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 2rbr_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 0.000 175.809 176.300 -0.818 0.000 1.140 1 M CA 0.000 54.756 55.300 -0.907 0.000 0.988 1 M CB 0.000 31.496 32.600 -1.839 0.000 1.302 2 N N -0.088 118.207 118.700 -0.674 0.000 3.106 2 N HA 0.532 5.275 4.740 0.005 0.000 0.253 2 N C 0.038 175.418 175.510 -0.216 0.000 1.506 2 N CA -0.843 52.043 53.050 -0.274 0.000 0.876 2 N CB 0.689 39.150 38.487 -0.044 0.000 1.452 2 N HN 0.444 nan 8.380 nan 0.000 0.542 3 I N -0.397 120.142 120.570 -0.051 0.000 2.286 3 I HA 0.047 4.220 4.170 0.005 0.000 0.248 3 I C 1.048 177.013 176.117 -0.254 0.000 1.115 3 I CA 1.358 62.563 61.300 -0.158 0.000 1.392 3 I CB -0.496 37.360 38.000 -0.239 0.000 1.065 3 I HN 0.590 nan 8.210 nan 0.000 0.418 4 F N 0.922 120.798 119.950 -0.123 0.000 2.113 4 F HA -0.129 4.402 4.527 0.005 0.000 0.297 4 F C 2.488 178.339 175.800 0.085 0.000 1.103 4 F CA 1.685 59.661 58.000 -0.039 0.000 1.248 4 F CB -0.693 38.259 39.000 -0.081 0.000 0.999 4 F HN 0.090 nan 8.300 nan 0.000 0.475 5 E N -0.111 120.153 120.200 0.107 0.000 2.106 5 E HA -0.244 4.109 4.350 0.005 0.000 0.192 5 E C 2.190 178.732 176.600 -0.097 0.000 0.984 5 E CA 1.192 57.582 56.400 -0.017 0.000 0.806 5 E CB -0.272 29.345 29.700 -0.138 0.000 0.750 5 E HN 0.437 nan 8.360 nan 0.000 0.458 6 M N 0.729 120.188 119.600 -0.234 0.000 2.067 6 M HA -0.176 4.307 4.480 0.005 0.000 0.260 6 M C 2.151 178.378 176.300 -0.121 0.000 1.069 6 M CA 1.534 56.617 55.300 -0.361 0.000 1.117 6 M CB -0.006 32.325 32.600 -0.449 0.000 1.334 6 M HN 0.120 nan 8.290 nan 0.000 0.407 7 L N -0.194 120.987 121.223 -0.071 0.000 2.141 7 L HA -0.190 4.153 4.340 0.005 0.000 0.209 7 L C 2.616 179.443 176.870 -0.071 0.000 1.094 7 L CA 0.883 55.682 54.840 -0.067 0.000 0.763 7 L CB -0.575 41.388 42.059 -0.161 0.000 0.908 7 L HN 0.338 nan 8.230 nan 0.000 0.437 8 R N 0.948 121.439 120.500 -0.014 0.000 2.081 8 R HA -0.154 4.189 4.340 0.005 0.000 0.235 8 R C 1.990 178.257 176.300 -0.054 0.000 1.131 8 R CA 1.709 57.735 56.100 -0.124 0.000 0.960 8 R CB -0.605 29.678 30.300 -0.028 0.000 0.856 8 R HN 0.270 nan 8.270 nan 0.000 0.436 9 I N 0.509 121.091 120.570 0.020 0.000 2.179 9 I HA -0.254 3.919 4.170 0.005 0.000 0.242 9 I C 1.429 177.593 176.117 0.080 0.000 1.088 9 I CA 1.683 63.027 61.300 0.073 0.000 1.357 9 I CB -0.302 37.810 38.000 0.187 0.000 1.051 9 I HN 0.192 nan 8.210 nan 0.000 0.409 10 D N 0.223 120.692 120.400 0.114 0.000 2.224 10 D HA -0.110 4.533 4.640 0.005 0.000 0.205 10 D C 2.005 178.351 176.300 0.076 0.000 0.965 10 D CA 0.975 55.047 54.000 0.121 0.000 0.852 10 D CB -0.021 40.886 40.800 0.179 0.000 0.947 10 D HN 0.353 nan 8.370 nan 0.000 0.494 11 E N -0.084 120.133 120.200 0.028 0.000 2.389 11 E HA 0.233 4.587 4.350 0.005 0.000 0.199 11 E C 1.333 177.941 176.600 0.013 0.000 0.978 11 E CA 0.389 56.820 56.400 0.052 0.000 0.912 11 E CB 0.911 30.637 29.700 0.043 0.000 0.907 11 E HN 0.166 nan 8.360 nan 0.000 0.494 12 G N 1.717 110.489 108.800 -0.047 0.000 2.750 12 G HA2 -0.224 3.739 3.960 0.005 0.000 0.228 12 G HA3 -0.224 3.739 3.960 0.005 0.000 0.228 12 G C -0.896 173.943 174.900 -0.102 0.000 1.367 12 G CA -0.095 44.959 45.100 -0.077 0.000 0.871 12 G HN 0.187 nan 8.290 nan 0.000 0.560 13 L N -0.145 121.015 121.223 -0.105 0.000 2.482 13 L HA 0.862 5.205 4.340 0.005 0.000 0.269 13 L C -0.193 176.621 176.870 -0.092 0.000 0.967 13 L CA -0.614 54.176 54.840 -0.082 0.000 0.851 13 L CB 1.677 43.693 42.059 -0.073 0.000 1.242 13 L HN 0.830 nan 8.230 nan 0.000 0.404 14 R N 5.300 125.763 120.500 -0.060 0.000 2.574 14 R HA 0.504 4.848 4.340 0.005 0.000 0.288 14 R C -0.021 176.322 176.300 0.071 0.000 1.004 14 R CA -0.735 55.323 56.100 -0.069 0.000 0.895 14 R CB 1.990 32.097 30.300 -0.322 0.000 1.191 14 R HN 0.704 nan 8.270 nan 0.000 0.444 15 L N 1.303 122.558 121.223 0.052 0.000 2.567 15 L HA 0.206 4.550 4.340 0.005 0.000 0.225 15 L C 0.199 177.122 176.870 0.089 0.000 1.119 15 L CA 0.751 55.632 54.840 0.068 0.000 0.871 15 L CB -0.028 42.052 42.059 0.035 0.000 1.036 15 L HN 0.346 nan 8.230 nan 0.000 0.459 16 K N 0.556 121.024 120.400 0.115 0.000 2.208 16 K HA 0.475 4.798 4.320 0.005 0.000 0.247 16 K C -0.310 176.419 176.600 0.214 0.000 0.953 16 K CA -0.907 55.455 56.287 0.124 0.000 0.837 16 K CB 2.562 35.118 32.500 0.092 0.000 1.131 16 K HN -0.112 nan 8.250 nan 0.000 0.431 17 I N 3.409 124.073 120.570 0.156 0.000 2.826 17 I HA -0.136 4.037 4.170 0.005 0.000 0.295 17 I C -0.154 176.127 176.117 0.274 0.000 1.213 17 I CA 0.580 61.975 61.300 0.159 0.000 1.436 17 I CB -0.360 37.666 38.000 0.044 0.000 1.348 17 I HN 0.562 nan 8.210 nan 0.000 0.570 18 Y N 4.242 124.642 120.300 0.167 0.000 2.644 18 Y HA 0.652 5.206 4.550 0.006 0.000 0.338 18 Y C -1.126 174.880 175.900 0.176 0.000 1.119 18 Y CA -1.592 56.600 58.100 0.154 0.000 1.060 18 Y CB 0.951 39.465 38.460 0.090 0.000 1.294 18 Y HN 0.248 nan 8.280 nan 0.000 0.472 19 K N 2.287 122.784 120.400 0.161 0.000 2.183 19 K HA 0.201 4.524 4.320 0.005 0.000 0.274 19 K C -0.836 175.806 176.600 0.069 0.000 1.009 19 K CA -0.832 55.434 56.287 -0.035 0.000 0.888 19 K CB 0.991 33.428 32.500 -0.106 0.000 1.078 19 K HN 0.806 nan 8.250 nan 0.000 0.459 20 D N 0.994 121.366 120.400 -0.047 0.000 2.356 20 D HA -0.031 4.613 4.640 0.005 0.000 0.258 20 D C 0.617 176.937 176.300 0.034 0.000 1.279 20 D CA -0.162 53.884 54.000 0.077 0.000 1.016 20 D CB 0.110 40.943 40.800 0.055 0.000 1.107 20 D HN 0.392 nan 8.370 nan 0.000 0.544 21 T N -0.781 113.803 114.554 0.050 0.000 2.962 21 T HA -0.081 4.272 4.350 0.005 0.000 0.270 21 T C 1.021 175.674 174.700 -0.078 0.000 1.088 21 T CA 0.891 62.994 62.100 0.005 0.000 1.127 21 T CB -0.091 68.796 68.868 0.032 0.000 0.883 21 T HN 0.413 nan 8.240 nan 0.000 0.493 22 E N 0.375 120.486 120.200 -0.148 0.000 2.479 22 E HA 0.216 4.569 4.350 0.005 0.000 0.193 22 E C 1.579 177.802 176.600 -0.628 0.000 1.049 22 E CA 0.300 56.485 56.400 -0.359 0.000 0.870 22 E CB 0.123 29.587 29.700 -0.393 0.000 0.944 22 E HN 0.583 nan 8.360 nan 0.000 0.492 23 G N 1.106 109.658 108.800 -0.414 0.000 2.141 23 G HA2 -0.286 3.677 3.960 0.005 0.000 0.242 23 G HA3 -0.286 3.677 3.960 0.005 0.000 0.242 23 G C -0.121 174.532 174.900 -0.412 0.000 0.982 23 G CA -0.033 44.835 45.100 -0.388 0.000 0.662 23 G HN 0.309 nan 8.290 nan 0.000 0.527 24 Y N -0.462 119.722 120.300 -0.194 0.000 2.342 24 Y HA 0.557 5.109 4.550 0.004 0.000 0.334 24 Y C 0.957 176.707 175.900 -0.249 0.000 1.067 24 Y CA -1.492 56.469 58.100 -0.232 0.000 1.128 24 Y CB 0.871 39.257 38.460 -0.124 0.000 1.200 24 Y HN 0.173 nan 8.280 nan 0.000 0.464 25 Y N 2.073 122.416 120.300 0.071 0.000 2.721 25 Y HA 0.099 4.651 4.550 0.003 0.000 0.329 25 Y C 0.532 176.349 175.900 -0.139 0.000 1.211 25 Y CA 0.474 58.541 58.100 -0.054 0.000 1.512 25 Y CB 0.360 38.808 38.460 -0.020 0.000 1.249 25 Y HN 0.532 nan 8.280 nan 0.000 0.549 26 T N 4.685 119.149 114.554 -0.150 0.000 2.843 26 T HA 0.654 5.007 4.350 0.005 0.000 0.302 26 T C -1.260 173.232 174.700 -0.346 0.000 1.232 26 T CA -0.717 61.186 62.100 -0.329 0.000 1.009 26 T CB 2.034 70.543 68.868 -0.598 0.000 1.254 26 T HN 0.543 nan 8.240 nan 0.000 0.504 27 I N -0.313 120.237 120.570 -0.034 0.000 3.195 27 I HA 0.598 4.771 4.170 0.005 0.000 0.313 27 I C 0.604 176.906 176.117 0.307 0.000 1.237 27 I CA 0.318 61.737 61.300 0.199 0.000 0.963 27 I CB 1.698 39.793 38.000 0.157 0.000 1.278 27 I HN 0.919 nan 8.210 nan 0.000 0.460 28 G N 4.102 113.076 108.800 0.290 0.000 2.531 28 G HA2 -0.274 3.690 3.960 0.005 0.000 0.274 28 G HA3 -0.274 3.690 3.960 0.005 0.000 0.274 28 G C -0.139 174.859 174.900 0.163 0.000 1.159 28 G CA 0.295 45.505 45.100 0.184 0.000 0.969 28 G HN 0.721 nan 8.290 nan 0.000 0.554 29 I N 2.714 123.332 120.570 0.080 0.000 2.318 29 I HA 0.470 4.643 4.170 0.005 0.000 0.285 29 I C 1.406 177.613 176.117 0.150 0.000 1.127 29 I CA 0.668 61.911 61.300 -0.095 0.000 1.243 29 I CB 0.205 37.794 38.000 -0.684 0.000 1.498 29 I HN 1.777 nan 8.210 nan 0.000 0.535 30 G N 2.893 111.870 108.800 0.294 0.000 2.249 30 G HA2 -0.347 3.617 3.960 0.005 0.000 0.273 30 G HA3 -0.347 3.617 3.960 0.005 0.000 0.273 30 G C 0.158 175.250 174.900 0.320 0.000 1.036 30 G CA 0.088 45.415 45.100 0.378 0.000 0.824 30 G HN 0.777 nan 8.290 nan 0.000 0.504 31 H N -0.394 118.785 119.070 0.182 0.000 3.004 31 H HA 0.490 5.049 4.556 0.005 0.000 0.267 31 H C 0.722 176.054 175.328 0.006 0.000 1.165 31 H CA -0.800 55.302 56.048 0.089 0.000 1.450 31 H CB 0.326 30.151 29.762 0.106 0.000 1.488 31 H HN 0.368 nan 8.280 nan 0.000 0.478 32 L N 5.699 126.684 121.223 -0.397 0.000 2.462 32 L HA 0.050 4.393 4.340 0.005 0.000 0.272 32 L C -0.065 176.586 176.870 -0.366 0.000 1.166 32 L CA 0.484 55.145 54.840 -0.297 0.000 0.880 32 L CB 0.252 42.165 42.059 -0.244 0.000 1.142 32 L HN 0.856 nan 8.230 nan 0.000 0.473 33 L N 3.180 124.329 121.223 -0.123 0.000 2.200 33 L HA 0.233 4.576 4.340 0.005 0.000 0.200 33 L C 0.852 177.697 176.870 -0.042 0.000 1.072 33 L CA 0.844 55.669 54.840 -0.024 0.000 0.787 33 L CB -0.080 42.018 42.059 0.065 0.000 0.957 33 L HN 0.819 nan 8.230 nan 0.000 0.459 34 T N -2.042 112.490 114.554 -0.038 0.000 2.831 34 T HA 0.174 4.527 4.350 0.005 0.000 0.333 34 T C -0.580 174.038 174.700 -0.136 0.000 1.684 34 T CA -0.665 61.395 62.100 -0.067 0.000 1.049 34 T CB 1.345 70.217 68.868 0.006 0.000 1.518 34 T HN -0.011 nan 8.240 nan 0.000 0.491 35 K N 1.037 121.273 120.400 -0.274 0.000 2.404 35 K HA 0.217 4.541 4.320 0.005 0.000 0.194 35 K C 0.815 177.353 176.600 -0.103 0.000 1.023 35 K CA -0.113 55.878 56.287 -0.493 0.000 1.094 35 K CB 0.369 32.391 32.500 -0.796 0.000 0.841 35 K HN 0.430 nan 8.250 nan 0.000 0.523 36 S N 2.416 118.116 115.700 -0.000 0.000 2.549 36 S HA 0.069 4.542 4.470 0.005 0.000 0.286 36 S C -1.527 173.177 174.600 0.174 0.000 1.314 36 S CA -1.327 56.920 58.200 0.078 0.000 1.062 36 S CB 0.660 63.904 63.200 0.074 0.000 0.865 36 S HN 0.061 nan 8.310 nan 0.000 0.498 37 P HA 0.070 nan 4.420 nan 0.000 0.245 37 P C 0.013 177.492 177.300 0.298 0.000 1.212 37 P CA 0.107 63.311 63.100 0.173 0.000 0.774 37 P CB 0.004 31.761 31.700 0.095 0.000 0.999 38 S N 0.605 116.446 115.700 0.234 0.000 2.416 38 S HA 0.185 4.658 4.470 0.005 0.000 0.287 38 S C 1.093 175.733 174.600 0.066 0.000 1.139 38 S CA -0.712 57.576 58.200 0.147 0.000 1.058 38 S CB 0.000 63.240 63.200 0.067 0.000 0.967 38 S HN -0.128 nan 8.310 nan 0.000 0.495 39 L N 6.184 127.367 121.223 -0.066 0.000 2.127 39 L HA -0.069 4.274 4.340 0.005 0.000 0.211 39 L C 1.851 178.555 176.870 -0.277 0.000 1.089 39 L CA 1.890 56.450 54.840 -0.467 0.000 0.757 39 L CB -0.733 41.120 42.059 -0.344 0.000 0.899 39 L HN 0.655 nan 8.230 nan 0.000 0.434 40 N N -0.039 118.587 118.700 -0.123 0.000 2.188 40 N HA -0.104 4.639 4.740 0.005 0.000 0.184 40 N C 1.833 177.303 175.510 -0.067 0.000 1.018 40 N CA 1.400 54.401 53.050 -0.081 0.000 0.858 40 N CB -0.332 38.130 38.487 -0.041 0.000 0.989 40 N HN 0.524 nan 8.380 nan 0.000 0.426 41 A N 1.066 123.858 122.820 -0.047 0.000 1.902 41 A HA 0.025 4.348 4.320 0.005 0.000 0.217 41 A C 2.376 179.938 177.584 -0.035 0.000 1.181 41 A CA 1.825 53.849 52.037 -0.023 0.000 0.623 41 A CB -0.710 18.296 19.000 0.010 0.000 0.818 41 A HN 0.308 nan 8.150 nan 0.000 0.443 42 A N -0.177 122.594 122.820 -0.082 0.000 1.902 42 A HA -0.148 4.176 4.320 0.005 0.000 0.217 42 A C 2.103 179.636 177.584 -0.085 0.000 1.181 42 A CA 1.784 53.767 52.037 -0.091 0.000 0.623 42 A CB -0.411 18.440 19.000 -0.248 0.000 0.818 42 A HN 0.540 nan 8.150 nan 0.000 0.443 43 K N -0.030 120.299 120.400 -0.117 0.000 2.097 43 K HA -0.078 4.245 4.320 0.005 0.000 0.206 43 K C 2.359 178.936 176.600 -0.038 0.000 1.049 43 K CA 1.460 57.702 56.287 -0.075 0.000 0.933 43 K CB -0.184 32.267 32.500 -0.082 0.000 0.717 43 K HN 0.432 nan 8.250 nan 0.000 0.442 44 S N 1.170 116.849 115.700 -0.034 0.000 2.356 44 S HA -0.133 4.340 4.470 0.005 0.000 0.223 44 S C 1.724 176.321 174.600 -0.005 0.000 1.032 44 S CA 1.178 59.367 58.200 -0.017 0.000 1.005 44 S CB -0.154 63.037 63.200 -0.015 0.000 0.867 44 S HN 0.267 nan 8.310 nan 0.000 0.449 45 E N 1.012 121.212 120.200 -0.000 0.000 2.110 45 E HA -0.094 4.259 4.350 0.005 0.000 0.193 45 E C 2.115 178.738 176.600 0.038 0.000 0.988 45 E CA 0.551 56.964 56.400 0.022 0.000 0.804 45 E CB -0.572 29.145 29.700 0.027 0.000 0.745 45 E HN 0.345 nan 8.360 nan 0.000 0.458 46 L N 1.966 123.206 121.223 0.028 0.000 1.989 46 L HA -0.189 4.154 4.340 0.005 0.000 0.211 46 L C 1.522 178.397 176.870 0.007 0.000 1.071 46 L CA 2.010 56.866 54.840 0.026 0.000 0.749 46 L CB -0.602 41.466 42.059 0.015 0.000 0.890 46 L HN -0.085 nan 8.230 nan 0.000 0.431 47 D N -0.433 119.967 120.400 0.000 0.000 2.144 47 D HA -0.227 4.416 4.640 0.005 0.000 0.199 47 D C 2.154 178.453 176.300 -0.001 0.000 0.984 47 D CA 1.430 55.428 54.000 -0.003 0.000 0.834 47 D CB -0.105 40.691 40.800 -0.006 0.000 0.955 47 D HN 0.418 nan 8.370 nan 0.000 0.465 48 K N 0.526 120.928 120.400 0.004 0.000 2.097 48 K HA -0.045 4.278 4.320 0.005 0.000 0.205 48 K C 1.950 178.554 176.600 0.006 0.000 1.050 48 K CA 1.195 57.486 56.287 0.006 0.000 0.938 48 K CB -0.005 32.502 32.500 0.010 0.000 0.718 48 K HN 0.032 nan 8.250 nan 0.000 0.442 49 A N 0.935 123.761 122.820 0.009 0.000 1.930 49 A HA -0.068 4.255 4.320 0.005 0.000 0.217 49 A C 1.918 179.482 177.584 -0.033 0.000 1.175 49 A CA 1.097 53.128 52.037 -0.009 0.000 0.627 49 A CB -0.264 18.721 19.000 -0.026 0.000 0.815 49 A HN 0.297 nan 8.150 nan 0.000 0.443 50 I N -1.745 118.809 120.570 -0.027 0.000 3.035 50 I HA 0.124 4.298 4.170 0.005 0.000 0.271 50 I C 1.768 177.877 176.117 -0.012 0.000 1.190 50 I CA 1.384 62.669 61.300 -0.024 0.000 1.472 50 I CB -1.241 36.747 38.000 -0.020 0.000 1.116 50 I HN 0.509 nan 8.210 nan 0.000 0.443 51 G N 2.875 111.670 108.800 -0.008 0.000 2.132 51 G HA2 -0.249 3.715 3.960 0.005 0.000 0.228 51 G HA3 -0.249 3.715 3.960 0.005 0.000 0.228 51 G C 0.322 175.220 174.900 -0.004 0.000 1.000 51 G CA 0.422 45.519 45.100 -0.005 0.000 0.693 51 G HN 0.595 nan 8.290 nan 0.000 0.515 52 R N -1.766 118.731 120.500 -0.004 0.000 2.733 52 R HA 0.561 4.904 4.340 0.005 0.000 0.272 52 R C -0.994 175.304 176.300 -0.004 0.000 1.029 52 R CA -1.083 55.015 56.100 -0.004 0.000 0.888 52 R CB 0.347 30.645 30.300 -0.003 0.000 1.251 52 R HN 0.017 nan 8.270 nan 0.000 0.464 53 N N 0.783 119.481 118.700 -0.004 0.000 2.399 53 N HA 0.086 4.829 4.740 0.005 0.000 0.259 53 N C -0.106 175.401 175.510 -0.004 0.000 1.160 53 N CA -0.159 52.888 53.050 -0.005 0.000 0.946 53 N CB 0.639 39.123 38.487 -0.005 0.000 1.156 53 N HN 0.580 nan 8.380 nan 0.000 0.489 54 C N 1.961 121.258 119.300 -0.005 0.000 2.634 54 C HA 0.043 4.506 4.460 0.005 0.000 0.268 54 C C 1.179 176.168 174.990 -0.002 0.000 1.322 54 C CA -0.248 58.769 59.018 -0.002 0.000 1.737 54 C CB -1.343 26.398 27.740 0.000 0.000 1.976 54 C HN 0.916 nan 8.230 nan 0.000 0.547 55 N N 0.699 119.395 118.700 -0.007 0.000 2.716 55 N HA -0.202 4.541 4.740 0.005 0.000 0.250 55 N C 0.536 176.041 175.510 -0.008 0.000 1.033 55 N CA 1.357 54.401 53.050 -0.010 0.000 0.727 55 N CB -1.657 36.827 38.487 -0.006 0.000 0.950 55 N HN 1.088 nan 8.380 nan 0.000 0.541 56 G N -2.785 106.009 108.800 -0.010 0.000 2.155 56 G HA2 -0.163 3.800 3.960 0.005 0.000 0.257 56 G HA3 -0.163 3.800 3.960 0.005 0.000 0.257 56 G C -0.095 174.817 174.900 0.020 0.000 0.983 56 G CA 0.671 45.769 45.100 -0.005 0.000 0.676 56 G HN 1.446 nan 8.290 nan 0.000 0.528 57 V N 1.237 121.162 119.914 0.019 0.000 2.841 57 V HA 0.836 4.959 4.120 0.005 0.000 0.310 57 V C -0.023 176.085 176.094 0.024 0.000 1.090 57 V CA -0.419 61.898 62.300 0.029 0.000 0.930 57 V CB 1.951 33.789 31.823 0.024 0.000 1.014 57 V HN 0.908 nan 8.190 nan 0.000 0.425 58 I N 2.494 123.083 120.570 0.031 0.000 3.239 58 I HA 0.842 5.015 4.170 0.005 0.000 0.314 58 I C 0.027 176.158 176.117 0.023 0.000 1.126 58 I CA -0.615 60.700 61.300 0.024 0.000 0.973 58 I CB 2.414 40.429 38.000 0.025 0.000 1.252 58 I HN 0.670 nan 8.210 nan 0.000 0.463 59 T N -1.175 113.390 114.554 0.018 0.000 2.881 59 T HA 0.305 4.658 4.350 0.005 0.000 0.278 59 T C 0.758 175.470 174.700 0.021 0.000 0.982 59 T CA -0.526 61.584 62.100 0.016 0.000 0.989 59 T CB 1.843 70.718 68.868 0.011 0.000 1.058 59 T HN 0.896 nan 8.240 nan 0.000 0.529 60 K N 0.165 120.575 120.400 0.017 0.000 2.063 60 K HA -0.182 4.142 4.320 0.005 0.000 0.208 60 K C 1.429 178.046 176.600 0.028 0.000 1.048 60 K CA 1.896 58.195 56.287 0.020 0.000 0.928 60 K CB -0.337 32.170 32.500 0.012 0.000 0.713 60 K HN 0.612 nan 8.250 nan 0.000 0.442 61 D N 0.715 121.127 120.400 0.021 0.000 2.123 61 D HA -0.152 4.491 4.640 0.005 0.000 0.196 61 D C 1.719 178.037 176.300 0.030 0.000 0.992 61 D CA 1.262 55.276 54.000 0.023 0.000 0.833 61 D CB -0.081 40.727 40.800 0.012 0.000 0.954 61 D HN 0.372 nan 8.370 nan 0.000 0.455 62 E N 0.413 120.627 120.200 0.024 0.000 2.077 62 E HA -0.125 4.228 4.350 0.005 0.000 0.193 62 E C 2.109 178.729 176.600 0.033 0.000 0.989 62 E CA 1.020 57.432 56.400 0.020 0.000 0.800 62 E CB -0.072 29.633 29.700 0.009 0.000 0.746 62 E HN 0.206 nan 8.360 nan 0.000 0.452 63 A N 1.410 124.258 122.820 0.047 0.000 1.908 63 A HA -0.261 4.062 4.320 0.005 0.000 0.218 63 A C 1.917 179.582 177.584 0.135 0.000 1.181 63 A CA 1.632 53.713 52.037 0.073 0.000 0.627 63 A CB -0.441 18.596 19.000 0.060 0.000 0.818 63 A HN 0.177 nan 8.150 nan 0.000 0.445 64 E N -0.675 119.604 120.200 0.132 0.000 2.150 64 E HA -0.171 4.182 4.350 0.005 0.000 0.193 64 E C 2.054 178.777 176.600 0.205 0.000 0.985 64 E CA 1.188 57.715 56.400 0.212 0.000 0.814 64 E CB -0.087 29.695 29.700 0.136 0.000 0.752 64 E HN 0.672 nan 8.360 nan 0.000 0.466 65 K N 1.051 121.521 120.400 0.117 0.000 2.025 65 K HA -0.123 4.200 4.320 0.005 0.000 0.207 65 K C 2.088 178.753 176.600 0.109 0.000 1.049 65 K CA 0.866 57.204 56.287 0.086 0.000 0.933 65 K CB -0.001 32.523 32.500 0.039 0.000 0.714 65 K HN 0.066 nan 8.250 nan 0.000 0.438 66 L N 0.237 121.516 121.223 0.093 0.000 2.083 66 L HA -0.178 4.166 4.340 0.005 0.000 0.209 66 L C 2.445 179.484 176.870 0.281 0.000 1.083 66 L CA 0.914 55.796 54.840 0.070 0.000 0.752 66 L CB -0.532 41.444 42.059 -0.139 0.000 0.899 66 L HN 0.217 nan 8.230 nan 0.000 0.433 67 F N 1.638 121.693 119.950 0.175 0.000 2.102 67 F HA -0.216 4.315 4.527 0.005 0.000 0.298 67 F C 2.446 178.438 175.800 0.319 0.000 1.105 67 F CA 1.467 59.634 58.000 0.278 0.000 1.239 67 F CB -0.576 38.573 39.000 0.248 0.000 0.991 67 F HN 0.116 nan 8.300 nan 0.000 0.474 68 N N 0.575 119.422 118.700 0.244 0.000 2.069 68 N HA -0.215 4.528 4.740 0.005 0.000 0.191 68 N C 1.880 177.473 175.510 0.139 0.000 1.031 68 N CA 1.766 54.934 53.050 0.196 0.000 0.852 68 N CB -0.680 37.876 38.487 0.115 0.000 1.018 68 N HN 0.520 nan 8.380 nan 0.000 0.423 69 Q N 0.319 120.199 119.800 0.134 0.000 2.084 69 Q HA -0.124 4.219 4.340 0.005 0.000 0.202 69 Q C 1.156 177.225 176.000 0.114 0.000 0.978 69 Q CA 1.187 57.052 55.803 0.104 0.000 0.844 69 Q CB -0.057 28.735 28.738 0.090 0.000 0.898 69 Q HN 0.362 nan 8.270 nan 0.000 0.426 70 D N -0.081 120.434 120.400 0.191 0.000 2.117 70 D HA -0.108 4.535 4.640 0.005 0.000 0.198 70 D C 2.011 178.427 176.300 0.193 0.000 0.982 70 D CA 0.832 54.951 54.000 0.198 0.000 0.828 70 D CB -0.140 40.865 40.800 0.342 0.000 0.967 70 D HN 0.037 nan 8.370 nan 0.000 0.464 71 V N 1.415 121.412 119.914 0.139 0.000 2.295 71 V HA -0.220 3.903 4.120 0.005 0.000 0.246 71 V C 1.858 177.921 176.094 -0.052 0.000 1.049 71 V CA 1.742 64.006 62.300 -0.061 0.000 1.024 71 V CB -0.427 31.026 31.823 -0.617 0.000 0.648 71 V HN 0.033 nan 8.190 nan 0.000 0.447 72 D N 0.515 120.907 120.400 -0.014 0.000 2.104 72 D HA -0.140 4.503 4.640 0.005 0.000 0.194 72 D C 2.210 178.505 176.300 -0.008 0.000 0.994 72 D CA 1.720 55.722 54.000 0.003 0.000 0.830 72 D CB -0.442 40.380 40.800 0.036 0.000 0.959 72 D HN 0.421 nan 8.370 nan 0.000 0.452 73 A N 0.740 123.563 122.820 0.005 0.000 1.933 73 A HA -0.050 4.273 4.320 0.005 0.000 0.218 73 A C 2.275 179.837 177.584 -0.037 0.000 1.175 73 A CA 2.207 54.236 52.037 -0.013 0.000 0.628 73 A CB -0.768 18.229 19.000 -0.006 0.000 0.814 73 A HN 0.237 nan 8.150 nan 0.000 0.444 74 A N -0.449 122.357 122.820 -0.022 0.000 1.877 74 A HA -0.026 4.297 4.320 0.005 0.000 0.216 74 A C 2.238 179.769 177.584 -0.089 0.000 1.186 74 A CA 1.897 53.915 52.037 -0.033 0.000 0.620 74 A CB -1.015 18.020 19.000 0.058 0.000 0.822 74 A HN 0.423 nan 8.150 nan 0.000 0.443 75 V N -0.245 119.609 119.914 -0.099 0.000 2.295 75 V HA -0.259 3.864 4.120 0.005 0.000 0.246 75 V C 2.626 178.608 176.094 -0.187 0.000 1.049 75 V CA 2.381 64.571 62.300 -0.183 0.000 1.024 75 V CB -0.854 30.900 31.823 -0.116 0.000 0.648 75 V HN 0.587 nan 8.190 nan 0.000 0.447 76 R N 0.587 121.024 120.500 -0.106 0.000 2.091 76 R HA -0.136 4.207 4.340 0.005 0.000 0.238 76 R C 2.329 178.572 176.300 -0.094 0.000 1.136 76 R CA 1.782 57.833 56.100 -0.083 0.000 0.959 76 R CB -1.050 29.221 30.300 -0.048 0.000 0.856 76 R HN 0.552 nan 8.270 nan 0.000 0.437 77 G N 0.258 109.001 108.800 -0.095 0.000 2.421 77 G HA2 -0.244 3.720 3.960 0.005 0.000 0.216 77 G HA3 -0.244 3.720 3.960 0.005 0.000 0.216 77 G C 1.459 176.291 174.900 -0.113 0.000 1.171 77 G CA 1.023 46.069 45.100 -0.090 0.000 0.775 77 G HN 0.299 nan 8.290 nan 0.000 0.543 78 I N 0.505 120.973 120.570 -0.170 0.000 2.151 78 I HA -0.188 3.985 4.170 0.005 0.000 0.243 78 I C 2.681 178.684 176.117 -0.190 0.000 1.080 78 I CA 0.901 62.071 61.300 -0.217 0.000 1.339 78 I CB -0.187 37.563 38.000 -0.416 0.000 1.039 78 I HN 0.125 nan 8.210 nan 0.000 0.409 79 L N 0.511 121.612 121.223 -0.204 0.000 2.201 79 L HA -0.154 4.189 4.340 0.005 0.000 0.212 79 L C 2.466 179.299 176.870 -0.061 0.000 1.105 79 L CA 1.076 55.844 54.840 -0.120 0.000 0.775 79 L CB -0.541 41.458 42.059 -0.100 0.000 0.913 79 L HN 0.387 nan 8.230 nan 0.000 0.440 80 R N -0.824 119.639 120.500 -0.062 0.000 2.317 80 R HA 0.063 4.406 4.340 0.005 0.000 0.208 80 R C 0.670 176.950 176.300 -0.033 0.000 0.914 80 R CA -0.070 56.007 56.100 -0.039 0.000 1.060 80 R CB -0.263 30.016 30.300 -0.036 0.000 1.015 80 R HN 0.136 nan 8.270 nan 0.000 0.498 81 N N 1.086 119.762 118.700 -0.040 0.000 2.422 81 N HA 0.142 4.886 4.740 0.005 0.000 0.266 81 N C 0.335 175.837 175.510 -0.013 0.000 1.007 81 N CA 0.137 53.169 53.050 -0.029 0.000 0.941 81 N CB 1.841 40.305 38.487 -0.039 0.000 1.115 81 N HN 0.227 nan 8.380 nan 0.000 0.492 82 A N 3.342 126.159 122.820 -0.006 0.000 2.015 82 A HA -0.115 4.208 4.320 0.005 0.000 0.219 82 A C 2.124 179.714 177.584 0.009 0.000 1.163 82 A CA 1.206 53.245 52.037 0.003 0.000 0.646 82 A CB 0.056 19.057 19.000 0.002 0.000 0.806 82 A HN 0.631 nan 8.150 nan 0.000 0.448 83 K N -0.607 119.798 120.400 0.008 0.000 2.137 83 K HA 0.219 4.543 4.320 0.005 0.000 0.202 83 K C 1.938 178.553 176.600 0.024 0.000 1.052 83 K CA 1.044 57.340 56.287 0.015 0.000 0.961 83 K CB -0.686 31.823 32.500 0.015 0.000 0.741 83 K HN 0.628 nan 8.250 nan 0.000 0.452 84 L N 0.591 121.824 121.223 0.017 0.000 2.162 84 L HA 0.085 4.428 4.340 0.005 0.000 0.205 84 L C 2.702 179.614 176.870 0.069 0.000 1.086 84 L CA 1.161 56.020 54.840 0.032 0.000 0.778 84 L CB -0.422 41.633 42.059 -0.007 0.000 0.928 84 L HN 0.216 nan 8.230 nan 0.000 0.446 85 K N 0.795 121.221 120.400 0.043 0.000 2.020 85 K HA -0.176 4.147 4.320 0.005 0.000 0.212 85 K C -0.497 176.176 176.600 0.121 0.000 1.050 85 K CA 1.819 58.151 56.287 0.075 0.000 0.929 85 K CB -0.825 31.696 32.500 0.036 0.000 0.714 85 K HN 0.171 nan 8.250 nan 0.000 0.443 86 P HA -0.122 nan 4.420 nan 0.000 0.218 86 P C 1.488 178.840 177.300 0.087 0.000 1.149 86 P CA 1.124 64.268 63.100 0.073 0.000 0.817 86 P CB -0.015 31.712 31.700 0.045 0.000 0.785 87 V N -0.890 119.084 119.914 0.100 0.000 2.307 87 V HA -0.239 3.884 4.120 0.005 0.000 0.245 87 V C 2.629 178.815 176.094 0.154 0.000 1.045 87 V CA 1.610 63.974 62.300 0.108 0.000 1.024 87 V CB -1.639 30.241 31.823 0.095 0.000 0.651 87 V HN -0.041 nan 8.190 nan 0.000 0.449 88 Y N 1.665 122.000 120.300 0.057 0.000 2.128 88 Y HA -0.280 4.274 4.550 0.006 0.000 0.284 88 Y C 2.346 178.280 175.900 0.056 0.000 1.154 88 Y CA 2.181 60.318 58.100 0.062 0.000 1.149 88 Y CB -0.320 38.164 38.460 0.040 0.000 0.976 88 Y HN 0.300 nan 8.280 nan 0.000 0.505 89 D N -0.926 119.566 120.400 0.154 0.000 2.264 89 D HA -0.140 4.503 4.640 0.005 0.000 0.208 89 D C 2.370 178.675 176.300 0.008 0.000 0.966 89 D CA 1.385 55.422 54.000 0.062 0.000 0.864 89 D CB -0.391 40.472 40.800 0.105 0.000 0.933 89 D HN 0.491 nan 8.370 nan 0.000 0.499 90 S N -0.521 115.198 115.700 0.032 0.000 2.489 90 S HA -0.014 4.459 4.470 0.005 0.000 0.228 90 S C 1.027 175.657 174.600 0.051 0.000 0.995 90 S CA -0.019 58.206 58.200 0.040 0.000 0.934 90 S CB -0.185 63.047 63.200 0.053 0.000 0.771 90 S HN 0.101 nan 8.310 nan 0.000 0.522 91 L N 3.018 124.246 121.223 0.008 0.000 2.421 91 L HA 0.350 4.694 4.340 0.005 0.000 0.263 91 L C 0.573 177.399 176.870 -0.073 0.000 1.122 91 L CA -0.892 53.955 54.840 0.011 0.000 0.804 91 L CB 0.466 42.502 42.059 -0.038 0.000 1.150 91 L HN 0.395 nan 8.230 nan 0.000 0.457 92 D N 1.210 121.572 120.400 -0.062 0.000 2.371 92 D HA 0.071 4.714 4.640 0.005 0.000 0.242 92 D C 0.759 176.961 176.300 -0.163 0.000 1.218 92 D CA -0.135 53.805 54.000 -0.100 0.000 0.945 92 D CB 1.456 42.194 40.800 -0.102 0.000 1.137 92 D HN 0.580 nan 8.370 nan 0.000 0.464 93 A N 1.013 123.755 122.820 -0.130 0.000 1.940 93 A HA -0.115 4.208 4.320 0.005 0.000 0.219 93 A C 2.333 179.824 177.584 -0.154 0.000 1.176 93 A CA 1.455 53.423 52.037 -0.116 0.000 0.631 93 A CB -0.805 18.174 19.000 -0.035 0.000 0.814 93 A HN 0.454 nan 8.150 nan 0.000 0.446 94 V N -0.135 119.635 119.914 -0.240 0.000 2.307 94 V HA -0.233 3.890 4.120 0.005 0.000 0.245 94 V C 2.575 178.353 176.094 -0.525 0.000 1.045 94 V CA 2.118 64.130 62.300 -0.481 0.000 1.024 94 V CB -0.806 30.601 31.823 -0.693 0.000 0.651 94 V HN 0.524 nan 8.190 nan 0.000 0.449 95 R N -0.202 120.046 120.500 -0.421 0.000 2.120 95 R HA -0.102 4.241 4.340 0.005 0.000 0.234 95 R C 2.501 178.626 176.300 -0.291 0.000 1.123 95 R CA 1.143 57.016 56.100 -0.378 0.000 0.975 95 R CB -0.347 29.807 30.300 -0.244 0.000 0.866 95 R HN 0.480 nan 8.270 nan 0.000 0.446 96 R N -0.011 120.338 120.500 -0.252 0.000 2.105 96 R HA -0.151 4.192 4.340 0.005 0.000 0.239 96 R C 2.378 178.636 176.300 -0.070 0.000 1.135 96 R CA 1.610 57.576 56.100 -0.224 0.000 0.967 96 R CB -0.476 29.564 30.300 -0.432 0.000 0.861 96 R HN 0.277 nan 8.270 nan 0.000 0.442 97 C N -0.067 119.148 119.300 -0.141 0.000 2.429 97 C HA -0.084 4.379 4.460 0.005 0.000 0.277 97 C C 2.936 177.813 174.990 -0.188 0.000 1.262 97 C CA 0.729 59.693 59.018 -0.089 0.000 1.733 97 C CB -1.000 26.761 27.740 0.035 0.000 2.010 97 C HN 0.600 nan 8.230 nan 0.000 0.483 98 A N 0.614 123.174 122.820 -0.434 0.000 1.908 98 A HA 0.017 4.341 4.320 0.005 0.000 0.218 98 A C 2.368 179.659 177.584 -0.487 0.000 1.181 98 A CA 2.186 53.816 52.037 -0.679 0.000 0.627 98 A CB -0.894 17.193 19.000 -1.522 0.000 0.818 98 A HN 0.583 nan 8.150 nan 0.000 0.445 99 A N -0.004 122.663 122.820 -0.255 0.000 1.877 99 A HA -0.092 4.231 4.320 0.005 0.000 0.216 99 A C 2.115 179.761 177.584 0.103 0.000 1.186 99 A CA 1.554 53.702 52.037 0.186 0.000 0.620 99 A CB -0.649 18.569 19.000 0.363 0.000 0.822 99 A HN 0.500 nan 8.150 nan 0.000 0.443 100 I N 0.100 120.722 120.570 0.087 0.000 2.208 100 I HA -0.283 3.890 4.170 0.005 0.000 0.245 100 I C 2.525 178.677 176.117 0.058 0.000 1.097 100 I CA 1.445 62.778 61.300 0.055 0.000 1.363 100 I CB -0.480 37.537 38.000 0.029 0.000 1.051 100 I HN 0.431 nan 8.210 nan 0.000 0.413 101 N N 0.916 119.627 118.700 0.018 0.000 2.069 101 N HA -0.233 4.510 4.740 0.005 0.000 0.191 101 N C 1.881 177.467 175.510 0.126 0.000 1.031 101 N CA 1.731 54.816 53.050 0.058 0.000 0.852 101 N CB -0.104 38.409 38.487 0.042 0.000 1.018 101 N HN 0.439 nan 8.380 nan 0.000 0.423 102 Q N -0.008 119.819 119.800 0.046 0.000 2.061 102 Q HA -0.100 4.244 4.340 0.005 0.000 0.204 102 Q C 2.182 178.130 176.000 -0.086 0.000 0.984 102 Q CA 1.452 57.194 55.803 -0.101 0.000 0.846 102 Q CB -0.030 28.550 28.738 -0.264 0.000 0.902 102 Q HN 0.237 nan 8.270 nan 0.000 0.421 103 V N 0.477 120.370 119.914 -0.035 0.000 2.358 103 V HA -0.240 3.883 4.120 0.005 0.000 0.246 103 V C 1.905 178.018 176.094 0.032 0.000 1.047 103 V CA 1.663 63.938 62.300 -0.041 0.000 1.035 103 V CB -0.627 31.170 31.823 -0.043 0.000 0.658 103 V HN 0.314 nan 8.190 nan 0.000 0.452 104 F N 0.552 120.482 119.950 -0.033 0.000 2.126 104 F HA -0.289 4.242 4.527 0.006 0.000 0.299 104 F C 2.608 178.427 175.800 0.032 0.000 1.096 104 F CA 2.460 60.466 58.000 0.009 0.000 1.255 104 F CB -0.046 38.980 39.000 0.043 0.000 0.997 104 F HN 0.132 nan 8.300 nan 0.000 0.479 105 Q N -0.514 119.469 119.800 0.306 0.000 2.096 105 Q HA -0.119 4.224 4.340 0.005 0.000 0.197 105 Q C 2.001 178.064 176.000 0.106 0.000 0.964 105 Q CA 1.403 57.354 55.803 0.247 0.000 0.838 105 Q CB 0.044 28.972 28.738 0.318 0.000 0.906 105 Q HN 0.474 nan 8.270 nan 0.000 0.444 106 M N -0.913 118.698 119.600 0.017 0.000 2.421 106 M HA 0.225 4.708 4.480 0.005 0.000 0.258 106 M C 0.309 176.575 176.300 -0.057 0.000 1.122 106 M CA 0.570 55.853 55.300 -0.028 0.000 1.078 106 M CB 1.511 34.020 32.600 -0.152 0.000 1.380 106 M HN 0.300 nan 8.290 nan 0.000 0.499 107 G N 1.407 110.159 108.800 -0.080 0.000 2.705 107 G HA2 -0.204 3.760 3.960 0.005 0.000 0.686 107 G HA3 -0.204 3.760 3.960 0.005 0.000 0.686 107 G C 0.006 174.846 174.900 -0.100 0.000 1.285 107 G CA -0.053 44.993 45.100 -0.089 0.000 0.800 107 G HN 0.474 nan 8.290 nan 0.000 0.611 108 E N -0.255 119.891 120.200 -0.089 0.000 2.072 108 E HA -0.179 4.174 4.350 0.005 0.000 0.191 108 E C 2.681 179.240 176.600 -0.068 0.000 0.985 108 E CA 2.365 58.713 56.400 -0.086 0.000 0.801 108 E CB -0.224 29.431 29.700 -0.075 0.000 0.750 108 E HN 0.916 nan 8.360 nan 0.000 0.452 109 T N -1.981 112.544 114.554 -0.048 0.000 2.746 109 T HA -0.077 4.277 4.350 0.005 0.000 0.267 109 T C 1.976 176.675 174.700 -0.001 0.000 1.039 109 T CA 1.281 63.367 62.100 -0.022 0.000 1.142 109 T CB -0.864 67.995 68.868 -0.015 0.000 0.866 109 T HN 0.239 nan 8.240 nan 0.000 0.444 110 G N 1.033 109.828 108.800 -0.007 0.000 2.414 110 G HA2 -0.083 3.880 3.960 0.005 0.000 0.215 110 G HA3 -0.083 3.880 3.960 0.005 0.000 0.215 110 G C 1.690 176.599 174.900 0.016 0.000 1.188 110 G CA 0.834 45.962 45.100 0.047 0.000 0.783 110 G HN 0.471 nan 8.290 nan 0.000 0.537 111 V N 1.812 121.599 119.914 -0.212 0.000 2.332 111 V HA -0.156 3.967 4.120 0.005 0.000 0.248 111 V C 3.320 179.322 176.094 -0.153 0.000 1.055 111 V CA 1.930 63.954 62.300 -0.459 0.000 1.038 111 V CB -0.899 30.667 31.823 -0.427 0.000 0.651 111 V HN 0.459 nan 8.190 nan 0.000 0.450 112 A N 0.418 123.206 122.820 -0.054 0.000 2.131 112 A HA -0.068 4.255 4.320 0.005 0.000 0.220 112 A C 2.229 179.855 177.584 0.070 0.000 1.158 112 A CA 1.683 53.723 52.037 0.006 0.000 0.665 112 A CB -0.800 18.197 19.000 -0.004 0.000 0.795 112 A HN 0.574 nan 8.150 nan 0.000 0.460 113 G N -2.215 106.666 108.800 0.135 0.000 2.880 113 G HA2 0.141 4.104 3.960 0.005 0.000 0.209 113 G HA3 0.141 4.104 3.960 0.005 0.000 0.209 113 G C 0.569 175.608 174.900 0.231 0.000 1.157 113 G CA -0.260 44.938 45.100 0.163 0.000 0.779 113 G HN 0.469 nan 8.290 nan 0.000 0.539 114 F N 2.460 122.392 119.950 -0.030 0.000 2.665 114 F HA 0.071 4.600 4.527 0.005 0.000 0.360 114 F C 2.059 177.836 175.800 -0.038 0.000 1.168 114 F CA -0.480 57.498 58.000 -0.037 0.000 1.366 114 F CB -0.158 38.804 39.000 -0.063 0.000 1.592 114 F HN 0.002 nan 8.300 nan 0.000 0.610 115 T N -0.640 113.965 114.554 0.085 0.000 2.665 115 T HA -0.254 4.099 4.350 0.005 0.000 0.268 115 T C 1.920 176.629 174.700 0.015 0.000 1.035 115 T CA 1.582 63.706 62.100 0.040 0.000 1.151 115 T CB -0.108 68.770 68.868 0.015 0.000 0.862 115 T HN 0.421 nan 8.240 nan 0.000 0.438 116 N N 0.921 119.614 118.700 -0.011 0.000 2.216 116 N HA 0.006 4.749 4.740 0.005 0.000 0.183 116 N C 2.212 177.710 175.510 -0.021 0.000 1.017 116 N CA 0.911 53.945 53.050 -0.026 0.000 0.861 116 N CB -0.434 38.026 38.487 -0.045 0.000 0.986 116 N HN 0.293 nan 8.380 nan 0.000 0.428 117 S N 1.612 117.311 115.700 -0.002 0.000 2.368 117 S HA 0.015 4.488 4.470 0.005 0.000 0.225 117 S C 2.201 176.787 174.600 -0.024 0.000 1.030 117 S CA 0.638 58.837 58.200 -0.001 0.000 0.999 117 S CB -0.302 62.942 63.200 0.073 0.000 0.844 117 S HN 0.221 nan 8.310 nan 0.000 0.459 118 L N 1.066 122.295 121.223 0.011 0.000 2.042 118 L HA -0.139 4.205 4.340 0.005 0.000 0.210 118 L C 2.769 179.631 176.870 -0.014 0.000 1.076 118 L CA 1.420 56.260 54.840 0.001 0.000 0.749 118 L CB -0.445 41.632 42.059 0.030 0.000 0.893 118 L HN 0.261 nan 8.230 nan 0.000 0.432 119 R N 0.201 120.690 120.500 -0.018 0.000 2.073 119 R HA -0.178 4.165 4.340 0.005 0.000 0.234 119 R C 2.341 178.603 176.300 -0.064 0.000 1.134 119 R CA 1.633 57.712 56.100 -0.035 0.000 0.952 119 R CB -0.168 30.113 30.300 -0.032 0.000 0.850 119 R HN 0.279 nan 8.270 nan 0.000 0.433 120 M N 0.406 119.964 119.600 -0.069 0.000 2.159 120 M HA -0.164 4.319 4.480 0.005 0.000 0.263 120 M C 2.227 178.438 176.300 -0.149 0.000 1.063 120 M CA 1.466 56.705 55.300 -0.103 0.000 1.110 120 M CB -0.152 32.405 32.600 -0.072 0.000 1.374 120 M HN 0.205 nan 8.290 nan 0.000 0.411 121 L N -0.383 120.791 121.223 -0.082 0.000 2.027 121 L HA -0.236 4.108 4.340 0.005 0.000 0.206 121 L C 2.645 179.471 176.870 -0.073 0.000 1.074 121 L CA 1.469 56.303 54.840 -0.009 0.000 0.745 121 L CB -0.652 41.432 42.059 0.041 0.000 0.898 121 L HN 0.386 nan 8.230 nan 0.000 0.433 122 Q N -0.119 119.649 119.800 -0.054 0.000 2.170 122 Q HA -0.243 4.100 4.340 0.005 0.000 0.203 122 Q C 2.098 178.020 176.000 -0.131 0.000 0.976 122 Q CA 1.408 57.180 55.803 -0.051 0.000 0.858 122 Q CB 0.094 28.820 28.738 -0.020 0.000 0.907 122 Q HN 0.527 nan 8.270 nan 0.000 0.433 123 Q N -0.040 119.651 119.800 -0.183 0.000 2.436 123 Q HA -0.041 4.302 4.340 0.005 0.000 0.209 123 Q C -0.277 175.483 176.000 -0.401 0.000 0.965 123 Q CA 0.503 56.171 55.803 -0.225 0.000 0.910 123 Q CB 0.308 28.937 28.738 -0.182 0.000 0.980 123 Q HN 0.215 nan 8.270 nan 0.000 0.491 124 K N 0.215 120.201 120.400 -0.690 0.000 3.129 124 K HA -0.195 4.129 4.320 0.005 0.000 0.273 124 K C -0.749 175.055 176.600 -1.326 0.000 1.123 124 K CA 0.462 55.852 56.287 -1.495 0.000 0.800 124 K CB -1.292 30.660 32.500 -0.913 0.000 1.238 124 K HN 0.256 nan 8.250 nan 0.000 0.492 125 R N 0.318 120.361 120.500 -0.761 0.000 3.235 125 R HA 0.083 4.426 4.340 0.005 0.000 0.232 125 R C 0.664 176.834 176.300 -0.217 0.000 1.475 125 R CA -0.230 55.628 56.100 -0.404 0.000 1.405 125 R CB -0.172 29.995 30.300 -0.221 0.000 1.266 125 R HN 0.299 nan 8.270 nan 0.000 0.650 126 W N 0.581 121.883 121.300 0.003 0.000 2.381 126 W HA -0.125 4.538 4.660 0.005 0.000 0.301 126 W C 1.243 177.773 176.519 0.019 0.000 1.205 126 W CA 0.238 57.593 57.345 0.016 0.000 1.285 126 W CB 0.106 29.583 29.460 0.029 0.000 1.133 126 W HN 0.385 nan 8.180 nan 0.000 0.521 127 D N 0.264 120.799 120.400 0.225 0.000 2.144 127 D HA -0.141 4.502 4.640 0.005 0.000 0.200 127 D C 1.760 178.111 176.300 0.084 0.000 0.978 127 D CA 1.345 55.427 54.000 0.137 0.000 0.833 127 D CB -0.427 40.430 40.800 0.095 0.000 0.961 127 D HN 0.234 nan 8.370 nan 0.000 0.470 128 E N 0.446 120.675 120.200 0.048 0.000 2.077 128 E HA -0.137 4.216 4.350 0.005 0.000 0.193 128 E C 2.084 178.697 176.600 0.021 0.000 0.989 128 E CA 1.069 57.477 56.400 0.014 0.000 0.800 128 E CB -0.072 29.616 29.700 -0.020 0.000 0.746 128 E HN 0.211 nan 8.360 nan 0.000 0.452 129 A N 1.423 124.268 122.820 0.041 0.000 1.902 129 A HA -0.147 4.177 4.320 0.005 0.000 0.217 129 A C 2.394 180.015 177.584 0.062 0.000 1.181 129 A CA 1.751 53.810 52.037 0.037 0.000 0.623 129 A CB -0.728 18.311 19.000 0.066 0.000 0.818 129 A HN 0.303 nan 8.150 nan 0.000 0.443 130 A N -0.586 122.303 122.820 0.115 0.000 1.902 130 A HA -0.025 4.298 4.320 0.005 0.000 0.217 130 A C 2.240 179.867 177.584 0.072 0.000 1.181 130 A CA 1.844 53.959 52.037 0.130 0.000 0.623 130 A CB -0.987 18.102 19.000 0.149 0.000 0.818 130 A HN 0.403 nan 8.150 nan 0.000 0.443 131 V N 1.010 120.945 119.914 0.036 0.000 2.343 131 V HA -0.279 3.844 4.120 0.005 0.000 0.247 131 V C 2.471 178.551 176.094 -0.023 0.000 1.051 131 V CA 2.178 64.471 62.300 -0.011 0.000 1.036 131 V CB -0.921 30.895 31.823 -0.012 0.000 0.654 131 V HN 0.713 nan 8.190 nan 0.000 0.451 132 N N -0.007 118.692 118.700 -0.002 0.000 2.166 132 N HA -0.120 4.623 4.740 0.005 0.000 0.186 132 N C 1.857 177.383 175.510 0.028 0.000 1.019 132 N CA 1.264 54.308 53.050 -0.010 0.000 0.856 132 N CB -0.047 38.430 38.487 -0.017 0.000 0.993 132 N HN 0.416 nan 8.380 nan 0.000 0.426 133 L N 0.644 121.924 121.223 0.095 0.000 2.191 133 L HA -0.098 4.245 4.340 0.005 0.000 0.212 133 L C 2.347 179.405 176.870 0.313 0.000 1.103 133 L CA 1.025 56.019 54.840 0.256 0.000 0.769 133 L CB -0.241 42.014 42.059 0.327 0.000 0.908 133 L HN 0.154 nan 8.230 nan 0.000 0.438 134 A N -0.728 122.122 122.820 0.050 0.000 2.169 134 A HA -0.045 4.278 4.320 0.005 0.000 0.212 134 A C 1.264 178.718 177.584 -0.217 0.000 1.153 134 A CA 0.398 52.253 52.037 -0.303 0.000 0.756 134 A CB -0.175 18.372 19.000 -0.756 0.000 0.813 134 A HN 0.220 nan 8.150 nan 0.000 0.471 135 K N 1.959 122.318 120.400 -0.068 0.000 2.480 135 K HA 0.227 4.550 4.320 0.005 0.000 0.241 135 K C -0.614 175.997 176.600 0.019 0.000 1.261 135 K CA 0.234 56.497 56.287 -0.040 0.000 1.193 135 K CB -0.226 32.240 32.500 -0.057 0.000 1.598 135 K HN 0.499 nan 8.250 nan 0.000 0.278 136 S N -1.213 114.558 115.700 0.119 0.000 2.547 136 S HA 0.262 4.735 4.470 0.005 0.000 0.270 136 S C 0.523 175.277 174.600 0.256 0.000 1.150 136 S CA -1.177 57.142 58.200 0.198 0.000 0.850 136 S CB 1.943 65.379 63.200 0.394 0.000 1.118 136 S HN 0.476 nan 8.310 nan 0.000 0.461 137 R N 0.123 120.760 120.500 0.229 0.000 2.103 137 R HA -0.162 4.182 4.340 0.005 0.000 0.242 137 R C 1.863 178.341 176.300 0.296 0.000 1.142 137 R CA 2.374 58.606 56.100 0.220 0.000 0.960 137 R CB -0.521 29.894 30.300 0.192 0.000 0.858 137 R HN 0.808 nan 8.270 nan 0.000 0.439 138 W N 0.568 121.990 121.300 0.203 0.000 2.317 138 W HA -0.326 4.337 4.660 0.005 0.000 0.318 138 W C 1.966 178.602 176.519 0.195 0.000 1.227 138 W CA 2.085 59.554 57.345 0.207 0.000 1.269 138 W CB -1.007 28.621 29.460 0.280 0.000 1.155 138 W HN 0.235 nan 8.180 nan 0.000 0.484 139 Y N 1.537 121.819 120.300 -0.031 0.000 2.181 139 Y HA -0.258 4.296 4.550 0.005 0.000 0.288 139 Y C 2.197 177.989 175.900 -0.180 0.000 1.146 139 Y CA 2.730 60.641 58.100 -0.314 0.000 1.164 139 Y CB -0.957 37.441 38.460 -0.103 0.000 0.982 139 Y HN 0.021 nan 8.280 nan 0.000 0.515 140 N N -0.507 118.253 118.700 0.100 0.000 2.166 140 N HA -0.179 4.564 4.740 0.005 0.000 0.186 140 N C 1.624 177.086 175.510 -0.080 0.000 1.019 140 N CA 1.493 54.557 53.050 0.023 0.000 0.856 140 N CB -0.075 38.474 38.487 0.104 0.000 0.993 140 N HN 0.391 nan 8.380 nan 0.000 0.426 141 Q N -0.633 119.134 119.800 -0.055 0.000 2.250 141 Q HA 0.062 4.405 4.340 0.005 0.000 0.200 141 Q C 0.465 176.396 176.000 -0.115 0.000 0.941 141 Q CA 0.998 56.770 55.803 -0.052 0.000 0.872 141 Q CB 0.110 28.860 28.738 0.019 0.000 0.965 141 Q HN 0.433 nan 8.270 nan 0.000 0.480 142 T N -1.717 112.709 114.554 -0.214 0.000 3.466 142 T HA 0.287 4.641 4.350 0.005 0.000 0.297 142 T C -2.262 172.165 174.700 -0.455 0.000 1.640 142 T CA -1.535 60.409 62.100 -0.259 0.000 1.631 142 T CB 1.288 70.061 68.868 -0.159 0.000 0.928 142 T HN -0.096 nan 8.240 nan 0.000 0.688 143 P HA -0.048 nan 4.420 nan 0.000 0.217 143 P C 1.138 178.138 177.300 -0.500 0.000 1.151 143 P CA 0.896 63.545 63.100 -0.752 0.000 0.828 143 P CB 0.250 31.533 31.700 -0.695 0.000 0.788 144 N N 0.168 118.685 118.700 -0.305 0.000 2.084 144 N HA -0.148 4.595 4.740 0.005 0.000 0.190 144 N C 2.023 177.423 175.510 -0.183 0.000 1.030 144 N CA 1.051 53.979 53.050 -0.203 0.000 0.849 144 N CB -0.871 37.531 38.487 -0.141 0.000 1.012 144 N HN 0.173 nan 8.380 nan 0.000 0.423 145 R N 0.711 121.108 120.500 -0.171 0.000 2.066 145 R HA 0.017 4.360 4.340 0.005 0.000 0.232 145 R C 1.952 178.191 176.300 -0.103 0.000 1.131 145 R CA 1.341 57.392 56.100 -0.082 0.000 0.955 145 R CB -0.241 30.058 30.300 -0.001 0.000 0.851 145 R HN 0.180 nan 8.270 nan 0.000 0.432 146 A N 1.341 123.927 122.820 -0.390 0.000 1.933 146 A HA -0.179 4.144 4.320 0.005 0.000 0.218 146 A C 2.003 179.510 177.584 -0.128 0.000 1.175 146 A CA 1.612 53.264 52.037 -0.642 0.000 0.628 146 A CB -0.339 17.852 19.000 -1.347 0.000 0.814 146 A HN 0.357 nan 8.150 nan 0.000 0.444 147 K N -0.649 119.686 120.400 -0.109 0.000 2.057 147 K HA -0.136 4.188 4.320 0.005 0.000 0.207 147 K C 2.339 178.968 176.600 0.049 0.000 1.049 147 K CA 1.504 57.816 56.287 0.043 0.000 0.931 147 K CB -0.189 32.308 32.500 -0.006 0.000 0.714 147 K HN 0.414 nan 8.250 nan 0.000 0.440 148 R N 0.357 120.844 120.500 -0.021 0.000 2.073 148 R HA -0.096 4.247 4.340 0.005 0.000 0.234 148 R C 2.330 178.726 176.300 0.160 0.000 1.134 148 R CA 1.306 57.366 56.100 -0.066 0.000 0.952 148 R CB -0.452 29.637 30.300 -0.351 0.000 0.850 148 R HN 0.017 nan 8.270 nan 0.000 0.433 149 V N 1.445 121.526 119.914 0.278 0.000 2.358 149 V HA -0.225 3.898 4.120 0.005 0.000 0.246 149 V C 2.279 178.587 176.094 0.356 0.000 1.047 149 V CA 1.659 64.173 62.300 0.358 0.000 1.035 149 V CB -0.380 31.781 31.823 0.562 0.000 0.658 149 V HN 0.272 nan 8.190 nan 0.000 0.452 150 I N -0.052 120.789 120.570 0.451 0.000 2.226 150 I HA -0.242 3.931 4.170 0.005 0.000 0.245 150 I C 2.552 178.836 176.117 0.278 0.000 1.100 150 I CA 1.832 63.404 61.300 0.453 0.000 1.374 150 I CB -0.661 37.571 38.000 0.386 0.000 1.057 150 I HN 0.297 nan 8.210 nan 0.000 0.413 151 T N 0.143 114.802 114.554 0.175 0.000 2.759 151 T HA -0.170 4.183 4.350 0.005 0.000 0.269 151 T C 1.876 176.598 174.700 0.036 0.000 1.042 151 T CA 2.032 64.188 62.100 0.094 0.000 1.140 151 T CB -0.318 68.585 68.868 0.059 0.000 0.864 151 T HN 0.409 nan 8.240 nan 0.000 0.455 152 T N 1.377 115.945 114.554 0.024 0.000 2.737 152 T HA 0.008 4.361 4.350 0.005 0.000 0.265 152 T C 1.620 176.183 174.700 -0.228 0.000 1.038 152 T CA 0.994 62.998 62.100 -0.160 0.000 1.144 152 T CB -0.590 68.157 68.868 -0.201 0.000 0.866 152 T HN 0.376 nan 8.240 nan 0.000 0.434 153 F N 1.080 120.975 119.950 -0.092 0.000 2.126 153 F HA -0.072 4.458 4.527 0.005 0.000 0.299 153 F C 2.831 178.499 175.800 -0.220 0.000 1.096 153 F CA 0.971 58.895 58.000 -0.126 0.000 1.255 153 F CB -0.089 38.940 39.000 0.049 0.000 0.997 153 F HN -0.029 nan 8.300 nan 0.000 0.479 154 R N 0.002 120.560 120.500 0.097 0.000 2.075 154 R HA -0.134 4.209 4.340 0.005 0.000 0.232 154 R C 2.109 178.300 176.300 -0.183 0.000 1.126 154 R CA 1.939 58.067 56.100 0.046 0.000 0.963 154 R CB -0.289 30.076 30.300 0.108 0.000 0.858 154 R HN 0.358 nan 8.270 nan 0.000 0.435 155 T N -4.815 109.611 114.554 -0.214 0.000 2.990 155 T HA 0.197 4.550 4.350 0.005 0.000 0.249 155 T C 1.251 175.744 174.700 -0.345 0.000 1.039 155 T CA 0.481 62.442 62.100 -0.232 0.000 1.036 155 T CB 0.731 69.527 68.868 -0.121 0.000 0.994 155 T HN 0.342 nan 8.240 nan 0.000 0.489 156 G N 2.024 110.563 108.800 -0.434 0.000 2.179 156 G HA2 -0.220 3.743 3.960 0.005 0.000 0.257 156 G HA3 -0.220 3.743 3.960 0.005 0.000 0.257 156 G C 0.225 174.886 174.900 -0.399 0.000 1.010 156 G CA 0.853 45.678 45.100 -0.459 0.000 0.736 156 G HN 1.263 nan 8.290 nan 0.000 0.513 157 T N -4.565 109.777 114.554 -0.354 0.000 2.926 157 T HA 0.588 4.942 4.350 0.005 0.000 0.289 157 T C 0.375 174.886 174.700 -0.314 0.000 1.054 157 T CA -0.626 61.309 62.100 -0.275 0.000 1.015 157 T CB 1.422 70.237 68.868 -0.088 0.000 1.167 157 T HN 0.299 nan 8.240 nan 0.000 0.526 158 W N 0.346 121.653 121.300 0.011 0.000 3.305 158 W HA 0.260 4.923 4.660 0.005 0.000 0.392 158 W C 0.750 177.332 176.519 0.105 0.000 1.121 158 W CA -0.613 56.775 57.345 0.071 0.000 1.909 158 W CB 0.101 29.585 29.460 0.039 0.000 1.065 158 W HN 0.744 nan 8.180 nan 0.000 0.714 159 D N 0.747 121.277 120.400 0.217 0.000 2.182 159 D HA -0.196 4.447 4.640 0.005 0.000 0.201 159 D C 2.201 178.574 176.300 0.121 0.000 0.986 159 D CA 1.542 55.626 54.000 0.141 0.000 0.847 159 D CB -0.357 40.483 40.800 0.068 0.000 0.942 159 D HN 0.192 nan 8.370 nan 0.000 0.467 160 A N -0.925 121.971 122.820 0.126 0.000 2.167 160 A HA -0.074 4.249 4.320 0.005 0.000 0.214 160 A C 1.097 178.561 177.584 -0.201 0.000 1.151 160 A CA 0.612 52.621 52.037 -0.046 0.000 0.735 160 A CB -0.358 18.574 19.000 -0.114 0.000 0.802 160 A HN 0.267 nan 8.150 nan 0.000 0.467 161 Y N -0.522 119.864 120.300 0.143 0.000 2.445 161 Y HA 0.162 4.715 4.550 0.005 0.000 0.247 161 Y C 0.958 176.887 175.900 0.049 0.000 1.129 161 Y CA -0.015 58.148 58.100 0.105 0.000 1.251 161 Y CB 0.415 38.964 38.460 0.147 0.000 1.176 161 Y HN 0.317 nan 8.280 nan 0.000 0.522 162 K N 0.000 120.503 120.400 0.171 0.000 2.780 162 K HA 0.000 4.323 4.320 0.005 0.000 0.191 162 K CA 0.000 56.342 56.287 0.092 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