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 3i1r_1_L DATA FIRST_RESID 2 DATA SEQUENCE RLNTLSPAEG SKKAGKRLGR GIGSGLGKTG GRGHKGQKSR SGGGVRRGFE DATA SEQUENCE GGQMPLYRRL PKFGFTSRKA AITAEIRLSD LAKVEGGVVD LNTLKAANII DATA SEQUENCE GIQIEFAKVI LAGEVTTPVT VRGLRVTKGA RAAIEAAGGK IEE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.300 176.300 -0.001 0.000 0.893 2 R CA 0.000 56.100 56.100 -0.001 0.000 0.921 2 R CB 0.000 30.300 30.300 -0.001 0.000 0.687 3 L N 2.476 123.698 121.223 -0.001 0.000 2.622 3 L HA 0.008 4.348 4.340 0.000 0.000 0.233 3 L C 0.139 177.008 176.870 -0.001 0.000 1.156 3 L CA 1.662 56.502 54.840 -0.001 0.000 0.866 3 L CB -0.322 41.737 42.059 -0.001 0.000 0.980 3 L HN 0.388 nan 8.230 nan 0.000 0.448 4 N N -3.423 115.277 118.700 -0.001 0.000 2.307 4 N HA -0.019 4.721 4.740 0.000 0.000 0.248 4 N C 0.724 176.234 175.510 -0.001 0.000 1.322 4 N CA 0.427 53.477 53.050 -0.001 0.000 0.861 4 N CB 0.452 38.938 38.487 -0.001 0.000 1.303 4 N HN -0.019 nan 8.380 nan 0.000 0.498 5 T N -2.410 112.144 114.554 -0.001 0.000 3.016 5 T HA 0.252 4.602 4.350 0.000 0.000 0.271 5 T C 0.052 174.751 174.700 -0.001 0.000 0.968 5 T CA -0.345 61.754 62.100 -0.001 0.000 0.891 5 T CB -0.168 68.699 68.868 -0.001 0.000 1.149 5 T HN 0.085 nan 8.240 nan 0.000 0.524 6 L N 2.737 123.959 121.223 -0.001 0.000 2.312 6 L HA 0.856 5.196 4.340 0.000 0.000 0.281 6 L C 0.094 176.963 176.870 -0.001 0.000 1.070 6 L CA -0.942 53.897 54.840 -0.001 0.000 0.805 6 L CB 0.967 43.026 42.059 -0.001 0.000 1.174 6 L HN 0.259 nan 8.230 nan 0.000 0.434 7 S N 1.258 116.958 115.700 -0.001 0.000 2.599 7 S HA 0.915 5.385 4.470 0.000 0.000 0.294 7 S C -2.181 172.419 174.600 -0.001 0.000 1.094 7 S CA -0.966 57.234 58.200 -0.001 0.000 0.931 7 S CB 1.358 64.558 63.200 -0.001 0.000 1.093 7 S HN 0.752 nan 8.310 nan 0.000 0.488 8 P HA 0.467 nan 4.420 nan 0.000 0.276 8 P C -0.246 177.053 177.300 -0.001 0.000 1.261 8 P CA -0.493 62.607 63.100 -0.001 0.000 0.800 8 P CB 0.224 31.923 31.700 -0.001 0.000 1.066 9 A N 0.805 123.625 122.820 -0.001 0.000 2.531 9 A HA 0.055 4.375 4.320 0.000 0.000 0.236 9 A C 0.615 178.199 177.584 -0.001 0.000 1.062 9 A CA -0.042 51.994 52.037 -0.001 0.000 0.760 9 A CB -0.484 18.515 19.000 -0.001 0.000 0.995 9 A HN 0.620 nan 8.150 nan 0.000 0.501 10 E N 1.266 121.466 120.200 -0.001 0.000 2.465 10 E HA 0.356 4.706 4.350 0.000 0.000 0.260 10 E C 1.309 177.908 176.600 -0.001 0.000 0.980 10 E CA 1.487 57.887 56.400 -0.001 0.000 0.927 10 E CB -0.059 29.641 29.700 -0.001 0.000 0.934 10 E HN 1.682 nan 8.360 nan 0.000 0.459 11 G N 3.171 111.970 108.800 -0.001 0.000 2.253 11 G HA2 -0.389 3.571 3.960 0.000 0.000 0.251 11 G HA3 -0.389 3.571 3.960 0.000 0.000 0.251 11 G C 1.260 176.159 174.900 -0.001 0.000 0.998 11 G CA 1.011 46.110 45.100 -0.001 0.000 0.621 11 G HN 0.693 nan 8.290 nan 0.000 0.524 12 S N 0.574 116.274 115.700 -0.001 0.000 2.404 12 S HA -0.033 4.437 4.470 0.000 0.000 0.216 12 S C 1.316 175.916 174.600 -0.001 0.000 1.039 12 S CA 1.736 59.935 58.200 -0.001 0.000 1.062 12 S CB -0.214 62.985 63.200 -0.001 0.000 1.046 12 S HN 0.444 nan 8.310 nan 0.000 0.415 13 K N 3.008 123.407 120.400 -0.001 0.000 2.155 13 K HA 0.109 4.429 4.320 0.000 0.000 0.240 13 K C -0.007 176.592 176.600 -0.002 0.000 1.193 13 K CA -0.074 56.212 56.287 -0.002 0.000 1.104 13 K CB 0.085 32.584 32.500 -0.002 0.000 1.558 13 K HN 0.448 nan 8.250 nan 0.000 0.313 14 K N 0.758 121.157 120.400 -0.002 0.000 2.230 14 K HA 0.145 4.465 4.320 0.000 0.000 0.253 14 K C 0.946 177.545 176.600 -0.002 0.000 1.008 14 K CA 0.144 56.430 56.287 -0.002 0.000 0.910 14 K CB 0.660 33.159 32.500 -0.002 0.000 0.994 14 K HN 0.266 nan 8.250 nan 0.000 0.495 15 A N 1.993 124.812 122.820 -0.002 0.000 3.202 15 A HA 0.189 4.509 4.320 0.000 0.000 0.178 15 A C 0.868 178.451 177.584 -0.002 0.000 0.773 15 A CA 1.225 53.260 52.037 -0.002 0.000 1.176 15 A CB -1.487 17.512 19.000 -0.002 0.000 0.777 15 A HN 1.244 nan 8.150 nan 0.000 0.527 16 G N -1.592 107.206 108.800 -0.003 0.000 2.163 16 G HA2 0.334 4.294 3.960 0.000 0.000 0.191 16 G HA3 0.334 4.294 3.960 0.000 0.000 0.191 16 G C -0.813 174.085 174.900 -0.004 0.000 1.517 16 G CA -0.276 44.822 45.100 -0.003 0.000 1.024 16 G HN 0.602 nan 8.290 nan 0.000 0.664 17 K N 1.454 121.851 120.400 -0.004 0.000 2.489 17 K HA 0.163 4.483 4.320 0.000 0.000 0.278 17 K C 1.366 177.963 176.600 -0.005 0.000 1.000 17 K CA 0.236 56.520 56.287 -0.005 0.000 1.012 17 K CB 1.186 33.682 32.500 -0.006 0.000 0.903 17 K HN 0.550 nan 8.250 nan 0.000 0.485 18 R N 1.954 122.450 120.500 -0.006 0.000 2.087 18 R HA 0.206 4.546 4.340 0.000 0.000 0.213 18 R C 0.032 176.327 176.300 -0.007 0.000 1.137 18 R CA -0.019 56.077 56.100 -0.006 0.000 1.022 18 R CB -0.046 30.251 30.300 -0.005 0.000 0.920 18 R HN 0.668 nan 8.270 nan 0.000 0.451 19 L N -0.430 120.788 121.223 -0.008 0.000 0.610 19 L HA -0.184 4.156 4.340 0.000 0.000 0.357 19 L C -0.255 176.608 176.870 -0.011 0.000 1.004 19 L CA 0.352 55.185 54.840 -0.011 0.000 1.222 19 L CB -0.182 41.870 42.059 -0.012 0.000 0.146 19 L HN 0.592 nan 8.230 nan 0.000 0.122 20 G N 3.075 111.867 108.800 -0.014 0.000 2.326 20 G HA2 -0.196 3.764 3.960 0.000 0.000 0.286 20 G HA3 -0.196 3.764 3.960 0.000 0.000 0.286 20 G C 0.011 174.905 174.900 -0.009 0.000 1.096 20 G CA 0.457 45.549 45.100 -0.013 0.000 1.003 20 G HN 1.130 nan 8.290 nan 0.000 0.503 21 R N -0.333 120.162 120.500 -0.008 0.000 2.569 21 R HA 0.532 4.872 4.340 0.000 0.000 0.429 21 R C 0.768 177.065 176.300 -0.004 0.000 0.994 21 R CA 0.497 56.594 56.100 -0.006 0.000 1.089 21 R CB 0.101 30.398 30.300 -0.005 0.000 1.420 21 R HN 2.134 nan 8.270 nan 0.000 0.615 22 G N 0.458 109.256 108.800 -0.004 0.000 2.675 22 G HA2 -0.180 3.780 3.960 0.000 0.000 0.686 22 G HA3 -0.180 3.780 3.960 0.000 0.000 0.686 22 G C 0.875 175.773 174.900 -0.003 0.000 1.215 22 G CA -0.423 44.675 45.100 -0.003 0.000 0.777 22 G HN 0.091 nan 8.290 nan 0.000 0.638 23 I N 1.562 122.131 120.570 -0.001 0.000 2.091 23 I HA -0.199 3.971 4.170 0.000 0.000 0.239 23 I C 3.100 179.216 176.117 -0.001 0.000 1.061 23 I CA 2.335 63.635 61.300 -0.001 0.000 1.317 23 I CB -0.687 37.314 38.000 0.002 0.000 1.031 23 I HN 0.812 nan 8.210 nan 0.000 0.401 24 G N 0.788 109.588 108.800 -0.001 0.000 2.475 24 G HA2 -0.336 3.624 3.960 0.000 0.000 0.220 24 G HA3 -0.336 3.624 3.960 0.000 0.000 0.220 24 G C 1.763 176.662 174.900 -0.002 0.000 1.125 24 G CA 1.300 46.400 45.100 -0.001 0.000 0.755 24 G HN 0.551 nan 8.290 nan 0.000 0.565 25 S N -0.170 115.529 115.700 -0.003 0.000 2.392 25 S HA 0.153 4.623 4.470 0.000 0.000 0.232 25 S C 2.032 176.629 174.600 -0.005 0.000 1.041 25 S CA 1.728 59.925 58.200 -0.004 0.000 1.026 25 S CB -0.390 62.807 63.200 -0.005 0.000 0.845 25 S HN 1.720 nan 8.310 nan 0.000 0.465 26 G N 0.946 109.743 108.800 -0.005 0.000 3.178 26 G HA2 -0.146 3.814 3.960 0.000 0.000 0.200 26 G HA3 -0.146 3.814 3.960 0.000 0.000 0.200 26 G C -0.472 174.422 174.900 -0.010 0.000 1.831 26 G CA -0.359 44.737 45.100 -0.006 0.000 1.470 26 G HN 0.989 nan 8.290 nan 0.000 0.591 27 L N 1.784 123.000 121.223 -0.012 0.000 2.270 27 L HA 0.834 5.174 4.340 0.000 0.000 0.286 27 L C 0.549 177.409 176.870 -0.017 0.000 1.059 27 L CA -0.670 54.160 54.840 -0.017 0.000 0.839 27 L CB 0.554 42.603 42.059 -0.017 0.000 1.221 27 L HN 1.039 nan 8.230 nan 0.000 0.431 28 G N 1.701 110.489 108.800 -0.020 0.000 2.706 28 G HA2 0.572 4.532 3.960 0.000 0.000 0.297 28 G HA3 0.572 4.532 3.960 0.000 0.000 0.297 28 G C -1.131 173.754 174.900 -0.025 0.000 1.403 28 G CA -0.871 44.219 45.100 -0.018 0.000 0.954 28 G HN 0.759 nan 8.290 nan 0.000 0.500 29 K N 0.433 120.819 120.400 -0.024 0.000 6.951 29 K HA -0.279 4.041 4.320 0.000 0.000 0.575 29 K C 1.171 177.736 176.600 -0.058 0.000 2.580 29 K CA 1.740 58.009 56.287 -0.030 0.000 2.030 29 K CB -0.595 31.891 32.500 -0.023 0.000 2.303 29 K HN 2.453 nan 8.250 nan 0.000 0.183 30 T N 0.376 114.888 114.554 -0.071 0.000 10.032 30 T HA -0.325 4.025 4.350 0.000 0.000 0.416 30 T C 1.628 176.284 174.700 -0.075 0.000 1.463 30 T CA 3.046 65.084 62.100 -0.104 0.000 2.454 30 T CB -2.238 66.499 68.868 -0.219 0.000 2.943 30 T HN 2.457 nan 8.240 nan 0.000 1.158 31 G N 1.839 110.605 108.800 -0.057 0.000 2.421 31 G HA2 0.247 4.207 3.960 0.000 0.000 0.300 31 G HA3 0.247 4.207 3.960 0.000 0.000 0.300 31 G C 1.676 176.550 174.900 -0.042 0.000 0.974 31 G CA 0.772 45.848 45.100 -0.041 0.000 1.062 31 G HN 2.518 nan 8.290 nan 0.000 0.514 32 G N -0.501 108.266 108.800 -0.054 0.000 2.221 32 G HA2 -0.224 3.736 3.960 0.000 0.000 0.265 32 G HA3 -0.224 3.736 3.960 0.000 0.000 0.265 32 G C 0.858 175.734 174.900 -0.039 0.000 1.041 32 G CA 0.955 46.029 45.100 -0.043 0.000 0.807 32 G HN 1.700 nan 8.290 nan 0.000 0.502 33 R N -0.380 120.089 120.500 -0.053 0.000 2.543 33 R HA 0.521 4.861 4.340 0.000 0.000 0.323 33 R C 1.323 177.594 176.300 -0.049 0.000 1.002 33 R CA 0.408 56.485 56.100 -0.039 0.000 1.106 33 R CB 0.268 30.550 30.300 -0.030 0.000 1.280 33 R HN 1.644 nan 8.270 nan 0.000 0.549 34 G N 1.566 110.314 108.800 -0.088 0.000 2.562 34 G HA2 -0.321 3.639 3.960 0.000 0.000 0.250 34 G HA3 -0.321 3.639 3.960 0.000 0.000 0.250 34 G C -1.155 173.648 174.900 -0.162 0.000 1.269 34 G CA -0.196 44.846 45.100 -0.098 0.000 0.919 34 G HN 0.562 nan 8.290 nan 0.000 0.574 35 H N 1.126 120.200 119.070 0.006 0.000 2.466 35 H HA 0.578 5.134 4.556 0.000 0.000 0.338 35 H C 0.745 176.077 175.328 0.006 0.000 1.091 35 H CA -0.119 55.932 56.048 0.005 0.000 1.207 35 H CB 1.236 31.001 29.762 0.005 0.000 1.466 35 H HN 0.844 nan 8.280 nan 0.000 0.493 36 K N 1.208 121.699 120.400 0.152 0.000 2.168 36 K HA -0.216 4.104 4.320 0.000 0.000 0.446 36 K C 0.207 176.840 176.600 0.056 0.000 1.612 36 K CA 1.138 57.476 56.287 0.084 0.000 0.959 36 K CB -0.566 31.977 32.500 0.071 0.000 1.350 36 K HN 1.100 nan 8.250 nan 0.000 0.820 37 G N 0.106 108.930 108.800 0.040 0.000 2.721 37 G HA2 -0.250 3.710 3.960 0.000 0.000 0.686 37 G HA3 -0.250 3.710 3.960 0.000 0.000 0.686 37 G C 0.301 175.214 174.900 0.023 0.000 1.236 37 G CA 0.686 45.805 45.100 0.032 0.000 0.786 37 G HN 0.781 nan 8.290 nan 0.000 0.616 38 Q N 0.157 119.968 119.800 0.018 0.000 2.268 38 Q HA -0.175 4.165 4.340 0.000 0.000 0.210 38 Q C 2.173 178.178 176.000 0.008 0.000 0.988 38 Q CA 2.006 57.815 55.803 0.009 0.000 0.883 38 Q CB -0.145 28.596 28.738 0.006 0.000 0.911 38 Q HN 0.669 nan 8.270 nan 0.000 0.430 39 K N 0.429 120.838 120.400 0.015 0.000 2.366 39 K HA -0.018 4.302 4.320 0.000 0.000 0.198 39 K C 1.552 178.155 176.600 0.006 0.000 1.044 39 K CA 0.617 56.912 56.287 0.012 0.000 0.973 39 K CB 0.196 32.708 32.500 0.019 0.000 0.767 39 K HN 0.316 nan 8.250 nan 0.000 0.475 40 S N 0.415 116.119 115.700 0.007 0.000 2.401 40 S HA 0.154 4.624 4.470 0.000 0.000 0.249 40 S C -0.132 174.468 174.600 0.000 0.000 1.237 40 S CA -0.583 57.618 58.200 0.000 0.000 1.000 40 S CB 0.377 63.578 63.200 0.003 0.000 1.013 40 S HN 0.198 nan 8.310 nan 0.000 0.494 41 R N -0.405 120.095 120.500 0.000 0.000 1.331 41 R HA -0.103 4.237 4.340 0.000 0.000 0.415 41 R C -0.551 175.747 176.300 -0.005 0.000 1.317 41 R CA 0.628 56.728 56.100 -0.001 0.000 1.070 41 R CB -1.954 28.346 30.300 -0.000 0.000 3.226 41 R HN 0.884 nan 8.270 nan 0.000 0.497 42 S N 1.431 117.128 115.700 -0.005 0.000 2.589 42 S HA 0.321 4.791 4.470 0.000 0.000 0.306 42 S C 1.226 175.821 174.600 -0.008 0.000 1.221 42 S CA 1.319 59.515 58.200 -0.006 0.000 1.159 42 S CB -0.049 63.148 63.200 -0.006 0.000 0.990 42 S HN 1.369 nan 8.310 nan 0.000 0.514 43 G N 3.552 112.346 108.800 -0.009 0.000 2.325 43 G HA2 -0.049 3.912 3.960 0.000 0.000 0.248 43 G HA3 -0.049 3.912 3.960 0.000 0.000 0.248 43 G C 0.118 175.009 174.900 -0.015 0.000 1.108 43 G CA -0.321 44.772 45.100 -0.012 0.000 0.881 43 G HN 1.190 nan 8.290 nan 0.000 0.494 44 G N -1.004 107.788 108.800 -0.013 0.000 2.452 44 G HA2 1.102 5.062 3.960 0.000 0.000 0.324 44 G HA3 1.102 5.062 3.960 0.000 0.000 0.324 44 G C 0.277 175.168 174.900 -0.015 0.000 1.214 44 G CA 0.282 45.373 45.100 -0.015 0.000 0.947 44 G HN 1.825 nan 8.290 nan 0.000 0.478 45 G N -1.314 107.472 108.800 -0.024 0.000 2.343 45 G HA2 0.572 4.532 3.960 0.000 0.000 0.289 45 G HA3 0.572 4.532 3.960 0.000 0.000 0.289 45 G C -1.324 173.549 174.900 -0.046 0.000 1.295 45 G CA 0.232 45.321 45.100 -0.018 0.000 0.869 45 G HN 1.802 nan 8.290 nan 0.000 0.522 46 V N -1.685 118.214 119.914 -0.024 0.000 2.709 46 V HA 0.848 4.968 4.120 0.000 0.000 0.308 46 V C 0.381 176.474 176.094 -0.000 0.000 1.062 46 V CA -0.832 61.428 62.300 -0.066 0.000 0.901 46 V CB 1.331 33.171 31.823 0.029 0.000 1.003 46 V HN 1.446 nan 8.190 nan 0.000 0.425 47 R N 2.376 122.854 120.500 -0.036 0.000 2.862 47 R HA 0.231 4.571 4.340 0.000 0.000 0.267 47 R C -0.146 176.214 176.300 0.101 0.000 0.995 47 R CA -0.251 55.866 56.100 0.028 0.000 1.140 47 R CB 0.089 30.409 30.300 0.033 0.000 1.031 47 R HN 0.737 nan 8.270 nan 0.000 0.459 48 R N 0.691 121.227 120.500 0.059 0.000 2.570 48 R HA 0.249 4.590 4.340 0.000 0.000 0.277 48 R C 1.246 177.599 176.300 0.087 0.000 1.039 48 R CA 0.992 57.122 56.100 0.050 0.000 1.065 48 R CB 0.355 30.647 30.300 -0.014 0.000 0.964 48 R HN 0.951 nan 8.270 nan 0.000 0.428 49 G N 1.983 110.858 108.800 0.125 0.000 2.299 49 G HA2 -0.332 3.628 3.960 0.000 0.000 0.237 49 G HA3 -0.332 3.628 3.960 0.000 0.000 0.237 49 G C 0.081 175.175 174.900 0.323 0.000 1.027 49 G CA -0.093 45.149 45.100 0.237 0.000 0.619 49 G HN 0.563 nan 8.290 nan 0.000 0.513 50 F N 3.242 123.285 119.950 0.156 0.000 2.578 50 F HA 0.427 4.954 4.527 0.000 0.000 0.376 50 F C 1.224 177.069 175.800 0.075 0.000 1.085 50 F CA 1.011 59.076 58.000 0.108 0.000 1.260 50 F CB 0.574 39.618 39.000 0.073 0.000 1.095 50 F HN 0.329 nan 8.300 nan 0.000 0.573 51 E N 4.756 124.588 120.200 -0.615 0.000 3.858 51 E HA 0.469 4.819 4.350 0.000 0.000 0.208 51 E C 0.482 176.772 176.600 -0.516 0.000 1.041 51 E CA -0.194 55.982 56.400 -0.373 0.000 1.368 51 E CB 0.149 29.742 29.700 -0.179 0.000 1.176 51 E HN 0.971 nan 8.360 nan 0.000 0.448 52 G N 0.614 108.896 108.800 -0.863 0.000 2.615 52 G HA2 -0.291 3.669 3.960 0.000 0.000 0.218 52 G HA3 -0.291 3.669 3.960 0.000 0.000 0.218 52 G C 0.641 175.090 174.900 -0.752 0.000 1.339 52 G CA -0.396 44.431 45.100 -0.455 0.000 0.884 52 G HN 0.458 nan 8.290 nan 0.000 0.559 53 G N -0.424 108.233 108.800 -0.238 0.000 2.683 53 G HA2 0.330 4.290 3.960 0.000 0.000 0.213 53 G HA3 0.330 4.290 3.960 0.000 0.000 0.213 53 G C 0.839 175.641 174.900 -0.163 0.000 1.142 53 G CA 1.283 46.303 45.100 -0.134 0.000 0.793 53 G HN 0.916 nan 8.290 nan 0.000 0.534 54 Q N -0.102 119.589 119.800 -0.182 0.000 2.379 54 Q HA 0.055 4.395 4.340 0.000 0.000 0.320 54 Q C 0.168 176.065 176.000 -0.171 0.000 1.153 54 Q CA -0.105 55.610 55.803 -0.147 0.000 0.993 54 Q CB 0.268 28.923 28.738 -0.138 0.000 1.265 54 Q HN 0.226 nan 8.270 nan 0.000 0.423 55 M N 5.331 124.853 119.600 -0.129 0.000 2.188 55 M HA 0.274 4.754 4.480 0.000 0.000 0.354 55 M C -2.277 173.923 176.300 -0.166 0.000 1.342 55 M CA -1.554 53.660 55.300 -0.144 0.000 1.117 55 M CB 1.102 33.636 32.600 -0.109 0.000 1.670 55 M HN 0.356 nan 8.290 nan 0.000 0.466 56 P HA -0.009 nan 4.420 nan 0.000 0.271 56 P C 0.428 177.616 177.300 -0.187 0.000 1.218 56 P CA -0.343 62.618 63.100 -0.231 0.000 0.780 56 P CB 0.554 31.975 31.700 -0.465 0.000 0.901 57 L N 4.396 125.607 121.223 -0.020 0.000 2.021 57 L HA -0.197 4.143 4.340 0.000 0.000 0.215 57 L C 1.646 178.549 176.870 0.055 0.000 1.074 57 L CA 1.887 56.748 54.840 0.034 0.000 0.760 57 L CB -1.769 40.346 42.059 0.093 0.000 0.889 57 L HN 0.491 nan 8.230 nan 0.000 0.433 58 Y N -1.798 118.513 120.300 0.018 0.000 2.497 58 Y HA 0.218 4.768 4.550 0.000 0.000 0.345 58 Y C 1.455 177.371 175.900 0.026 0.000 1.204 58 Y CA -0.125 57.992 58.100 0.028 0.000 1.265 58 Y CB -0.466 38.011 38.460 0.029 0.000 1.121 58 Y HN 0.105 nan 8.280 nan 0.000 0.493 59 R N -0.141 120.207 120.500 -0.254 0.000 2.773 59 R HA 0.155 4.495 4.340 0.000 0.000 0.196 59 R C 1.651 177.886 176.300 -0.108 0.000 0.938 59 R CA 0.273 56.241 56.100 -0.221 0.000 1.265 59 R CB 0.037 30.124 30.300 -0.355 0.000 1.668 59 R HN 0.370 nan 8.270 nan 0.000 0.583 60 R N 0.542 120.986 120.500 -0.094 0.000 2.148 60 R HA 0.074 4.414 4.340 0.000 0.000 0.227 60 R C 0.233 176.524 176.300 -0.015 0.000 1.103 60 R CA 0.696 56.767 56.100 -0.050 0.000 0.983 60 R CB -0.114 30.159 30.300 -0.045 0.000 0.874 60 R HN -0.140 nan 8.270 nan 0.000 0.451 61 L N 2.640 123.867 121.223 0.007 0.000 2.312 61 L HA 0.315 4.655 4.340 0.000 0.000 0.281 61 L C -1.865 175.045 176.870 0.066 0.000 1.070 61 L CA -2.699 52.166 54.840 0.042 0.000 0.805 61 L CB 0.732 42.831 42.059 0.068 0.000 1.174 61 L HN -0.025 nan 8.230 nan 0.000 0.434 62 P HA 0.248 nan 4.420 nan 0.000 0.277 62 P C -0.889 176.518 177.300 0.179 0.000 1.240 62 P CA -0.672 62.489 63.100 0.101 0.000 0.798 62 P CB 0.986 32.736 31.700 0.085 0.000 0.979 63 K N 1.026 121.515 120.400 0.147 0.000 2.180 63 K HA 0.311 4.631 4.320 0.000 0.000 0.251 63 K C 0.286 177.033 176.600 0.245 0.000 1.014 63 K CA 0.046 56.419 56.287 0.143 0.000 0.913 63 K CB 0.172 32.704 32.500 0.053 0.000 1.008 63 K HN 0.632 nan 8.250 nan 0.000 0.490 64 F N -3.313 116.668 119.950 0.052 0.000 3.281 64 F HA 0.245 4.772 4.527 0.000 0.000 0.339 64 F C 0.274 176.123 175.800 0.083 0.000 1.275 64 F CA -0.592 57.444 58.000 0.060 0.000 0.843 64 F CB -0.561 38.468 39.000 0.047 0.000 1.717 64 F HN 0.581 nan 8.300 nan 0.000 0.480 65 G N 1.503 110.066 108.800 -0.394 0.000 2.441 65 G HA2 0.345 4.305 3.960 0.000 0.000 0.258 65 G HA3 0.345 4.305 3.960 0.000 0.000 0.258 65 G C -0.785 174.175 174.900 0.100 0.000 1.487 65 G CA 0.532 45.470 45.100 -0.270 0.000 1.058 65 G HN 1.123 nan 8.290 nan 0.000 0.552 66 F N -0.954 118.944 119.950 -0.087 0.000 2.707 66 F HA 0.044 4.571 4.527 0.000 0.000 0.322 66 F C -0.700 175.083 175.800 -0.028 0.000 0.876 66 F CA -0.796 57.184 58.000 -0.034 0.000 1.348 66 F CB -1.009 37.989 39.000 -0.003 0.000 1.555 66 F HN 0.614 nan 8.300 nan 0.000 0.827 67 T N 4.406 118.947 114.554 -0.022 0.000 2.913 67 T HA 0.469 4.819 4.350 0.000 0.000 0.287 67 T C 0.915 175.496 174.700 -0.198 0.000 1.008 67 T CA 0.374 62.368 62.100 -0.177 0.000 1.067 67 T CB 1.807 70.645 68.868 -0.049 0.000 0.996 67 T HN 0.722 nan 8.240 nan 0.000 0.513 68 S N 1.448 117.021 115.700 -0.211 0.000 2.412 68 S HA 0.038 4.508 4.470 0.000 0.000 0.223 68 S C 1.555 176.154 174.600 -0.002 0.000 1.048 68 S CA 0.864 58.978 58.200 -0.144 0.000 0.954 68 S CB -0.319 62.786 63.200 -0.159 0.000 0.840 68 S HN 0.804 nan 8.310 nan 0.000 0.503 69 R N -0.296 120.204 120.500 -0.001 0.000 2.248 69 R HA -0.258 4.082 4.340 0.000 0.000 0.154 69 R C 1.705 178.034 176.300 0.048 0.000 0.881 69 R CA 1.982 58.099 56.100 0.029 0.000 1.877 69 R CB -1.704 28.626 30.300 0.049 0.000 0.832 69 R HN 0.467 nan 8.270 nan 0.000 0.665 70 K N 0.971 121.408 120.400 0.062 0.000 2.148 70 K HA 0.061 4.381 4.320 0.000 0.000 0.204 70 K C 2.041 178.698 176.600 0.094 0.000 1.050 70 K CA 1.329 57.679 56.287 0.105 0.000 0.942 70 K CB -0.065 32.493 32.500 0.097 0.000 0.724 70 K HN 0.392 nan 8.250 nan 0.000 0.446 71 A N 0.780 123.620 122.820 0.034 0.000 2.019 71 A HA -0.049 4.271 4.320 0.000 0.000 0.219 71 A C 2.172 179.770 177.584 0.024 0.000 1.164 71 A CA 1.592 53.639 52.037 0.017 0.000 0.644 71 A CB -0.548 18.432 19.000 -0.033 0.000 0.805 71 A HN 0.434 nan 8.150 nan 0.000 0.449 72 A N 0.030 122.862 122.820 0.020 0.000 2.119 72 A HA 0.190 4.510 4.320 0.000 0.000 0.216 72 A C 1.559 179.154 177.584 0.018 0.000 1.152 72 A CA 1.094 53.138 52.037 0.012 0.000 0.708 72 A CB -0.612 18.391 19.000 0.004 0.000 0.805 72 A HN 0.949 nan 8.150 nan 0.000 0.460 73 I N -2.343 118.252 120.570 0.041 0.000 3.762 73 I HA 0.268 4.438 4.170 0.000 0.000 0.333 73 I C -0.224 175.930 176.117 0.062 0.000 1.566 73 I CA -0.125 61.187 61.300 0.019 0.000 1.129 73 I CB 0.292 38.282 38.000 -0.016 0.000 1.218 73 I HN 0.040 nan 8.210 nan 0.000 0.456 74 T N -0.516 114.099 114.554 0.101 0.000 2.840 74 T HA 0.871 5.221 4.350 0.000 0.000 0.287 74 T C -0.248 174.496 174.700 0.074 0.000 0.991 74 T CA -0.508 61.678 62.100 0.143 0.000 0.964 74 T CB 2.256 71.236 68.868 0.185 0.000 0.954 74 T HN 0.276 nan 8.240 nan 0.000 0.438 75 A N 2.784 125.642 122.820 0.062 0.000 2.312 75 A HA 0.923 5.243 4.320 0.000 0.000 0.310 75 A C -0.150 177.455 177.584 0.035 0.000 1.139 75 A CA -1.065 50.993 52.037 0.035 0.000 0.886 75 A CB 1.137 20.148 19.000 0.019 0.000 1.350 75 A HN 1.009 nan 8.150 nan 0.000 0.479 76 E N -0.797 119.416 120.200 0.022 0.000 2.277 76 E HA 0.652 5.002 4.350 0.000 0.000 0.266 76 E C -1.867 174.742 176.600 0.014 0.000 0.901 76 E CA -0.644 55.768 56.400 0.019 0.000 0.782 76 E CB 1.625 31.333 29.700 0.014 0.000 1.228 76 E HN 0.241 nan 8.360 nan 0.000 0.424 77 I N 2.255 122.833 120.570 0.014 0.000 2.583 77 I HA 0.223 4.393 4.170 0.000 0.000 0.276 77 I C -0.140 175.982 176.117 0.008 0.000 1.089 77 I CA -0.412 60.894 61.300 0.010 0.000 1.103 77 I CB 1.216 39.223 38.000 0.012 0.000 1.209 77 I HN 0.445 nan 8.210 nan 0.000 0.484 78 R N 4.029 124.533 120.500 0.006 0.000 2.740 78 R HA 0.087 4.427 4.340 0.000 0.000 0.263 78 R C 1.105 177.408 176.300 0.005 0.000 0.997 78 R CA -0.139 55.965 56.100 0.005 0.000 1.108 78 R CB 0.606 30.908 30.300 0.004 0.000 0.969 78 R HN 0.560 nan 8.270 nan 0.000 0.431 79 L N 1.529 122.755 121.223 0.004 0.000 2.187 79 L HA -0.250 4.090 4.340 0.000 0.000 0.213 79 L C 2.605 179.477 176.870 0.003 0.000 1.100 79 L CA 1.768 56.611 54.840 0.004 0.000 0.765 79 L CB -0.550 41.511 42.059 0.004 0.000 0.904 79 L HN 0.854 nan 8.230 nan 0.000 0.437 80 S N -1.014 114.688 115.700 0.003 0.000 2.359 80 S HA -0.148 4.322 4.470 0.000 0.000 0.224 80 S C 0.879 175.481 174.600 0.002 0.000 1.035 80 S CA 0.820 59.021 58.200 0.002 0.000 1.018 80 S CB -0.541 62.660 63.200 0.002 0.000 0.876 80 S HN 0.345 nan 8.310 nan 0.000 0.448 81 D N 1.374 121.776 120.400 0.002 0.000 2.223 81 D HA 0.265 4.905 4.640 0.000 0.000 0.250 81 D C 1.499 177.800 176.300 0.003 0.000 1.287 81 D CA 0.538 54.539 54.000 0.002 0.000 0.977 81 D CB -0.006 40.796 40.800 0.003 0.000 1.177 81 D HN 0.466 nan 8.370 nan 0.000 0.536 82 L N -1.803 119.421 121.223 0.002 0.000 2.824 82 L HA -0.391 3.949 4.340 0.000 0.000 0.395 82 L C 1.430 178.301 176.870 0.002 0.000 1.064 82 L CA 1.817 56.659 54.840 0.003 0.000 3.242 82 L CB -1.564 40.498 42.059 0.004 0.000 0.821 82 L HN 0.408 nan 8.230 nan 0.000 0.792 83 A N 0.507 123.328 122.820 0.002 0.000 2.186 83 A HA -0.164 4.157 4.320 0.000 0.000 0.219 83 A C 1.604 179.189 177.584 0.001 0.000 1.159 83 A CA 1.905 53.943 52.037 0.002 0.000 0.680 83 A CB -0.549 18.452 19.000 0.002 0.000 0.787 83 A HN 0.756 nan 8.150 nan 0.000 0.467 84 K N -1.466 118.934 120.400 0.001 0.000 2.506 84 K HA 0.422 4.742 4.320 0.000 0.000 0.204 84 K C 0.619 177.219 176.600 -0.000 0.000 1.045 84 K CA 0.227 56.514 56.287 0.000 0.000 1.074 84 K CB 0.279 32.779 32.500 0.000 0.000 0.842 84 K HN -0.029 nan 8.250 nan 0.000 0.514 85 V N 1.605 121.519 119.914 0.000 0.000 2.809 85 V HA -0.096 4.024 4.120 0.000 0.000 0.256 85 V C 0.215 176.309 176.094 -0.001 0.000 1.080 85 V CA 1.633 63.933 62.300 -0.000 0.000 1.102 85 V CB -0.779 31.044 31.823 0.000 0.000 0.705 85 V HN 0.789 nan 8.190 nan 0.000 0.475 86 E N -0.340 119.859 120.200 -0.000 0.000 4.734 86 E HA -0.053 4.297 4.350 0.000 0.000 0.167 86 E C -0.006 176.594 176.600 -0.001 0.000 1.498 86 E CA 0.497 56.897 56.400 -0.001 0.000 1.080 86 E CB -1.414 28.286 29.700 -0.001 0.000 1.040 86 E HN 1.105 nan 8.360 nan 0.000 0.357 87 G N 1.492 110.292 108.800 -0.000 0.000 2.328 87 G HA2 0.316 4.276 3.960 0.000 0.000 0.244 87 G HA3 0.316 4.276 3.960 0.000 0.000 0.244 87 G C 0.900 175.801 174.900 0.001 0.000 1.317 87 G CA 0.415 45.515 45.100 -0.000 0.000 1.261 87 G HN 1.286 nan 8.290 nan 0.000 0.648 88 G N 0.104 108.904 108.800 0.001 0.000 3.351 88 G HA2 -0.219 3.741 3.960 0.000 0.000 0.389 88 G HA3 -0.219 3.741 3.960 0.000 0.000 0.389 88 G C 1.471 176.373 174.900 0.002 0.000 2.097 88 G CA 1.870 46.971 45.100 0.002 0.000 2.376 88 G HN 2.151 nan 8.290 nan 0.000 0.948 89 V N 1.357 121.272 119.914 0.002 0.000 2.508 89 V HA 0.492 4.612 4.120 0.000 0.000 0.281 89 V C 0.509 176.605 176.094 0.003 0.000 1.041 89 V CA -0.364 61.938 62.300 0.003 0.000 1.016 89 V CB 1.458 33.283 31.823 0.003 0.000 0.984 89 V HN 0.431 nan 8.190 nan 0.000 0.478 90 V N 7.997 127.914 119.914 0.004 0.000 2.356 90 V HA 0.274 4.394 4.120 0.000 0.000 0.258 90 V C 0.402 176.499 176.094 0.006 0.000 1.065 90 V CA -0.292 62.011 62.300 0.005 0.000 0.935 90 V CB 0.739 32.565 31.823 0.006 0.000 1.061 90 V HN 0.911 nan 8.190 nan 0.000 0.484 91 D N 2.893 123.295 120.400 0.003 0.000 2.348 91 D HA 0.271 4.911 4.640 0.000 0.000 0.249 91 D C 1.315 177.617 176.300 0.003 0.000 1.110 91 D CA -0.368 53.634 54.000 0.003 0.000 0.967 91 D CB 1.742 42.541 40.800 -0.001 0.000 1.139 91 D HN 0.261 nan 8.370 nan 0.000 0.466 92 L N 0.844 122.069 121.223 0.003 0.000 2.089 92 L HA -0.233 4.107 4.340 0.000 0.000 0.213 92 L C 1.734 178.595 176.870 -0.015 0.000 1.079 92 L CA 1.331 56.171 54.840 -0.000 0.000 0.758 92 L CB -0.427 41.631 42.059 -0.003 0.000 0.891 92 L HN 0.480 nan 8.230 nan 0.000 0.433 93 N N -3.036 115.654 118.700 -0.016 0.000 2.929 93 N HA 0.030 4.771 4.740 0.000 0.000 0.301 93 N C 1.025 176.528 175.510 -0.011 0.000 1.344 93 N CA 0.356 53.395 53.050 -0.019 0.000 0.726 93 N CB 0.531 39.004 38.487 -0.023 0.000 1.192 93 N HN -0.115 nan 8.380 nan 0.000 0.444 94 T N 0.063 114.610 114.554 -0.011 0.000 12.278 94 T HA -0.224 4.126 4.350 0.000 0.000 0.418 94 T C 1.404 176.100 174.700 -0.006 0.000 1.446 94 T CA 1.888 63.983 62.100 -0.007 0.000 2.394 94 T CB -1.545 67.320 68.868 -0.004 0.000 2.852 94 T HN 0.443 nan 8.240 nan 0.000 0.835 95 L N 0.957 122.177 121.223 -0.005 0.000 2.013 95 L HA -0.186 4.154 4.340 0.000 0.000 0.212 95 L C 2.623 179.488 176.870 -0.007 0.000 1.073 95 L CA 2.634 57.471 54.840 -0.004 0.000 0.753 95 L CB -0.510 41.548 42.059 -0.002 0.000 0.890 95 L HN 0.404 nan 8.230 nan 0.000 0.432 96 K N -0.024 120.369 120.400 -0.011 0.000 2.044 96 K HA -0.242 4.078 4.320 0.000 0.000 0.210 96 K C 2.031 178.623 176.600 -0.012 0.000 1.049 96 K CA 1.750 58.028 56.287 -0.015 0.000 0.927 96 K CB -0.154 32.333 32.500 -0.021 0.000 0.713 96 K HN 0.326 nan 8.250 nan 0.000 0.443 97 A N 0.322 123.136 122.820 -0.011 0.000 2.014 97 A HA 0.061 4.381 4.320 0.000 0.000 0.218 97 A C 1.995 179.575 177.584 -0.007 0.000 1.163 97 A CA 1.341 53.372 52.037 -0.009 0.000 0.652 97 A CB -0.373 18.622 19.000 -0.009 0.000 0.808 97 A HN 0.426 nan 8.150 nan 0.000 0.449 98 A N -0.981 121.836 122.820 -0.006 0.000 2.261 98 A HA 0.216 4.536 4.320 0.000 0.000 0.208 98 A C 0.967 178.548 177.584 -0.005 0.000 1.223 98 A CA 0.784 52.818 52.037 -0.005 0.000 0.833 98 A CB -0.744 18.254 19.000 -0.003 0.000 0.830 98 A HN 0.598 nan 8.150 nan 0.000 0.483 99 N N -2.087 116.609 118.700 -0.006 0.000 2.815 99 N HA -0.238 4.502 4.740 0.000 0.000 0.247 99 N C 0.588 176.094 175.510 -0.006 0.000 1.030 99 N CA 1.461 54.507 53.050 -0.006 0.000 0.881 99 N CB -1.787 36.697 38.487 -0.006 0.000 1.134 99 N HN 0.873 nan 8.380 nan 0.000 0.582 100 I N -4.092 116.475 120.570 -0.005 0.000 3.251 100 I HA 0.218 4.388 4.170 0.000 0.000 0.277 100 I C 1.443 177.558 176.117 -0.003 0.000 1.268 100 I CA 0.597 61.895 61.300 -0.003 0.000 1.449 100 I CB 0.044 38.044 38.000 -0.001 0.000 1.083 100 I HN 0.065 nan 8.210 nan 0.000 0.464 101 I N 0.905 121.471 120.570 -0.006 0.000 3.523 101 I HA 0.582 4.752 4.170 0.000 0.000 0.244 101 I C 0.947 177.057 176.117 -0.011 0.000 1.110 101 I CA 0.596 61.892 61.300 -0.008 0.000 1.517 101 I CB -0.131 37.863 38.000 -0.011 0.000 1.505 101 I HN 0.352 nan 8.210 nan 0.000 0.460 102 G N 0.915 109.706 108.800 -0.015 0.000 3.393 102 G HA2 -0.060 3.900 3.960 0.000 0.000 0.676 102 G HA3 -0.060 3.900 3.960 0.000 0.000 0.676 102 G C 0.581 175.465 174.900 -0.027 0.000 1.224 102 G CA -0.198 44.891 45.100 -0.018 0.000 1.109 102 G HN 0.168 nan 8.290 nan 0.000 0.519 103 I N 0.785 121.340 120.570 -0.025 0.000 2.181 103 I HA -0.308 3.862 4.170 0.000 0.000 0.247 103 I C 2.663 178.755 176.117 -0.042 0.000 1.081 103 I CA 1.757 63.038 61.300 -0.031 0.000 1.340 103 I CB -0.119 37.867 38.000 -0.025 0.000 1.036 103 I HN 0.555 nan 8.210 nan 0.000 0.417 104 Q N 0.117 119.892 119.800 -0.041 0.000 2.378 104 Q HA 0.069 4.409 4.340 0.000 0.000 0.205 104 Q C 0.926 176.881 176.000 -0.077 0.000 0.954 104 Q CA 0.408 56.181 55.803 -0.050 0.000 0.901 104 Q CB 0.087 28.804 28.738 -0.036 0.000 0.981 104 Q HN 0.428 nan 8.270 nan 0.000 0.483 105 I N 1.854 122.379 120.570 -0.075 0.000 2.815 105 I HA -0.154 4.016 4.170 0.000 0.000 0.291 105 I C 1.306 177.301 176.117 -0.202 0.000 1.209 105 I CA 1.008 62.245 61.300 -0.104 0.000 1.431 105 I CB 0.460 38.421 38.000 -0.065 0.000 1.351 105 I HN 0.237 nan 8.210 nan 0.000 0.585 106 E N 4.224 124.199 120.200 -0.375 0.000 2.399 106 E HA 0.150 4.500 4.350 0.000 0.000 0.205 106 E C -0.784 175.256 176.600 -0.934 0.000 0.906 106 E CA 0.367 56.317 56.400 -0.750 0.000 0.998 106 E CB 0.606 29.627 29.700 -1.132 0.000 1.002 106 E HN 0.416 nan 8.360 nan 0.000 0.501 107 F N 0.216 120.165 119.950 -0.001 0.000 2.603 107 F HA 0.716 5.243 4.527 0.000 0.000 0.317 107 F C -0.488 175.311 175.800 -0.002 0.000 1.066 107 F CA -1.415 56.585 58.000 -0.001 0.000 0.941 107 F CB 1.850 40.850 39.000 0.000 0.000 1.291 107 F HN -0.260 nan 8.300 nan 0.000 0.472 108 A N 1.659 124.598 122.820 0.200 0.000 2.513 108 A HA 0.682 5.002 4.320 0.000 0.000 0.296 108 A C -1.374 176.256 177.584 0.076 0.000 1.052 108 A CA -0.944 51.154 52.037 0.102 0.000 0.714 108 A CB 1.480 20.515 19.000 0.057 0.000 1.279 108 A HN 0.712 nan 8.150 nan 0.000 0.397 109 K N 1.505 121.937 120.400 0.053 0.000 2.156 109 K HA 0.595 4.915 4.320 0.000 0.000 0.250 109 K C 0.386 177.001 176.600 0.025 0.000 0.955 109 K CA -0.815 55.492 56.287 0.034 0.000 0.855 109 K CB 2.196 34.711 32.500 0.025 0.000 1.101 109 K HN 0.342 nan 8.250 nan 0.000 0.434 110 V N 1.719 121.645 119.914 0.019 0.000 2.341 110 V HA -0.008 4.112 4.120 0.000 0.000 0.240 110 V C 0.311 176.412 176.094 0.011 0.000 1.035 110 V CA 0.509 62.818 62.300 0.015 0.000 1.033 110 V CB -0.479 31.352 31.823 0.013 0.000 0.678 110 V HN 0.781 nan 8.190 nan 0.000 0.464 111 I N -1.196 119.379 120.570 0.009 0.000 8.709 111 I HA -0.177 3.993 4.170 0.000 0.000 0.138 111 I C -0.490 175.631 176.117 0.006 0.000 1.861 111 I CA 0.143 61.448 61.300 0.007 0.000 2.037 111 I CB -0.213 37.792 38.000 0.007 0.000 3.882 111 I HN 0.122 nan 8.210 nan 0.000 0.169 112 L N 6.027 127.253 121.223 0.005 0.000 2.375 112 L HA 0.532 4.872 4.340 0.000 0.000 0.276 112 L C 0.846 177.718 176.870 0.003 0.000 1.162 112 L CA 0.254 55.096 54.840 0.004 0.000 0.991 112 L CB 0.181 42.242 42.059 0.003 0.000 1.315 112 L HN 0.787 nan 8.230 nan 0.000 0.431 113 A N 3.632 126.454 122.820 0.004 0.000 2.911 113 A HA 0.547 4.867 4.320 0.000 0.000 0.304 113 A C 0.946 178.532 177.584 0.003 0.000 1.144 113 A CA 0.125 52.164 52.037 0.003 0.000 0.988 113 A CB -0.239 18.763 19.000 0.003 0.000 1.141 113 A HN 0.816 nan 8.150 nan 0.000 0.552 114 G N 0.689 109.490 108.800 0.002 0.000 2.774 114 G HA2 -0.118 3.842 3.960 0.000 0.000 0.279 114 G HA3 -0.118 3.842 3.960 0.000 0.000 0.279 114 G C -0.007 174.894 174.900 0.002 0.000 1.372 114 G CA 0.125 45.226 45.100 0.002 0.000 0.913 114 G HN 1.578 nan 8.290 nan 0.000 0.562 115 E N -3.562 116.639 120.200 0.002 0.000 2.613 115 E HA -0.001 4.349 4.350 0.000 0.000 0.161 115 E C -0.333 176.269 176.600 0.002 0.000 1.664 115 E CA 0.499 56.900 56.400 0.002 0.000 0.661 115 E CB -1.666 28.035 29.700 0.002 0.000 1.098 115 E HN 1.770 nan 8.360 nan 0.000 0.364 116 V N 1.776 121.691 119.914 0.002 0.000 2.567 116 V HA 0.425 4.545 4.120 0.000 0.000 0.298 116 V C 0.247 176.342 176.094 0.002 0.000 1.047 116 V CA 0.421 62.722 62.300 0.002 0.000 0.880 116 V CB 2.168 33.993 31.823 0.003 0.000 1.009 116 V HN 0.564 nan 8.190 nan 0.000 0.429 117 T N 2.796 117.351 114.554 0.002 0.000 3.397 117 T HA 0.148 4.498 4.350 0.000 0.000 0.233 117 T C 0.885 175.586 174.700 0.002 0.000 0.969 117 T CA 0.833 62.934 62.100 0.002 0.000 1.316 117 T CB -0.094 68.775 68.868 0.001 0.000 1.175 117 T HN 0.980 nan 8.240 nan 0.000 0.381 118 T N 3.190 117.745 114.554 0.002 0.000 2.923 118 T HA 0.094 4.444 4.350 0.000 0.000 0.320 118 T C -2.836 171.865 174.700 0.002 0.000 1.074 118 T CA -0.939 61.161 62.100 0.002 0.000 1.131 118 T CB -0.272 68.597 68.868 0.001 0.000 1.058 118 T HN -0.013 nan 8.240 nan 0.000 0.535 119 P HA 0.468 nan 4.420 nan 0.000 0.282 119 P C -0.887 176.414 177.300 0.002 0.000 1.262 119 P CA -0.544 62.557 63.100 0.002 0.000 0.773 119 P CB 0.921 32.622 31.700 0.002 0.000 0.879 120 V N 2.640 122.556 119.914 0.003 0.000 2.864 120 V HA 0.581 4.701 4.120 0.000 0.000 0.314 120 V C 0.165 176.262 176.094 0.004 0.000 1.073 120 V CA -0.489 61.813 62.300 0.003 0.000 0.956 120 V CB 2.338 34.163 31.823 0.004 0.000 1.023 120 V HN 0.524 nan 8.190 nan 0.000 0.435 121 T N 2.846 117.402 114.554 0.004 0.000 2.791 121 T HA 0.580 4.930 4.350 0.000 0.000 0.288 121 T C -1.099 173.605 174.700 0.006 0.000 0.999 121 T CA -0.422 61.681 62.100 0.005 0.000 0.952 121 T CB 1.122 69.993 68.868 0.005 0.000 0.938 121 T HN 0.746 nan 8.240 nan 0.000 0.444 122 V N 6.340 126.259 119.914 0.007 0.000 2.417 122 V HA 0.756 4.876 4.120 0.000 0.000 0.291 122 V C -0.506 175.595 176.094 0.011 0.000 1.024 122 V CA -0.971 61.335 62.300 0.009 0.000 0.861 122 V CB 1.393 33.222 31.823 0.010 0.000 0.985 122 V HN 0.992 nan 8.190 nan 0.000 0.436 123 R N 4.665 125.172 120.500 0.012 0.000 2.439 123 R HA 0.648 4.988 4.340 0.000 0.000 0.310 123 R C 0.754 177.066 176.300 0.019 0.000 0.955 123 R CA 0.466 56.575 56.100 0.014 0.000 0.853 123 R CB 1.438 31.744 30.300 0.011 0.000 1.171 123 R HN 1.456 nan 8.270 nan 0.000 0.449 124 G N 3.589 112.404 108.800 0.025 0.000 2.258 124 G HA2 -0.226 3.734 3.960 0.000 0.000 0.233 124 G HA3 -0.226 3.734 3.960 0.000 0.000 0.233 124 G C -0.041 174.889 174.900 0.050 0.000 1.006 124 G CA 0.007 45.129 45.100 0.037 0.000 0.620 124 G HN 0.434 nan 8.290 nan 0.000 0.511 125 L N 0.869 122.116 121.223 0.041 0.000 2.350 125 L HA 0.602 4.942 4.340 0.000 0.000 0.275 125 L C 1.170 178.063 176.870 0.039 0.000 1.099 125 L CA -0.854 54.014 54.840 0.047 0.000 0.808 125 L CB 0.911 42.992 42.059 0.036 0.000 1.149 125 L HN 0.193 nan 8.230 nan 0.000 0.442 126 R N 0.983 121.509 120.500 0.043 0.000 2.615 126 R HA 0.535 4.875 4.340 0.000 0.000 0.270 126 R C -0.884 175.429 176.300 0.021 0.000 1.081 126 R CA -0.187 55.928 56.100 0.026 0.000 1.154 126 R CB 1.379 31.691 30.300 0.019 0.000 1.063 126 R HN 0.461 nan 8.270 nan 0.000 0.519 127 V N 2.599 122.520 119.914 0.013 0.000 2.851 127 V HA 0.385 4.505 4.120 0.000 0.000 0.307 127 V C -0.616 175.482 176.094 0.007 0.000 1.129 127 V CA -0.472 61.835 62.300 0.011 0.000 0.932 127 V CB 2.195 34.024 31.823 0.011 0.000 1.024 127 V HN 1.027 nan 8.190 nan 0.000 0.426 128 T N 2.984 117.542 114.554 0.006 0.000 2.860 128 T HA 0.293 4.643 4.350 0.000 0.000 0.299 128 T C 1.107 175.809 174.700 0.003 0.000 1.045 128 T CA 0.043 62.145 62.100 0.004 0.000 1.071 128 T CB 0.843 69.713 68.868 0.004 0.000 0.985 128 T HN 0.824 nan 8.240 nan 0.000 0.537 129 K N 1.574 121.975 120.400 0.002 0.000 1.988 129 K HA -0.180 4.140 4.320 0.000 0.000 0.221 129 K C 2.579 179.181 176.600 0.002 0.000 1.053 129 K CA 1.884 58.173 56.287 0.002 0.000 0.959 129 K CB -1.260 31.241 32.500 0.001 0.000 0.728 129 K HN 0.841 nan 8.250 nan 0.000 0.447 130 G N 0.931 109.732 108.800 0.002 0.000 2.606 130 G HA2 -0.366 3.594 3.960 0.000 0.000 0.221 130 G HA3 -0.366 3.594 3.960 0.000 0.000 0.221 130 G C 1.608 176.510 174.900 0.003 0.000 1.152 130 G CA 1.681 46.782 45.100 0.002 0.000 0.765 130 G HN 0.466 nan 8.290 nan 0.000 0.595 131 A N 0.497 123.319 122.820 0.004 0.000 1.873 131 A HA -0.002 4.318 4.320 0.000 0.000 0.215 131 A C 2.335 179.922 177.584 0.005 0.000 1.186 131 A CA 1.944 53.984 52.037 0.005 0.000 0.616 131 A CB -0.567 18.437 19.000 0.006 0.000 0.823 131 A HN 0.389 nan 8.150 nan 0.000 0.442 132 R N -0.298 120.205 120.500 0.005 0.000 2.133 132 R HA -0.198 4.142 4.340 0.000 0.000 0.247 132 R C 2.164 178.466 176.300 0.004 0.000 1.151 132 R CA 1.687 57.790 56.100 0.004 0.000 0.971 132 R CB -0.401 29.901 30.300 0.004 0.000 0.866 132 R HN 0.478 nan 8.270 nan 0.000 0.447 133 A N 0.424 123.246 122.820 0.003 0.000 1.841 133 A HA -0.033 4.287 4.320 0.000 0.000 0.214 133 A C 2.369 179.955 177.584 0.003 0.000 1.195 133 A CA 1.490 53.529 52.037 0.003 0.000 0.611 133 A CB -0.962 18.039 19.000 0.002 0.000 0.835 133 A HN 0.525 nan 8.150 nan 0.000 0.443 134 A N -0.124 122.697 122.820 0.003 0.000 1.845 134 A HA -0.108 4.212 4.320 0.000 0.000 0.215 134 A C 2.076 179.661 177.584 0.003 0.000 1.195 134 A CA 1.728 53.767 52.037 0.003 0.000 0.616 134 A CB -0.804 18.198 19.000 0.003 0.000 0.832 134 A HN 0.433 nan 8.150 nan 0.000 0.443 135 I N -0.018 120.554 120.570 0.004 0.000 2.113 135 I HA -0.348 3.822 4.170 0.000 0.000 0.242 135 I C 2.559 178.678 176.117 0.003 0.000 1.064 135 I CA 2.253 63.555 61.300 0.004 0.000 1.320 135 I CB -0.393 37.610 38.000 0.005 0.000 1.028 135 I HN 0.457 nan 8.210 nan 0.000 0.406 136 E N 0.116 120.318 120.200 0.003 0.000 2.051 136 E HA -0.201 4.149 4.350 0.000 0.000 0.192 136 E C 2.227 178.829 176.600 0.003 0.000 0.991 136 E CA 1.214 57.616 56.400 0.003 0.000 0.799 136 E CB -0.329 29.373 29.700 0.003 0.000 0.748 136 E HN 0.546 nan 8.360 nan 0.000 0.449 137 A N 0.764 123.586 122.820 0.002 0.000 2.225 137 A HA -0.007 4.313 4.320 0.000 0.000 0.215 137 A C 1.755 179.341 177.584 0.002 0.000 1.164 137 A CA 1.314 53.353 52.037 0.002 0.000 0.710 137 A CB -0.194 18.807 19.000 0.002 0.000 0.780 137 A HN 0.218 nan 8.150 nan 0.000 0.473 138 A N -1.901 120.920 122.820 0.002 0.000 2.793 138 A HA 0.500 4.820 4.320 0.000 0.000 0.301 138 A C 1.412 178.997 177.584 0.002 0.000 1.172 138 A CA 0.698 52.736 52.037 0.002 0.000 0.973 138 A CB -0.897 18.104 19.000 0.002 0.000 1.164 138 A HN 1.737 nan 8.150 nan 0.000 0.542 139 G N -0.953 107.849 108.800 0.002 0.000 2.184 139 G HA2 -0.115 3.845 3.960 0.000 0.000 0.264 139 G HA3 -0.115 3.845 3.960 0.000 0.000 0.264 139 G C 0.880 175.782 174.900 0.003 0.000 0.975 139 G CA 0.397 45.498 45.100 0.002 0.000 0.642 139 G HN 1.540 nan 8.290 nan 0.000 0.536 140 G N -0.568 108.234 108.800 0.003 0.000 2.634 140 G HA2 0.556 4.516 3.960 0.000 0.000 0.255 140 G HA3 0.556 4.516 3.960 0.000 0.000 0.255 140 G C -0.190 174.712 174.900 0.004 0.000 1.205 140 G CA 0.616 45.718 45.100 0.003 0.000 0.884 140 G HN 0.662 nan 8.290 nan 0.000 0.549 141 K N -0.831 119.572 120.400 0.004 0.000 2.426 141 K HA 0.607 4.927 4.320 0.000 0.000 0.251 141 K C -1.122 175.482 176.600 0.006 0.000 0.941 141 K CA -0.732 55.558 56.287 0.005 0.000 0.808 141 K CB 1.527 34.029 32.500 0.004 0.000 1.265 141 K HN 0.312 nan 8.250 nan 0.000 0.432 142 I N 4.473 125.047 120.570 0.006 0.000 2.476 142 I HA 0.279 4.449 4.170 0.000 0.000 0.281 142 I C -0.331 175.791 176.117 0.008 0.000 1.040 142 I CA -0.691 60.614 61.300 0.008 0.000 1.094 142 I CB 1.599 39.604 38.000 0.008 0.000 1.219 142 I HN 0.626 nan 8.210 nan 0.000 0.450 143 E N 5.052 125.257 120.200 0.009 0.000 2.212 143 E HA 0.531 4.881 4.350 0.000 0.000 0.270 143 E C -0.880 175.728 176.600 0.013 0.000 0.956 143 E CA -0.874 55.532 56.400 0.010 0.000 0.825 143 E CB 1.949 31.655 29.700 0.009 0.000 1.167 143 E HN 0.579 nan 8.360 nan 0.000 0.400 144 E N 0.000 120.208 120.200 0.013 0.000 2.725 144 E HA 0.000 4.350 4.350 0.000 0.000 0.291 144 E CA 0.000 56.410 56.400 0.017 0.000 0.976 144 E CB 0.000 29.709 29.700 0.015 0.000 0.812 144 E HN 0.000 nan 8.360 nan 0.000 0.440