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 2vdl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DILMTQSPSS MSVSLGDTVS ITcHASQGIS SNIGWLQQKP GKSFMGLIYY DATA SEQUENCE GTNLVDGVPS RFSGSGSGAD YSLTISSLDS EDFADYYcVQ YAQLPYTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.305 176.300 0.008 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 0.958 121.526 120.570 -0.003 0.000 2.441 2 I HA 0.194 4.363 4.170 -0.000 0.000 0.287 2 I C -0.047 176.062 176.117 -0.013 0.000 1.049 2 I CA -0.656 60.631 61.300 -0.021 0.000 1.381 2 I CB 0.722 38.690 38.000 -0.053 0.000 1.409 2 I HN 0.150 nan 8.210 nan 0.000 0.523 3 L N 8.370 129.590 121.223 -0.004 0.000 2.264 3 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 3 L C -0.384 176.492 176.870 0.011 0.000 1.044 3 L CA -0.049 54.804 54.840 0.021 0.000 0.807 3 L CB 0.764 42.849 42.059 0.045 0.000 1.192 3 L HN 0.458 nan 8.230 nan 0.000 0.425 4 M N 4.666 124.277 119.600 0.019 0.000 2.055 4 M HA 0.301 4.781 4.480 -0.000 0.000 0.347 4 M C -0.342 176.005 176.300 0.079 0.000 1.123 4 M CA -0.062 55.247 55.300 0.014 0.000 1.035 4 M CB 0.618 33.202 32.600 -0.027 0.000 1.484 4 M HN 0.513 nan 8.290 nan 0.000 0.428 5 T N 3.450 118.074 114.554 0.116 0.000 2.753 5 T HA 0.360 4.710 4.350 -0.000 0.000 0.297 5 T C 0.000 174.791 174.700 0.152 0.000 0.981 5 T CA -0.400 61.784 62.100 0.140 0.000 0.956 5 T CB 1.220 70.186 68.868 0.164 0.000 0.936 5 T HN 0.534 nan 8.240 nan 0.000 0.463 6 Q N 2.117 122.002 119.800 0.141 0.000 2.245 6 Q HA 0.632 4.972 4.340 -0.000 0.000 0.256 6 Q C -1.016 175.062 176.000 0.130 0.000 0.942 6 Q CA -0.481 55.420 55.803 0.163 0.000 0.896 6 Q CB 0.975 29.819 28.738 0.177 0.000 1.272 6 Q HN 0.606 nan 8.270 nan 0.000 0.442 7 S N 3.787 119.566 115.700 0.133 0.000 2.540 7 S HA 0.586 5.056 4.470 -0.000 0.000 0.275 7 S C -2.677 171.965 174.600 0.070 0.000 1.123 7 S CA -0.982 57.269 58.200 0.085 0.000 0.907 7 S CB 1.931 65.170 63.200 0.064 0.000 1.081 7 S HN 0.566 nan 8.310 nan 0.000 0.476 8 P HA 0.296 nan 4.420 nan 0.000 0.279 8 P C 0.536 177.862 177.300 0.042 0.000 1.276 8 P CA -0.543 62.579 63.100 0.036 0.000 0.801 8 P CB 0.552 32.266 31.700 0.023 0.000 1.127 9 S N -0.990 114.730 115.700 0.033 0.000 2.406 9 S HA 0.027 4.497 4.470 -0.000 0.000 0.228 9 S C 0.890 175.508 174.600 0.029 0.000 1.020 9 S CA 0.724 58.942 58.200 0.029 0.000 0.965 9 S CB -0.754 62.459 63.200 0.022 0.000 0.798 9 S HN 0.760 nan 8.310 nan 0.000 0.488 10 S N 0.756 116.475 115.700 0.031 0.000 2.570 10 S HA 0.726 5.196 4.470 -0.000 0.000 0.270 10 S C -0.912 173.719 174.600 0.052 0.000 1.149 10 S CA -1.163 57.066 58.200 0.048 0.000 0.837 10 S CB 1.628 64.855 63.200 0.046 0.000 1.124 10 S HN 0.590 nan 8.310 nan 0.000 0.465 11 M N 0.549 120.196 119.600 0.078 0.000 2.446 11 M HA 0.682 5.161 4.480 -0.000 0.000 0.294 11 M C -1.449 174.935 176.300 0.140 0.000 1.158 11 M CA -0.653 54.695 55.300 0.080 0.000 0.899 11 M CB 2.284 34.912 32.600 0.046 0.000 1.687 11 M HN 0.408 nan 8.290 nan 0.000 0.455 12 S N 2.790 118.580 115.700 0.150 0.000 2.423 12 S HA 0.648 5.118 4.470 -0.000 0.000 0.317 12 S C -0.080 174.636 174.600 0.195 0.000 1.065 12 S CA -0.721 57.611 58.200 0.219 0.000 1.111 12 S CB 0.669 64.021 63.200 0.254 0.000 0.968 12 S HN 0.614 nan 8.310 nan 0.000 0.474 13 V N 0.882 120.951 119.914 0.258 0.000 3.155 13 V HA 0.871 4.991 4.120 -0.000 0.000 0.313 13 V C -0.186 176.094 176.094 0.310 0.000 1.162 13 V CA -0.856 61.570 62.300 0.210 0.000 1.048 13 V CB 1.867 33.755 31.823 0.108 0.000 1.092 13 V HN 0.573 nan 8.190 nan 0.000 0.447 14 S N 0.534 116.368 115.700 0.224 0.000 2.638 14 S HA 0.746 5.216 4.470 -0.000 0.000 0.302 14 S C -0.514 174.228 174.600 0.236 0.000 1.096 14 S CA -0.751 57.579 58.200 0.217 0.000 0.953 14 S CB 1.548 64.803 63.200 0.092 0.000 1.107 14 S HN 0.754 nan 8.310 nan 0.000 0.503 15 L N 1.945 123.300 121.223 0.220 0.000 2.490 15 L HA 0.351 4.691 4.340 -0.000 0.000 0.274 15 L C 1.519 178.429 176.870 0.067 0.000 1.201 15 L CA 0.963 55.904 54.840 0.169 0.000 0.869 15 L CB -0.217 41.920 42.059 0.130 0.000 1.123 15 L HN 1.116 nan 8.230 nan 0.000 0.484 16 G N 1.291 110.105 108.800 0.023 0.000 2.225 16 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.254 16 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.254 16 G C 0.137 175.016 174.900 -0.034 0.000 0.988 16 G CA -0.124 44.969 45.100 -0.012 0.000 0.625 16 G HN 0.608 nan 8.290 nan 0.000 0.527 17 D N 1.001 121.383 120.400 -0.030 0.000 2.382 17 D HA 0.498 5.138 4.640 -0.000 0.000 0.240 17 D C 0.517 176.759 176.300 -0.098 0.000 1.146 17 D CA 0.748 54.718 54.000 -0.050 0.000 0.897 17 D CB 0.822 41.602 40.800 -0.033 0.000 1.197 17 D HN 0.075 nan 8.370 nan 0.000 0.432 18 T N 0.719 115.214 114.554 -0.098 0.000 2.771 18 T HA 0.514 4.864 4.350 -0.000 0.000 0.281 18 T C -0.146 174.475 174.700 -0.131 0.000 0.982 18 T CA -0.678 61.343 62.100 -0.131 0.000 0.978 18 T CB 0.857 69.658 68.868 -0.111 0.000 0.930 18 T HN 0.233 nan 8.240 nan 0.000 0.447 19 V N 0.881 120.689 119.914 -0.177 0.000 3.040 19 V HA 0.945 5.065 4.120 -0.000 0.000 0.312 19 V C -0.532 175.441 176.094 -0.201 0.000 1.115 19 V CA -0.753 61.446 62.300 -0.169 0.000 0.998 19 V CB 2.395 34.107 31.823 -0.184 0.000 1.042 19 V HN 0.734 nan 8.190 nan 0.000 0.433 20 S N 2.869 118.469 115.700 -0.168 0.000 2.521 20 S HA 0.779 5.249 4.470 -0.000 0.000 0.295 20 S C -0.657 173.843 174.600 -0.167 0.000 1.098 20 S CA -0.459 57.628 58.200 -0.188 0.000 0.999 20 S CB 1.447 64.564 63.200 -0.137 0.000 1.034 20 S HN 0.736 nan 8.310 nan 0.000 0.483 21 I N 2.738 123.171 120.570 -0.229 0.000 2.412 21 I HA 0.439 4.609 4.170 -0.000 0.000 0.296 21 I C 0.539 176.633 176.117 -0.038 0.000 0.987 21 I CA -0.323 60.899 61.300 -0.130 0.000 1.180 21 I CB 1.978 39.877 38.000 -0.167 0.000 1.340 21 I HN 0.652 nan 8.210 nan 0.000 0.455 22 T N 2.010 116.634 114.554 0.118 0.000 2.940 22 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 22 T C -0.838 174.074 174.700 0.352 0.000 1.033 22 T CA -0.770 61.466 62.100 0.226 0.000 1.033 22 T CB 1.821 70.767 68.868 0.130 0.000 1.079 22 T HN 0.691 nan 8.240 nan 0.000 0.496 23 c N 2.528 121.360 118.600 0.386 0.000 2.516 23 c HA 0.673 5.243 4.570 -0.000 0.000 0.338 23 c C -1.145 173.099 174.090 0.258 0.000 1.132 23 c CA -0.548 55.960 56.329 0.298 0.000 1.310 23 c CB -0.338 42.294 42.510 0.204 0.000 1.898 23 c HN 1.218 nan 8.230 nan 0.000 0.452 24 H N 3.928 123.063 119.070 0.108 0.000 2.551 24 H HA 0.697 5.253 4.556 -0.000 0.000 0.321 24 H C 0.067 175.430 175.328 0.058 0.000 1.028 24 H CA 0.471 56.564 56.048 0.075 0.000 1.215 24 H CB 1.475 31.265 29.762 0.046 0.000 1.414 24 H HN 0.975 nan 8.280 nan 0.000 0.480 25 A N 2.925 125.503 122.820 -0.404 0.000 2.322 25 A HA 0.285 4.605 4.320 -0.000 0.000 0.269 25 A C 1.248 178.528 177.584 -0.505 0.000 1.094 25 A CA 0.007 51.849 52.037 -0.325 0.000 0.807 25 A CB 0.171 19.067 19.000 -0.172 0.000 1.047 25 A HN 0.964 nan 8.150 nan 0.000 0.487 26 S N 0.041 115.623 115.700 -0.197 0.000 2.561 26 S HA 0.087 4.557 4.470 -0.000 0.000 0.225 26 S C 0.531 175.088 174.600 -0.072 0.000 0.977 26 S CA 0.770 58.922 58.200 -0.080 0.000 0.926 26 S CB -0.510 62.688 63.200 -0.004 0.000 0.769 26 S HN 0.924 nan 8.310 nan 0.000 0.533 27 Q N -0.974 118.764 119.800 -0.104 0.000 2.685 27 Q HA 0.597 4.937 4.340 -0.000 0.000 0.301 27 Q C -0.330 175.628 176.000 -0.069 0.000 0.924 27 Q CA -1.121 54.642 55.803 -0.066 0.000 0.755 27 Q CB 0.484 29.202 28.738 -0.034 0.000 1.470 27 Q HN 0.104 nan 8.270 nan 0.000 0.434 28 G N 0.979 109.756 108.800 -0.038 0.000 2.305 28 G HA2 0.360 4.320 3.960 -0.000 0.000 0.243 28 G HA3 0.360 4.320 3.960 -0.000 0.000 0.243 28 G C 0.481 175.372 174.900 -0.015 0.000 1.288 28 G CA -0.213 44.879 45.100 -0.015 0.000 0.901 28 G HN 0.687 nan 8.290 nan 0.000 0.516 29 I N 0.092 120.665 120.570 0.005 0.000 4.050 29 I HA 0.226 4.395 4.170 -0.000 0.000 0.327 29 I C 1.076 177.158 176.117 -0.058 0.000 1.473 29 I CA 0.147 61.408 61.300 -0.065 0.000 1.124 29 I CB 0.221 38.117 38.000 -0.174 0.000 1.129 29 I HN 0.548 nan 8.210 nan 0.000 0.428 30 S N 0.481 116.201 115.700 0.033 0.000 3.280 30 S HA -0.304 4.166 4.470 -0.000 0.000 0.349 30 S C 0.669 175.238 174.600 -0.052 0.000 0.936 30 S CA 0.628 58.851 58.200 0.038 0.000 1.301 30 S CB -2.453 60.773 63.200 0.042 0.000 0.907 30 S HN 0.931 nan 8.310 nan 0.000 0.516 31 S N -0.872 114.750 115.700 -0.130 0.000 3.261 31 S HA -0.191 4.279 4.470 -0.000 0.000 0.287 31 S C 0.251 174.539 174.600 -0.521 0.000 1.281 31 S CA 0.943 58.873 58.200 -0.450 0.000 1.053 31 S CB -1.548 61.277 63.200 -0.625 0.000 1.251 31 S HN 0.947 nan 8.310 nan 0.000 0.659 32 N N 1.249 119.703 118.700 -0.410 0.000 3.254 32 N HA 0.395 5.135 4.740 -0.000 0.000 0.308 32 N C -0.408 174.435 175.510 -1.111 0.000 1.281 32 N CA 0.304 53.013 53.050 -0.570 0.000 1.212 32 N CB 0.108 38.361 38.487 -0.390 0.000 1.478 32 N HN 0.653 nan 8.380 nan 0.000 0.548 33 I N -0.777 119.232 120.570 -0.934 0.000 2.647 33 I HA 0.552 4.722 4.170 -0.000 0.000 0.295 33 I C -0.464 175.358 176.117 -0.491 0.000 1.078 33 I CA -0.818 59.967 61.300 -0.858 0.000 1.048 33 I CB 1.981 39.409 38.000 -0.954 0.000 1.239 33 I HN 0.123 nan 8.210 nan 0.000 0.421 34 G N 5.000 113.584 108.800 -0.360 0.000 2.481 34 G HA2 0.563 4.523 3.960 -0.000 0.000 0.315 34 G HA3 0.563 4.523 3.960 -0.000 0.000 0.315 34 G C -2.346 172.397 174.900 -0.262 0.000 1.231 34 G CA -0.485 44.576 45.100 -0.064 0.000 0.968 34 G HN 0.609 nan 8.290 nan 0.000 0.482 35 W N 0.459 121.842 121.300 0.138 0.000 2.632 35 W HA 0.696 5.356 4.660 -0.000 0.000 0.328 35 W C -0.361 176.292 176.519 0.223 0.000 1.044 35 W CA -0.679 56.776 57.345 0.182 0.000 1.225 35 W CB 2.154 31.709 29.460 0.159 0.000 1.396 35 W HN 0.182 nan 8.180 nan 0.000 0.499 36 L N 2.116 123.677 121.223 0.563 0.000 2.370 36 L HA 0.524 4.864 4.340 -0.000 0.000 0.266 36 L C -0.406 176.747 176.870 0.472 0.000 1.002 36 L CA -1.148 53.978 54.840 0.476 0.000 0.818 36 L CB 2.195 44.559 42.059 0.508 0.000 1.325 36 L HN 0.359 nan 8.230 nan 0.000 0.418 37 Q N 2.422 122.381 119.800 0.265 0.000 2.340 37 Q HA 0.406 4.746 4.340 -0.000 0.000 0.268 37 Q C -1.494 174.433 176.000 -0.122 0.000 1.031 37 Q CA -0.627 55.142 55.803 -0.057 0.000 0.804 37 Q CB 2.401 31.043 28.738 -0.160 0.000 1.286 37 Q HN 0.608 nan 8.270 nan 0.000 0.448 38 Q N 3.792 123.417 119.800 -0.292 0.000 2.320 38 Q HA 0.344 4.684 4.340 -0.000 0.000 0.268 38 Q C -1.302 174.520 176.000 -0.296 0.000 1.023 38 Q CA -0.526 55.002 55.803 -0.458 0.000 0.744 38 Q CB 1.293 29.528 28.738 -0.838 0.000 1.246 38 Q HN 0.479 nan 8.270 nan 0.000 0.462 39 K N 3.713 123.984 120.400 -0.215 0.000 2.168 39 K HA 0.316 4.636 4.320 -0.000 0.000 0.258 39 K C -2.384 174.159 176.600 -0.096 0.000 1.010 39 K CA -1.780 54.435 56.287 -0.119 0.000 0.929 39 K CB 0.332 32.793 32.500 -0.064 0.000 0.998 39 K HN 0.445 nan 8.250 nan 0.000 0.479 40 P HA -0.121 nan 4.420 nan 0.000 0.255 40 P C 0.449 177.730 177.300 -0.033 0.000 1.161 40 P CA 1.192 64.279 63.100 -0.023 0.000 0.768 40 P CB 0.066 31.769 31.700 0.006 0.000 0.746 41 G N 1.566 110.343 108.800 -0.038 0.000 2.168 41 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.263 41 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.263 41 G C 0.338 175.209 174.900 -0.047 0.000 0.977 41 G CA 0.471 45.552 45.100 -0.031 0.000 0.659 41 G HN 0.503 nan 8.290 nan 0.000 0.533 42 K N -0.215 120.135 120.400 -0.082 0.000 2.288 42 K HA 0.814 5.134 4.320 -0.000 0.000 0.234 42 K C 0.937 177.450 176.600 -0.144 0.000 1.037 42 K CA 0.066 56.300 56.287 -0.088 0.000 0.914 42 K CB 1.240 33.691 32.500 -0.082 0.000 1.197 42 K HN 0.157 nan 8.250 nan 0.000 0.471 43 S N -0.680 114.959 115.700 -0.102 0.000 2.481 43 S HA 0.496 4.966 4.470 -0.000 0.000 0.267 43 S C -0.633 173.849 174.600 -0.196 0.000 1.174 43 S CA -0.503 57.650 58.200 -0.079 0.000 1.027 43 S CB 0.062 63.295 63.200 0.055 0.000 1.117 43 S HN 0.246 nan 8.310 nan 0.000 0.495 44 F N 1.108 121.046 119.950 -0.019 0.000 2.432 44 F HA 0.586 5.113 4.527 -0.000 0.000 0.329 44 F C 0.500 176.301 175.800 0.002 0.000 1.076 44 F CA -0.573 57.423 58.000 -0.008 0.000 1.018 44 F CB 1.386 40.378 39.000 -0.013 0.000 1.201 44 F HN 0.238 nan 8.300 nan 0.000 0.489 45 M N 1.784 121.490 119.600 0.176 0.000 2.326 45 M HA 0.356 4.835 4.480 -0.000 0.000 0.306 45 M C -0.033 176.352 176.300 0.140 0.000 1.054 45 M CA -0.643 54.724 55.300 0.111 0.000 0.922 45 M CB 1.683 34.303 32.600 0.033 0.000 1.632 45 M HN 0.691 nan 8.290 nan 0.000 0.436 46 G N 2.624 111.498 108.800 0.124 0.000 2.380 46 G HA2 0.497 4.457 3.960 -0.000 0.000 0.262 46 G HA3 0.497 4.457 3.960 -0.000 0.000 0.262 46 G C 0.504 175.472 174.900 0.112 0.000 1.243 46 G CA -0.374 44.813 45.100 0.145 0.000 0.865 46 G HN 0.790 nan 8.290 nan 0.000 0.513 47 L N 2.090 123.400 121.223 0.145 0.000 2.356 47 L HA 0.360 4.700 4.340 -0.000 0.000 0.193 47 L C 0.441 177.405 176.870 0.156 0.000 1.087 47 L CA 0.378 55.252 54.840 0.056 0.000 0.817 47 L CB -0.066 42.001 42.059 0.014 0.000 1.035 47 L HN 0.313 nan 8.230 nan 0.000 0.482 48 I N -0.570 120.163 120.570 0.271 0.000 2.689 48 I HA 0.296 4.466 4.170 -0.000 0.000 0.299 48 I C -1.065 175.250 176.117 0.331 0.000 1.059 48 I CA -0.671 60.789 61.300 0.267 0.000 1.055 48 I CB 1.854 40.060 38.000 0.343 0.000 1.243 48 I HN 0.031 nan 8.210 nan 0.000 0.425 49 Y N 2.790 123.203 120.300 0.189 0.000 2.512 49 Y HA 0.518 5.068 4.550 -0.000 0.000 0.348 49 Y C -0.126 175.938 175.900 0.274 0.000 0.990 49 Y CA -1.746 56.486 58.100 0.221 0.000 1.033 49 Y CB 0.617 39.176 38.460 0.165 0.000 1.259 49 Y HN 0.525 nan 8.280 nan 0.000 0.461 50 Y N 2.862 123.303 120.300 0.235 0.000 3.108 50 Y HA -0.135 4.415 4.550 -0.000 0.000 0.208 50 Y C 1.201 177.067 175.900 -0.056 0.000 1.245 50 Y CA 1.990 60.126 58.100 0.060 0.000 1.171 50 Y CB -1.013 37.526 38.460 0.131 0.000 1.331 50 Y HN 1.654 nan 8.280 nan 0.000 0.534 51 G N -0.788 107.922 108.800 -0.149 0.000 2.640 51 G HA2 -0.396 3.564 3.960 -0.000 0.000 0.226 51 G HA3 -0.396 3.564 3.960 -0.000 0.000 0.226 51 G C 1.009 175.915 174.900 0.010 0.000 1.222 51 G CA 1.154 46.166 45.100 -0.146 0.000 0.729 51 G HN 1.580 nan 8.290 nan 0.000 0.516 52 T N -2.372 112.145 114.554 -0.061 0.000 3.046 52 T HA 0.294 4.644 4.350 -0.000 0.000 0.270 52 T C 0.310 174.955 174.700 -0.092 0.000 0.920 52 T CA 0.497 62.575 62.100 -0.037 0.000 0.874 52 T CB 0.172 69.015 68.868 -0.042 0.000 1.214 52 T HN 0.412 nan 8.240 nan 0.000 0.536 53 N N 2.593 121.146 118.700 -0.245 0.000 2.411 53 N HA 0.333 5.073 4.740 -0.000 0.000 0.259 53 N C -0.869 174.435 175.510 -0.343 0.000 1.103 53 N CA -0.379 52.413 53.050 -0.429 0.000 0.954 53 N CB 1.310 39.220 38.487 -0.962 0.000 1.085 53 N HN 0.167 nan 8.380 nan 0.000 0.485 54 L N 2.598 123.771 121.223 -0.083 0.000 2.513 54 L HA 0.012 4.352 4.340 -0.000 0.000 0.272 54 L C 0.531 177.515 176.870 0.191 0.000 1.187 54 L CA 0.220 55.096 54.840 0.060 0.000 0.895 54 L CB 0.370 42.477 42.059 0.080 0.000 1.147 54 L HN 0.238 nan 8.230 nan 0.000 0.483 55 V N 3.594 123.673 119.914 0.274 0.000 2.788 55 V HA -0.086 4.033 4.120 -0.000 0.000 0.307 55 V C 0.339 176.535 176.094 0.170 0.000 1.069 55 V CA -0.441 62.033 62.300 0.289 0.000 1.173 55 V CB 0.180 32.119 31.823 0.193 0.000 0.925 55 V HN 0.659 nan 8.190 nan 0.000 0.492 56 D N 3.327 123.812 120.400 0.142 0.000 2.525 56 D HA 0.297 4.937 4.640 -0.000 0.000 0.235 56 D C 1.170 177.514 176.300 0.072 0.000 1.137 56 D CA 1.606 55.662 54.000 0.095 0.000 0.868 56 D CB 0.731 41.571 40.800 0.067 0.000 1.180 56 D HN 0.959 nan 8.370 nan 0.000 0.465 57 G N 1.002 109.842 108.800 0.067 0.000 2.268 57 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.240 57 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.240 57 G C 0.460 175.397 174.900 0.062 0.000 1.010 57 G CA 0.135 45.269 45.100 0.057 0.000 0.618 57 G HN 0.560 nan 8.290 nan 0.000 0.516 58 V N 3.480 123.432 119.914 0.063 0.000 2.655 58 V HA 0.362 4.482 4.120 -0.000 0.000 0.300 58 V C -1.044 175.125 176.094 0.126 0.000 1.044 58 V CA -0.586 61.747 62.300 0.055 0.000 1.095 58 V CB 0.975 32.804 31.823 0.010 0.000 0.952 58 V HN 0.257 nan 8.190 nan 0.000 0.485 59 P HA 0.103 nan 4.420 nan 0.000 0.269 59 P C 0.792 178.235 177.300 0.238 0.000 1.209 59 P CA -0.112 63.123 63.100 0.225 0.000 0.776 59 P CB 0.503 32.371 31.700 0.280 0.000 0.876 60 S N 2.638 118.415 115.700 0.129 0.000 2.469 60 S HA -0.208 4.262 4.470 -0.000 0.000 0.238 60 S C 1.533 176.162 174.600 0.049 0.000 0.998 60 S CA 0.711 58.962 58.200 0.086 0.000 0.957 60 S CB -0.752 62.475 63.200 0.045 0.000 0.764 60 S HN 0.584 nan 8.310 nan 0.000 0.514 61 R N 0.073 120.575 120.500 0.004 0.000 2.237 61 R HA 0.127 4.467 4.340 -0.000 0.000 0.219 61 R C -0.374 175.753 176.300 -0.288 0.000 1.080 61 R CA 0.336 56.341 56.100 -0.159 0.000 0.995 61 R CB -0.603 29.549 30.300 -0.247 0.000 0.875 61 R HN 0.402 nan 8.270 nan 0.000 0.462 62 F N 1.968 121.889 119.950 -0.048 0.000 2.396 62 F HA 0.297 4.824 4.527 -0.000 0.000 0.343 62 F C 0.445 176.200 175.800 -0.075 0.000 1.104 62 F CA -0.265 57.689 58.000 -0.077 0.000 1.161 62 F CB 1.569 40.550 39.000 -0.032 0.000 1.146 62 F HN 0.087 nan 8.300 nan 0.000 0.522 63 S N 1.103 116.824 115.700 0.035 0.000 2.541 63 S HA 0.847 5.317 4.470 -0.000 0.000 0.271 63 S C -0.701 173.859 174.600 -0.066 0.000 1.133 63 S CA -0.905 57.292 58.200 -0.005 0.000 0.876 63 S CB 1.520 64.702 63.200 -0.031 0.000 1.105 63 S HN 0.921 nan 8.310 nan 0.000 0.470 64 G N 0.564 109.353 108.800 -0.018 0.000 2.417 64 G HA2 0.748 4.708 3.960 -0.000 0.000 0.334 64 G HA3 0.748 4.708 3.960 -0.000 0.000 0.334 64 G C -0.461 174.468 174.900 0.049 0.000 1.150 64 G CA -0.392 44.717 45.100 0.015 0.000 0.923 64 G HN 1.617 nan 8.290 nan 0.000 0.485 65 S N -0.713 115.050 115.700 0.105 0.000 2.656 65 S HA 0.955 5.425 4.470 -0.000 0.000 0.273 65 S C -0.043 174.663 174.600 0.178 0.000 1.168 65 S CA 0.147 58.403 58.200 0.092 0.000 0.817 65 S CB 1.618 64.829 63.200 0.019 0.000 1.146 65 S HN 2.616 nan 8.310 nan 0.000 0.475 66 G N -0.033 108.802 108.800 0.059 0.000 2.408 66 G HA2 0.464 4.424 3.960 -0.000 0.000 0.682 66 G HA3 0.464 4.424 3.960 -0.000 0.000 0.682 66 G C -0.519 174.255 174.900 -0.209 0.000 1.303 66 G CA 0.232 45.249 45.100 -0.139 0.000 0.966 66 G HN 2.442 nan 8.290 nan 0.000 0.560 67 S N -1.782 113.563 115.700 -0.593 0.000 2.636 67 S HA 0.924 5.394 4.470 -0.000 0.000 0.266 67 S C 1.262 175.608 174.600 -0.423 0.000 1.147 67 S CA 0.678 58.689 58.200 -0.315 0.000 0.815 67 S CB 1.120 64.249 63.200 -0.120 0.000 1.119 67 S HN 3.065 nan 8.310 nan 0.000 0.470 68 G N 1.612 110.344 108.800 -0.113 0.000 2.646 68 G HA2 -0.039 3.920 3.960 -0.000 0.000 0.324 68 G HA3 -0.039 3.920 3.960 -0.000 0.000 0.324 68 G C 0.861 175.736 174.900 -0.041 0.000 1.195 68 G CA 1.375 46.433 45.100 -0.071 0.000 0.976 68 G HN 2.175 nan 8.290 nan 0.000 0.546 69 A N -0.193 122.546 122.820 -0.136 0.000 2.508 69 A HA 0.541 4.861 4.320 -0.000 0.000 0.257 69 A C 0.219 177.704 177.584 -0.165 0.000 1.226 69 A CA 0.951 52.922 52.037 -0.110 0.000 0.947 69 A CB 0.436 19.322 19.000 -0.191 0.000 1.079 69 A HN 0.494 nan 8.150 nan 0.000 0.531 70 D N -0.609 119.538 120.400 -0.422 0.000 2.696 70 D HA 0.532 5.172 4.640 -0.000 0.000 0.251 70 D C -1.671 174.240 176.300 -0.649 0.000 1.188 70 D CA 0.140 53.968 54.000 -0.286 0.000 0.876 70 D CB 1.456 42.197 40.800 -0.099 0.000 1.334 70 D HN 0.231 nan 8.370 nan 0.000 0.540 71 Y N -0.108 120.256 120.300 0.107 0.000 2.581 71 Y HA 0.481 5.031 4.550 -0.000 0.000 0.345 71 Y C 0.061 176.135 175.900 0.289 0.000 1.036 71 Y CA -0.691 57.517 58.100 0.180 0.000 1.042 71 Y CB 2.380 40.952 38.460 0.185 0.000 1.289 71 Y HN 0.095 nan 8.280 nan 0.000 0.471 72 S N 1.805 117.737 115.700 0.387 0.000 2.541 72 S HA 0.578 5.048 4.470 -0.000 0.000 0.280 72 S C -1.977 172.503 174.600 -0.200 0.000 1.112 72 S CA -0.622 57.647 58.200 0.115 0.000 0.925 72 S CB 1.975 65.176 63.200 0.001 0.000 1.067 72 S HN 0.502 nan 8.310 nan 0.000 0.479 73 L N 2.765 123.536 121.223 -0.753 0.000 2.313 73 L HA 0.696 5.035 4.340 -0.000 0.000 0.283 73 L C -0.677 175.877 176.870 -0.526 0.000 1.013 73 L CA 0.358 54.618 54.840 -0.966 0.000 0.816 73 L CB 1.296 42.305 42.059 -1.750 0.000 1.236 73 L HN 0.647 nan 8.230 nan 0.000 0.419 74 T N 6.523 120.867 114.554 -0.350 0.000 2.792 74 T HA 0.605 4.955 4.350 -0.000 0.000 0.280 74 T C -0.180 174.338 174.700 -0.304 0.000 0.990 74 T CA -0.137 61.795 62.100 -0.280 0.000 0.960 74 T CB 0.809 69.560 68.868 -0.194 0.000 0.939 74 T HN 0.431 nan 8.240 nan 0.000 0.439 75 I N 2.422 122.766 120.570 -0.376 0.000 2.354 75 I HA 0.373 4.543 4.170 -0.000 0.000 0.292 75 I C 0.211 176.109 176.117 -0.366 0.000 0.989 75 I CA -0.606 60.388 61.300 -0.510 0.000 1.188 75 I CB 1.578 39.197 38.000 -0.635 0.000 1.342 75 I HN 0.483 nan 8.210 nan 0.000 0.457 76 S N 3.693 119.193 115.700 -0.332 0.000 2.437 76 S HA 0.318 4.788 4.470 -0.000 0.000 0.305 76 S C 0.130 174.606 174.600 -0.207 0.000 1.109 76 S CA -0.487 57.580 58.200 -0.221 0.000 1.099 76 S CB 1.353 64.455 63.200 -0.164 0.000 1.004 76 S HN 0.735 nan 8.310 nan 0.000 0.475 77 S N 2.599 118.204 115.700 -0.157 0.000 3.681 77 S HA -0.144 4.326 4.470 -0.000 0.000 0.473 77 S C 0.035 174.551 174.600 -0.141 0.000 0.830 77 S CA -0.300 57.829 58.200 -0.118 0.000 1.355 77 S CB -1.428 61.718 63.200 -0.090 0.000 0.892 77 S HN 0.658 nan 8.310 nan 0.000 0.649 78 L N 2.748 123.879 121.223 -0.153 0.000 2.540 78 L HA 0.115 4.455 4.340 -0.000 0.000 0.276 78 L C 0.852 177.684 176.870 -0.063 0.000 1.212 78 L CA 0.268 54.999 54.840 -0.180 0.000 0.893 78 L CB 0.220 42.130 42.059 -0.249 0.000 1.138 78 L HN 0.586 nan 8.230 nan 0.000 0.491 79 D N 0.660 121.031 120.400 -0.048 0.000 2.294 79 D HA 0.133 4.773 4.640 -0.000 0.000 0.250 79 D C 1.113 177.506 176.300 0.155 0.000 1.058 79 D CA -0.061 53.968 54.000 0.050 0.000 0.950 79 D CB 1.435 42.262 40.800 0.046 0.000 1.158 79 D HN 0.498 nan 8.370 nan 0.000 0.453 80 S N 1.358 117.180 115.700 0.203 0.000 2.419 80 S HA -0.223 4.247 4.470 -0.000 0.000 0.235 80 S C 1.222 176.007 174.600 0.309 0.000 1.019 80 S CA 1.094 59.471 58.200 0.295 0.000 0.982 80 S CB -0.435 62.849 63.200 0.141 0.000 0.789 80 S HN 0.645 nan 8.310 nan 0.000 0.490 81 E N 0.902 121.221 120.200 0.197 0.000 2.482 81 E HA -0.010 4.340 4.350 -0.000 0.000 0.196 81 E C 0.641 177.358 176.600 0.195 0.000 1.047 81 E CA 0.573 57.076 56.400 0.171 0.000 0.869 81 E CB -0.059 29.720 29.700 0.131 0.000 0.836 81 E HN 0.567 nan 8.360 nan 0.000 0.520 82 D N -0.007 120.498 120.400 0.175 0.000 2.349 82 D HA -0.017 4.623 4.640 -0.000 0.000 0.215 82 D C -0.271 176.070 176.300 0.068 0.000 1.016 82 D CA 0.301 54.393 54.000 0.153 0.000 0.870 82 D CB 0.017 40.798 40.800 -0.033 0.000 0.917 82 D HN 0.092 nan 8.370 nan 0.000 0.524 83 F N 1.420 121.465 119.950 0.157 0.000 2.541 83 F HA 0.399 4.926 4.527 -0.000 0.000 0.347 83 F C 0.860 176.716 175.800 0.094 0.000 1.242 83 F CA -0.277 57.805 58.000 0.136 0.000 1.123 83 F CB 0.294 39.343 39.000 0.081 0.000 1.354 83 F HN -0.181 nan 8.300 nan 0.000 0.621 84 A N 1.941 124.872 122.820 0.185 0.000 2.515 84 A HA 0.593 4.913 4.320 -0.000 0.000 0.299 84 A C -1.410 176.109 177.584 -0.108 0.000 1.179 84 A CA -1.030 50.987 52.037 -0.032 0.000 0.656 84 A CB 1.015 19.880 19.000 -0.225 0.000 1.306 84 A HN 0.267 nan 8.150 nan 0.000 0.459 85 D N -0.089 120.181 120.400 -0.217 0.000 2.225 85 D HA 0.595 5.234 4.640 -0.000 0.000 0.249 85 D C -1.455 174.610 176.300 -0.391 0.000 1.052 85 D CA 0.870 54.767 54.000 -0.172 0.000 0.909 85 D CB 0.906 41.683 40.800 -0.039 0.000 1.186 85 D HN 0.349 nan 8.370 nan 0.000 0.431 86 Y N 0.506 120.777 120.300 -0.048 0.000 2.442 86 Y HA 0.403 4.953 4.550 -0.000 0.000 0.344 86 Y C -0.689 175.224 175.900 0.023 0.000 0.976 86 Y CA -0.891 57.285 58.100 0.126 0.000 1.040 86 Y CB 1.540 40.089 38.460 0.149 0.000 1.228 86 Y HN 0.240 nan 8.280 nan 0.000 0.451 87 Y N 1.054 121.666 120.300 0.519 0.000 2.512 87 Y HA 0.568 5.118 4.550 -0.000 0.000 0.348 87 Y C -0.091 176.008 175.900 0.331 0.000 0.990 87 Y CA -1.396 56.956 58.100 0.420 0.000 1.033 87 Y CB 1.532 40.216 38.460 0.374 0.000 1.259 87 Y HN 0.749 nan 8.280 nan 0.000 0.461 88 c N 1.083 119.781 118.600 0.163 0.000 2.398 88 c HA 0.891 5.461 4.570 -0.000 0.000 0.364 88 c C -0.121 173.863 174.090 -0.178 0.000 1.219 88 c CA -1.022 55.049 56.329 -0.430 0.000 2.312 88 c CB 0.877 42.804 42.510 -0.971 0.000 2.428 88 c HN 0.727 nan 8.230 nan 0.000 0.564 89 V N 3.186 122.879 119.914 -0.368 0.000 2.760 89 V HA 0.678 4.798 4.120 -0.000 0.000 0.309 89 V C -1.011 174.760 176.094 -0.539 0.000 1.077 89 V CA -0.086 61.915 62.300 -0.497 0.000 0.910 89 V CB 2.179 33.645 31.823 -0.595 0.000 1.008 89 V HN 1.190 nan 8.190 nan 0.000 0.424 90 Q N 5.137 124.608 119.800 -0.549 0.000 2.274 90 Q HA 0.581 4.921 4.340 -0.000 0.000 0.260 90 Q C -0.976 174.645 176.000 -0.632 0.000 0.974 90 Q CA -0.285 55.158 55.803 -0.600 0.000 0.876 90 Q CB 1.433 29.913 28.738 -0.429 0.000 1.297 90 Q HN 0.886 nan 8.270 nan 0.000 0.446 91 Y N -0.220 119.700 120.300 -0.634 0.000 2.696 91 Y HA 0.726 5.276 4.550 -0.000 0.000 0.255 91 Y C 0.954 176.668 175.900 -0.311 0.000 1.103 91 Y CA -0.504 57.071 58.100 -0.875 0.000 1.126 91 Y CB -0.184 37.456 38.460 -1.366 0.000 1.197 91 Y HN 0.694 nan 8.280 nan 0.000 0.574 92 A N 0.369 123.049 122.820 -0.234 0.000 1.929 92 A HA 0.033 4.353 4.320 -0.000 0.000 0.216 92 A C 0.971 178.560 177.584 0.009 0.000 1.176 92 A CA 1.160 53.139 52.037 -0.097 0.000 0.628 92 A CB -0.065 18.857 19.000 -0.130 0.000 0.816 92 A HN 0.580 nan 8.150 nan 0.000 0.444 93 Q N -1.175 118.642 119.800 0.029 0.000 2.423 93 Q HA 0.575 4.915 4.340 -0.000 0.000 0.278 93 Q C -1.875 174.235 176.000 0.183 0.000 1.097 93 Q CA -1.048 54.806 55.803 0.086 0.000 0.809 93 Q CB 1.972 30.731 28.738 0.035 0.000 1.391 93 Q HN 0.223 nan 8.270 nan 0.000 0.428 94 L N 2.923 124.232 121.223 0.144 0.000 2.326 94 L HA 0.409 4.749 4.340 -0.000 0.000 0.278 94 L C -1.909 174.989 176.870 0.047 0.000 1.092 94 L CA -1.451 53.442 54.840 0.088 0.000 0.810 94 L CB -0.156 41.895 42.059 -0.013 0.000 1.153 94 L HN 0.458 nan 8.230 nan 0.000 0.439 95 P HA 0.114 nan 4.420 nan 0.000 0.275 95 P C -0.950 176.437 177.300 0.146 0.000 1.227 95 P CA -0.453 62.669 63.100 0.038 0.000 0.781 95 P CB 0.323 32.039 31.700 0.027 0.000 0.906 96 Y N 1.190 121.456 120.300 -0.056 0.000 2.712 96 Y HA 0.178 4.728 4.550 -0.000 0.000 0.333 96 Y C 1.518 177.310 175.900 -0.181 0.000 1.225 96 Y CA -0.080 57.938 58.100 -0.138 0.000 1.499 96 Y CB -0.335 38.026 38.460 -0.165 0.000 1.288 96 Y HN 0.361 nan 8.280 nan 0.000 0.575 97 T N 0.713 115.178 114.554 -0.149 0.000 2.900 97 T HA 0.764 5.114 4.350 -0.000 0.000 0.295 97 T C -0.962 173.544 174.700 -0.324 0.000 1.044 97 T CA -0.887 61.143 62.100 -0.117 0.000 0.995 97 T CB 1.440 70.295 68.868 -0.022 0.000 1.072 97 T HN 0.167 nan 8.240 nan 0.000 0.473 98 F N 0.396 120.351 119.950 0.008 0.000 2.507 98 F HA 0.706 5.233 4.527 -0.000 0.000 0.327 98 F C 1.260 177.096 175.800 0.061 0.000 1.068 98 F CA -0.578 57.432 58.000 0.017 0.000 0.965 98 F CB 1.554 40.560 39.000 0.009 0.000 1.192 98 F HN 0.999 nan 8.300 nan 0.000 0.476 99 G N 0.024 108.990 108.800 0.277 0.000 2.634 99 G HA2 0.376 4.336 3.960 -0.000 0.000 0.255 99 G HA3 0.376 4.336 3.960 -0.000 0.000 0.255 99 G C 0.937 176.043 174.900 0.342 0.000 1.205 99 G CA -0.235 45.009 45.100 0.241 0.000 0.884 99 G HN 0.928 nan 8.290 nan 0.000 0.549 100 G N -1.374 107.570 108.800 0.240 0.000 2.650 100 G HA2 0.474 4.434 3.960 -0.000 0.000 0.214 100 G HA3 0.474 4.434 3.960 -0.000 0.000 0.214 100 G C 0.950 175.964 174.900 0.189 0.000 1.136 100 G CA 0.940 46.176 45.100 0.227 0.000 0.789 100 G HN 1.968 nan 8.290 nan 0.000 0.536 101 G N -1.870 106.952 108.800 0.036 0.000 2.650 101 G HA2 0.200 4.160 3.960 -0.000 0.000 0.686 101 G HA3 0.200 4.160 3.960 -0.000 0.000 0.686 101 G C -0.653 174.153 174.900 -0.156 0.000 1.205 101 G CA -0.410 44.425 45.100 -0.441 0.000 0.781 101 G HN 0.582 nan 8.290 nan 0.000 0.648 102 T N 1.597 116.073 114.554 -0.131 0.000 2.848 102 T HA 0.591 4.941 4.350 -0.000 0.000 0.285 102 T C 0.016 174.751 174.700 0.057 0.000 0.995 102 T CA -0.618 61.493 62.100 0.019 0.000 0.970 102 T CB 1.847 70.769 68.868 0.090 0.000 0.976 102 T HN 0.696 nan 8.240 nan 0.000 0.441 103 K N 3.381 123.822 120.400 0.069 0.000 2.240 103 K HA 0.488 4.808 4.320 -0.000 0.000 0.271 103 K C -0.991 175.708 176.600 0.164 0.000 1.018 103 K CA -0.786 55.569 56.287 0.114 0.000 0.874 103 K CB 0.529 33.084 32.500 0.092 0.000 1.098 103 K HN 0.272 nan 8.250 nan 0.000 0.458 104 L N 3.699 125.057 121.223 0.225 0.000 2.305 104 L HA 0.300 4.640 4.340 -0.000 0.000 0.281 104 L C 0.176 177.303 176.870 0.429 0.000 1.085 104 L CA 0.482 55.465 54.840 0.238 0.000 0.813 104 L CB 1.073 43.184 42.059 0.086 0.000 1.157 104 L HN 0.673 nan 8.230 nan 0.000 0.436 105 E N 3.592 124.069 120.200 0.461 0.000 2.317 105 E HA 0.397 4.747 4.350 -0.000 0.000 0.270 105 E C -1.070 175.752 176.600 0.370 0.000 0.885 105 E CA -0.767 55.878 56.400 0.408 0.000 0.760 105 E CB 1.795 31.688 29.700 0.321 0.000 1.227 105 E HN 0.417 nan 8.360 nan 0.000 0.434 106 I N 3.308 123.884 120.570 0.009 0.000 2.471 106 I HA 0.058 4.228 4.170 -0.000 0.000 0.286 106 I C 0.475 176.592 176.117 0.001 0.000 1.079 106 I CA -0.246 60.927 61.300 -0.212 0.000 1.398 106 I CB 0.436 38.133 38.000 -0.506 0.000 1.403 106 I HN 0.244 nan 8.210 nan 0.000 0.530 107 K N 7.984 128.407 120.400 0.038 0.000 2.298 107 K HA 0.378 4.697 4.320 -0.000 0.000 0.280 107 K C -0.389 176.084 176.600 -0.212 0.000 1.032 107 K CA -0.023 56.279 56.287 0.026 0.000 0.958 107 K CB 0.680 33.233 32.500 0.089 0.000 0.978 107 K HN 0.749 nan 8.250 nan 0.000 0.472 108 R N 1.723 121.937 120.500 -0.477 0.000 2.747 108 R HA 0.724 5.064 4.340 -0.000 0.000 0.272 108 R C -1.212 174.890 176.300 -0.329 0.000 1.032 108 R CA -1.036 54.788 56.100 -0.461 0.000 0.896 108 R CB 0.414 30.370 30.300 -0.573 0.000 1.253 108 R HN 0.483 nan 8.270 nan 0.000 0.461 109 A N 0.935 123.663 122.820 -0.153 0.000 2.425 109 A HA 0.225 4.545 4.320 -0.000 0.000 0.242 109 A C -0.565 177.096 177.584 0.128 0.000 1.077 109 A CA -0.142 51.900 52.037 0.008 0.000 0.781 109 A CB -0.123 18.884 19.000 0.011 0.000 1.020 109 A HN 0.647 nan 8.150 nan 0.000 0.494 110 D N 0.282 120.823 120.400 0.235 0.000 2.423 110 D HA 0.462 5.102 4.640 -0.000 0.000 0.238 110 D C 0.088 176.547 176.300 0.265 0.000 1.142 110 D CA 1.372 55.576 54.000 0.340 0.000 0.884 110 D CB 1.004 41.957 40.800 0.255 0.000 1.199 110 D HN 0.765 nan 8.370 nan 0.000 0.438 111 A N 0.806 123.824 122.820 0.329 0.000 2.427 111 A HA 0.673 4.993 4.320 -0.000 0.000 0.298 111 A C -0.490 177.204 177.584 0.185 0.000 1.036 111 A CA -0.696 51.472 52.037 0.218 0.000 0.701 111 A CB 1.448 20.556 19.000 0.180 0.000 1.250 111 A HN 0.548 nan 8.150 nan 0.000 0.412 112 A N 3.528 126.417 122.820 0.114 0.000 2.351 112 A HA 0.728 5.047 4.320 -0.000 0.000 0.257 112 A C -2.197 175.400 177.584 0.021 0.000 1.087 112 A CA -1.232 50.820 52.037 0.025 0.000 0.798 112 A CB -0.354 18.678 19.000 0.053 0.000 1.033 112 A HN 0.607 nan 8.150 nan 0.000 0.488 113 P HA 0.192 nan 4.420 nan 0.000 0.274 113 P C -0.524 176.822 177.300 0.076 0.000 1.231 113 P CA 0.019 63.176 63.100 0.096 0.000 0.790 113 P CB 0.523 32.222 31.700 -0.002 0.000 0.951 114 T N 1.565 116.187 114.554 0.113 0.000 2.762 114 T HA 0.267 4.617 4.350 -0.000 0.000 0.303 114 T C 0.207 174.975 174.700 0.114 0.000 0.977 114 T CA -0.326 61.829 62.100 0.091 0.000 0.961 114 T CB -0.043 68.877 68.868 0.086 0.000 0.944 114 T HN 0.074 nan 8.240 nan 0.000 0.481 115 V N 3.761 123.721 119.914 0.076 0.000 2.498 115 V HA 0.452 4.572 4.120 -0.000 0.000 0.279 115 V C 0.331 176.473 176.094 0.080 0.000 1.048 115 V CA -0.431 61.915 62.300 0.076 0.000 0.967 115 V CB 1.379 33.205 31.823 0.005 0.000 0.988 115 V HN 0.876 nan 8.190 nan 0.000 0.473 116 S N 5.027 120.813 115.700 0.143 0.000 2.557 116 S HA 0.640 5.110 4.470 -0.000 0.000 0.291 116 S C -0.590 174.012 174.600 0.004 0.000 1.116 116 S CA -0.386 57.852 58.200 0.063 0.000 0.992 116 S CB 1.758 65.102 63.200 0.241 0.000 1.028 116 S HN 0.670 nan 8.310 nan 0.000 0.484 117 I N 3.084 123.535 120.570 -0.197 0.000 2.412 117 I HA 0.628 4.798 4.170 -0.000 0.000 0.296 117 I C -1.783 174.110 176.117 -0.374 0.000 0.987 117 I CA -0.943 60.325 61.300 -0.053 0.000 1.180 117 I CB 0.681 38.772 38.000 0.152 0.000 1.340 117 I HN 0.550 nan 8.210 nan 0.000 0.455 118 F N 7.526 127.497 119.950 0.035 0.000 2.507 118 F HA 0.529 5.056 4.527 -0.000 0.000 0.328 118 F C -2.273 173.409 175.800 -0.197 0.000 1.136 118 F CA -2.068 55.872 58.000 -0.100 0.000 0.930 118 F CB 1.342 40.292 39.000 -0.083 0.000 1.166 118 F HN 0.290 nan 8.300 nan 0.000 0.436 119 P HA 0.255 nan 4.420 nan 0.000 0.274 119 P C -2.618 174.540 177.300 -0.237 0.000 1.256 119 P CA -1.543 61.271 63.100 -0.476 0.000 0.795 119 P CB -0.024 31.155 31.700 -0.868 0.000 1.038 120 P HA -0.015 nan 4.420 nan 0.000 0.264 120 P C 0.132 177.322 177.300 -0.184 0.000 1.183 120 P CA 0.434 63.355 63.100 -0.298 0.000 0.763 120 P CB -0.008 31.380 31.700 -0.520 0.000 0.807 121 S N 1.337 116.958 115.700 -0.131 0.000 2.593 121 S HA 0.112 4.582 4.470 -0.000 0.000 0.269 121 S C 1.243 175.796 174.600 -0.077 0.000 1.334 121 S CA -0.108 58.042 58.200 -0.083 0.000 1.015 121 S CB 0.432 63.593 63.200 -0.065 0.000 0.912 121 S HN 0.334 nan 8.310 nan 0.000 0.541 122 S N 1.570 117.241 115.700 -0.049 0.000 2.382 122 S HA -0.111 4.359 4.470 -0.000 0.000 0.228 122 S C 1.677 176.255 174.600 -0.035 0.000 1.027 122 S CA 1.565 59.745 58.200 -0.034 0.000 0.991 122 S CB -0.609 62.580 63.200 -0.018 0.000 0.823 122 S HN 0.849 nan 8.310 nan 0.000 0.469 123 E N 1.470 121.648 120.200 -0.037 0.000 2.077 123 E HA -0.173 4.177 4.350 -0.000 0.000 0.193 123 E C 2.196 178.770 176.600 -0.043 0.000 0.989 123 E CA 1.055 57.435 56.400 -0.034 0.000 0.800 123 E CB -0.213 29.468 29.700 -0.032 0.000 0.746 123 E HN 0.532 nan 8.360 nan 0.000 0.452 124 Q N 0.304 120.067 119.800 -0.061 0.000 2.084 124 Q HA -0.146 4.194 4.340 -0.000 0.000 0.202 124 Q C 2.128 178.083 176.000 -0.076 0.000 0.978 124 Q CA 1.062 56.820 55.803 -0.075 0.000 0.844 124 Q CB -0.056 28.619 28.738 -0.106 0.000 0.898 124 Q HN 0.308 nan 8.270 nan 0.000 0.426 125 L N 0.393 121.568 121.223 -0.080 0.000 2.131 125 L HA -0.172 4.168 4.340 -0.000 0.000 0.210 125 L C 2.697 179.553 176.870 -0.025 0.000 1.092 125 L CA 1.618 56.423 54.840 -0.059 0.000 0.759 125 L CB -0.658 41.374 42.059 -0.044 0.000 0.903 125 L HN 0.454 nan 8.230 nan 0.000 0.435 126 T N -3.924 110.617 114.554 -0.023 0.000 2.904 126 T HA -0.140 4.210 4.350 -0.000 0.000 0.267 126 T C 1.999 176.690 174.700 -0.015 0.000 1.059 126 T CA 1.097 63.189 62.100 -0.013 0.000 1.137 126 T CB -0.399 68.462 68.868 -0.012 0.000 0.879 126 T HN 0.402 nan 8.240 nan 0.000 0.467 127 S N 0.750 116.436 115.700 -0.024 0.000 2.515 127 S HA 0.348 4.817 4.470 -0.000 0.000 0.231 127 S C 1.965 176.552 174.600 -0.021 0.000 0.987 127 S CA 0.737 58.923 58.200 -0.023 0.000 0.936 127 S CB -0.797 62.385 63.200 -0.029 0.000 0.766 127 S HN 1.408 nan 8.310 nan 0.000 0.528 128 G N -0.400 108.387 108.800 -0.022 0.000 2.179 128 G HA2 -0.006 3.954 3.960 -0.000 0.000 0.220 128 G HA3 -0.006 3.954 3.960 -0.000 0.000 0.220 128 G C 0.298 175.184 174.900 -0.024 0.000 0.990 128 G CA -0.210 44.881 45.100 -0.015 0.000 0.646 128 G HN 1.095 nan 8.290 nan 0.000 0.517 129 G N -0.800 107.972 108.800 -0.047 0.000 2.509 129 G HA2 0.904 4.864 3.960 -0.000 0.000 0.328 129 G HA3 0.904 4.864 3.960 -0.000 0.000 0.328 129 G C -0.366 174.462 174.900 -0.120 0.000 1.194 129 G CA -0.130 44.929 45.100 -0.068 0.000 0.967 129 G HN 1.676 nan 8.290 nan 0.000 0.488 130 A N 0.143 122.868 122.820 -0.159 0.000 2.497 130 A HA 0.679 4.999 4.320 -0.000 0.000 0.280 130 A C -0.498 176.918 177.584 -0.279 0.000 1.065 130 A CA -0.433 51.423 52.037 -0.301 0.000 0.781 130 A CB 1.182 19.944 19.000 -0.397 0.000 1.289 130 A HN 0.764 nan 8.150 nan 0.000 0.415 131 S N 1.044 116.576 115.700 -0.279 0.000 2.478 131 S HA 0.584 5.054 4.470 -0.000 0.000 0.312 131 S C -0.255 174.200 174.600 -0.243 0.000 1.094 131 S CA -0.524 57.531 58.200 -0.241 0.000 1.081 131 S CB 1.535 64.627 63.200 -0.179 0.000 1.007 131 S HN 0.699 nan 8.310 nan 0.000 0.475 132 V N 3.982 123.746 119.914 -0.250 0.000 2.350 132 V HA 0.424 4.544 4.120 -0.000 0.000 0.276 132 V C -0.089 175.982 176.094 -0.038 0.000 1.028 132 V CA -0.633 61.605 62.300 -0.102 0.000 0.860 132 V CB 1.158 32.947 31.823 -0.056 0.000 0.990 132 V HN 0.653 nan 8.190 nan 0.000 0.453 133 V N 3.801 123.778 119.914 0.105 0.000 2.547 133 V HA 0.485 4.605 4.120 -0.000 0.000 0.299 133 V C -0.130 176.089 176.094 0.208 0.000 1.040 133 V CA -0.329 61.998 62.300 0.045 0.000 0.913 133 V CB 1.837 33.511 31.823 -0.248 0.000 0.992 133 V HN 0.986 nan 8.190 nan 0.000 0.449 134 c N 4.776 123.438 118.600 0.104 0.000 2.481 134 c HA 0.637 5.207 4.570 -0.000 0.000 0.324 134 c C -0.691 173.328 174.090 -0.119 0.000 1.170 134 c CA -0.851 55.498 56.329 0.035 0.000 1.361 134 c CB 0.828 43.305 42.510 -0.054 0.000 1.977 134 c HN 0.687 nan 8.230 nan 0.000 0.459 135 F N 4.202 124.290 119.950 0.230 0.000 2.415 135 F HA 0.619 5.145 4.527 -0.000 0.000 0.348 135 F C -0.083 175.796 175.800 0.132 0.000 1.119 135 F CA -0.924 57.173 58.000 0.161 0.000 1.069 135 F CB 0.959 40.068 39.000 0.180 0.000 1.124 135 F HN 0.184 nan 8.300 nan 0.000 0.472 136 L N 5.019 126.440 121.223 0.331 0.000 2.301 136 L HA 0.410 4.750 4.340 -0.000 0.000 0.278 136 L C -0.479 176.649 176.870 0.430 0.000 1.022 136 L CA -0.515 54.495 54.840 0.284 0.000 0.854 136 L CB 0.239 42.391 42.059 0.155 0.000 1.226 136 L HN 0.420 nan 8.230 nan 0.000 0.429 137 N N 2.188 121.078 118.700 0.317 0.000 2.370 137 N HA 0.355 5.095 4.740 -0.000 0.000 0.303 137 N C -0.244 175.358 175.510 0.153 0.000 1.103 137 N CA -0.783 52.385 53.050 0.197 0.000 0.848 137 N CB 1.263 39.808 38.487 0.096 0.000 1.235 137 N HN 0.404 nan 8.380 nan 0.000 0.496 138 N N -0.220 118.475 118.700 -0.009 0.000 2.708 138 N HA -0.213 4.527 4.740 -0.000 0.000 0.255 138 N C -1.295 174.245 175.510 0.049 0.000 1.046 138 N CA 0.599 53.625 53.050 -0.041 0.000 0.715 138 N CB -1.560 36.925 38.487 -0.004 0.000 0.895 138 N HN 0.463 nan 8.380 nan 0.000 0.545 139 F N -1.840 118.168 119.950 0.096 0.000 2.523 139 F HA 0.837 5.364 4.527 -0.000 0.000 0.329 139 F C -0.277 175.690 175.800 0.278 0.000 1.061 139 F CA -1.514 56.511 58.000 0.042 0.000 0.967 139 F CB 1.242 40.098 39.000 -0.240 0.000 1.218 139 F HN 0.029 nan 8.300 nan 0.000 0.480 140 Y N 2.549 123.095 120.300 0.410 0.000 2.482 140 Y HA 0.519 5.069 4.550 -0.000 0.000 0.334 140 Y C -2.897 173.306 175.900 0.505 0.000 1.091 140 Y CA -2.285 56.081 58.100 0.442 0.000 1.027 140 Y CB 2.529 41.145 38.460 0.260 0.000 1.306 140 Y HN 0.526 nan 8.280 nan 0.000 0.446 141 P HA 0.127 nan 4.420 nan 0.000 0.289 141 P C -0.290 176.942 177.300 -0.113 0.000 1.299 141 P CA -0.144 62.511 63.100 -0.741 0.000 0.766 141 P CB 1.027 32.369 31.700 -0.598 0.000 1.226 142 K N -0.904 119.213 120.400 -0.472 0.000 2.211 142 K HA -0.020 4.300 4.320 -0.000 0.000 0.203 142 K C 0.010 176.600 176.600 -0.016 0.000 1.050 142 K CA 0.914 56.884 56.287 -0.528 0.000 0.945 142 K CB -0.504 31.289 32.500 -1.177 0.000 0.732 142 K HN 0.239 nan 8.250 nan 0.000 0.451 143 D N 1.459 121.807 120.400 -0.086 0.000 2.390 143 D HA 0.262 4.901 4.640 -0.000 0.000 0.249 143 D C -0.430 175.873 176.300 0.004 0.000 1.144 143 D CA 0.328 54.289 54.000 -0.066 0.000 0.880 143 D CB 1.200 41.925 40.800 -0.125 0.000 1.182 143 D HN 0.226 nan 8.370 nan 0.000 0.451 144 I N 1.635 122.214 120.570 0.014 0.000 2.984 144 I HA 0.209 4.379 4.170 -0.000 0.000 0.303 144 I C -1.603 174.533 176.117 0.032 0.000 1.381 144 I CA -0.689 60.591 61.300 -0.034 0.000 0.988 144 I CB 2.452 40.263 38.000 -0.314 0.000 1.307 144 I HN 0.204 nan 8.210 nan 0.000 0.460 145 N N 4.754 123.450 118.700 -0.007 0.000 2.295 145 N HA 0.512 5.252 4.740 -0.000 0.000 0.293 145 N C -2.221 173.275 175.510 -0.024 0.000 1.040 145 N CA -0.339 52.723 53.050 0.021 0.000 0.840 145 N CB 2.842 41.333 38.487 0.007 0.000 1.468 145 N HN 0.377 nan 8.380 nan 0.000 0.478 146 V N 2.952 122.859 119.914 -0.011 0.000 2.581 146 V HA 0.536 4.656 4.120 -0.000 0.000 0.303 146 V C -0.828 175.210 176.094 -0.092 0.000 1.041 146 V CA -0.505 61.732 62.300 -0.104 0.000 0.907 146 V CB 1.644 33.392 31.823 -0.126 0.000 0.994 146 V HN 0.666 nan 8.190 nan 0.000 0.442 147 K N 5.150 125.439 120.400 -0.184 0.000 2.443 147 K HA 0.425 4.745 4.320 -0.000 0.000 0.252 147 K C -1.943 174.539 176.600 -0.198 0.000 0.933 147 K CA -0.593 55.636 56.287 -0.097 0.000 0.792 147 K CB 1.655 34.123 32.500 -0.053 0.000 1.185 147 K HN 0.719 nan 8.250 nan 0.000 0.425 148 W N 3.112 124.412 121.300 0.001 0.000 2.520 148 W HA 0.417 5.077 4.660 -0.000 0.000 0.323 148 W C -0.181 176.322 176.519 -0.028 0.000 1.062 148 W CA -0.577 56.769 57.345 0.001 0.000 1.215 148 W CB 1.490 30.962 29.460 0.020 0.000 1.340 148 W HN 0.218 nan 8.180 nan 0.000 0.516 149 K N 3.915 124.438 120.400 0.206 0.000 2.471 149 K HA 0.522 4.842 4.320 -0.000 0.000 0.252 149 K C -1.039 175.539 176.600 -0.037 0.000 0.938 149 K CA -0.805 55.511 56.287 0.049 0.000 0.796 149 K CB 2.094 34.581 32.500 -0.021 0.000 1.161 149 K HN 0.351 nan 8.250 nan 0.000 0.425 150 I N 3.111 123.578 120.570 -0.171 0.000 2.330 150 I HA 0.084 4.254 4.170 -0.000 0.000 0.289 150 I C -0.463 175.393 176.117 -0.435 0.000 1.001 150 I CA -0.302 60.721 61.300 -0.461 0.000 1.193 150 I CB 1.183 38.871 38.000 -0.520 0.000 1.345 150 I HN 0.674 nan 8.210 nan 0.000 0.461 151 D N 5.604 125.756 120.400 -0.413 0.000 2.708 151 D HA -0.199 4.441 4.640 -0.000 0.000 0.236 151 D C 1.144 177.351 176.300 -0.156 0.000 1.146 151 D CA 1.680 55.538 54.000 -0.236 0.000 0.662 151 D CB -0.914 39.796 40.800 -0.149 0.000 1.059 151 D HN 1.107 nan 8.370 nan 0.000 0.428 152 G N -1.743 106.971 108.800 -0.142 0.000 2.253 152 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.251 152 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.251 152 G C 0.474 175.328 174.900 -0.076 0.000 0.998 152 G CA 0.466 45.511 45.100 -0.091 0.000 0.621 152 G HN 0.607 nan 8.290 nan 0.000 0.524 153 S N 0.745 116.386 115.700 -0.097 0.000 2.499 153 S HA 0.472 4.942 4.470 -0.000 0.000 0.279 153 S C 0.148 174.716 174.600 -0.053 0.000 1.219 153 S CA -0.401 57.755 58.200 -0.073 0.000 1.062 153 S CB 1.837 64.984 63.200 -0.089 0.000 0.978 153 S HN 0.488 nan 8.310 nan 0.000 0.489 154 E N 1.940 122.128 120.200 -0.020 0.000 2.366 154 E HA 0.055 4.404 4.350 -0.000 0.000 0.266 154 E C -0.078 176.536 176.600 0.023 0.000 1.015 154 E CA -0.321 56.088 56.400 0.015 0.000 0.906 154 E CB 0.436 30.147 29.700 0.019 0.000 0.979 154 E HN 0.275 nan 8.360 nan 0.000 0.443 155 R N 3.846 124.385 120.500 0.065 0.000 2.295 155 R HA 0.130 4.470 4.340 -0.000 0.000 0.324 155 R C 0.196 176.546 176.300 0.083 0.000 0.968 155 R CA 0.024 56.154 56.100 0.051 0.000 0.837 155 R CB 0.890 31.212 30.300 0.038 0.000 1.133 155 R HN 0.647 nan 8.270 nan 0.000 0.450 156 Q N 2.150 121.981 119.800 0.050 0.000 2.388 156 Q HA 0.175 4.515 4.340 -0.000 0.000 0.204 156 Q C -0.284 175.741 176.000 0.040 0.000 0.946 156 Q CA 0.428 56.268 55.803 0.061 0.000 0.880 156 Q CB 0.251 29.019 28.738 0.050 0.000 0.997 156 Q HN 0.564 nan 8.270 nan 0.000 0.552 157 N N 0.072 118.783 118.700 0.018 0.000 2.530 157 N HA 0.332 5.071 4.740 -0.000 0.000 0.277 157 N C 0.319 175.817 175.510 -0.020 0.000 1.168 157 N CA 0.956 54.010 53.050 0.007 0.000 0.979 157 N CB 0.898 39.389 38.487 0.007 0.000 1.141 157 N HN 0.377 nan 8.380 nan 0.000 0.459 158 G N -0.820 107.967 108.800 -0.023 0.000 2.149 158 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.235 158 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.235 158 G C -0.647 174.197 174.900 -0.093 0.000 1.018 158 G CA -0.082 44.986 45.100 -0.053 0.000 0.728 158 G HN 0.437 nan 8.290 nan 0.000 0.508 159 V N 1.164 121.044 119.914 -0.056 0.000 2.417 159 V HA 0.685 4.805 4.120 -0.000 0.000 0.291 159 V C 0.554 176.646 176.094 -0.004 0.000 1.024 159 V CA -0.744 61.523 62.300 -0.055 0.000 0.861 159 V CB 1.825 33.670 31.823 0.037 0.000 0.985 159 V HN 0.306 nan 8.190 nan 0.000 0.436 160 L N 4.970 126.179 121.223 -0.022 0.000 2.341 160 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 160 L C -0.558 176.278 176.870 -0.057 0.000 1.005 160 L CA -0.542 54.286 54.840 -0.020 0.000 0.818 160 L CB 1.924 43.965 42.059 -0.030 0.000 1.259 160 L HN 0.582 nan 8.230 nan 0.000 0.418 161 N N 1.387 120.010 118.700 -0.129 0.000 2.314 161 N HA 0.491 5.231 4.740 -0.000 0.000 0.304 161 N C -1.134 173.995 175.510 -0.634 0.000 1.073 161 N CA -0.360 52.445 53.050 -0.409 0.000 0.822 161 N CB 2.387 40.569 38.487 -0.509 0.000 1.280 161 N HN 0.432 nan 8.380 nan 0.000 0.489 162 S N 1.132 116.416 115.700 -0.693 0.000 2.547 162 S HA 0.637 5.107 4.470 -0.000 0.000 0.281 162 S C -1.687 172.663 174.600 -0.417 0.000 1.118 162 S CA -0.738 57.206 58.200 -0.428 0.000 0.947 162 S CB 0.727 63.874 63.200 -0.088 0.000 1.053 162 S HN 0.401 nan 8.310 nan 0.000 0.482 163 W N 3.354 124.740 121.300 0.142 0.000 2.632 163 W HA 0.338 4.998 4.660 -0.000 0.000 0.328 163 W C 0.481 177.080 176.519 0.134 0.000 1.044 163 W CA -0.869 56.575 57.345 0.165 0.000 1.225 163 W CB 1.498 31.063 29.460 0.176 0.000 1.396 163 W HN 0.754 nan 8.180 nan 0.000 0.499 164 T N -1.057 113.681 114.554 0.308 0.000 2.828 164 T HA 0.150 4.500 4.350 -0.000 0.000 0.290 164 T C 0.098 174.932 174.700 0.222 0.000 1.019 164 T CA -0.543 61.670 62.100 0.189 0.000 1.031 164 T CB 1.332 70.245 68.868 0.075 0.000 1.001 164 T HN 0.144 nan 8.240 nan 0.000 0.531 165 D N 0.387 120.862 120.400 0.125 0.000 2.384 165 D HA 0.134 4.774 4.640 -0.000 0.000 0.244 165 D C 0.383 176.618 176.300 -0.108 0.000 1.251 165 D CA -0.336 53.721 54.000 0.095 0.000 0.961 165 D CB 0.317 41.150 40.800 0.056 0.000 1.116 165 D HN 0.687 nan 8.370 nan 0.000 0.484 166 Q N 0.669 120.316 119.800 -0.255 0.000 2.263 166 Q HA -0.039 4.301 4.340 -0.000 0.000 0.289 166 Q C -0.632 175.162 176.000 -0.344 0.000 1.061 166 Q CA 0.096 55.522 55.803 -0.629 0.000 0.927 166 Q CB 0.406 28.876 28.738 -0.446 0.000 1.154 166 Q HN 0.302 nan 8.270 nan 0.000 0.378 167 D N 1.179 121.365 120.400 -0.356 0.000 2.443 167 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 167 D C 0.941 177.132 176.300 -0.180 0.000 1.136 167 D CA 0.618 54.487 54.000 -0.217 0.000 0.879 167 D CB 0.896 41.578 40.800 -0.197 0.000 1.195 167 D HN 0.603 nan 8.370 nan 0.000 0.443 168 S N 3.206 118.828 115.700 -0.130 0.000 2.399 168 S HA -0.158 4.312 4.470 -0.000 0.000 0.231 168 S C 1.412 175.945 174.600 -0.112 0.000 1.022 168 S CA 0.622 58.756 58.200 -0.111 0.000 0.983 168 S CB -0.057 63.096 63.200 -0.077 0.000 0.803 168 S HN 0.395 nan 8.310 nan 0.000 0.480 169 K N 1.946 122.281 120.400 -0.108 0.000 2.102 169 K HA 0.091 4.410 4.320 -0.000 0.000 0.206 169 K C 1.504 178.038 176.600 -0.111 0.000 1.031 169 K CA 1.427 57.656 56.287 -0.096 0.000 0.962 169 K CB -0.898 31.556 32.500 -0.077 0.000 0.811 169 K HN 0.631 nan 8.250 nan 0.000 0.453 170 D N 0.037 120.367 120.400 -0.118 0.000 2.340 170 D HA 0.053 4.693 4.640 -0.000 0.000 0.217 170 D C -0.319 175.883 176.300 -0.163 0.000 1.081 170 D CA 0.032 53.959 54.000 -0.122 0.000 0.842 170 D CB 0.199 40.944 40.800 -0.093 0.000 0.934 170 D HN -0.035 nan 8.370 nan 0.000 0.511 171 S N -0.820 114.761 115.700 -0.198 0.000 3.521 171 S HA -0.193 4.277 4.470 -0.000 0.000 0.328 171 S C 0.622 175.077 174.600 -0.242 0.000 1.165 171 S CA 1.105 59.156 58.200 -0.249 0.000 0.941 171 S CB -2.602 60.440 63.200 -0.264 0.000 0.951 171 S HN 0.850 nan 8.310 nan 0.000 0.539 172 T N -1.599 112.821 114.554 -0.224 0.000 2.897 172 T HA 0.745 5.095 4.350 -0.000 0.000 0.278 172 T C -0.314 174.133 174.700 -0.421 0.000 0.981 172 T CA -0.630 61.383 62.100 -0.144 0.000 0.973 172 T CB 0.956 69.777 68.868 -0.078 0.000 1.092 172 T HN 0.159 nan 8.240 nan 0.000 0.543 173 Y N -0.725 119.369 120.300 -0.342 0.000 2.509 173 Y HA 0.654 5.204 4.550 -0.000 0.000 0.341 173 Y C 0.464 175.835 175.900 -0.882 0.000 1.038 173 Y CA -0.771 57.000 58.100 -0.548 0.000 1.089 173 Y CB 2.645 40.746 38.460 -0.599 0.000 1.241 173 Y HN 0.764 nan 8.280 nan 0.000 0.468 174 S N 2.773 118.317 115.700 -0.260 0.000 2.599 174 S HA 0.696 5.166 4.470 -0.000 0.000 0.287 174 S C -1.322 173.431 174.600 0.255 0.000 1.105 174 S CA -0.897 57.280 58.200 -0.039 0.000 0.899 174 S CB 1.870 65.069 63.200 -0.002 0.000 1.100 174 S HN 0.649 nan 8.310 nan 0.000 0.482 175 M N 2.136 121.971 119.600 0.391 0.000 2.433 175 M HA 0.545 5.025 4.480 -0.000 0.000 0.290 175 M C -1.401 175.002 176.300 0.172 0.000 1.173 175 M CA -0.352 55.075 55.300 0.212 0.000 0.905 175 M CB 2.051 34.796 32.600 0.241 0.000 1.692 175 M HN 0.645 nan 8.290 nan 0.000 0.462 176 S N 2.113 117.835 115.700 0.037 0.000 2.472 176 S HA 0.698 5.168 4.470 -0.000 0.000 0.303 176 S C -1.256 173.299 174.600 -0.075 0.000 1.099 176 S CA -0.396 57.863 58.200 0.098 0.000 1.077 176 S CB 1.627 64.947 63.200 0.200 0.000 1.031 176 S HN 0.712 nan 8.310 nan 0.000 0.487 177 S N 2.946 118.641 115.700 -0.009 0.000 2.647 177 S HA 0.623 5.093 4.470 -0.000 0.000 0.300 177 S C -1.177 173.552 174.600 0.215 0.000 1.129 177 S CA -0.442 57.821 58.200 0.105 0.000 1.029 177 S CB 1.202 64.530 63.200 0.213 0.000 1.007 177 S HN 0.738 nan 8.310 nan 0.000 0.484 178 T N 5.099 119.697 114.554 0.074 0.000 2.786 178 T HA 0.428 4.778 4.350 -0.000 0.000 0.283 178 T C -0.870 173.685 174.700 -0.241 0.000 0.992 178 T CA -0.383 61.679 62.100 -0.064 0.000 0.954 178 T CB 0.972 69.782 68.868 -0.098 0.000 0.934 178 T HN 0.531 nan 8.240 nan 0.000 0.440 179 L N 4.531 125.398 121.223 -0.593 0.000 2.255 179 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 179 L C -0.226 176.391 176.870 -0.422 0.000 1.046 179 L CA 0.218 54.614 54.840 -0.739 0.000 0.816 179 L CB 0.587 41.772 42.059 -1.457 0.000 1.197 179 L HN 0.542 nan 8.230 nan 0.000 0.427 180 T N 7.144 121.541 114.554 -0.263 0.000 2.771 180 T HA 0.687 5.037 4.350 -0.000 0.000 0.281 180 T C -0.343 174.283 174.700 -0.123 0.000 0.982 180 T CA -0.404 61.590 62.100 -0.177 0.000 0.978 180 T CB 0.873 69.664 68.868 -0.129 0.000 0.930 180 T HN 0.648 nan 8.240 nan 0.000 0.447 181 L N 0.193 121.364 121.223 -0.087 0.000 2.397 181 L HA 0.858 5.198 4.340 -0.000 0.000 0.251 181 L C 0.096 176.967 176.870 0.002 0.000 1.064 181 L CA -1.419 53.409 54.840 -0.021 0.000 0.859 181 L CB 1.517 43.596 42.059 0.033 0.000 1.468 181 L HN 0.572 nan 8.230 nan 0.000 0.411 182 T N -2.369 112.206 114.554 0.035 0.000 2.930 182 T HA 0.126 4.476 4.350 -0.000 0.000 0.306 182 T C 0.856 175.605 174.700 0.081 0.000 1.045 182 T CA -0.113 62.011 62.100 0.039 0.000 1.134 182 T CB 1.248 70.142 68.868 0.043 0.000 0.961 182 T HN 0.907 nan 8.240 nan 0.000 0.545 183 K N 1.280 121.715 120.400 0.057 0.000 2.063 183 K HA -0.244 4.076 4.320 -0.000 0.000 0.208 183 K C 1.762 178.452 176.600 0.150 0.000 1.048 183 K CA 1.848 58.196 56.287 0.101 0.000 0.928 183 K CB -0.356 32.174 32.500 0.050 0.000 0.713 183 K HN 0.808 nan 8.250 nan 0.000 0.442 184 D N 0.950 121.408 120.400 0.095 0.000 2.154 184 D HA -0.249 4.390 4.640 -0.000 0.000 0.190 184 D C 1.776 178.137 176.300 0.101 0.000 1.003 184 D CA 1.695 55.742 54.000 0.080 0.000 0.849 184 D CB 0.009 40.841 40.800 0.054 0.000 0.942 184 D HN 0.442 nan 8.370 nan 0.000 0.446 185 E N -1.449 118.831 120.200 0.134 0.000 2.107 185 E HA -0.193 4.157 4.350 -0.000 0.000 0.191 185 E C 2.243 179.006 176.600 0.271 0.000 0.982 185 E CA 0.358 56.865 56.400 0.178 0.000 0.809 185 E CB -0.307 29.503 29.700 0.183 0.000 0.756 185 E HN 0.340 nan 8.360 nan 0.000 0.459 186 Y N 1.864 122.262 120.300 0.165 0.000 2.151 186 Y HA -0.216 4.334 4.550 -0.000 0.000 0.284 186 Y C 1.490 177.525 175.900 0.224 0.000 1.166 186 Y CA 2.108 60.333 58.100 0.208 0.000 1.163 186 Y CB 0.023 38.513 38.460 0.050 0.000 0.974 186 Y HN 0.066 nan 8.280 nan 0.000 0.511 187 E N -0.267 119.986 120.200 0.090 0.000 2.494 187 E HA -0.034 4.316 4.350 -0.000 0.000 0.193 187 E C 1.478 178.041 176.600 -0.062 0.000 1.074 187 E CA 0.041 56.431 56.400 -0.017 0.000 0.867 187 E CB 0.026 29.769 29.700 0.071 0.000 0.924 187 E HN 0.529 nan 8.360 nan 0.000 0.502 188 R N 0.059 120.506 120.500 -0.089 0.000 2.362 188 R HA 0.139 4.479 4.340 -0.000 0.000 0.227 188 R C 0.198 176.160 176.300 -0.564 0.000 0.905 188 R CA 0.200 56.133 56.100 -0.279 0.000 1.067 188 R CB 0.505 30.623 30.300 -0.303 0.000 1.078 188 R HN 0.111 nan 8.270 nan 0.000 0.516 189 H N -1.220 117.811 119.070 -0.065 0.000 2.821 189 H HA 0.158 4.714 4.556 -0.000 0.000 0.373 189 H C -0.065 175.195 175.328 -0.112 0.000 1.165 189 H CA -0.680 55.286 56.048 -0.136 0.000 1.154 189 H CB 1.994 31.597 29.762 -0.265 0.000 1.765 189 H HN -0.065 nan 8.280 nan 0.000 0.549 190 N N 0.766 119.449 118.700 -0.029 0.000 2.333 190 N HA -0.081 4.659 4.740 -0.000 0.000 0.183 190 N C 0.191 175.667 175.510 -0.057 0.000 1.030 190 N CA 0.341 53.384 53.050 -0.013 0.000 0.867 190 N CB 0.566 39.038 38.487 -0.024 0.000 1.027 190 N HN 0.317 nan 8.380 nan 0.000 0.435 191 S N -0.258 115.298 115.700 -0.241 0.000 2.480 191 S HA 0.402 4.872 4.470 -0.000 0.000 0.286 191 S C -1.577 172.668 174.600 -0.593 0.000 1.180 191 S CA -0.521 57.504 58.200 -0.292 0.000 1.075 191 S CB 0.182 63.264 63.200 -0.197 0.000 0.996 191 S HN 0.207 nan 8.310 nan 0.000 0.487 192 Y N 2.120 122.130 120.300 -0.483 0.000 2.391 192 Y HA 0.470 5.020 4.550 -0.000 0.000 0.341 192 Y C 0.338 176.093 175.900 -0.241 0.000 0.965 192 Y CA -0.641 57.221 58.100 -0.396 0.000 1.067 192 Y CB 2.504 40.569 38.460 -0.659 0.000 1.199 192 Y HN 0.504 nan 8.280 nan 0.000 0.450 193 T N 2.492 117.109 114.554 0.104 0.000 2.916 193 T HA 0.464 4.814 4.350 -0.000 0.000 0.298 193 T C -1.159 173.498 174.700 -0.071 0.000 1.031 193 T CA -0.743 61.368 62.100 0.019 0.000 0.993 193 T CB 0.584 69.424 68.868 -0.046 0.000 1.045 193 T HN 0.733 nan 8.240 nan 0.000 0.454 194 c N 2.033 120.452 118.600 -0.302 0.000 2.319 194 c HA 0.763 5.333 4.570 -0.000 0.000 0.323 194 c C -0.193 173.665 174.090 -0.386 0.000 1.277 194 c CA -1.005 54.898 56.329 -0.710 0.000 1.517 194 c CB -0.187 41.677 42.510 -1.077 0.000 2.206 194 c HN 0.886 nan 8.230 nan 0.000 0.486 195 E N 2.072 122.066 120.200 -0.344 0.000 2.145 195 E HA 0.576 4.926 4.350 -0.000 0.000 0.270 195 E C -0.325 176.163 176.600 -0.186 0.000 0.906 195 E CA -0.211 56.069 56.400 -0.200 0.000 0.761 195 E CB 2.032 31.651 29.700 -0.135 0.000 1.116 195 E HN 0.932 nan 8.360 nan 0.000 0.408 196 A N 3.052 125.785 122.820 -0.145 0.000 2.290 196 A HA 0.475 4.795 4.320 -0.000 0.000 0.310 196 A C -0.174 177.362 177.584 -0.080 0.000 1.202 196 A CA -0.366 51.596 52.037 -0.125 0.000 0.837 196 A CB 0.938 19.860 19.000 -0.130 0.000 1.139 196 A HN 0.475 nan 8.150 nan 0.000 0.509 197 T N 3.075 117.590 114.554 -0.064 0.000 2.792 197 T HA 0.570 4.920 4.350 -0.000 0.000 0.280 197 T C -0.757 173.945 174.700 0.005 0.000 0.990 197 T CA -0.127 61.955 62.100 -0.029 0.000 0.960 197 T CB 0.417 69.265 68.868 -0.034 0.000 0.939 197 T HN 0.746 nan 8.240 nan 0.000 0.439 198 H N 1.902 120.910 119.070 -0.104 0.000 3.037 198 H HA 0.250 4.806 4.556 -0.000 0.000 0.355 198 H C 0.543 175.836 175.328 -0.058 0.000 1.263 198 H CA -0.698 55.282 56.048 -0.113 0.000 1.129 198 H CB 1.878 31.547 29.762 -0.155 0.000 1.861 198 H HN 0.637 nan 8.280 nan 0.000 0.546 199 K N 0.225 120.283 120.400 -0.570 0.000 2.360 199 K HA -0.081 4.239 4.320 -0.000 0.000 0.201 199 K C 1.085 177.623 176.600 -0.103 0.000 1.046 199 K CA 1.877 57.989 56.287 -0.291 0.000 0.945 199 K CB -0.133 32.181 32.500 -0.310 0.000 0.750 199 K HN 0.476 nan 8.250 nan 0.000 0.464 200 T N -2.251 112.333 114.554 0.050 0.000 3.051 200 T HA -0.029 4.321 4.350 -0.000 0.000 0.269 200 T C 0.805 175.562 174.700 0.095 0.000 1.127 200 T CA 0.401 62.597 62.100 0.159 0.000 1.107 200 T CB 0.036 69.087 68.868 0.306 0.000 0.898 200 T HN 0.183 nan 8.240 nan 0.000 0.517 201 S N -0.108 115.632 115.700 0.067 0.000 2.556 201 S HA 0.479 4.949 4.470 -0.000 0.000 0.271 201 S C 1.035 175.641 174.600 0.011 0.000 1.135 201 S CA -0.108 58.114 58.200 0.036 0.000 0.858 201 S CB 1.760 64.983 63.200 0.038 0.000 1.114 201 S HN 0.369 nan 8.310 nan 0.000 0.468 202 T N 0.314 114.871 114.554 0.004 0.000 2.942 202 T HA 0.137 4.487 4.350 -0.000 0.000 0.265 202 T C 0.887 175.583 174.700 -0.007 0.000 1.062 202 T CA 0.924 63.021 62.100 -0.006 0.000 1.139 202 T CB -0.506 68.359 68.868 -0.005 0.000 0.883 202 T HN 0.733 nan 8.240 nan 0.000 0.468 203 S N 2.674 118.372 115.700 -0.004 0.000 2.565 203 S HA 0.672 5.141 4.470 -0.000 0.000 0.290 203 S C -2.775 171.820 174.600 -0.009 0.000 1.150 203 S CA -1.637 56.558 58.200 -0.008 0.000 1.058 203 S CB 1.411 64.607 63.200 -0.007 0.000 1.032 203 S HN 0.267 nan 8.310 nan 0.000 0.510 204 P HA 0.415 nan 4.420 nan 0.000 0.276 204 P C -0.865 176.418 177.300 -0.028 0.000 1.252 204 P CA -0.709 62.375 63.100 -0.026 0.000 0.802 204 P CB 0.459 32.135 31.700 -0.041 0.000 1.035 205 I N 0.825 121.373 120.570 -0.036 0.000 2.312 205 I HA 0.175 4.345 4.170 -0.000 0.000 0.291 205 I C 0.008 176.091 176.117 -0.057 0.000 1.031 205 I CA -0.700 60.578 61.300 -0.037 0.000 1.293 205 I CB 1.082 39.062 38.000 -0.033 0.000 1.403 205 I HN -0.041 nan 8.210 nan 0.000 0.484 206 V N 7.368 127.253 119.914 -0.048 0.000 2.370 206 V HA 0.402 4.522 4.120 -0.000 0.000 0.283 206 V C 0.078 176.145 176.094 -0.046 0.000 1.023 206 V CA -0.760 61.504 62.300 -0.060 0.000 0.857 206 V CB 1.361 33.154 31.823 -0.049 0.000 0.985 206 V HN 0.542 nan 8.190 nan 0.000 0.443 207 K N 2.882 123.247 120.400 -0.058 0.000 2.270 207 K HA 0.789 5.109 4.320 -0.000 0.000 0.255 207 K C -0.738 175.865 176.600 0.004 0.000 0.936 207 K CA -0.387 55.886 56.287 -0.023 0.000 0.809 207 K CB 2.281 34.766 32.500 -0.026 0.000 1.131 207 K HN 0.668 nan 8.250 nan 0.000 0.427 208 S N 1.297 117.027 115.700 0.050 0.000 2.618 208 S HA 0.764 5.234 4.470 -0.000 0.000 0.277 208 S C -1.303 173.416 174.600 0.197 0.000 1.138 208 S CA -0.844 57.397 58.200 0.069 0.000 0.844 208 S CB 1.154 64.352 63.200 -0.002 0.000 1.127 208 S HN 0.518 nan 8.310 nan 0.000 0.474 209 F N -0.437 119.577 119.950 0.106 0.000 2.645 209 F HA 0.718 5.245 4.527 -0.000 0.000 0.310 209 F C -1.186 174.701 175.800 0.144 0.000 1.102 209 F CA -0.990 57.071 58.000 0.101 0.000 0.952 209 F CB 1.069 40.124 39.000 0.092 0.000 1.326 209 F HN 0.288 nan 8.300 nan 0.000 0.456 210 N N 2.013 120.863 118.700 0.249 0.000 2.444 210 N HA 0.276 5.016 4.740 -0.000 0.000 0.262 210 N C -0.847 174.856 175.510 0.320 0.000 0.974 210 N CA -0.651 52.497 53.050 0.163 0.000 0.933 210 N CB 1.919 40.462 38.487 0.092 0.000 1.137 210 N HN 0.717 nan 8.380 nan 0.000 0.498 211 R N 2.132 122.827 120.500 0.326 0.000 2.494 211 R HA -0.130 4.210 4.340 -0.000 0.000 0.291 211 R C -0.503 175.911 176.300 0.191 0.000 0.953 211 R CA 0.321 56.616 56.100 0.324 0.000 1.098 211 R CB -0.245 30.136 30.300 0.135 0.000 0.911 211 R HN 0.531 nan 8.270 nan 0.000 0.407 212 N N 2.704 121.509 118.700 0.175 0.000 2.537 212 N HA -0.216 4.524 4.740 -0.000 0.000 0.286 212 N C -1.404 174.162 175.510 0.094 0.000 1.245 212 N CA 1.383 54.497 53.050 0.108 0.000 0.704 212 N CB -0.569 37.965 38.487 0.078 0.000 0.910 212 N HN 0.741 nan 8.380 nan 0.000 0.542 213 E N 0.308 120.565 120.200 0.094 0.000 2.406 213 E HA 0.502 4.852 4.350 -0.000 0.000 0.297 213 E C -1.308 175.329 176.600 0.062 0.000 0.917 213 E CA -0.592 55.854 56.400 0.077 0.000 0.795 213 E CB 0.880 30.635 29.700 0.092 0.000 1.285 213 E HN 0.471 nan 8.360 nan 0.000 0.400 214 C N 0.000 119.326 119.300 0.043 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 214 C CA 0.000 59.037 59.018 0.032 0.000 1.963 214 C CB 0.000 27.755 27.740 0.025 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568