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 1owy_1_A DATA FIRST_RESID 1 DATA SEQUENCE MNIFEMLRID EGLRLKIYKD TEGYYTIGIG HLLTKSPSLN AAKSELDKAI DATA SEQUENCE GRNCNGVITK DEAEKLFNQD VDAAVRGILR NAKLKPVYDS LDAVRRCAAI DATA SEQUENCE NQVFQMGETG VAGFTNSLRM LQQKRWDEAA VNLAKSRWYN QTPNRAKRVI DATA SEQUENCE TTFRTGTWDA YK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 175.848 176.300 -0.754 0.000 1.140 1 M CA 0.000 54.770 55.300 -0.883 0.000 0.988 1 M CB 0.000 31.655 32.600 -1.575 0.000 1.302 2 N N 1.911 120.256 118.700 -0.591 0.000 3.039 2 N HA 0.471 5.210 4.740 -0.001 0.000 0.257 2 N C -0.155 175.212 175.510 -0.239 0.000 1.497 2 N CA -0.791 52.107 53.050 -0.252 0.000 0.861 2 N CB 0.338 38.790 38.487 -0.059 0.000 1.479 2 N HN 0.601 nan 8.380 nan 0.000 0.547 3 I N -0.253 120.231 120.570 -0.144 0.000 2.264 3 I HA -0.034 4.135 4.170 -0.001 0.000 0.248 3 I C 1.158 177.079 176.117 -0.326 0.000 1.111 3 I CA 1.391 62.536 61.300 -0.258 0.000 1.382 3 I CB -0.625 37.151 38.000 -0.373 0.000 1.060 3 I HN 0.627 nan 8.210 nan 0.000 0.418 4 F N 0.700 120.566 119.950 -0.140 0.000 2.146 4 F HA -0.149 4.378 4.527 -0.001 0.000 0.298 4 F C 2.520 178.369 175.800 0.081 0.000 1.096 4 F CA 1.619 59.579 58.000 -0.066 0.000 1.275 4 F CB -0.521 38.410 39.000 -0.114 0.000 1.008 4 F HN 0.094 nan 8.300 nan 0.000 0.480 5 E N -0.097 120.182 120.200 0.131 0.000 2.106 5 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 5 E C 2.202 178.768 176.600 -0.057 0.000 0.984 5 E CA 1.164 57.573 56.400 0.016 0.000 0.806 5 E CB -0.206 29.416 29.700 -0.130 0.000 0.750 5 E HN 0.407 nan 8.360 nan 0.000 0.458 6 M N 0.564 120.051 119.600 -0.187 0.000 2.067 6 M HA -0.176 4.304 4.480 -0.001 0.000 0.260 6 M C 2.075 178.327 176.300 -0.080 0.000 1.069 6 M CA 1.485 56.615 55.300 -0.283 0.000 1.117 6 M CB 0.025 32.394 32.600 -0.385 0.000 1.334 6 M HN 0.127 nan 8.290 nan 0.000 0.407 7 L N -0.261 120.932 121.223 -0.049 0.000 2.201 7 L HA -0.170 4.169 4.340 -0.001 0.000 0.212 7 L C 2.577 179.443 176.870 -0.006 0.000 1.105 7 L CA 0.928 55.746 54.840 -0.037 0.000 0.775 7 L CB -0.479 41.517 42.059 -0.105 0.000 0.913 7 L HN 0.348 nan 8.230 nan 0.000 0.440 8 R N 0.676 121.213 120.500 0.061 0.000 2.115 8 R HA -0.131 4.208 4.340 -0.001 0.000 0.230 8 R C 2.043 178.338 176.300 -0.008 0.000 1.111 8 R CA 1.410 57.483 56.100 -0.045 0.000 0.976 8 R CB -0.336 29.979 30.300 0.024 0.000 0.870 8 R HN 0.253 nan 8.270 nan 0.000 0.445 9 I N 0.590 121.192 120.570 0.052 0.000 2.202 9 I HA -0.258 3.911 4.170 -0.001 0.000 0.242 9 I C 1.480 177.659 176.117 0.103 0.000 1.091 9 I CA 1.569 62.926 61.300 0.094 0.000 1.368 9 I CB -0.269 37.848 38.000 0.195 0.000 1.058 9 I HN 0.216 nan 8.210 nan 0.000 0.410 10 D N 0.322 120.809 120.400 0.145 0.000 2.144 10 D HA -0.134 4.505 4.640 -0.001 0.000 0.200 10 D C 2.054 178.415 176.300 0.103 0.000 0.978 10 D CA 1.086 55.173 54.000 0.145 0.000 0.833 10 D CB -0.064 40.858 40.800 0.203 0.000 0.961 10 D HN 0.344 nan 8.370 nan 0.000 0.470 11 E N -0.055 120.186 120.200 0.069 0.000 2.364 11 E HA 0.215 4.564 4.350 -0.001 0.000 0.196 11 E C 1.360 177.982 176.600 0.037 0.000 0.990 11 E CA 0.434 56.888 56.400 0.091 0.000 0.886 11 E CB 0.785 30.544 29.700 0.098 0.000 0.866 11 E HN 0.189 nan 8.360 nan 0.000 0.493 12 G N 1.651 110.439 108.800 -0.019 0.000 2.698 12 G HA2 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G HA3 -0.232 3.727 3.960 -0.001 0.000 0.233 12 G C -0.873 173.976 174.900 -0.085 0.000 1.352 12 G CA -0.075 44.990 45.100 -0.058 0.000 0.879 12 G HN 0.199 nan 8.290 nan 0.000 0.567 13 L N 0.105 121.270 121.223 -0.095 0.000 2.476 13 L HA 0.832 5.171 4.340 -0.001 0.000 0.269 13 L C -0.281 176.536 176.870 -0.089 0.000 0.965 13 L CA -0.721 54.072 54.840 -0.078 0.000 0.845 13 L CB 1.680 43.697 42.059 -0.070 0.000 1.259 13 L HN 0.803 nan 8.230 nan 0.000 0.403 14 R N 5.982 126.448 120.500 -0.057 0.000 2.532 14 R HA 0.459 4.798 4.340 -0.001 0.000 0.297 14 R C -0.097 176.248 176.300 0.076 0.000 0.984 14 R CA -0.674 55.389 56.100 -0.060 0.000 0.884 14 R CB 1.868 32.005 30.300 -0.273 0.000 1.182 14 R HN 0.757 nan 8.270 nan 0.000 0.442 15 L N 1.250 122.503 121.223 0.050 0.000 2.591 15 L HA 0.090 4.429 4.340 -0.001 0.000 0.228 15 L C 0.649 177.568 176.870 0.082 0.000 1.133 15 L CA 0.560 55.438 54.840 0.064 0.000 0.880 15 L CB -0.244 41.834 42.059 0.031 0.000 1.033 15 L HN 0.419 nan 8.230 nan 0.000 0.450 16 K N 0.523 120.990 120.400 0.110 0.000 2.259 16 K HA 0.444 4.764 4.320 -0.001 0.000 0.249 16 K C -0.264 176.452 176.600 0.193 0.000 0.942 16 K CA -0.628 55.725 56.287 0.111 0.000 0.816 16 K CB 1.582 34.131 32.500 0.082 0.000 1.155 16 K HN -0.130 nan 8.250 nan 0.000 0.428 17 I N 4.358 125.004 120.570 0.128 0.000 2.919 17 I HA -0.045 4.124 4.170 -0.001 0.000 0.303 17 I C -0.252 176.018 176.117 0.256 0.000 1.221 17 I CA 0.560 61.934 61.300 0.124 0.000 1.444 17 I CB -0.252 37.736 38.000 -0.019 0.000 1.331 17 I HN 0.723 nan 8.210 nan 0.000 0.572 18 Y N 4.359 124.755 120.300 0.159 0.000 2.677 18 Y HA 0.621 5.171 4.550 -0.001 0.000 0.334 18 Y C -1.148 174.887 175.900 0.225 0.000 1.154 18 Y CA -1.552 56.648 58.100 0.167 0.000 1.070 18 Y CB 0.971 39.490 38.460 0.099 0.000 1.294 18 Y HN 0.237 nan 8.280 nan 0.000 0.475 19 K N 2.484 123.042 120.400 0.263 0.000 2.211 19 K HA 0.188 4.507 4.320 -0.001 0.000 0.275 19 K C -0.911 175.767 176.600 0.130 0.000 1.024 19 K CA -0.749 55.580 56.287 0.070 0.000 0.887 19 K CB 1.183 33.667 32.500 -0.025 0.000 1.084 19 K HN 0.850 nan 8.250 nan 0.000 0.463 20 D N 0.918 121.321 120.400 0.005 0.000 2.398 20 D HA -0.077 4.563 4.640 -0.001 0.000 0.264 20 D C 1.169 177.481 176.300 0.021 0.000 1.263 20 D CA -0.150 53.901 54.000 0.085 0.000 1.037 20 D CB 0.041 40.882 40.800 0.068 0.000 1.101 20 D HN 0.545 nan 8.370 nan 0.000 0.551 21 T N -3.064 111.510 114.554 0.033 0.000 2.929 21 T HA -0.133 4.216 4.350 -0.001 0.000 0.271 21 T C 1.022 175.663 174.700 -0.099 0.000 1.085 21 T CA 0.913 63.007 62.100 -0.010 0.000 1.125 21 T CB -0.278 68.604 68.868 0.023 0.000 0.874 21 T HN 0.465 nan 8.240 nan 0.000 0.494 22 E N 1.008 121.086 120.200 -0.203 0.000 2.479 22 E HA 0.263 4.612 4.350 -0.001 0.000 0.193 22 E C 1.500 177.699 176.600 -0.669 0.000 1.049 22 E CA 0.432 56.573 56.400 -0.432 0.000 0.870 22 E CB 0.113 29.464 29.700 -0.581 0.000 0.944 22 E HN 0.725 nan 8.360 nan 0.000 0.492 23 G N 1.402 109.931 108.800 -0.451 0.000 2.137 23 G HA2 -0.286 3.673 3.960 -0.001 0.000 0.237 23 G HA3 -0.286 3.673 3.960 -0.001 0.000 0.237 23 G C -0.174 174.484 174.900 -0.403 0.000 1.002 23 G CA -0.060 44.820 45.100 -0.367 0.000 0.702 23 G HN 0.321 nan 8.290 nan 0.000 0.515 24 Y N -0.738 119.439 120.300 -0.205 0.000 2.334 24 Y HA 0.543 5.092 4.550 -0.001 0.000 0.328 24 Y C 1.019 176.758 175.900 -0.269 0.000 1.130 24 Y CA -1.469 56.468 58.100 -0.271 0.000 1.163 24 Y CB 0.923 39.294 38.460 -0.149 0.000 1.207 24 Y HN 0.173 nan 8.280 nan 0.000 0.471 25 Y N 1.948 122.303 120.300 0.092 0.000 2.632 25 Y HA 0.106 4.655 4.550 -0.001 0.000 0.329 25 Y C 0.477 176.295 175.900 -0.137 0.000 1.174 25 Y CA 0.311 58.385 58.100 -0.043 0.000 1.469 25 Y CB 0.429 38.878 38.460 -0.018 0.000 1.242 25 Y HN 0.543 nan 8.280 nan 0.000 0.540 26 T N 4.605 119.079 114.554 -0.132 0.000 2.841 26 T HA 0.671 5.020 4.350 -0.001 0.000 0.296 26 T C -1.314 173.136 174.700 -0.418 0.000 1.166 26 T CA -0.724 61.168 62.100 -0.346 0.000 1.007 26 T CB 2.178 70.636 68.868 -0.683 0.000 1.253 26 T HN 0.543 nan 8.240 nan 0.000 0.511 27 I N -0.643 119.858 120.570 -0.116 0.000 3.181 27 I HA 0.581 4.750 4.170 -0.001 0.000 0.311 27 I C 0.544 176.843 176.117 0.305 0.000 1.287 27 I CA 0.392 61.792 61.300 0.166 0.000 0.958 27 I CB 1.587 39.672 38.000 0.142 0.000 1.294 27 I HN 0.932 nan 8.210 nan 0.000 0.467 28 G N 3.929 112.909 108.800 0.301 0.000 2.556 28 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.283 28 G C -0.149 174.859 174.900 0.180 0.000 1.177 28 G CA 0.401 45.615 45.100 0.191 0.000 0.978 28 G HN 0.744 nan 8.290 nan 0.000 0.554 29 I N 2.768 123.388 120.570 0.085 0.000 2.234 29 I HA 0.483 4.652 4.170 -0.001 0.000 0.287 29 I C 1.393 177.625 176.117 0.191 0.000 1.131 29 I CA 1.083 62.345 61.300 -0.063 0.000 1.335 29 I CB 0.313 37.911 38.000 -0.670 0.000 1.511 29 I HN 1.798 nan 8.210 nan 0.000 0.588 30 G N 2.808 111.796 108.800 0.314 0.000 2.221 30 G HA2 -0.351 3.609 3.960 -0.001 0.000 0.265 30 G HA3 -0.351 3.609 3.960 -0.001 0.000 0.265 30 G C 0.172 175.216 174.900 0.240 0.000 1.041 30 G CA 0.025 45.339 45.100 0.358 0.000 0.807 30 G HN 0.729 nan 8.290 nan 0.000 0.502 31 H N -0.355 118.795 119.070 0.133 0.000 2.846 31 H HA 0.542 5.097 4.556 -0.001 0.000 0.278 31 H C 0.663 175.977 175.328 -0.023 0.000 1.117 31 H CA -0.884 55.192 56.048 0.046 0.000 1.406 31 H CB 0.482 30.297 29.762 0.089 0.000 1.445 31 H HN 0.354 nan 8.280 nan 0.000 0.469 32 L N 5.512 126.454 121.223 -0.469 0.000 2.455 32 L HA 0.048 4.387 4.340 -0.001 0.000 0.272 32 L C -0.141 176.530 176.870 -0.332 0.000 1.174 32 L CA 0.533 55.182 54.840 -0.318 0.000 0.869 32 L CB 0.280 42.187 42.059 -0.254 0.000 1.130 32 L HN 0.893 nan 8.230 nan 0.000 0.474 33 L N 2.774 123.929 121.223 -0.114 0.000 2.286 33 L HA 0.266 4.606 4.340 -0.001 0.000 0.203 33 L C 0.690 177.537 176.870 -0.038 0.000 1.068 33 L CA 0.682 55.507 54.840 -0.026 0.000 0.811 33 L CB 0.167 42.260 42.059 0.058 0.000 0.989 33 L HN 0.799 nan 8.230 nan 0.000 0.467 34 T N -2.018 112.517 114.554 -0.031 0.000 2.893 34 T HA 0.180 4.529 4.350 -0.001 0.000 0.337 34 T C -0.281 174.329 174.700 -0.149 0.000 1.587 34 T CA -0.625 61.437 62.100 -0.064 0.000 1.066 34 T CB 1.588 70.470 68.868 0.023 0.000 1.414 34 T HN -0.048 nan 8.240 nan 0.000 0.488 35 K N 0.947 121.180 120.400 -0.279 0.000 2.361 35 K HA 0.154 4.473 4.320 -0.001 0.000 0.196 35 K C 1.142 177.645 176.600 -0.161 0.000 1.039 35 K CA 0.123 56.097 56.287 -0.522 0.000 1.001 35 K CB 0.201 32.322 32.500 -0.630 0.000 0.795 35 K HN 0.568 nan 8.250 nan 0.000 0.495 36 S N 1.972 117.643 115.700 -0.048 0.000 2.579 36 S HA 0.084 4.553 4.470 -0.001 0.000 0.275 36 S C -1.700 172.969 174.600 0.114 0.000 1.345 36 S CA -1.127 57.096 58.200 0.038 0.000 1.031 36 S CB 0.768 63.994 63.200 0.043 0.000 0.892 36 S HN -0.016 nan 8.310 nan 0.000 0.529 37 P HA 0.143 nan 4.420 nan 0.000 0.255 37 P C 0.011 177.472 177.300 0.268 0.000 1.248 37 P CA -0.040 63.136 63.100 0.128 0.000 0.807 37 P CB 0.034 31.774 31.700 0.067 0.000 1.150 38 S N 0.847 116.684 115.700 0.228 0.000 2.439 38 S HA 0.170 4.640 4.470 -0.001 0.000 0.282 38 S C 1.129 175.810 174.600 0.135 0.000 1.170 38 S CA -0.674 57.623 58.200 0.161 0.000 1.054 38 S CB -0.003 63.243 63.200 0.077 0.000 0.956 38 S HN -0.103 nan 8.310 nan 0.000 0.490 39 L N 6.224 127.470 121.223 0.038 0.000 2.127 39 L HA -0.069 4.270 4.340 -0.001 0.000 0.211 39 L C 1.885 178.623 176.870 -0.220 0.000 1.089 39 L CA 1.847 56.501 54.840 -0.310 0.000 0.757 39 L CB -0.594 41.319 42.059 -0.243 0.000 0.899 39 L HN 0.693 nan 8.230 nan 0.000 0.434 40 N N -0.066 118.582 118.700 -0.086 0.000 2.216 40 N HA -0.104 4.636 4.740 -0.001 0.000 0.183 40 N C 1.829 177.309 175.510 -0.049 0.000 1.017 40 N CA 1.346 54.359 53.050 -0.062 0.000 0.861 40 N CB -0.218 38.251 38.487 -0.029 0.000 0.986 40 N HN 0.520 nan 8.380 nan 0.000 0.428 41 A N 1.345 124.152 122.820 -0.022 0.000 1.940 41 A HA -0.019 4.300 4.320 -0.001 0.000 0.219 41 A C 2.395 179.967 177.584 -0.019 0.000 1.176 41 A CA 1.826 53.861 52.037 -0.004 0.000 0.631 41 A CB -0.615 18.404 19.000 0.031 0.000 0.814 41 A HN 0.328 nan 8.150 nan 0.000 0.446 42 A N -0.480 122.304 122.820 -0.060 0.000 1.898 42 A HA -0.116 4.203 4.320 -0.001 0.000 0.216 42 A C 2.108 179.636 177.584 -0.093 0.000 1.181 42 A CA 1.872 53.854 52.037 -0.092 0.000 0.620 42 A CB -0.355 18.452 19.000 -0.323 0.000 0.819 42 A HN 0.501 nan 8.150 nan 0.000 0.442 43 K N -0.264 120.067 120.400 -0.115 0.000 2.103 43 K HA -0.082 4.238 4.320 -0.001 0.000 0.204 43 K C 2.441 179.017 176.600 -0.039 0.000 1.052 43 K CA 1.234 57.475 56.287 -0.076 0.000 0.945 43 K CB -0.141 32.312 32.500 -0.077 0.000 0.722 43 K HN 0.507 nan 8.250 nan 0.000 0.443 44 S N 0.928 116.608 115.700 -0.033 0.000 2.368 44 S HA -0.167 4.302 4.470 -0.001 0.000 0.225 44 S C 1.771 176.368 174.600 -0.006 0.000 1.030 44 S CA 1.186 59.377 58.200 -0.016 0.000 0.999 44 S CB -0.149 63.044 63.200 -0.012 0.000 0.844 44 S HN 0.187 nan 8.310 nan 0.000 0.459 45 E N 0.886 121.085 120.200 -0.002 0.000 2.077 45 E HA -0.097 4.252 4.350 -0.001 0.000 0.193 45 E C 2.099 178.715 176.600 0.028 0.000 0.989 45 E CA 1.009 57.418 56.400 0.016 0.000 0.800 45 E CB -0.689 29.024 29.700 0.022 0.000 0.746 45 E HN 0.520 nan 8.360 nan 0.000 0.452 46 L N 1.993 123.226 121.223 0.018 0.000 2.012 46 L HA -0.185 4.154 4.340 -0.001 0.000 0.210 46 L C 1.568 178.440 176.870 0.004 0.000 1.073 46 L CA 1.966 56.817 54.840 0.018 0.000 0.748 46 L CB -0.569 41.493 42.059 0.005 0.000 0.891 46 L HN -0.082 nan 8.230 nan 0.000 0.431 47 D N -0.298 120.100 120.400 -0.003 0.000 2.123 47 D HA -0.247 4.393 4.640 -0.001 0.000 0.196 47 D C 2.129 178.428 176.300 -0.002 0.000 0.992 47 D CA 1.639 55.636 54.000 -0.005 0.000 0.833 47 D CB -0.121 40.675 40.800 -0.007 0.000 0.954 47 D HN 0.474 nan 8.370 nan 0.000 0.455 48 K N 0.729 121.131 120.400 0.003 0.000 2.057 48 K HA -0.054 4.265 4.320 -0.001 0.000 0.206 48 K C 1.997 178.600 176.600 0.006 0.000 1.050 48 K CA 1.346 57.636 56.287 0.005 0.000 0.935 48 K CB -0.057 32.449 32.500 0.008 0.000 0.715 48 K HN 0.017 nan 8.250 nan 0.000 0.439 49 A N 1.234 124.060 122.820 0.011 0.000 1.898 49 A HA -0.077 4.242 4.320 -0.001 0.000 0.216 49 A C 2.032 179.601 177.584 -0.025 0.000 1.181 49 A CA 1.242 53.278 52.037 -0.001 0.000 0.620 49 A CB -0.357 18.639 19.000 -0.007 0.000 0.819 49 A HN 0.337 nan 8.150 nan 0.000 0.442 50 I N -1.504 119.053 120.570 -0.023 0.000 2.584 50 I HA 0.084 4.254 4.170 -0.001 0.000 0.255 50 I C 1.782 177.891 176.117 -0.013 0.000 1.145 50 I CA 1.471 62.757 61.300 -0.023 0.000 1.462 50 I CB -1.483 36.507 38.000 -0.018 0.000 1.102 50 I HN 0.538 nan 8.210 nan 0.000 0.433 51 G N 2.783 111.578 108.800 -0.008 0.000 2.142 51 G HA2 -0.233 3.726 3.960 -0.001 0.000 0.225 51 G HA3 -0.233 3.726 3.960 -0.001 0.000 0.225 51 G C 0.317 175.214 174.900 -0.005 0.000 1.015 51 G CA 0.371 45.468 45.100 -0.005 0.000 0.716 51 G HN 0.636 nan 8.290 nan 0.000 0.508 52 R N -2.161 118.335 120.500 -0.005 0.000 2.774 52 R HA 0.383 4.722 4.340 -0.001 0.000 0.279 52 R C -1.536 174.761 176.300 -0.005 0.000 1.022 52 R CA -0.929 55.168 56.100 -0.005 0.000 0.855 52 R CB -0.095 30.202 30.300 -0.004 0.000 1.279 52 R HN -0.002 nan 8.270 nan 0.000 0.485 53 N N 0.445 119.142 118.700 -0.005 0.000 2.402 53 N HA 0.193 4.932 4.740 -0.001 0.000 0.259 53 N C -0.048 175.458 175.510 -0.006 0.000 1.167 53 N CA -0.222 52.825 53.050 -0.006 0.000 0.949 53 N CB 0.693 39.176 38.487 -0.006 0.000 1.212 53 N HN 0.502 nan 8.380 nan 0.000 0.493 54 C N 1.090 120.386 119.300 -0.007 0.000 2.512 54 C HA 0.191 4.650 4.460 -0.001 0.000 0.276 54 C C 1.132 176.118 174.990 -0.006 0.000 1.368 54 C CA -0.310 58.705 59.018 -0.005 0.000 1.755 54 C CB -1.299 26.439 27.740 -0.003 0.000 2.008 54 C HN 0.914 nan 8.230 nan 0.000 0.511 55 N N -0.109 118.584 118.700 -0.011 0.000 2.740 55 N HA -0.130 4.609 4.740 -0.001 0.000 0.248 55 N C 0.754 176.255 175.510 -0.014 0.000 1.062 55 N CA 1.355 54.397 53.050 -0.014 0.000 0.704 55 N CB -1.285 37.197 38.487 -0.009 0.000 0.968 55 N HN 0.872 nan 8.380 nan 0.000 0.547 56 G N -2.753 106.036 108.800 -0.019 0.000 2.189 56 G HA2 -0.270 3.689 3.960 -0.001 0.000 0.267 56 G HA3 -0.270 3.689 3.960 -0.001 0.000 0.267 56 G C 0.021 174.927 174.900 0.009 0.000 0.975 56 G CA 0.622 45.713 45.100 -0.016 0.000 0.644 56 G HN 0.908 nan 8.290 nan 0.000 0.537 57 V N 1.880 121.801 119.914 0.011 0.000 2.735 57 V HA 0.808 4.928 4.120 -0.001 0.000 0.310 57 V C 0.495 176.600 176.094 0.018 0.000 1.061 57 V CA -0.401 61.911 62.300 0.021 0.000 0.913 57 V CB 1.994 33.827 31.823 0.016 0.000 1.005 57 V HN 0.709 nan 8.190 nan 0.000 0.428 58 I N 0.617 121.202 120.570 0.025 0.000 3.239 58 I HA 0.878 5.047 4.170 -0.001 0.000 0.314 58 I C 0.083 176.210 176.117 0.018 0.000 1.126 58 I CA -0.636 60.675 61.300 0.019 0.000 0.973 58 I CB 2.542 40.555 38.000 0.020 0.000 1.252 58 I HN 0.667 nan 8.210 nan 0.000 0.463 59 T N -1.386 113.176 114.554 0.013 0.000 2.912 59 T HA 0.323 4.673 4.350 -0.001 0.000 0.280 59 T C 0.754 175.463 174.700 0.014 0.000 0.989 59 T CA -0.584 61.523 62.100 0.011 0.000 0.995 59 T CB 1.918 70.790 68.868 0.006 0.000 1.077 59 T HN 0.855 nan 8.240 nan 0.000 0.531 60 K N 0.158 120.565 120.400 0.011 0.000 2.063 60 K HA -0.168 4.151 4.320 -0.001 0.000 0.208 60 K C 1.638 178.250 176.600 0.019 0.000 1.048 60 K CA 1.879 58.174 56.287 0.013 0.000 0.928 60 K CB -0.312 32.192 32.500 0.006 0.000 0.713 60 K HN 0.639 nan 8.250 nan 0.000 0.442 61 D N 0.473 120.880 120.400 0.012 0.000 2.117 61 D HA -0.156 4.483 4.640 -0.001 0.000 0.197 61 D C 1.728 178.039 176.300 0.018 0.000 0.987 61 D CA 1.197 55.204 54.000 0.012 0.000 0.829 61 D CB 0.082 40.884 40.800 0.003 0.000 0.961 61 D HN 0.395 nan 8.370 nan 0.000 0.460 62 E N 0.787 120.995 120.200 0.014 0.000 2.072 62 E HA -0.120 4.229 4.350 -0.001 0.000 0.191 62 E C 2.176 178.789 176.600 0.021 0.000 0.985 62 E CA 0.751 57.157 56.400 0.010 0.000 0.801 62 E CB -0.002 29.701 29.700 0.003 0.000 0.750 62 E HN 0.151 nan 8.360 nan 0.000 0.452 63 A N 1.402 124.242 122.820 0.034 0.000 1.902 63 A HA -0.233 4.087 4.320 -0.001 0.000 0.217 63 A C 1.884 179.536 177.584 0.114 0.000 1.181 63 A CA 1.450 53.521 52.037 0.057 0.000 0.623 63 A CB -0.387 18.642 19.000 0.049 0.000 0.818 63 A HN 0.160 nan 8.150 nan 0.000 0.443 64 E N -0.655 119.609 120.200 0.107 0.000 2.204 64 E HA -0.168 4.182 4.350 -0.001 0.000 0.194 64 E C 2.014 178.712 176.600 0.164 0.000 0.989 64 E CA 1.178 57.683 56.400 0.174 0.000 0.824 64 E CB -0.061 29.696 29.700 0.095 0.000 0.756 64 E HN 0.684 nan 8.360 nan 0.000 0.477 65 K N 0.984 121.439 120.400 0.092 0.000 2.062 65 K HA -0.090 4.229 4.320 -0.001 0.000 0.205 65 K C 2.044 178.698 176.600 0.090 0.000 1.051 65 K CA 0.659 56.984 56.287 0.064 0.000 0.941 65 K CB 0.055 32.570 32.500 0.025 0.000 0.719 65 K HN 0.065 nan 8.250 nan 0.000 0.440 66 L N 0.354 121.623 121.223 0.077 0.000 2.083 66 L HA -0.166 4.173 4.340 -0.001 0.000 0.209 66 L C 2.413 179.442 176.870 0.265 0.000 1.083 66 L CA 0.869 55.736 54.840 0.045 0.000 0.752 66 L CB -0.470 41.507 42.059 -0.137 0.000 0.899 66 L HN 0.221 nan 8.230 nan 0.000 0.433 67 F N 1.433 121.476 119.950 0.156 0.000 2.134 67 F HA -0.208 4.318 4.527 -0.001 0.000 0.299 67 F C 2.434 178.436 175.800 0.337 0.000 1.097 67 F CA 1.367 59.539 58.000 0.287 0.000 1.264 67 F CB -0.559 38.590 39.000 0.249 0.000 1.001 67 F HN 0.125 nan 8.300 nan 0.000 0.479 68 N N 0.532 119.369 118.700 0.229 0.000 2.069 68 N HA -0.206 4.533 4.740 -0.001 0.000 0.191 68 N C 1.876 177.474 175.510 0.146 0.000 1.031 68 N CA 1.655 54.785 53.050 0.133 0.000 0.852 68 N CB -0.584 37.922 38.487 0.032 0.000 1.018 68 N HN 0.513 nan 8.380 nan 0.000 0.423 69 Q N 0.279 120.163 119.800 0.140 0.000 2.084 69 Q HA -0.109 4.230 4.340 -0.001 0.000 0.202 69 Q C 1.065 177.151 176.000 0.143 0.000 0.978 69 Q CA 1.087 56.959 55.803 0.115 0.000 0.844 69 Q CB -0.000 28.794 28.738 0.094 0.000 0.898 69 Q HN 0.346 nan 8.270 nan 0.000 0.426 70 D N -0.186 120.351 120.400 0.228 0.000 2.149 70 D HA -0.094 4.546 4.640 -0.001 0.000 0.201 70 D C 1.947 178.409 176.300 0.269 0.000 0.972 70 D CA 0.722 54.874 54.000 0.254 0.000 0.835 70 D CB -0.001 41.027 40.800 0.380 0.000 0.966 70 D HN 0.038 nan 8.370 nan 0.000 0.476 71 V N 1.006 121.053 119.914 0.223 0.000 2.358 71 V HA -0.212 3.908 4.120 -0.001 0.000 0.246 71 V C 2.078 178.185 176.094 0.021 0.000 1.047 71 V CA 1.616 63.942 62.300 0.042 0.000 1.035 71 V CB -0.361 31.224 31.823 -0.396 0.000 0.658 71 V HN 0.049 nan 8.190 nan 0.000 0.452 72 D N 0.225 120.654 120.400 0.049 0.000 2.104 72 D HA -0.161 4.478 4.640 -0.001 0.000 0.194 72 D C 2.167 178.477 176.300 0.018 0.000 0.994 72 D CA 1.620 55.640 54.000 0.033 0.000 0.830 72 D CB -0.191 40.642 40.800 0.054 0.000 0.959 72 D HN 0.371 nan 8.370 nan 0.000 0.452 73 A N 0.473 123.314 122.820 0.034 0.000 1.908 73 A HA -0.058 4.261 4.320 -0.001 0.000 0.218 73 A C 2.342 179.920 177.584 -0.009 0.000 1.181 73 A CA 2.458 54.502 52.037 0.012 0.000 0.627 73 A CB -1.057 17.954 19.000 0.019 0.000 0.818 73 A HN 0.300 nan 8.150 nan 0.000 0.445 74 A N -0.539 122.289 122.820 0.013 0.000 1.865 74 A HA -0.048 4.271 4.320 -0.001 0.000 0.217 74 A C 2.248 179.796 177.584 -0.060 0.000 1.191 74 A CA 1.980 54.017 52.037 -0.000 0.000 0.623 74 A CB -1.095 17.960 19.000 0.092 0.000 0.826 74 A HN 0.457 nan 8.150 nan 0.000 0.444 75 V N -0.056 119.816 119.914 -0.070 0.000 2.343 75 V HA -0.265 3.855 4.120 -0.001 0.000 0.247 75 V C 2.627 178.625 176.094 -0.160 0.000 1.051 75 V CA 2.233 64.443 62.300 -0.150 0.000 1.036 75 V CB -0.850 30.910 31.823 -0.104 0.000 0.654 75 V HN 0.499 nan 8.190 nan 0.000 0.451 76 R N 0.026 120.473 120.500 -0.089 0.000 2.120 76 R HA -0.101 4.239 4.340 -0.001 0.000 0.234 76 R C 2.446 178.695 176.300 -0.083 0.000 1.123 76 R CA 1.327 57.382 56.100 -0.074 0.000 0.975 76 R CB -0.712 29.566 30.300 -0.037 0.000 0.866 76 R HN 0.614 nan 8.270 nan 0.000 0.446 77 G N 1.010 109.761 108.800 -0.081 0.000 2.418 77 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.217 77 G C 1.429 176.268 174.900 -0.101 0.000 1.158 77 G CA 0.428 45.482 45.100 -0.076 0.000 0.771 77 G HN 0.166 nan 8.290 nan 0.000 0.545 78 I N 0.439 120.915 120.570 -0.156 0.000 2.179 78 I HA -0.138 4.031 4.170 -0.001 0.000 0.242 78 I C 2.630 178.634 176.117 -0.188 0.000 1.088 78 I CA 0.790 61.965 61.300 -0.208 0.000 1.357 78 I CB -0.122 37.625 38.000 -0.421 0.000 1.051 78 I HN 0.121 nan 8.210 nan 0.000 0.409 79 L N -0.050 121.053 121.223 -0.200 0.000 2.191 79 L HA -0.165 4.174 4.340 -0.001 0.000 0.212 79 L C 2.458 179.289 176.870 -0.064 0.000 1.103 79 L CA 1.134 55.899 54.840 -0.125 0.000 0.769 79 L CB -0.558 41.440 42.059 -0.102 0.000 0.908 79 L HN 0.202 nan 8.230 nan 0.000 0.438 80 R N -0.633 119.829 120.500 -0.063 0.000 2.246 80 R HA 0.036 4.375 4.340 -0.001 0.000 0.199 80 R C 0.772 177.053 176.300 -0.031 0.000 0.984 80 R CA -0.082 55.995 56.100 -0.038 0.000 1.015 80 R CB -0.152 30.127 30.300 -0.035 0.000 0.930 80 R HN 0.265 nan 8.270 nan 0.000 0.475 81 N N 0.927 119.604 118.700 -0.038 0.000 2.458 81 N HA 0.059 4.798 4.740 -0.001 0.000 0.270 81 N C 0.451 175.954 175.510 -0.011 0.000 1.102 81 N CA 0.098 53.133 53.050 -0.025 0.000 0.967 81 N CB 1.657 40.125 38.487 -0.032 0.000 1.078 81 N HN 0.049 nan 8.380 nan 0.000 0.471 82 A N 4.345 127.162 122.820 -0.004 0.000 1.969 82 A HA -0.107 4.212 4.320 -0.001 0.000 0.218 82 A C 1.973 179.563 177.584 0.010 0.000 1.169 82 A CA 1.302 53.341 52.037 0.004 0.000 0.635 82 A CB -0.048 18.954 19.000 0.003 0.000 0.810 82 A HN 0.644 nan 8.150 nan 0.000 0.445 83 K N -0.287 120.118 120.400 0.009 0.000 2.116 83 K HA 0.165 4.484 4.320 -0.001 0.000 0.203 83 K C 1.721 178.336 176.600 0.024 0.000 1.052 83 K CA 0.858 57.155 56.287 0.016 0.000 0.952 83 K CB -0.305 32.204 32.500 0.015 0.000 0.729 83 K HN 0.523 nan 8.250 nan 0.000 0.446 84 L N 0.143 121.377 121.223 0.018 0.000 2.068 84 L HA -0.031 4.308 4.340 -0.001 0.000 0.204 84 L C 2.388 179.300 176.870 0.069 0.000 1.076 84 L CA 0.921 55.780 54.840 0.033 0.000 0.753 84 L CB -0.477 41.580 42.059 -0.002 0.000 0.910 84 L HN 0.106 nan 8.230 nan 0.000 0.439 85 K N 0.661 121.087 120.400 0.043 0.000 2.015 85 K HA -0.212 4.107 4.320 -0.001 0.000 0.216 85 K C -0.406 176.269 176.600 0.124 0.000 1.052 85 K CA 2.213 58.543 56.287 0.072 0.000 0.937 85 K CB -1.041 31.478 32.500 0.032 0.000 0.719 85 K HN 0.187 nan 8.250 nan 0.000 0.446 86 P HA -0.121 nan 4.420 nan 0.000 0.218 86 P C 1.560 178.913 177.300 0.089 0.000 1.148 86 P CA 1.104 64.248 63.100 0.074 0.000 0.822 86 P CB -0.062 31.665 31.700 0.045 0.000 0.784 87 V N -1.183 118.792 119.914 0.102 0.000 2.323 87 V HA -0.243 3.876 4.120 -0.001 0.000 0.244 87 V C 2.520 178.702 176.094 0.146 0.000 1.041 87 V CA 1.615 63.978 62.300 0.105 0.000 1.025 87 V CB -1.638 30.239 31.823 0.090 0.000 0.656 87 V HN -0.030 nan 8.190 nan 0.000 0.451 88 Y N 1.723 122.054 120.300 0.051 0.000 2.128 88 Y HA -0.276 4.273 4.550 -0.003 0.000 0.284 88 Y C 2.307 178.239 175.900 0.054 0.000 1.154 88 Y CA 2.137 60.273 58.100 0.059 0.000 1.149 88 Y CB -0.371 38.112 38.460 0.039 0.000 0.976 88 Y HN 0.297 nan 8.280 nan 0.000 0.505 89 D N -0.883 119.610 120.400 0.155 0.000 2.310 89 D HA -0.120 4.519 4.640 -0.001 0.000 0.212 89 D C 2.243 178.543 176.300 -0.000 0.000 0.965 89 D CA 1.328 55.360 54.000 0.053 0.000 0.879 89 D CB -0.322 40.540 40.800 0.102 0.000 0.921 89 D HN 0.507 nan 8.370 nan 0.000 0.510 90 S N -0.672 115.041 115.700 0.022 0.000 2.562 90 S HA 0.045 4.514 4.470 -0.001 0.000 0.221 90 S C 0.980 175.599 174.600 0.032 0.000 0.975 90 S CA -0.157 58.059 58.200 0.027 0.000 0.918 90 S CB -0.080 63.145 63.200 0.042 0.000 0.772 90 S HN 0.072 nan 8.310 nan 0.000 0.531 91 L N 2.736 123.947 121.223 -0.020 0.000 2.416 91 L HA 0.411 4.751 4.340 -0.001 0.000 0.262 91 L C 0.645 177.471 176.870 -0.074 0.000 1.093 91 L CA -1.007 53.833 54.840 0.000 0.000 0.801 91 L CB 0.453 42.480 42.059 -0.054 0.000 1.191 91 L HN 0.321 nan 8.230 nan 0.000 0.459 92 D N 0.703 121.067 120.400 -0.060 0.000 2.398 92 D HA 0.108 4.748 4.640 -0.001 0.000 0.247 92 D C 0.769 176.979 176.300 -0.150 0.000 1.227 92 D CA -0.136 53.808 54.000 -0.093 0.000 0.980 92 D CB 1.359 42.103 40.800 -0.093 0.000 1.106 92 D HN 0.566 nan 8.370 nan 0.000 0.493 93 A N 0.472 123.220 122.820 -0.120 0.000 1.933 93 A HA -0.105 4.214 4.320 -0.001 0.000 0.218 93 A C 2.356 179.848 177.584 -0.154 0.000 1.175 93 A CA 1.435 53.406 52.037 -0.109 0.000 0.628 93 A CB -0.855 18.123 19.000 -0.036 0.000 0.814 93 A HN 0.431 nan 8.150 nan 0.000 0.444 94 V N -0.048 119.717 119.914 -0.249 0.000 2.270 94 V HA -0.245 3.874 4.120 -0.001 0.000 0.245 94 V C 2.573 178.377 176.094 -0.483 0.000 1.043 94 V CA 2.134 64.142 62.300 -0.487 0.000 1.014 94 V CB -0.821 30.587 31.823 -0.692 0.000 0.645 94 V HN 0.529 nan 8.190 nan 0.000 0.447 95 R N -0.198 120.072 120.500 -0.383 0.000 2.127 95 R HA -0.155 4.185 4.340 -0.001 0.000 0.238 95 R C 2.477 178.639 176.300 -0.230 0.000 1.134 95 R CA 1.365 57.275 56.100 -0.317 0.000 0.975 95 R CB -0.372 29.810 30.300 -0.198 0.000 0.865 95 R HN 0.478 nan 8.270 nan 0.000 0.447 96 R N -0.199 120.170 120.500 -0.219 0.000 2.120 96 R HA -0.105 4.234 4.340 -0.001 0.000 0.234 96 R C 2.359 178.628 176.300 -0.051 0.000 1.123 96 R CA 1.332 57.316 56.100 -0.193 0.000 0.975 96 R CB -0.322 29.758 30.300 -0.366 0.000 0.866 96 R HN 0.265 nan 8.270 nan 0.000 0.446 97 C N -0.141 119.083 119.300 -0.128 0.000 2.429 97 C HA -0.055 4.404 4.460 -0.001 0.000 0.277 97 C C 2.900 177.791 174.990 -0.166 0.000 1.262 97 C CA 0.771 59.741 59.018 -0.080 0.000 1.733 97 C CB -0.893 26.864 27.740 0.029 0.000 2.010 97 C HN 0.596 nan 8.230 nan 0.000 0.483 98 A N 0.539 123.137 122.820 -0.369 0.000 1.940 98 A HA -0.017 4.302 4.320 -0.001 0.000 0.219 98 A C 2.335 179.688 177.584 -0.385 0.000 1.176 98 A CA 2.186 53.871 52.037 -0.587 0.000 0.631 98 A CB -0.803 17.355 19.000 -1.403 0.000 0.814 98 A HN 0.599 nan 8.150 nan 0.000 0.446 99 A N -0.132 122.622 122.820 -0.109 0.000 1.898 99 A HA -0.044 4.275 4.320 -0.001 0.000 0.216 99 A C 2.096 179.751 177.584 0.119 0.000 1.181 99 A CA 1.463 53.628 52.037 0.215 0.000 0.620 99 A CB -0.564 18.668 19.000 0.386 0.000 0.819 99 A HN 0.502 nan 8.150 nan 0.000 0.442 100 I N -0.065 120.561 120.570 0.094 0.000 2.252 100 I HA -0.248 3.921 4.170 -0.001 0.000 0.245 100 I C 2.490 178.641 176.117 0.057 0.000 1.102 100 I CA 1.215 62.549 61.300 0.057 0.000 1.385 100 I CB -0.465 37.550 38.000 0.024 0.000 1.064 100 I HN 0.395 nan 8.210 nan 0.000 0.414 101 N N 1.009 119.718 118.700 0.015 0.000 2.036 101 N HA -0.259 4.480 4.740 -0.001 0.000 0.195 101 N C 1.903 177.491 175.510 0.129 0.000 1.037 101 N CA 1.831 54.914 53.050 0.054 0.000 0.855 101 N CB -0.145 38.367 38.487 0.041 0.000 1.033 101 N HN 0.429 nan 8.380 nan 0.000 0.423 102 Q N -0.073 119.761 119.800 0.057 0.000 2.061 102 Q HA -0.101 4.238 4.340 -0.001 0.000 0.204 102 Q C 2.127 178.088 176.000 -0.065 0.000 0.984 102 Q CA 1.470 57.231 55.803 -0.069 0.000 0.846 102 Q CB 0.041 28.641 28.738 -0.230 0.000 0.902 102 Q HN 0.216 nan 8.270 nan 0.000 0.421 103 V N 0.290 120.196 119.914 -0.014 0.000 2.515 103 V HA -0.229 3.890 4.120 -0.001 0.000 0.250 103 V C 1.803 177.933 176.094 0.060 0.000 1.058 103 V CA 1.532 63.823 62.300 -0.016 0.000 1.064 103 V CB -0.544 31.265 31.823 -0.023 0.000 0.675 103 V HN 0.346 nan 8.190 nan 0.000 0.461 104 F N 0.434 120.372 119.950 -0.020 0.000 2.186 104 F HA -0.188 4.338 4.527 -0.002 0.000 0.299 104 F C 2.526 178.350 175.800 0.040 0.000 1.090 104 F CA 2.165 60.178 58.000 0.022 0.000 1.307 104 F CB 0.012 39.048 39.000 0.059 0.000 1.019 104 F HN 0.108 nan 8.300 nan 0.000 0.489 105 Q N 0.042 120.024 119.800 0.303 0.000 2.163 105 Q HA -0.126 4.213 4.340 -0.001 0.000 0.198 105 Q C 1.943 177.996 176.000 0.087 0.000 0.954 105 Q CA 1.635 57.578 55.803 0.232 0.000 0.851 105 Q CB 0.031 28.939 28.738 0.283 0.000 0.928 105 Q HN 0.630 nan 8.270 nan 0.000 0.459 106 M N -2.806 116.797 119.600 0.004 0.000 2.292 106 M HA 0.396 4.875 4.480 -0.001 0.000 0.286 106 M C 0.434 176.699 176.300 -0.058 0.000 1.002 106 M CA 0.583 55.861 55.300 -0.037 0.000 1.029 106 M CB 1.473 34.014 32.600 -0.099 0.000 1.537 106 M HN 0.056 nan 8.290 nan 0.000 0.543 107 G N 2.717 111.473 108.800 -0.072 0.000 2.712 107 G HA2 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G HA3 -0.227 3.732 3.960 -0.001 0.000 0.686 107 G C 0.006 174.859 174.900 -0.078 0.000 1.321 107 G CA 0.062 45.118 45.100 -0.073 0.000 0.813 107 G HN 0.706 nan 8.290 nan 0.000 0.599 108 E N -0.429 119.731 120.200 -0.066 0.000 2.268 108 E HA -0.148 4.201 4.350 -0.001 0.000 0.195 108 E C 2.071 178.644 176.600 -0.046 0.000 0.995 108 E CA 2.080 58.444 56.400 -0.061 0.000 0.836 108 E CB -0.362 29.304 29.700 -0.057 0.000 0.763 108 E HN 0.724 nan 8.360 nan 0.000 0.491 109 T N -0.104 114.428 114.554 -0.036 0.000 2.639 109 T HA -0.037 4.312 4.350 -0.001 0.000 0.261 109 T C 2.087 176.791 174.700 0.007 0.000 1.053 109 T CA 1.090 63.182 62.100 -0.013 0.000 1.158 109 T CB -1.279 67.582 68.868 -0.012 0.000 0.863 109 T HN 0.328 nan 8.240 nan 0.000 0.413 110 G N 1.740 110.538 108.800 -0.003 0.000 2.631 110 G HA2 -0.249 3.710 3.960 -0.001 0.000 0.219 110 G HA3 -0.249 3.710 3.960 -0.001 0.000 0.219 110 G C 1.721 176.627 174.900 0.009 0.000 1.214 110 G CA 1.519 46.636 45.100 0.028 0.000 0.785 110 G HN 0.454 nan 8.290 nan 0.000 0.596 111 V N 1.770 121.584 119.914 -0.167 0.000 2.332 111 V HA -0.158 3.962 4.120 -0.001 0.000 0.248 111 V C 3.341 179.410 176.094 -0.041 0.000 1.055 111 V CA 2.012 64.150 62.300 -0.270 0.000 1.038 111 V CB -1.070 30.575 31.823 -0.298 0.000 0.651 111 V HN 0.533 nan 8.190 nan 0.000 0.450 112 A N 0.492 123.311 122.820 -0.002 0.000 2.084 112 A HA -0.099 4.220 4.320 -0.001 0.000 0.221 112 A C 2.114 179.748 177.584 0.082 0.000 1.161 112 A CA 1.757 53.813 52.037 0.032 0.000 0.653 112 A CB -0.771 18.235 19.000 0.010 0.000 0.802 112 A HN 0.606 nan 8.150 nan 0.000 0.457 113 G N -2.745 106.144 108.800 0.148 0.000 3.284 113 G HA2 0.331 4.290 3.960 -0.001 0.000 0.236 113 G HA3 0.331 4.290 3.960 -0.001 0.000 0.236 113 G C 0.094 175.100 174.900 0.178 0.000 1.158 113 G CA -0.217 44.970 45.100 0.144 0.000 0.774 113 G HN 0.302 nan 8.290 nan 0.000 0.545 114 F N 1.587 121.518 119.950 -0.030 0.000 2.980 114 F HA 0.255 4.780 4.527 -0.003 0.000 0.299 114 F C 2.000 177.777 175.800 -0.037 0.000 1.211 114 F CA -0.515 57.464 58.000 -0.035 0.000 1.328 114 F CB -0.056 38.907 39.000 -0.062 0.000 1.154 114 F HN -0.044 nan 8.300 nan 0.000 0.528 115 T N -0.178 114.428 114.554 0.086 0.000 2.624 115 T HA -0.264 4.086 4.350 -0.001 0.000 0.268 115 T C 2.057 176.766 174.700 0.016 0.000 1.041 115 T CA 1.964 64.087 62.100 0.039 0.000 1.159 115 T CB -0.075 68.800 68.868 0.012 0.000 0.863 115 T HN 0.327 nan 8.240 nan 0.000 0.434 116 N N 0.858 119.553 118.700 -0.007 0.000 2.166 116 N HA -0.024 4.715 4.740 -0.001 0.000 0.186 116 N C 2.155 177.660 175.510 -0.009 0.000 1.019 116 N CA 1.014 54.053 53.050 -0.019 0.000 0.856 116 N CB -0.466 37.999 38.487 -0.038 0.000 0.993 116 N HN 0.295 nan 8.380 nan 0.000 0.426 117 S N 1.235 116.947 115.700 0.019 0.000 2.402 117 S HA 0.081 4.551 4.470 -0.001 0.000 0.229 117 S C 2.136 176.731 174.600 -0.008 0.000 1.021 117 S CA 0.308 58.521 58.200 0.022 0.000 0.974 117 S CB -0.119 63.140 63.200 0.099 0.000 0.800 117 S HN 0.232 nan 8.310 nan 0.000 0.484 118 L N 1.394 122.629 121.223 0.019 0.000 1.989 118 L HA -0.198 4.141 4.340 -0.001 0.000 0.211 118 L C 2.686 179.547 176.870 -0.016 0.000 1.071 118 L CA 1.503 56.345 54.840 0.004 0.000 0.749 118 L CB -0.488 41.587 42.059 0.027 0.000 0.890 118 L HN 0.311 nan 8.230 nan 0.000 0.431 119 R N -0.455 120.034 120.500 -0.018 0.000 2.081 119 R HA -0.171 4.168 4.340 -0.001 0.000 0.235 119 R C 2.209 178.470 176.300 -0.065 0.000 1.131 119 R CA 1.415 57.493 56.100 -0.035 0.000 0.960 119 R CB -0.478 29.802 30.300 -0.034 0.000 0.856 119 R HN 0.348 nan 8.270 nan 0.000 0.436 120 M N 0.740 120.299 119.600 -0.069 0.000 2.175 120 M HA -0.118 4.361 4.480 -0.001 0.000 0.264 120 M C 2.261 178.466 176.300 -0.159 0.000 1.063 120 M CA 1.559 56.795 55.300 -0.107 0.000 1.119 120 M CB -0.247 32.307 32.600 -0.076 0.000 1.377 120 M HN 0.121 nan 8.290 nan 0.000 0.415 121 L N -0.368 120.797 121.223 -0.096 0.000 2.056 121 L HA -0.231 4.108 4.340 -0.001 0.000 0.207 121 L C 2.659 179.465 176.870 -0.107 0.000 1.078 121 L CA 1.384 56.194 54.840 -0.051 0.000 0.749 121 L CB -0.624 41.444 42.059 0.015 0.000 0.901 121 L HN 0.413 nan 8.230 nan 0.000 0.433 122 Q N -0.034 119.724 119.800 -0.070 0.000 2.124 122 Q HA -0.254 4.085 4.340 -0.001 0.000 0.202 122 Q C 2.016 177.936 176.000 -0.134 0.000 0.977 122 Q CA 1.502 57.269 55.803 -0.060 0.000 0.850 122 Q CB 0.074 28.792 28.738 -0.032 0.000 0.901 122 Q HN 0.536 nan 8.270 nan 0.000 0.429 123 Q N -0.172 119.519 119.800 -0.181 0.000 2.482 123 Q HA -0.024 4.315 4.340 -0.001 0.000 0.209 123 Q C -0.363 175.408 176.000 -0.381 0.000 0.961 123 Q CA 0.376 56.048 55.803 -0.219 0.000 0.945 123 Q CB 0.350 28.974 28.738 -0.190 0.000 1.012 123 Q HN 0.234 nan 8.270 nan 0.000 0.515 124 K N -0.069 119.943 120.400 -0.647 0.000 3.192 124 K HA -0.192 4.127 4.320 -0.001 0.000 0.278 124 K C -0.647 175.137 176.600 -1.360 0.000 1.164 124 K CA 0.485 55.932 56.287 -1.400 0.000 0.816 124 K CB -1.343 30.617 32.500 -0.900 0.000 1.256 124 K HN 0.234 nan 8.250 nan 0.000 0.497 125 R N 0.472 120.506 120.500 -0.777 0.000 3.657 125 R HA 0.091 4.431 4.340 -0.001 0.000 0.220 125 R C 0.782 176.949 176.300 -0.220 0.000 1.548 125 R CA -0.289 55.562 56.100 -0.414 0.000 1.465 125 R CB -0.239 29.923 30.300 -0.230 0.000 1.330 125 R HN 0.281 nan 8.270 nan 0.000 0.707 126 W N 0.772 122.072 121.300 0.001 0.000 2.317 126 W HA -0.243 4.417 4.660 0.000 0.000 0.318 126 W C 1.281 177.809 176.519 0.016 0.000 1.227 126 W CA 0.495 57.849 57.345 0.014 0.000 1.269 126 W CB -0.070 29.406 29.460 0.026 0.000 1.155 126 W HN 0.362 nan 8.180 nan 0.000 0.484 127 D N -0.047 120.499 120.400 0.243 0.000 2.178 127 D HA -0.133 4.506 4.640 -0.001 0.000 0.202 127 D C 1.767 178.117 176.300 0.083 0.000 0.974 127 D CA 1.384 55.468 54.000 0.141 0.000 0.841 127 D CB -0.548 40.311 40.800 0.099 0.000 0.953 127 D HN 0.301 nan 8.370 nan 0.000 0.478 128 E N 0.502 120.730 120.200 0.047 0.000 2.072 128 E HA -0.096 4.253 4.350 -0.001 0.000 0.191 128 E C 2.112 178.724 176.600 0.021 0.000 0.985 128 E CA 1.007 57.415 56.400 0.013 0.000 0.801 128 E CB -0.055 29.631 29.700 -0.023 0.000 0.750 128 E HN 0.203 nan 8.360 nan 0.000 0.452 129 A N 1.446 124.288 122.820 0.037 0.000 1.908 129 A HA -0.167 4.152 4.320 -0.001 0.000 0.218 129 A C 2.387 180.011 177.584 0.068 0.000 1.181 129 A CA 1.747 53.807 52.037 0.038 0.000 0.627 129 A CB -0.745 18.282 19.000 0.046 0.000 0.818 129 A HN 0.306 nan 8.150 nan 0.000 0.445 130 A N -0.552 122.334 122.820 0.111 0.000 1.883 130 A HA -0.072 4.247 4.320 -0.001 0.000 0.217 130 A C 2.260 179.875 177.584 0.051 0.000 1.186 130 A CA 1.975 54.082 52.037 0.117 0.000 0.624 130 A CB -1.087 17.993 19.000 0.133 0.000 0.822 130 A HN 0.423 nan 8.150 nan 0.000 0.444 131 V N 1.123 121.049 119.914 0.020 0.000 2.295 131 V HA -0.286 3.833 4.120 -0.001 0.000 0.246 131 V C 2.528 178.602 176.094 -0.034 0.000 1.049 131 V CA 2.219 64.503 62.300 -0.026 0.000 1.024 131 V CB -0.939 30.873 31.823 -0.019 0.000 0.648 131 V HN 0.749 nan 8.190 nan 0.000 0.447 132 N N 0.100 118.796 118.700 -0.005 0.000 2.120 132 N HA -0.153 4.587 4.740 -0.001 0.000 0.188 132 N C 1.877 177.404 175.510 0.027 0.000 1.024 132 N CA 1.500 54.545 53.050 -0.009 0.000 0.852 132 N CB -0.099 38.385 38.487 -0.006 0.000 1.003 132 N HN 0.428 nan 8.380 nan 0.000 0.424 133 L N 0.721 122.007 121.223 0.105 0.000 2.191 133 L HA -0.095 4.245 4.340 -0.001 0.000 0.212 133 L C 2.432 179.454 176.870 0.254 0.000 1.103 133 L CA 1.001 56.015 54.840 0.290 0.000 0.769 133 L CB -0.278 42.027 42.059 0.409 0.000 0.908 133 L HN 0.179 nan 8.230 nan 0.000 0.438 134 A N -0.590 122.207 122.820 -0.037 0.000 2.119 134 A HA -0.075 4.244 4.320 -0.001 0.000 0.216 134 A C 1.254 178.682 177.584 -0.260 0.000 1.152 134 A CA 0.589 52.357 52.037 -0.449 0.000 0.708 134 A CB -0.197 18.297 19.000 -0.843 0.000 0.805 134 A HN 0.251 nan 8.150 nan 0.000 0.460 135 K N 1.922 122.270 120.400 -0.087 0.000 2.502 135 K HA 0.235 4.555 4.320 -0.001 0.000 0.244 135 K C -0.609 175.997 176.600 0.009 0.000 1.249 135 K CA 0.268 56.533 56.287 -0.037 0.000 1.193 135 K CB -0.270 32.197 32.500 -0.055 0.000 1.674 135 K HN 0.494 nan 8.250 nan 0.000 0.302 136 S N -0.957 114.814 115.700 0.119 0.000 2.547 136 S HA 0.265 4.734 4.470 -0.001 0.000 0.270 136 S C 0.488 175.246 174.600 0.263 0.000 1.150 136 S CA -1.154 57.152 58.200 0.177 0.000 0.850 136 S CB 2.064 65.475 63.200 0.352 0.000 1.118 136 S HN 0.493 nan 8.310 nan 0.000 0.461 137 R N -0.085 120.557 120.500 0.236 0.000 2.120 137 R HA -0.096 4.243 4.340 -0.001 0.000 0.234 137 R C 1.794 178.276 176.300 0.302 0.000 1.123 137 R CA 1.845 58.077 56.100 0.218 0.000 0.975 137 R CB -0.428 29.982 30.300 0.184 0.000 0.866 137 R HN 0.806 nan 8.270 nan 0.000 0.446 138 W N 0.728 122.163 121.300 0.225 0.000 2.317 138 W HA -0.313 4.347 4.660 -0.000 0.000 0.318 138 W C 1.854 178.504 176.519 0.218 0.000 1.227 138 W CA 1.919 59.404 57.345 0.233 0.000 1.269 138 W CB -0.952 28.710 29.460 0.337 0.000 1.155 138 W HN 0.187 nan 8.180 nan 0.000 0.484 139 Y N 1.746 122.035 120.300 -0.019 0.000 2.181 139 Y HA -0.231 4.319 4.550 -0.001 0.000 0.288 139 Y C 2.117 177.915 175.900 -0.169 0.000 1.146 139 Y CA 2.710 60.616 58.100 -0.324 0.000 1.164 139 Y CB -1.054 37.343 38.460 -0.104 0.000 0.982 139 Y HN 0.047 nan 8.280 nan 0.000 0.515 140 N N -0.607 118.111 118.700 0.030 0.000 2.244 140 N HA -0.170 4.569 4.740 -0.001 0.000 0.183 140 N C 1.626 177.076 175.510 -0.099 0.000 1.016 140 N CA 1.316 54.342 53.050 -0.040 0.000 0.866 140 N CB -0.066 38.474 38.487 0.088 0.000 0.980 140 N HN 0.360 nan 8.380 nan 0.000 0.430 141 Q N -0.560 119.208 119.800 -0.054 0.000 2.250 141 Q HA 0.073 4.412 4.340 -0.001 0.000 0.200 141 Q C 0.435 176.373 176.000 -0.103 0.000 0.941 141 Q CA 0.992 56.767 55.803 -0.048 0.000 0.872 141 Q CB 0.248 29.002 28.738 0.027 0.000 0.965 141 Q HN 0.429 nan 8.270 nan 0.000 0.480 142 T N -1.937 112.511 114.554 -0.178 0.000 3.504 142 T HA 0.285 4.635 4.350 -0.001 0.000 0.286 142 T C -2.298 172.178 174.700 -0.374 0.000 1.530 142 T CA -1.555 60.424 62.100 -0.202 0.000 1.652 142 T CB 1.318 70.131 68.868 -0.092 0.000 0.895 142 T HN -0.115 nan 8.240 nan 0.000 0.674 143 P HA -0.114 nan 4.420 nan 0.000 0.215 143 P C 1.259 178.317 177.300 -0.402 0.000 1.153 143 P CA 1.177 63.883 63.100 -0.657 0.000 0.853 143 P CB 0.197 31.520 31.700 -0.629 0.000 0.788 144 N N -0.249 118.300 118.700 -0.253 0.000 2.084 144 N HA -0.140 4.599 4.740 -0.001 0.000 0.190 144 N C 2.025 177.448 175.510 -0.146 0.000 1.030 144 N CA 0.932 53.882 53.050 -0.167 0.000 0.849 144 N CB -0.751 37.664 38.487 -0.120 0.000 1.012 144 N HN 0.174 nan 8.380 nan 0.000 0.423 145 R N 0.946 121.369 120.500 -0.129 0.000 2.062 145 R HA 0.010 4.349 4.340 -0.001 0.000 0.231 145 R C 2.046 178.306 176.300 -0.068 0.000 1.136 145 R CA 1.325 57.396 56.100 -0.049 0.000 0.948 145 R CB -0.314 30.007 30.300 0.035 0.000 0.845 145 R HN 0.177 nan 8.270 nan 0.000 0.430 146 A N 1.563 124.202 122.820 -0.301 0.000 1.948 146 A HA -0.219 4.100 4.320 -0.001 0.000 0.220 146 A C 2.029 179.522 177.584 -0.152 0.000 1.177 146 A CA 1.819 53.508 52.037 -0.581 0.000 0.636 146 A CB -0.375 17.891 19.000 -1.224 0.000 0.815 146 A HN 0.374 nan 8.150 nan 0.000 0.449 147 K N -0.660 119.691 120.400 -0.083 0.000 2.063 147 K HA -0.155 4.164 4.320 -0.001 0.000 0.208 147 K C 2.277 178.894 176.600 0.028 0.000 1.048 147 K CA 1.588 57.898 56.287 0.038 0.000 0.928 147 K CB -0.226 32.284 32.500 0.016 0.000 0.713 147 K HN 0.429 nan 8.250 nan 0.000 0.442 148 R N 0.520 120.999 120.500 -0.036 0.000 2.092 148 R HA -0.079 4.260 4.340 -0.001 0.000 0.231 148 R C 2.323 178.695 176.300 0.122 0.000 1.119 148 R CA 1.131 57.182 56.100 -0.082 0.000 0.970 148 R CB -0.355 29.706 30.300 -0.399 0.000 0.864 148 R HN 0.021 nan 8.270 nan 0.000 0.440 149 V N 1.247 121.292 119.914 0.218 0.000 2.379 149 V HA -0.193 3.926 4.120 -0.001 0.000 0.245 149 V C 2.213 178.471 176.094 0.272 0.000 1.044 149 V CA 1.527 63.987 62.300 0.268 0.000 1.036 149 V CB -0.330 31.761 31.823 0.446 0.000 0.664 149 V HN 0.251 nan 8.190 nan 0.000 0.453 150 I N 0.026 120.822 120.570 0.377 0.000 2.226 150 I HA -0.226 3.943 4.170 -0.001 0.000 0.245 150 I C 2.517 178.789 176.117 0.258 0.000 1.100 150 I CA 1.719 63.272 61.300 0.420 0.000 1.374 150 I CB -0.559 37.634 38.000 0.320 0.000 1.057 150 I HN 0.283 nan 8.210 nan 0.000 0.413 151 T N -0.054 114.588 114.554 0.147 0.000 2.833 151 T HA -0.146 4.204 4.350 -0.001 0.000 0.269 151 T C 1.883 176.597 174.700 0.024 0.000 1.054 151 T CA 1.868 64.014 62.100 0.077 0.000 1.135 151 T CB -0.234 68.660 68.868 0.044 0.000 0.869 151 T HN 0.384 nan 8.240 nan 0.000 0.466 152 T N 1.309 115.868 114.554 0.008 0.000 2.777 152 T HA 0.037 4.387 4.350 -0.001 0.000 0.266 152 T C 1.582 176.152 174.700 -0.217 0.000 1.040 152 T CA 0.935 62.942 62.100 -0.155 0.000 1.141 152 T CB -0.491 68.267 68.868 -0.184 0.000 0.868 152 T HN 0.385 nan 8.240 nan 0.000 0.444 153 F N 1.049 120.948 119.950 -0.085 0.000 2.171 153 F HA 0.001 4.528 4.527 -0.001 0.000 0.300 153 F C 2.789 178.451 175.800 -0.230 0.000 1.090 153 F CA 0.756 58.678 58.000 -0.129 0.000 1.293 153 F CB -0.086 38.948 39.000 0.056 0.000 1.013 153 F HN -0.046 nan 8.300 nan 0.000 0.486 154 R N 0.107 120.673 120.500 0.109 0.000 2.075 154 R HA -0.138 4.201 4.340 -0.001 0.000 0.232 154 R C 2.048 178.248 176.300 -0.167 0.000 1.126 154 R CA 1.971 58.097 56.100 0.043 0.000 0.963 154 R CB -0.329 30.029 30.300 0.096 0.000 0.858 154 R HN 0.360 nan 8.270 nan 0.000 0.435 155 T N -4.965 109.465 114.554 -0.207 0.000 2.990 155 T HA 0.201 4.550 4.350 -0.001 0.000 0.249 155 T C 1.240 175.732 174.700 -0.346 0.000 1.039 155 T CA 0.494 62.454 62.100 -0.233 0.000 1.036 155 T CB 0.817 69.608 68.868 -0.127 0.000 0.994 155 T HN 0.337 nan 8.240 nan 0.000 0.489 156 G N 1.924 110.464 108.800 -0.432 0.000 2.179 156 G HA2 -0.213 3.746 3.960 -0.001 0.000 0.257 156 G HA3 -0.213 3.746 3.960 -0.001 0.000 0.257 156 G C 0.232 174.891 174.900 -0.402 0.000 1.010 156 G CA 0.852 45.678 45.100 -0.455 0.000 0.736 156 G HN 1.267 nan 8.290 nan 0.000 0.513 157 T N -4.826 109.509 114.554 -0.366 0.000 2.888 157 T HA 0.584 4.933 4.350 -0.001 0.000 0.288 157 T C 0.313 174.791 174.700 -0.369 0.000 1.063 157 T CA -0.510 61.403 62.100 -0.311 0.000 1.010 157 T CB 1.346 70.144 68.868 -0.116 0.000 1.214 157 T HN 0.286 nan 8.240 nan 0.000 0.533 158 W N 0.460 121.760 121.300 -0.001 0.000 3.325 158 W HA 0.249 4.908 4.660 -0.001 0.000 0.370 158 W C 0.881 177.457 176.519 0.094 0.000 1.169 158 W CA -0.515 56.861 57.345 0.052 0.000 1.874 158 W CB 0.102 29.577 29.460 0.024 0.000 1.076 158 W HN 0.734 nan 8.180 nan 0.000 0.684 159 D N 0.642 121.157 120.400 0.193 0.000 2.190 159 D HA -0.218 4.421 4.640 -0.001 0.000 0.200 159 D C 2.172 178.549 176.300 0.129 0.000 0.992 159 D CA 1.640 55.726 54.000 0.143 0.000 0.854 159 D CB -0.577 40.262 40.800 0.065 0.000 0.936 159 D HN 0.233 nan 8.370 nan 0.000 0.462 160 A N -0.328 122.569 122.820 0.129 0.000 2.119 160 A HA -0.124 4.195 4.320 -0.001 0.000 0.217 160 A C 1.314 178.813 177.584 -0.142 0.000 1.153 160 A CA 0.672 52.691 52.037 -0.028 0.000 0.692 160 A CB -0.544 18.401 19.000 -0.092 0.000 0.799 160 A HN 0.247 nan 8.150 nan 0.000 0.458 161 Y N 0.082 120.463 120.300 0.135 0.000 2.485 161 Y HA 0.168 4.717 4.550 -0.001 0.000 0.260 161 Y C 0.814 176.756 175.900 0.070 0.000 1.173 161 Y CA 0.291 58.458 58.100 0.113 0.000 1.252 161 Y CB -0.028 38.534 38.460 0.170 0.000 1.123 161 Y HN 0.510 nan 8.280 nan 0.000 0.524 162 K N 0.000 120.501 120.400 0.169 0.000 2.780 162 K HA 0.000 4.319 4.320 -0.001 0.000 0.191 162 K CA 0.000 56.350 56.287 0.105 0.000 0.838 162 K CB 0.000 32.529 32.500 0.048 0.000 1.064 162 K HN 0.000 nan 8.250 nan 0.000 0.543