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 1sgv_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSATGPGIVV IDKPAGMTSH DVVGRCRRIF ATRRVGHAGT LDPMATGVLV DATA SEQUENCE IGIERATKIL GLLTAAPKSY AATIRLGQTT STEDAEGQVL QSVPAKHLTI DATA SEQUENCE EAIDAAMERL RXXXXXXXXX XXXXXXXXXX XXXXXXXXXS VQLEARPIRI DATA SEQUENCE DRFELLAARR RDQLIDIDVE IDCSSGTYIR ALARDLGDAL GVGGHVTALR DATA SEQUENCE RTRVGRFELD QARSLDDLAE RPALSLSLDE ACLLMFARRD LTAAEASAAA DATA SEQUENCE NGRSLPAVGI DGVYAACDAD GRVIALLRDE GSRTRSVAVL RPAT 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.321 176.300 0.036 0.000 1.140 1 M CA 0.000 55.313 55.300 0.021 0.000 0.988 1 M CB 0.000 32.610 32.600 0.017 0.000 1.302 2 S N -0.090 115.637 115.700 0.045 0.000 2.537 2 S HA 0.847 5.317 4.470 -0.000 0.000 0.301 2 S C 1.523 176.165 174.600 0.071 0.000 1.092 2 S CA 0.434 58.681 58.200 0.079 0.000 1.048 2 S CB 1.701 64.972 63.200 0.119 0.000 1.053 2 S HN 1.642 nan 8.310 nan 0.000 0.501 3 A N 2.496 125.361 122.820 0.075 0.000 1.940 3 A HA -0.083 4.237 4.320 -0.000 0.000 0.219 3 A C 2.173 179.797 177.584 0.067 0.000 1.176 3 A CA 2.465 54.535 52.037 0.055 0.000 0.631 3 A CB -1.581 17.441 19.000 0.036 0.000 0.814 3 A HN 1.040 nan 8.150 nan 0.000 0.446 4 T N -3.522 111.100 114.554 0.113 0.000 2.995 4 T HA 0.382 4.732 4.350 -0.000 0.000 0.269 4 T C 1.316 176.061 174.700 0.075 0.000 1.091 4 T CA 1.210 63.381 62.100 0.119 0.000 1.128 4 T CB -0.784 68.221 68.868 0.230 0.000 0.891 4 T HN 2.011 nan 8.240 nan 0.000 0.492 5 G N 2.154 110.990 108.800 0.060 0.000 2.760 5 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.246 5 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.246 5 G C -2.965 171.937 174.900 0.003 0.000 1.359 5 G CA -0.576 44.541 45.100 0.029 0.000 0.861 5 G HN 0.539 nan 8.290 nan 0.000 0.541 6 P HA 0.585 nan 4.420 nan 0.000 0.278 6 P C 0.550 177.822 177.300 -0.046 0.000 1.238 6 P CA 0.970 64.046 63.100 -0.040 0.000 0.794 6 P CB 1.498 33.182 31.700 -0.025 0.000 0.955 7 G N 1.384 110.132 108.800 -0.086 0.000 2.321 7 G HA2 0.382 4.342 3.960 -0.000 0.000 0.296 7 G HA3 0.382 4.342 3.960 -0.000 0.000 0.296 7 G C -1.900 172.922 174.900 -0.130 0.000 1.287 7 G CA -0.585 44.469 45.100 -0.077 0.000 0.846 7 G HN 0.371 nan 8.290 nan 0.000 0.508 8 I N 0.369 120.870 120.570 -0.115 0.000 2.562 8 I HA 0.723 4.893 4.170 -0.000 0.000 0.301 8 I C -0.317 175.697 176.117 -0.172 0.000 1.003 8 I CA -1.033 60.165 61.300 -0.170 0.000 1.127 8 I CB 1.277 39.168 38.000 -0.182 0.000 1.304 8 I HN 0.448 nan 8.210 nan 0.000 0.446 9 V N 6.655 126.447 119.914 -0.203 0.000 2.638 9 V HA 0.491 4.611 4.120 -0.000 0.000 0.306 9 V C -0.793 175.209 176.094 -0.152 0.000 1.052 9 V CA -0.490 61.734 62.300 -0.127 0.000 0.885 9 V CB 2.298 34.096 31.823 -0.042 0.000 0.999 9 V HN 0.401 nan 8.190 nan 0.000 0.424 10 V N 7.909 127.748 119.914 -0.125 0.000 2.383 10 V HA 0.492 4.612 4.120 -0.000 0.000 0.275 10 V C -0.026 176.042 176.094 -0.043 0.000 1.036 10 V CA -0.478 61.747 62.300 -0.126 0.000 0.889 10 V CB 1.172 32.936 31.823 -0.098 0.000 0.985 10 V HN 0.610 nan 8.190 nan 0.000 0.459 11 I N 3.508 124.054 120.570 -0.040 0.000 2.412 11 I HA 0.357 4.527 4.170 -0.000 0.000 0.296 11 I C 0.017 176.128 176.117 -0.010 0.000 0.987 11 I CA -0.507 60.787 61.300 -0.009 0.000 1.180 11 I CB 1.712 39.710 38.000 -0.002 0.000 1.340 11 I HN 0.555 nan 8.210 nan 0.000 0.455 12 D N 6.425 126.826 120.400 0.001 0.000 2.393 12 D HA 0.056 4.696 4.640 -0.000 0.000 0.232 12 D C 0.122 176.425 176.300 0.005 0.000 1.192 12 D CA -0.216 53.785 54.000 0.003 0.000 0.882 12 D CB 0.510 41.315 40.800 0.007 0.000 1.038 12 D HN 0.359 nan 8.370 nan 0.000 0.499 13 K N 4.334 124.735 120.400 0.002 0.000 2.401 13 K HA 0.191 4.511 4.320 -0.000 0.000 0.278 13 K C -2.335 174.273 176.600 0.012 0.000 1.018 13 K CA -1.264 55.026 56.287 0.005 0.000 0.981 13 K CB 0.597 33.096 32.500 -0.001 0.000 0.933 13 K HN 0.210 nan 8.250 nan 0.000 0.477 14 P HA 0.010 nan 4.420 nan 0.000 0.271 14 P C -1.269 176.043 177.300 0.020 0.000 1.218 14 P CA -0.224 62.886 63.100 0.015 0.000 0.780 14 P CB 0.949 32.656 31.700 0.013 0.000 0.901 15 A N 2.478 125.311 122.820 0.022 0.000 2.511 15 A HA 0.445 4.765 4.320 -0.000 0.000 0.242 15 A C 1.547 179.145 177.584 0.023 0.000 1.069 15 A CA 0.847 52.900 52.037 0.026 0.000 0.763 15 A CB -1.307 17.709 19.000 0.027 0.000 1.001 15 A HN 0.847 nan 8.150 nan 0.000 0.498 16 G N 1.006 109.821 108.800 0.026 0.000 2.299 16 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.237 16 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.237 16 G C 0.467 175.381 174.900 0.024 0.000 1.027 16 G CA 0.428 45.542 45.100 0.024 0.000 0.619 16 G HN 1.037 nan 8.290 nan 0.000 0.513 17 M N 3.282 122.896 119.600 0.023 0.000 2.185 17 M HA 0.488 4.968 4.480 -0.000 0.000 0.357 17 M C 1.326 177.643 176.300 0.028 0.000 1.260 17 M CA 0.404 55.719 55.300 0.024 0.000 1.124 17 M CB 0.706 33.317 32.600 0.018 0.000 1.600 17 M HN 0.514 nan 8.290 nan 0.000 0.467 18 T N 1.457 116.035 114.554 0.040 0.000 2.898 18 T HA 0.187 4.537 4.350 -0.000 0.000 0.301 18 T C 0.952 175.679 174.700 0.044 0.000 1.049 18 T CA -0.642 61.490 62.100 0.053 0.000 1.095 18 T CB 1.040 69.961 68.868 0.088 0.000 0.976 18 T HN 0.753 nan 8.240 nan 0.000 0.539 19 S N 0.358 116.069 115.700 0.019 0.000 2.382 19 S HA -0.135 4.335 4.470 -0.000 0.000 0.228 19 S C 1.711 176.364 174.600 0.089 0.000 1.027 19 S CA 1.409 59.581 58.200 -0.047 0.000 0.991 19 S CB -0.792 62.228 63.200 -0.300 0.000 0.823 19 S HN 0.959 nan 8.310 nan 0.000 0.469 20 H N 1.712 120.825 119.070 0.071 0.000 2.352 20 H HA -0.076 4.480 4.556 -0.000 0.000 0.299 20 H C 1.539 176.907 175.328 0.067 0.000 1.097 20 H CA 1.802 57.911 56.048 0.102 0.000 1.311 20 H CB -0.246 29.566 29.762 0.083 0.000 1.377 20 H HN 0.209 nan 8.280 nan 0.000 0.504 21 D N -0.721 119.702 120.400 0.037 0.000 2.183 21 D HA -0.101 4.539 4.640 -0.000 0.000 0.203 21 D C 2.382 178.666 176.300 -0.028 0.000 0.969 21 D CA 0.866 54.853 54.000 -0.022 0.000 0.842 21 D CB -0.133 40.684 40.800 0.028 0.000 0.957 21 D HN 0.265 nan 8.370 nan 0.000 0.484 22 V N 0.560 120.472 119.914 -0.003 0.000 2.295 22 V HA -0.208 3.912 4.120 -0.000 0.000 0.246 22 V C 2.655 178.751 176.094 0.003 0.000 1.049 22 V CA 1.005 63.308 62.300 0.005 0.000 1.024 22 V CB -0.479 31.348 31.823 0.006 0.000 0.648 22 V HN 0.061 nan 8.190 nan 0.000 0.447 23 V N 0.981 120.891 119.914 -0.007 0.000 2.287 23 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 23 V C 2.659 178.715 176.094 -0.064 0.000 1.053 23 V CA 2.328 64.616 62.300 -0.021 0.000 1.027 23 V CB -1.448 30.372 31.823 -0.006 0.000 0.646 23 V HN 0.622 nan 8.190 nan 0.000 0.447 24 G N -0.237 108.479 108.800 -0.141 0.000 2.440 24 G HA2 -0.357 3.603 3.960 -0.000 0.000 0.218 24 G HA3 -0.357 3.603 3.960 -0.000 0.000 0.218 24 G C 1.659 176.539 174.900 -0.035 0.000 1.154 24 G CA 1.160 46.191 45.100 -0.114 0.000 0.767 24 G HN 0.454 nan 8.290 nan 0.000 0.552 25 R N -0.149 120.341 120.500 -0.016 0.000 2.081 25 R HA -0.032 4.308 4.340 -0.000 0.000 0.235 25 R C 2.478 178.808 176.300 0.050 0.000 1.131 25 R CA 1.720 57.826 56.100 0.011 0.000 0.960 25 R CB -1.095 29.212 30.300 0.011 0.000 0.856 25 R HN 0.322 nan 8.270 nan 0.000 0.436 26 C N 0.248 119.601 119.300 0.088 0.000 2.435 26 C HA 0.057 4.517 4.460 -0.000 0.000 0.279 26 C C 2.448 177.571 174.990 0.221 0.000 1.321 26 C CA 0.535 59.684 59.018 0.220 0.000 1.752 26 C CB -0.913 26.940 27.740 0.188 0.000 1.959 26 C HN 0.511 nan 8.230 nan 0.000 0.500 27 R N 0.574 121.131 120.500 0.095 0.000 2.091 27 R HA -0.121 4.219 4.340 -0.000 0.000 0.238 27 R C 2.418 178.763 176.300 0.074 0.000 1.136 27 R CA 1.317 57.460 56.100 0.072 0.000 0.959 27 R CB -0.285 30.027 30.300 0.020 0.000 0.856 27 R HN 0.616 nan 8.270 nan 0.000 0.437 28 R N 0.199 120.728 120.500 0.048 0.000 2.062 28 R HA -0.013 4.327 4.340 -0.000 0.000 0.229 28 R C 2.386 178.686 176.300 -0.001 0.000 1.128 28 R CA 1.117 57.228 56.100 0.019 0.000 0.960 28 R CB -0.319 29.981 30.300 0.002 0.000 0.855 28 R HN 0.189 nan 8.270 nan 0.000 0.432 29 I N -0.012 120.549 120.570 -0.015 0.000 2.179 29 I HA -0.259 3.911 4.170 -0.000 0.000 0.242 29 I C 1.441 177.398 176.117 -0.266 0.000 1.088 29 I CA 1.536 62.736 61.300 -0.166 0.000 1.357 29 I CB -0.100 37.755 38.000 -0.242 0.000 1.051 29 I HN 0.048 nan 8.210 nan 0.000 0.409 30 F N 0.708 120.650 119.950 -0.014 0.000 2.797 30 F HA 0.358 4.885 4.527 -0.000 0.000 0.302 30 F C 1.474 177.267 175.800 -0.011 0.000 1.130 30 F CA 0.306 58.299 58.000 -0.012 0.000 1.387 30 F CB -0.315 38.677 39.000 -0.014 0.000 1.107 30 F HN 0.056 nan 8.300 nan 0.000 0.577 31 A N 1.063 123.945 122.820 0.102 0.000 2.560 31 A HA -0.199 4.121 4.320 -0.000 0.000 0.299 31 A C 0.520 178.145 177.584 0.069 0.000 1.484 31 A CA 1.341 53.413 52.037 0.059 0.000 0.749 31 A CB -1.992 17.024 19.000 0.027 0.000 1.072 31 A HN 0.362 nan 8.150 nan 0.000 0.426 32 T N -1.838 112.764 114.554 0.080 0.000 2.889 32 T HA 0.582 4.932 4.350 -0.000 0.000 0.315 32 T C 0.992 175.713 174.700 0.035 0.000 1.291 32 T CA -0.482 61.651 62.100 0.054 0.000 1.028 32 T CB 0.776 69.679 68.868 0.058 0.000 1.235 32 T HN 0.322 nan 8.240 nan 0.000 0.491 33 R N 1.407 121.919 120.500 0.019 0.000 2.161 33 R HA 0.175 4.515 4.340 -0.000 0.000 0.213 33 R C 0.850 177.150 176.300 0.000 0.000 1.055 33 R CA 0.369 56.475 56.100 0.010 0.000 0.996 33 R CB -0.280 30.026 30.300 0.009 0.000 0.901 33 R HN 0.384 nan 8.270 nan 0.000 0.456 34 R N 1.240 121.736 120.500 -0.006 0.000 2.287 34 R HA 0.275 4.615 4.340 -0.000 0.000 0.327 34 R C -1.250 175.025 176.300 -0.042 0.000 1.109 34 R CA -0.033 56.055 56.100 -0.021 0.000 1.013 34 R CB 0.482 30.768 30.300 -0.023 0.000 1.126 34 R HN -0.204 nan 8.270 nan 0.000 0.503 35 V N 1.988 121.877 119.914 -0.042 0.000 2.971 35 V HA 0.839 4.959 4.120 -0.000 0.000 0.309 35 V C 0.095 176.157 176.094 -0.052 0.000 1.130 35 V CA -0.819 61.445 62.300 -0.061 0.000 0.964 35 V CB 2.243 34.038 31.823 -0.047 0.000 1.029 35 V HN 0.812 nan 8.190 nan 0.000 0.427 36 G N 1.051 109.812 108.800 -0.064 0.000 2.649 36 G HA2 0.717 4.677 3.960 -0.000 0.000 0.290 36 G HA3 0.717 4.677 3.960 -0.000 0.000 0.290 36 G C -1.707 173.166 174.900 -0.045 0.000 1.426 36 G CA -0.620 44.433 45.100 -0.078 0.000 0.794 36 G HN 1.179 nan 8.290 nan 0.000 0.483 37 H N -2.123 116.936 119.070 -0.019 0.000 2.710 37 H HA 0.786 5.342 4.556 0.000 0.000 0.361 37 H C 0.507 175.822 175.328 -0.022 0.000 1.175 37 H CA -0.429 55.601 56.048 -0.030 0.000 1.206 37 H CB 2.067 31.823 29.762 -0.012 0.000 1.750 37 H HN 0.643 nan 8.280 nan 0.000 0.553 38 A N 1.101 124.019 122.820 0.164 0.000 2.415 38 A HA 0.575 4.895 4.320 -0.000 0.000 0.248 38 A C 0.706 178.391 177.584 0.168 0.000 1.299 38 A CA 0.271 52.366 52.037 0.097 0.000 0.899 38 A CB -1.106 17.916 19.000 0.037 0.000 0.997 38 A HN 1.387 nan 8.150 nan 0.000 0.506 39 G N -1.096 107.947 108.800 0.405 0.000 2.196 39 G HA2 0.292 4.252 3.960 -0.000 0.000 0.215 39 G HA3 0.292 4.252 3.960 -0.000 0.000 0.215 39 G C -0.395 174.560 174.900 0.092 0.000 1.640 39 G CA -0.129 45.115 45.100 0.241 0.000 0.946 39 G HN 0.395 nan 8.290 nan 0.000 0.710 40 T N 0.716 115.309 114.554 0.065 0.000 2.937 40 T HA 0.417 4.767 4.350 -0.000 0.000 0.316 40 T C 0.058 174.712 174.700 -0.078 0.000 1.079 40 T CA 0.351 62.355 62.100 -0.161 0.000 1.131 40 T CB 0.477 69.374 68.868 0.048 0.000 1.000 40 T HN 1.196 nan 8.240 nan 0.000 0.549 41 L N 4.724 125.887 121.223 -0.100 0.000 2.362 41 L HA 0.459 4.799 4.340 -0.000 0.000 0.275 41 L C -0.323 176.569 176.870 0.036 0.000 0.998 41 L CA -0.627 54.220 54.840 0.012 0.000 0.820 41 L CB 1.714 43.772 42.059 -0.002 0.000 1.270 41 L HN 0.591 nan 8.230 nan 0.000 0.415 42 D N 6.131 126.580 120.400 0.082 0.000 2.583 42 D HA -0.022 4.618 4.640 -0.000 0.000 0.232 42 D C -1.681 174.650 176.300 0.051 0.000 1.128 42 D CA -0.672 53.371 54.000 0.071 0.000 0.859 42 D CB 1.570 42.407 40.800 0.062 0.000 1.169 42 D HN 0.428 nan 8.370 nan 0.000 0.481 43 P HA -0.212 nan 4.420 nan 0.000 0.216 43 P C 1.412 178.733 177.300 0.035 0.000 1.154 43 P CA 1.851 64.972 63.100 0.035 0.000 0.865 43 P CB -0.015 31.704 31.700 0.033 0.000 0.789 44 M N -2.507 117.115 119.600 0.037 0.000 2.562 44 M HA 0.210 4.690 4.480 -0.000 0.000 0.257 44 M C 0.888 177.215 176.300 0.044 0.000 1.099 44 M CA 0.628 55.951 55.300 0.038 0.000 1.099 44 M CB -1.001 31.621 32.600 0.038 0.000 1.427 44 M HN -0.290 nan 8.290 nan 0.000 0.489 45 A N 0.949 123.801 122.820 0.054 0.000 2.287 45 A HA 0.651 4.971 4.320 -0.000 0.000 0.273 45 A C 0.519 178.141 177.584 0.063 0.000 1.091 45 A CA -0.049 52.032 52.037 0.074 0.000 0.817 45 A CB 0.038 19.107 19.000 0.114 0.000 1.069 45 A HN 0.595 nan 8.150 nan 0.000 0.492 46 T N -2.206 112.389 114.554 0.068 0.000 2.927 46 T HA 0.856 5.205 4.350 -0.000 0.000 0.286 46 T C 0.442 175.169 174.700 0.045 0.000 1.040 46 T CA 0.132 62.260 62.100 0.047 0.000 1.010 46 T CB 1.310 70.200 68.868 0.037 0.000 1.177 46 T HN 2.626 nan 8.240 nan 0.000 0.546 47 G N -0.435 108.377 108.800 0.021 0.000 2.428 47 G HA2 0.034 3.994 3.960 -0.000 0.000 0.202 47 G HA3 0.034 3.994 3.960 -0.000 0.000 0.202 47 G C -0.708 174.182 174.900 -0.017 0.000 1.247 47 G CA -0.532 44.568 45.100 0.001 0.000 1.020 47 G HN 1.387 nan 8.290 nan 0.000 0.529 48 V N 0.806 120.696 119.914 -0.040 0.000 2.425 48 V HA 0.409 4.529 4.120 -0.000 0.000 0.276 48 V C 0.463 176.526 176.094 -0.052 0.000 1.017 48 V CA 0.558 62.834 62.300 -0.040 0.000 1.062 48 V CB 0.647 32.452 31.823 -0.030 0.000 0.997 48 V HN 0.929 nan 8.190 nan 0.000 0.476 49 L N 7.033 128.225 121.223 -0.053 0.000 2.349 49 L HA 0.588 4.928 4.340 -0.000 0.000 0.278 49 L C -0.355 176.464 176.870 -0.085 0.000 0.996 49 L CA -0.025 54.775 54.840 -0.066 0.000 0.825 49 L CB 2.009 44.027 42.059 -0.068 0.000 1.243 49 L HN 0.390 nan 8.230 nan 0.000 0.412 50 V N 6.375 126.230 119.914 -0.099 0.000 2.385 50 V HA 0.421 4.541 4.120 -0.000 0.000 0.269 50 V C 0.132 176.162 176.094 -0.107 0.000 1.043 50 V CA -0.437 61.749 62.300 -0.189 0.000 0.906 50 V CB 1.066 32.722 31.823 -0.279 0.000 0.995 50 V HN 0.475 nan 8.190 nan 0.000 0.467 51 I N 4.106 124.595 120.570 -0.136 0.000 2.412 51 I HA 0.590 4.760 4.170 -0.000 0.000 0.296 51 I C 0.720 176.741 176.117 -0.161 0.000 0.987 51 I CA -0.063 61.175 61.300 -0.102 0.000 1.180 51 I CB 1.651 39.597 38.000 -0.090 0.000 1.340 51 I HN 0.670 nan 8.210 nan 0.000 0.455 52 G N 6.467 115.185 108.800 -0.136 0.000 2.415 52 G HA2 0.667 4.627 3.960 -0.000 0.000 0.327 52 G HA3 0.667 4.627 3.960 -0.000 0.000 0.327 52 G C -0.758 174.031 174.900 -0.185 0.000 1.182 52 G CA -0.310 44.700 45.100 -0.150 0.000 0.924 52 G HN 0.325 nan 8.290 nan 0.000 0.470 53 I N 2.115 122.551 120.570 -0.223 0.000 2.406 53 I HA 0.370 4.540 4.170 -0.000 0.000 0.290 53 I C 0.683 176.715 176.117 -0.141 0.000 0.999 53 I CA -0.368 60.781 61.300 -0.250 0.000 1.124 53 I CB 1.056 38.785 38.000 -0.451 0.000 1.289 53 I HN 0.691 nan 8.210 nan 0.000 0.441 54 E N 4.212 124.354 120.200 -0.096 0.000 3.304 54 E HA -0.334 4.016 4.350 -0.000 0.000 0.365 54 E C 1.361 177.933 176.600 -0.046 0.000 1.512 54 E CA 1.328 57.696 56.400 -0.055 0.000 1.642 54 E CB -0.560 29.117 29.700 -0.039 0.000 1.738 54 E HN 0.599 nan 8.360 nan 0.000 0.483 55 R N 0.964 121.444 120.500 -0.034 0.000 2.200 55 R HA -0.061 4.279 4.340 -0.000 0.000 0.234 55 R C 2.290 178.575 176.300 -0.025 0.000 1.127 55 R CA 1.310 57.395 56.100 -0.025 0.000 0.989 55 R CB -0.346 29.945 30.300 -0.015 0.000 0.869 55 R HN 0.475 nan 8.270 nan 0.000 0.459 56 A N 0.746 123.543 122.820 -0.038 0.000 2.121 56 A HA -0.136 4.184 4.320 -0.000 0.000 0.218 56 A C 2.119 179.680 177.584 -0.038 0.000 1.154 56 A CA 1.689 53.706 52.037 -0.034 0.000 0.679 56 A CB -0.687 18.278 19.000 -0.058 0.000 0.795 56 A HN 0.489 nan 8.150 nan 0.000 0.458 57 T N -1.600 112.923 114.554 -0.050 0.000 2.897 57 T HA -0.176 4.174 4.350 -0.000 0.000 0.271 57 T C 1.642 176.323 174.700 -0.032 0.000 1.084 57 T CA 1.641 63.711 62.100 -0.049 0.000 1.123 57 T CB -0.409 68.428 68.868 -0.053 0.000 0.865 57 T HN 0.572 nan 8.240 nan 0.000 0.496 58 K N 1.055 121.442 120.400 -0.022 0.000 2.280 58 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 58 K C 2.114 178.713 176.600 -0.002 0.000 1.047 58 K CA 1.467 57.744 56.287 -0.017 0.000 0.942 58 K CB -0.384 32.105 32.500 -0.018 0.000 0.739 58 K HN 0.720 nan 8.250 nan 0.000 0.457 59 I N -2.331 118.253 120.570 0.024 0.000 3.883 59 I HA 0.024 4.194 4.170 -0.000 0.000 0.326 59 I C 1.258 177.420 176.117 0.076 0.000 1.283 59 I CA 0.172 61.517 61.300 0.075 0.000 1.161 59 I CB -0.006 38.088 38.000 0.157 0.000 1.012 59 I HN -0.064 nan 8.210 nan 0.000 0.421 60 L N 1.759 122.998 121.223 0.026 0.000 2.131 60 L HA -0.031 4.309 4.340 -0.000 0.000 0.210 60 L C 2.678 179.566 176.870 0.030 0.000 1.092 60 L CA 1.583 56.432 54.840 0.016 0.000 0.759 60 L CB -0.903 41.141 42.059 -0.026 0.000 0.903 60 L HN 0.489 nan 8.230 nan 0.000 0.435 61 G N -0.147 108.665 108.800 0.021 0.000 2.471 61 G HA2 -0.126 3.834 3.960 -0.000 0.000 0.219 61 G HA3 -0.126 3.834 3.960 -0.000 0.000 0.219 61 G C 1.584 176.512 174.900 0.047 0.000 1.125 61 G CA 0.353 45.466 45.100 0.021 0.000 0.775 61 G HN 0.262 nan 8.290 nan 0.000 0.548 62 L N -0.475 120.797 121.223 0.082 0.000 2.202 62 L HA 0.230 4.570 4.340 -0.000 0.000 0.205 62 L C 2.651 179.625 176.870 0.173 0.000 1.083 62 L CA 0.134 55.059 54.840 0.141 0.000 0.790 62 L CB -0.262 41.927 42.059 0.216 0.000 0.942 62 L HN 0.102 nan 8.230 nan 0.000 0.452 63 L N -0.576 120.743 121.223 0.160 0.000 2.201 63 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 63 L C 2.496 179.434 176.870 0.114 0.000 1.105 63 L CA 1.166 56.096 54.840 0.150 0.000 0.775 63 L CB -0.463 41.673 42.059 0.130 0.000 0.913 63 L HN 0.243 nan 8.230 nan 0.000 0.440 64 T N -0.825 113.779 114.554 0.084 0.000 3.118 64 T HA 0.042 4.392 4.350 -0.000 0.000 0.260 64 T C 1.716 176.447 174.700 0.053 0.000 1.139 64 T CA 0.839 62.977 62.100 0.063 0.000 1.085 64 T CB 0.083 68.981 68.868 0.049 0.000 0.934 64 T HN 0.406 nan 8.240 nan 0.000 0.518 65 A N 0.878 123.735 122.820 0.063 0.000 2.067 65 A HA 0.522 4.842 4.320 -0.000 0.000 0.219 65 A C 1.447 179.057 177.584 0.042 0.000 1.158 65 A CA 0.784 52.852 52.037 0.051 0.000 0.661 65 A CB -0.740 18.298 19.000 0.063 0.000 0.801 65 A HN 0.626 nan 8.150 nan 0.000 0.452 66 A N 1.107 123.956 122.820 0.050 0.000 2.520 66 A HA 0.463 4.783 4.320 -0.000 0.000 0.235 66 A C -1.954 175.640 177.584 0.018 0.000 1.065 66 A CA -0.811 51.246 52.037 0.034 0.000 0.764 66 A CB -0.274 18.756 19.000 0.050 0.000 1.002 66 A HN 0.351 nan 8.150 nan 0.000 0.502 67 P HA 0.323 nan 4.420 nan 0.000 0.274 67 P C -0.932 176.358 177.300 -0.017 0.000 1.237 67 P CA -0.235 62.865 63.100 -0.001 0.000 0.793 67 P CB 0.809 32.507 31.700 -0.003 0.000 0.977 68 K N -0.256 120.130 120.400 -0.024 0.000 2.400 68 K HA 0.768 5.088 4.320 -0.000 0.000 0.246 68 K C -0.976 175.568 176.600 -0.094 0.000 0.995 68 K CA -0.892 55.341 56.287 -0.091 0.000 0.840 68 K CB 1.471 33.885 32.500 -0.143 0.000 1.293 68 K HN 0.224 nan 8.250 nan 0.000 0.445 69 S N 0.363 115.936 115.700 -0.212 0.000 2.547 69 S HA 0.497 4.967 4.470 -0.000 0.000 0.281 69 S C -1.692 172.742 174.600 -0.275 0.000 1.118 69 S CA -0.651 57.474 58.200 -0.126 0.000 0.947 69 S CB 0.539 63.703 63.200 -0.061 0.000 1.053 69 S HN 0.505 nan 8.310 nan 0.000 0.482 70 Y N 0.645 120.955 120.300 0.018 0.000 2.499 70 Y HA 0.699 5.249 4.550 -0.000 0.000 0.347 70 Y C 0.097 176.018 175.900 0.035 0.000 0.987 70 Y CA -0.945 57.168 58.100 0.022 0.000 1.044 70 Y CB 1.724 40.195 38.460 0.018 0.000 1.245 70 Y HN 0.757 nan 8.280 nan 0.000 0.461 71 A N 1.716 124.656 122.820 0.201 0.000 2.304 71 A HA 0.914 5.234 4.320 -0.000 0.000 0.323 71 A C -0.935 176.733 177.584 0.141 0.000 1.195 71 A CA -0.289 51.833 52.037 0.140 0.000 0.826 71 A CB 0.384 19.435 19.000 0.086 0.000 1.184 71 A HN 0.847 nan 8.150 nan 0.000 0.496 72 A N 1.729 124.616 122.820 0.113 0.000 2.475 72 A HA 0.839 5.158 4.320 -0.000 0.000 0.301 72 A C -0.304 177.313 177.584 0.054 0.000 1.059 72 A CA -0.488 51.598 52.037 0.080 0.000 0.710 72 A CB 1.378 20.419 19.000 0.069 0.000 1.288 72 A HN 0.749 nan 8.150 nan 0.000 0.408 73 T N 1.901 116.472 114.554 0.028 0.000 2.797 73 T HA 0.603 4.953 4.350 -0.000 0.000 0.279 73 T C -0.487 174.198 174.700 -0.025 0.000 0.991 73 T CA 0.061 62.162 62.100 0.002 0.000 0.979 73 T CB 0.453 69.318 68.868 -0.005 0.000 0.943 73 T HN 0.428 nan 8.240 nan 0.000 0.444 74 I N 2.659 123.206 120.570 -0.039 0.000 2.433 74 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 74 I C 0.048 176.082 176.117 -0.138 0.000 1.001 74 I CA -1.007 60.246 61.300 -0.078 0.000 1.119 74 I CB 1.936 39.931 38.000 -0.008 0.000 1.289 74 I HN 0.320 nan 8.210 nan 0.000 0.438 75 R N 6.711 127.039 120.500 -0.287 0.000 2.207 75 R HA 0.553 4.893 4.340 -0.000 0.000 0.334 75 R C -1.461 174.729 176.300 -0.183 0.000 1.013 75 R CA -0.197 55.727 56.100 -0.292 0.000 0.858 75 R CB 0.444 30.427 30.300 -0.528 0.000 1.094 75 R HN 0.564 nan 8.270 nan 0.000 0.457 76 L N 4.324 125.499 121.223 -0.080 0.000 2.307 76 L HA 0.557 4.897 4.340 -0.000 0.000 0.282 76 L C 1.125 177.999 176.870 0.007 0.000 1.051 76 L CA 0.058 54.883 54.840 -0.026 0.000 0.804 76 L CB 1.907 43.947 42.059 -0.031 0.000 1.197 76 L HN 0.999 nan 8.230 nan 0.000 0.431 77 G N 2.063 110.887 108.800 0.040 0.000 2.229 77 G HA2 -0.155 3.805 3.960 -0.000 0.000 0.189 77 G HA3 -0.155 3.805 3.960 -0.000 0.000 0.189 77 G C -0.070 174.879 174.900 0.082 0.000 1.000 77 G CA -0.521 44.613 45.100 0.057 0.000 0.663 77 G HN 0.534 nan 8.290 nan 0.000 0.493 78 Q N 0.636 120.513 119.800 0.127 0.000 2.284 78 Q HA 0.552 4.892 4.340 -0.000 0.000 0.269 78 Q C -0.413 175.719 176.000 0.219 0.000 1.026 78 Q CA -0.172 55.728 55.803 0.162 0.000 0.831 78 Q CB 2.411 31.290 28.738 0.235 0.000 1.322 78 Q HN 0.433 nan 8.270 nan 0.000 0.419 79 T N -1.161 113.440 114.554 0.078 0.000 2.929 79 T HA 0.763 5.113 4.350 -0.000 0.000 0.284 79 T C 0.229 174.852 174.700 -0.128 0.000 1.014 79 T CA -0.517 61.598 62.100 0.024 0.000 1.051 79 T CB 1.643 70.521 68.868 0.017 0.000 1.028 79 T HN 0.609 nan 8.240 nan 0.000 0.485 80 T N -1.872 112.572 114.554 -0.184 0.000 2.910 80 T HA 0.492 4.842 4.350 -0.000 0.000 0.287 80 T C 1.414 176.052 174.700 -0.104 0.000 1.050 80 T CA -0.213 61.761 62.100 -0.210 0.000 1.011 80 T CB 1.331 69.988 68.868 -0.352 0.000 1.195 80 T HN 0.753 nan 8.240 nan 0.000 0.540 81 S N -0.312 115.336 115.700 -0.087 0.000 2.453 81 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 81 S C 1.632 176.203 174.600 -0.048 0.000 1.005 81 S CA 1.110 59.276 58.200 -0.056 0.000 0.949 81 S CB -1.107 62.065 63.200 -0.047 0.000 0.774 81 S HN 1.040 nan 8.310 nan 0.000 0.510 82 T N -1.348 113.175 114.554 -0.051 0.000 3.044 82 T HA 0.336 4.686 4.350 -0.000 0.000 0.260 82 T C 0.266 174.953 174.700 -0.022 0.000 1.019 82 T CA 0.196 62.275 62.100 -0.034 0.000 0.921 82 T CB -0.408 68.445 68.868 -0.024 0.000 1.053 82 T HN 0.498 nan 8.240 nan 0.000 0.533 83 E N 1.185 121.372 120.200 -0.021 0.000 3.170 83 E HA -0.201 4.149 4.350 -0.000 0.000 0.284 83 E C -0.712 175.940 176.600 0.086 0.000 0.967 83 E CA 1.159 57.575 56.400 0.027 0.000 0.919 83 E CB -2.178 27.530 29.700 0.013 0.000 1.469 83 E HN 0.907 nan 8.360 nan 0.000 0.444 84 D N -2.024 118.414 120.400 0.063 0.000 2.610 84 D HA 0.591 5.231 4.640 -0.000 0.000 0.271 84 D C 0.532 176.899 176.300 0.111 0.000 1.174 84 D CA -0.274 53.806 54.000 0.133 0.000 0.949 84 D CB 0.386 41.230 40.800 0.073 0.000 1.430 84 D HN -0.064 nan 8.370 nan 0.000 0.467 85 A N -0.437 122.491 122.820 0.179 0.000 2.216 85 A HA -0.087 4.232 4.320 -0.000 0.000 0.214 85 A C 1.346 178.951 177.584 0.034 0.000 1.160 85 A CA 0.870 52.984 52.037 0.129 0.000 0.725 85 A CB -0.602 18.487 19.000 0.147 0.000 0.784 85 A HN 0.479 nan 8.150 nan 0.000 0.472 86 E N 0.423 120.636 120.200 0.021 0.000 2.158 86 E HA 0.021 4.371 4.350 -0.000 0.000 0.191 86 E C 1.295 177.885 176.600 -0.016 0.000 0.982 86 E CA 0.743 57.146 56.400 0.006 0.000 0.823 86 E CB -0.724 28.982 29.700 0.011 0.000 0.766 86 E HN 0.481 nan 8.360 nan 0.000 0.468 87 G N 0.932 109.709 108.800 -0.039 0.000 2.504 87 G HA2 0.203 4.163 3.960 -0.000 0.000 0.288 87 G HA3 0.203 4.163 3.960 -0.000 0.000 0.288 87 G C 0.010 174.864 174.900 -0.078 0.000 1.182 87 G CA -0.531 44.535 45.100 -0.056 0.000 0.894 87 G HN -0.136 nan 8.290 nan 0.000 0.521 88 Q N -0.803 118.958 119.800 -0.065 0.000 2.417 88 Q HA 0.160 4.500 4.340 -0.000 0.000 0.241 88 Q C 0.104 176.047 176.000 -0.095 0.000 1.008 88 Q CA -0.332 55.432 55.803 -0.065 0.000 0.901 88 Q CB 1.903 30.616 28.738 -0.042 0.000 1.259 88 Q HN 0.226 nan 8.270 nan 0.000 0.489 89 V N 3.982 123.843 119.914 -0.088 0.000 2.485 89 V HA -0.073 4.047 4.120 -0.000 0.000 0.287 89 V C 1.519 177.577 176.094 -0.060 0.000 1.022 89 V CA 0.521 62.765 62.300 -0.093 0.000 1.067 89 V CB 0.129 31.919 31.823 -0.055 0.000 0.967 89 V HN 0.701 nan 8.190 nan 0.000 0.479 90 L N 3.282 124.468 121.223 -0.061 0.000 2.121 90 L HA 0.153 4.493 4.340 -0.000 0.000 0.200 90 L C 0.724 177.582 176.870 -0.020 0.000 1.077 90 L CA 0.915 55.733 54.840 -0.037 0.000 0.766 90 L CB 0.073 42.110 42.059 -0.036 0.000 0.931 90 L HN 0.584 nan 8.230 nan 0.000 0.452 91 Q N -0.365 119.427 119.800 -0.013 0.000 2.331 91 Q HA 0.413 4.752 4.340 -0.000 0.000 0.272 91 Q C -1.287 174.722 176.000 0.016 0.000 1.062 91 Q CA -0.172 55.633 55.803 0.002 0.000 0.806 91 Q CB 2.531 31.273 28.738 0.007 0.000 1.312 91 Q HN -0.014 nan 8.270 nan 0.000 0.431 92 S N 0.749 116.461 115.700 0.020 0.000 2.501 92 S HA 0.772 5.242 4.470 -0.000 0.000 0.301 92 S C -0.492 174.128 174.600 0.034 0.000 1.096 92 S CA -0.598 57.621 58.200 0.032 0.000 1.063 92 S CB 1.576 64.793 63.200 0.029 0.000 1.042 92 S HN 0.333 nan 8.310 nan 0.000 0.494 93 V N 3.770 123.711 119.914 0.046 0.000 2.623 93 V HA 0.373 4.493 4.120 -0.000 0.000 0.304 93 V C -2.637 173.498 176.094 0.068 0.000 1.054 93 V CA -2.179 60.151 62.300 0.051 0.000 0.882 93 V CB 1.761 33.619 31.823 0.058 0.000 1.002 93 V HN 0.624 nan 8.190 nan 0.000 0.424 94 P HA 0.124 nan 4.420 nan 0.000 0.261 94 P C 0.194 177.596 177.300 0.170 0.000 1.183 94 P CA 0.374 63.525 63.100 0.086 0.000 0.761 94 P CB 0.778 32.510 31.700 0.053 0.000 0.785 95 A N 3.969 126.871 122.820 0.136 0.000 2.469 95 A HA 0.085 4.405 4.320 -0.000 0.000 0.245 95 A C 1.829 179.436 177.584 0.039 0.000 1.221 95 A CA -0.043 52.047 52.037 0.088 0.000 0.946 95 A CB -0.406 18.603 19.000 0.015 0.000 1.049 95 A HN 0.420 nan 8.150 nan 0.000 0.529 96 K N 0.725 121.198 120.400 0.122 0.000 2.211 96 K HA -0.223 4.097 4.320 -0.000 0.000 0.204 96 K C 1.787 178.430 176.600 0.073 0.000 1.047 96 K CA 1.776 58.108 56.287 0.077 0.000 0.935 96 K CB -0.248 32.299 32.500 0.079 0.000 0.728 96 K HN 0.855 nan 8.250 nan 0.000 0.452 97 H N -0.179 118.890 119.070 -0.001 0.000 2.529 97 H HA 0.034 4.590 4.556 -0.000 0.000 0.277 97 H C 0.421 175.747 175.328 -0.004 0.000 0.999 97 H CA 0.007 56.054 56.048 -0.002 0.000 1.256 97 H CB -0.658 29.104 29.762 -0.000 0.000 1.402 97 H HN 0.079 nan 8.280 nan 0.000 0.566 98 L N 3.322 124.243 121.223 -0.503 0.000 2.490 98 L HA 0.047 4.387 4.340 -0.000 0.000 0.274 98 L C 0.873 177.647 176.870 -0.160 0.000 1.201 98 L CA 0.244 54.859 54.840 -0.375 0.000 0.869 98 L CB 0.733 42.595 42.059 -0.329 0.000 1.123 98 L HN 0.304 nan 8.230 nan 0.000 0.484 99 T N -0.645 113.842 114.554 -0.112 0.000 2.918 99 T HA 0.327 4.677 4.350 -0.000 0.000 0.283 99 T C 1.426 176.086 174.700 -0.067 0.000 1.001 99 T CA -0.987 61.074 62.100 -0.066 0.000 1.041 99 T CB 1.594 70.437 68.868 -0.041 0.000 1.028 99 T HN 0.303 nan 8.240 nan 0.000 0.511 100 I N 0.443 120.980 120.570 -0.054 0.000 2.286 100 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 100 I C 2.518 178.601 176.117 -0.057 0.000 1.115 100 I CA 1.477 62.743 61.300 -0.057 0.000 1.392 100 I CB -1.349 36.623 38.000 -0.048 0.000 1.065 100 I HN 0.885 nan 8.210 nan 0.000 0.418 101 E N 1.094 121.267 120.200 -0.044 0.000 2.085 101 E HA -0.193 4.157 4.350 -0.000 0.000 0.194 101 E C 2.322 178.898 176.600 -0.041 0.000 0.994 101 E CA 1.625 58.002 56.400 -0.038 0.000 0.801 101 E CB 0.004 29.688 29.700 -0.026 0.000 0.743 101 E HN 0.449 nan 8.360 nan 0.000 0.453 102 A N 0.355 123.148 122.820 -0.044 0.000 1.930 102 A HA -0.131 4.189 4.320 -0.000 0.000 0.217 102 A C 2.140 179.693 177.584 -0.052 0.000 1.175 102 A CA 1.148 53.160 52.037 -0.042 0.000 0.627 102 A CB -0.497 18.474 19.000 -0.048 0.000 0.815 102 A HN 0.304 nan 8.150 nan 0.000 0.443 103 I N -0.533 119.995 120.570 -0.070 0.000 2.202 103 I HA -0.203 3.966 4.170 -0.000 0.000 0.242 103 I C 2.216 178.271 176.117 -0.103 0.000 1.091 103 I CA 1.559 62.809 61.300 -0.085 0.000 1.368 103 I CB -0.303 37.639 38.000 -0.097 0.000 1.058 103 I HN 0.234 nan 8.210 nan 0.000 0.410 104 D N 0.896 121.236 120.400 -0.099 0.000 2.117 104 D HA -0.160 4.480 4.640 -0.000 0.000 0.197 104 D C 2.193 178.448 176.300 -0.076 0.000 0.987 104 D CA 1.529 55.465 54.000 -0.107 0.000 0.829 104 D CB 0.043 40.794 40.800 -0.082 0.000 0.961 104 D HN 0.310 nan 8.370 nan 0.000 0.460 105 A N 0.508 123.300 122.820 -0.047 0.000 1.902 105 A HA -0.004 4.316 4.320 -0.000 0.000 0.217 105 A C 2.328 179.908 177.584 -0.008 0.000 1.181 105 A CA 2.230 54.254 52.037 -0.022 0.000 0.623 105 A CB -0.798 18.193 19.000 -0.015 0.000 0.818 105 A HN 0.268 nan 8.150 nan 0.000 0.443 106 A N -0.777 122.036 122.820 -0.012 0.000 1.969 106 A HA -0.045 4.275 4.320 -0.000 0.000 0.218 106 A C 2.225 179.839 177.584 0.051 0.000 1.169 106 A CA 1.652 53.699 52.037 0.017 0.000 0.635 106 A CB -0.490 18.517 19.000 0.012 0.000 0.810 106 A HN 0.534 nan 8.150 nan 0.000 0.445 107 M N -1.264 118.330 119.600 -0.011 0.000 2.132 107 M HA -0.137 4.343 4.480 -0.000 0.000 0.263 107 M C 2.171 178.553 176.300 0.136 0.000 1.065 107 M CA 1.921 57.211 55.300 -0.016 0.000 1.122 107 M CB -0.251 32.064 32.600 -0.475 0.000 1.365 107 M HN 0.538 nan 8.290 nan 0.000 0.411 108 E N 0.654 120.881 120.200 0.045 0.000 2.110 108 E HA -0.200 4.150 4.350 -0.000 0.000 0.193 108 E C 1.915 178.563 176.600 0.081 0.000 0.988 108 E CA 1.466 57.905 56.400 0.066 0.000 0.804 108 E CB -0.060 29.654 29.700 0.024 0.000 0.745 108 E HN 0.246 nan 8.360 nan 0.000 0.458 109 R N -0.375 120.166 120.500 0.069 0.000 2.091 109 R HA -0.086 4.254 4.340 -0.000 0.000 0.238 109 R C 2.275 178.621 176.300 0.077 0.000 1.136 109 R CA 1.636 57.773 56.100 0.061 0.000 0.959 109 R CB -0.282 30.048 30.300 0.050 0.000 0.856 109 R HN 0.278 nan 8.270 nan 0.000 0.437 110 L N 0.139 121.433 121.223 0.119 0.000 2.313 110 L HA -0.017 4.323 4.340 -0.000 0.000 0.214 110 L C 1.770 178.692 176.870 0.087 0.000 1.119 110 L CA 0.358 55.262 54.840 0.106 0.000 0.809 110 L CB -0.245 41.901 42.059 0.145 0.000 0.933 110 L HN 0.179 nan 8.230 nan 0.000 0.449 141 V N 4.223 124.126 119.914 -0.018 0.000 2.637 141 V HA 0.395 4.515 4.120 -0.000 0.000 0.296 141 V C 0.421 176.505 176.094 -0.017 0.000 1.046 141 V CA 0.064 62.355 62.300 -0.016 0.000 1.066 141 V CB 1.146 32.960 31.823 -0.014 0.000 0.968 141 V HN 0.890 nan 8.190 nan 0.000 0.483 142 Q N 2.721 122.512 119.800 -0.014 0.000 2.365 142 Q HA 0.587 4.927 4.340 -0.000 0.000 0.269 142 Q C -1.307 174.690 176.000 -0.005 0.000 1.061 142 Q CA -0.920 54.874 55.803 -0.015 0.000 0.816 142 Q CB 2.876 31.600 28.738 -0.022 0.000 1.325 142 Q HN 0.612 nan 8.270 nan 0.000 0.446 143 L N 1.545 122.770 121.223 0.003 0.000 2.322 143 L HA 0.368 4.707 4.340 -0.000 0.000 0.281 143 L C -0.158 176.728 176.870 0.027 0.000 1.014 143 L CA -0.164 54.687 54.840 0.017 0.000 0.815 143 L CB 1.639 43.715 42.059 0.028 0.000 1.247 143 L HN 0.582 nan 8.230 nan 0.000 0.421 144 E N 2.691 122.907 120.200 0.027 0.000 2.437 144 E HA 0.319 4.669 4.350 -0.000 0.000 0.263 144 E C -0.436 176.205 176.600 0.069 0.000 1.030 144 E CA 0.125 56.546 56.400 0.035 0.000 0.934 144 E CB 0.812 30.528 29.700 0.027 0.000 0.943 144 E HN 0.836 nan 8.360 nan 0.000 0.444 145 A N 4.398 127.271 122.820 0.088 0.000 2.386 145 A HA 0.184 4.504 4.320 -0.000 0.000 0.248 145 A C 0.282 177.930 177.584 0.107 0.000 1.082 145 A CA -0.137 51.998 52.037 0.163 0.000 0.789 145 A CB 0.524 19.643 19.000 0.199 0.000 1.025 145 A HN 0.694 nan 8.150 nan 0.000 0.490 146 R N 0.585 121.144 120.500 0.098 0.000 2.774 146 R HA 0.220 4.560 4.340 -0.000 0.000 0.269 146 R C -2.245 174.076 176.300 0.035 0.000 1.068 146 R CA -1.167 54.959 56.100 0.044 0.000 1.180 146 R CB -0.154 30.152 30.300 0.010 0.000 1.077 146 R HN 0.468 nan 8.270 nan 0.000 0.513 147 P HA -0.005 nan 4.420 nan 0.000 0.261 147 P C -0.469 176.835 177.300 0.008 0.000 1.203 147 P CA 0.313 63.423 63.100 0.016 0.000 0.767 147 P CB 0.118 31.826 31.700 0.012 0.000 0.785 148 I N 2.382 122.958 120.570 0.011 0.000 2.428 148 I HA 0.471 4.641 4.170 -0.000 0.000 0.289 148 I C -0.195 175.919 176.117 -0.005 0.000 1.019 148 I CA -0.308 60.991 61.300 -0.001 0.000 1.351 148 I CB 0.834 38.839 38.000 0.008 0.000 1.412 148 I HN 0.185 nan 8.210 nan 0.000 0.513 149 R N 7.767 128.260 120.500 -0.012 0.000 2.569 149 R HA 0.443 4.783 4.340 -0.000 0.000 0.293 149 R C -1.979 174.314 176.300 -0.012 0.000 1.186 149 R CA -0.605 55.491 56.100 -0.007 0.000 0.956 149 R CB 1.181 31.482 30.300 0.001 0.000 1.196 149 R HN 0.786 nan 8.270 nan 0.000 0.444 150 I N 4.406 124.965 120.570 -0.018 0.000 2.304 150 I HA 0.155 4.325 4.170 -0.000 0.000 0.291 150 I C 0.784 176.910 176.117 0.015 0.000 1.018 150 I CA -0.262 61.025 61.300 -0.022 0.000 1.260 150 I CB 1.556 39.512 38.000 -0.073 0.000 1.390 150 I HN 0.495 nan 8.210 nan 0.000 0.475 151 D N 4.953 125.369 120.400 0.027 0.000 2.277 151 D HA 0.084 4.724 4.640 -0.000 0.000 0.209 151 D C 0.753 177.089 176.300 0.060 0.000 0.970 151 D CA 0.724 54.747 54.000 0.038 0.000 0.874 151 D CB 0.571 41.389 40.800 0.030 0.000 0.982 151 D HN 0.406 nan 8.370 nan 0.000 0.504 152 R N -0.325 120.225 120.500 0.083 0.000 2.604 152 R HA 0.363 4.703 4.340 -0.000 0.000 0.281 152 R C -1.974 174.457 176.300 0.219 0.000 1.020 152 R CA -0.463 55.710 56.100 0.121 0.000 0.899 152 R CB 1.763 32.119 30.300 0.092 0.000 1.205 152 R HN -0.101 nan 8.270 nan 0.000 0.450 153 F N 3.847 123.808 119.950 0.019 0.000 2.931 153 F HA 0.269 4.796 4.527 -0.000 0.000 0.375 153 F C -0.965 174.842 175.800 0.011 0.000 1.243 153 F CA -0.556 57.455 58.000 0.017 0.000 1.206 153 F CB 1.070 40.078 39.000 0.013 0.000 1.643 153 F HN 0.527 nan 8.300 nan 0.000 0.593 154 E N 4.195 124.442 120.200 0.079 0.000 2.191 154 E HA 0.338 4.688 4.350 -0.000 0.000 0.278 154 E C -1.514 175.019 176.600 -0.113 0.000 0.972 154 E CA -0.992 55.385 56.400 -0.038 0.000 0.804 154 E CB 1.799 31.507 29.700 0.014 0.000 1.110 154 E HN 0.581 nan 8.360 nan 0.000 0.394 155 L N 5.994 127.126 121.223 -0.152 0.000 2.278 155 L HA 0.226 4.566 4.340 -0.000 0.000 0.287 155 L C -0.334 176.492 176.870 -0.074 0.000 1.072 155 L CA 0.386 55.141 54.840 -0.142 0.000 0.819 155 L CB 0.646 42.607 42.059 -0.164 0.000 1.176 155 L HN 0.838 nan 8.230 nan 0.000 0.435 156 L N 4.616 125.809 121.223 -0.051 0.000 2.362 156 L HA 0.534 4.874 4.340 -0.000 0.000 0.204 156 L C 0.666 177.519 176.870 -0.028 0.000 1.060 156 L CA 0.491 55.315 54.840 -0.028 0.000 0.827 156 L CB -0.127 41.926 42.059 -0.009 0.000 1.027 156 L HN 0.741 nan 8.230 nan 0.000 0.474 157 A N -0.351 122.450 122.820 -0.032 0.000 2.572 157 A HA 0.848 5.168 4.320 -0.000 0.000 0.295 157 A C -1.544 176.018 177.584 -0.037 0.000 1.072 157 A CA -0.147 51.873 52.037 -0.028 0.000 0.691 157 A CB 1.589 20.578 19.000 -0.018 0.000 1.291 157 A HN 0.033 nan 8.150 nan 0.000 0.404 158 A N 1.200 123.999 122.820 -0.034 0.000 2.408 158 A HA 0.780 5.100 4.320 -0.000 0.000 0.295 158 A C -0.677 176.890 177.584 -0.029 0.000 1.040 158 A CA -0.550 51.464 52.037 -0.038 0.000 0.707 158 A CB 1.110 20.083 19.000 -0.046 0.000 1.235 158 A HN 0.759 nan 8.150 nan 0.000 0.418 159 R N 1.735 122.219 120.500 -0.027 0.000 2.439 159 R HA 0.477 4.817 4.340 -0.000 0.000 0.310 159 R C -0.843 175.445 176.300 -0.020 0.000 0.955 159 R CA -0.593 55.495 56.100 -0.020 0.000 0.853 159 R CB 2.325 32.616 30.300 -0.015 0.000 1.171 159 R HN 0.741 nan 8.270 nan 0.000 0.449 160 R N 2.720 123.211 120.500 -0.016 0.000 2.221 160 R HA 0.346 4.686 4.340 -0.000 0.000 0.327 160 R C -0.191 176.106 176.300 -0.006 0.000 1.033 160 R CA -0.641 55.451 56.100 -0.013 0.000 0.887 160 R CB 1.024 31.317 30.300 -0.012 0.000 1.057 160 R HN 0.209 nan 8.270 nan 0.000 0.455 161 R N 3.094 123.592 120.500 -0.003 0.000 2.415 161 R HA 0.117 4.456 4.340 -0.000 0.000 0.292 161 R C -0.240 176.065 176.300 0.009 0.000 1.295 161 R CA -0.596 55.506 56.100 0.003 0.000 1.137 161 R CB 0.420 30.722 30.300 0.003 0.000 1.135 161 R HN 0.775 nan 8.270 nan 0.000 0.560 162 D N 1.269 121.675 120.400 0.010 0.000 4.259 162 D HA -0.273 4.367 4.640 -0.000 0.000 0.150 162 D C 0.385 176.697 176.300 0.021 0.000 0.731 162 D CA 1.785 55.794 54.000 0.015 0.000 1.138 162 D CB -0.124 40.685 40.800 0.016 0.000 0.540 162 D HN 0.382 nan 8.370 nan 0.000 0.507 163 Q N 0.007 119.822 119.800 0.026 0.000 2.247 163 Q HA 0.371 4.711 4.340 -0.000 0.000 0.204 163 Q C -0.147 175.873 176.000 0.034 0.000 0.872 163 Q CA 0.152 55.977 55.803 0.036 0.000 0.951 163 Q CB 0.404 29.166 28.738 0.039 0.000 1.099 163 Q HN 0.454 nan 8.270 nan 0.000 0.501 164 L N 0.099 121.335 121.223 0.022 0.000 2.322 164 L HA 0.610 4.950 4.340 -0.000 0.000 0.269 164 L C -0.197 176.670 176.870 -0.005 0.000 1.012 164 L CA -0.867 53.981 54.840 0.013 0.000 0.815 164 L CB 1.756 43.825 42.059 0.017 0.000 1.295 164 L HN -0.129 nan 8.230 nan 0.000 0.438 165 I N 0.783 121.340 120.570 -0.020 0.000 2.478 165 I HA 0.271 4.441 4.170 -0.000 0.000 0.287 165 I C -1.324 174.766 176.117 -0.045 0.000 1.042 165 I CA -0.604 60.676 61.300 -0.033 0.000 1.067 165 I CB 2.181 40.154 38.000 -0.046 0.000 1.233 165 I HN 0.459 nan 8.210 nan 0.000 0.431 166 D N 7.641 128.016 120.400 -0.042 0.000 2.232 166 D HA 0.508 5.147 4.640 -0.000 0.000 0.242 166 D C -0.353 175.920 176.300 -0.045 0.000 1.093 166 D CA -0.065 53.905 54.000 -0.049 0.000 0.845 166 D CB 2.263 43.040 40.800 -0.039 0.000 1.124 166 D HN 0.430 nan 8.370 nan 0.000 0.467 167 I N -1.314 119.227 120.570 -0.049 0.000 2.433 167 I HA 0.439 4.609 4.170 -0.000 0.000 0.292 167 I C -0.764 175.335 176.117 -0.031 0.000 1.001 167 I CA -0.947 60.325 61.300 -0.047 0.000 1.119 167 I CB 2.065 40.025 38.000 -0.067 0.000 1.289 167 I HN -0.143 nan 8.210 nan 0.000 0.438 168 D N 6.628 127.014 120.400 -0.024 0.000 2.249 168 D HA 0.488 5.128 4.640 -0.000 0.000 0.246 168 D C 0.025 176.322 176.300 -0.005 0.000 1.114 168 D CA 0.001 53.999 54.000 -0.005 0.000 0.854 168 D CB 2.276 43.076 40.800 -0.001 0.000 1.132 168 D HN 0.575 nan 8.370 nan 0.000 0.461 169 V N -0.711 119.221 119.914 0.030 0.000 3.102 169 V HA 0.669 4.789 4.120 -0.000 0.000 0.312 169 V C -0.435 175.722 176.094 0.107 0.000 1.135 169 V CA -0.954 61.375 62.300 0.049 0.000 1.022 169 V CB 2.476 34.349 31.823 0.084 0.000 1.056 169 V HN 0.328 nan 8.190 nan 0.000 0.436 170 E N 1.091 121.367 120.200 0.127 0.000 2.222 170 E HA 0.771 5.121 4.350 -0.000 0.000 0.267 170 E C -1.649 175.085 176.600 0.223 0.000 0.884 170 E CA -0.694 55.797 56.400 0.151 0.000 0.764 170 E CB 2.328 32.085 29.700 0.096 0.000 1.169 170 E HN 0.740 nan 8.360 nan 0.000 0.413 171 I N 2.614 123.315 120.570 0.217 0.000 2.466 171 I HA 0.293 4.462 4.170 -0.000 0.000 0.289 171 I C -1.056 175.158 176.117 0.162 0.000 1.026 171 I CA -0.719 60.701 61.300 0.200 0.000 1.078 171 I CB 1.793 39.871 38.000 0.130 0.000 1.249 171 I HN 0.248 nan 8.210 nan 0.000 0.429 172 D N 6.115 126.582 120.400 0.113 0.000 2.308 172 D HA 0.662 5.302 4.640 -0.000 0.000 0.242 172 D C -0.707 175.628 176.300 0.058 0.000 1.059 172 D CA -0.101 53.944 54.000 0.075 0.000 0.830 172 D CB 2.053 42.884 40.800 0.052 0.000 1.161 172 D HN 0.702 nan 8.370 nan 0.000 0.494 173 C N -0.259 119.074 119.300 0.055 0.000 3.320 173 C HA 0.737 5.196 4.460 -0.000 0.000 0.335 173 C C 0.177 175.182 174.990 0.026 0.000 1.430 173 C CA -1.069 57.969 59.018 0.034 0.000 1.271 173 C CB 0.854 28.610 27.740 0.027 0.000 1.609 173 C HN 0.552 nan 8.230 nan 0.000 0.457 174 S N 0.956 116.662 115.700 0.009 0.000 2.593 174 S HA 0.340 4.810 4.470 -0.000 0.000 0.269 174 S C 1.192 175.790 174.600 -0.004 0.000 1.334 174 S CA 0.367 58.569 58.200 0.002 0.000 1.015 174 S CB 1.038 64.236 63.200 -0.004 0.000 0.912 174 S HN 2.163 nan 8.310 nan 0.000 0.541 175 S N 1.574 117.270 115.700 -0.007 0.000 2.419 175 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 175 S C 1.824 176.381 174.600 -0.071 0.000 1.019 175 S CA 0.895 59.086 58.200 -0.015 0.000 0.982 175 S CB -1.384 61.816 63.200 0.000 0.000 0.789 175 S HN 1.077 nan 8.310 nan 0.000 0.490 176 G N 0.925 109.673 108.800 -0.087 0.000 2.598 176 G HA2 0.125 4.085 3.960 -0.000 0.000 0.215 176 G HA3 0.125 4.085 3.960 -0.000 0.000 0.215 176 G C 0.488 175.211 174.900 -0.295 0.000 1.131 176 G CA 0.449 45.450 45.100 -0.164 0.000 0.785 176 G HN 0.523 nan 8.290 nan 0.000 0.539 177 T N 0.930 115.369 114.554 -0.192 0.000 2.888 177 T HA 0.254 4.604 4.350 -0.000 0.000 0.301 177 T C -0.832 173.696 174.700 -0.285 0.000 1.001 177 T CA 0.332 62.333 62.100 -0.165 0.000 1.147 177 T CB 0.538 69.360 68.868 -0.077 0.000 0.931 177 T HN 0.158 nan 8.240 nan 0.000 0.541 178 Y N 2.989 123.247 120.300 -0.069 0.000 2.353 178 Y HA 0.275 4.825 4.550 -0.000 0.000 0.340 178 Y C 1.267 177.064 175.900 -0.172 0.000 0.972 178 Y CA -1.113 56.925 58.100 -0.103 0.000 1.157 178 Y CB 0.640 39.061 38.460 -0.066 0.000 1.157 178 Y HN 0.490 nan 8.280 nan 0.000 0.495 179 I N 1.949 122.428 120.570 -0.150 0.000 2.394 179 I HA -0.187 3.983 4.170 -0.000 0.000 0.251 179 I C 2.196 178.245 176.117 -0.113 0.000 1.136 179 I CA 1.230 62.387 61.300 -0.238 0.000 1.425 179 I CB -0.629 37.090 38.000 -0.468 0.000 1.079 179 I HN 0.718 nan 8.210 nan 0.000 0.425 180 R N 0.770 121.244 120.500 -0.043 0.000 2.081 180 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 180 R C 2.388 178.681 176.300 -0.012 0.000 1.131 180 R CA 1.574 57.665 56.100 -0.016 0.000 0.960 180 R CB -0.232 30.065 30.300 -0.005 0.000 0.856 180 R HN 0.356 nan 8.270 nan 0.000 0.436 181 A N 0.980 123.795 122.820 -0.007 0.000 1.933 181 A HA -0.165 4.155 4.320 -0.000 0.000 0.218 181 A C 2.018 179.589 177.584 -0.022 0.000 1.175 181 A CA 1.033 53.062 52.037 -0.013 0.000 0.628 181 A CB -0.449 18.554 19.000 0.004 0.000 0.814 181 A HN 0.251 nan 8.150 nan 0.000 0.444 182 L N -0.212 120.976 121.223 -0.059 0.000 2.046 182 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 182 L C 2.647 179.498 176.870 -0.031 0.000 1.077 182 L CA 2.224 56.996 54.840 -0.113 0.000 0.747 182 L CB -0.844 41.042 42.059 -0.288 0.000 0.896 182 L HN 0.337 nan 8.230 nan 0.000 0.432 183 A N -0.404 122.414 122.820 -0.005 0.000 1.898 183 A HA -0.218 4.102 4.320 -0.000 0.000 0.216 183 A C 2.542 180.159 177.584 0.055 0.000 1.181 183 A CA 1.605 53.674 52.037 0.055 0.000 0.620 183 A CB -0.665 18.358 19.000 0.037 0.000 0.819 183 A HN 0.515 nan 8.150 nan 0.000 0.442 184 R N -0.250 120.272 120.500 0.038 0.000 2.083 184 R HA -0.188 4.152 4.340 -0.000 0.000 0.237 184 R C 1.301 177.623 176.300 0.037 0.000 1.137 184 R CA 2.019 58.142 56.100 0.038 0.000 0.951 184 R CB -0.470 29.842 30.300 0.020 0.000 0.851 184 R HN 0.405 nan 8.270 nan 0.000 0.434 185 D N 0.759 121.177 120.400 0.030 0.000 2.144 185 D HA -0.160 4.480 4.640 -0.000 0.000 0.199 185 D C 1.851 178.185 176.300 0.057 0.000 0.984 185 D CA 0.807 54.828 54.000 0.034 0.000 0.834 185 D CB -0.189 40.624 40.800 0.022 0.000 0.955 185 D HN 0.192 nan 8.370 nan 0.000 0.465 186 L N 0.754 122.027 121.223 0.084 0.000 2.056 186 L HA 0.020 4.359 4.340 -0.000 0.000 0.207 186 L C 2.179 179.087 176.870 0.063 0.000 1.078 186 L CA 2.060 56.963 54.840 0.105 0.000 0.749 186 L CB -0.946 41.216 42.059 0.172 0.000 0.901 186 L HN 0.047 nan 8.230 nan 0.000 0.433 187 G N -1.122 107.711 108.800 0.056 0.000 2.418 187 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.217 187 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.217 187 G C 1.284 176.209 174.900 0.041 0.000 1.158 187 G CA 0.874 46.001 45.100 0.044 0.000 0.771 187 G HN 0.426 nan 8.290 nan 0.000 0.545 188 D N 0.986 121.410 120.400 0.040 0.000 2.117 188 D HA -0.022 4.618 4.640 -0.000 0.000 0.198 188 D C 2.856 179.177 176.300 0.034 0.000 0.982 188 D CA 1.191 55.212 54.000 0.034 0.000 0.828 188 D CB -0.483 40.334 40.800 0.029 0.000 0.967 188 D HN 0.289 nan 8.370 nan 0.000 0.464 189 A N 0.687 123.529 122.820 0.037 0.000 1.908 189 A HA -0.130 4.190 4.320 -0.000 0.000 0.218 189 A C 2.318 179.920 177.584 0.030 0.000 1.181 189 A CA 1.019 53.077 52.037 0.035 0.000 0.627 189 A CB -0.761 18.264 19.000 0.042 0.000 0.818 189 A HN 0.231 nan 8.150 nan 0.000 0.445 190 L N -1.432 119.807 121.223 0.027 0.000 2.478 190 L HA 0.151 4.491 4.340 -0.000 0.000 0.223 190 L C 1.709 178.602 176.870 0.038 0.000 1.140 190 L CA 0.576 55.426 54.840 0.017 0.000 0.842 190 L CB -0.232 41.824 42.059 -0.006 0.000 0.953 190 L HN 0.608 nan 8.230 nan 0.000 0.452 191 G N 0.135 108.961 108.800 0.044 0.000 2.147 191 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.244 191 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.244 191 G C 0.665 175.605 174.900 0.066 0.000 1.005 191 G CA 0.442 45.575 45.100 0.055 0.000 0.713 191 G HN 0.340 nan 8.290 nan 0.000 0.515 192 V N -3.357 116.591 119.914 0.058 0.000 3.548 192 V HA 0.711 4.831 4.120 -0.000 0.000 0.279 192 V C 1.352 177.480 176.094 0.056 0.000 1.446 192 V CA 0.822 63.161 62.300 0.065 0.000 1.023 192 V CB 0.219 32.080 31.823 0.062 0.000 0.820 192 V HN 2.294 nan 8.190 nan 0.000 0.438 193 G N -0.600 108.231 108.800 0.051 0.000 2.733 193 G HA2 0.439 4.399 3.960 -0.000 0.000 0.686 193 G HA3 0.439 4.399 3.960 -0.000 0.000 0.686 193 G C -0.103 174.840 174.900 0.072 0.000 1.373 193 G CA -0.067 45.069 45.100 0.060 0.000 0.838 193 G HN 1.918 nan 8.290 nan 0.000 0.588 194 G N 1.125 109.981 108.800 0.094 0.000 2.720 194 G HA2 0.971 4.931 3.960 -0.000 0.000 0.295 194 G HA3 0.971 4.931 3.960 -0.000 0.000 0.295 194 G C -0.942 174.053 174.900 0.158 0.000 1.437 194 G CA 0.373 45.526 45.100 0.088 0.000 0.886 194 G HN 2.225 nan 8.290 nan 0.000 0.509 195 H N -1.392 117.687 119.070 0.015 0.000 3.017 195 H HA 0.637 5.193 4.556 -0.000 0.000 0.346 195 H C -1.409 173.927 175.328 0.013 0.000 1.286 195 H CA -0.879 55.175 56.048 0.010 0.000 1.120 195 H CB 1.241 31.006 29.762 0.005 0.000 1.860 195 H HN 0.430 nan 8.280 nan 0.000 0.542 196 V N 2.033 121.979 119.914 0.054 0.000 2.530 196 V HA 0.128 4.248 4.120 -0.000 0.000 0.282 196 V C 1.492 177.603 176.094 0.028 0.000 1.048 196 V CA 0.484 62.782 62.300 -0.002 0.000 0.997 196 V CB 1.039 32.871 31.823 0.016 0.000 0.987 196 V HN 1.023 nan 8.190 nan 0.000 0.477 197 T N 0.515 115.051 114.554 -0.029 0.000 2.990 197 T HA 0.543 4.893 4.350 -0.000 0.000 0.249 197 T C 0.420 175.137 174.700 0.028 0.000 1.039 197 T CA 0.504 62.615 62.100 0.018 0.000 1.036 197 T CB 0.497 69.353 68.868 -0.020 0.000 0.994 197 T HN 1.008 nan 8.240 nan 0.000 0.489 198 A N 0.686 123.518 122.820 0.020 0.000 2.517 198 A HA 0.775 5.095 4.320 -0.000 0.000 0.297 198 A C -1.981 175.628 177.584 0.042 0.000 1.050 198 A CA -0.786 51.271 52.037 0.033 0.000 0.694 198 A CB 1.772 20.789 19.000 0.029 0.000 1.277 198 A HN 0.389 nan 8.150 nan 0.000 0.400 199 L N 1.306 122.565 121.223 0.059 0.000 2.505 199 L HA 0.779 5.119 4.340 -0.000 0.000 0.266 199 L C -0.686 176.266 176.870 0.137 0.000 0.954 199 L CA -0.067 54.828 54.840 0.092 0.000 0.852 199 L CB 1.899 43.988 42.059 0.050 0.000 1.282 199 L HN 0.816 nan 8.230 nan 0.000 0.403 200 R N 3.539 124.150 120.500 0.185 0.000 2.502 200 R HA 0.527 4.867 4.340 -0.000 0.000 0.298 200 R C -1.022 175.362 176.300 0.141 0.000 1.018 200 R CA -0.727 55.457 56.100 0.140 0.000 0.899 200 R CB 1.293 31.640 30.300 0.079 0.000 1.181 200 R HN 0.709 nan 8.270 nan 0.000 0.444 201 R N 2.382 122.906 120.500 0.040 0.000 2.242 201 R HA 0.090 4.430 4.340 -0.000 0.000 0.334 201 R C 0.636 176.834 176.300 -0.170 0.000 1.071 201 R CA 0.293 56.225 56.100 -0.280 0.000 0.922 201 R CB 0.738 30.798 30.300 -0.399 0.000 1.023 201 R HN 0.813 nan 8.270 nan 0.000 0.458 202 T N 1.583 116.040 114.554 -0.163 0.000 3.054 202 T HA 0.038 4.388 4.350 -0.000 0.000 0.259 202 T C 0.573 175.227 174.700 -0.076 0.000 1.092 202 T CA 0.085 62.138 62.100 -0.079 0.000 1.121 202 T CB -0.098 68.745 68.868 -0.041 0.000 0.912 202 T HN 0.675 nan 8.240 nan 0.000 0.489 203 R N -0.664 119.763 120.500 -0.122 0.000 2.634 203 R HA 0.611 4.951 4.340 -0.000 0.000 0.263 203 R C -2.543 173.702 176.300 -0.092 0.000 1.060 203 R CA -0.943 55.114 56.100 -0.073 0.000 0.898 203 R CB 1.475 31.744 30.300 -0.051 0.000 1.253 203 R HN 0.003 nan 8.270 nan 0.000 0.461 204 V N 3.002 122.915 119.914 -0.002 0.000 2.380 204 V HA 0.512 4.632 4.120 -0.000 0.000 0.286 204 V C 1.069 177.214 176.094 0.085 0.000 1.015 204 V CA 0.491 62.810 62.300 0.031 0.000 0.834 204 V CB 0.542 32.404 31.823 0.065 0.000 1.009 204 V HN 1.186 nan 8.190 nan 0.000 0.428 205 G N 5.833 114.636 108.800 0.005 0.000 2.629 205 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.313 205 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.313 205 G C 0.981 175.789 174.900 -0.153 0.000 1.217 205 G CA 0.968 46.035 45.100 -0.054 0.000 0.994 205 G HN 0.635 nan 8.290 nan 0.000 0.549 206 R N -0.100 120.180 120.500 -0.366 0.000 2.236 206 R HA 0.150 4.490 4.340 -0.000 0.000 0.208 206 R C 0.372 176.365 176.300 -0.513 0.000 1.036 206 R CA 0.626 56.411 56.100 -0.525 0.000 1.001 206 R CB -0.078 29.754 30.300 -0.781 0.000 0.896 206 R HN 0.269 nan 8.270 nan 0.000 0.464 207 F N 1.470 121.389 119.950 -0.052 0.000 2.371 207 F HA 0.261 4.788 4.527 -0.000 0.000 0.363 207 F C 0.445 176.215 175.800 -0.050 0.000 1.122 207 F CA -0.612 57.359 58.000 -0.047 0.000 1.129 207 F CB 0.783 39.756 39.000 -0.045 0.000 1.173 207 F HN -0.198 nan 8.300 nan 0.000 0.489 208 E N 2.114 122.371 120.200 0.095 0.000 2.259 208 E HA 0.394 4.744 4.350 -0.000 0.000 0.257 208 E C 0.804 177.429 176.600 0.043 0.000 0.998 208 E CA -0.874 55.550 56.400 0.039 0.000 0.866 208 E CB 1.518 31.220 29.700 0.003 0.000 1.220 208 E HN 0.534 nan 8.360 nan 0.000 0.415 209 L N 1.247 122.480 121.223 0.017 0.000 2.191 209 L HA -0.188 4.152 4.340 -0.000 0.000 0.212 209 L C 1.847 178.729 176.870 0.019 0.000 1.103 209 L CA 0.985 55.834 54.840 0.015 0.000 0.769 209 L CB -0.492 41.570 42.059 0.005 0.000 0.908 209 L HN 0.633 nan 8.230 nan 0.000 0.438 210 D N -0.436 119.975 120.400 0.019 0.000 2.309 210 D HA -0.247 4.393 4.640 -0.000 0.000 0.212 210 D C 1.650 177.967 176.300 0.028 0.000 0.968 210 D CA 1.160 55.171 54.000 0.019 0.000 0.882 210 D CB -0.163 40.644 40.800 0.012 0.000 0.918 210 D HN 0.433 nan 8.370 nan 0.000 0.503 211 Q N -0.294 119.532 119.800 0.044 0.000 2.319 211 Q HA 0.353 4.693 4.340 -0.000 0.000 0.209 211 Q C 0.419 176.447 176.000 0.047 0.000 0.884 211 Q CA 0.080 55.919 55.803 0.059 0.000 0.938 211 Q CB 0.854 29.657 28.738 0.109 0.000 1.098 211 Q HN 0.286 nan 8.270 nan 0.000 0.517 212 A N 1.443 124.284 122.820 0.034 0.000 2.366 212 A HA 0.418 4.738 4.320 -0.000 0.000 0.272 212 A C -0.319 177.275 177.584 0.018 0.000 1.135 212 A CA -0.251 51.798 52.037 0.020 0.000 0.804 212 A CB 0.340 19.348 19.000 0.013 0.000 1.064 212 A HN 0.172 nan 8.150 nan 0.000 0.499 213 R N 1.197 121.708 120.500 0.018 0.000 2.643 213 R HA 0.539 4.879 4.340 -0.000 0.000 0.272 213 R C 0.309 176.620 176.300 0.017 0.000 0.995 213 R CA -0.285 55.827 56.100 0.021 0.000 1.032 213 R CB 1.583 31.901 30.300 0.031 0.000 1.126 213 R HN 0.839 nan 8.270 nan 0.000 0.505 214 S N 1.154 116.862 115.700 0.013 0.000 2.586 214 S HA 0.177 4.647 4.470 -0.000 0.000 0.274 214 S C 1.149 175.754 174.600 0.009 0.000 1.281 214 S CA -0.731 57.474 58.200 0.010 0.000 1.035 214 S CB 0.776 63.979 63.200 0.005 0.000 0.962 214 S HN 0.609 nan 8.310 nan 0.000 0.512 215 L N 1.134 122.363 121.223 0.009 0.000 2.141 215 L HA -0.059 4.281 4.340 -0.000 0.000 0.209 215 L C 1.965 178.827 176.870 -0.013 0.000 1.094 215 L CA 1.123 55.967 54.840 0.006 0.000 0.763 215 L CB -0.527 41.538 42.059 0.010 0.000 0.908 215 L HN 0.665 nan 8.230 nan 0.000 0.437 216 D N 0.000 120.394 120.400 -0.011 0.000 2.097 216 D HA -0.183 4.457 4.640 -0.000 0.000 0.195 216 D C 1.823 178.108 176.300 -0.026 0.000 0.989 216 D CA 1.165 55.155 54.000 -0.018 0.000 0.827 216 D CB -0.146 40.648 40.800 -0.011 0.000 0.966 216 D HN 0.248 nan 8.370 nan 0.000 0.456 217 D N 0.118 120.506 120.400 -0.020 0.000 2.117 217 D HA -0.085 4.555 4.640 -0.000 0.000 0.197 217 D C 2.358 178.632 176.300 -0.044 0.000 0.987 217 D CA 0.384 54.370 54.000 -0.024 0.000 0.829 217 D CB -0.237 40.556 40.800 -0.012 0.000 0.961 217 D HN 0.218 nan 8.370 nan 0.000 0.460 218 L N 0.682 121.876 121.223 -0.048 0.000 2.093 218 L HA -0.133 4.207 4.340 -0.000 0.000 0.208 218 L C 2.514 179.284 176.870 -0.167 0.000 1.085 218 L CA 0.942 55.722 54.840 -0.100 0.000 0.755 218 L CB -0.303 41.720 42.059 -0.061 0.000 0.904 218 L HN -0.032 nan 8.230 nan 0.000 0.435 219 A N -0.398 122.352 122.820 -0.117 0.000 1.933 219 A HA -0.217 4.103 4.320 -0.000 0.000 0.218 219 A C 2.183 179.704 177.584 -0.105 0.000 1.175 219 A CA 1.599 53.567 52.037 -0.116 0.000 0.628 219 A CB -0.334 18.624 19.000 -0.070 0.000 0.814 219 A HN 0.445 nan 8.150 nan 0.000 0.444 220 E N -0.719 119.433 120.200 -0.081 0.000 2.072 220 E HA -0.055 4.295 4.350 -0.000 0.000 0.190 220 E C 0.208 176.764 176.600 -0.074 0.000 0.982 220 E CA 0.631 56.993 56.400 -0.064 0.000 0.803 220 E CB 0.039 29.712 29.700 -0.044 0.000 0.755 220 E HN 0.435 nan 8.360 nan 0.000 0.453 221 R N 1.202 121.649 120.500 -0.088 0.000 2.576 221 R HA 0.290 4.630 4.340 -0.000 0.000 0.283 221 R C -2.740 173.478 176.300 -0.136 0.000 1.493 221 R CA -1.744 54.303 56.100 -0.088 0.000 1.170 221 R CB 1.497 31.767 30.300 -0.051 0.000 1.189 221 R HN -0.049 nan 8.270 nan 0.000 0.542 222 P HA 0.081 nan 4.420 nan 0.000 0.266 222 P C -0.958 176.240 177.300 -0.171 0.000 1.215 222 P CA 0.237 63.085 63.100 -0.421 0.000 0.763 222 P CB 1.056 32.427 31.700 -0.548 0.000 0.806 223 A N 3.709 126.517 122.820 -0.020 0.000 2.574 223 A HA 0.600 4.920 4.320 -0.000 0.000 0.297 223 A C -1.088 176.671 177.584 0.291 0.000 1.062 223 A CA -0.708 51.416 52.037 0.145 0.000 0.686 223 A CB 0.923 19.961 19.000 0.062 0.000 1.285 223 A HN 0.379 nan 8.150 nan 0.000 0.403 224 L N 1.148 122.499 121.223 0.214 0.000 2.399 224 L HA 0.335 4.675 4.340 -0.000 0.000 0.266 224 L C 1.429 178.344 176.870 0.074 0.000 1.114 224 L CA -0.516 54.397 54.840 0.122 0.000 0.804 224 L CB 1.453 43.543 42.059 0.051 0.000 1.146 224 L HN 0.863 nan 8.230 nan 0.000 0.451 225 S N 1.626 117.348 115.700 0.036 0.000 2.357 225 S HA 0.169 4.638 4.470 -0.000 0.000 0.221 225 S C 0.349 174.973 174.600 0.041 0.000 1.031 225 S CA 0.752 58.972 58.200 0.034 0.000 0.982 225 S CB 0.012 63.218 63.200 0.010 0.000 0.853 225 S HN 0.344 nan 8.310 nan 0.000 0.458 226 L N 0.974 122.211 121.223 0.024 0.000 2.445 226 L HA 0.394 4.734 4.340 -0.000 0.000 0.262 226 L C -0.003 176.875 176.870 0.013 0.000 0.974 226 L CA -0.743 54.117 54.840 0.033 0.000 0.822 226 L CB 2.173 44.269 42.059 0.061 0.000 1.339 226 L HN 0.124 nan 8.230 nan 0.000 0.409 227 S N 1.263 116.974 115.700 0.019 0.000 2.589 227 S HA 0.113 4.583 4.470 -0.000 0.000 0.265 227 S C 0.931 175.539 174.600 0.014 0.000 1.342 227 S CA -0.449 57.759 58.200 0.013 0.000 1.005 227 S CB 0.893 64.105 63.200 0.020 0.000 0.909 227 S HN 0.594 nan 8.310 nan 0.000 0.555 228 L N 1.037 122.266 121.223 0.010 0.000 2.012 228 L HA -0.079 4.261 4.340 -0.000 0.000 0.210 228 L C 1.888 178.784 176.870 0.043 0.000 1.073 228 L CA 2.162 57.015 54.840 0.022 0.000 0.748 228 L CB -1.476 40.592 42.059 0.016 0.000 0.891 228 L HN 0.796 nan 8.230 nan 0.000 0.431 229 D N -0.352 120.071 120.400 0.038 0.000 2.104 229 D HA -0.194 4.446 4.640 -0.000 0.000 0.194 229 D C 2.131 178.458 176.300 0.045 0.000 0.994 229 D CA 1.534 55.562 54.000 0.047 0.000 0.830 229 D CB -0.049 40.773 40.800 0.037 0.000 0.959 229 D HN 0.532 nan 8.370 nan 0.000 0.452 230 E N 0.494 120.713 120.200 0.033 0.000 2.077 230 E HA -0.143 4.207 4.350 -0.000 0.000 0.193 230 E C 2.105 178.717 176.600 0.019 0.000 0.989 230 E CA 1.051 57.466 56.400 0.026 0.000 0.800 230 E CB -0.064 29.651 29.700 0.025 0.000 0.746 230 E HN 0.204 nan 8.360 nan 0.000 0.452 231 A N 0.805 123.642 122.820 0.029 0.000 1.877 231 A HA -0.208 4.112 4.320 -0.000 0.000 0.216 231 A C 2.455 180.008 177.584 -0.051 0.000 1.186 231 A CA 1.340 53.388 52.037 0.019 0.000 0.620 231 A CB -0.921 18.108 19.000 0.050 0.000 0.822 231 A HN 0.375 nan 8.150 nan 0.000 0.443 232 C N -0.729 118.596 119.300 0.042 0.000 2.429 232 C HA -0.063 4.397 4.460 -0.000 0.000 0.277 232 C C 2.632 177.678 174.990 0.092 0.000 1.262 232 C CA 1.053 60.166 59.018 0.159 0.000 1.733 232 C CB -1.506 26.397 27.740 0.272 0.000 2.010 232 C HN 0.617 nan 8.230 nan 0.000 0.483 233 L N 0.091 121.348 121.223 0.058 0.000 2.156 233 L HA -0.102 4.238 4.340 -0.000 0.000 0.208 233 L C 2.474 179.332 176.870 -0.020 0.000 1.095 233 L CA 0.778 55.645 54.840 0.045 0.000 0.770 233 L CB -0.594 41.490 42.059 0.041 0.000 0.914 233 L HN 0.346 nan 8.230 nan 0.000 0.439 234 L N -0.461 120.719 121.223 -0.073 0.000 2.072 234 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 234 L C 2.169 178.916 176.870 -0.205 0.000 1.079 234 L CA 1.814 56.585 54.840 -0.116 0.000 0.752 234 L CB -0.138 41.855 42.059 -0.110 0.000 0.906 234 L HN 0.161 nan 8.230 nan 0.000 0.436 235 M N -1.828 117.536 119.600 -0.393 0.000 2.441 235 M HA 0.202 4.682 4.480 -0.000 0.000 0.244 235 M C -0.700 175.189 176.300 -0.684 0.000 1.122 235 M CA 0.028 54.944 55.300 -0.639 0.000 1.041 235 M CB 0.433 32.483 32.600 -0.916 0.000 1.438 235 M HN 0.004 nan 8.290 nan 0.000 0.484 236 F N -0.780 119.188 119.950 0.030 0.000 2.640 236 F HA 0.725 5.252 4.527 -0.000 0.000 0.324 236 F C 0.435 176.268 175.800 0.055 0.000 1.077 236 F CA -2.185 55.845 58.000 0.049 0.000 0.965 236 F CB 0.282 39.322 39.000 0.067 0.000 1.351 236 F HN -0.229 nan 8.300 nan 0.000 0.487 237 A N 1.050 124.050 122.820 0.299 0.000 2.366 237 A HA 0.596 4.916 4.320 -0.000 0.000 0.250 237 A C -0.128 177.580 177.584 0.206 0.000 1.099 237 A CA -0.245 51.897 52.037 0.176 0.000 0.794 237 A CB 0.313 19.380 19.000 0.112 0.000 1.056 237 A HN 0.825 nan 8.150 nan 0.000 0.499 238 R N 0.038 120.601 120.500 0.105 0.000 2.686 238 R HA 0.613 4.953 4.340 -0.000 0.000 0.286 238 R C -0.846 175.473 176.300 0.031 0.000 0.969 238 R CA -0.615 55.554 56.100 0.115 0.000 0.898 238 R CB 1.286 31.636 30.300 0.084 0.000 1.183 238 R HN 0.833 nan 8.270 nan 0.000 0.456 239 R N 3.062 123.620 120.500 0.095 0.000 2.502 239 R HA 0.237 4.577 4.340 -0.000 0.000 0.300 239 R C -1.396 174.948 176.300 0.072 0.000 0.984 239 R CA -0.657 55.459 56.100 0.026 0.000 0.882 239 R CB 1.334 31.625 30.300 -0.014 0.000 1.180 239 R HN 0.632 nan 8.270 nan 0.000 0.444 240 D N 5.252 125.672 120.400 0.034 0.000 2.312 240 D HA 0.202 4.842 4.640 -0.000 0.000 0.252 240 D C 0.012 176.334 176.300 0.035 0.000 1.150 240 D CA 0.065 54.086 54.000 0.036 0.000 0.870 240 D CB 1.265 42.078 40.800 0.021 0.000 1.153 240 D HN 0.376 nan 8.370 nan 0.000 0.457 241 L N 1.811 123.059 121.223 0.042 0.000 2.325 241 L HA 0.301 4.641 4.340 -0.000 0.000 0.279 241 L C 1.397 178.282 176.870 0.025 0.000 1.054 241 L CA -0.852 54.011 54.840 0.037 0.000 0.804 241 L CB 1.316 43.401 42.059 0.043 0.000 1.200 241 L HN 0.365 nan 8.230 nan 0.000 0.436 242 T N -0.937 113.629 114.554 0.020 0.000 2.748 242 T HA 0.201 4.551 4.350 -0.000 0.000 0.304 242 T C 1.303 176.012 174.700 0.014 0.000 1.041 242 T CA -0.011 62.097 62.100 0.015 0.000 1.033 242 T CB 1.140 70.015 68.868 0.012 0.000 0.995 242 T HN 0.669 nan 8.240 nan 0.000 0.536 243 A N 1.131 123.958 122.820 0.011 0.000 1.883 243 A HA 0.087 4.407 4.320 -0.000 0.000 0.217 243 A C 2.705 180.295 177.584 0.009 0.000 1.186 243 A CA 2.161 54.203 52.037 0.010 0.000 0.624 243 A CB -1.632 17.372 19.000 0.008 0.000 0.822 243 A HN 1.279 nan 8.150 nan 0.000 0.444 244 A N -0.435 122.391 122.820 0.009 0.000 1.902 244 A HA -0.166 4.153 4.320 -0.000 0.000 0.217 244 A C 1.936 179.526 177.584 0.010 0.000 1.181 244 A CA 1.673 53.715 52.037 0.008 0.000 0.623 244 A CB -0.521 18.483 19.000 0.007 0.000 0.818 244 A HN 0.649 nan 8.150 nan 0.000 0.443 245 E N -0.278 119.931 120.200 0.014 0.000 2.072 245 E HA -0.080 4.270 4.350 -0.000 0.000 0.191 245 E C 2.336 178.946 176.600 0.018 0.000 0.985 245 E CA 0.865 57.276 56.400 0.019 0.000 0.801 245 E CB -0.291 29.425 29.700 0.027 0.000 0.750 245 E HN 0.611 nan 8.360 nan 0.000 0.452 246 A N 0.963 123.793 122.820 0.017 0.000 1.908 246 A HA -0.242 4.078 4.320 -0.000 0.000 0.218 246 A C 2.273 179.861 177.584 0.008 0.000 1.181 246 A CA 1.888 53.934 52.037 0.014 0.000 0.627 246 A CB -0.731 18.277 19.000 0.015 0.000 0.818 246 A HN 0.232 nan 8.150 nan 0.000 0.445 247 S N -0.462 115.242 115.700 0.007 0.000 2.359 247 S HA -0.087 4.383 4.470 -0.000 0.000 0.224 247 S C 2.202 176.802 174.600 0.001 0.000 1.035 247 S CA 1.758 59.960 58.200 0.003 0.000 1.018 247 S CB -0.528 62.674 63.200 0.003 0.000 0.876 247 S HN 0.858 nan 8.310 nan 0.000 0.448 248 A N 1.410 124.231 122.820 0.002 0.000 1.877 248 A HA 0.171 4.491 4.320 -0.000 0.000 0.216 248 A C 2.495 180.075 177.584 -0.006 0.000 1.186 248 A CA 1.975 54.012 52.037 -0.001 0.000 0.620 248 A CB -1.467 17.534 19.000 0.003 0.000 0.822 248 A HN 0.787 nan 8.150 nan 0.000 0.443 249 A N -0.180 122.637 122.820 -0.005 0.000 1.902 249 A HA 0.141 4.460 4.320 -0.000 0.000 0.217 249 A C 2.480 180.052 177.584 -0.019 0.000 1.181 249 A CA 2.137 54.164 52.037 -0.015 0.000 0.623 249 A CB -0.993 18.000 19.000 -0.011 0.000 0.818 249 A HN 1.114 nan 8.150 nan 0.000 0.443 250 A N -0.341 122.472 122.820 -0.011 0.000 2.015 250 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 250 A C 1.760 179.337 177.584 -0.012 0.000 1.163 250 A CA 1.423 53.453 52.037 -0.011 0.000 0.646 250 A CB -0.441 18.556 19.000 -0.005 0.000 0.806 250 A HN 0.578 nan 8.150 nan 0.000 0.448 251 N N -0.862 117.832 118.700 -0.011 0.000 2.336 251 N HA 0.120 4.860 4.740 -0.000 0.000 0.189 251 N C 0.965 176.466 175.510 -0.015 0.000 1.113 251 N CA 0.810 53.853 53.050 -0.011 0.000 0.858 251 N CB 0.404 38.886 38.487 -0.008 0.000 0.970 251 N HN 0.579 nan 8.380 nan 0.000 0.471 252 G N 1.685 110.473 108.800 -0.020 0.000 2.160 252 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.251 252 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.251 252 G C 0.003 174.890 174.900 -0.022 0.000 1.008 252 G CA -0.006 45.079 45.100 -0.025 0.000 0.724 252 G HN 0.313 nan 8.290 nan 0.000 0.514 253 R N 0.574 121.064 120.500 -0.017 0.000 2.349 253 R HA 0.534 4.874 4.340 -0.000 0.000 0.299 253 R C 1.021 177.314 176.300 -0.012 0.000 1.027 253 R CA 0.170 56.263 56.100 -0.012 0.000 0.958 253 R CB 1.126 31.422 30.300 -0.007 0.000 1.047 253 R HN 0.474 nan 8.270 nan 0.000 0.468 254 S N 3.109 118.803 115.700 -0.010 0.000 2.572 254 S HA 0.258 4.728 4.470 -0.000 0.000 0.279 254 S C 0.253 174.856 174.600 0.004 0.000 1.341 254 S CA -0.563 57.634 58.200 -0.006 0.000 1.043 254 S CB 0.563 63.760 63.200 -0.005 0.000 0.887 254 S HN 0.386 nan 8.310 nan 0.000 0.516 255 L N 1.331 122.563 121.223 0.015 0.000 2.304 255 L HA 0.569 4.908 4.340 -0.000 0.000 0.268 255 L C -2.517 174.372 176.870 0.031 0.000 1.010 255 L CA -3.147 51.708 54.840 0.026 0.000 0.813 255 L CB 1.293 43.378 42.059 0.043 0.000 1.315 255 L HN 0.398 nan 8.230 nan 0.000 0.445 256 P HA 0.052 nan 4.420 nan 0.000 0.264 256 P C -0.826 176.499 177.300 0.040 0.000 1.193 256 P CA -0.039 63.077 63.100 0.026 0.000 0.763 256 P CB 0.610 32.320 31.700 0.018 0.000 0.810 257 A N 3.263 126.107 122.820 0.040 0.000 2.351 257 A HA 0.365 4.685 4.320 -0.000 0.000 0.257 257 A C 0.957 178.550 177.584 0.015 0.000 1.087 257 A CA -0.091 51.976 52.037 0.050 0.000 0.798 257 A CB 0.086 19.116 19.000 0.050 0.000 1.033 257 A HN 0.501 nan 8.150 nan 0.000 0.488 258 V N -1.315 118.591 119.914 -0.014 0.000 3.346 258 V HA 0.588 4.708 4.120 -0.000 0.000 0.309 258 V C 0.882 176.940 176.094 -0.060 0.000 1.457 258 V CA 0.536 62.807 62.300 -0.047 0.000 1.069 258 V CB -0.485 31.292 31.823 -0.078 0.000 0.944 258 V HN 2.430 nan 8.190 nan 0.000 0.449 259 G N 1.302 110.077 108.800 -0.042 0.000 2.132 259 G HA2 -0.208 3.751 3.960 -0.000 0.000 0.228 259 G HA3 -0.208 3.751 3.960 -0.000 0.000 0.228 259 G C -0.094 174.774 174.900 -0.054 0.000 1.000 259 G CA 0.149 45.229 45.100 -0.034 0.000 0.693 259 G HN 0.614 nan 8.290 nan 0.000 0.515 260 I N 0.782 121.291 120.570 -0.101 0.000 2.692 260 I HA 0.193 4.363 4.170 -0.000 0.000 0.284 260 I C 0.356 176.473 176.117 -0.001 0.000 1.159 260 I CA -0.149 61.075 61.300 -0.128 0.000 1.423 260 I CB 0.686 38.433 38.000 -0.422 0.000 1.380 260 I HN 0.050 nan 8.210 nan 0.000 0.580 261 D N 5.111 125.517 120.400 0.011 0.000 2.359 261 D HA 0.495 5.135 4.640 -0.000 0.000 0.230 261 D C 0.209 176.556 176.300 0.078 0.000 1.118 261 D CA 0.706 54.730 54.000 0.040 0.000 0.844 261 D CB 0.708 41.523 40.800 0.024 0.000 1.059 261 D HN 0.789 nan 8.370 nan 0.000 0.493 262 G N 1.740 110.593 108.800 0.089 0.000 2.685 262 G HA2 -0.157 3.802 3.960 -0.000 0.000 0.387 262 G HA3 -0.157 3.802 3.960 -0.000 0.000 0.387 262 G C -0.558 174.406 174.900 0.106 0.000 1.324 262 G CA -0.464 44.689 45.100 0.089 0.000 0.878 262 G HN 0.518 nan 8.290 nan 0.000 0.527 263 V N 1.095 121.014 119.914 0.009 0.000 2.655 263 V HA 0.490 4.610 4.120 -0.000 0.000 0.300 263 V C 0.477 176.519 176.094 -0.088 0.000 1.044 263 V CA 1.195 63.390 62.300 -0.175 0.000 1.095 263 V CB 0.003 31.559 31.823 -0.445 0.000 0.952 263 V HN 1.323 nan 8.190 nan 0.000 0.485 264 Y N 2.034 122.212 120.300 -0.203 0.000 2.576 264 Y HA 0.853 5.403 4.550 0.000 0.000 0.346 264 Y C -0.143 175.704 175.900 -0.089 0.000 1.018 264 Y CA -1.618 56.433 58.100 -0.081 0.000 1.050 264 Y CB 1.512 39.967 38.460 -0.008 0.000 1.280 264 Y HN 0.651 nan 8.280 nan 0.000 0.474 265 A N 1.917 124.870 122.820 0.221 0.000 2.302 265 A HA 0.718 5.038 4.320 -0.000 0.000 0.295 265 A C -0.241 177.463 177.584 0.201 0.000 1.235 265 A CA -0.137 51.993 52.037 0.156 0.000 0.876 265 A CB -0.709 18.425 19.000 0.222 0.000 1.133 265 A HN 1.253 nan 8.150 nan 0.000 0.533 266 A N 2.603 125.483 122.820 0.100 0.000 2.253 266 A HA 0.551 4.871 4.320 -0.000 0.000 0.316 266 A C -0.137 177.494 177.584 0.079 0.000 1.327 266 A CA -0.341 51.775 52.037 0.132 0.000 0.917 266 A CB -0.140 18.902 19.000 0.071 0.000 1.162 266 A HN 0.852 nan 8.150 nan 0.000 0.535 267 C N 2.624 121.974 119.300 0.083 0.000 2.391 267 C HA 0.651 5.111 4.460 -0.000 0.000 0.339 267 C C 0.457 175.473 174.990 0.043 0.000 1.205 267 C CA -0.649 58.403 59.018 0.058 0.000 1.937 267 C CB 1.171 28.946 27.740 0.059 0.000 2.341 267 C HN 0.974 nan 8.230 nan 0.000 0.516 268 D N 1.272 121.692 120.400 0.033 0.000 2.447 268 D HA 0.349 4.989 4.640 -0.000 0.000 0.265 268 D C 0.935 177.249 176.300 0.023 0.000 1.250 268 D CA -0.316 53.699 54.000 0.025 0.000 1.046 268 D CB 0.418 41.230 40.800 0.020 0.000 1.095 268 D HN 0.511 nan 8.370 nan 0.000 0.555 269 A N -0.589 122.243 122.820 0.018 0.000 2.121 269 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 269 A C 1.275 178.868 177.584 0.016 0.000 1.154 269 A CA 1.137 53.183 52.037 0.016 0.000 0.679 269 A CB -0.477 18.531 19.000 0.013 0.000 0.795 269 A HN 0.545 nan 8.150 nan 0.000 0.458 270 D N -1.317 119.092 120.400 0.016 0.000 2.339 270 D HA 0.233 4.873 4.640 -0.000 0.000 0.217 270 D C 1.303 177.614 176.300 0.019 0.000 1.050 270 D CA 0.954 54.964 54.000 0.016 0.000 0.856 270 D CB 0.258 41.067 40.800 0.014 0.000 0.922 270 D HN 0.560 nan 8.370 nan 0.000 0.518 271 G N 1.904 110.718 108.800 0.023 0.000 2.159 271 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.256 271 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.256 271 G C 0.275 175.194 174.900 0.031 0.000 0.977 271 G CA -0.345 44.771 45.100 0.027 0.000 0.652 271 G HN 0.273 nan 8.290 nan 0.000 0.531 272 R N -0.190 120.326 120.500 0.028 0.000 2.438 272 R HA 0.443 4.783 4.340 -0.000 0.000 0.287 272 R C 0.318 176.638 176.300 0.033 0.000 1.077 272 R CA -0.432 55.685 56.100 0.028 0.000 1.034 272 R CB 1.393 31.705 30.300 0.021 0.000 0.993 272 R HN 0.074 nan 8.270 nan 0.000 0.459 273 V N 5.636 125.572 119.914 0.038 0.000 2.389 273 V HA 0.001 4.121 4.120 -0.000 0.000 0.264 273 V C 1.460 177.568 176.094 0.024 0.000 1.049 273 V CA -0.008 62.317 62.300 0.042 0.000 0.932 273 V CB 0.697 32.557 31.823 0.062 0.000 1.011 273 V HN 0.733 nan 8.190 nan 0.000 0.475 274 I N 3.367 123.947 120.570 0.017 0.000 2.277 274 I HA 0.195 4.365 4.170 -0.000 0.000 0.243 274 I C 1.088 177.196 176.117 -0.016 0.000 1.094 274 I CA 1.220 62.522 61.300 0.003 0.000 1.393 274 I CB -0.416 37.587 38.000 0.005 0.000 1.078 274 I HN 0.694 nan 8.210 nan 0.000 0.417 275 A N 0.404 123.205 122.820 -0.032 0.000 2.606 275 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 275 A C -1.124 176.386 177.584 -0.124 0.000 1.082 275 A CA -0.526 51.467 52.037 -0.073 0.000 0.685 275 A CB 1.216 20.165 19.000 -0.084 0.000 1.284 275 A HN 0.076 nan 8.150 nan 0.000 0.408 276 L N 1.544 122.661 121.223 -0.177 0.000 2.289 276 L HA 0.638 4.978 4.340 -0.000 0.000 0.285 276 L C -0.653 175.990 176.870 -0.378 0.000 1.049 276 L CA -0.303 54.355 54.840 -0.303 0.000 0.804 276 L CB 1.019 42.878 42.059 -0.333 0.000 1.195 276 L HN 0.600 nan 8.230 nan 0.000 0.428 277 L N 3.126 123.978 121.223 -0.618 0.000 2.327 277 L HA 0.670 5.010 4.340 -0.000 0.000 0.258 277 L C -0.466 175.989 176.870 -0.691 0.000 1.024 277 L CA -0.885 53.556 54.840 -0.666 0.000 0.825 277 L CB 2.577 44.152 42.059 -0.807 0.000 1.386 277 L HN 0.545 nan 8.230 nan 0.000 0.417 278 R N 0.121 120.410 120.500 -0.352 0.000 2.686 278 R HA 0.356 4.695 4.340 -0.000 0.000 0.283 278 R C -1.683 174.644 176.300 0.046 0.000 0.978 278 R CA -0.877 55.158 56.100 -0.108 0.000 0.897 278 R CB 2.124 32.379 30.300 -0.075 0.000 1.192 278 R HN 0.507 nan 8.270 nan 0.000 0.457 279 D N 2.649 123.168 120.400 0.197 0.000 2.295 279 D HA 0.131 4.771 4.640 -0.000 0.000 0.248 279 D C -0.593 175.748 176.300 0.068 0.000 1.154 279 D CA 0.313 54.402 54.000 0.149 0.000 0.857 279 D CB 1.202 42.093 40.800 0.152 0.000 1.117 279 D HN 0.296 nan 8.370 nan 0.000 0.468 280 E N 1.929 122.154 120.200 0.042 0.000 2.255 280 E HA 0.458 4.808 4.350 -0.000 0.000 0.245 280 E C 0.901 177.513 176.600 0.019 0.000 0.909 280 E CA -0.804 55.610 56.400 0.023 0.000 0.747 280 E CB 1.345 31.051 29.700 0.010 0.000 1.215 280 E HN 0.605 nan 8.360 nan 0.000 0.424 281 G N 3.344 112.155 108.800 0.018 0.000 2.565 281 G HA2 -0.424 3.536 3.960 -0.000 0.000 0.295 281 G HA3 -0.424 3.536 3.960 -0.000 0.000 0.295 281 G C 0.985 175.894 174.900 0.015 0.000 1.165 281 G CA 0.581 45.689 45.100 0.013 0.000 0.977 281 G HN 0.664 nan 8.290 nan 0.000 0.546 282 S N 0.585 116.292 115.700 0.013 0.000 2.548 282 S HA 0.441 4.911 4.470 -0.000 0.000 0.215 282 S C 1.001 175.611 174.600 0.018 0.000 0.976 282 S CA 0.989 59.197 58.200 0.013 0.000 0.908 282 S CB 0.218 63.423 63.200 0.008 0.000 0.781 282 S HN 0.765 nan 8.310 nan 0.000 0.519 283 R N 1.185 121.697 120.500 0.020 0.000 2.837 283 R HA 0.453 4.793 4.340 -0.000 0.000 0.271 283 R C -0.718 175.600 176.300 0.030 0.000 0.993 283 R CA -0.348 55.766 56.100 0.023 0.000 0.931 283 R CB 1.612 31.919 30.300 0.012 0.000 1.206 283 R HN 0.405 nan 8.270 nan 0.000 0.474 284 T N -0.900 113.673 114.554 0.033 0.000 2.904 284 T HA 0.418 4.768 4.350 -0.000 0.000 0.290 284 T C 0.177 174.869 174.700 -0.013 0.000 1.018 284 T CA -0.686 61.428 62.100 0.025 0.000 1.075 284 T CB 1.545 70.430 68.868 0.028 0.000 0.986 284 T HN 0.439 nan 8.240 nan 0.000 0.523 285 R N 0.736 121.212 120.500 -0.040 0.000 2.562 285 R HA 0.514 4.854 4.340 -0.000 0.000 0.298 285 R C -0.537 175.703 176.300 -0.100 0.000 0.961 285 R CA -0.499 55.567 56.100 -0.056 0.000 0.881 285 R CB 1.767 32.039 30.300 -0.046 0.000 1.159 285 R HN 0.763 nan 8.270 nan 0.000 0.450 286 S N 2.044 117.689 115.700 -0.092 0.000 2.513 286 S HA 0.186 4.656 4.470 -0.000 0.000 0.276 286 S C 0.858 175.387 174.600 -0.117 0.000 1.254 286 S CA -0.712 57.417 58.200 -0.117 0.000 1.053 286 S CB 1.318 64.465 63.200 -0.088 0.000 0.958 286 S HN 0.454 nan 8.310 nan 0.000 0.491 287 V N 4.080 123.901 119.914 -0.155 0.000 2.436 287 V HA 0.422 4.542 4.120 -0.000 0.000 0.240 287 V C 0.878 176.905 176.094 -0.113 0.000 1.040 287 V CA 1.263 63.478 62.300 -0.142 0.000 1.052 287 V CB -0.364 31.341 31.823 -0.197 0.000 0.707 287 V HN 0.956 nan 8.190 nan 0.000 0.469 288 A N -0.713 122.036 122.820 -0.120 0.000 2.540 288 A HA 0.659 4.979 4.320 -0.000 0.000 0.297 288 A C -1.318 176.220 177.584 -0.078 0.000 1.056 288 A CA -0.333 51.654 52.037 -0.084 0.000 0.700 288 A CB 1.733 20.690 19.000 -0.072 0.000 1.280 288 A HN -0.041 nan 8.150 nan 0.000 0.398 289 V N 4.018 123.898 119.914 -0.056 0.000 2.364 289 V HA 0.228 4.348 4.120 -0.000 0.000 0.272 289 V C 0.892 176.967 176.094 -0.031 0.000 1.036 289 V CA -0.014 62.259 62.300 -0.044 0.000 0.880 289 V CB 0.821 32.622 31.823 -0.036 0.000 0.991 289 V HN 0.854 nan 8.190 nan 0.000 0.460 290 L N 4.269 125.477 121.223 -0.025 0.000 2.354 290 L HA 0.298 4.637 4.340 -0.000 0.000 0.212 290 L C 1.041 177.906 176.870 -0.008 0.000 1.091 290 L CA 0.596 55.428 54.840 -0.013 0.000 0.828 290 L CB -0.003 42.054 42.059 -0.003 0.000 0.973 290 L HN 0.505 nan 8.230 nan 0.000 0.461 291 R N 0.663 121.158 120.500 -0.008 0.000 2.564 291 R HA 0.320 4.660 4.340 -0.000 0.000 0.282 291 R C -2.481 173.815 176.300 -0.007 0.000 1.573 291 R CA -1.646 54.452 56.100 -0.004 0.000 1.588 291 R CB 0.736 31.037 30.300 0.001 0.000 1.154 291 R HN -0.061 nan 8.270 nan 0.000 0.606 292 P HA -0.017 nan 4.420 nan 0.000 0.268 292 P C 0.699 177.995 177.300 -0.006 0.000 1.208 292 P CA 0.154 63.248 63.100 -0.009 0.000 0.777 292 P CB 0.857 32.551 31.700 -0.010 0.000 0.875 293 A N 2.122 124.939 122.820 -0.006 0.000 1.903 293 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 293 A C 1.128 178.710 177.584 -0.002 0.000 1.191 293 A CA 1.887 53.922 52.037 -0.004 0.000 0.638 293 A CB -1.405 17.592 19.000 -0.004 0.000 0.823 293 A HN 0.602 nan 8.150 nan 0.000 0.451 294 T N 0.000 114.552 114.554 -0.003 0.000 3.816 294 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 294 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 294 T CB 0.000 68.867 68.868 -0.003 0.000 0.612 294 T HN 0.000 nan 8.240 nan 0.000 0.658