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 1z9u_1_A DATA FIRST_RESID 3 DATA SEQUENCE EIIPVSTTLE LRAADESHVP ALHQLVLKNK AWLQQSLDXX QYXTSQEETR DATA SEQUENCE KHVQGNILLH QRGYAKMYLI FCQNEMAGVL SFNAIEPINK AAYIGYWLDE DATA SEQUENCE SFQGQGIMSQ SLQALMTHYA RRGDIRRFVI KCRVDNQASN AVARRNHFTL DATA SEQUENCE EGCMKQAEYL NGDYHDVNMY ARIID 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 3 E HA 0.000 nan 4.350 nan 0.000 0.291 3 E C 0.000 176.656 176.600 0.094 0.000 1.382 3 E CA 0.000 56.446 56.400 0.077 0.000 0.976 3 E CB 0.000 29.781 29.700 0.135 0.000 0.812 4 I N 5.039 125.643 120.570 0.057 0.000 2.441 4 I HA 0.492 4.663 4.170 0.001 0.000 0.295 4 I C 0.222 176.333 176.117 -0.010 0.000 0.994 4 I CA -0.900 60.419 61.300 0.031 0.000 1.144 4 I CB 1.363 39.359 38.000 -0.005 0.000 1.314 4 I HN 0.526 nan 8.210 nan 0.000 0.445 5 I N 7.254 127.785 120.570 -0.066 0.000 2.382 5 I HA 0.276 4.447 4.170 0.001 0.000 0.285 5 I C -2.175 173.882 176.117 -0.099 0.000 1.007 5 I CA -1.820 59.384 61.300 -0.159 0.000 1.142 5 I CB 2.021 39.785 38.000 -0.392 0.000 1.289 5 I HN 0.268 nan 8.210 nan 0.000 0.453 6 P HA 0.068 nan 4.420 nan 0.000 0.268 6 P C 0.219 177.494 177.300 -0.043 0.000 1.205 6 P CA 0.018 63.097 63.100 -0.036 0.000 0.771 6 P CB 2.073 33.764 31.700 -0.016 0.000 0.858 7 V N 1.043 120.934 119.914 -0.038 0.000 2.948 7 V HA 0.094 4.215 4.120 0.001 0.000 0.234 7 V C 1.197 177.276 176.094 -0.026 0.000 1.205 7 V CA 1.571 63.846 62.300 -0.040 0.000 1.234 7 V CB 0.193 31.984 31.823 -0.054 0.000 1.020 7 V HN 0.844 nan 8.190 nan 0.000 0.491 8 S N -0.927 114.761 115.700 -0.020 0.000 2.843 8 S HA 0.185 4.656 4.470 0.001 0.000 0.301 8 S C 0.832 175.428 174.600 -0.007 0.000 1.206 8 S CA 0.465 58.658 58.200 -0.012 0.000 0.875 8 S CB 1.067 64.260 63.200 -0.012 0.000 1.248 8 S HN 0.379 nan 8.310 nan 0.000 0.555 9 T N -1.270 113.282 114.554 -0.002 0.000 3.035 9 T HA 0.058 4.409 4.350 0.001 0.000 0.268 9 T C 1.478 176.182 174.700 0.007 0.000 1.109 9 T CA 1.647 63.748 62.100 0.002 0.000 1.119 9 T CB -1.069 67.801 68.868 0.003 0.000 0.900 9 T HN 0.965 nan 8.240 nan 0.000 0.503 10 T N -1.667 112.892 114.554 0.008 0.000 2.971 10 T HA 0.466 4.817 4.350 0.001 0.000 0.252 10 T C 0.121 174.830 174.700 0.014 0.000 1.022 10 T CA -0.516 61.594 62.100 0.017 0.000 0.980 10 T CB 0.093 68.975 68.868 0.023 0.000 1.044 10 T HN 0.146 nan 8.240 nan 0.000 0.501 11 L N 2.461 123.684 121.223 -0.001 0.000 2.346 11 L HA 0.717 5.058 4.340 0.001 0.000 0.274 11 L C -0.439 176.424 176.870 -0.012 0.000 1.007 11 L CA -0.959 53.872 54.840 -0.015 0.000 0.818 11 L CB 1.884 43.922 42.059 -0.035 0.000 1.284 11 L HN 0.526 nan 8.230 nan 0.000 0.424 12 E N 2.956 123.154 120.200 -0.002 0.000 2.423 12 E HA 0.551 4.901 4.350 0.001 0.000 0.280 12 E C -1.883 174.722 176.600 0.008 0.000 1.030 12 E CA -0.853 55.543 56.400 -0.007 0.000 0.812 12 E CB 1.580 31.278 29.700 -0.004 0.000 1.313 12 E HN 0.380 nan 8.360 nan 0.000 0.456 13 L N 1.716 122.927 121.223 -0.020 0.000 2.313 13 L HA 0.594 4.935 4.340 0.001 0.000 0.283 13 L C -0.104 176.837 176.870 0.118 0.000 1.013 13 L CA -0.687 54.159 54.840 0.011 0.000 0.816 13 L CB 1.468 43.427 42.059 -0.166 0.000 1.236 13 L HN 0.440 nan 8.230 nan 0.000 0.419 14 R N 2.398 123.016 120.500 0.198 0.000 2.494 14 R HA 0.647 4.988 4.340 0.001 0.000 0.305 14 R C -0.452 175.949 176.300 0.170 0.000 0.959 14 R CA -0.827 55.363 56.100 0.151 0.000 0.864 14 R CB 2.071 32.355 30.300 -0.027 0.000 1.159 14 R HN 0.695 nan 8.270 nan 0.000 0.446 15 A N 2.248 125.111 122.820 0.071 0.000 2.520 15 A HA 0.384 4.705 4.320 0.001 0.000 0.245 15 A C 0.420 177.927 177.584 -0.129 0.000 1.072 15 A CA -0.183 51.691 52.037 -0.271 0.000 0.761 15 A CB 0.201 18.958 19.000 -0.406 0.000 1.004 15 A HN 0.838 nan 8.150 nan 0.000 0.499 16 A N 3.478 126.197 122.820 -0.168 0.000 2.546 16 A HA 0.406 4.727 4.320 0.001 0.000 0.243 16 A C -0.013 177.614 177.584 0.071 0.000 1.063 16 A CA 0.137 52.189 52.037 0.026 0.000 0.757 16 A CB -0.137 18.853 19.000 -0.017 0.000 0.991 16 A HN 0.815 nan 8.150 nan 0.000 0.503 17 D N 1.121 121.702 120.400 0.301 0.000 2.340 17 D HA 0.531 5.172 4.640 0.001 0.000 0.243 17 D C 1.582 177.890 176.300 0.013 0.000 0.988 17 D CA 0.431 54.441 54.000 0.018 0.000 0.959 17 D CB 1.085 41.728 40.800 -0.262 0.000 1.226 17 D HN 0.617 nan 8.370 nan 0.000 0.509 18 E N -0.040 120.138 120.200 -0.038 0.000 2.097 18 E HA -0.218 4.133 4.350 0.001 0.000 0.196 18 E C 1.703 178.288 176.600 -0.024 0.000 1.000 18 E CA 2.141 58.529 56.400 -0.021 0.000 0.804 18 E CB -0.861 28.820 29.700 -0.033 0.000 0.740 18 E HN 0.420 nan 8.360 nan 0.000 0.454 19 S N -0.730 114.909 115.700 -0.101 0.000 2.481 19 S HA -0.112 4.358 4.470 0.001 0.000 0.231 19 S C 1.822 176.388 174.600 -0.058 0.000 0.996 19 S CA 1.184 59.319 58.200 -0.108 0.000 0.942 19 S CB -0.551 62.542 63.200 -0.179 0.000 0.768 19 S HN 0.792 nan 8.310 nan 0.000 0.520 20 H N 0.230 119.330 119.070 0.051 0.000 2.495 20 H HA 0.149 4.706 4.556 0.002 0.000 0.287 20 H C 1.974 177.359 175.328 0.096 0.000 1.033 20 H CA 0.841 56.946 56.048 0.095 0.000 1.307 20 H CB 0.025 29.853 29.762 0.110 0.000 1.401 20 H HN 0.245 nan 8.280 nan 0.000 0.555 21 V N 1.339 121.363 119.914 0.184 0.000 2.282 21 V HA -0.221 3.899 4.120 0.001 0.000 0.249 21 V C -0.537 175.651 176.094 0.155 0.000 1.057 21 V CA 1.971 64.363 62.300 0.153 0.000 1.032 21 V CB -1.157 30.724 31.823 0.097 0.000 0.645 21 V HN 0.392 nan 8.190 nan 0.000 0.447 22 P HA -0.206 nan 4.420 nan 0.000 0.216 22 P C 1.627 179.018 177.300 0.151 0.000 1.157 22 P CA 2.318 65.493 63.100 0.124 0.000 0.880 22 P CB -0.169 31.584 31.700 0.089 0.000 0.791 23 A N -1.189 121.722 122.820 0.151 0.000 1.970 23 A HA -0.078 4.242 4.320 0.001 0.000 0.216 23 A C 2.210 179.870 177.584 0.127 0.000 1.170 23 A CA 0.861 52.978 52.037 0.134 0.000 0.645 23 A CB -1.477 17.608 19.000 0.142 0.000 0.816 23 A HN 0.129 nan 8.150 nan 0.000 0.447 24 L N -1.300 120.017 121.223 0.156 0.000 2.027 24 L HA -0.175 4.166 4.340 0.001 0.000 0.206 24 L C 2.591 179.588 176.870 0.212 0.000 1.074 24 L CA 2.223 57.157 54.840 0.158 0.000 0.745 24 L CB -0.458 41.704 42.059 0.172 0.000 0.898 24 L HN 0.652 nan 8.230 nan 0.000 0.433 25 H N -0.416 118.727 119.070 0.121 0.000 2.387 25 H HA -0.192 4.365 4.556 0.001 0.000 0.299 25 H C 2.296 177.680 175.328 0.092 0.000 1.099 25 H CA 1.677 57.786 56.048 0.103 0.000 1.315 25 H CB 0.200 30.010 29.762 0.080 0.000 1.380 25 H HN 0.301 nan 8.280 nan 0.000 0.513 26 Q N -0.255 119.582 119.800 0.061 0.000 2.124 26 Q HA -0.107 4.234 4.340 0.001 0.000 0.202 26 Q C 2.495 178.506 176.000 0.018 0.000 0.977 26 Q CA 0.940 56.747 55.803 0.008 0.000 0.850 26 Q CB -0.477 28.299 28.738 0.063 0.000 0.901 26 Q HN 0.417 nan 8.270 nan 0.000 0.429 27 L N -0.143 121.132 121.223 0.086 0.000 2.046 27 L HA -0.145 4.196 4.340 0.001 0.000 0.208 27 L C 2.349 179.317 176.870 0.163 0.000 1.077 27 L CA 1.069 56.006 54.840 0.163 0.000 0.747 27 L CB -0.565 41.622 42.059 0.214 0.000 0.896 27 L HN -0.030 nan 8.230 nan 0.000 0.432 28 V N -0.990 118.989 119.914 0.110 0.000 2.343 28 V HA -0.300 3.821 4.120 0.001 0.000 0.247 28 V C 2.406 178.397 176.094 -0.172 0.000 1.051 28 V CA 1.416 63.659 62.300 -0.095 0.000 1.036 28 V CB -0.516 31.273 31.823 -0.056 0.000 0.654 28 V HN 0.282 nan 8.190 nan 0.000 0.451 29 L N -0.063 121.032 121.223 -0.212 0.000 2.017 29 L HA -0.163 4.178 4.340 0.001 0.000 0.208 29 L C 2.400 179.230 176.870 -0.066 0.000 1.073 29 L CA 1.944 56.675 54.840 -0.181 0.000 0.745 29 L CB -0.964 40.961 42.059 -0.224 0.000 0.894 29 L HN 0.279 nan 8.230 nan 0.000 0.432 30 K N -0.617 119.774 120.400 -0.016 0.000 2.152 30 K HA -0.152 4.169 4.320 0.001 0.000 0.206 30 K C 0.987 177.666 176.600 0.131 0.000 1.048 30 K CA 1.654 57.974 56.287 0.055 0.000 0.933 30 K CB 0.019 32.560 32.500 0.067 0.000 0.721 30 K HN 0.365 nan 8.250 nan 0.000 0.447 31 N N -0.132 118.622 118.700 0.090 0.000 2.203 31 N HA -0.001 4.740 4.740 0.001 0.000 0.207 31 N C 0.645 176.232 175.510 0.129 0.000 1.130 31 N CA -0.194 52.979 53.050 0.205 0.000 0.861 31 N CB 0.591 39.093 38.487 0.024 0.000 1.005 31 N HN 0.054 nan 8.380 nan 0.000 0.507 32 K N 1.591 121.980 120.400 -0.018 0.000 2.089 32 K HA -0.187 4.134 4.320 0.001 0.000 0.210 32 K C 1.674 178.197 176.600 -0.127 0.000 1.048 32 K CA 1.572 57.793 56.287 -0.110 0.000 0.926 32 K CB -0.185 32.255 32.500 -0.101 0.000 0.714 32 K HN 0.232 nan 8.250 nan 0.000 0.448 33 A N 0.958 123.684 122.820 -0.157 0.000 1.940 33 A HA -0.171 4.150 4.320 0.001 0.000 0.219 33 A C 2.109 179.476 177.584 -0.362 0.000 1.176 33 A CA 1.415 53.248 52.037 -0.341 0.000 0.631 33 A CB -0.862 17.788 19.000 -0.584 0.000 0.814 33 A HN 0.562 nan 8.150 nan 0.000 0.446 34 W N -1.026 120.182 121.300 -0.154 0.000 2.441 34 W HA -0.022 4.639 4.660 0.001 0.000 0.302 34 W C 1.821 178.201 176.519 -0.232 0.000 1.191 34 W CA 0.371 57.621 57.345 -0.158 0.000 1.327 34 W CB -0.758 28.632 29.460 -0.116 0.000 1.128 34 W HN 0.243 nan 8.180 nan 0.000 0.522 35 L N 0.731 121.898 121.223 -0.094 0.000 2.046 35 L HA -0.197 4.143 4.340 0.001 0.000 0.208 35 L C 2.315 179.013 176.870 -0.288 0.000 1.077 35 L CA 1.766 56.419 54.840 -0.312 0.000 0.747 35 L CB -1.611 40.135 42.059 -0.522 0.000 0.896 35 L HN 0.091 nan 8.230 nan 0.000 0.432 36 Q N -0.945 118.702 119.800 -0.256 0.000 2.488 36 Q HA -0.127 4.214 4.340 0.001 0.000 0.211 36 Q C 1.514 177.346 176.000 -0.279 0.000 0.967 36 Q CA 0.501 56.131 55.803 -0.289 0.000 0.926 36 Q CB -0.002 28.598 28.738 -0.231 0.000 0.992 36 Q HN 0.644 nan 8.270 nan 0.000 0.506 37 Q N 0.063 119.726 119.800 -0.229 0.000 2.319 37 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 37 Q C 0.358 176.228 176.000 -0.216 0.000 0.896 37 Q CA 0.023 55.696 55.803 -0.216 0.000 0.942 37 Q CB 0.857 29.495 28.738 -0.166 0.000 1.083 37 Q HN 0.105 nan 8.270 nan 0.000 0.510 38 S N -1.118 114.453 115.700 -0.215 0.000 2.566 38 S HA 0.396 4.867 4.470 0.001 0.000 0.298 38 S C 0.542 175.017 174.600 -0.209 0.000 1.083 38 S CA -0.766 57.321 58.200 -0.188 0.000 0.978 38 S CB 1.297 64.409 63.200 -0.147 0.000 1.073 38 S HN 0.192 nan 8.310 nan 0.000 0.491 39 L N 0.973 122.099 121.223 -0.162 0.000 2.376 39 L HA 0.081 4.422 4.340 0.001 0.000 0.219 39 L C 0.844 177.651 176.870 -0.105 0.000 1.133 39 L CA 0.513 55.282 54.840 -0.119 0.000 0.816 39 L CB -0.537 41.488 42.059 -0.057 0.000 0.933 39 L HN 0.694 nan 8.230 nan 0.000 0.449 47 S N 0.915 116.676 115.700 0.102 0.000 2.652 47 S HA 0.468 4.939 4.470 0.001 0.000 0.270 47 S C 1.133 175.635 174.600 -0.163 0.000 1.243 47 S CA -0.021 58.194 58.200 0.026 0.000 0.999 47 S CB 1.673 64.866 63.200 -0.012 0.000 0.973 47 S HN 0.839 nan 8.310 nan 0.000 0.544 48 Q N 0.191 119.677 119.800 -0.522 0.000 2.170 48 Q HA -0.153 4.188 4.340 0.001 0.000 0.203 48 Q C 1.899 177.706 176.000 -0.323 0.000 0.976 48 Q CA 1.419 56.671 55.803 -0.919 0.000 0.858 48 Q CB -0.158 28.179 28.738 -0.669 0.000 0.907 48 Q HN 0.888 nan 8.270 nan 0.000 0.433 49 E N 0.083 120.184 120.200 -0.166 0.000 2.118 49 E HA -0.246 4.105 4.350 0.001 0.000 0.195 49 E C 1.679 178.263 176.600 -0.025 0.000 0.992 49 E CA 1.234 57.593 56.400 -0.069 0.000 0.804 49 E CB 0.143 29.818 29.700 -0.041 0.000 0.741 49 E HN 0.301 nan 8.360 nan 0.000 0.458 50 E N -0.254 119.937 120.200 -0.016 0.000 2.110 50 E HA -0.119 4.232 4.350 0.001 0.000 0.193 50 E C 1.852 178.502 176.600 0.082 0.000 0.988 50 E CA 1.679 58.103 56.400 0.040 0.000 0.804 50 E CB -0.160 29.573 29.700 0.055 0.000 0.745 50 E HN 0.147 nan 8.360 nan 0.000 0.458 51 T N 0.591 115.188 114.554 0.072 0.000 2.777 51 T HA -0.158 4.193 4.350 0.001 0.000 0.266 51 T C 1.800 176.584 174.700 0.140 0.000 1.040 51 T CA 1.594 63.782 62.100 0.147 0.000 1.141 51 T CB -0.306 68.699 68.868 0.230 0.000 0.868 51 T HN 0.371 nan 8.240 nan 0.000 0.444 52 R N 1.649 122.189 120.500 0.066 0.000 2.092 52 R HA 0.047 4.388 4.340 0.001 0.000 0.231 52 R C 2.179 178.517 176.300 0.062 0.000 1.119 52 R CA 1.211 57.347 56.100 0.060 0.000 0.970 52 R CB -0.286 30.026 30.300 0.021 0.000 0.864 52 R HN 0.237 nan 8.270 nan 0.000 0.440 53 K N 0.241 120.679 120.400 0.063 0.000 2.020 53 K HA -0.229 4.092 4.320 0.001 0.000 0.212 53 K C 2.283 178.935 176.600 0.086 0.000 1.050 53 K CA 1.895 58.219 56.287 0.062 0.000 0.929 53 K CB -0.458 32.078 32.500 0.061 0.000 0.714 53 K HN 0.387 nan 8.250 nan 0.000 0.443 54 H N 0.486 119.584 119.070 0.046 0.000 2.387 54 H HA -0.085 4.471 4.556 0.001 0.000 0.299 54 H C 1.896 177.257 175.328 0.055 0.000 1.090 54 H CA 1.440 57.522 56.048 0.057 0.000 1.332 54 H CB 0.168 29.979 29.762 0.081 0.000 1.386 54 H HN -0.039 nan 8.280 nan 0.000 0.516 55 V N 1.326 121.284 119.914 0.075 0.000 2.270 55 V HA -0.263 3.858 4.120 0.001 0.000 0.245 55 V C 2.649 178.720 176.094 -0.037 0.000 1.043 55 V CA 2.029 64.341 62.300 0.020 0.000 1.014 55 V CB -0.599 31.281 31.823 0.094 0.000 0.645 55 V HN 0.421 nan 8.190 nan 0.000 0.447 56 Q N 0.153 119.945 119.800 -0.014 0.000 2.096 56 Q HA -0.151 4.190 4.340 0.001 0.000 0.204 56 Q C 2.391 178.364 176.000 -0.045 0.000 0.982 56 Q CA 1.749 57.537 55.803 -0.024 0.000 0.850 56 Q CB -0.664 28.068 28.738 -0.009 0.000 0.901 56 Q HN 0.723 nan 8.270 nan 0.000 0.422 57 G N 1.248 110.013 108.800 -0.059 0.000 2.476 57 G HA2 -0.300 3.661 3.960 0.001 0.000 0.218 57 G HA3 -0.300 3.661 3.960 0.001 0.000 0.218 57 G C 1.336 176.171 174.900 -0.108 0.000 1.164 57 G CA 0.918 45.971 45.100 -0.080 0.000 0.768 57 G HN 0.249 nan 8.290 nan 0.000 0.560 58 N N 0.257 118.855 118.700 -0.170 0.000 2.300 58 N HA 0.032 4.773 4.740 0.001 0.000 0.179 58 N C 2.331 177.826 175.510 -0.025 0.000 1.016 58 N CA 0.434 53.406 53.050 -0.129 0.000 0.876 58 N CB -0.012 38.346 38.487 -0.215 0.000 0.979 58 N HN 0.333 nan 8.380 nan 0.000 0.432 59 I N 0.778 121.320 120.570 -0.047 0.000 2.208 59 I HA -0.279 3.892 4.170 0.001 0.000 0.245 59 I C 1.829 177.958 176.117 0.020 0.000 1.097 59 I CA 0.798 62.074 61.300 -0.039 0.000 1.363 59 I CB -0.094 37.865 38.000 -0.068 0.000 1.051 59 I HN 0.043 nan 8.210 nan 0.000 0.413 60 L N -0.370 120.853 121.223 -0.001 0.000 2.017 60 L HA -0.218 4.123 4.340 0.001 0.000 0.208 60 L C 2.269 179.153 176.870 0.023 0.000 1.073 60 L CA 1.763 56.607 54.840 0.006 0.000 0.745 60 L CB -0.918 41.128 42.059 -0.022 0.000 0.894 60 L HN 0.156 nan 8.230 nan 0.000 0.432 61 L N -1.458 119.767 121.223 0.003 0.000 2.093 61 L HA -0.198 4.143 4.340 0.001 0.000 0.208 61 L C 2.533 179.472 176.870 0.114 0.000 1.085 61 L CA 1.598 56.440 54.840 0.003 0.000 0.755 61 L CB -1.184 40.852 42.059 -0.037 0.000 0.904 61 L HN 0.389 nan 8.230 nan 0.000 0.435 62 H N -0.923 118.159 119.070 0.021 0.000 2.352 62 H HA -0.178 4.379 4.556 0.001 0.000 0.299 62 H C 2.276 177.652 175.328 0.080 0.000 1.097 62 H CA 1.881 57.952 56.048 0.039 0.000 1.311 62 H CB 0.363 30.099 29.762 -0.042 0.000 1.377 62 H HN 0.415 nan 8.280 nan 0.000 0.504 63 Q N -0.056 119.891 119.800 0.245 0.000 2.016 63 Q HA -0.143 4.198 4.340 0.001 0.000 0.200 63 Q C 2.285 178.386 176.000 0.170 0.000 0.978 63 Q CA 1.616 57.528 55.803 0.183 0.000 0.833 63 Q CB -0.042 28.765 28.738 0.116 0.000 0.895 63 Q HN 0.608 nan 8.270 nan 0.000 0.427 64 R N -0.298 120.308 120.500 0.177 0.000 2.323 64 R HA 0.088 4.429 4.340 0.001 0.000 0.198 64 R C 0.884 177.399 176.300 0.359 0.000 0.988 64 R CA 0.864 57.111 56.100 0.245 0.000 1.041 64 R CB 0.047 30.499 30.300 0.253 0.000 0.926 64 R HN 0.307 nan 8.270 nan 0.000 0.476 65 G N 1.032 110.010 108.800 0.297 0.000 2.176 65 G HA2 -0.280 3.681 3.960 0.001 0.000 0.253 65 G HA3 -0.280 3.681 3.960 0.001 0.000 0.253 65 G C 0.159 175.243 174.900 0.307 0.000 0.979 65 G CA 0.284 45.528 45.100 0.240 0.000 0.641 65 G HN 0.477 nan 8.290 nan 0.000 0.530 66 Y N -0.414 119.917 120.300 0.052 0.000 2.555 66 Y HA 0.784 5.335 4.550 0.001 0.000 0.259 66 Y C 0.863 176.805 175.900 0.070 0.000 1.179 66 Y CA -1.541 56.591 58.100 0.054 0.000 1.230 66 Y CB -1.102 37.386 38.460 0.046 0.000 1.146 66 Y HN 1.058 nan 8.280 nan 0.000 0.526 67 A N 0.235 123.172 122.820 0.195 0.000 2.599 67 A HA 0.830 5.151 4.320 0.001 0.000 0.290 67 A C -1.189 176.437 177.584 0.071 0.000 1.101 67 A CA -0.932 51.197 52.037 0.153 0.000 0.674 67 A CB 2.024 21.085 19.000 0.102 0.000 1.277 67 A HN -0.035 nan 8.150 nan 0.000 0.419 68 K N 0.292 120.730 120.400 0.064 0.000 2.498 68 K HA 0.572 4.893 4.320 0.001 0.000 0.254 68 K C -1.559 175.040 176.600 -0.001 0.000 0.933 68 K CA -0.261 55.954 56.287 -0.120 0.000 0.806 68 K CB 2.103 34.519 32.500 -0.140 0.000 1.301 68 K HN 0.816 nan 8.250 nan 0.000 0.432 69 M N 3.281 122.909 119.600 0.047 0.000 2.106 69 M HA 0.384 4.864 4.480 0.001 0.000 0.288 69 M C -1.816 174.354 176.300 -0.217 0.000 0.941 69 M CA -0.642 54.642 55.300 -0.028 0.000 0.934 69 M CB 1.000 33.602 32.600 0.004 0.000 1.551 69 M HN 0.557 nan 8.290 nan 0.000 0.437 70 Y N 3.852 124.142 120.300 -0.017 0.000 2.509 70 Y HA 0.682 5.233 4.550 0.001 0.000 0.341 70 Y C -0.688 175.146 175.900 -0.109 0.000 1.038 70 Y CA -0.746 57.328 58.100 -0.044 0.000 1.089 70 Y CB 1.844 40.263 38.460 -0.069 0.000 1.241 70 Y HN 0.511 nan 8.280 nan 0.000 0.468 71 L N 3.702 124.961 121.223 0.059 0.000 2.341 71 L HA 0.541 4.881 4.340 0.001 0.000 0.278 71 L C -0.891 175.962 176.870 -0.029 0.000 1.005 71 L CA -0.783 54.005 54.840 -0.085 0.000 0.818 71 L CB 1.742 43.719 42.059 -0.138 0.000 1.259 71 L HN 0.484 nan 8.230 nan 0.000 0.418 72 I N 2.708 123.144 120.570 -0.223 0.000 2.396 72 I HA 0.194 4.365 4.170 0.001 0.000 0.289 72 I C -0.643 175.268 176.117 -0.343 0.000 1.056 72 I CA 0.295 61.465 61.300 -0.217 0.000 1.365 72 I CB 0.338 38.158 38.000 -0.301 0.000 1.407 72 I HN 0.328 nan 8.210 nan 0.000 0.509 73 F N 5.861 125.680 119.950 -0.219 0.000 2.426 73 F HA 0.383 4.911 4.527 0.002 0.000 0.348 73 F C 0.093 175.786 175.800 -0.179 0.000 1.124 73 F CA -0.553 57.327 58.000 -0.199 0.000 1.008 73 F CB 1.498 40.424 39.000 -0.124 0.000 1.139 73 F HN 0.405 nan 8.300 nan 0.000 0.452 74 C N 5.611 124.838 119.300 -0.122 0.000 2.271 74 C HA 0.362 4.823 4.460 0.001 0.000 0.323 74 C C 0.114 175.138 174.990 0.056 0.000 1.245 74 C CA -0.473 58.508 59.018 -0.062 0.000 1.548 74 C CB -0.722 26.922 27.740 -0.159 0.000 2.214 74 C HN 0.978 nan 8.230 nan 0.000 0.477 75 Q N 3.902 123.747 119.800 0.075 0.000 2.435 75 Q HA -0.257 4.084 4.340 0.001 0.000 0.312 75 Q C 0.580 176.648 176.000 0.114 0.000 1.333 75 Q CA 0.988 56.842 55.803 0.085 0.000 0.883 75 Q CB -1.304 27.484 28.738 0.084 0.000 1.170 75 Q HN 1.019 nan 8.270 nan 0.000 0.443 76 N N -0.199 118.593 118.700 0.154 0.000 2.782 76 N HA -0.194 4.547 4.740 0.001 0.000 0.251 76 N C -0.904 174.814 175.510 0.347 0.000 1.101 76 N CA 1.908 55.092 53.050 0.224 0.000 0.764 76 N CB -0.209 38.347 38.487 0.114 0.000 1.122 76 N HN 0.712 nan 8.380 nan 0.000 0.561 77 E N 0.278 120.622 120.200 0.241 0.000 2.199 77 E HA 0.236 4.587 4.350 0.001 0.000 0.265 77 E C -0.255 176.086 176.600 -0.433 0.000 0.882 77 E CA -0.684 55.749 56.400 0.054 0.000 0.759 77 E CB 0.851 30.625 29.700 0.122 0.000 1.148 77 E HN 0.282 nan 8.360 nan 0.000 0.412 78 M N 4.028 123.155 119.600 -0.788 0.000 2.307 78 M HA 0.113 4.594 4.480 0.001 0.000 0.346 78 M C 0.102 175.932 176.300 -0.783 0.000 1.552 78 M CA 0.411 54.953 55.300 -1.262 0.000 1.116 78 M CB 0.563 32.577 32.600 -0.977 0.000 1.889 78 M HN 0.716 nan 8.290 nan 0.000 0.460 79 A N 3.854 126.120 122.820 -0.924 0.000 2.259 79 A HA 0.622 4.943 4.320 0.001 0.000 0.213 79 A C 0.679 177.882 177.584 -0.634 0.000 1.209 79 A CA 0.636 52.048 52.037 -1.042 0.000 0.910 79 A CB 0.328 18.392 19.000 -1.560 0.000 0.946 79 A HN 0.911 nan 8.150 nan 0.000 0.497 80 G N -1.924 106.479 108.800 -0.661 0.000 2.323 80 G HA2 0.439 4.400 3.960 0.001 0.000 0.291 80 G HA3 0.439 4.400 3.960 0.001 0.000 0.291 80 G C -1.886 172.545 174.900 -0.782 0.000 1.278 80 G CA 0.137 44.761 45.100 -0.794 0.000 0.860 80 G HN 0.582 nan 8.290 nan 0.000 0.504 81 V N 0.307 119.673 119.914 -0.912 0.000 2.638 81 V HA 0.751 4.871 4.120 0.001 0.000 0.306 81 V C -1.104 174.796 176.094 -0.323 0.000 1.052 81 V CA -0.638 61.289 62.300 -0.621 0.000 0.885 81 V CB 1.586 32.961 31.823 -0.748 0.000 0.999 81 V HN 0.948 nan 8.190 nan 0.000 0.424 82 L N 5.146 126.284 121.223 -0.142 0.000 2.406 82 L HA 0.897 5.238 4.340 0.001 0.000 0.272 82 L C -0.180 176.684 176.870 -0.010 0.000 0.980 82 L CA 0.254 55.068 54.840 -0.043 0.000 0.831 82 L CB 1.954 43.964 42.059 -0.082 0.000 1.253 82 L HN 0.849 nan 8.230 nan 0.000 0.406 83 S N 3.101 118.812 115.700 0.018 0.000 2.627 83 S HA 0.733 5.204 4.470 0.001 0.000 0.283 83 S C -1.112 173.521 174.600 0.054 0.000 1.127 83 S CA -0.623 57.576 58.200 -0.001 0.000 0.863 83 S CB 1.350 64.613 63.200 0.106 0.000 1.121 83 S HN 0.259 nan 8.310 nan 0.000 0.479 84 F N 2.282 122.321 119.950 0.147 0.000 2.308 84 F HA 0.498 5.026 4.527 0.001 0.000 0.370 84 F C 1.408 177.293 175.800 0.142 0.000 1.100 84 F CA -1.659 56.422 58.000 0.135 0.000 1.108 84 F CB -0.258 38.770 39.000 0.048 0.000 1.293 84 F HN 0.738 nan 8.300 nan 0.000 0.478 85 N N 1.729 120.646 118.700 0.362 0.000 2.104 85 N HA -0.017 4.723 4.740 0.001 0.000 0.190 85 N C 0.327 175.961 175.510 0.207 0.000 1.024 85 N CA 1.104 54.305 53.050 0.252 0.000 0.853 85 N CB 0.221 38.846 38.487 0.231 0.000 1.008 85 N HN 0.540 nan 8.380 nan 0.000 0.424 86 A N 0.063 123.036 122.820 0.254 0.000 2.594 86 A HA 0.709 5.030 4.320 0.001 0.000 0.295 86 A C -1.547 176.189 177.584 0.253 0.000 1.071 86 A CA -0.533 51.630 52.037 0.209 0.000 0.685 86 A CB 1.512 20.583 19.000 0.119 0.000 1.285 86 A HN 0.014 nan 8.150 nan 0.000 0.405 87 I N 0.888 121.580 120.570 0.203 0.000 2.534 87 I HA 0.303 4.473 4.170 0.001 0.000 0.288 87 I C -0.765 175.407 176.117 0.090 0.000 1.077 87 I CA -0.213 61.151 61.300 0.107 0.000 1.051 87 I CB 2.381 40.429 38.000 0.079 0.000 1.234 87 I HN 0.744 nan 8.210 nan 0.000 0.425 88 E N 7.903 128.122 120.200 0.033 0.000 2.070 88 E HA 0.204 4.555 4.350 0.001 0.000 0.261 88 E C -1.799 174.772 176.600 -0.049 0.000 0.926 88 E CA -1.621 54.785 56.400 0.011 0.000 0.760 88 E CB 1.209 30.932 29.700 0.037 0.000 1.133 88 E HN 0.368 nan 8.360 nan 0.000 0.420 89 P HA -0.171 nan 4.420 nan 0.000 0.218 89 P C 1.340 178.599 177.300 -0.067 0.000 1.149 89 P CA 1.002 64.055 63.100 -0.079 0.000 0.817 89 P CB 0.142 31.774 31.700 -0.113 0.000 0.785 90 I N -2.434 118.100 120.570 -0.059 0.000 2.585 90 I HA 0.067 4.238 4.170 0.001 0.000 0.254 90 I C 1.577 177.665 176.117 -0.048 0.000 1.129 90 I CA 1.370 62.641 61.300 -0.048 0.000 1.455 90 I CB -0.943 37.034 38.000 -0.038 0.000 1.111 90 I HN -0.307 nan 8.210 nan 0.000 0.433 91 N N 2.027 120.699 118.700 -0.047 0.000 2.453 91 N HA -0.105 4.636 4.740 0.001 0.000 0.183 91 N C 0.118 175.572 175.510 -0.094 0.000 1.041 91 N CA 0.730 53.746 53.050 -0.056 0.000 0.900 91 N CB -0.350 38.115 38.487 -0.037 0.000 0.961 91 N HN 0.446 nan 8.380 nan 0.000 0.443 92 K N -0.690 119.644 120.400 -0.109 0.000 3.148 92 K HA -0.181 4.139 4.320 0.001 0.000 0.267 92 K C -0.688 175.750 176.600 -0.270 0.000 0.996 92 K CA 0.477 56.667 56.287 -0.163 0.000 0.737 92 K CB -1.604 30.815 32.500 -0.136 0.000 1.308 92 K HN 0.285 nan 8.250 nan 0.000 0.470 93 A N 0.251 122.922 122.820 -0.250 0.000 2.380 93 A HA 0.908 5.228 4.320 0.001 0.000 0.315 93 A C -0.681 176.702 177.584 -0.335 0.000 1.101 93 A CA 0.037 51.873 52.037 -0.335 0.000 0.771 93 A CB 1.949 20.814 19.000 -0.225 0.000 1.287 93 A HN 0.473 nan 8.150 nan 0.000 0.436 94 A N 0.353 122.896 122.820 -0.462 0.000 2.572 94 A HA 0.717 5.038 4.320 0.001 0.000 0.295 94 A C -1.836 175.606 177.584 -0.237 0.000 1.072 94 A CA -0.442 51.408 52.037 -0.312 0.000 0.691 94 A CB 0.847 19.446 19.000 -0.668 0.000 1.291 94 A HN 0.782 nan 8.150 nan 0.000 0.404 95 Y N 0.860 121.212 120.300 0.086 0.000 2.330 95 Y HA 0.569 5.120 4.550 0.001 0.000 0.336 95 Y C 0.253 176.330 175.900 0.296 0.000 1.036 95 Y CA -0.310 57.900 58.100 0.183 0.000 1.125 95 Y CB 1.400 39.945 38.460 0.143 0.000 1.194 95 Y HN 0.473 nan 8.280 nan 0.000 0.469 96 I N 3.124 123.957 120.570 0.438 0.000 2.331 96 I HA 0.515 4.686 4.170 0.001 0.000 0.292 96 I C 0.629 176.953 176.117 0.344 0.000 0.998 96 I CA -0.427 61.156 61.300 0.472 0.000 1.267 96 I CB 1.258 39.547 38.000 0.483 0.000 1.386 96 I HN 0.750 nan 8.210 nan 0.000 0.476 97 G N 5.546 114.512 108.800 0.277 0.000 2.416 97 G HA2 0.725 4.686 3.960 0.001 0.000 0.329 97 G HA3 0.725 4.686 3.960 0.001 0.000 0.329 97 G C -1.521 173.468 174.900 0.148 0.000 1.173 97 G CA -0.344 44.813 45.100 0.096 0.000 0.929 97 G HN 0.630 nan 8.290 nan 0.000 0.475 98 Y N -1.052 119.318 120.300 0.117 0.000 2.604 98 Y HA 0.770 5.321 4.550 0.001 0.000 0.331 98 Y C -1.286 174.727 175.900 0.189 0.000 1.158 98 Y CA -2.481 55.646 58.100 0.044 0.000 1.056 98 Y CB 1.105 39.552 38.460 -0.022 0.000 1.330 98 Y HN 0.843 nan 8.280 nan 0.000 0.457 99 W N 2.058 123.429 121.300 0.119 0.000 3.298 99 W HA 0.695 5.356 4.660 0.001 0.000 0.302 99 W C -2.972 173.545 176.519 -0.004 0.000 1.255 99 W CA -0.915 56.464 57.345 0.058 0.000 1.196 99 W CB 1.240 30.683 29.460 -0.028 0.000 1.364 99 W HN 0.841 nan 8.180 nan 0.000 0.566 100 L N 2.443 123.789 121.223 0.205 0.000 2.362 100 L HA 0.356 4.697 4.340 0.001 0.000 0.271 100 L C -0.090 176.871 176.870 0.153 0.000 1.002 100 L CA -0.212 54.637 54.840 0.015 0.000 0.818 100 L CB 1.448 43.491 42.059 -0.026 0.000 1.298 100 L HN 0.489 nan 8.230 nan 0.000 0.420 101 D N 1.437 121.904 120.400 0.111 0.000 2.525 101 D HA -0.075 4.566 4.640 0.001 0.000 0.235 101 D C 1.100 177.394 176.300 -0.010 0.000 1.137 101 D CA 0.512 54.602 54.000 0.150 0.000 0.868 101 D CB 1.036 41.975 40.800 0.232 0.000 1.180 101 D HN 0.622 nan 8.370 nan 0.000 0.465 102 E N 2.213 122.258 120.200 -0.259 0.000 2.097 102 E HA -0.263 4.088 4.350 0.001 0.000 0.196 102 E C 1.681 178.135 176.600 -0.243 0.000 1.000 102 E CA 2.143 58.252 56.400 -0.484 0.000 0.804 102 E CB -0.395 28.732 29.700 -0.956 0.000 0.740 102 E HN 0.450 nan 8.360 nan 0.000 0.454 103 S N -1.275 114.322 115.700 -0.173 0.000 2.507 103 S HA -0.076 4.395 4.470 0.001 0.000 0.235 103 S C 1.522 175.916 174.600 -0.344 0.000 0.988 103 S CA 0.606 58.662 58.200 -0.240 0.000 0.944 103 S CB -0.549 62.485 63.200 -0.276 0.000 0.762 103 S HN 0.311 nan 8.310 nan 0.000 0.526 104 F N 1.715 121.594 119.950 -0.119 0.000 2.727 104 F HA 0.344 4.872 4.527 0.001 0.000 0.302 104 F C 1.405 177.142 175.800 -0.106 0.000 1.097 104 F CA -0.411 57.525 58.000 -0.107 0.000 1.330 104 F CB 0.105 39.035 39.000 -0.116 0.000 1.084 104 F HN 0.129 nan 8.300 nan 0.000 0.578 105 Q N 0.162 119.965 119.800 0.004 0.000 2.417 105 Q HA 0.292 4.633 4.340 0.001 0.000 0.241 105 Q C 1.315 177.298 176.000 -0.028 0.000 1.008 105 Q CA 0.778 56.563 55.803 -0.030 0.000 0.901 105 Q CB 0.625 29.310 28.738 -0.088 0.000 1.259 105 Q HN 0.456 nan 8.270 nan 0.000 0.489 106 G N 1.002 109.786 108.800 -0.028 0.000 2.143 106 G HA2 -0.303 3.658 3.960 0.001 0.000 0.248 106 G HA3 -0.303 3.658 3.960 0.001 0.000 0.248 106 G C 0.442 175.331 174.900 -0.017 0.000 0.991 106 G CA 0.613 45.698 45.100 -0.025 0.000 0.689 106 G HN 0.603 nan 8.290 nan 0.000 0.522 107 Q N -1.174 118.621 119.800 -0.008 0.000 2.214 107 Q HA 0.426 4.766 4.340 0.001 0.000 0.229 107 Q C 1.837 177.832 176.000 -0.009 0.000 0.835 107 Q CA 0.412 56.215 55.803 -0.000 0.000 0.953 107 Q CB 1.082 29.835 28.738 0.025 0.000 1.131 107 Q HN 1.453 nan 8.270 nan 0.000 0.501 108 G N 1.317 110.103 108.800 -0.024 0.000 2.143 108 G HA2 -0.300 3.660 3.960 0.001 0.000 0.249 108 G HA3 -0.300 3.660 3.960 0.001 0.000 0.249 108 G C 0.721 175.593 174.900 -0.046 0.000 0.981 108 G CA 0.422 45.500 45.100 -0.037 0.000 0.665 108 G HN 0.353 nan 8.290 nan 0.000 0.528 109 I N -0.540 120.006 120.570 -0.041 0.000 2.127 109 I HA -0.221 3.950 4.170 0.001 0.000 0.241 109 I C 2.775 178.833 176.117 -0.099 0.000 1.075 109 I CA 2.257 63.520 61.300 -0.061 0.000 1.334 109 I CB -0.259 37.708 38.000 -0.055 0.000 1.040 109 I HN 0.411 nan 8.210 nan 0.000 0.405 110 M N 0.228 119.761 119.600 -0.112 0.000 2.117 110 M HA -0.198 4.283 4.480 0.001 0.000 0.262 110 M C 2.458 178.664 176.300 -0.157 0.000 1.065 110 M CA 1.921 57.131 55.300 -0.149 0.000 1.114 110 M CB -0.531 31.968 32.600 -0.168 0.000 1.361 110 M HN 0.167 nan 8.290 nan 0.000 0.408 111 S N -0.457 115.161 115.700 -0.137 0.000 2.359 111 S HA -0.227 4.244 4.470 0.001 0.000 0.224 111 S C 1.929 176.477 174.600 -0.086 0.000 1.035 111 S CA 1.842 59.968 58.200 -0.122 0.000 1.018 111 S CB -0.312 62.827 63.200 -0.101 0.000 0.876 111 S HN 0.728 nan 8.310 nan 0.000 0.448 112 Q N 0.199 119.956 119.800 -0.072 0.000 2.124 112 Q HA -0.047 4.294 4.340 0.001 0.000 0.202 112 Q C 2.514 178.471 176.000 -0.072 0.000 0.977 112 Q CA 1.707 57.476 55.803 -0.057 0.000 0.850 112 Q CB -0.206 28.504 28.738 -0.046 0.000 0.901 112 Q HN 0.545 nan 8.270 nan 0.000 0.429 113 S N 0.919 116.562 115.700 -0.095 0.000 2.355 113 S HA -0.097 4.374 4.470 0.001 0.000 0.222 113 S C 1.832 176.363 174.600 -0.114 0.000 1.031 113 S CA 0.677 58.809 58.200 -0.113 0.000 0.993 113 S CB -0.245 62.875 63.200 -0.133 0.000 0.859 113 S HN 0.322 nan 8.310 nan 0.000 0.453 114 L N 1.293 122.448 121.223 -0.114 0.000 2.017 114 L HA -0.195 4.146 4.340 0.001 0.000 0.208 114 L C 2.738 179.561 176.870 -0.078 0.000 1.073 114 L CA 1.786 56.570 54.840 -0.094 0.000 0.745 114 L CB -0.492 41.498 42.059 -0.115 0.000 0.894 114 L HN 0.323 nan 8.230 nan 0.000 0.432 115 Q N -0.052 119.707 119.800 -0.068 0.000 2.096 115 Q HA -0.197 4.144 4.340 0.001 0.000 0.204 115 Q C 2.004 177.971 176.000 -0.055 0.000 0.982 115 Q CA 2.295 58.062 55.803 -0.059 0.000 0.850 115 Q CB -0.290 28.431 28.738 -0.027 0.000 0.901 115 Q HN 0.542 nan 8.270 nan 0.000 0.422 116 A N -0.134 122.656 122.820 -0.050 0.000 1.873 116 A HA -0.118 4.202 4.320 0.001 0.000 0.215 116 A C 2.026 179.607 177.584 -0.005 0.000 1.186 116 A CA 1.426 53.443 52.037 -0.032 0.000 0.616 116 A CB -0.840 18.127 19.000 -0.054 0.000 0.823 116 A HN 0.461 nan 8.150 nan 0.000 0.442 117 L N -0.607 120.592 121.223 -0.041 0.000 2.056 117 L HA -0.109 4.232 4.340 0.001 0.000 0.207 117 L C 2.530 179.540 176.870 0.233 0.000 1.078 117 L CA 1.974 56.830 54.840 0.027 0.000 0.749 117 L CB -0.408 41.572 42.059 -0.131 0.000 0.901 117 L HN 0.428 nan 8.230 nan 0.000 0.433 118 M N -1.563 118.034 119.600 -0.004 0.000 2.086 118 M HA -0.207 4.274 4.480 0.001 0.000 0.261 118 M C 2.110 178.395 176.300 -0.025 0.000 1.067 118 M CA 2.258 57.358 55.300 -0.333 0.000 1.116 118 M CB -0.723 31.377 32.600 -0.835 0.000 1.348 118 M HN 0.254 nan 8.290 nan 0.000 0.407 119 T N -1.130 113.424 114.554 -0.000 0.000 2.684 119 T HA -0.240 4.111 4.350 0.001 0.000 0.267 119 T C 1.588 176.352 174.700 0.108 0.000 1.036 119 T CA 1.977 64.105 62.100 0.046 0.000 1.148 119 T CB -0.556 68.321 68.868 0.015 0.000 0.863 119 T HN 0.493 nan 8.240 nan 0.000 0.436 120 H N -0.208 118.889 119.070 0.045 0.000 2.289 120 H HA -0.162 4.395 4.556 0.001 0.000 0.294 120 H C 1.916 177.234 175.328 -0.017 0.000 1.095 120 H CA 1.989 58.030 56.048 -0.012 0.000 1.256 120 H CB -0.398 29.330 29.762 -0.057 0.000 1.359 120 H HN 0.456 nan 8.280 nan 0.000 0.487 121 Y N -0.476 119.992 120.300 0.279 0.000 2.373 121 Y HA 0.021 4.572 4.550 0.002 0.000 0.293 121 Y C 2.626 178.636 175.900 0.183 0.000 1.129 121 Y CA 0.754 59.018 58.100 0.274 0.000 1.226 121 Y CB -0.264 38.480 38.460 0.473 0.000 1.000 121 Y HN 0.415 nan 8.280 nan 0.000 0.549 122 A N 1.003 124.025 122.820 0.337 0.000 1.872 122 A HA -0.174 4.147 4.320 0.001 0.000 0.214 122 A C 2.193 179.823 177.584 0.077 0.000 1.187 122 A CA 1.599 53.770 52.037 0.222 0.000 0.614 122 A CB -0.531 18.611 19.000 0.236 0.000 0.826 122 A HN 0.533 nan 8.150 nan 0.000 0.442 123 R N 0.235 120.746 120.500 0.018 0.000 2.280 123 R HA -0.029 4.311 4.340 0.001 0.000 0.207 123 R C 1.733 177.985 176.300 -0.080 0.000 1.043 123 R CA 1.063 57.141 56.100 -0.037 0.000 1.006 123 R CB -0.357 29.913 30.300 -0.049 0.000 0.885 123 R HN 0.643 nan 8.270 nan 0.000 0.467 124 R N 0.432 120.862 120.500 -0.118 0.000 2.310 124 R HA 0.187 4.528 4.340 0.001 0.000 0.202 124 R C 0.783 177.058 176.300 -0.041 0.000 0.933 124 R CA 0.614 56.642 56.100 -0.121 0.000 1.054 124 R CB 0.106 30.268 30.300 -0.229 0.000 0.985 124 R HN 0.282 nan 8.270 nan 0.000 0.489 125 G N 1.290 110.087 108.800 -0.005 0.000 2.148 125 G HA2 -0.260 3.701 3.960 0.001 0.000 0.254 125 G HA3 -0.260 3.701 3.960 0.001 0.000 0.254 125 G C 0.065 174.975 174.900 0.016 0.000 0.981 125 G CA 0.505 45.608 45.100 0.005 0.000 0.670 125 G HN 0.422 nan 8.290 nan 0.000 0.528 126 D N -0.136 120.301 120.400 0.062 0.000 2.162 126 D HA 0.191 4.832 4.640 0.001 0.000 0.205 126 D C 1.380 177.682 176.300 0.003 0.000 0.964 126 D CA 1.033 55.083 54.000 0.083 0.000 0.847 126 D CB 0.391 41.336 40.800 0.241 0.000 0.988 126 D HN 0.570 nan 8.370 nan 0.000 0.480 127 I N -0.176 120.386 120.570 -0.014 0.000 2.569 127 I HA 0.325 4.496 4.170 0.001 0.000 0.290 127 I C 0.576 176.505 176.117 -0.314 0.000 1.088 127 I CA -0.619 60.509 61.300 -0.287 0.000 1.047 127 I CB 2.704 40.375 38.000 -0.549 0.000 1.237 127 I HN -0.228 nan 8.210 nan 0.000 0.421 128 R N 3.274 123.525 120.500 -0.415 0.000 2.435 128 R HA 0.329 4.670 4.340 0.001 0.000 0.221 128 R C 0.761 176.844 176.300 -0.362 0.000 0.885 128 R CA -0.466 55.487 56.100 -0.245 0.000 1.018 128 R CB 0.627 30.868 30.300 -0.099 0.000 1.259 128 R HN 0.424 nan 8.270 nan 0.000 0.597 129 R N 1.350 121.509 120.500 -0.568 0.000 2.288 129 R HA 0.328 4.669 4.340 0.001 0.000 0.326 129 R C -1.553 174.374 176.300 -0.621 0.000 0.959 129 R CA -0.454 55.399 56.100 -0.411 0.000 0.834 129 R CB 0.593 30.740 30.300 -0.255 0.000 1.157 129 R HN -0.091 nan 8.270 nan 0.000 0.470 130 F N 4.049 123.926 119.950 -0.123 0.000 2.444 130 F HA 0.404 4.932 4.527 0.001 0.000 0.342 130 F C -0.243 175.643 175.800 0.143 0.000 1.121 130 F CA -0.872 57.110 58.000 -0.030 0.000 0.997 130 F CB 2.034 41.068 39.000 0.055 0.000 1.130 130 F HN 0.060 nan 8.300 nan 0.000 0.454 131 V N 4.989 125.015 119.914 0.186 0.000 2.555 131 V HA 0.499 4.620 4.120 0.001 0.000 0.302 131 V C -0.181 176.062 176.094 0.248 0.000 1.038 131 V CA -0.826 61.545 62.300 0.118 0.000 0.887 131 V CB 2.135 33.685 31.823 -0.455 0.000 0.991 131 V HN 0.573 nan 8.190 nan 0.000 0.434 132 I N 4.178 124.923 120.570 0.291 0.000 2.406 132 I HA 0.479 4.650 4.170 0.001 0.000 0.290 132 I C -0.183 176.123 176.117 0.315 0.000 0.999 132 I CA -0.550 60.891 61.300 0.234 0.000 1.124 132 I CB 1.809 39.799 38.000 -0.016 0.000 1.289 132 I HN 0.483 nan 8.210 nan 0.000 0.441 133 K N 6.001 126.571 120.400 0.283 0.000 2.274 133 K HA 0.693 5.014 4.320 0.001 0.000 0.262 133 K C -1.108 175.594 176.600 0.170 0.000 0.961 133 K CA -0.584 55.846 56.287 0.238 0.000 0.833 133 K CB 1.936 34.569 32.500 0.221 0.000 1.102 133 K HN 0.777 nan 8.250 nan 0.000 0.436 134 C N 0.099 119.505 119.300 0.177 0.000 3.173 134 C HA 0.514 4.975 4.460 0.001 0.000 0.310 134 C C -0.336 174.714 174.990 0.101 0.000 1.306 134 C CA -1.473 57.613 59.018 0.114 0.000 1.426 134 C CB 1.069 28.886 27.740 0.127 0.000 1.800 134 C HN 0.861 nan 8.230 nan 0.000 0.470 135 R N 1.374 121.899 120.500 0.043 0.000 2.585 135 R HA 0.207 4.548 4.340 0.001 0.000 0.275 135 R C 1.234 177.573 176.300 0.066 0.000 1.018 135 R CA 0.036 56.155 56.100 0.032 0.000 1.072 135 R CB 0.595 30.858 30.300 -0.061 0.000 0.953 135 R HN 0.684 nan 8.270 nan 0.000 0.419 136 V N 2.342 122.302 119.914 0.077 0.000 2.380 136 V HA -0.280 3.841 4.120 0.001 0.000 0.251 136 V C 1.548 177.681 176.094 0.066 0.000 1.063 136 V CA 2.404 64.751 62.300 0.078 0.000 1.055 136 V CB -0.525 31.338 31.823 0.068 0.000 0.657 136 V HN 0.884 nan 8.190 nan 0.000 0.455 137 D N -1.344 119.083 120.400 0.045 0.000 2.328 137 D HA -0.032 4.609 4.640 0.001 0.000 0.221 137 D C 0.664 176.972 176.300 0.013 0.000 1.072 137 D CA -0.077 53.941 54.000 0.029 0.000 0.850 137 D CB -0.615 40.200 40.800 0.025 0.000 0.922 137 D HN 0.377 nan 8.370 nan 0.000 0.516 138 N N 1.687 120.397 118.700 0.017 0.000 2.558 138 N HA -0.002 4.739 4.740 0.001 0.000 0.233 138 N C 0.770 176.307 175.510 0.045 0.000 1.038 138 N CA -0.066 52.994 53.050 0.017 0.000 0.934 138 N CB 1.117 39.603 38.487 -0.001 0.000 1.175 138 N HN 0.211 nan 8.380 nan 0.000 0.512 139 Q N 3.187 123.014 119.800 0.045 0.000 2.096 139 Q HA -0.180 4.161 4.340 0.001 0.000 0.204 139 Q C 1.435 177.463 176.000 0.046 0.000 0.982 139 Q CA 1.948 57.779 55.803 0.047 0.000 0.850 139 Q CB 0.092 28.856 28.738 0.043 0.000 0.901 139 Q HN 0.724 nan 8.270 nan 0.000 0.422 140 A N 0.014 122.869 122.820 0.059 0.000 1.902 140 A HA -0.176 4.145 4.320 0.001 0.000 0.217 140 A C 2.236 179.862 177.584 0.071 0.000 1.181 140 A CA 1.860 53.933 52.037 0.061 0.000 0.623 140 A CB -0.614 18.438 19.000 0.086 0.000 0.818 140 A HN 0.454 nan 8.150 nan 0.000 0.443 141 S N 0.656 116.416 115.700 0.099 0.000 2.368 141 S HA -0.142 4.329 4.470 0.001 0.000 0.224 141 S C 1.838 176.473 174.600 0.058 0.000 1.029 141 S CA 1.141 59.436 58.200 0.157 0.000 0.988 141 S CB -0.504 62.760 63.200 0.107 0.000 0.838 141 S HN 0.651 nan 8.310 nan 0.000 0.462 142 N N 1.823 120.543 118.700 0.034 0.000 2.223 142 N HA -0.040 4.701 4.740 0.001 0.000 0.185 142 N C 1.888 177.313 175.510 -0.142 0.000 1.016 142 N CA 1.194 54.228 53.050 -0.027 0.000 0.863 142 N CB -0.352 38.202 38.487 0.112 0.000 0.983 142 N HN 0.441 nan 8.380 nan 0.000 0.429 143 A N 1.012 123.786 122.820 -0.077 0.000 1.898 143 A HA -0.064 4.257 4.320 0.001 0.000 0.216 143 A C 2.546 180.020 177.584 -0.183 0.000 1.181 143 A CA 1.037 53.014 52.037 -0.100 0.000 0.620 143 A CB -0.734 18.235 19.000 -0.050 0.000 0.819 143 A HN 0.083 nan 8.150 nan 0.000 0.442 144 V N -0.011 119.777 119.914 -0.209 0.000 2.332 144 V HA -0.304 3.817 4.120 0.001 0.000 0.248 144 V C 3.049 178.863 176.094 -0.467 0.000 1.055 144 V CA 2.104 64.190 62.300 -0.356 0.000 1.038 144 V CB -1.293 30.202 31.823 -0.547 0.000 0.651 144 V HN 0.632 nan 8.190 nan 0.000 0.450 145 A N -0.150 122.336 122.820 -0.558 0.000 1.858 145 A HA -0.182 4.139 4.320 0.001 0.000 0.216 145 A C 2.353 179.672 177.584 -0.442 0.000 1.190 145 A CA 1.515 53.082 52.037 -0.783 0.000 0.617 145 A CB -0.470 17.695 19.000 -1.392 0.000 0.827 145 A HN 0.396 nan 8.150 nan 0.000 0.443 146 R N -0.334 119.941 120.500 -0.376 0.000 2.096 146 R HA -0.027 4.314 4.340 0.001 0.000 0.235 146 R C 2.146 178.357 176.300 -0.149 0.000 1.127 146 R CA 1.385 57.400 56.100 -0.142 0.000 0.968 146 R CB -0.633 29.630 30.300 -0.062 0.000 0.861 146 R HN 0.562 nan 8.270 nan 0.000 0.440 147 R N 0.255 120.628 120.500 -0.213 0.000 2.189 147 R HA -0.036 4.305 4.340 0.001 0.000 0.223 147 R C 0.669 176.657 176.300 -0.520 0.000 1.092 147 R CA 1.181 57.130 56.100 -0.253 0.000 0.989 147 R CB -0.099 30.087 30.300 -0.191 0.000 0.876 147 R HN 0.289 nan 8.270 nan 0.000 0.457 148 N N -0.231 118.199 118.700 -0.451 0.000 2.273 148 N HA 0.051 4.792 4.740 0.001 0.000 0.231 148 N C -1.023 174.329 175.510 -0.265 0.000 1.134 148 N CA -0.111 52.667 53.050 -0.453 0.000 0.856 148 N CB 0.587 39.025 38.487 -0.083 0.000 1.068 148 N HN 0.168 nan 8.380 nan 0.000 0.510 149 H N -1.736 117.421 119.070 0.145 0.000 2.903 149 H HA -0.179 4.378 4.556 0.001 0.000 0.285 149 H C -0.686 174.697 175.328 0.092 0.000 1.231 149 H CA 0.515 56.616 56.048 0.087 0.000 1.135 149 H CB -2.468 27.301 29.762 0.012 0.000 1.328 149 H HN 0.299 nan 8.280 nan 0.000 0.388 150 F N 1.246 121.211 119.950 0.025 0.000 2.429 150 F HA 0.222 4.750 4.527 0.001 0.000 0.348 150 F C 1.390 177.305 175.800 0.191 0.000 1.109 150 F CA 0.116 58.175 58.000 0.097 0.000 1.232 150 F CB 1.004 40.038 39.000 0.057 0.000 1.157 150 F HN -0.111 nan 8.300 nan 0.000 0.564 151 T N 4.623 119.377 114.554 0.334 0.000 2.806 151 T HA 0.259 4.610 4.350 0.001 0.000 0.290 151 T C -0.512 174.379 174.700 0.318 0.000 0.966 151 T CA -0.549 61.714 62.100 0.271 0.000 1.060 151 T CB 1.034 69.987 68.868 0.141 0.000 0.927 151 T HN 0.318 nan 8.240 nan 0.000 0.485 152 L N 3.647 125.002 121.223 0.220 0.000 2.433 152 L HA 0.210 4.551 4.340 0.001 0.000 0.275 152 L C 1.080 177.915 176.870 -0.058 0.000 1.128 152 L CA 0.670 55.447 54.840 -0.105 0.000 0.875 152 L CB 0.069 42.022 42.059 -0.176 0.000 1.171 152 L HN 0.705 nan 8.230 nan 0.000 0.463 153 E N 3.434 123.588 120.200 -0.076 0.000 2.307 153 E HA 0.318 4.669 4.350 0.001 0.000 0.195 153 E C 0.535 177.113 176.600 -0.038 0.000 0.975 153 E CA 0.401 56.789 56.400 -0.020 0.000 0.878 153 E CB 0.492 30.205 29.700 0.021 0.000 0.845 153 E HN 0.889 nan 8.360 nan 0.000 0.488 154 G N -0.296 108.454 108.800 -0.084 0.000 2.320 154 G HA2 0.212 4.173 3.960 0.001 0.000 0.296 154 G HA3 0.212 4.173 3.960 0.001 0.000 0.296 154 G C -1.969 172.888 174.900 -0.073 0.000 1.306 154 G CA -0.619 44.446 45.100 -0.059 0.000 0.836 154 G HN 0.070 nan 8.290 nan 0.000 0.517 155 C N 0.912 120.192 119.300 -0.034 0.000 2.346 155 C HA 0.778 5.239 4.460 0.001 0.000 0.326 155 C C 0.062 175.057 174.990 0.008 0.000 1.224 155 C CA -0.595 58.413 59.018 -0.018 0.000 1.408 155 C CB -0.538 27.194 27.740 -0.013 0.000 2.089 155 C HN 0.618 nan 8.230 nan 0.000 0.456 156 M N 5.647 125.261 119.600 0.024 0.000 2.063 156 M HA 0.306 4.787 4.480 0.001 0.000 0.348 156 M C 0.099 176.424 176.300 0.042 0.000 1.180 156 M CA 0.097 55.418 55.300 0.036 0.000 1.059 156 M CB 0.860 33.491 32.600 0.051 0.000 1.544 156 M HN 0.558 nan 8.290 nan 0.000 0.447 157 K N 3.597 124.014 120.400 0.029 0.000 2.412 157 K HA 0.033 4.354 4.320 0.001 0.000 0.284 157 K C -0.106 176.514 176.600 0.033 0.000 1.046 157 K CA 0.453 56.756 56.287 0.027 0.000 0.999 157 K CB 0.379 32.885 32.500 0.009 0.000 0.941 157 K HN 0.688 nan 8.250 nan 0.000 0.474 158 Q N 1.199 121.034 119.800 0.058 0.000 2.434 158 Q HA -0.282 4.059 4.340 0.001 0.000 0.299 158 Q C 0.431 176.505 176.000 0.122 0.000 1.286 158 Q CA 0.556 56.411 55.803 0.087 0.000 0.872 158 Q CB -1.442 27.303 28.738 0.012 0.000 1.193 158 Q HN 0.782 nan 8.270 nan 0.000 0.466 159 A N 0.057 122.955 122.820 0.130 0.000 2.016 159 A HA -0.036 4.284 4.320 0.001 0.000 0.217 159 A C 0.638 178.336 177.584 0.191 0.000 1.162 159 A CA 0.859 52.972 52.037 0.127 0.000 0.662 159 A CB 0.441 19.499 19.000 0.097 0.000 0.812 159 A HN 0.363 nan 8.150 nan 0.000 0.450 160 E N -1.091 119.253 120.200 0.239 0.000 2.246 160 E HA 0.308 4.659 4.350 0.001 0.000 0.266 160 E C -1.871 174.909 176.600 0.299 0.000 0.880 160 E CA -0.693 55.860 56.400 0.256 0.000 0.762 160 E CB 1.606 31.414 29.700 0.180 0.000 1.180 160 E HN 0.359 nan 8.360 nan 0.000 0.416 161 Y N 3.674 124.051 120.300 0.129 0.000 2.335 161 Y HA 0.393 4.944 4.550 0.001 0.000 0.331 161 Y C -1.115 174.829 175.900 0.073 0.000 1.094 161 Y CA -0.330 57.726 58.100 -0.073 0.000 1.253 161 Y CB 0.456 38.801 38.460 -0.191 0.000 1.203 161 Y HN 0.435 nan 8.280 nan 0.000 0.508 162 L N 6.015 127.022 121.223 -0.359 0.000 2.565 162 L HA 0.338 4.679 4.340 0.001 0.000 0.261 162 L C -0.794 175.900 176.870 -0.294 0.000 0.932 162 L CA -0.692 54.039 54.840 -0.182 0.000 0.878 162 L CB 1.661 43.651 42.059 -0.114 0.000 1.333 162 L HN 0.893 nan 8.230 nan 0.000 0.409 163 N N 4.010 122.609 118.700 -0.168 0.000 2.725 163 N HA -0.145 4.596 4.740 0.001 0.000 0.251 163 N C 0.864 176.238 175.510 -0.228 0.000 1.031 163 N CA 1.016 54.010 53.050 -0.094 0.000 0.720 163 N CB -0.944 37.500 38.487 -0.072 0.000 0.930 163 N HN 1.406 nan 8.380 nan 0.000 0.543 164 G N -1.523 106.990 108.800 -0.478 0.000 2.176 164 G HA2 -0.292 3.669 3.960 0.001 0.000 0.253 164 G HA3 -0.292 3.669 3.960 0.001 0.000 0.253 164 G C -0.331 174.327 174.900 -0.404 0.000 0.979 164 G CA 0.461 45.380 45.100 -0.301 0.000 0.641 164 G HN 0.605 nan 8.290 nan 0.000 0.530 165 D N -1.506 118.475 120.400 -0.698 0.000 2.596 165 D HA 0.583 5.224 4.640 0.001 0.000 0.262 165 D C -0.982 174.789 176.300 -0.882 0.000 1.210 165 D CA -0.605 53.032 54.000 -0.604 0.000 0.873 165 D CB 1.033 41.588 40.800 -0.409 0.000 1.408 165 D HN -0.015 nan 8.370 nan 0.000 0.441 166 Y N 0.796 120.849 120.300 -0.411 0.000 2.323 166 Y HA 0.383 4.934 4.550 0.001 0.000 0.331 166 Y C 0.371 175.977 175.900 -0.489 0.000 1.092 166 Y CA -0.295 57.627 58.100 -0.297 0.000 1.150 166 Y CB 1.200 39.617 38.460 -0.071 0.000 1.200 166 Y HN 0.120 nan 8.280 nan 0.000 0.472 167 H N 1.864 121.013 119.070 0.130 0.000 2.538 167 H HA 0.220 4.777 4.556 0.001 0.000 0.353 167 H C -1.003 174.372 175.328 0.078 0.000 1.109 167 H CA -1.082 55.006 56.048 0.066 0.000 1.192 167 H CB 1.581 31.349 29.762 0.011 0.000 1.555 167 H HN 0.645 nan 8.280 nan 0.000 0.518 168 D N 2.072 122.568 120.400 0.160 0.000 2.443 168 D HA 0.129 4.770 4.640 0.001 0.000 0.239 168 D C 0.030 176.397 176.300 0.113 0.000 1.136 168 D CA 0.121 54.187 54.000 0.110 0.000 0.879 168 D CB 1.306 42.152 40.800 0.076 0.000 1.195 168 D HN 0.102 nan 8.370 nan 0.000 0.443 169 V N 3.320 123.289 119.914 0.091 0.000 2.577 169 V HA 0.196 4.317 4.120 0.001 0.000 0.303 169 V C -0.011 176.118 176.094 0.058 0.000 1.042 169 V CA -1.044 61.309 62.300 0.088 0.000 0.872 169 V CB 1.848 33.731 31.823 0.100 0.000 0.998 169 V HN 0.395 nan 8.190 nan 0.000 0.423 170 N N 4.194 122.925 118.700 0.053 0.000 2.514 170 N HA 0.412 5.153 4.740 0.001 0.000 0.277 170 N C -0.496 174.997 175.510 -0.029 0.000 1.126 170 N CA -0.109 52.910 53.050 -0.052 0.000 0.978 170 N CB 1.560 39.988 38.487 -0.097 0.000 1.106 170 N HN 0.728 nan 8.380 nan 0.000 0.461 171 M N 3.076 122.605 119.600 -0.117 0.000 2.167 171 M HA 0.342 4.823 4.480 0.001 0.000 0.333 171 M C -1.679 174.554 176.300 -0.111 0.000 1.030 171 M CA -0.623 54.681 55.300 0.006 0.000 0.963 171 M CB 0.682 33.326 32.600 0.073 0.000 1.589 171 M HN 0.414 nan 8.290 nan 0.000 0.431 172 Y N 2.734 123.127 120.300 0.155 0.000 2.509 172 Y HA 0.853 5.404 4.550 0.002 0.000 0.341 172 Y C -0.129 175.966 175.900 0.324 0.000 1.038 172 Y CA -0.681 57.552 58.100 0.221 0.000 1.089 172 Y CB 2.212 40.799 38.460 0.213 0.000 1.241 172 Y HN 0.766 nan 8.280 nan 0.000 0.468 173 A N 2.203 125.322 122.820 0.497 0.000 2.556 173 A HA 0.892 5.212 4.320 0.001 0.000 0.294 173 A C -1.568 176.055 177.584 0.065 0.000 1.091 173 A CA -0.927 51.314 52.037 0.340 0.000 0.704 173 A CB 2.046 21.126 19.000 0.133 0.000 1.300 173 A HN 0.768 nan 8.150 nan 0.000 0.406 174 R N 1.305 121.672 120.500 -0.221 0.000 2.532 174 R HA 0.602 4.943 4.340 0.001 0.000 0.297 174 R C -1.634 174.615 176.300 -0.085 0.000 0.984 174 R CA -0.447 55.425 56.100 -0.380 0.000 0.884 174 R CB 0.947 30.608 30.300 -1.065 0.000 1.182 174 R HN 0.550 nan 8.270 nan 0.000 0.442 175 I N 6.611 127.153 120.570 -0.048 0.000 2.331 175 I HA 0.340 4.511 4.170 0.001 0.000 0.292 175 I C -0.107 176.030 176.117 0.033 0.000 0.998 175 I CA -0.658 60.643 61.300 0.002 0.000 1.267 175 I CB 1.255 39.244 38.000 -0.019 0.000 1.386 175 I HN 0.656 nan 8.210 nan 0.000 0.476 176 I N 5.769 126.404 120.570 0.109 0.000 2.420 176 I HA 0.170 4.341 4.170 0.001 0.000 0.282 176 I C -0.137 176.026 176.117 0.076 0.000 1.019 176 I CA -0.872 60.489 61.300 0.101 0.000 1.130 176 I CB 1.377 39.474 38.000 0.161 0.000 1.262 176 I HN 0.505 nan 8.210 nan 0.000 0.454 177 D N 0.000 120.418 120.400 0.031 0.000 6.856 177 D HA 0.000 4.641 4.640 0.001 0.000 0.175 177 D CA 0.000 54.008 54.000 0.014 0.000 0.868 177 D CB 0.000 40.800 40.800 0.000 0.000 0.688 177 D HN 0.000 nan 8.370 nan 0.000 0.683