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 3lyq_1_B DATA FIRST_RESID 2 DATA SEQUENCE LGTSFNNFGI SLSHKRYFSG KVDEIIRCTM GKRIVKISST KINTSILSSV DATA SEQUENCE SEQIGENITD WKNDEKKVYV SRVVNQCIDK FCAEHSRKIG DNLRKQIFKQ DATA SEQUENCE VEKDYRISLD INAAQSSINH LVSGSSYFKK KMDELCEGMN RSVKNDTTSN DATA SEQUENCE VANLISDQFF EKNVQYIDLK KLRGNMSDYI TNLESP 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.866 176.870 -0.006 0.000 1.165 2 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 2 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 3 G N 0.873 109.662 108.800 -0.019 0.000 2.337 3 G HA2 -0.039 3.921 3.960 -0.001 0.000 0.134 3 G HA3 -0.039 3.921 3.960 -0.001 0.000 0.134 3 G C -0.234 174.644 174.900 -0.038 0.000 1.052 3 G CA -0.064 45.019 45.100 -0.028 0.000 0.737 3 G HN 0.487 nan 8.290 nan 0.000 0.485 4 T N 0.315 114.836 114.554 -0.055 0.000 2.918 4 T HA 0.736 5.085 4.350 -0.001 0.000 0.283 4 T C 0.178 174.759 174.700 -0.198 0.000 1.001 4 T CA 0.105 62.162 62.100 -0.072 0.000 1.041 4 T CB 1.959 70.818 68.868 -0.014 0.000 1.028 4 T HN 0.498 nan 8.240 nan 0.000 0.511 5 S N 0.933 116.510 115.700 -0.205 0.000 2.540 5 S HA 0.833 5.303 4.470 -0.001 0.000 0.275 5 S C -1.708 172.749 174.600 -0.240 0.000 1.123 5 S CA -0.860 57.157 58.200 -0.304 0.000 0.907 5 S CB 0.485 63.610 63.200 -0.125 0.000 1.081 5 S HN 0.651 nan 8.310 nan 0.000 0.476 6 F N 0.654 120.654 119.950 0.083 0.000 2.708 6 F HA 0.491 5.017 4.527 -0.001 0.000 0.309 6 F C -0.021 175.863 175.800 0.140 0.000 1.120 6 F CA -1.276 56.775 58.000 0.086 0.000 0.978 6 F CB 0.391 39.436 39.000 0.075 0.000 1.283 6 F HN 0.583 nan 8.300 nan 0.000 0.439 7 N N 1.455 120.370 118.700 0.357 0.000 2.696 7 N HA -0.347 4.392 4.740 -0.001 0.000 0.249 7 N C 0.114 175.642 175.510 0.029 0.000 1.090 7 N CA 1.239 54.448 53.050 0.265 0.000 0.716 7 N CB -1.104 37.646 38.487 0.439 0.000 1.020 7 N HN 1.000 nan 8.380 nan 0.000 0.548 8 N N -1.784 116.868 118.700 -0.080 0.000 2.776 8 N HA -0.211 4.529 4.740 -0.001 0.000 0.249 8 N C -1.408 173.780 175.510 -0.537 0.000 1.111 8 N CA 0.515 53.392 53.050 -0.289 0.000 0.711 8 N CB -0.973 37.314 38.487 -0.334 0.000 1.065 8 N HN 0.343 nan 8.380 nan 0.000 0.556 9 F N 0.145 120.046 119.950 -0.081 0.000 2.539 9 F HA 0.502 5.029 4.527 -0.000 0.000 0.318 9 F C 0.931 176.560 175.800 -0.286 0.000 1.135 9 F CA -0.394 57.523 58.000 -0.139 0.000 0.915 9 F CB 1.856 40.803 39.000 -0.088 0.000 1.176 9 F HN -0.010 nan 8.300 nan 0.000 0.440 10 G N 2.968 111.740 108.800 -0.047 0.000 2.356 10 G HA2 0.561 4.521 3.960 -0.001 0.000 0.298 10 G HA3 0.561 4.521 3.960 -0.001 0.000 0.298 10 G C -1.313 173.508 174.900 -0.131 0.000 1.145 10 G CA -0.480 44.541 45.100 -0.130 0.000 0.850 10 G HN 0.679 nan 8.290 nan 0.000 0.487 11 I N 1.303 121.753 120.570 -0.201 0.000 2.465 11 I HA 0.787 4.956 4.170 -0.001 0.000 0.291 11 I C -0.146 175.919 176.117 -0.086 0.000 1.014 11 I CA -0.556 60.662 61.300 -0.136 0.000 1.093 11 I CB 2.309 40.219 38.000 -0.149 0.000 1.267 11 I HN 0.507 nan 8.210 nan 0.000 0.431 12 S N 6.023 121.688 115.700 -0.060 0.000 2.632 12 S HA 0.714 5.184 4.470 -0.001 0.000 0.289 12 S C -1.005 173.561 174.600 -0.056 0.000 1.115 12 S CA -0.924 57.247 58.200 -0.049 0.000 0.889 12 S CB 1.551 64.727 63.200 -0.040 0.000 1.116 12 S HN 0.841 nan 8.310 nan 0.000 0.486 13 L N 2.818 124.004 121.223 -0.062 0.000 2.257 13 L HA 0.626 4.965 4.340 -0.001 0.000 0.290 13 L C 0.272 177.051 176.870 -0.151 0.000 1.044 13 L CA 0.261 55.033 54.840 -0.113 0.000 0.810 13 L CB 1.281 43.279 42.059 -0.101 0.000 1.193 13 L HN 1.060 nan 8.230 nan 0.000 0.425 14 S N 2.048 117.622 115.700 -0.209 0.000 2.823 14 S HA 0.694 5.163 4.470 -0.001 0.000 0.316 14 S C -0.902 173.439 174.600 -0.432 0.000 1.116 14 S CA -0.761 57.316 58.200 -0.204 0.000 0.911 14 S CB 1.555 64.713 63.200 -0.070 0.000 1.276 14 S HN 0.611 nan 8.310 nan 0.000 0.565 15 H N -0.634 118.408 119.070 -0.045 0.000 2.865 15 H HA 0.570 5.126 4.556 -0.001 0.000 0.362 15 H C -1.153 174.117 175.328 -0.098 0.000 1.114 15 H CA -0.539 55.477 56.048 -0.053 0.000 1.208 15 H CB 1.677 31.410 29.762 -0.047 0.000 1.727 15 H HN 0.632 nan 8.280 nan 0.000 0.534 16 K N 2.851 123.246 120.400 -0.008 0.000 2.281 16 K HA 0.424 4.743 4.320 -0.001 0.000 0.272 16 K C -0.723 175.715 176.600 -0.271 0.000 1.048 16 K CA -0.650 55.526 56.287 -0.185 0.000 0.898 16 K CB 0.539 32.927 32.500 -0.186 0.000 1.128 16 K HN 0.569 nan 8.250 nan 0.000 0.460 17 R N 3.513 123.804 120.500 -0.348 0.000 2.295 17 R HA 0.250 4.590 4.340 -0.001 0.000 0.324 17 R C -1.024 175.010 176.300 -0.443 0.000 0.968 17 R CA -0.681 55.262 56.100 -0.263 0.000 0.837 17 R CB 0.937 31.128 30.300 -0.180 0.000 1.133 17 R HN 0.458 nan 8.270 nan 0.000 0.450 18 Y N 1.247 121.479 120.300 -0.114 0.000 2.352 18 Y HA 0.176 4.726 4.550 0.000 0.000 0.326 18 Y C 1.070 176.916 175.900 -0.091 0.000 1.166 18 Y CA -0.622 57.407 58.100 -0.117 0.000 1.182 18 Y CB 0.675 39.123 38.460 -0.020 0.000 1.216 18 Y HN 0.487 nan 8.280 nan 0.000 0.474 19 F N 0.053 120.093 119.950 0.149 0.000 2.202 19 F HA -0.254 4.272 4.527 -0.002 0.000 0.301 19 F C 2.524 178.374 175.800 0.083 0.000 1.082 19 F CA 1.689 59.740 58.000 0.085 0.000 1.313 19 F CB -0.716 38.321 39.000 0.062 0.000 1.024 19 F HN 0.567 nan 8.300 nan 0.000 0.495 20 S N -0.524 115.344 115.700 0.280 0.000 2.469 20 S HA 0.075 4.544 4.470 -0.001 0.000 0.238 20 S C 1.983 176.658 174.600 0.124 0.000 0.998 20 S CA 1.028 59.323 58.200 0.159 0.000 0.957 20 S CB -0.508 62.751 63.200 0.098 0.000 0.764 20 S HN 0.663 nan 8.310 nan 0.000 0.514 21 G N 0.795 109.681 108.800 0.143 0.000 2.218 21 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.216 21 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.216 21 G C -0.031 174.928 174.900 0.098 0.000 0.994 21 G CA 0.067 45.226 45.100 0.098 0.000 0.637 21 G HN 0.841 nan 8.290 nan 0.000 0.505 22 K N 0.850 121.328 120.400 0.130 0.000 2.298 22 K HA 0.560 4.880 4.320 -0.001 0.000 0.280 22 K C -0.378 176.370 176.600 0.247 0.000 1.032 22 K CA -0.312 56.053 56.287 0.130 0.000 0.958 22 K CB 1.060 33.572 32.500 0.020 0.000 0.978 22 K HN 0.110 nan 8.250 nan 0.000 0.472 23 V N 4.343 124.360 119.914 0.172 0.000 2.407 23 V HA 0.174 4.293 4.120 -0.001 0.000 0.291 23 V C -1.015 175.188 176.094 0.181 0.000 1.018 23 V CA -0.989 61.414 62.300 0.172 0.000 0.842 23 V CB 1.509 33.392 31.823 0.101 0.000 0.996 23 V HN 0.831 nan 8.190 nan 0.000 0.426 24 D N 3.557 124.082 120.400 0.208 0.000 2.232 24 D HA 0.293 4.933 4.640 -0.001 0.000 0.242 24 D C 0.203 176.553 176.300 0.084 0.000 1.093 24 D CA -0.240 53.849 54.000 0.147 0.000 0.845 24 D CB 1.581 42.488 40.800 0.179 0.000 1.124 24 D HN 0.543 nan 8.370 nan 0.000 0.467 25 E N 1.716 121.939 120.200 0.039 0.000 2.344 25 E HA 0.139 4.488 4.350 -0.001 0.000 0.270 25 E C -0.048 176.496 176.600 -0.093 0.000 1.021 25 E CA -0.175 56.171 56.400 -0.090 0.000 0.887 25 E CB 1.062 30.719 29.700 -0.072 0.000 0.997 25 E HN 0.253 nan 8.360 nan 0.000 0.429 26 I N 4.164 124.640 120.570 -0.157 0.000 2.404 26 I HA 0.281 4.451 4.170 -0.001 0.000 0.293 26 I C 0.131 176.184 176.117 -0.107 0.000 0.992 26 I CA -0.846 60.394 61.300 -0.101 0.000 1.149 26 I CB 1.267 39.215 38.000 -0.088 0.000 1.315 26 I HN 0.436 nan 8.210 nan 0.000 0.446 27 I N 6.071 126.601 120.570 -0.066 0.000 2.337 27 I HA 0.255 4.424 4.170 -0.001 0.000 0.291 27 I C 0.702 176.792 176.117 -0.046 0.000 1.046 27 I CA -0.178 61.090 61.300 -0.053 0.000 1.324 27 I CB 0.361 38.344 38.000 -0.029 0.000 1.409 27 I HN 0.433 nan 8.210 nan 0.000 0.494 28 R N 6.278 126.748 120.500 -0.050 0.000 2.294 28 R HA 0.563 4.903 4.340 -0.001 0.000 0.319 28 R C -1.533 174.748 176.300 -0.032 0.000 0.984 28 R CA -0.404 55.673 56.100 -0.039 0.000 0.861 28 R CB 0.972 31.247 30.300 -0.043 0.000 1.104 28 R HN 0.641 nan 8.270 nan 0.000 0.451 29 C N 3.519 122.807 119.300 -0.020 0.000 2.301 29 C HA 0.441 4.901 4.460 -0.001 0.000 0.323 29 C C -0.443 174.577 174.990 0.049 0.000 1.265 29 C CA -0.535 58.478 59.018 -0.008 0.000 1.503 29 C CB 1.172 28.882 27.740 -0.050 0.000 2.195 29 C HN 0.738 nan 8.230 nan 0.000 0.477 30 T N 4.314 118.915 114.554 0.079 0.000 2.786 30 T HA 0.385 4.735 4.350 -0.001 0.000 0.283 30 T C -0.228 174.565 174.700 0.156 0.000 0.992 30 T CA -0.279 61.874 62.100 0.090 0.000 0.954 30 T CB 1.266 70.147 68.868 0.022 0.000 0.934 30 T HN 0.689 nan 8.240 nan 0.000 0.440 31 M N 3.095 122.791 119.600 0.160 0.000 2.200 31 M HA 0.437 4.916 4.480 -0.001 0.000 0.355 31 M C 0.927 177.172 176.300 -0.091 0.000 1.283 31 M CA -0.094 55.215 55.300 0.015 0.000 1.124 31 M CB 0.240 32.870 32.600 0.051 0.000 1.625 31 M HN 0.826 nan 8.290 nan 0.000 0.463 32 G N 3.746 112.428 108.800 -0.197 0.000 2.716 32 G HA2 0.220 4.179 3.960 -0.001 0.000 0.251 32 G HA3 0.220 4.179 3.960 -0.001 0.000 0.251 32 G C -0.748 174.087 174.900 -0.108 0.000 1.224 32 G CA -0.637 44.379 45.100 -0.141 0.000 0.891 32 G HN 0.624 nan 8.290 nan 0.000 0.561 33 K N -0.551 119.801 120.400 -0.079 0.000 2.098 33 K HA 0.621 4.941 4.320 -0.001 0.000 0.257 33 K C 0.271 176.833 176.600 -0.064 0.000 0.999 33 K CA -0.495 55.757 56.287 -0.059 0.000 0.924 33 K CB 1.361 33.836 32.500 -0.043 0.000 1.028 33 K HN 0.598 nan 8.250 nan 0.000 0.466 34 R N 1.224 121.693 120.500 -0.052 0.000 2.522 34 R HA 0.455 4.795 4.340 -0.001 0.000 0.273 34 R C -1.694 174.584 176.300 -0.038 0.000 1.133 34 R CA -0.552 55.518 56.100 -0.051 0.000 0.969 34 R CB 0.772 31.034 30.300 -0.063 0.000 1.235 34 R HN 0.547 nan 8.270 nan 0.000 0.433 35 I N 4.620 125.170 120.570 -0.033 0.000 2.499 35 I HA 0.367 4.537 4.170 -0.001 0.000 0.288 35 I C -0.678 175.423 176.117 -0.027 0.000 1.048 35 I CA -0.744 60.541 61.300 -0.024 0.000 1.062 35 I CB 2.051 40.042 38.000 -0.014 0.000 1.238 35 I HN 0.428 nan 8.210 nan 0.000 0.426 36 V N 5.088 124.984 119.914 -0.030 0.000 2.735 36 V HA 0.708 4.828 4.120 -0.001 0.000 0.310 36 V C -1.045 175.037 176.094 -0.020 0.000 1.061 36 V CA -0.537 61.741 62.300 -0.036 0.000 0.913 36 V CB 2.032 33.814 31.823 -0.068 0.000 1.005 36 V HN 0.681 nan 8.190 nan 0.000 0.428 37 K N 6.273 126.670 120.400 -0.006 0.000 2.292 37 K HA 0.671 4.991 4.320 -0.001 0.000 0.257 37 K C -1.249 175.379 176.600 0.046 0.000 0.940 37 K CA -0.574 55.728 56.287 0.025 0.000 0.811 37 K CB 2.487 35.009 32.500 0.037 0.000 1.120 37 K HN 0.708 nan 8.250 nan 0.000 0.428 38 I N 1.548 122.161 120.570 0.073 0.000 2.406 38 I HA 0.107 4.277 4.170 -0.001 0.000 0.290 38 I C 0.160 176.399 176.117 0.203 0.000 0.999 38 I CA -0.722 60.658 61.300 0.134 0.000 1.124 38 I CB 1.989 40.050 38.000 0.101 0.000 1.289 38 I HN 0.532 nan 8.210 nan 0.000 0.441 39 S N 3.866 119.746 115.700 0.300 0.000 2.448 39 S HA 0.138 4.608 4.470 -0.001 0.000 0.279 39 S C 1.179 175.887 174.600 0.180 0.000 1.195 39 S CA -0.425 57.887 58.200 0.186 0.000 1.051 39 S CB 0.969 64.236 63.200 0.113 0.000 0.948 39 S HN 0.672 nan 8.310 nan 0.000 0.493 40 S N 4.182 119.963 115.700 0.136 0.000 2.374 40 S HA -0.132 4.337 4.470 -0.001 0.000 0.227 40 S C 1.919 176.583 174.600 0.107 0.000 1.037 40 S CA 2.221 60.499 58.200 0.130 0.000 1.024 40 S CB -0.648 62.615 63.200 0.104 0.000 0.861 40 S HN 0.900 nan 8.310 nan 0.000 0.456 41 T N 1.941 116.534 114.554 0.064 0.000 2.708 41 T HA -0.073 4.276 4.350 -0.001 0.000 0.266 41 T C 1.829 176.527 174.700 -0.003 0.000 1.037 41 T CA 1.248 63.367 62.100 0.032 0.000 1.146 41 T CB -0.209 68.664 68.868 0.008 0.000 0.865 41 T HN 0.397 nan 8.240 nan 0.000 0.435 42 K N 0.285 120.646 120.400 -0.065 0.000 2.026 42 K HA -0.032 4.288 4.320 -0.001 0.000 0.208 42 K C 2.185 178.718 176.600 -0.112 0.000 1.048 42 K CA 1.044 57.197 56.287 -0.224 0.000 0.929 42 K CB -0.294 31.829 32.500 -0.627 0.000 0.713 42 K HN 0.118 nan 8.250 nan 0.000 0.439 43 I N 2.151 122.766 120.570 0.075 0.000 2.315 43 I HA -0.208 3.961 4.170 -0.001 0.000 0.248 43 I C 1.321 177.501 176.117 0.104 0.000 1.117 43 I CA 1.391 62.808 61.300 0.195 0.000 1.404 43 I CB -0.534 37.663 38.000 0.329 0.000 1.071 43 I HN 0.145 nan 8.210 nan 0.000 0.419 44 N N -0.137 118.645 118.700 0.138 0.000 2.188 44 N HA -0.110 4.629 4.740 -0.001 0.000 0.184 44 N C 1.778 177.373 175.510 0.142 0.000 1.018 44 N CA 1.732 54.916 53.050 0.222 0.000 0.858 44 N CB -0.558 38.107 38.487 0.298 0.000 0.989 44 N HN 0.343 nan 8.380 nan 0.000 0.426 45 T N 0.008 114.600 114.554 0.062 0.000 2.746 45 T HA -0.117 4.233 4.350 -0.001 0.000 0.267 45 T C 2.032 176.717 174.700 -0.026 0.000 1.039 45 T CA 1.436 63.546 62.100 0.016 0.000 1.142 45 T CB -0.323 68.533 68.868 -0.020 0.000 0.866 45 T HN 0.251 nan 8.240 nan 0.000 0.444 46 S N 0.415 116.092 115.700 -0.039 0.000 2.402 46 S HA -0.025 4.444 4.470 -0.001 0.000 0.229 46 S C 2.019 176.550 174.600 -0.115 0.000 1.021 46 S CA 0.619 58.785 58.200 -0.058 0.000 0.974 46 S CB -0.511 62.682 63.200 -0.011 0.000 0.800 46 S HN 0.450 nan 8.310 nan 0.000 0.484 47 I N 1.159 121.634 120.570 -0.157 0.000 2.142 47 I HA -0.204 3.965 4.170 -0.001 0.000 0.240 47 I C 2.265 178.179 176.117 -0.338 0.000 1.078 47 I CA 1.302 62.406 61.300 -0.326 0.000 1.343 47 I CB -0.372 37.254 38.000 -0.623 0.000 1.046 47 I HN 0.302 nan 8.210 nan 0.000 0.405 48 L N -0.133 120.969 121.223 -0.201 0.000 2.012 48 L HA -0.231 4.108 4.340 -0.001 0.000 0.210 48 L C 2.692 179.442 176.870 -0.199 0.000 1.073 48 L CA 1.462 56.200 54.840 -0.170 0.000 0.748 48 L CB -0.726 41.340 42.059 0.012 0.000 0.891 48 L HN 0.197 nan 8.230 nan 0.000 0.431 49 S N -0.334 115.281 115.700 -0.141 0.000 2.365 49 S HA -0.214 4.256 4.470 -0.001 0.000 0.225 49 S C 2.124 176.623 174.600 -0.168 0.000 1.039 49 S CA 1.758 59.882 58.200 -0.127 0.000 1.033 49 S CB -0.434 62.711 63.200 -0.091 0.000 0.887 49 S HN 0.428 nan 8.310 nan 0.000 0.447 50 S N 1.314 116.892 115.700 -0.203 0.000 2.419 50 S HA -0.056 4.413 4.470 -0.001 0.000 0.233 50 S C 1.958 176.377 174.600 -0.303 0.000 1.016 50 S CA 0.958 59.022 58.200 -0.225 0.000 0.974 50 S CB -0.521 62.539 63.200 -0.233 0.000 0.786 50 S HN 0.346 nan 8.310 nan 0.000 0.492 51 V N 2.037 121.684 119.914 -0.446 0.000 2.295 51 V HA -0.180 3.939 4.120 -0.001 0.000 0.246 51 V C 2.469 178.355 176.094 -0.346 0.000 1.049 51 V CA 2.078 64.010 62.300 -0.613 0.000 1.024 51 V CB -1.028 30.174 31.823 -1.034 0.000 0.648 51 V HN 0.473 nan 8.190 nan 0.000 0.447 52 S N -0.762 114.790 115.700 -0.247 0.000 2.345 52 S HA -0.185 4.285 4.470 -0.001 0.000 0.220 52 S C 2.005 176.536 174.600 -0.115 0.000 1.031 52 S CA 1.201 59.315 58.200 -0.144 0.000 0.996 52 S CB -0.329 62.808 63.200 -0.105 0.000 0.882 52 S HN 0.537 nan 8.310 nan 0.000 0.445 53 E N 1.197 121.325 120.200 -0.121 0.000 2.031 53 E HA -0.125 4.225 4.350 -0.001 0.000 0.193 53 E C 2.222 178.774 176.600 -0.080 0.000 0.994 53 E CA 1.447 57.794 56.400 -0.089 0.000 0.800 53 E CB -0.193 29.453 29.700 -0.090 0.000 0.752 53 E HN 0.456 nan 8.360 nan 0.000 0.447 54 Q N -0.396 119.342 119.800 -0.104 0.000 2.084 54 Q HA 0.153 4.492 4.340 -0.001 0.000 0.194 54 Q C 2.289 178.256 176.000 -0.056 0.000 0.969 54 Q CA 0.793 56.551 55.803 -0.075 0.000 0.829 54 Q CB 0.079 28.763 28.738 -0.091 0.000 0.904 54 Q HN 0.226 nan 8.270 nan 0.000 0.464 55 I N -0.775 119.741 120.570 -0.089 0.000 2.761 55 I HA 0.028 4.197 4.170 -0.001 0.000 0.261 55 I C 1.277 177.375 176.117 -0.032 0.000 1.198 55 I CA 0.716 61.988 61.300 -0.047 0.000 1.482 55 I CB -0.211 37.749 38.000 -0.066 0.000 1.100 55 I HN 0.453 nan 8.210 nan 0.000 0.445 56 G N 1.587 110.351 108.800 -0.060 0.000 2.175 56 G HA2 -0.342 3.617 3.960 -0.001 0.000 0.265 56 G HA3 -0.342 3.617 3.960 -0.001 0.000 0.265 56 G C 0.233 175.125 174.900 -0.013 0.000 0.979 56 G CA 0.451 45.530 45.100 -0.034 0.000 0.663 56 G HN 0.522 nan 8.290 nan 0.000 0.533 57 E N 0.569 120.763 120.200 -0.010 0.000 2.313 57 E HA 0.405 4.754 4.350 -0.001 0.000 0.272 57 E C 0.862 177.481 176.600 0.031 0.000 1.038 57 E CA -0.383 56.042 56.400 0.042 0.000 0.863 57 E CB 0.335 30.108 29.700 0.122 0.000 1.060 57 E HN 0.539 nan 8.360 nan 0.000 0.402 58 N N 2.891 121.627 118.700 0.061 0.000 2.492 58 N HA -0.037 4.703 4.740 -0.001 0.000 0.260 58 N C 0.550 176.136 175.510 0.128 0.000 1.215 58 N CA -0.193 52.895 53.050 0.063 0.000 0.923 58 N CB 0.627 39.147 38.487 0.055 0.000 1.092 58 N HN 0.452 nan 8.380 nan 0.000 0.448 59 I N 1.447 122.084 120.570 0.112 0.000 2.194 59 I HA -0.287 3.882 4.170 -0.001 0.000 0.246 59 I C 2.113 178.377 176.117 0.245 0.000 1.093 59 I CA 1.532 62.953 61.300 0.201 0.000 1.355 59 I CB -0.804 37.275 38.000 0.132 0.000 1.046 59 I HN 0.768 nan 8.210 nan 0.000 0.413 60 T N -0.154 114.486 114.554 0.144 0.000 2.674 60 T HA -0.179 4.170 4.350 -0.001 0.000 0.265 60 T C 1.590 176.354 174.700 0.107 0.000 1.039 60 T CA 1.760 63.923 62.100 0.104 0.000 1.150 60 T CB -0.304 68.601 68.868 0.062 0.000 0.864 60 T HN 0.287 nan 8.240 nan 0.000 0.427 61 D N -0.344 120.128 120.400 0.120 0.000 2.144 61 D HA -0.050 4.589 4.640 -0.001 0.000 0.200 61 D C 1.515 177.904 176.300 0.148 0.000 0.978 61 D CA 0.519 54.584 54.000 0.108 0.000 0.833 61 D CB -0.290 40.570 40.800 0.100 0.000 0.961 61 D HN 0.488 nan 8.370 nan 0.000 0.470 62 W N 1.998 123.319 121.300 0.035 0.000 2.355 62 W HA -0.123 4.537 4.660 -0.001 0.000 0.309 62 W C 1.999 178.555 176.519 0.062 0.000 1.206 62 W CA 1.383 58.757 57.345 0.048 0.000 1.284 62 W CB -0.077 29.411 29.460 0.046 0.000 1.145 62 W HN -0.155 nan 8.180 nan 0.000 0.502 63 K N -0.195 120.218 120.400 0.022 0.000 2.097 63 K HA -0.191 4.128 4.320 -0.001 0.000 0.206 63 K C 1.680 178.160 176.600 -0.200 0.000 1.049 63 K CA 1.771 57.935 56.287 -0.205 0.000 0.933 63 K CB -0.432 32.058 32.500 -0.016 0.000 0.717 63 K HN 0.143 nan 8.250 nan 0.000 0.442 64 N N 0.805 119.449 118.700 -0.092 0.000 2.331 64 N HA -0.107 4.632 4.740 -0.001 0.000 0.180 64 N C 1.095 176.564 175.510 -0.069 0.000 1.019 64 N CA 0.975 53.987 53.050 -0.063 0.000 0.881 64 N CB -0.006 38.469 38.487 -0.019 0.000 0.972 64 N HN 0.107 nan 8.380 nan 0.000 0.435 65 D N 0.747 121.086 120.400 -0.101 0.000 2.088 65 D HA -0.138 4.501 4.640 -0.001 0.000 0.191 65 D C 1.744 177.967 176.300 -0.128 0.000 0.992 65 D CA 1.028 54.969 54.000 -0.099 0.000 0.831 65 D CB -0.196 40.541 40.800 -0.105 0.000 0.973 65 D HN 0.181 nan 8.370 nan 0.000 0.447 66 E N 0.633 120.656 120.200 -0.294 0.000 2.118 66 E HA -0.177 4.173 4.350 -0.001 0.000 0.195 66 E C 1.970 178.621 176.600 0.084 0.000 0.992 66 E CA 0.591 56.875 56.400 -0.193 0.000 0.804 66 E CB -0.230 29.168 29.700 -0.504 0.000 0.741 66 E HN 0.332 nan 8.360 nan 0.000 0.458 67 K N 0.836 121.256 120.400 0.034 0.000 2.103 67 K HA -0.207 4.113 4.320 -0.001 0.000 0.207 67 K C 1.961 178.650 176.600 0.149 0.000 1.048 67 K CA 1.430 57.806 56.287 0.149 0.000 0.930 67 K CB 0.058 32.561 32.500 0.004 0.000 0.716 67 K HN -0.186 nan 8.250 nan 0.000 0.444 68 K N 0.361 120.799 120.400 0.064 0.000 2.366 68 K HA -0.042 4.277 4.320 -0.001 0.000 0.198 68 K C 1.501 178.127 176.600 0.044 0.000 1.044 68 K CA 0.991 57.306 56.287 0.047 0.000 0.973 68 K CB 0.410 32.924 32.500 0.023 0.000 0.767 68 K HN 0.226 nan 8.250 nan 0.000 0.475 69 V N -3.039 116.906 119.914 0.051 0.000 3.473 69 V HA 0.174 4.293 4.120 -0.001 0.000 0.253 69 V C 1.895 177.983 176.094 -0.011 0.000 1.340 69 V CA -0.105 62.211 62.300 0.026 0.000 1.103 69 V CB -0.760 31.078 31.823 0.025 0.000 0.881 69 V HN 0.100 nan 8.190 nan 0.000 0.451 70 Y N 2.188 122.407 120.300 -0.135 0.000 2.145 70 Y HA -0.133 4.416 4.550 -0.001 0.000 0.286 70 Y C 2.336 178.001 175.900 -0.392 0.000 1.145 70 Y CA 2.695 60.622 58.100 -0.287 0.000 1.148 70 Y CB -0.167 38.014 38.460 -0.465 0.000 0.981 70 Y HN 0.108 nan 8.280 nan 0.000 0.507 71 V N -0.921 118.740 119.914 -0.423 0.000 2.427 71 V HA -0.276 3.844 4.120 -0.001 0.000 0.248 71 V C 2.412 178.252 176.094 -0.424 0.000 1.051 71 V CA 1.954 63.966 62.300 -0.479 0.000 1.048 71 V CB -0.949 30.666 31.823 -0.347 0.000 0.666 71 V HN 0.365 nan 8.190 nan 0.000 0.456 72 S N -0.336 115.205 115.700 -0.266 0.000 2.370 72 S HA -0.269 4.200 4.470 -0.001 0.000 0.226 72 S C 2.145 176.660 174.600 -0.141 0.000 1.033 72 S CA 1.905 60.019 58.200 -0.143 0.000 1.011 72 S CB -0.456 62.813 63.200 0.115 0.000 0.852 72 S HN 0.569 nan 8.310 nan 0.000 0.457 73 R N 1.032 121.401 120.500 -0.218 0.000 2.091 73 R HA -0.120 4.220 4.340 -0.001 0.000 0.238 73 R C 1.986 178.105 176.300 -0.300 0.000 1.136 73 R CA 1.660 57.618 56.100 -0.236 0.000 0.959 73 R CB -0.510 29.610 30.300 -0.300 0.000 0.856 73 R HN 0.325 nan 8.270 nan 0.000 0.437 74 V N 0.493 120.128 119.914 -0.464 0.000 2.358 74 V HA -0.186 3.934 4.120 -0.001 0.000 0.246 74 V C 2.502 178.423 176.094 -0.288 0.000 1.047 74 V CA 1.500 63.552 62.300 -0.413 0.000 1.035 74 V CB -0.211 31.306 31.823 -0.510 0.000 0.658 74 V HN 0.172 nan 8.190 nan 0.000 0.452 75 V N 0.723 120.426 119.914 -0.351 0.000 2.343 75 V HA -0.230 3.889 4.120 -0.001 0.000 0.247 75 V C 2.337 178.339 176.094 -0.154 0.000 1.051 75 V CA 2.038 64.128 62.300 -0.351 0.000 1.036 75 V CB -0.900 30.489 31.823 -0.723 0.000 0.654 75 V HN 0.559 nan 8.190 nan 0.000 0.451 76 N N 0.193 118.867 118.700 -0.044 0.000 2.166 76 N HA -0.225 4.514 4.740 -0.001 0.000 0.186 76 N C 1.939 177.453 175.510 0.007 0.000 1.019 76 N CA 1.686 54.772 53.050 0.060 0.000 0.856 76 N CB -0.343 38.199 38.487 0.092 0.000 0.993 76 N HN 0.691 nan 8.380 nan 0.000 0.426 77 Q N 0.139 119.913 119.800 -0.045 0.000 2.167 77 Q HA -0.045 4.295 4.340 -0.001 0.000 0.202 77 Q C 1.651 177.650 176.000 -0.002 0.000 0.970 77 Q CA 1.086 56.870 55.803 -0.032 0.000 0.855 77 Q CB 0.001 28.695 28.738 -0.074 0.000 0.911 77 Q HN 0.321 nan 8.270 nan 0.000 0.438 78 C N -0.134 119.156 119.300 -0.018 0.000 2.485 78 C HA 0.091 4.550 4.460 -0.001 0.000 0.278 78 C C 2.404 177.445 174.990 0.085 0.000 1.356 78 C CA -0.001 59.032 59.018 0.025 0.000 1.747 78 C CB -0.623 27.108 27.740 -0.015 0.000 2.001 78 C HN 0.564 nan 8.230 nan 0.000 0.501 79 I N 1.283 121.883 120.570 0.051 0.000 2.394 79 I HA -0.164 4.005 4.170 -0.001 0.000 0.251 79 I C 1.866 178.075 176.117 0.154 0.000 1.136 79 I CA 1.459 62.803 61.300 0.073 0.000 1.425 79 I CB -0.342 37.683 38.000 0.043 0.000 1.079 79 I HN 0.312 nan 8.210 nan 0.000 0.425 80 D N 0.577 121.043 120.400 0.110 0.000 2.162 80 D HA -0.124 4.516 4.640 -0.001 0.000 0.203 80 D C 2.077 178.448 176.300 0.118 0.000 0.967 80 D CA 0.888 54.951 54.000 0.105 0.000 0.840 80 D CB -0.147 40.688 40.800 0.059 0.000 0.972 80 D HN 0.132 nan 8.370 nan 0.000 0.482 81 K N -0.473 119.995 120.400 0.114 0.000 2.209 81 K HA -0.118 4.202 4.320 -0.001 0.000 0.204 81 K C 1.863 178.551 176.600 0.148 0.000 1.048 81 K CA 0.513 56.861 56.287 0.101 0.000 0.940 81 K CB -0.110 32.441 32.500 0.084 0.000 0.729 81 K HN 0.092 nan 8.250 nan 0.000 0.451 82 F N 0.369 120.366 119.950 0.078 0.000 2.098 82 F HA -0.229 4.298 4.527 -0.000 0.000 0.294 82 F C 2.223 178.132 175.800 0.180 0.000 1.107 82 F CA 1.191 59.282 58.000 0.151 0.000 1.234 82 F CB -0.313 38.756 39.000 0.115 0.000 1.002 82 F HN 0.002 nan 8.300 nan 0.000 0.472 83 C N 0.637 120.143 119.300 0.343 0.000 2.413 83 C HA -0.152 4.307 4.460 -0.001 0.000 0.276 83 C C 3.148 178.190 174.990 0.087 0.000 1.248 83 C CA 1.218 60.367 59.018 0.219 0.000 1.742 83 C CB -1.764 26.082 27.740 0.178 0.000 2.017 83 C HN 0.647 nan 8.230 nan 0.000 0.481 84 A N 0.096 122.950 122.820 0.056 0.000 1.902 84 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 84 A C 2.046 179.597 177.584 -0.056 0.000 1.181 84 A CA 1.608 53.648 52.037 0.005 0.000 0.623 84 A CB -0.541 18.464 19.000 0.008 0.000 0.818 84 A HN 0.716 nan 8.150 nan 0.000 0.443 85 E N -1.366 118.765 120.200 -0.116 0.000 2.427 85 E HA -0.068 4.282 4.350 -0.001 0.000 0.196 85 E C 0.557 176.854 176.600 -0.504 0.000 1.028 85 E CA 0.472 56.704 56.400 -0.279 0.000 0.864 85 E CB -0.044 29.469 29.700 -0.311 0.000 0.813 85 E HN 0.746 nan 8.360 nan 0.000 0.514 86 H N -1.053 117.854 119.070 -0.272 0.000 2.784 86 H HA 0.207 4.763 4.556 -0.001 0.000 0.273 86 H C 0.350 175.615 175.328 -0.105 0.000 1.112 86 H CA 0.055 55.961 56.048 -0.237 0.000 1.162 86 H CB 0.987 30.517 29.762 -0.388 0.000 1.586 86 H HN -0.040 nan 8.280 nan 0.000 0.548 87 S N 0.617 116.318 115.700 0.001 0.000 3.445 87 S HA -0.220 4.250 4.470 -0.001 0.000 0.319 87 S C 0.911 175.539 174.600 0.046 0.000 1.209 87 S CA 0.869 59.079 58.200 0.015 0.000 0.934 87 S CB -0.877 62.324 63.200 0.002 0.000 0.999 87 S HN 0.527 nan 8.310 nan 0.000 0.582 88 R N 1.222 121.770 120.500 0.080 0.000 2.602 88 R HA 0.622 4.962 4.340 -0.001 0.000 0.237 88 R C -0.304 176.051 176.300 0.093 0.000 1.219 88 R CA -0.680 55.477 56.100 0.096 0.000 1.121 88 R CB 0.609 30.996 30.300 0.144 0.000 1.408 88 R HN 0.157 nan 8.270 nan 0.000 0.559 89 K N 2.016 122.468 120.400 0.087 0.000 2.731 89 K HA 0.276 4.595 4.320 -0.001 0.000 0.257 89 K C -1.013 175.625 176.600 0.063 0.000 1.032 89 K CA -0.474 55.856 56.287 0.071 0.000 0.983 89 K CB 0.877 33.405 32.500 0.046 0.000 1.248 89 K HN 0.424 nan 8.250 nan 0.000 0.484 90 I N 3.155 123.767 120.570 0.070 0.000 2.396 90 I HA 0.175 4.345 4.170 -0.001 0.000 0.289 90 I C 1.113 177.241 176.117 0.018 0.000 1.056 90 I CA -0.079 61.246 61.300 0.041 0.000 1.365 90 I CB 0.662 38.680 38.000 0.030 0.000 1.407 90 I HN 0.630 nan 8.210 nan 0.000 0.509 91 G N 4.220 113.023 108.800 0.004 0.000 2.528 91 G HA2 0.142 4.101 3.960 -0.001 0.000 0.289 91 G HA3 0.142 4.101 3.960 -0.001 0.000 0.289 91 G C 0.637 175.521 174.900 -0.028 0.000 1.192 91 G CA -0.333 44.761 45.100 -0.010 0.000 0.921 91 G HN 0.622 nan 8.290 nan 0.000 0.512 92 D N 0.424 120.800 120.400 -0.041 0.000 2.242 92 D HA -0.188 4.451 4.640 -0.001 0.000 0.193 92 D C 2.207 178.459 176.300 -0.079 0.000 1.005 92 D CA 1.670 55.629 54.000 -0.069 0.000 0.856 92 D CB -0.213 40.546 40.800 -0.069 0.000 1.001 92 D HN 0.481 nan 8.370 nan 0.000 0.452 93 N N -0.006 118.658 118.700 -0.060 0.000 2.272 93 N HA -0.121 4.618 4.740 -0.001 0.000 0.185 93 N C 1.605 177.087 175.510 -0.047 0.000 1.014 93 N CA 0.193 53.209 53.050 -0.056 0.000 0.870 93 N CB -0.052 38.411 38.487 -0.040 0.000 0.975 93 N HN 0.082 nan 8.380 nan 0.000 0.433 94 L N 0.978 122.178 121.223 -0.038 0.000 2.072 94 L HA -0.004 4.336 4.340 -0.001 0.000 0.205 94 L C 1.861 178.715 176.870 -0.026 0.000 1.079 94 L CA 1.520 56.343 54.840 -0.029 0.000 0.752 94 L CB -0.633 41.412 42.059 -0.023 0.000 0.906 94 L HN 0.159 nan 8.230 nan 0.000 0.436 95 R N -0.310 120.170 120.500 -0.033 0.000 2.096 95 R HA -0.207 4.133 4.340 -0.001 0.000 0.235 95 R C 2.061 178.359 176.300 -0.004 0.000 1.127 95 R CA 1.249 57.348 56.100 -0.001 0.000 0.968 95 R CB -0.183 30.092 30.300 -0.042 0.000 0.861 95 R HN 0.077 nan 8.270 nan 0.000 0.440 96 K N 1.013 121.347 120.400 -0.110 0.000 2.281 96 K HA -0.144 4.176 4.320 -0.001 0.000 0.203 96 K C 1.797 178.394 176.600 -0.005 0.000 1.046 96 K CA 1.430 57.647 56.287 -0.116 0.000 0.938 96 K CB 0.073 32.497 32.500 -0.126 0.000 0.737 96 K HN 0.202 nan 8.250 nan 0.000 0.458 97 Q N -0.318 119.483 119.800 0.002 0.000 2.020 97 Q HA -0.071 4.269 4.340 -0.001 0.000 0.198 97 Q C 2.166 178.173 176.000 0.010 0.000 0.974 97 Q CA 1.523 57.328 55.803 0.004 0.000 0.829 97 Q CB -0.201 28.531 28.738 -0.010 0.000 0.894 97 Q HN 0.301 nan 8.270 nan 0.000 0.433 98 I N 0.422 121.002 120.570 0.017 0.000 2.127 98 I HA -0.282 3.887 4.170 -0.001 0.000 0.241 98 I C 2.138 178.214 176.117 -0.068 0.000 1.075 98 I CA 1.355 62.620 61.300 -0.058 0.000 1.334 98 I CB -0.497 37.465 38.000 -0.064 0.000 1.040 98 I HN 0.020 nan 8.210 nan 0.000 0.405 99 F N 1.006 120.861 119.950 -0.160 0.000 2.043 99 F HA -0.312 4.214 4.527 -0.001 0.000 0.297 99 F C 2.557 178.285 175.800 -0.120 0.000 1.118 99 F CA 1.702 59.617 58.000 -0.142 0.000 1.202 99 F CB -0.710 38.227 39.000 -0.105 0.000 0.965 99 F HN -0.063 nan 8.300 nan 0.000 0.482 100 K N -0.034 120.434 120.400 0.113 0.000 2.074 100 K HA -0.264 4.056 4.320 -0.001 0.000 0.209 100 K C 2.128 178.722 176.600 -0.011 0.000 1.048 100 K CA 1.797 58.108 56.287 0.039 0.000 0.926 100 K CB -0.540 31.974 32.500 0.024 0.000 0.713 100 K HN 0.269 nan 8.250 nan 0.000 0.444 101 Q N 0.690 120.458 119.800 -0.052 0.000 2.046 101 Q HA -0.077 4.263 4.340 -0.001 0.000 0.200 101 Q C 1.964 177.886 176.000 -0.130 0.000 0.975 101 Q CA 1.469 57.222 55.803 -0.082 0.000 0.836 101 Q CB -0.242 28.434 28.738 -0.103 0.000 0.896 101 Q HN 0.061 nan 8.270 nan 0.000 0.428 102 V N 1.078 120.840 119.914 -0.254 0.000 2.343 102 V HA -0.243 3.876 4.120 -0.001 0.000 0.247 102 V C 2.130 178.218 176.094 -0.010 0.000 1.051 102 V CA 2.133 64.310 62.300 -0.205 0.000 1.036 102 V CB -0.645 30.944 31.823 -0.391 0.000 0.654 102 V HN 0.438 nan 8.190 nan 0.000 0.451 103 E N 0.138 120.315 120.200 -0.038 0.000 2.097 103 E HA -0.265 4.085 4.350 -0.001 0.000 0.196 103 E C 2.201 178.824 176.600 0.037 0.000 1.000 103 E CA 1.405 57.812 56.400 0.012 0.000 0.804 103 E CB -0.163 29.550 29.700 0.022 0.000 0.740 103 E HN 0.573 nan 8.360 nan 0.000 0.454 104 K N 0.236 120.648 120.400 0.020 0.000 2.365 104 K HA -0.050 4.270 4.320 -0.001 0.000 0.197 104 K C 1.221 177.825 176.600 0.006 0.000 1.042 104 K CA 0.487 56.784 56.287 0.016 0.000 0.987 104 K CB 0.247 32.752 32.500 0.008 0.000 0.779 104 K HN 0.031 nan 8.250 nan 0.000 0.484 105 D N -0.422 119.988 120.400 0.017 0.000 2.289 105 D HA -0.055 4.584 4.640 -0.001 0.000 0.207 105 D C 0.518 176.669 176.300 -0.250 0.000 0.966 105 D CA 1.085 55.045 54.000 -0.067 0.000 0.868 105 D CB 0.287 41.102 40.800 0.025 0.000 0.943 105 D HN 0.219 nan 8.370 nan 0.000 0.514 106 Y N -0.335 119.961 120.300 -0.008 0.000 2.675 106 Y HA 0.231 4.781 4.550 -0.001 0.000 0.248 106 Y C -0.046 175.855 175.900 0.001 0.000 1.161 106 Y CA -0.575 57.523 58.100 -0.003 0.000 1.203 106 Y CB 0.650 39.095 38.460 -0.026 0.000 1.262 106 Y HN -0.361 nan 8.280 nan 0.000 0.544 107 R N 1.613 122.172 120.500 0.100 0.000 3.022 107 R HA -0.178 4.161 4.340 -0.001 0.000 0.248 107 R C -0.847 175.499 176.300 0.077 0.000 0.874 107 R CA 0.552 56.692 56.100 0.067 0.000 0.626 107 R CB -1.641 28.688 30.300 0.047 0.000 1.255 107 R HN 0.389 nan 8.270 nan 0.000 0.496 108 I N -0.401 120.211 120.570 0.071 0.000 2.984 108 I HA 0.218 4.387 4.170 -0.001 0.000 0.303 108 I C -0.529 175.612 176.117 0.039 0.000 1.381 108 I CA -0.449 60.885 61.300 0.057 0.000 0.988 108 I CB 2.601 40.639 38.000 0.064 0.000 1.307 108 I HN 0.290 nan 8.210 nan 0.000 0.460 109 S N 6.312 122.034 115.700 0.036 0.000 2.437 109 S HA 0.772 5.242 4.470 -0.001 0.000 0.305 109 S C -1.088 173.538 174.600 0.044 0.000 1.109 109 S CA -0.549 57.674 58.200 0.039 0.000 1.099 109 S CB 1.332 64.553 63.200 0.036 0.000 1.004 109 S HN 0.370 nan 8.310 nan 0.000 0.475 110 L N 2.347 123.614 121.223 0.075 0.000 2.271 110 L HA 0.786 5.126 4.340 -0.001 0.000 0.265 110 L C -0.531 176.451 176.870 0.187 0.000 1.013 110 L CA -0.283 54.639 54.840 0.138 0.000 0.820 110 L CB 1.600 43.754 42.059 0.158 0.000 1.352 110 L HN 0.903 nan 8.230 nan 0.000 0.443 111 D N -0.107 120.440 120.400 0.245 0.000 2.613 111 D HA 0.158 4.797 4.640 -0.001 0.000 0.230 111 D C 0.611 176.887 176.300 -0.041 0.000 1.365 111 D CA -0.368 53.668 54.000 0.060 0.000 0.976 111 D CB 1.032 41.848 40.800 0.027 0.000 1.415 111 D HN 0.495 nan 8.370 nan 0.000 0.589 112 I N 3.265 123.548 120.570 -0.479 0.000 2.335 112 I HA -0.146 4.023 4.170 -0.001 0.000 0.251 112 I C 0.136 176.083 176.117 -0.284 0.000 1.129 112 I CA 1.141 61.974 61.300 -0.778 0.000 1.402 112 I CB 0.155 37.631 38.000 -0.874 0.000 1.069 112 I HN 0.266 nan 8.210 nan 0.000 0.424 113 N N 1.179 119.777 118.700 -0.170 0.000 2.635 113 N HA 0.338 5.078 4.740 -0.001 0.000 0.307 113 N C -0.381 175.104 175.510 -0.042 0.000 1.433 113 N CA -0.294 52.703 53.050 -0.089 0.000 0.973 113 N CB 0.686 39.123 38.487 -0.082 0.000 1.304 113 N HN 0.263 nan 8.380 nan 0.000 0.507 114 A N 0.629 123.439 122.820 -0.016 0.000 2.462 114 A HA 0.611 4.931 4.320 -0.001 0.000 0.243 114 A C 0.781 178.366 177.584 0.002 0.000 1.076 114 A CA -0.419 51.621 52.037 0.006 0.000 0.773 114 A CB 0.294 19.311 19.000 0.029 0.000 1.010 114 A HN 0.382 nan 8.150 nan 0.000 0.493 115 A N 1.603 124.427 122.820 0.006 0.000 2.366 115 A HA 0.443 4.763 4.320 -0.001 0.000 0.250 115 A C 0.519 178.111 177.584 0.014 0.000 1.099 115 A CA -0.130 51.912 52.037 0.009 0.000 0.794 115 A CB -0.114 18.896 19.000 0.015 0.000 1.056 115 A HN 0.875 nan 8.150 nan 0.000 0.499 116 Q N 0.312 120.123 119.800 0.018 0.000 2.330 116 Q HA 0.319 4.658 4.340 -0.001 0.000 0.279 116 Q C 0.508 176.541 176.000 0.054 0.000 1.024 116 Q CA 0.763 56.582 55.803 0.026 0.000 0.900 116 Q CB 0.747 29.497 28.738 0.020 0.000 1.221 116 Q HN 0.792 nan 8.270 nan 0.000 0.396 117 S N 0.696 116.438 115.700 0.069 0.000 2.652 117 S HA 0.384 4.853 4.470 -0.001 0.000 0.270 117 S C 0.632 175.335 174.600 0.172 0.000 1.243 117 S CA 0.051 58.328 58.200 0.128 0.000 0.999 117 S CB 0.708 64.022 63.200 0.190 0.000 0.973 117 S HN 0.704 nan 8.310 nan 0.000 0.544 118 S N 2.224 118.069 115.700 0.242 0.000 2.559 118 S HA 0.220 4.690 4.470 -0.001 0.000 0.226 118 S C 1.608 176.385 174.600 0.294 0.000 1.030 118 S CA -0.294 58.088 58.200 0.303 0.000 0.956 118 S CB -0.551 62.895 63.200 0.410 0.000 0.900 118 S HN 0.695 nan 8.310 nan 0.000 0.510 119 I N 2.774 123.515 120.570 0.285 0.000 2.179 119 I HA -0.191 3.978 4.170 -0.001 0.000 0.242 119 I C 2.929 179.083 176.117 0.062 0.000 1.088 119 I CA 1.374 62.780 61.300 0.177 0.000 1.357 119 I CB -0.575 37.500 38.000 0.125 0.000 1.051 119 I HN 0.397 nan 8.210 nan 0.000 0.409 120 N N 0.591 119.370 118.700 0.130 0.000 2.061 120 N HA -0.294 4.445 4.740 -0.001 0.000 0.193 120 N C 2.011 177.549 175.510 0.046 0.000 1.030 120 N CA 1.763 54.853 53.050 0.066 0.000 0.856 120 N CB -0.363 38.187 38.487 0.105 0.000 1.023 120 N HN 0.509 nan 8.380 nan 0.000 0.424 121 H N 0.638 119.712 119.070 0.007 0.000 2.352 121 H HA -0.079 4.477 4.556 -0.001 0.000 0.299 121 H C 2.273 177.575 175.328 -0.042 0.000 1.097 121 H CA 1.227 57.272 56.048 -0.005 0.000 1.311 121 H CB 0.070 29.848 29.762 0.027 0.000 1.377 121 H HN 0.199 nan 8.280 nan 0.000 0.504 122 L N 0.098 121.209 121.223 -0.187 0.000 2.056 122 L HA -0.159 4.181 4.340 -0.001 0.000 0.207 122 L C 2.834 179.543 176.870 -0.268 0.000 1.078 122 L CA 0.723 55.390 54.840 -0.289 0.000 0.749 122 L CB -0.331 41.575 42.059 -0.254 0.000 0.901 122 L HN 0.149 nan 8.230 nan 0.000 0.433 123 V N -0.569 119.179 119.914 -0.278 0.000 2.255 123 V HA -0.310 3.810 4.120 -0.001 0.000 0.247 123 V C 2.578 178.367 176.094 -0.509 0.000 1.051 123 V CA 2.238 64.279 62.300 -0.431 0.000 1.018 123 V CB -0.572 30.935 31.823 -0.527 0.000 0.641 123 V HN 0.393 nan 8.190 nan 0.000 0.445 124 S N 0.486 115.982 115.700 -0.340 0.000 2.399 124 S HA -0.122 4.348 4.470 -0.001 0.000 0.231 124 S C 1.917 176.557 174.600 0.066 0.000 1.022 124 S CA 1.292 59.449 58.200 -0.072 0.000 0.983 124 S CB -0.526 62.712 63.200 0.064 0.000 0.803 124 S HN 0.724 nan 8.310 nan 0.000 0.480 125 G N 0.757 109.519 108.800 -0.064 0.000 2.623 125 G HA2 0.030 3.989 3.960 -0.001 0.000 0.214 125 G HA3 0.030 3.989 3.960 -0.001 0.000 0.214 125 G C 0.517 175.410 174.900 -0.012 0.000 1.138 125 G CA 0.205 45.269 45.100 -0.059 0.000 0.794 125 G HN 0.505 nan 8.290 nan 0.000 0.535 126 S N 0.577 116.280 115.700 0.005 0.000 2.549 126 S HA 0.220 4.690 4.470 -0.001 0.000 0.283 126 S C 1.866 176.548 174.600 0.138 0.000 1.320 126 S CA 0.496 58.732 58.200 0.059 0.000 1.058 126 S CB 1.107 64.351 63.200 0.075 0.000 0.882 126 S HN 0.396 nan 8.310 nan 0.000 0.498 127 S N 4.363 120.130 115.700 0.111 0.000 2.496 127 S HA -0.072 4.397 4.470 -0.001 0.000 0.224 127 S C 1.491 176.171 174.600 0.134 0.000 0.996 127 S CA 0.322 58.583 58.200 0.101 0.000 0.927 127 S CB -0.622 62.619 63.200 0.067 0.000 0.774 127 S HN 0.891 nan 8.310 nan 0.000 0.524 128 Y N 1.781 122.117 120.300 0.060 0.000 2.184 128 Y HA 0.028 4.578 4.550 -0.001 0.000 0.290 128 Y C 1.888 177.845 175.900 0.095 0.000 1.129 128 Y CA 1.054 59.190 58.100 0.060 0.000 1.144 128 Y CB -0.867 37.627 38.460 0.056 0.000 0.995 128 Y HN 0.270 nan 8.280 nan 0.000 0.513 129 F N 1.412 121.304 119.950 -0.096 0.000 2.091 129 F HA -0.269 4.257 4.527 -0.001 0.000 0.299 129 F C 2.173 177.892 175.800 -0.135 0.000 1.103 129 F CA 2.428 60.342 58.000 -0.144 0.000 1.228 129 F CB -0.434 38.544 39.000 -0.036 0.000 0.984 129 F HN -0.009 nan 8.300 nan 0.000 0.477 130 K N -0.016 120.363 120.400 -0.035 0.000 2.097 130 K HA -0.204 4.115 4.320 -0.001 0.000 0.205 130 K C 2.195 178.692 176.600 -0.172 0.000 1.050 130 K CA 1.493 57.709 56.287 -0.118 0.000 0.938 130 K CB -0.287 32.221 32.500 0.013 0.000 0.718 130 K HN 0.224 nan 8.250 nan 0.000 0.442 131 K N 1.123 121.440 120.400 -0.139 0.000 2.097 131 K HA -0.164 4.156 4.320 -0.001 0.000 0.206 131 K C 1.789 178.258 176.600 -0.218 0.000 1.049 131 K CA 1.280 57.484 56.287 -0.139 0.000 0.933 131 K CB 0.214 32.664 32.500 -0.083 0.000 0.717 131 K HN -0.092 nan 8.250 nan 0.000 0.442 132 K N 0.223 120.415 120.400 -0.347 0.000 2.025 132 K HA -0.055 4.264 4.320 -0.001 0.000 0.207 132 K C 2.102 178.500 176.600 -0.337 0.000 1.049 132 K CA 1.077 57.145 56.287 -0.366 0.000 0.933 132 K CB -0.216 31.998 32.500 -0.476 0.000 0.714 132 K HN 0.226 nan 8.250 nan 0.000 0.438 133 M N 1.514 120.835 119.600 -0.464 0.000 2.159 133 M HA -0.137 4.343 4.480 -0.001 0.000 0.263 133 M C 1.339 177.504 176.300 -0.224 0.000 1.063 133 M CA 1.414 56.482 55.300 -0.387 0.000 1.110 133 M CB -1.054 31.235 32.600 -0.518 0.000 1.374 133 M HN 0.032 nan 8.290 nan 0.000 0.411 134 D N 0.237 120.522 120.400 -0.192 0.000 2.123 134 D HA -0.184 4.456 4.640 -0.001 0.000 0.196 134 D C 1.985 178.223 176.300 -0.104 0.000 0.992 134 D CA 1.206 55.134 54.000 -0.120 0.000 0.833 134 D CB -0.178 40.565 40.800 -0.095 0.000 0.954 134 D HN 0.518 nan 8.370 nan 0.000 0.455 135 E N -0.259 119.870 120.200 -0.119 0.000 2.047 135 E HA -0.141 4.208 4.350 -0.001 0.000 0.191 135 E C 2.103 178.647 176.600 -0.093 0.000 0.987 135 E CA 0.303 56.645 56.400 -0.096 0.000 0.799 135 E CB -0.040 29.601 29.700 -0.099 0.000 0.752 135 E HN 0.050 nan 8.360 nan 0.000 0.449 136 L N 0.454 121.608 121.223 -0.114 0.000 2.046 136 L HA -0.141 4.198 4.340 -0.001 0.000 0.208 136 L C 1.853 178.676 176.870 -0.079 0.000 1.077 136 L CA 1.614 56.396 54.840 -0.098 0.000 0.747 136 L CB -0.261 41.728 42.059 -0.117 0.000 0.896 136 L HN 0.278 nan 8.230 nan 0.000 0.432 137 C N -0.053 119.197 119.300 -0.083 0.000 2.780 137 C HA 0.190 4.650 4.460 -0.001 0.000 0.287 137 C C 0.827 175.787 174.990 -0.050 0.000 1.288 137 C CA -1.099 57.883 59.018 -0.060 0.000 1.713 137 C CB -1.381 26.324 27.740 -0.058 0.000 1.955 137 C HN 0.384 nan 8.230 nan 0.000 0.613 138 E N 1.237 121.404 120.200 -0.055 0.000 2.652 138 E HA 0.129 4.479 4.350 -0.001 0.000 0.255 138 E C 1.318 177.898 176.600 -0.033 0.000 0.952 138 E CA 1.566 57.940 56.400 -0.043 0.000 0.947 138 E CB 0.131 29.803 29.700 -0.047 0.000 0.912 138 E HN 0.718 nan 8.360 nan 0.000 0.489 139 G N 4.092 112.882 108.800 -0.018 0.000 2.199 139 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.254 139 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.254 139 G C 0.479 175.385 174.900 0.010 0.000 0.982 139 G CA 0.441 45.540 45.100 -0.001 0.000 0.632 139 G HN 0.473 nan 8.290 nan 0.000 0.529 140 M N 1.486 121.086 119.600 0.000 0.000 2.274 140 M HA 0.326 4.806 4.480 -0.001 0.000 0.344 140 M C 0.841 177.145 176.300 0.007 0.000 1.161 140 M CA -0.728 54.576 55.300 0.006 0.000 1.126 140 M CB 0.583 33.181 32.600 -0.005 0.000 1.522 140 M HN 0.484 nan 8.290 nan 0.000 0.461 141 N N 1.836 120.544 118.700 0.012 0.000 2.326 141 N HA 0.035 4.774 4.740 -0.001 0.000 0.239 141 N C 0.580 176.094 175.510 0.006 0.000 1.301 141 N CA -0.092 52.964 53.050 0.010 0.000 0.909 141 N CB 0.670 39.165 38.487 0.013 0.000 1.156 141 N HN 0.693 nan 8.380 nan 0.000 0.462 142 R N 0.142 120.645 120.500 0.006 0.000 2.115 142 R HA -0.096 4.244 4.340 -0.001 0.000 0.230 142 R C 1.643 177.948 176.300 0.008 0.000 1.111 142 R CA 1.315 57.419 56.100 0.006 0.000 0.976 142 R CB -0.465 29.840 30.300 0.007 0.000 0.870 142 R HN 0.689 nan 8.270 nan 0.000 0.445 143 S N -0.246 115.459 115.700 0.009 0.000 2.382 143 S HA -0.072 4.398 4.470 -0.001 0.000 0.228 143 S C 1.808 176.414 174.600 0.010 0.000 1.027 143 S CA 1.285 59.492 58.200 0.010 0.000 0.991 143 S CB -0.049 63.157 63.200 0.009 0.000 0.823 143 S HN 0.267 nan 8.310 nan 0.000 0.469 144 V N 1.861 121.780 119.914 0.008 0.000 2.358 144 V HA -0.103 4.017 4.120 -0.001 0.000 0.246 144 V C 2.502 178.598 176.094 0.004 0.000 1.047 144 V CA 1.900 64.205 62.300 0.007 0.000 1.035 144 V CB -0.568 31.259 31.823 0.007 0.000 0.658 144 V HN 0.475 nan 8.190 nan 0.000 0.452 145 K N 0.219 120.619 120.400 -0.000 0.000 2.057 145 K HA -0.206 4.114 4.320 -0.001 0.000 0.206 145 K C 2.037 178.640 176.600 0.005 0.000 1.050 145 K CA 1.728 58.010 56.287 -0.008 0.000 0.935 145 K CB -0.143 32.348 32.500 -0.015 0.000 0.715 145 K HN 0.413 nan 8.250 nan 0.000 0.439 146 N N 1.589 120.298 118.700 0.015 0.000 2.084 146 N HA -0.142 4.597 4.740 -0.001 0.000 0.190 146 N C 1.294 176.827 175.510 0.038 0.000 1.030 146 N CA 1.619 54.687 53.050 0.030 0.000 0.849 146 N CB -0.510 37.994 38.487 0.028 0.000 1.012 146 N HN 0.250 nan 8.380 nan 0.000 0.423 147 D N -0.400 120.017 120.400 0.029 0.000 2.117 147 D HA -0.059 4.580 4.640 -0.001 0.000 0.198 147 D C 1.796 178.119 176.300 0.038 0.000 0.982 147 D CA 1.157 55.176 54.000 0.031 0.000 0.828 147 D CB -0.614 40.199 40.800 0.022 0.000 0.967 147 D HN 0.233 nan 8.370 nan 0.000 0.464 148 T N -0.066 114.505 114.554 0.027 0.000 2.674 148 T HA -0.123 4.227 4.350 -0.001 0.000 0.265 148 T C 2.040 176.771 174.700 0.051 0.000 1.039 148 T CA 1.751 63.867 62.100 0.027 0.000 1.150 148 T CB -0.714 68.156 68.868 0.002 0.000 0.864 148 T HN 0.118 nan 8.240 nan 0.000 0.427 149 T N 1.696 116.277 114.554 0.046 0.000 2.665 149 T HA -0.166 4.184 4.350 -0.001 0.000 0.268 149 T C 2.313 177.144 174.700 0.218 0.000 1.035 149 T CA 1.727 63.888 62.100 0.101 0.000 1.151 149 T CB -0.545 68.368 68.868 0.074 0.000 0.862 149 T HN 0.441 nan 8.240 nan 0.000 0.438 150 S N 1.038 116.822 115.700 0.141 0.000 2.383 150 S HA -0.116 4.354 4.470 -0.001 0.000 0.227 150 S C 2.025 176.692 174.600 0.113 0.000 1.026 150 S CA 0.984 59.259 58.200 0.126 0.000 0.981 150 S CB -0.394 62.855 63.200 0.081 0.000 0.818 150 S HN 0.393 nan 8.310 nan 0.000 0.472 151 N N 1.073 119.832 118.700 0.098 0.000 2.216 151 N HA -0.023 4.716 4.740 -0.001 0.000 0.183 151 N C 1.800 177.377 175.510 0.111 0.000 1.017 151 N CA 1.349 54.450 53.050 0.084 0.000 0.861 151 N CB -0.609 37.915 38.487 0.062 0.000 0.986 151 N HN 0.306 nan 8.380 nan 0.000 0.428 152 V N 1.684 121.690 119.914 0.154 0.000 2.358 152 V HA -0.156 3.964 4.120 -0.001 0.000 0.246 152 V C 2.461 178.699 176.094 0.241 0.000 1.047 152 V CA 1.754 64.178 62.300 0.207 0.000 1.035 152 V CB -0.957 31.011 31.823 0.242 0.000 0.658 152 V HN 0.257 nan 8.190 nan 0.000 0.452 153 A N 0.142 123.115 122.820 0.256 0.000 1.972 153 A HA -0.218 4.101 4.320 -0.001 0.000 0.219 153 A C 2.087 179.677 177.584 0.010 0.000 1.169 153 A CA 1.870 53.894 52.037 -0.021 0.000 0.635 153 A CB -0.676 18.257 19.000 -0.111 0.000 0.810 153 A HN 0.644 nan 8.150 nan 0.000 0.446 154 N N -0.348 118.395 118.700 0.072 0.000 2.244 154 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 154 N C 1.421 176.996 175.510 0.109 0.000 1.016 154 N CA 1.108 54.210 53.050 0.086 0.000 0.866 154 N CB -0.173 38.352 38.487 0.064 0.000 0.980 154 N HN 0.262 nan 8.380 nan 0.000 0.430 155 L N 1.689 122.976 121.223 0.106 0.000 2.027 155 L HA -0.016 4.324 4.340 -0.001 0.000 0.206 155 L C 2.262 179.208 176.870 0.128 0.000 1.074 155 L CA 1.076 55.984 54.840 0.112 0.000 0.745 155 L CB -0.962 41.162 42.059 0.109 0.000 0.898 155 L HN 0.109 nan 8.230 nan 0.000 0.433 156 I N -1.246 119.398 120.570 0.122 0.000 2.127 156 I HA -0.346 3.824 4.170 -0.001 0.000 0.241 156 I C 2.471 178.671 176.117 0.138 0.000 1.075 156 I CA 1.290 62.662 61.300 0.121 0.000 1.334 156 I CB -0.434 37.615 38.000 0.080 0.000 1.040 156 I HN 0.185 nan 8.210 nan 0.000 0.405 157 S N 0.550 116.314 115.700 0.108 0.000 2.365 157 S HA -0.236 4.233 4.470 -0.001 0.000 0.225 157 S C 1.600 176.323 174.600 0.205 0.000 1.039 157 S CA 1.794 60.087 58.200 0.155 0.000 1.033 157 S CB -0.420 62.908 63.200 0.213 0.000 0.887 157 S HN 0.439 nan 8.310 nan 0.000 0.447 158 D N 1.229 121.770 120.400 0.235 0.000 2.092 158 D HA -0.145 4.494 4.640 -0.001 0.000 0.193 158 D C 2.254 178.670 176.300 0.194 0.000 0.994 158 D CA 1.609 55.748 54.000 0.232 0.000 0.828 158 D CB -0.601 40.300 40.800 0.168 0.000 0.963 158 D HN 0.616 nan 8.370 nan 0.000 0.450 159 Q N 0.086 119.991 119.800 0.174 0.000 2.124 159 Q HA -0.144 4.195 4.340 -0.001 0.000 0.202 159 Q C 2.075 178.163 176.000 0.146 0.000 0.977 159 Q CA 1.115 57.010 55.803 0.153 0.000 0.850 159 Q CB -1.088 27.734 28.738 0.141 0.000 0.901 159 Q HN 0.364 nan 8.270 nan 0.000 0.429 160 F N 0.645 120.630 119.950 0.059 0.000 2.095 160 F HA -0.144 4.383 4.527 -0.001 0.000 0.298 160 F C 1.868 177.673 175.800 0.008 0.000 1.104 160 F CA 1.514 59.536 58.000 0.036 0.000 1.232 160 F CB -0.434 38.586 39.000 0.032 0.000 0.987 160 F HN 0.165 nan 8.300 nan 0.000 0.475 161 F N 1.366 121.232 119.950 -0.141 0.000 2.102 161 F HA -0.160 4.366 4.527 -0.001 0.000 0.298 161 F C 2.323 177.962 175.800 -0.268 0.000 1.105 161 F CA 2.215 60.021 58.000 -0.322 0.000 1.239 161 F CB -0.642 38.049 39.000 -0.516 0.000 0.991 161 F HN 0.041 nan 8.300 nan 0.000 0.474 162 E N 0.463 120.693 120.200 0.051 0.000 2.070 162 E HA -0.284 4.065 4.350 -0.001 0.000 0.197 162 E C 2.103 178.691 176.600 -0.021 0.000 1.004 162 E CA 2.006 58.423 56.400 0.029 0.000 0.805 162 E CB -0.268 29.498 29.700 0.111 0.000 0.744 162 E HN 0.577 nan 8.360 nan 0.000 0.451 163 K N -0.116 120.231 120.400 -0.088 0.000 2.186 163 K HA 0.045 4.364 4.320 -0.001 0.000 0.202 163 K C 1.383 177.823 176.600 -0.268 0.000 1.052 163 K CA 0.951 57.167 56.287 -0.117 0.000 0.965 163 K CB 0.135 32.596 32.500 -0.064 0.000 0.746 163 K HN -0.006 nan 8.250 nan 0.000 0.457 164 N N 0.702 119.088 118.700 -0.522 0.000 2.254 164 N HA 0.043 4.783 4.740 -0.001 0.000 0.190 164 N C 1.189 176.379 175.510 -0.534 0.000 1.107 164 N CA 0.447 53.145 53.050 -0.587 0.000 0.869 164 N CB 1.129 39.040 38.487 -0.959 0.000 0.983 164 N HN 0.062 nan 8.380 nan 0.000 0.487 165 V N -0.296 119.220 119.914 -0.663 0.000 3.278 165 V HA 0.181 4.300 4.120 -0.001 0.000 0.215 165 V C 0.160 175.884 176.094 -0.618 0.000 1.287 165 V CA 0.226 62.109 62.300 -0.695 0.000 1.302 165 V CB 0.704 31.882 31.823 -1.076 0.000 1.228 165 V HN 0.057 nan 8.190 nan 0.000 0.523 166 Q N -0.559 118.754 119.800 -0.813 0.000 2.281 166 Q HA 0.327 4.666 4.340 -0.001 0.000 0.263 166 Q C -2.069 173.809 176.000 -0.203 0.000 0.989 166 Q CA -0.627 54.947 55.803 -0.380 0.000 0.852 166 Q CB 2.285 30.879 28.738 -0.240 0.000 1.337 166 Q HN 0.441 nan 8.270 nan 0.000 0.418 167 Y N 5.717 125.955 120.300 -0.103 0.000 2.436 167 Y HA 0.386 4.936 4.550 -0.001 0.000 0.336 167 Y C -1.051 174.901 175.900 0.087 0.000 1.049 167 Y CA 0.274 58.371 58.100 -0.006 0.000 1.294 167 Y CB 0.414 38.868 38.460 -0.010 0.000 1.179 167 Y HN 0.501 nan 8.280 nan 0.000 0.520 168 I N 5.668 125.818 120.570 -0.699 0.000 2.802 168 I HA 0.104 4.273 4.170 -0.001 0.000 0.298 168 I C -0.861 174.851 176.117 -0.674 0.000 1.176 168 I CA -0.970 60.036 61.300 -0.489 0.000 1.025 168 I CB 1.971 39.900 38.000 -0.119 0.000 1.243 168 I HN 0.541 nan 8.210 nan 0.000 0.424 169 D N 5.754 125.975 120.400 -0.299 0.000 2.455 169 D HA 0.179 4.818 4.640 -0.001 0.000 0.234 169 D C 1.125 177.396 176.300 -0.049 0.000 1.224 169 D CA 0.140 54.090 54.000 -0.084 0.000 0.999 169 D CB 0.337 41.242 40.800 0.175 0.000 1.072 169 D HN 0.399 nan 8.370 nan 0.000 0.514 170 L N 2.598 123.757 121.223 -0.106 0.000 2.240 170 L HA -0.056 4.284 4.340 -0.001 0.000 0.211 170 L C 2.395 179.249 176.870 -0.026 0.000 1.106 170 L CA 0.560 55.340 54.840 -0.099 0.000 0.793 170 L CB -0.081 41.939 42.059 -0.065 0.000 0.927 170 L HN 0.297 nan 8.230 nan 0.000 0.446 171 K N 0.979 121.394 120.400 0.024 0.000 2.025 171 K HA -0.234 4.085 4.320 -0.001 0.000 0.207 171 K C 2.199 178.833 176.600 0.056 0.000 1.049 171 K CA 1.403 57.718 56.287 0.046 0.000 0.933 171 K CB 0.049 32.588 32.500 0.064 0.000 0.714 171 K HN 0.054 nan 8.250 nan 0.000 0.438 172 K N 0.511 120.962 120.400 0.085 0.000 2.044 172 K HA -0.205 4.115 4.320 -0.001 0.000 0.210 172 K C 2.194 178.877 176.600 0.137 0.000 1.049 172 K CA 1.602 57.961 56.287 0.120 0.000 0.927 172 K CB -0.206 32.404 32.500 0.183 0.000 0.713 172 K HN 0.127 nan 8.250 nan 0.000 0.443 173 L N 1.533 122.828 121.223 0.120 0.000 2.027 173 L HA -0.127 4.213 4.340 -0.001 0.000 0.206 173 L C 2.062 178.968 176.870 0.060 0.000 1.074 173 L CA 1.636 56.526 54.840 0.084 0.000 0.745 173 L CB -0.410 41.503 42.059 -0.244 0.000 0.898 173 L HN 0.100 nan 8.230 nan 0.000 0.433 174 R N -0.672 119.834 120.500 0.010 0.000 2.193 174 R HA -0.085 4.255 4.340 -0.001 0.000 0.229 174 R C 2.097 178.426 176.300 0.049 0.000 1.110 174 R CA 0.899 57.010 56.100 0.018 0.000 0.988 174 R CB -0.668 29.636 30.300 0.006 0.000 0.871 174 R HN 0.602 nan 8.270 nan 0.000 0.458 175 G N 1.008 109.838 108.800 0.049 0.000 2.395 175 G HA2 -0.199 3.760 3.960 -0.001 0.000 0.214 175 G HA3 -0.199 3.760 3.960 -0.001 0.000 0.214 175 G C 1.084 175.996 174.900 0.020 0.000 1.177 175 G CA 0.221 45.345 45.100 0.039 0.000 0.794 175 G HN 0.238 nan 8.290 nan 0.000 0.532 176 N N 0.537 119.230 118.700 -0.012 0.000 2.512 176 N HA 0.006 4.745 4.740 -0.001 0.000 0.183 176 N C 1.959 177.405 175.510 -0.107 0.000 1.073 176 N CA 0.238 53.179 53.050 -0.182 0.000 0.911 176 N CB -0.140 38.102 38.487 -0.409 0.000 0.964 176 N HN 0.119 nan 8.380 nan 0.000 0.447 177 M N 0.412 120.091 119.600 0.131 0.000 2.435 177 M HA -0.068 4.412 4.480 -0.001 0.000 0.262 177 M C 1.844 178.200 176.300 0.093 0.000 1.065 177 M CA 0.871 56.288 55.300 0.195 0.000 1.076 177 M CB -1.034 31.637 32.600 0.118 0.000 1.403 177 M HN 0.232 nan 8.290 nan 0.000 0.454 178 S N 0.144 115.913 115.700 0.115 0.000 2.335 178 S HA -0.102 4.367 4.470 -0.001 0.000 0.217 178 S C 1.399 176.034 174.600 0.058 0.000 1.032 178 S CA 1.042 59.356 58.200 0.190 0.000 0.985 178 S CB -0.569 62.764 63.200 0.221 0.000 0.896 178 S HN 0.379 nan 8.310 nan 0.000 0.445 179 D N 0.238 120.623 120.400 -0.025 0.000 2.378 179 D HA -0.009 4.631 4.640 -0.001 0.000 0.222 179 D C 1.051 177.286 176.300 -0.108 0.000 0.980 179 D CA 0.693 54.641 54.000 -0.087 0.000 0.907 179 D CB -0.286 40.421 40.800 -0.154 0.000 0.899 179 D HN 0.452 nan 8.370 nan 0.000 0.527 180 Y N 0.163 120.429 120.300 -0.057 0.000 2.519 180 Y HA 0.143 4.693 4.550 -0.001 0.000 0.287 180 Y C 2.173 177.988 175.900 -0.141 0.000 1.128 180 Y CA 0.037 58.088 58.100 -0.082 0.000 1.282 180 Y CB 0.092 38.504 38.460 -0.081 0.000 1.027 180 Y HN -0.014 nan 8.280 nan 0.000 0.551 181 I N -1.950 118.570 120.570 -0.083 0.000 3.039 181 I HA -0.084 4.085 4.170 -0.001 0.000 0.270 181 I C 1.639 177.674 176.117 -0.137 0.000 1.150 181 I CA 0.787 61.935 61.300 -0.253 0.000 1.448 181 I CB -0.263 37.262 38.000 -0.791 0.000 1.197 181 I HN -0.131 nan 8.210 nan 0.000 0.450 182 T N 0.782 115.300 114.554 -0.061 0.000 3.113 182 T HA -0.023 4.327 4.350 -0.001 0.000 0.263 182 T C 1.176 175.877 174.700 0.002 0.000 1.143 182 T CA 0.747 62.850 62.100 0.004 0.000 1.090 182 T CB -0.523 68.376 68.868 0.051 0.000 0.922 182 T HN 0.314 nan 8.240 nan 0.000 0.521 183 N N 0.713 119.412 118.700 -0.002 0.000 2.322 183 N HA 0.273 5.012 4.740 -0.001 0.000 0.216 183 N C 0.547 176.063 175.510 0.010 0.000 1.144 183 N CA 0.166 53.222 53.050 0.010 0.000 0.830 183 N CB 0.285 38.785 38.487 0.023 0.000 1.034 183 N HN 0.380 nan 8.380 nan 0.000 0.484 184 L N -0.505 120.716 121.223 -0.003 0.000 2.953 184 L HA 0.144 4.484 4.340 -0.001 0.000 0.258 184 L C 1.491 178.360 176.870 -0.003 0.000 1.100 184 L CA 0.072 54.909 54.840 -0.005 0.000 0.971 184 L CB 0.279 42.328 42.059 -0.016 0.000 1.474 184 L HN -0.073 nan 8.230 nan 0.000 0.540 185 E N 0.658 120.857 120.200 -0.002 0.000 2.435 185 E HA 0.028 4.377 4.350 -0.001 0.000 0.195 185 E C 0.848 177.455 176.600 0.011 0.000 1.029 185 E CA 0.364 56.768 56.400 0.007 0.000 0.865 185 E CB 0.068 29.777 29.700 0.014 0.000 0.833 185 E HN 0.373 nan 8.360 nan 0.000 0.510 186 S N 2.476 118.182 115.700 0.010 0.000 2.465 186 S HA 0.445 4.914 4.470 -0.001 0.000 0.279 186 S C -1.860 172.746 174.600 0.009 0.000 1.201 186 S CA -1.276 56.931 58.200 0.012 0.000 1.053 186 S CB 0.774 63.981 63.200 0.012 0.000 0.953 186 S HN -0.170 nan 8.310 nan 0.000 0.488 187 P HA 0.000 nan 4.420 nan 0.000 0.216 187 P CA 0.000 63.105 63.100 0.008 0.000 0.800 187 P CB 0.000 31.705 31.700 0.008 0.000 0.726