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 1kqb_1_D DATA FIRST_RESID 2 DATA SEQUENCE DIISVALKRH STKAFDASKK LTAEEAEKIK TLLQYSPSST NSQPWHFIVA DATA SEQUENCE STEEGKARVA KSAAGTYVFN ERKMLDASHV VVFCAKTAMD DAWLERVVDQ DATA SEQUENCE EEADGRFNTP EAKAANHKGR TYFADMHRVD LKDDDQWMAK QVYLNVGNFL DATA SEQUENCE LGVGAMGLDA VPIEGFDAAI LDEEFGLKEK GFTSLVVVPV GHHSVEDFNA DATA SEQUENCE TLPKSRLPLS TIVTEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.291 176.300 -0.015 0.000 2.045 2 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 2 D CB 0.000 40.794 40.800 -0.011 0.000 0.688 3 I N 3.816 124.377 120.570 -0.015 0.000 2.493 3 I HA -0.053 4.118 4.170 0.000 0.000 0.254 3 I C 1.388 177.497 176.117 -0.015 0.000 1.160 3 I CA 1.109 62.398 61.300 -0.017 0.000 1.445 3 I CB -0.042 37.949 38.000 -0.016 0.000 1.086 3 I HN 0.609 nan 8.210 nan 0.000 0.433 4 I N -0.300 120.263 120.570 -0.011 0.000 2.439 4 I HA -0.162 4.008 4.170 0.000 0.000 0.251 4 I C 2.449 178.560 176.117 -0.010 0.000 1.139 4 I CA 0.980 62.274 61.300 -0.009 0.000 1.438 4 I CB -1.610 36.386 38.000 -0.006 0.000 1.085 4 I HN 0.165 nan 8.210 nan 0.000 0.427 5 S N 0.767 116.460 115.700 -0.011 0.000 2.383 5 S HA -0.086 4.385 4.470 0.000 0.000 0.227 5 S C 2.265 176.857 174.600 -0.014 0.000 1.026 5 S CA 0.914 59.107 58.200 -0.012 0.000 0.981 5 S CB -0.204 62.989 63.200 -0.012 0.000 0.818 5 S HN 0.243 nan 8.310 nan 0.000 0.472 6 V N 1.961 121.866 119.914 -0.016 0.000 2.358 6 V HA -0.152 3.968 4.120 0.000 0.000 0.246 6 V C 2.644 178.727 176.094 -0.018 0.000 1.047 6 V CA 1.615 63.904 62.300 -0.019 0.000 1.035 6 V CB -1.163 30.644 31.823 -0.027 0.000 0.658 6 V HN 0.531 nan 8.190 nan 0.000 0.452 7 A N -0.399 122.411 122.820 -0.016 0.000 1.978 7 A HA -0.137 4.183 4.320 0.000 0.000 0.220 7 A C 2.133 179.712 177.584 -0.009 0.000 1.170 7 A CA 1.681 53.711 52.037 -0.013 0.000 0.636 7 A CB -0.464 18.530 19.000 -0.010 0.000 0.810 7 A HN 0.533 nan 8.150 nan 0.000 0.448 8 L N -1.942 119.276 121.223 -0.009 0.000 2.509 8 L HA 0.053 4.393 4.340 0.000 0.000 0.222 8 L C 2.265 179.128 176.870 -0.012 0.000 1.123 8 L CA 1.023 55.857 54.840 -0.009 0.000 0.856 8 L CB -0.028 42.025 42.059 -0.011 0.000 0.985 8 L HN 0.252 nan 8.230 nan 0.000 0.456 9 K N 0.964 121.357 120.400 -0.011 0.000 2.313 9 K HA 0.058 4.379 4.320 0.000 0.000 0.197 9 K C 0.836 177.446 176.600 0.016 0.000 1.061 9 K CA -0.072 56.207 56.287 -0.013 0.000 0.980 9 K CB 0.301 32.791 32.500 -0.015 0.000 0.888 9 K HN 0.155 nan 8.250 nan 0.000 0.502 10 R N 1.375 121.887 120.500 0.019 0.000 2.756 10 R HA 0.078 4.419 4.340 0.000 0.000 0.264 10 R C -0.087 176.265 176.300 0.087 0.000 1.026 10 R CA 0.164 56.285 56.100 0.035 0.000 1.121 10 R CB -0.057 30.230 30.300 -0.023 0.000 0.999 10 R HN 0.281 nan 8.270 nan 0.000 0.449 11 H N -1.444 117.563 119.070 -0.104 0.000 3.014 11 H HA 0.258 4.814 4.556 0.000 0.000 0.337 11 H C -1.510 173.751 175.328 -0.113 0.000 1.320 11 H CA -1.096 54.886 56.048 -0.110 0.000 1.128 11 H CB 1.132 30.805 29.762 -0.148 0.000 1.862 11 H HN 0.564 nan 8.280 nan 0.000 0.536 12 S N 1.595 117.164 115.700 -0.219 0.000 2.414 12 S HA 0.152 4.623 4.470 0.000 0.000 0.290 12 S C -0.156 174.211 174.600 -0.387 0.000 1.160 12 S CA -0.211 57.842 58.200 -0.245 0.000 1.069 12 S CB -0.279 62.876 63.200 -0.075 0.000 1.012 12 S HN 0.516 nan 8.310 nan 0.000 0.510 13 T N 5.154 119.372 114.554 -0.560 0.000 2.853 13 T HA 0.081 4.431 4.350 0.000 0.000 0.298 13 T C 1.199 175.683 174.700 -0.360 0.000 0.978 13 T CA -0.266 61.474 62.100 -0.599 0.000 1.152 13 T CB 0.414 68.728 68.868 -0.923 0.000 0.914 13 T HN 0.384 nan 8.240 nan 0.000 0.539 14 K N 1.211 121.396 120.400 -0.359 0.000 2.361 14 K HA 0.402 4.722 4.320 0.000 0.000 0.194 14 K C 0.499 177.034 176.600 -0.108 0.000 1.032 14 K CA 0.081 56.203 56.287 -0.274 0.000 1.048 14 K CB 0.690 32.735 32.500 -0.758 0.000 0.842 14 K HN 0.667 nan 8.250 nan 0.000 0.526 15 A N 0.764 123.470 122.820 -0.189 0.000 2.513 15 A HA 0.647 4.967 4.320 0.000 0.000 0.296 15 A C -1.478 176.016 177.584 -0.151 0.000 1.052 15 A CA -0.730 51.296 52.037 -0.018 0.000 0.714 15 A CB 0.673 19.706 19.000 0.055 0.000 1.279 15 A HN 0.010 nan 8.150 nan 0.000 0.397 16 F N 0.987 120.975 119.950 0.064 0.000 2.507 16 F HA 0.447 4.974 4.527 0.000 0.000 0.327 16 F C 0.456 176.287 175.800 0.051 0.000 1.068 16 F CA -0.441 57.597 58.000 0.062 0.000 0.965 16 F CB 1.650 40.677 39.000 0.044 0.000 1.192 16 F HN 0.569 nan 8.300 nan 0.000 0.476 17 D N 1.840 122.376 120.400 0.227 0.000 2.365 17 D HA 0.245 4.886 4.640 0.000 0.000 0.237 17 D C 0.791 177.184 176.300 0.155 0.000 1.190 17 D CA 0.113 54.193 54.000 0.133 0.000 0.867 17 D CB 1.479 42.320 40.800 0.068 0.000 1.050 17 D HN 0.669 nan 8.370 nan 0.000 0.491 18 A N 3.030 125.922 122.820 0.120 0.000 2.178 18 A HA -0.142 4.179 4.320 0.000 0.000 0.218 18 A C 1.980 179.604 177.584 0.068 0.000 1.157 18 A CA 1.507 53.596 52.037 0.088 0.000 0.689 18 A CB -0.206 18.832 19.000 0.063 0.000 0.787 18 A HN 0.558 nan 8.150 nan 0.000 0.465 19 S N -0.892 114.846 115.700 0.064 0.000 2.503 19 S HA 0.111 4.581 4.470 0.000 0.000 0.217 19 S C 0.680 175.314 174.600 0.057 0.000 0.999 19 S CA -0.021 58.206 58.200 0.046 0.000 0.914 19 S CB -0.109 63.106 63.200 0.026 0.000 0.782 19 S HN 0.469 nan 8.310 nan 0.000 0.520 20 K N 2.544 123.000 120.400 0.094 0.000 2.206 20 K HA 0.302 4.622 4.320 0.000 0.000 0.268 20 K C -0.527 176.219 176.600 0.244 0.000 1.111 20 K CA -0.399 55.971 56.287 0.137 0.000 0.955 20 K CB 0.557 33.130 32.500 0.122 0.000 1.406 20 K HN 0.110 nan 8.250 nan 0.000 0.427 21 K N 2.154 122.652 120.400 0.163 0.000 2.098 21 K HA 0.331 4.652 4.320 0.000 0.000 0.257 21 K C 0.536 177.243 176.600 0.177 0.000 0.999 21 K CA -0.565 55.820 56.287 0.164 0.000 0.924 21 K CB 1.017 33.586 32.500 0.115 0.000 1.028 21 K HN 0.358 nan 8.250 nan 0.000 0.466 22 L N 1.320 122.631 121.223 0.147 0.000 2.436 22 L HA 0.128 4.469 4.340 0.000 0.000 0.265 22 L C 1.253 178.148 176.870 0.041 0.000 1.168 22 L CA -0.370 54.489 54.840 0.031 0.000 0.815 22 L CB 0.440 42.367 42.059 -0.219 0.000 1.109 22 L HN 0.751 nan 8.230 nan 0.000 0.462 23 T N -1.281 113.281 114.554 0.012 0.000 2.788 23 T HA 0.301 4.652 4.350 0.000 0.000 0.287 23 T C 1.142 175.835 174.700 -0.012 0.000 1.007 23 T CA -0.170 61.937 62.100 0.011 0.000 1.005 23 T CB 1.408 70.279 68.868 0.005 0.000 1.012 23 T HN 0.651 nan 8.240 nan 0.000 0.530 24 A N 0.030 122.851 122.820 0.001 0.000 1.940 24 A HA -0.094 4.227 4.320 0.000 0.000 0.219 24 A C 2.300 179.869 177.584 -0.026 0.000 1.176 24 A CA 1.928 53.963 52.037 -0.002 0.000 0.631 24 A CB -1.132 17.871 19.000 0.005 0.000 0.814 24 A HN 1.038 nan 8.150 nan 0.000 0.446 25 E N -0.223 119.960 120.200 -0.028 0.000 2.072 25 E HA -0.202 4.149 4.350 0.000 0.000 0.191 25 E C 1.882 178.445 176.600 -0.061 0.000 0.985 25 E CA 1.236 57.614 56.400 -0.038 0.000 0.801 25 E CB -0.117 29.565 29.700 -0.030 0.000 0.750 25 E HN 0.753 nan 8.360 nan 0.000 0.452 26 E N 0.044 120.200 120.200 -0.074 0.000 2.150 26 E HA -0.167 4.183 4.350 0.000 0.000 0.193 26 E C 1.996 178.497 176.600 -0.164 0.000 0.985 26 E CA 0.755 57.088 56.400 -0.111 0.000 0.814 26 E CB -0.078 29.555 29.700 -0.111 0.000 0.752 26 E HN 0.323 nan 8.360 nan 0.000 0.466 27 A N 1.559 124.267 122.820 -0.186 0.000 1.933 27 A HA -0.201 4.119 4.320 0.000 0.000 0.218 27 A C 1.978 179.488 177.584 -0.123 0.000 1.175 27 A CA 1.204 53.102 52.037 -0.230 0.000 0.628 27 A CB -0.194 18.721 19.000 -0.141 0.000 0.814 27 A HN 0.052 nan 8.150 nan 0.000 0.444 28 E N 0.266 120.418 120.200 -0.080 0.000 2.107 28 E HA -0.123 4.227 4.350 0.000 0.000 0.191 28 E C 1.929 178.493 176.600 -0.060 0.000 0.982 28 E CA 1.113 57.480 56.400 -0.055 0.000 0.809 28 E CB -0.308 29.370 29.700 -0.037 0.000 0.756 28 E HN 0.655 nan 8.360 nan 0.000 0.459 29 K N 0.783 121.140 120.400 -0.072 0.000 2.057 29 K HA -0.083 4.237 4.320 0.000 0.000 0.207 29 K C 2.384 178.945 176.600 -0.066 0.000 1.049 29 K CA 1.389 57.634 56.287 -0.071 0.000 0.931 29 K CB -0.355 32.095 32.500 -0.083 0.000 0.714 29 K HN 0.245 nan 8.250 nan 0.000 0.440 30 I N -1.206 119.320 120.570 -0.073 0.000 2.493 30 I HA -0.197 3.973 4.170 0.000 0.000 0.254 30 I C 1.664 177.785 176.117 0.005 0.000 1.160 30 I CA 1.303 62.612 61.300 0.015 0.000 1.445 30 I CB -0.206 37.824 38.000 0.050 0.000 1.086 30 I HN -0.045 nan 8.210 nan 0.000 0.433 31 K N 1.061 121.407 120.400 -0.089 0.000 2.103 31 K HA -0.047 4.273 4.320 0.000 0.000 0.204 31 K C 2.106 178.633 176.600 -0.123 0.000 1.052 31 K CA 1.821 58.008 56.287 -0.167 0.000 0.945 31 K CB -0.273 32.154 32.500 -0.122 0.000 0.722 31 K HN 0.361 nan 8.250 nan 0.000 0.443 32 T N 2.132 116.668 114.554 -0.030 0.000 2.821 32 T HA -0.071 4.279 4.350 0.000 0.000 0.267 32 T C 1.862 176.617 174.700 0.092 0.000 1.046 32 T CA 0.885 63.030 62.100 0.075 0.000 1.139 32 T CB -0.111 68.775 68.868 0.031 0.000 0.871 32 T HN 0.106 nan 8.240 nan 0.000 0.454 33 L N 0.372 121.606 121.223 0.018 0.000 2.046 33 L HA -0.059 4.281 4.340 0.000 0.000 0.208 33 L C 2.447 179.285 176.870 -0.054 0.000 1.077 33 L CA 1.166 56.030 54.840 0.041 0.000 0.747 33 L CB -0.556 41.553 42.059 0.084 0.000 0.896 33 L HN 0.273 nan 8.230 nan 0.000 0.432 34 L N -0.719 120.334 121.223 -0.283 0.000 2.017 34 L HA -0.262 4.078 4.340 0.000 0.000 0.208 34 L C 2.703 179.162 176.870 -0.685 0.000 1.073 34 L CA 1.444 55.768 54.840 -0.861 0.000 0.745 34 L CB -0.561 40.555 42.059 -1.572 0.000 0.894 34 L HN 0.382 nan 8.230 nan 0.000 0.432 35 Q N -0.356 119.238 119.800 -0.345 0.000 2.079 35 Q HA -0.208 4.133 4.340 0.000 0.000 0.200 35 Q C 1.601 177.517 176.000 -0.140 0.000 0.974 35 Q CA 1.652 57.361 55.803 -0.155 0.000 0.840 35 Q CB -0.029 28.644 28.738 -0.108 0.000 0.898 35 Q HN 0.503 nan 8.270 nan 0.000 0.430 36 Y N 0.502 120.803 120.300 0.001 0.000 2.470 36 Y HA 0.204 4.754 4.550 0.001 0.000 0.284 36 Y C 0.683 176.637 175.900 0.090 0.000 1.188 36 Y CA -0.121 58.017 58.100 0.063 0.000 1.269 36 Y CB 0.508 38.984 38.460 0.027 0.000 1.094 36 Y HN -0.009 nan 8.280 nan 0.000 0.518 37 S N 2.496 118.281 115.700 0.143 0.000 2.572 37 S HA 0.138 4.608 4.470 0.000 0.000 0.279 37 S C -2.044 172.751 174.600 0.326 0.000 1.341 37 S CA -1.340 56.956 58.200 0.161 0.000 1.043 37 S CB 0.397 63.593 63.200 -0.007 0.000 0.887 37 S HN 0.104 nan 8.310 nan 0.000 0.516 38 P HA 0.384 nan 4.420 nan 0.000 0.277 38 P C -1.197 176.289 177.300 0.310 0.000 1.271 38 P CA -0.481 62.768 63.100 0.247 0.000 0.795 38 P CB 0.985 32.782 31.700 0.162 0.000 1.101 39 S N -2.073 113.730 115.700 0.173 0.000 2.552 39 S HA 0.283 4.753 4.470 0.000 0.000 0.272 39 S C -0.606 173.992 174.600 -0.003 0.000 1.150 39 S CA -0.852 57.383 58.200 0.059 0.000 0.849 39 S CB 0.636 63.738 63.200 -0.163 0.000 1.113 39 S HN 0.435 nan 8.310 nan 0.000 0.458 40 S N 1.924 117.597 115.700 -0.045 0.000 2.544 40 S HA 0.357 4.827 4.470 0.000 0.000 0.290 40 S C 1.398 176.064 174.600 0.109 0.000 1.276 40 S CA 1.210 59.455 58.200 0.076 0.000 1.075 40 S CB -0.969 62.380 63.200 0.249 0.000 0.849 40 S HN 2.474 nan 8.310 nan 0.000 0.494 41 T N 1.930 116.568 114.554 0.141 0.000 6.500 41 T HA -0.335 4.015 4.350 0.000 0.000 0.302 41 T C 0.389 175.153 174.700 0.107 0.000 1.706 41 T CA 1.685 63.883 62.100 0.162 0.000 2.745 41 T CB -2.686 66.355 68.868 0.288 0.000 2.168 41 T HN 1.401 nan 8.240 nan 0.000 1.110 42 N N -0.240 118.487 118.700 0.046 0.000 2.747 42 N HA -0.233 4.507 4.740 0.000 0.000 0.249 42 N C 1.024 176.502 175.510 -0.054 0.000 1.107 42 N CA 2.052 55.104 53.050 0.005 0.000 0.707 42 N CB -1.542 36.967 38.487 0.036 0.000 1.054 42 N HN 1.259 nan 8.380 nan 0.000 0.555 43 S N -0.746 114.900 115.700 -0.090 0.000 2.442 43 S HA -0.176 4.294 4.470 0.000 0.000 0.236 43 S C 0.706 175.205 174.600 -0.169 0.000 1.007 43 S CA 1.139 59.291 58.200 -0.081 0.000 0.965 43 S CB -0.307 62.797 63.200 -0.160 0.000 0.773 43 S HN 0.536 nan 8.310 nan 0.000 0.504 44 Q N 1.509 120.951 119.800 -0.597 0.000 2.417 44 Q HA -0.119 4.221 4.340 0.000 0.000 0.350 44 Q C -2.177 173.235 176.000 -0.980 0.000 1.364 44 Q CA 0.476 55.472 55.803 -1.344 0.000 1.024 44 Q CB -1.517 26.923 28.738 -0.497 0.000 1.235 44 Q HN 0.595 nan 8.270 nan 0.000 0.388 45 P HA -0.003 nan 4.420 nan 0.000 0.237 45 P C -0.956 176.159 177.300 -0.308 0.000 1.723 45 P CA 0.348 63.139 63.100 -0.516 0.000 0.882 45 P CB -0.666 30.776 31.700 -0.429 0.000 1.810 46 W N -0.661 120.548 121.300 -0.152 0.000 3.038 46 W HA 0.721 5.381 4.660 -0.000 0.000 0.347 46 W C -1.583 174.563 176.519 -0.622 0.000 1.219 46 W CA -1.423 55.697 57.345 -0.376 0.000 1.142 46 W CB 0.180 29.346 29.460 -0.491 0.000 1.484 46 W HN -0.023 nan 8.180 nan 0.000 0.586 47 H N -0.316 118.217 119.070 -0.893 0.000 3.046 47 H HA 0.652 5.208 4.556 0.000 0.000 0.363 47 H C -2.022 172.536 175.328 -1.283 0.000 1.203 47 H CA -1.397 53.969 56.048 -1.137 0.000 1.169 47 H CB 1.516 30.238 29.762 -1.732 0.000 1.851 47 H HN 0.321 nan 8.280 nan 0.000 0.546 48 F N 3.897 123.270 119.950 -0.961 0.000 2.529 48 F HA 0.470 4.998 4.527 0.001 0.000 0.320 48 F C -0.438 174.939 175.800 -0.704 0.000 1.118 48 F CA -0.779 56.743 58.000 -0.796 0.000 0.915 48 F CB 1.453 39.938 39.000 -0.858 0.000 1.161 48 F HN 0.271 nan 8.300 nan 0.000 0.445 49 I N 3.650 123.988 120.570 -0.388 0.000 2.321 49 I HA 0.407 4.578 4.170 0.000 0.000 0.291 49 I C -0.842 175.083 176.117 -0.321 0.000 0.998 49 I CA -0.884 60.203 61.300 -0.355 0.000 1.227 49 I CB 1.504 39.200 38.000 -0.507 0.000 1.368 49 I HN 0.262 nan 8.210 nan 0.000 0.466 50 V N 6.461 126.232 119.914 -0.239 0.000 2.293 50 V HA 0.455 4.576 4.120 0.000 0.000 0.275 50 V C 0.424 176.433 176.094 -0.142 0.000 1.021 50 V CA -0.568 61.621 62.300 -0.186 0.000 0.815 50 V CB 1.153 32.894 31.823 -0.136 0.000 1.025 50 V HN 0.813 nan 8.190 nan 0.000 0.448 51 A N 3.564 126.286 122.820 -0.164 0.000 2.276 51 A HA 0.644 4.964 4.320 0.000 0.000 0.300 51 A C 0.943 178.397 177.584 -0.217 0.000 1.235 51 A CA 0.231 52.183 52.037 -0.142 0.000 0.867 51 A CB 0.800 19.737 19.000 -0.106 0.000 1.137 51 A HN 0.995 nan 8.150 nan 0.000 0.527 52 S N 0.975 116.517 115.700 -0.263 0.000 2.589 52 S HA 0.093 4.563 4.470 0.000 0.000 0.235 52 S C 0.882 175.332 174.600 -0.249 0.000 1.051 52 S CA 0.613 58.545 58.200 -0.447 0.000 0.978 52 S CB -0.608 62.149 63.200 -0.739 0.000 0.929 52 S HN 1.079 nan 8.310 nan 0.000 0.523 53 T N 0.698 115.166 114.554 -0.144 0.000 2.868 53 T HA 0.400 4.750 4.350 0.000 0.000 0.292 53 T C 0.839 175.498 174.700 -0.069 0.000 1.028 53 T CA -0.456 61.592 62.100 -0.086 0.000 1.059 53 T CB 0.823 69.661 68.868 -0.049 0.000 0.991 53 T HN -0.033 nan 8.240 nan 0.000 0.531 54 E N 1.253 121.423 120.200 -0.050 0.000 2.085 54 E HA -0.141 4.209 4.350 0.000 0.000 0.194 54 E C 1.998 178.583 176.600 -0.026 0.000 0.994 54 E CA 1.467 57.845 56.400 -0.038 0.000 0.801 54 E CB -0.161 29.524 29.700 -0.026 0.000 0.743 54 E HN 0.837 nan 8.360 nan 0.000 0.453 55 E N 0.006 120.193 120.200 -0.021 0.000 2.072 55 E HA -0.105 4.245 4.350 0.000 0.000 0.191 55 E C 2.180 178.780 176.600 0.000 0.000 0.985 55 E CA 0.918 57.309 56.400 -0.015 0.000 0.801 55 E CB -0.257 29.431 29.700 -0.019 0.000 0.750 55 E HN 0.298 nan 8.360 nan 0.000 0.452 56 G N 1.933 110.740 108.800 0.012 0.000 2.446 56 G HA2 -0.292 3.668 3.960 0.000 0.000 0.217 56 G HA3 -0.292 3.668 3.960 0.000 0.000 0.217 56 G C 1.499 176.449 174.900 0.083 0.000 1.168 56 G CA 0.802 45.947 45.100 0.074 0.000 0.771 56 G HN 0.128 nan 8.290 nan 0.000 0.551 57 K N 0.560 120.962 120.400 0.002 0.000 2.097 57 K HA 0.093 4.413 4.320 0.000 0.000 0.205 57 K C 2.923 179.526 176.600 0.004 0.000 1.050 57 K CA 0.873 57.147 56.287 -0.022 0.000 0.938 57 K CB -0.192 32.267 32.500 -0.068 0.000 0.718 57 K HN 0.272 nan 8.250 nan 0.000 0.442 58 A N 1.659 124.482 122.820 0.005 0.000 1.933 58 A HA -0.167 4.154 4.320 0.000 0.000 0.218 58 A C 2.031 179.628 177.584 0.021 0.000 1.175 58 A CA 1.226 53.266 52.037 0.006 0.000 0.628 58 A CB -0.324 18.673 19.000 -0.004 0.000 0.814 58 A HN 0.205 nan 8.150 nan 0.000 0.444 59 R N -0.755 119.766 120.500 0.036 0.000 2.075 59 R HA -0.058 4.283 4.340 0.000 0.000 0.232 59 R C 2.000 178.394 176.300 0.157 0.000 1.126 59 R CA 1.405 57.519 56.100 0.023 0.000 0.963 59 R CB -0.516 29.725 30.300 -0.098 0.000 0.858 59 R HN 0.385 nan 8.270 nan 0.000 0.435 60 V N 1.111 121.165 119.914 0.235 0.000 2.407 60 V HA -0.204 3.917 4.120 0.000 0.000 0.248 60 V C 2.360 178.489 176.094 0.059 0.000 1.055 60 V CA 1.873 64.277 62.300 0.172 0.000 1.049 60 V CB -0.658 31.164 31.823 -0.001 0.000 0.662 60 V HN 0.394 nan 8.190 nan 0.000 0.455 61 A N -0.380 122.458 122.820 0.030 0.000 2.125 61 A HA -0.209 4.111 4.320 0.000 0.000 0.219 61 A C 2.205 179.811 177.584 0.037 0.000 1.156 61 A CA 1.511 53.556 52.037 0.013 0.000 0.671 61 A CB -0.461 18.542 19.000 0.006 0.000 0.794 61 A HN 0.574 nan 8.150 nan 0.000 0.459 62 K N 0.487 120.918 120.400 0.052 0.000 2.280 62 K HA -0.117 4.203 4.320 0.000 0.000 0.202 62 K C 2.094 178.745 176.600 0.084 0.000 1.047 62 K CA 1.427 57.748 56.287 0.055 0.000 0.942 62 K CB -0.161 32.364 32.500 0.042 0.000 0.739 62 K HN 0.684 nan 8.250 nan 0.000 0.457 63 S N 0.385 116.149 115.700 0.107 0.000 2.515 63 S HA 0.024 4.495 4.470 0.000 0.000 0.231 63 S C 1.507 176.199 174.600 0.153 0.000 0.987 63 S CA 0.467 58.763 58.200 0.160 0.000 0.936 63 S CB 0.123 63.465 63.200 0.237 0.000 0.766 63 S HN 0.206 nan 8.310 nan 0.000 0.528 64 A N 1.105 123.982 122.820 0.094 0.000 2.929 64 A HA 0.774 5.094 4.320 0.000 0.000 0.279 64 A C 0.749 178.395 177.584 0.103 0.000 1.418 64 A CA -0.123 51.958 52.037 0.074 0.000 1.035 64 A CB -1.008 17.990 19.000 -0.003 0.000 1.047 64 A HN 0.702 nan 8.150 nan 0.000 0.609 65 A N -0.943 121.965 122.820 0.146 0.000 2.257 65 A HA 0.762 5.083 4.320 0.000 0.000 0.289 65 A C 1.318 178.954 177.584 0.087 0.000 1.095 65 A CA 0.335 52.434 52.037 0.103 0.000 0.836 65 A CB -0.173 18.878 19.000 0.086 0.000 1.111 65 A HN 2.137 nan 8.150 nan 0.000 0.497 66 G N -0.103 108.719 108.800 0.036 0.000 2.556 66 G HA2 -0.296 3.664 3.960 0.000 0.000 0.283 66 G HA3 -0.296 3.664 3.960 0.000 0.000 0.283 66 G C 1.151 176.034 174.900 -0.027 0.000 1.177 66 G CA 1.606 46.699 45.100 -0.011 0.000 0.978 66 G HN 2.153 nan 8.290 nan 0.000 0.554 67 T N -2.488 111.993 114.554 -0.121 0.000 3.051 67 T HA 0.036 4.386 4.350 0.000 0.000 0.269 67 T C 1.825 176.526 174.700 0.001 0.000 1.127 67 T CA 2.172 64.233 62.100 -0.065 0.000 1.107 67 T CB -0.154 68.632 68.868 -0.137 0.000 0.898 67 T HN 0.558 nan 8.240 nan 0.000 0.517 68 Y N 0.688 120.955 120.300 -0.055 0.000 2.502 68 Y HA 0.392 4.942 4.550 -0.000 0.000 0.295 68 Y C 2.296 177.912 175.900 -0.474 0.000 1.193 68 Y CA -1.336 56.530 58.100 -0.390 0.000 1.295 68 Y CB -0.794 37.532 38.460 -0.223 0.000 1.059 68 Y HN 0.162 nan 8.280 nan 0.000 0.514 69 V N 0.975 120.862 119.914 -0.044 0.000 2.688 69 V HA -0.311 3.809 4.120 0.000 0.000 0.256 69 V C 2.058 178.164 176.094 0.019 0.000 1.084 69 V CA 1.933 64.237 62.300 0.007 0.000 1.103 69 V CB -0.768 31.099 31.823 0.074 0.000 0.688 69 V HN 0.500 nan 8.190 nan 0.000 0.480 70 F N 0.187 120.227 119.950 0.151 0.000 2.546 70 F HA 0.067 4.593 4.527 -0.000 0.000 0.298 70 F C 1.669 177.564 175.800 0.158 0.000 1.120 70 F CA 1.105 59.194 58.000 0.148 0.000 1.456 70 F CB -0.910 38.180 39.000 0.149 0.000 1.088 70 F HN 0.209 nan 8.300 nan 0.000 0.572 71 N N 0.553 119.118 118.700 -0.225 0.000 2.220 71 N HA -0.040 4.700 4.740 0.000 0.000 0.195 71 N C 1.693 177.198 175.510 -0.010 0.000 1.123 71 N CA 0.445 53.453 53.050 -0.070 0.000 0.874 71 N CB -0.093 38.273 38.487 -0.201 0.000 0.995 71 N HN 0.585 nan 8.380 nan 0.000 0.498 72 E N 1.694 121.892 120.200 -0.003 0.000 2.038 72 E HA -0.135 4.215 4.350 0.000 0.000 0.195 72 E C 1.559 178.185 176.600 0.043 0.000 1.000 72 E CA 1.023 57.434 56.400 0.019 0.000 0.803 72 E CB 0.199 29.919 29.700 0.032 0.000 0.750 72 E HN 0.145 nan 8.360 nan 0.000 0.448 73 R N 0.420 120.969 120.500 0.082 0.000 2.120 73 R HA -0.116 4.224 4.340 0.000 0.000 0.234 73 R C 2.377 178.747 176.300 0.117 0.000 1.123 73 R CA 1.251 57.410 56.100 0.099 0.000 0.975 73 R CB -0.220 30.158 30.300 0.130 0.000 0.866 73 R HN 0.218 nan 8.270 nan 0.000 0.446 74 K N 0.241 120.729 120.400 0.147 0.000 2.063 74 K HA -0.105 4.215 4.320 0.000 0.000 0.208 74 K C 2.153 178.731 176.600 -0.037 0.000 1.048 74 K CA 1.563 57.967 56.287 0.194 0.000 0.928 74 K CB -0.104 32.532 32.500 0.226 0.000 0.713 74 K HN 0.169 nan 8.250 nan 0.000 0.442 75 M N 0.426 119.997 119.600 -0.048 0.000 2.254 75 M HA -0.083 4.398 4.480 0.000 0.000 0.265 75 M C 2.028 178.266 176.300 -0.103 0.000 1.066 75 M CA 1.288 56.521 55.300 -0.112 0.000 1.123 75 M CB -0.126 32.423 32.600 -0.085 0.000 1.388 75 M HN 0.099 nan 8.290 nan 0.000 0.425 76 L N -0.368 120.827 121.223 -0.047 0.000 2.095 76 L HA -0.134 4.206 4.340 0.000 0.000 0.204 76 L C 1.722 178.571 176.870 -0.035 0.000 1.080 76 L CA 0.741 55.562 54.840 -0.031 0.000 0.759 76 L CB -0.559 41.502 42.059 0.005 0.000 0.914 76 L HN 0.238 nan 8.230 nan 0.000 0.439 77 D N 0.587 120.983 120.400 -0.008 0.000 2.249 77 D HA 0.056 4.696 4.640 0.000 0.000 0.205 77 D C 1.093 177.374 176.300 -0.031 0.000 0.962 77 D CA 0.476 54.495 54.000 0.033 0.000 0.860 77 D CB 0.003 40.889 40.800 0.144 0.000 0.955 77 D HN 0.197 nan 8.370 nan 0.000 0.505 78 A N 0.598 123.249 122.820 -0.281 0.000 2.448 78 A HA 0.146 4.466 4.320 0.000 0.000 0.239 78 A C 1.678 179.133 177.584 -0.215 0.000 1.080 78 A CA 0.303 52.020 52.037 -0.534 0.000 0.779 78 A CB 0.638 18.996 19.000 -1.070 0.000 1.026 78 A HN 0.070 nan 8.150 nan 0.000 0.499 79 S N 0.128 115.767 115.700 -0.102 0.000 2.345 79 S HA -0.055 4.415 4.470 0.000 0.000 0.220 79 S C 0.529 175.112 174.600 -0.029 0.000 1.031 79 S CA 1.378 59.598 58.200 0.033 0.000 0.996 79 S CB -0.393 62.925 63.200 0.197 0.000 0.882 79 S HN 0.795 nan 8.310 nan 0.000 0.445 80 H N -0.728 118.253 119.070 -0.148 0.000 2.589 80 H HA 0.615 5.171 4.556 0.000 0.000 0.351 80 H C -1.226 173.999 175.328 -0.171 0.000 1.074 80 H CA -0.545 55.422 56.048 -0.134 0.000 1.203 80 H CB 1.807 31.511 29.762 -0.097 0.000 1.558 80 H HN 0.033 nan 8.280 nan 0.000 0.522 81 V N 4.250 124.104 119.914 -0.100 0.000 2.378 81 V HA 0.277 4.398 4.120 0.000 0.000 0.288 81 V C -0.400 175.593 176.094 -0.169 0.000 1.016 81 V CA -0.783 61.428 62.300 -0.149 0.000 0.840 81 V CB 1.595 33.308 31.823 -0.183 0.000 0.994 81 V HN 0.512 nan 8.190 nan 0.000 0.431 82 V N 5.903 125.716 119.914 -0.168 0.000 2.370 82 V HA 0.379 4.499 4.120 0.000 0.000 0.279 82 V C 0.026 175.971 176.094 -0.249 0.000 1.029 82 V CA -0.566 61.560 62.300 -0.290 0.000 0.870 82 V CB 1.729 33.261 31.823 -0.485 0.000 0.984 82 V HN 0.599 nan 8.190 nan 0.000 0.451 83 V N 5.910 125.631 119.914 -0.322 0.000 2.350 83 V HA 0.388 4.508 4.120 0.000 0.000 0.276 83 V C -0.307 175.651 176.094 -0.226 0.000 1.028 83 V CA -0.372 61.764 62.300 -0.273 0.000 0.860 83 V CB 0.815 32.410 31.823 -0.381 0.000 0.990 83 V HN 0.628 nan 8.190 nan 0.000 0.453 84 F N 3.908 123.718 119.950 -0.233 0.000 2.421 84 F HA 0.437 4.964 4.527 0.000 0.000 0.358 84 F C 0.660 176.348 175.800 -0.187 0.000 1.115 84 F CA -0.157 57.739 58.000 -0.172 0.000 1.160 84 F CB 0.641 39.542 39.000 -0.165 0.000 1.123 84 F HN 0.403 nan 8.300 nan 0.000 0.508 85 C N 2.517 121.720 119.300 -0.162 0.000 2.493 85 C HA 0.920 5.381 4.460 0.000 0.000 0.326 85 C C 0.223 175.197 174.990 -0.026 0.000 1.200 85 C CA -1.017 57.953 59.018 -0.079 0.000 1.739 85 C CB 0.936 28.588 27.740 -0.146 0.000 2.300 85 C HN 0.925 nan 8.230 nan 0.000 0.500 86 A N 1.789 124.671 122.820 0.102 0.000 2.337 86 A HA 0.695 5.015 4.320 0.000 0.000 0.331 86 A C -0.462 177.228 177.584 0.176 0.000 1.137 86 A CA -0.585 51.522 52.037 0.116 0.000 0.807 86 A CB 0.554 19.608 19.000 0.091 0.000 1.250 86 A HN 0.891 nan 8.150 nan 0.000 0.468 87 K N 0.295 120.728 120.400 0.055 0.000 2.380 87 K HA 0.181 4.501 4.320 0.000 0.000 0.267 87 K C 1.138 177.647 176.600 -0.152 0.000 0.990 87 K CA 0.740 56.911 56.287 -0.192 0.000 0.946 87 K CB 0.465 32.706 32.500 -0.431 0.000 0.937 87 K HN 0.822 nan 8.250 nan 0.000 0.491 88 T N -1.543 112.882 114.554 -0.215 0.000 3.081 88 T HA 0.228 4.578 4.350 0.000 0.000 0.255 88 T C 0.380 175.022 174.700 -0.097 0.000 1.113 88 T CA -0.008 62.022 62.100 -0.117 0.000 1.082 88 T CB 0.222 69.021 68.868 -0.115 0.000 0.939 88 T HN 0.556 nan 8.240 nan 0.000 0.506 89 A N 0.712 123.450 122.820 -0.136 0.000 2.577 89 A HA 0.688 5.008 4.320 0.000 0.000 0.297 89 A C -1.165 176.365 177.584 -0.090 0.000 1.060 89 A CA -0.989 51.002 52.037 -0.077 0.000 0.697 89 A CB 1.173 20.133 19.000 -0.067 0.000 1.281 89 A HN 0.212 nan 8.150 nan 0.000 0.402 90 M N 3.563 123.160 119.600 -0.005 0.000 2.094 90 M HA 0.323 4.803 4.480 0.000 0.000 0.348 90 M C -0.479 175.858 176.300 0.060 0.000 1.267 90 M CA -0.966 54.356 55.300 0.037 0.000 1.125 90 M CB -0.208 32.490 32.600 0.164 0.000 1.527 90 M HN 0.693 nan 8.290 nan 0.000 0.447 91 D N 2.567 123.001 120.400 0.057 0.000 2.253 91 D HA 0.170 4.810 4.640 0.000 0.000 0.249 91 D C -0.251 176.135 176.300 0.143 0.000 1.049 91 D CA -0.445 53.602 54.000 0.078 0.000 0.929 91 D CB 0.880 41.709 40.800 0.048 0.000 1.176 91 D HN 0.459 nan 8.370 nan 0.000 0.437 92 D N 1.025 121.494 120.400 0.114 0.000 2.149 92 D HA -0.155 4.485 4.640 0.000 0.000 0.198 92 D C 1.990 178.380 176.300 0.152 0.000 0.990 92 D CA 1.715 55.794 54.000 0.133 0.000 0.839 92 D CB -0.411 40.450 40.800 0.102 0.000 0.948 92 D HN 0.620 nan 8.370 nan 0.000 0.460 93 A N 1.035 123.937 122.820 0.136 0.000 1.917 93 A HA -0.206 4.114 4.320 0.000 0.000 0.219 93 A C 2.173 179.857 177.584 0.168 0.000 1.182 93 A CA 1.353 53.467 52.037 0.129 0.000 0.633 93 A CB -1.206 17.866 19.000 0.120 0.000 0.819 93 A HN 0.450 nan 8.150 nan 0.000 0.448 94 W N 0.531 121.847 121.300 0.026 0.000 2.381 94 W HA -0.128 4.533 4.660 0.002 0.000 0.301 94 W C 1.739 178.287 176.519 0.048 0.000 1.205 94 W CA 1.584 58.944 57.345 0.024 0.000 1.285 94 W CB -0.265 29.195 29.460 0.001 0.000 1.133 94 W HN 0.322 nan 8.180 nan 0.000 0.521 95 L N 0.414 121.773 121.223 0.226 0.000 2.083 95 L HA -0.240 4.100 4.340 0.000 0.000 0.209 95 L C 2.395 179.340 176.870 0.124 0.000 1.083 95 L CA 1.723 56.666 54.840 0.171 0.000 0.752 95 L CB -0.969 41.220 42.059 0.217 0.000 0.899 95 L HN -0.074 nan 8.230 nan 0.000 0.433 96 E N 0.287 120.551 120.200 0.107 0.000 2.072 96 E HA -0.178 4.172 4.350 0.000 0.000 0.191 96 E C 2.362 178.930 176.600 -0.053 0.000 0.985 96 E CA 1.043 57.460 56.400 0.029 0.000 0.801 96 E CB 0.040 29.744 29.700 0.008 0.000 0.750 96 E HN 0.115 nan 8.360 nan 0.000 0.452 97 R N -0.067 120.357 120.500 -0.126 0.000 2.091 97 R HA -0.103 4.237 4.340 0.000 0.000 0.238 97 R C 2.293 178.447 176.300 -0.243 0.000 1.136 97 R CA 1.319 57.282 56.100 -0.228 0.000 0.959 97 R CB -0.708 29.341 30.300 -0.419 0.000 0.856 97 R HN 0.205 nan 8.270 nan 0.000 0.437 98 V N 0.225 119.975 119.914 -0.272 0.000 2.261 98 V HA -0.192 3.928 4.120 0.000 0.000 0.246 98 V C 2.398 178.484 176.094 -0.013 0.000 1.047 98 V CA 1.666 63.859 62.300 -0.179 0.000 1.015 98 V CB -0.542 31.199 31.823 -0.136 0.000 0.642 98 V HN 0.141 nan 8.190 nan 0.000 0.446 99 V N 0.111 120.064 119.914 0.066 0.000 2.515 99 V HA -0.216 3.904 4.120 0.000 0.000 0.250 99 V C 2.172 178.368 176.094 0.169 0.000 1.058 99 V CA 2.312 64.720 62.300 0.179 0.000 1.064 99 V CB -0.462 31.460 31.823 0.165 0.000 0.675 99 V HN 0.599 nan 8.190 nan 0.000 0.461 100 D N -0.685 119.743 120.400 0.046 0.000 2.178 100 D HA -0.164 4.477 4.640 0.000 0.000 0.202 100 D C 2.075 178.395 176.300 0.033 0.000 0.974 100 D CA 1.389 55.409 54.000 0.033 0.000 0.841 100 D CB -0.085 40.701 40.800 -0.023 0.000 0.953 100 D HN 0.522 nan 8.370 nan 0.000 0.478 101 Q N 1.150 120.946 119.800 -0.007 0.000 2.123 101 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 101 Q C 1.747 177.736 176.000 -0.019 0.000 0.966 101 Q CA 1.273 57.058 55.803 -0.030 0.000 0.845 101 Q CB -0.055 28.635 28.738 -0.080 0.000 0.907 101 Q HN 0.257 nan 8.270 nan 0.000 0.439 102 E N 0.042 120.244 120.200 0.003 0.000 2.153 102 E HA -0.218 4.132 4.350 0.000 0.000 0.194 102 E C 1.746 178.238 176.600 -0.179 0.000 0.988 102 E CA 1.091 57.426 56.400 -0.108 0.000 0.811 102 E CB -0.007 29.629 29.700 -0.107 0.000 0.746 102 E HN 0.570 nan 8.360 nan 0.000 0.466 103 E N 0.768 121.035 120.200 0.111 0.000 2.047 103 E HA -0.164 4.186 4.350 0.000 0.000 0.191 103 E C 2.049 178.680 176.600 0.052 0.000 0.987 103 E CA 0.932 57.452 56.400 0.201 0.000 0.799 103 E CB -0.061 29.817 29.700 0.296 0.000 0.752 103 E HN 0.168 nan 8.360 nan 0.000 0.449 104 A N 1.134 123.972 122.820 0.031 0.000 1.972 104 A HA -0.173 4.147 4.320 0.000 0.000 0.219 104 A C 1.615 179.192 177.584 -0.011 0.000 1.169 104 A CA 1.710 53.753 52.037 0.010 0.000 0.635 104 A CB -0.292 18.711 19.000 0.004 0.000 0.810 104 A HN 0.285 nan 8.150 nan 0.000 0.446 105 D N -1.152 119.225 120.400 -0.037 0.000 2.340 105 D HA 0.235 4.875 4.640 0.000 0.000 0.220 105 D C 1.207 177.468 176.300 -0.066 0.000 1.039 105 D CA 1.037 55.011 54.000 -0.044 0.000 0.866 105 D CB -0.001 40.771 40.800 -0.046 0.000 0.913 105 D HN 0.594 nan 8.370 nan 0.000 0.523 106 G N 1.729 110.480 108.800 -0.081 0.000 2.171 106 G HA2 -0.337 3.623 3.960 0.000 0.000 0.238 106 G HA3 -0.337 3.623 3.960 0.000 0.000 0.238 106 G C 0.954 175.761 174.900 -0.154 0.000 1.039 106 G CA -0.150 44.903 45.100 -0.079 0.000 0.759 106 G HN 0.321 nan 8.290 nan 0.000 0.501 107 R N -1.330 118.960 120.500 -0.350 0.000 2.297 107 R HA 0.279 4.620 4.340 0.000 0.000 0.197 107 R C -0.059 175.912 176.300 -0.548 0.000 0.943 107 R CA 0.476 56.274 56.100 -0.503 0.000 1.038 107 R CB 0.198 30.079 30.300 -0.698 0.000 0.957 107 R HN 0.353 nan 8.270 nan 0.000 0.484 108 F N -0.244 119.719 119.950 0.021 0.000 2.482 108 F HA 0.344 4.871 4.527 0.000 0.000 0.331 108 F C 0.908 176.718 175.800 0.016 0.000 1.115 108 F CA -1.445 56.567 58.000 0.020 0.000 0.955 108 F CB 1.179 40.190 39.000 0.019 0.000 1.136 108 F HN -0.251 nan 8.300 nan 0.000 0.452 109 N N 0.331 119.149 118.700 0.197 0.000 2.392 109 N HA 0.015 4.756 4.740 0.000 0.000 0.177 109 N C 0.288 175.856 175.510 0.098 0.000 1.066 109 N CA 0.570 53.688 53.050 0.112 0.000 0.895 109 N CB 0.579 39.112 38.487 0.078 0.000 0.988 109 N HN 0.744 nan 8.380 nan 0.000 0.457 110 T N -3.333 111.288 114.554 0.111 0.000 2.864 110 T HA 0.402 4.753 4.350 0.000 0.000 0.299 110 T C -2.508 172.210 174.700 0.030 0.000 1.166 110 T CA -1.510 60.626 62.100 0.059 0.000 1.007 110 T CB 2.566 71.457 68.868 0.038 0.000 1.219 110 T HN -0.347 nan 8.240 nan 0.000 0.506 111 P HA 0.050 nan 4.420 nan 0.000 0.219 111 P C 1.078 178.329 177.300 -0.081 0.000 1.150 111 P CA 0.849 63.923 63.100 -0.043 0.000 0.814 111 P CB 0.119 31.803 31.700 -0.027 0.000 0.787 112 E N -0.166 120.006 120.200 -0.048 0.000 2.110 112 E HA -0.136 4.214 4.350 0.000 0.000 0.193 112 E C 2.116 178.668 176.600 -0.079 0.000 0.988 112 E CA 1.473 57.843 56.400 -0.050 0.000 0.804 112 E CB -1.005 28.683 29.700 -0.020 0.000 0.745 112 E HN 0.140 nan 8.360 nan 0.000 0.458 113 A N 1.043 123.823 122.820 -0.068 0.000 1.933 113 A HA -0.238 4.082 4.320 0.000 0.000 0.218 113 A C 2.076 179.428 177.584 -0.387 0.000 1.175 113 A CA 1.735 53.731 52.037 -0.069 0.000 0.628 113 A CB -0.398 18.668 19.000 0.111 0.000 0.814 113 A HN 0.132 nan 8.150 nan 0.000 0.444 114 K N -0.339 119.667 120.400 -0.658 0.000 2.057 114 K HA -0.034 4.286 4.320 0.000 0.000 0.206 114 K C 2.158 178.447 176.600 -0.518 0.000 1.050 114 K CA 1.120 56.699 56.287 -1.179 0.000 0.935 114 K CB -0.319 31.715 32.500 -0.777 0.000 0.715 114 K HN 0.342 nan 8.250 nan 0.000 0.439 115 A N 1.105 123.767 122.820 -0.263 0.000 1.902 115 A HA -0.095 4.225 4.320 0.000 0.000 0.217 115 A C 2.311 179.868 177.584 -0.045 0.000 1.181 115 A CA 1.843 53.821 52.037 -0.099 0.000 0.623 115 A CB -0.750 18.211 19.000 -0.065 0.000 0.818 115 A HN 0.482 nan 8.150 nan 0.000 0.443 116 A N 0.070 122.845 122.820 -0.076 0.000 1.930 116 A HA -0.198 4.122 4.320 0.000 0.000 0.217 116 A C 2.079 179.667 177.584 0.005 0.000 1.175 116 A CA 1.670 53.692 52.037 -0.026 0.000 0.627 116 A CB -0.670 18.321 19.000 -0.015 0.000 0.815 116 A HN 0.646 nan 8.150 nan 0.000 0.443 117 N N -0.940 117.740 118.700 -0.032 0.000 2.142 117 N HA -0.233 4.507 4.740 0.000 0.000 0.186 117 N C 1.784 177.359 175.510 0.109 0.000 1.023 117 N CA 1.827 54.918 53.050 0.068 0.000 0.852 117 N CB -0.318 38.222 38.487 0.089 0.000 0.998 117 N HN 0.684 nan 8.380 nan 0.000 0.424 118 H N 1.205 120.252 119.070 -0.038 0.000 2.357 118 H HA -0.005 4.552 4.556 0.001 0.000 0.301 118 H C 2.253 177.606 175.328 0.041 0.000 1.082 118 H CA 1.928 57.980 56.048 0.006 0.000 1.342 118 H CB -0.121 29.617 29.762 -0.041 0.000 1.389 118 H HN 0.121 nan 8.280 nan 0.000 0.511 119 K N -0.447 119.930 120.400 -0.040 0.000 2.057 119 K HA -0.101 4.219 4.320 0.000 0.000 0.207 119 K C 2.376 178.957 176.600 -0.032 0.000 1.049 119 K CA 1.342 57.580 56.287 -0.081 0.000 0.931 119 K CB -0.508 31.977 32.500 -0.024 0.000 0.714 119 K HN 0.429 nan 8.250 nan 0.000 0.440 120 G N 0.984 109.812 108.800 0.046 0.000 2.418 120 G HA2 -0.278 3.683 3.960 0.000 0.000 0.217 120 G HA3 -0.278 3.683 3.960 0.000 0.000 0.217 120 G C 1.555 176.630 174.900 0.292 0.000 1.158 120 G CA 0.774 45.971 45.100 0.162 0.000 0.771 120 G HN 0.328 nan 8.290 nan 0.000 0.545 121 R N -0.213 120.416 120.500 0.214 0.000 2.081 121 R HA -0.065 4.275 4.340 0.000 0.000 0.235 121 R C 2.577 178.970 176.300 0.156 0.000 1.131 121 R CA 1.874 58.124 56.100 0.250 0.000 0.960 121 R CB -0.545 29.870 30.300 0.192 0.000 0.856 121 R HN 0.298 nan 8.270 nan 0.000 0.436 122 T N 0.113 114.653 114.554 -0.023 0.000 2.746 122 T HA -0.206 4.144 4.350 0.000 0.000 0.267 122 T C 1.319 175.982 174.700 -0.063 0.000 1.039 122 T CA 1.579 63.629 62.100 -0.083 0.000 1.142 122 T CB -0.442 68.290 68.868 -0.228 0.000 0.866 122 T HN 0.424 nan 8.240 nan 0.000 0.444 123 Y N 0.890 121.074 120.300 -0.194 0.000 2.145 123 Y HA -0.153 4.398 4.550 0.002 0.000 0.286 123 Y C 1.789 177.428 175.900 -0.436 0.000 1.145 123 Y CA 1.362 59.256 58.100 -0.345 0.000 1.148 123 Y CB -0.450 37.719 38.460 -0.485 0.000 0.981 123 Y HN 0.164 nan 8.280 nan 0.000 0.507 124 F N -0.076 119.818 119.950 -0.093 0.000 2.259 124 F HA -0.009 4.517 4.527 -0.000 0.000 0.298 124 F C 2.547 178.106 175.800 -0.402 0.000 1.088 124 F CA 0.978 58.821 58.000 -0.263 0.000 1.358 124 F CB -1.100 37.895 39.000 -0.010 0.000 1.040 124 F HN 0.167 nan 8.300 nan 0.000 0.505 125 A N 0.037 122.827 122.820 -0.050 0.000 1.877 125 A HA -0.179 4.141 4.320 0.000 0.000 0.216 125 A C 1.994 179.493 177.584 -0.141 0.000 1.186 125 A CA 2.009 54.025 52.037 -0.035 0.000 0.620 125 A CB -0.820 18.283 19.000 0.172 0.000 0.822 125 A HN 0.233 nan 8.150 nan 0.000 0.443 126 D N -0.679 119.600 120.400 -0.202 0.000 2.144 126 D HA -0.178 4.462 4.640 0.000 0.000 0.199 126 D C 1.823 177.919 176.300 -0.340 0.000 0.984 126 D CA 1.392 55.254 54.000 -0.229 0.000 0.834 126 D CB -0.407 40.247 40.800 -0.243 0.000 0.955 126 D HN 0.520 nan 8.370 nan 0.000 0.465 127 M N -0.063 119.208 119.600 -0.549 0.000 2.260 127 M HA -0.224 4.256 4.480 0.000 0.000 0.261 127 M C 1.260 177.158 176.300 -0.670 0.000 1.066 127 M CA 1.627 56.524 55.300 -0.671 0.000 1.082 127 M CB 0.080 32.176 32.600 -0.841 0.000 1.388 127 M HN 0.125 nan 8.290 nan 0.000 0.419 128 H N -1.417 117.447 119.070 -0.343 0.000 2.681 128 H HA 0.172 4.728 4.556 -0.000 0.000 0.268 128 H C 1.840 177.105 175.328 -0.105 0.000 0.967 128 H CA 0.417 56.325 56.048 -0.234 0.000 1.233 128 H CB 0.148 29.720 29.762 -0.316 0.000 1.445 128 H HN 0.459 nan 8.280 nan 0.000 0.494 129 R N 0.376 120.875 120.500 -0.001 0.000 2.052 129 R HA 0.013 4.353 4.340 0.000 0.000 0.224 129 R C 2.277 178.560 176.300 -0.029 0.000 1.149 129 R CA 1.003 57.109 56.100 0.011 0.000 0.962 129 R CB -0.102 30.207 30.300 0.016 0.000 0.856 129 R HN -0.038 nan 8.270 nan 0.000 0.433 130 V N 1.955 121.827 119.914 -0.071 0.000 2.251 130 V HA -0.189 3.932 4.120 0.000 0.000 0.237 130 V C 1.658 177.703 176.094 -0.082 0.000 1.040 130 V CA 1.800 64.056 62.300 -0.073 0.000 1.005 130 V CB -0.569 31.198 31.823 -0.092 0.000 0.645 130 V HN 0.263 nan 8.190 nan 0.000 0.458 131 D N 0.476 120.801 120.400 -0.125 0.000 2.143 131 D HA -0.208 4.432 4.640 0.000 0.000 0.230 131 D C 2.091 178.335 176.300 -0.095 0.000 1.058 131 D CA 1.495 55.420 54.000 -0.125 0.000 0.947 131 D CB -0.745 39.943 40.800 -0.187 0.000 1.269 131 D HN 0.223 nan 8.370 nan 0.000 0.498 132 L N 0.160 121.314 121.223 -0.115 0.000 2.043 132 L HA -0.217 4.124 4.340 0.000 0.000 0.212 132 L C 0.458 177.317 176.870 -0.018 0.000 1.075 132 L CA 1.534 56.337 54.840 -0.062 0.000 0.752 132 L CB -0.176 41.846 42.059 -0.062 0.000 0.891 132 L HN 0.264 nan 8.230 nan 0.000 0.432 133 K N 0.006 120.400 120.400 -0.010 0.000 3.167 133 K HA -0.173 4.147 4.320 0.000 0.000 0.272 133 K C -0.231 176.397 176.600 0.047 0.000 1.137 133 K CA 0.739 57.035 56.287 0.015 0.000 0.800 133 K CB -1.807 30.693 32.500 0.000 0.000 1.253 133 K HN 0.610 nan 8.250 nan 0.000 0.497 134 D N -0.440 120.015 120.400 0.091 0.000 2.720 134 D HA -0.017 4.623 4.640 0.000 0.000 0.285 134 D C 0.726 177.128 176.300 0.170 0.000 1.359 134 D CA 0.046 54.117 54.000 0.119 0.000 0.818 134 D CB 0.229 41.108 40.800 0.131 0.000 1.108 134 D HN 0.248 nan 8.370 nan 0.000 0.474 135 D N 1.519 122.027 120.400 0.180 0.000 2.218 135 D HA -0.244 4.397 4.640 0.000 0.000 0.204 135 D C 1.213 177.621 176.300 0.179 0.000 0.976 135 D CA 0.938 55.093 54.000 0.258 0.000 0.853 135 D CB -0.208 40.737 40.800 0.241 0.000 0.939 135 D HN 0.329 nan 8.370 nan 0.000 0.481 136 D N 0.885 121.347 120.400 0.104 0.000 2.117 136 D HA -0.231 4.409 4.640 0.000 0.000 0.197 136 D C 1.861 178.202 176.300 0.068 0.000 0.987 136 D CA 1.160 55.197 54.000 0.062 0.000 0.829 136 D CB -0.535 40.290 40.800 0.042 0.000 0.961 136 D HN 0.133 nan 8.370 nan 0.000 0.460 137 Q N -0.627 119.224 119.800 0.086 0.000 2.083 137 Q HA -0.061 4.279 4.340 0.000 0.000 0.198 137 Q C 2.020 178.076 176.000 0.093 0.000 0.969 137 Q CA 0.788 56.636 55.803 0.075 0.000 0.838 137 Q CB -0.812 27.970 28.738 0.073 0.000 0.900 137 Q HN 0.531 nan 8.270 nan 0.000 0.436 138 W N 1.408 122.627 121.300 -0.136 0.000 2.358 138 W HA -0.108 4.552 4.660 -0.000 0.000 0.303 138 W C 1.887 178.325 176.519 -0.135 0.000 1.208 138 W CA 1.475 58.662 57.345 -0.264 0.000 1.274 138 W CB -0.293 28.756 29.460 -0.686 0.000 1.138 138 W HN 0.062 nan 8.180 nan 0.000 0.515 139 M N 0.084 119.598 119.600 -0.142 0.000 2.156 139 M HA -0.099 4.381 4.480 0.000 0.000 0.264 139 M C 2.355 178.597 176.300 -0.097 0.000 1.067 139 M CA 1.770 56.905 55.300 -0.276 0.000 1.131 139 M CB -0.979 31.523 32.600 -0.163 0.000 1.368 139 M HN 0.089 nan 8.290 nan 0.000 0.416 140 A N 0.880 123.707 122.820 0.012 0.000 1.940 140 A HA -0.192 4.128 4.320 0.000 0.000 0.219 140 A C 2.101 179.789 177.584 0.173 0.000 1.176 140 A CA 1.804 53.916 52.037 0.126 0.000 0.631 140 A CB -0.537 18.535 19.000 0.119 0.000 0.814 140 A HN 0.432 nan 8.150 nan 0.000 0.446 141 K N -0.639 119.789 120.400 0.047 0.000 2.097 141 K HA -0.143 4.177 4.320 0.000 0.000 0.206 141 K C 2.233 178.887 176.600 0.091 0.000 1.049 141 K CA 1.394 57.709 56.287 0.046 0.000 0.933 141 K CB -0.119 32.386 32.500 0.009 0.000 0.717 141 K HN 0.434 nan 8.250 nan 0.000 0.442 142 Q N 0.324 120.117 119.800 -0.011 0.000 2.167 142 Q HA -0.094 4.247 4.340 0.000 0.000 0.202 142 Q C 2.249 178.445 176.000 0.327 0.000 0.970 142 Q CA 1.049 56.891 55.803 0.064 0.000 0.855 142 Q CB -0.386 28.251 28.738 -0.169 0.000 0.911 142 Q HN 0.155 nan 8.270 nan 0.000 0.438 143 V N 0.126 120.237 119.914 0.328 0.000 2.427 143 V HA -0.233 3.887 4.120 0.000 0.000 0.248 143 V C 1.893 178.114 176.094 0.212 0.000 1.051 143 V CA 1.449 63.979 62.300 0.384 0.000 1.048 143 V CB -0.709 31.295 31.823 0.302 0.000 0.666 143 V HN 0.218 nan 8.190 nan 0.000 0.456 144 Y N -0.377 119.962 120.300 0.065 0.000 2.293 144 Y HA -0.162 4.389 4.550 0.001 0.000 0.291 144 Y C 2.232 178.131 175.900 -0.002 0.000 1.137 144 Y CA 1.547 59.638 58.100 -0.015 0.000 1.202 144 Y CB -0.262 38.195 38.460 -0.004 0.000 0.990 144 Y HN 0.155 nan 8.280 nan 0.000 0.537 145 L N -0.046 121.304 121.223 0.211 0.000 2.046 145 L HA -0.261 4.079 4.340 0.000 0.000 0.208 145 L C 2.425 179.368 176.870 0.122 0.000 1.077 145 L CA 1.597 56.531 54.840 0.156 0.000 0.747 145 L CB -0.459 41.701 42.059 0.169 0.000 0.896 145 L HN 0.229 nan 8.230 nan 0.000 0.432 146 N N -0.137 118.651 118.700 0.146 0.000 2.104 146 N HA -0.184 4.556 4.740 0.000 0.000 0.190 146 N C 1.762 177.299 175.510 0.044 0.000 1.024 146 N CA 1.953 55.046 53.050 0.073 0.000 0.853 146 N CB -0.187 38.290 38.487 -0.017 0.000 1.008 146 N HN 0.267 nan 8.380 nan 0.000 0.424 147 V N 0.819 120.623 119.914 -0.182 0.000 2.287 147 V HA -0.190 3.930 4.120 0.000 0.000 0.248 147 V C 2.532 178.552 176.094 -0.122 0.000 1.053 147 V CA 2.046 64.058 62.300 -0.480 0.000 1.027 147 V CB -1.298 30.062 31.823 -0.770 0.000 0.646 147 V HN 0.449 nan 8.190 nan 0.000 0.447 148 G N -0.212 108.560 108.800 -0.047 0.000 2.440 148 G HA2 -0.375 3.585 3.960 0.000 0.000 0.218 148 G HA3 -0.375 3.585 3.960 0.000 0.000 0.218 148 G C 1.420 176.335 174.900 0.025 0.000 1.154 148 G CA 1.282 46.384 45.100 0.004 0.000 0.767 148 G HN 0.598 nan 8.290 nan 0.000 0.552 149 N N -0.445 118.287 118.700 0.053 0.000 2.084 149 N HA -0.134 4.607 4.740 0.000 0.000 0.190 149 N C 1.880 177.429 175.510 0.066 0.000 1.030 149 N CA 1.311 54.396 53.050 0.058 0.000 0.849 149 N CB -0.352 38.182 38.487 0.077 0.000 1.012 149 N HN 0.227 nan 8.380 nan 0.000 0.423 150 F N 1.046 120.965 119.950 -0.053 0.000 2.095 150 F HA -0.076 4.452 4.527 0.001 0.000 0.298 150 F C 1.852 177.618 175.800 -0.057 0.000 1.104 150 F CA 1.335 59.308 58.000 -0.045 0.000 1.232 150 F CB -0.424 38.607 39.000 0.053 0.000 0.987 150 F HN 0.084 nan 8.300 nan 0.000 0.475 151 L N -0.645 120.562 121.223 -0.027 0.000 2.042 151 L HA -0.226 4.114 4.340 0.000 0.000 0.210 151 L C 2.408 179.184 176.870 -0.156 0.000 1.076 151 L CA 1.076 55.844 54.840 -0.119 0.000 0.749 151 L CB -0.859 41.171 42.059 -0.048 0.000 0.893 151 L HN 0.267 nan 8.230 nan 0.000 0.432 152 L N 0.086 121.246 121.223 -0.105 0.000 2.109 152 L HA -0.001 4.339 4.340 0.000 0.000 0.207 152 L C 2.355 179.147 176.870 -0.130 0.000 1.086 152 L CA 1.919 56.704 54.840 -0.092 0.000 0.760 152 L CB -0.983 41.046 42.059 -0.050 0.000 0.910 152 L HN 0.105 nan 8.230 nan 0.000 0.437 153 G N -0.600 108.101 108.800 -0.165 0.000 2.421 153 G HA2 -0.236 3.725 3.960 0.000 0.000 0.216 153 G HA3 -0.236 3.725 3.960 0.000 0.000 0.216 153 G C 1.570 176.310 174.900 -0.266 0.000 1.171 153 G CA 1.548 46.533 45.100 -0.192 0.000 0.775 153 G HN 0.457 nan 8.290 nan 0.000 0.543 154 V N -0.485 119.172 119.914 -0.429 0.000 2.515 154 V HA 0.084 4.204 4.120 0.000 0.000 0.250 154 V C 2.725 178.679 176.094 -0.234 0.000 1.058 154 V CA 1.926 63.981 62.300 -0.409 0.000 1.064 154 V CB -1.238 30.233 31.823 -0.587 0.000 0.675 154 V HN 0.287 nan 8.190 nan 0.000 0.461 155 G N 0.192 108.877 108.800 -0.191 0.000 2.422 155 G HA2 -0.095 3.865 3.960 0.000 0.000 0.218 155 G HA3 -0.095 3.865 3.960 0.000 0.000 0.218 155 G C 1.646 176.494 174.900 -0.086 0.000 1.146 155 G CA 0.944 45.976 45.100 -0.114 0.000 0.769 155 G HN 0.888 nan 8.290 nan 0.000 0.547 156 A N 0.097 122.859 122.820 -0.097 0.000 2.168 156 A HA 0.266 4.586 4.320 0.000 0.000 0.215 156 A C 2.203 179.745 177.584 -0.071 0.000 1.152 156 A CA 0.985 52.978 52.037 -0.073 0.000 0.716 156 A CB -0.251 18.705 19.000 -0.073 0.000 0.794 156 A HN 0.408 nan 8.150 nan 0.000 0.465 157 M N -1.630 117.914 119.600 -0.092 0.000 2.428 157 M HA 0.193 4.674 4.480 0.000 0.000 0.239 157 M C 1.312 177.584 176.300 -0.046 0.000 1.121 157 M CA 0.761 56.013 55.300 -0.080 0.000 1.019 157 M CB 0.431 32.959 32.600 -0.118 0.000 1.485 157 M HN 0.569 nan 8.290 nan 0.000 0.484 158 G N 1.538 110.317 108.800 -0.036 0.000 2.143 158 G HA2 -0.225 3.736 3.960 0.000 0.000 0.249 158 G HA3 -0.225 3.736 3.960 0.000 0.000 0.249 158 G C -0.059 174.859 174.900 0.029 0.000 0.981 158 G CA -0.169 44.938 45.100 0.011 0.000 0.665 158 G HN 0.388 nan 8.290 nan 0.000 0.528 159 L N 0.283 121.475 121.223 -0.051 0.000 2.375 159 L HA 0.576 4.916 4.340 0.000 0.000 0.268 159 L C -0.053 176.768 176.870 -0.080 0.000 1.058 159 L CA -1.070 53.699 54.840 -0.118 0.000 0.803 159 L CB 0.970 42.909 42.059 -0.201 0.000 1.212 159 L HN -0.012 nan 8.230 nan 0.000 0.451 160 D N 0.622 120.990 120.400 -0.054 0.000 2.217 160 D HA 0.725 5.366 4.640 0.000 0.000 0.248 160 D C -0.593 175.761 176.300 0.090 0.000 1.008 160 D CA -0.021 53.969 54.000 -0.017 0.000 0.914 160 D CB 2.320 43.115 40.800 -0.008 0.000 1.182 160 D HN 0.613 nan 8.370 nan 0.000 0.451 161 A N 0.502 123.338 122.820 0.025 0.000 2.581 161 A HA 0.659 4.979 4.320 0.000 0.000 0.290 161 A C -1.726 175.912 177.584 0.090 0.000 1.119 161 A CA -0.657 51.478 52.037 0.164 0.000 0.670 161 A CB 1.882 20.909 19.000 0.045 0.000 1.280 161 A HN 0.343 nan 8.150 nan 0.000 0.425 162 V N 1.602 121.612 119.914 0.161 0.000 2.697 162 V HA 0.664 4.784 4.120 0.000 0.000 0.300 162 V C -2.927 173.200 176.094 0.054 0.000 1.115 162 V CA -1.644 60.702 62.300 0.077 0.000 0.912 162 V CB 2.667 34.567 31.823 0.128 0.000 1.024 162 V HN 0.803 nan 8.190 nan 0.000 0.431 163 P HA 0.489 nan 4.420 nan 0.000 0.280 163 P C -0.973 176.332 177.300 0.008 0.000 1.244 163 P CA -0.162 62.917 63.100 -0.034 0.000 0.784 163 P CB 1.374 33.035 31.700 -0.064 0.000 0.913 164 I N 2.475 123.039 120.570 -0.010 0.000 2.478 164 I HA 0.248 4.418 4.170 0.000 0.000 0.287 164 I C 1.025 177.245 176.117 0.172 0.000 1.042 164 I CA -0.270 61.067 61.300 0.060 0.000 1.067 164 I CB 2.505 40.508 38.000 0.005 0.000 1.233 164 I HN 0.304 nan 8.210 nan 0.000 0.431 165 E N 3.486 123.811 120.200 0.208 0.000 2.447 165 E HA 0.118 4.468 4.350 0.000 0.000 0.204 165 E C 1.324 177.941 176.600 0.029 0.000 0.977 165 E CA -0.159 56.369 56.400 0.213 0.000 0.950 165 E CB 0.758 30.547 29.700 0.147 0.000 0.975 165 E HN 0.793 nan 8.360 nan 0.000 0.496 166 G N 2.038 110.864 108.800 0.043 0.000 3.102 166 G HA2 0.282 4.243 3.960 0.000 0.000 0.264 166 G HA3 0.282 4.243 3.960 0.000 0.000 0.264 166 G C -0.442 173.984 174.900 -0.789 0.000 0.788 166 G CA 0.051 44.979 45.100 -0.287 0.000 2.029 166 G HN 0.098 nan 8.290 nan 0.000 0.608 167 F N -1.306 117.952 119.950 -1.154 0.000 2.668 167 F HA 0.548 5.077 4.527 0.003 0.000 0.309 167 F C -1.287 174.170 175.800 -0.573 0.000 1.117 167 F CA -2.292 55.215 58.000 -0.822 0.000 0.951 167 F CB 1.478 40.272 39.000 -0.342 0.000 1.323 167 F HN -0.012 nan 8.300 nan 0.000 0.451 168 D N 1.878 122.185 120.400 -0.155 0.000 2.411 168 D HA 0.391 5.032 4.640 0.000 0.000 0.225 168 D C 0.959 177.256 176.300 -0.005 0.000 1.156 168 D CA 0.324 54.298 54.000 -0.044 0.000 0.874 168 D CB 1.728 42.620 40.800 0.153 0.000 1.034 168 D HN 0.844 nan 8.370 nan 0.000 0.502 169 A N 3.844 126.522 122.820 -0.236 0.000 2.019 169 A HA -0.056 4.264 4.320 0.000 0.000 0.219 169 A C 2.094 179.733 177.584 0.093 0.000 1.164 169 A CA 1.598 53.644 52.037 0.015 0.000 0.644 169 A CB -0.224 18.713 19.000 -0.106 0.000 0.805 169 A HN 0.617 nan 8.150 nan 0.000 0.449 170 A N 0.207 123.054 122.820 0.046 0.000 1.877 170 A HA -0.100 4.220 4.320 0.000 0.000 0.216 170 A C 2.109 179.745 177.584 0.086 0.000 1.186 170 A CA 1.556 53.629 52.037 0.060 0.000 0.620 170 A CB -0.568 18.457 19.000 0.042 0.000 0.822 170 A HN 0.497 nan 8.150 nan 0.000 0.443 171 I N -1.002 119.628 120.570 0.100 0.000 2.202 171 I HA -0.208 3.962 4.170 0.000 0.000 0.242 171 I C 2.426 178.630 176.117 0.145 0.000 1.091 171 I CA 1.066 62.430 61.300 0.107 0.000 1.368 171 I CB -0.282 37.785 38.000 0.112 0.000 1.058 171 I HN 0.346 nan 8.210 nan 0.000 0.410 172 L N 0.958 122.305 121.223 0.207 0.000 2.046 172 L HA -0.230 4.110 4.340 0.000 0.000 0.208 172 L C 1.908 178.945 176.870 0.278 0.000 1.077 172 L CA 2.016 57.018 54.840 0.270 0.000 0.747 172 L CB -0.865 41.370 42.059 0.293 0.000 0.896 172 L HN 0.162 nan 8.230 nan 0.000 0.432 173 D N -0.325 120.198 120.400 0.205 0.000 2.097 173 D HA -0.191 4.449 4.640 0.000 0.000 0.195 173 D C 2.112 178.503 176.300 0.151 0.000 0.989 173 D CA 1.536 55.640 54.000 0.173 0.000 0.827 173 D CB -0.008 40.867 40.800 0.124 0.000 0.966 173 D HN 0.503 nan 8.370 nan 0.000 0.456 174 E N 0.196 120.462 120.200 0.111 0.000 2.077 174 E HA -0.189 4.161 4.350 0.000 0.000 0.193 174 E C 1.901 178.524 176.600 0.038 0.000 0.989 174 E CA 0.931 57.370 56.400 0.065 0.000 0.800 174 E CB -0.011 29.716 29.700 0.046 0.000 0.746 174 E HN 0.140 nan 8.360 nan 0.000 0.452 175 E N 0.245 120.467 120.200 0.038 0.000 2.160 175 E HA -0.157 4.194 4.350 0.000 0.000 0.195 175 E C 0.740 177.158 176.600 -0.304 0.000 0.991 175 E CA 1.117 57.445 56.400 -0.120 0.000 0.810 175 E CB -0.037 29.600 29.700 -0.105 0.000 0.742 175 E HN 0.234 nan 8.360 nan 0.000 0.466 176 F N -1.018 118.942 119.950 0.017 0.000 2.654 176 F HA 0.361 4.888 4.527 -0.000 0.000 0.303 176 F C 1.263 177.076 175.800 0.021 0.000 1.099 176 F CA 0.174 58.183 58.000 0.015 0.000 1.270 176 F CB 0.949 39.956 39.000 0.011 0.000 1.024 176 F HN 0.101 nan 8.300 nan 0.000 0.548 177 G N 1.428 110.306 108.800 0.130 0.000 2.390 177 G HA2 -0.310 3.650 3.960 0.000 0.000 0.299 177 G HA3 -0.310 3.650 3.960 0.000 0.000 0.299 177 G C 1.085 176.051 174.900 0.109 0.000 1.002 177 G CA 0.646 45.800 45.100 0.090 0.000 0.979 177 G HN 0.485 nan 8.290 nan 0.000 0.513 178 L N -1.137 120.172 121.223 0.142 0.000 2.093 178 L HA -0.040 4.300 4.340 0.000 0.000 0.208 178 L C 2.987 179.912 176.870 0.092 0.000 1.085 178 L CA 1.542 56.471 54.840 0.149 0.000 0.755 178 L CB -0.503 41.655 42.059 0.166 0.000 0.904 178 L HN 0.201 nan 8.230 nan 0.000 0.435 179 K N 0.993 121.429 120.400 0.059 0.000 2.001 179 K HA -0.230 4.090 4.320 0.000 0.000 0.214 179 K C 1.965 178.551 176.600 -0.023 0.000 1.050 179 K CA 1.982 58.277 56.287 0.013 0.000 0.934 179 K CB -0.148 32.362 32.500 0.018 0.000 0.718 179 K HN 0.304 nan 8.250 nan 0.000 0.443 180 E N 0.430 120.627 120.200 -0.006 0.000 2.153 180 E HA -0.131 4.219 4.350 0.000 0.000 0.194 180 E C 1.732 178.305 176.600 -0.046 0.000 0.988 180 E CA 1.202 57.589 56.400 -0.022 0.000 0.811 180 E CB -0.013 29.685 29.700 -0.004 0.000 0.746 180 E HN 0.282 nan 8.360 nan 0.000 0.466 181 K N -0.711 119.672 120.400 -0.029 0.000 2.459 181 K HA 0.109 4.429 4.320 0.000 0.000 0.193 181 K C 0.787 177.214 176.600 -0.287 0.000 1.030 181 K CA 0.547 56.806 56.287 -0.047 0.000 1.026 181 K CB 0.371 32.928 32.500 0.095 0.000 0.809 181 K HN 0.258 nan 8.250 nan 0.000 0.504 182 G N 1.083 109.688 108.800 -0.326 0.000 2.132 182 G HA2 -0.230 3.731 3.960 0.000 0.000 0.228 182 G HA3 -0.230 3.731 3.960 0.000 0.000 0.228 182 G C -0.296 174.090 174.900 -0.856 0.000 1.000 182 G CA -0.326 44.428 45.100 -0.576 0.000 0.693 182 G HN 0.156 nan 8.290 nan 0.000 0.515 183 F N -0.951 118.927 119.950 -0.120 0.000 2.620 183 F HA 0.860 5.388 4.527 0.000 0.000 0.320 183 F C 0.288 176.057 175.800 -0.051 0.000 1.069 183 F CA -0.540 57.393 58.000 -0.112 0.000 0.953 183 F CB 2.350 41.268 39.000 -0.137 0.000 1.322 183 F HN 0.085 nan 8.300 nan 0.000 0.479 184 T N 0.448 115.118 114.554 0.192 0.000 2.952 184 T HA 0.499 4.849 4.350 0.000 0.000 0.305 184 T C -1.069 173.711 174.700 0.135 0.000 1.064 184 T CA -0.707 61.472 62.100 0.131 0.000 1.008 184 T CB 0.893 69.814 68.868 0.089 0.000 1.078 184 T HN 0.770 nan 8.240 nan 0.000 0.459 185 S N 4.467 120.257 115.700 0.150 0.000 2.548 185 S HA 0.488 4.958 4.470 0.000 0.000 0.277 185 S C 0.880 175.652 174.600 0.287 0.000 1.315 185 S CA -0.679 57.631 58.200 0.183 0.000 1.050 185 S CB 0.716 64.046 63.200 0.218 0.000 0.918 185 S HN 0.678 nan 8.310 nan 0.000 0.497 186 L N 1.861 123.251 121.223 0.279 0.000 2.641 186 L HA 0.387 4.727 4.340 0.000 0.000 0.207 186 L C -0.543 176.532 176.870 0.341 0.000 1.049 186 L CA -0.031 54.982 54.840 0.288 0.000 0.866 186 L CB 0.327 42.498 42.059 0.186 0.000 1.264 186 L HN 0.502 nan 8.230 nan 0.000 0.483 187 V N 0.491 120.472 119.914 0.111 0.000 2.808 187 V HA 0.417 4.538 4.120 0.000 0.000 0.308 187 V C -0.663 175.314 176.094 -0.196 0.000 1.099 187 V CA -0.703 61.563 62.300 -0.057 0.000 0.920 187 V CB 2.767 34.348 31.823 -0.404 0.000 1.014 187 V HN -0.202 nan 8.190 nan 0.000 0.425 188 V N 4.369 124.064 119.914 -0.365 0.000 2.435 188 V HA 0.566 4.686 4.120 0.000 0.000 0.290 188 V C -0.409 175.585 176.094 -0.167 0.000 1.030 188 V CA -0.534 61.546 62.300 -0.367 0.000 0.881 188 V CB 1.938 33.381 31.823 -0.634 0.000 0.983 188 V HN 0.622 nan 8.190 nan 0.000 0.445 189 V N 6.938 126.816 119.914 -0.059 0.000 2.340 189 V HA 0.334 4.455 4.120 0.000 0.000 0.277 189 V C -2.593 173.501 176.094 -0.000 0.000 1.017 189 V CA -1.727 60.586 62.300 0.022 0.000 0.820 189 V CB 1.611 33.542 31.823 0.180 0.000 1.028 189 V HN 0.716 nan 8.190 nan 0.000 0.436 190 P HA 0.315 nan 4.420 nan 0.000 0.276 190 P C -0.724 176.444 177.300 -0.219 0.000 1.230 190 P CA 0.081 63.017 63.100 -0.275 0.000 0.776 190 P CB 1.176 32.584 31.700 -0.485 0.000 0.888 191 V N 2.717 122.499 119.914 -0.220 0.000 2.789 191 V HA 0.891 5.011 4.120 0.000 0.000 0.311 191 V C 0.611 176.645 176.094 -0.100 0.000 1.073 191 V CA 0.090 62.357 62.300 -0.055 0.000 0.921 191 V CB 1.627 33.466 31.823 0.026 0.000 1.009 191 V HN 0.882 nan 8.190 nan 0.000 0.426 192 G N 2.690 111.513 108.800 0.039 0.000 2.609 192 G HA2 0.278 4.239 3.960 0.000 0.000 0.082 192 G HA3 0.278 4.239 3.960 0.000 0.000 0.082 192 G C -1.333 173.458 174.900 -0.182 0.000 1.075 192 G CA -0.498 44.580 45.100 -0.036 0.000 1.172 192 G HN 0.609 nan 8.290 nan 0.000 0.532 193 H N 1.182 120.443 119.070 0.317 0.000 2.689 193 H HA 0.370 4.927 4.556 0.001 0.000 0.346 193 H C -0.327 175.047 175.328 0.076 0.000 1.037 193 H CA -0.399 55.739 56.048 0.150 0.000 1.234 193 H CB 1.421 31.212 29.762 0.049 0.000 1.572 193 H HN 0.811 nan 8.280 nan 0.000 0.524 194 H N 1.379 120.443 119.070 -0.011 0.000 2.757 194 H HA 0.226 4.782 4.556 0.001 0.000 0.370 194 H C -0.224 175.085 175.328 -0.032 0.000 1.172 194 H CA -0.140 55.794 56.048 -0.189 0.000 1.426 194 H CB 0.879 30.533 29.762 -0.181 0.000 1.438 194 H HN 0.562 nan 8.280 nan 0.000 0.612 195 S N 0.619 116.269 115.700 -0.083 0.000 2.766 195 S HA 0.276 4.746 4.470 0.000 0.000 0.307 195 S C 1.455 176.060 174.600 0.008 0.000 1.121 195 S CA -0.284 57.869 58.200 -0.077 0.000 0.980 195 S CB 1.006 64.216 63.200 0.016 0.000 1.159 195 S HN 0.718 nan 8.310 nan 0.000 0.546 196 V N -1.543 118.377 119.914 0.010 0.000 3.078 196 V HA 0.042 4.162 4.120 0.000 0.000 0.265 196 V C 1.484 177.632 176.094 0.090 0.000 1.122 196 V CA 1.426 63.757 62.300 0.052 0.000 1.141 196 V CB -1.125 30.717 31.823 0.031 0.000 0.735 196 V HN 0.777 nan 8.190 nan 0.000 0.498 197 E N 0.769 121.026 120.200 0.095 0.000 2.489 197 E HA 0.047 4.397 4.350 0.000 0.000 0.193 197 E C 0.440 177.132 176.600 0.154 0.000 1.057 197 E CA 0.285 56.767 56.400 0.136 0.000 0.866 197 E CB -0.124 29.654 29.700 0.130 0.000 0.916 197 E HN 0.716 nan 8.360 nan 0.000 0.500 198 D N 0.841 121.292 120.400 0.086 0.000 2.470 198 D HA -0.045 4.596 4.640 0.000 0.000 0.226 198 D C 0.881 177.128 176.300 -0.089 0.000 1.196 198 D CA -0.457 53.506 54.000 -0.062 0.000 0.979 198 D CB -0.478 40.328 40.800 0.010 0.000 1.059 198 D HN -0.003 nan 8.370 nan 0.000 0.515 199 F N 1.917 121.886 119.950 0.031 0.000 2.494 199 F HA -0.005 4.522 4.527 0.000 0.000 0.298 199 F C 1.473 177.262 175.800 -0.018 0.000 1.106 199 F CA 0.149 58.153 58.000 0.006 0.000 1.452 199 F CB -0.689 38.318 39.000 0.012 0.000 1.085 199 F HN 0.168 nan 8.300 nan 0.000 0.569 200 N N 0.730 119.192 118.700 -0.396 0.000 2.353 200 N HA 0.143 4.884 4.740 0.000 0.000 0.185 200 N C 1.692 177.023 175.510 -0.299 0.000 1.098 200 N CA 0.719 53.642 53.050 -0.211 0.000 0.872 200 N CB -0.104 38.252 38.487 -0.217 0.000 0.970 200 N HN 0.300 nan 8.380 nan 0.000 0.467 201 A N -0.834 121.715 122.820 -0.452 0.000 2.066 201 A HA -0.045 4.275 4.320 0.000 0.000 0.218 201 A C 1.979 179.253 177.584 -0.517 0.000 1.157 201 A CA 1.789 53.285 52.037 -0.902 0.000 0.670 201 A CB -0.635 17.917 19.000 -0.746 0.000 0.804 201 A HN 0.460 nan 8.150 nan 0.000 0.453 202 T N -2.990 111.411 114.554 -0.255 0.000 3.001 202 T HA 0.421 4.771 4.350 0.000 0.000 0.251 202 T C 0.518 175.158 174.700 -0.099 0.000 1.040 202 T CA -0.311 61.702 62.100 -0.145 0.000 0.985 202 T CB -0.337 68.493 68.868 -0.064 0.000 1.011 202 T HN 0.165 nan 8.240 nan 0.000 0.509 203 L N 3.510 124.682 121.223 -0.085 0.000 2.426 203 L HA 0.354 4.695 4.340 0.000 0.000 0.271 203 L C -1.694 175.144 176.870 -0.052 0.000 1.169 203 L CA -2.013 52.805 54.840 -0.037 0.000 0.836 203 L CB 0.154 42.219 42.059 0.009 0.000 1.112 203 L HN 0.125 nan 8.230 nan 0.000 0.465 204 P HA 0.108 nan 4.420 nan 0.000 0.272 204 P C -1.108 176.180 177.300 -0.019 0.000 1.223 204 P CA -0.392 62.690 63.100 -0.029 0.000 0.784 204 P CB 0.595 32.284 31.700 -0.018 0.000 0.923 205 K N 0.742 121.131 120.400 -0.018 0.000 2.237 205 K HA 0.352 4.672 4.320 0.000 0.000 0.270 205 K C 0.329 176.930 176.600 0.000 0.000 1.015 205 K CA -0.182 56.102 56.287 -0.005 0.000 0.949 205 K CB 0.532 33.029 32.500 -0.004 0.000 0.976 205 K HN 0.343 nan 8.250 nan 0.000 0.472 206 S N 2.455 118.159 115.700 0.007 0.000 2.561 206 S HA 0.465 4.936 4.470 0.000 0.000 0.303 206 S C -1.118 173.488 174.600 0.011 0.000 1.110 206 S CA -0.911 57.294 58.200 0.008 0.000 1.034 206 S CB 0.574 63.781 63.200 0.011 0.000 1.010 206 S HN 0.470 nan 8.310 nan 0.000 0.482 207 R N 3.086 123.591 120.500 0.009 0.000 2.740 207 R HA 0.442 4.782 4.340 0.000 0.000 0.273 207 R C -0.879 175.426 176.300 0.009 0.000 0.998 207 R CA -0.780 55.326 56.100 0.010 0.000 0.900 207 R CB 1.096 31.402 30.300 0.009 0.000 1.223 207 R HN 0.647 nan 8.270 nan 0.000 0.466 208 L N 3.552 124.781 121.223 0.010 0.000 2.483 208 L HA 0.180 4.521 4.340 0.000 0.000 0.275 208 L C -1.372 175.503 176.870 0.008 0.000 1.220 208 L CA -1.235 53.610 54.840 0.009 0.000 0.833 208 L CB 0.079 42.144 42.059 0.010 0.000 1.102 208 L HN 0.297 nan 8.230 nan 0.000 0.490 209 P HA 0.031 nan 4.420 nan 0.000 0.269 209 P C 0.743 178.047 177.300 0.007 0.000 1.209 209 P CA -0.258 62.846 63.100 0.006 0.000 0.776 209 P CB 0.887 32.591 31.700 0.005 0.000 0.876 210 L N 1.690 122.916 121.223 0.006 0.000 2.127 210 L HA -0.212 4.128 4.340 0.000 0.000 0.211 210 L C 2.595 179.469 176.870 0.007 0.000 1.089 210 L CA 2.127 56.971 54.840 0.007 0.000 0.757 210 L CB -0.939 41.123 42.059 0.006 0.000 0.899 210 L HN 0.486 nan 8.230 nan 0.000 0.434 211 S N -2.145 113.559 115.700 0.006 0.000 2.440 211 S HA -0.163 4.308 4.470 0.000 0.000 0.238 211 S C 1.778 176.382 174.600 0.007 0.000 1.010 211 S CA 1.632 59.836 58.200 0.006 0.000 0.972 211 S CB -0.428 62.776 63.200 0.005 0.000 0.774 211 S HN 0.377 nan 8.310 nan 0.000 0.501 212 T N 2.553 117.112 114.554 0.007 0.000 3.004 212 T HA 0.302 4.653 4.350 0.000 0.000 0.243 212 T C 1.739 176.444 174.700 0.009 0.000 1.020 212 T CA 0.864 62.968 62.100 0.008 0.000 1.145 212 T CB -0.269 68.604 68.868 0.008 0.000 0.876 212 T HN 0.667 nan 8.240 nan 0.000 0.449 213 I N -0.559 120.017 120.570 0.010 0.000 3.059 213 I HA 0.266 4.436 4.170 0.000 0.000 0.270 213 I C 0.066 176.190 176.117 0.012 0.000 1.238 213 I CA 0.225 61.532 61.300 0.011 0.000 1.478 213 I CB 0.028 38.035 38.000 0.012 0.000 1.097 213 I HN -0.118 nan 8.210 nan 0.000 0.455 214 V N 1.212 121.133 119.914 0.011 0.000 2.555 214 V HA 0.406 4.527 4.120 0.000 0.000 0.302 214 V C -0.282 175.819 176.094 0.010 0.000 1.038 214 V CA -0.300 62.006 62.300 0.011 0.000 0.887 214 V CB 1.753 33.582 31.823 0.010 0.000 0.991 214 V HN 0.205 nan 8.190 nan 0.000 0.434 215 T N 4.404 118.964 114.554 0.011 0.000 2.786 215 T HA 0.423 4.774 4.350 0.000 0.000 0.283 215 T C -0.499 174.207 174.700 0.011 0.000 0.992 215 T CA -0.475 61.632 62.100 0.010 0.000 0.954 215 T CB 0.934 69.809 68.868 0.011 0.000 0.934 215 T HN 0.702 nan 8.240 nan 0.000 0.440 216 E N 1.716 121.922 120.200 0.009 0.000 2.191 216 E HA 0.581 4.931 4.350 0.000 0.000 0.278 216 E C -0.687 175.919 176.600 0.009 0.000 0.972 216 E CA -0.625 55.780 56.400 0.009 0.000 0.804 216 E CB 1.199 30.904 29.700 0.008 0.000 1.110 216 E HN 0.532 nan 8.360 nan 0.000 0.394 217 C N 0.000 119.306 119.300 0.010 0.000 2.653 217 C HA 0.000 4.460 4.460 0.000 0.000 0.325 217 C CA 0.000 59.024 59.018 0.010 0.000 1.963 217 C CB 0.000 27.746 27.740 0.011 0.000 2.134 217 C HN 0.000 nan 8.230 nan 0.000 0.568