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 1ane_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQR DATA SEQUENCE LXXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDS GGPVVcNGEX XXXLQGIVSW DATA SEQUENCE GYXGcLPDNP GVYTKVcNYV DWIQDTIAAN 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.127 176.117 0.017 0.000 1.063 16 I CA 0.000 61.304 61.300 0.007 0.000 1.566 16 I CB 0.000 37.965 38.000 -0.058 0.000 1.214 17 V N 4.205 124.144 119.914 0.042 0.000 2.439 17 V HA 0.684 4.804 4.120 -0.000 0.000 0.282 17 V C 1.208 177.329 176.094 0.046 0.000 1.039 17 V CA 0.592 62.918 62.300 0.044 0.000 0.913 17 V CB 1.208 33.065 31.823 0.057 0.000 0.983 17 V HN 1.146 nan 8.190 nan 0.000 0.460 18 G N 3.459 112.279 108.800 0.034 0.000 2.148 18 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.254 18 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.254 18 G C 0.509 175.440 174.900 0.051 0.000 0.981 18 G CA 0.236 45.356 45.100 0.033 0.000 0.670 18 G HN 1.292 nan 8.290 nan 0.000 0.528 19 G N -0.685 108.138 108.800 0.038 0.000 2.574 19 G HA2 0.833 4.793 3.960 -0.000 0.000 0.248 19 G HA3 0.833 4.793 3.960 -0.000 0.000 0.248 19 G C -0.309 174.645 174.900 0.090 0.000 1.422 19 G CA -0.363 44.754 45.100 0.028 0.000 1.051 19 G HN 1.323 nan 8.290 nan 0.000 0.560 20 Y N -3.304 116.990 120.300 -0.009 0.000 2.581 20 Y HA 0.675 5.224 4.550 -0.000 0.000 0.345 20 Y C -0.199 175.692 175.900 -0.016 0.000 1.036 20 Y CA -1.378 56.717 58.100 -0.009 0.000 1.042 20 Y CB 0.671 39.129 38.460 -0.005 0.000 1.289 20 Y HN 0.406 nan 8.280 nan 0.000 0.471 21 T N 2.618 117.242 114.554 0.115 0.000 2.799 21 T HA 0.212 4.561 4.350 -0.000 0.000 0.296 21 T C -0.126 174.634 174.700 0.100 0.000 0.947 21 T CA -0.286 61.838 62.100 0.040 0.000 1.141 21 T CB -0.503 68.418 68.868 0.089 0.000 0.891 21 T HN 0.771 nan 8.240 nan 0.000 0.533 22 c N 4.549 123.143 118.600 -0.010 0.000 2.679 22 c HA 0.120 4.690 4.570 -0.000 0.000 0.417 22 c C 1.158 175.332 174.090 0.140 0.000 1.302 22 c CA -1.025 55.335 56.329 0.052 0.000 1.973 22 c CB -0.382 42.102 42.510 -0.043 0.000 2.715 22 c HN 0.656 nan 8.230 nan 0.000 0.628 23 Q N 1.642 121.492 119.800 0.084 0.000 2.349 23 Q HA 0.043 4.383 4.340 -0.000 0.000 0.287 23 Q C 0.377 176.283 176.000 -0.157 0.000 1.044 23 Q CA 0.476 56.271 55.803 -0.013 0.000 0.918 23 Q CB 0.243 28.978 28.738 -0.004 0.000 1.242 23 Q HN 0.752 nan 8.270 nan 0.000 0.405 24 E N 2.970 122.941 120.200 -0.382 0.000 2.493 24 E HA -0.162 4.188 4.350 -0.000 0.000 0.255 24 E C -0.222 176.220 176.600 -0.264 0.000 0.999 24 E CA 0.113 56.115 56.400 -0.664 0.000 0.934 24 E CB 0.169 29.533 29.700 -0.560 0.000 0.940 24 E HN 0.455 nan 8.360 nan 0.000 0.473 25 N N 2.419 121.019 118.700 -0.167 0.000 2.714 25 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 25 N C 0.555 176.029 175.510 -0.061 0.000 1.117 25 N CA 1.195 54.211 53.050 -0.057 0.000 0.719 25 N CB -1.546 36.920 38.487 -0.036 0.000 1.081 25 N HN 0.536 nan 8.380 nan 0.000 0.557 26 S N -2.056 113.602 115.700 -0.069 0.000 2.527 26 S HA 0.130 4.600 4.470 -0.000 0.000 0.222 26 S C 0.812 175.367 174.600 -0.076 0.000 0.985 26 S CA 0.179 58.352 58.200 -0.045 0.000 0.921 26 S CB 0.568 63.758 63.200 -0.017 0.000 0.772 26 S HN 0.100 nan 8.310 nan 0.000 0.529 27 V N 3.881 123.694 119.914 -0.168 0.000 2.233 27 V HA 0.332 4.452 4.120 -0.000 0.000 0.261 27 V C -1.706 174.090 176.094 -0.496 0.000 1.076 27 V CA -1.448 60.611 62.300 -0.402 0.000 1.001 27 V CB 0.841 32.415 31.823 -0.414 0.000 1.206 27 V HN 0.272 nan 8.190 nan 0.000 0.468 28 P HA -0.070 nan 4.420 nan 0.000 0.236 28 P C 0.928 178.186 177.300 -0.071 0.000 1.177 28 P CA 0.753 63.783 63.100 -0.116 0.000 0.773 28 P CB 0.085 31.787 31.700 0.003 0.000 0.878 29 Y N -1.317 119.010 120.300 0.045 0.000 2.466 29 Y HA 0.387 4.937 4.550 -0.000 0.000 0.272 29 Y C 1.093 177.030 175.900 0.063 0.000 1.169 29 Y CA -1.094 57.036 58.100 0.051 0.000 1.285 29 Y CB -1.203 37.281 38.460 0.040 0.000 1.078 29 Y HN -0.147 nan 8.280 nan 0.000 0.523 30 Q N 2.801 122.458 119.800 -0.238 0.000 2.304 30 Q HA 0.435 4.775 4.340 -0.000 0.000 0.260 30 Q C -0.492 175.588 176.000 0.133 0.000 0.965 30 Q CA -0.495 55.271 55.803 -0.062 0.000 0.898 30 Q CB 1.265 29.866 28.738 -0.230 0.000 1.196 30 Q HN 0.346 nan 8.270 nan 0.000 0.402 31 V N 0.846 120.878 119.914 0.197 0.000 2.960 31 V HA 0.815 4.935 4.120 -0.000 0.000 0.315 31 V C -0.599 175.654 176.094 0.266 0.000 1.087 31 V CA -0.800 61.623 62.300 0.205 0.000 0.982 31 V CB 1.969 33.857 31.823 0.108 0.000 1.039 31 V HN 0.737 nan 8.190 nan 0.000 0.437 32 S N 2.585 118.356 115.700 0.119 0.000 2.451 32 S HA 0.704 5.174 4.470 -0.000 0.000 0.301 32 S C -0.646 173.855 174.600 -0.166 0.000 1.116 32 S CA -0.715 57.496 58.200 0.019 0.000 1.093 32 S CB 0.459 63.451 63.200 -0.345 0.000 1.017 32 S HN 0.753 nan 8.310 nan 0.000 0.482 33 L N 4.816 125.809 121.223 -0.383 0.000 2.275 33 L HA 0.506 4.846 4.340 -0.000 0.000 0.288 33 L C 0.340 176.774 176.870 -0.727 0.000 1.046 33 L CA -0.608 53.883 54.840 -0.581 0.000 0.805 33 L CB 1.157 42.705 42.059 -0.853 0.000 1.193 33 L HN 0.719 nan 8.230 nan 0.000 0.426 38 G N 1.176 109.849 108.800 -0.212 0.000 2.267 38 G HA2 -0.294 3.666 3.960 -0.000 0.000 0.257 38 G HA3 -0.294 3.666 3.960 -0.000 0.000 0.257 38 G C -0.235 174.694 174.900 0.049 0.000 0.998 38 G CA 1.045 46.106 45.100 -0.065 0.000 0.620 38 G HN 1.316 nan 8.290 nan 0.000 0.529 39 Y N -1.906 118.395 120.300 0.002 0.000 2.609 39 Y HA 0.719 5.269 4.550 0.000 0.000 0.336 39 Y C -0.234 175.705 175.900 0.066 0.000 1.129 39 Y CA -1.684 56.428 58.100 0.019 0.000 1.040 39 Y CB 0.360 38.841 38.460 0.036 0.000 1.310 39 Y HN 0.357 nan 8.280 nan 0.000 0.460 40 H N 3.029 122.128 119.070 0.049 0.000 2.929 40 H HA 0.126 4.682 4.556 -0.000 0.000 0.317 40 H C -0.683 174.726 175.328 0.136 0.000 1.031 40 H CA 0.564 56.565 56.048 -0.077 0.000 1.466 40 H CB 0.804 30.470 29.762 -0.161 0.000 1.482 40 H HN 0.903 nan 8.280 nan 0.000 0.561 41 F N 2.136 121.742 119.950 -0.575 0.000 2.831 41 F HA 0.419 4.946 4.527 -0.000 0.000 0.334 41 F C -0.420 175.129 175.800 -0.418 0.000 1.071 41 F CA -0.756 57.055 58.000 -0.315 0.000 1.172 41 F CB 0.077 38.999 39.000 -0.131 0.000 1.054 41 F HN 0.337 nan 8.300 nan 0.000 0.572 42 c N 0.201 118.138 118.600 -1.105 0.000 3.306 42 c HA 0.796 5.366 4.570 -0.000 0.000 0.335 42 c C 0.564 174.456 174.090 -0.331 0.000 1.382 42 c CA -0.455 55.550 56.329 -0.539 0.000 1.254 42 c CB 1.237 43.459 42.510 -0.480 0.000 1.555 42 c HN 0.686 nan 8.230 nan 0.000 0.463 43 G N -0.416 108.370 108.800 -0.024 0.000 2.887 43 G HA2 0.872 4.832 3.960 -0.000 0.000 0.277 43 G HA3 0.872 4.832 3.960 -0.000 0.000 0.277 43 G C -0.378 174.539 174.900 0.028 0.000 1.346 43 G CA 0.114 45.285 45.100 0.119 0.000 1.058 43 G HN 1.459 nan 8.290 nan 0.000 0.535 44 G N -1.808 107.043 108.800 0.085 0.000 2.548 44 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 44 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 44 G C -1.396 173.585 174.900 0.135 0.000 1.349 44 G CA -0.239 44.907 45.100 0.077 0.000 0.792 44 G HN 0.965 nan 8.290 nan 0.000 0.481 45 S N -0.669 115.118 115.700 0.145 0.000 2.521 45 S HA 0.556 5.026 4.470 -0.000 0.000 0.295 45 S C -0.902 173.800 174.600 0.170 0.000 1.098 45 S CA -0.491 57.832 58.200 0.206 0.000 0.999 45 S CB 1.805 65.105 63.200 0.167 0.000 1.034 45 S HN 0.782 nan 8.310 nan 0.000 0.483 46 L N 4.545 125.887 121.223 0.198 0.000 2.313 46 L HA 0.469 4.809 4.340 -0.000 0.000 0.282 46 L C 0.497 177.449 176.870 0.136 0.000 1.092 46 L CA 0.118 55.054 54.840 0.160 0.000 0.831 46 L CB 0.079 42.232 42.059 0.157 0.000 1.159 46 L HN 0.822 nan 8.230 nan 0.000 0.442 47 I N 1.121 121.765 120.570 0.123 0.000 4.070 47 I HA 0.432 4.602 4.170 -0.000 0.000 0.328 47 I C -0.081 176.084 176.117 0.081 0.000 1.298 47 I CA -0.211 61.136 61.300 0.079 0.000 1.173 47 I CB -0.156 37.877 38.000 0.055 0.000 1.051 47 I HN 0.702 nan 8.210 nan 0.000 0.409 48 N N -0.193 118.581 118.700 0.124 0.000 0.000 48 N HA 0.073 4.813 4.740 -0.000 0.000 0.000 48 N C -0.209 175.380 175.510 0.132 0.000 0.000 48 N CA -0.111 53.009 53.050 0.115 0.000 0.000 48 N CB 0.194 38.750 38.487 0.116 0.000 0.000 48 N HN -0.017 nan 8.380 nan 0.000 0.000 49 D N -1.522 118.944 120.400 0.110 0.000 2.378 49 D HA -0.082 4.558 4.640 -0.000 0.000 0.227 49 D C 0.393 176.737 176.300 0.073 0.000 1.012 49 D CA 1.030 55.080 54.000 0.083 0.000 0.905 49 D CB 0.080 40.915 40.800 0.059 0.000 0.895 49 D HN 0.672 nan 8.370 nan 0.000 0.532 50 Q N -1.603 118.268 119.800 0.119 0.000 2.113 50 Q HA 0.198 4.538 4.340 -0.000 0.000 0.225 50 Q C -1.108 174.829 176.000 -0.104 0.000 0.786 50 Q CA -0.392 55.406 55.803 -0.008 0.000 0.989 50 Q CB 0.833 29.539 28.738 -0.054 0.000 1.174 50 Q HN 0.128 nan 8.270 nan 0.000 0.470 51 W N -0.241 121.062 121.300 0.005 0.000 3.022 51 W HA 0.581 5.241 4.660 -0.000 0.000 0.335 51 W C -0.954 175.573 176.519 0.013 0.000 1.133 51 W CA -0.602 56.743 57.345 -0.000 0.000 1.219 51 W CB 1.583 31.034 29.460 -0.016 0.000 1.409 51 W HN -0.336 nan 8.180 nan 0.000 0.507 52 V N 3.450 123.520 119.914 0.260 0.000 2.680 52 V HA 0.561 4.681 4.120 -0.000 0.000 0.309 52 V C -0.920 175.283 176.094 0.181 0.000 1.052 52 V CA -1.179 61.222 62.300 0.169 0.000 0.908 52 V CB 1.920 33.797 31.823 0.090 0.000 1.001 52 V HN 0.317 nan 8.190 nan 0.000 0.431 53 V N 4.318 124.316 119.914 0.141 0.000 2.435 53 V HA 0.859 4.979 4.120 -0.000 0.000 0.290 53 V C -0.059 176.086 176.094 0.085 0.000 1.030 53 V CA 0.589 62.965 62.300 0.127 0.000 0.881 53 V CB 1.707 33.597 31.823 0.113 0.000 0.983 53 V HN 1.028 nan 8.190 nan 0.000 0.445 54 S N 4.639 120.375 115.700 0.060 0.000 2.998 54 S HA 0.909 5.379 4.470 -0.000 0.000 0.321 54 S C -0.381 174.197 174.600 -0.036 0.000 1.171 54 S CA -0.041 58.162 58.200 0.006 0.000 0.882 54 S CB 1.616 64.803 63.200 -0.021 0.000 1.301 54 S HN 1.552 nan 8.310 nan 0.000 0.629 55 A N 0.349 123.102 122.820 -0.112 0.000 2.312 55 A HA 0.779 5.099 4.320 -0.000 0.000 0.326 55 A C 0.969 178.408 177.584 -0.242 0.000 1.172 55 A CA 0.081 52.014 52.037 -0.173 0.000 0.821 55 A CB 0.709 19.537 19.000 -0.287 0.000 1.166 55 A HN 1.258 nan 8.150 nan 0.000 0.493 56 A N 0.950 123.546 122.820 -0.372 0.000 2.015 56 A HA -0.107 4.213 4.320 -0.000 0.000 0.219 56 A C 1.660 178.910 177.584 -0.558 0.000 1.163 56 A CA 1.601 53.272 52.037 -0.611 0.000 0.646 56 A CB -0.905 17.273 19.000 -1.371 0.000 0.806 56 A HN 1.062 nan 8.150 nan 0.000 0.448 57 H N -2.138 116.681 119.070 -0.418 0.000 2.563 57 H HA 0.016 4.572 4.556 0.000 0.000 0.272 57 H C 1.096 176.465 175.328 0.069 0.000 1.005 57 H CA 1.119 57.146 56.048 -0.035 0.000 1.171 57 H CB -0.643 29.202 29.762 0.138 0.000 1.351 57 H HN 0.392 nan 8.280 nan 0.000 0.602 58 c N 0.791 119.303 118.600 -0.146 0.000 2.697 58 c HA 0.085 4.655 4.570 -0.000 0.000 0.267 58 c C 0.786 174.972 174.090 0.160 0.000 1.278 58 c CA -0.718 55.632 56.329 0.036 0.000 1.708 58 c CB -2.178 40.300 42.510 -0.053 0.000 1.860 58 c HN 0.559 nan 8.230 nan 0.000 0.589 59 Y N 3.344 123.646 120.300 0.002 0.000 2.895 59 Y HA 0.089 4.639 4.550 -0.000 0.000 0.334 59 Y C 0.479 176.375 175.900 -0.007 0.000 1.261 59 Y CA 1.199 59.305 58.100 0.011 0.000 1.560 59 Y CB 0.072 38.529 38.460 -0.005 0.000 1.253 59 Y HN 0.282 nan 8.280 nan 0.000 0.582 60 K N 2.958 122.920 120.400 -0.731 0.000 2.508 60 K HA 0.206 4.526 4.320 -0.000 0.000 0.260 60 K C 0.508 176.643 176.600 -0.775 0.000 0.949 60 K CA -0.133 55.815 56.287 -0.565 0.000 0.834 60 K CB 2.061 34.281 32.500 -0.466 0.000 1.365 60 K HN 0.603 nan 8.250 nan 0.000 0.437 61 S N 0.816 116.274 115.700 -0.404 0.000 2.481 61 S HA -0.004 4.466 4.470 -0.000 0.000 0.231 61 S C 0.544 175.032 174.600 -0.188 0.000 0.996 61 S CA 0.411 58.468 58.200 -0.239 0.000 0.942 61 S CB 0.013 63.191 63.200 -0.035 0.000 0.768 61 S HN 0.465 nan 8.310 nan 0.000 0.520 62 R N -0.034 120.354 120.500 -0.187 0.000 2.575 62 R HA 0.716 5.056 4.340 -0.000 0.000 0.293 62 R C -1.503 174.714 176.300 -0.140 0.000 0.983 62 R CA -0.342 55.677 56.100 -0.136 0.000 0.887 62 R CB 1.866 32.103 30.300 -0.105 0.000 1.184 62 R HN 0.236 nan 8.270 nan 0.000 0.445 63 I N 1.921 122.429 120.570 -0.102 0.000 2.569 63 I HA 0.244 4.414 4.170 -0.000 0.000 0.290 63 I C -0.183 175.892 176.117 -0.070 0.000 1.088 63 I CA -0.617 60.654 61.300 -0.050 0.000 1.047 63 I CB 2.389 40.376 38.000 -0.022 0.000 1.237 63 I HN 0.574 nan 8.210 nan 0.000 0.421 64 Q N 5.683 125.432 119.800 -0.086 0.000 2.665 64 Q HA 0.672 5.012 4.340 -0.000 0.000 0.176 64 Q C -0.989 174.931 176.000 -0.133 0.000 1.025 64 Q CA -0.691 55.046 55.803 -0.111 0.000 0.953 64 Q CB 1.654 30.302 28.738 -0.150 0.000 2.143 64 Q HN 0.555 nan 8.270 nan 0.000 0.464 65 R N 0.122 120.583 120.500 -0.065 0.000 2.678 65 R HA 0.327 4.667 4.340 -0.000 0.000 0.267 65 R C -1.644 174.718 176.300 0.102 0.000 1.173 65 R CA -0.333 55.784 56.100 0.028 0.000 1.061 65 R CB 0.877 31.058 30.300 -0.198 0.000 1.262 65 R HN 0.415 nan 8.270 nan 0.000 0.427 70 E N 0.090 120.419 120.200 0.216 0.000 2.301 70 E HA 0.434 4.784 4.350 -0.000 0.000 0.275 70 E C 0.379 177.232 176.600 0.420 0.000 1.030 70 E CA -0.317 56.239 56.400 0.260 0.000 0.852 70 E CB 2.202 31.983 29.700 0.136 0.000 1.060 70 E HN 0.355 nan 8.360 nan 0.000 0.401 71 H N 2.539 121.757 119.070 0.247 0.000 2.162 71 H HA 0.138 4.694 4.556 0.000 0.000 0.228 71 H C 0.002 175.518 175.328 0.313 0.000 0.941 71 H CA 0.273 56.473 56.048 0.254 0.000 1.213 71 H CB 0.349 30.185 29.762 0.122 0.000 1.318 71 H HN 0.459 nan 8.280 nan 0.000 0.496 72 N N 0.613 119.392 118.700 0.132 0.000 2.406 72 N HA 0.085 4.825 4.740 -0.000 0.000 0.251 72 N C 0.574 176.072 175.510 -0.020 0.000 1.069 72 N CA -0.107 52.960 53.050 0.028 0.000 0.947 72 N CB 0.439 38.955 38.487 0.047 0.000 1.111 72 N HN 0.288 nan 8.380 nan 0.000 0.497 73 I N 3.537 124.001 120.570 -0.175 0.000 2.756 73 I HA -0.112 4.058 4.170 -0.000 0.000 0.262 73 I C 0.869 176.860 176.117 -0.210 0.000 1.225 73 I CA 0.948 61.994 61.300 -0.423 0.000 1.472 73 I CB -0.176 37.274 38.000 -0.918 0.000 1.094 73 I HN 0.672 nan 8.210 nan 0.000 0.454 74 N N -0.755 117.883 118.700 -0.103 0.000 2.236 74 N HA 0.174 4.914 4.740 -0.000 0.000 0.196 74 N C -0.522 174.985 175.510 -0.005 0.000 1.114 74 N CA 0.203 53.224 53.050 -0.048 0.000 0.859 74 N CB 1.340 39.807 38.487 -0.033 0.000 0.982 74 N HN 0.047 nan 8.380 nan 0.000 0.493 75 V N 1.775 121.698 119.914 0.014 0.000 2.638 75 V HA 0.341 4.461 4.120 -0.000 0.000 0.306 75 V C -0.040 176.081 176.094 0.045 0.000 1.052 75 V CA -0.782 61.536 62.300 0.030 0.000 0.885 75 V CB 2.803 34.646 31.823 0.034 0.000 0.999 75 V HN 0.018 nan 8.190 nan 0.000 0.424 76 L N 4.452 125.702 121.223 0.045 0.000 2.433 76 L HA 0.257 4.597 4.340 -0.000 0.000 0.275 76 L C 1.096 177.981 176.870 0.025 0.000 1.128 76 L CA 0.316 55.179 54.840 0.038 0.000 0.875 76 L CB 0.494 42.563 42.059 0.017 0.000 1.171 76 L HN 0.767 nan 8.230 nan 0.000 0.463 77 E N 2.122 122.340 120.200 0.031 0.000 2.452 77 E HA 0.124 4.474 4.350 -0.000 0.000 0.197 77 E C 1.311 177.916 176.600 0.008 0.000 1.022 77 E CA 0.512 56.931 56.400 0.032 0.000 0.890 77 E CB 0.538 30.276 29.700 0.064 0.000 0.918 77 E HN 0.998 nan 8.360 nan 0.000 0.496 78 G N 1.305 110.094 108.800 -0.017 0.000 2.168 78 G HA2 -0.181 3.779 3.960 -0.000 0.000 0.197 78 G HA3 -0.181 3.779 3.960 -0.000 0.000 0.197 78 G C 0.475 175.350 174.900 -0.042 0.000 0.997 78 G CA -0.022 45.055 45.100 -0.037 0.000 0.658 78 G HN 0.168 nan 8.290 nan 0.000 0.513 79 N N 0.252 118.934 118.700 -0.030 0.000 2.159 79 N HA 0.159 4.899 4.740 -0.000 0.000 0.217 79 N C 0.005 175.494 175.510 -0.035 0.000 1.223 79 N CA 0.093 53.129 53.050 -0.023 0.000 0.896 79 N CB 0.840 39.332 38.487 0.009 0.000 1.064 79 N HN 0.495 nan 8.380 nan 0.000 0.518 80 E N 1.241 121.391 120.200 -0.084 0.000 2.383 80 E HA 0.209 4.559 4.350 -0.000 0.000 0.264 80 E C -0.155 176.317 176.600 -0.213 0.000 1.050 80 E CA 0.341 56.674 56.400 -0.112 0.000 0.896 80 E CB 0.921 30.478 29.700 -0.239 0.000 0.982 80 E HN 0.056 nan 8.360 nan 0.000 0.424 81 Q N 1.349 121.098 119.800 -0.085 0.000 2.323 81 Q HA 0.454 4.794 4.340 -0.000 0.000 0.271 81 Q C -1.262 174.817 176.000 0.133 0.000 1.048 81 Q CA -0.712 55.043 55.803 -0.079 0.000 0.792 81 Q CB 1.454 30.188 28.738 -0.005 0.000 1.280 81 Q HN 0.353 nan 8.270 nan 0.000 0.441 82 F N 1.535 121.467 119.950 -0.029 0.000 2.449 82 F HA 0.553 5.080 4.527 0.000 0.000 0.342 82 F C -0.227 175.549 175.800 -0.040 0.000 1.127 82 F CA -1.189 56.787 58.000 -0.040 0.000 0.975 82 F CB 1.448 40.422 39.000 -0.043 0.000 1.146 82 F HN 0.157 nan 8.300 nan 0.000 0.444 83 V N 2.965 122.953 119.914 0.124 0.000 2.735 83 V HA 0.402 4.522 4.120 -0.000 0.000 0.310 83 V C -0.367 175.725 176.094 -0.004 0.000 1.061 83 V CA -1.282 61.043 62.300 0.042 0.000 0.913 83 V CB 2.364 34.195 31.823 0.013 0.000 1.005 83 V HN 0.646 nan 8.190 nan 0.000 0.428 84 N N 1.480 120.166 118.700 -0.024 0.000 2.524 84 N HA 0.604 5.344 4.740 -0.000 0.000 0.283 84 N C 0.004 175.471 175.510 -0.071 0.000 1.142 84 N CA -0.363 52.658 53.050 -0.049 0.000 0.984 84 N CB 1.268 39.727 38.487 -0.047 0.000 1.155 84 N HN 0.947 nan 8.380 nan 0.000 0.467 85 A N 0.973 123.744 122.820 -0.082 0.000 2.477 85 A HA 0.405 4.725 4.320 -0.000 0.000 0.246 85 A C 0.795 178.316 177.584 -0.106 0.000 1.078 85 A CA -0.010 51.965 52.037 -0.103 0.000 0.770 85 A CB 0.228 19.171 19.000 -0.096 0.000 1.011 85 A HN 0.854 nan 8.150 nan 0.000 0.494 86 A N 2.720 125.458 122.820 -0.136 0.000 1.944 86 A HA 0.306 4.626 4.320 -0.000 0.000 0.207 86 A C 0.935 178.459 177.584 -0.101 0.000 1.265 86 A CA 0.746 52.714 52.037 -0.116 0.000 0.712 86 A CB 0.153 19.070 19.000 -0.138 0.000 0.915 86 A HN 0.704 nan 8.150 nan 0.000 0.470 87 K N -0.076 120.242 120.400 -0.137 0.000 2.324 87 K HA 0.699 5.019 4.320 -0.000 0.000 0.253 87 K C -1.730 174.852 176.600 -0.030 0.000 0.932 87 K CA -0.240 56.008 56.287 -0.065 0.000 0.799 87 K CB 2.155 34.614 32.500 -0.070 0.000 1.154 87 K HN 0.245 nan 8.250 nan 0.000 0.425 88 I N 4.421 125.027 120.570 0.061 0.000 2.439 88 I HA 0.349 4.519 4.170 -0.000 0.000 0.283 88 I C -0.710 175.550 176.117 0.237 0.000 1.023 88 I CA -0.543 60.825 61.300 0.112 0.000 1.100 88 I CB 1.315 39.329 38.000 0.024 0.000 1.238 88 I HN 0.401 nan 8.210 nan 0.000 0.445 89 I N 6.689 127.412 120.570 0.255 0.000 2.359 89 I HA 0.317 4.487 4.170 -0.000 0.000 0.284 89 I C 0.043 176.356 176.117 0.328 0.000 1.018 89 I CA -0.623 60.845 61.300 0.281 0.000 1.173 89 I CB 0.815 38.982 38.000 0.278 0.000 1.326 89 I HN 0.455 nan 8.210 nan 0.000 0.462 90 K N 4.162 124.712 120.400 0.251 0.000 2.154 90 K HA 0.208 4.528 4.320 -0.000 0.000 0.264 90 K C 0.291 177.022 176.600 0.218 0.000 1.008 90 K CA -0.693 55.701 56.287 0.178 0.000 0.937 90 K CB 0.689 33.209 32.500 0.032 0.000 1.002 90 K HN 0.483 nan 8.250 nan 0.000 0.469 91 H N 4.564 123.620 119.070 -0.024 0.000 3.001 91 H HA -0.024 4.532 4.556 -0.000 0.000 0.334 91 H C -1.598 173.702 175.328 -0.047 0.000 1.034 91 H CA -0.905 54.952 56.048 -0.317 0.000 1.420 91 H CB 1.062 30.463 29.762 -0.601 0.000 1.405 91 H HN 0.438 nan 8.280 nan 0.000 0.593 92 P HA -0.123 nan 4.420 nan 0.000 0.218 92 P C 0.008 177.317 177.300 0.016 0.000 1.149 92 P CA 1.308 64.343 63.100 -0.108 0.000 0.817 92 P CB 0.271 31.901 31.700 -0.118 0.000 0.785 93 N N -0.876 117.921 118.700 0.161 0.000 2.295 93 N HA 0.085 4.825 4.740 -0.000 0.000 0.221 93 N C -0.053 175.591 175.510 0.223 0.000 1.129 93 N CA -0.517 52.661 53.050 0.214 0.000 0.836 93 N CB -0.552 38.063 38.487 0.213 0.000 1.040 93 N HN 0.061 nan 8.380 nan 0.000 0.494 94 F N 2.203 122.216 119.950 0.105 0.000 2.578 94 F HA 0.076 4.603 4.527 0.000 0.000 0.381 94 F C 0.209 176.011 175.800 0.002 0.000 1.069 94 F CA -0.884 57.133 58.000 0.029 0.000 1.231 94 F CB 0.349 39.362 39.000 0.023 0.000 1.086 94 F HN 0.015 nan 8.300 nan 0.000 0.564 95 D N 6.229 126.258 120.400 -0.617 0.000 2.381 95 D HA 0.187 4.827 4.640 -0.000 0.000 0.235 95 D C 1.038 176.734 176.300 -1.007 0.000 1.068 95 D CA -0.433 53.195 54.000 -0.619 0.000 0.832 95 D CB 0.994 41.611 40.800 -0.305 0.000 1.101 95 D HN 0.774 nan 8.370 nan 0.000 0.515 96 R N 3.448 123.382 120.500 -0.944 0.000 2.152 96 R HA -0.101 4.239 4.340 -0.000 0.000 0.232 96 R C 1.498 177.572 176.300 -0.377 0.000 1.117 96 R CA 0.837 56.528 56.100 -0.682 0.000 0.981 96 R CB 0.304 30.417 30.300 -0.312 0.000 0.870 96 R HN 0.229 nan 8.270 nan 0.000 0.451 97 K N -0.010 120.198 120.400 -0.320 0.000 2.098 97 K HA -0.038 4.282 4.320 -0.000 0.000 0.203 97 K C 1.626 178.061 176.600 -0.275 0.000 1.051 97 K CA 1.789 57.932 56.287 -0.240 0.000 0.957 97 K CB 0.113 32.502 32.500 -0.185 0.000 0.738 97 K HN 0.332 nan 8.250 nan 0.000 0.447 98 T N -1.454 112.930 114.554 -0.283 0.000 3.060 98 T HA 0.192 4.542 4.350 -0.000 0.000 0.249 98 T C 1.047 175.551 174.700 -0.326 0.000 1.079 98 T CA -0.098 61.826 62.100 -0.293 0.000 1.013 98 T CB -0.072 68.681 68.868 -0.193 0.000 0.975 98 T HN 0.274 nan 8.240 nan 0.000 0.518 99 L N 0.677 121.739 121.223 -0.269 0.000 3.865 99 L HA -0.169 4.171 4.340 -0.000 0.000 0.408 99 L C 0.023 176.943 176.870 0.084 0.000 1.209 99 L CA 0.044 54.856 54.840 -0.047 0.000 0.940 99 L CB -2.172 39.823 42.059 -0.107 0.000 1.971 99 L HN 0.441 nan 8.230 nan 0.000 0.899 100 N N 1.330 120.025 118.700 -0.008 0.000 2.529 100 N HA 0.261 5.001 4.740 -0.000 0.000 0.278 100 N C 0.547 176.126 175.510 0.115 0.000 1.146 100 N CA 0.615 53.699 53.050 0.057 0.000 0.980 100 N CB 0.454 38.938 38.487 -0.005 0.000 1.124 100 N HN 0.270 nan 8.380 nan 0.000 0.458 101 N N 0.539 119.304 118.700 0.109 0.000 2.756 101 N HA -0.214 4.526 4.740 -0.000 0.000 0.248 101 N C -1.605 173.943 175.510 0.062 0.000 1.062 101 N CA 0.438 53.477 53.050 -0.019 0.000 0.696 101 N CB -0.934 37.448 38.487 -0.175 0.000 0.946 101 N HN 0.590 nan 8.380 nan 0.000 0.548 102 D N 1.284 121.752 120.400 0.113 0.000 2.551 102 D HA 0.374 5.014 4.640 -0.000 0.000 0.223 102 D C -0.416 175.789 176.300 -0.158 0.000 1.144 102 D CA 0.119 54.158 54.000 0.065 0.000 1.025 102 D CB 0.050 40.999 40.800 0.250 0.000 1.085 102 D HN 0.475 nan 8.370 nan 0.000 0.506 103 I N 2.005 122.410 120.570 -0.275 0.000 2.802 103 I HA 0.466 4.636 4.170 -0.000 0.000 0.298 103 I C -1.752 174.319 176.117 -0.076 0.000 1.176 103 I CA -0.923 60.239 61.300 -0.231 0.000 1.025 103 I CB 1.839 39.549 38.000 -0.484 0.000 1.243 103 I HN 0.167 nan 8.210 nan 0.000 0.424 104 M N 7.311 126.958 119.600 0.079 0.000 2.531 104 M HA 0.557 5.037 4.480 -0.000 0.000 0.286 104 M C -2.303 174.162 176.300 0.274 0.000 1.232 104 M CA -0.634 54.786 55.300 0.200 0.000 0.877 104 M CB 2.347 34.998 32.600 0.086 0.000 1.726 104 M HN 0.546 nan 8.290 nan 0.000 0.463 105 L N 4.152 125.571 121.223 0.326 0.000 2.346 105 L HA 0.647 4.987 4.340 -0.000 0.000 0.274 105 L C -1.203 175.846 176.870 0.298 0.000 1.007 105 L CA -0.787 54.237 54.840 0.307 0.000 0.818 105 L CB 2.268 44.481 42.059 0.256 0.000 1.284 105 L HN 0.691 nan 8.230 nan 0.000 0.424 106 I N 3.069 123.784 120.570 0.242 0.000 2.418 106 I HA 0.297 4.467 4.170 -0.000 0.000 0.287 106 I C -0.323 175.695 176.117 -0.166 0.000 1.008 106 I CA -0.582 60.746 61.300 0.047 0.000 1.104 106 I CB 2.018 40.025 38.000 0.011 0.000 1.264 106 I HN 0.484 nan 8.210 nan 0.000 0.438 107 K N 7.367 127.441 120.400 -0.544 0.000 2.227 107 K HA 0.526 4.846 4.320 -0.000 0.000 0.280 107 K C -0.749 175.530 176.600 -0.535 0.000 1.041 107 K CA -0.539 55.092 56.287 -1.093 0.000 0.905 107 K CB 0.928 32.568 32.500 -1.432 0.000 1.068 107 K HN 0.553 nan 8.250 nan 0.000 0.470 108 L N 2.903 123.880 121.223 -0.410 0.000 2.453 108 L HA 0.056 4.396 4.340 -0.000 0.000 0.261 108 L C 1.617 178.368 176.870 -0.199 0.000 1.179 108 L CA -0.274 54.434 54.840 -0.220 0.000 0.813 108 L CB 1.260 43.235 42.059 -0.141 0.000 1.110 108 L HN 0.844 nan 8.230 nan 0.000 0.466 109 S N -0.897 114.726 115.700 -0.129 0.000 2.555 109 S HA 0.010 4.480 4.470 -0.000 0.000 0.230 109 S C 0.463 175.013 174.600 -0.084 0.000 0.978 109 S CA 0.160 58.297 58.200 -0.105 0.000 0.934 109 S CB -0.286 62.870 63.200 -0.073 0.000 0.766 109 S HN 0.722 nan 8.310 nan 0.000 0.533 110 S N 0.252 115.907 115.700 -0.076 0.000 2.547 110 S HA 0.583 5.053 4.470 -0.000 0.000 0.270 110 S C -3.456 171.115 174.600 -0.048 0.000 1.150 110 S CA -1.568 56.600 58.200 -0.053 0.000 0.850 110 S CB 1.202 64.381 63.200 -0.034 0.000 1.118 110 S HN 0.077 nan 8.310 nan 0.000 0.461 111 P HA 0.276 nan 4.420 nan 0.000 0.269 111 P C 0.109 177.408 177.300 -0.002 0.000 1.215 111 P CA -0.297 62.796 63.100 -0.012 0.000 0.780 111 P CB 0.413 32.116 31.700 0.004 0.000 0.898 112 V N -0.817 119.103 119.914 0.010 0.000 3.109 112 V HA 0.450 4.570 4.120 -0.000 0.000 0.317 112 V C 0.365 176.469 176.094 0.017 0.000 1.074 112 V CA -1.055 61.254 62.300 0.015 0.000 1.033 112 V CB 0.777 32.617 31.823 0.027 0.000 1.111 112 V HN 0.450 nan 8.190 nan 0.000 0.458 113 K N 1.880 122.288 120.400 0.013 0.000 2.273 113 K HA 0.468 4.788 4.320 -0.000 0.000 0.287 113 K C -0.826 175.786 176.600 0.020 0.000 1.089 113 K CA -0.461 55.833 56.287 0.012 0.000 0.909 113 K CB 0.286 32.787 32.500 0.001 0.000 1.123 113 K HN 0.727 nan 8.250 nan 0.000 0.473 114 L N 5.701 126.940 121.223 0.026 0.000 2.380 114 L HA 0.245 4.585 4.340 -0.000 0.000 0.273 114 L C 0.555 177.442 176.870 0.027 0.000 1.138 114 L CA -0.101 54.760 54.840 0.034 0.000 0.832 114 L CB 0.431 42.514 42.059 0.039 0.000 1.124 114 L HN 0.911 nan 8.230 nan 0.000 0.454 115 N N 1.895 120.612 118.700 0.029 0.000 3.575 115 N HA 0.228 4.968 4.740 -0.000 0.000 0.343 115 N C 0.401 175.925 175.510 0.024 0.000 1.574 115 N CA -0.193 52.870 53.050 0.021 0.000 0.832 115 N CB 0.971 39.466 38.487 0.013 0.000 2.151 115 N HN 0.351 nan 8.380 nan 0.000 0.552 116 A N 0.336 123.166 122.820 0.017 0.000 1.877 116 A HA -0.159 4.161 4.320 -0.000 0.000 0.216 116 A C 1.795 179.390 177.584 0.018 0.000 1.186 116 A CA 1.560 53.607 52.037 0.016 0.000 0.620 116 A CB -0.643 18.361 19.000 0.008 0.000 0.822 116 A HN 0.617 nan 8.150 nan 0.000 0.443 117 R N -0.676 119.833 120.500 0.015 0.000 2.317 117 R HA 0.265 4.605 4.340 -0.000 0.000 0.208 117 R C -0.629 175.688 176.300 0.028 0.000 0.914 117 R CA 0.219 56.328 56.100 0.015 0.000 1.060 117 R CB -0.886 29.422 30.300 0.013 0.000 1.015 117 R HN 0.245 nan 8.270 nan 0.000 0.498 118 V N 0.964 120.900 119.914 0.037 0.000 2.509 118 V HA 0.700 4.820 4.120 -0.000 0.000 0.289 118 V C -0.524 175.609 176.094 0.066 0.000 1.026 118 V CA -0.733 61.599 62.300 0.053 0.000 0.872 118 V CB 1.328 33.180 31.823 0.048 0.000 1.017 118 V HN 0.408 nan 8.190 nan 0.000 0.436 119 A N 3.118 125.994 122.820 0.094 0.000 2.593 119 A HA 0.886 5.206 4.320 -0.000 0.000 0.290 119 A C -0.276 177.401 177.584 0.155 0.000 1.126 119 A CA -0.605 51.496 52.037 0.108 0.000 0.695 119 A CB 1.858 20.921 19.000 0.105 0.000 1.290 119 A HN 0.479 nan 8.150 nan 0.000 0.414 120 T N 0.265 114.893 114.554 0.123 0.000 2.899 120 T HA 0.443 4.793 4.350 -0.000 0.000 0.295 120 T C -0.327 174.416 174.700 0.073 0.000 1.033 120 T CA 0.169 62.333 62.100 0.106 0.000 1.084 120 T CB 0.914 69.822 68.868 0.067 0.000 0.979 120 T HN 1.090 nan 8.240 nan 0.000 0.532 121 V N 2.342 122.244 119.914 -0.021 0.000 2.581 121 V HA 0.771 4.891 4.120 -0.000 0.000 0.303 121 V C 0.031 176.053 176.094 -0.119 0.000 1.041 121 V CA -0.910 61.266 62.300 -0.207 0.000 0.907 121 V CB 1.360 32.806 31.823 -0.629 0.000 0.994 121 V HN 1.094 nan 8.190 nan 0.000 0.442 122 A N 6.446 129.200 122.820 -0.109 0.000 2.445 122 A HA 0.554 4.874 4.320 -0.000 0.000 0.242 122 A C -0.118 177.428 177.584 -0.062 0.000 1.075 122 A CA -0.205 51.793 52.037 -0.065 0.000 0.777 122 A CB 0.049 19.017 19.000 -0.054 0.000 1.013 122 A HN 0.900 nan 8.150 nan 0.000 0.493 123 L N 2.917 124.119 121.223 -0.034 0.000 2.439 123 L HA 0.333 4.673 4.340 -0.000 0.000 0.261 123 L C -1.700 175.161 176.870 -0.014 0.000 1.153 123 L CA -1.805 53.026 54.840 -0.016 0.000 0.808 123 L CB 0.813 42.870 42.059 -0.003 0.000 1.126 123 L HN 0.534 nan 8.230 nan 0.000 0.460 124 P HA 0.115 nan 4.420 nan 0.000 0.275 124 P C -0.844 176.456 177.300 0.000 0.000 1.227 124 P CA -0.264 62.834 63.100 -0.002 0.000 0.781 124 P CB 1.168 32.873 31.700 0.009 0.000 0.906 128 c N 2.613 121.213 118.600 -0.001 0.000 2.499 128 c HA 0.785 5.355 4.570 -0.000 0.000 0.386 128 c C 1.483 175.569 174.090 -0.006 0.000 1.293 128 c CA 0.191 56.520 56.329 0.001 0.000 1.884 128 c CB -0.733 41.778 42.510 0.002 0.000 2.509 128 c HN 1.063 nan 8.230 nan 0.000 0.566 129 A N 7.155 129.968 122.820 -0.011 0.000 2.498 129 A HA 0.477 4.797 4.320 -0.000 0.000 0.239 129 A C -1.279 176.294 177.584 -0.018 0.000 1.068 129 A CA -0.441 51.585 52.037 -0.018 0.000 0.766 129 A CB -0.228 18.755 19.000 -0.029 0.000 1.003 129 A HN 0.786 nan 8.150 nan 0.000 0.497 133 G N 0.478 109.253 108.800 -0.041 0.000 2.232 133 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.226 133 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.226 133 G C 0.504 175.383 174.900 -0.034 0.000 0.996 133 G CA 0.533 45.613 45.100 -0.033 0.000 0.626 133 G HN 1.690 nan 8.290 nan 0.000 0.509 134 T N 2.970 117.500 114.554 -0.040 0.000 2.916 134 T HA 0.459 4.809 4.350 -0.000 0.000 0.303 134 T C 0.204 174.875 174.700 -0.049 0.000 1.025 134 T CA 0.226 62.303 62.100 -0.038 0.000 1.142 134 T CB 1.367 70.210 68.868 -0.041 0.000 0.947 134 T HN 0.259 nan 8.240 nan 0.000 0.544 135 Q N 1.275 121.056 119.800 -0.031 0.000 2.243 135 Q HA 0.431 4.771 4.340 -0.000 0.000 0.252 135 Q C -0.601 175.380 176.000 -0.031 0.000 0.909 135 Q CA -0.241 55.546 55.803 -0.027 0.000 0.922 135 Q CB 1.459 30.200 28.738 0.006 0.000 1.215 135 Q HN 0.738 nan 8.270 nan 0.000 0.427 136 c N 1.737 120.309 118.600 -0.045 0.000 2.913 136 c HA 0.671 5.241 4.570 -0.000 0.000 0.322 136 c C -0.641 173.437 174.090 -0.020 0.000 1.292 136 c CA -0.819 55.479 56.329 -0.051 0.000 1.649 136 c CB 1.602 44.045 42.510 -0.113 0.000 2.139 136 c HN 0.755 nan 8.230 nan 0.000 0.475 137 L N 2.002 123.222 121.223 -0.006 0.000 2.341 137 L HA 0.777 5.117 4.340 -0.000 0.000 0.278 137 L C -0.929 175.938 176.870 -0.005 0.000 1.005 137 L CA -0.087 54.765 54.840 0.019 0.000 0.818 137 L CB 0.730 42.825 42.059 0.061 0.000 1.259 137 L HN 0.605 nan 8.230 nan 0.000 0.418 138 I N 3.712 124.266 120.570 -0.027 0.000 2.530 138 I HA 0.718 4.888 4.170 -0.000 0.000 0.297 138 I C -0.321 175.757 176.117 -0.064 0.000 1.011 138 I CA -0.358 60.928 61.300 -0.024 0.000 1.107 138 I CB 2.145 40.138 38.000 -0.012 0.000 1.285 138 I HN 0.750 nan 8.210 nan 0.000 0.436 139 S N 2.613 118.268 115.700 -0.075 0.000 2.607 139 S HA 1.011 5.481 4.470 -0.000 0.000 0.273 139 S C -0.532 173.936 174.600 -0.220 0.000 1.148 139 S CA -0.746 57.334 58.200 -0.199 0.000 0.833 139 S CB 2.366 65.411 63.200 -0.258 0.000 1.130 139 S HN 1.190 nan 8.310 nan 0.000 0.470 140 G N -0.521 108.049 108.800 -0.383 0.000 2.321 140 G HA2 0.376 4.336 3.960 -0.000 0.000 0.298 140 G HA3 0.376 4.336 3.960 -0.000 0.000 0.298 140 G C -1.557 173.103 174.900 -0.400 0.000 1.385 140 G CA -0.853 44.045 45.100 -0.336 0.000 0.856 140 G HN 0.656 nan 8.290 nan 0.000 0.584 141 W N 1.334 122.529 121.300 -0.174 0.000 3.015 141 W HA 0.424 5.083 4.660 -0.000 0.000 0.429 141 W C 0.987 177.427 176.519 -0.132 0.000 0.976 141 W CA -0.200 56.981 57.345 -0.273 0.000 2.086 141 W CB 0.883 29.986 29.460 -0.596 0.000 1.125 141 W HN 0.808 nan 8.180 nan 0.000 0.721 142 G N 1.162 110.054 108.800 0.153 0.000 2.621 142 G HA2 -0.062 3.898 3.960 -0.000 0.000 0.271 142 G HA3 -0.062 3.898 3.960 -0.000 0.000 0.271 142 G C 0.031 174.998 174.900 0.112 0.000 1.236 142 G CA -0.484 44.723 45.100 0.178 0.000 0.958 142 G HN 0.001 nan 8.290 nan 0.000 0.512 143 N N -0.548 118.218 118.700 0.109 0.000 2.294 143 N HA -0.047 4.693 4.740 -0.000 0.000 0.263 143 N C 1.474 177.017 175.510 0.056 0.000 1.281 143 N CA 0.823 53.920 53.050 0.078 0.000 0.846 143 N CB 0.783 39.314 38.487 0.074 0.000 1.061 143 N HN 0.478 nan 8.380 nan 0.000 0.478 144 T N 1.069 115.648 114.554 0.042 0.000 3.122 144 T HA 0.261 4.611 4.350 -0.000 0.000 0.250 144 T C 0.656 175.375 174.700 0.032 0.000 1.067 144 T CA -0.125 61.994 62.100 0.031 0.000 0.966 144 T CB -0.326 68.554 68.868 0.020 0.000 1.002 144 T HN 0.290 nan 8.240 nan 0.000 0.542 145 L N 1.309 122.552 121.223 0.034 0.000 2.342 145 L HA 0.501 4.841 4.340 -0.000 0.000 0.271 145 L C 1.248 178.137 176.870 0.032 0.000 1.008 145 L CA -0.939 53.918 54.840 0.030 0.000 0.818 145 L CB 2.094 44.169 42.059 0.025 0.000 1.296 145 L HN 0.128 nan 8.230 nan 0.000 0.427 146 S N -1.126 114.593 115.700 0.032 0.000 2.593 146 S HA 0.064 4.534 4.470 -0.000 0.000 0.217 146 S C 0.499 175.114 174.600 0.024 0.000 0.966 146 S CA -0.166 58.054 58.200 0.034 0.000 0.914 146 S CB 0.121 63.346 63.200 0.041 0.000 0.776 146 S HN 0.521 nan 8.310 nan 0.000 0.523 147 S N -0.321 115.391 115.700 0.020 0.000 2.572 147 S HA 0.616 5.086 4.470 -0.000 0.000 0.274 147 S C 0.057 174.665 174.600 0.013 0.000 1.150 147 S CA 0.223 58.431 58.200 0.013 0.000 0.944 147 S CB 0.775 63.984 63.200 0.015 0.000 1.071 147 S HN 1.540 nan 8.310 nan 0.000 0.479 148 G N 1.669 110.475 108.800 0.009 0.000 2.693 148 G HA2 0.055 4.015 3.960 -0.000 0.000 0.226 148 G HA3 0.055 4.015 3.960 -0.000 0.000 0.226 148 G C -0.448 174.461 174.900 0.016 0.000 1.354 148 G CA -0.040 45.066 45.100 0.011 0.000 0.873 148 G HN 2.074 nan 8.290 nan 0.000 0.562 149 V N -2.160 117.765 119.914 0.018 0.000 2.925 149 V HA 0.925 5.045 4.120 -0.000 0.000 0.311 149 V C -0.503 175.606 176.094 0.026 0.000 1.104 149 V CA -0.283 62.032 62.300 0.026 0.000 0.954 149 V CB 2.098 33.938 31.823 0.028 0.000 1.022 149 V HN 2.024 nan 8.190 nan 0.000 0.427 150 N N 1.899 120.618 118.700 0.033 0.000 2.549 150 N HA 0.384 5.123 4.740 -0.000 0.000 0.290 150 N C -1.097 174.437 175.510 0.041 0.000 1.122 150 N CA -0.366 52.703 53.050 0.031 0.000 0.885 150 N CB 2.124 40.626 38.487 0.026 0.000 1.455 150 N HN 0.896 nan 8.380 nan 0.000 0.521 151 E N 3.534 123.762 120.200 0.046 0.000 2.200 151 E HA 0.322 4.672 4.350 -0.000 0.000 0.283 151 E C -2.085 174.545 176.600 0.051 0.000 1.015 151 E CA -1.692 54.745 56.400 0.061 0.000 0.819 151 E CB 1.201 30.945 29.700 0.074 0.000 1.081 151 E HN 0.490 nan 8.360 nan 0.000 0.397 152 P HA 0.120 nan 4.420 nan 0.000 0.279 152 P C -0.395 176.950 177.300 0.074 0.000 1.252 152 P CA -0.295 62.836 63.100 0.052 0.000 0.811 152 P CB 1.378 33.098 31.700 0.034 0.000 1.035 153 D N 0.112 120.542 120.400 0.051 0.000 2.183 153 D HA 0.072 4.712 4.640 -0.000 0.000 0.205 153 D C 0.664 177.028 176.300 0.106 0.000 0.962 153 D CA 0.976 55.002 54.000 0.043 0.000 0.849 153 D CB 0.347 41.153 40.800 0.010 0.000 0.978 153 D HN 0.284 nan 8.370 nan 0.000 0.488 154 L N 1.453 122.698 121.223 0.037 0.000 2.334 154 L HA 0.272 4.612 4.340 -0.000 0.000 0.275 154 L C -0.114 176.641 176.870 -0.191 0.000 1.036 154 L CA -1.107 53.651 54.840 -0.137 0.000 0.807 154 L CB 1.789 43.713 42.059 -0.224 0.000 1.231 154 L HN -0.101 nan 8.230 nan 0.000 0.438 155 L N 2.897 123.863 121.223 -0.428 0.000 2.540 155 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 155 L C -0.078 176.511 176.870 -0.468 0.000 1.212 155 L CA 0.724 55.088 54.840 -0.793 0.000 0.893 155 L CB 0.110 41.739 42.059 -0.716 0.000 1.138 155 L HN 0.501 nan 8.230 nan 0.000 0.491 156 Q N 3.942 123.457 119.800 -0.474 0.000 2.257 156 Q HA 0.462 4.802 4.340 -0.000 0.000 0.262 156 Q C -1.013 174.738 176.000 -0.415 0.000 0.997 156 Q CA -0.354 55.239 55.803 -0.350 0.000 0.873 156 Q CB 1.974 30.565 28.738 -0.244 0.000 1.312 156 Q HN 0.727 nan 8.270 nan 0.000 0.450 157 c N 1.606 119.865 118.600 -0.569 0.000 2.712 157 c HA 0.791 5.361 4.570 -0.000 0.000 0.308 157 c C -0.985 172.715 174.090 -0.651 0.000 1.201 157 c CA -0.581 55.347 56.329 -0.667 0.000 1.554 157 c CB 1.681 43.587 42.510 -1.008 0.000 2.117 157 c HN 0.774 nan 8.230 nan 0.000 0.480 158 L N 3.026 124.083 121.223 -0.276 0.000 2.493 158 L HA 0.577 4.917 4.340 -0.000 0.000 0.265 158 L C -1.498 175.437 176.870 0.107 0.000 0.954 158 L CA 0.152 54.978 54.840 -0.024 0.000 0.844 158 L CB 1.844 43.920 42.059 0.028 0.000 1.302 158 L HN 0.597 nan 8.230 nan 0.000 0.405 159 D N 4.832 125.378 120.400 0.243 0.000 2.274 159 D HA 0.724 5.364 4.640 -0.000 0.000 0.239 159 D C -0.689 175.745 176.300 0.224 0.000 1.104 159 D CA 0.086 54.207 54.000 0.203 0.000 0.840 159 D CB 2.008 42.939 40.800 0.219 0.000 1.100 159 D HN 0.774 nan 8.370 nan 0.000 0.477 160 A N 3.484 126.351 122.820 0.078 0.000 2.589 160 A HA 0.662 4.982 4.320 -0.000 0.000 0.296 160 A C -2.941 174.521 177.584 -0.203 0.000 1.062 160 A CA -1.230 50.749 52.037 -0.096 0.000 0.686 160 A CB 2.513 21.419 19.000 -0.157 0.000 1.282 160 A HN 0.259 nan 8.150 nan 0.000 0.404 161 P HA 0.502 nan 4.420 nan 0.000 0.285 161 P C -0.699 176.466 177.300 -0.225 0.000 1.269 161 P CA -0.582 62.393 63.100 -0.208 0.000 0.844 161 P CB 1.323 32.926 31.700 -0.160 0.000 1.094 162 L N 1.963 123.093 121.223 -0.154 0.000 2.331 162 L HA 0.266 4.606 4.340 -0.000 0.000 0.278 162 L C -0.058 176.750 176.870 -0.104 0.000 1.106 162 L CA -0.447 54.314 54.840 -0.133 0.000 0.824 162 L CB -0.045 41.954 42.059 -0.099 0.000 1.142 162 L HN 0.218 nan 8.230 nan 0.000 0.443 163 L N 6.033 127.203 121.223 -0.087 0.000 2.379 163 L HA 0.483 4.823 4.340 -0.000 0.000 0.269 163 L C -2.003 174.847 176.870 -0.033 0.000 1.084 163 L CA -2.133 52.670 54.840 -0.063 0.000 0.802 163 L CB 0.791 42.816 42.059 -0.056 0.000 1.175 163 L HN 0.479 nan 8.230 nan 0.000 0.448 164 P HA -0.055 nan 4.420 nan 0.000 0.264 164 P C -0.045 177.254 177.300 -0.001 0.000 1.183 164 P CA 0.031 63.125 63.100 -0.011 0.000 0.763 164 P CB 0.570 32.265 31.700 -0.009 0.000 0.807 165 Q N 3.798 123.601 119.800 0.006 0.000 2.135 165 Q HA -0.202 4.138 4.340 -0.000 0.000 0.204 165 Q C 2.020 178.032 176.000 0.021 0.000 0.981 165 Q CA 2.327 58.141 55.803 0.019 0.000 0.856 165 Q CB -1.015 27.735 28.738 0.020 0.000 0.902 165 Q HN 0.559 nan 8.270 nan 0.000 0.425 166 A N 0.370 123.197 122.820 0.012 0.000 1.908 166 A HA -0.218 4.102 4.320 -0.000 0.000 0.218 166 A C 1.711 179.299 177.584 0.005 0.000 1.181 166 A CA 1.911 53.954 52.037 0.010 0.000 0.627 166 A CB -0.701 18.302 19.000 0.004 0.000 0.818 166 A HN 0.428 nan 8.150 nan 0.000 0.445 167 D N -0.949 119.451 120.400 -0.001 0.000 2.144 167 D HA -0.112 4.528 4.640 -0.000 0.000 0.200 167 D C 1.916 178.209 176.300 -0.010 0.000 0.978 167 D CA 1.138 55.130 54.000 -0.013 0.000 0.833 167 D CB -0.802 39.987 40.800 -0.017 0.000 0.961 167 D HN 0.447 nan 8.370 nan 0.000 0.470 168 c N 1.017 119.628 118.600 0.018 0.000 2.436 168 c HA -0.115 4.455 4.570 -0.000 0.000 0.277 168 c C 2.477 176.625 174.090 0.097 0.000 1.241 168 c CA 0.889 57.256 56.329 0.063 0.000 1.721 168 c CB -0.855 41.697 42.510 0.069 0.000 2.043 168 c HN 0.331 nan 8.230 nan 0.000 0.472 169 E N 0.330 120.577 120.200 0.079 0.000 2.153 169 E HA -0.146 4.204 4.350 -0.000 0.000 0.194 169 E C 2.273 178.906 176.600 0.054 0.000 0.988 169 E CA 1.274 57.727 56.400 0.089 0.000 0.811 169 E CB -0.228 29.509 29.700 0.062 0.000 0.746 169 E HN 0.749 nan 8.360 nan 0.000 0.466 170 A N 0.717 123.542 122.820 0.008 0.000 1.969 170 A HA -0.115 4.205 4.320 -0.000 0.000 0.218 170 A C 2.264 179.798 177.584 -0.083 0.000 1.169 170 A CA 1.264 53.286 52.037 -0.026 0.000 0.635 170 A CB -0.154 18.825 19.000 -0.034 0.000 0.810 170 A HN 0.095 nan 8.150 nan 0.000 0.445 171 S N -1.725 113.879 115.700 -0.159 0.000 2.428 171 S HA 0.013 4.483 4.470 -0.000 0.000 0.230 171 S C -0.137 174.148 174.600 -0.526 0.000 1.014 171 S CA 0.687 58.639 58.200 -0.413 0.000 0.957 171 S CB -0.235 62.575 63.200 -0.650 0.000 0.784 171 S HN 0.601 nan 8.310 nan 0.000 0.499 172 Y N 0.902 121.226 120.300 0.040 0.000 2.511 172 Y HA 0.387 4.937 4.550 -0.000 0.000 0.356 172 Y C -2.930 173.021 175.900 0.084 0.000 1.002 172 Y CA -3.400 54.757 58.100 0.096 0.000 1.127 172 Y CB -0.179 38.400 38.460 0.198 0.000 1.137 172 Y HN 0.010 nan 8.280 nan 0.000 0.652 173 P HA 0.064 nan 4.420 nan 0.000 0.258 173 P C 1.059 178.420 177.300 0.102 0.000 1.172 173 P CA 1.620 64.775 63.100 0.092 0.000 0.762 173 P CB 0.542 32.268 31.700 0.044 0.000 0.764 174 G N 3.165 112.018 108.800 0.089 0.000 2.184 174 G HA2 -0.334 3.626 3.960 -0.000 0.000 0.264 174 G HA3 -0.334 3.626 3.960 -0.000 0.000 0.264 174 G C 0.812 175.761 174.900 0.081 0.000 0.975 174 G CA 0.452 45.593 45.100 0.069 0.000 0.642 174 G HN 0.548 nan 8.290 nan 0.000 0.536 175 K N -0.729 119.757 120.400 0.143 0.000 2.380 175 K HA 0.361 4.681 4.320 -0.000 0.000 0.198 175 K C 0.622 177.343 176.600 0.201 0.000 1.070 175 K CA -0.266 56.101 56.287 0.134 0.000 1.040 175 K CB 0.819 33.410 32.500 0.152 0.000 0.903 175 K HN 0.304 nan 8.250 nan 0.000 0.549 176 I N 3.099 123.795 120.570 0.211 0.000 2.325 176 I HA 0.063 4.233 4.170 -0.000 0.000 0.291 176 I C 0.888 177.083 176.117 0.130 0.000 1.019 176 I CA 0.044 61.463 61.300 0.199 0.000 1.302 176 I CB 0.580 38.684 38.000 0.174 0.000 1.401 176 I HN 0.134 nan 8.210 nan 0.000 0.485 177 T N 1.513 116.140 114.554 0.121 0.000 2.884 177 T HA 0.215 4.565 4.350 -0.000 0.000 0.277 177 T C 1.127 175.868 174.700 0.069 0.000 0.976 177 T CA -0.678 61.468 62.100 0.078 0.000 0.956 177 T CB 1.310 70.218 68.868 0.068 0.000 1.113 177 T HN 0.633 nan 8.240 nan 0.000 0.554 178 D N 0.148 120.574 120.400 0.043 0.000 2.309 178 D HA -0.140 4.500 4.640 -0.000 0.000 0.212 178 D C 0.799 177.121 176.300 0.036 0.000 0.968 178 D CA 0.569 54.586 54.000 0.028 0.000 0.882 178 D CB -0.362 40.440 40.800 0.003 0.000 0.918 178 D HN 0.432 nan 8.370 nan 0.000 0.503 179 N N -0.149 118.587 118.700 0.060 0.000 2.314 179 N HA 0.133 4.873 4.740 -0.000 0.000 0.200 179 N C 0.113 175.717 175.510 0.155 0.000 1.135 179 N CA 0.200 53.315 53.050 0.110 0.000 0.835 179 N CB 0.547 39.125 38.487 0.150 0.000 0.989 179 N HN 0.364 nan 8.380 nan 0.000 0.478 180 M N 0.137 119.811 119.600 0.124 0.000 2.530 180 M HA 0.422 4.902 4.480 -0.000 0.000 0.307 180 M C -0.966 175.387 176.300 0.088 0.000 1.161 180 M CA -0.761 54.611 55.300 0.120 0.000 0.903 180 M CB 3.456 36.139 32.600 0.138 0.000 1.711 180 M HN -0.331 nan 8.290 nan 0.000 0.451 181 V N 1.377 121.344 119.914 0.087 0.000 2.971 181 V HA 0.540 4.660 4.120 -0.000 0.000 0.309 181 V C -1.363 174.792 176.094 0.101 0.000 1.130 181 V CA -0.501 61.844 62.300 0.075 0.000 0.964 181 V CB 2.214 34.075 31.823 0.064 0.000 1.029 181 V HN 1.053 nan 8.190 nan 0.000 0.427 182 c N 4.740 123.380 118.600 0.068 0.000 2.365 182 c HA 0.782 5.352 4.570 -0.000 0.000 0.351 182 c C -0.073 174.042 174.090 0.042 0.000 1.240 182 c CA -0.501 55.883 56.329 0.092 0.000 2.062 182 c CB 0.944 43.490 42.510 0.060 0.000 2.387 182 c HN 0.666 nan 8.230 nan 0.000 0.537 183 V N 3.635 123.589 119.914 0.067 0.000 2.462 183 V HA 0.355 4.475 4.120 -0.000 0.000 0.288 183 V C -0.933 175.104 176.094 -0.095 0.000 1.020 183 V CA -0.247 61.962 62.300 -0.152 0.000 0.857 183 V CB 0.748 32.275 31.823 -0.493 0.000 1.013 183 V HN 0.691 nan 8.190 nan 0.000 0.431 184 F N 4.572 124.545 119.950 0.038 0.000 2.405 184 F HA 0.429 4.956 4.527 -0.000 0.000 0.355 184 F C 0.889 176.702 175.800 0.021 0.000 1.121 184 F CA -0.666 57.349 58.000 0.025 0.000 1.112 184 F CB 1.563 40.579 39.000 0.026 0.000 1.126 184 F HN 0.267 nan 8.300 nan 0.000 0.481 185 L N 2.546 123.851 121.223 0.137 0.000 2.362 185 L HA -0.098 4.242 4.340 -0.000 0.000 0.219 185 L C 1.714 178.637 176.870 0.088 0.000 1.134 185 L CA 1.400 56.286 54.840 0.076 0.000 0.807 185 L CB -0.999 41.080 42.059 0.035 0.000 0.927 185 L HN 0.548 nan 8.230 nan 0.000 0.447 186 E N -0.468 119.805 120.200 0.122 0.000 2.435 186 E HA 0.319 4.669 4.350 -0.000 0.000 0.195 186 E C 0.963 177.612 176.600 0.082 0.000 1.029 186 E CA 0.519 56.967 56.400 0.080 0.000 0.865 186 E CB -0.233 29.502 29.700 0.058 0.000 0.833 186 E HN 0.245 nan 8.360 nan 0.000 0.510 187 G N 1.963 110.840 108.800 0.128 0.000 3.396 187 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.682 187 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.682 187 G C -0.791 174.158 174.900 0.081 0.000 0.924 187 G CA -0.338 44.833 45.100 0.117 0.000 0.770 187 G HN 0.150 nan 8.290 nan 0.000 0.484 188 K N 0.566 121.021 120.400 0.092 0.000 7.012 188 K HA -0.063 4.257 4.320 -0.000 0.000 0.677 188 K C -0.224 176.516 176.600 0.235 0.000 2.516 188 K CA 1.726 58.096 56.287 0.139 0.000 1.841 188 K CB -0.048 32.523 32.500 0.119 0.000 1.900 188 K HN 1.120 nan 8.250 nan 0.000 0.293 189 D N -0.163 120.341 120.400 0.174 0.000 2.725 189 D HA 0.280 4.920 4.640 -0.000 0.000 0.292 189 D C -0.943 175.439 176.300 0.137 0.000 1.288 189 D CA 0.149 54.252 54.000 0.172 0.000 0.784 189 D CB 1.154 42.044 40.800 0.150 0.000 1.308 189 D HN 0.343 nan 8.370 nan 0.000 0.429 190 S N -0.463 115.328 115.700 0.151 0.000 2.686 190 S HA 0.782 5.252 4.470 -0.000 0.000 0.270 190 S C 0.103 174.755 174.600 0.086 0.000 1.194 190 S CA -0.483 57.789 58.200 0.119 0.000 0.990 190 S CB 1.452 64.750 63.200 0.164 0.000 1.029 190 S HN 0.752 nan 8.310 nan 0.000 0.560 191 c N -0.751 117.898 118.600 0.080 0.000 3.314 191 c HA 0.529 5.099 4.570 -0.000 0.000 0.344 191 c C -1.365 172.782 174.090 0.095 0.000 1.461 191 c CA -0.505 55.870 56.329 0.076 0.000 1.249 191 c CB 0.818 43.371 42.510 0.071 0.000 1.632 191 c HN 1.010 nan 8.230 nan 0.000 0.452 192 Q N 0.693 120.552 119.800 0.099 0.000 2.315 192 Q HA 0.420 4.760 4.340 -0.000 0.000 0.289 192 Q C 1.041 177.134 176.000 0.156 0.000 1.044 192 Q CA 2.249 58.129 55.803 0.128 0.000 0.920 192 Q CB 0.323 29.128 28.738 0.110 0.000 1.214 192 Q HN 1.528 nan 8.270 nan 0.000 0.392 193 G N 2.223 111.134 108.800 0.184 0.000 2.279 193 G HA2 -0.244 3.716 3.960 -0.000 0.000 0.223 193 G HA3 -0.244 3.716 3.960 -0.000 0.000 0.223 193 G C 0.549 175.624 174.900 0.291 0.000 1.015 193 G CA 0.168 45.417 45.100 0.248 0.000 0.621 193 G HN 0.646 nan 8.290 nan 0.000 0.506 194 D N 1.343 121.861 120.400 0.197 0.000 2.323 194 D HA 0.166 4.806 4.640 -0.000 0.000 0.209 194 D C 1.370 177.748 176.300 0.131 0.000 0.973 194 D CA 0.854 54.951 54.000 0.162 0.000 0.874 194 D CB -0.026 40.843 40.800 0.115 0.000 0.930 194 D HN 0.405 nan 8.370 nan 0.000 0.521 195 S N -0.198 115.576 115.700 0.123 0.000 2.642 195 S HA 0.214 4.684 4.470 -0.000 0.000 0.308 195 S C 1.636 176.223 174.600 -0.022 0.000 1.255 195 S CA 0.801 59.052 58.200 0.085 0.000 1.057 195 S CB 0.704 63.992 63.200 0.147 0.000 0.785 195 S HN 0.496 nan 8.310 nan 0.000 0.500 196 G N 2.295 111.072 108.800 -0.039 0.000 2.284 196 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.247 196 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.247 196 G C 0.496 175.414 174.900 0.029 0.000 1.012 196 G CA 0.161 45.229 45.100 -0.053 0.000 0.618 196 G HN 1.159 nan 8.290 nan 0.000 0.521 197 G N 0.976 109.818 108.800 0.071 0.000 2.553 197 G HA2 0.607 4.567 3.960 -0.000 0.000 0.278 197 G HA3 0.607 4.567 3.960 -0.000 0.000 0.278 197 G C -2.257 172.718 174.900 0.125 0.000 1.349 197 G CA -0.177 44.984 45.100 0.101 0.000 1.037 197 G HN 0.422 nan 8.290 nan 0.000 0.508 198 P HA 0.344 nan 4.420 nan 0.000 0.292 198 P C -0.742 176.613 177.300 0.092 0.000 1.283 198 P CA -0.347 62.836 63.100 0.137 0.000 0.835 198 P CB 1.884 33.732 31.700 0.246 0.000 1.017 199 V N 3.571 123.501 119.914 0.028 0.000 2.444 199 V HA 0.467 4.587 4.120 -0.000 0.000 0.294 199 V C -1.085 174.976 176.094 -0.054 0.000 1.022 199 V CA -0.723 61.541 62.300 -0.059 0.000 0.850 199 V CB 1.633 33.299 31.823 -0.262 0.000 0.992 199 V HN 0.196 nan 8.190 nan 0.000 0.426 200 V N 6.057 125.950 119.914 -0.035 0.000 2.417 200 V HA 0.556 4.676 4.120 -0.000 0.000 0.291 200 V C -0.131 175.935 176.094 -0.046 0.000 1.024 200 V CA -0.243 62.019 62.300 -0.063 0.000 0.861 200 V CB 1.499 33.279 31.823 -0.072 0.000 0.985 200 V HN 1.093 nan 8.190 nan 0.000 0.436 201 c N 4.560 123.128 118.600 -0.054 0.000 2.396 201 c HA 0.472 5.042 4.570 -0.000 0.000 0.321 201 c C 0.638 174.708 174.090 -0.034 0.000 1.233 201 c CA -1.188 55.117 56.329 -0.041 0.000 1.440 201 c CB 0.681 43.162 42.510 -0.048 0.000 2.110 201 c HN 0.976 nan 8.230 nan 0.000 0.473 202 N N 1.786 120.474 118.700 -0.020 0.000 2.716 202 N HA -0.217 4.523 4.740 -0.000 0.000 0.250 202 N C 1.052 176.548 175.510 -0.024 0.000 1.033 202 N CA 1.564 54.605 53.050 -0.015 0.000 0.727 202 N CB -1.017 37.461 38.487 -0.015 0.000 0.950 202 N HN 1.633 nan 8.380 nan 0.000 0.541 203 G N -1.021 107.760 108.800 -0.032 0.000 2.159 203 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.256 203 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.256 203 G C -0.033 174.813 174.900 -0.090 0.000 0.977 203 G CA 0.992 46.061 45.100 -0.052 0.000 0.652 203 G HN 0.622 nan 8.290 nan 0.000 0.531 210 Q N 2.349 122.131 119.800 -0.030 0.000 2.392 210 Q HA 0.544 4.884 4.340 -0.000 0.000 0.219 210 Q C 0.552 176.559 176.000 0.011 0.000 0.895 210 Q CA 0.883 56.679 55.803 -0.012 0.000 0.929 210 Q CB 1.693 30.407 28.738 -0.039 0.000 1.077 210 Q HN 0.792 nan 8.270 nan 0.000 0.532 211 G N -0.097 108.710 108.800 0.012 0.000 2.684 211 G HA2 0.662 4.622 3.960 -0.000 0.000 0.290 211 G HA3 0.662 4.622 3.960 -0.000 0.000 0.290 211 G C -1.488 173.488 174.900 0.125 0.000 1.425 211 G CA -0.583 44.561 45.100 0.074 0.000 0.822 211 G HN 0.015 nan 8.290 nan 0.000 0.482 212 I N 0.505 121.195 120.570 0.200 0.000 2.498 212 I HA 0.282 4.452 4.170 -0.000 0.000 0.290 212 I C 0.043 176.313 176.117 0.256 0.000 1.032 212 I CA -1.070 60.336 61.300 0.176 0.000 1.073 212 I CB 2.423 40.472 38.000 0.082 0.000 1.251 212 I HN 0.189 nan 8.210 nan 0.000 0.426 213 V N 5.043 125.102 119.914 0.242 0.000 2.509 213 V HA -0.025 4.095 4.120 -0.000 0.000 0.297 213 V C 0.804 176.909 176.094 0.017 0.000 1.014 213 V CA 0.799 63.137 62.300 0.064 0.000 1.127 213 V CB 0.697 32.594 31.823 0.125 0.000 0.925 213 V HN 0.976 nan 8.190 nan 0.000 0.480 214 S N 4.867 120.491 115.700 -0.127 0.000 3.249 214 S HA 0.362 4.832 4.470 -0.000 0.000 0.237 214 S C -0.045 174.666 174.600 0.185 0.000 1.007 214 S CA 0.112 58.399 58.200 0.145 0.000 0.811 214 S CB 0.550 63.837 63.200 0.146 0.000 0.832 214 S HN 0.895 nan 8.310 nan 0.000 0.573 215 W N -0.300 120.878 121.300 -0.204 0.000 2.826 215 W HA 0.600 5.260 4.660 -0.000 0.000 0.410 215 W C -0.550 175.851 176.519 -0.197 0.000 1.128 215 W CA -0.442 56.792 57.345 -0.185 0.000 1.176 215 W CB 0.255 29.597 29.460 -0.198 0.000 1.475 215 W HN 0.596 nan 8.180 nan 0.000 0.588 216 G N -0.287 108.583 108.800 0.116 0.000 2.356 216 G HA2 0.418 4.378 3.960 -0.000 0.000 0.294 216 G HA3 0.418 4.378 3.960 -0.000 0.000 0.294 216 G C -2.700 172.397 174.900 0.329 0.000 1.423 216 G CA -0.770 44.321 45.100 -0.015 0.000 0.806 216 G HN 0.979 nan 8.290 nan 0.000 0.527 220 c N 0.775 119.400 118.600 0.041 0.000 3.246 220 c HA 0.748 5.318 4.570 -0.000 0.000 0.204 220 c C -0.436 173.703 174.090 0.082 0.000 1.879 220 c CA -0.317 56.053 56.329 0.067 0.000 1.318 220 c CB -2.090 40.452 42.510 0.053 0.000 2.288 220 c HN 0.560 nan 8.230 nan 0.000 0.530 221 L N 0.123 121.421 121.223 0.124 0.000 2.983 221 L HA 0.250 4.590 4.340 -0.000 0.000 0.249 221 L C -2.791 174.143 176.870 0.108 0.000 0.963 221 L CA -1.143 53.773 54.840 0.126 0.000 1.011 221 L CB 1.693 43.867 42.059 0.190 0.000 1.607 221 L HN -0.107 nan 8.230 nan 0.000 0.447 222 P HA -0.002 nan 4.420 nan 0.000 0.261 222 P C -0.328 176.991 177.300 0.032 0.000 1.165 222 P CA 0.733 63.867 63.100 0.056 0.000 0.759 222 P CB 0.251 31.976 31.700 0.042 0.000 0.772 223 D N 0.391 120.796 120.400 0.008 0.000 3.077 223 D HA -0.171 4.469 4.640 -0.000 0.000 0.217 223 D C -0.333 175.897 176.300 -0.116 0.000 1.162 223 D CA 1.040 55.008 54.000 -0.054 0.000 0.943 223 D CB -1.443 39.311 40.800 -0.076 0.000 1.122 223 D HN 0.501 nan 8.370 nan 0.000 0.413 224 N N 0.990 119.672 118.700 -0.031 0.000 2.791 224 N HA 0.172 4.912 4.740 -0.000 0.000 0.265 224 N C -2.510 173.074 175.510 0.123 0.000 1.580 224 N CA -0.689 52.357 53.050 -0.007 0.000 0.809 224 N CB 1.941 40.554 38.487 0.210 0.000 1.178 224 N HN 0.151 nan 8.380 nan 0.000 0.499 225 P HA 0.108 nan 4.420 nan 0.000 0.272 225 P C 0.534 177.925 177.300 0.151 0.000 1.240 225 P CA -0.010 63.160 63.100 0.117 0.000 0.791 225 P CB 1.135 32.873 31.700 0.063 0.000 0.978 226 G N -0.226 108.639 108.800 0.109 0.000 2.527 226 G HA2 0.439 4.399 3.960 -0.000 0.000 0.248 226 G HA3 0.439 4.399 3.960 -0.000 0.000 0.248 226 G C -0.544 174.217 174.900 -0.233 0.000 1.231 226 G CA -0.421 44.629 45.100 -0.083 0.000 0.838 226 G HN 0.504 nan 8.290 nan 0.000 0.570 227 V N 1.268 120.742 119.914 -0.732 0.000 2.769 227 V HA 0.845 4.965 4.120 -0.000 0.000 0.312 227 V C -1.532 174.092 176.094 -0.783 0.000 1.061 227 V CA -1.131 60.772 62.300 -0.663 0.000 0.931 227 V CB 1.496 32.695 31.823 -1.040 0.000 1.010 227 V HN 0.619 nan 8.190 nan 0.000 0.433 228 Y N 1.585 121.774 120.300 -0.184 0.000 2.499 228 Y HA 0.621 5.171 4.550 -0.000 0.000 0.347 228 Y C 0.765 176.667 175.900 0.004 0.000 0.987 228 Y CA -0.704 57.360 58.100 -0.060 0.000 1.044 228 Y CB 2.318 40.752 38.460 -0.042 0.000 1.245 228 Y HN 0.695 nan 8.280 nan 0.000 0.461 229 T N 2.446 117.096 114.554 0.159 0.000 2.870 229 T HA 0.077 4.427 4.350 -0.000 0.000 0.300 229 T C 0.009 174.808 174.700 0.165 0.000 0.989 229 T CA -0.601 61.581 62.100 0.136 0.000 1.139 229 T CB 0.239 69.130 68.868 0.039 0.000 0.920 229 T HN 0.373 nan 8.240 nan 0.000 0.537 230 K N 3.715 124.235 120.400 0.200 0.000 2.167 230 K HA 0.166 4.486 4.320 -0.000 0.000 0.275 230 K C 0.940 177.699 176.600 0.264 0.000 1.103 230 K CA -0.302 56.094 56.287 0.182 0.000 0.963 230 K CB -0.088 32.496 32.500 0.141 0.000 1.243 230 K HN 0.398 nan 8.250 nan 0.000 0.407 231 V N 3.391 123.428 119.914 0.206 0.000 2.594 231 V HA -0.290 3.830 4.120 -0.000 0.000 0.253 231 V C 2.159 178.395 176.094 0.236 0.000 1.069 231 V CA 1.672 64.122 62.300 0.249 0.000 1.082 231 V CB -0.938 30.963 31.823 0.130 0.000 0.680 231 V HN 0.983 nan 8.190 nan 0.000 0.469 232 c N -0.207 118.471 118.600 0.130 0.000 2.485 232 c HA 0.055 4.625 4.570 -0.000 0.000 0.283 232 c C 2.012 176.125 174.090 0.038 0.000 1.478 232 c CA 0.087 56.461 56.329 0.075 0.000 1.741 232 c CB -1.816 40.716 42.510 0.037 0.000 1.675 232 c HN 0.533 nan 8.230 nan 0.000 0.573 233 N N -0.192 118.512 118.700 0.006 0.000 2.412 233 N HA 0.097 4.837 4.740 -0.000 0.000 0.184 233 N C 0.387 175.649 175.510 -0.414 0.000 1.101 233 N CA 0.775 53.680 53.050 -0.240 0.000 0.881 233 N CB -0.241 37.974 38.487 -0.453 0.000 0.969 233 N HN 0.765 nan 8.380 nan 0.000 0.459 234 Y N -1.387 118.964 120.300 0.085 0.000 2.641 234 Y HA 0.279 4.829 4.550 -0.000 0.000 0.248 234 Y C 1.599 177.621 175.900 0.204 0.000 1.170 234 Y CA -0.248 57.956 58.100 0.174 0.000 1.201 234 Y CB 0.361 38.943 38.460 0.203 0.000 1.232 234 Y HN -0.203 nan 8.280 nan 0.000 0.537 235 V N 0.209 120.248 119.914 0.208 0.000 2.427 235 V HA -0.257 3.863 4.120 -0.000 0.000 0.248 235 V C 1.650 177.812 176.094 0.113 0.000 1.051 235 V CA 2.202 64.586 62.300 0.141 0.000 1.048 235 V CB -0.223 31.643 31.823 0.073 0.000 0.666 235 V HN 0.428 nan 8.190 nan 0.000 0.456 236 D N -0.984 119.485 120.400 0.115 0.000 2.097 236 D HA -0.241 4.399 4.640 -0.000 0.000 0.195 236 D C 1.817 178.198 176.300 0.134 0.000 0.989 236 D CA 1.577 55.631 54.000 0.090 0.000 0.827 236 D CB -0.356 40.496 40.800 0.086 0.000 0.966 236 D HN 0.647 nan 8.370 nan 0.000 0.456 237 W N 1.940 123.282 121.300 0.071 0.000 2.338 237 W HA -0.129 4.531 4.660 0.000 0.000 0.304 237 W C 2.152 178.698 176.519 0.045 0.000 1.212 237 W CA 1.109 58.511 57.345 0.095 0.000 1.264 237 W CB -0.451 29.155 29.460 0.244 0.000 1.142 237 W HN -0.145 nan 8.180 nan 0.000 0.512 238 I N 0.360 120.956 120.570 0.043 0.000 2.179 238 I HA -0.367 3.803 4.170 -0.000 0.000 0.242 238 I C 2.600 178.490 176.117 -0.379 0.000 1.088 238 I CA 1.784 62.925 61.300 -0.265 0.000 1.357 238 I CB -0.680 37.313 38.000 -0.011 0.000 1.051 238 I HN 0.092 nan 8.210 nan 0.000 0.409 239 Q N 0.364 120.037 119.800 -0.210 0.000 2.046 239 Q HA -0.220 4.120 4.340 -0.000 0.000 0.200 239 Q C 1.888 177.738 176.000 -0.250 0.000 0.975 239 Q CA 1.633 57.305 55.803 -0.218 0.000 0.836 239 Q CB -0.109 28.560 28.738 -0.114 0.000 0.896 239 Q HN 0.448 nan 8.270 nan 0.000 0.428 240 D N -0.076 120.200 120.400 -0.206 0.000 2.106 240 D HA -0.160 4.480 4.640 -0.000 0.000 0.191 240 D C 1.898 178.027 176.300 -0.286 0.000 0.997 240 D CA 1.813 55.699 54.000 -0.190 0.000 0.834 240 D CB -0.456 40.271 40.800 -0.122 0.000 0.956 240 D HN 0.215 nan 8.370 nan 0.000 0.448 241 T N 0.933 115.192 114.554 -0.491 0.000 2.777 241 T HA -0.046 4.304 4.350 -0.000 0.000 0.266 241 T C 2.242 176.610 174.700 -0.553 0.000 1.040 241 T CA 0.488 62.257 62.100 -0.552 0.000 1.141 241 T CB -0.173 68.127 68.868 -0.946 0.000 0.868 241 T HN 0.166 nan 8.240 nan 0.000 0.444 242 I N 1.279 121.389 120.570 -0.766 0.000 2.226 242 I HA -0.173 3.997 4.170 -0.000 0.000 0.245 242 I C 2.897 178.791 176.117 -0.373 0.000 1.100 242 I CA 1.065 61.778 61.300 -0.978 0.000 1.374 242 I CB -0.448 36.931 38.000 -1.035 0.000 1.057 242 I HN 0.203 nan 8.210 nan 0.000 0.413 243 A N 0.728 123.388 122.820 -0.266 0.000 1.873 243 A HA -0.079 4.241 4.320 -0.000 0.000 0.215 243 A C 2.449 179.994 177.584 -0.066 0.000 1.186 243 A CA 1.608 53.569 52.037 -0.126 0.000 0.616 243 A CB -0.776 18.155 19.000 -0.114 0.000 0.823 243 A HN 0.408 nan 8.150 nan 0.000 0.442 244 A N -0.893 121.879 122.820 -0.080 0.000 2.216 244 A HA 0.068 4.388 4.320 -0.000 0.000 0.214 244 A C 0.953 178.551 177.584 0.024 0.000 1.160 244 A CA 0.512 52.532 52.037 -0.028 0.000 0.725 244 A CB -0.296 18.680 19.000 -0.039 0.000 0.784 244 A HN 0.572 nan 8.150 nan 0.000 0.472 245 N N 0.000 118.740 118.700 0.067 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.169 53.050 0.198 0.000 0.885 245 N CB 0.000 38.709 38.487 0.369 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667