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 2vp4_1_D DATA FIRST_RESID 12 DATA SEQUENCE TKYAEGTQPF TVLIEGNIGS GKTTYLNHFE KYKNDICLLT EPVEKWRNVN DATA SEQUENCE GVNLLELMYK DPKKWAMPFQ SYVTLTMLQS HTAPTNKKLK IMERSIFSAR DATA SEQUENCE YCFVENMRRN GSLEQGMYNT LEEWYKFIEE SIHVQADLII YLRTSPEVAY DATA SEQUENCE ERIRQRARSE ESCVPLKYLQ ELHELHEDWL IHQRRPQSCK VLVLDADLN 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 12 T HA 0.000 nan 4.350 nan 0.000 0.228 12 T C 0.000 174.703 174.700 0.005 0.000 1.109 12 T CA 0.000 62.094 62.100 -0.011 0.000 1.349 12 T CB 0.000 68.856 68.868 -0.021 0.000 0.612 13 K N 0.873 121.276 120.400 0.005 0.000 2.098 13 K HA 0.450 4.748 4.320 -0.037 0.000 0.257 13 K C -0.504 176.147 176.600 0.086 0.000 0.999 13 K CA -0.935 55.379 56.287 0.044 0.000 0.924 13 K CB 0.732 33.268 32.500 0.060 0.000 1.028 13 K HN 0.655 nan 8.250 nan 0.000 0.466 14 Y N 1.039 121.342 120.300 0.006 0.000 2.620 14 Y HA 0.050 4.578 4.550 -0.037 0.000 0.330 14 Y C 0.848 176.785 175.900 0.062 0.000 1.186 14 Y CA 1.246 59.361 58.100 0.024 0.000 1.467 14 Y CB 0.141 38.615 38.460 0.022 0.000 1.262 14 Y HN 0.857 nan 8.280 nan 0.000 0.550 15 A N 3.297 125.768 122.820 -0.582 0.000 3.384 15 A HA -0.313 3.984 4.320 -0.037 0.000 0.260 15 A C 0.611 178.107 177.584 -0.147 0.000 1.168 15 A CA 0.837 52.632 52.037 -0.402 0.000 1.253 15 A CB -2.469 16.352 19.000 -0.298 0.000 1.122 15 A HN 0.812 nan 8.150 nan 0.000 0.934 16 E N -0.377 119.712 120.200 -0.185 0.000 2.415 16 E HA 0.373 4.701 4.350 -0.037 0.000 0.263 16 E C 1.452 177.878 176.600 -0.291 0.000 0.995 16 E CA 1.330 57.490 56.400 -0.401 0.000 0.915 16 E CB -0.099 29.439 29.700 -0.270 0.000 0.951 16 E HN 1.863 nan 8.360 nan 0.000 0.449 17 G N 3.137 111.736 108.800 -0.334 0.000 2.162 17 G HA2 -0.349 3.588 3.960 -0.037 0.000 0.260 17 G HA3 -0.349 3.588 3.960 -0.037 0.000 0.260 17 G C 0.805 175.646 174.900 -0.097 0.000 0.976 17 G CA 0.907 45.907 45.100 -0.167 0.000 0.655 17 G HN 0.751 nan 8.290 nan 0.000 0.533 18 T N -3.117 111.382 114.554 -0.091 0.000 3.054 18 T HA 0.479 4.807 4.350 -0.037 0.000 0.255 18 T C 0.581 175.278 174.700 -0.004 0.000 1.035 18 T CA 0.528 62.597 62.100 -0.051 0.000 0.941 18 T CB 0.517 69.332 68.868 -0.088 0.000 1.026 18 T HN 0.256 nan 8.240 nan 0.000 0.533 19 Q N 2.533 122.353 119.800 0.032 0.000 2.337 19 Q HA 0.514 4.832 4.340 -0.037 0.000 0.266 19 Q C -2.565 173.483 176.000 0.081 0.000 1.023 19 Q CA -2.103 53.745 55.803 0.075 0.000 0.829 19 Q CB 2.378 31.202 28.738 0.142 0.000 1.306 19 Q HN 0.308 nan 8.270 nan 0.000 0.449 20 P HA 0.232 nan 4.420 nan 0.000 0.282 20 P C -0.313 177.074 177.300 0.145 0.000 1.287 20 P CA -0.649 62.518 63.100 0.112 0.000 0.792 20 P CB 0.606 32.370 31.700 0.107 0.000 1.163 21 F N 0.601 120.572 119.950 0.036 0.000 2.623 21 F HA 0.029 4.534 4.527 -0.036 0.000 0.386 21 F C 0.047 175.868 175.800 0.035 0.000 1.068 21 F CA 1.394 59.415 58.000 0.035 0.000 1.265 21 F CB 0.052 39.067 39.000 0.025 0.000 1.026 21 F HN 0.107 nan 8.300 nan 0.000 0.568 22 T N 5.964 120.388 114.554 -0.216 0.000 2.848 22 T HA 0.565 4.892 4.350 -0.037 0.000 0.285 22 T C -0.949 173.690 174.700 -0.102 0.000 0.995 22 T CA -0.647 61.418 62.100 -0.058 0.000 0.970 22 T CB 1.604 70.462 68.868 -0.017 0.000 0.976 22 T HN 0.333 nan 8.240 nan 0.000 0.441 23 V N 4.356 124.289 119.914 0.031 0.000 2.555 23 V HA 0.555 4.653 4.120 -0.037 0.000 0.302 23 V C -0.559 175.566 176.094 0.052 0.000 1.038 23 V CA -0.897 61.432 62.300 0.049 0.000 0.887 23 V CB 1.648 33.535 31.823 0.107 0.000 0.991 23 V HN 0.709 nan 8.190 nan 0.000 0.434 24 L N 5.283 126.549 121.223 0.071 0.000 2.313 24 L HA 0.574 4.892 4.340 -0.037 0.000 0.283 24 L C -0.809 176.117 176.870 0.093 0.000 1.013 24 L CA -0.659 54.249 54.840 0.114 0.000 0.816 24 L CB 1.718 43.896 42.059 0.199 0.000 1.236 24 L HN 0.385 nan 8.230 nan 0.000 0.419 25 I N 3.106 123.734 120.570 0.095 0.000 2.304 25 I HA 0.369 4.517 4.170 -0.037 0.000 0.291 25 I C 0.277 176.475 176.117 0.135 0.000 1.018 25 I CA -0.161 61.189 61.300 0.082 0.000 1.260 25 I CB 0.801 38.855 38.000 0.090 0.000 1.390 25 I HN 0.607 nan 8.210 nan 0.000 0.475 26 E N 3.713 123.996 120.200 0.138 0.000 2.299 26 E HA 0.868 5.195 4.350 -0.037 0.000 0.265 26 E C -0.128 176.633 176.600 0.268 0.000 0.911 26 E CA -0.689 55.851 56.400 0.232 0.000 0.789 26 E CB 3.152 32.968 29.700 0.193 0.000 1.246 26 E HN 0.803 nan 8.360 nan 0.000 0.427 27 G N 1.271 110.249 108.800 0.297 0.000 2.328 27 G HA2 0.004 3.942 3.960 -0.037 0.000 0.299 27 G HA3 0.004 3.942 3.960 -0.037 0.000 0.299 27 G C -0.792 174.044 174.900 -0.107 0.000 1.435 27 G CA -0.932 44.273 45.100 0.175 0.000 0.865 27 G HN 0.319 nan 8.290 nan 0.000 0.601 28 N N -0.729 117.830 118.700 -0.236 0.000 2.297 28 N HA 0.167 4.884 4.740 -0.037 0.000 0.232 28 N C 1.022 176.596 175.510 0.106 0.000 1.311 28 N CA -0.217 52.727 53.050 -0.177 0.000 0.897 28 N CB 0.175 38.641 38.487 -0.035 0.000 1.137 28 N HN 0.465 nan 8.380 nan 0.000 0.449 29 I N 0.536 121.241 120.570 0.225 0.000 2.752 29 I HA -0.033 4.114 4.170 -0.037 0.000 0.289 29 I C 1.591 177.816 176.117 0.180 0.000 1.197 29 I CA 0.712 62.175 61.300 0.272 0.000 1.432 29 I CB -0.160 38.047 38.000 0.346 0.000 1.359 29 I HN 0.758 nan 8.210 nan 0.000 0.571 30 G N 3.996 112.889 108.800 0.155 0.000 2.153 30 G HA2 -0.317 3.621 3.960 -0.037 0.000 0.252 30 G HA3 -0.317 3.621 3.960 -0.037 0.000 0.252 30 G C 0.880 175.834 174.900 0.090 0.000 0.994 30 G CA 0.593 45.758 45.100 0.108 0.000 0.698 30 G HN 0.809 nan 8.290 nan 0.000 0.521 31 S N -0.827 114.929 115.700 0.094 0.000 2.522 31 S HA 0.405 4.853 4.470 -0.037 0.000 0.227 31 S C 1.950 176.590 174.600 0.066 0.000 0.986 31 S CA 1.131 59.372 58.200 0.070 0.000 0.929 31 S CB 0.265 63.503 63.200 0.063 0.000 0.769 31 S HN 2.340 nan 8.310 nan 0.000 0.529 32 G N 1.452 110.300 108.800 0.081 0.000 2.207 32 G HA2 -0.200 3.738 3.960 -0.037 0.000 0.216 32 G HA3 -0.200 3.738 3.960 -0.037 0.000 0.216 32 G C 0.452 175.418 174.900 0.109 0.000 1.053 32 G CA 0.181 45.334 45.100 0.088 0.000 0.764 32 G HN 0.486 nan 8.290 nan 0.000 0.495 33 K N -0.693 119.771 120.400 0.107 0.000 2.062 33 K HA -0.015 4.283 4.320 -0.037 0.000 0.205 33 K C 2.568 179.247 176.600 0.133 0.000 1.051 33 K CA 1.701 58.063 56.287 0.126 0.000 0.941 33 K CB -0.163 32.410 32.500 0.123 0.000 0.719 33 K HN 0.326 nan 8.250 nan 0.000 0.440 34 T N 0.886 115.491 114.554 0.085 0.000 2.777 34 T HA -0.105 4.222 4.350 -0.037 0.000 0.266 34 T C 1.949 176.661 174.700 0.020 0.000 1.040 34 T CA 1.671 63.802 62.100 0.051 0.000 1.141 34 T CB -0.357 68.528 68.868 0.028 0.000 0.868 34 T HN 0.242 nan 8.240 nan 0.000 0.444 35 T N 1.123 115.685 114.554 0.013 0.000 2.665 35 T HA -0.160 4.168 4.350 -0.037 0.000 0.268 35 T C 1.611 176.129 174.700 -0.303 0.000 1.035 35 T CA 1.486 63.542 62.100 -0.073 0.000 1.151 35 T CB -0.602 68.275 68.868 0.016 0.000 0.862 35 T HN 0.454 nan 8.240 nan 0.000 0.438 36 Y N 1.316 121.492 120.300 -0.207 0.000 2.128 36 Y HA -0.096 4.431 4.550 -0.037 0.000 0.284 36 Y C 2.088 177.966 175.900 -0.035 0.000 1.154 36 Y CA 1.214 59.214 58.100 -0.165 0.000 1.149 36 Y CB -0.417 38.069 38.460 0.043 0.000 0.976 36 Y HN 0.112 nan 8.280 nan 0.000 0.505 37 L N 0.144 121.472 121.223 0.174 0.000 2.201 37 L HA -0.219 4.098 4.340 -0.037 0.000 0.212 37 L C 2.002 178.977 176.870 0.174 0.000 1.105 37 L CA 0.863 55.840 54.840 0.228 0.000 0.775 37 L CB -0.528 41.612 42.059 0.134 0.000 0.913 37 L HN 0.246 nan 8.230 nan 0.000 0.440 38 N N -0.145 118.542 118.700 -0.021 0.000 2.205 38 N HA -0.205 4.513 4.740 -0.037 0.000 0.186 38 N C 1.442 176.991 175.510 0.066 0.000 1.015 38 N CA 1.299 54.346 53.050 -0.005 0.000 0.862 38 N CB -0.355 38.107 38.487 -0.042 0.000 0.986 38 N HN 0.545 nan 8.380 nan 0.000 0.429 39 H N -2.194 116.859 119.070 -0.028 0.000 2.556 39 H HA 0.068 4.602 4.556 -0.037 0.000 0.268 39 H C 0.522 175.660 175.328 -0.316 0.000 0.996 39 H CA 0.028 55.948 56.048 -0.213 0.000 1.157 39 H CB -0.034 29.509 29.762 -0.365 0.000 1.355 39 H HN 0.202 nan 8.280 nan 0.000 0.597 40 F N -0.098 119.888 119.950 0.061 0.000 2.704 40 F HA 0.129 4.633 4.527 -0.037 0.000 0.304 40 F C 1.740 177.588 175.800 0.081 0.000 1.094 40 F CA -0.110 57.958 58.000 0.114 0.000 1.275 40 F CB 0.433 39.487 39.000 0.089 0.000 1.073 40 F HN 0.078 nan 8.300 nan 0.000 0.586 41 E N 1.475 121.772 120.200 0.161 0.000 2.070 41 E HA -0.272 4.056 4.350 -0.037 0.000 0.197 41 E C 1.943 178.538 176.600 -0.009 0.000 1.004 41 E CA 1.820 58.264 56.400 0.074 0.000 0.805 41 E CB -0.239 29.482 29.700 0.036 0.000 0.744 41 E HN 0.474 nan 8.360 nan 0.000 0.451 42 K N -0.008 120.308 120.400 -0.139 0.000 2.442 42 K HA -0.172 4.126 4.320 -0.037 0.000 0.199 42 K C 0.583 176.906 176.600 -0.462 0.000 1.044 42 K CA 1.344 57.427 56.287 -0.340 0.000 0.941 42 K CB -0.175 32.021 32.500 -0.506 0.000 0.759 42 K HN 0.295 nan 8.250 nan 0.000 0.472 43 Y N 0.743 121.081 120.300 0.062 0.000 2.720 43 Y HA 0.283 4.811 4.550 -0.037 0.000 0.268 43 Y C 1.190 177.137 175.900 0.079 0.000 1.142 43 Y CA -0.797 57.346 58.100 0.073 0.000 1.193 43 Y CB 0.663 39.183 38.460 0.100 0.000 1.176 43 Y HN -0.083 nan 8.280 nan 0.000 0.542 44 K N 0.533 121.021 120.400 0.147 0.000 2.218 44 K HA -0.208 4.090 4.320 -0.037 0.000 0.205 44 K C 0.785 177.441 176.600 0.093 0.000 1.046 44 K CA 1.751 58.102 56.287 0.106 0.000 0.933 44 K CB -0.082 32.454 32.500 0.059 0.000 0.728 44 K HN 0.592 nan 8.250 nan 0.000 0.454 45 N N 0.222 118.981 118.700 0.097 0.000 2.446 45 N HA -0.073 4.645 4.740 -0.037 0.000 0.179 45 N C 0.682 176.243 175.510 0.085 0.000 1.054 45 N CA 0.651 53.748 53.050 0.078 0.000 0.905 45 N CB 0.294 38.820 38.487 0.065 0.000 0.973 45 N HN 0.112 nan 8.380 nan 0.000 0.448 46 D N -0.055 120.415 120.400 0.117 0.000 2.392 46 D HA 0.191 4.808 4.640 -0.037 0.000 0.206 46 D C 0.093 176.444 176.300 0.084 0.000 1.046 46 D CA 0.437 54.493 54.000 0.093 0.000 0.865 46 D CB 1.145 42.001 40.800 0.093 0.000 0.969 46 D HN 0.219 nan 8.370 nan 0.000 0.509 47 I N 0.481 121.114 120.570 0.105 0.000 2.533 47 I HA 0.187 4.335 4.170 -0.037 0.000 0.290 47 I C -0.411 175.745 176.117 0.066 0.000 1.056 47 I CA -0.992 60.360 61.300 0.086 0.000 1.057 47 I CB 2.852 40.917 38.000 0.109 0.000 1.240 47 I HN -0.181 nan 8.210 nan 0.000 0.423 48 C N 7.878 127.205 119.300 0.046 0.000 2.520 48 C HA 0.439 4.877 4.460 -0.037 0.000 0.369 48 C C 0.107 175.105 174.990 0.014 0.000 1.244 48 C CA -0.338 58.699 59.018 0.031 0.000 1.677 48 C CB -1.467 26.290 27.740 0.029 0.000 2.324 48 C HN 0.572 nan 8.230 nan 0.000 0.557 49 L N 7.440 128.672 121.223 0.015 0.000 2.280 49 L HA 0.502 4.819 4.340 -0.037 0.000 0.287 49 L C -0.371 176.493 176.870 -0.011 0.000 1.023 49 L CA -0.260 54.579 54.840 -0.001 0.000 0.819 49 L CB 1.021 43.095 42.059 0.026 0.000 1.212 49 L HN 0.515 nan 8.230 nan 0.000 0.420 50 L N 4.067 125.273 121.223 -0.028 0.000 2.366 50 L HA 0.476 4.794 4.340 -0.037 0.000 0.266 50 L C 0.178 177.017 176.870 -0.051 0.000 1.010 50 L CA -0.272 54.542 54.840 -0.044 0.000 0.879 50 L CB 1.496 43.519 42.059 -0.061 0.000 1.228 50 L HN 0.622 nan 8.230 nan 0.000 0.439 51 T N -1.651 112.873 114.554 -0.050 0.000 2.930 51 T HA 0.452 4.779 4.350 -0.037 0.000 0.290 51 T C 0.146 174.794 174.700 -0.087 0.000 1.052 51 T CA -0.631 61.442 62.100 -0.046 0.000 1.017 51 T CB 1.990 70.851 68.868 -0.013 0.000 1.137 51 T HN 0.606 nan 8.240 nan 0.000 0.511 52 E N 1.320 121.464 120.200 -0.093 0.000 2.230 52 E HA -0.123 4.205 4.350 -0.037 0.000 0.206 52 E C -1.567 174.859 176.600 -0.292 0.000 1.309 52 E CA 0.290 56.603 56.400 -0.146 0.000 0.697 52 E CB -0.385 29.258 29.700 -0.096 0.000 1.146 52 E HN 0.640 nan 8.360 nan 0.000 0.363 53 P HA -0.165 nan 4.420 nan 0.000 0.222 53 P C 1.380 177.827 177.300 -1.422 0.000 1.147 53 P CA 0.876 63.510 63.100 -0.776 0.000 0.790 53 P CB 0.114 31.407 31.700 -0.680 0.000 0.780 54 V N 0.886 120.106 119.914 -1.156 0.000 2.546 54 V HA -0.217 3.881 4.120 -0.037 0.000 0.254 54 V C 2.320 178.204 176.094 -0.350 0.000 1.076 54 V CA 2.033 63.904 62.300 -0.715 0.000 1.087 54 V CB -0.924 30.831 31.823 -0.114 0.000 0.674 54 V HN 0.009 nan 8.190 nan 0.000 0.470 55 E N 0.007 120.018 120.200 -0.316 0.000 2.204 55 E HA -0.192 4.136 4.350 -0.037 0.000 0.194 55 E C 2.188 178.722 176.600 -0.111 0.000 0.989 55 E CA 1.154 57.464 56.400 -0.150 0.000 0.824 55 E CB -0.186 29.443 29.700 -0.118 0.000 0.756 55 E HN 0.654 nan 8.360 nan 0.000 0.477 56 K N -0.382 119.889 120.400 -0.214 0.000 2.062 56 K HA -0.079 4.218 4.320 -0.037 0.000 0.205 56 K C 1.960 178.705 176.600 0.241 0.000 1.051 56 K CA 0.895 57.175 56.287 -0.013 0.000 0.941 56 K CB -0.072 32.403 32.500 -0.041 0.000 0.719 56 K HN 0.153 nan 8.250 nan 0.000 0.440 57 W N 1.395 122.818 121.300 0.205 0.000 2.392 57 W HA -0.038 4.604 4.660 -0.029 0.000 0.279 57 W C 1.505 178.123 176.519 0.165 0.000 1.225 57 W CA 0.528 58.020 57.345 0.246 0.000 1.233 57 W CB -0.611 29.028 29.460 0.300 0.000 1.122 57 W HN 0.077 nan 8.180 nan 0.000 0.561 58 R N -0.136 120.530 120.500 0.276 0.000 2.275 58 R HA -0.029 4.288 4.340 -0.037 0.000 0.199 58 R C 0.240 176.585 176.300 0.075 0.000 0.989 58 R CA 0.488 56.681 56.100 0.155 0.000 1.016 58 R CB -0.221 30.142 30.300 0.106 0.000 0.918 58 R HN -0.112 nan 8.270 nan 0.000 0.473 59 N N 0.068 118.809 118.700 0.068 0.000 2.732 59 N HA 0.055 4.773 4.740 -0.037 0.000 0.247 59 N C -1.842 173.675 175.510 0.011 0.000 1.305 59 N CA -0.249 52.814 53.050 0.021 0.000 0.762 59 N CB 1.384 39.880 38.487 0.014 0.000 1.361 59 N HN -0.239 nan 8.380 nan 0.000 0.545 60 V N 3.469 123.353 119.914 -0.049 0.000 2.294 60 V HA 0.365 4.463 4.120 -0.037 0.000 0.272 60 V C 0.435 176.486 176.094 -0.073 0.000 1.027 60 V CA -0.845 61.388 62.300 -0.113 0.000 0.823 60 V CB 0.628 32.230 31.823 -0.369 0.000 1.030 60 V HN 0.696 nan 8.190 nan 0.000 0.457 61 N N 4.244 122.928 118.700 -0.027 0.000 2.666 61 N HA -0.264 4.454 4.740 -0.037 0.000 0.248 61 N C 1.221 176.718 175.510 -0.022 0.000 1.118 61 N CA 1.506 54.546 53.050 -0.016 0.000 0.722 61 N CB -0.928 37.551 38.487 -0.013 0.000 1.050 61 N HN 1.386 nan 8.380 nan 0.000 0.550 62 G N -2.973 105.812 108.800 -0.025 0.000 2.231 62 G HA2 -0.249 3.688 3.960 -0.037 0.000 0.206 62 G HA3 -0.249 3.688 3.960 -0.037 0.000 0.206 62 G C -0.111 174.764 174.900 -0.042 0.000 0.996 62 G CA 0.049 45.133 45.100 -0.027 0.000 0.645 62 G HN 0.363 nan 8.290 nan 0.000 0.498 63 V N 1.845 121.724 119.914 -0.060 0.000 2.465 63 V HA 0.522 4.620 4.120 -0.037 0.000 0.279 63 V C 0.253 176.294 176.094 -0.087 0.000 1.045 63 V CA -0.811 61.435 62.300 -0.091 0.000 0.938 63 V CB 1.684 33.443 31.823 -0.106 0.000 0.986 63 V HN 0.314 nan 8.190 nan 0.000 0.467 64 N N 4.416 123.054 118.700 -0.104 0.000 2.767 64 N HA 0.269 4.987 4.740 -0.037 0.000 0.238 64 N C 0.790 176.242 175.510 -0.097 0.000 1.083 64 N CA -0.064 52.950 53.050 -0.060 0.000 0.964 64 N CB 0.703 39.161 38.487 -0.049 0.000 1.252 64 N HN 0.680 nan 8.380 nan 0.000 0.512 65 L N 1.853 123.073 121.223 -0.006 0.000 2.083 65 L HA -0.163 4.155 4.340 -0.037 0.000 0.209 65 L C 2.012 178.916 176.870 0.057 0.000 1.083 65 L CA 0.653 55.528 54.840 0.060 0.000 0.752 65 L CB -0.214 41.999 42.059 0.256 0.000 0.899 65 L HN 0.416 nan 8.230 nan 0.000 0.433 66 L N 0.333 121.636 121.223 0.133 0.000 2.012 66 L HA -0.261 4.057 4.340 -0.037 0.000 0.210 66 L C 2.515 179.320 176.870 -0.109 0.000 1.073 66 L CA 1.945 56.722 54.840 -0.104 0.000 0.748 66 L CB -0.478 41.710 42.059 0.215 0.000 0.891 66 L HN 0.267 nan 8.230 nan 0.000 0.431 67 E N -0.663 119.527 120.200 -0.016 0.000 2.058 67 E HA -0.246 4.082 4.350 -0.037 0.000 0.194 67 E C 2.249 178.784 176.600 -0.109 0.000 0.997 67 E CA 1.693 58.081 56.400 -0.020 0.000 0.801 67 E CB -0.248 29.423 29.700 -0.047 0.000 0.746 67 E HN 0.584 nan 8.360 nan 0.000 0.450 68 L N 0.576 121.646 121.223 -0.255 0.000 2.046 68 L HA -0.212 4.106 4.340 -0.037 0.000 0.208 68 L C 2.856 179.610 176.870 -0.192 0.000 1.077 68 L CA 1.128 55.715 54.840 -0.422 0.000 0.747 68 L CB -0.508 40.944 42.059 -1.013 0.000 0.896 68 L HN 0.396 nan 8.230 nan 0.000 0.432 69 M N -0.644 118.838 119.600 -0.197 0.000 2.065 69 M HA -0.288 4.170 4.480 -0.037 0.000 0.259 69 M C 2.396 178.550 176.300 -0.242 0.000 1.069 69 M CA 2.161 57.315 55.300 -0.243 0.000 1.110 69 M CB -0.587 31.575 32.600 -0.731 0.000 1.328 69 M HN 0.159 nan 8.290 nan 0.000 0.405 70 Y N 0.585 120.773 120.300 -0.187 0.000 2.181 70 Y HA -0.227 4.303 4.550 -0.033 0.000 0.288 70 Y C 2.499 178.346 175.900 -0.089 0.000 1.146 70 Y CA 1.559 59.575 58.100 -0.140 0.000 1.164 70 Y CB -0.178 38.202 38.460 -0.132 0.000 0.982 70 Y HN 0.302 nan 8.280 nan 0.000 0.515 71 K N -0.857 119.583 120.400 0.066 0.000 2.057 71 K HA -0.155 4.143 4.320 -0.037 0.000 0.206 71 K C 0.150 176.779 176.600 0.049 0.000 1.050 71 K CA 1.525 57.831 56.287 0.032 0.000 0.935 71 K CB 0.014 32.506 32.500 -0.013 0.000 0.715 71 K HN 0.051 nan 8.250 nan 0.000 0.439 72 D N -0.863 119.583 120.400 0.075 0.000 2.735 72 D HA 0.158 4.776 4.640 -0.037 0.000 0.291 72 D C -2.297 174.097 176.300 0.157 0.000 1.205 72 D CA -2.101 51.983 54.000 0.140 0.000 0.777 72 D CB 1.058 42.004 40.800 0.242 0.000 1.234 72 D HN -0.195 nan 8.370 nan 0.000 0.520 73 P HA -0.112 nan 4.420 nan 0.000 0.216 73 P C 1.228 178.565 177.300 0.061 0.000 1.150 73 P CA 0.969 64.096 63.100 0.046 0.000 0.837 73 P CB 0.418 32.118 31.700 0.000 0.000 0.786 74 K N -0.257 120.172 120.400 0.049 0.000 2.209 74 K HA -0.150 4.147 4.320 -0.037 0.000 0.204 74 K C 2.147 178.740 176.600 -0.012 0.000 1.048 74 K CA 1.156 57.457 56.287 0.024 0.000 0.940 74 K CB -0.130 32.382 32.500 0.020 0.000 0.729 74 K HN 0.127 nan 8.250 nan 0.000 0.451 75 K N -0.868 119.523 120.400 -0.015 0.000 2.202 75 K HA -0.050 4.248 4.320 -0.037 0.000 0.201 75 K C 1.004 177.402 176.600 -0.337 0.000 1.051 75 K CA 0.603 56.774 56.287 -0.193 0.000 0.977 75 K CB 0.242 32.620 32.500 -0.203 0.000 0.792 75 K HN 0.128 nan 8.250 nan 0.000 0.469 76 W N -0.259 121.034 121.300 -0.011 0.000 2.998 76 W HA 0.326 4.992 4.660 0.011 0.000 0.336 76 W C 1.689 178.216 176.519 0.013 0.000 1.112 76 W CA 0.046 57.387 57.345 -0.007 0.000 1.682 76 W CB 0.557 30.001 29.460 -0.026 0.000 1.065 76 W HN 0.079 nan 8.180 nan 0.000 0.570 77 A N 0.440 123.356 122.820 0.159 0.000 1.902 77 A HA -0.202 4.096 4.320 -0.037 0.000 0.217 77 A C 2.014 179.692 177.584 0.156 0.000 1.181 77 A CA 1.474 53.594 52.037 0.140 0.000 0.623 77 A CB -0.581 18.470 19.000 0.085 0.000 0.818 77 A HN 0.193 nan 8.150 nan 0.000 0.443 78 M N 0.092 119.737 119.600 0.075 0.000 2.059 78 M HA -0.069 4.388 4.480 -0.037 0.000 0.259 78 M C -0.866 175.440 176.300 0.010 0.000 1.072 78 M CA 1.989 57.305 55.300 0.028 0.000 1.117 78 M CB -1.533 31.057 32.600 -0.017 0.000 1.320 78 M HN 0.202 nan 8.290 nan 0.000 0.408 79 P HA -0.174 nan 4.420 nan 0.000 0.218 79 P C 1.680 179.045 177.300 0.107 0.000 1.149 79 P CA 1.243 64.364 63.100 0.036 0.000 0.817 79 P CB -0.586 31.139 31.700 0.042 0.000 0.785 80 F N 1.672 121.647 119.950 0.041 0.000 2.046 80 F HA -0.206 4.295 4.527 -0.044 0.000 0.297 80 F C 2.299 178.015 175.800 -0.139 0.000 1.123 80 F CA 1.831 59.813 58.000 -0.030 0.000 1.199 80 F CB -0.917 38.051 39.000 -0.054 0.000 0.972 80 F HN -0.207 nan 8.300 nan 0.000 0.474 81 Q N -0.160 119.551 119.800 -0.149 0.000 2.170 81 Q HA -0.171 4.147 4.340 -0.037 0.000 0.203 81 Q C 2.536 178.339 176.000 -0.329 0.000 0.976 81 Q CA 1.475 57.099 55.803 -0.297 0.000 0.858 81 Q CB -0.981 27.737 28.738 -0.034 0.000 0.907 81 Q HN 0.487 nan 8.270 nan 0.000 0.433 82 S N -0.386 115.166 115.700 -0.247 0.000 2.368 82 S HA -0.151 4.296 4.470 -0.037 0.000 0.224 82 S C 1.822 176.256 174.600 -0.276 0.000 1.029 82 S CA 0.631 58.652 58.200 -0.298 0.000 0.988 82 S CB -0.210 62.834 63.200 -0.261 0.000 0.838 82 S HN 0.442 nan 8.310 nan 0.000 0.462 83 Y N 1.927 122.017 120.300 -0.350 0.000 2.242 83 Y HA -0.045 4.482 4.550 -0.039 0.000 0.291 83 Y C 2.192 177.856 175.900 -0.393 0.000 1.137 83 Y CA 1.369 59.282 58.100 -0.313 0.000 1.181 83 Y CB -0.517 37.810 38.460 -0.222 0.000 0.989 83 Y HN 0.116 nan 8.280 nan 0.000 0.527 84 V N -0.660 118.817 119.914 -0.729 0.000 2.295 84 V HA -0.343 3.755 4.120 -0.037 0.000 0.246 84 V C 2.256 178.095 176.094 -0.426 0.000 1.049 84 V CA 2.446 64.230 62.300 -0.860 0.000 1.024 84 V CB -1.179 29.885 31.823 -1.265 0.000 0.648 84 V HN 0.438 nan 8.190 nan 0.000 0.447 85 T N 0.635 114.974 114.554 -0.358 0.000 2.699 85 T HA -0.244 4.084 4.350 -0.037 0.000 0.268 85 T C 1.879 176.446 174.700 -0.222 0.000 1.036 85 T CA 2.045 64.017 62.100 -0.213 0.000 1.147 85 T CB -0.403 68.335 68.868 -0.217 0.000 0.862 85 T HN 0.308 nan 8.240 nan 0.000 0.446 86 L N 1.738 122.770 121.223 -0.318 0.000 2.017 86 L HA -0.104 4.214 4.340 -0.037 0.000 0.208 86 L C 2.757 179.469 176.870 -0.263 0.000 1.073 86 L CA 2.485 57.145 54.840 -0.299 0.000 0.745 86 L CB -1.471 40.369 42.059 -0.365 0.000 0.894 86 L HN 0.461 nan 8.230 nan 0.000 0.432 87 T N -3.495 110.854 114.554 -0.341 0.000 2.788 87 T HA -0.203 4.125 4.350 -0.037 0.000 0.268 87 T C 1.894 176.521 174.700 -0.123 0.000 1.044 87 T CA 1.543 63.514 62.100 -0.215 0.000 1.139 87 T CB -0.428 68.396 68.868 -0.073 0.000 0.867 87 T HN 0.222 nan 8.240 nan 0.000 0.454 88 M N 0.619 120.157 119.600 -0.104 0.000 2.099 88 M HA 0.130 4.588 4.480 -0.037 0.000 0.262 88 M C 2.305 178.534 176.300 -0.118 0.000 1.067 88 M CA 0.967 56.178 55.300 -0.148 0.000 1.124 88 M CB -1.527 31.030 32.600 -0.072 0.000 1.353 88 M HN 0.249 nan 8.290 nan 0.000 0.410 89 L N 0.660 121.887 121.223 0.006 0.000 2.042 89 L HA -0.210 4.107 4.340 -0.037 0.000 0.210 89 L C 2.549 179.447 176.870 0.047 0.000 1.076 89 L CA 1.837 56.720 54.840 0.071 0.000 0.749 89 L CB -1.256 40.815 42.059 0.020 0.000 0.893 89 L HN 0.426 nan 8.230 nan 0.000 0.432 90 Q N -1.552 118.235 119.800 -0.021 0.000 2.061 90 Q HA -0.209 4.109 4.340 -0.037 0.000 0.204 90 Q C 2.326 178.314 176.000 -0.019 0.000 0.984 90 Q CA 1.981 57.777 55.803 -0.012 0.000 0.846 90 Q CB -0.232 28.475 28.738 -0.052 0.000 0.902 90 Q HN 0.444 nan 8.270 nan 0.000 0.421 91 S N -0.362 115.283 115.700 -0.091 0.000 2.368 91 S HA -0.120 4.327 4.470 -0.037 0.000 0.224 91 S C 1.679 176.215 174.600 -0.107 0.000 1.029 91 S CA 0.716 58.839 58.200 -0.128 0.000 0.988 91 S CB -0.228 62.845 63.200 -0.211 0.000 0.838 91 S HN 0.416 nan 8.310 nan 0.000 0.462 92 H N 1.221 120.278 119.070 -0.023 0.000 2.422 92 H HA -0.046 4.488 4.556 -0.038 0.000 0.298 92 H C 2.399 177.718 175.328 -0.014 0.000 1.098 92 H CA 1.836 57.865 56.048 -0.032 0.000 1.315 92 H CB -0.553 29.166 29.762 -0.070 0.000 1.382 92 H HN 0.568 nan 8.280 nan 0.000 0.523 93 T N -2.273 112.360 114.554 0.131 0.000 3.069 93 T HA 0.452 4.780 4.350 -0.037 0.000 0.252 93 T C 1.004 175.734 174.700 0.050 0.000 1.053 93 T CA 0.173 62.326 62.100 0.089 0.000 0.964 93 T CB -0.026 68.967 68.868 0.208 0.000 1.005 93 T HN 0.333 nan 8.240 nan 0.000 0.532 94 A N 4.174 127.024 122.820 0.050 0.000 2.566 94 A HA 0.416 4.713 4.320 -0.037 0.000 0.245 94 A C -2.009 175.588 177.584 0.021 0.000 1.056 94 A CA -0.943 51.114 52.037 0.034 0.000 0.757 94 A CB -0.256 18.753 19.000 0.015 0.000 0.979 94 A HN 0.390 nan 8.150 nan 0.000 0.508 95 P HA 0.323 nan 4.420 nan 0.000 0.275 95 P C -0.295 177.015 177.300 0.016 0.000 1.227 95 P CA 0.102 63.206 63.100 0.008 0.000 0.781 95 P CB 1.374 33.080 31.700 0.010 0.000 0.906 96 T N 1.589 116.153 114.554 0.017 0.000 2.982 96 T HA 0.269 4.597 4.350 -0.037 0.000 0.321 96 T C 0.116 174.830 174.700 0.023 0.000 1.229 96 T CA -0.501 61.613 62.100 0.022 0.000 1.044 96 T CB 0.498 69.383 68.868 0.028 0.000 1.184 96 T HN 0.104 nan 8.240 nan 0.000 0.477 97 N N 2.407 121.122 118.700 0.024 0.000 2.276 97 N HA 0.289 5.007 4.740 -0.037 0.000 0.212 97 N C -0.386 175.142 175.510 0.029 0.000 1.127 97 N CA 0.115 53.179 53.050 0.024 0.000 0.834 97 N CB 0.225 38.724 38.487 0.020 0.000 1.014 97 N HN 0.486 nan 8.380 nan 0.000 0.491 98 K N -0.327 120.094 120.400 0.035 0.000 2.166 98 K HA 0.337 4.634 4.320 -0.037 0.000 0.245 98 K C 0.666 177.295 176.600 0.048 0.000 0.967 98 K CA -0.571 55.740 56.287 0.040 0.000 0.863 98 K CB 1.646 34.173 32.500 0.045 0.000 1.107 98 K HN -0.150 nan 8.250 nan 0.000 0.436 99 K N 0.447 120.876 120.400 0.047 0.000 2.426 99 K HA 0.088 4.385 4.320 -0.037 0.000 0.193 99 K C -0.254 176.397 176.600 0.085 0.000 1.028 99 K CA 0.213 56.533 56.287 0.055 0.000 1.047 99 K CB 0.151 32.669 32.500 0.029 0.000 0.821 99 K HN 0.182 nan 8.250 nan 0.000 0.513 100 L N 0.761 122.033 121.223 0.083 0.000 2.436 100 L HA 0.332 4.650 4.340 -0.037 0.000 0.268 100 L C -1.605 175.318 176.870 0.087 0.000 0.974 100 L CA -0.595 54.313 54.840 0.113 0.000 0.826 100 L CB 1.801 43.907 42.059 0.079 0.000 1.291 100 L HN -0.210 nan 8.230 nan 0.000 0.406 101 K N 5.701 126.160 120.400 0.098 0.000 2.292 101 K HA 0.710 5.007 4.320 -0.037 0.000 0.257 101 K C -1.631 174.988 176.600 0.032 0.000 0.940 101 K CA -0.545 55.774 56.287 0.053 0.000 0.811 101 K CB 1.200 33.730 32.500 0.050 0.000 1.120 101 K HN 0.704 nan 8.250 nan 0.000 0.428 102 I N 4.881 125.439 120.570 -0.020 0.000 2.466 102 I HA 0.355 4.502 4.170 -0.037 0.000 0.289 102 I C -0.624 175.466 176.117 -0.045 0.000 1.026 102 I CA -0.789 60.475 61.300 -0.061 0.000 1.078 102 I CB 2.008 39.877 38.000 -0.218 0.000 1.249 102 I HN 0.542 nan 8.210 nan 0.000 0.429 103 M N 4.536 124.127 119.600 -0.016 0.000 2.465 103 M HA 0.332 4.789 4.480 -0.037 0.000 0.316 103 M C -0.368 175.943 176.300 0.017 0.000 1.121 103 M CA -0.587 54.702 55.300 -0.019 0.000 0.934 103 M CB 2.616 35.190 32.600 -0.043 0.000 1.692 103 M HN 0.489 nan 8.290 nan 0.000 0.444 104 E N 4.168 124.376 120.200 0.013 0.000 2.257 104 E HA 0.221 4.549 4.350 -0.037 0.000 0.278 104 E C -0.468 176.180 176.600 0.079 0.000 1.049 104 E CA 0.116 56.548 56.400 0.053 0.000 0.876 104 E CB 0.558 30.276 29.700 0.030 0.000 1.035 104 E HN 0.509 nan 8.360 nan 0.000 0.419 105 R N 1.279 121.872 120.500 0.155 0.000 3.824 105 R HA -0.189 4.128 4.340 -0.037 0.000 0.502 105 R C -0.881 175.536 176.300 0.194 0.000 0.241 105 R CA 1.051 57.285 56.100 0.224 0.000 1.568 105 R CB -1.565 28.883 30.300 0.248 0.000 1.045 105 R HN 0.851 nan 8.270 nan 0.000 0.545 106 S N -1.643 114.195 115.700 0.230 0.000 2.636 106 S HA 0.425 4.872 4.470 -0.037 0.000 0.268 106 S C 0.483 175.144 174.600 0.101 0.000 1.159 106 S CA -0.454 57.905 58.200 0.265 0.000 0.815 106 S CB 1.312 64.813 63.200 0.502 0.000 1.130 106 S HN 0.736 nan 8.310 nan 0.000 0.471 107 I N 0.217 120.786 120.570 -0.001 0.000 2.614 107 I HA -0.026 4.121 4.170 -0.037 0.000 0.258 107 I C 1.378 177.137 176.117 -0.597 0.000 1.189 107 I CA 1.177 62.280 61.300 -0.329 0.000 1.462 107 I CB -0.245 37.491 38.000 -0.439 0.000 1.092 107 I HN 0.685 nan 8.210 nan 0.000 0.442 108 F N 0.756 120.515 119.950 -0.319 0.000 2.146 108 F HA -0.224 4.281 4.527 -0.037 0.000 0.298 108 F C 2.882 178.087 175.800 -0.991 0.000 1.096 108 F CA 1.428 58.961 58.000 -0.779 0.000 1.275 108 F CB -0.769 37.965 39.000 -0.442 0.000 1.008 108 F HN 0.181 nan 8.300 nan 0.000 0.480 109 S N 0.220 115.711 115.700 -0.349 0.000 2.414 109 S HA 0.013 4.460 4.470 -0.037 0.000 0.227 109 S C 2.161 176.763 174.600 0.004 0.000 1.022 109 S CA 0.457 58.529 58.200 -0.214 0.000 0.958 109 S CB -0.774 62.600 63.200 0.291 0.000 0.797 109 S HN 0.252 nan 8.310 nan 0.000 0.493 110 A N 2.673 125.471 122.820 -0.036 0.000 1.883 110 A HA -0.101 4.196 4.320 -0.037 0.000 0.217 110 A C 2.339 179.867 177.584 -0.092 0.000 1.186 110 A CA 1.672 53.706 52.037 -0.004 0.000 0.624 110 A CB -0.760 18.180 19.000 -0.100 0.000 0.822 110 A HN 0.569 nan 8.150 nan 0.000 0.444 111 R N -1.682 118.543 120.500 -0.458 0.000 2.061 111 R HA -0.100 4.218 4.340 -0.037 0.000 0.230 111 R C 2.021 178.126 176.300 -0.324 0.000 1.140 111 R CA 1.845 57.544 56.100 -0.669 0.000 0.940 111 R CB -0.428 29.016 30.300 -1.428 0.000 0.839 111 R HN 0.669 nan 8.270 nan 0.000 0.429 112 Y N -1.075 118.974 120.300 -0.418 0.000 2.457 112 Y HA -0.118 4.409 4.550 -0.038 0.000 0.292 112 Y C 2.258 177.972 175.900 -0.309 0.000 1.125 112 Y CA 0.064 57.921 58.100 -0.405 0.000 1.254 112 Y CB 0.331 38.360 38.460 -0.719 0.000 1.012 112 Y HN 0.230 nan 8.280 nan 0.000 0.555 113 C N -1.781 117.417 119.300 -0.170 0.000 2.463 113 C HA 0.100 4.538 4.460 -0.037 0.000 0.322 113 C C 2.231 177.093 174.990 -0.213 0.000 1.556 113 C CA -0.239 58.621 59.018 -0.265 0.000 2.225 113 C CB -1.089 26.326 27.740 -0.542 0.000 1.995 113 C HN 0.340 nan 8.230 nan 0.000 0.678 114 F N 1.648 121.587 119.950 -0.019 0.000 2.098 114 F HA -0.079 4.423 4.527 -0.041 0.000 0.294 114 F C 2.461 178.314 175.800 0.088 0.000 1.107 114 F CA 1.451 59.487 58.000 0.059 0.000 1.234 114 F CB -1.137 37.919 39.000 0.095 0.000 1.002 114 F HN -0.060 nan 8.300 nan 0.000 0.472 115 V N 0.242 120.316 119.914 0.266 0.000 2.255 115 V HA -0.321 3.776 4.120 -0.037 0.000 0.247 115 V C 2.390 178.610 176.094 0.210 0.000 1.051 115 V CA 2.306 64.756 62.300 0.250 0.000 1.018 115 V CB -0.662 31.339 31.823 0.297 0.000 0.641 115 V HN 0.285 nan 8.190 nan 0.000 0.445 116 E N 1.036 121.327 120.200 0.152 0.000 2.085 116 E HA -0.265 4.063 4.350 -0.037 0.000 0.194 116 E C 1.928 178.533 176.600 0.008 0.000 0.994 116 E CA 2.064 58.503 56.400 0.065 0.000 0.801 116 E CB -0.519 29.212 29.700 0.050 0.000 0.743 116 E HN 0.608 nan 8.360 nan 0.000 0.453 117 N N -0.696 118.017 118.700 0.022 0.000 2.188 117 N HA -0.063 4.654 4.740 -0.037 0.000 0.184 117 N C 1.630 177.202 175.510 0.103 0.000 1.018 117 N CA 1.472 54.540 53.050 0.030 0.000 0.858 117 N CB -0.077 38.391 38.487 -0.033 0.000 0.989 117 N HN 0.253 nan 8.380 nan 0.000 0.426 118 M N -0.383 119.306 119.600 0.149 0.000 2.374 118 M HA -0.066 4.392 4.480 -0.037 0.000 0.264 118 M C 2.164 178.508 176.300 0.074 0.000 1.067 118 M CA 0.754 56.146 55.300 0.152 0.000 1.103 118 M CB -0.109 32.604 32.600 0.188 0.000 1.402 118 M HN 0.199 nan 8.290 nan 0.000 0.444 119 R N 1.068 121.575 120.500 0.012 0.000 2.055 119 R HA -0.098 4.220 4.340 -0.037 0.000 0.228 119 R C 2.154 178.395 176.300 -0.097 0.000 1.143 119 R CA 1.462 57.492 56.100 -0.117 0.000 0.945 119 R CB -0.090 29.955 30.300 -0.425 0.000 0.841 119 R HN 0.266 nan 8.270 nan 0.000 0.429 120 R N 0.653 121.106 120.500 -0.078 0.000 2.117 120 R HA -0.153 4.165 4.340 -0.037 0.000 0.243 120 R C 1.963 178.262 176.300 -0.001 0.000 1.143 120 R CA 1.996 58.069 56.100 -0.044 0.000 0.968 120 R CB -0.591 29.694 30.300 -0.025 0.000 0.863 120 R HN 0.638 nan 8.270 nan 0.000 0.444 121 N N -0.837 117.884 118.700 0.035 0.000 2.398 121 N HA -0.005 4.713 4.740 -0.037 0.000 0.188 121 N C 0.905 176.439 175.510 0.039 0.000 1.122 121 N CA 0.505 53.588 53.050 0.056 0.000 0.866 121 N CB 0.701 39.253 38.487 0.109 0.000 0.970 121 N HN 0.231 nan 8.380 nan 0.000 0.462 122 G N 0.039 108.854 108.800 0.024 0.000 2.175 122 G HA2 -0.311 3.627 3.960 -0.037 0.000 0.244 122 G HA3 -0.311 3.627 3.960 -0.037 0.000 0.244 122 G C 0.907 175.825 174.900 0.030 0.000 0.982 122 G CA 0.348 45.460 45.100 0.020 0.000 0.641 122 G HN 0.367 nan 8.290 nan 0.000 0.527 123 S N -0.497 115.229 115.700 0.044 0.000 2.402 123 S HA 0.180 4.628 4.470 -0.037 0.000 0.229 123 S C 1.050 175.682 174.600 0.054 0.000 1.021 123 S CA 0.716 58.944 58.200 0.048 0.000 0.974 123 S CB -0.009 63.227 63.200 0.060 0.000 0.800 123 S HN 0.478 nan 8.310 nan 0.000 0.484 124 L N 2.687 123.949 121.223 0.064 0.000 2.280 124 L HA 0.322 4.640 4.340 -0.037 0.000 0.287 124 L C -0.050 176.860 176.870 0.067 0.000 1.023 124 L CA -0.705 54.183 54.840 0.080 0.000 0.819 124 L CB 1.122 43.260 42.059 0.132 0.000 1.212 124 L HN 0.081 nan 8.230 nan 0.000 0.420 125 E N 2.307 122.540 120.200 0.056 0.000 2.425 125 E HA -0.092 4.236 4.350 -0.037 0.000 0.258 125 E C 0.524 177.179 176.600 0.091 0.000 1.151 125 E CA -0.042 56.388 56.400 0.051 0.000 0.958 125 E CB 0.790 30.510 29.700 0.033 0.000 0.968 125 E HN 0.552 nan 8.360 nan 0.000 0.451 126 Q N 0.994 120.844 119.800 0.084 0.000 2.135 126 Q HA -0.146 4.171 4.340 -0.037 0.000 0.204 126 Q C 1.753 177.840 176.000 0.145 0.000 0.981 126 Q CA 1.781 57.665 55.803 0.136 0.000 0.856 126 Q CB -0.274 28.520 28.738 0.094 0.000 0.902 126 Q HN 0.737 nan 8.270 nan 0.000 0.425 127 G N -0.320 108.529 108.800 0.083 0.000 2.511 127 G HA2 -0.150 3.788 3.960 -0.037 0.000 0.217 127 G HA3 -0.150 3.788 3.960 -0.037 0.000 0.217 127 G C 1.203 176.133 174.900 0.051 0.000 1.133 127 G CA 0.232 45.364 45.100 0.054 0.000 0.792 127 G HN 0.229 nan 8.290 nan 0.000 0.539 128 M N -0.924 118.719 119.600 0.071 0.000 2.134 128 M HA 0.085 4.542 4.480 -0.037 0.000 0.262 128 M C 2.283 178.646 176.300 0.105 0.000 1.076 128 M CA 0.983 56.323 55.300 0.066 0.000 1.143 128 M CB -0.366 32.270 32.600 0.060 0.000 1.346 128 M HN 0.250 nan 8.290 nan 0.000 0.421 129 Y N 1.773 122.094 120.300 0.035 0.000 2.114 129 Y HA -0.306 4.216 4.550 -0.046 0.000 0.282 129 Y C 2.075 178.011 175.900 0.061 0.000 1.165 129 Y CA 1.824 59.958 58.100 0.056 0.000 1.148 129 Y CB -0.538 37.956 38.460 0.057 0.000 0.972 129 Y HN 0.271 nan 8.280 nan 0.000 0.504 130 N N -0.581 118.067 118.700 -0.087 0.000 2.166 130 N HA -0.151 4.567 4.740 -0.037 0.000 0.186 130 N C 1.769 177.200 175.510 -0.131 0.000 1.019 130 N CA 1.913 54.862 53.050 -0.169 0.000 0.856 130 N CB -0.747 37.725 38.487 -0.025 0.000 0.993 130 N HN 0.417 nan 8.380 nan 0.000 0.426 131 T N 1.968 116.490 114.554 -0.054 0.000 2.708 131 T HA -0.009 4.319 4.350 -0.037 0.000 0.266 131 T C 2.189 176.905 174.700 0.027 0.000 1.037 131 T CA 0.708 62.809 62.100 0.002 0.000 1.146 131 T CB -0.242 68.651 68.868 0.041 0.000 0.865 131 T HN 0.124 nan 8.240 nan 0.000 0.435 132 L N 0.725 121.909 121.223 -0.064 0.000 2.017 132 L HA -0.081 4.236 4.340 -0.037 0.000 0.208 132 L C 2.944 179.677 176.870 -0.229 0.000 1.073 132 L CA 1.178 55.903 54.840 -0.192 0.000 0.745 132 L CB -0.522 41.462 42.059 -0.126 0.000 0.894 132 L HN 0.117 nan 8.230 nan 0.000 0.432 133 E N 0.037 120.136 120.200 -0.170 0.000 2.085 133 E HA -0.203 4.124 4.350 -0.037 0.000 0.194 133 E C 2.181 178.777 176.600 -0.008 0.000 0.994 133 E CA 1.040 57.403 56.400 -0.062 0.000 0.801 133 E CB -0.128 29.377 29.700 -0.326 0.000 0.743 133 E HN 0.421 nan 8.360 nan 0.000 0.453 134 E N -0.275 119.882 120.200 -0.071 0.000 2.077 134 E HA -0.172 4.155 4.350 -0.037 0.000 0.193 134 E C 1.979 178.536 176.600 -0.071 0.000 0.989 134 E CA 0.571 56.924 56.400 -0.079 0.000 0.800 134 E CB -0.501 29.115 29.700 -0.141 0.000 0.746 134 E HN 0.390 nan 8.360 nan 0.000 0.452 135 W N 0.512 121.721 121.300 -0.152 0.000 2.335 135 W HA -0.208 4.426 4.660 -0.043 0.000 0.311 135 W C 2.249 178.721 176.519 -0.079 0.000 1.213 135 W CA 1.312 58.567 57.345 -0.149 0.000 1.274 135 W CB -0.722 28.553 29.460 -0.309 0.000 1.148 135 W HN 0.189 nan 8.180 nan 0.000 0.498 136 Y N 0.138 120.559 120.300 0.201 0.000 2.165 136 Y HA -0.300 4.228 4.550 -0.037 0.000 0.286 136 Y C 2.336 178.269 175.900 0.054 0.000 1.155 136 Y CA 1.476 59.619 58.100 0.071 0.000 1.164 136 Y CB -0.483 37.966 38.460 -0.018 0.000 0.978 136 Y HN -0.108 nan 8.280 nan 0.000 0.513 137 K N -0.585 119.936 120.400 0.202 0.000 2.057 137 K HA -0.189 4.108 4.320 -0.037 0.000 0.206 137 K C 1.854 178.522 176.600 0.112 0.000 1.050 137 K CA 1.659 58.020 56.287 0.123 0.000 0.935 137 K CB -0.425 32.123 32.500 0.080 0.000 0.715 137 K HN 0.207 nan 8.250 nan 0.000 0.439 138 F N 1.724 121.654 119.950 -0.033 0.000 2.186 138 F HA -0.105 4.400 4.527 -0.037 0.000 0.299 138 F C 1.766 177.574 175.800 0.013 0.000 1.090 138 F CA 1.092 59.051 58.000 -0.068 0.000 1.307 138 F CB -0.081 38.782 39.000 -0.229 0.000 1.019 138 F HN -0.114 nan 8.300 nan 0.000 0.489 139 I N 0.508 121.108 120.570 0.050 0.000 2.208 139 I HA -0.303 3.845 4.170 -0.037 0.000 0.245 139 I C 2.313 178.377 176.117 -0.089 0.000 1.097 139 I CA 1.663 62.954 61.300 -0.014 0.000 1.363 139 I CB -0.615 37.474 38.000 0.148 0.000 1.051 139 I HN 0.175 nan 8.210 nan 0.000 0.413 140 E N 0.585 120.768 120.200 -0.028 0.000 2.130 140 E HA -0.286 4.042 4.350 -0.037 0.000 0.196 140 E C 2.040 178.601 176.600 -0.066 0.000 0.998 140 E CA 1.613 58.000 56.400 -0.022 0.000 0.806 140 E CB -0.154 29.561 29.700 0.026 0.000 0.738 140 E HN 0.605 nan 8.360 nan 0.000 0.459 141 E N -0.141 119.973 120.200 -0.143 0.000 2.158 141 E HA -0.082 4.245 4.350 -0.037 0.000 0.191 141 E C 2.086 178.555 176.600 -0.219 0.000 0.982 141 E CA 1.252 57.554 56.400 -0.164 0.000 0.823 141 E CB 0.175 29.770 29.700 -0.175 0.000 0.766 141 E HN 0.174 nan 8.360 nan 0.000 0.468 142 S N -0.355 115.127 115.700 -0.363 0.000 2.506 142 S HA 0.193 4.640 4.470 -0.037 0.000 0.219 142 S C 0.670 175.208 174.600 -0.102 0.000 1.031 142 S CA -0.314 57.686 58.200 -0.333 0.000 0.911 142 S CB 0.393 63.155 63.200 -0.730 0.000 0.812 142 S HN -0.021 nan 8.310 nan 0.000 0.497 143 I N 2.453 122.987 120.570 -0.060 0.000 2.447 143 I HA 0.339 4.487 4.170 -0.037 0.000 0.287 143 I C -0.646 175.507 176.117 0.061 0.000 1.023 143 I CA -0.843 60.497 61.300 0.067 0.000 1.083 143 I CB 1.671 39.719 38.000 0.082 0.000 1.245 143 I HN 0.196 nan 8.210 nan 0.000 0.434 144 H N 6.441 125.512 119.070 0.002 0.000 2.899 144 H HA 0.370 4.903 4.556 -0.037 0.000 0.303 144 H C -1.145 174.159 175.328 -0.040 0.000 1.042 144 H CA 0.041 56.073 56.048 -0.026 0.000 1.479 144 H CB 0.763 30.500 29.762 -0.040 0.000 1.493 144 H HN 0.266 nan 8.280 nan 0.000 0.534 145 V N 6.533 126.118 119.914 -0.548 0.000 2.304 145 V HA 0.109 4.207 4.120 -0.037 0.000 0.278 145 V C -0.078 175.676 176.094 -0.567 0.000 1.018 145 V CA -0.855 61.126 62.300 -0.531 0.000 0.814 145 V CB 0.807 32.324 31.823 -0.510 0.000 1.021 145 V HN 0.763 nan 8.190 nan 0.000 0.440 146 Q N 3.687 123.176 119.800 -0.519 0.000 2.293 146 Q HA 0.607 4.925 4.340 -0.037 0.000 0.263 146 Q C -0.216 175.725 176.000 -0.098 0.000 1.002 146 Q CA 0.239 55.882 55.803 -0.267 0.000 0.910 146 Q CB 1.238 29.942 28.738 -0.057 0.000 1.185 146 Q HN 0.916 nan 8.270 nan 0.000 0.401 147 A N 4.752 127.512 122.820 -0.099 0.000 2.599 147 A HA 0.349 4.647 4.320 -0.037 0.000 0.281 147 A C -0.644 176.828 177.584 -0.187 0.000 1.137 147 A CA -0.643 51.346 52.037 -0.080 0.000 0.767 147 A CB 0.835 19.833 19.000 -0.003 0.000 1.266 147 A HN 0.865 nan 8.150 nan 0.000 0.420 148 D N 0.733 120.930 120.400 -0.338 0.000 2.379 148 D HA 0.188 4.805 4.640 -0.037 0.000 0.218 148 D C -0.079 176.006 176.300 -0.359 0.000 1.006 148 D CA 0.846 54.517 54.000 -0.548 0.000 0.893 148 D CB 0.764 40.717 40.800 -1.412 0.000 1.019 148 D HN 0.452 nan 8.370 nan 0.000 0.503 149 L N 0.530 121.610 121.223 -0.238 0.000 2.505 149 L HA 0.433 4.750 4.340 -0.037 0.000 0.259 149 L C -1.922 174.931 176.870 -0.029 0.000 0.952 149 L CA -0.576 54.233 54.840 -0.052 0.000 0.840 149 L CB 2.501 44.630 42.059 0.117 0.000 1.358 149 L HN -0.246 nan 8.230 nan 0.000 0.409 150 I N 5.083 125.628 120.570 -0.042 0.000 2.378 150 I HA 0.436 4.584 4.170 -0.037 0.000 0.291 150 I C -0.559 175.543 176.117 -0.024 0.000 0.992 150 I CA -0.396 60.876 61.300 -0.047 0.000 1.154 150 I CB 1.648 39.552 38.000 -0.160 0.000 1.315 150 I HN 0.474 nan 8.210 nan 0.000 0.448 151 I N 6.760 127.332 120.570 0.003 0.000 2.312 151 I HA 0.121 4.269 4.170 -0.037 0.000 0.291 151 I C -0.824 175.297 176.117 0.007 0.000 1.031 151 I CA -0.503 60.787 61.300 -0.016 0.000 1.293 151 I CB 0.524 38.489 38.000 -0.058 0.000 1.403 151 I HN 0.442 nan 8.210 nan 0.000 0.484 152 Y N 7.975 128.184 120.300 -0.153 0.000 2.417 152 Y HA 0.420 4.948 4.550 -0.037 0.000 0.336 152 Y C -0.500 175.319 175.900 -0.135 0.000 0.961 152 Y CA -1.630 56.384 58.100 -0.143 0.000 1.215 152 Y CB 0.738 39.096 38.460 -0.169 0.000 1.120 152 Y HN 0.373 nan 8.280 nan 0.000 0.499 153 L N 7.867 129.083 121.223 -0.013 0.000 2.404 153 L HA 0.333 4.650 4.340 -0.037 0.000 0.277 153 L C 0.702 177.384 176.870 -0.313 0.000 1.184 153 L CA -0.112 54.620 54.840 -0.179 0.000 1.013 153 L CB -0.127 41.871 42.059 -0.101 0.000 1.318 153 L HN 0.484 nan 8.230 nan 0.000 0.435 154 R N 2.468 122.556 120.500 -0.687 0.000 2.401 154 R HA 0.244 4.562 4.340 -0.037 0.000 0.299 154 R C 0.006 176.157 176.300 -0.249 0.000 1.064 154 R CA 0.070 55.709 56.100 -0.768 0.000 1.000 154 R CB 0.699 30.457 30.300 -0.903 0.000 0.973 154 R HN 0.626 nan 8.270 nan 0.000 0.438 155 T N 0.100 114.611 114.554 -0.072 0.000 2.888 155 T HA 0.444 4.771 4.350 -0.037 0.000 0.288 155 T C -0.200 174.498 174.700 -0.004 0.000 1.063 155 T CA -0.930 61.162 62.100 -0.014 0.000 1.010 155 T CB 1.583 70.459 68.868 0.014 0.000 1.214 155 T HN 0.530 nan 8.240 nan 0.000 0.533 156 S N 0.109 115.768 115.700 -0.068 0.000 2.585 156 S HA 0.454 4.902 4.470 -0.037 0.000 0.277 156 S C -2.051 172.457 174.600 -0.152 0.000 1.241 156 S CA -1.344 56.744 58.200 -0.186 0.000 1.041 156 S CB 0.942 64.071 63.200 -0.118 0.000 0.987 156 S HN 0.503 nan 8.310 nan 0.000 0.512 157 P HA -0.099 nan 4.420 nan 0.000 0.217 157 P C 0.874 178.182 177.300 0.014 0.000 1.148 157 P CA 1.189 64.239 63.100 -0.084 0.000 0.828 157 P CB 0.050 31.681 31.700 -0.113 0.000 0.783 158 E N -0.967 119.227 120.200 -0.011 0.000 2.072 158 E HA -0.095 4.233 4.350 -0.037 0.000 0.191 158 E C 2.001 178.662 176.600 0.101 0.000 0.985 158 E CA 0.816 57.247 56.400 0.051 0.000 0.801 158 E CB -0.997 28.711 29.700 0.013 0.000 0.750 158 E HN 0.018 nan 8.360 nan 0.000 0.452 159 V N 0.949 120.895 119.914 0.053 0.000 2.307 159 V HA -0.245 3.853 4.120 -0.037 0.000 0.245 159 V C 2.232 178.370 176.094 0.073 0.000 1.045 159 V CA 1.715 64.046 62.300 0.053 0.000 1.024 159 V CB -0.846 30.992 31.823 0.024 0.000 0.651 159 V HN 0.351 nan 8.190 nan 0.000 0.449 160 A N -0.649 122.219 122.820 0.081 0.000 1.892 160 A HA -0.334 3.964 4.320 -0.037 0.000 0.218 160 A C 2.186 179.851 177.584 0.135 0.000 1.188 160 A CA 2.479 54.578 52.037 0.103 0.000 0.631 160 A CB -0.940 18.127 19.000 0.113 0.000 0.822 160 A HN 0.653 nan 8.150 nan 0.000 0.447 161 Y N 0.572 120.896 120.300 0.039 0.000 2.224 161 Y HA -0.181 4.346 4.550 -0.039 0.000 0.289 161 Y C 2.353 178.274 175.900 0.034 0.000 1.146 161 Y CA 2.246 60.372 58.100 0.045 0.000 1.182 161 Y CB -0.191 38.292 38.460 0.038 0.000 0.983 161 Y HN 0.473 nan 8.280 nan 0.000 0.524 162 E N 0.418 120.649 120.200 0.051 0.000 2.047 162 E HA -0.159 4.168 4.350 -0.037 0.000 0.191 162 E C 2.189 178.749 176.600 -0.067 0.000 0.987 162 E CA 1.587 57.971 56.400 -0.027 0.000 0.799 162 E CB -0.249 29.480 29.700 0.047 0.000 0.752 162 E HN 0.431 nan 8.360 nan 0.000 0.449 163 R N -0.090 120.398 120.500 -0.020 0.000 2.096 163 R HA -0.033 4.285 4.340 -0.037 0.000 0.235 163 R C 2.526 178.804 176.300 -0.037 0.000 1.127 163 R CA 1.545 57.638 56.100 -0.012 0.000 0.968 163 R CB -0.426 29.888 30.300 0.023 0.000 0.861 163 R HN 0.288 nan 8.270 nan 0.000 0.440 164 I N 0.418 120.948 120.570 -0.065 0.000 2.252 164 I HA -0.262 3.885 4.170 -0.037 0.000 0.245 164 I C 2.378 178.399 176.117 -0.160 0.000 1.102 164 I CA 1.258 62.505 61.300 -0.089 0.000 1.385 164 I CB -0.151 37.803 38.000 -0.076 0.000 1.064 164 I HN 0.118 nan 8.210 nan 0.000 0.414 165 R N 0.348 120.687 120.500 -0.269 0.000 2.092 165 R HA -0.148 4.170 4.340 -0.037 0.000 0.231 165 R C 2.205 178.430 176.300 -0.125 0.000 1.119 165 R CA 1.161 57.117 56.100 -0.241 0.000 0.970 165 R CB -0.408 29.696 30.300 -0.327 0.000 0.864 165 R HN 0.532 nan 8.270 nan 0.000 0.440 166 Q N 0.251 119.995 119.800 -0.093 0.000 2.020 166 Q HA -0.149 4.169 4.340 -0.037 0.000 0.202 166 Q C 2.246 178.223 176.000 -0.039 0.000 0.982 166 Q CA 1.414 57.187 55.803 -0.051 0.000 0.838 166 Q CB -0.192 28.527 28.738 -0.031 0.000 0.899 166 Q HN 0.232 nan 8.270 nan 0.000 0.423 167 R N 0.594 121.073 120.500 -0.035 0.000 2.091 167 R HA -0.142 4.175 4.340 -0.037 0.000 0.238 167 R C 0.648 176.932 176.300 -0.028 0.000 1.136 167 R CA 1.212 57.300 56.100 -0.020 0.000 0.959 167 R CB -0.302 29.994 30.300 -0.006 0.000 0.856 167 R HN 0.237 nan 8.270 nan 0.000 0.437 168 A N 0.882 123.673 122.820 -0.047 0.000 2.687 168 A HA -0.218 4.080 4.320 -0.037 0.000 0.299 168 A C -0.397 177.163 177.584 -0.040 0.000 1.497 168 A CA 1.057 53.063 52.037 -0.052 0.000 0.751 168 A CB -1.796 17.177 19.000 -0.045 0.000 1.048 168 A HN 0.531 nan 8.150 nan 0.000 0.464 169 R N 0.362 120.841 120.500 -0.035 0.000 2.502 169 R HA 0.158 4.476 4.340 -0.037 0.000 0.292 169 R C 1.816 178.087 176.300 -0.048 0.000 0.998 169 R CA 0.494 56.579 56.100 -0.026 0.000 1.056 169 R CB 0.319 30.615 30.300 -0.007 0.000 0.939 169 R HN 0.888 nan 8.270 nan 0.000 0.411 170 S N 2.540 118.218 115.700 -0.037 0.000 2.400 170 S HA -0.203 4.245 4.470 -0.037 0.000 0.232 170 S C 1.234 175.791 174.600 -0.072 0.000 1.025 170 S CA 1.245 59.416 58.200 -0.048 0.000 0.993 170 S CB -0.068 63.113 63.200 -0.031 0.000 0.808 170 S HN 0.604 nan 8.310 nan 0.000 0.478 171 E N 1.690 121.853 120.200 -0.061 0.000 2.150 171 E HA -0.039 4.289 4.350 -0.037 0.000 0.193 171 E C 1.604 177.991 176.600 -0.355 0.000 0.985 171 E CA 1.113 57.465 56.400 -0.079 0.000 0.814 171 E CB -0.188 29.558 29.700 0.077 0.000 0.752 171 E HN 0.728 nan 8.360 nan 0.000 0.466 172 E N 0.046 120.055 120.200 -0.319 0.000 2.403 172 E HA 0.027 4.355 4.350 -0.037 0.000 0.188 172 E C 1.150 177.581 176.600 -0.281 0.000 1.056 172 E CA 0.290 56.426 56.400 -0.440 0.000 0.892 172 E CB 0.317 29.892 29.700 -0.209 0.000 1.049 172 E HN 0.196 nan 8.360 nan 0.000 0.465 173 S N -0.682 114.889 115.700 -0.214 0.000 2.447 173 S HA -0.115 4.333 4.470 -0.037 0.000 0.233 173 S C 1.699 176.240 174.600 -0.099 0.000 1.006 173 S CA 0.407 58.532 58.200 -0.126 0.000 0.957 173 S CB -0.114 63.033 63.200 -0.089 0.000 0.773 173 S HN 0.329 nan 8.310 nan 0.000 0.507 174 C N 1.589 120.810 119.300 -0.132 0.000 3.104 174 C HA 0.484 4.921 4.460 -0.037 0.000 0.284 174 C C 0.627 175.585 174.990 -0.052 0.000 1.326 174 C CA -0.846 58.130 59.018 -0.070 0.000 1.725 174 C CB -0.916 26.788 27.740 -0.059 0.000 2.156 174 C HN 0.378 nan 8.230 nan 0.000 0.638 175 V N 5.004 124.867 119.914 -0.085 0.000 2.485 175 V HA 0.147 4.245 4.120 -0.037 0.000 0.287 175 V C -1.514 174.695 176.094 0.191 0.000 1.022 175 V CA -0.197 62.113 62.300 0.016 0.000 1.067 175 V CB 0.065 31.915 31.823 0.045 0.000 0.967 175 V HN 0.368 nan 8.190 nan 0.000 0.479 176 P HA 0.220 nan 4.420 nan 0.000 0.278 176 P C 0.652 178.033 177.300 0.136 0.000 1.258 176 P CA -0.690 62.502 63.100 0.154 0.000 0.811 176 P CB 1.356 33.104 31.700 0.079 0.000 1.063 177 L N 1.292 122.402 121.223 -0.187 0.000 2.131 177 L HA -0.108 4.210 4.340 -0.037 0.000 0.210 177 L C 2.333 179.170 176.870 -0.056 0.000 1.092 177 L CA 1.864 56.505 54.840 -0.331 0.000 0.759 177 L CB -0.816 40.845 42.059 -0.663 0.000 0.903 177 L HN 0.355 nan 8.230 nan 0.000 0.435 178 K N -1.491 118.909 120.400 -0.000 0.000 2.103 178 K HA -0.283 4.015 4.320 -0.037 0.000 0.207 178 K C 2.201 178.885 176.600 0.140 0.000 1.048 178 K CA 1.896 58.216 56.287 0.055 0.000 0.930 178 K CB -0.424 32.112 32.500 0.060 0.000 0.716 178 K HN 0.446 nan 8.250 nan 0.000 0.444 179 Y N 1.474 121.809 120.300 0.058 0.000 2.181 179 Y HA -0.172 4.356 4.550 -0.037 0.000 0.288 179 Y C 1.727 177.694 175.900 0.111 0.000 1.146 179 Y CA 1.419 59.578 58.100 0.099 0.000 1.164 179 Y CB -0.179 38.369 38.460 0.145 0.000 0.982 179 Y HN 0.006 nan 8.280 nan 0.000 0.515 180 L N -0.401 120.912 121.223 0.150 0.000 2.093 180 L HA -0.248 4.070 4.340 -0.037 0.000 0.208 180 L C 2.403 179.309 176.870 0.061 0.000 1.085 180 L CA 1.469 56.359 54.840 0.084 0.000 0.755 180 L CB -0.627 41.534 42.059 0.171 0.000 0.904 180 L HN 0.272 nan 8.230 nan 0.000 0.435 181 Q N -0.012 119.820 119.800 0.053 0.000 2.079 181 Q HA -0.212 4.105 4.340 -0.037 0.000 0.200 181 Q C 2.099 178.154 176.000 0.093 0.000 0.974 181 Q CA 1.462 57.305 55.803 0.065 0.000 0.840 181 Q CB -0.070 28.685 28.738 0.029 0.000 0.898 181 Q HN 0.530 nan 8.270 nan 0.000 0.430 182 E N 0.760 120.982 120.200 0.037 0.000 2.031 182 E HA -0.183 4.145 4.350 -0.037 0.000 0.193 182 E C 2.063 178.640 176.600 -0.039 0.000 0.994 182 E CA 0.955 57.357 56.400 0.003 0.000 0.800 182 E CB -0.115 29.580 29.700 -0.008 0.000 0.752 182 E HN 0.263 nan 8.360 nan 0.000 0.447 183 L N 0.224 121.366 121.223 -0.135 0.000 2.042 183 L HA -0.263 4.055 4.340 -0.037 0.000 0.210 183 L C 2.637 179.582 176.870 0.124 0.000 1.076 183 L CA 1.645 56.403 54.840 -0.137 0.000 0.749 183 L CB -0.505 41.374 42.059 -0.300 0.000 0.893 183 L HN 0.279 nan 8.230 nan 0.000 0.432 184 H N -0.003 119.093 119.070 0.043 0.000 2.290 184 H HA -0.191 4.342 4.556 -0.038 0.000 0.298 184 H C 2.200 177.617 175.328 0.149 0.000 1.087 184 H CA 1.899 58.009 56.048 0.102 0.000 1.291 184 H CB 0.181 29.982 29.762 0.064 0.000 1.369 184 H HN 0.165 nan 8.280 nan 0.000 0.492 185 E N 0.492 120.745 120.200 0.087 0.000 2.077 185 E HA -0.137 4.191 4.350 -0.037 0.000 0.193 185 E C 2.623 179.236 176.600 0.022 0.000 0.989 185 E CA 0.961 57.386 56.400 0.042 0.000 0.800 185 E CB -0.353 29.402 29.700 0.091 0.000 0.746 185 E HN 0.539 nan 8.360 nan 0.000 0.452 186 L N 0.035 121.271 121.223 0.022 0.000 2.017 186 L HA -0.220 4.098 4.340 -0.037 0.000 0.208 186 L C 2.443 179.327 176.870 0.024 0.000 1.073 186 L CA 1.384 56.223 54.840 -0.002 0.000 0.745 186 L CB -0.504 41.511 42.059 -0.074 0.000 0.894 186 L HN 0.179 nan 8.230 nan 0.000 0.432 187 H N -0.524 118.533 119.070 -0.021 0.000 2.352 187 H HA -0.146 4.387 4.556 -0.038 0.000 0.299 187 H C 2.320 177.523 175.328 -0.208 0.000 1.097 187 H CA 1.391 57.409 56.048 -0.050 0.000 1.311 187 H CB 0.065 29.765 29.762 -0.104 0.000 1.377 187 H HN 0.245 nan 8.280 nan 0.000 0.504 188 E N 0.546 120.714 120.200 -0.053 0.000 2.051 188 E HA -0.163 4.165 4.350 -0.037 0.000 0.192 188 E C 1.744 178.350 176.600 0.010 0.000 0.991 188 E CA 1.209 57.567 56.400 -0.070 0.000 0.799 188 E CB -0.205 29.459 29.700 -0.059 0.000 0.748 188 E HN 0.558 nan 8.360 nan 0.000 0.449 189 D N -0.167 120.316 120.400 0.138 0.000 2.158 189 D HA -0.171 4.447 4.640 -0.037 0.000 0.197 189 D C 1.619 177.993 176.300 0.124 0.000 0.995 189 D CA 0.862 54.976 54.000 0.190 0.000 0.846 189 D CB -0.352 40.503 40.800 0.091 0.000 0.941 189 D HN 0.290 nan 8.370 nan 0.000 0.456 190 W N 1.013 122.225 121.300 -0.146 0.000 2.488 190 W HA 0.080 4.720 4.660 -0.034 0.000 0.304 190 W C 1.827 178.225 176.519 -0.203 0.000 1.175 190 W CA 0.732 57.952 57.345 -0.207 0.000 1.365 190 W CB -0.658 28.679 29.460 -0.206 0.000 1.131 190 W HN -0.109 nan 8.180 nan 0.000 0.520 191 L N 0.250 121.186 121.223 -0.477 0.000 2.249 191 L HA -0.077 4.241 4.340 -0.037 0.000 0.207 191 L C 2.200 178.856 176.870 -0.357 0.000 1.090 191 L CA 0.290 54.705 54.840 -0.709 0.000 0.802 191 L CB -0.495 40.908 42.059 -1.093 0.000 0.947 191 L HN -0.044 nan 8.230 nan 0.000 0.453 192 I N -0.770 119.624 120.570 -0.294 0.000 2.512 192 I HA -0.101 4.047 4.170 -0.037 0.000 0.247 192 I C 1.875 177.798 176.117 -0.323 0.000 1.094 192 I CA 1.389 62.491 61.300 -0.329 0.000 1.427 192 I CB -1.153 36.536 38.000 -0.517 0.000 1.149 192 I HN 0.243 nan 8.210 nan 0.000 0.438 193 H N 1.128 120.173 119.070 -0.041 0.000 2.533 193 H HA 0.154 4.687 4.556 -0.038 0.000 0.271 193 H C -0.012 175.292 175.328 -0.040 0.000 1.000 193 H CA -0.176 55.853 56.048 -0.031 0.000 1.149 193 H CB -0.043 29.707 29.762 -0.021 0.000 1.375 193 H HN 0.241 nan 8.280 nan 0.000 0.582 194 Q N -0.025 119.779 119.800 0.007 0.000 2.416 194 Q HA -0.269 4.049 4.340 -0.037 0.000 0.319 194 Q C 0.951 176.950 176.000 -0.002 0.000 1.318 194 Q CA 0.284 56.079 55.803 -0.013 0.000 0.915 194 Q CB -0.927 27.796 28.738 -0.025 0.000 1.184 194 Q HN 0.487 nan 8.270 nan 0.000 0.444 195 R N -0.167 120.337 120.500 0.006 0.000 2.297 195 R HA 0.083 4.401 4.340 -0.037 0.000 0.197 195 R C 0.144 176.374 176.300 -0.116 0.000 0.943 195 R CA 0.268 56.349 56.100 -0.033 0.000 1.038 195 R CB 0.489 30.781 30.300 -0.013 0.000 0.957 195 R HN 0.068 nan 8.270 nan 0.000 0.484 196 R N -0.340 120.058 120.500 -0.170 0.000 2.573 196 R HA 0.211 4.529 4.340 -0.037 0.000 0.272 196 R C -1.819 174.359 176.300 -0.205 0.000 1.009 196 R CA -2.610 53.259 56.100 -0.385 0.000 1.059 196 R CB -0.036 29.709 30.300 -0.925 0.000 1.112 196 R HN -0.121 nan 8.270 nan 0.000 0.517 197 P HA -0.078 nan 4.420 nan 0.000 0.225 197 P C 0.142 177.429 177.300 -0.021 0.000 1.148 197 P CA 0.767 63.837 63.100 -0.050 0.000 0.779 197 P CB 0.353 32.056 31.700 0.005 0.000 0.780 198 Q N 0.791 120.583 119.800 -0.014 0.000 2.297 198 Q HA 0.181 4.498 4.340 -0.037 0.000 0.267 198 Q C -0.652 175.324 176.000 -0.039 0.000 1.006 198 Q CA 0.740 56.528 55.803 -0.025 0.000 0.896 198 Q CB 0.243 28.983 28.738 0.002 0.000 1.186 198 Q HN -0.026 nan 8.270 nan 0.000 0.392 199 S N 3.369 119.020 115.700 -0.082 0.000 2.733 199 S HA 0.533 4.981 4.470 -0.037 0.000 0.294 199 S C -0.797 173.744 174.600 -0.099 0.000 1.149 199 S CA -0.671 57.483 58.200 -0.077 0.000 1.034 199 S CB 0.549 63.719 63.200 -0.051 0.000 1.015 199 S HN 0.807 nan 8.310 nan 0.000 0.486 200 C N 2.568 121.801 119.300 -0.112 0.000 3.332 200 C HA 0.673 5.111 4.460 -0.037 0.000 0.329 200 C C -1.426 173.506 174.990 -0.096 0.000 1.434 200 C CA -1.211 57.745 59.018 -0.104 0.000 1.314 200 C CB 0.748 28.410 27.740 -0.130 0.000 1.664 200 C HN 0.603 nan 8.230 nan 0.000 0.457 201 K N 1.326 121.685 120.400 -0.068 0.000 2.401 201 K HA 0.478 4.776 4.320 -0.037 0.000 0.278 201 K C -0.543 176.017 176.600 -0.066 0.000 1.018 201 K CA 0.028 56.288 56.287 -0.045 0.000 0.981 201 K CB 0.824 33.326 32.500 0.004 0.000 0.933 201 K HN 0.627 nan 8.250 nan 0.000 0.477 202 V N 4.024 123.894 119.914 -0.073 0.000 2.495 202 V HA 0.267 4.365 4.120 -0.037 0.000 0.298 202 V C -0.526 175.550 176.094 -0.031 0.000 1.031 202 V CA -1.049 61.201 62.300 -0.084 0.000 0.871 202 V CB 1.620 33.353 31.823 -0.151 0.000 0.988 202 V HN 0.534 nan 8.190 nan 0.000 0.432 203 L N 6.507 127.726 121.223 -0.007 0.000 2.280 203 L HA 0.636 4.953 4.340 -0.037 0.000 0.287 203 L C -0.457 176.415 176.870 0.003 0.000 1.023 203 L CA 0.052 54.897 54.840 0.009 0.000 0.819 203 L CB 1.627 43.707 42.059 0.034 0.000 1.212 203 L HN 0.467 nan 8.230 nan 0.000 0.420 204 V N 6.428 126.333 119.914 -0.015 0.000 2.350 204 V HA 0.423 4.521 4.120 -0.037 0.000 0.276 204 V C -0.123 175.913 176.094 -0.098 0.000 1.028 204 V CA -0.543 61.717 62.300 -0.066 0.000 0.860 204 V CB 1.144 32.925 31.823 -0.070 0.000 0.990 204 V HN 0.497 nan 8.190 nan 0.000 0.453 205 L N 3.577 124.712 121.223 -0.146 0.000 2.331 205 L HA 0.538 4.856 4.340 -0.037 0.000 0.275 205 L C 0.043 176.823 176.870 -0.149 0.000 1.022 205 L CA -0.239 54.535 54.840 -0.111 0.000 0.812 205 L CB 1.524 43.521 42.059 -0.103 0.000 1.257 205 L HN 0.588 nan 8.230 nan 0.000 0.435 206 D N 1.540 121.887 120.400 -0.088 0.000 2.336 206 D HA 0.385 5.003 4.640 -0.037 0.000 0.249 206 D C 0.275 176.543 176.300 -0.053 0.000 1.213 206 D CA 0.064 54.015 54.000 -0.082 0.000 0.870 206 D CB 1.384 42.157 40.800 -0.046 0.000 1.076 206 D HN 0.591 nan 8.370 nan 0.000 0.483 207 A N 3.618 126.395 122.820 -0.072 0.000 2.387 207 A HA 0.089 4.387 4.320 -0.037 0.000 0.234 207 A C 1.447 179.027 177.584 -0.006 0.000 1.253 207 A CA -0.211 51.808 52.037 -0.030 0.000 0.894 207 A CB 0.222 19.193 19.000 -0.048 0.000 0.963 207 A HN 0.437 nan 8.150 nan 0.000 0.508 208 D N 0.402 120.793 120.400 -0.015 0.000 2.224 208 D HA -0.027 4.590 4.640 -0.037 0.000 0.205 208 D C 1.394 177.700 176.300 0.010 0.000 0.965 208 D CA 0.554 54.552 54.000 -0.003 0.000 0.852 208 D CB -0.008 40.785 40.800 -0.012 0.000 0.947 208 D HN 0.538 nan 8.370 nan 0.000 0.494 209 L N -0.653 120.578 121.223 0.013 0.000 2.505 209 L HA 0.295 4.612 4.340 -0.037 0.000 0.226 209 L C 0.805 177.695 176.870 0.033 0.000 1.211 209 L CA -0.371 54.481 54.840 0.021 0.000 0.828 209 L CB -0.567 41.503 42.059 0.019 0.000 1.331 209 L HN -0.133 nan 8.230 nan 0.000 0.513 210 N N 0.000 118.719 118.700 0.032 0.000 1.763 210 N HA 0.000 4.718 4.740 -0.037 0.000 0.220 210 N CA 0.000 53.072 53.050 0.036 0.000 0.885 210 N CB 0.000 38.503 38.487 0.026 0.000 1.341 210 N HN 0.000 nan 8.380 nan 0.000 0.667