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 2w0m_1_A DATA FIRST_RESID 1 DATA SEQUENCE MVSRLSTGIL DFDKLIQGGI PQGFFIALTG EPGTGKTIFS LHFIAKGLRD DATA SEQUENCE GDPCIYVTTE ESRDSIIRQA KQFNWDFEEY IEKKLIIIDA LMXXXXDQWS DATA SEQUENCE LVNLTPEELV NKVIEAKQKL GYGKARLVID SVSALFLDKP AMARKISYYL DATA SEQUENCE KRVLNKWNFT IYATSQXXXX XXXXXXXGVE HVADGIIRFR RMIRNGELHR DATA SEQUENCE YILIEKMRQT DHDKHVWEID IVNGKGIVLK GRLEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.299 176.300 -0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 V N -0.790 119.117 119.914 -0.013 0.000 2.864 2 V HA 0.792 4.913 4.120 0.000 0.000 0.314 2 V C -0.189 175.878 176.094 -0.044 0.000 1.073 2 V CA -0.760 61.521 62.300 -0.031 0.000 0.956 2 V CB 1.730 33.518 31.823 -0.058 0.000 1.023 2 V HN 0.369 nan 8.190 nan 0.000 0.435 3 S N 2.784 118.455 115.700 -0.048 0.000 2.488 3 S HA 0.489 4.959 4.470 0.000 0.000 0.278 3 S C -0.055 174.505 174.600 -0.067 0.000 1.259 3 S CA -0.392 57.781 58.200 -0.045 0.000 1.061 3 S CB -0.230 62.949 63.200 -0.035 0.000 0.910 3 S HN 0.819 nan 8.310 nan 0.000 0.491 4 R N 3.195 123.667 120.500 -0.048 0.000 2.599 4 R HA 0.530 4.870 4.340 0.000 0.000 0.295 4 R C -1.459 174.838 176.300 -0.005 0.000 0.963 4 R CA -0.873 55.202 56.100 -0.042 0.000 0.883 4 R CB 1.291 31.573 30.300 -0.030 0.000 1.171 4 R HN 0.438 nan 8.270 nan 0.000 0.450 5 L N 1.450 122.692 121.223 0.033 0.000 2.282 5 L HA 0.297 4.637 4.340 0.000 0.000 0.288 5 L C 0.528 177.467 176.870 0.114 0.000 1.033 5 L CA 0.027 54.907 54.840 0.067 0.000 0.807 5 L CB 1.647 43.780 42.059 0.123 0.000 1.209 5 L HN 0.547 nan 8.230 nan 0.000 0.423 6 S N 0.615 116.354 115.700 0.065 0.000 2.560 6 S HA 0.040 4.511 4.470 0.000 0.000 0.284 6 S C 1.438 176.115 174.600 0.128 0.000 1.327 6 S CA 0.190 58.436 58.200 0.077 0.000 1.055 6 S CB 0.512 63.729 63.200 0.028 0.000 0.868 6 S HN 0.842 nan 8.310 nan 0.000 0.506 7 T N 1.900 116.526 114.554 0.120 0.000 3.072 7 T HA 0.240 4.590 4.350 0.000 0.000 0.266 7 T C 1.558 176.219 174.700 -0.066 0.000 1.127 7 T CA 0.830 62.956 62.100 0.042 0.000 1.107 7 T CB -0.637 68.164 68.868 -0.112 0.000 0.910 7 T HN 1.681 nan 8.240 nan 0.000 0.513 8 G N 1.323 110.109 108.800 -0.022 0.000 2.195 8 G HA2 -0.195 3.765 3.960 0.000 0.000 0.246 8 G HA3 -0.195 3.765 3.960 0.000 0.000 0.246 8 G C 0.024 174.926 174.900 0.003 0.000 0.984 8 G CA 0.030 45.133 45.100 0.005 0.000 0.633 8 G HN 0.656 nan 8.290 nan 0.000 0.525 9 I N 1.270 121.776 120.570 -0.106 0.000 2.405 9 I HA 0.348 4.518 4.170 0.000 0.000 0.280 9 I C 1.444 177.574 176.117 0.022 0.000 1.027 9 I CA -0.955 60.285 61.300 -0.100 0.000 1.161 9 I CB 1.355 39.214 38.000 -0.235 0.000 1.300 9 I HN 0.071 nan 8.210 nan 0.000 0.463 10 L N 4.961 126.201 121.223 0.028 0.000 2.012 10 L HA -0.180 4.160 4.340 0.000 0.000 0.210 10 L C 1.788 178.661 176.870 0.005 0.000 1.073 10 L CA 2.145 57.001 54.840 0.027 0.000 0.748 10 L CB -0.400 41.675 42.059 0.026 0.000 0.891 10 L HN 0.537 nan 8.230 nan 0.000 0.431 11 D N -1.256 119.137 120.400 -0.012 0.000 2.263 11 D HA -0.210 4.430 4.640 0.000 0.000 0.208 11 D C 1.937 178.139 176.300 -0.163 0.000 0.971 11 D CA 1.207 55.152 54.000 -0.091 0.000 0.867 11 D CB -0.102 40.642 40.800 -0.092 0.000 0.929 11 D HN 0.469 nan 8.370 nan 0.000 0.492 12 F N 1.192 121.031 119.950 -0.185 0.000 2.317 12 F HA -0.057 4.470 4.527 -0.000 0.000 0.293 12 F C 1.718 177.450 175.800 -0.113 0.000 1.085 12 F CA 0.631 58.523 58.000 -0.179 0.000 1.390 12 F CB 0.296 39.259 39.000 -0.063 0.000 1.077 12 F HN -0.252 nan 8.300 nan 0.000 0.517 13 D N 0.697 121.168 120.400 0.119 0.000 2.182 13 D HA -0.178 4.462 4.640 0.000 0.000 0.201 13 D C 1.989 178.261 176.300 -0.047 0.000 0.986 13 D CA 1.152 55.193 54.000 0.067 0.000 0.847 13 D CB -0.254 40.585 40.800 0.065 0.000 0.942 13 D HN 0.351 nan 8.370 nan 0.000 0.467 14 K N 0.097 120.437 120.400 -0.100 0.000 2.209 14 K HA -0.029 4.291 4.320 0.000 0.000 0.204 14 K C 1.981 178.493 176.600 -0.146 0.000 1.048 14 K CA 0.494 56.717 56.287 -0.107 0.000 0.940 14 K CB 0.017 32.446 32.500 -0.119 0.000 0.729 14 K HN 0.222 nan 8.250 nan 0.000 0.451 15 L N 0.944 121.996 121.223 -0.285 0.000 2.492 15 L HA 0.061 4.401 4.340 0.000 0.000 0.223 15 L C 1.518 178.285 176.870 -0.172 0.000 1.132 15 L CA 0.572 55.229 54.840 -0.305 0.000 0.850 15 L CB -0.097 41.574 42.059 -0.647 0.000 0.966 15 L HN 0.237 nan 8.230 nan 0.000 0.454 16 I N -4.076 116.420 120.570 -0.123 0.000 3.171 16 I HA 0.199 4.369 4.170 0.000 0.000 0.329 16 I C -0.177 175.947 176.117 0.012 0.000 1.522 16 I CA -0.398 60.893 61.300 -0.015 0.000 0.948 16 I CB 0.426 38.438 38.000 0.020 0.000 1.527 16 I HN 0.094 nan 8.210 nan 0.000 0.547 17 Q N 1.532 121.330 119.800 -0.003 0.000 2.494 17 Q HA -0.228 4.112 4.340 0.000 0.000 0.272 17 Q C 1.128 177.131 176.000 0.005 0.000 1.145 17 Q CA 0.928 56.734 55.803 0.004 0.000 0.943 17 Q CB -1.775 26.971 28.738 0.014 0.000 1.338 17 Q HN 1.222 nan 8.270 nan 0.000 0.492 18 G N -2.485 106.319 108.800 0.007 0.000 2.278 18 G HA2 0.021 3.981 3.960 0.000 0.000 0.210 18 G HA3 0.021 3.981 3.960 0.000 0.000 0.210 18 G C 0.376 175.298 174.900 0.036 0.000 1.000 18 G CA 0.169 45.278 45.100 0.015 0.000 0.635 18 G HN 1.388 nan 8.290 nan 0.000 0.495 19 G N -0.772 108.057 108.800 0.049 0.000 2.352 19 G HA2 0.452 4.412 3.960 0.000 0.000 0.283 19 G HA3 0.452 4.412 3.960 0.000 0.000 0.283 19 G C -1.205 173.738 174.900 0.072 0.000 1.308 19 G CA -0.299 44.855 45.100 0.090 0.000 0.892 19 G HN 0.767 nan 8.290 nan 0.000 0.504 20 I N 1.887 122.517 120.570 0.100 0.000 2.416 20 I HA 0.280 4.450 4.170 0.000 0.000 0.288 20 I C -2.031 174.022 176.117 -0.108 0.000 1.051 20 I CA -1.910 59.424 61.300 0.057 0.000 1.375 20 I CB 0.810 38.905 38.000 0.158 0.000 1.407 20 I HN 0.086 nan 8.210 nan 0.000 0.516 21 P HA -0.027 nan 4.420 nan 0.000 0.261 21 P C -0.096 176.927 177.300 -0.461 0.000 1.183 21 P CA 0.049 62.725 63.100 -0.706 0.000 0.761 21 P CB 0.344 30.988 31.700 -1.759 0.000 0.785 22 Q N 2.611 122.294 119.800 -0.196 0.000 2.286 22 Q HA 0.158 4.498 4.340 0.000 0.000 0.290 22 Q C 1.219 177.255 176.000 0.059 0.000 1.049 22 Q CA 1.331 57.117 55.803 -0.028 0.000 0.923 22 Q CB -0.355 28.373 28.738 -0.017 0.000 1.183 22 Q HN 0.847 nan 8.270 nan 0.000 0.383 23 G N 3.161 112.065 108.800 0.173 0.000 2.175 23 G HA2 -0.254 3.706 3.960 0.000 0.000 0.244 23 G HA3 -0.254 3.706 3.960 0.000 0.000 0.244 23 G C -0.330 174.831 174.900 0.436 0.000 0.982 23 G CA -0.197 45.061 45.100 0.263 0.000 0.641 23 G HN 0.530 nan 8.290 nan 0.000 0.527 24 F N 0.211 120.252 119.950 0.151 0.000 2.450 24 F HA 0.638 5.165 4.527 0.000 0.000 0.339 24 F C 0.566 176.495 175.800 0.214 0.000 1.146 24 F CA -1.547 56.553 58.000 0.167 0.000 1.267 24 F CB 0.593 39.675 39.000 0.137 0.000 1.178 24 F HN 0.058 nan 8.300 nan 0.000 0.585 25 F N 4.555 124.597 119.950 0.153 0.000 2.375 25 F HA 0.501 5.028 4.527 -0.000 0.000 0.361 25 F C -0.971 174.861 175.800 0.053 0.000 1.117 25 F CA -0.751 57.302 58.000 0.088 0.000 1.037 25 F CB 0.322 39.334 39.000 0.020 0.000 1.192 25 F HN 0.045 nan 8.300 nan 0.000 0.452 26 I N 6.129 126.655 120.570 -0.074 0.000 2.362 26 I HA 0.384 4.554 4.170 0.000 0.000 0.289 26 I C 0.046 176.042 176.117 -0.202 0.000 0.994 26 I CA -0.713 60.543 61.300 -0.074 0.000 1.158 26 I CB 1.069 38.986 38.000 -0.137 0.000 1.315 26 I HN 0.662 nan 8.210 nan 0.000 0.451 27 A N 8.118 130.901 122.820 -0.063 0.000 2.276 27 A HA 0.697 5.018 4.320 0.000 0.000 0.300 27 A C -0.316 177.216 177.584 -0.087 0.000 1.235 27 A CA -0.434 51.576 52.037 -0.045 0.000 0.867 27 A CB 0.346 19.385 19.000 0.066 0.000 1.137 27 A HN 0.705 nan 8.150 nan 0.000 0.527 28 L N 3.714 124.872 121.223 -0.108 0.000 2.276 28 L HA 0.465 4.805 4.340 0.000 0.000 0.286 28 L C 0.421 177.276 176.870 -0.026 0.000 1.024 28 L CA -0.405 54.399 54.840 -0.059 0.000 0.826 28 L CB 1.346 43.282 42.059 -0.204 0.000 1.211 28 L HN 0.847 nan 8.230 nan 0.000 0.422 29 T N -0.457 114.146 114.554 0.082 0.000 2.912 29 T HA 0.945 5.296 4.350 0.000 0.000 0.288 29 T C -0.018 174.757 174.700 0.126 0.000 1.030 29 T CA -0.612 61.527 62.100 0.065 0.000 1.020 29 T CB 2.454 71.351 68.868 0.048 0.000 1.056 29 T HN 0.878 nan 8.240 nan 0.000 0.480 30 G N 0.508 109.351 108.800 0.072 0.000 2.337 30 G HA2 0.282 4.242 3.960 0.000 0.000 0.310 30 G HA3 0.282 4.242 3.960 0.000 0.000 0.310 30 G C -1.032 173.896 174.900 0.046 0.000 1.534 30 G CA -0.964 44.191 45.100 0.091 0.000 0.982 30 G HN 0.993 nan 8.290 nan 0.000 0.672 31 E N 0.347 120.583 120.200 0.059 0.000 2.461 31 E HA 0.222 4.572 4.350 0.000 0.000 0.263 31 E C -1.824 174.792 176.600 0.025 0.000 1.143 31 E CA -0.872 55.555 56.400 0.044 0.000 0.994 31 E CB 0.493 30.227 29.700 0.057 0.000 0.973 31 E HN 0.160 nan 8.360 nan 0.000 0.457 32 P HA 0.074 nan 4.420 nan 0.000 0.269 32 P C -0.287 177.025 177.300 0.020 0.000 1.209 32 P CA 0.803 63.909 63.100 0.011 0.000 0.776 32 P CB 0.599 32.308 31.700 0.014 0.000 0.876 33 G N 1.726 110.534 108.800 0.014 0.000 2.182 33 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 33 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 33 G C 0.488 175.412 174.900 0.040 0.000 1.042 33 G CA 0.463 45.579 45.100 0.027 0.000 0.775 33 G HN 0.652 nan 8.290 nan 0.000 0.501 34 T N -3.284 111.287 114.554 0.029 0.000 3.044 34 T HA 0.508 4.859 4.350 0.000 0.000 0.260 34 T C 1.909 176.668 174.700 0.098 0.000 1.019 34 T CA 1.204 63.353 62.100 0.082 0.000 0.921 34 T CB 0.917 69.860 68.868 0.125 0.000 1.053 34 T HN 2.083 nan 8.240 nan 0.000 0.533 35 G N 1.895 110.698 108.800 0.004 0.000 2.163 35 G HA2 -0.241 3.719 3.960 0.000 0.000 0.213 35 G HA3 -0.241 3.719 3.960 0.000 0.000 0.213 35 G C 0.816 175.615 174.900 -0.169 0.000 0.991 35 G CA 0.178 45.297 45.100 0.031 0.000 0.653 35 G HN 0.493 nan 8.290 nan 0.000 0.518 36 K N -0.175 119.944 120.400 -0.468 0.000 2.097 36 K HA -0.020 4.300 4.320 0.000 0.000 0.205 36 K C 2.509 179.019 176.600 -0.150 0.000 1.050 36 K CA 1.662 57.531 56.287 -0.697 0.000 0.938 36 K CB -0.257 31.852 32.500 -0.653 0.000 0.718 36 K HN 0.326 nan 8.250 nan 0.000 0.442 37 T N 1.922 116.468 114.554 -0.015 0.000 2.737 37 T HA -0.083 4.267 4.350 0.000 0.000 0.265 37 T C 1.855 176.687 174.700 0.220 0.000 1.038 37 T CA 0.937 63.126 62.100 0.150 0.000 1.144 37 T CB -0.076 68.881 68.868 0.147 0.000 0.866 37 T HN 0.018 nan 8.240 nan 0.000 0.434 38 I N 0.973 121.654 120.570 0.184 0.000 2.163 38 I HA -0.090 4.080 4.170 0.000 0.000 0.243 38 I C 2.072 178.387 176.117 0.331 0.000 1.085 38 I CA 1.033 62.459 61.300 0.209 0.000 1.347 38 I CB -1.473 36.570 38.000 0.072 0.000 1.044 38 I HN 0.191 nan 8.210 nan 0.000 0.408 39 F N 1.756 121.820 119.950 0.190 0.000 2.161 39 F HA -0.255 4.272 4.527 0.001 0.000 0.300 39 F C 2.675 178.661 175.800 0.310 0.000 1.089 39 F CA 1.837 59.978 58.000 0.234 0.000 1.282 39 F CB -0.154 38.945 39.000 0.165 0.000 1.010 39 F HN -0.013 nan 8.300 nan 0.000 0.485 40 S N 0.580 116.528 115.700 0.413 0.000 2.371 40 S HA -0.110 4.360 4.470 0.000 0.000 0.224 40 S C 2.081 176.848 174.600 0.278 0.000 1.029 40 S CA 1.238 59.680 58.200 0.403 0.000 0.978 40 S CB -0.482 62.938 63.200 0.367 0.000 0.833 40 S HN 0.360 nan 8.310 nan 0.000 0.466 41 L N 0.900 122.283 121.223 0.267 0.000 2.079 41 L HA -0.160 4.180 4.340 0.000 0.000 0.210 41 L C 2.515 179.176 176.870 -0.348 0.000 1.081 41 L CA 1.192 56.100 54.840 0.115 0.000 0.752 41 L CB -0.724 41.453 42.059 0.197 0.000 0.896 41 L HN 0.415 nan 8.230 nan 0.000 0.433 42 H N -1.140 117.715 119.070 -0.358 0.000 2.352 42 H HA -0.216 4.340 4.556 0.000 0.000 0.299 42 H C 2.124 177.212 175.328 -0.400 0.000 1.097 42 H CA 2.057 57.784 56.048 -0.534 0.000 1.311 42 H CB -0.142 29.456 29.762 -0.273 0.000 1.377 42 H HN 0.288 nan 8.280 nan 0.000 0.504 43 F N 1.250 121.007 119.950 -0.321 0.000 2.146 43 F HA -0.150 4.378 4.527 0.000 0.000 0.298 43 F C 2.252 177.818 175.800 -0.391 0.000 1.096 43 F CA 0.699 58.453 58.000 -0.410 0.000 1.275 43 F CB -0.333 38.239 39.000 -0.713 0.000 1.008 43 F HN -0.032 nan 8.300 nan 0.000 0.480 44 I N 0.530 120.870 120.570 -0.384 0.000 2.233 44 I HA -0.171 3.999 4.170 0.000 0.000 0.243 44 I C 2.747 178.526 176.117 -0.562 0.000 1.093 44 I CA 1.353 62.361 61.300 -0.487 0.000 1.380 44 I CB -2.011 35.839 38.000 -0.249 0.000 1.067 44 I HN 0.196 nan 8.210 nan 0.000 0.413 45 A N 0.934 123.435 122.820 -0.530 0.000 1.917 45 A HA -0.288 4.032 4.320 0.000 0.000 0.219 45 A C 2.350 179.642 177.584 -0.487 0.000 1.182 45 A CA 2.331 54.004 52.037 -0.606 0.000 0.633 45 A CB -0.523 17.692 19.000 -1.308 0.000 0.819 45 A HN 0.311 nan 8.150 nan 0.000 0.448 46 K N -0.285 119.860 120.400 -0.425 0.000 2.062 46 K HA 0.014 4.334 4.320 0.000 0.000 0.205 46 K C 1.957 178.365 176.600 -0.319 0.000 1.051 46 K CA 1.612 57.729 56.287 -0.284 0.000 0.941 46 K CB -0.956 31.423 32.500 -0.202 0.000 0.719 46 K HN 0.289 nan 8.250 nan 0.000 0.440 47 G N 1.044 109.575 108.800 -0.448 0.000 2.446 47 G HA2 -0.241 3.720 3.960 0.000 0.000 0.217 47 G HA3 -0.241 3.720 3.960 0.000 0.000 0.217 47 G C 1.516 176.175 174.900 -0.401 0.000 1.168 47 G CA 1.159 45.991 45.100 -0.448 0.000 0.771 47 G HN 0.292 nan 8.290 nan 0.000 0.551 48 L N -0.342 120.569 121.223 -0.520 0.000 2.046 48 L HA -0.052 4.288 4.340 0.000 0.000 0.208 48 L C 3.170 179.799 176.870 -0.401 0.000 1.077 48 L CA 1.127 55.577 54.840 -0.649 0.000 0.747 48 L CB -0.327 41.017 42.059 -1.192 0.000 0.896 48 L HN 0.156 nan 8.230 nan 0.000 0.432 49 R N -0.308 120.023 120.500 -0.282 0.000 2.148 49 R HA -0.126 4.214 4.340 0.000 0.000 0.227 49 R C 1.419 177.674 176.300 -0.075 0.000 1.103 49 R CA 1.005 57.052 56.100 -0.090 0.000 0.983 49 R CB -0.215 30.058 30.300 -0.045 0.000 0.874 49 R HN 0.331 nan 8.270 nan 0.000 0.451 50 D N -0.919 119.402 120.400 -0.132 0.000 2.347 50 D HA 0.042 4.682 4.640 0.000 0.000 0.213 50 D C 1.124 177.368 176.300 -0.093 0.000 0.985 50 D CA 0.995 54.932 54.000 -0.104 0.000 0.879 50 D CB 0.533 41.254 40.800 -0.132 0.000 0.919 50 D HN 0.413 nan 8.370 nan 0.000 0.526 51 G N 1.097 109.833 108.800 -0.107 0.000 2.141 51 G HA2 -0.222 3.738 3.960 0.000 0.000 0.242 51 G HA3 -0.222 3.738 3.960 0.000 0.000 0.242 51 G C -0.283 174.549 174.900 -0.113 0.000 0.982 51 G CA -0.185 44.867 45.100 -0.079 0.000 0.662 51 G HN 0.185 nan 8.290 nan 0.000 0.527 52 D N 1.491 121.788 120.400 -0.171 0.000 2.350 52 D HA 0.446 5.086 4.640 0.000 0.000 0.249 52 D C -2.079 174.098 176.300 -0.205 0.000 1.119 52 D CA -1.124 52.762 54.000 -0.190 0.000 0.886 52 D CB 1.038 41.689 40.800 -0.248 0.000 1.195 52 D HN 0.098 nan 8.370 nan 0.000 0.437 53 P HA 0.108 nan 4.420 nan 0.000 0.268 53 P C -0.600 176.587 177.300 -0.188 0.000 1.204 53 P CA -0.239 62.761 63.100 -0.166 0.000 0.768 53 P CB 0.554 32.171 31.700 -0.139 0.000 0.842 54 C N 4.365 123.539 119.300 -0.210 0.000 2.547 54 C HA 0.619 5.079 4.460 0.000 0.000 0.313 54 C C -0.127 174.759 174.990 -0.172 0.000 1.191 54 C CA -0.352 58.528 59.018 -0.229 0.000 1.474 54 C CB 0.632 28.144 27.740 -0.380 0.000 2.081 54 C HN 0.476 nan 8.230 nan 0.000 0.476 55 I N 2.374 122.880 120.570 -0.106 0.000 2.499 55 I HA 0.336 4.506 4.170 0.000 0.000 0.288 55 I C -1.235 174.838 176.117 -0.075 0.000 1.048 55 I CA -0.498 60.741 61.300 -0.102 0.000 1.062 55 I CB 1.554 39.497 38.000 -0.096 0.000 1.238 55 I HN 0.642 nan 8.210 nan 0.000 0.426 56 Y N 6.352 126.570 120.300 -0.137 0.000 2.326 56 Y HA 0.572 5.122 4.550 0.000 0.000 0.331 56 Y C -0.821 175.043 175.900 -0.059 0.000 0.962 56 Y CA -0.766 57.287 58.100 -0.078 0.000 1.167 56 Y CB 1.470 39.909 38.460 -0.035 0.000 1.148 56 Y HN 0.229 nan 8.280 nan 0.000 0.463 57 V N 5.447 125.357 119.914 -0.007 0.000 2.383 57 V HA 0.304 4.424 4.120 0.000 0.000 0.275 57 V C 0.037 176.213 176.094 0.137 0.000 1.036 57 V CA -0.392 61.940 62.300 0.052 0.000 0.889 57 V CB 1.365 33.155 31.823 -0.055 0.000 0.985 57 V HN 0.800 nan 8.190 nan 0.000 0.459 58 T N 2.648 117.327 114.554 0.207 0.000 2.807 58 T HA 0.444 4.794 4.350 0.000 0.000 0.279 58 T C 0.780 175.537 174.700 0.094 0.000 0.993 58 T CA 0.247 62.468 62.100 0.202 0.000 0.970 58 T CB 1.359 70.357 68.868 0.216 0.000 0.950 58 T HN 0.926 nan 8.240 nan 0.000 0.441 59 T N 1.143 115.734 114.554 0.062 0.000 2.975 59 T HA 0.300 4.650 4.350 0.000 0.000 0.257 59 T C 0.931 175.643 174.700 0.019 0.000 1.003 59 T CA -0.263 61.852 62.100 0.024 0.000 0.932 59 T CB 0.273 69.135 68.868 -0.011 0.000 1.087 59 T HN 0.549 nan 8.240 nan 0.000 0.512 60 E N 1.116 121.334 120.200 0.030 0.000 2.364 60 E HA 0.285 4.635 4.350 0.000 0.000 0.203 60 E C 0.370 176.984 176.600 0.025 0.000 0.888 60 E CA 0.392 56.804 56.400 0.021 0.000 0.989 60 E CB 0.766 30.478 29.700 0.019 0.000 0.985 60 E HN 0.683 nan 8.360 nan 0.000 0.499 61 E N 1.060 121.281 120.200 0.035 0.000 2.281 61 E HA 0.376 4.726 4.350 0.000 0.000 0.257 61 E C -0.325 176.291 176.600 0.025 0.000 0.971 61 E CA -0.668 55.748 56.400 0.025 0.000 0.839 61 E CB 1.480 31.193 29.700 0.020 0.000 1.238 61 E HN -0.045 nan 8.360 nan 0.000 0.412 62 S N -0.162 115.546 115.700 0.013 0.000 2.632 62 S HA 0.185 4.655 4.470 0.000 0.000 0.271 62 S C 0.968 175.572 174.600 0.007 0.000 1.260 62 S CA -0.663 57.546 58.200 0.015 0.000 1.010 62 S CB 1.738 64.944 63.200 0.009 0.000 0.965 62 S HN 0.719 nan 8.310 nan 0.000 0.534 63 R N 0.680 121.192 120.500 0.020 0.000 2.117 63 R HA -0.163 4.177 4.340 0.000 0.000 0.243 63 R C 0.762 177.061 176.300 -0.001 0.000 1.143 63 R CA 2.128 58.237 56.100 0.015 0.000 0.968 63 R CB -0.591 29.737 30.300 0.046 0.000 0.863 63 R HN 0.765 nan 8.270 nan 0.000 0.444 64 D N -0.380 120.022 120.400 0.002 0.000 2.144 64 D HA -0.121 4.519 4.640 0.000 0.000 0.200 64 D C 1.823 178.105 176.300 -0.029 0.000 0.978 64 D CA 1.300 55.296 54.000 -0.007 0.000 0.833 64 D CB -0.234 40.564 40.800 -0.003 0.000 0.961 64 D HN 0.203 nan 8.370 nan 0.000 0.470 65 S N 0.055 115.737 115.700 -0.030 0.000 2.368 65 S HA -0.107 4.363 4.470 0.000 0.000 0.225 65 S C 1.982 176.542 174.600 -0.068 0.000 1.030 65 S CA 0.486 58.662 58.200 -0.041 0.000 0.999 65 S CB -0.082 63.103 63.200 -0.025 0.000 0.844 65 S HN 0.047 nan 8.310 nan 0.000 0.459 66 I N 1.852 122.369 120.570 -0.088 0.000 2.163 66 I HA -0.143 4.027 4.170 0.000 0.000 0.243 66 I C 2.274 178.293 176.117 -0.164 0.000 1.085 66 I CA 1.310 62.512 61.300 -0.163 0.000 1.347 66 I CB -1.293 36.540 38.000 -0.279 0.000 1.044 66 I HN 0.386 nan 8.210 nan 0.000 0.408 67 I N 0.218 120.726 120.570 -0.103 0.000 2.226 67 I HA -0.274 3.896 4.170 0.000 0.000 0.245 67 I C 2.733 178.759 176.117 -0.152 0.000 1.100 67 I CA 1.120 62.357 61.300 -0.106 0.000 1.374 67 I CB -0.363 37.635 38.000 -0.003 0.000 1.057 67 I HN 0.188 nan 8.210 nan 0.000 0.413 68 R N 0.279 120.710 120.500 -0.115 0.000 2.092 68 R HA -0.159 4.181 4.340 0.000 0.000 0.231 68 R C 2.294 178.492 176.300 -0.170 0.000 1.119 68 R CA 1.156 57.181 56.100 -0.125 0.000 0.970 68 R CB -0.270 29.974 30.300 -0.094 0.000 0.864 68 R HN 0.502 nan 8.270 nan 0.000 0.440 69 Q N 0.020 119.732 119.800 -0.147 0.000 2.084 69 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 69 Q C 2.201 178.115 176.000 -0.143 0.000 0.978 69 Q CA 1.513 57.242 55.803 -0.123 0.000 0.844 69 Q CB -0.101 28.627 28.738 -0.016 0.000 0.898 69 Q HN 0.342 nan 8.270 nan 0.000 0.426 70 A N 1.314 124.026 122.820 -0.180 0.000 1.972 70 A HA -0.197 4.123 4.320 0.000 0.000 0.219 70 A C 1.876 179.328 177.584 -0.221 0.000 1.169 70 A CA 1.365 53.303 52.037 -0.166 0.000 0.635 70 A CB -0.268 18.184 19.000 -0.913 0.000 0.810 70 A HN 0.171 nan 8.150 nan 0.000 0.446 71 K N -0.939 119.298 120.400 -0.272 0.000 2.283 71 K HA -0.132 4.188 4.320 0.000 0.000 0.202 71 K C 2.179 178.554 176.600 -0.375 0.000 1.048 71 K CA 1.189 57.327 56.287 -0.249 0.000 0.948 71 K CB -0.067 32.324 32.500 -0.182 0.000 0.742 71 K HN 0.639 nan 8.250 nan 0.000 0.458 72 Q N -0.326 119.143 119.800 -0.551 0.000 2.226 72 Q HA -0.115 4.225 4.340 0.000 0.000 0.204 72 Q C 0.206 175.569 176.000 -1.062 0.000 0.975 72 Q CA 1.360 56.646 55.803 -0.861 0.000 0.866 72 Q CB 0.199 28.200 28.738 -1.228 0.000 0.915 72 Q HN 0.180 nan 8.270 nan 0.000 0.440 73 F N 0.021 119.638 119.950 -0.555 0.000 2.791 73 F HA 0.328 4.855 4.527 0.000 0.000 0.308 73 F C -0.068 175.080 175.800 -1.085 0.000 1.138 73 F CA -0.657 56.797 58.000 -0.910 0.000 1.294 73 F CB 0.274 38.427 39.000 -1.411 0.000 0.975 73 F HN -0.043 nan 8.300 nan 0.000 0.512 74 N N -0.702 117.684 118.700 -0.524 0.000 2.741 74 N HA -0.199 4.541 4.740 0.000 0.000 0.250 74 N C -1.282 174.115 175.510 -0.189 0.000 1.115 74 N CA 0.637 53.503 53.050 -0.308 0.000 0.724 74 N CB -1.266 37.095 38.487 -0.210 0.000 1.090 74 N HN 0.312 nan 8.380 nan 0.000 0.558 75 W N 0.581 121.859 121.300 -0.036 0.000 2.433 75 W HA 0.468 5.128 4.660 -0.000 0.000 0.315 75 W C 0.385 176.880 176.519 -0.040 0.000 1.087 75 W CA -0.643 56.700 57.345 -0.004 0.000 1.205 75 W CB 0.787 30.212 29.460 -0.059 0.000 1.288 75 W HN -0.105 nan 8.180 nan 0.000 0.504 76 D N 2.604 123.240 120.400 0.392 0.000 2.477 76 D HA 0.196 4.836 4.640 0.000 0.000 0.239 76 D C 0.431 177.059 176.300 0.545 0.000 1.102 76 D CA -0.434 53.746 54.000 0.300 0.000 0.901 76 D CB 0.216 41.131 40.800 0.191 0.000 1.026 76 D HN -0.007 nan 8.370 nan 0.000 0.515 77 F N 1.171 121.235 119.950 0.191 0.000 2.780 77 F HA 0.125 4.652 4.527 0.000 0.000 0.299 77 F C 2.071 177.970 175.800 0.164 0.000 1.146 77 F CA 0.175 58.297 58.000 0.203 0.000 1.428 77 F CB -0.162 38.881 39.000 0.072 0.000 1.115 77 F HN 0.418 nan 8.300 nan 0.000 0.583 78 E N 0.317 120.681 120.200 0.274 0.000 2.072 78 E HA -0.204 4.146 4.350 0.000 0.000 0.191 78 E C 1.398 178.043 176.600 0.075 0.000 0.985 78 E CA 1.317 57.800 56.400 0.139 0.000 0.801 78 E CB 0.026 29.772 29.700 0.077 0.000 0.750 78 E HN 0.279 nan 8.360 nan 0.000 0.452 79 E N -0.923 119.279 120.200 0.003 0.000 2.502 79 E HA -0.066 4.284 4.350 0.000 0.000 0.194 79 E C 0.606 177.100 176.600 -0.177 0.000 1.062 79 E CA 0.294 56.626 56.400 -0.114 0.000 0.867 79 E CB 0.170 29.752 29.700 -0.196 0.000 0.888 79 E HN 0.344 nan 8.360 nan 0.000 0.510 80 Y N -0.120 120.170 120.300 -0.016 0.000 2.510 80 Y HA 0.118 4.668 4.550 0.000 0.000 0.273 80 Y C 0.651 176.500 175.900 -0.086 0.000 1.119 80 Y CA -0.346 57.712 58.100 -0.070 0.000 1.286 80 Y CB 0.438 38.816 38.460 -0.136 0.000 1.061 80 Y HN -0.033 nan 8.280 nan 0.000 0.542 81 I N 1.833 122.452 120.570 0.081 0.000 2.741 81 I HA -0.170 4.000 4.170 0.000 0.000 0.288 81 I C 1.010 177.126 176.117 -0.001 0.000 1.192 81 I CA 0.788 62.099 61.300 0.019 0.000 1.426 81 I CB -0.061 37.962 38.000 0.039 0.000 1.367 81 I HN 0.482 nan 8.210 nan 0.000 0.563 82 E N 2.680 122.844 120.200 -0.059 0.000 3.799 82 E HA -0.280 4.070 4.350 0.000 0.000 0.320 82 E C 0.883 177.471 176.600 -0.021 0.000 0.760 82 E CA 1.426 57.801 56.400 -0.042 0.000 1.153 82 E CB -0.279 29.455 29.700 0.057 0.000 1.589 82 E HN 0.711 nan 8.360 nan 0.000 0.448 83 K N -0.618 119.773 120.400 -0.015 0.000 2.216 83 K HA 0.162 4.482 4.320 0.000 0.000 0.207 83 K C 1.433 178.026 176.600 -0.011 0.000 1.041 83 K CA 0.161 56.448 56.287 -0.001 0.000 0.966 83 K CB 0.246 32.754 32.500 0.014 0.000 0.955 83 K HN -0.148 nan 8.250 nan 0.000 0.468 84 K N 0.227 120.629 120.400 0.003 0.000 2.477 84 K HA 0.249 4.569 4.320 0.000 0.000 0.208 84 K C -0.589 175.921 176.600 -0.152 0.000 1.117 84 K CA -0.087 56.169 56.287 -0.052 0.000 1.039 84 K CB 0.851 33.351 32.500 -0.000 0.000 0.937 84 K HN 0.002 nan 8.250 nan 0.000 0.570 85 L N 1.339 122.474 121.223 -0.146 0.000 2.408 85 L HA 0.542 4.882 4.340 0.000 0.000 0.268 85 L C -1.562 175.166 176.870 -0.237 0.000 0.986 85 L CA -0.577 54.126 54.840 -0.228 0.000 0.820 85 L CB 1.501 43.393 42.059 -0.279 0.000 1.303 85 L HN -0.168 nan 8.230 nan 0.000 0.411 86 I N 6.074 126.468 120.570 -0.292 0.000 2.466 86 I HA 0.403 4.573 4.170 0.000 0.000 0.289 86 I C -0.527 175.446 176.117 -0.241 0.000 1.026 86 I CA -0.359 60.696 61.300 -0.409 0.000 1.078 86 I CB 1.912 39.449 38.000 -0.772 0.000 1.249 86 I HN 0.560 nan 8.210 nan 0.000 0.429 87 I N 6.816 127.300 120.570 -0.144 0.000 2.321 87 I HA 0.384 4.554 4.170 0.000 0.000 0.291 87 I C -0.030 176.110 176.117 0.039 0.000 0.998 87 I CA -0.466 60.832 61.300 -0.004 0.000 1.227 87 I CB 1.389 39.407 38.000 0.030 0.000 1.368 87 I HN 0.319 nan 8.210 nan 0.000 0.466 88 I N 5.652 126.267 120.570 0.074 0.000 2.315 88 I HA 0.156 4.326 4.170 0.000 0.000 0.291 88 I C 0.026 176.215 176.117 0.121 0.000 1.006 88 I CA -0.207 61.170 61.300 0.129 0.000 1.265 88 I CB 0.948 39.012 38.000 0.106 0.000 1.387 88 I HN 0.507 nan 8.210 nan 0.000 0.475 89 D N 6.169 126.643 120.400 0.123 0.000 2.396 89 D HA 0.327 4.967 4.640 0.000 0.000 0.225 89 D C 0.353 176.696 176.300 0.071 0.000 1.121 89 D CA -0.149 53.906 54.000 0.091 0.000 0.853 89 D CB 1.804 42.653 40.800 0.082 0.000 1.043 89 D HN 0.655 nan 8.370 nan 0.000 0.500 90 A N 4.054 126.909 122.820 0.058 0.000 2.348 90 A HA 0.109 4.429 4.320 0.000 0.000 0.224 90 A C 0.737 178.338 177.584 0.028 0.000 1.227 90 A CA -0.251 51.809 52.037 0.038 0.000 0.885 90 A CB 0.014 19.030 19.000 0.027 0.000 0.933 90 A HN 0.460 nan 8.150 nan 0.000 0.506 91 L N 0.476 121.719 121.223 0.033 0.000 2.589 91 L HA 0.675 5.015 4.340 0.000 0.000 0.244 91 L C -0.084 176.800 176.870 0.023 0.000 1.159 91 L CA 0.898 55.753 54.840 0.024 0.000 1.074 91 L CB 0.254 42.328 42.059 0.024 0.000 1.391 91 L HN 0.636 nan 8.230 nan 0.000 0.423 98 Q N 0.086 119.698 119.800 -0.313 0.000 2.378 98 Q HA 0.007 4.347 4.340 0.000 0.000 0.205 98 Q C 0.588 176.229 176.000 -0.598 0.000 0.954 98 Q CA 0.765 56.249 55.803 -0.532 0.000 0.901 98 Q CB -0.358 27.908 28.738 -0.786 0.000 0.981 98 Q HN 0.346 nan 8.270 nan 0.000 0.483 99 W N 1.571 122.868 121.300 -0.005 0.000 2.960 99 W HA 0.456 5.116 4.660 -0.000 0.000 0.442 99 W C -0.092 176.426 176.519 -0.001 0.000 0.774 99 W CA -0.797 56.546 57.345 -0.004 0.000 2.207 99 W CB 0.697 30.158 29.460 0.001 0.000 1.159 99 W HN -0.053 nan 8.180 nan 0.000 0.845 100 S N 0.904 116.674 115.700 0.118 0.000 2.568 100 S HA 0.613 5.084 4.470 0.000 0.000 0.302 100 S C -0.722 173.911 174.600 0.056 0.000 1.082 100 S CA -0.598 57.650 58.200 0.081 0.000 1.009 100 S CB 0.924 64.145 63.200 0.035 0.000 1.069 100 S HN 0.102 nan 8.310 nan 0.000 0.500 101 L N 4.543 125.796 121.223 0.050 0.000 2.265 101 L HA 0.419 4.760 4.340 0.000 0.000 0.289 101 L C 1.183 178.064 176.870 0.018 0.000 1.033 101 L CA -0.357 54.503 54.840 0.032 0.000 0.814 101 L CB 1.600 43.679 42.059 0.033 0.000 1.203 101 L HN 0.675 nan 8.230 nan 0.000 0.423 102 V N 4.784 124.703 119.914 0.008 0.000 2.229 102 V HA -0.150 3.970 4.120 0.000 0.000 0.243 102 V C 0.714 176.812 176.094 0.006 0.000 1.042 102 V CA 1.631 63.933 62.300 0.003 0.000 1.000 102 V CB -0.006 31.815 31.823 -0.003 0.000 0.637 102 V HN 1.012 nan 8.190 nan 0.000 0.446 103 N N 0.067 118.772 118.700 0.008 0.000 2.421 103 N HA 0.359 5.099 4.740 0.000 0.000 0.285 103 N C -0.754 174.764 175.510 0.013 0.000 1.027 103 N CA -0.465 52.591 53.050 0.010 0.000 0.918 103 N CB 1.299 39.792 38.487 0.010 0.000 1.152 103 N HN 0.299 nan 8.380 nan 0.000 0.485 104 L N 2.265 123.494 121.223 0.010 0.000 2.384 104 L HA 0.191 4.531 4.340 0.000 0.000 0.258 104 L C 0.075 176.955 176.870 0.017 0.000 1.266 104 L CA -0.194 54.651 54.840 0.008 0.000 1.162 104 L CB -0.931 41.125 42.059 -0.005 0.000 1.375 104 L HN 0.852 nan 8.230 nan 0.000 0.420 105 T N -1.862 112.709 114.554 0.028 0.000 2.932 105 T HA 0.453 4.803 4.350 0.000 0.000 0.289 105 T C -2.052 172.688 174.700 0.068 0.000 1.039 105 T CA -1.987 60.139 62.100 0.043 0.000 1.024 105 T CB 2.090 70.979 68.868 0.035 0.000 1.090 105 T HN -0.021 nan 8.240 nan 0.000 0.496 106 P HA -0.035 nan 4.420 nan 0.000 0.215 106 P C 1.246 178.681 177.300 0.224 0.000 1.153 106 P CA 1.101 64.308 63.100 0.180 0.000 0.853 106 P CB 0.165 32.007 31.700 0.238 0.000 0.788 107 E N -0.527 119.769 120.200 0.159 0.000 2.072 107 E HA -0.139 4.211 4.350 0.000 0.000 0.190 107 E C 2.029 178.692 176.600 0.104 0.000 0.982 107 E CA 0.660 57.159 56.400 0.166 0.000 0.803 107 E CB -0.323 29.408 29.700 0.052 0.000 0.755 107 E HN 0.327 nan 8.360 nan 0.000 0.453 108 E N 0.880 121.118 120.200 0.064 0.000 2.118 108 E HA -0.203 4.147 4.350 0.000 0.000 0.195 108 E C 2.260 178.881 176.600 0.036 0.000 0.992 108 E CA 0.695 57.119 56.400 0.040 0.000 0.804 108 E CB -0.129 29.589 29.700 0.029 0.000 0.741 108 E HN 0.263 nan 8.360 nan 0.000 0.458 109 L N 0.602 121.851 121.223 0.043 0.000 2.056 109 L HA -0.148 4.192 4.340 0.000 0.000 0.207 109 L C 2.374 179.233 176.870 -0.017 0.000 1.078 109 L CA 0.859 55.709 54.840 0.016 0.000 0.749 109 L CB -0.051 42.017 42.059 0.016 0.000 0.901 109 L HN -0.082 nan 8.230 nan 0.000 0.433 110 V N 0.513 120.430 119.914 0.005 0.000 2.307 110 V HA -0.255 3.865 4.120 0.000 0.000 0.245 110 V C 2.289 178.328 176.094 -0.091 0.000 1.045 110 V CA 1.896 64.158 62.300 -0.063 0.000 1.024 110 V CB -0.862 30.949 31.823 -0.020 0.000 0.651 110 V HN 0.514 nan 8.190 nan 0.000 0.449 111 N N 0.275 118.958 118.700 -0.028 0.000 2.149 111 N HA -0.183 4.557 4.740 0.000 0.000 0.188 111 N C 1.825 177.308 175.510 -0.045 0.000 1.019 111 N CA 1.292 54.314 53.050 -0.047 0.000 0.857 111 N CB -0.333 38.154 38.487 -0.001 0.000 0.997 111 N HN 0.319 nan 8.380 nan 0.000 0.426 112 K N 0.772 121.169 120.400 -0.005 0.000 2.155 112 K HA 0.103 4.423 4.320 0.000 0.000 0.203 112 K C 1.723 178.360 176.600 0.061 0.000 1.052 112 K CA 0.470 56.797 56.287 0.066 0.000 0.948 112 K CB -0.339 32.213 32.500 0.087 0.000 0.728 112 K HN -0.073 nan 8.250 nan 0.000 0.448 113 V N 0.724 120.604 119.914 -0.056 0.000 2.453 113 V HA -0.148 3.972 4.120 0.000 0.000 0.247 113 V C 2.144 178.169 176.094 -0.114 0.000 1.048 113 V CA 1.494 63.715 62.300 -0.132 0.000 1.049 113 V CB -0.294 31.353 31.823 -0.294 0.000 0.672 113 V HN 0.241 nan 8.190 nan 0.000 0.457 114 I N -0.058 120.380 120.570 -0.221 0.000 2.315 114 I HA -0.218 3.952 4.170 0.000 0.000 0.248 114 I C 2.558 178.532 176.117 -0.239 0.000 1.117 114 I CA 1.592 62.635 61.300 -0.429 0.000 1.404 114 I CB -0.280 37.214 38.000 -0.843 0.000 1.071 114 I HN 0.401 nan 8.210 nan 0.000 0.419 115 E N 1.450 121.603 120.200 -0.079 0.000 2.058 115 E HA -0.288 4.062 4.350 0.000 0.000 0.194 115 E C 2.266 178.980 176.600 0.190 0.000 0.997 115 E CA 1.601 58.048 56.400 0.080 0.000 0.801 115 E CB -0.045 29.751 29.700 0.161 0.000 0.746 115 E HN 0.488 nan 8.360 nan 0.000 0.450 116 A N 1.029 123.939 122.820 0.149 0.000 1.902 116 A HA -0.205 4.115 4.320 0.000 0.000 0.217 116 A C 2.097 179.621 177.584 -0.100 0.000 1.181 116 A CA 1.901 53.838 52.037 -0.167 0.000 0.623 116 A CB -0.454 18.297 19.000 -0.415 0.000 0.818 116 A HN 0.153 nan 8.150 nan 0.000 0.443 117 K N -0.032 120.359 120.400 -0.014 0.000 2.147 117 K HA -0.112 4.208 4.320 0.000 0.000 0.205 117 K C 2.039 178.625 176.600 -0.024 0.000 1.049 117 K CA 1.590 57.883 56.287 0.011 0.000 0.936 117 K CB -0.255 32.306 32.500 0.101 0.000 0.722 117 K HN 0.489 nan 8.250 nan 0.000 0.446 118 Q N 0.102 119.895 119.800 -0.012 0.000 2.167 118 Q HA -0.152 4.189 4.340 0.000 0.000 0.202 118 Q C 1.893 177.889 176.000 -0.007 0.000 0.970 118 Q CA 1.352 57.151 55.803 -0.006 0.000 0.855 118 Q CB -0.118 28.633 28.738 0.020 0.000 0.911 118 Q HN 0.267 nan 8.270 nan 0.000 0.438 119 K N 0.940 121.356 120.400 0.026 0.000 2.103 119 K HA -0.025 4.295 4.320 0.000 0.000 0.204 119 K C 1.843 178.431 176.600 -0.019 0.000 1.052 119 K CA 0.736 57.048 56.287 0.041 0.000 0.945 119 K CB -0.025 32.543 32.500 0.112 0.000 0.722 119 K HN 0.108 nan 8.250 nan 0.000 0.443 120 L N -0.357 120.829 121.223 -0.061 0.000 2.446 120 L HA 0.252 4.593 4.340 0.000 0.000 0.219 120 L C 0.891 177.720 176.870 -0.068 0.000 1.116 120 L CA 0.094 54.890 54.840 -0.074 0.000 0.844 120 L CB -0.328 41.669 42.059 -0.105 0.000 0.970 120 L HN 0.490 nan 8.230 nan 0.000 0.457 121 G N -1.227 107.517 108.800 -0.093 0.000 2.710 121 G HA2 -0.239 3.721 3.960 0.000 0.000 0.668 121 G HA3 -0.239 3.721 3.960 0.000 0.000 0.668 121 G C -0.767 174.056 174.900 -0.128 0.000 1.320 121 G CA -0.885 44.139 45.100 -0.128 0.000 0.860 121 G HN -0.068 nan 8.290 nan 0.000 0.538 122 Y N 0.676 120.966 120.300 -0.018 0.000 2.578 122 Y HA 0.390 4.940 4.550 0.000 0.000 0.339 122 Y C 1.393 177.255 175.900 -0.063 0.000 1.231 122 Y CA 1.729 59.808 58.100 -0.036 0.000 1.461 122 Y CB 0.950 39.392 38.460 -0.031 0.000 1.323 122 Y HN 2.013 nan 8.280 nan 0.000 0.590 123 G N 1.349 110.199 108.800 0.083 0.000 2.379 123 G HA2 0.080 4.040 3.960 0.000 0.000 0.609 123 G HA3 0.080 4.040 3.960 0.000 0.000 0.609 123 G C -1.465 173.383 174.900 -0.086 0.000 1.484 123 G CA -1.155 43.940 45.100 -0.008 0.000 0.921 123 G HN 0.773 nan 8.290 nan 0.000 0.658 124 K N 0.076 120.422 120.400 -0.090 0.000 2.511 124 K HA 0.549 4.870 4.320 0.000 0.000 0.280 124 K C 0.399 176.898 176.600 -0.170 0.000 1.008 124 K CA 0.662 56.876 56.287 -0.122 0.000 1.050 124 K CB 1.072 33.523 32.500 -0.082 0.000 0.889 124 K HN 1.628 nan 8.250 nan 0.000 0.484 125 A N 3.743 126.421 122.820 -0.236 0.000 2.384 125 A HA 0.588 4.908 4.320 0.000 0.000 0.312 125 A C -0.922 176.631 177.584 -0.052 0.000 1.113 125 A CA -1.219 50.679 52.037 -0.233 0.000 0.779 125 A CB 1.171 19.866 19.000 -0.507 0.000 1.307 125 A HN 0.829 nan 8.150 nan 0.000 0.436 126 R N -0.089 120.369 120.500 -0.071 0.000 2.514 126 R HA 0.638 4.978 4.340 0.000 0.000 0.301 126 R C -1.387 174.951 176.300 0.064 0.000 0.962 126 R CA -0.520 55.525 56.100 -0.092 0.000 0.882 126 R CB 1.827 31.710 30.300 -0.695 0.000 1.143 126 R HN 0.531 nan 8.270 nan 0.000 0.452 127 L N 2.620 123.922 121.223 0.132 0.000 2.385 127 L HA 0.531 4.871 4.340 0.000 0.000 0.273 127 L C -1.389 175.416 176.870 -0.107 0.000 0.990 127 L CA -0.691 54.106 54.840 -0.072 0.000 0.821 127 L CB 2.271 44.132 42.059 -0.330 0.000 1.279 127 L HN 0.381 nan 8.230 nan 0.000 0.412 128 V N 6.375 126.137 119.914 -0.254 0.000 2.417 128 V HA 0.491 4.611 4.120 0.000 0.000 0.291 128 V C -0.069 175.769 176.094 -0.426 0.000 1.024 128 V CA -0.367 61.705 62.300 -0.381 0.000 0.861 128 V CB 1.666 33.047 31.823 -0.737 0.000 0.985 128 V HN 0.599 nan 8.190 nan 0.000 0.436 129 I N 4.001 124.391 120.570 -0.300 0.000 2.371 129 I HA 0.381 4.551 4.170 0.000 0.000 0.282 129 I C -0.791 175.214 176.117 -0.187 0.000 1.031 129 I CA -0.118 61.047 61.300 -0.225 0.000 1.180 129 I CB 1.296 39.200 38.000 -0.158 0.000 1.336 129 I HN 0.532 nan 8.210 nan 0.000 0.467 130 D N 5.401 125.702 120.400 -0.165 0.000 2.438 130 D HA 0.299 4.940 4.640 0.000 0.000 0.257 130 D C -0.496 175.800 176.300 -0.007 0.000 1.148 130 D CA -0.135 53.823 54.000 -0.070 0.000 0.902 130 D CB 1.037 41.837 40.800 -0.001 0.000 1.062 130 D HN 0.480 nan 8.370 nan 0.000 0.518 131 S N 1.175 116.849 115.700 -0.044 0.000 2.566 131 S HA 0.329 4.799 4.470 0.000 0.000 0.298 131 S C 0.806 175.333 174.600 -0.121 0.000 1.083 131 S CA -0.742 57.410 58.200 -0.080 0.000 0.978 131 S CB 1.757 64.912 63.200 -0.075 0.000 1.073 131 S HN 0.062 nan 8.310 nan 0.000 0.491 132 V N 2.457 122.301 119.914 -0.117 0.000 2.913 132 V HA -0.069 4.052 4.120 0.000 0.000 0.260 132 V C 2.011 177.828 176.094 -0.462 0.000 1.098 132 V CA 2.260 64.479 62.300 -0.135 0.000 1.121 132 V CB -0.899 30.953 31.823 0.047 0.000 0.714 132 V HN 0.980 nan 8.190 nan 0.000 0.487 133 S N 0.447 115.850 115.700 -0.496 0.000 2.447 133 S HA -0.030 4.440 4.470 0.000 0.000 0.233 133 S C 2.086 176.238 174.600 -0.747 0.000 1.006 133 S CA 1.039 58.698 58.200 -0.901 0.000 0.957 133 S CB -0.280 62.757 63.200 -0.271 0.000 0.773 133 S HN 0.763 nan 8.310 nan 0.000 0.507 134 A N 1.235 123.813 122.820 -0.402 0.000 2.125 134 A HA 0.084 4.404 4.320 0.000 0.000 0.219 134 A C 1.916 179.358 177.584 -0.238 0.000 1.156 134 A CA 0.810 52.707 52.037 -0.234 0.000 0.671 134 A CB -0.546 18.375 19.000 -0.131 0.000 0.794 134 A HN 0.478 nan 8.150 nan 0.000 0.459 135 L N -1.522 119.483 121.223 -0.362 0.000 2.291 135 L HA -0.025 4.315 4.340 0.000 0.000 0.214 135 L C 1.088 177.921 176.870 -0.062 0.000 1.120 135 L CA 0.768 55.501 54.840 -0.178 0.000 0.799 135 L CB -0.116 41.894 42.059 -0.082 0.000 0.925 135 L HN 0.697 nan 8.230 nan 0.000 0.446 136 F N -4.740 115.233 119.950 0.038 0.000 2.811 136 F HA 0.322 4.849 4.527 0.000 0.000 0.342 136 F C 1.061 176.878 175.800 0.028 0.000 1.203 136 F CA -0.671 57.350 58.000 0.034 0.000 1.173 136 F CB -1.222 37.802 39.000 0.039 0.000 1.094 136 F HN -0.251 nan 8.300 nan 0.000 0.510 137 L N 1.348 122.617 121.223 0.076 0.000 2.043 137 L HA -0.229 4.111 4.340 0.000 0.000 0.212 137 L C 2.019 178.952 176.870 0.105 0.000 1.075 137 L CA 2.317 57.206 54.840 0.083 0.000 0.752 137 L CB -0.346 41.721 42.059 0.014 0.000 0.891 137 L HN 0.371 nan 8.230 nan 0.000 0.432 138 D N -1.191 119.264 120.400 0.091 0.000 2.360 138 D HA -0.065 4.575 4.640 0.000 0.000 0.210 138 D C 0.643 176.992 176.300 0.082 0.000 1.047 138 D CA 0.355 54.398 54.000 0.072 0.000 0.854 138 D CB 0.071 40.900 40.800 0.049 0.000 0.936 138 D HN 0.198 nan 8.370 nan 0.000 0.514 139 K N 0.532 121.006 120.400 0.124 0.000 3.206 139 K HA 0.259 4.579 4.320 0.000 0.000 0.180 139 K C -2.183 174.488 176.600 0.118 0.000 1.088 139 K CA -1.434 54.917 56.287 0.107 0.000 0.872 139 K CB 2.000 34.563 32.500 0.106 0.000 0.976 139 K HN -0.142 nan 8.250 nan 0.000 0.564 140 P HA -0.230 nan 4.420 nan 0.000 0.217 140 P C 0.920 178.174 177.300 -0.076 0.000 1.148 140 P CA 1.108 64.244 63.100 0.061 0.000 0.828 140 P CB 0.262 31.998 31.700 0.060 0.000 0.783 141 A N -1.771 121.025 122.820 -0.041 0.000 2.206 141 A HA 0.026 4.346 4.320 0.000 0.000 0.211 141 A C 1.807 179.340 177.584 -0.085 0.000 1.158 141 A CA 0.889 52.888 52.037 -0.063 0.000 0.761 141 A CB -0.917 18.066 19.000 -0.029 0.000 0.801 141 A HN 0.043 nan 8.150 nan 0.000 0.473 142 M N -1.030 118.521 119.600 -0.082 0.000 2.428 142 M HA 0.199 4.679 4.480 0.000 0.000 0.239 142 M C 2.139 178.357 176.300 -0.137 0.000 1.121 142 M CA 0.675 55.942 55.300 -0.054 0.000 1.019 142 M CB -0.951 31.666 32.600 0.029 0.000 1.485 142 M HN 0.462 nan 8.290 nan 0.000 0.484 143 A N 1.060 123.636 122.820 -0.407 0.000 1.927 143 A HA -0.230 4.090 4.320 0.000 0.000 0.220 143 A C 2.387 179.780 177.584 -0.318 0.000 1.185 143 A CA 2.100 53.631 52.037 -0.843 0.000 0.639 143 A CB -0.680 17.547 19.000 -1.288 0.000 0.820 143 A HN 0.498 nan 8.150 nan 0.000 0.451 144 R N -0.446 119.944 120.500 -0.184 0.000 2.062 144 R HA -0.078 4.262 4.340 0.000 0.000 0.229 144 R C 2.150 178.452 176.300 0.004 0.000 1.128 144 R CA 1.630 57.690 56.100 -0.067 0.000 0.960 144 R CB -0.251 30.020 30.300 -0.048 0.000 0.855 144 R HN 0.506 nan 8.270 nan 0.000 0.432 145 K N 0.116 120.518 120.400 0.003 0.000 2.147 145 K HA -0.092 4.228 4.320 0.000 0.000 0.205 145 K C 2.036 178.724 176.600 0.146 0.000 1.049 145 K CA 1.340 57.663 56.287 0.061 0.000 0.936 145 K CB -0.038 32.477 32.500 0.024 0.000 0.722 145 K HN 0.238 nan 8.250 nan 0.000 0.446 146 I N 0.315 120.963 120.570 0.130 0.000 2.286 146 I HA -0.228 3.942 4.170 0.000 0.000 0.245 146 I C 2.060 178.313 176.117 0.227 0.000 1.104 146 I CA 1.000 62.434 61.300 0.223 0.000 1.397 146 I CB -0.010 38.156 38.000 0.276 0.000 1.072 146 I HN 0.015 nan 8.210 nan 0.000 0.417 147 S N -0.264 115.517 115.700 0.135 0.000 2.402 147 S HA -0.195 4.275 4.470 0.000 0.000 0.229 147 S C 1.923 176.433 174.600 -0.149 0.000 1.021 147 S CA 0.981 59.175 58.200 -0.010 0.000 0.974 147 S CB -0.372 62.796 63.200 -0.054 0.000 0.800 147 S HN 0.413 nan 8.310 nan 0.000 0.484 148 Y N 1.075 121.310 120.300 -0.108 0.000 2.200 148 Y HA -0.201 4.349 4.550 0.000 0.000 0.290 148 Y C 2.239 178.132 175.900 -0.012 0.000 1.137 148 Y CA 1.474 59.518 58.100 -0.094 0.000 1.163 148 Y CB -0.624 37.818 38.460 -0.031 0.000 0.988 148 Y HN 0.333 nan 8.280 nan 0.000 0.518 149 Y N 0.234 120.547 120.300 0.022 0.000 2.145 149 Y HA -0.252 4.298 4.550 0.000 0.000 0.286 149 Y C 2.045 177.917 175.900 -0.047 0.000 1.145 149 Y CA 1.884 59.980 58.100 -0.006 0.000 1.148 149 Y CB -0.806 37.697 38.460 0.070 0.000 0.981 149 Y HN 0.148 nan 8.280 nan 0.000 0.507 150 L N 0.418 121.508 121.223 -0.221 0.000 2.012 150 L HA -0.254 4.086 4.340 0.000 0.000 0.210 150 L C 2.690 179.453 176.870 -0.178 0.000 1.073 150 L CA 2.117 56.812 54.840 -0.242 0.000 0.748 150 L CB -0.671 41.432 42.059 0.073 0.000 0.891 150 L HN 0.203 nan 8.230 nan 0.000 0.431 151 K N 0.502 120.740 120.400 -0.270 0.000 2.002 151 K HA -0.242 4.078 4.320 0.000 0.000 0.209 151 K C 2.351 178.839 176.600 -0.187 0.000 1.048 151 K CA 1.489 57.641 56.287 -0.224 0.000 0.930 151 K CB -0.073 32.105 32.500 -0.538 0.000 0.714 151 K HN 0.091 nan 8.250 nan 0.000 0.438 152 R N 0.397 120.683 120.500 -0.357 0.000 2.080 152 R HA -0.142 4.198 4.340 0.000 0.000 0.236 152 R C 2.214 178.449 176.300 -0.110 0.000 1.137 152 R CA 1.839 57.771 56.100 -0.280 0.000 0.943 152 R CB -0.503 29.569 30.300 -0.379 0.000 0.846 152 R HN 0.206 nan 8.270 nan 0.000 0.431 153 V N 0.652 120.471 119.914 -0.157 0.000 2.453 153 V HA -0.111 4.010 4.120 0.000 0.000 0.247 153 V C 2.085 178.278 176.094 0.165 0.000 1.048 153 V CA 1.481 63.769 62.300 -0.019 0.000 1.049 153 V CB -0.079 31.609 31.823 -0.226 0.000 0.672 153 V HN 0.366 nan 8.190 nan 0.000 0.457 154 L N 0.473 121.746 121.223 0.084 0.000 2.179 154 L HA -0.080 4.260 4.340 0.000 0.000 0.208 154 L C 2.530 179.632 176.870 0.386 0.000 1.096 154 L CA 1.653 56.642 54.840 0.248 0.000 0.779 154 L CB -0.751 41.353 42.059 0.075 0.000 0.922 154 L HN 0.450 nan 8.230 nan 0.000 0.443 155 N N 1.063 119.902 118.700 0.231 0.000 2.142 155 N HA -0.252 4.489 4.740 0.000 0.000 0.186 155 N C 1.864 177.467 175.510 0.155 0.000 1.023 155 N CA 1.343 54.513 53.050 0.200 0.000 0.852 155 N CB 0.049 38.613 38.487 0.129 0.000 0.998 155 N HN 0.266 nan 8.380 nan 0.000 0.424 156 K N -0.488 119.987 120.400 0.126 0.000 2.152 156 K HA -0.150 4.170 4.320 0.000 0.000 0.206 156 K C 0.659 177.232 176.600 -0.046 0.000 1.048 156 K CA 1.104 57.406 56.287 0.024 0.000 0.933 156 K CB -0.190 32.316 32.500 0.011 0.000 0.721 156 K HN 0.264 nan 8.250 nan 0.000 0.447 157 W N 1.285 122.638 121.300 0.088 0.000 3.391 157 W HA 0.162 4.822 4.660 0.000 0.000 0.372 157 W C 0.091 176.519 176.519 -0.151 0.000 1.171 157 W CA -0.286 57.088 57.345 0.048 0.000 1.862 157 W CB -0.026 29.552 29.460 0.196 0.000 1.048 157 W HN 0.228 nan 8.180 nan 0.000 0.726 158 N N -0.530 118.193 118.700 0.039 0.000 2.815 158 N HA -0.219 4.521 4.740 0.000 0.000 0.249 158 N C -0.945 174.447 175.510 -0.197 0.000 1.114 158 N CA 0.585 53.578 53.050 -0.094 0.000 0.717 158 N CB -1.805 36.587 38.487 -0.160 0.000 1.074 158 N HN -0.007 nan 8.380 nan 0.000 0.555 159 F N -0.071 119.948 119.950 0.114 0.000 2.397 159 F HA 0.495 5.022 4.527 0.000 0.000 0.331 159 F C 1.192 177.063 175.800 0.119 0.000 1.090 159 F CA -0.148 57.907 58.000 0.091 0.000 1.065 159 F CB 1.540 40.592 39.000 0.085 0.000 1.184 159 F HN -0.207 nan 8.300 nan 0.000 0.499 160 T N 4.280 119.036 114.554 0.337 0.000 2.797 160 T HA 0.694 5.044 4.350 0.000 0.000 0.279 160 T C -0.528 174.373 174.700 0.335 0.000 0.991 160 T CA -0.382 61.914 62.100 0.327 0.000 0.979 160 T CB 0.743 69.805 68.868 0.325 0.000 0.943 160 T HN 0.247 nan 8.240 nan 0.000 0.444 161 I N 2.965 123.667 120.570 0.220 0.000 2.498 161 I HA 0.403 4.573 4.170 0.000 0.000 0.290 161 I C -1.130 174.975 176.117 -0.021 0.000 1.032 161 I CA -1.029 60.295 61.300 0.039 0.000 1.073 161 I CB 1.563 39.498 38.000 -0.108 0.000 1.251 161 I HN 0.455 nan 8.210 nan 0.000 0.426 162 Y N 4.073 124.198 120.300 -0.292 0.000 2.330 162 Y HA 0.742 5.292 4.550 0.000 0.000 0.336 162 Y C 0.217 175.882 175.900 -0.391 0.000 1.036 162 Y CA -1.746 56.142 58.100 -0.353 0.000 1.125 162 Y CB 1.942 40.234 38.460 -0.280 0.000 1.194 162 Y HN 0.570 nan 8.280 nan 0.000 0.469 163 A N 2.589 125.227 122.820 -0.304 0.000 2.340 163 A HA 0.573 4.893 4.320 0.000 0.000 0.297 163 A C -0.036 177.462 177.584 -0.144 0.000 1.195 163 A CA -0.708 51.169 52.037 -0.267 0.000 0.769 163 A CB 0.265 19.028 19.000 -0.396 0.000 1.163 163 A HN 0.692 nan 8.150 nan 0.000 0.472 164 T N 0.320 114.807 114.554 -0.111 0.000 2.909 164 T HA 0.698 5.048 4.350 0.000 0.000 0.289 164 T C 0.115 174.785 174.700 -0.050 0.000 1.005 164 T CA 0.085 62.128 62.100 -0.094 0.000 1.084 164 T CB 0.959 69.765 68.868 -0.103 0.000 0.975 164 T HN 1.453 nan 8.240 nan 0.000 0.509 165 S N 1.910 117.594 115.700 -0.027 0.000 2.548 165 S HA 0.608 5.078 4.470 0.000 0.000 0.276 165 S C -1.037 173.568 174.600 0.008 0.000 1.129 165 S CA -1.069 57.138 58.200 0.011 0.000 0.931 165 S CB 1.842 65.100 63.200 0.095 0.000 1.068 165 S HN 0.803 nan 8.310 nan 0.000 0.480 179 V N 1.390 121.267 119.914 -0.061 0.000 2.287 179 V HA -0.183 3.937 4.120 0.000 0.000 0.248 179 V C 2.560 178.670 176.094 0.028 0.000 1.053 179 V CA 2.647 64.979 62.300 0.053 0.000 1.027 179 V CB -0.402 31.538 31.823 0.194 0.000 0.646 179 V HN 0.474 nan 8.190 nan 0.000 0.447 180 E N -0.739 119.404 120.200 -0.095 0.000 2.150 180 E HA -0.212 4.138 4.350 0.000 0.000 0.193 180 E C 2.058 178.588 176.600 -0.117 0.000 0.985 180 E CA 1.483 57.804 56.400 -0.132 0.000 0.814 180 E CB -0.197 29.349 29.700 -0.257 0.000 0.752 180 E HN 0.782 nan 8.360 nan 0.000 0.466 181 H N -0.694 118.378 119.070 0.004 0.000 2.470 181 H HA -0.008 4.548 4.556 -0.000 0.000 0.289 181 H C 2.009 177.323 175.328 -0.023 0.000 1.033 181 H CA 0.582 56.622 56.048 -0.014 0.000 1.331 181 H CB 0.417 30.164 29.762 -0.025 0.000 1.414 181 H HN -0.050 nan 8.280 nan 0.000 0.545 182 V N 0.737 120.689 119.914 0.064 0.000 2.788 182 V HA 0.034 4.154 4.120 0.000 0.000 0.251 182 V C 1.390 177.441 176.094 -0.072 0.000 1.068 182 V CA 0.560 62.850 62.300 -0.015 0.000 1.090 182 V CB -0.474 31.295 31.823 -0.090 0.000 0.710 182 V HN 0.389 nan 8.190 nan 0.000 0.467 183 A N 0.419 123.241 122.820 0.004 0.000 2.445 183 A HA 0.072 4.392 4.320 0.000 0.000 0.242 183 A C 1.112 178.697 177.584 0.001 0.000 1.075 183 A CA 0.072 52.184 52.037 0.125 0.000 0.777 183 A CB -0.002 19.134 19.000 0.226 0.000 1.013 183 A HN 0.397 nan 8.150 nan 0.000 0.493 184 D N 1.042 121.401 120.400 -0.068 0.000 2.289 184 D HA 0.123 4.764 4.640 0.000 0.000 0.207 184 D C 0.862 177.056 176.300 -0.178 0.000 0.966 184 D CA 1.619 55.409 54.000 -0.350 0.000 0.868 184 D CB 0.308 40.506 40.800 -1.003 0.000 0.943 184 D HN 0.680 nan 8.370 nan 0.000 0.514 185 G N 0.041 108.831 108.800 -0.016 0.000 2.696 185 G HA2 0.617 4.577 3.960 0.000 0.000 0.295 185 G HA3 0.617 4.577 3.960 0.000 0.000 0.295 185 G C -1.366 173.531 174.900 -0.006 0.000 1.398 185 G CA -0.574 44.540 45.100 0.023 0.000 0.920 185 G HN -0.012 nan 8.290 nan 0.000 0.492 186 I N 0.969 121.508 120.570 -0.051 0.000 2.534 186 I HA 0.420 4.590 4.170 0.000 0.000 0.288 186 I C -0.833 175.225 176.117 -0.099 0.000 1.077 186 I CA -0.603 60.660 61.300 -0.061 0.000 1.051 186 I CB 2.298 40.268 38.000 -0.050 0.000 1.234 186 I HN 0.211 nan 8.210 nan 0.000 0.425 187 I N 5.910 126.412 120.570 -0.112 0.000 2.436 187 I HA 0.479 4.649 4.170 0.000 0.000 0.289 187 I C -0.279 175.752 176.117 -0.144 0.000 1.010 187 I CA -0.622 60.562 61.300 -0.193 0.000 1.098 187 I CB 1.612 39.405 38.000 -0.345 0.000 1.266 187 I HN 0.442 nan 8.210 nan 0.000 0.434 188 R N 5.568 125.947 120.500 -0.201 0.000 2.460 188 R HA 0.653 4.993 4.340 0.000 0.000 0.303 188 R C -1.435 174.735 176.300 -0.218 0.000 0.968 188 R CA -0.598 55.465 56.100 -0.061 0.000 0.889 188 R CB 1.727 32.012 30.300 -0.024 0.000 1.123 188 R HN 0.385 nan 8.270 nan 0.000 0.455 189 F N 1.975 121.896 119.950 -0.049 0.000 2.482 189 F HA 0.535 5.062 4.527 -0.000 0.000 0.331 189 F C 0.564 176.391 175.800 0.044 0.000 1.115 189 F CA -0.987 57.005 58.000 -0.013 0.000 0.955 189 F CB 1.554 40.522 39.000 -0.054 0.000 1.136 189 F HN 0.123 nan 8.300 nan 0.000 0.452 190 R N 2.253 122.900 120.500 0.245 0.000 2.795 190 R HA 0.637 4.977 4.340 0.000 0.000 0.275 190 R C -0.958 175.489 176.300 0.244 0.000 0.981 190 R CA -1.120 55.121 56.100 0.235 0.000 0.917 190 R CB 3.103 33.549 30.300 0.245 0.000 1.202 190 R HN 0.837 nan 8.270 nan 0.000 0.469 191 R N 1.148 121.769 120.500 0.201 0.000 2.744 191 R HA 0.702 5.042 4.340 0.000 0.000 0.279 191 R C -0.754 175.661 176.300 0.192 0.000 0.977 191 R CA -0.874 55.325 56.100 0.166 0.000 0.906 191 R CB 2.356 32.718 30.300 0.104 0.000 1.197 191 R HN 0.506 nan 8.270 nan 0.000 0.463 192 M N 3.770 123.498 119.600 0.213 0.000 2.322 192 M HA 0.424 4.904 4.480 0.000 0.000 0.286 192 M C -1.958 174.473 176.300 0.218 0.000 1.111 192 M CA -0.727 54.713 55.300 0.233 0.000 0.941 192 M CB 2.245 35.052 32.600 0.345 0.000 1.671 192 M HN 0.763 nan 8.290 nan 0.000 0.470 193 I N 4.365 125.029 120.570 0.157 0.000 2.354 193 I HA 0.543 4.713 4.170 0.000 0.000 0.292 193 I C -0.357 175.851 176.117 0.152 0.000 0.989 193 I CA -0.549 60.832 61.300 0.134 0.000 1.188 193 I CB 1.663 39.707 38.000 0.072 0.000 1.342 193 I HN 0.651 nan 8.210 nan 0.000 0.457 194 R N 6.037 126.653 120.500 0.193 0.000 2.510 194 R HA 0.268 4.608 4.340 0.000 0.000 0.287 194 R C -0.884 175.506 176.300 0.150 0.000 1.084 194 R CA -0.529 55.669 56.100 0.164 0.000 0.934 194 R CB 0.974 31.376 30.300 0.169 0.000 1.201 194 R HN 0.728 nan 8.270 nan 0.000 0.431 195 N N 2.734 121.489 118.700 0.092 0.000 2.725 195 N HA -0.204 4.536 4.740 0.000 0.000 0.251 195 N C 0.593 176.137 175.510 0.057 0.000 1.031 195 N CA 1.694 54.786 53.050 0.070 0.000 0.720 195 N CB -1.112 37.420 38.487 0.076 0.000 0.930 195 N HN 1.108 nan 8.380 nan 0.000 0.543 196 G N -1.129 107.698 108.800 0.045 0.000 2.189 196 G HA2 -0.351 3.609 3.960 0.000 0.000 0.267 196 G HA3 -0.351 3.609 3.960 0.000 0.000 0.267 196 G C -0.132 174.766 174.900 -0.004 0.000 0.975 196 G CA 0.891 46.003 45.100 0.021 0.000 0.644 196 G HN 0.611 nan 8.290 nan 0.000 0.537 197 E N -0.413 119.784 120.200 -0.005 0.000 2.191 197 E HA 0.575 4.925 4.350 0.000 0.000 0.278 197 E C -0.335 176.131 176.600 -0.223 0.000 0.972 197 E CA -1.015 55.301 56.400 -0.141 0.000 0.804 197 E CB 1.931 31.518 29.700 -0.188 0.000 1.110 197 E HN 0.156 nan 8.360 nan 0.000 0.394 198 L N 4.454 125.512 121.223 -0.274 0.000 2.276 198 L HA 0.211 4.551 4.340 0.000 0.000 0.286 198 L C -0.998 175.616 176.870 -0.427 0.000 1.061 198 L CA -0.075 54.635 54.840 -0.216 0.000 0.807 198 L CB 0.265 42.261 42.059 -0.105 0.000 1.177 198 L HN 0.521 nan 8.230 nan 0.000 0.429 199 H N 5.419 124.456 119.070 -0.055 0.000 2.538 199 H HA 0.539 5.095 4.556 0.000 0.000 0.353 199 H C -0.678 174.417 175.328 -0.389 0.000 1.109 199 H CA -0.797 55.115 56.048 -0.226 0.000 1.192 199 H CB 1.662 31.313 29.762 -0.186 0.000 1.555 199 H HN 0.542 nan 8.280 nan 0.000 0.518 200 R N 2.077 122.328 120.500 -0.414 0.000 2.637 200 R HA 0.486 4.826 4.340 0.000 0.000 0.291 200 R C -1.241 174.743 176.300 -0.526 0.000 0.963 200 R CA -0.740 55.172 56.100 -0.312 0.000 0.901 200 R CB 1.688 31.947 30.300 -0.068 0.000 1.160 200 R HN 0.475 nan 8.270 nan 0.000 0.457 201 Y N 1.266 121.634 120.300 0.114 0.000 2.524 201 Y HA 0.567 5.118 4.550 0.000 0.000 0.347 201 Y C -0.362 175.545 175.900 0.012 0.000 1.005 201 Y CA -0.953 57.197 58.100 0.084 0.000 1.025 201 Y CB 1.947 40.445 38.460 0.064 0.000 1.275 201 Y HN 0.423 nan 8.280 nan 0.000 0.460 202 I N 2.893 123.558 120.570 0.158 0.000 2.730 202 I HA 0.683 4.853 4.170 0.000 0.000 0.298 202 I C -1.995 174.136 176.117 0.024 0.000 1.089 202 I CA -1.175 60.063 61.300 -0.102 0.000 1.041 202 I CB 2.157 40.023 38.000 -0.223 0.000 1.235 202 I HN 0.620 nan 8.210 nan 0.000 0.423 203 L N 7.653 128.819 121.223 -0.096 0.000 2.505 203 L HA 0.558 4.898 4.340 0.000 0.000 0.266 203 L C -1.566 175.265 176.870 -0.066 0.000 0.954 203 L CA -0.113 54.725 54.840 -0.005 0.000 0.852 203 L CB 1.822 43.880 42.059 -0.001 0.000 1.282 203 L HN 0.446 nan 8.230 nan 0.000 0.403 204 I N 4.269 124.822 120.570 -0.028 0.000 2.347 204 I HA 0.197 4.367 4.170 0.000 0.000 0.294 204 I C 1.011 177.031 176.117 -0.162 0.000 1.090 204 I CA 0.075 61.302 61.300 -0.122 0.000 1.314 204 I CB 1.060 38.961 38.000 -0.166 0.000 1.423 204 I HN 0.777 nan 8.210 nan 0.000 0.503 205 E N 6.032 126.142 120.200 -0.150 0.000 2.190 205 E HA 0.031 4.381 4.350 0.000 0.000 0.191 205 E C 0.376 176.902 176.600 -0.123 0.000 0.978 205 E CA 0.860 57.211 56.400 -0.082 0.000 0.839 205 E CB 0.430 30.099 29.700 -0.051 0.000 0.787 205 E HN 0.521 nan 8.360 nan 0.000 0.473 206 K N -0.447 119.806 120.400 -0.245 0.000 2.542 206 K HA 0.447 4.767 4.320 0.000 0.000 0.259 206 K C -1.909 174.543 176.600 -0.247 0.000 0.932 206 K CA -0.816 55.355 56.287 -0.193 0.000 0.820 206 K CB 1.367 33.839 32.500 -0.047 0.000 1.345 206 K HN 0.042 nan 8.250 nan 0.000 0.432 207 M N 3.742 123.267 119.600 -0.126 0.000 2.356 207 M HA 0.333 4.814 4.480 0.000 0.000 0.215 207 M C -1.458 174.983 176.300 0.236 0.000 0.978 207 M CA -0.114 55.229 55.300 0.072 0.000 0.972 207 M CB 1.255 33.872 32.600 0.029 0.000 2.529 207 M HN 0.626 nan 8.290 nan 0.000 0.447 208 R N 2.489 123.129 120.500 0.233 0.000 2.697 208 R HA 0.116 4.457 4.340 0.000 0.000 0.265 208 R C 0.120 176.654 176.300 0.390 0.000 1.009 208 R CA 0.799 57.047 56.100 0.246 0.000 1.099 208 R CB 0.170 30.497 30.300 0.044 0.000 0.965 208 R HN 0.755 nan 8.270 nan 0.000 0.428 209 Q N -0.986 118.969 119.800 0.258 0.000 2.480 209 Q HA -0.213 4.127 4.340 0.000 0.000 0.265 209 Q C -1.035 175.058 176.000 0.155 0.000 1.072 209 Q CA 1.286 57.210 55.803 0.202 0.000 1.018 209 Q CB -1.066 27.818 28.738 0.244 0.000 1.433 209 Q HN 0.649 nan 8.270 nan 0.000 0.513 210 T N -0.240 114.417 114.554 0.173 0.000 2.991 210 T HA 0.129 4.479 4.350 0.000 0.000 0.303 210 T C -0.931 173.851 174.700 0.136 0.000 1.015 210 T CA -0.782 61.407 62.100 0.148 0.000 1.007 210 T CB 1.482 70.460 68.868 0.182 0.000 1.034 210 T HN 0.048 nan 8.240 nan 0.000 0.446 211 D N 3.272 123.710 120.400 0.064 0.000 2.551 211 D HA 0.084 4.724 4.640 0.000 0.000 0.223 211 D C 0.311 176.606 176.300 -0.007 0.000 1.144 211 D CA -0.217 53.779 54.000 -0.006 0.000 1.025 211 D CB -0.290 40.505 40.800 -0.009 0.000 1.085 211 D HN 0.689 nan 8.370 nan 0.000 0.506 212 H N -0.373 118.708 119.070 0.018 0.000 2.551 212 H HA 0.345 4.901 4.556 -0.000 0.000 0.358 212 H C 0.099 175.434 175.328 0.012 0.000 1.151 212 H CA -0.948 55.100 56.048 -0.001 0.000 1.374 212 H CB 0.659 30.421 29.762 0.001 0.000 1.473 212 H HN -0.048 nan 8.280 nan 0.000 0.574 213 D N 0.801 121.282 120.400 0.134 0.000 2.443 213 D HA -0.014 4.626 4.640 0.000 0.000 0.239 213 D C 0.067 176.515 176.300 0.247 0.000 1.136 213 D CA 0.045 54.156 54.000 0.185 0.000 0.879 213 D CB 0.751 41.719 40.800 0.280 0.000 1.195 213 D HN 0.734 nan 8.370 nan 0.000 0.443 214 K N 1.370 121.835 120.400 0.108 0.000 2.358 214 K HA 0.070 4.390 4.320 0.000 0.000 0.200 214 K C -0.060 176.515 176.600 -0.043 0.000 1.030 214 K CA -0.301 56.002 56.287 0.025 0.000 1.097 214 K CB 0.301 32.726 32.500 -0.125 0.000 0.862 214 K HN 0.475 nan 8.250 nan 0.000 0.534 215 H N -0.083 119.042 119.070 0.092 0.000 2.629 215 H HA 0.095 4.651 4.556 0.000 0.000 0.357 215 H C -0.191 175.163 175.328 0.043 0.000 1.121 215 H CA -0.369 55.670 56.048 -0.016 0.000 1.406 215 H CB 0.803 30.449 29.762 -0.194 0.000 1.456 215 H HN -0.232 nan 8.280 nan 0.000 0.579 216 V N 2.893 122.851 119.914 0.073 0.000 2.555 216 V HA -0.033 4.088 4.120 0.000 0.000 0.286 216 V C -0.413 175.706 176.094 0.042 0.000 1.044 216 V CA -0.031 62.321 62.300 0.087 0.000 1.026 216 V CB 0.028 31.840 31.823 -0.018 0.000 0.981 216 V HN 0.626 nan 8.190 nan 0.000 0.480 217 W N 2.579 123.946 121.300 0.112 0.000 2.573 217 W HA 0.509 5.169 4.660 0.000 0.000 0.326 217 W C 0.251 176.887 176.519 0.195 0.000 1.049 217 W CA -0.640 56.780 57.345 0.125 0.000 1.220 217 W CB 1.107 30.616 29.460 0.082 0.000 1.373 217 W HN 0.558 nan 8.180 nan 0.000 0.507 218 E N 4.122 124.551 120.200 0.382 0.000 2.338 218 E HA 0.418 4.768 4.350 0.000 0.000 0.272 218 E C -0.437 176.287 176.600 0.206 0.000 1.029 218 E CA -0.276 56.268 56.400 0.241 0.000 0.872 218 E CB 0.558 30.356 29.700 0.163 0.000 1.015 218 E HN 0.471 nan 8.360 nan 0.000 0.417 219 I N 0.165 120.791 120.570 0.092 0.000 2.892 219 I HA 0.664 4.834 4.170 0.000 0.000 0.306 219 I C -0.890 175.256 176.117 0.048 0.000 1.078 219 I CA -1.099 60.263 61.300 0.102 0.000 1.032 219 I CB 2.212 40.285 38.000 0.121 0.000 1.229 219 I HN 0.336 nan 8.210 nan 0.000 0.435 220 D N 3.022 123.461 120.400 0.065 0.000 2.575 220 D HA 0.580 5.220 4.640 0.000 0.000 0.236 220 D C -1.157 175.178 176.300 0.058 0.000 1.075 220 D CA -0.421 53.607 54.000 0.047 0.000 0.860 220 D CB 2.552 43.380 40.800 0.048 0.000 1.475 220 D HN 0.577 nan 8.370 nan 0.000 0.474 221 I N 2.634 123.237 120.570 0.055 0.000 2.328 221 I HA 0.299 4.469 4.170 0.000 0.000 0.287 221 I C -0.510 175.667 176.117 0.100 0.000 1.012 221 I CA -0.871 60.463 61.300 0.057 0.000 1.195 221 I CB 1.477 39.521 38.000 0.074 0.000 1.350 221 I HN 0.004 nan 8.210 nan 0.000 0.464 222 V N 5.542 125.520 119.914 0.107 0.000 2.459 222 V HA 0.295 4.415 4.120 0.000 0.000 0.295 222 V C 0.289 176.525 176.094 0.236 0.000 1.029 222 V CA -0.985 61.393 62.300 0.130 0.000 0.874 222 V CB 1.609 33.481 31.823 0.081 0.000 0.985 222 V HN 0.605 nan 8.190 nan 0.000 0.438 223 N N 2.951 121.747 118.700 0.160 0.000 2.357 223 N HA 0.198 4.939 4.740 0.000 0.000 0.257 223 N C 1.305 176.835 175.510 0.033 0.000 1.250 223 N CA 1.594 54.679 53.050 0.059 0.000 0.862 223 N CB 0.937 39.391 38.487 -0.055 0.000 1.066 223 N HN 1.172 nan 8.380 nan 0.000 0.468 224 G N 0.979 109.756 108.800 -0.039 0.000 2.179 224 G HA2 -0.344 3.616 3.960 0.000 0.000 0.260 224 G HA3 -0.344 3.616 3.960 0.000 0.000 0.260 224 G C 1.039 175.908 174.900 -0.052 0.000 0.977 224 G CA 1.126 46.167 45.100 -0.098 0.000 0.641 224 G HN 0.623 nan 8.290 nan 0.000 0.533 225 K N -0.856 119.588 120.400 0.073 0.000 2.485 225 K HA 0.547 4.867 4.320 0.000 0.000 0.200 225 K C 1.568 178.136 176.600 -0.054 0.000 1.344 225 K CA 1.974 58.273 56.287 0.019 0.000 0.948 225 K CB 0.274 32.810 32.500 0.060 0.000 1.454 225 K HN 1.827 nan 8.250 nan 0.000 0.502 226 G N 0.550 109.255 108.800 -0.159 0.000 2.445 226 G HA2 -0.166 3.795 3.960 0.000 0.000 0.212 226 G HA3 -0.166 3.795 3.960 0.000 0.000 0.212 226 G C -0.875 173.994 174.900 -0.052 0.000 1.217 226 G CA -0.362 44.420 45.100 -0.531 0.000 1.002 226 G HN 0.136 nan 8.290 nan 0.000 0.574 227 I N 1.060 121.766 120.570 0.226 0.000 2.533 227 I HA 0.390 4.560 4.170 0.000 0.000 0.284 227 I C 0.332 176.487 176.117 0.062 0.000 1.109 227 I CA -0.152 61.213 61.300 0.108 0.000 1.412 227 I CB 0.976 39.047 38.000 0.118 0.000 1.396 227 I HN 0.345 nan 8.210 nan 0.000 0.543 228 V N 7.822 127.779 119.914 0.072 0.000 2.540 228 V HA 0.296 4.416 4.120 0.000 0.000 0.302 228 V C -0.118 176.034 176.094 0.096 0.000 1.035 228 V CA -0.769 61.575 62.300 0.073 0.000 0.873 228 V CB 1.870 33.736 31.823 0.073 0.000 0.992 228 V HN 0.368 nan 8.190 nan 0.000 0.428 229 L N 6.043 127.324 121.223 0.097 0.000 2.360 229 L HA 0.372 4.712 4.340 0.000 0.000 0.276 229 L C 1.325 178.314 176.870 0.198 0.000 1.121 229 L CA 0.489 55.421 54.840 0.154 0.000 0.845 229 L CB 0.748 42.834 42.059 0.044 0.000 1.143 229 L HN 0.532 nan 8.230 nan 0.000 0.452 230 K N 2.026 122.572 120.400 0.243 0.000 2.335 230 K HA 0.489 4.809 4.320 0.000 0.000 0.195 230 K C 0.625 177.351 176.600 0.210 0.000 1.058 230 K CA 0.517 56.916 56.287 0.187 0.000 0.988 230 K CB 0.769 33.350 32.500 0.134 0.000 0.880 230 K HN 0.748 nan 8.250 nan 0.000 0.513 231 G N 0.724 109.705 108.800 0.302 0.000 2.340 231 G HA2 0.172 4.132 3.960 0.000 0.000 0.300 231 G HA3 0.172 4.132 3.960 0.000 0.000 0.300 231 G C -1.807 172.956 174.900 -0.228 0.000 1.488 231 G CA -0.993 44.172 45.100 0.108 0.000 0.878 231 G HN 0.014 nan 8.290 nan 0.000 0.618 232 R N 0.177 120.225 120.500 -0.754 0.000 2.312 232 R HA 0.606 4.946 4.340 0.000 0.000 0.311 232 R C -0.478 175.479 176.300 -0.571 0.000 1.004 232 R CA -0.744 54.610 56.100 -1.242 0.000 0.902 232 R CB 0.663 29.988 30.300 -1.625 0.000 1.073 232 R HN 0.319 nan 8.270 nan 0.000 0.457 233 L N 3.578 124.560 121.223 -0.402 0.000 2.349 233 L HA 0.230 4.570 4.340 0.000 0.000 0.275 233 L C 0.250 177.043 176.870 -0.127 0.000 1.115 233 L CA 0.471 55.193 54.840 -0.197 0.000 0.820 233 L CB 1.077 43.057 42.059 -0.133 0.000 1.135 233 L HN 0.518 nan 8.230 nan 0.000 0.445 234 E N 2.747 122.894 120.200 -0.089 0.000 2.204 234 E HA 0.329 4.679 4.350 0.000 0.000 0.276 234 E C -0.064 176.520 176.600 -0.026 0.000 0.974 234 E CA -0.551 55.838 56.400 -0.020 0.000 0.815 234 E CB 1.407 31.080 29.700 -0.045 0.000 1.119 234 E HN 0.564 nan 8.360 nan 0.000 0.393 235 E N 0.000 120.193 120.200 -0.012 0.000 2.725 235 E HA 0.000 4.350 4.350 0.000 0.000 0.291 235 E CA 0.000 56.377 56.400 -0.038 0.000 0.976 235 E CB 0.000 29.679 29.700 -0.035 0.000 0.812 235 E HN 0.000 nan 8.360 nan 0.000 0.440