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 3mqh_1_C DATA FIRST_RESID -1 DATA SEQUENCE GHMATIHPTA IVDEGARIGA HSRIWHWVHI CGGAEIGEGC SLGQNVFVGN DATA SEQUENCE RVRIGNRVKI QNNVSVYDNV FLEDDVFCGP SMVFTNVYNP RAAIERKSEY DATA SEQUENCE RDTIVRQGAT LGANCTVVCG ATIGRYAFVG AGAVVNKDVP DFALVVGVPA DATA SEQUENCE RQIGWMSRHG EQLDLPLRGN AEATCPHTGE RYILTDGVCR LA 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 -1 G HA3 0.000 3.959 3.960 -0.002 0.000 0.244 -1 G C 0.000 174.902 174.900 0.003 0.000 0.946 -1 G CA 0.000 45.066 45.100 -0.057 0.000 0.502 0 H N -2.723 116.354 119.070 0.013 0.000 3.008 0 H HA 0.721 5.277 4.556 -0.001 0.000 0.354 0 H C 0.345 175.680 175.328 0.012 0.000 1.252 0 H CA -0.562 55.490 56.048 0.006 0.000 1.117 0 H CB 0.930 30.687 29.762 -0.009 0.000 1.857 0 H HN 1.275 nan 8.280 nan 0.000 0.547 1 M N 1.044 120.743 119.600 0.164 0.000 2.238 1 M HA 0.520 4.999 4.480 -0.002 0.000 0.350 1 M C 0.806 177.183 176.300 0.128 0.000 1.321 1 M CA 0.265 55.629 55.300 0.106 0.000 1.097 1 M CB -1.235 nan 32.600 nan 0.000 1.713 1 M HN 0.841 nan 8.290 nan 0.000 0.455 2 A N 3.659 126.505 122.820 0.043 0.000 2.531 2 A HA 0.498 4.817 4.320 -0.002 0.000 0.236 2 A C 1.132 178.610 177.584 -0.177 0.000 1.062 2 A CA 0.402 52.377 52.037 -0.103 0.000 0.760 2 A CB -0.385 18.457 19.000 -0.262 0.000 0.995 2 A HN 1.755 nan 8.150 nan 0.000 0.501 3 T N 0.426 114.837 114.554 -0.239 0.000 3.479 3 T HA 0.468 4.817 4.350 -0.002 0.000 0.197 3 T C 0.309 174.804 174.700 -0.340 0.000 0.912 3 T CA 0.138 62.101 62.100 -0.229 0.000 1.281 3 T CB -0.197 68.581 68.868 -0.150 0.000 1.588 3 T HN 0.429 nan 8.240 nan 0.000 0.389 4 I N 2.261 122.655 120.570 -0.294 0.000 2.410 4 I HA 0.333 4.502 4.170 -0.002 0.000 0.286 4 I C -0.328 175.613 176.117 -0.293 0.000 1.009 4 I CA -0.999 60.131 61.300 -0.283 0.000 1.111 4 I CB 1.714 39.603 38.000 -0.184 0.000 1.262 4 I HN 0.538 nan 8.210 nan 0.000 0.443 5 H N 8.189 127.012 119.070 -0.411 0.000 2.928 5 H HA 0.076 4.631 4.556 -0.001 0.000 0.338 5 H C -1.790 173.369 175.328 -0.281 0.000 1.047 5 H CA -0.759 55.042 56.048 -0.411 0.000 1.435 5 H CB 1.645 31.053 29.762 -0.589 0.000 1.428 5 H HN 0.346 nan 8.280 nan 0.000 0.590 6 P HA -0.138 nan 4.420 nan 0.000 0.221 6 P C 1.323 178.538 177.300 -0.142 0.000 1.145 6 P CA 1.868 64.758 63.100 -0.349 0.000 0.795 6 P CB 0.016 31.494 31.700 -0.371 0.000 0.775 7 T N -3.916 110.621 114.554 -0.029 0.000 3.085 7 T HA 0.233 4.582 4.350 -0.002 0.000 0.263 7 T C 0.969 175.700 174.700 0.053 0.000 1.127 7 T CA 0.123 62.234 62.100 0.018 0.000 1.103 7 T CB -0.669 68.029 68.868 -0.284 0.000 0.921 7 T HN 0.035 nan 8.240 nan 0.000 0.510 8 A N 1.203 124.037 122.820 0.023 0.000 2.386 8 A HA 0.618 4.937 4.320 -0.002 0.000 0.248 8 A C 0.057 177.686 177.584 0.075 0.000 1.082 8 A CA -0.523 51.553 52.037 0.066 0.000 0.789 8 A CB -0.059 18.951 19.000 0.017 0.000 1.025 8 A HN 0.591 nan 8.150 nan 0.000 0.490 9 I N 2.005 122.651 120.570 0.127 0.000 2.382 9 I HA 0.271 4.440 4.170 -0.002 0.000 0.285 9 I C -0.929 175.295 176.117 0.179 0.000 1.007 9 I CA -0.462 60.914 61.300 0.127 0.000 1.142 9 I CB 1.708 39.763 38.000 0.091 0.000 1.289 9 I HN 0.238 nan 8.210 nan 0.000 0.453 10 V N 5.364 125.333 119.914 0.091 0.000 2.334 10 V HA 0.252 4.371 4.120 -0.002 0.000 0.281 10 V C -0.185 175.945 176.094 0.059 0.000 1.016 10 V CA -0.748 61.586 62.300 0.056 0.000 0.832 10 V CB 1.282 33.101 31.823 -0.005 0.000 0.999 10 V HN 0.560 nan 8.190 nan 0.000 0.439 11 D N 2.964 123.415 120.400 0.085 0.000 2.372 11 D HA 0.163 4.802 4.640 -0.002 0.000 0.243 11 D C 0.337 176.657 176.300 0.032 0.000 1.121 11 D CA -0.169 53.882 54.000 0.084 0.000 0.898 11 D CB 0.989 41.868 40.800 0.130 0.000 1.202 11 D HN 0.596 nan 8.370 nan 0.000 0.428 12 E N -0.067 120.149 120.200 0.027 0.000 2.465 12 E HA 0.264 4.613 4.350 -0.002 0.000 0.260 12 E C 1.071 177.674 176.600 0.005 0.000 0.980 12 E CA 0.996 57.402 56.400 0.010 0.000 0.927 12 E CB 0.179 29.886 29.700 0.011 0.000 0.934 12 E HN 0.593 nan 8.360 nan 0.000 0.459 13 G N 2.606 111.402 108.800 -0.006 0.000 2.259 13 G HA2 -0.220 3.739 3.960 -0.002 0.000 0.217 13 G HA3 -0.220 3.739 3.960 -0.002 0.000 0.217 13 G C 0.406 175.293 174.900 -0.021 0.000 1.001 13 G CA 0.046 45.140 45.100 -0.010 0.000 0.627 13 G HN 1.010 nan 8.290 nan 0.000 0.501 14 A N 0.606 123.410 122.820 -0.028 0.000 2.511 14 A HA 0.588 4.907 4.320 -0.002 0.000 0.242 14 A C 0.677 178.234 177.584 -0.045 0.000 1.069 14 A CA 0.999 53.009 52.037 -0.046 0.000 0.763 14 A CB 0.176 19.140 19.000 -0.059 0.000 1.001 14 A HN 0.798 nan 8.150 nan 0.000 0.498 15 R N 2.523 122.995 120.500 -0.047 0.000 2.265 15 R HA 0.583 4.922 4.340 -0.002 0.000 0.328 15 R C -1.371 174.897 176.300 -0.053 0.000 0.969 15 R CA -0.274 55.800 56.100 -0.045 0.000 0.832 15 R CB 0.353 30.632 30.300 -0.035 0.000 1.139 15 R HN 0.705 nan 8.270 nan 0.000 0.457 16 I N 3.703 124.238 120.570 -0.058 0.000 2.436 16 I HA 0.339 4.508 4.170 -0.002 0.000 0.289 16 I C 0.842 176.919 176.117 -0.066 0.000 1.010 16 I CA -0.994 60.268 61.300 -0.063 0.000 1.098 16 I CB 2.090 40.048 38.000 -0.071 0.000 1.266 16 I HN 0.709 nan 8.210 nan 0.000 0.434 17 G N 3.783 112.547 108.800 -0.059 0.000 2.606 17 G HA2 0.490 4.449 3.960 -0.002 0.000 0.252 17 G HA3 0.490 4.449 3.960 -0.002 0.000 0.252 17 G C 0.147 174.986 174.900 -0.102 0.000 1.206 17 G CA -0.369 44.690 45.100 -0.067 0.000 0.861 17 G HN 0.800 nan 8.290 nan 0.000 0.561 18 A N 0.087 122.807 122.820 -0.166 0.000 2.520 18 A HA 0.412 4.731 4.320 -0.002 0.000 0.235 18 A C 0.941 178.354 177.584 -0.285 0.000 1.065 18 A CA 0.547 52.380 52.037 -0.339 0.000 0.764 18 A CB -0.209 18.456 19.000 -0.559 0.000 1.002 18 A HN 1.333 nan 8.150 nan 0.000 0.502 19 H N -0.555 118.500 119.070 -0.024 0.000 3.080 19 H HA -0.130 4.426 4.556 -0.000 0.000 0.254 19 H C 0.286 175.603 175.328 -0.018 0.000 1.179 19 H CA 0.734 56.773 56.048 -0.016 0.000 1.144 19 H CB -2.136 27.627 29.762 0.001 0.000 1.261 19 H HN 0.543 nan 8.280 nan 0.000 0.333 20 S N 0.311 116.031 115.700 0.035 0.000 2.610 20 S HA 0.620 5.089 4.470 -0.002 0.000 0.273 20 S C 0.836 175.409 174.600 -0.046 0.000 1.274 20 S CA -0.715 57.489 58.200 0.008 0.000 1.023 20 S CB 1.792 64.978 63.200 -0.023 0.000 0.962 20 S HN 0.236 nan 8.310 nan 0.000 0.523 21 R N 1.442 121.909 120.500 -0.054 0.000 2.513 21 R HA 0.575 4.914 4.340 -0.002 0.000 0.301 21 R C -1.213 174.928 176.300 -0.265 0.000 0.968 21 R CA -0.338 55.638 56.100 -0.208 0.000 0.872 21 R CB 1.376 31.626 30.300 -0.084 0.000 1.177 21 R HN 0.498 nan 8.270 nan 0.000 0.444 22 I N 2.405 122.713 120.570 -0.437 0.000 2.418 22 I HA 0.363 4.532 4.170 -0.002 0.000 0.287 22 I C -0.572 175.321 176.117 -0.374 0.000 1.008 22 I CA -0.520 60.629 61.300 -0.253 0.000 1.104 22 I CB 1.262 39.172 38.000 -0.151 0.000 1.264 22 I HN 0.456 nan 8.210 nan 0.000 0.438 23 W N 2.821 124.115 121.300 -0.011 0.000 2.600 23 W HA 0.388 5.050 4.660 0.003 0.000 0.517 23 W C 0.258 176.719 176.519 -0.098 0.000 1.750 23 W CA -0.256 57.064 57.345 -0.041 0.000 1.805 23 W CB 0.193 29.686 29.460 0.055 0.000 2.314 23 W HN 0.293 nan 8.180 nan 0.000 0.726 24 H N 0.769 119.850 119.070 0.018 0.000 2.964 24 H HA -0.058 4.498 4.556 0.000 0.000 0.328 24 H C -0.297 174.978 175.328 -0.089 0.000 1.030 24 H CA 0.246 56.004 56.048 -0.482 0.000 1.445 24 H CB -0.219 28.948 29.762 -0.992 0.000 1.449 24 H HN 0.277 nan 8.280 nan 0.000 0.581 25 W N 0.746 122.161 121.300 0.191 0.000 5.770 25 W HA -0.208 4.449 4.660 -0.005 0.000 0.389 25 W C -1.129 175.482 176.519 0.153 0.000 1.469 25 W CA 0.102 57.538 57.345 0.152 0.000 0.975 25 W CB -2.388 27.148 29.460 0.125 0.000 2.622 25 W HN 0.233 nan 8.180 nan 0.000 1.500 26 V N 0.657 120.736 119.914 0.274 0.000 2.546 26 V HA 0.249 4.368 4.120 -0.002 0.000 0.284 26 V C 0.762 177.009 176.094 0.254 0.000 1.050 26 V CA -0.117 62.316 62.300 0.221 0.000 0.981 26 V CB 1.723 33.625 31.823 0.131 0.000 0.990 26 V HN 0.182 nan 8.190 nan 0.000 0.474 27 H N 5.294 124.449 119.070 0.141 0.000 2.589 27 H HA 0.573 5.126 4.556 -0.005 0.000 0.335 27 H C -1.275 174.032 175.328 -0.034 0.000 1.019 27 H CA -0.904 55.213 56.048 0.116 0.000 1.213 27 H CB 1.370 31.274 29.762 0.238 0.000 1.472 27 H HN 0.542 nan 8.280 nan 0.000 0.508 28 I N 5.425 125.840 120.570 -0.259 0.000 2.378 28 I HA 0.154 4.323 4.170 -0.002 0.000 0.291 28 I C 0.185 176.039 176.117 -0.438 0.000 0.992 28 I CA -0.632 60.413 61.300 -0.425 0.000 1.154 28 I CB 1.349 39.224 38.000 -0.209 0.000 1.315 28 I HN 0.562 nan 8.210 nan 0.000 0.448 29 C N 3.939 122.918 119.300 -0.534 0.000 2.595 29 C HA 0.192 4.651 4.460 -0.002 0.000 0.384 29 C C 2.061 176.980 174.990 -0.118 0.000 1.289 29 C CA -0.231 58.638 59.018 -0.248 0.000 2.372 29 C CB 0.755 28.380 27.740 -0.191 0.000 2.593 29 C HN 1.039 nan 8.230 nan 0.000 0.639 30 G N 1.098 109.882 108.800 -0.027 0.000 2.479 30 G HA2 -0.043 3.916 3.960 -0.002 0.000 0.220 30 G HA3 -0.043 3.916 3.960 -0.002 0.000 0.220 30 G C 1.517 176.401 174.900 -0.027 0.000 1.115 30 G CA 0.981 46.072 45.100 -0.015 0.000 0.757 30 G HN 0.988 nan 8.290 nan 0.000 0.560 31 G N 0.208 108.990 108.800 -0.031 0.000 2.712 31 G HA2 0.375 4.334 3.960 -0.002 0.000 0.212 31 G HA3 0.375 4.334 3.960 -0.002 0.000 0.212 31 G C 0.859 175.735 174.900 -0.041 0.000 1.142 31 G CA 0.690 45.776 45.100 -0.023 0.000 0.789 31 G HN 0.676 nan 8.290 nan 0.000 0.535 32 A N 0.226 122.998 122.820 -0.081 0.000 2.445 32 A HA 0.549 4.868 4.320 -0.002 0.000 0.242 32 A C -0.005 177.537 177.584 -0.070 0.000 1.075 32 A CA -0.022 51.954 52.037 -0.102 0.000 0.777 32 A CB 0.382 19.281 19.000 -0.170 0.000 1.013 32 A HN 0.329 nan 8.150 nan 0.000 0.493 33 E N 0.696 120.862 120.200 -0.057 0.000 2.234 33 E HA 0.583 4.931 4.350 -0.002 0.000 0.266 33 E C -1.440 175.131 176.600 -0.049 0.000 0.877 33 E CA -0.254 56.121 56.400 -0.041 0.000 0.758 33 E CB 1.975 31.667 29.700 -0.014 0.000 1.170 33 E HN 0.571 nan 8.360 nan 0.000 0.415 34 I N 1.732 122.271 120.570 -0.051 0.000 2.533 34 I HA 0.335 4.504 4.170 -0.002 0.000 0.290 34 I C 0.629 176.724 176.117 -0.037 0.000 1.056 34 I CA -0.700 60.569 61.300 -0.052 0.000 1.057 34 I CB 2.047 40.006 38.000 -0.068 0.000 1.240 34 I HN 0.575 nan 8.210 nan 0.000 0.423 35 G N 4.439 113.225 108.800 -0.024 0.000 2.504 35 G HA2 0.343 4.302 3.960 -0.002 0.000 0.257 35 G HA3 0.343 4.302 3.960 -0.002 0.000 0.257 35 G C -0.348 174.547 174.900 -0.008 0.000 1.451 35 G CA -0.384 44.708 45.100 -0.012 0.000 1.059 35 G HN 0.625 nan 8.290 nan 0.000 0.550 36 E N -0.821 119.385 120.200 0.009 0.000 2.277 36 E HA 0.435 4.784 4.350 -0.002 0.000 0.274 36 E C 0.684 177.322 176.600 0.063 0.000 1.022 36 E CA 0.151 56.568 56.400 0.028 0.000 0.853 36 E CB 1.303 31.031 29.700 0.046 0.000 1.086 36 E HN 0.886 nan 8.360 nan 0.000 0.397 37 G N 1.589 110.447 108.800 0.098 0.000 2.160 37 G HA2 -0.298 3.661 3.960 -0.002 0.000 0.251 37 G HA3 -0.298 3.661 3.960 -0.002 0.000 0.251 37 G C 0.232 175.176 174.900 0.073 0.000 1.008 37 G CA 0.011 45.174 45.100 0.105 0.000 0.724 37 G HN 0.528 nan 8.290 nan 0.000 0.514 38 C N -0.326 119.004 119.300 0.050 0.000 2.422 38 C HA 0.836 5.295 4.460 -0.002 0.000 0.364 38 C C 1.076 176.099 174.990 0.055 0.000 1.251 38 C CA 0.388 59.428 59.018 0.036 0.000 2.441 38 C CB 1.599 29.343 27.740 0.006 0.000 2.393 38 C HN 0.717 nan 8.230 nan 0.000 0.606 39 S N 0.642 116.378 115.700 0.061 0.000 2.571 39 S HA 0.756 5.225 4.470 -0.002 0.000 0.284 39 S C -1.568 173.093 174.600 0.102 0.000 1.128 39 S CA -0.448 57.828 58.200 0.127 0.000 0.970 39 S CB 0.451 63.748 63.200 0.162 0.000 1.039 39 S HN 0.482 nan 8.310 nan 0.000 0.485 40 L N 4.371 125.692 121.223 0.163 0.000 2.342 40 L HA 0.626 4.965 4.340 -0.002 0.000 0.276 40 L C 0.927 177.955 176.870 0.262 0.000 0.997 40 L CA -0.040 54.875 54.840 0.125 0.000 0.838 40 L CB 1.359 43.448 42.059 0.050 0.000 1.224 40 L HN 0.806 nan 8.230 nan 0.000 0.416 41 G N 1.374 110.271 108.800 0.162 0.000 2.621 41 G HA2 0.212 4.171 3.960 -0.002 0.000 0.271 41 G HA3 0.212 4.171 3.960 -0.002 0.000 0.271 41 G C -0.333 174.678 174.900 0.184 0.000 1.236 41 G CA -0.479 44.706 45.100 0.142 0.000 0.958 41 G HN 0.612 nan 8.290 nan 0.000 0.512 42 Q N -0.437 119.459 119.800 0.160 0.000 2.308 42 Q HA -0.102 4.237 4.340 -0.002 0.000 0.313 42 Q C 0.891 177.013 176.000 0.204 0.000 1.075 42 Q CA 1.070 57.002 55.803 0.216 0.000 0.995 42 Q CB -0.055 28.780 28.738 0.160 0.000 1.107 42 Q HN 0.740 nan 8.270 nan 0.000 0.380 43 N N 1.565 120.427 118.700 0.271 0.000 2.753 43 N HA -0.196 4.543 4.740 -0.002 0.000 0.251 43 N C -1.165 174.448 175.510 0.171 0.000 1.097 43 N CA 0.810 53.998 53.050 0.229 0.000 0.786 43 N CB -1.138 37.452 38.487 0.171 0.000 1.137 43 N HN 0.324 nan 8.380 nan 0.000 0.566 44 V N 0.831 120.834 119.914 0.148 0.000 2.901 44 V HA 0.173 4.292 4.120 -0.002 0.000 0.307 44 V C 0.540 176.721 176.094 0.145 0.000 1.084 44 V CA 0.762 63.123 62.300 0.101 0.000 1.184 44 V CB 0.210 32.065 31.823 0.053 0.000 0.941 44 V HN 0.276 nan 8.190 nan 0.000 0.493 45 F N 4.695 124.610 119.950 -0.060 0.000 2.532 45 F HA 0.731 5.256 4.527 -0.004 0.000 0.321 45 F C -0.630 175.061 175.800 -0.182 0.000 1.089 45 F CA -0.685 57.255 58.000 -0.100 0.000 0.926 45 F CB 1.818 40.748 39.000 -0.115 0.000 1.168 45 F HN 0.201 nan 8.300 nan 0.000 0.459 46 V N 5.651 124.801 119.914 -1.273 0.000 2.525 46 V HA 0.622 4.741 4.120 -0.002 0.000 0.299 46 V C 0.457 175.767 176.094 -1.306 0.000 1.034 46 V CA -0.524 61.167 62.300 -1.014 0.000 0.863 46 V CB 1.091 32.593 31.823 -0.536 0.000 0.999 46 V HN 1.063 nan 8.190 nan 0.000 0.423 47 G N 2.509 110.816 108.800 -0.822 0.000 2.553 47 G HA2 0.150 4.109 3.960 -0.002 0.000 0.278 47 G HA3 0.150 4.109 3.960 -0.002 0.000 0.278 47 G C 0.674 175.435 174.900 -0.232 0.000 1.349 47 G CA -0.299 44.590 45.100 -0.352 0.000 1.037 47 G HN 0.625 nan 8.290 nan 0.000 0.508 48 N N -0.693 117.967 118.700 -0.067 0.000 2.251 48 N HA -0.049 4.690 4.740 -0.002 0.000 0.181 48 N C 1.343 176.835 175.510 -0.031 0.000 1.019 48 N CA 0.357 53.381 53.050 -0.044 0.000 0.862 48 N CB 0.123 38.623 38.487 0.022 0.000 0.992 48 N HN 0.363 nan 8.380 nan 0.000 0.429 49 R N 1.640 122.136 120.500 -0.007 0.000 4.071 49 R HA 0.282 4.621 4.340 -0.002 0.000 0.220 49 R C -1.353 174.869 176.300 -0.131 0.000 1.614 49 R CA 0.046 56.160 56.100 0.023 0.000 1.505 49 R CB -0.291 30.070 30.300 0.102 0.000 1.384 49 R HN -0.166 nan 8.270 nan 0.000 0.758 50 V N 3.123 122.956 119.914 -0.135 0.000 2.733 50 V HA 0.445 4.564 4.120 -0.002 0.000 0.306 50 V C -0.539 175.508 176.094 -0.080 0.000 1.084 50 V CA -0.897 61.229 62.300 -0.291 0.000 0.905 50 V CB 2.325 33.964 31.823 -0.307 0.000 1.010 50 V HN 0.526 nan 8.190 nan 0.000 0.424 51 R N 4.486 125.003 120.500 0.028 0.000 2.480 51 R HA 0.755 5.094 4.340 -0.002 0.000 0.306 51 R C -1.398 174.917 176.300 0.024 0.000 0.958 51 R CA -0.617 55.538 56.100 0.091 0.000 0.861 51 R CB 2.497 32.919 30.300 0.204 0.000 1.171 51 R HN 0.582 nan 8.270 nan 0.000 0.445 52 I N 1.603 122.160 120.570 -0.022 0.000 2.465 52 I HA 0.329 4.498 4.170 -0.002 0.000 0.291 52 I C 0.913 177.020 176.117 -0.015 0.000 1.014 52 I CA -0.564 60.713 61.300 -0.039 0.000 1.093 52 I CB 2.158 40.113 38.000 -0.076 0.000 1.267 52 I HN 0.720 nan 8.210 nan 0.000 0.431 53 G N 5.152 113.948 108.800 -0.005 0.000 2.514 53 G HA2 0.161 4.120 3.960 -0.002 0.000 0.245 53 G HA3 0.161 4.120 3.960 -0.002 0.000 0.245 53 G C -0.086 174.816 174.900 0.004 0.000 1.488 53 G CA -0.476 44.626 45.100 0.003 0.000 1.063 53 G HN 0.598 nan 8.290 nan 0.000 0.557 54 N N -0.150 118.559 118.700 0.015 0.000 2.487 54 N HA 0.281 5.020 4.740 -0.002 0.000 0.292 54 N C 0.497 176.028 175.510 0.035 0.000 1.108 54 N CA -0.459 52.607 53.050 0.026 0.000 0.956 54 N CB 1.595 40.102 38.487 0.035 0.000 1.176 54 N HN 0.655 nan 8.380 nan 0.000 0.484 55 R N -0.225 120.302 120.500 0.045 0.000 3.525 55 R HA -0.157 4.182 4.340 -0.002 0.000 0.276 55 R C -1.328 175.004 176.300 0.053 0.000 1.116 55 R CA 0.109 56.244 56.100 0.058 0.000 0.745 55 R CB -1.599 28.742 30.300 0.069 0.000 1.185 55 R HN 0.353 nan 8.270 nan 0.000 0.454 56 V N 1.842 121.773 119.914 0.030 0.000 2.432 56 V HA 0.206 4.325 4.120 -0.002 0.000 0.271 56 V C 0.615 176.702 176.094 -0.011 0.000 1.046 56 V CA 0.126 62.432 62.300 0.009 0.000 0.945 56 V CB 1.511 33.327 31.823 -0.012 0.000 0.992 56 V HN 0.152 nan 8.190 nan 0.000 0.471 57 K N 6.139 126.510 120.400 -0.049 0.000 2.339 57 K HA 0.618 4.937 4.320 -0.002 0.000 0.264 57 K C -1.015 175.377 176.600 -0.346 0.000 0.986 57 K CA -0.330 55.876 56.287 -0.135 0.000 0.866 57 K CB 1.693 34.159 32.500 -0.057 0.000 1.103 57 K HN 0.547 nan 8.250 nan 0.000 0.441 58 I N 3.753 124.188 120.570 -0.225 0.000 2.382 58 I HA 0.136 4.305 4.170 -0.002 0.000 0.286 58 I C 0.209 176.214 176.117 -0.186 0.000 1.002 58 I CA -0.927 60.243 61.300 -0.216 0.000 1.135 58 I CB 1.396 39.339 38.000 -0.094 0.000 1.288 58 I HN 0.383 nan 8.210 nan 0.000 0.448 59 Q N 3.718 123.368 119.800 -0.250 0.000 2.308 59 Q HA 0.302 4.641 4.340 -0.002 0.000 0.207 59 Q C -0.223 175.734 176.000 -0.073 0.000 1.035 59 Q CA -0.607 55.103 55.803 -0.154 0.000 1.008 59 Q CB 0.383 29.027 28.738 -0.156 0.000 1.168 59 Q HN 0.416 nan 8.270 nan 0.000 0.565 60 N N 2.049 120.722 118.700 -0.046 0.000 2.395 60 N HA -0.058 4.681 4.740 -0.002 0.000 0.246 60 N C -0.082 175.425 175.510 -0.005 0.000 1.246 60 N CA 0.339 53.386 53.050 -0.006 0.000 0.879 60 N CB 0.026 38.509 38.487 -0.008 0.000 1.098 60 N HN 0.435 nan 8.380 nan 0.000 0.444 61 N N -1.697 117.017 118.700 0.024 0.000 2.776 61 N HA -0.159 4.580 4.740 -0.002 0.000 0.249 61 N C -1.306 174.203 175.510 -0.001 0.000 1.111 61 N CA 0.397 53.459 53.050 0.019 0.000 0.711 61 N CB -1.463 37.028 38.487 0.006 0.000 1.065 61 N HN 0.205 nan 8.380 nan 0.000 0.556 62 V N 0.607 120.520 119.914 -0.002 0.000 2.394 62 V HA 0.373 4.492 4.120 -0.002 0.000 0.282 62 V C 0.525 176.620 176.094 0.002 0.000 1.031 62 V CA -0.479 61.816 62.300 -0.008 0.000 0.881 62 V CB 2.031 33.848 31.823 -0.010 0.000 0.982 62 V HN 0.166 nan 8.190 nan 0.000 0.451 63 S N 3.889 119.559 115.700 -0.049 0.000 2.423 63 S HA 0.372 4.841 4.470 -0.002 0.000 0.317 63 S C -0.149 174.283 174.600 -0.280 0.000 1.065 63 S CA -0.449 57.623 58.200 -0.214 0.000 1.111 63 S CB 1.196 64.052 63.200 -0.573 0.000 0.968 63 S HN 0.470 nan 8.310 nan 0.000 0.474 64 V N 5.621 125.403 119.914 -0.219 0.000 2.299 64 V HA 0.227 4.346 4.120 -0.002 0.000 0.255 64 V C -0.493 175.420 176.094 -0.301 0.000 1.100 64 V CA -0.524 61.602 62.300 -0.290 0.000 0.938 64 V CB -1.168 30.463 31.823 -0.321 0.000 1.139 64 V HN 0.684 nan 8.190 nan 0.000 0.490 65 Y N 1.203 121.466 120.300 -0.062 0.000 2.299 65 Y HA 0.248 4.796 4.550 -0.003 0.000 0.335 65 Y C 1.120 176.906 175.900 -0.191 0.000 1.287 65 Y CA -0.903 57.189 58.100 -0.014 0.000 1.424 65 Y CB 0.285 38.722 38.460 -0.039 0.000 1.326 65 Y HN 0.529 nan 8.280 nan 0.000 0.567 66 D N 1.180 121.639 120.400 0.098 0.000 2.571 66 D HA -0.063 4.576 4.640 -0.002 0.000 0.231 66 D C 0.286 176.505 176.300 -0.135 0.000 1.133 66 D CA 1.156 55.149 54.000 -0.013 0.000 0.862 66 D CB -0.009 40.906 40.800 0.191 0.000 1.179 66 D HN 0.609 nan 8.370 nan 0.000 0.474 67 N N -0.819 117.720 118.700 -0.267 0.000 2.967 67 N HA -0.157 4.582 4.740 -0.002 0.000 0.241 67 N C -1.030 174.127 175.510 -0.589 0.000 0.983 67 N CA 0.506 53.386 53.050 -0.283 0.000 0.918 67 N CB -0.804 37.734 38.487 0.085 0.000 1.109 67 N HN 0.159 nan 8.380 nan 0.000 0.567 68 V N 0.929 120.354 119.914 -0.814 0.000 2.427 68 V HA 0.602 4.721 4.120 -0.002 0.000 0.286 68 V C -0.211 175.247 176.094 -1.060 0.000 1.034 68 V CA -0.190 61.637 62.300 -0.789 0.000 0.893 68 V CB 0.783 32.100 31.823 -0.845 0.000 0.982 68 V HN 0.095 nan 8.190 nan 0.000 0.452 69 F N 4.979 124.806 119.950 -0.204 0.000 2.536 69 F HA 0.628 5.154 4.527 -0.002 0.000 0.322 69 F C -0.284 175.437 175.800 -0.132 0.000 1.144 69 F CA -0.649 57.268 58.000 -0.140 0.000 0.924 69 F CB 1.539 40.490 39.000 -0.081 0.000 1.181 69 F HN 0.165 nan 8.300 nan 0.000 0.438 70 L N 3.568 124.795 121.223 0.007 0.000 2.319 70 L HA 0.481 4.820 4.340 -0.002 0.000 0.281 70 L C 0.132 177.007 176.870 0.010 0.000 1.005 70 L CA -0.676 54.155 54.840 -0.014 0.000 0.828 70 L CB 1.475 43.499 42.059 -0.058 0.000 1.227 70 L HN 0.608 nan 8.230 nan 0.000 0.415 71 E N 1.414 121.618 120.200 0.007 0.000 2.397 71 E HA 0.079 4.428 4.350 -0.002 0.000 0.254 71 E C -0.704 175.888 176.600 -0.015 0.000 1.231 71 E CA -0.770 55.627 56.400 -0.005 0.000 0.954 71 E CB 0.771 30.459 29.700 -0.021 0.000 1.024 71 E HN 0.445 nan 8.360 nan 0.000 0.481 72 D N 1.521 121.915 120.400 -0.010 0.000 2.506 72 D HA -0.067 4.572 4.640 -0.002 0.000 0.234 72 D C -0.128 176.162 176.300 -0.016 0.000 1.143 72 D CA 0.807 54.807 54.000 0.000 0.000 0.871 72 D CB 0.199 41.009 40.800 0.016 0.000 1.190 72 D HN 0.356 nan 8.370 nan 0.000 0.459 73 D N -0.728 119.680 120.400 0.014 0.000 3.076 73 D HA -0.164 4.474 4.640 -0.002 0.000 0.218 73 D C -0.277 176.032 176.300 0.015 0.000 1.156 73 D CA 0.399 54.418 54.000 0.031 0.000 0.921 73 D CB -1.333 39.491 40.800 0.040 0.000 1.113 73 D HN 0.108 nan 8.370 nan 0.000 0.418 74 V N 0.305 120.221 119.914 0.004 0.000 2.811 74 V HA 0.288 4.407 4.120 -0.002 0.000 0.302 74 V C 0.416 176.563 176.094 0.088 0.000 1.063 74 V CA -0.086 62.227 62.300 0.022 0.000 1.088 74 V CB 0.988 32.816 31.823 0.009 0.000 0.982 74 V HN 0.148 nan 8.190 nan 0.000 0.485 75 F N 4.069 123.991 119.950 -0.048 0.000 2.477 75 F HA 0.520 5.047 4.527 -0.000 0.000 0.335 75 F C -0.177 175.588 175.800 -0.059 0.000 1.130 75 F CA -0.549 57.423 58.000 -0.046 0.000 0.948 75 F CB 0.979 39.940 39.000 -0.066 0.000 1.154 75 F HN 0.419 nan 8.300 nan 0.000 0.439 76 C N 5.500 124.542 119.300 -0.431 0.000 2.271 76 C HA 0.653 5.112 4.460 -0.002 0.000 0.323 76 C C 1.002 175.743 174.990 -0.416 0.000 1.245 76 C CA -0.849 58.010 59.018 -0.265 0.000 1.548 76 C CB -0.161 27.503 27.740 -0.128 0.000 2.214 76 C HN 1.052 nan 8.230 nan 0.000 0.477 77 G N 4.362 113.083 108.800 -0.132 0.000 2.667 77 G HA2 0.405 4.364 3.960 -0.002 0.000 0.250 77 G HA3 0.405 4.364 3.960 -0.002 0.000 0.250 77 G C -2.415 172.442 174.900 -0.072 0.000 1.212 77 G CA -0.553 44.552 45.100 0.010 0.000 0.874 77 G HN 0.546 nan 8.290 nan 0.000 0.561 78 P HA 0.050 nan 4.420 nan 0.000 0.263 78 P C 0.188 177.461 177.300 -0.046 0.000 1.195 78 P CA 0.527 63.605 63.100 -0.037 0.000 0.762 78 P CB 0.940 32.634 31.700 -0.009 0.000 0.799 79 S N -0.862 114.806 115.700 -0.053 0.000 3.476 79 S HA -0.226 4.243 4.470 -0.002 0.000 0.309 79 S C 0.725 175.277 174.600 -0.081 0.000 1.222 79 S CA 1.267 59.437 58.200 -0.051 0.000 0.922 79 S CB -2.129 61.050 63.200 -0.034 0.000 1.023 79 S HN 0.749 nan 8.310 nan 0.000 0.591 80 M N -0.413 119.114 119.600 -0.123 0.000 2.207 80 M HA 0.633 5.112 4.480 -0.002 0.000 0.311 80 M C -0.223 175.933 176.300 -0.239 0.000 1.127 80 M CA -0.094 55.088 55.300 -0.196 0.000 1.181 80 M CB 0.335 32.780 32.600 -0.258 0.000 1.409 80 M HN -0.016 nan 8.290 nan 0.000 0.461 81 V N 2.320 122.056 119.914 -0.297 0.000 2.569 81 V HA 0.534 4.653 4.120 -0.002 0.000 0.301 81 V C -0.977 174.962 176.094 -0.259 0.000 1.044 81 V CA -0.431 61.755 62.300 -0.191 0.000 0.874 81 V CB 1.117 32.901 31.823 -0.066 0.000 1.002 81 V HN 0.793 nan 8.190 nan 0.000 0.424 82 F N 2.261 122.240 119.950 0.048 0.000 2.408 82 F HA 0.807 5.334 4.527 -0.001 0.000 0.325 82 F C 0.888 176.792 175.800 0.173 0.000 1.082 82 F CA -0.342 57.705 58.000 0.078 0.000 1.032 82 F CB 2.048 41.079 39.000 0.052 0.000 1.259 82 F HN 0.579 nan 8.300 nan 0.000 0.503 83 T N -1.986 112.762 114.554 0.322 0.000 2.887 83 T HA 0.460 4.809 4.350 -0.002 0.000 0.292 83 T C -0.365 174.349 174.700 0.023 0.000 1.087 83 T CA -0.739 61.436 62.100 0.124 0.000 1.009 83 T CB 1.930 70.830 68.868 0.053 0.000 1.203 83 T HN 0.599 nan 8.240 nan 0.000 0.518 84 N N -1.128 117.473 118.700 -0.165 0.000 2.067 84 N HA 0.203 4.941 4.740 -0.002 0.000 0.227 84 N C -0.795 174.616 175.510 -0.166 0.000 1.348 84 N CA -0.209 52.688 53.050 -0.255 0.000 0.879 84 N CB 0.536 38.639 38.487 -0.641 0.000 1.109 84 N HN 0.461 nan 8.380 nan 0.000 0.501 85 V N 1.907 121.766 119.914 -0.092 0.000 2.495 85 V HA 0.271 4.390 4.120 -0.002 0.000 0.298 85 V C 0.203 176.361 176.094 0.107 0.000 1.031 85 V CA -0.829 61.511 62.300 0.066 0.000 0.871 85 V CB 1.556 33.422 31.823 0.072 0.000 0.988 85 V HN 0.171 nan 8.190 nan 0.000 0.432 86 Y N 4.581 124.895 120.300 0.023 0.000 2.263 86 Y HA -0.028 4.521 4.550 -0.002 0.000 0.292 86 Y C 1.424 177.331 175.900 0.012 0.000 1.130 86 Y CA 1.624 59.735 58.100 0.019 0.000 1.179 86 Y CB 0.569 39.047 38.460 0.030 0.000 0.998 86 Y HN 0.786 nan 8.280 nan 0.000 0.532 87 N N 0.212 118.979 118.700 0.112 0.000 2.723 87 N HA 0.231 4.970 4.740 -0.002 0.000 0.290 87 N C -3.345 172.182 175.510 0.029 0.000 1.882 87 N CA -1.713 51.355 53.050 0.030 0.000 0.851 87 N CB 0.034 38.586 38.487 0.108 0.000 1.234 87 N HN 0.077 nan 8.380 nan 0.000 0.491 88 P HA 0.274 nan 4.420 nan 0.000 0.271 88 P C -0.482 176.818 177.300 -0.000 0.000 1.218 88 P CA -0.145 62.959 63.100 0.007 0.000 0.780 88 P CB 1.065 32.754 31.700 -0.018 0.000 0.901 89 R N 1.350 121.854 120.500 0.007 0.000 2.515 89 R HA 0.405 4.744 4.340 -0.002 0.000 0.291 89 R C 0.886 177.188 176.300 0.002 0.000 1.046 89 R CA -0.705 55.397 56.100 0.003 0.000 0.914 89 R CB 1.815 32.120 30.300 0.008 0.000 1.191 89 R HN 0.506 nan 8.270 nan 0.000 0.435 90 A N 2.281 125.099 122.820 -0.004 0.000 1.940 90 A HA -0.172 4.147 4.320 -0.002 0.000 0.219 90 A C 1.667 179.251 177.584 -0.000 0.000 1.176 90 A CA 2.244 54.278 52.037 -0.004 0.000 0.631 90 A CB -0.175 18.820 19.000 -0.009 0.000 0.814 90 A HN 0.717 nan 8.150 nan 0.000 0.446 91 A N -1.207 121.614 122.820 0.001 0.000 2.206 91 A HA 0.390 4.709 4.320 -0.002 0.000 0.211 91 A C 0.732 178.319 177.584 0.004 0.000 1.158 91 A CA 0.346 52.383 52.037 0.001 0.000 0.761 91 A CB -0.302 18.698 19.000 0.001 0.000 0.801 91 A HN 0.425 nan 8.150 nan 0.000 0.473 92 I N 0.638 121.213 120.570 0.007 0.000 2.495 92 I HA 0.152 4.321 4.170 -0.002 0.000 0.277 92 I C -0.148 175.977 176.117 0.014 0.000 1.045 92 I CA -0.433 60.873 61.300 0.011 0.000 1.135 92 I CB 1.260 39.268 38.000 0.014 0.000 1.241 92 I HN 0.158 nan 8.210 nan 0.000 0.469 93 E N 6.415 126.621 120.200 0.010 0.000 2.415 93 E HA 0.079 4.428 4.350 -0.002 0.000 0.263 93 E C 0.043 176.650 176.600 0.011 0.000 0.995 93 E CA 0.316 56.722 56.400 0.011 0.000 0.915 93 E CB 0.696 30.396 29.700 0.000 0.000 0.951 93 E HN 0.521 nan 8.360 nan 0.000 0.449 94 R N 3.766 124.286 120.500 0.033 0.000 2.662 94 R HA 0.127 4.466 4.340 -0.002 0.000 0.396 94 R C 1.138 177.433 176.300 -0.008 0.000 1.096 94 R CA -0.178 55.947 56.100 0.043 0.000 1.081 94 R CB 0.459 30.815 30.300 0.093 0.000 1.382 94 R HN 0.388 nan 8.270 nan 0.000 0.580 95 K N 0.375 120.699 120.400 -0.127 0.000 2.280 95 K HA -0.082 4.237 4.320 -0.002 0.000 0.202 95 K C 1.691 177.923 176.600 -0.613 0.000 1.047 95 K CA 1.610 57.597 56.287 -0.500 0.000 0.942 95 K CB 0.141 32.461 32.500 -0.300 0.000 0.739 95 K HN 0.079 nan 8.250 nan 0.000 0.457 96 S N 0.327 115.862 115.700 -0.275 0.000 2.575 96 S HA 0.045 4.514 4.470 -0.002 0.000 0.215 96 S C 0.827 175.364 174.600 -0.106 0.000 0.966 96 S CA 0.033 58.122 58.200 -0.186 0.000 0.911 96 S CB 0.127 63.267 63.200 -0.100 0.000 0.780 96 S HN 0.223 nan 8.310 nan 0.000 0.514 97 E N 0.452 120.612 120.200 -0.066 0.000 2.624 97 E HA 0.195 4.544 4.350 -0.002 0.000 0.210 97 E C -0.927 175.786 176.600 0.188 0.000 0.997 97 E CA -0.566 55.866 56.400 0.053 0.000 0.999 97 E CB 0.281 30.023 29.700 0.069 0.000 1.040 97 E HN 0.447 nan 8.360 nan 0.000 0.469 98 Y N 1.788 122.107 120.300 0.031 0.000 2.702 98 Y HA 0.065 4.613 4.550 -0.003 0.000 0.336 98 Y C 0.941 176.872 175.900 0.051 0.000 1.235 98 Y CA -0.112 58.012 58.100 0.041 0.000 1.492 98 Y CB 0.181 38.665 38.460 0.039 0.000 1.308 98 Y HN -0.102 nan 8.280 nan 0.000 0.589 99 R N 1.832 122.454 120.500 0.203 0.000 2.664 99 R HA 0.309 4.648 4.340 -0.002 0.000 0.286 99 R C -0.987 175.395 176.300 0.137 0.000 0.967 99 R CA -1.128 55.056 56.100 0.139 0.000 0.933 99 R CB 1.330 31.689 30.300 0.098 0.000 1.146 99 R HN 0.517 nan 8.270 nan 0.000 0.468 100 D N 1.146 121.638 120.400 0.153 0.000 2.341 100 D HA 0.142 4.780 4.640 -0.002 0.000 0.245 100 D C -0.351 176.041 176.300 0.154 0.000 1.106 100 D CA 0.449 54.570 54.000 0.202 0.000 0.905 100 D CB 1.321 42.270 40.800 0.248 0.000 1.202 100 D HN 0.302 nan 8.370 nan 0.000 0.426 101 T N 2.068 116.704 114.554 0.137 0.000 2.833 101 T HA 0.483 4.832 4.350 -0.002 0.000 0.297 101 T C 0.247 175.029 174.700 0.137 0.000 1.015 101 T CA -0.494 61.679 62.100 0.121 0.000 0.963 101 T CB 0.347 69.286 68.868 0.118 0.000 0.955 101 T HN 0.141 nan 8.240 nan 0.000 0.449 102 I N 3.216 123.877 120.570 0.151 0.000 2.378 102 I HA 0.482 4.651 4.170 -0.002 0.000 0.291 102 I C -0.483 175.693 176.117 0.099 0.000 0.992 102 I CA -1.090 60.300 61.300 0.149 0.000 1.154 102 I CB 1.797 39.866 38.000 0.114 0.000 1.315 102 I HN 0.249 nan 8.210 nan 0.000 0.448 103 V N 6.687 126.650 119.914 0.082 0.000 2.378 103 V HA 0.453 4.572 4.120 -0.002 0.000 0.288 103 V C 0.274 176.378 176.094 0.017 0.000 1.016 103 V CA -0.843 61.494 62.300 0.062 0.000 0.840 103 V CB 1.322 33.202 31.823 0.096 0.000 0.994 103 V HN 0.629 nan 8.190 nan 0.000 0.431 104 R N 2.179 122.670 120.500 -0.015 0.000 2.541 104 R HA 0.333 4.672 4.340 -0.002 0.000 0.263 104 R C 0.307 176.529 176.300 -0.129 0.000 1.112 104 R CA -0.716 55.353 56.100 -0.052 0.000 1.170 104 R CB 0.523 30.794 30.300 -0.048 0.000 1.167 104 R HN 0.829 nan 8.270 nan 0.000 0.582 105 Q N 0.178 119.884 119.800 -0.157 0.000 2.304 105 Q HA 0.019 4.358 4.340 -0.002 0.000 0.315 105 Q C 0.551 176.201 176.000 -0.584 0.000 1.075 105 Q CA 1.503 57.158 55.803 -0.247 0.000 0.988 105 Q CB 0.113 28.752 28.738 -0.164 0.000 1.146 105 Q HN 0.818 nan 8.270 nan 0.000 0.383 106 G N 2.125 110.619 108.800 -0.511 0.000 2.212 106 G HA2 -0.345 3.614 3.960 -0.002 0.000 0.266 106 G HA3 -0.345 3.614 3.960 -0.002 0.000 0.266 106 G C 0.243 174.904 174.900 -0.397 0.000 0.978 106 G CA 0.140 44.809 45.100 -0.720 0.000 0.632 106 G HN 1.080 nan 8.290 nan 0.000 0.537 107 A N -0.144 122.512 122.820 -0.274 0.000 2.483 107 A HA 0.602 4.921 4.320 -0.002 0.000 0.238 107 A C 0.614 178.167 177.584 -0.052 0.000 1.070 107 A CA 1.476 53.445 52.037 -0.113 0.000 0.770 107 A CB 0.380 19.337 19.000 -0.071 0.000 1.008 107 A HN 0.790 nan 8.150 nan 0.000 0.497 108 T N 2.500 116.993 114.554 -0.101 0.000 2.792 108 T HA 0.525 4.874 4.350 -0.002 0.000 0.280 108 T C -0.486 174.032 174.700 -0.304 0.000 0.990 108 T CA -0.130 61.842 62.100 -0.214 0.000 0.960 108 T CB 0.493 69.024 68.868 -0.561 0.000 0.939 108 T HN 0.438 nan 8.240 nan 0.000 0.439 109 L N 3.303 124.442 121.223 -0.140 0.000 2.295 109 L HA 0.528 4.866 4.340 -0.002 0.000 0.281 109 L C 1.196 177.983 176.870 -0.137 0.000 1.018 109 L CA -0.927 53.819 54.840 -0.157 0.000 0.841 109 L CB 1.053 43.033 42.059 -0.132 0.000 1.218 109 L HN 0.725 nan 8.230 nan 0.000 0.424 110 G N 2.085 110.770 108.800 -0.191 0.000 2.664 110 G HA2 0.372 4.331 3.960 -0.002 0.000 0.242 110 G HA3 0.372 4.331 3.960 -0.002 0.000 0.242 110 G C 0.365 175.241 174.900 -0.041 0.000 1.225 110 G CA -0.231 44.809 45.100 -0.100 0.000 0.849 110 G HN 0.790 nan 8.290 nan 0.000 0.581 111 A N 0.848 123.674 122.820 0.009 0.000 2.580 111 A HA 0.210 4.529 4.320 -0.002 0.000 0.244 111 A C 1.389 178.956 177.584 -0.028 0.000 1.045 111 A CA 0.930 52.967 52.037 0.001 0.000 0.761 111 A CB -0.336 18.678 19.000 0.023 0.000 0.962 111 A HN 1.486 nan 8.150 nan 0.000 0.512 112 N N -0.977 117.693 118.700 -0.050 0.000 2.741 112 N HA -0.201 4.538 4.740 -0.002 0.000 0.251 112 N C 0.256 175.728 175.510 -0.064 0.000 1.112 112 N CA 1.210 54.228 53.050 -0.054 0.000 0.750 112 N CB -2.197 36.271 38.487 -0.032 0.000 1.119 112 N HN 1.304 nan 8.380 nan 0.000 0.561 113 C N -1.920 117.328 119.300 -0.087 0.000 2.553 113 C HA 0.797 5.256 4.460 -0.002 0.000 0.345 113 C C 0.835 175.747 174.990 -0.129 0.000 1.369 113 C CA -0.348 58.613 59.018 -0.094 0.000 2.447 113 C CB 0.916 28.595 27.740 -0.101 0.000 2.358 113 C HN 0.450 nan 8.230 nan 0.000 0.676 114 T N 0.982 115.470 114.554 -0.110 0.000 2.916 114 T HA 0.558 4.907 4.350 -0.002 0.000 0.298 114 T C -0.961 173.687 174.700 -0.087 0.000 1.031 114 T CA -0.354 61.679 62.100 -0.110 0.000 0.993 114 T CB 1.575 70.406 68.868 -0.063 0.000 1.045 114 T HN 0.726 nan 8.240 nan 0.000 0.454 115 V N 3.131 122.995 119.914 -0.082 0.000 2.350 115 V HA 0.332 4.451 4.120 -0.002 0.000 0.285 115 V C 0.137 176.269 176.094 0.064 0.000 1.014 115 V CA -0.842 61.459 62.300 0.002 0.000 0.831 115 V CB 1.575 33.423 31.823 0.042 0.000 1.000 115 V HN 0.777 nan 8.190 nan 0.000 0.433 116 V N 4.995 124.947 119.914 0.063 0.000 2.479 116 V HA 0.039 4.158 4.120 -0.002 0.000 0.281 116 V C 0.963 177.148 176.094 0.152 0.000 1.031 116 V CA -0.477 61.877 62.300 0.089 0.000 1.038 116 V CB 0.548 32.415 31.823 0.073 0.000 0.981 116 V HN 1.156 nan 8.190 nan 0.000 0.478 117 C N 4.017 123.415 119.300 0.164 0.000 2.550 117 C HA 0.513 4.972 4.460 -0.002 0.000 0.406 117 C C 1.649 176.741 174.990 0.170 0.000 1.366 117 C CA 0.190 59.305 59.018 0.161 0.000 1.712 117 C CB -0.901 26.914 27.740 0.125 0.000 2.613 117 C HN 1.655 nan 8.230 nan 0.000 0.608 118 G N 1.712 110.587 108.800 0.125 0.000 2.254 118 G HA2 0.174 4.133 3.960 -0.002 0.000 0.225 118 G HA3 0.174 4.133 3.960 -0.002 0.000 0.225 118 G C 0.321 175.272 174.900 0.085 0.000 1.003 118 G CA 0.207 45.359 45.100 0.086 0.000 0.622 118 G HN 2.127 nan 8.290 nan 0.000 0.507 119 A N 0.437 123.320 122.820 0.105 0.000 2.371 119 A HA 0.694 5.013 4.320 -0.002 0.000 0.257 119 A C 0.455 178.095 177.584 0.093 0.000 1.089 119 A CA 1.181 53.274 52.037 0.093 0.000 0.794 119 A CB 0.514 19.572 19.000 0.097 0.000 1.029 119 A HN 0.710 nan 8.150 nan 0.000 0.488 120 T N 2.308 116.908 114.554 0.078 0.000 2.824 120 T HA 0.533 4.882 4.350 -0.002 0.000 0.280 120 T C -0.238 174.504 174.700 0.069 0.000 0.995 120 T CA 0.044 62.188 62.100 0.074 0.000 1.009 120 T CB 0.544 69.448 68.868 0.060 0.000 0.955 120 T HN 0.422 nan 8.240 nan 0.000 0.452 121 I N 2.676 123.287 120.570 0.067 0.000 2.362 121 I HA 0.418 4.587 4.170 -0.002 0.000 0.289 121 I C 1.162 177.296 176.117 0.028 0.000 0.994 121 I CA -0.769 60.563 61.300 0.053 0.000 1.158 121 I CB 1.379 39.414 38.000 0.059 0.000 1.315 121 I HN 0.683 nan 8.210 nan 0.000 0.451 122 G N 5.459 114.275 108.800 0.026 0.000 2.634 122 G HA2 0.265 4.224 3.960 -0.002 0.000 0.255 122 G HA3 0.265 4.224 3.960 -0.002 0.000 0.255 122 G C -0.001 174.850 174.900 -0.082 0.000 1.205 122 G CA -0.634 44.464 45.100 -0.003 0.000 0.884 122 G HN 0.593 nan 8.290 nan 0.000 0.549 123 R N -0.432 119.985 120.500 -0.137 0.000 2.538 123 R HA 0.069 4.408 4.340 -0.002 0.000 0.282 123 R C -0.342 175.747 176.300 -0.351 0.000 1.009 123 R CA 0.289 56.235 56.100 -0.256 0.000 1.063 123 R CB -0.103 30.108 30.300 -0.148 0.000 0.945 123 R HN 0.652 nan 8.270 nan 0.000 0.414 124 Y N -1.475 118.697 120.300 -0.214 0.000 4.604 124 Y HA -0.343 4.206 4.550 -0.001 0.000 0.230 124 Y C 0.794 176.680 175.900 -0.024 0.000 1.066 124 Y CA 0.493 58.519 58.100 -0.124 0.000 1.990 124 Y CB -2.196 36.183 38.460 -0.135 0.000 1.619 124 Y HN 0.815 nan 8.280 nan 0.000 0.649 125 A N 0.029 122.870 122.820 0.036 0.000 2.475 125 A HA 0.430 4.749 4.320 -0.002 0.000 0.239 125 A C -0.347 177.358 177.584 0.203 0.000 1.087 125 A CA 0.639 52.758 52.037 0.136 0.000 0.779 125 A CB 0.214 19.258 19.000 0.073 0.000 1.036 125 A HN 0.517 nan 8.150 nan 0.000 0.506 126 F N 1.013 121.005 119.950 0.069 0.000 2.612 126 F HA 0.472 4.998 4.527 -0.001 0.000 0.332 126 F C -0.754 175.061 175.800 0.025 0.000 1.167 126 F CA -0.599 57.431 58.000 0.051 0.000 0.970 126 F CB 1.727 40.762 39.000 0.059 0.000 1.234 126 F HN 0.311 nan 8.300 nan 0.000 0.453 127 V N 5.961 125.843 119.914 -0.053 0.000 2.348 127 V HA 0.441 4.560 4.120 -0.002 0.000 0.270 127 V C 0.868 176.982 176.094 0.033 0.000 1.037 127 V CA -0.510 61.798 62.300 0.013 0.000 0.872 127 V CB 0.855 32.644 31.823 -0.058 0.000 1.002 127 V HN 0.890 nan 8.190 nan 0.000 0.464 128 G N 3.779 112.689 108.800 0.185 0.000 2.630 128 G HA2 0.390 4.348 3.960 -0.002 0.000 0.236 128 G HA3 0.390 4.348 3.960 -0.002 0.000 0.236 128 G C 0.518 175.467 174.900 0.081 0.000 1.248 128 G CA 0.129 45.351 45.100 0.203 0.000 0.844 128 G HN 1.189 nan 8.290 nan 0.000 0.588 129 A N 0.066 122.939 122.820 0.088 0.000 2.584 129 A HA 0.486 4.805 4.320 -0.002 0.000 0.239 129 A C 1.815 179.409 177.584 0.016 0.000 1.043 129 A CA 1.332 53.391 52.037 0.037 0.000 0.756 129 A CB -0.482 18.545 19.000 0.046 0.000 0.963 129 A HN 2.680 nan 8.150 nan 0.000 0.511 130 G N 0.801 109.597 108.800 -0.008 0.000 2.189 130 G HA2 0.084 4.043 3.960 -0.002 0.000 0.267 130 G HA3 0.084 4.043 3.960 -0.002 0.000 0.267 130 G C 0.699 175.589 174.900 -0.016 0.000 0.975 130 G CA 0.852 45.943 45.100 -0.015 0.000 0.644 130 G HN 2.250 nan 8.290 nan 0.000 0.537 131 A N -0.889 121.923 122.820 -0.012 0.000 2.386 131 A HA 0.646 4.965 4.320 -0.002 0.000 0.246 131 A C 0.401 177.971 177.584 -0.024 0.000 1.089 131 A CA 0.602 52.633 52.037 -0.011 0.000 0.790 131 A CB 0.977 19.977 19.000 -0.000 0.000 1.042 131 A HN 1.159 nan 8.150 nan 0.000 0.497 132 V N 2.255 122.158 119.914 -0.018 0.000 2.349 132 V HA 0.264 4.382 4.120 -0.002 0.000 0.284 132 V C -0.328 175.761 176.094 -0.008 0.000 1.014 132 V CA -0.471 61.817 62.300 -0.021 0.000 0.826 132 V CB 1.197 33.007 31.823 -0.021 0.000 1.009 132 V HN 0.599 nan 8.190 nan 0.000 0.431 133 V N 5.886 125.797 119.914 -0.006 0.000 2.432 133 V HA 0.308 4.427 4.120 -0.002 0.000 0.271 133 V C 0.780 176.893 176.094 0.033 0.000 1.046 133 V CA -0.210 62.098 62.300 0.014 0.000 0.945 133 V CB 1.308 33.140 31.823 0.016 0.000 0.992 133 V HN 1.049 nan 8.190 nan 0.000 0.471 134 N N 4.046 122.771 118.700 0.042 0.000 2.305 134 N HA 0.158 4.897 4.740 -0.002 0.000 0.248 134 N C -0.321 175.238 175.510 0.082 0.000 1.290 134 N CA -0.558 52.534 53.050 0.071 0.000 0.873 134 N CB 0.742 39.264 38.487 0.057 0.000 1.261 134 N HN 0.797 nan 8.380 nan 0.000 0.504 135 K N -1.160 119.279 120.400 0.064 0.000 2.548 135 K HA 0.401 4.720 4.320 -0.002 0.000 0.282 135 K C -1.593 175.042 176.600 0.057 0.000 1.006 135 K CA -0.736 55.588 56.287 0.062 0.000 0.892 135 K CB 0.794 33.324 32.500 0.050 0.000 1.499 135 K HN -0.338 nan 8.250 nan 0.000 0.433 136 D N 0.933 121.368 120.400 0.057 0.000 2.449 136 D HA 0.126 4.765 4.640 -0.002 0.000 0.236 136 D C -0.528 175.806 176.300 0.058 0.000 1.149 136 D CA 0.020 54.056 54.000 0.060 0.000 0.878 136 D CB 1.018 41.854 40.800 0.060 0.000 1.198 136 D HN 0.280 nan 8.370 nan 0.000 0.446 137 V N 4.363 124.314 119.914 0.061 0.000 2.357 137 V HA 0.270 4.389 4.120 -0.002 0.000 0.284 137 V C -2.057 174.091 176.094 0.091 0.000 1.018 137 V CA -1.626 60.711 62.300 0.062 0.000 0.841 137 V CB 1.697 33.552 31.823 0.054 0.000 0.991 137 V HN 0.398 nan 8.190 nan 0.000 0.437 138 P HA 0.129 nan 4.420 nan 0.000 0.270 138 P C -0.569 176.869 177.300 0.230 0.000 1.223 138 P CA -0.381 62.844 63.100 0.208 0.000 0.785 138 P CB 0.421 32.320 31.700 0.331 0.000 0.923 139 D N 1.593 122.115 120.400 0.203 0.000 2.533 139 D HA -0.038 4.601 4.640 -0.002 0.000 0.236 139 D C 0.594 177.084 176.300 0.317 0.000 1.137 139 D CA 0.800 54.839 54.000 0.064 0.000 0.867 139 D CB -0.444 40.377 40.800 0.035 0.000 1.170 139 D HN 0.412 nan 8.370 nan 0.000 0.474 140 F N -1.690 118.494 119.950 0.390 0.000 2.656 140 F HA -0.301 4.226 4.527 -0.001 0.000 0.381 140 F C 0.994 177.091 175.800 0.495 0.000 0.603 140 F CA 0.499 58.764 58.000 0.441 0.000 1.335 140 F CB -1.712 37.515 39.000 0.379 0.000 1.836 140 F HN 0.418 nan 8.300 nan 0.000 0.290 141 A N 1.091 124.186 122.820 0.459 0.000 2.440 141 A HA 0.534 4.853 4.320 -0.002 0.000 0.251 141 A C -0.276 177.368 177.584 0.100 0.000 1.089 141 A CA -0.178 51.928 52.037 0.116 0.000 0.779 141 A CB 0.597 19.565 19.000 -0.053 0.000 1.022 141 A HN 0.413 nan 8.150 nan 0.000 0.492 142 L N 4.656 125.870 121.223 -0.015 0.000 2.257 142 L HA 0.588 4.927 4.340 -0.002 0.000 0.290 142 L C -0.206 176.652 176.870 -0.021 0.000 1.044 142 L CA -0.212 54.652 54.840 0.039 0.000 0.810 142 L CB 1.108 43.153 42.059 -0.024 0.000 1.193 142 L HN 0.683 nan 8.230 nan 0.000 0.425 143 V N 4.690 124.632 119.914 0.046 0.000 2.604 143 V HA 0.953 5.072 4.120 -0.002 0.000 0.305 143 V C -0.522 175.594 176.094 0.038 0.000 1.043 143 V CA -0.371 61.936 62.300 0.011 0.000 0.888 143 V CB 1.529 33.355 31.823 0.004 0.000 0.995 143 V HN 0.803 nan 8.190 nan 0.000 0.429 144 V N 0.637 120.559 119.914 0.012 0.000 3.114 144 V HA 1.125 5.244 4.120 -0.002 0.000 0.308 144 V C 0.181 176.278 176.094 0.004 0.000 1.168 144 V CA -0.002 62.310 62.300 0.019 0.000 1.015 144 V CB 1.082 32.916 31.823 0.017 0.000 1.050 144 V HN 2.738 nan 8.190 nan 0.000 0.433 145 G N 0.640 109.443 108.800 0.004 0.000 2.541 145 G HA2 0.275 4.234 3.960 -0.002 0.000 0.686 145 G HA3 0.275 4.234 3.960 -0.002 0.000 0.686 145 G C -1.208 173.689 174.900 -0.005 0.000 1.286 145 G CA -0.278 44.821 45.100 -0.002 0.000 0.894 145 G HN 1.823 nan 8.290 nan 0.000 0.575 146 V N 3.186 123.096 119.914 -0.007 0.000 2.325 146 V HA 0.559 4.678 4.120 -0.002 0.000 0.280 146 V C -1.030 175.059 176.094 -0.008 0.000 1.016 146 V CA -0.613 61.682 62.300 -0.009 0.000 0.818 146 V CB 0.970 32.785 31.823 -0.012 0.000 1.019 146 V HN 0.902 nan 8.190 nan 0.000 0.434 147 P HA 0.559 nan 4.420 nan 0.000 0.276 147 P C -0.380 176.918 177.300 -0.002 0.000 1.261 147 P CA -0.422 62.675 63.100 -0.004 0.000 0.800 147 P CB 1.249 32.950 31.700 0.002 0.000 1.066 148 A N 1.863 124.683 122.820 -0.000 0.000 2.440 148 A HA 0.400 4.719 4.320 -0.002 0.000 0.251 148 A C 0.366 177.946 177.584 -0.006 0.000 1.089 148 A CA -0.291 51.745 52.037 -0.001 0.000 0.779 148 A CB -0.048 18.953 19.000 0.003 0.000 1.022 148 A HN 0.410 nan 8.150 nan 0.000 0.492 149 R N 1.384 121.875 120.500 -0.015 0.000 2.740 149 R HA 0.312 4.651 4.340 -0.002 0.000 0.282 149 R C -0.587 175.682 176.300 -0.052 0.000 0.969 149 R CA -0.642 55.441 56.100 -0.029 0.000 0.918 149 R CB 1.706 31.990 30.300 -0.027 0.000 1.175 149 R HN 0.942 nan 8.270 nan 0.000 0.464 150 Q N 2.502 122.251 119.800 -0.085 0.000 2.296 150 Q HA 0.175 4.514 4.340 -0.002 0.000 0.262 150 Q C 0.792 176.695 176.000 -0.162 0.000 0.981 150 Q CA 0.088 55.798 55.803 -0.154 0.000 0.905 150 Q CB 0.588 29.181 28.738 -0.242 0.000 1.186 150 Q HN 0.740 nan 8.270 nan 0.000 0.399 151 I N 0.278 120.749 120.570 -0.165 0.000 4.227 151 I HA 0.579 4.748 4.170 -0.002 0.000 0.334 151 I C 0.510 176.521 176.117 -0.178 0.000 1.341 151 I CA -0.159 61.059 61.300 -0.137 0.000 1.123 151 I CB 0.969 38.920 38.000 -0.081 0.000 1.097 151 I HN 0.572 nan 8.210 nan 0.000 0.399 152 G N 0.281 108.909 108.800 -0.287 0.000 2.427 152 G HA2 0.404 4.363 3.960 -0.002 0.000 0.306 152 G HA3 0.404 4.363 3.960 -0.002 0.000 0.306 152 G C -2.601 172.034 174.900 -0.441 0.000 1.280 152 G CA -0.794 44.135 45.100 -0.285 0.000 0.837 152 G HN 0.180 nan 8.290 nan 0.000 0.482 153 W N -0.667 120.635 121.300 0.003 0.000 2.883 153 W HA 0.738 5.397 4.660 -0.002 0.000 0.335 153 W C -0.307 176.199 176.519 -0.022 0.000 1.083 153 W CA -0.813 56.546 57.345 0.023 0.000 1.233 153 W CB 2.520 31.969 29.460 -0.017 0.000 1.412 153 W HN 0.455 nan 8.180 nan 0.000 0.490 154 M N 3.056 122.833 119.600 0.294 0.000 2.227 154 M HA 0.392 4.870 4.480 -0.002 0.000 0.335 154 M C 0.314 176.725 176.300 0.184 0.000 1.053 154 M CA -0.807 54.590 55.300 0.162 0.000 0.973 154 M CB 1.294 34.004 32.600 0.182 0.000 1.623 154 M HN 0.393 nan 8.290 nan 0.000 0.434 155 S N 4.294 119.996 115.700 0.003 0.000 2.596 155 S HA 0.284 4.753 4.470 -0.002 0.000 0.260 155 S C 1.046 175.790 174.600 0.240 0.000 1.336 155 S CA -0.292 57.875 58.200 -0.055 0.000 0.993 155 S CB 0.660 63.832 63.200 -0.047 0.000 0.923 155 S HN 0.812 nan 8.310 nan 0.000 0.567 156 R N 0.042 120.702 120.500 0.267 0.000 2.103 156 R HA -0.194 4.145 4.340 -0.002 0.000 0.242 156 R C 2.272 178.696 176.300 0.207 0.000 1.142 156 R CA 2.100 58.263 56.100 0.105 0.000 0.960 156 R CB -0.998 29.185 30.300 -0.195 0.000 0.858 156 R HN 0.924 nan 8.270 nan 0.000 0.439 157 H N -0.360 118.769 119.070 0.098 0.000 2.422 157 H HA -0.078 4.477 4.556 -0.001 0.000 0.298 157 H C 0.815 176.161 175.328 0.031 0.000 1.098 157 H CA 1.728 57.803 56.048 0.044 0.000 1.315 157 H CB -0.090 29.677 29.762 0.008 0.000 1.382 157 H HN 0.468 nan 8.280 nan 0.000 0.523 158 G N -0.269 108.595 108.800 0.107 0.000 2.226 158 G HA2 -0.218 3.741 3.960 -0.002 0.000 0.176 158 G HA3 -0.218 3.741 3.960 -0.002 0.000 0.176 158 G C -0.254 174.626 174.900 -0.034 0.000 1.042 158 G CA 0.135 45.251 45.100 0.027 0.000 0.732 158 G HN 0.661 nan 8.290 nan 0.000 0.494 159 E N -0.221 120.018 120.200 0.066 0.000 2.343 159 E HA 0.473 4.821 4.350 -0.002 0.000 0.270 159 E C 0.073 176.672 176.600 -0.002 0.000 0.895 159 E CA -0.808 55.610 56.400 0.030 0.000 0.767 159 E CB 1.175 30.975 29.700 0.166 0.000 1.248 159 E HN 0.275 nan 8.360 nan 0.000 0.440 160 Q N 1.946 121.725 119.800 -0.035 0.000 2.361 160 Q HA 0.150 4.489 4.340 -0.002 0.000 0.276 160 Q C -0.354 175.638 176.000 -0.014 0.000 1.022 160 Q CA 0.355 56.145 55.803 -0.022 0.000 0.898 160 Q CB 0.745 29.466 28.738 -0.028 0.000 1.246 160 Q HN 0.423 nan 8.270 nan 0.000 0.410 161 L N 1.566 122.779 121.223 -0.016 0.000 2.343 161 L HA 0.165 4.504 4.340 -0.002 0.000 0.275 161 L C 0.284 177.159 176.870 0.009 0.000 1.056 161 L CA -0.584 54.221 54.840 -0.058 0.000 0.804 161 L CB 0.924 42.872 42.059 -0.185 0.000 1.203 161 L HN 0.558 nan 8.230 nan 0.000 0.440 162 D N 3.657 124.052 120.400 -0.009 0.000 2.551 162 D HA 0.302 4.941 4.640 -0.002 0.000 0.223 162 D C -0.888 175.427 176.300 0.025 0.000 1.144 162 D CA 0.335 54.343 54.000 0.014 0.000 1.025 162 D CB -0.237 40.561 40.800 -0.003 0.000 1.085 162 D HN 0.228 nan 8.370 nan 0.000 0.506 163 L N 3.429 124.702 121.223 0.083 0.000 2.408 163 L HA 0.485 4.824 4.340 -0.002 0.000 0.268 163 L C -2.039 174.967 176.870 0.226 0.000 0.986 163 L CA -1.830 53.068 54.840 0.097 0.000 0.820 163 L CB 2.686 44.749 42.059 0.008 0.000 1.303 163 L HN 0.142 nan 8.230 nan 0.000 0.411 164 P HA 0.165 nan 4.420 nan 0.000 0.274 164 P C 0.633 178.168 177.300 0.391 0.000 1.256 164 P CA -0.472 62.749 63.100 0.203 0.000 0.795 164 P CB 1.315 33.089 31.700 0.123 0.000 1.038 165 L N -0.936 120.451 121.223 0.274 0.000 2.093 165 L HA -0.037 4.302 4.340 -0.002 0.000 0.208 165 L C 1.477 178.556 176.870 0.348 0.000 1.085 165 L CA 1.282 56.294 54.840 0.287 0.000 0.755 165 L CB -0.407 41.672 42.059 0.033 0.000 0.904 165 L HN 0.326 nan 8.230 nan 0.000 0.435 166 R N -0.838 119.791 120.500 0.216 0.000 2.919 166 R HA 0.643 4.982 4.340 -0.002 0.000 0.260 166 R C 0.055 176.430 176.300 0.124 0.000 1.067 166 R CA 0.114 56.316 56.100 0.171 0.000 1.003 166 R CB 1.283 31.650 30.300 0.112 0.000 1.192 166 R HN 0.135 nan 8.270 nan 0.000 0.488 167 G N 1.071 109.928 108.800 0.094 0.000 2.545 167 G HA2 -0.233 3.726 3.960 -0.002 0.000 0.216 167 G HA3 -0.233 3.726 3.960 -0.002 0.000 0.216 167 G C -1.090 173.834 174.900 0.039 0.000 1.314 167 G CA -0.699 44.436 45.100 0.058 0.000 0.906 167 G HN 0.524 nan 8.290 nan 0.000 0.563 168 N N 1.073 119.786 118.700 0.021 0.000 2.361 168 N HA 0.825 5.564 4.740 -0.002 0.000 0.302 168 N C 0.202 175.708 175.510 -0.008 0.000 1.074 168 N CA 0.532 53.581 53.050 -0.001 0.000 0.850 168 N CB 1.737 40.223 38.487 -0.002 0.000 1.228 168 N HN 1.758 nan 8.380 nan 0.000 0.491 169 A N 0.869 123.671 122.820 -0.030 0.000 2.515 169 A HA 0.609 4.928 4.320 -0.002 0.000 0.292 169 A C -1.580 175.971 177.584 -0.054 0.000 1.065 169 A CA -0.692 51.326 52.037 -0.032 0.000 0.641 169 A CB 1.436 20.423 19.000 -0.022 0.000 1.306 169 A HN 0.571 nan 8.150 nan 0.000 0.441 170 E N -0.888 119.285 120.200 -0.044 0.000 2.367 170 E HA 0.715 5.064 4.350 -0.002 0.000 0.273 170 E C -0.624 175.955 176.600 -0.034 0.000 0.903 170 E CA -0.678 55.695 56.400 -0.046 0.000 0.764 170 E CB 2.523 32.199 29.700 -0.039 0.000 1.252 170 E HN 1.322 nan 8.360 nan 0.000 0.446 171 A N 1.004 123.814 122.820 -0.017 0.000 2.609 171 A HA 0.769 5.088 4.320 -0.002 0.000 0.291 171 A C -1.149 176.466 177.584 0.052 0.000 1.096 171 A CA -0.608 51.427 52.037 -0.003 0.000 0.684 171 A CB 2.178 21.154 19.000 -0.040 0.000 1.282 171 A HN 0.394 nan 8.150 nan 0.000 0.412 172 T N 0.600 115.176 114.554 0.036 0.000 2.848 172 T HA 0.408 4.757 4.350 -0.002 0.000 0.285 172 T C -0.357 174.371 174.700 0.047 0.000 0.995 172 T CA -0.229 61.905 62.100 0.057 0.000 0.970 172 T CB 1.036 69.904 68.868 -0.001 0.000 0.976 172 T HN 1.151 nan 8.240 nan 0.000 0.441 173 C N 7.074 126.443 119.300 0.115 0.000 2.648 173 C HA 0.284 4.743 4.460 -0.002 0.000 0.415 173 C C -0.692 174.275 174.990 -0.038 0.000 1.366 173 C CA -1.568 57.488 59.018 0.063 0.000 1.756 173 C CB -0.046 27.797 27.740 0.172 0.000 2.549 173 C HN 0.661 nan 8.230 nan 0.000 0.597 174 P HA -0.050 nan 4.420 nan 0.000 0.236 174 P C 1.007 178.091 177.300 -0.360 0.000 1.177 174 P CA 1.402 64.348 63.100 -0.257 0.000 0.773 174 P CB -0.129 31.369 31.700 -0.336 0.000 0.878 175 H N 0.098 119.056 119.070 -0.186 0.000 2.436 175 H HA 0.040 4.595 4.556 -0.001 0.000 0.294 175 H C 1.631 176.884 175.328 -0.126 0.000 1.048 175 H CA 2.251 58.155 56.048 -0.240 0.000 1.353 175 H CB -0.323 29.060 29.762 -0.631 0.000 1.414 175 H HN 0.294 nan 8.280 nan 0.000 0.536 176 T N -4.533 110.030 114.554 0.016 0.000 2.958 176 T HA 0.285 4.634 4.350 -0.002 0.000 0.256 176 T C 1.747 176.445 174.700 -0.003 0.000 0.983 176 T CA 0.637 62.752 62.100 0.026 0.000 0.924 176 T CB 0.568 69.469 68.868 0.055 0.000 1.136 176 T HN 0.399 nan 8.240 nan 0.000 0.506 177 G N 1.780 110.571 108.800 -0.016 0.000 2.168 177 G HA2 -0.275 3.684 3.960 -0.002 0.000 0.263 177 G HA3 -0.275 3.684 3.960 -0.002 0.000 0.263 177 G C -0.177 174.705 174.900 -0.029 0.000 0.977 177 G CA 0.295 45.380 45.100 -0.026 0.000 0.659 177 G HN 0.700 nan 8.290 nan 0.000 0.533 178 E N 0.395 120.581 120.200 -0.023 0.000 2.452 178 E HA 0.271 4.620 4.350 -0.002 0.000 0.261 178 E C 0.879 177.396 176.600 -0.138 0.000 0.987 178 E CA 0.184 56.517 56.400 -0.111 0.000 0.926 178 E CB 0.369 29.994 29.700 -0.125 0.000 0.934 178 E HN 0.430 nan 8.360 nan 0.000 0.452 179 R N 2.493 122.843 120.500 -0.251 0.000 2.428 179 R HA 0.358 4.697 4.340 -0.002 0.000 0.294 179 R C -0.980 175.057 176.300 -0.439 0.000 1.000 179 R CA -0.526 55.455 56.100 -0.198 0.000 0.960 179 R CB 0.877 31.092 30.300 -0.140 0.000 1.076 179 R HN 0.451 nan 8.270 nan 0.000 0.475 180 Y N 1.661 121.844 120.300 -0.194 0.000 2.446 180 Y HA 0.492 5.041 4.550 -0.002 0.000 0.345 180 Y C 0.100 175.862 175.900 -0.230 0.000 0.984 180 Y CA -0.779 57.154 58.100 -0.279 0.000 1.058 180 Y CB 1.740 39.980 38.460 -0.366 0.000 1.220 180 Y HN 0.310 nan 8.280 nan 0.000 0.455 181 I N 3.923 124.425 120.570 -0.113 0.000 2.465 181 I HA 0.302 4.470 4.170 -0.002 0.000 0.291 181 I C -1.334 174.688 176.117 -0.158 0.000 1.014 181 I CA -0.890 60.342 61.300 -0.113 0.000 1.093 181 I CB 1.902 39.845 38.000 -0.095 0.000 1.267 181 I HN 0.325 nan 8.210 nan 0.000 0.431 182 L N 5.919 127.042 121.223 -0.166 0.000 2.282 182 L HA 0.563 4.901 4.340 -0.002 0.000 0.288 182 L C -0.481 176.335 176.870 -0.090 0.000 1.033 182 L CA 0.412 55.136 54.840 -0.193 0.000 0.807 182 L CB 1.535 43.463 42.059 -0.219 0.000 1.209 182 L HN 0.536 nan 8.230 nan 0.000 0.423 183 T N 3.583 118.099 114.554 -0.063 0.000 2.892 183 T HA 0.271 4.620 4.350 -0.002 0.000 0.311 183 T C -0.929 173.778 174.700 0.012 0.000 1.033 183 T CA -0.415 61.674 62.100 -0.018 0.000 0.991 183 T CB 0.593 69.454 68.868 -0.011 0.000 0.981 183 T HN 0.639 nan 8.240 nan 0.000 0.457 184 D N 2.734 123.149 120.400 0.025 0.000 2.704 184 D HA -0.192 4.447 4.640 -0.002 0.000 0.232 184 D C 1.325 177.676 176.300 0.084 0.000 1.183 184 D CA 1.948 55.978 54.000 0.050 0.000 0.647 184 D CB -1.141 39.686 40.800 0.044 0.000 1.013 184 D HN 1.262 nan 8.370 nan 0.000 0.415 185 G N -1.884 106.978 108.800 0.104 0.000 2.155 185 G HA2 -0.287 3.672 3.960 -0.002 0.000 0.257 185 G HA3 -0.287 3.672 3.960 -0.002 0.000 0.257 185 G C 0.300 175.346 174.900 0.243 0.000 0.983 185 G CA 0.319 45.547 45.100 0.213 0.000 0.676 185 G HN 0.617 nan 8.290 nan 0.000 0.528 186 V N 0.256 120.219 119.914 0.081 0.000 2.448 186 V HA 0.579 4.698 4.120 -0.002 0.000 0.295 186 V C 0.599 176.606 176.094 -0.146 0.000 1.025 186 V CA -0.682 61.653 62.300 0.058 0.000 0.859 186 V CB 1.600 33.474 31.823 0.085 0.000 0.988 186 V HN 0.523 nan 8.190 nan 0.000 0.431 187 C N 7.489 126.606 119.300 -0.306 0.000 2.330 187 C HA 0.864 5.323 4.460 -0.002 0.000 0.344 187 C C 0.301 175.300 174.990 0.015 0.000 1.273 187 C CA -0.552 58.230 59.018 -0.394 0.000 1.879 187 C CB 0.008 27.218 27.740 -0.884 0.000 2.376 187 C HN 1.092 nan 8.230 nan 0.000 0.534 188 R N 4.472 124.939 120.500 -0.055 0.000 2.808 188 R HA 0.742 5.081 4.340 -0.002 0.000 0.272 188 R C -1.508 174.685 176.300 -0.179 0.000 0.995 188 R CA -0.954 55.176 56.100 0.050 0.000 0.917 188 R CB 0.995 31.326 30.300 0.053 0.000 1.217 188 R HN 0.545 nan 8.270 nan 0.000 0.471 189 L N 1.907 123.017 121.223 -0.188 0.000 2.416 189 L HA 0.422 4.761 4.340 -0.002 0.000 0.272 189 L C 0.145 176.848 176.870 -0.278 0.000 1.161 189 L CA 0.365 54.928 54.840 -0.461 0.000 0.845 189 L CB 1.086 42.953 42.059 -0.319 0.000 1.119 189 L HN 0.928 nan 8.230 nan 0.000 0.464 190 A N 0.000 122.622 122.820 -0.330 0.000 2.254 190 A HA 0.000 4.319 4.320 -0.002 0.000 0.244 190 A CA 0.000 51.922 52.037 -0.191 0.000 0.836 190 A CB 0.000 18.893 19.000 -0.178 0.000 0.831 190 A HN 0.000 nan 8.150 nan 0.000 0.486