822 120.300 0.009 0.000 2.377 105 Y HA 0.369 4.918 4.550 -0.001 0.000 0.330 105 Y C 0.931 176.839 175.900 0.013 0.000 1.108 105 Y CA -0.635 57.437 58.100 -0.047 0.000 1.308 105 Y CB 0.574 38.964 38.460 -0.117 0.000 1.216 105 Y HN 0.286 nan 8.280 nan 0.000 0.518 106 N N 4.201 122.989 118.700 0.146 0.000 2.531 106 N HA 0.195 4.934 4.740 -0.001 0.000 0.268 106 N C -1.525 174.017 175.510 0.053 0.000 1.023 106 N CA -0.561 52.579 53.050 0.150 0.000 0.896 106 N CB 0.714 39.261 38.487 0.099 0.000 1.233 106 N HN 0.304 nan 8.380 nan 0.000 0.512 107 F N 1.696 121.628 119.950 -0.029 0.000 2.679 107 F HA 0.109 4.635 4.527 -0.001 0.000 0.351 107 F C 1.113 176.942 175.800 0.049 0.000 1.279 107 F CA -0.440 57.504 58.000 -0.093 0.000 1.227 107 F CB -0.023 38.901 39.000 -0.127 0.000 1.623 107 F HN 0.427 nan 8.300 nan 0.000 0.666 108 D N 0.194 120.615 120.400 0.035 0.000 2.289 108 D HA -0.070 4.569 4.640 -0.001 0.000 0.207 108 D C -0.243 175.850 176.300 -0.344 0.000 0.966 108 D CA 1.201 55.107 54.000 -0.157 0.000 0.868 108 D CB 0.003 40.594 40.800 -0.348 0.000 0.943 108 D HN 0.267 nan 8.370 nan 0.000 0.514 109 Y N -0.850 119.442 120.300 -0.012 0.000 2.331 109 Y HA 0.431 4.981 4.550 -0.002 0.000 0.334 109 Y C -0.672 175.189 175.900 -0.065 0.000 0.960 109 Y CA -1.142 56.955 58.100 -0.006 0.000 1.130 109 Y CB 1.048 39.420 38.460 -0.146 0.000 1.164 109 Y HN -0.234 nan 8.280 nan 0.000 0.458 110 W N 1.096 122.437 121.300 0.067 0.000 2.844 110 W HA 0.700 5.359 4.660 -0.001 0.000 0.340 110 W C 0.302 176.874 176.519 0.088 0.000 1.093 110 W CA -1.204 56.172 57.345 0.051 0.000 1.212 110 W CB 1.704 31.151 29.460 -0.022 0.000 1.422 110 W HN 0.687 nan 8.180 nan 0.000 0.515 111 G N 1.312 110.308 108.800 0.327 0.000 2.562 111 G HA2 0.224 4.183 3.960 -0.001 0.000 0.275 111 G HA3 0.224 4.183 3.960 -0.001 0.000 0.275 111 G C 0.739 175.830 174.900 0.319 0.000 1.196 111 G CA -0.382 44.857 45.100 0.232 0.000 0.908 111 G HN 0.533 nan 8.290 nan 0.000 0.524 112 Q N 0.012 119.923 119.800 0.184 0.000 2.291 112 Q HA 0.170 4.509 4.340 -0.001 0.000 0.205 112 Q C 0.866 176.916 176.000 0.083 0.000 0.970 112 Q CA 1.268 57.163 55.803 0.153 0.000 0.876 112 Q CB -0.454 28.328 28.738 0.074 0.000 0.935 112 Q HN 1.871 nan 8.270 nan 0.000 0.455 113 G N -0.125 108.655 108.800 -0.033 0.000 2.650 113 G HA2 -0.035 3.924 3.960 -0.001 0.000 0.686 113 G HA3 -0.035 3.924 3.960 -0.001 0.000 0.686 113 G C -1.078 173.719 174.900 -0.173 0.000 1.205 113 G CA -0.272 44.606 45.100 -0.370 0.000 0.781 113 G HN 0.272 nan 8.290 nan 0.000 0.648 114 S N 0.453 116.066 115.700 -0.146 0.000 2.733 114 S HA 0.689 5.159 4.470 -0.001 0.000 0.294 114 S C -0.000 174.594 174.600 -0.010 0.000 1.149 114 S CA -0.453 57.731 58.200 -0.027 0.000 1.034 114 S CB 1.863 65.101 63.200 0.064 0.000 1.015 114 S HN 0.997 nan 8.310 nan 0.000 0.486 115 T N 3.628 118.165 114.554 -0.029 0.000 2.729 115 T HA 0.405 4.754 4.350 -0.001 0.000 0.296 115 T C -0.277 174.442 174.700 0.032 0.000 0.928 115 T CA -0.335 61.754 62.100 -0.018 0.000 1.045 115 T CB 0.314 69.153 68.868 -0.050 0.000 0.902 115 T HN 0.408 nan 8.240 nan 0.000 0.500 116 L N 4.010 125.292 121.223 0.097 0.000 2.309 116 L HA 0.604 4.944 4.340 -0.001 0.000 0.282 116 L C -0.246 176.682 176.870 0.098 0.000 1.036 116 L CA 0.075 54.987 54.840 0.120 0.000 0.806 116 L CB 1.513 43.707 42.059 0.225 0.000 1.220 116 L HN 0.556 nan 8.230 nan 0.000 0.429 117 T N 4.606 119.207 114.554 0.080 0.000 2.815 117 T HA 0.437 4.786 4.350 -0.001 0.000 0.289 117 T C -0.610 174.169 174.700 0.130 0.000 1.000 117 T CA -0.384 61.777 62.100 0.101 0.000 0.958 117 T CB 1.207 70.115 68.868 0.065 0.000 0.944 117 T HN 0.345 nan 8.240 nan 0.000 0.442 118 V N 3.665 123.661 119.914 0.136 0.000 2.339 118 V HA 0.670 4.789 4.120 -0.001 0.000 0.261 118 V C 0.285 176.463 176.094 0.140 0.000 1.058 118 V CA -0.082 62.290 62.300 0.121 0.000 0.897 118 V CB 0.472 32.355 31.823 0.101 0.000 1.052 118 V HN 0.947 nan 8.190 nan 0.000 0.480 119 S N 2.905 118.696 115.700 0.152 0.000 2.586 119 S HA 0.317 4.786 4.470 -0.001 0.000 0.277 119 S C 0.489 175.155 174.600 0.110 0.000 1.131 119 S CA 0.073 58.359 58.200 0.143 0.000 0.848 119 S CB 1.971 65.324 63.200 0.254 0.000 1.091 119 S HN 0.806 nan 8.310 nan 0.000 0.453 120 S N 1.718 117.438 115.700 0.034 0.000 2.577 120 S HA 0.505 4.974 4.470 -0.001 0.000 0.219 120 S C 0.758 175.334 174.600 -0.039 0.000 0.962 120 S CA 0.182 58.389 58.200 0.012 0.000 0.921 120 S CB 0.014 63.211 63.200 -0.005 0.000 0.789 120 S HN 1.148 nan 8.310 nan 0.000 0.497 121 A N 2.172 124.909 122.820 -0.138 0.000 2.462 121 A HA 0.368 4.687 4.320 -0.001 0.000 0.243 121 A C 0.300 177.780 177.584 -0.173 0.000 1.076 121 A CA -0.289 51.527 52.037 -0.368 0.000 0.773 121 A CB 0.167 18.534 19.000 -1.055 0.000 1.010 121 A HN 0.497 nan 8.150 nan 0.000 0.493 122 K N 1.396 121.729 120.400 -0.112 0.000 2.185 122 K HA 0.309 4.628 4.320 -0.001 0.000 0.271 122 K C -0.082 176.638 176.600 0.201 0.000 1.013 122 K CA -0.188 56.133 56.287 0.058 0.000 0.943 122 K CB 0.723 33.241 32.500 0.029 0.000 0.998 122 K HN 0.685 nan 8.250 nan 0.000 0.468 123 T N 2.422 117.148 114.554 0.287 0.000 2.902 123 T HA 0.057 4.406 4.350 -0.001 0.000 0.301 123 T C -0.136 174.730 174.700 0.277 0.000 1.012 123 T CA 0.219 62.535 62.100 0.359 0.000 1.151 123 T CB 0.250 69.252 68.868 0.223 0.000 0.946 123 T HN 0.459 nan 8.240 nan 0.000 0.542 124 T N 6.092 120.850 114.554 0.339 0.000 2.881 124 T HA 0.450 4.799 4.350 -0.001 0.000 0.290 124 T C -2.687 172.148 174.700 0.225 0.000 1.000 124 T CA -1.411 60.826 62.100 0.229 0.000 0.978 124 T CB 1.886 70.860 68.868 0.175 0.000 0.997 124 T HN 0.203 nan 8.240 nan 0.000 0.443 125 P HA 0.275 nan 4.420 nan 0.000 0.275 125 P C -2.455 174.861 177.300 0.026 0.000 1.227 125 P CA -1.435 61.731 63.100 0.110 0.000 0.781 125 P CB -0.082 31.672 31.700 0.090 0.000 0.906 126 P HA 0.093 nan 4.420 nan 0.000 0.280 126 P C -0.840 176.387 177.300 -0.122 0.000 1.244 126 P CA -0.031 63.022 63.100 -0.078 0.000 0.784 126 P CB 0.637 32.194 31.700 -0.238 0.000 0.913 127 S N 1.955 117.545 115.700 -0.183 0.000 2.404 127 S HA 0.240 4.709 4.470 -0.001 0.000 0.309 127 S C 0.317 174.552 174.600 -0.609 0.000 1.076 127 S CA -0.599 57.389 58.200 -0.353 0.000 1.095 127 S CB 0.127 63.092 63.200 -0.393 0.000 0.972 127 S HN 0.207 nan 8.310 nan 0.000 0.484 128 V N 5.356 125.041 119.914 -0.382 0.000 2.432 128 V HA 0.300 4.419 4.120 -0.001 0.000 0.271 128 V C -0.850 175.139 176.094 -0.174 0.000 1.046 128 V CA -0.339 61.791 62.300 -0.284 0.000 0.945 128 V CB -0.226 31.508 31.823 -0.148 0.000 0.992 128 V HN 0.660 nan 8.190 nan 0.000 0.471 129 Y N 6.151 126.465 120.300 0.023 0.000 2.409 129 Y HA 0.564 5.113 4.550 -0.001 0.000 0.343 129 Y C -2.156 173.775 175.900 0.051 0.000 0.973 129 Y CA -3.473 54.649 58.100 0.036 0.000 1.064 129 Y CB 1.893 40.377 38.460 0.039 0.000 1.207 129 Y HN 0.421 nan 8.280 nan 0.000 0.452 130 P HA 0.352 nan 4.420 nan 0.000 0.281 130 P C -1.002 176.394 177.300 0.161 0.000 1.249 130 P CA -0.324 62.886 63.100 0.182 0.000 0.810 130 P CB 1.786 33.586 31.700 0.168 0.000 1.008 131 L N 1.700 123.011 121.223 0.147 0.000 2.353 131 L HA 0.587 4.926 4.340 -0.001 0.000 0.270 131 L C 0.245 177.142 176.870 0.044 0.000 1.003 131 L CA -0.679 54.218 54.840 0.095 0.000 0.862 131 L CB 1.406 43.519 42.059 0.089 0.000 1.221 131 L HN 0.385 nan 8.230 nan 0.000 0.430 132 A N 4.770 127.628 122.820 0.064 0.000 2.325 132 A HA 0.912 5.231 4.320 -0.001 0.000 0.333 132 A C -2.227 175.395 177.584 0.062 0.000 1.155 132 A CA -1.273 50.804 52.037 0.067 0.000 0.814 132 A CB 0.537 19.666 19.000 0.216 0.000 1.206 132 A HN 0.491 nan 8.150 nan 0.000 0.482 133 P HA 0.195 nan 4.420 nan 0.000 0.268 133 P C 0.515 177.862 177.300 0.078 0.000 1.208 133 P CA 0.182 63.316 63.100 0.057 0.000 0.777 133 P CB 0.312 32.054 31.700 0.072 0.000 0.875 134 G N 1.494 110.324 108.800 0.049 0.000 2.474 134 G HA2 0.106 4.065 3.960 -0.001 0.000 0.233 134 G HA3 0.106 4.065 3.960 -0.001 0.000 0.233 134 G C 0.406 175.337 174.900 0.053 0.000 1.278 134 G CA -0.244 44.883 45.100 0.044 0.000 0.861 134 G HN 0.602 nan 8.290 nan 0.000 0.567 135 S N 0.505 116.232 115.700 0.045 0.000 2.587 135 S HA 0.516 4.985 4.470 -0.001 0.000 0.260 135 S C 0.981 175.600 174.600 0.031 0.000 1.353 135 S CA 1.228 59.452 58.200 0.040 0.000 0.995 135 S CB 0.042 63.259 63.200 0.029 0.000 0.912 135 S HN 2.480 nan 8.310 nan 0.000 0.568 136 A N 0.291 123.126 122.820 0.026 0.000 6.272 136 A HA 0.276 4.595 4.320 -0.001 0.000 0.215 136 A C 0.173 177.771 177.584 0.023 0.000 2.432 136 A CA -0.144 51.905 52.037 0.019 0.000 0.689 136 A CB -1.893 17.116 19.000 0.015 0.000 0.809 136 A HN 2.150 nan 8.150 nan 0.000 0.342 137 A N -0.194 122.637 122.820 0.018 0.000 2.409 137 A HA 0.605 4.924 4.320 -0.001 0.000 0.267 137 A C 0.320 177.917 177.584 0.022 0.000 1.127 137 A CA 0.872 52.920 52.037 0.018 0.000 0.795 137 A CB 0.349 19.356 19.000 0.013 0.000 1.061 137 A HN 1.286 nan 8.150 nan 0.000 0.502 138 Q N 1.587 121.404 119.800 0.027 0.000 2.997 138 Q HA 0.158 4.497 4.340 -0.001 0.000 0.205 138 Q C -1.675 174.347 176.000 0.037 0.000 0.797 138 Q CA -0.030 55.789 55.803 0.028 0.000 1.218 138 Q CB 1.320 30.075 28.738 0.028 0.000 1.630 138 Q HN 0.824 nan 8.270 nan 0.000 0.582 139 T N 1.964 116.536 114.554 0.030 0.000 2.952 139 T HA 0.678 5.027 4.350 -0.001 0.000 0.305 139 T C -0.647 174.068 174.700 0.025 0.000 1.064 139 T CA -0.590 61.532 62.100 0.036 0.000 1.008 139 T CB 1.528 70.418 68.868 0.037 0.000 1.078 139 T HN 0.376 nan 8.240 nan 0.000 0.459 140 N N -0.547 118.169 118.700 0.026 0.000 3.102 140 N HA 0.468 5.207 4.740 -0.001 0.000 0.299 140 N C 0.877 176.398 175.510 0.018 0.000 1.482 140 N CA -0.812 52.247 53.050 0.016 0.000 0.785 140 N CB 1.191 39.682 38.487 0.007 0.000 1.680 140 N HN 0.379 nan 8.380 nan 0.000 0.594 141 S N -0.313 115.394 115.700 0.011 0.000 2.423 141 S HA 0.097 4.566 4.470 -0.001 0.000 0.231 141 S C 0.351 174.957 174.600 0.010 0.000 1.014 141 S CA 1.120 59.327 58.200 0.012 0.000 0.965 141 S CB -0.064 63.140 63.200 0.006 0.000 0.785 141 S HN 0.350 nan 8.310 nan 0.000 0.495 142 M N 0.867 120.468 119.600 0.001 0.000 2.578 142 M HA 0.533 5.012 4.480 -0.001 0.000 0.321 142 M C -0.704 175.586 176.300 -0.017 0.000 1.182 142 M CA -0.785 54.508 55.300 -0.013 0.000 0.965 142 M CB 1.679 34.263 32.600 -0.026 0.000 1.694 142 M HN -0.069 nan 8.290 nan 0.000 0.461 143 V N 2.049 121.938 119.914 -0.041 0.000 2.577 143 V HA 0.612 4.731 4.120 -0.001 0.000 0.303 143 V C -0.889 175.107 176.094 -0.163 0.000 1.042 143 V CA -0.150 62.109 62.300 -0.069 0.000 0.872 143 V CB 2.167 33.982 31.823 -0.015 0.000 0.998 143 V HN 0.926 nan 8.190 nan 0.000 0.423 144 T N 8.521 122.972 114.554 -0.171 0.000 2.758 144 T HA 0.621 4.971 4.350 -0.001 0.000 0.285 144 T C -0.299 174.233 174.700 -0.282 0.000 0.981 144 T CA -0.135 61.837 62.100 -0.213 0.000 0.965 144 T CB 0.795 69.578 68.868 -0.143 0.000 0.927 144 T HN 0.542 nan 8.240 nan 0.000 0.448 145 L N 1.971 122.958 121.223 -0.393 0.000 2.304 145 L HA 0.942 5.281 4.340 -0.001 0.000 0.268 145 L C 0.766 177.469 176.870 -0.277 0.000 1.010 145 L CA -0.891 53.700 54.840 -0.416 0.000 0.813 145 L CB 1.902 43.584 42.059 -0.630 0.000 1.315 145 L HN 0.775 nan 8.230 nan 0.000 0.445 146 G N -0.994 107.765 108.800 -0.068 0.000 2.788 146 G HA2 0.571 4.530 3.960 -0.001 0.000 0.293 146 G HA3 0.571 4.530 3.960 -0.001 0.000 0.293 146 G C -2.254 172.872 174.900 0.377 0.000 1.392 146 G CA -0.375 44.818 45.100 0.154 0.000 0.810 146 G HN 0.662 nan 8.290 nan 0.000 0.508 147 C N -0.301 119.219 119.300 0.368 0.000 2.891 147 C HA 0.723 5.182 4.460 -0.001 0.000 0.342 147 C C -1.499 173.590 174.990 0.165 0.000 1.126 147 C CA -0.666 58.499 59.018 0.246 0.000 1.322 147 C CB 0.677 28.496 27.740 0.132 0.000 1.763 147 C HN 0.851 nan 8.230 nan 0.000 0.491 148 L N 6.358 127.659 121.223 0.131 0.000 2.294 148 L HA 0.717 5.056 4.340 -0.001 0.000 0.283 148 L C -0.681 176.194 176.870 0.008 0.000 1.015 148 L CA -0.003 54.903 54.840 0.111 0.000 0.831 148 L CB 1.530 43.701 42.059 0.186 0.000 1.217 148 L HN 0.547 nan 8.230 nan 0.000 0.420 149 V N 5.358 125.279 119.914 0.013 0.000 2.333 149 V HA 0.488 4.607 4.120 -0.001 0.000 0.274 149 V C 0.102 176.242 176.094 0.077 0.000 1.028 149 V CA -0.615 61.663 62.300 -0.037 0.000 0.851 149 V CB 0.915 32.697 31.823 -0.068 0.000 1.000 149 V HN 0.692 nan 8.190 nan 0.000 0.456 150 K N 2.670 123.055 120.400 -0.025 0.000 2.328 150 K HA 0.653 4.972 4.320 -0.001 0.000 0.246 150 K C 0.750 177.382 176.600 0.054 0.000 0.955 150 K CA -0.086 56.225 56.287 0.041 0.000 0.817 150 K CB 1.866 34.375 32.500 0.016 0.000 1.208 150 K HN 0.897 nan 8.250 nan 0.000 0.432 151 G N 2.493 111.322 108.800 0.047 0.000 2.295 151 G HA2 -0.273 3.686 3.960 -0.001 0.000 0.287 151 G HA3 -0.273 3.686 3.960 -0.001 0.000 0.287 151 G C -0.657 174.294 174.900 0.085 0.000 1.055 151 G CA 1.119 46.238 45.100 0.032 0.000 0.922 151 G HN 0.569 nan 8.290 nan 0.000 0.503 152 Y N -2.149 118.170 120.300 0.031 0.000 2.496 152 Y HA 0.873 5.422 4.550 -0.002 0.000 0.331 152 Y C -0.405 175.624 175.900 0.215 0.000 1.140 152 Y CA -3.037 55.047 58.100 -0.026 0.000 1.166 152 Y CB 1.506 39.770 38.460 -0.328 0.000 1.249 152 Y HN 0.441 nan 8.280 nan 0.000 0.479 153 F N 3.685 123.752 119.950 0.195 0.000 2.669 153 F HA 0.569 5.095 4.527 -0.002 0.000 0.315 153 F C -3.048 172.965 175.800 0.355 0.000 1.109 153 F CA -1.853 56.300 58.000 0.254 0.000 1.028 153 F CB 2.204 41.311 39.000 0.177 0.000 1.287 153 F HN 0.466 nan 8.300 nan 0.000 0.452 154 P HA 0.287 nan 4.420 nan 0.000 0.325 154 P C -1.022 176.111 177.300 -0.278 0.000 1.298 154 P CA -0.258 62.249 63.100 -0.988 0.000 0.771 154 P CB 1.380 32.391 31.700 -1.149 0.000 1.389 155 E N 0.002 119.901 120.200 -0.503 0.000 2.371 155 E HA 0.296 4.645 4.350 -0.001 0.000 0.257 155 E C -1.691 174.821 176.600 -0.147 0.000 1.134 155 E CA -1.032 55.195 56.400 -0.288 0.000 0.919 155 E CB -0.021 29.397 29.700 -0.470 0.000 1.025 155 E HN 0.444 nan 8.360 nan 0.000 0.438 156 P HA 0.392 nan 4.420 nan 0.000 0.309 156 P C -1.070 176.213 177.300 -0.028 0.000 1.302 156 P CA -0.585 62.483 63.100 -0.055 0.000 0.835 156 P CB 1.289 32.948 31.700 -0.068 0.000 1.324 157 V N -3.711 116.128 119.914 -0.125 0.000 2.925 157 V HA 0.768 4.887 4.120 -0.001 0.000 0.311 157 V C -0.456 175.541 176.094 -0.161 0.000 1.104 157 V CA -0.736 61.432 62.300 -0.219 0.000 0.954 157 V CB 1.178 32.644 31.823 -0.595 0.000 1.022 157 V HN 0.765 nan 8.190 nan 0.000 0.427 158 T N 0.320 114.788 114.554 -0.144 0.000 2.807 158 T HA 0.828 5.177 4.350 -0.001 0.000 0.279 158 T C -0.610 174.001 174.700 -0.148 0.000 0.993 158 T CA -0.733 61.297 62.100 -0.117 0.000 0.970 158 T CB 1.532 70.346 68.868 -0.090 0.000 0.950 158 T HN 0.913 nan 8.240 nan 0.000 0.441 159 V N 3.518 123.349 119.914 -0.138 0.000 2.487 159 V HA 0.761 4.880 4.120 -0.001 0.000 0.298 159 V C 0.322 176.294 176.094 -0.203 0.000 1.028 159 V CA -0.712 61.462 62.300 -0.209 0.000 0.860 159 V CB 1.638 33.351 31.823 -0.184 0.000 0.991 159 V HN 1.283 nan 8.190 nan 0.000 0.427 160 T N -0.036 114.332 114.554 -0.310 0.000 2.887 160 T HA 0.749 5.099 4.350 -0.001 0.000 0.292 160 T C -1.503 172.946 174.700 -0.419 0.000 1.087 160 T CA -0.783 61.194 62.100 -0.205 0.000 1.009 160 T CB 1.987 70.800 68.868 -0.092 0.000 1.203 160 T HN 0.460 nan 8.240 nan 0.000 0.518 161 W N 0.914 122.206 121.300 -0.014 0.000 2.554 161 W HA 0.556 5.215 4.660 -0.001 0.000 0.324 161 W C -0.255 176.262 176.519 -0.003 0.000 1.018 161 W CA -0.446 56.894 57.345 -0.009 0.000 1.243 161 W CB 0.835 30.288 29.460 -0.013 0.000 1.345 161 W HN 0.810 nan 8.180 nan 0.000 0.441 162 N N 1.846 120.651 118.700 0.174 0.000 2.756 162 N HA -0.219 4.520 4.740 -0.001 0.000 0.248 162 N C 0.003 175.553 175.510 0.066 0.000 1.062 162 N CA 1.471 54.591 53.050 0.116 0.000 0.696 162 N CB -1.788 36.781 38.487 0.136 0.000 0.946 162 N HN 0.480 nan 8.380 nan 0.000 0.548 163 S N -2.131 113.585 115.700 0.027 0.000 3.631 163 S HA -0.087 4.382 4.470 -0.001 0.000 0.366 163 S C 1.438 176.049 174.600 0.018 0.000 0.993 163 S CA 1.794 59.997 58.200 0.006 0.000 1.167 163 S CB -1.583 61.620 63.200 0.005 0.000 0.909 163 S HN 1.681 nan 8.310 nan 0.000 0.478 164 G N -0.719 108.100 108.800 0.032 0.000 2.205 164 G HA2 -0.371 3.588 3.960 -0.001 0.000 0.261 164 G HA3 -0.371 3.588 3.960 -0.001 0.000 0.261 164 G C 0.971 175.898 174.900 0.046 0.000 0.980 164 G CA 0.799 45.920 45.100 0.035 0.000 0.632 164 G HN 0.853 nan 8.290 nan 0.000 0.533 165 S N -0.175 115.558 115.700 0.055 0.000 2.355 165 S HA 0.157 4.626 4.470 -0.001 0.000 0.222 165 S C 1.203 175.837 174.600 0.056 0.000 1.031 165 S CA 0.830 59.060 58.200 0.050 0.000 0.993 165 S CB -0.073 63.159 63.200 0.053 0.000 0.859 165 S HN 0.515 nan 8.310 nan 0.000 0.453 166 L N 1.853 123.128 121.223 0.087 0.000 2.290 166 L HA 0.332 4.671 4.340 -0.001 0.000 0.284 166 L C 0.930 177.845 176.870 0.074 0.000 1.078 166 L CA -0.302 54.583 54.840 0.074 0.000 0.815 166 L CB 1.303 43.418 42.059 0.093 0.000 1.162 166 L HN 0.279 nan 8.230 nan 0.000 0.435 167 S N -1.305 114.412 115.700 0.029 0.000 3.113 167 S HA -0.046 4.423 4.470 -0.001 0.000 0.265 167 S C 1.532 176.120 174.600 -0.020 0.000 1.079 167 S CA 0.258 58.467 58.200 0.015 0.000 0.892 167 S CB 0.165 63.370 63.200 0.009 0.000 0.880 167 S HN 0.446 nan 8.310 nan 0.000 0.444 168 S N 2.055 117.741 115.700 -0.022 0.000 2.409 168 S HA -0.046 4.423 4.470 -0.001 0.000 0.237 168 S C 1.539 176.116 174.600 -0.038 0.000 1.060 168 S CA 1.829 60.011 58.200 -0.031 0.000 1.052 168 S CB -0.748 62.439 63.200 -0.022 0.000 0.871 168 S HN 0.901 nan 8.310 nan 0.000 0.465 169 G N 0.458 109.231 108.800 -0.044 0.000 3.863 169 G HA2 0.460 4.419 3.960 -0.001 0.000 0.290 169 G HA3 0.460 4.419 3.960 -0.001 0.000 0.290 169 G C -0.030 174.872 174.900 0.003 0.000 1.018 169 G CA -0.339 44.751 45.100 -0.017 0.000 0.824 169 G HN 0.264 nan 8.290 nan 0.000 0.507 170 V N 0.343 120.225 119.914 -0.053 0.000 3.051 170 V HA 0.388 4.507 4.120 -0.001 0.000 0.306 170 V C -0.229 175.813 176.094 -0.087 0.000 1.083 170 V CA -0.158 62.125 62.300 -0.028 0.000 1.104 170 V CB 1.095 32.946 31.823 0.046 0.000 1.027 170 V HN 0.449 nan 8.190 nan 0.000 0.483 171 H N 0.153 119.193 119.070 -0.049 0.000 3.277 171 H HA 0.392 4.948 4.556 -0.001 0.000 0.329 171 H C -0.588 174.638 175.328 -0.170 0.000 1.034 171 H CA -0.259 55.684 56.048 -0.175 0.000 1.530 171 H CB 1.352 30.982 29.762 -0.221 0.000 1.837 171 H HN 0.687 nan 8.280 nan 0.000 0.493 172 T N 3.976 118.454 114.554 -0.126 0.000 2.794 172 T HA 0.383 4.732 4.350 -0.001 0.000 0.280 172 T C -0.267 174.333 174.700 -0.166 0.000 0.987 172 T CA -0.520 61.567 62.100 -0.021 0.000 0.993 172 T CB 0.467 69.350 68.868 0.024 0.000 0.939 172 T HN 0.168 nan 8.240 nan 0.000 0.449 173 F N 2.982 122.996 119.950 0.106 0.000 2.399 173 F HA 0.432 4.958 4.527 -0.001 0.000 0.334 173 F C -1.923 173.930 175.800 0.088 0.000 1.097 173 F CA -2.647 55.410 58.000 0.094 0.000 1.076 173 F CB 0.488 39.544 39.000 0.094 0.000 1.162 173 F HN 0.314 nan 8.300 nan 0.000 0.495 174 P HA 0.172 nan 4.420 nan 0.000 0.271 174 P C -0.778 176.648 177.300 0.211 0.000 1.233 174 P CA -0.172 63.035 63.100 0.179 0.000 0.764 174 P CB 0.455 32.239 31.700 0.140 0.000 0.825 175 A N 3.751 126.703 122.820 0.220 0.000 2.531 175 A HA 0.220 4.539 4.320 -0.001 0.000 0.236 175 A C 0.094 177.832 177.584 0.256 0.000 1.062 175 A CA 0.122 52.320 52.037 0.269 0.000 0.760 175 A CB 0.008 19.219 19.000 0.352 0.000 0.995 175 A HN 0.397 nan 8.150 nan 0.000 0.501 176 V N 3.672 123.698 119.914 0.185 0.000 2.459 176 V HA 0.354 4.473 4.120 -0.001 0.000 0.295 176 V C 0.029 176.095 176.094 -0.048 0.000 1.029 176 V CA -0.569 61.783 62.300 0.087 0.000 0.874 176 V CB 1.232 33.080 31.823 0.040 0.000 0.985 176 V HN 0.855 nan 8.190 nan 0.000 0.438 177 L N 4.505 125.617 121.223 -0.185 0.000 2.399 177 L HA 0.415 4.754 4.340 -0.001 0.000 0.266 177 L C 0.735 177.441 176.870 -0.274 0.000 1.114 177 L CA 0.865 55.393 54.840 -0.521 0.000 0.804 177 L CB 1.329 43.031 42.059 -0.595 0.000 1.146 177 L HN 0.781 nan 8.230 nan 0.000 0.451 178 Q N 1.036 120.666 119.800 -0.283 0.000 2.631 178 Q HA 0.179 4.518 4.340 -0.001 0.000 0.220 178 Q C 0.654 176.564 176.000 -0.150 0.000 0.819 178 Q CA 0.640 56.343 55.803 -0.166 0.000 0.914 178 Q CB 0.823 29.480 28.738 -0.134 0.000 1.248 178 Q HN 0.860 nan 8.270 nan 0.000 0.629 179 S N -0.007 115.584 115.700 -0.181 0.000 4.772 179 S HA -0.025 4.444 4.470 -0.001 0.000 0.177 179 S C -0.753 173.722 174.600 -0.208 0.000 1.117 179 S CA 0.581 58.688 58.200 -0.155 0.000 1.250 179 S CB 0.014 63.140 63.200 -0.122 0.000 1.749 179 S HN 0.355 nan 8.310 nan 0.000 0.589 180 D N 0.969 121.219 120.400 -0.249 0.000 2.620 180 D HA 0.486 5.125 4.640 -0.001 0.000 0.260 180 D C -0.324 175.767 176.300 -0.349 0.000 1.367 180 D CA -0.149 53.601 54.000 -0.416 0.000 0.805 180 D CB 0.370 40.946 40.800 -0.374 0.000 1.096 180 D HN 0.369 nan 8.370 nan 0.000 0.488 181 L N -0.031 121.079 121.223 -0.188 0.000 2.506 181 L HA 0.503 4.842 4.340 -0.001 0.000 0.257 181 L C -1.482 175.266 176.870 -0.204 0.000 0.964 181 L CA -1.157 53.645 54.840 -0.063 0.000 0.836 181 L CB 1.961 43.977 42.059 -0.071 0.000 1.384 181 L HN -0.083 nan 8.230 nan 0.000 0.410 182 Y N -0.246 119.859 120.300 -0.326 0.000 2.528 182 Y HA 0.723 5.272 4.550 -0.002 0.000 0.335 182 Y C -0.008 175.568 175.900 -0.541 0.000 1.093 182 Y CA -0.470 57.316 58.100 -0.522 0.000 1.134 182 Y CB 2.603 40.508 38.460 -0.925 0.000 1.253 182 Y HN 0.357 nan 8.280 nan 0.000 0.478 183 T N 3.722 118.237 114.554 -0.064 0.000 3.032 183 T HA 0.616 4.965 4.350 -0.001 0.000 0.312 183 T C -1.630 173.186 174.700 0.195 0.000 1.078 183 T CA -0.683 61.472 62.100 0.091 0.000 1.028 183 T CB 1.099 69.993 68.868 0.044 0.000 1.091 183 T HN 0.496 nan 8.240 nan 0.000 0.457 184 L N 0.189 121.573 121.223 0.269 0.000 2.403 184 L HA 1.058 5.397 4.340 -0.001 0.000 0.253 184 L C -0.497 176.482 176.870 0.180 0.000 1.045 184 L CA -0.956 54.023 54.840 0.232 0.000 0.845 184 L CB 1.572 43.801 42.059 0.283 0.000 1.447 184 L HN 0.668 nan 8.230 nan 0.000 0.411 185 S N -0.792 115.034 115.700 0.209 0.000 2.627 185 S HA 0.922 5.391 4.470 -0.001 0.000 0.283 185 S C -0.719 174.125 174.600 0.407 0.000 1.127 185 S CA -0.444 57.885 58.200 0.215 0.000 0.863 185 S CB 1.461 64.703 63.200 0.069 0.000 1.121 185 S HN 1.139 nan 8.310 nan 0.000 0.479 186 S N 0.483 116.420 115.700 0.396 0.000 2.546 186 S HA 0.773 5.242 4.470 -0.001 0.000 0.272 186 S C -1.063 173.824 174.600 0.478 0.000 1.140 186 S CA -0.446 58.041 58.200 0.477 0.000 0.920 186 S CB 1.239 64.689 63.200 0.416 0.000 1.083 186 S HN 1.361 nan 8.310 nan 0.000 0.476 187 S N 2.151 118.072 115.700 0.369 0.000 2.600 187 S HA 0.887 5.356 4.470 -0.001 0.000 0.300 187 S C -0.996 173.528 174.600 -0.126 0.000 1.087 187 S CA -0.829 57.438 58.200 0.112 0.000 0.965 187 S CB 1.672 64.941 63.200 0.113 0.000 1.089 187 S HN 1.181 nan 8.310 nan 0.000 0.496 188 V N 1.304 120.958 119.914 -0.433 0.000 2.711 188 V HA 0.629 4.748 4.120 -0.001 0.000 0.304 188 V C -1.196 174.658 176.094 -0.401 0.000 1.097 188 V CA -0.099 61.867 62.300 -0.555 0.000 0.906 188 V CB 2.010 33.095 31.823 -1.229 0.000 1.015 188 V HN 1.109 nan 8.190 nan 0.000 0.427 189 T N 6.758 121.169 114.554 -0.238 0.000 2.758 189 T HA 0.675 5.024 4.350 -0.001 0.000 0.285 189 T C -0.325 174.284 174.700 -0.151 0.000 0.981 189 T CA -0.195 61.797 62.100 -0.180 0.000 0.965 189 T CB 1.164 69.967 68.868 -0.108 0.000 0.927 189 T HN 1.104 nan 8.240 nan 0.000 0.448 190 V N 1.980 121.804 119.914 -0.150 0.000 3.126 190 V HA 0.802 4.921 4.120 -0.001 0.000 0.314 190 V C -3.072 172.996 176.094 -0.044 0.000 1.138 190 V CA -3.468 58.776 62.300 -0.092 0.000 1.034 190 V CB 1.644 33.408 31.823 -0.097 0.000 1.075 190 V HN 0.423 nan 8.190 nan 0.000 0.442 191 P HA 0.191 nan 4.420 nan 0.000 0.268 191 P C 0.956 178.285 177.300 0.049 0.000 1.205 191 P CA 0.478 63.587 63.100 0.015 0.000 0.771 191 P CB 0.885 32.597 31.700 0.019 0.000 0.858 192 S N 1.055 116.788 115.700 0.056 0.000 2.399 192 S HA -0.175 4.294 4.470 -0.001 0.000 0.231 192 S C 1.657 176.323 174.600 0.110 0.000 1.022 192 S CA 1.605 59.865 58.200 0.099 0.000 0.983 192 S CB -1.421 61.825 63.200 0.077 0.000 0.803 192 S HN 0.524 nan 8.310 nan 0.000 0.480 193 S N 0.798 116.541 115.700 0.070 0.000 2.603 193 S HA 0.005 4.474 4.470 -0.001 0.000 0.229 193 S C 1.351 175.993 174.600 0.070 0.000 0.972 193 S CA 0.861 59.095 58.200 0.056 0.000 0.935 193 S CB -0.862 62.359 63.200 0.035 0.000 0.769 193 S HN 0.590 nan 8.310 nan 0.000 0.536 194 T N -0.219 114.396 114.554 0.102 0.000 3.065 194 T HA 0.188 4.537 4.350 -0.001 0.000 0.252 194 T C -0.367 174.463 174.700 0.217 0.000 1.099 194 T CA 0.053 62.225 62.100 0.120 0.000 1.063 194 T CB -0.078 68.847 68.868 0.096 0.000 0.948 194 T HN 0.641 nan 8.240 nan 0.000 0.506 195 W N 1.828 123.126 121.300 -0.004 0.000 2.998 195 W HA 0.469 5.129 4.660 -0.001 0.000 0.335 195 W C -2.806 173.714 176.519 0.003 0.000 1.110 195 W CA -2.363 54.982 57.345 0.001 0.000 1.230 195 W CB 1.816 31.273 29.460 -0.006 0.000 1.405 195 W HN -0.201 nan 8.180 nan 0.000 0.493 196 P HA -0.009 nan 4.420 nan 0.000 0.257 196 P C 1.290 178.438 177.300 -0.254 0.000 1.325 196 P CA 0.747 63.371 63.100 -0.793 0.000 0.850 196 P CB 0.289 31.435 31.700 -0.923 0.000 1.324 197 S N -1.304 114.334 115.700 -0.104 0.000 2.420 197 S HA -0.155 4.314 4.470 -0.001 0.000 0.237 197 S C 0.715 175.320 174.600 0.010 0.000 1.023 197 S CA 1.007 59.186 58.200 -0.036 0.000 0.991 197 S CB -0.595 62.603 63.200 -0.004 0.000 0.792 197 S HN 0.278 nan 8.310 nan 0.000 0.488 198 E N 0.171 120.410 120.200 0.065 0.000 2.336 198 E HA 0.449 4.798 4.350 -0.001 0.000 0.267 198 E C -1.146 175.553 176.600 0.165 0.000 0.906 198 E CA -0.745 55.714 56.400 0.099 0.000 0.781 198 E CB 1.711 31.473 29.700 0.103 0.000 1.261 198 E HN -0.012 nan 8.360 nan 0.000 0.436 199 T N 1.084 115.724 114.554 0.143 0.000 2.884 199 T HA 0.283 4.632 4.350 -0.001 0.000 0.298 199 T C -0.433 174.395 174.700 0.214 0.000 0.998 199 T CA -0.329 61.877 62.100 0.176 0.000 1.124 199 T CB 0.483 69.424 68.868 0.121 0.000 0.931 199 T HN 0.083 nan 8.240 nan 0.000 0.531 200 V N 3.931 124.008 119.914 0.272 0.000 2.482 200 V HA 0.524 4.643 4.120 -0.001 0.000 0.295 200 V C -0.140 176.137 176.094 0.305 0.000 1.026 200 V CA -0.736 61.721 62.300 0.263 0.000 0.856 200 V CB 1.992 33.914 31.823 0.164 0.000 1.001 200 V HN 1.027 nan 8.190 nan 0.000 0.424 201 T N 3.169 117.905 114.554 0.304 0.000 2.916 201 T HA 0.423 4.772 4.350 -0.001 0.000 0.298 201 T C -0.318 174.399 174.700 0.028 0.000 1.031 201 T CA -0.514 61.696 62.100 0.182 0.000 0.993 201 T CB 1.555 70.477 68.868 0.089 0.000 1.045 201 T HN 0.950 nan 8.240 nan 0.000 0.454 202 C N 2.491 121.590 119.300 -0.336 0.000 2.365 202 C HA 0.785 5.244 4.460 -0.001 0.000 0.351 202 C C -0.249 174.458 174.990 -0.472 0.000 1.240 202 C CA -0.965 57.497 59.018 -0.925 0.000 2.062 202 C CB -0.781 26.066 27.740 -1.488 0.000 2.387 202 C HN 0.890 nan 8.230 nan 0.000 0.537 203 N N 2.071 120.509 118.700 -0.437 0.000 2.518 203 N HA 0.541 5.280 4.740 -0.001 0.000 0.254 203 N C -1.068 174.289 175.510 -0.255 0.000 0.979 203 N CA -0.434 52.464 53.050 -0.254 0.000 0.930 203 N CB 1.752 40.137 38.487 -0.169 0.000 1.152 203 N HN 0.645 nan 8.380 nan 0.000 0.505 204 V N 1.157 120.939 119.914 -0.219 0.000 2.394 204 V HA 0.815 4.934 4.120 -0.001 0.000 0.282 204 V C 0.012 176.016 176.094 -0.149 0.000 1.031 204 V CA -0.764 61.412 62.300 -0.206 0.000 0.881 204 V CB 1.041 32.731 31.823 -0.222 0.000 0.982 204 V HN 0.744 nan 8.190 nan 0.000 0.451 205 A N 3.331 126.071 122.820 -0.134 0.000 2.365 205 A HA 0.724 5.043 4.320 -0.001 0.000 0.318 205 A C -0.644 176.914 177.584 -0.044 0.000 1.091 205 A CA -0.517 51.471 52.037 -0.082 0.000 0.763 205 A CB 1.012 19.966 19.000 -0.076 0.000 1.248 205 A HN 0.987 nan 8.150 nan 0.000 0.442 206 H N 3.775 122.759 119.070 -0.143 0.000 2.761 206 H HA 0.267 4.822 4.556 -0.001 0.000 0.263 206 H C -2.328 172.945 175.328 -0.091 0.000 1.292 206 H CA -1.833 54.129 56.048 -0.143 0.000 1.540 206 H CB 1.552 31.228 29.762 -0.143 0.000 1.569 206 H HN 0.387 nan 8.280 nan 0.000 0.510 207 P HA -0.198 nan 4.420 nan 0.000 0.216 207 P C 1.478 178.609 177.300 -0.281 0.000 1.157 207 P CA 2.059 65.045 63.100 -0.191 0.000 0.880 207 P CB 0.161 31.775 31.700 -0.143 0.000 0.791 208 A N -0.518 122.017 122.820 -0.476 0.000 2.093 208 A HA -0.177 4.142 4.320 -0.001 0.000 0.222 208 A C 1.766 179.153 177.584 -0.327 0.000 1.162 208 A CA 2.256 54.033 52.037 -0.434 0.000 0.655 208 A CB -1.126 17.559 19.000 -0.526 0.000 0.805 208 A HN 0.384 nan 8.150 nan 0.000 0.461 209 S N -3.284 112.210 115.700 -0.344 0.000 3.031 209 S HA 0.345 4.815 4.470 -0.001 0.000 0.253 209 S C 0.308 174.880 174.600 -0.047 0.000 0.996 209 S CA 0.598 58.738 58.200 -0.100 0.000 1.098 209 S CB -0.422 62.809 63.200 0.051 0.000 1.042 209 S HN 0.742 nan 8.310 nan 0.000 0.593 210 S N 1.428 117.079 115.700 -0.082 0.000 3.559 210 S HA -0.136 4.334 4.470 -0.001 0.000 0.369 210 S C 0.112 174.703 174.600 -0.015 0.000 0.987 210 S CA 1.090 59.262 58.200 -0.046 0.000 1.187 210 S CB -2.083 61.098 63.200 -0.033 0.000 0.914 210 S HN 0.813 nan 8.310 nan 0.000 0.480 211 T N 2.265 116.822 114.554 0.005 0.000 2.794 211 T HA 0.516 4.865 4.350 -0.001 0.000 0.280 211 T C 0.011 174.707 174.700 -0.006 0.000 0.987 211 T CA -0.605 61.508 62.100 0.022 0.000 0.993 211 T CB 1.376 70.289 68.868 0.075 0.000 0.939 211 T HN 0.233 nan 8.240 nan 0.000 0.449 212 K N 2.462 122.849 120.400 -0.022 0.000 2.578 212 K HA 0.640 4.959 4.320 -0.001 0.000 0.250 212 K C -1.349 175.223 176.600 -0.045 0.000 0.955 212 K CA -0.672 55.591 56.287 -0.041 0.000 0.825 212 K CB 2.147 34.626 32.500 -0.036 0.000 1.151 212 K HN 0.302 nan 8.250 nan 0.000 0.432 213 V N 1.921 121.794 119.914 -0.068 0.000 2.823 213 V HA 0.431 4.550 4.120 -0.001 0.000 0.312 213 V C -0.880 175.162 176.094 -0.087 0.000 1.072 213 V CA -0.873 61.386 62.300 -0.068 0.000 0.937 213 V CB 2.299 34.075 31.823 -0.078 0.000 1.013 213 V HN 0.727 nan 8.190 nan 0.000 0.430 214 D N 2.581 122.942 120.400 -0.065 0.000 2.757 214 D HA 0.439 5.078 4.640 -0.001 0.000 0.249 214 D C -1.002 175.274 176.300 -0.041 0.000 1.168 214 D CA -0.642 53.316 54.000 -0.069 0.000 0.870 214 D CB 2.927 43.702 40.800 -0.041 0.000 1.411 214 D HN 0.337 nan 8.370 nan 0.000 0.525 215 K N 1.877 122.246 120.400 -0.053 0.000 2.450 215 K HA 0.212 4.531 4.320 -0.001 0.000 0.257 215 K C -0.794 175.839 176.600 0.055 0.000 0.953 215 K CA -0.684 55.606 56.287 0.006 0.000 0.844 215 K CB 1.382 33.885 32.500 0.004 0.000 1.103 215 K HN 0.161 nan 8.250 nan 0.000 0.429 216 K N 5.271 125.727 120.400 0.093 0.000 2.276 216 K HA 0.226 4.545 4.320 -0.001 0.000 0.283 216 K C -0.231 176.492 176.600 0.205 0.000 1.044 216 K CA -0.559 55.817 56.287 0.149 0.000 0.944 216 K CB 0.515 33.092 32.500 0.128 0.000 1.012 216 K HN 0.546 nan 8.250 nan 0.000 0.472 217 I N 6.068 126.808 120.570 0.283 0.000 2.293 217 I HA 0.021 4.190 4.170 -0.001 0.000 0.299 217 I C 0.214 176.639 176.117 0.512 0.000 1.153 217 I CA -0.022 61.479 61.300 0.335 0.000 1.302 217 I CB -0.125 38.005 38.000 0.217 0.000 1.460 217 I HN 0.339 nan 8.210 nan 0.000 0.552 218 V N 9.370 129.497 119.914 0.354 0.000 2.567 218 V HA 0.478 4.597 4.120 -0.001 0.000 0.289 218 V C -1.742 174.531 176.094 0.298 0.000 1.049 218 V CA -1.303 61.155 62.300 0.264 0.000 0.969 218 V CB 1.709 33.614 31.823 0.136 0.000 0.995 218 V HN 0.524 nan 8.190 nan 0.000 0.471 219 P HA 0.000 nan 4.420 nan 0.000 0.216 219 P CA 0.000 63.155 63.100 0.091 0.000 0.800 219 P CB 0.000 31.557 31.700 -0.238 0.000 0.726