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 1gnh_1_A DATA FIRST_RESID 1 DATA SEQUENCE QTDMSRKAFV FPKESDTSYV SLKAPLTKPL KAFTVcLHFY TELSSTRGYS DATA SEQUENCE IFSYATKRQD NEILIFWSKD IGYSFTVGGS EILFEVPEVT VAPVHIcTSW DATA SEQUENCE ESASGIVEFW VDGKPRVRKS LKKGYTVGAE ASIILGQEQD SFGGNFEGSQ DATA SEQUENCE SLVGDIGNVN MWDFVLSPDE INTIYLGGPF SPNVLNWRAL KYEVQGEVFT DATA SEQUENCE KPQLWP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.000 176.000 0.001 0.000 1.003 1 Q CA 0.000 55.807 55.803 0.007 0.000 1.022 1 Q CB 0.000 28.736 28.738 -0.003 0.000 1.108 2 T N 0.394 114.958 114.554 0.017 0.000 2.829 2 T HA 0.248 4.599 4.350 0.000 0.000 0.280 2 T C -0.501 174.151 174.700 -0.080 0.000 0.999 2 T CA -0.557 61.543 62.100 -0.001 0.000 0.983 2 T CB 2.003 70.927 68.868 0.093 0.000 0.968 2 T HN 0.019 nan 8.240 nan 0.000 0.446 3 D N 3.293 123.638 120.400 -0.092 0.000 2.402 3 D HA 0.126 4.766 4.640 0.000 0.000 0.235 3 D C 0.689 176.860 176.300 -0.215 0.000 1.226 3 D CA -0.450 53.473 54.000 -0.128 0.000 0.918 3 D CB 0.539 41.295 40.800 -0.073 0.000 1.043 3 D HN 0.265 nan 8.370 nan 0.000 0.506 4 M N 1.420 120.756 119.600 -0.439 0.000 2.633 4 M HA 0.024 4.504 4.480 0.000 0.000 0.226 4 M C 0.469 176.584 176.300 -0.308 0.000 1.137 4 M CA 0.091 54.979 55.300 -0.687 0.000 1.020 4 M CB -1.081 30.469 32.600 -1.749 0.000 1.675 4 M HN 0.095 nan 8.290 nan 0.000 0.500 5 S N 1.028 116.674 115.700 -0.089 0.000 2.546 5 S HA 0.057 4.527 4.470 0.000 0.000 0.290 5 S C 1.190 175.833 174.600 0.073 0.000 1.290 5 S CA 0.200 58.459 58.200 0.097 0.000 1.069 5 S CB 0.293 63.520 63.200 0.046 0.000 0.846 5 S HN 0.520 nan 8.310 nan 0.000 0.495 6 R N 0.422 120.996 120.500 0.124 0.000 3.951 6 R HA -0.171 4.170 4.340 0.000 0.000 0.352 6 R C -0.817 175.469 176.300 -0.022 0.000 1.178 6 R CA 1.442 57.558 56.100 0.026 0.000 0.949 6 R CB -1.557 28.733 30.300 -0.016 0.000 1.452 6 R HN 0.650 nan 8.270 nan 0.000 0.540 7 K N -0.920 119.516 120.400 0.060 0.000 2.350 7 K HA 0.859 5.179 4.320 0.000 0.000 0.241 7 K C -1.040 175.607 176.600 0.079 0.000 0.994 7 K CA -0.403 55.872 56.287 -0.020 0.000 0.839 7 K CB 2.121 34.554 32.500 -0.112 0.000 1.244 7 K HN 0.136 nan 8.250 nan 0.000 0.443 8 A N 1.180 123.970 122.820 -0.051 0.000 2.549 8 A HA 0.665 4.985 4.320 0.000 0.000 0.297 8 A C -1.663 175.902 177.584 -0.031 0.000 1.061 8 A CA -0.717 51.342 52.037 0.036 0.000 0.690 8 A CB 0.577 19.538 19.000 -0.065 0.000 1.287 8 A HN 0.480 nan 8.150 nan 0.000 0.402 9 F N 0.808 120.868 119.950 0.184 0.000 2.396 9 F HA 0.502 5.029 4.527 0.000 0.000 0.343 9 F C 0.583 176.305 175.800 -0.131 0.000 1.104 9 F CA -0.335 57.638 58.000 -0.045 0.000 1.161 9 F CB 1.888 40.838 39.000 -0.084 0.000 1.146 9 F HN 0.366 nan 8.300 nan 0.000 0.522 10 V N 5.552 125.441 119.914 -0.042 0.000 2.443 10 V HA 0.513 4.633 4.120 0.000 0.000 0.293 10 V C -1.344 174.667 176.094 -0.138 0.000 1.021 10 V CA -0.727 61.561 62.300 -0.020 0.000 0.848 10 V CB 0.775 32.649 31.823 0.086 0.000 0.998 10 V HN 0.518 nan 8.190 nan 0.000 0.424 11 F N 8.075 128.133 119.950 0.179 0.000 2.309 11 F HA 0.499 5.026 4.527 0.000 0.000 0.366 11 F C -1.535 174.332 175.800 0.112 0.000 1.104 11 F CA -2.198 55.877 58.000 0.125 0.000 1.179 11 F CB 1.208 40.249 39.000 0.068 0.000 1.437 11 F HN 0.402 nan 8.300 nan 0.000 0.528 12 P HA -0.125 nan 4.420 nan 0.000 0.218 12 P C -0.470 176.912 177.300 0.137 0.000 1.149 12 P CA 1.341 64.546 63.100 0.175 0.000 0.817 12 P CB 0.182 31.991 31.700 0.182 0.000 0.785 13 K N -1.137 119.357 120.400 0.157 0.000 2.482 13 K HA 0.383 4.704 4.320 0.000 0.000 0.257 13 K C -0.755 175.905 176.600 0.099 0.000 0.969 13 K CA -1.035 55.317 56.287 0.108 0.000 0.842 13 K CB 1.613 34.170 32.500 0.094 0.000 1.359 13 K HN -0.268 nan 8.250 nan 0.000 0.441 14 E N 1.735 121.976 120.200 0.068 0.000 2.493 14 E HA 0.012 4.362 4.350 0.000 0.000 0.255 14 E C -0.814 175.822 176.600 0.060 0.000 0.999 14 E CA 0.141 56.573 56.400 0.053 0.000 0.934 14 E CB 0.453 30.180 29.700 0.046 0.000 0.940 14 E HN 0.635 nan 8.360 nan 0.000 0.473 15 S N 2.791 118.524 115.700 0.054 0.000 2.704 15 S HA 0.323 4.794 4.470 0.000 0.000 0.296 15 S C -0.073 174.566 174.600 0.066 0.000 1.138 15 S CA -0.879 57.361 58.200 0.066 0.000 0.875 15 S CB 1.736 64.985 63.200 0.081 0.000 1.151 15 S HN 0.528 nan 8.310 nan 0.000 0.500 16 D N -0.629 119.829 120.400 0.095 0.000 2.489 16 D HA 0.155 4.795 4.640 0.000 0.000 0.231 16 D C 1.514 177.941 176.300 0.212 0.000 1.114 16 D CA 1.103 55.183 54.000 0.134 0.000 0.842 16 D CB 0.509 41.377 40.800 0.113 0.000 1.133 16 D HN 0.698 nan 8.370 nan 0.000 0.506 17 T N -3.011 111.652 114.554 0.181 0.000 2.969 17 T HA 0.265 4.615 4.350 0.000 0.000 0.250 17 T C 0.794 175.622 174.700 0.215 0.000 1.021 17 T CA -0.261 61.979 62.100 0.234 0.000 1.003 17 T CB 0.160 69.115 68.868 0.146 0.000 1.040 17 T HN -0.184 nan 8.240 nan 0.000 0.492 18 S N 2.379 118.158 115.700 0.131 0.000 2.523 18 S HA 0.628 5.098 4.470 0.000 0.000 0.275 18 S C -0.853 173.827 174.600 0.134 0.000 1.281 18 S CA -0.741 57.521 58.200 0.104 0.000 1.050 18 S CB -0.015 63.298 63.200 0.188 0.000 0.937 18 S HN 0.712 nan 8.310 nan 0.000 0.492 19 Y N -1.094 119.228 120.300 0.036 0.000 2.732 19 Y HA 0.637 5.187 4.550 0.000 0.000 0.342 19 Y C -1.991 173.922 175.900 0.022 0.000 1.203 19 Y CA -1.425 56.649 58.100 -0.044 0.000 1.092 19 Y CB 0.519 38.769 38.460 -0.349 0.000 1.345 19 Y HN 0.278 nan 8.280 nan 0.000 0.458 20 V N 2.086 122.098 119.914 0.163 0.000 2.531 20 V HA 0.573 4.693 4.120 0.000 0.000 0.301 20 V C -0.531 175.647 176.094 0.140 0.000 1.034 20 V CA -0.567 61.712 62.300 -0.035 0.000 0.865 20 V CB 1.609 33.181 31.823 -0.418 0.000 0.995 20 V HN 0.848 nan 8.190 nan 0.000 0.424 21 S N 4.899 120.702 115.700 0.170 0.000 2.480 21 S HA 0.710 5.180 4.470 0.000 0.000 0.286 21 S C -0.816 173.880 174.600 0.160 0.000 1.180 21 S CA -0.456 57.848 58.200 0.173 0.000 1.075 21 S CB 0.597 63.914 63.200 0.194 0.000 0.996 21 S HN 0.450 nan 8.310 nan 0.000 0.487 22 L N 4.828 126.136 121.223 0.142 0.000 2.296 22 L HA 0.530 4.870 4.340 0.000 0.000 0.286 22 L C 0.117 177.066 176.870 0.131 0.000 1.023 22 L CA -0.029 54.928 54.840 0.195 0.000 0.812 22 L CB 1.428 43.639 42.059 0.252 0.000 1.223 22 L HN 0.639 nan 8.230 nan 0.000 0.421 23 K N 2.925 123.408 120.400 0.139 0.000 2.281 23 K HA 0.749 5.070 4.320 0.000 0.000 0.272 23 K C -0.881 175.788 176.600 0.114 0.000 1.048 23 K CA -0.382 55.964 56.287 0.098 0.000 0.898 23 K CB 0.882 33.429 32.500 0.078 0.000 1.128 23 K HN 0.723 nan 8.250 nan 0.000 0.460 24 A N 5.127 128.013 122.820 0.111 0.000 2.304 24 A HA 0.452 4.772 4.320 0.000 0.000 0.323 24 A C -2.228 175.422 177.584 0.110 0.000 1.195 24 A CA -1.441 50.674 52.037 0.130 0.000 0.826 24 A CB 0.612 19.718 19.000 0.177 0.000 1.184 24 A HN 0.695 nan 8.150 nan 0.000 0.496 25 P HA 0.252 nan 4.420 nan 0.000 0.219 25 P C -0.930 176.431 177.300 0.101 0.000 1.832 25 P CA -0.171 62.982 63.100 0.089 0.000 1.014 25 P CB -0.043 31.702 31.700 0.076 0.000 1.939 26 L N 2.526 123.818 121.223 0.115 0.000 2.326 26 L HA 0.272 4.612 4.340 0.000 0.000 0.278 26 L C 1.598 178.533 176.870 0.110 0.000 1.092 26 L CA 0.647 55.565 54.840 0.130 0.000 0.810 26 L CB 1.230 43.391 42.059 0.170 0.000 1.153 26 L HN 0.225 nan 8.230 nan 0.000 0.439 27 T N -0.364 114.254 114.554 0.106 0.000 3.098 27 T HA 0.277 4.627 4.350 0.000 0.000 0.246 27 T C 0.698 175.453 174.700 0.092 0.000 0.983 27 T CA -0.299 61.853 62.100 0.088 0.000 1.094 27 T CB 0.203 69.117 68.868 0.076 0.000 1.035 27 T HN 0.193 nan 8.240 nan 0.000 0.456 28 K N 3.303 123.766 120.400 0.105 0.000 2.143 28 K HA 0.459 4.779 4.320 0.000 0.000 0.272 28 K C -2.610 174.069 176.600 0.132 0.000 1.001 28 K CA -2.394 53.958 56.287 0.107 0.000 0.915 28 K CB 1.120 33.686 32.500 0.109 0.000 1.047 28 K HN 0.292 nan 8.250 nan 0.000 0.458 29 P HA 0.118 nan 4.420 nan 0.000 0.275 29 P C -0.462 176.949 177.300 0.185 0.000 1.228 29 P CA -0.608 62.580 63.100 0.147 0.000 0.786 29 P CB 0.566 32.330 31.700 0.107 0.000 0.927 30 L N 3.744 125.108 121.223 0.235 0.000 2.367 30 L HA 0.158 4.498 4.340 0.000 0.000 0.275 30 L C 1.559 178.673 176.870 0.406 0.000 1.129 30 L CA 0.649 55.679 54.840 0.317 0.000 0.839 30 L CB -0.170 42.097 42.059 0.346 0.000 1.133 30 L HN 0.391 nan 8.230 nan 0.000 0.453 31 K N 1.919 122.521 120.400 0.336 0.000 2.374 31 K HA 0.535 4.855 4.320 0.000 0.000 0.202 31 K C -0.056 176.579 176.600 0.058 0.000 1.040 31 K CA 0.149 56.571 56.287 0.225 0.000 1.085 31 K CB 1.184 33.752 32.500 0.113 0.000 0.873 31 K HN 0.699 nan 8.250 nan 0.000 0.539 32 A N 0.687 123.671 122.820 0.273 0.000 2.522 32 A HA 0.655 4.975 4.320 0.000 0.000 0.291 32 A C -1.685 176.178 177.584 0.465 0.000 1.039 32 A CA -0.926 51.206 52.037 0.159 0.000 0.643 32 A CB 0.666 19.664 19.000 -0.004 0.000 1.310 32 A HN 0.127 nan 8.150 nan 0.000 0.436 33 F N -2.432 117.666 119.950 0.247 0.000 2.799 33 F HA 0.785 5.312 4.527 0.000 0.000 0.316 33 F C -0.909 174.956 175.800 0.108 0.000 1.155 33 F CA -0.461 57.652 58.000 0.188 0.000 0.916 33 F CB 1.039 40.169 39.000 0.218 0.000 1.294 33 F HN 0.626 nan 8.300 nan 0.000 0.447 34 T N 2.034 116.743 114.554 0.259 0.000 2.991 34 T HA 0.614 4.964 4.350 0.000 0.000 0.303 34 T C -1.709 173.164 174.700 0.288 0.000 1.015 34 T CA -0.712 61.432 62.100 0.072 0.000 1.007 34 T CB 1.583 70.302 68.868 -0.248 0.000 1.034 34 T HN 1.292 nan 8.240 nan 0.000 0.446 35 V N 2.719 122.716 119.914 0.138 0.000 2.577 35 V HA 0.774 4.894 4.120 0.000 0.000 0.303 35 V C -0.980 175.029 176.094 -0.142 0.000 1.042 35 V CA -0.416 61.888 62.300 0.006 0.000 0.872 35 V CB 0.675 32.358 31.823 -0.233 0.000 0.998 35 V HN 1.093 nan 8.190 nan 0.000 0.423 36 c N 6.836 125.387 118.600 -0.082 0.000 2.561 36 c HA 0.992 5.562 4.570 0.000 0.000 0.319 36 c C -0.375 173.558 174.090 -0.262 0.000 1.198 36 c CA -0.679 55.507 56.329 -0.238 0.000 1.665 36 c CB 0.783 43.225 42.510 -0.112 0.000 2.258 36 c HN 1.202 nan 8.230 nan 0.000 0.493 37 L N -0.011 120.969 121.223 -0.405 0.000 2.838 37 L HA 0.637 4.977 4.340 0.000 0.000 0.266 37 L C -1.168 175.507 176.870 -0.323 0.000 1.040 37 L CA -0.535 54.144 54.840 -0.269 0.000 0.906 37 L CB 1.220 43.192 42.059 -0.144 0.000 1.501 37 L HN 0.712 nan 8.230 nan 0.000 0.407 38 H N 0.276 119.167 119.070 -0.299 0.000 2.529 38 H HA 0.824 5.380 4.556 0.000 0.000 0.348 38 H C -1.471 173.580 175.328 -0.460 0.000 1.079 38 H CA -0.261 55.444 56.048 -0.571 0.000 1.198 38 H CB 1.681 30.779 29.762 -1.106 0.000 1.521 38 H HN 0.693 nan 8.280 nan 0.000 0.514 39 F N 2.289 122.047 119.950 -0.320 0.000 2.626 39 F HA 0.541 5.068 4.527 0.000 0.000 0.311 39 F C -2.291 173.561 175.800 0.087 0.000 1.088 39 F CA -1.169 56.792 58.000 -0.064 0.000 0.949 39 F CB 1.498 40.534 39.000 0.060 0.000 1.322 39 F HN 0.411 nan 8.300 nan 0.000 0.461 40 Y N 1.750 122.161 120.300 0.184 0.000 2.287 40 Y HA 0.587 5.137 4.550 0.000 0.000 0.325 40 Y C -1.249 174.742 175.900 0.152 0.000 1.139 40 Y CA -1.006 57.154 58.100 0.099 0.000 1.167 40 Y CB 1.209 39.848 38.460 0.299 0.000 1.158 40 Y HN 1.092 nan 8.280 nan 0.000 0.434 41 T N 3.116 117.725 114.554 0.091 0.000 2.865 41 T HA 0.379 4.730 4.350 0.000 0.000 0.294 41 T C -0.207 174.396 174.700 -0.161 0.000 1.119 41 T CA -0.366 61.643 62.100 -0.150 0.000 1.007 41 T CB 1.953 70.662 68.868 -0.265 0.000 1.225 41 T HN 0.726 nan 8.240 nan 0.000 0.515 42 E N 0.852 120.948 120.200 -0.173 0.000 2.526 42 E HA 0.197 4.547 4.350 0.000 0.000 0.208 42 E C 1.131 177.703 176.600 -0.046 0.000 0.997 42 E CA -0.029 56.315 56.400 -0.094 0.000 0.961 42 E CB 0.233 29.879 29.700 -0.090 0.000 1.030 42 E HN 0.362 nan 8.360 nan 0.000 0.483 43 L N 0.461 121.636 121.223 -0.080 0.000 2.141 43 L HA -0.088 4.252 4.340 0.000 0.000 0.209 43 L C 2.053 179.044 176.870 0.202 0.000 1.094 43 L CA 1.338 56.206 54.840 0.047 0.000 0.763 43 L CB -0.805 41.266 42.059 0.020 0.000 0.908 43 L HN 0.060 nan 8.230 nan 0.000 0.437 44 S N -0.424 115.377 115.700 0.168 0.000 2.422 44 S HA -0.291 4.179 4.470 0.000 0.000 0.241 44 S C 1.955 176.750 174.600 0.326 0.000 1.076 44 S CA 1.890 60.139 58.200 0.082 0.000 1.066 44 S CB -0.524 62.453 63.200 -0.371 0.000 0.890 44 S HN 0.534 nan 8.310 nan 0.000 0.465 45 S N 0.014 115.826 115.700 0.187 0.000 2.528 45 S HA 0.038 4.508 4.470 0.000 0.000 0.219 45 S C 1.963 176.655 174.600 0.154 0.000 0.985 45 S CA 0.964 59.265 58.200 0.169 0.000 0.914 45 S CB 0.039 63.301 63.200 0.104 0.000 0.776 45 S HN 0.879 nan 8.310 nan 0.000 0.526 46 T N 0.261 114.913 114.554 0.164 0.000 3.125 46 T HA 0.269 4.619 4.350 0.000 0.000 0.252 46 T C 0.536 175.323 174.700 0.145 0.000 0.981 46 T CA -0.480 61.698 62.100 0.130 0.000 1.069 46 T CB 0.204 69.131 68.868 0.097 0.000 1.091 46 T HN 0.457 nan 8.240 nan 0.000 0.460 47 R N 0.160 120.776 120.500 0.193 0.000 2.885 47 R HA 0.778 5.119 4.340 0.000 0.000 0.260 47 R C -0.003 176.439 176.300 0.236 0.000 1.107 47 R CA -0.932 55.278 56.100 0.183 0.000 0.978 47 R CB 0.776 31.168 30.300 0.154 0.000 1.227 47 R HN 0.181 nan 8.270 nan 0.000 0.473 48 G N -0.238 108.653 108.800 0.152 0.000 2.477 48 G HA2 0.558 4.518 3.960 0.000 0.000 0.304 48 G HA3 0.558 4.518 3.960 0.000 0.000 0.304 48 G C -1.370 173.445 174.900 -0.142 0.000 1.175 48 G CA -0.626 44.455 45.100 -0.031 0.000 0.907 48 G HN 0.641 nan 8.290 nan 0.000 0.509 49 Y N -1.934 117.926 120.300 -0.733 0.000 2.624 49 Y HA 0.701 5.251 4.550 0.000 0.000 0.334 49 Y C -0.369 174.968 175.900 -0.937 0.000 1.155 49 Y CA -1.645 56.105 58.100 -0.582 0.000 1.046 49 Y CB 1.109 39.416 38.460 -0.255 0.000 1.316 49 Y HN 0.582 nan 8.280 nan 0.000 0.457 50 S N 1.534 117.177 115.700 -0.095 0.000 2.475 50 S HA 0.538 5.008 4.470 0.000 0.000 0.281 50 S C 0.255 174.899 174.600 0.074 0.000 1.198 50 S CA -0.553 57.701 58.200 0.090 0.000 1.063 50 S CB 0.150 63.474 63.200 0.207 0.000 0.972 50 S HN 0.733 nan 8.310 nan 0.000 0.486 51 I N 3.186 123.822 120.570 0.110 0.000 2.685 51 I HA 0.305 4.476 4.170 0.000 0.000 0.251 51 I C -0.071 176.180 176.117 0.224 0.000 1.102 51 I CA 0.350 61.696 61.300 0.076 0.000 1.442 51 I CB 0.186 38.172 38.000 -0.024 0.000 1.194 51 I HN 0.561 nan 8.210 nan 0.000 0.448 52 F N 0.608 120.619 119.950 0.101 0.000 2.562 52 F HA 0.481 5.008 4.527 0.000 0.000 0.319 52 F C -0.453 175.424 175.800 0.128 0.000 1.154 52 F CA -0.715 57.356 58.000 0.120 0.000 0.931 52 F CB 1.769 40.857 39.000 0.147 0.000 1.198 52 F HN -0.366 nan 8.300 nan 0.000 0.444 53 S N 6.212 121.701 115.700 -0.351 0.000 2.669 53 S HA 0.369 4.839 4.470 0.000 0.000 0.315 53 S C -1.749 172.633 174.600 -0.363 0.000 1.106 53 S CA -0.296 57.759 58.200 -0.243 0.000 1.107 53 S CB 0.152 63.271 63.200 -0.135 0.000 0.990 53 S HN 0.584 nan 8.310 nan 0.000 0.471 54 Y N 4.623 124.691 120.300 -0.386 0.000 2.369 54 Y HA 0.657 5.207 4.550 0.000 0.000 0.337 54 Y C -0.163 175.634 175.900 -0.172 0.000 0.961 54 Y CA -0.437 57.481 58.100 -0.304 0.000 1.186 54 Y CB 0.654 38.993 38.460 -0.201 0.000 1.139 54 Y HN 0.738 nan 8.280 nan 0.000 0.494 55 A N 4.243 126.890 122.820 -0.289 0.000 2.356 55 A HA 0.852 5.172 4.320 0.000 0.000 0.323 55 A C -0.592 176.920 177.584 -0.119 0.000 1.119 55 A CA -0.585 51.356 52.037 -0.160 0.000 0.790 55 A CB 1.142 20.050 19.000 -0.154 0.000 1.273 55 A HN 0.645 nan 8.150 nan 0.000 0.452 56 T N 0.640 115.257 114.554 0.105 0.000 2.940 56 T HA 0.347 4.697 4.350 0.000 0.000 0.288 56 T C 1.122 176.006 174.700 0.306 0.000 1.045 56 T CA -0.684 61.563 62.100 0.247 0.000 1.018 56 T CB 1.650 70.605 68.868 0.145 0.000 1.151 56 T HN 0.682 nan 8.240 nan 0.000 0.529 57 K N 1.054 121.512 120.400 0.097 0.000 2.057 57 K HA -0.112 4.208 4.320 0.000 0.000 0.207 57 K C 2.185 178.775 176.600 -0.017 0.000 1.049 57 K CA 0.781 57.005 56.287 -0.105 0.000 0.931 57 K CB -0.069 32.210 32.500 -0.368 0.000 0.714 57 K HN 0.365 nan 8.250 nan 0.000 0.440 58 R N 1.831 122.334 120.500 0.004 0.000 2.093 58 R HA -0.068 4.272 4.340 0.000 0.000 0.224 58 R C 0.211 176.535 176.300 0.040 0.000 1.101 58 R CA 1.194 57.304 56.100 0.017 0.000 0.979 58 R CB -0.057 30.256 30.300 0.021 0.000 0.877 58 R HN 0.238 nan 8.270 nan 0.000 0.441 59 Q N 1.882 121.722 119.800 0.066 0.000 2.303 59 Q HA 0.138 4.478 4.340 0.000 0.000 0.267 59 Q C -0.325 175.707 176.000 0.053 0.000 1.011 59 Q CA -0.433 55.405 55.803 0.058 0.000 0.740 59 Q CB 1.838 30.628 28.738 0.087 0.000 1.250 59 Q HN 0.271 nan 8.270 nan 0.000 0.458 60 D N 2.546 122.961 120.400 0.024 0.000 2.219 60 D HA -0.136 4.504 4.640 0.000 0.000 0.205 60 D C -0.511 175.780 176.300 -0.015 0.000 0.970 60 D CA 0.727 54.732 54.000 0.009 0.000 0.851 60 D CB 0.162 40.958 40.800 -0.008 0.000 0.943 60 D HN 0.621 nan 8.370 nan 0.000 0.488 61 N N 0.338 119.021 118.700 -0.028 0.000 2.914 61 N HA 0.077 4.817 4.740 0.000 0.000 0.304 61 N C 0.298 175.774 175.510 -0.056 0.000 1.727 61 N CA -0.250 52.769 53.050 -0.052 0.000 0.986 61 N CB 1.180 39.611 38.487 -0.093 0.000 1.297 61 N HN -0.053 nan 8.380 nan 0.000 0.490 62 E N 1.098 121.311 120.200 0.021 0.000 2.051 62 E HA -0.036 4.314 4.350 0.000 0.000 0.192 62 E C 0.087 176.642 176.600 -0.075 0.000 0.991 62 E CA 1.073 57.506 56.400 0.055 0.000 0.799 62 E CB 0.253 30.112 29.700 0.265 0.000 0.748 62 E HN 0.543 nan 8.360 nan 0.000 0.449 63 I N -0.560 119.990 120.570 -0.035 0.000 2.627 63 I HA 0.437 4.607 4.170 0.000 0.000 0.288 63 I C -2.171 173.963 176.117 0.029 0.000 1.202 63 I CA -0.996 60.228 61.300 -0.128 0.000 1.050 63 I CB 1.776 39.581 38.000 -0.326 0.000 1.264 63 I HN -0.014 nan 8.210 nan 0.000 0.429 64 L N 7.823 129.043 121.223 -0.005 0.000 2.464 64 L HA 0.721 5.061 4.340 0.000 0.000 0.266 64 L C -1.839 175.179 176.870 0.248 0.000 0.965 64 L CA -0.286 54.631 54.840 0.127 0.000 0.833 64 L CB 1.822 43.902 42.059 0.035 0.000 1.296 64 L HN 0.639 nan 8.230 nan 0.000 0.405 65 I N 5.035 125.859 120.570 0.424 0.000 2.339 65 I HA 0.462 4.632 4.170 0.000 0.000 0.290 65 I C -1.104 175.286 176.117 0.455 0.000 0.994 65 I CA -0.340 61.273 61.300 0.521 0.000 1.191 65 I CB 1.496 39.818 38.000 0.536 0.000 1.343 65 I HN 0.522 nan 8.210 nan 0.000 0.458 66 F N 6.480 126.574 119.950 0.239 0.000 2.613 66 F HA 0.457 4.984 4.527 0.000 0.000 0.310 66 F C -1.560 174.292 175.800 0.086 0.000 1.085 66 F CA -0.730 57.337 58.000 0.110 0.000 0.945 66 F CB 2.427 41.439 39.000 0.019 0.000 1.298 66 F HN 0.448 nan 8.300 nan 0.000 0.455 67 W N 5.874 126.722 121.300 -0.753 0.000 2.294 67 W HA 0.488 5.148 4.660 0.000 0.000 0.314 67 W C -1.233 174.933 176.519 -0.588 0.000 1.044 67 W CA -0.863 56.051 57.345 -0.719 0.000 1.284 67 W CB 1.610 30.328 29.460 -1.238 0.000 1.231 67 W HN 0.632 nan 8.180 nan 0.000 0.419 68 S N 5.855 121.162 115.700 -0.655 0.000 2.410 68 S HA 0.165 4.635 4.470 0.000 0.000 0.304 68 S C 0.087 174.236 174.600 -0.752 0.000 1.095 68 S CA -0.664 57.307 58.200 -0.381 0.000 1.089 68 S CB 1.498 64.615 63.200 -0.139 0.000 0.968 68 S HN 0.470 nan 8.310 nan 0.000 0.480 69 K N 2.159 122.300 120.400 -0.432 0.000 2.548 69 K HA -0.134 4.187 4.320 0.000 0.000 0.277 69 K C -0.016 176.445 176.600 -0.232 0.000 1.001 69 K CA 1.189 57.354 56.287 -0.204 0.000 1.102 69 K CB -0.255 32.254 32.500 0.016 0.000 0.848 69 K HN 0.871 nan 8.250 nan 0.000 0.487 70 D N 1.738 122.046 120.400 -0.154 0.000 2.978 70 D HA -0.250 4.390 4.640 0.000 0.000 0.205 70 D C 0.828 177.001 176.300 -0.211 0.000 1.093 70 D CA 1.668 55.597 54.000 -0.119 0.000 1.006 70 D CB -0.807 39.955 40.800 -0.063 0.000 1.116 70 D HN 0.612 nan 8.370 nan 0.000 0.419 71 I N -1.805 118.520 120.570 -0.407 0.000 3.623 71 I HA 0.457 4.627 4.170 0.000 0.000 0.253 71 I C 1.561 177.386 176.117 -0.486 0.000 1.144 71 I CA 0.638 61.717 61.300 -0.369 0.000 1.461 71 I CB 0.506 38.312 38.000 -0.323 0.000 1.575 71 I HN 0.198 nan 8.210 nan 0.000 0.445 72 G N -0.382 107.888 108.800 -0.883 0.000 2.373 72 G HA2 0.069 4.029 3.960 0.000 0.000 0.250 72 G HA3 0.069 4.029 3.960 0.000 0.000 0.250 72 G C -1.811 172.625 174.900 -0.773 0.000 1.304 72 G CA -0.816 43.745 45.100 -0.898 0.000 0.948 72 G HN -0.057 nan 8.290 nan 0.000 0.474 73 Y N 0.890 121.141 120.300 -0.081 0.000 2.335 73 Y HA 0.593 5.143 4.550 0.000 0.000 0.331 73 Y C 0.986 176.849 175.900 -0.062 0.000 1.094 73 Y CA 0.422 58.531 58.100 0.015 0.000 1.253 73 Y CB 1.842 40.239 38.460 -0.105 0.000 1.203 73 Y HN 0.433 nan 8.280 nan 0.000 0.508 74 S N 5.455 121.274 115.700 0.199 0.000 2.532 74 S HA 0.387 4.858 4.470 0.000 0.000 0.318 74 S C -1.298 173.466 174.600 0.274 0.000 1.083 74 S CA -0.577 57.700 58.200 0.128 0.000 1.131 74 S CB -0.374 62.874 63.200 0.080 0.000 0.973 74 S HN 0.445 nan 8.310 nan 0.000 0.468 75 F N 5.371 125.384 119.950 0.104 0.000 2.385 75 F HA 0.591 5.118 4.527 0.000 0.000 0.360 75 F C 0.146 176.003 175.800 0.095 0.000 1.122 75 F CA -0.315 57.813 58.000 0.214 0.000 1.090 75 F CB 1.478 40.713 39.000 0.391 0.000 1.150 75 F HN 0.469 nan 8.300 nan 0.000 0.472 76 T N 6.302 120.547 114.554 -0.515 0.000 2.841 76 T HA 0.626 4.976 4.350 0.000 0.000 0.285 76 T C -1.825 172.488 174.700 -0.646 0.000 0.991 76 T CA -0.643 61.158 62.100 -0.498 0.000 0.966 76 T CB 1.105 69.812 68.868 -0.268 0.000 0.962 76 T HN 0.714 nan 8.240 nan 0.000 0.438 77 V N 4.487 124.029 119.914 -0.621 0.000 2.525 77 V HA 0.749 4.869 4.120 0.000 0.000 0.299 77 V C 0.685 176.415 176.094 -0.607 0.000 1.034 77 V CA 0.719 62.662 62.300 -0.595 0.000 0.863 77 V CB 0.722 32.122 31.823 -0.704 0.000 0.999 77 V HN 1.731 nan 8.190 nan 0.000 0.423 78 G N 4.336 112.812 108.800 -0.541 0.000 2.225 78 G HA2 0.092 4.053 3.960 0.000 0.000 0.264 78 G HA3 0.092 4.053 3.960 0.000 0.000 0.264 78 G C 1.463 176.116 174.900 -0.411 0.000 1.060 78 G CA 0.848 45.538 45.100 -0.683 0.000 0.833 78 G HN 2.636 nan 8.290 nan 0.000 0.498 79 G N -1.913 106.724 108.800 -0.272 0.000 2.245 79 G HA2 -0.134 3.826 3.960 0.000 0.000 0.264 79 G HA3 -0.134 3.826 3.960 0.000 0.000 0.264 79 G C 0.586 175.364 174.900 -0.204 0.000 0.985 79 G CA 0.931 45.914 45.100 -0.196 0.000 0.625 79 G HN 1.849 nan 8.290 nan 0.000 0.536 80 S N 0.793 116.341 115.700 -0.253 0.000 2.457 80 S HA 0.529 4.999 4.470 0.000 0.000 0.289 80 S C 0.059 174.529 174.600 -0.216 0.000 1.163 80 S CA -0.427 57.649 58.200 -0.207 0.000 1.078 80 S CB 1.997 65.084 63.200 -0.189 0.000 0.987 80 S HN 0.525 nan 8.310 nan 0.000 0.482 81 E N 2.704 122.798 120.200 -0.176 0.000 2.283 81 E HA 0.658 5.008 4.350 0.000 0.000 0.267 81 E C -1.044 175.471 176.600 -0.142 0.000 1.045 81 E CA -0.510 55.789 56.400 -0.169 0.000 0.884 81 E CB 0.925 30.528 29.700 -0.162 0.000 1.106 81 E HN 0.581 nan 8.360 nan 0.000 0.408 82 I N 2.622 123.109 120.570 -0.137 0.000 2.841 82 I HA 0.246 4.416 4.170 0.000 0.000 0.298 82 I C -1.906 174.036 176.117 -0.292 0.000 1.304 82 I CA -0.900 60.286 61.300 -0.191 0.000 1.019 82 I CB 1.658 39.580 38.000 -0.131 0.000 1.282 82 I HN 0.442 nan 8.210 nan 0.000 0.432 83 L N 6.016 126.981 121.223 -0.429 0.000 2.346 83 L HA 0.547 4.887 4.340 0.000 0.000 0.274 83 L C -1.290 175.164 176.870 -0.695 0.000 1.007 83 L CA -0.179 54.398 54.840 -0.438 0.000 0.818 83 L CB 1.571 43.472 42.059 -0.264 0.000 1.284 83 L HN 0.289 nan 8.230 nan 0.000 0.424 84 F N 1.597 121.459 119.950 -0.146 0.000 2.552 84 F HA 0.363 4.890 4.527 0.000 0.000 0.369 84 F C 0.421 176.169 175.800 -0.085 0.000 1.112 84 F CA -0.896 57.016 58.000 -0.147 0.000 1.129 84 F CB 0.774 39.570 39.000 -0.339 0.000 1.360 84 F HN 0.399 nan 8.300 nan 0.000 0.473 85 E N 2.145 122.370 120.200 0.041 0.000 2.415 85 E HA 0.255 4.605 4.350 0.000 0.000 0.263 85 E C -0.644 175.999 176.600 0.072 0.000 0.995 85 E CA 0.023 56.421 56.400 -0.003 0.000 0.915 85 E CB 1.636 31.319 29.700 -0.029 0.000 0.951 85 E HN 0.199 nan 8.360 nan 0.000 0.449 86 V N 6.058 125.998 119.914 0.044 0.000 2.439 86 V HA 0.088 4.208 4.120 0.000 0.000 0.277 86 V C -1.211 174.953 176.094 0.117 0.000 1.008 86 V CA -1.039 61.349 62.300 0.146 0.000 0.846 86 V CB 1.300 33.306 31.823 0.305 0.000 1.031 86 V HN 0.670 nan 8.190 nan 0.000 0.441 87 P HA -0.102 nan 4.420 nan 0.000 0.212 87 P C 0.467 177.827 177.300 0.100 0.000 1.180 87 P CA 0.816 63.958 63.100 0.069 0.000 0.906 87 P CB 0.702 32.431 31.700 0.048 0.000 0.782 88 E N 0.589 120.850 120.200 0.100 0.000 2.052 88 E HA 0.285 4.635 4.350 0.000 0.000 0.283 88 E C -0.896 175.779 176.600 0.125 0.000 1.071 88 E CA -0.518 55.940 56.400 0.097 0.000 0.851 88 E CB 0.783 30.525 29.700 0.071 0.000 1.066 88 E HN -0.158 nan 8.360 nan 0.000 0.396 89 V N 4.409 124.408 119.914 0.141 0.000 2.509 89 V HA 0.302 4.422 4.120 0.000 0.000 0.284 89 V C -0.150 175.982 176.094 0.063 0.000 1.047 89 V CA 0.102 62.476 62.300 0.124 0.000 0.952 89 V CB 1.742 33.664 31.823 0.164 0.000 0.988 89 V HN 0.728 nan 8.190 nan 0.000 0.469 90 T N 4.584 119.157 114.554 0.032 0.000 2.887 90 T HA 0.463 4.813 4.350 0.000 0.000 0.288 90 T C -1.011 173.697 174.700 0.015 0.000 1.021 90 T CA -0.374 61.742 62.100 0.028 0.000 1.000 90 T CB 1.620 70.506 68.868 0.030 0.000 1.034 90 T HN 0.744 nan 8.240 nan 0.000 0.467 91 V N 4.154 124.094 119.914 0.043 0.000 2.334 91 V HA 0.835 4.955 4.120 0.000 0.000 0.267 91 V C -0.250 175.913 176.094 0.115 0.000 1.040 91 V CA 0.444 62.800 62.300 0.094 0.000 0.866 91 V CB -0.365 31.521 31.823 0.105 0.000 1.019 91 V HN 1.217 nan 8.190 nan 0.000 0.468 92 A N 6.764 129.636 122.820 0.088 0.000 2.569 92 A HA 0.760 5.080 4.320 0.000 0.000 0.292 92 A C -3.279 174.105 177.584 -0.333 0.000 1.032 92 A CA -1.092 50.858 52.037 -0.145 0.000 0.669 92 A CB 1.184 20.122 19.000 -0.103 0.000 1.290 92 A HN 0.600 nan 8.150 nan 0.000 0.422 93 P HA 0.366 nan 4.420 nan 0.000 0.269 93 P C -0.661 176.456 177.300 -0.305 0.000 1.209 93 P CA -0.007 62.819 63.100 -0.455 0.000 0.776 93 P CB 0.936 32.483 31.700 -0.256 0.000 0.876 94 V N 2.593 122.227 119.914 -0.465 0.000 2.789 94 V HA 0.534 4.654 4.120 0.000 0.000 0.311 94 V C -1.512 174.281 176.094 -0.501 0.000 1.073 94 V CA -0.703 61.328 62.300 -0.448 0.000 0.921 94 V CB 1.896 33.420 31.823 -0.499 0.000 1.009 94 V HN 0.625 nan 8.190 nan 0.000 0.426 95 H N 5.994 124.750 119.070 -0.524 0.000 2.505 95 H HA 0.761 5.318 4.556 0.000 0.000 0.338 95 H C -0.562 174.500 175.328 -0.444 0.000 1.057 95 H CA -0.276 55.364 56.048 -0.680 0.000 1.202 95 H CB 1.554 30.801 29.762 -0.859 0.000 1.466 95 H HN 0.887 nan 8.280 nan 0.000 0.499 96 I N 1.815 121.894 120.570 -0.818 0.000 2.689 96 I HA 0.626 4.796 4.170 0.000 0.000 0.299 96 I C -1.215 174.410 176.117 -0.821 0.000 1.059 96 I CA -0.891 59.977 61.300 -0.721 0.000 1.055 96 I CB 2.012 39.654 38.000 -0.598 0.000 1.243 96 I HN 0.521 nan 8.210 nan 0.000 0.425 97 c N 2.833 121.012 118.600 -0.703 0.000 2.482 97 c HA 0.817 5.387 4.570 0.000 0.000 0.317 97 c C 0.046 173.780 174.090 -0.592 0.000 1.197 97 c CA -0.162 55.829 56.329 -0.563 0.000 1.432 97 c CB 1.721 43.926 42.510 -0.509 0.000 2.062 97 c HN 0.901 nan 8.230 nan 0.000 0.471 98 T N 2.029 116.274 114.554 -0.515 0.000 2.912 98 T HA 0.833 5.183 4.350 0.000 0.000 0.299 98 T C -0.779 173.715 174.700 -0.342 0.000 1.052 98 T CA -0.175 61.603 62.100 -0.537 0.000 0.996 98 T CB 1.232 69.663 68.868 -0.729 0.000 1.070 98 T HN 0.953 nan 8.240 nan 0.000 0.465 99 S N 2.826 118.325 115.700 -0.334 0.000 2.564 99 S HA 0.810 5.281 4.470 0.000 0.000 0.274 99 S C -1.691 172.758 174.600 -0.253 0.000 1.124 99 S CA -1.007 57.000 58.200 -0.323 0.000 0.869 99 S CB 1.650 64.703 63.200 -0.246 0.000 1.105 99 S HN 0.913 nan 8.310 nan 0.000 0.472 100 W N 1.474 122.385 121.300 -0.650 0.000 3.032 100 W HA 0.688 5.348 4.660 0.000 0.000 0.335 100 W C -1.621 174.752 176.519 -0.244 0.000 1.154 100 W CA -0.466 56.657 57.345 -0.371 0.000 1.204 100 W CB 1.449 30.722 29.460 -0.311 0.000 1.416 100 W HN 0.947 nan 8.180 nan 0.000 0.521 101 E N 3.693 123.296 120.200 -0.996 0.000 2.244 101 E HA 0.227 4.577 4.350 0.000 0.000 0.260 101 E C 0.167 176.032 176.600 -1.225 0.000 0.884 101 E CA -0.127 55.726 56.400 -0.912 0.000 0.777 101 E CB 2.313 31.768 29.700 -0.409 0.000 1.197 101 E HN 0.466 nan 8.360 nan 0.000 0.416 102 S N 3.600 118.533 115.700 -1.279 0.000 2.359 102 S HA -0.225 4.245 4.470 0.000 0.000 0.224 102 S C 1.904 176.351 174.600 -0.255 0.000 1.035 102 S CA 1.948 59.748 58.200 -0.667 0.000 1.018 102 S CB -0.248 62.808 63.200 -0.240 0.000 0.876 102 S HN 0.649 nan 8.310 nan 0.000 0.448 103 A N 0.470 123.158 122.820 -0.220 0.000 2.042 103 A HA -0.095 4.225 4.320 0.000 0.000 0.222 103 A C 2.300 179.838 177.584 -0.078 0.000 1.167 103 A CA 2.487 54.460 52.037 -0.106 0.000 0.649 103 A CB -0.644 18.302 19.000 -0.090 0.000 0.809 103 A HN 0.961 nan 8.150 nan 0.000 0.457 104 S N -4.934 110.698 115.700 -0.113 0.000 2.651 104 S HA 0.436 4.907 4.470 0.000 0.000 0.259 104 S C 1.378 175.966 174.600 -0.021 0.000 1.073 104 S CA 1.063 59.231 58.200 -0.054 0.000 1.090 104 S CB 0.152 63.319 63.200 -0.056 0.000 1.042 104 S HN 1.996 nan 8.310 nan 0.000 0.581 105 G N 1.796 110.557 108.800 -0.064 0.000 2.179 105 G HA2 -0.218 3.742 3.960 0.000 0.000 0.260 105 G HA3 -0.218 3.742 3.960 0.000 0.000 0.260 105 G C 0.013 174.977 174.900 0.107 0.000 0.977 105 G CA 0.162 45.313 45.100 0.086 0.000 0.641 105 G HN 0.611 nan 8.290 nan 0.000 0.533 106 I N 1.116 121.688 120.570 0.003 0.000 2.517 106 I HA 0.357 4.527 4.170 0.000 0.000 0.285 106 I C 0.644 176.809 176.117 0.081 0.000 1.106 106 I CA -0.071 61.255 61.300 0.045 0.000 1.402 106 I CB 1.269 39.268 38.000 -0.001 0.000 1.399 106 I HN 0.031 nan 8.210 nan 0.000 0.535 107 V N 7.340 127.364 119.914 0.183 0.000 2.495 107 V HA 0.452 4.572 4.120 0.000 0.000 0.298 107 V C -0.363 175.806 176.094 0.124 0.000 1.031 107 V CA -0.281 62.145 62.300 0.209 0.000 0.871 107 V CB 1.906 33.992 31.823 0.437 0.000 0.988 107 V HN 0.776 nan 8.190 nan 0.000 0.432 108 E N 5.066 125.264 120.200 -0.003 0.000 2.207 108 E HA 0.522 4.872 4.350 0.000 0.000 0.270 108 E C -1.784 174.692 176.600 -0.206 0.000 0.927 108 E CA -0.521 55.826 56.400 -0.088 0.000 0.799 108 E CB 2.800 32.526 29.700 0.044 0.000 1.172 108 E HN 0.653 nan 8.360 nan 0.000 0.404 109 F N 1.997 121.565 119.950 -0.636 0.000 2.579 109 F HA 0.372 4.899 4.527 0.000 0.000 0.325 109 F C -1.761 173.664 175.800 -0.624 0.000 1.162 109 F CA -0.629 56.934 58.000 -0.729 0.000 0.946 109 F CB 0.923 39.056 39.000 -1.445 0.000 1.211 109 F HN 0.414 nan 8.300 nan 0.000 0.447 110 W N 6.355 127.263 121.300 -0.654 0.000 2.417 110 W HA 0.682 5.343 4.660 0.000 0.000 0.315 110 W C -1.347 174.867 176.519 -0.508 0.000 1.045 110 W CA -1.056 56.009 57.345 -0.467 0.000 1.221 110 W CB 1.676 30.882 29.460 -0.424 0.000 1.309 110 W HN 0.172 nan 8.180 nan 0.000 0.453 111 V N 4.404 124.214 119.914 -0.173 0.000 2.384 111 V HA 0.200 4.320 4.120 0.000 0.000 0.287 111 V C -0.100 175.876 176.094 -0.197 0.000 1.020 111 V CA -0.928 61.263 62.300 -0.181 0.000 0.850 111 V CB 1.391 33.189 31.823 -0.041 0.000 0.987 111 V HN 0.639 nan 8.190 nan 0.000 0.436 112 D N 4.430 124.658 120.400 -0.286 0.000 2.708 112 D HA -0.197 4.443 4.640 0.000 0.000 0.236 112 D C 1.348 177.118 176.300 -0.883 0.000 1.146 112 D CA 1.730 55.431 54.000 -0.498 0.000 0.662 112 D CB -1.018 39.639 40.800 -0.237 0.000 1.059 112 D HN 1.385 nan 8.370 nan 0.000 0.428 113 G N -1.195 107.129 108.800 -0.794 0.000 2.205 113 G HA2 -0.342 3.618 3.960 0.000 0.000 0.261 113 G HA3 -0.342 3.618 3.960 0.000 0.000 0.261 113 G C 0.280 175.178 174.900 -0.003 0.000 0.980 113 G CA 0.667 45.441 45.100 -0.543 0.000 0.632 113 G HN 0.323 nan 8.290 nan 0.000 0.533 114 K N 1.468 121.836 120.400 -0.054 0.000 2.274 114 K HA 0.488 4.808 4.320 0.000 0.000 0.262 114 K C -2.466 173.985 176.600 -0.248 0.000 0.961 114 K CA -2.129 54.122 56.287 -0.061 0.000 0.833 114 K CB 2.570 35.018 32.500 -0.087 0.000 1.102 114 K HN 0.207 nan 8.250 nan 0.000 0.436 115 P HA 0.208 nan 4.420 nan 0.000 0.275 115 P C -0.384 176.538 177.300 -0.630 0.000 1.227 115 P CA -0.415 61.982 63.100 -1.171 0.000 0.781 115 P CB 1.011 31.662 31.700 -1.749 0.000 0.906 116 R N 1.385 121.538 120.500 -0.579 0.000 2.553 116 R HA 0.427 4.767 4.340 0.000 0.000 0.263 116 R C 0.115 176.240 176.300 -0.291 0.000 1.066 116 R CA -1.061 54.844 56.100 -0.326 0.000 1.135 116 R CB 0.224 30.323 30.300 -0.335 0.000 1.148 116 R HN 0.291 nan 8.270 nan 0.000 0.558 117 V N 1.758 121.608 119.914 -0.108 0.000 3.287 117 V HA 0.070 4.190 4.120 0.000 0.000 0.306 117 V C 1.100 177.193 176.094 -0.002 0.000 1.103 117 V CA -0.033 62.232 62.300 -0.058 0.000 1.159 117 V CB 0.010 31.837 31.823 0.007 0.000 1.036 117 V HN 0.495 nan 8.190 nan 0.000 0.487 118 R N 2.064 122.560 120.500 -0.006 0.000 2.357 118 R HA 0.520 4.861 4.340 0.000 0.000 0.296 118 R C -0.472 175.887 176.300 0.099 0.000 1.052 118 R CA -0.474 55.649 56.100 0.039 0.000 0.988 118 R CB 0.851 31.154 30.300 0.005 0.000 1.025 118 R HN 0.657 nan 8.270 nan 0.000 0.469 119 K N 0.468 120.966 120.400 0.163 0.000 2.400 119 K HA 0.334 4.654 4.320 0.000 0.000 0.246 119 K C -0.705 175.977 176.600 0.137 0.000 0.995 119 K CA -0.696 55.673 56.287 0.136 0.000 0.840 119 K CB 2.331 34.911 32.500 0.133 0.000 1.293 119 K HN 0.314 nan 8.250 nan 0.000 0.445 120 S N 1.127 116.889 115.700 0.103 0.000 2.475 120 S HA 0.684 5.154 4.470 0.000 0.000 0.298 120 S C -1.586 173.101 174.600 0.145 0.000 1.119 120 S CA -0.680 57.591 58.200 0.119 0.000 1.085 120 S CB 0.386 63.632 63.200 0.077 0.000 1.028 120 S HN 0.417 nan 8.310 nan 0.000 0.489 121 L N 4.514 125.873 121.223 0.225 0.000 2.705 121 L HA 0.487 4.827 4.340 0.000 0.000 0.260 121 L C -0.790 176.286 176.870 0.344 0.000 0.921 121 L CA -0.108 54.865 54.840 0.220 0.000 0.948 121 L CB 1.301 43.489 42.059 0.215 0.000 1.427 121 L HN 0.677 nan 8.230 nan 0.000 0.432 122 K N 2.675 123.198 120.400 0.205 0.000 3.148 122 K HA -0.214 4.106 4.320 0.000 0.000 0.267 122 K C -0.022 176.876 176.600 0.497 0.000 0.996 122 K CA 0.928 57.364 56.287 0.249 0.000 0.737 122 K CB -0.825 31.673 32.500 -0.004 0.000 1.308 122 K HN 0.800 nan 8.250 nan 0.000 0.470 123 K N 0.217 120.814 120.400 0.329 0.000 2.436 123 K HA 0.128 4.448 4.320 0.000 0.000 0.275 123 K C 1.352 178.111 176.600 0.265 0.000 0.999 123 K CA 1.339 57.779 56.287 0.256 0.000 0.980 123 K CB 0.188 32.772 32.500 0.140 0.000 0.919 123 K HN 0.478 nan 8.250 nan 0.000 0.484 124 G N 2.535 111.469 108.800 0.223 0.000 2.284 124 G HA2 -0.352 3.608 3.960 0.000 0.000 0.261 124 G HA3 -0.352 3.608 3.960 0.000 0.000 0.261 124 G C 0.080 175.156 174.900 0.294 0.000 0.997 124 G CA 0.671 45.891 45.100 0.200 0.000 0.621 124 G HN 0.742 nan 8.290 nan 0.000 0.534 125 Y N 1.408 121.904 120.300 0.326 0.000 2.279 125 Y HA 0.476 5.027 4.550 0.000 0.000 0.350 125 Y C 0.809 176.973 175.900 0.441 0.000 1.288 125 Y CA 1.183 59.484 58.100 0.334 0.000 1.547 125 Y CB 1.011 39.655 38.460 0.307 0.000 1.381 125 Y HN 0.373 nan 8.280 nan 0.000 0.630 126 T N 3.370 117.750 114.554 -0.290 0.000 3.143 126 T HA 0.426 4.777 4.350 0.000 0.000 0.312 126 T C -1.787 172.809 174.700 -0.173 0.000 0.986 126 T CA -0.752 61.352 62.100 0.008 0.000 1.024 126 T CB -0.078 68.783 68.868 -0.012 0.000 1.030 126 T HN 0.511 nan 8.240 nan 0.000 0.448 127 V N 4.649 124.703 119.914 0.233 0.000 2.637 127 V HA 0.499 4.619 4.120 0.000 0.000 0.296 127 V C 1.659 177.863 176.094 0.183 0.000 1.046 127 V CA 0.148 62.587 62.300 0.231 0.000 1.066 127 V CB 1.009 32.943 31.823 0.185 0.000 0.968 127 V HN 1.066 nan 8.190 nan 0.000 0.483 128 G N 2.933 111.857 108.800 0.206 0.000 2.432 128 G HA2 0.366 4.326 3.960 0.000 0.000 0.239 128 G HA3 0.366 4.326 3.960 0.000 0.000 0.239 128 G C 0.895 175.941 174.900 0.243 0.000 1.291 128 G CA 0.205 45.414 45.100 0.182 0.000 0.863 128 G HN 1.072 nan 8.290 nan 0.000 0.560 129 A N 1.492 124.417 122.820 0.174 0.000 1.935 129 A HA 0.155 4.475 4.320 0.000 0.000 0.214 129 A C 1.318 178.993 177.584 0.151 0.000 1.178 129 A CA 1.043 53.188 52.037 0.180 0.000 0.640 129 A CB -0.214 18.866 19.000 0.133 0.000 0.825 129 A HN 0.771 nan 8.150 nan 0.000 0.447 130 E N 0.122 120.389 120.200 0.111 0.000 2.089 130 E HA 0.630 4.980 4.350 0.000 0.000 0.284 130 E C -0.495 176.177 176.600 0.120 0.000 1.023 130 E CA -0.241 56.220 56.400 0.102 0.000 0.819 130 E CB 0.839 30.585 29.700 0.077 0.000 1.076 130 E HN 0.315 nan 8.360 nan 0.000 0.396 131 A N 2.773 125.594 122.820 0.001 0.000 2.566 131 A HA 0.570 4.890 4.320 0.000 0.000 0.292 131 A C -0.935 176.411 177.584 -0.396 0.000 1.112 131 A CA -0.890 51.007 52.037 -0.233 0.000 0.707 131 A CB 2.286 20.718 19.000 -0.946 0.000 1.302 131 A HN 0.474 nan 8.150 nan 0.000 0.409 132 S N 0.787 116.058 115.700 -0.715 0.000 2.420 132 S HA 0.608 5.078 4.470 0.000 0.000 0.313 132 S C -0.694 173.588 174.600 -0.530 0.000 1.079 132 S CA -0.428 57.335 58.200 -0.729 0.000 1.104 132 S CB -0.498 61.995 63.200 -1.177 0.000 0.969 132 S HN 0.431 nan 8.310 nan 0.000 0.471 133 I N 6.461 126.820 120.570 -0.353 0.000 2.330 133 I HA 0.456 4.626 4.170 0.000 0.000 0.289 133 I C -0.377 175.621 176.117 -0.198 0.000 1.001 133 I CA -0.402 60.723 61.300 -0.291 0.000 1.193 133 I CB 1.102 39.035 38.000 -0.112 0.000 1.345 133 I HN 0.485 nan 8.210 nan 0.000 0.461 134 I N 6.543 126.962 120.570 -0.251 0.000 2.569 134 I HA 0.383 4.553 4.170 0.000 0.000 0.296 134 I C -0.967 175.074 176.117 -0.126 0.000 1.028 134 I CA -0.935 60.276 61.300 -0.150 0.000 1.082 134 I CB 2.427 40.291 38.000 -0.226 0.000 1.264 134 I HN 0.271 nan 8.210 nan 0.000 0.429 135 L N 4.155 125.378 121.223 0.000 0.000 2.307 135 L HA 0.625 4.965 4.340 0.000 0.000 0.284 135 L C 0.802 177.628 176.870 -0.074 0.000 1.023 135 L CA 0.298 55.180 54.840 0.069 0.000 0.810 135 L CB 1.128 43.337 42.059 0.250 0.000 1.231 135 L HN 0.880 nan 8.230 nan 0.000 0.423 136 G N 1.610 110.260 108.800 -0.250 0.000 2.241 136 G HA2 -0.182 3.778 3.960 0.000 0.000 0.244 136 G HA3 -0.182 3.778 3.960 0.000 0.000 0.244 136 G C 0.362 174.955 174.900 -0.511 0.000 0.998 136 G CA -0.202 44.484 45.100 -0.690 0.000 0.621 136 G HN 0.464 nan 8.290 nan 0.000 0.519 137 Q N -0.230 119.318 119.800 -0.420 0.000 2.451 137 Q HA 0.562 4.902 4.340 0.000 0.000 0.281 137 Q C -1.105 174.720 176.000 -0.291 0.000 1.099 137 Q CA -0.745 54.763 55.803 -0.491 0.000 0.806 137 Q CB 1.764 29.807 28.738 -1.157 0.000 1.419 137 Q HN 0.262 nan 8.270 nan 0.000 0.427 138 E N 1.914 122.051 120.200 -0.105 0.000 2.081 138 E HA 0.163 4.513 4.350 0.000 0.000 0.276 138 E C -0.972 175.711 176.600 0.138 0.000 0.950 138 E CA -0.324 56.105 56.400 0.049 0.000 0.776 138 E CB 0.788 30.569 29.700 0.135 0.000 1.094 138 E HN 0.445 nan 8.360 nan 0.000 0.402 139 Q N 2.539 122.392 119.800 0.090 0.000 2.313 139 Q HA 0.076 4.416 4.340 0.000 0.000 0.266 139 Q C -0.225 175.791 176.000 0.027 0.000 0.989 139 Q CA 0.304 56.172 55.803 0.107 0.000 0.890 139 Q CB 0.820 29.560 28.738 0.003 0.000 1.200 139 Q HN 0.369 nan 8.270 nan 0.000 0.396 140 D N 0.526 120.926 120.400 -0.001 0.000 2.527 140 D HA 0.105 4.745 4.640 0.000 0.000 0.224 140 D C -0.724 175.549 176.300 -0.044 0.000 1.217 140 D CA 0.299 54.281 54.000 -0.029 0.000 0.819 140 D CB 0.773 41.556 40.800 -0.028 0.000 1.061 140 D HN 0.468 nan 8.370 nan 0.000 0.515 141 S N -0.680 114.988 115.700 -0.053 0.000 2.565 141 S HA 0.306 4.776 4.470 0.000 0.000 0.274 141 S C -0.770 173.830 174.600 -0.000 0.000 1.144 141 S CA -0.898 57.286 58.200 -0.026 0.000 0.849 141 S CB 0.752 63.914 63.200 -0.064 0.000 1.103 141 S HN -0.052 nan 8.310 nan 0.000 0.455 142 F N 3.012 122.902 119.950 -0.100 0.000 2.440 142 F HA 0.388 4.915 4.527 0.000 0.000 0.379 142 F C 1.644 177.376 175.800 -0.113 0.000 1.061 142 F CA 1.825 59.766 58.000 -0.098 0.000 1.026 142 F CB -0.624 38.326 39.000 -0.083 0.000 0.967 142 F HN 1.466 nan 8.300 nan 0.000 0.547 143 G N 3.188 111.782 108.800 -0.343 0.000 2.148 143 G HA2 -0.052 3.908 3.960 0.000 0.000 0.254 143 G HA3 -0.052 3.908 3.960 0.000 0.000 0.254 143 G C 0.253 174.964 174.900 -0.316 0.000 0.981 143 G CA 0.019 44.949 45.100 -0.283 0.000 0.670 143 G HN 1.492 nan 8.290 nan 0.000 0.528 144 G N -1.356 107.177 108.800 -0.444 0.000 2.650 144 G HA2 0.600 4.560 3.960 0.000 0.000 0.310 144 G HA3 0.600 4.560 3.960 0.000 0.000 0.310 144 G C -0.215 174.194 174.900 -0.819 0.000 1.270 144 G CA 0.436 44.959 45.100 -0.962 0.000 0.810 144 G HN 1.245 nan 8.290 nan 0.000 0.493 145 N N -0.989 117.275 118.700 -0.727 0.000 2.753 145 N HA -0.134 4.606 4.740 0.000 0.000 0.252 145 N C -0.868 174.531 175.510 -0.184 0.000 1.071 145 N CA 0.481 53.325 53.050 -0.344 0.000 0.690 145 N CB -1.109 37.270 38.487 -0.179 0.000 0.906 145 N HN 0.407 nan 8.380 nan 0.000 0.552 146 F N 0.625 120.533 119.950 -0.069 0.000 2.420 146 F HA 0.323 4.850 4.527 0.000 0.000 0.352 146 F C 1.153 176.941 175.800 -0.021 0.000 1.108 146 F CA -1.240 56.724 58.000 -0.060 0.000 1.162 146 F CB 0.879 39.838 39.000 -0.068 0.000 1.118 146 F HN 0.105 nan 8.300 nan 0.000 0.510 147 E N 1.519 121.831 120.200 0.188 0.000 2.115 147 E HA 0.419 4.769 4.350 0.000 0.000 0.282 147 E C 1.160 177.827 176.600 0.112 0.000 0.987 147 E CA -0.264 56.206 56.400 0.117 0.000 0.797 147 E CB 1.306 31.057 29.700 0.085 0.000 1.086 147 E HN 0.694 nan 8.360 nan 0.000 0.397 148 G N 2.864 111.722 108.800 0.097 0.000 2.498 148 G HA2 -0.238 3.722 3.960 0.000 0.000 0.219 148 G HA3 -0.238 3.722 3.960 0.000 0.000 0.219 148 G C 1.277 176.222 174.900 0.075 0.000 1.119 148 G CA 0.688 45.835 45.100 0.078 0.000 0.766 148 G HN 0.557 nan 8.290 nan 0.000 0.552 149 S N -0.530 115.222 115.700 0.087 0.000 2.607 149 S HA 0.057 4.527 4.470 0.000 0.000 0.224 149 S C 1.695 176.378 174.600 0.139 0.000 0.969 149 S CA 0.489 58.749 58.200 0.099 0.000 0.927 149 S CB -0.079 63.174 63.200 0.089 0.000 0.772 149 S HN 0.572 nan 8.310 nan 0.000 0.533 150 Q N 0.452 120.338 119.800 0.144 0.000 2.084 150 Q HA 0.295 4.635 4.340 0.000 0.000 0.230 150 Q C -0.208 175.856 176.000 0.107 0.000 0.806 150 Q CA -0.210 55.716 55.803 0.205 0.000 1.083 150 Q CB 1.034 29.962 28.738 0.317 0.000 1.208 150 Q HN 0.292 nan 8.270 nan 0.000 0.462 151 S N 0.996 116.720 115.700 0.040 0.000 2.617 151 S HA 0.444 4.914 4.470 0.000 0.000 0.269 151 S C -0.534 174.009 174.600 -0.095 0.000 1.292 151 S CA -0.590 57.570 58.200 -0.068 0.000 1.010 151 S CB 0.617 63.778 63.200 -0.066 0.000 0.944 151 S HN 0.345 nan 8.310 nan 0.000 0.536 152 L N 4.436 125.512 121.223 -0.244 0.000 2.295 152 L HA 0.694 5.034 4.340 0.000 0.000 0.285 152 L C -1.322 175.432 176.870 -0.194 0.000 1.035 152 L CA -0.261 54.422 54.840 -0.263 0.000 0.806 152 L CB 1.521 43.395 42.059 -0.309 0.000 1.214 152 L HN 0.420 nan 8.230 nan 0.000 0.426 153 V N 5.917 125.759 119.914 -0.120 0.000 2.349 153 V HA 0.966 5.086 4.120 0.000 0.000 0.284 153 V C 0.444 176.542 176.094 0.006 0.000 1.014 153 V CA 0.333 62.637 62.300 0.007 0.000 0.826 153 V CB 0.084 31.902 31.823 -0.008 0.000 1.009 153 V HN 1.142 nan 8.190 nan 0.000 0.431 154 G N 4.444 113.330 108.800 0.144 0.000 2.373 154 G HA2 0.197 4.158 3.960 0.000 0.000 0.250 154 G HA3 0.197 4.158 3.960 0.000 0.000 0.250 154 G C -2.033 173.035 174.900 0.279 0.000 1.304 154 G CA -0.686 44.479 45.100 0.108 0.000 0.948 154 G HN 0.531 nan 8.290 nan 0.000 0.474 155 D N -0.286 120.309 120.400 0.325 0.000 2.269 155 D HA 0.769 5.409 4.640 0.000 0.000 0.244 155 D C -0.361 176.315 176.300 0.626 0.000 0.992 155 D CA -0.125 54.150 54.000 0.458 0.000 0.894 155 D CB 2.473 43.544 40.800 0.451 0.000 1.248 155 D HN 0.594 nan 8.370 nan 0.000 0.468 156 I N 0.386 121.345 120.570 0.650 0.000 2.692 156 I HA 0.721 4.891 4.170 0.000 0.000 0.293 156 I C -0.859 175.584 176.117 0.542 0.000 1.200 156 I CA -0.150 61.503 61.300 0.588 0.000 1.036 156 I CB 1.531 39.855 38.000 0.542 0.000 1.258 156 I HN 0.526 nan 8.210 nan 0.000 0.421 157 G N 3.370 112.368 108.800 0.329 0.000 2.548 157 G HA2 0.221 4.182 3.960 0.000 0.000 0.301 157 G HA3 0.221 4.182 3.960 0.000 0.000 0.301 157 G C -0.773 173.770 174.900 -0.595 0.000 1.349 157 G CA -0.629 44.414 45.100 -0.095 0.000 0.792 157 G HN 0.761 nan 8.290 nan 0.000 0.481 158 N N -1.530 116.281 118.700 -1.482 0.000 2.716 158 N HA -0.185 4.555 4.740 0.000 0.000 0.250 158 N C 0.065 175.195 175.510 -0.633 0.000 1.033 158 N CA 0.848 53.244 53.050 -1.090 0.000 0.727 158 N CB -0.797 37.593 38.487 -0.162 0.000 0.950 158 N HN 1.052 nan 8.380 nan 0.000 0.541 159 V N -0.317 119.155 119.914 -0.737 0.000 2.461 159 V HA 0.539 4.660 4.120 0.000 0.000 0.275 159 V C 0.230 176.362 176.094 0.062 0.000 1.047 159 V CA -0.135 62.075 62.300 -0.151 0.000 0.955 159 V CB 1.307 33.177 31.823 0.078 0.000 0.988 159 V HN 0.316 nan 8.190 nan 0.000 0.471 160 N N 5.385 124.072 118.700 -0.021 0.000 2.416 160 N HA 0.752 5.492 4.740 0.000 0.000 0.276 160 N C -1.245 174.117 175.510 -0.247 0.000 1.261 160 N CA -0.658 52.309 53.050 -0.140 0.000 0.790 160 N CB 2.159 40.502 38.487 -0.239 0.000 1.554 160 N HN 0.898 nan 8.380 nan 0.000 0.481 161 M N 0.915 120.274 119.600 -0.402 0.000 2.322 161 M HA 0.466 4.946 4.480 0.000 0.000 0.286 161 M C -1.967 174.192 176.300 -0.235 0.000 1.111 161 M CA -0.439 54.778 55.300 -0.138 0.000 0.941 161 M CB 1.771 34.393 32.600 0.037 0.000 1.671 161 M HN 0.519 nan 8.290 nan 0.000 0.470 162 W N 2.339 123.602 121.300 -0.062 0.000 2.719 162 W HA 0.290 4.950 4.660 0.000 0.000 0.352 162 W C 0.089 176.584 176.519 -0.040 0.000 1.085 162 W CA -0.409 56.838 57.345 -0.163 0.000 1.187 162 W CB 1.628 30.698 29.460 -0.651 0.000 1.417 162 W HN 0.742 nan 8.180 nan 0.000 0.557 163 D N -0.233 120.348 120.400 0.303 0.000 2.328 163 D HA 0.051 4.692 4.640 0.000 0.000 0.221 163 D C -0.147 176.386 176.300 0.389 0.000 1.072 163 D CA 0.174 54.383 54.000 0.349 0.000 0.850 163 D CB -0.417 40.580 40.800 0.329 0.000 0.922 163 D HN 0.116 nan 8.370 nan 0.000 0.516 164 F N -1.898 118.198 119.950 0.243 0.000 2.675 164 F HA 0.692 5.219 4.527 0.000 0.000 0.324 164 F C -0.867 174.951 175.800 0.031 0.000 1.106 164 F CA -1.914 56.154 58.000 0.113 0.000 0.970 164 F CB 0.949 39.998 39.000 0.080 0.000 1.385 164 F HN -0.316 nan 8.300 nan 0.000 0.489 165 V N 3.365 123.345 119.914 0.110 0.000 2.408 165 V HA 0.221 4.341 4.120 0.000 0.000 0.267 165 V C 0.049 176.076 176.094 -0.113 0.000 1.047 165 V CA -0.448 61.798 62.300 -0.089 0.000 0.937 165 V CB 0.514 32.295 31.823 -0.070 0.000 0.999 165 V HN 0.568 nan 8.190 nan 0.000 0.472 166 L N 5.211 126.196 121.223 -0.397 0.000 2.456 166 L HA 0.217 4.557 4.340 0.000 0.000 0.272 166 L C 0.989 177.673 176.870 -0.310 0.000 1.189 166 L CA 0.980 55.545 54.840 -0.459 0.000 0.846 166 L CB 1.186 42.749 42.059 -0.826 0.000 1.111 166 L HN 0.926 nan 8.230 nan 0.000 0.475 167 S N 3.022 118.578 115.700 -0.239 0.000 2.669 167 S HA 0.438 4.908 4.470 0.000 0.000 0.270 167 S C -1.896 172.526 174.600 -0.296 0.000 1.225 167 S CA -1.063 57.030 58.200 -0.177 0.000 0.991 167 S CB 0.832 63.972 63.200 -0.100 0.000 0.987 167 S HN 0.503 nan 8.310 nan 0.000 0.552 168 P HA -0.098 nan 4.420 nan 0.000 0.216 168 P C 0.763 177.881 177.300 -0.302 0.000 1.150 168 P CA 1.279 64.222 63.100 -0.262 0.000 0.837 168 P CB -0.019 31.734 31.700 0.088 0.000 0.786 169 D N -0.554 119.740 120.400 -0.177 0.000 2.117 169 D HA -0.136 4.504 4.640 0.000 0.000 0.198 169 D C 1.824 178.009 176.300 -0.191 0.000 0.982 169 D CA 1.089 55.005 54.000 -0.140 0.000 0.828 169 D CB -0.249 40.504 40.800 -0.078 0.000 0.967 169 D HN 0.366 nan 8.370 nan 0.000 0.464 170 E N 0.816 120.872 120.200 -0.239 0.000 2.028 170 E HA -0.084 4.266 4.350 0.000 0.000 0.191 170 E C 2.443 178.791 176.600 -0.420 0.000 0.988 170 E CA 0.401 56.635 56.400 -0.277 0.000 0.799 170 E CB -0.060 29.466 29.700 -0.291 0.000 0.755 170 E HN 0.261 nan 8.360 nan 0.000 0.447 171 I N 2.032 122.246 120.570 -0.594 0.000 2.399 171 I HA -0.294 3.876 4.170 0.000 0.000 0.254 171 I C 2.489 178.293 176.117 -0.522 0.000 1.146 171 I CA 0.816 61.664 61.300 -0.753 0.000 1.412 171 I CB -0.418 36.805 38.000 -1.295 0.000 1.076 171 I HN 0.223 nan 8.210 nan 0.000 0.432 172 N N 0.594 119.057 118.700 -0.396 0.000 2.135 172 N HA -0.182 4.558 4.740 0.000 0.000 0.186 172 N C 2.026 177.473 175.510 -0.105 0.000 1.027 172 N CA 2.171 55.113 53.050 -0.180 0.000 0.849 172 N CB 0.021 38.440 38.487 -0.113 0.000 1.002 172 N HN 0.405 nan 8.380 nan 0.000 0.425 173 T N -0.352 114.127 114.554 -0.124 0.000 2.788 173 T HA -0.093 4.257 4.350 0.000 0.000 0.268 173 T C 2.131 176.789 174.700 -0.071 0.000 1.044 173 T CA 0.884 62.949 62.100 -0.059 0.000 1.139 173 T CB -0.433 68.433 68.868 -0.002 0.000 0.867 173 T HN 0.072 nan 8.240 nan 0.000 0.454 174 I N 0.685 121.123 120.570 -0.220 0.000 2.151 174 I HA -0.089 4.081 4.170 0.000 0.000 0.243 174 I C 2.330 178.339 176.117 -0.180 0.000 1.080 174 I CA 1.440 62.526 61.300 -0.357 0.000 1.339 174 I CB -0.846 36.810 38.000 -0.572 0.000 1.039 174 I HN 0.312 nan 8.210 nan 0.000 0.409 175 Y N 0.510 120.608 120.300 -0.336 0.000 2.114 175 Y HA -0.215 4.335 4.550 0.000 0.000 0.284 175 Y C 2.174 177.912 175.900 -0.269 0.000 1.143 175 Y CA 1.490 59.315 58.100 -0.457 0.000 1.135 175 Y CB -0.477 37.771 38.460 -0.353 0.000 0.980 175 Y HN 0.031 nan 8.280 nan 0.000 0.499 176 L N 0.670 121.692 121.223 -0.335 0.000 2.549 176 L HA 0.144 4.484 4.340 0.000 0.000 0.229 176 L C 1.378 178.138 176.870 -0.184 0.000 1.158 176 L CA 1.405 56.044 54.840 -0.335 0.000 0.842 176 L CB -1.328 40.636 42.059 -0.159 0.000 0.952 176 L HN 0.528 nan 8.230 nan 0.000 0.452 177 G N -0.786 107.963 108.800 -0.085 0.000 2.452 177 G HA2 -0.079 3.881 3.960 0.000 0.000 0.275 177 G HA3 -0.079 3.881 3.960 0.000 0.000 0.275 177 G C 0.492 175.444 174.900 0.086 0.000 1.131 177 G CA -0.018 45.105 45.100 0.037 0.000 1.031 177 G HN 0.682 nan 8.290 nan 0.000 0.511 178 G N -0.081 108.819 108.800 0.167 0.000 2.613 178 G HA2 0.897 4.857 3.960 0.000 0.000 0.303 178 G HA3 0.897 4.857 3.960 0.000 0.000 0.303 178 G C -2.327 172.725 174.900 0.254 0.000 1.312 178 G CA -0.955 44.242 45.100 0.163 0.000 1.036 178 G HN 0.368 nan 8.290 nan 0.000 0.513 179 P HA 0.581 nan 4.420 nan 0.000 0.292 179 P C -1.463 175.956 177.300 0.198 0.000 1.283 179 P CA -0.341 62.785 63.100 0.044 0.000 0.835 179 P CB 1.315 33.023 31.700 0.014 0.000 1.017 180 F N -1.979 118.049 119.950 0.131 0.000 2.741 180 F HA 0.654 5.181 4.527 0.000 0.000 0.313 180 F C -1.110 174.816 175.800 0.210 0.000 1.153 180 F CA -1.132 56.987 58.000 0.199 0.000 0.931 180 F CB 0.867 40.037 39.000 0.283 0.000 1.335 180 F HN 0.109 nan 8.300 nan 0.000 0.460 181 S N 2.058 118.033 115.700 0.459 0.000 2.745 181 S HA 0.622 5.092 4.470 0.000 0.000 0.283 181 S C -2.748 172.040 174.600 0.313 0.000 1.170 181 S CA -1.113 57.252 58.200 0.275 0.000 1.119 181 S CB 0.999 64.307 63.200 0.179 0.000 1.035 181 S HN 0.423 nan 8.310 nan 0.000 0.483 182 P HA 0.288 nan 4.420 nan 0.000 0.272 182 P C -0.036 177.140 177.300 -0.208 0.000 1.240 182 P CA -0.304 62.404 63.100 -0.654 0.000 0.791 182 P CB 0.430 31.696 31.700 -0.723 0.000 0.978 183 N N -0.076 118.522 118.700 -0.169 0.000 2.305 183 N HA 0.097 4.838 4.740 0.000 0.000 0.248 183 N C -0.196 175.352 175.510 0.063 0.000 1.290 183 N CA -0.167 52.915 53.050 0.053 0.000 0.873 183 N CB -0.186 38.430 38.487 0.215 0.000 1.261 183 N HN 0.141 nan 8.380 nan 0.000 0.504 184 V N -0.853 119.060 119.914 -0.001 0.000 3.889 184 V HA 0.384 4.505 4.120 0.000 0.000 0.184 184 V C -0.660 175.473 176.094 0.064 0.000 1.311 184 V CA 0.141 62.483 62.300 0.070 0.000 1.277 184 V CB 0.192 32.081 31.823 0.111 0.000 1.364 184 V HN 0.077 nan 8.190 nan 0.000 0.567 185 L N 2.284 123.516 121.223 0.015 0.000 2.333 185 L HA 0.638 4.978 4.340 0.000 0.000 0.280 185 L C -0.734 176.138 176.870 0.004 0.000 1.004 185 L CA 0.030 54.916 54.840 0.077 0.000 0.820 185 L CB 1.421 43.575 42.059 0.158 0.000 1.247 185 L HN 0.263 nan 8.230 nan 0.000 0.416 186 N N 2.496 121.242 118.700 0.078 0.000 2.491 186 N HA 0.080 4.820 4.740 0.000 0.000 0.274 186 N C 0.342 175.967 175.510 0.191 0.000 1.023 186 N CA -0.466 52.631 53.050 0.079 0.000 0.902 186 N CB 1.115 39.619 38.487 0.030 0.000 1.267 186 N HN 0.721 nan 8.380 nan 0.000 0.503 187 W N 3.957 125.276 121.300 0.031 0.000 2.468 187 W HA -0.045 4.615 4.660 0.000 0.000 0.262 187 W C 0.648 177.183 176.519 0.026 0.000 1.241 187 W CA 0.615 57.990 57.345 0.051 0.000 1.232 187 W CB 0.494 30.005 29.460 0.084 0.000 1.124 187 W HN 0.562 nan 8.180 nan 0.000 0.597 188 R N -0.279 120.276 120.500 0.091 0.000 2.276 188 R HA 0.085 4.425 4.340 0.000 0.000 0.196 188 R C 0.821 177.096 176.300 -0.043 0.000 0.961 188 R CA 0.794 56.886 56.100 -0.013 0.000 1.024 188 R CB 0.125 30.423 30.300 -0.002 0.000 0.940 188 R HN -0.047 nan 8.270 nan 0.000 0.480 189 A N 0.808 123.619 122.820 -0.015 0.000 3.365 189 A HA 0.245 4.565 4.320 0.000 0.000 0.258 189 A C -0.942 176.659 177.584 0.027 0.000 0.964 189 A CA -0.588 51.449 52.037 -0.001 0.000 0.988 189 A CB 0.212 19.220 19.000 0.013 0.000 1.193 189 A HN 0.084 nan 8.150 nan 0.000 0.508 190 L N 0.398 121.622 121.223 0.002 0.000 2.371 190 L HA 0.470 4.810 4.340 0.000 0.000 0.272 190 L C 0.288 177.271 176.870 0.189 0.000 1.124 190 L CA 0.417 55.309 54.840 0.085 0.000 0.816 190 L CB 0.897 42.919 42.059 -0.061 0.000 1.129 190 L HN 0.337 nan 8.230 nan 0.000 0.448 191 K N 4.348 124.876 120.400 0.214 0.000 2.521 191 K HA 0.377 4.697 4.320 0.000 0.000 0.248 191 K C -1.595 175.137 176.600 0.220 0.000 0.978 191 K CA -0.573 55.803 56.287 0.147 0.000 0.947 191 K CB 0.602 33.151 32.500 0.081 0.000 1.165 191 K HN 0.573 nan 8.250 nan 0.000 0.445 192 Y N -0.257 120.077 120.300 0.056 0.000 2.698 192 Y HA 0.655 5.205 4.550 0.000 0.000 0.332 192 Y C -1.141 174.770 175.900 0.019 0.000 1.119 192 Y CA -1.439 56.697 58.100 0.060 0.000 1.109 192 Y CB 1.293 39.821 38.460 0.113 0.000 1.308 192 Y HN 0.363 nan 8.280 nan 0.000 0.499 193 E N 1.029 121.258 120.200 0.049 0.000 2.287 193 E HA 0.547 4.897 4.350 0.000 0.000 0.274 193 E C -2.017 174.569 176.600 -0.023 0.000 0.896 193 E CA -0.714 55.645 56.400 -0.068 0.000 0.788 193 E CB 2.407 32.085 29.700 -0.037 0.000 1.244 193 E HN 0.656 nan 8.360 nan 0.000 0.408 194 V N 3.269 123.148 119.914 -0.059 0.000 2.686 194 V HA 0.370 4.490 4.120 0.000 0.000 0.295 194 V C -0.275 175.662 176.094 -0.261 0.000 1.057 194 V CA -0.289 61.924 62.300 -0.144 0.000 1.012 194 V CB 1.597 33.377 31.823 -0.071 0.000 1.006 194 V HN 0.676 nan 8.190 nan 0.000 0.477 195 Q N 1.697 121.250 119.800 -0.412 0.000 2.275 195 Q HA 0.601 4.941 4.340 0.000 0.000 0.258 195 Q C -0.210 175.583 176.000 -0.346 0.000 0.960 195 Q CA 0.751 56.277 55.803 -0.461 0.000 0.801 195 Q CB 1.630 29.829 28.738 -0.898 0.000 1.302 195 Q HN 1.254 nan 8.270 nan 0.000 0.433 196 G N 2.700 111.376 108.800 -0.206 0.000 2.482 196 G HA2 -0.229 3.731 3.960 0.000 0.000 0.214 196 G HA3 -0.229 3.731 3.960 0.000 0.000 0.214 196 G C -0.778 174.013 174.900 -0.181 0.000 1.271 196 G CA -0.256 44.766 45.100 -0.130 0.000 0.944 196 G HN 0.567 nan 8.290 nan 0.000 0.568 197 E N 0.066 120.191 120.200 -0.124 0.000 2.148 197 E HA 0.466 4.816 4.350 0.000 0.000 0.308 197 E C 0.100 176.513 176.600 -0.312 0.000 1.278 197 E CA 0.349 56.622 56.400 -0.212 0.000 1.368 197 E CB 0.293 29.994 29.700 0.001 0.000 1.229 197 E HN 1.540 nan 8.360 nan 0.000 0.494 198 V N 2.629 122.199 119.914 -0.573 0.000 2.638 198 V HA 0.664 4.784 4.120 0.000 0.000 0.306 198 V C -1.382 174.301 176.094 -0.685 0.000 1.052 198 V CA -0.660 61.307 62.300 -0.555 0.000 0.885 198 V CB 0.768 32.286 31.823 -0.507 0.000 0.999 198 V HN 0.271 nan 8.190 nan 0.000 0.424 199 F N 2.164 122.053 119.950 -0.102 0.000 2.575 199 F HA 0.772 5.299 4.527 0.000 0.000 0.330 199 F C 0.582 176.396 175.800 0.022 0.000 1.056 199 F CA -0.830 57.158 58.000 -0.021 0.000 0.964 199 F CB 2.349 41.333 39.000 -0.026 0.000 1.258 199 F HN 0.407 nan 8.300 nan 0.000 0.484 200 T N 2.665 117.360 114.554 0.235 0.000 2.788 200 T HA 0.470 4.820 4.350 0.000 0.000 0.296 200 T C -0.401 174.327 174.700 0.046 0.000 1.009 200 T CA -0.795 61.365 62.100 0.100 0.000 0.949 200 T CB 0.635 69.538 68.868 0.060 0.000 0.946 200 T HN 0.218 nan 8.240 nan 0.000 0.453 201 K N 2.842 123.237 120.400 -0.007 0.000 2.433 201 K HA 0.591 4.911 4.320 0.000 0.000 0.252 201 K C -2.941 173.597 176.600 -0.102 0.000 1.015 201 K CA -2.747 53.511 56.287 -0.048 0.000 0.860 201 K CB 1.171 33.641 32.500 -0.051 0.000 1.359 201 K HN 0.160 nan 8.250 nan 0.000 0.452 202 P HA 0.041 nan 4.420 nan 0.000 0.268 202 P C -0.601 176.543 177.300 -0.261 0.000 1.204 202 P CA -0.134 62.873 63.100 -0.156 0.000 0.768 202 P CB 0.316 31.939 31.700 -0.128 0.000 0.842 203 Q N 2.222 121.796 119.800 -0.375 0.000 2.364 203 Q HA 0.097 4.437 4.340 0.000 0.000 0.267 203 Q C -0.133 175.443 176.000 -0.707 0.000 0.999 203 Q CA -0.104 55.236 55.803 -0.771 0.000 0.886 203 Q CB 0.325 28.435 28.738 -1.047 0.000 1.243 203 Q HN 0.287 nan 8.270 nan 0.000 0.415 204 L N 0.547 121.283 121.223 -0.812 0.000 2.307 204 L HA 0.118 4.458 4.340 0.000 0.000 0.211 204 L C 0.495 177.192 176.870 -0.288 0.000 1.099 204 L CA 0.286 54.898 54.840 -0.380 0.000 0.816 204 L CB -0.440 41.549 42.059 -0.117 0.000 0.952 204 L HN 0.707 nan 8.230 nan 0.000 0.455 205 W N 0.782 121.979 121.300 -0.172 0.000 2.202 205 W HA 0.558 5.218 4.660 0.000 0.000 0.332 205 W C -2.089 174.307 176.519 -0.205 0.000 1.263 205 W CA -2.367 54.831 57.345 -0.245 0.000 1.223 205 W CB -1.111 28.085 29.460 -0.440 0.000 1.128 205 W HN -0.269 nan 8.180 nan 0.000 0.573 206 P HA 0.000 nan 4.420 nan 0.000 0.216 206 P CA 0.000 63.103 63.100 0.005 0.000 0.800 206 P CB 0.000 31.695 31.700 -0.008 0.000 0.726