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 1rzk_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGAE VKKPGSSVKV ScKASGDTFI RYSFTWVRQA PGQGLEWMGR DATA SEQUENCE ITILDVAHYA PHLQGRVTIT ADKSTSTVYL ELRSDDTAVY FcAGVYEGEL DATA SEQUENCE KHWGQGTLVT VSSASTKGPS VFPLAPSSKS TSGGTAALGc LVKDYFPEPV DATA SEQUENCE TVSWNSGALT SGVHTFPAVL QSSGLYSLSS VVTVPSSSLG TQTYIcNVNH DATA SEQUENCE KPSNTKVDKK VEPK 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 0.000 176.584 176.600 -0.026 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.745 29.700 0.075 0.000 0.812 2 V N -0.196 119.565 119.914 -0.254 0.000 3.185 2 V HA 0.450 4.570 4.120 -0.000 0.000 0.305 2 V C -0.150 175.911 176.094 -0.055 0.000 1.090 2 V CA -0.285 61.849 62.300 -0.277 0.000 1.107 2 V CB 0.992 32.439 31.823 -0.627 0.000 1.061 2 V HN 0.444 nan 8.190 nan 0.000 0.480 3 Q N 2.225 122.006 119.800 -0.031 0.000 2.292 3 Q HA 0.678 5.018 4.340 -0.000 0.000 0.270 3 Q C -1.085 174.929 176.000 0.023 0.000 1.024 3 Q CA -0.227 55.600 55.803 0.039 0.000 0.768 3 Q CB 1.892 30.652 28.738 0.036 0.000 1.250 3 Q HN 0.809 nan 8.270 nan 0.000 0.447 4 L N 1.972 123.226 121.223 0.051 0.000 2.282 4 L HA 0.732 5.071 4.340 -0.000 0.000 0.288 4 L C -0.492 176.408 176.870 0.049 0.000 1.033 4 L CA -1.133 53.732 54.840 0.041 0.000 0.807 4 L CB 1.190 43.278 42.059 0.047 0.000 1.209 4 L HN 0.269 nan 8.230 nan 0.000 0.423 5 V N 3.021 122.954 119.914 0.031 0.000 2.555 5 V HA 0.391 4.511 4.120 -0.000 0.000 0.302 5 V C -0.121 176.005 176.094 0.053 0.000 1.038 5 V CA -0.607 61.719 62.300 0.044 0.000 0.887 5 V CB 2.300 34.140 31.823 0.029 0.000 0.991 5 V HN 0.760 nan 8.190 nan 0.000 0.434 6 E N 1.527 121.779 120.200 0.087 0.000 2.249 6 E HA 0.541 4.891 4.350 -0.000 0.000 0.263 6 E C -0.397 176.269 176.600 0.110 0.000 0.950 6 E CA -0.598 55.881 56.400 0.131 0.000 0.827 6 E CB 1.978 31.793 29.700 0.191 0.000 1.220 6 E HN 0.774 nan 8.360 nan 0.000 0.411 7 S N -0.092 115.686 115.700 0.130 0.000 2.617 7 S HA 0.346 4.816 4.470 -0.000 0.000 0.259 7 S C 0.659 175.304 174.600 0.074 0.000 1.301 7 S CA -0.568 57.687 58.200 0.090 0.000 0.984 7 S CB 0.788 64.042 63.200 0.091 0.000 0.954 7 S HN 0.596 nan 8.310 nan 0.000 0.572 8 G N -0.386 108.442 108.800 0.046 0.000 2.606 8 G HA2 0.499 4.459 3.960 -0.000 0.000 0.252 8 G HA3 0.499 4.459 3.960 -0.000 0.000 0.252 8 G C 0.126 175.040 174.900 0.024 0.000 1.206 8 G CA -0.444 44.674 45.100 0.030 0.000 0.861 8 G HN 1.211 nan 8.290 nan 0.000 0.561 9 A N 0.592 123.420 122.820 0.012 0.000 2.477 9 A HA 0.506 4.826 4.320 -0.000 0.000 0.246 9 A C 0.274 177.850 177.584 -0.012 0.000 1.078 9 A CA 0.084 52.123 52.037 0.004 0.000 0.770 9 A CB 0.250 19.243 19.000 -0.011 0.000 1.011 9 A HN 0.661 nan 8.150 nan 0.000 0.494 10 E N 0.814 121.007 120.200 -0.011 0.000 2.256 10 E HA 0.497 4.847 4.350 -0.000 0.000 0.267 10 E C -1.369 175.224 176.600 -0.011 0.000 0.892 10 E CA -0.777 55.611 56.400 -0.019 0.000 0.775 10 E CB 2.335 32.019 29.700 -0.027 0.000 1.207 10 E HN 0.330 nan 8.360 nan 0.000 0.420 11 V N 4.158 124.067 119.914 -0.008 0.000 2.277 11 V HA 0.238 4.358 4.120 -0.000 0.000 0.269 11 V C -0.304 175.827 176.094 0.062 0.000 1.036 11 V CA -0.642 61.675 62.300 0.028 0.000 0.821 11 V CB 0.250 32.080 31.823 0.010 0.000 1.052 11 V HN 0.463 nan 8.190 nan 0.000 0.462 12 K N 3.633 124.072 120.400 0.065 0.000 2.156 12 K HA 0.609 4.929 4.320 -0.000 0.000 0.250 12 K C -0.337 176.310 176.600 0.078 0.000 0.955 12 K CA -0.764 55.552 56.287 0.049 0.000 0.855 12 K CB 2.336 34.840 32.500 0.008 0.000 1.101 12 K HN 0.442 nan 8.250 nan 0.000 0.434 13 K N 1.857 122.290 120.400 0.056 0.000 2.098 13 K HA 0.331 4.651 4.320 -0.000 0.000 0.261 13 K C -2.387 174.232 176.600 0.032 0.000 0.987 13 K CA -1.894 54.425 56.287 0.053 0.000 0.916 13 K CB 0.576 33.100 32.500 0.039 0.000 1.039 13 K HN 0.213 nan 8.250 nan 0.000 0.455 14 P HA -0.145 nan 4.420 nan 0.000 0.263 14 P C 0.450 177.755 177.300 0.008 0.000 1.168 14 P CA 1.230 64.342 63.100 0.020 0.000 0.759 14 P CB 0.326 32.035 31.700 0.015 0.000 0.782 15 G N 1.117 109.919 108.800 0.003 0.000 2.184 15 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.264 15 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.264 15 G C 0.644 175.535 174.900 -0.014 0.000 0.975 15 G CA 0.465 45.561 45.100 -0.006 0.000 0.642 15 G HN 0.758 nan 8.290 nan 0.000 0.536 16 S N -1.120 114.572 115.700 -0.014 0.000 2.552 16 S HA 0.783 5.253 4.470 -0.000 0.000 0.271 16 S C 0.493 175.068 174.600 -0.042 0.000 1.168 16 S CA 0.865 59.050 58.200 -0.024 0.000 1.026 16 S CB 1.514 64.703 63.200 -0.017 0.000 1.120 16 S HN 1.451 nan 8.310 nan 0.000 0.514 17 S N -0.363 115.304 115.700 -0.055 0.000 2.541 17 S HA 0.681 5.151 4.470 -0.000 0.000 0.280 17 S C -1.534 173.008 174.600 -0.097 0.000 1.112 17 S CA -0.564 57.587 58.200 -0.081 0.000 0.925 17 S CB 1.411 64.562 63.200 -0.081 0.000 1.067 17 S HN 0.720 nan 8.310 nan 0.000 0.479 18 V N 4.007 123.838 119.914 -0.139 0.000 2.789 18 V HA 0.738 4.858 4.120 -0.000 0.000 0.311 18 V C -1.180 174.794 176.094 -0.201 0.000 1.073 18 V CA -0.680 61.525 62.300 -0.159 0.000 0.921 18 V CB 2.061 33.774 31.823 -0.184 0.000 1.009 18 V HN 0.965 nan 8.190 nan 0.000 0.426 19 K N 4.391 124.691 120.400 -0.167 0.000 2.502 19 K HA 0.718 5.038 4.320 -0.000 0.000 0.254 19 K C -1.666 174.861 176.600 -0.121 0.000 0.947 19 K CA -0.482 55.706 56.287 -0.164 0.000 0.834 19 K CB 1.909 34.333 32.500 -0.128 0.000 1.112 19 K HN 0.546 nan 8.250 nan 0.000 0.427 20 V N 3.440 123.235 119.914 -0.199 0.000 2.427 20 V HA 0.328 4.448 4.120 -0.000 0.000 0.286 20 V C 0.081 176.209 176.094 0.057 0.000 1.034 20 V CA -0.669 61.567 62.300 -0.106 0.000 0.893 20 V CB 1.424 33.111 31.823 -0.226 0.000 0.982 20 V HN 0.934 nan 8.190 nan 0.000 0.452 21 S N 3.176 118.980 115.700 0.173 0.000 2.687 21 S HA 0.644 5.114 4.470 -0.000 0.000 0.283 21 S C -0.445 174.261 174.600 0.176 0.000 1.170 21 S CA -0.673 57.610 58.200 0.138 0.000 1.008 21 S CB 1.699 64.974 63.200 0.126 0.000 1.026 21 S HN 0.912 nan 8.310 nan 0.000 0.541 22 c N 2.176 120.776 118.600 0.001 0.000 2.892 22 c HA 0.609 5.179 4.570 -0.000 0.000 0.360 22 c C -0.735 173.277 174.090 -0.130 0.000 1.054 22 c CA -0.624 55.707 56.329 0.003 0.000 1.326 22 c CB 0.020 42.535 42.510 0.009 0.000 1.806 22 c HN 1.083 nan 8.230 nan 0.000 0.490 23 K N 3.948 124.301 120.400 -0.079 0.000 2.297 23 K HA 0.683 5.003 4.320 -0.000 0.000 0.286 23 K C -0.081 176.494 176.600 -0.041 0.000 1.053 23 K CA 0.241 56.479 56.287 -0.083 0.000 0.940 23 K CB 0.945 33.417 32.500 -0.046 0.000 1.019 23 K HN 0.823 nan 8.250 nan 0.000 0.475 24 A N 3.675 126.491 122.820 -0.006 0.000 2.271 24 A HA 0.600 4.920 4.320 -0.000 0.000 0.317 24 A C -0.880 176.747 177.584 0.071 0.000 1.245 24 A CA -0.404 51.683 52.037 0.083 0.000 0.857 24 A CB 0.441 19.608 19.000 0.278 0.000 1.175 24 A HN 0.849 nan 8.150 nan 0.000 0.512 25 S N 0.950 116.658 115.700 0.012 0.000 2.588 25 S HA 0.804 5.274 4.470 -0.000 0.000 0.275 25 S C 0.396 174.981 174.600 -0.025 0.000 1.130 25 S CA 0.062 58.266 58.200 0.006 0.000 0.855 25 S CB 1.391 64.593 63.200 0.003 0.000 1.116 25 S HN 2.508 nan 8.310 nan 0.000 0.472 26 G N 0.295 109.090 108.800 -0.007 0.000 2.179 26 G HA2 0.006 3.966 3.960 -0.000 0.000 0.220 26 G HA3 0.006 3.966 3.960 -0.000 0.000 0.220 26 G C -0.314 174.579 174.900 -0.011 0.000 0.990 26 G CA 0.425 45.517 45.100 -0.014 0.000 0.646 26 G HN 1.099 nan 8.290 nan 0.000 0.517 27 D N -1.684 118.723 120.400 0.012 0.000 2.865 27 D HA 0.446 5.086 4.640 -0.000 0.000 0.343 27 D C -0.450 175.957 176.300 0.179 0.000 1.372 27 D CA 0.358 54.410 54.000 0.087 0.000 0.862 27 D CB 0.048 40.916 40.800 0.115 0.000 1.425 27 D HN -0.000 nan 8.370 nan 0.000 0.501 28 T N 1.924 116.650 114.554 0.287 0.000 2.738 28 T HA 0.137 4.487 4.350 -0.000 0.000 0.293 28 T C 0.980 175.938 174.700 0.431 0.000 0.913 28 T CA -0.071 62.212 62.100 0.306 0.000 1.103 28 T CB -0.274 68.745 68.868 0.253 0.000 0.880 28 T HN 0.259 nan 8.240 nan 0.000 0.526 29 F N 4.838 124.930 119.950 0.237 0.000 2.043 29 F HA -0.187 4.339 4.527 -0.000 0.000 0.297 29 F C 2.049 178.067 175.800 0.363 0.000 1.121 29 F CA 1.781 59.957 58.000 0.292 0.000 1.199 29 F CB -0.285 38.807 39.000 0.153 0.000 0.968 29 F HN 0.714 nan 8.300 nan 0.000 0.478 30 I N -1.414 119.372 120.570 0.360 0.000 3.010 30 I HA -0.156 4.014 4.170 -0.000 0.000 0.271 30 I C 1.778 177.922 176.117 0.046 0.000 1.293 30 I CA 1.152 62.569 61.300 0.195 0.000 1.452 30 I CB -0.680 37.434 38.000 0.189 0.000 1.082 30 I HN 0.148 nan 8.210 nan 0.000 0.484 31 R N -0.386 120.141 120.500 0.046 0.000 2.317 31 R HA 0.216 4.556 4.340 -0.000 0.000 0.208 31 R C -0.632 175.350 176.300 -0.530 0.000 0.914 31 R CA 0.064 56.032 56.100 -0.220 0.000 1.060 31 R CB 0.204 30.419 30.300 -0.141 0.000 1.015 31 R HN 0.333 nan 8.270 nan 0.000 0.498 32 Y N -0.492 119.629 120.300 -0.298 0.000 2.468 32 Y HA 0.251 4.801 4.550 -0.000 0.000 0.342 32 Y C 0.246 175.768 175.900 -0.629 0.000 1.021 32 Y CA -1.158 56.604 58.100 -0.562 0.000 1.079 32 Y CB 1.941 39.849 38.460 -0.920 0.000 1.226 32 Y HN -0.152 nan 8.280 nan 0.000 0.460 33 S N 2.121 117.530 115.700 -0.485 0.000 2.449 33 S HA 0.745 5.215 4.470 -0.000 0.000 0.310 33 S C -1.207 173.108 174.600 -0.475 0.000 1.096 33 S CA -0.678 57.348 58.200 -0.291 0.000 1.095 33 S CB 0.251 63.361 63.200 -0.149 0.000 1.007 33 S HN 0.349 nan 8.310 nan 0.000 0.474 34 F N 1.172 121.060 119.950 -0.103 0.000 2.458 34 F HA 0.654 5.181 4.527 -0.000 0.000 0.330 34 F C 0.881 176.594 175.800 -0.144 0.000 1.082 34 F CA -0.547 57.354 58.000 -0.166 0.000 0.995 34 F CB 2.216 41.096 39.000 -0.200 0.000 1.170 34 F HN 0.512 nan 8.300 nan 0.000 0.478 35 T N 1.022 115.512 114.554 -0.107 0.000 2.893 35 T HA 0.333 4.683 4.350 -0.000 0.000 0.293 35 T C -1.539 172.981 174.700 -0.300 0.000 1.027 35 T CA -0.653 61.376 62.100 -0.119 0.000 0.988 35 T CB 0.864 69.710 68.868 -0.038 0.000 1.043 35 T HN 0.386 nan 8.240 nan 0.000 0.461 36 W N 1.782 123.022 121.300 -0.101 0.000 2.433 36 W HA 0.655 5.315 4.660 0.000 0.000 0.315 36 W C -0.703 175.808 176.519 -0.014 0.000 1.087 36 W CA -0.538 56.804 57.345 -0.005 0.000 1.205 36 W CB 1.266 30.756 29.460 0.049 0.000 1.288 36 W HN 0.282 nan 8.180 nan 0.000 0.504 37 V N 5.172 125.279 119.914 0.321 0.000 2.443 37 V HA 0.452 4.572 4.120 -0.000 0.000 0.293 37 V C -0.243 176.113 176.094 0.437 0.000 1.021 37 V CA -1.124 61.394 62.300 0.364 0.000 0.848 37 V CB 1.245 33.358 31.823 0.484 0.000 0.998 37 V HN 0.560 nan 8.190 nan 0.000 0.424 38 R N 3.744 124.383 120.500 0.231 0.000 2.573 38 R HA 0.804 5.144 4.340 -0.000 0.000 0.272 38 R C -0.547 175.754 176.300 0.002 0.000 1.009 38 R CA -0.713 55.329 56.100 -0.096 0.000 1.059 38 R CB 1.211 31.201 30.300 -0.517 0.000 1.112 38 R HN 0.622 nan 8.270 nan 0.000 0.517 39 Q N 1.560 121.292 119.800 -0.113 0.000 2.309 39 Q HA 0.492 4.832 4.340 -0.000 0.000 0.254 39 Q C -1.515 174.448 176.000 -0.062 0.000 0.938 39 Q CA -0.629 55.182 55.803 0.014 0.000 0.789 39 Q CB 1.946 30.805 28.738 0.201 0.000 1.313 39 Q HN 0.913 nan 8.270 nan 0.000 0.438 40 A N 5.087 127.888 122.820 -0.032 0.000 2.386 40 A HA 0.569 4.889 4.320 -0.000 0.000 0.248 40 A C -2.215 175.386 177.584 0.027 0.000 1.082 40 A CA -1.111 50.921 52.037 -0.008 0.000 0.789 40 A CB -0.134 18.877 19.000 0.019 0.000 1.025 40 A HN 0.671 nan 8.150 nan 0.000 0.490 41 P HA 0.035 nan 4.420 nan 0.000 0.265 41 P C 1.048 178.385 177.300 0.061 0.000 1.187 41 P CA 1.636 64.774 63.100 0.064 0.000 0.766 41 P CB 0.529 32.288 31.700 0.099 0.000 0.820 42 G N 1.474 110.309 108.800 0.058 0.000 2.451 42 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.253 42 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.253 42 G C 0.504 175.430 174.900 0.044 0.000 1.033 42 G CA 0.208 45.338 45.100 0.050 0.000 0.633 42 G HN 0.608 nan 8.290 nan 0.000 0.537 43 Q N 0.739 120.566 119.800 0.045 0.000 2.397 43 Q HA 0.545 4.885 4.340 -0.000 0.000 0.193 43 Q C 0.810 176.839 176.000 0.049 0.000 1.083 43 Q CA 0.543 56.371 55.803 0.043 0.000 1.108 43 Q CB 0.482 29.244 28.738 0.040 0.000 1.172 43 Q HN 0.633 nan 8.270 nan 0.000 0.617 44 G N -0.693 108.138 108.800 0.051 0.000 2.685 44 G HA2 0.554 4.514 3.960 -0.000 0.000 0.298 44 G HA3 0.554 4.514 3.960 -0.000 0.000 0.298 44 G C -0.689 174.264 174.900 0.089 0.000 1.277 44 G CA -0.917 44.219 45.100 0.061 0.000 0.986 44 G HN 0.402 nan 8.290 nan 0.000 0.487 45 L N 0.170 121.459 121.223 0.110 0.000 2.559 45 L HA 0.191 4.531 4.340 -0.000 0.000 0.282 45 L C 0.524 177.497 176.870 0.172 0.000 1.232 45 L CA 0.480 55.423 54.840 0.172 0.000 0.885 45 L CB 0.296 42.469 42.059 0.190 0.000 1.131 45 L HN 0.700 nan 8.230 nan 0.000 0.498 46 E N 3.121 123.442 120.200 0.202 0.000 2.260 46 E HA 0.139 4.489 4.350 -0.000 0.000 0.266 46 E C -1.401 175.367 176.600 0.280 0.000 0.887 46 E CA -0.857 55.663 56.400 0.201 0.000 0.777 46 E CB 0.987 30.765 29.700 0.130 0.000 1.205 46 E HN 0.478 nan 8.360 nan 0.000 0.414 47 W N 7.117 128.501 121.300 0.140 0.000 2.565 47 W HA 0.113 4.773 4.660 -0.000 0.000 0.325 47 W C 0.341 176.974 176.519 0.191 0.000 1.408 47 W CA 0.125 57.565 57.345 0.159 0.000 1.350 47 W CB 0.575 30.108 29.460 0.122 0.000 1.426 47 W HN 0.758 nan 8.180 nan 0.000 0.538 48 M N 4.563 124.011 119.600 -0.253 0.000 2.435 48 M HA 0.233 4.713 4.480 -0.000 0.000 0.265 48 M C 1.104 177.094 176.300 -0.517 0.000 1.104 48 M CA 1.211 56.398 55.300 -0.188 0.000 1.140 48 M CB -0.110 32.541 32.600 0.084 0.000 1.372 48 M HN 0.560 nan 8.290 nan 0.000 0.456 49 G N 0.618 108.668 108.800 -1.249 0.000 2.352 49 G HA2 0.292 4.251 3.960 -0.000 0.000 0.302 49 G HA3 0.292 4.251 3.960 -0.000 0.000 0.302 49 G C -1.847 172.649 174.900 -0.672 0.000 1.370 49 G CA -0.991 43.390 45.100 -1.198 0.000 0.918 49 G HN 0.256 nan 8.290 nan 0.000 0.610 50 R N -0.265 120.102 120.500 -0.222 0.000 2.566 50 R HA 0.716 5.056 4.340 -0.000 0.000 0.271 50 R C -0.894 175.441 176.300 0.058 0.000 1.071 50 R CA -0.804 55.340 56.100 0.073 0.000 0.915 50 R CB 1.774 32.291 30.300 0.361 0.000 1.228 50 R HN 0.799 nan 8.270 nan 0.000 0.449 51 I N 1.388 122.016 120.570 0.096 0.000 4.512 51 I HA 0.511 4.681 4.170 -0.000 0.000 0.215 51 I C -0.253 175.929 176.117 0.109 0.000 1.360 51 I CA -0.371 60.981 61.300 0.087 0.000 1.370 51 I CB 2.096 40.179 38.000 0.139 0.000 1.496 51 I HN 0.861 nan 8.210 nan 0.000 0.536 52 T N -0.103 114.518 114.554 0.113 0.000 3.482 52 T HA 0.148 4.498 4.350 -0.000 0.000 0.195 52 T C 1.433 176.215 174.700 0.137 0.000 0.940 52 T CA 0.537 62.734 62.100 0.162 0.000 1.044 52 T CB -0.450 68.522 68.868 0.172 0.000 1.209 52 T HN 0.571 nan 8.240 nan 0.000 0.318 53 I N 1.172 121.802 120.570 0.100 0.000 2.182 53 I HA -0.226 3.944 4.170 -0.000 0.000 0.248 53 I C 1.823 177.983 176.117 0.071 0.000 1.073 53 I CA 1.678 63.030 61.300 0.087 0.000 1.335 53 I CB -0.030 37.994 38.000 0.040 0.000 1.031 53 I HN 0.136 nan 8.210 nan 0.000 0.420 54 L N 0.434 121.690 121.223 0.056 0.000 2.418 54 L HA -0.035 4.305 4.340 -0.000 0.000 0.218 54 L C 0.881 177.781 176.870 0.051 0.000 1.125 54 L CA 1.404 56.272 54.840 0.047 0.000 0.835 54 L CB -0.714 41.369 42.059 0.040 0.000 0.953 54 L HN 0.376 nan 8.230 nan 0.000 0.454 55 D N -1.386 119.054 120.400 0.068 0.000 2.981 55 D HA -0.164 4.476 4.640 -0.000 0.000 0.223 55 D C -0.465 175.855 176.300 0.032 0.000 1.151 55 D CA 0.556 54.597 54.000 0.068 0.000 0.827 55 D CB -0.859 39.981 40.800 0.067 0.000 1.101 55 D HN 0.015 nan 8.370 nan 0.000 0.426 56 V N -0.238 119.679 119.914 0.005 0.000 2.715 56 V HA 0.931 5.051 4.120 -0.000 0.000 0.310 56 V C 0.317 176.322 176.094 -0.149 0.000 1.054 56 V CA -0.089 62.166 62.300 -0.076 0.000 0.928 56 V CB 1.936 33.717 31.823 -0.071 0.000 1.007 56 V HN 0.331 nan 8.190 nan 0.000 0.437 57 A N 2.917 125.548 122.820 -0.316 0.000 2.455 57 A HA 0.833 5.153 4.320 -0.000 0.000 0.300 57 A C -1.344 175.791 177.584 -0.748 0.000 1.040 57 A CA -0.539 51.244 52.037 -0.424 0.000 0.697 57 A CB 1.094 19.869 19.000 -0.375 0.000 1.265 57 A HN 0.971 nan 8.150 nan 0.000 0.407 58 H N 0.050 118.913 119.070 -0.345 0.000 2.529 58 H HA 0.698 5.254 4.556 -0.000 0.000 0.348 58 H C -1.148 173.970 175.328 -0.350 0.000 1.152 58 H CA -0.037 55.898 56.048 -0.189 0.000 1.202 58 H CB 1.236 31.061 29.762 0.105 0.000 1.562 58 H HN 0.653 nan 8.280 nan 0.000 0.515 59 Y N -0.512 119.933 120.300 0.242 0.000 2.686 59 Y HA 0.626 5.176 4.550 -0.000 0.000 0.330 59 Y C 0.134 176.180 175.900 0.244 0.000 1.082 59 Y CA -1.623 56.535 58.100 0.096 0.000 1.158 59 Y CB 0.862 39.344 38.460 0.038 0.000 1.333 59 Y HN 0.707 nan 8.280 nan 0.000 0.519 60 A N 1.470 124.492 122.820 0.337 0.000 2.409 60 A HA 0.362 4.682 4.320 -0.000 0.000 0.262 60 A C -1.958 175.828 177.584 0.337 0.000 1.113 60 A CA -1.274 51.005 52.037 0.404 0.000 0.790 60 A CB -0.067 19.116 19.000 0.305 0.000 1.046 60 A HN 0.622 nan 8.150 nan 0.000 0.496 61 P HA -0.223 nan 4.420 nan 0.000 0.216 61 P C 0.481 177.900 177.300 0.197 0.000 1.167 61 P CA 1.826 65.083 63.100 0.261 0.000 0.914 61 P CB -0.107 31.776 31.700 0.305 0.000 0.793 62 H N -2.089 117.052 119.070 0.118 0.000 2.568 62 H HA 0.076 4.632 4.556 0.000 0.000 0.275 62 H C 1.466 176.839 175.328 0.074 0.000 1.028 62 H CA 0.753 56.854 56.048 0.089 0.000 1.173 62 H CB -0.918 28.899 29.762 0.092 0.000 1.335 62 H HN 0.184 nan 8.280 nan 0.000 0.614 63 L N -1.315 120.010 121.223 0.171 0.000 2.902 63 L HA 0.100 4.440 4.340 -0.000 0.000 0.254 63 L C 0.554 177.421 176.870 -0.005 0.000 1.115 63 L CA -0.119 54.773 54.840 0.087 0.000 0.947 63 L CB 0.297 42.420 42.059 0.106 0.000 1.369 63 L HN 0.030 nan 8.230 nan 0.000 0.538 64 Q N 1.276 121.088 119.800 0.019 0.000 2.398 64 Q HA -0.002 4.338 4.340 -0.000 0.000 0.329 64 Q C 1.146 177.089 176.000 -0.096 0.000 1.079 64 Q CA 1.719 57.488 55.803 -0.056 0.000 1.041 64 Q CB 0.525 29.284 28.738 0.035 0.000 1.084 64 Q HN 0.517 nan 8.270 nan 0.000 0.386 65 G N 3.810 112.503 108.800 -0.179 0.000 2.611 65 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.208 65 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.208 65 G C 0.672 175.482 174.900 -0.150 0.000 1.201 65 G CA 0.172 45.191 45.100 -0.135 0.000 0.739 65 G HN 0.628 nan 8.290 nan 0.000 0.528 66 R N 0.500 120.921 120.500 -0.131 0.000 2.317 66 R HA 0.633 4.973 4.340 -0.000 0.000 0.208 66 R C 0.560 176.771 176.300 -0.149 0.000 0.914 66 R CA 0.655 56.686 56.100 -0.114 0.000 1.060 66 R CB 0.694 30.957 30.300 -0.062 0.000 1.015 66 R HN 0.758 nan 8.270 nan 0.000 0.498 67 V N 0.326 120.098 119.914 -0.237 0.000 2.962 67 V HA 0.564 4.684 4.120 -0.000 0.000 0.313 67 V C -1.378 174.469 176.094 -0.412 0.000 1.099 67 V CA -0.385 61.766 62.300 -0.248 0.000 0.971 67 V CB 2.668 34.411 31.823 -0.134 0.000 1.028 67 V HN 0.238 nan 8.190 nan 0.000 0.430 68 T N 6.232 120.694 114.554 -0.154 0.000 2.956 68 T HA 0.625 4.975 4.350 -0.000 0.000 0.312 68 T C -1.212 173.610 174.700 0.203 0.000 1.151 68 T CA -0.221 61.908 62.100 0.048 0.000 1.024 68 T CB 1.424 70.272 68.868 -0.033 0.000 1.140 68 T HN 0.573 nan 8.240 nan 0.000 0.473 69 I N 2.912 123.697 120.570 0.358 0.000 2.499 69 I HA 0.563 4.732 4.170 -0.000 0.000 0.288 69 I C 0.086 176.318 176.117 0.192 0.000 1.048 69 I CA -0.665 60.764 61.300 0.214 0.000 1.062 69 I CB 2.242 40.364 38.000 0.203 0.000 1.238 69 I HN 0.755 nan 8.210 nan 0.000 0.426 70 T N 2.313 116.993 114.554 0.210 0.000 2.883 70 T HA 0.923 5.273 4.350 -0.000 0.000 0.296 70 T C -0.864 173.999 174.700 0.272 0.000 1.117 70 T CA -0.919 61.307 62.100 0.211 0.000 1.006 70 T CB 2.354 71.326 68.868 0.173 0.000 1.191 70 T HN 0.700 nan 8.240 nan 0.000 0.508 71 A N 1.001 123.963 122.820 0.238 0.000 2.422 71 A HA 0.669 4.989 4.320 -0.000 0.000 0.302 71 A C -1.314 176.369 177.584 0.166 0.000 1.041 71 A CA -0.706 51.462 52.037 0.219 0.000 0.708 71 A CB 1.737 20.922 19.000 0.307 0.000 1.257 71 A HN 0.842 nan 8.150 nan 0.000 0.414 72 D N 1.988 122.430 120.400 0.069 0.000 2.473 72 D HA 0.287 4.927 4.640 -0.000 0.000 0.226 72 D C 0.716 176.874 176.300 -0.236 0.000 1.089 72 D CA -0.211 53.794 54.000 0.008 0.000 0.883 72 D CB 0.957 41.828 40.800 0.119 0.000 1.029 72 D HN 0.507 nan 8.370 nan 0.000 0.517 73 K N 0.880 121.183 120.400 -0.160 0.000 2.209 73 K HA -0.083 4.237 4.320 -0.000 0.000 0.204 73 K C 1.883 178.338 176.600 -0.243 0.000 1.048 73 K CA 0.869 57.004 56.287 -0.254 0.000 0.940 73 K CB 0.237 32.747 32.500 0.017 0.000 0.729 73 K HN 0.239 nan 8.250 nan 0.000 0.451 74 S N 0.670 116.285 115.700 -0.142 0.000 2.343 74 S HA -0.153 4.317 4.470 -0.000 0.000 0.219 74 S C 2.212 176.728 174.600 -0.140 0.000 1.033 74 S CA 1.989 60.128 58.200 -0.101 0.000 1.014 74 S CB -0.666 62.502 63.200 -0.054 0.000 0.915 74 S HN 0.555 nan 8.310 nan 0.000 0.435 75 T N -1.587 112.873 114.554 -0.156 0.000 3.100 75 T HA 0.250 4.600 4.350 -0.000 0.000 0.253 75 T C 0.771 175.311 174.700 -0.268 0.000 1.118 75 T CA 0.743 62.752 62.100 -0.152 0.000 1.058 75 T CB -0.098 68.721 68.868 -0.081 0.000 0.953 75 T HN 0.240 nan 8.240 nan 0.000 0.515 76 S N 0.421 115.818 115.700 -0.505 0.000 3.787 76 S HA -0.128 4.342 4.470 -0.000 0.000 0.321 76 S C 0.043 174.183 174.600 -0.767 0.000 1.119 76 S CA 0.706 58.365 58.200 -0.902 0.000 0.918 76 S CB -1.923 61.035 63.200 -0.403 0.000 0.913 76 S HN 0.858 nan 8.310 nan 0.000 0.506 77 T N 1.116 115.292 114.554 -0.630 0.000 2.912 77 T HA 0.700 5.050 4.350 -0.000 0.000 0.288 77 T C -0.206 174.202 174.700 -0.488 0.000 1.030 77 T CA -0.556 61.249 62.100 -0.492 0.000 1.020 77 T CB 1.973 70.515 68.868 -0.544 0.000 1.056 77 T HN 0.173 nan 8.240 nan 0.000 0.480 78 V N 2.083 121.699 119.914 -0.496 0.000 2.715 78 V HA 0.611 4.731 4.120 -0.000 0.000 0.310 78 V C -1.425 174.481 176.094 -0.314 0.000 1.054 78 V CA -0.810 61.326 62.300 -0.273 0.000 0.928 78 V CB 1.496 33.185 31.823 -0.223 0.000 1.007 78 V HN 0.821 nan 8.190 nan 0.000 0.437 79 Y N 3.171 123.597 120.300 0.210 0.000 2.536 79 Y HA 0.688 5.238 4.550 0.000 0.000 0.347 79 Y C -0.381 175.420 175.900 -0.165 0.000 1.000 79 Y CA -1.027 57.108 58.100 0.059 0.000 1.051 79 Y CB 1.961 40.405 38.460 -0.026 0.000 1.259 79 Y HN 0.355 nan 8.280 nan 0.000 0.468 80 L N 3.064 123.998 121.223 -0.481 0.000 2.404 80 L HA 0.534 4.874 4.340 -0.000 0.000 0.272 80 L C -1.242 175.307 176.870 -0.535 0.000 0.980 80 L CA -0.305 54.005 54.840 -0.885 0.000 0.836 80 L CB 1.640 42.369 42.059 -2.216 0.000 1.238 80 L HN 0.932 nan 8.230 nan 0.000 0.408 81 E N 5.316 125.323 120.200 -0.321 0.000 2.227 81 E HA 0.782 5.132 4.350 -0.000 0.000 0.268 81 E C -1.840 174.620 176.600 -0.233 0.000 0.907 81 E CA -0.669 55.579 56.400 -0.253 0.000 0.786 81 E CB 2.210 31.809 29.700 -0.169 0.000 1.191 81 E HN 0.688 nan 8.360 nan 0.000 0.411 82 L N 3.216 124.429 121.223 -0.017 0.000 2.611 82 L HA 0.479 4.819 4.340 -0.000 0.000 0.260 82 L C -0.592 176.292 176.870 0.023 0.000 0.924 82 L CA -0.712 54.129 54.840 0.002 0.000 0.901 82 L CB 2.055 44.112 42.059 -0.003 0.000 1.369 82 L HN 0.572 nan 8.230 nan 0.000 0.415 83 R N 0.120 120.645 120.500 0.042 0.000 2.875 83 R HA 0.489 4.829 4.340 -0.000 0.000 0.251 83 R C 1.003 177.342 176.300 0.065 0.000 1.123 83 R CA -0.250 55.878 56.100 0.047 0.000 1.064 83 R CB 1.459 31.788 30.300 0.048 0.000 1.205 83 R HN 0.719 nan 8.270 nan 0.000 0.503 84 S N 0.257 115.993 115.700 0.060 0.000 2.368 84 S HA -0.167 4.303 4.470 -0.000 0.000 0.224 84 S C 1.320 175.973 174.600 0.089 0.000 1.029 84 S CA 1.526 59.771 58.200 0.074 0.000 0.988 84 S CB -0.415 62.816 63.200 0.051 0.000 0.838 84 S HN 0.757 nan 8.310 nan 0.000 0.462 85 D N 1.621 122.067 120.400 0.077 0.000 2.263 85 D HA -0.153 4.487 4.640 -0.000 0.000 0.208 85 D C 0.898 177.260 176.300 0.104 0.000 0.971 85 D CA 1.027 55.075 54.000 0.081 0.000 0.867 85 D CB -0.747 40.094 40.800 0.069 0.000 0.929 85 D HN 0.327 nan 8.370 nan 0.000 0.492 86 D N 0.579 121.055 120.400 0.127 0.000 2.310 86 D HA -0.048 4.592 4.640 -0.000 0.000 0.212 86 D C 0.216 176.666 176.300 0.249 0.000 0.965 86 D CA 0.531 54.650 54.000 0.197 0.000 0.879 86 D CB -0.433 40.471 40.800 0.173 0.000 0.921 86 D HN 0.144 nan 8.370 nan 0.000 0.510 87 T N 1.348 116.011 114.554 0.181 0.000 2.831 87 T HA 0.386 4.736 4.350 -0.000 0.000 0.291 87 T C 0.249 175.024 174.700 0.124 0.000 0.981 87 T CA 0.255 62.466 62.100 0.185 0.000 1.174 87 T CB 0.519 69.493 68.868 0.177 0.000 0.929 87 T HN 0.172 nan 8.240 nan 0.000 0.532 88 A N 3.203 126.085 122.820 0.103 0.000 2.456 88 A HA 0.583 4.903 4.320 -0.000 0.000 0.294 88 A C -1.223 176.268 177.584 -0.156 0.000 1.057 88 A CA -0.786 51.189 52.037 -0.104 0.000 0.623 88 A CB 0.829 19.637 19.000 -0.319 0.000 1.338 88 A HN 0.527 nan 8.150 nan 0.000 0.464 89 V N 1.458 121.205 119.914 -0.279 0.000 2.348 89 V HA 0.340 4.460 4.120 -0.000 0.000 0.270 89 V C -1.150 174.625 176.094 -0.532 0.000 1.037 89 V CA 0.050 62.143 62.300 -0.346 0.000 0.872 89 V CB 0.094 31.637 31.823 -0.466 0.000 1.002 89 V HN 0.617 nan 8.190 nan 0.000 0.464 90 Y N 5.216 125.419 120.300 -0.163 0.000 2.452 90 Y HA 0.457 5.007 4.550 -0.000 0.000 0.348 90 Y C 0.091 176.075 175.900 0.140 0.000 0.985 90 Y CA -0.227 57.911 58.100 0.065 0.000 1.214 90 Y CB 0.510 39.060 38.460 0.150 0.000 1.136 90 Y HN 0.487 nan 8.280 nan 0.000 0.523 91 F N 2.176 122.388 119.950 0.436 0.000 2.385 91 F HA 0.392 4.919 4.527 -0.000 0.000 0.336 91 F C 0.281 176.080 175.800 -0.001 0.000 1.100 91 F CA -1.077 57.111 58.000 0.314 0.000 1.116 91 F CB 0.873 40.150 39.000 0.462 0.000 1.166 91 F HN 0.376 nan 8.300 nan 0.000 0.511 92 c N 3.485 122.010 118.600 -0.125 0.000 2.295 92 c HA 0.921 5.491 4.570 -0.000 0.000 0.331 92 c C -0.331 173.474 174.090 -0.476 0.000 1.280 92 c CA -0.279 55.517 56.329 -0.888 0.000 1.746 92 c CB -1.022 40.977 42.510 -0.852 0.000 2.328 92 c HN 0.908 nan 8.230 nan 0.000 0.521 93 A N 4.413 126.853 122.820 -0.634 0.000 2.486 93 A HA 0.928 5.248 4.320 -0.000 0.000 0.300 93 A C -0.333 176.967 177.584 -0.473 0.000 1.048 93 A CA 0.048 51.645 52.037 -0.734 0.000 0.696 93 A CB 1.393 19.449 19.000 -1.573 0.000 1.278 93 A HN 1.555 nan 8.150 nan 0.000 0.405 94 G N -0.761 107.819 108.800 -0.366 0.000 2.680 94 G HA2 0.730 4.690 3.960 -0.000 0.000 0.290 94 G HA3 0.730 4.690 3.960 -0.000 0.000 0.290 94 G C -1.657 173.145 174.900 -0.164 0.000 1.355 94 G CA -0.553 44.318 45.100 -0.382 0.000 0.903 94 G HN 1.681 nan 8.290 nan 0.000 0.474 95 V N -0.152 119.681 119.914 -0.134 0.000 3.012 95 V HA 0.610 4.730 4.120 -0.000 0.000 0.307 95 V C -1.521 174.532 176.094 -0.069 0.000 1.166 95 V CA -1.005 61.312 62.300 0.027 0.000 0.974 95 V CB 1.928 33.720 31.823 -0.052 0.000 1.040 95 V HN 0.837 nan 8.190 nan 0.000 0.428 96 Y N 3.484 123.614 120.300 -0.284 0.000 2.397 96 Y HA 0.392 4.942 4.550 -0.000 0.000 0.335 96 Y C 1.138 176.768 175.900 -0.451 0.000 1.213 96 Y CA 0.261 57.898 58.100 -0.772 0.000 1.391 96 Y CB 1.376 39.533 38.460 -0.506 0.000 1.293 96 Y HN 0.744 nan 8.280 nan 0.000 0.557 97 E N 2.730 122.319 120.200 -1.019 0.000 2.485 97 E HA 0.291 4.641 4.350 -0.000 0.000 0.213 97 E C 0.561 176.724 176.600 -0.729 0.000 0.923 97 E CA 0.700 56.698 56.400 -0.671 0.000 1.054 97 E CB 0.675 30.093 29.700 -0.469 0.000 1.077 97 E HN 0.904 nan 8.360 nan 0.000 0.509 98 G N 1.650 109.678 108.800 -1.287 0.000 2.408 98 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.682 98 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.682 98 G C -0.704 173.898 174.900 -0.497 0.000 1.303 98 G CA -0.687 43.979 45.100 -0.723 0.000 0.966 98 G HN 0.009 nan 8.290 nan 0.000 0.560 99 E N -0.052 120.027 120.200 -0.201 0.000 2.413 99 E HA 0.141 4.491 4.350 -0.000 0.000 0.204 99 E C 0.660 177.194 176.600 -0.110 0.000 1.275 99 E CA 0.380 56.722 56.400 -0.096 0.000 1.090 99 E CB -0.386 29.297 29.700 -0.029 0.000 1.145 99 E HN 0.427 nan 8.360 nan 0.000 0.472 100 L N 0.757 122.009 121.223 0.048 0.000 2.264 100 L HA 0.304 4.644 4.340 -0.000 0.000 0.287 100 L C 1.267 178.184 176.870 0.079 0.000 1.039 100 L CA -0.652 54.143 54.840 -0.076 0.000 0.829 100 L CB 1.124 42.928 42.059 -0.426 0.000 1.211 100 L HN -0.079 nan 8.230 nan 0.000 0.427 101 K N 1.721 122.163 120.400 0.070 0.000 2.116 101 K HA 0.064 4.384 4.320 -0.000 0.000 0.203 101 K C 0.471 177.066 176.600 -0.009 0.000 1.052 101 K CA 1.173 57.511 56.287 0.085 0.000 0.952 101 K CB 0.310 32.894 32.500 0.140 0.000 0.729 101 K HN 0.480 nan 8.250 nan 0.000 0.446 102 H N -0.745 118.336 119.070 0.018 0.000 2.551 102 H HA 0.134 4.690 4.556 -0.000 0.000 0.321 102 H C -1.032 174.263 175.328 -0.055 0.000 1.028 102 H CA -0.798 55.272 56.048 0.037 0.000 1.215 102 H CB 0.532 30.274 29.762 -0.033 0.000 1.414 102 H HN 0.074 nan 8.280 nan 0.000 0.480 103 W N 1.331 122.629 121.300 -0.003 0.000 2.578 103 W HA 0.454 5.114 4.660 -0.000 0.000 0.346 103 W C 0.793 177.318 176.519 0.009 0.000 1.075 103 W CA -0.492 56.834 57.345 -0.033 0.000 1.233 103 W CB 1.200 30.583 29.460 -0.129 0.000 1.358 103 W HN 0.616 nan 8.180 nan 0.000 0.574 104 G N 0.403 109.371 108.800 0.280 0.000 2.580 104 G HA2 0.295 4.255 3.960 -0.000 0.000 0.278 104 G HA3 0.295 4.255 3.960 -0.000 0.000 0.278 104 G C 0.394 175.488 174.900 0.323 0.000 1.212 104 G CA -0.458 44.777 45.100 0.225 0.000 0.939 104 G HN 0.592 nan 8.290 nan 0.000 0.513 105 Q N -0.871 119.076 119.800 0.246 0.000 2.297 105 Q HA 0.348 4.688 4.340 -0.000 0.000 0.204 105 Q C 1.067 177.266 176.000 0.332 0.000 0.962 105 Q CA 0.675 56.621 55.803 0.239 0.000 0.879 105 Q CB -0.072 28.755 28.738 0.149 0.000 0.947 105 Q HN 1.632 nan 8.270 nan 0.000 0.462 106 G N -0.626 108.387 108.800 0.356 0.000 3.039 106 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.686 106 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.686 106 G C -0.720 174.215 174.900 0.057 0.000 1.066 106 G CA -0.379 44.812 45.100 0.152 0.000 0.774 106 G HN 0.177 nan 8.290 nan 0.000 0.591 107 T N 2.835 117.423 114.554 0.056 0.000 2.812 107 T HA 0.548 4.898 4.350 -0.000 0.000 0.282 107 T C 0.032 174.774 174.700 0.071 0.000 0.990 107 T CA -0.511 61.647 62.100 0.097 0.000 0.960 107 T CB 1.682 70.659 68.868 0.181 0.000 0.948 107 T HN 1.046 nan 8.240 nan 0.000 0.438 108 L N 5.062 126.305 121.223 0.034 0.000 2.326 108 L HA 0.689 5.029 4.340 -0.000 0.000 0.278 108 L C -0.932 175.988 176.870 0.082 0.000 1.092 108 L CA -0.272 54.592 54.840 0.041 0.000 0.810 108 L CB 0.883 42.936 42.059 -0.010 0.000 1.153 108 L HN 0.439 nan 8.230 nan 0.000 0.439 109 V N 3.753 123.762 119.914 0.158 0.000 2.443 109 V HA 0.441 4.561 4.120 -0.000 0.000 0.293 109 V C -0.344 175.835 176.094 0.140 0.000 1.021 109 V CA -0.549 61.827 62.300 0.126 0.000 0.848 109 V CB 1.819 33.705 31.823 0.105 0.000 0.998 109 V HN 0.874 nan 8.190 nan 0.000 0.424 110 T N 2.476 117.089 114.554 0.097 0.000 2.781 110 T HA 0.530 4.880 4.350 -0.000 0.000 0.305 110 T C -0.311 174.501 174.700 0.187 0.000 1.001 110 T CA -0.564 61.628 62.100 0.154 0.000 0.950 110 T CB 1.189 70.125 68.868 0.114 0.000 0.955 110 T HN 0.249 nan 8.240 nan 0.000 0.471 111 V N 3.512 123.535 119.914 0.181 0.000 2.288 111 V HA 0.619 4.739 4.120 -0.000 0.000 0.266 111 V C 0.294 176.483 176.094 0.158 0.000 1.048 111 V CA -0.235 62.152 62.300 0.145 0.000 0.842 111 V CB 0.266 32.152 31.823 0.106 0.000 1.064 111 V HN 1.021 nan 8.190 nan 0.000 0.472 112 S N 2.720 118.527 115.700 0.179 0.000 2.607 112 S HA 0.418 4.888 4.470 -0.000 0.000 0.273 112 S C 0.930 175.557 174.600 0.044 0.000 1.148 112 S CA 0.149 58.416 58.200 0.112 0.000 0.833 112 S CB 2.240 65.529 63.200 0.150 0.000 1.130 112 S HN 0.769 nan 8.310 nan 0.000 0.470 113 S N 1.488 117.166 115.700 -0.036 0.000 2.558 113 S HA 0.414 4.883 4.470 -0.000 0.000 0.217 113 S C 0.921 175.444 174.600 -0.127 0.000 0.975 113 S CA 0.237 58.404 58.200 -0.056 0.000 0.912 113 S CB -0.436 62.732 63.200 -0.053 0.000 0.776 113 S HN 1.060 nan 8.310 nan 0.000 0.526 114 A N 1.526 124.170 122.820 -0.292 0.000 2.346 114 A HA 0.643 4.963 4.320 -0.000 0.000 0.255 114 A C 0.364 177.753 177.584 -0.325 0.000 1.113 114 A CA -0.220 51.517 52.037 -0.501 0.000 0.798 114 A CB 0.302 18.628 19.000 -1.124 0.000 1.073 114 A HN 0.403 nan 8.150 nan 0.000 0.502 115 S N -1.280 114.301 115.700 -0.198 0.000 2.532 115 S HA 0.536 5.006 4.470 -0.000 0.000 0.301 115 S C -0.095 174.700 174.600 0.325 0.000 1.083 115 S CA -0.457 57.794 58.200 0.086 0.000 1.025 115 S CB 0.927 64.155 63.200 0.048 0.000 1.056 115 S HN 0.773 nan 8.310 nan 0.000 0.494 116 T N 4.689 119.465 114.554 0.369 0.000 2.831 116 T HA 0.224 4.574 4.350 -0.000 0.000 0.291 116 T C -0.303 174.531 174.700 0.223 0.000 0.981 116 T CA 0.428 62.722 62.100 0.324 0.000 1.174 116 T CB -0.552 68.386 68.868 0.117 0.000 0.929 116 T HN 0.623 nan 8.240 nan 0.000 0.532 117 K N 1.731 122.298 120.400 0.278 0.000 2.588 117 K HA 0.598 4.918 4.320 -0.000 0.000 0.250 117 K C 0.202 176.966 176.600 0.274 0.000 0.972 117 K CA -1.192 55.224 56.287 0.215 0.000 0.821 117 K CB 1.194 33.816 32.500 0.203 0.000 1.249 117 K HN 0.507 nan 8.250 nan 0.000 0.442 118 G N 3.347 112.258 108.800 0.185 0.000 2.720 118 G HA2 0.174 4.134 3.960 -0.000 0.000 0.237 118 G HA3 0.174 4.134 3.960 -0.000 0.000 0.237 118 G C -2.006 173.046 174.900 0.252 0.000 1.239 118 G CA -0.696 44.550 45.100 0.245 0.000 0.847 118 G HN 0.560 nan 8.290 nan 0.000 0.593 119 P HA 0.372 nan 4.420 nan 0.000 0.317 119 P C -0.718 176.579 177.300 -0.005 0.000 1.307 119 P CA -0.541 62.628 63.100 0.116 0.000 0.749 119 P CB 1.352 33.060 31.700 0.013 0.000 1.377 120 S N -0.935 114.697 115.700 -0.115 0.000 2.720 120 S HA 0.320 4.790 4.470 -0.000 0.000 0.278 120 S C -0.559 173.654 174.600 -0.644 0.000 1.172 120 S CA -0.557 57.431 58.200 -0.353 0.000 1.019 120 S CB 0.880 63.879 63.200 -0.336 0.000 1.049 120 S HN 0.157 nan 8.310 nan 0.000 0.483 121 V N 4.007 123.586 119.914 -0.559 0.000 2.465 121 V HA 0.559 4.679 4.120 -0.000 0.000 0.279 121 V C -1.006 174.751 176.094 -0.562 0.000 1.045 121 V CA -0.299 61.729 62.300 -0.454 0.000 0.938 121 V CB 0.358 32.042 31.823 -0.232 0.000 0.986 121 V HN 0.744 nan 8.190 nan 0.000 0.467 122 F N 5.784 125.763 119.950 0.050 0.000 2.507 122 F HA 0.508 5.035 4.527 -0.000 0.000 0.328 122 F C -2.098 173.750 175.800 0.079 0.000 1.136 122 F CA -3.037 54.997 58.000 0.057 0.000 0.930 122 F CB 1.908 40.941 39.000 0.055 0.000 1.166 122 F HN 0.309 nan 8.300 nan 0.000 0.436 123 P HA 0.114 nan 4.420 nan 0.000 0.268 123 P C -0.801 176.624 177.300 0.208 0.000 1.205 123 P CA -0.194 63.039 63.100 0.222 0.000 0.771 123 P CB 1.375 33.188 31.700 0.188 0.000 0.858 124 L N 3.136 124.484 121.223 0.209 0.000 2.272 124 L HA 0.361 4.701 4.340 -0.000 0.000 0.284 124 L C 0.838 177.780 176.870 0.121 0.000 1.045 124 L CA -0.494 54.437 54.840 0.152 0.000 0.842 124 L CB 0.192 42.339 42.059 0.146 0.000 1.224 124 L HN 0.421 nan 8.230 nan 0.000 0.430 125 A N 5.810 128.690 122.820 0.100 0.000 2.572 125 A HA 0.197 4.517 4.320 -0.000 0.000 0.256 125 A C -1.997 175.625 177.584 0.063 0.000 1.041 125 A CA -0.522 51.565 52.037 0.083 0.000 0.790 125 A CB -0.979 18.059 19.000 0.063 0.000 0.947 125 A HN 0.502 nan 8.150 nan 0.000 0.518 126 P HA 0.055 nan 4.420 nan 0.000 0.262 126 P C -0.065 177.252 177.300 0.028 0.000 1.199 126 P CA 0.311 63.431 63.100 0.034 0.000 0.763 126 P CB 0.457 32.190 31.700 0.056 0.000 0.790 127 S N 2.385 118.093 115.700 0.013 0.000 2.870 127 S HA -0.047 4.423 4.470 -0.000 0.000 0.334 127 S C 1.509 176.118 174.600 0.015 0.000 1.115 127 S CA 0.317 58.525 58.200 0.013 0.000 1.570 127 S CB -0.599 62.605 63.200 0.005 0.000 1.405 127 S HN 0.472 nan 8.310 nan 0.000 0.605 128 S N 2.743 118.456 115.700 0.021 0.000 2.470 128 S HA 0.029 4.499 4.470 -0.000 0.000 0.222 128 S C 1.533 176.143 174.600 0.017 0.000 1.024 128 S CA 0.136 58.349 58.200 0.022 0.000 0.931 128 S CB 0.077 63.294 63.200 0.029 0.000 0.791 128 S HN 0.796 nan 8.310 nan 0.000 0.513 129 K N -0.100 120.309 120.400 0.015 0.000 2.440 129 K HA 0.428 4.748 4.320 -0.000 0.000 0.206 129 K C 0.722 177.328 176.600 0.009 0.000 1.025 129 K CA -0.017 56.277 56.287 0.012 0.000 1.135 129 K CB 0.642 33.149 32.500 0.012 0.000 0.856 129 K HN 0.091 nan 8.250 nan 0.000 0.502 130 S N -0.141 115.564 115.700 0.009 0.000 3.313 130 S HA 0.116 4.586 4.470 -0.000 0.000 0.247 130 S C 0.097 174.700 174.600 0.004 0.000 1.058 130 S CA 0.041 58.245 58.200 0.007 0.000 0.794 130 S CB 0.829 64.033 63.200 0.007 0.000 0.842 130 S HN 0.272 nan 8.310 nan 0.000 0.526 131 T N 1.495 116.051 114.554 0.003 0.000 2.829 131 T HA 0.771 5.121 4.350 -0.000 0.000 0.280 131 T C -0.534 174.167 174.700 0.001 0.000 0.999 131 T CA -0.325 61.775 62.100 -0.000 0.000 0.983 131 T CB 1.871 70.736 68.868 -0.006 0.000 0.968 131 T HN 0.217 nan 8.240 nan 0.000 0.446 132 S N 0.703 116.403 115.700 0.001 0.000 2.757 132 S HA 0.706 5.176 4.470 -0.000 0.000 0.285 132 S C 0.977 175.577 174.600 0.001 0.000 1.196 132 S CA 0.603 58.805 58.200 0.003 0.000 0.856 132 S CB 0.911 64.115 63.200 0.005 0.000 1.212 132 S HN 1.458 nan 8.310 nan 0.000 0.516 133 G N 0.079 108.880 108.800 0.002 0.000 2.498 133 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.229 133 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.229 133 G C 0.994 175.894 174.900 -0.001 0.000 1.156 133 G CA 1.021 46.121 45.100 0.001 0.000 0.680 133 G HN 1.654 nan 8.290 nan 0.000 0.512 134 G N -0.948 107.850 108.800 -0.004 0.000 2.449 134 G HA2 0.603 4.563 3.960 -0.000 0.000 0.192 134 G HA3 0.603 4.563 3.960 -0.000 0.000 0.192 134 G C 0.441 175.336 174.900 -0.009 0.000 1.776 134 G CA 1.430 46.526 45.100 -0.007 0.000 0.699 134 G HN 1.720 nan 8.290 nan 0.000 0.745 135 T N -2.188 112.356 114.554 -0.017 0.000 2.901 135 T HA 0.773 5.123 4.350 -0.000 0.000 0.293 135 T C -0.828 173.853 174.700 -0.031 0.000 1.084 135 T CA -0.069 62.015 62.100 -0.026 0.000 1.008 135 T CB 2.153 70.995 68.868 -0.045 0.000 1.170 135 T HN 1.180 nan 8.240 nan 0.000 0.509 136 A N 0.441 123.236 122.820 -0.042 0.000 2.435 136 A HA 0.927 5.247 4.320 -0.000 0.000 0.304 136 A C -0.273 177.256 177.584 -0.091 0.000 1.064 136 A CA -0.824 51.186 52.037 -0.045 0.000 0.727 136 A CB 1.305 20.295 19.000 -0.018 0.000 1.284 136 A HN 1.538 nan 8.150 nan 0.000 0.415 137 A N 1.405 124.173 122.820 -0.086 0.000 2.305 137 A HA 0.794 5.114 4.320 -0.000 0.000 0.322 137 A C -0.231 177.283 177.584 -0.116 0.000 1.187 137 A CA -0.348 51.612 52.037 -0.130 0.000 0.825 137 A CB 0.190 19.135 19.000 -0.091 0.000 1.164 137 A HN 1.944 nan 8.150 nan 0.000 0.498 138 L N -0.076 121.028 121.223 -0.198 0.000 2.397 138 L HA 1.085 5.424 4.340 -0.000 0.000 0.251 138 L C -0.036 176.712 176.870 -0.203 0.000 1.064 138 L CA -0.492 54.267 54.840 -0.135 0.000 0.859 138 L CB 1.711 43.701 42.059 -0.115 0.000 1.468 138 L HN 1.188 nan 8.230 nan 0.000 0.411 139 G N -1.048 107.761 108.800 0.015 0.000 2.428 139 G HA2 0.491 4.451 3.960 -0.000 0.000 0.305 139 G HA3 0.491 4.451 3.960 -0.000 0.000 0.305 139 G C -1.939 173.292 174.900 0.552 0.000 1.260 139 G CA -0.250 44.984 45.100 0.225 0.000 0.853 139 G HN 0.825 nan 8.290 nan 0.000 0.480 140 c N -1.115 117.842 118.600 0.596 0.000 2.719 140 c HA 0.843 5.413 4.570 -0.000 0.000 0.327 140 c C -0.554 173.692 174.090 0.261 0.000 1.238 140 c CA -0.381 56.150 56.329 0.337 0.000 1.727 140 c CB 1.385 43.982 42.510 0.146 0.000 2.256 140 c HN 0.749 nan 8.230 nan 0.000 0.489 141 L N 2.282 123.627 121.223 0.202 0.000 2.470 141 L HA 0.454 4.794 4.340 -0.000 0.000 0.253 141 L C -0.611 176.349 176.870 0.149 0.000 1.163 141 L CA 0.120 55.081 54.840 0.201 0.000 0.932 141 L CB 0.749 42.955 42.059 0.246 0.000 1.213 141 L HN 0.531 nan 8.230 nan 0.000 0.485 142 V N 3.390 123.374 119.914 0.116 0.000 2.416 142 V HA 0.102 4.222 4.120 -0.000 0.000 0.267 142 V C 0.590 176.786 176.094 0.171 0.000 1.007 142 V CA 0.112 62.463 62.300 0.086 0.000 1.102 142 V CB -0.146 31.738 31.823 0.102 0.000 1.035 142 V HN 0.612 nan 8.190 nan 0.000 0.473 143 K N 3.627 124.103 120.400 0.127 0.000 2.208 143 K HA 0.322 4.642 4.320 -0.000 0.000 0.247 143 K C -0.437 176.256 176.600 0.156 0.000 0.953 143 K CA -0.695 55.694 56.287 0.171 0.000 0.837 143 K CB 1.098 33.766 32.500 0.278 0.000 1.131 143 K HN 0.732 nan 8.250 nan 0.000 0.431 144 D N 2.471 122.937 120.400 0.109 0.000 2.927 144 D HA -0.234 4.406 4.640 -0.000 0.000 0.236 144 D C -0.955 175.464 176.300 0.198 0.000 1.163 144 D CA 1.179 55.243 54.000 0.107 0.000 0.801 144 D CB -1.343 39.530 40.800 0.122 0.000 0.975 144 D HN 0.475 nan 8.370 nan 0.000 0.413 145 Y N -0.847 119.557 120.300 0.173 0.000 2.633 145 Y HA 0.830 5.380 4.550 -0.000 0.000 0.339 145 Y C -1.164 174.995 175.900 0.432 0.000 1.045 145 Y CA -1.974 56.247 58.100 0.202 0.000 1.098 145 Y CB 1.577 39.992 38.460 -0.074 0.000 1.296 145 Y HN 0.005 nan 8.280 nan 0.000 0.494 146 F N 2.581 122.976 119.950 0.741 0.000 2.725 146 F HA 0.444 4.971 4.527 -0.000 0.000 0.311 146 F C -2.548 173.532 175.800 0.468 0.000 1.121 146 F CA -1.907 56.425 58.000 0.554 0.000 0.978 146 F CB 2.108 41.304 39.000 0.327 0.000 1.274 146 F HN 0.354 nan 8.300 nan 0.000 0.440 147 P HA 0.126 nan 4.420 nan 0.000 0.215 147 P C -0.705 176.319 177.300 -0.460 0.000 1.157 147 P CA 1.060 63.310 63.100 -1.417 0.000 0.869 147 P CB 1.233 32.139 31.700 -1.323 0.000 0.781 148 E N -1.573 118.555 120.200 -0.121 0.000 2.375 148 E HA 0.202 4.552 4.350 -0.000 0.000 0.280 148 E C -2.887 173.677 176.600 -0.059 0.000 1.219 148 E CA -0.815 55.544 56.400 -0.068 0.000 0.973 148 E CB 0.237 29.755 29.700 -0.303 0.000 1.166 148 E HN -0.038 nan 8.360 nan 0.000 0.416 149 P HA 0.635 nan 4.420 nan 0.000 0.317 149 P C -1.306 175.897 177.300 -0.161 0.000 1.301 149 P CA -0.666 62.388 63.100 -0.077 0.000 0.799 149 P CB 1.286 32.954 31.700 -0.054 0.000 1.344 150 V N -0.849 118.920 119.914 -0.243 0.000 2.709 150 V HA 0.471 4.591 4.120 -0.000 0.000 0.308 150 V C -0.659 175.337 176.094 -0.163 0.000 1.062 150 V CA -0.295 61.803 62.300 -0.337 0.000 0.901 150 V CB 1.859 33.241 31.823 -0.735 0.000 1.003 150 V HN 0.678 nan 8.190 nan 0.000 0.425 151 T N 5.272 119.749 114.554 -0.129 0.000 2.928 151 T HA 0.768 5.118 4.350 -0.000 0.000 0.284 151 T C -0.724 173.928 174.700 -0.079 0.000 1.008 151 T CA -0.486 61.570 62.100 -0.073 0.000 1.057 151 T CB 1.684 70.519 68.868 -0.054 0.000 1.018 151 T HN 0.623 nan 8.240 nan 0.000 0.493 152 V N 1.486 121.375 119.914 -0.040 0.000 2.733 152 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 152 V C -0.624 175.466 176.094 -0.007 0.000 1.084 152 V CA -0.697 61.576 62.300 -0.046 0.000 0.905 152 V CB 2.324 34.156 31.823 0.014 0.000 1.010 152 V HN 0.985 nan 8.190 nan 0.000 0.424 153 S N 2.276 117.930 115.700 -0.077 0.000 2.541 153 S HA 0.677 5.147 4.470 -0.000 0.000 0.271 153 S C -1.890 172.645 174.600 -0.108 0.000 1.133 153 S CA -0.647 57.557 58.200 0.006 0.000 0.876 153 S CB 1.712 64.914 63.200 0.004 0.000 1.105 153 S HN 0.593 nan 8.310 nan 0.000 0.470 154 W N 1.833 123.139 121.300 0.009 0.000 2.520 154 W HA 0.512 5.172 4.660 -0.000 0.000 0.323 154 W C 0.210 176.758 176.519 0.049 0.000 1.062 154 W CA -0.136 57.226 57.345 0.028 0.000 1.215 154 W CB 0.380 29.848 29.460 0.013 0.000 1.340 154 W HN 0.809 nan 8.180 nan 0.000 0.516 155 N N 1.821 120.660 118.700 0.232 0.000 2.771 155 N HA -0.254 4.485 4.740 -0.000 0.000 0.249 155 N C 0.565 176.126 175.510 0.085 0.000 1.069 155 N CA 1.349 54.503 53.050 0.174 0.000 0.688 155 N CB -1.521 37.103 38.487 0.228 0.000 0.928 155 N HN 0.537 nan 8.380 nan 0.000 0.551 156 S N -2.526 113.191 115.700 0.028 0.000 2.769 156 S HA -0.235 4.235 4.470 -0.000 0.000 0.264 156 S C 1.168 175.776 174.600 0.014 0.000 1.288 156 S CA 2.521 60.724 58.200 0.006 0.000 1.378 156 S CB -1.294 61.914 63.200 0.013 0.000 1.702 156 S HN 2.071 nan 8.310 nan 0.000 0.656 157 G N -1.139 107.686 108.800 0.042 0.000 2.273 157 G HA2 0.237 4.197 3.960 -0.000 0.000 0.162 157 G HA3 0.237 4.197 3.960 -0.000 0.000 0.162 157 G C 0.715 175.654 174.900 0.064 0.000 1.006 157 G CA 1.057 46.184 45.100 0.046 0.000 0.704 157 G HN 1.512 nan 8.290 nan 0.000 0.487 158 A N 0.114 122.983 122.820 0.083 0.000 1.849 158 A HA 0.602 4.922 4.320 -0.000 0.000 0.214 158 A C 1.431 179.073 177.584 0.097 0.000 1.269 158 A CA 1.446 53.531 52.037 0.080 0.000 0.605 158 A CB -0.391 18.656 19.000 0.079 0.000 0.937 158 A HN 1.223 nan 8.150 nan 0.000 0.461 159 L N 2.597 123.905 121.223 0.142 0.000 2.400 159 L HA 0.164 4.504 4.340 -0.000 0.000 0.262 159 L C 1.046 177.997 176.870 0.135 0.000 1.309 159 L CA 1.332 56.248 54.840 0.127 0.000 1.186 159 L CB -0.552 41.602 42.059 0.158 0.000 1.375 159 L HN 0.442 nan 8.230 nan 0.000 0.433 160 T N -2.599 112.008 114.554 0.089 0.000 3.040 160 T HA 0.245 4.595 4.350 -0.000 0.000 0.250 160 T C 0.865 175.576 174.700 0.019 0.000 1.058 160 T CA -0.075 62.076 62.100 0.086 0.000 0.988 160 T CB -0.080 68.832 68.868 0.073 0.000 0.993 160 T HN 0.426 nan 8.240 nan 0.000 0.519 161 S N 0.913 116.606 115.700 -0.011 0.000 2.585 161 S HA 0.555 5.025 4.470 -0.000 0.000 0.277 161 S C 1.221 175.753 174.600 -0.113 0.000 1.241 161 S CA -0.044 58.127 58.200 -0.048 0.000 1.041 161 S CB 0.827 64.007 63.200 -0.033 0.000 0.987 161 S HN 0.831 nan 8.310 nan 0.000 0.512 162 G N 0.581 109.292 108.800 -0.148 0.000 2.273 162 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.280 162 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.280 162 G C -0.042 174.657 174.900 -0.336 0.000 1.047 162 G CA 0.338 45.294 45.100 -0.239 0.000 0.869 162 G HN 1.412 nan 8.290 nan 0.000 0.502 163 V N -3.438 116.301 119.914 -0.292 0.000 2.656 163 V HA 0.798 4.918 4.120 -0.000 0.000 0.307 163 V C -0.184 175.803 176.094 -0.178 0.000 1.051 163 V CA -1.397 60.734 62.300 -0.281 0.000 0.893 163 V CB 1.886 33.612 31.823 -0.162 0.000 0.999 163 V HN 0.343 nan 8.190 nan 0.000 0.426 164 H N 2.105 121.038 119.070 -0.228 0.000 2.645 164 H HA 0.423 4.979 4.556 -0.000 0.000 0.257 164 H C -0.445 174.593 175.328 -0.484 0.000 1.269 164 H CA -0.610 55.215 56.048 -0.372 0.000 1.409 164 H CB 1.247 30.717 29.762 -0.485 0.000 1.434 164 H HN 0.821 nan 8.280 nan 0.000 0.505 165 T N 4.068 118.549 114.554 -0.123 0.000 2.727 165 T HA 0.082 4.432 4.350 -0.000 0.000 0.295 165 T C 0.207 174.848 174.700 -0.098 0.000 0.915 165 T CA -0.244 61.844 62.100 -0.019 0.000 1.066 165 T CB -0.235 68.683 68.868 0.083 0.000 0.891 165 T HN 0.206 nan 8.240 nan 0.000 0.516 166 F N 3.969 123.978 119.950 0.098 0.000 2.410 166 F HA 0.350 4.877 4.527 -0.000 0.000 0.334 166 F C -1.645 174.201 175.800 0.077 0.000 1.134 166 F CA -2.531 55.510 58.000 0.069 0.000 1.227 166 F CB -0.300 38.740 39.000 0.067 0.000 1.194 166 F HN 0.331 nan 8.300 nan 0.000 0.571 167 P HA 0.175 nan 4.420 nan 0.000 0.271 167 P C -0.707 176.716 177.300 0.205 0.000 1.218 167 P CA -0.231 62.977 63.100 0.179 0.000 0.780 167 P CB 0.543 32.326 31.700 0.138 0.000 0.901 168 A N 2.486 125.428 122.820 0.204 0.000 2.409 168 A HA 0.366 4.686 4.320 -0.000 0.000 0.246 168 A C -0.243 177.453 177.584 0.188 0.000 1.099 168 A CA 0.184 52.353 52.037 0.219 0.000 0.789 168 A CB 0.031 19.192 19.000 0.267 0.000 1.053 168 A HN 0.386 nan 8.150 nan 0.000 0.503 169 V N 0.668 120.668 119.914 0.143 0.000 2.760 169 V HA 0.323 4.443 4.120 -0.000 0.000 0.309 169 V C -0.802 175.277 176.094 -0.024 0.000 1.077 169 V CA -0.587 61.758 62.300 0.075 0.000 0.910 169 V CB 1.682 33.520 31.823 0.025 0.000 1.008 169 V HN 0.825 nan 8.190 nan 0.000 0.424 170 L N 4.781 125.927 121.223 -0.128 0.000 2.315 170 L HA 0.423 4.763 4.340 -0.000 0.000 0.283 170 L C 0.249 176.969 176.870 -0.250 0.000 1.089 170 L CA 0.663 55.255 54.840 -0.413 0.000 0.833 170 L CB 0.787 42.578 42.059 -0.445 0.000 1.170 170 L HN 0.716 nan 8.230 nan 0.000 0.442 171 Q N 2.549 122.197 119.800 -0.253 0.000 2.260 171 Q HA 0.259 4.599 4.340 -0.000 0.000 0.242 171 Q C 1.255 177.163 176.000 -0.154 0.000 0.932 171 Q CA -0.252 55.458 55.803 -0.154 0.000 0.891 171 Q CB 1.249 29.917 28.738 -0.116 0.000 1.222 171 Q HN 0.770 nan 8.270 nan 0.000 0.453 172 S N 0.570 116.207 115.700 -0.105 0.000 2.407 172 S HA -0.231 4.239 4.470 -0.000 0.000 0.235 172 S C 1.876 176.416 174.600 -0.101 0.000 1.036 172 S CA 1.657 59.802 58.200 -0.092 0.000 1.013 172 S CB -0.307 62.854 63.200 -0.064 0.000 0.820 172 S HN 0.797 nan 8.310 nan 0.000 0.476 173 S N 0.757 116.395 115.700 -0.103 0.000 2.400 173 S HA 0.118 4.588 4.470 -0.000 0.000 0.232 173 S C 1.737 176.246 174.600 -0.151 0.000 1.025 173 S CA 1.176 59.313 58.200 -0.105 0.000 0.993 173 S CB -0.582 62.568 63.200 -0.085 0.000 0.808 173 S HN 0.919 nan 8.310 nan 0.000 0.478 174 G N 0.173 108.854 108.800 -0.197 0.000 2.205 174 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.180 174 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.180 174 G C -0.104 174.601 174.900 -0.325 0.000 1.004 174 G CA -0.081 44.861 45.100 -0.265 0.000 0.670 174 G HN 0.487 nan 8.290 nan 0.000 0.496 175 L N 0.023 121.101 121.223 -0.242 0.000 2.387 175 L HA 0.754 5.094 4.340 -0.000 0.000 0.266 175 L C 0.432 177.144 176.870 -0.264 0.000 1.059 175 L CA -1.447 53.328 54.840 -0.109 0.000 0.801 175 L CB 0.803 42.848 42.059 -0.024 0.000 1.223 175 L HN 0.101 nan 8.230 nan 0.000 0.456 176 Y N -0.502 119.641 120.300 -0.261 0.000 2.534 176 Y HA 0.565 5.115 4.550 -0.000 0.000 0.329 176 Y C 0.288 175.838 175.900 -0.584 0.000 1.154 176 Y CA -0.615 57.217 58.100 -0.447 0.000 1.192 176 Y CB 2.064 40.146 38.460 -0.630 0.000 1.275 176 Y HN 0.480 nan 8.280 nan 0.000 0.491 177 S N 1.891 117.485 115.700 -0.176 0.000 2.584 177 S HA 0.607 5.077 4.470 -0.000 0.000 0.280 177 S C -1.568 173.091 174.600 0.097 0.000 1.162 177 S CA -0.744 57.440 58.200 -0.027 0.000 0.951 177 S CB 0.244 63.455 63.200 0.017 0.000 1.108 177 S HN 0.608 nan 8.310 nan 0.000 0.464 178 L N 2.350 123.701 121.223 0.213 0.000 2.535 178 L HA 1.041 5.381 4.340 -0.000 0.000 0.259 178 L C -0.194 176.806 176.870 0.215 0.000 1.263 178 L CA -0.777 54.198 54.840 0.226 0.000 1.282 178 L CB 0.372 42.602 42.059 0.284 0.000 1.901 178 L HN 0.528 nan 8.230 nan 0.000 0.572 179 S N -1.316 114.564 115.700 0.299 0.000 2.542 179 S HA 0.644 5.113 4.470 -0.000 0.000 0.276 179 S C -1.266 173.630 174.600 0.494 0.000 1.148 179 S CA -0.595 57.809 58.200 0.340 0.000 0.886 179 S CB 1.479 64.813 63.200 0.222 0.000 1.109 179 S HN 0.869 nan 8.310 nan 0.000 0.458 180 S N 1.345 117.305 115.700 0.433 0.000 2.526 180 S HA 0.920 5.390 4.470 -0.000 0.000 0.293 180 S C -0.900 173.949 174.600 0.414 0.000 1.092 180 S CA -0.498 57.968 58.200 0.444 0.000 0.980 180 S CB 1.091 64.621 63.200 0.550 0.000 1.048 180 S HN 1.183 nan 8.310 nan 0.000 0.483 181 V N 1.157 121.164 119.914 0.155 0.000 3.147 181 V HA 0.968 5.088 4.120 -0.000 0.000 0.306 181 V C -1.199 174.636 176.094 -0.432 0.000 1.209 181 V CA -0.728 61.508 62.300 -0.107 0.000 1.023 181 V CB 1.474 33.340 31.823 0.071 0.000 1.059 181 V HN 0.848 nan 8.190 nan 0.000 0.435 182 V N 1.708 121.255 119.914 -0.612 0.000 2.610 182 V HA 0.515 4.635 4.120 -0.000 0.000 0.288 182 V C -0.120 175.684 176.094 -0.484 0.000 1.055 182 V CA 0.295 62.219 62.300 -0.627 0.000 0.902 182 V CB 1.950 33.225 31.823 -0.913 0.000 1.030 182 V HN 1.171 nan 8.190 nan 0.000 0.448 183 T N 7.039 121.387 114.554 -0.342 0.000 2.775 183 T HA 0.457 4.807 4.350 -0.000 0.000 0.287 183 T C -0.062 174.502 174.700 -0.227 0.000 0.909 183 T CA 0.261 62.214 62.100 -0.245 0.000 1.081 183 T CB 0.299 69.060 68.868 -0.178 0.000 0.891 183 T HN 1.071 nan 8.240 nan 0.000 0.544 184 V N 2.023 121.801 119.914 -0.227 0.000 2.914 184 V HA 0.758 4.878 4.120 -0.000 0.000 0.314 184 V C -2.741 173.315 176.094 -0.064 0.000 1.084 184 V CA -3.379 58.830 62.300 -0.152 0.000 0.963 184 V CB 1.871 33.577 31.823 -0.197 0.000 1.025 184 V HN 0.390 nan 8.190 nan 0.000 0.432 185 P HA 0.091 nan 4.420 nan 0.000 0.262 185 P C 0.703 178.031 177.300 0.046 0.000 1.182 185 P CA 0.434 63.541 63.100 0.012 0.000 0.761 185 P CB 1.094 32.805 31.700 0.017 0.000 0.795 186 S N 2.546 118.266 115.700 0.033 0.000 2.382 186 S HA -0.140 4.330 4.470 -0.000 0.000 0.228 186 S C 1.876 176.506 174.600 0.051 0.000 1.027 186 S CA 1.796 60.025 58.200 0.048 0.000 0.991 186 S CB -0.762 62.456 63.200 0.029 0.000 0.823 186 S HN 0.730 nan 8.310 nan 0.000 0.469 187 S N 0.575 116.297 115.700 0.036 0.000 2.584 187 S HA 0.058 4.528 4.470 -0.000 0.000 0.240 187 S C 1.256 175.873 174.600 0.030 0.000 0.975 187 S CA 0.813 59.029 58.200 0.027 0.000 0.949 187 S CB -0.199 63.012 63.200 0.018 0.000 0.761 187 S HN 0.294 nan 8.310 nan 0.000 0.536 188 S N 0.273 116.004 115.700 0.053 0.000 2.663 188 S HA 0.438 4.908 4.470 -0.000 0.000 0.243 188 S C -0.021 174.592 174.600 0.021 0.000 1.009 188 S CA -0.740 57.485 58.200 0.042 0.000 0.988 188 S CB -0.319 62.932 63.200 0.085 0.000 0.896 188 S HN 0.515 nan 8.310 nan 0.000 0.502 189 L N 1.637 122.890 121.223 0.051 0.000 2.259 189 L HA 0.578 4.918 4.340 -0.000 0.000 0.288 189 L C 1.174 178.041 176.870 -0.006 0.000 1.051 189 L CA 0.014 54.884 54.840 0.049 0.000 0.824 189 L CB 0.863 42.986 42.059 0.107 0.000 1.206 189 L HN 0.376 nan 8.230 nan 0.000 0.429 190 G N 1.689 110.454 108.800 -0.059 0.000 2.198 190 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.156 190 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.156 190 G C 0.488 175.353 174.900 -0.059 0.000 1.012 190 G CA 0.290 45.364 45.100 -0.042 0.000 0.692 190 G HN 0.643 nan 8.290 nan 0.000 0.492 191 T N -3.943 110.553 114.554 -0.098 0.000 3.098 191 T HA 0.394 4.744 4.350 -0.000 0.000 0.256 191 T C 0.687 175.309 174.700 -0.130 0.000 0.921 191 T CA 0.893 62.942 62.100 -0.086 0.000 0.916 191 T CB 0.530 69.363 68.868 -0.058 0.000 1.246 191 T HN 0.268 nan 8.240 nan 0.000 0.511 192 Q N 3.957 123.615 119.800 -0.236 0.000 2.626 192 Q HA 0.370 4.710 4.340 -0.000 0.000 0.239 192 Q C -0.331 175.356 176.000 -0.521 0.000 1.101 192 Q CA -0.279 55.332 55.803 -0.320 0.000 0.918 192 Q CB 0.106 28.643 28.738 -0.335 0.000 1.151 192 Q HN 0.537 nan 8.270 nan 0.000 0.531 193 T N 1.194 115.593 114.554 -0.259 0.000 2.695 193 T HA 0.004 4.354 4.350 -0.000 0.000 0.264 193 T C -0.030 174.620 174.700 -0.082 0.000 0.993 193 T CA -0.147 61.855 62.100 -0.164 0.000 1.248 193 T CB -0.407 68.429 68.868 -0.053 0.000 0.946 193 T HN 0.229 nan 8.240 nan 0.000 0.526 194 Y N 3.173 123.553 120.300 0.133 0.000 2.526 194 Y HA 0.422 4.972 4.550 -0.000 0.000 0.330 194 Y C 0.836 176.866 175.900 0.218 0.000 1.156 194 Y CA -1.230 57.014 58.100 0.239 0.000 1.419 194 Y CB 0.237 38.881 38.460 0.306 0.000 1.250 194 Y HN 0.587 nan 8.280 nan 0.000 0.540 195 I N 4.008 124.785 120.570 0.344 0.000 2.563 195 I HA 0.182 4.352 4.170 -0.000 0.000 0.285 195 I C -0.889 175.020 176.117 -0.346 0.000 1.123 195 I CA -0.852 60.452 61.300 0.006 0.000 1.059 195 I CB 1.210 39.207 38.000 -0.005 0.000 1.229 195 I HN 0.663 nan 8.210 nan 0.000 0.442 196 c N 2.965 120.999 118.600 -0.943 0.000 2.527 196 c HA 0.514 5.084 4.570 -0.000 0.000 0.396 196 c C 0.155 173.856 174.090 -0.649 0.000 1.289 196 c CA -0.634 54.813 56.329 -1.470 0.000 2.047 196 c CB -0.409 40.974 42.510 -1.879 0.000 2.568 196 c HN 0.712 nan 8.230 nan 0.000 0.573 197 N N 2.200 120.612 118.700 -0.481 0.000 2.527 197 N HA 0.505 5.245 4.740 -0.000 0.000 0.236 197 N C -0.679 174.696 175.510 -0.225 0.000 0.999 197 N CA -0.260 52.633 53.050 -0.263 0.000 0.935 197 N CB 1.410 39.798 38.487 -0.164 0.000 1.132 197 N HN 0.674 nan 8.380 nan 0.000 0.511 198 V N 2.002 121.792 119.914 -0.206 0.000 2.427 198 V HA 0.442 4.562 4.120 -0.000 0.000 0.286 198 V C 0.038 176.050 176.094 -0.136 0.000 1.034 198 V CA -0.739 61.456 62.300 -0.176 0.000 0.893 198 V CB 1.329 33.041 31.823 -0.184 0.000 0.982 198 V HN 0.633 nan 8.190 nan 0.000 0.452 199 N N 1.590 120.214 118.700 -0.127 0.000 2.240 199 N HA 0.444 5.184 4.740 -0.000 0.000 0.302 199 N C -0.884 174.587 175.510 -0.066 0.000 1.106 199 N CA -0.631 52.370 53.050 -0.081 0.000 0.778 199 N CB 1.715 40.164 38.487 -0.064 0.000 1.431 199 N HN 0.815 nan 8.380 nan 0.000 0.479 200 H N 2.439 121.413 119.070 -0.161 0.000 2.514 200 H HA 0.177 4.733 4.556 -0.000 0.000 0.226 200 H C 0.207 175.460 175.328 -0.125 0.000 1.421 200 H CA -0.487 55.448 56.048 -0.189 0.000 1.394 200 H CB 0.423 30.058 29.762 -0.211 0.000 1.701 200 H HN 0.432 nan 8.280 nan 0.000 0.515 201 K N 0.775 121.152 120.400 -0.038 0.000 2.148 201 K HA -0.172 4.148 4.320 -0.000 0.000 0.213 201 K C -1.076 175.421 176.600 -0.172 0.000 1.050 201 K CA 1.589 57.822 56.287 -0.089 0.000 0.932 201 K CB -1.145 31.319 32.500 -0.062 0.000 0.717 201 K HN 0.515 nan 8.250 nan 0.000 0.462 202 P HA -0.169 nan 4.420 nan 0.000 0.214 202 P C 1.516 178.624 177.300 -0.320 0.000 1.169 202 P CA 2.369 65.265 63.100 -0.340 0.000 0.908 202 P CB -0.130 31.269 31.700 -0.500 0.000 0.791 203 S N -2.658 112.768 115.700 -0.456 0.000 2.527 203 S HA 0.001 4.471 4.470 -0.000 0.000 0.222 203 S C 0.927 175.451 174.600 -0.127 0.000 0.985 203 S CA 0.634 58.697 58.200 -0.228 0.000 0.921 203 S CB -1.201 61.897 63.200 -0.169 0.000 0.772 203 S HN 0.108 nan 8.310 nan 0.000 0.529 204 N N 0.663 119.282 118.700 -0.135 0.000 2.758 204 N HA -0.140 4.599 4.740 -0.000 0.000 0.248 204 N C -1.336 174.146 175.510 -0.047 0.000 1.076 204 N CA 1.121 54.126 53.050 -0.075 0.000 0.696 204 N CB -1.784 36.668 38.487 -0.059 0.000 0.979 204 N HN 0.496 nan 8.380 nan 0.000 0.550 205 T N 0.879 115.411 114.554 -0.037 0.000 2.864 205 T HA 0.214 4.564 4.350 -0.000 0.000 0.310 205 T C -0.414 174.278 174.700 -0.012 0.000 1.040 205 T CA -0.674 61.419 62.100 -0.012 0.000 0.977 205 T CB 1.378 70.255 68.868 0.014 0.000 0.976 205 T HN 0.081 nan 8.240 nan 0.000 0.459 206 K N 3.557 123.940 120.400 -0.028 0.000 2.211 206 K HA 0.569 4.888 4.320 -0.000 0.000 0.275 206 K C -0.994 175.574 176.600 -0.052 0.000 1.024 206 K CA -0.506 55.756 56.287 -0.042 0.000 0.887 206 K CB 1.116 33.591 32.500 -0.042 0.000 1.084 206 K HN 0.376 nan 8.250 nan 0.000 0.463 207 V N 3.678 123.548 119.914 -0.074 0.000 2.680 207 V HA 0.364 4.484 4.120 -0.000 0.000 0.309 207 V C -0.879 175.148 176.094 -0.111 0.000 1.052 207 V CA -0.944 61.303 62.300 -0.087 0.000 0.908 207 V CB 2.192 33.954 31.823 -0.101 0.000 1.001 207 V HN 0.692 nan 8.190 nan 0.000 0.431 208 D N 2.892 123.233 120.400 -0.099 0.000 2.649 208 D HA 0.631 5.271 4.640 -0.000 0.000 0.249 208 D C -0.732 175.511 176.300 -0.095 0.000 1.112 208 D CA -0.595 53.339 54.000 -0.110 0.000 0.850 208 D CB 2.337 43.090 40.800 -0.079 0.000 1.399 208 D HN 0.406 nan 8.370 nan 0.000 0.503 209 K N 1.107 121.438 120.400 -0.116 0.000 2.507 209 K HA 0.267 4.587 4.320 -0.000 0.000 0.252 209 K C -0.949 175.636 176.600 -0.026 0.000 0.943 209 K CA -0.789 55.459 56.287 -0.065 0.000 0.808 209 K CB 1.362 33.820 32.500 -0.070 0.000 1.142 209 K HN 0.182 nan 8.250 nan 0.000 0.426 210 K N 3.823 124.236 120.400 0.021 0.000 2.363 210 K HA 0.174 4.494 4.320 -0.000 0.000 0.289 210 K C -0.822 175.848 176.600 0.116 0.000 1.063 210 K CA -0.366 55.959 56.287 0.064 0.000 0.967 210 K CB 0.451 32.980 32.500 0.049 0.000 0.987 210 K HN 0.367 nan 8.250 nan 0.000 0.473 211 V N 5.705 125.739 119.914 0.200 0.000 2.162 211 V HA 0.050 4.170 4.120 -0.000 0.000 0.255 211 V C 0.428 176.672 176.094 0.250 0.000 1.304 211 V CA -0.398 62.061 62.300 0.265 0.000 1.198 211 V CB -0.019 32.066 31.823 0.436 0.000 1.333 211 V HN 0.795 nan 8.190 nan 0.000 0.493 212 E N 5.148 125.444 120.200 0.159 0.000 2.392 212 E HA 0.114 4.464 4.350 -0.000 0.000 0.264 212 E C -1.816 174.863 176.600 0.131 0.000 1.024 212 E CA -1.709 54.762 56.400 0.118 0.000 0.903 212 E CB 1.551 31.297 29.700 0.077 0.000 0.963 212 E HN 0.286 nan 8.360 nan 0.000 0.432 213 P HA -0.108 nan 4.420 nan 0.000 0.261 213 P C 0.129 177.476 177.300 0.080 0.000 1.288 213 P CA 0.462 63.629 63.100 0.112 0.000 0.751 213 P CB -0.130 31.626 31.700 0.093 0.000 1.103 214 K N 0.000 120.446 120.400 0.077 0.000 2.780 214 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 214 K CA 0.000 56.323 56.287 0.060 0.000 0.838 214 K CB 0.000 32.538 32.500 0.064 0.000 1.064 214 K HN 0.000 nan 8.250 nan 0.000 0.543