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 1dpo_1_A DATA FIRST_RESID 16 DATA SEQUENCE IVGGYTcQEN SVPYQVSLNX XSGYHFcGGS LINDQWVVSA AHcYKSRIQV DATA SEQUENCE RLXGEHNINV LEGNEQFVNA AKIIKHPNFD RKTLNNDIML IKLSSPVKLN DATA SEQUENCE ARVATVALPS XScAPXAGTQ cLISGWGNTL SSGVNEPDLL QcLDAPLLPQ DATA SEQUENCE ADcEASYPGK ITDNMVcVFL EGKDScQGDC 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 61.307 61.300 0.011 0.000 1.566 16 I CB 0.000 37.966 38.000 -0.057 0.000 1.214 17 V N 4.515 124.454 119.914 0.042 0.000 2.439 17 V HA 0.659 4.779 4.120 -0.000 0.000 0.282 17 V C 1.205 177.320 176.094 0.035 0.000 1.039 17 V CA 0.685 63.008 62.300 0.039 0.000 0.913 17 V CB 1.323 33.177 31.823 0.053 0.000 0.983 17 V HN 1.121 nan 8.190 nan 0.000 0.460 18 G N 3.611 112.424 108.800 0.021 0.000 2.153 18 G HA2 -0.161 3.799 3.960 -0.000 0.000 0.252 18 G HA3 -0.161 3.799 3.960 -0.000 0.000 0.252 18 G C 0.496 175.414 174.900 0.030 0.000 0.994 18 G CA 0.285 45.392 45.100 0.012 0.000 0.698 18 G HN 1.277 nan 8.290 nan 0.000 0.521 19 G N -0.674 108.141 108.800 0.025 0.000 2.695 19 G HA2 0.841 4.801 3.960 -0.000 0.000 0.213 19 G HA3 0.841 4.801 3.960 -0.000 0.000 0.213 19 G C -0.303 174.654 174.900 0.095 0.000 1.406 19 G CA -0.369 44.749 45.100 0.029 0.000 1.049 19 G HN 1.303 nan 8.290 nan 0.000 0.573 20 Y N -3.032 117.259 120.300 -0.015 0.000 2.581 20 Y HA 0.684 5.234 4.550 -0.000 0.000 0.345 20 Y C -0.144 175.746 175.900 -0.017 0.000 1.036 20 Y CA -1.394 56.698 58.100 -0.013 0.000 1.042 20 Y CB 0.633 39.087 38.460 -0.010 0.000 1.289 20 Y HN 0.415 nan 8.280 nan 0.000 0.471 21 T N 2.444 117.040 114.554 0.070 0.000 2.870 21 T HA 0.206 4.556 4.350 -0.000 0.000 0.300 21 T C -0.081 174.652 174.700 0.055 0.000 0.989 21 T CA -0.235 61.874 62.100 0.016 0.000 1.139 21 T CB -0.222 68.699 68.868 0.088 0.000 0.920 21 T HN 0.785 nan 8.240 nan 0.000 0.537 22 c N 4.139 122.716 118.600 -0.039 0.000 2.657 22 c HA 0.180 4.750 4.570 -0.000 0.000 0.404 22 c C 1.124 175.230 174.090 0.026 0.000 1.291 22 c CA -0.979 55.335 56.329 -0.025 0.000 2.218 22 c CB -0.140 42.300 42.510 -0.116 0.000 2.687 22 c HN 0.679 nan 8.230 nan 0.000 0.634 23 Q N 1.351 121.151 119.800 -0.000 0.000 2.421 23 Q HA 0.090 4.430 4.340 -0.000 0.000 0.255 23 Q C 0.291 176.105 176.000 -0.309 0.000 1.013 23 Q CA 0.276 56.019 55.803 -0.099 0.000 0.895 23 Q CB 0.290 28.998 28.738 -0.050 0.000 1.271 23 Q HN 0.779 nan 8.270 nan 0.000 0.460 24 E N 2.533 122.424 120.200 -0.516 0.000 2.585 24 E HA -0.177 4.173 4.350 -0.000 0.000 0.252 24 E C -0.277 176.133 176.600 -0.316 0.000 0.981 24 E CA 0.194 56.139 56.400 -0.758 0.000 0.943 24 E CB 0.067 29.469 29.700 -0.496 0.000 0.923 24 E HN 0.469 nan 8.360 nan 0.000 0.486 25 N N 2.361 120.935 118.700 -0.209 0.000 2.800 25 N HA -0.223 4.517 4.740 -0.000 0.000 0.250 25 N C 0.526 175.981 175.510 -0.092 0.000 1.078 25 N CA 1.216 54.216 53.050 -0.083 0.000 0.804 25 N CB -1.673 36.791 38.487 -0.039 0.000 1.135 25 N HN 0.555 nan 8.380 nan 0.000 0.565 26 S N -1.603 114.026 115.700 -0.118 0.000 2.603 26 S HA 0.200 4.670 4.470 -0.000 0.000 0.220 26 S C 0.694 175.225 174.600 -0.116 0.000 0.967 26 S CA 0.170 58.318 58.200 -0.086 0.000 0.920 26 S CB 0.550 63.712 63.200 -0.063 0.000 0.773 26 S HN 0.101 nan 8.310 nan 0.000 0.529 27 V N 3.495 123.284 119.914 -0.208 0.000 2.313 27 V HA 0.347 4.467 4.120 -0.000 0.000 0.262 27 V C -1.808 173.975 176.094 -0.519 0.000 1.011 27 V CA -1.421 60.607 62.300 -0.452 0.000 0.858 27 V CB 1.203 32.745 31.823 -0.469 0.000 1.104 27 V HN 0.217 nan 8.190 nan 0.000 0.456 28 P HA -0.088 nan 4.420 nan 0.000 0.233 28 P C 0.927 178.182 177.300 -0.075 0.000 1.167 28 P CA 0.857 63.879 63.100 -0.129 0.000 0.770 28 P CB 0.093 31.785 31.700 -0.014 0.000 0.837 29 Y N -1.253 119.076 120.300 0.048 0.000 2.482 29 Y HA 0.374 4.923 4.550 -0.000 0.000 0.270 29 Y C 1.145 177.089 175.900 0.072 0.000 1.152 29 Y CA -1.042 57.092 58.100 0.057 0.000 1.292 29 Y CB -1.196 37.291 38.460 0.045 0.000 1.070 29 Y HN -0.140 nan 8.280 nan 0.000 0.528 30 Q N 2.731 122.390 119.800 -0.234 0.000 2.286 30 Q HA 0.457 4.797 4.340 -0.000 0.000 0.257 30 Q C -0.455 175.645 176.000 0.167 0.000 0.941 30 Q CA -0.562 55.233 55.803 -0.013 0.000 0.912 30 Q CB 1.381 30.000 28.738 -0.200 0.000 1.192 30 Q HN 0.332 nan 8.270 nan 0.000 0.410 31 V N 0.724 120.770 119.914 0.220 0.000 3.046 31 V HA 0.847 4.967 4.120 -0.000 0.000 0.316 31 V C -0.640 175.622 176.094 0.281 0.000 1.104 31 V CA -0.732 61.699 62.300 0.218 0.000 1.006 31 V CB 1.923 33.814 31.823 0.114 0.000 1.058 31 V HN 0.752 nan 8.190 nan 0.000 0.440 32 S N 1.994 117.745 115.700 0.086 0.000 2.454 32 S HA 0.706 5.176 4.470 -0.000 0.000 0.306 32 S C -0.741 173.719 174.600 -0.233 0.000 1.100 32 S CA -0.742 57.438 58.200 -0.034 0.000 1.087 32 S CB 0.685 63.648 63.200 -0.395 0.000 1.019 32 S HN 0.787 nan 8.310 nan 0.000 0.480 33 L N 4.583 125.534 121.223 -0.454 0.000 2.289 33 L HA 0.530 4.870 4.340 -0.000 0.000 0.285 33 L C 0.307 176.666 176.870 -0.853 0.000 1.049 33 L CA -0.585 53.858 54.840 -0.662 0.000 0.804 33 L CB 1.311 42.801 42.059 -0.949 0.000 1.195 33 L HN 0.777 nan 8.230 nan 0.000 0.428 38 G N 0.532 109.176 108.800 -0.259 0.000 2.218 38 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.216 38 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.216 38 G C -0.226 174.734 174.900 0.100 0.000 0.994 38 G CA 0.611 45.686 45.100 -0.041 0.000 0.637 38 G HN 1.882 nan 8.290 nan 0.000 0.505 39 Y N -1.930 118.373 120.300 0.004 0.000 2.702 39 Y HA 0.690 5.240 4.550 0.000 0.000 0.336 39 Y C -0.389 175.548 175.900 0.061 0.000 1.203 39 Y CA -1.492 56.620 58.100 0.019 0.000 1.072 39 Y CB 0.241 38.723 38.460 0.037 0.000 1.327 39 Y HN 0.324 nan 8.280 nan 0.000 0.456 40 H N 2.717 121.805 119.070 0.031 0.000 2.929 40 H HA 0.165 4.721 4.556 -0.000 0.000 0.317 40 H C -0.608 174.789 175.328 0.116 0.000 1.031 40 H CA 0.882 56.872 56.048 -0.097 0.000 1.466 40 H CB 0.824 30.487 29.762 -0.164 0.000 1.482 40 H HN 0.877 nan 8.280 nan 0.000 0.561 41 F N 2.127 121.647 119.950 -0.717 0.000 2.880 41 F HA 0.406 4.933 4.527 -0.000 0.000 0.346 41 F C -0.523 175.042 175.800 -0.392 0.000 1.054 41 F CA -0.666 57.123 58.000 -0.352 0.000 1.151 41 F CB 0.187 39.102 39.000 -0.140 0.000 1.066 41 F HN 0.350 nan 8.300 nan 0.000 0.566 42 c N 0.339 118.204 118.600 -1.226 0.000 3.306 42 c HA 0.762 5.332 4.570 -0.000 0.000 0.335 42 c C 0.592 174.492 174.090 -0.318 0.000 1.382 42 c CA -0.462 55.542 56.329 -0.541 0.000 1.254 42 c CB 1.193 43.415 42.510 -0.480 0.000 1.555 42 c HN 0.700 nan 8.230 nan 0.000 0.463 43 G N -0.260 108.541 108.800 0.002 0.000 2.613 43 G HA2 0.842 4.802 3.960 -0.000 0.000 0.303 43 G HA3 0.842 4.802 3.960 -0.000 0.000 0.303 43 G C -0.301 174.617 174.900 0.030 0.000 1.312 43 G CA 0.166 45.343 45.100 0.129 0.000 1.036 43 G HN 1.504 nan 8.290 nan 0.000 0.513 44 G N -1.950 106.905 108.800 0.092 0.000 2.495 44 G HA2 0.526 4.486 3.960 -0.000 0.000 0.294 44 G HA3 0.526 4.486 3.960 -0.000 0.000 0.294 44 G C -1.430 173.557 174.900 0.145 0.000 1.397 44 G CA -0.271 44.878 45.100 0.082 0.000 0.790 44 G HN 0.920 nan 8.290 nan 0.000 0.486 45 S N -0.690 115.100 115.700 0.150 0.000 2.557 45 S HA 0.545 5.015 4.470 -0.000 0.000 0.291 45 S C -0.868 173.836 174.600 0.174 0.000 1.116 45 S CA -0.501 57.826 58.200 0.211 0.000 0.992 45 S CB 1.768 65.072 63.200 0.174 0.000 1.028 45 S HN 0.793 nan 8.310 nan 0.000 0.484 46 L N 4.652 125.996 121.223 0.202 0.000 2.313 46 L HA 0.479 4.819 4.340 -0.000 0.000 0.282 46 L C 0.506 177.459 176.870 0.140 0.000 1.092 46 L CA 0.240 55.178 54.840 0.164 0.000 0.831 46 L CB 0.210 42.365 42.059 0.161 0.000 1.159 46 L HN 0.829 nan 8.230 nan 0.000 0.442 47 I N 0.923 121.570 120.570 0.127 0.000 4.181 47 I HA 0.458 4.628 4.170 -0.000 0.000 0.331 47 I C -0.169 176.000 176.117 0.086 0.000 1.312 47 I CA -0.233 61.117 61.300 0.082 0.000 1.146 47 I CB 0.095 38.128 38.000 0.055 0.000 1.074 47 I HN 0.675 nan 8.210 nan 0.000 0.402 48 N N -0.099 118.680 118.700 0.132 0.000 3.020 48 N HA 0.098 4.838 4.740 -0.000 0.000 0.248 48 N C -0.120 175.476 175.510 0.143 0.000 1.480 48 N CA -0.096 53.031 53.050 0.128 0.000 0.874 48 N CB 0.307 38.866 38.487 0.120 0.000 1.433 48 N HN -0.005 nan 8.380 nan 0.000 0.530 49 D N -1.449 119.021 120.400 0.116 0.000 2.378 49 D HA -0.138 4.502 4.640 -0.000 0.000 0.222 49 D C 0.486 176.832 176.300 0.077 0.000 0.980 49 D CA 1.238 55.291 54.000 0.088 0.000 0.907 49 D CB 0.098 40.935 40.800 0.061 0.000 0.899 49 D HN 0.693 nan 8.370 nan 0.000 0.527 50 Q N -1.789 118.085 119.800 0.123 0.000 2.113 50 Q HA 0.210 4.550 4.340 -0.000 0.000 0.225 50 Q C -1.110 174.806 176.000 -0.140 0.000 0.786 50 Q CA -0.431 55.356 55.803 -0.027 0.000 0.989 50 Q CB 0.734 29.424 28.738 -0.079 0.000 1.174 50 Q HN 0.153 nan 8.270 nan 0.000 0.470 51 W N -0.322 120.981 121.300 0.005 0.000 3.032 51 W HA 0.592 5.252 4.660 -0.000 0.000 0.335 51 W C -0.941 175.587 176.519 0.015 0.000 1.154 51 W CA -0.618 56.727 57.345 0.001 0.000 1.204 51 W CB 1.628 31.079 29.460 -0.016 0.000 1.416 51 W HN -0.330 nan 8.180 nan 0.000 0.521 52 V N 2.978 123.054 119.914 0.270 0.000 2.823 52 V HA 0.570 4.690 4.120 -0.000 0.000 0.312 52 V C -0.997 175.211 176.094 0.191 0.000 1.072 52 V CA -1.185 61.224 62.300 0.181 0.000 0.937 52 V CB 1.996 33.882 31.823 0.104 0.000 1.013 52 V HN 0.301 nan 8.190 nan 0.000 0.430 53 V N 3.619 123.621 119.914 0.146 0.000 2.435 53 V HA 0.846 4.966 4.120 -0.000 0.000 0.290 53 V C 0.003 176.150 176.094 0.089 0.000 1.030 53 V CA 0.549 62.926 62.300 0.130 0.000 0.881 53 V CB 1.828 33.722 31.823 0.118 0.000 0.983 53 V HN 1.055 nan 8.190 nan 0.000 0.445 54 S N 4.497 120.235 115.700 0.065 0.000 2.998 54 S HA 0.904 5.374 4.470 -0.000 0.000 0.321 54 S C -0.543 174.024 174.600 -0.054 0.000 1.171 54 S CA 0.031 58.233 58.200 0.004 0.000 0.882 54 S CB 1.616 64.807 63.200 -0.015 0.000 1.301 54 S HN 1.407 nan 8.310 nan 0.000 0.629 55 A N 0.360 123.088 122.820 -0.153 0.000 2.312 55 A HA 0.792 5.112 4.320 -0.000 0.000 0.328 55 A C 1.003 178.381 177.584 -0.343 0.000 1.158 55 A CA 0.070 51.942 52.037 -0.274 0.000 0.821 55 A CB 0.736 19.412 19.000 -0.539 0.000 1.170 55 A HN 1.325 nan 8.150 nan 0.000 0.490 56 A N 0.879 123.420 122.820 -0.465 0.000 2.019 56 A HA -0.132 4.188 4.320 -0.000 0.000 0.219 56 A C 1.706 178.914 177.584 -0.627 0.000 1.164 56 A CA 1.707 53.322 52.037 -0.703 0.000 0.644 56 A CB -1.045 17.055 19.000 -1.500 0.000 0.805 56 A HN 1.073 nan 8.150 nan 0.000 0.449 57 H N -1.989 116.845 119.070 -0.393 0.000 2.543 57 H HA -0.076 4.481 4.556 0.000 0.000 0.286 57 H C 1.377 176.747 175.328 0.070 0.000 1.037 57 H CA 1.369 57.407 56.048 -0.017 0.000 1.250 57 H CB -0.668 29.191 29.762 0.161 0.000 1.373 57 H HN 0.420 nan 8.280 nan 0.000 0.580 58 c N 0.833 119.383 118.600 -0.083 0.000 2.626 58 c HA 0.091 4.661 4.570 -0.000 0.000 0.266 58 c C 0.851 175.049 174.090 0.180 0.000 1.317 58 c CA -0.758 55.640 56.329 0.114 0.000 1.716 58 c CB -2.134 40.389 42.510 0.020 0.000 1.819 58 c HN 0.516 nan 8.230 nan 0.000 0.578 59 Y N 3.178 123.474 120.300 -0.006 0.000 2.712 59 Y HA 0.239 4.789 4.550 -0.000 0.000 0.333 59 Y C 0.451 176.341 175.900 -0.017 0.000 1.225 59 Y CA 0.949 59.049 58.100 -0.000 0.000 1.499 59 Y CB 0.163 38.607 38.460 -0.026 0.000 1.288 59 Y HN 0.262 nan 8.280 nan 0.000 0.575 60 K N 2.349 122.224 120.400 -0.875 0.000 2.533 60 K HA 0.212 4.531 4.320 -0.000 0.000 0.272 60 K C 0.521 176.556 176.600 -0.941 0.000 0.985 60 K CA -0.151 55.705 56.287 -0.719 0.000 0.876 60 K CB 2.014 34.208 32.500 -0.509 0.000 1.452 60 K HN 0.587 nan 8.250 nan 0.000 0.439 61 S N 0.642 116.060 115.700 -0.471 0.000 2.423 61 S HA -0.026 4.444 4.470 -0.000 0.000 0.231 61 S C 0.517 174.992 174.600 -0.209 0.000 1.014 61 S CA 0.486 58.531 58.200 -0.260 0.000 0.965 61 S CB -0.008 63.143 63.200 -0.082 0.000 0.785 61 S HN 0.496 nan 8.310 nan 0.000 0.495 62 R N -0.305 120.068 120.500 -0.211 0.000 2.651 62 R HA 0.744 5.083 4.340 -0.000 0.000 0.278 62 R C -1.551 174.661 176.300 -0.148 0.000 1.010 62 R CA -0.487 55.525 56.100 -0.147 0.000 0.896 62 R CB 1.930 32.165 30.300 -0.108 0.000 1.211 62 R HN 0.214 nan 8.270 nan 0.000 0.456 63 I N 1.405 121.911 120.570 -0.105 0.000 2.692 63 I HA 0.228 4.398 4.170 -0.000 0.000 0.293 63 I C -0.888 175.182 176.117 -0.079 0.000 1.200 63 I CA -0.732 60.536 61.300 -0.054 0.000 1.036 63 I CB 2.643 40.636 38.000 -0.012 0.000 1.258 63 I HN 0.453 nan 8.210 nan 0.000 0.421 64 Q N 4.876 124.615 119.800 -0.102 0.000 2.290 64 Q HA 0.536 4.876 4.340 -0.000 0.000 0.259 64 Q C -1.524 174.374 176.000 -0.169 0.000 0.941 64 Q CA -0.655 55.067 55.803 -0.135 0.000 0.912 64 Q CB 2.137 30.765 28.738 -0.182 0.000 1.244 64 Q HN 0.512 nan 8.270 nan 0.000 0.441 65 V N 5.139 124.981 119.914 -0.119 0.000 2.461 65 V HA 0.363 4.483 4.120 -0.000 0.000 0.275 65 V C -0.069 175.981 176.094 -0.072 0.000 1.047 65 V CA -0.271 61.969 62.300 -0.099 0.000 0.955 65 V CB 1.123 32.917 31.823 -0.049 0.000 0.988 65 V HN 0.727 nan 8.190 nan 0.000 0.471 66 R N 5.180 125.620 120.500 -0.101 0.000 2.320 66 R HA 0.620 4.960 4.340 -0.000 0.000 0.319 66 R C -1.213 175.146 176.300 0.098 0.000 0.969 66 R CA -0.552 55.538 56.100 -0.018 0.000 0.857 66 R CB 1.189 31.299 30.300 -0.316 0.000 1.160 66 R HN 0.514 nan 8.270 nan 0.000 0.491 70 E N -0.164 120.172 120.200 0.226 0.000 2.283 70 E HA 0.524 4.874 4.350 -0.000 0.000 0.271 70 E C 0.292 177.160 176.600 0.447 0.000 1.031 70 E CA -0.442 56.117 56.400 0.265 0.000 0.868 70 E CB 2.320 32.097 29.700 0.130 0.000 1.094 70 E HN 0.305 nan 8.360 nan 0.000 0.401 71 H N 1.852 121.083 119.070 0.268 0.000 2.286 71 H HA 0.161 4.717 4.556 0.000 0.000 0.163 71 H C -0.138 175.392 175.328 0.337 0.000 1.015 71 H CA 0.202 56.416 56.048 0.277 0.000 1.107 71 H CB 0.156 29.996 29.762 0.130 0.000 1.050 71 H HN 0.453 nan 8.280 nan 0.000 0.360 72 N N 1.217 119.960 118.700 0.072 0.000 2.401 72 N HA 0.113 4.853 4.740 -0.000 0.000 0.255 72 N C 1.337 176.831 175.510 -0.026 0.000 1.110 72 N CA 0.188 53.234 53.050 -0.007 0.000 0.949 72 N CB 0.461 38.951 38.487 0.004 0.000 1.110 72 N HN 0.519 nan 8.380 nan 0.000 0.490 73 I N 0.563 121.030 120.570 -0.171 0.000 3.176 73 I HA 0.032 4.202 4.170 -0.000 0.000 0.275 73 I C 0.359 176.389 176.117 -0.145 0.000 1.298 73 I CA 0.569 61.676 61.300 -0.321 0.000 1.445 73 I CB -0.093 37.468 38.000 -0.731 0.000 1.075 73 I HN 0.429 nan 8.210 nan 0.000 0.482 74 N N 0.828 119.485 118.700 -0.073 0.000 2.187 74 N HA 0.277 5.017 4.740 -0.000 0.000 0.212 74 N C -0.394 175.119 175.510 0.004 0.000 1.152 74 N CA 0.222 53.255 53.050 -0.028 0.000 0.872 74 N CB 1.901 40.375 38.487 -0.022 0.000 1.025 74 N HN 0.166 nan 8.380 nan 0.000 0.514 75 V N 1.562 121.485 119.914 0.014 0.000 2.709 75 V HA 0.378 4.498 4.120 -0.000 0.000 0.308 75 V C -0.082 176.036 176.094 0.040 0.000 1.062 75 V CA -0.787 61.529 62.300 0.027 0.000 0.901 75 V CB 2.887 34.726 31.823 0.026 0.000 1.003 75 V HN -0.011 nan 8.190 nan 0.000 0.425 76 L N 4.019 125.261 121.223 0.032 0.000 2.325 76 L HA 0.362 4.702 4.340 -0.000 0.000 0.284 76 L C 1.011 177.887 176.870 0.011 0.000 1.089 76 L CA 0.197 55.045 54.840 0.014 0.000 0.836 76 L CB 0.523 42.575 42.059 -0.012 0.000 1.184 76 L HN 0.758 nan 8.230 nan 0.000 0.444 77 E N 2.213 122.426 120.200 0.022 0.000 2.481 77 E HA 0.135 4.485 4.350 -0.000 0.000 0.198 77 E C 1.320 177.925 176.600 0.009 0.000 1.027 77 E CA 0.452 56.871 56.400 0.030 0.000 0.900 77 E CB 0.616 30.358 29.700 0.071 0.000 0.993 77 E HN 1.011 nan 8.360 nan 0.000 0.482 78 G N 1.443 110.231 108.800 -0.020 0.000 2.211 78 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.201 78 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.201 78 G C 0.646 175.523 174.900 -0.038 0.000 0.997 78 G CA -0.069 45.011 45.100 -0.033 0.000 0.652 78 G HN 0.190 nan 8.290 nan 0.000 0.500 79 N N 0.638 119.322 118.700 -0.027 0.000 2.170 79 N HA 0.180 4.920 4.740 -0.000 0.000 0.222 79 N C 0.058 175.547 175.510 -0.035 0.000 1.218 79 N CA 0.090 53.127 53.050 -0.022 0.000 0.889 79 N CB 0.826 39.320 38.487 0.010 0.000 1.083 79 N HN 0.517 nan 8.380 nan 0.000 0.520 80 E N 1.302 121.451 120.200 -0.085 0.000 2.398 80 E HA 0.132 4.482 4.350 -0.000 0.000 0.263 80 E C -0.166 176.307 176.600 -0.211 0.000 1.046 80 E CA 0.512 56.834 56.400 -0.131 0.000 0.908 80 E CB 0.704 30.189 29.700 -0.360 0.000 0.963 80 E HN 0.085 nan 8.360 nan 0.000 0.431 81 Q N 1.704 121.457 119.800 -0.079 0.000 2.304 81 Q HA 0.421 4.761 4.340 -0.000 0.000 0.270 81 Q C -1.267 174.837 176.000 0.174 0.000 1.035 81 Q CA -0.652 55.122 55.803 -0.048 0.000 0.781 81 Q CB 1.396 30.138 28.738 0.007 0.000 1.261 81 Q HN 0.347 nan 8.270 nan 0.000 0.444 82 F N 1.697 121.629 119.950 -0.031 0.000 2.449 82 F HA 0.564 5.091 4.527 0.000 0.000 0.342 82 F C -0.233 175.542 175.800 -0.042 0.000 1.127 82 F CA -1.325 56.650 58.000 -0.042 0.000 0.975 82 F CB 1.483 40.455 39.000 -0.047 0.000 1.146 82 F HN 0.163 nan 8.300 nan 0.000 0.444 83 V N 3.202 123.193 119.914 0.129 0.000 2.686 83 V HA 0.339 4.459 4.120 -0.000 0.000 0.306 83 V C -0.241 175.848 176.094 -0.009 0.000 1.065 83 V CA -1.336 60.989 62.300 0.042 0.000 0.894 83 V CB 2.155 33.988 31.823 0.016 0.000 1.004 83 V HN 0.654 nan 8.190 nan 0.000 0.424 84 N N 1.715 120.400 118.700 -0.025 0.000 2.508 84 N HA 0.520 5.260 4.740 -0.000 0.000 0.264 84 N C 0.122 175.588 175.510 -0.074 0.000 1.216 84 N CA -0.234 52.785 53.050 -0.052 0.000 0.943 84 N CB 0.958 39.416 38.487 -0.048 0.000 1.113 84 N HN 0.927 nan 8.380 nan 0.000 0.447 85 A N 0.989 123.759 122.820 -0.083 0.000 2.454 85 A HA 0.421 4.741 4.320 -0.000 0.000 0.260 85 A C 0.823 178.344 177.584 -0.105 0.000 1.106 85 A CA -0.241 51.735 52.037 -0.102 0.000 0.780 85 A CB 0.306 19.253 19.000 -0.089 0.000 1.044 85 A HN 0.844 nan 8.150 nan 0.000 0.498 86 A N 3.264 126.001 122.820 -0.138 0.000 1.901 86 A HA 0.244 4.564 4.320 -0.000 0.000 0.210 86 A C 1.001 178.520 177.584 -0.109 0.000 1.208 86 A CA 0.860 52.824 52.037 -0.121 0.000 0.644 86 A CB 0.079 18.991 19.000 -0.146 0.000 0.863 86 A HN 0.707 nan 8.150 nan 0.000 0.454 87 K N -0.315 119.998 120.400 -0.145 0.000 2.316 87 K HA 0.698 5.018 4.320 -0.000 0.000 0.251 87 K C -1.699 174.891 176.600 -0.016 0.000 0.934 87 K CA -0.293 55.956 56.287 -0.063 0.000 0.802 87 K CB 2.203 34.660 32.500 -0.071 0.000 1.171 87 K HN 0.222 nan 8.250 nan 0.000 0.426 88 I N 4.140 124.760 120.570 0.084 0.000 2.439 88 I HA 0.348 4.518 4.170 -0.000 0.000 0.283 88 I C -0.740 175.522 176.117 0.241 0.000 1.023 88 I CA -0.500 60.892 61.300 0.154 0.000 1.100 88 I CB 1.196 39.267 38.000 0.118 0.000 1.238 88 I HN 0.396 nan 8.210 nan 0.000 0.445 89 I N 6.559 127.275 120.570 0.243 0.000 2.405 89 I HA 0.320 4.490 4.170 -0.000 0.000 0.280 89 I C -0.066 176.226 176.117 0.290 0.000 1.027 89 I CA -0.702 60.748 61.300 0.250 0.000 1.161 89 I CB 0.937 39.085 38.000 0.248 0.000 1.300 89 I HN 0.460 nan 8.210 nan 0.000 0.463 90 K N 3.991 124.499 120.400 0.181 0.000 2.258 90 K HA 0.183 4.503 4.320 -0.000 0.000 0.264 90 K C 0.353 177.058 176.600 0.176 0.000 1.007 90 K CA -0.597 55.752 56.287 0.103 0.000 0.941 90 K CB 0.575 33.042 32.500 -0.055 0.000 0.966 90 K HN 0.449 nan 8.250 nan 0.000 0.480 91 H N 4.251 123.279 119.070 -0.071 0.000 3.001 91 H HA -0.021 4.535 4.556 -0.000 0.000 0.334 91 H C -1.586 173.707 175.328 -0.059 0.000 1.034 91 H CA -1.129 54.712 56.048 -0.344 0.000 1.420 91 H CB 1.044 30.406 29.762 -0.668 0.000 1.405 91 H HN 0.444 nan 8.280 nan 0.000 0.593 92 P HA -0.112 nan 4.420 nan 0.000 0.221 92 P C 0.009 177.383 177.300 0.124 0.000 1.145 92 P CA 1.298 64.391 63.100 -0.011 0.000 0.795 92 P CB 0.278 31.956 31.700 -0.037 0.000 0.775 93 N N -1.304 117.603 118.700 0.345 0.000 2.273 93 N HA 0.096 4.836 4.740 -0.000 0.000 0.231 93 N C -0.134 175.488 175.510 0.186 0.000 1.134 93 N CA -0.607 52.578 53.050 0.225 0.000 0.856 93 N CB -0.270 38.333 38.487 0.193 0.000 1.068 93 N HN 0.005 nan 8.380 nan 0.000 0.510 94 F N 2.420 122.409 119.950 0.064 0.000 2.608 94 F HA 0.012 4.539 4.527 0.000 0.000 0.380 94 F C 0.333 176.123 175.800 -0.016 0.000 1.083 94 F CA -0.505 57.490 58.000 -0.009 0.000 1.266 94 F CB 0.418 39.415 39.000 -0.006 0.000 1.076 94 F HN 0.035 nan 8.300 nan 0.000 0.574 95 D N 6.576 126.558 120.400 -0.697 0.000 2.440 95 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 95 D C 0.826 176.483 176.300 -1.072 0.000 1.084 95 D CA -0.410 53.190 54.000 -0.667 0.000 0.843 95 D CB 0.941 41.545 40.800 -0.326 0.000 1.097 95 D HN 0.622 nan 8.370 nan 0.000 0.531 96 R N 2.695 122.573 120.500 -1.035 0.000 2.193 96 R HA -0.104 4.236 4.340 -0.000 0.000 0.229 96 R C 1.059 177.132 176.300 -0.379 0.000 1.110 96 R CA 1.036 56.712 56.100 -0.706 0.000 0.988 96 R CB 0.290 30.438 30.300 -0.254 0.000 0.871 96 R HN 0.431 nan 8.270 nan 0.000 0.458 97 K N -1.191 119.007 120.400 -0.337 0.000 2.242 97 K HA 0.016 4.336 4.320 -0.000 0.000 0.200 97 K C 1.758 178.183 176.600 -0.293 0.000 1.050 97 K CA 1.268 57.403 56.287 -0.252 0.000 0.981 97 K CB -0.118 32.270 32.500 -0.187 0.000 0.795 97 K HN 0.130 nan 8.250 nan 0.000 0.477 98 T N -1.356 113.016 114.554 -0.304 0.000 3.022 98 T HA 0.278 4.628 4.350 -0.000 0.000 0.250 98 T C 0.807 175.303 174.700 -0.339 0.000 1.060 98 T CA -0.288 61.628 62.100 -0.307 0.000 1.013 98 T CB -0.288 68.463 68.868 -0.195 0.000 0.982 98 T HN 0.138 nan 8.240 nan 0.000 0.508 99 L N -0.018 121.030 121.223 -0.293 0.000 4.496 99 L HA -0.179 4.161 4.340 -0.000 0.000 0.419 99 L C 0.200 177.117 176.870 0.077 0.000 1.139 99 L CA 0.143 54.937 54.840 -0.076 0.000 0.975 99 L CB -2.472 39.546 42.059 -0.068 0.000 2.099 99 L HN 0.373 nan 8.230 nan 0.000 0.818 100 N N 1.669 120.356 118.700 -0.023 0.000 2.492 100 N HA 0.151 4.891 4.740 -0.000 0.000 0.260 100 N C 0.608 176.173 175.510 0.092 0.000 1.215 100 N CA 1.015 54.093 53.050 0.046 0.000 0.923 100 N CB 0.221 38.699 38.487 -0.014 0.000 1.092 100 N HN 0.290 nan 8.380 nan 0.000 0.448 101 N N 0.203 118.953 118.700 0.083 0.000 2.756 101 N HA -0.219 4.521 4.740 -0.000 0.000 0.248 101 N C -1.576 173.945 175.510 0.018 0.000 1.062 101 N CA 0.458 53.462 53.050 -0.076 0.000 0.696 101 N CB -0.960 37.358 38.487 -0.280 0.000 0.946 101 N HN 0.576 nan 8.380 nan 0.000 0.548 102 D N 1.251 121.710 120.400 0.098 0.000 2.508 102 D HA 0.383 5.023 4.640 -0.000 0.000 0.224 102 D C -0.426 175.772 176.300 -0.170 0.000 1.171 102 D CA 0.184 54.236 54.000 0.086 0.000 1.006 102 D CB 0.036 41.013 40.800 0.295 0.000 1.073 102 D HN 0.470 nan 8.370 nan 0.000 0.513 103 I N 2.370 122.763 120.570 -0.295 0.000 2.752 103 I HA 0.434 4.604 4.170 -0.000 0.000 0.295 103 I C -1.797 174.245 176.117 -0.125 0.000 1.219 103 I CA -0.825 60.312 61.300 -0.273 0.000 1.030 103 I CB 1.721 39.400 38.000 -0.535 0.000 1.259 103 I HN 0.187 nan 8.210 nan 0.000 0.423 104 M N 7.366 126.997 119.600 0.052 0.000 2.465 104 M HA 0.549 5.029 4.480 -0.000 0.000 0.284 104 M C -2.293 174.167 176.300 0.267 0.000 1.212 104 M CA -0.558 54.857 55.300 0.192 0.000 0.910 104 M CB 2.354 34.983 32.600 0.048 0.000 1.725 104 M HN 0.512 nan 8.290 nan 0.000 0.477 105 L N 4.204 125.623 121.223 0.325 0.000 2.346 105 L HA 0.665 5.005 4.340 -0.000 0.000 0.274 105 L C -1.209 175.845 176.870 0.306 0.000 1.007 105 L CA -0.777 54.249 54.840 0.311 0.000 0.818 105 L CB 2.267 44.486 42.059 0.267 0.000 1.284 105 L HN 0.664 nan 8.230 nan 0.000 0.424 106 I N 2.888 123.622 120.570 0.274 0.000 2.410 106 I HA 0.311 4.481 4.170 -0.000 0.000 0.286 106 I C -0.382 175.645 176.117 -0.150 0.000 1.009 106 I CA -0.563 60.779 61.300 0.069 0.000 1.111 106 I CB 1.932 39.948 38.000 0.027 0.000 1.262 106 I HN 0.475 nan 8.210 nan 0.000 0.443 107 K N 7.343 127.411 120.400 -0.554 0.000 2.211 107 K HA 0.536 4.856 4.320 -0.000 0.000 0.275 107 K C -0.698 175.570 176.600 -0.553 0.000 1.024 107 K CA -0.567 55.023 56.287 -1.161 0.000 0.887 107 K CB 0.965 32.527 32.500 -1.563 0.000 1.084 107 K HN 0.558 nan 8.250 nan 0.000 0.463 108 L N 3.113 124.071 121.223 -0.442 0.000 2.452 108 L HA 0.025 4.365 4.340 -0.000 0.000 0.267 108 L C 1.744 178.488 176.870 -0.211 0.000 1.188 108 L CA -0.214 54.484 54.840 -0.237 0.000 0.821 108 L CB 1.197 43.166 42.059 -0.150 0.000 1.102 108 L HN 0.858 nan 8.230 nan 0.000 0.470 109 S N -0.274 115.345 115.700 -0.135 0.000 2.447 109 S HA -0.041 4.429 4.470 -0.000 0.000 0.233 109 S C 0.643 175.191 174.600 -0.087 0.000 1.006 109 S CA 0.395 58.532 58.200 -0.106 0.000 0.957 109 S CB -0.184 62.972 63.200 -0.074 0.000 0.773 109 S HN 0.753 nan 8.310 nan 0.000 0.507 110 S N 0.116 115.770 115.700 -0.076 0.000 2.579 110 S HA 0.720 5.190 4.470 -0.000 0.000 0.272 110 S C -3.536 171.034 174.600 -0.050 0.000 1.141 110 S CA -1.769 56.399 58.200 -0.054 0.000 0.843 110 S CB 1.308 64.488 63.200 -0.033 0.000 1.122 110 S HN 0.032 nan 8.310 nan 0.000 0.468 111 P HA 0.319 nan 4.420 nan 0.000 0.271 111 P C 0.050 177.349 177.300 -0.002 0.000 1.218 111 P CA -0.558 62.535 63.100 -0.013 0.000 0.780 111 P CB 0.435 32.138 31.700 0.004 0.000 0.901 112 V N -0.048 119.873 119.914 0.011 0.000 3.036 112 V HA 0.399 4.519 4.120 -0.000 0.000 0.308 112 V C 0.203 176.308 176.094 0.019 0.000 1.070 112 V CA -0.643 61.667 62.300 0.018 0.000 1.056 112 V CB 0.619 32.461 31.823 0.031 0.000 1.084 112 V HN 0.265 nan 8.190 nan 0.000 0.471 113 K N 2.718 123.128 120.400 0.015 0.000 2.267 113 K HA 0.462 4.782 4.320 -0.000 0.000 0.282 113 K C -0.748 175.864 176.600 0.021 0.000 1.078 113 K CA -0.277 56.018 56.287 0.013 0.000 0.903 113 K CB 0.902 33.405 32.500 0.005 0.000 1.111 113 K HN 0.627 nan 8.250 nan 0.000 0.475 114 L N 4.914 126.152 121.223 0.026 0.000 2.380 114 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 114 L C 0.763 177.649 176.870 0.026 0.000 1.138 114 L CA 0.034 54.894 54.840 0.033 0.000 0.832 114 L CB 0.193 42.275 42.059 0.039 0.000 1.124 114 L HN 0.822 nan 8.230 nan 0.000 0.454 115 N N 1.625 120.343 118.700 0.029 0.000 3.364 115 N HA 0.310 5.050 4.740 -0.000 0.000 0.294 115 N C 0.218 175.743 175.510 0.025 0.000 1.562 115 N CA -0.397 52.665 53.050 0.021 0.000 0.862 115 N CB 1.393 39.888 38.487 0.013 0.000 1.691 115 N HN 0.363 nan 8.380 nan 0.000 0.572 116 A N 0.164 122.995 122.820 0.018 0.000 2.015 116 A HA -0.003 4.316 4.320 -0.000 0.000 0.219 116 A C 1.895 179.489 177.584 0.017 0.000 1.163 116 A CA 0.967 53.015 52.037 0.018 0.000 0.646 116 A CB -0.545 18.461 19.000 0.010 0.000 0.806 116 A HN 0.623 nan 8.150 nan 0.000 0.448 117 R N -1.473 119.036 120.500 0.015 0.000 2.312 117 R HA 0.251 4.591 4.340 -0.000 0.000 0.205 117 R C -0.790 175.525 176.300 0.025 0.000 0.904 117 R CA 0.187 56.295 56.100 0.012 0.000 1.052 117 R CB 0.729 31.035 30.300 0.010 0.000 1.014 117 R HN 0.222 nan 8.270 nan 0.000 0.503 118 V N 1.082 121.018 119.914 0.036 0.000 2.398 118 V HA 0.632 4.752 4.120 -0.000 0.000 0.282 118 V C -0.786 175.346 176.094 0.064 0.000 1.014 118 V CA -0.741 61.590 62.300 0.052 0.000 0.838 118 V CB 1.301 33.153 31.823 0.048 0.000 1.018 118 V HN 0.189 nan 8.190 nan 0.000 0.432 119 A N 3.035 125.908 122.820 0.088 0.000 2.556 119 A HA 0.940 5.260 4.320 -0.000 0.000 0.294 119 A C 0.015 177.693 177.584 0.157 0.000 1.091 119 A CA -0.370 51.731 52.037 0.108 0.000 0.704 119 A CB 1.909 20.973 19.000 0.106 0.000 1.300 119 A HN 0.776 nan 8.150 nan 0.000 0.406 120 T N -1.320 113.308 114.554 0.123 0.000 2.882 120 T HA 0.556 4.906 4.350 -0.000 0.000 0.287 120 T C -0.067 174.689 174.700 0.094 0.000 1.014 120 T CA -0.388 61.782 62.100 0.117 0.000 1.049 120 T CB 1.227 70.140 68.868 0.075 0.000 1.001 120 T HN 1.655 nan 8.240 nan 0.000 0.525 121 V N 1.057 120.981 119.914 0.018 0.000 2.628 121 V HA 0.759 4.879 4.120 -0.000 0.000 0.306 121 V C 0.200 176.234 176.094 -0.101 0.000 1.045 121 V CA -0.823 61.384 62.300 -0.156 0.000 0.905 121 V CB 1.202 32.667 31.823 -0.596 0.000 0.997 121 V HN 1.422 nan 8.190 nan 0.000 0.436 122 A N 6.186 128.948 122.820 -0.096 0.000 2.351 122 A HA 0.630 4.950 4.320 -0.000 0.000 0.257 122 A C -0.091 177.457 177.584 -0.060 0.000 1.087 122 A CA -0.426 51.575 52.037 -0.059 0.000 0.798 122 A CB 0.167 19.139 19.000 -0.047 0.000 1.033 122 A HN 0.922 nan 8.150 nan 0.000 0.488 123 L N 1.893 123.096 121.223 -0.032 0.000 2.453 123 L HA 0.290 4.630 4.340 -0.000 0.000 0.261 123 L C -1.863 174.999 176.870 -0.013 0.000 1.179 123 L CA -1.701 53.131 54.840 -0.013 0.000 0.813 123 L CB 0.363 42.423 42.059 0.003 0.000 1.110 123 L HN 0.476 nan 8.230 nan 0.000 0.466 124 P HA 0.097 nan 4.420 nan 0.000 0.275 124 P C -0.793 176.508 177.300 0.001 0.000 1.227 124 P CA -0.400 62.699 63.100 -0.002 0.000 0.781 124 P CB 1.040 32.746 31.700 0.011 0.000 0.906 128 c N 2.283 120.880 118.600 -0.005 0.000 2.593 128 c HA 0.771 5.341 4.570 -0.000 0.000 0.409 128 c C 1.450 175.534 174.090 -0.010 0.000 1.304 128 c CA 0.205 56.532 56.329 -0.004 0.000 2.007 128 c CB -0.496 42.011 42.510 -0.006 0.000 2.614 128 c HN 1.061 nan 8.230 nan 0.000 0.585 129 A N 6.348 129.160 122.820 -0.014 0.000 2.371 129 A HA 0.635 4.955 4.320 -0.000 0.000 0.257 129 A C -1.589 175.981 177.584 -0.022 0.000 1.089 129 A CA -0.667 51.358 52.037 -0.021 0.000 0.794 129 A CB -0.128 18.854 19.000 -0.030 0.000 1.029 129 A HN 0.783 nan 8.150 nan 0.000 0.488 133 G N 0.399 109.168 108.800 -0.051 0.000 2.176 133 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.253 133 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.253 133 G C 0.474 175.346 174.900 -0.046 0.000 0.979 133 G CA 0.685 45.757 45.100 -0.047 0.000 0.641 133 G HN 1.649 nan 8.290 nan 0.000 0.530 134 T N 2.707 117.231 114.554 -0.050 0.000 2.901 134 T HA 0.455 4.805 4.350 -0.000 0.000 0.301 134 T C 0.308 174.975 174.700 -0.055 0.000 1.012 134 T CA 0.079 62.153 62.100 -0.044 0.000 1.135 134 T CB 1.183 70.022 68.868 -0.047 0.000 0.936 134 T HN 0.284 nan 8.240 nan 0.000 0.539 135 Q N 1.737 121.514 119.800 -0.038 0.000 2.267 135 Q HA 0.448 4.788 4.340 -0.000 0.000 0.255 135 Q C -0.511 175.471 176.000 -0.030 0.000 0.923 135 Q CA -0.245 55.539 55.803 -0.031 0.000 0.925 135 Q CB 1.190 29.927 28.738 -0.000 0.000 1.195 135 Q HN 0.686 nan 8.270 nan 0.000 0.417 136 c N 1.585 120.162 118.600 -0.038 0.000 3.044 136 c HA 0.649 5.219 4.570 -0.000 0.000 0.315 136 c C -0.615 173.475 174.090 -0.001 0.000 1.320 136 c CA -0.846 55.461 56.329 -0.037 0.000 1.582 136 c CB 1.664 44.116 42.510 -0.097 0.000 2.039 136 c HN 0.779 nan 8.230 nan 0.000 0.466 137 L N 2.170 123.403 121.223 0.016 0.000 2.305 137 L HA 0.734 5.074 4.340 -0.000 0.000 0.284 137 L C -0.810 176.074 176.870 0.023 0.000 1.013 137 L CA -0.095 54.773 54.840 0.047 0.000 0.819 137 L CB 0.449 42.561 42.059 0.088 0.000 1.227 137 L HN 0.575 nan 8.230 nan 0.000 0.417 138 I N 3.972 124.544 120.570 0.004 0.000 2.493 138 I HA 0.696 4.866 4.170 -0.000 0.000 0.298 138 I C -0.194 175.903 176.117 -0.033 0.000 0.998 138 I CA -0.426 60.878 61.300 0.006 0.000 1.137 138 I CB 2.042 40.056 38.000 0.022 0.000 1.310 138 I HN 0.766 nan 8.210 nan 0.000 0.445 139 S N 2.834 118.513 115.700 -0.035 0.000 2.607 139 S HA 1.002 5.472 4.470 -0.000 0.000 0.273 139 S C -0.569 173.934 174.600 -0.161 0.000 1.148 139 S CA -0.626 57.480 58.200 -0.156 0.000 0.833 139 S CB 2.449 65.520 63.200 -0.216 0.000 1.130 139 S HN 1.201 nan 8.310 nan 0.000 0.470 140 G N -0.542 108.055 108.800 -0.339 0.000 2.321 140 G HA2 0.356 4.316 3.960 -0.000 0.000 0.298 140 G HA3 0.356 4.316 3.960 -0.000 0.000 0.298 140 G C -1.488 173.172 174.900 -0.400 0.000 1.385 140 G CA -0.799 44.130 45.100 -0.284 0.000 0.856 140 G HN 0.661 nan 8.290 nan 0.000 0.584 141 W N 1.307 122.503 121.300 -0.172 0.000 3.015 141 W HA 0.412 5.071 4.660 -0.000 0.000 0.429 141 W C 1.074 177.500 176.519 -0.154 0.000 0.976 141 W CA -0.169 56.991 57.345 -0.309 0.000 2.086 141 W CB 0.865 29.878 29.460 -0.744 0.000 1.125 141 W HN 0.830 nan 8.180 nan 0.000 0.721 142 G N 1.257 110.156 108.800 0.164 0.000 2.653 142 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.265 142 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.265 142 G C 0.106 175.077 174.900 0.118 0.000 1.237 142 G CA -0.376 44.837 45.100 0.189 0.000 0.946 142 G HN -0.017 nan 8.290 nan 0.000 0.522 143 N N -0.885 117.883 118.700 0.114 0.000 2.353 143 N HA -0.007 4.733 4.740 -0.000 0.000 0.248 143 N C 1.388 176.932 175.510 0.057 0.000 1.240 143 N CA 0.816 53.913 53.050 0.079 0.000 0.862 143 N CB 0.866 39.397 38.487 0.074 0.000 1.086 143 N HN 0.476 nan 8.380 nan 0.000 0.453 144 T N 0.365 114.945 114.554 0.043 0.000 3.092 144 T HA 0.306 4.656 4.350 -0.000 0.000 0.258 144 T C 0.595 175.313 174.700 0.029 0.000 1.031 144 T CA -0.233 61.885 62.100 0.029 0.000 0.925 144 T CB -0.313 68.566 68.868 0.018 0.000 1.036 144 T HN 0.264 nan 8.240 nan 0.000 0.544 145 L N 0.719 121.962 121.223 0.033 0.000 2.342 145 L HA 0.564 4.904 4.340 -0.000 0.000 0.271 145 L C 1.290 178.179 176.870 0.031 0.000 1.008 145 L CA -0.881 53.976 54.840 0.029 0.000 0.818 145 L CB 1.952 44.026 42.059 0.025 0.000 1.296 145 L HN 0.040 nan 8.230 nan 0.000 0.427 146 S N 0.103 115.821 115.700 0.031 0.000 2.558 146 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 146 S C 0.427 175.042 174.600 0.025 0.000 0.975 146 S CA 0.180 58.400 58.200 0.034 0.000 0.912 146 S CB 0.087 63.310 63.200 0.038 0.000 0.776 146 S HN 0.602 nan 8.310 nan 0.000 0.526 147 S N -0.613 115.100 115.700 0.020 0.000 2.572 147 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 147 S C -0.051 174.557 174.600 0.013 0.000 1.150 147 S CA 0.185 58.394 58.200 0.014 0.000 0.944 147 S CB 0.779 63.989 63.200 0.016 0.000 1.071 147 S HN 1.062 nan 8.310 nan 0.000 0.479 148 G N 2.119 110.925 108.800 0.009 0.000 2.698 148 G HA2 -0.087 3.872 3.960 -0.000 0.000 0.233 148 G HA3 -0.087 3.872 3.960 -0.000 0.000 0.233 148 G C -1.099 173.811 174.900 0.017 0.000 1.352 148 G CA -0.239 44.867 45.100 0.011 0.000 0.879 148 G HN 1.577 nan 8.290 nan 0.000 0.567 149 V N 0.497 120.422 119.914 0.019 0.000 2.789 149 V HA 0.735 4.855 4.120 -0.000 0.000 0.311 149 V C -0.128 175.983 176.094 0.028 0.000 1.073 149 V CA -0.230 62.087 62.300 0.027 0.000 0.921 149 V CB 2.144 33.983 31.823 0.027 0.000 1.009 149 V HN 1.220 nan 8.190 nan 0.000 0.426 150 N N 2.128 120.849 118.700 0.035 0.000 2.430 150 N HA 0.378 5.118 4.740 -0.000 0.000 0.290 150 N C -1.145 174.394 175.510 0.047 0.000 1.063 150 N CA -0.477 52.593 53.050 0.034 0.000 0.883 150 N CB 2.107 40.611 38.487 0.028 0.000 1.465 150 N HN 0.724 nan 8.380 nan 0.000 0.493 151 E N 3.522 123.752 120.200 0.051 0.000 2.134 151 E HA 0.343 4.693 4.350 -0.000 0.000 0.278 151 E C -2.141 174.494 176.600 0.060 0.000 0.959 151 E CA -1.799 54.643 56.400 0.071 0.000 0.783 151 E CB 1.393 31.144 29.700 0.084 0.000 1.095 151 E HN 0.514 nan 8.360 nan 0.000 0.399 152 P HA 0.122 nan 4.420 nan 0.000 0.277 152 P C -0.325 177.030 177.300 0.092 0.000 1.240 152 P CA -0.297 62.839 63.100 0.060 0.000 0.798 152 P CB 1.323 33.048 31.700 0.040 0.000 0.979 153 D N 0.271 120.704 120.400 0.054 0.000 2.183 153 D HA 0.070 4.710 4.640 -0.000 0.000 0.205 153 D C 0.709 177.069 176.300 0.101 0.000 0.962 153 D CA 1.012 55.037 54.000 0.043 0.000 0.849 153 D CB 0.122 40.923 40.800 0.001 0.000 0.978 153 D HN 0.310 nan 8.370 nan 0.000 0.488 154 L N 1.350 122.583 121.223 0.017 0.000 2.325 154 L HA 0.279 4.619 4.340 -0.000 0.000 0.279 154 L C -0.013 176.732 176.870 -0.207 0.000 1.054 154 L CA -1.161 53.576 54.840 -0.172 0.000 0.804 154 L CB 1.578 43.455 42.059 -0.302 0.000 1.200 154 L HN -0.106 nan 8.230 nan 0.000 0.436 155 L N 3.194 124.194 121.223 -0.373 0.000 2.540 155 L HA 0.025 4.365 4.340 -0.000 0.000 0.276 155 L C -0.089 176.487 176.870 -0.490 0.000 1.212 155 L CA 0.843 55.164 54.840 -0.865 0.000 0.893 155 L CB 0.097 41.700 42.059 -0.759 0.000 1.138 155 L HN 0.517 nan 8.230 nan 0.000 0.491 156 Q N 4.180 123.667 119.800 -0.522 0.000 2.301 156 Q HA 0.473 4.813 4.340 -0.000 0.000 0.267 156 Q C -0.985 174.763 176.000 -0.420 0.000 1.035 156 Q CA -0.405 55.180 55.803 -0.364 0.000 0.856 156 Q CB 2.021 30.609 28.738 -0.250 0.000 1.337 156 Q HN 0.753 nan 8.270 nan 0.000 0.450 157 c N 1.367 119.629 118.600 -0.563 0.000 2.889 157 c HA 0.797 5.367 4.570 -0.000 0.000 0.307 157 c C -1.093 172.626 174.090 -0.618 0.000 1.251 157 c CA -0.555 55.403 56.329 -0.619 0.000 1.593 157 c CB 1.930 43.855 42.510 -0.976 0.000 2.104 157 c HN 0.771 nan 8.230 nan 0.000 0.476 158 L N 2.527 123.605 121.223 -0.241 0.000 2.543 158 L HA 0.527 4.867 4.340 -0.000 0.000 0.265 158 L C -1.578 175.390 176.870 0.165 0.000 0.945 158 L CA 0.081 54.946 54.840 0.041 0.000 0.869 158 L CB 1.662 43.761 42.059 0.067 0.000 1.294 158 L HN 0.583 nan 8.230 nan 0.000 0.405 159 D N 4.596 125.177 120.400 0.300 0.000 2.277 159 D HA 0.746 5.386 4.640 -0.000 0.000 0.249 159 D C -0.428 176.025 176.300 0.255 0.000 1.134 159 D CA 0.332 54.473 54.000 0.234 0.000 0.863 159 D CB 1.845 42.786 40.800 0.236 0.000 1.143 159 D HN 0.808 nan 8.370 nan 0.000 0.458 160 A N 3.348 126.236 122.820 0.114 0.000 2.604 160 A HA 0.699 5.019 4.320 -0.000 0.000 0.295 160 A C -2.972 174.500 177.584 -0.187 0.000 1.067 160 A CA -1.233 50.763 52.037 -0.069 0.000 0.683 160 A CB 2.436 21.384 19.000 -0.087 0.000 1.281 160 A HN 0.311 nan 8.150 nan 0.000 0.407 161 P HA 0.413 nan 4.420 nan 0.000 0.296 161 P C -0.581 176.577 177.300 -0.237 0.000 1.310 161 P CA -0.575 62.387 63.100 -0.231 0.000 0.900 161 P CB 1.395 32.972 31.700 -0.205 0.000 1.111 162 L N 3.181 124.304 121.223 -0.167 0.000 2.499 162 L HA 0.152 4.492 4.340 -0.000 0.000 0.273 162 L C 0.072 176.873 176.870 -0.114 0.000 1.195 162 L CA -0.052 54.705 54.840 -0.139 0.000 0.882 162 L CB -0.026 41.974 42.059 -0.098 0.000 1.133 162 L HN 0.326 nan 8.230 nan 0.000 0.483 163 L N 6.039 127.205 121.223 -0.095 0.000 2.360 163 L HA 0.426 4.766 4.340 -0.000 0.000 0.271 163 L C -2.019 174.828 176.870 -0.038 0.000 1.057 163 L CA -2.041 52.758 54.840 -0.069 0.000 0.803 163 L CB 1.169 43.195 42.059 -0.055 0.000 1.207 163 L HN 0.499 nan 8.230 nan 0.000 0.445 164 P HA -0.012 nan 4.420 nan 0.000 0.266 164 P C -0.097 177.202 177.300 -0.003 0.000 1.195 164 P CA -0.098 62.993 63.100 -0.015 0.000 0.768 164 P CB 0.645 32.337 31.700 -0.013 0.000 0.838 165 Q N 3.618 123.420 119.800 0.003 0.000 2.112 165 Q HA -0.221 4.119 4.340 -0.000 0.000 0.206 165 Q C 2.019 178.031 176.000 0.020 0.000 0.987 165 Q CA 2.493 58.305 55.803 0.015 0.000 0.858 165 Q CB -1.034 27.714 28.738 0.016 0.000 0.905 165 Q HN 0.571 nan 8.270 nan 0.000 0.420 166 A N 0.233 123.061 122.820 0.012 0.000 1.933 166 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 166 A C 1.724 179.315 177.584 0.011 0.000 1.175 166 A CA 1.738 53.782 52.037 0.013 0.000 0.628 166 A CB -0.550 18.454 19.000 0.006 0.000 0.814 166 A HN 0.393 nan 8.150 nan 0.000 0.444 167 D N -0.816 119.587 120.400 0.005 0.000 2.144 167 D HA -0.117 4.523 4.640 -0.000 0.000 0.200 167 D C 1.953 178.259 176.300 0.010 0.000 0.978 167 D CA 1.220 55.219 54.000 -0.002 0.000 0.833 167 D CB -0.589 40.205 40.800 -0.009 0.000 0.961 167 D HN 0.448 nan 8.370 nan 0.000 0.470 168 c N 1.101 119.721 118.600 0.034 0.000 2.453 168 c HA -0.098 4.472 4.570 -0.000 0.000 0.277 168 c C 2.547 176.712 174.090 0.124 0.000 1.262 168 c CA 0.815 57.195 56.329 0.085 0.000 1.718 168 c CB -0.792 41.760 42.510 0.070 0.000 2.031 168 c HN 0.308 nan 8.230 nan 0.000 0.480 169 E N 0.340 120.591 120.200 0.086 0.000 2.077 169 E HA -0.133 4.217 4.350 -0.000 0.000 0.193 169 E C 2.334 178.975 176.600 0.069 0.000 0.989 169 E CA 1.338 57.796 56.400 0.096 0.000 0.800 169 E CB -0.242 29.497 29.700 0.064 0.000 0.746 169 E HN 0.728 nan 8.360 nan 0.000 0.452 170 A N 0.696 123.530 122.820 0.024 0.000 1.969 170 A HA -0.143 4.177 4.320 -0.000 0.000 0.218 170 A C 2.255 179.802 177.584 -0.062 0.000 1.169 170 A CA 1.428 53.459 52.037 -0.010 0.000 0.635 170 A CB -0.239 18.746 19.000 -0.024 0.000 0.810 170 A HN 0.111 nan 8.150 nan 0.000 0.445 171 S N -1.930 113.709 115.700 -0.102 0.000 2.406 171 S HA 0.010 4.480 4.470 -0.000 0.000 0.228 171 S C -0.206 174.123 174.600 -0.451 0.000 1.020 171 S CA 0.732 58.727 58.200 -0.341 0.000 0.965 171 S CB -0.229 62.690 63.200 -0.469 0.000 0.798 171 S HN 0.595 nan 8.310 nan 0.000 0.488 172 Y N 0.758 121.088 120.300 0.049 0.000 2.592 172 Y HA 0.379 4.929 4.550 0.000 0.000 0.354 172 Y C -2.992 172.970 175.900 0.103 0.000 1.063 172 Y CA -3.086 55.082 58.100 0.113 0.000 1.205 172 Y CB 0.341 38.933 38.460 0.219 0.000 1.106 172 Y HN -0.011 nan 8.280 nan 0.000 0.649 173 P HA 0.093 nan 4.420 nan 0.000 0.263 173 P C 0.999 178.368 177.300 0.116 0.000 1.195 173 P CA 1.465 64.628 63.100 0.105 0.000 0.762 173 P CB 0.690 32.421 31.700 0.052 0.000 0.799 174 G N 3.104 111.964 108.800 0.101 0.000 2.168 174 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.263 174 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.263 174 G C 0.806 175.762 174.900 0.093 0.000 0.977 174 G CA 0.305 45.451 45.100 0.078 0.000 0.659 174 G HN 0.567 nan 8.290 nan 0.000 0.533 175 K N -0.792 119.706 120.400 0.163 0.000 2.373 175 K HA 0.315 4.635 4.320 -0.000 0.000 0.200 175 K C 0.481 177.225 176.600 0.241 0.000 1.054 175 K CA -0.193 56.196 56.287 0.170 0.000 1.065 175 K CB 0.854 33.492 32.500 0.229 0.000 0.886 175 K HN 0.310 nan 8.250 nan 0.000 0.546 176 I N 2.975 123.678 120.570 0.222 0.000 2.315 176 I HA 0.078 4.248 4.170 -0.000 0.000 0.291 176 I C 0.926 177.121 176.117 0.130 0.000 1.006 176 I CA -0.194 61.226 61.300 0.201 0.000 1.265 176 I CB 0.700 38.797 38.000 0.162 0.000 1.387 176 I HN 0.065 nan 8.210 nan 0.000 0.475 177 T N 0.732 115.360 114.554 0.123 0.000 2.884 177 T HA 0.216 4.566 4.350 -0.000 0.000 0.277 177 T C 0.802 175.542 174.700 0.067 0.000 0.976 177 T CA -0.468 61.678 62.100 0.077 0.000 0.956 177 T CB 1.432 70.340 68.868 0.067 0.000 1.113 177 T HN 0.516 nan 8.240 nan 0.000 0.554 178 D N -0.442 119.981 120.400 0.038 0.000 2.350 178 D HA -0.037 4.603 4.640 -0.000 0.000 0.216 178 D C 1.027 177.342 176.300 0.024 0.000 0.968 178 D CA 0.570 54.582 54.000 0.021 0.000 0.894 178 D CB -0.243 40.554 40.800 -0.006 0.000 0.909 178 D HN 0.443 nan 8.370 nan 0.000 0.520 179 N N -0.211 118.519 118.700 0.051 0.000 2.313 179 N HA 0.122 4.862 4.740 -0.000 0.000 0.207 179 N C -0.343 175.260 175.510 0.156 0.000 1.141 179 N CA 0.195 53.307 53.050 0.103 0.000 0.830 179 N CB 0.384 38.961 38.487 0.149 0.000 1.008 179 N HN 0.338 nan 8.380 nan 0.000 0.481 180 M N -0.061 119.610 119.600 0.119 0.000 2.591 180 M HA 0.434 4.914 4.480 -0.000 0.000 0.306 180 M C -0.992 175.354 176.300 0.077 0.000 1.190 180 M CA -0.875 54.495 55.300 0.116 0.000 0.889 180 M CB 3.446 36.121 32.600 0.126 0.000 1.728 180 M HN -0.304 nan 8.290 nan 0.000 0.458 181 V N 1.015 120.973 119.914 0.074 0.000 2.888 181 V HA 0.556 4.676 4.120 -0.000 0.000 0.309 181 V C -1.396 174.743 176.094 0.076 0.000 1.114 181 V CA -0.462 61.872 62.300 0.057 0.000 0.940 181 V CB 2.111 33.961 31.823 0.044 0.000 1.021 181 V HN 1.053 nan 8.190 nan 0.000 0.426 182 c N 4.704 123.332 118.600 0.047 0.000 2.370 182 c HA 0.799 5.369 4.570 -0.000 0.000 0.354 182 c C -0.079 174.032 174.090 0.035 0.000 1.218 182 c CA -0.430 55.947 56.329 0.079 0.000 2.154 182 c CB 1.058 43.602 42.510 0.056 0.000 2.391 182 c HN 0.709 nan 8.230 nan 0.000 0.540 183 V N 3.368 123.316 119.914 0.058 0.000 2.498 183 V HA 0.302 4.422 4.120 -0.000 0.000 0.283 183 V C -0.969 175.072 176.094 -0.089 0.000 1.015 183 V CA -0.236 61.965 62.300 -0.166 0.000 0.867 183 V CB 0.374 31.881 31.823 -0.525 0.000 1.025 183 V HN 0.695 nan 8.190 nan 0.000 0.441 184 F N 4.022 124.000 119.950 0.047 0.000 2.411 184 F HA 0.443 4.970 4.527 -0.000 0.000 0.355 184 F C 1.356 177.174 175.800 0.030 0.000 1.117 184 F CA -0.573 57.447 58.000 0.033 0.000 1.139 184 F CB 1.335 40.355 39.000 0.034 0.000 1.120 184 F HN 0.322 nan 8.300 nan 0.000 0.493 185 L N 2.531 123.839 121.223 0.141 0.000 2.265 185 L HA -0.163 4.177 4.340 -0.000 0.000 0.215 185 L C 2.398 179.328 176.870 0.099 0.000 1.117 185 L CA 0.902 55.794 54.840 0.086 0.000 0.782 185 L CB -0.359 41.724 42.059 0.040 0.000 0.914 185 L HN 0.655 nan 8.230 nan 0.000 0.441 186 E N 1.223 121.503 120.200 0.134 0.000 2.478 186 E HA -0.000 4.350 4.350 -0.000 0.000 0.198 186 E C 0.841 177.491 176.600 0.083 0.000 1.046 186 E CA 0.802 57.255 56.400 0.087 0.000 0.870 186 E CB -0.150 29.590 29.700 0.066 0.000 0.818 186 E HN 0.298 nan 8.360 nan 0.000 0.527 187 G N 2.002 110.878 108.800 0.127 0.000 3.439 187 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.684 187 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.684 187 G C -0.676 174.261 174.900 0.061 0.000 1.005 187 G CA -0.158 45.005 45.100 0.105 0.000 0.837 187 G HN 0.212 nan 8.290 nan 0.000 0.470 188 K N 0.563 120.975 120.400 0.019 0.000 6.677 188 K HA -0.078 4.242 4.320 -0.000 0.000 0.638 188 K C -0.089 176.645 176.600 0.224 0.000 2.505 188 K CA 1.877 58.200 56.287 0.060 0.000 1.869 188 K CB 0.014 32.446 32.500 -0.112 0.000 1.896 188 K HN 1.043 nan 8.250 nan 0.000 0.278 189 D N -0.368 120.142 120.400 0.182 0.000 2.764 189 D HA 0.256 4.896 4.640 -0.000 0.000 0.293 189 D C -1.063 175.332 176.300 0.158 0.000 1.287 189 D CA 0.124 54.245 54.000 0.201 0.000 0.768 189 D CB 1.111 42.013 40.800 0.171 0.000 1.288 189 D HN 0.353 nan 8.370 nan 0.000 0.426 190 S N -0.487 115.319 115.700 0.178 0.000 2.707 190 S HA 0.801 5.271 4.470 -0.000 0.000 0.276 190 S C 0.035 174.691 174.600 0.093 0.000 1.179 190 S CA -0.437 57.847 58.200 0.140 0.000 0.992 190 S CB 1.492 64.803 63.200 0.185 0.000 1.030 190 S HN 0.749 nan 8.310 nan 0.000 0.554 191 c N -0.467 118.185 118.600 0.086 0.000 3.293 191 c HA 0.515 5.085 4.570 -0.000 0.000 0.362 191 c C -1.398 172.751 174.090 0.098 0.000 1.539 191 c CA -0.512 55.864 56.329 0.078 0.000 1.201 191 c CB 0.744 43.297 42.510 0.071 0.000 1.770 191 c HN 1.043 nan 8.230 nan 0.000 0.440 192 Q N 0.712 120.568 119.800 0.094 0.000 2.315 192 Q HA 0.423 4.763 4.340 -0.000 0.000 0.289 192 Q C 1.038 177.140 176.000 0.170 0.000 1.044 192 Q CA 2.101 57.979 55.803 0.124 0.000 0.920 192 Q CB 0.356 29.152 28.738 0.097 0.000 1.214 192 Q HN 1.517 nan 8.270 nan 0.000 0.392 193 G N 2.197 111.125 108.800 0.213 0.000 2.254 193 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.225 193 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.225 193 G C 0.531 175.626 174.900 0.324 0.000 1.003 193 G CA 0.161 45.431 45.100 0.282 0.000 0.622 193 G HN 0.647 nan 8.290 nan 0.000 0.507 194 D N 0.625 121.164 120.400 0.230 0.000 2.348 194 D HA 0.134 4.774 4.640 -0.000 0.000 0.211 194 D C 1.481 177.888 176.300 0.179 0.000 0.998 194 D CA 0.628 54.749 54.000 0.202 0.000 0.873 194 D CB -0.223 40.664 40.800 0.145 0.000 0.925 194 D HN 0.530 nan 8.370 nan 0.000 0.524 195 C N 0.922 120.344 119.300 0.202 0.000 2.431 195 C HA 0.282 4.742 4.460 -0.000 0.000 0.397 195 C C 2.014 177.034 174.990 0.050 0.000 1.436 195 C CA 0.714 59.865 59.018 0.222 0.000 1.596 195 C CB -0.589 27.458 27.740 0.511 0.000 2.550 195 C HN 0.679 nan 8.230 nan 0.000 0.596 196 G N 2.308 111.100 108.800 -0.013 0.000 2.225 196 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.254 196 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.254 196 G C 0.435 175.363 174.900 0.047 0.000 0.988 196 G CA 0.335 45.407 45.100 -0.048 0.000 0.625 196 G HN 1.328 nan 8.290 nan 0.000 0.527 197 G N 0.476 109.336 108.800 0.100 0.000 2.588 197 G HA2 0.673 4.633 3.960 -0.000 0.000 0.281 197 G HA3 0.673 4.633 3.960 -0.000 0.000 0.281 197 G C -2.121 172.870 174.900 0.151 0.000 1.236 197 G CA -0.440 44.738 45.100 0.130 0.000 0.969 197 G HN 0.325 nan 8.290 nan 0.000 0.504 198 P HA 0.354 nan 4.420 nan 0.000 0.281 198 P C -0.908 176.456 177.300 0.107 0.000 1.249 198 P CA -0.437 62.755 63.100 0.153 0.000 0.810 198 P CB 2.008 33.874 31.700 0.277 0.000 1.008 199 V N 3.166 123.102 119.914 0.037 0.000 2.380 199 V HA 0.206 4.326 4.120 -0.000 0.000 0.286 199 V C 0.136 176.197 176.094 -0.055 0.000 1.015 199 V CA -0.613 61.649 62.300 -0.062 0.000 0.834 199 V CB 1.755 33.445 31.823 -0.222 0.000 1.009 199 V HN 0.268 nan 8.190 nan 0.000 0.428 200 V N 4.202 124.096 119.914 -0.032 0.000 2.459 200 V HA 0.482 4.602 4.120 -0.000 0.000 0.295 200 V C -0.255 175.812 176.094 -0.045 0.000 1.029 200 V CA -0.319 61.938 62.300 -0.072 0.000 0.874 200 V CB 1.811 33.569 31.823 -0.108 0.000 0.985 200 V HN 0.956 nan 8.190 nan 0.000 0.438 201 c N 4.736 123.302 118.600 -0.056 0.000 2.364 201 c HA 0.478 5.048 4.570 -0.000 0.000 0.324 201 c C 0.595 174.666 174.090 -0.033 0.000 1.234 201 c CA -1.177 55.129 56.329 -0.040 0.000 1.417 201 c CB 0.503 42.983 42.510 -0.049 0.000 2.101 201 c HN 0.974 nan 8.230 nan 0.000 0.466 202 N N 1.845 120.535 118.700 -0.017 0.000 2.727 202 N HA -0.200 4.540 4.740 -0.000 0.000 0.249 202 N C 1.025 176.522 175.510 -0.021 0.000 1.048 202 N CA 1.721 54.763 53.050 -0.013 0.000 0.714 202 N CB -1.146 37.332 38.487 -0.014 0.000 0.959 202 N HN 1.637 nan 8.380 nan 0.000 0.544 203 G N -1.221 107.562 108.800 -0.029 0.000 2.159 203 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.256 203 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.256 203 G C -0.048 174.802 174.900 -0.083 0.000 0.977 203 G CA 0.958 46.030 45.100 -0.047 0.000 0.652 203 G HN 0.619 nan 8.290 nan 0.000 0.531 210 Q N 2.406 122.186 119.800 -0.034 0.000 2.392 210 Q HA 0.494 4.834 4.340 -0.000 0.000 0.219 210 Q C 0.593 176.600 176.000 0.011 0.000 0.895 210 Q CA 0.813 56.608 55.803 -0.012 0.000 0.929 210 Q CB 1.771 30.486 28.738 -0.037 0.000 1.077 210 Q HN 0.756 nan 8.270 nan 0.000 0.532 211 G N 0.216 109.017 108.800 0.003 0.000 2.672 211 G HA2 0.677 4.637 3.960 -0.000 0.000 0.292 211 G HA3 0.677 4.637 3.960 -0.000 0.000 0.292 211 G C -1.370 173.602 174.900 0.121 0.000 1.375 211 G CA -0.544 44.592 45.100 0.059 0.000 0.890 211 G HN 0.014 nan 8.290 nan 0.000 0.476 212 I N 0.797 121.491 120.570 0.207 0.000 2.466 212 I HA 0.240 4.410 4.170 -0.000 0.000 0.289 212 I C 0.049 176.338 176.117 0.287 0.000 1.026 212 I CA -1.056 60.361 61.300 0.195 0.000 1.078 212 I CB 2.391 40.445 38.000 0.091 0.000 1.249 212 I HN 0.157 nan 8.210 nan 0.000 0.429 213 V N 5.179 125.262 119.914 0.282 0.000 2.539 213 V HA -0.061 4.059 4.120 -0.000 0.000 0.300 213 V C 0.858 176.990 176.094 0.064 0.000 1.019 213 V CA 0.931 63.288 62.300 0.096 0.000 1.160 213 V CB 0.777 32.692 31.823 0.152 0.000 0.901 213 V HN 0.978 nan 8.190 nan 0.000 0.481 214 S N 4.976 120.629 115.700 -0.078 0.000 3.249 214 S HA 0.365 4.835 4.470 -0.000 0.000 0.237 214 S C -0.004 174.741 174.600 0.242 0.000 1.007 214 S CA 0.123 58.474 58.200 0.252 0.000 0.811 214 S CB 0.509 63.852 63.200 0.238 0.000 0.832 214 S HN 0.882 nan 8.310 nan 0.000 0.573 215 W N -0.226 120.949 121.300 -0.208 0.000 2.803 215 W HA 0.625 5.285 4.660 -0.000 0.000 0.424 215 W C -0.496 175.893 176.519 -0.216 0.000 1.092 215 W CA -0.443 56.778 57.345 -0.208 0.000 1.184 215 W CB 0.285 29.625 29.460 -0.200 0.000 1.470 215 W HN 0.641 nan 8.180 nan 0.000 0.598 216 G N -0.310 108.619 108.800 0.215 0.000 2.340 216 G HA2 0.387 4.347 3.960 -0.000 0.000 0.298 216 G HA3 0.387 4.347 3.960 -0.000 0.000 0.298 216 G C -2.691 172.432 174.900 0.372 0.000 1.498 216 G CA -0.843 44.301 45.100 0.074 0.000 0.847 216 G HN 0.936 nan 8.290 nan 0.000 0.594 220 c N 0.687 119.313 118.600 0.044 0.000 3.246 220 c HA 0.763 5.333 4.570 -0.000 0.000 0.204 220 c C -0.437 173.706 174.090 0.088 0.000 1.879 220 c CA -0.349 56.024 56.329 0.073 0.000 1.318 220 c CB -2.056 40.489 42.510 0.057 0.000 2.288 220 c HN 0.601 nan 8.230 nan 0.000 0.530 221 L N -0.067 121.234 121.223 0.130 0.000 3.285 221 L HA 0.232 4.572 4.340 -0.000 0.000 0.232 221 L C -2.909 174.025 176.870 0.107 0.000 0.996 221 L CA -1.031 53.885 54.840 0.126 0.000 1.046 221 L CB 1.562 43.734 42.059 0.189 0.000 1.549 221 L HN -0.101 nan 8.230 nan 0.000 0.427 222 P HA 0.126 nan 4.420 nan 0.000 0.266 222 P C -0.532 176.783 177.300 0.026 0.000 1.195 222 P CA 0.560 63.692 63.100 0.053 0.000 0.768 222 P CB 0.310 32.031 31.700 0.036 0.000 0.838 223 D N 0.099 120.502 120.400 0.005 0.000 3.076 223 D HA -0.163 4.477 4.640 -0.000 0.000 0.218 223 D C -0.429 175.796 176.300 -0.124 0.000 1.156 223 D CA 0.942 54.906 54.000 -0.060 0.000 0.921 223 D CB -1.629 39.121 40.800 -0.085 0.000 1.113 223 D HN 0.520 nan 8.370 nan 0.000 0.418 224 N N 0.909 119.591 118.700 -0.030 0.000 2.733 224 N HA 0.153 4.893 4.740 -0.000 0.000 0.271 224 N C -2.568 173.038 175.510 0.160 0.000 1.720 224 N CA -0.672 52.371 53.050 -0.011 0.000 0.803 224 N CB 2.043 40.647 38.487 0.195 0.000 1.208 224 N HN 0.128 nan 8.380 nan 0.000 0.498 225 P HA 0.069 nan 4.420 nan 0.000 0.272 225 P C 0.578 177.987 177.300 0.181 0.000 1.240 225 P CA 0.056 63.253 63.100 0.161 0.000 0.791 225 P CB 1.038 32.801 31.700 0.105 0.000 0.978 226 G N 0.278 109.164 108.800 0.144 0.000 2.441 226 G HA2 0.369 4.329 3.960 -0.000 0.000 0.243 226 G HA3 0.369 4.329 3.960 -0.000 0.000 0.243 226 G C -0.413 174.381 174.900 -0.177 0.000 1.281 226 G CA -0.356 44.727 45.100 -0.028 0.000 0.854 226 G HN 0.351 nan 8.290 nan 0.000 0.560 227 V N 2.183 121.680 119.914 -0.694 0.000 2.483 227 V HA 0.510 4.630 4.120 -0.000 0.000 0.295 227 V C -0.852 174.778 176.094 -0.773 0.000 1.035 227 V CA -0.618 61.217 62.300 -0.774 0.000 0.896 227 V CB 0.953 31.751 31.823 -1.708 0.000 0.986 227 V HN 0.646 nan 8.190 nan 0.000 0.447 228 Y N 0.553 120.735 120.300 -0.198 0.000 2.545 228 Y HA 0.489 5.039 4.550 -0.000 0.000 0.348 228 Y C 0.708 176.615 175.900 0.011 0.000 1.002 228 Y CA -0.852 57.217 58.100 -0.052 0.000 1.039 228 Y CB 1.994 40.433 38.460 -0.035 0.000 1.271 228 Y HN 0.542 nan 8.280 nan 0.000 0.467 229 T N 2.516 117.183 114.554 0.189 0.000 2.901 229 T HA 0.064 4.414 4.350 -0.000 0.000 0.301 229 T C -0.027 174.783 174.700 0.184 0.000 1.012 229 T CA -0.488 61.709 62.100 0.161 0.000 1.135 229 T CB 0.232 69.141 68.868 0.068 0.000 0.936 229 T HN 0.358 nan 8.240 nan 0.000 0.539 230 K N 3.801 124.333 120.400 0.221 0.000 2.219 230 K HA 0.202 4.522 4.320 -0.000 0.000 0.280 230 K C 0.893 177.654 176.600 0.268 0.000 1.104 230 K CA -0.319 56.079 56.287 0.184 0.000 0.925 230 K CB 0.078 32.654 32.500 0.128 0.000 1.261 230 K HN 0.382 nan 8.250 nan 0.000 0.445 231 V N 3.459 123.498 119.914 0.209 0.000 2.594 231 V HA -0.294 3.826 4.120 -0.000 0.000 0.253 231 V C 2.288 178.522 176.094 0.234 0.000 1.069 231 V CA 1.720 64.177 62.300 0.262 0.000 1.082 231 V CB -0.986 30.921 31.823 0.141 0.000 0.680 231 V HN 0.990 nan 8.190 nan 0.000 0.469 232 c N 0.137 118.812 118.600 0.125 0.000 2.443 232 c HA -0.028 4.542 4.570 -0.000 0.000 0.290 232 c C 2.029 176.132 174.090 0.020 0.000 1.476 232 c CA 0.473 56.840 56.329 0.064 0.000 1.772 232 c CB -1.768 40.758 42.510 0.028 0.000 1.714 232 c HN 0.555 nan 8.230 nan 0.000 0.562 233 N N -0.514 118.163 118.700 -0.038 0.000 2.353 233 N HA 0.126 4.866 4.740 -0.000 0.000 0.185 233 N C 0.239 175.500 175.510 -0.415 0.000 1.098 233 N CA 0.639 53.513 53.050 -0.294 0.000 0.872 233 N CB -0.208 37.952 38.487 -0.544 0.000 0.970 233 N HN 0.761 nan 8.380 nan 0.000 0.467 234 Y N -1.111 119.244 120.300 0.091 0.000 2.706 234 Y HA 0.279 4.829 4.550 -0.000 0.000 0.255 234 Y C 1.529 177.556 175.900 0.212 0.000 1.163 234 Y CA -0.277 57.937 58.100 0.190 0.000 1.174 234 Y CB 0.336 38.927 38.460 0.218 0.000 1.200 234 Y HN -0.208 nan 8.280 nan 0.000 0.544 235 V N -0.127 119.920 119.914 0.221 0.000 2.407 235 V HA -0.262 3.858 4.120 -0.000 0.000 0.248 235 V C 1.674 177.838 176.094 0.116 0.000 1.055 235 V CA 2.164 64.548 62.300 0.140 0.000 1.049 235 V CB -0.124 31.742 31.823 0.072 0.000 0.662 235 V HN 0.410 nan 8.190 nan 0.000 0.455 236 D N -1.233 119.244 120.400 0.128 0.000 2.097 236 D HA -0.204 4.436 4.640 -0.000 0.000 0.197 236 D C 1.748 178.128 176.300 0.134 0.000 0.984 236 D CA 1.396 55.455 54.000 0.098 0.000 0.826 236 D CB -0.297 40.552 40.800 0.082 0.000 0.973 236 D HN 0.644 nan 8.370 nan 0.000 0.460 237 W N 1.819 123.165 121.300 0.077 0.000 2.342 237 W HA -0.160 4.500 4.660 0.000 0.000 0.297 237 W C 2.024 178.557 176.519 0.024 0.000 1.213 237 W CA 1.269 58.665 57.345 0.086 0.000 1.251 237 W CB -0.379 29.222 29.460 0.235 0.000 1.136 237 W HN -0.114 nan 8.180 nan 0.000 0.526 238 I N 0.359 120.956 120.570 0.044 0.000 2.163 238 I HA -0.352 3.818 4.170 -0.000 0.000 0.240 238 I C 2.596 178.484 176.117 -0.382 0.000 1.081 238 I CA 1.798 62.935 61.300 -0.271 0.000 1.353 238 I CB -0.876 37.108 38.000 -0.027 0.000 1.054 238 I HN 0.035 nan 8.210 nan 0.000 0.407 239 Q N 0.473 120.147 119.800 -0.209 0.000 2.084 239 Q HA -0.231 4.109 4.340 -0.000 0.000 0.202 239 Q C 1.830 177.672 176.000 -0.264 0.000 0.978 239 Q CA 1.680 57.348 55.803 -0.224 0.000 0.844 239 Q CB -0.120 28.547 28.738 -0.119 0.000 0.898 239 Q HN 0.473 nan 8.270 nan 0.000 0.426 240 D N -0.295 119.966 120.400 -0.231 0.000 2.097 240 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 240 D C 1.910 178.016 176.300 -0.322 0.000 0.989 240 D CA 1.544 55.417 54.000 -0.212 0.000 0.827 240 D CB -0.440 40.279 40.800 -0.136 0.000 0.966 240 D HN 0.159 nan 8.370 nan 0.000 0.456 241 T N 1.146 115.380 114.554 -0.534 0.000 2.720 241 T HA -0.107 4.243 4.350 -0.000 0.000 0.268 241 T C 2.213 176.582 174.700 -0.551 0.000 1.037 241 T CA 0.635 62.382 62.100 -0.589 0.000 1.144 241 T CB -0.302 67.971 68.868 -0.992 0.000 0.864 241 T HN 0.153 nan 8.240 nan 0.000 0.444 242 I N 1.288 121.399 120.570 -0.765 0.000 2.208 242 I HA -0.234 3.936 4.170 -0.000 0.000 0.245 242 I C 2.864 178.760 176.117 -0.369 0.000 1.097 242 I CA 1.220 61.953 61.300 -0.945 0.000 1.363 242 I CB -0.434 36.936 38.000 -1.051 0.000 1.051 242 I HN 0.211 nan 8.210 nan 0.000 0.413 243 A N 0.459 123.108 122.820 -0.286 0.000 1.930 243 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 243 A C 2.422 179.962 177.584 -0.072 0.000 1.175 243 A CA 1.657 53.612 52.037 -0.137 0.000 0.627 243 A CB -0.646 18.282 19.000 -0.120 0.000 0.815 243 A HN 0.435 nan 8.150 nan 0.000 0.443 244 A N -0.997 121.773 122.820 -0.084 0.000 2.167 244 A HA 0.122 4.442 4.320 -0.000 0.000 0.214 244 A C 1.010 178.610 177.584 0.027 0.000 1.151 244 A CA 0.274 52.292 52.037 -0.031 0.000 0.735 244 A CB -0.166 18.804 19.000 -0.050 0.000 0.802 244 A HN 0.531 nan 8.150 nan 0.000 0.467 245 N N 0.000 118.748 118.700 0.079 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.171 53.050 0.202 0.000 0.885 245 N CB 0.000 38.713 38.487 0.376 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667