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 2wrl_1_C DATA FIRST_RESID 2 DATA SEQUENCE PKHGKRYRAL LEKVDPNKVY TIDEAARLVK ELATAKFDET VEVHAKLGID DATA SEQUENCE PRRSDQNVRG TVSLPHGLGK QVRVLAIAKG EKIKEAEEAG ADYVGGEEII DATA SEQUENCE QKILDGWMDF DAVVATPDVM GAVGSKLGRI LGPRGLLPNP KAGTVGFNIG DATA SEQUENCE EIIREIKAGR IEFRNDKTGA IHAPVGKASF PPEKLADNIR AFIRALEAHK DATA SEQUENCE PEGAKGTFLR SVYVTTTMGP SVRINPHS 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.307 177.300 0.012 0.000 1.155 2 P CA 0.000 63.114 63.100 0.023 0.000 0.800 2 P CB 0.000 31.731 31.700 0.051 0.000 0.726 3 K N -0.403 119.986 120.400 -0.019 0.000 2.305 3 K HA 0.081 4.401 4.320 -0.000 0.000 0.199 3 K C -0.022 176.538 176.600 -0.067 0.000 1.047 3 K CA 1.147 57.374 56.287 -0.101 0.000 0.976 3 K CB 0.146 32.521 32.500 -0.209 0.000 0.765 3 K HN 0.583 nan 8.250 nan 0.000 0.474 4 H N -2.462 116.643 119.070 0.059 0.000 2.960 4 H HA 0.374 4.930 4.556 -0.000 0.000 0.338 4 H C -0.317 175.071 175.328 0.100 0.000 1.261 4 H CA -0.940 55.159 56.048 0.086 0.000 1.136 4 H CB 1.665 31.594 29.762 0.278 0.000 1.875 4 H HN 0.105 nan 8.280 nan 0.000 0.550 5 G N 0.245 109.189 108.800 0.240 0.000 2.572 5 G HA2 0.078 4.038 3.960 -0.000 0.000 0.261 5 G HA3 0.078 4.038 3.960 -0.000 0.000 0.261 5 G C 0.668 175.675 174.900 0.177 0.000 1.197 5 G CA -0.252 44.943 45.100 0.159 0.000 0.870 5 G HN 0.652 nan 8.290 nan 0.000 0.548 6 K N -0.011 120.454 120.400 0.108 0.000 2.001 6 K HA -0.087 4.233 4.320 -0.000 0.000 0.208 6 K C 2.457 179.101 176.600 0.074 0.000 1.048 6 K CA 1.129 57.463 56.287 0.078 0.000 0.932 6 K CB -0.188 32.343 32.500 0.051 0.000 0.715 6 K HN 0.499 nan 8.250 nan 0.000 0.437 7 R N -0.428 120.117 120.500 0.074 0.000 2.113 7 R HA -0.263 4.077 4.340 -0.000 0.000 0.244 7 R C 2.296 178.647 176.300 0.085 0.000 1.142 7 R CA 2.094 58.232 56.100 0.063 0.000 0.953 7 R CB -0.704 29.632 30.300 0.059 0.000 0.860 7 R HN 0.365 nan 8.270 nan 0.000 0.438 8 Y N 1.260 121.546 120.300 -0.024 0.000 2.030 8 Y HA -0.265 4.285 4.550 -0.000 0.000 0.274 8 Y C 2.387 178.275 175.900 -0.020 0.000 1.153 8 Y CA 2.223 60.295 58.100 -0.047 0.000 1.115 8 Y CB -0.516 37.889 38.460 -0.092 0.000 0.969 8 Y HN 0.048 nan 8.280 nan 0.000 0.488 9 R N -0.167 120.272 120.500 -0.103 0.000 2.119 9 R HA -0.218 4.122 4.340 -0.000 0.000 0.246 9 R C 2.365 178.577 176.300 -0.147 0.000 1.146 9 R CA 1.436 57.432 56.100 -0.173 0.000 0.962 9 R CB -0.753 29.534 30.300 -0.021 0.000 0.863 9 R HN 0.470 nan 8.270 nan 0.000 0.442 10 A N 0.446 123.222 122.820 -0.074 0.000 2.172 10 A HA -0.067 4.253 4.320 -0.000 0.000 0.216 10 A C 1.919 179.459 177.584 -0.074 0.000 1.154 10 A CA 0.962 52.967 52.037 -0.054 0.000 0.701 10 A CB -0.277 18.711 19.000 -0.021 0.000 0.789 10 A HN 0.194 nan 8.150 nan 0.000 0.465 11 L N -1.403 119.747 121.223 -0.122 0.000 2.200 11 L HA 0.040 4.380 4.340 -0.000 0.000 0.200 11 L C 2.167 178.949 176.870 -0.147 0.000 1.072 11 L CA 0.365 55.136 54.840 -0.116 0.000 0.787 11 L CB -0.606 41.397 42.059 -0.093 0.000 0.957 11 L HN 0.278 nan 8.230 nan 0.000 0.459 12 L N 0.323 121.395 121.223 -0.252 0.000 2.283 12 L HA -0.266 4.074 4.340 -0.000 0.000 0.217 12 L C 2.677 179.492 176.870 -0.093 0.000 1.104 12 L CA 0.843 55.565 54.840 -0.198 0.000 0.772 12 L CB -0.553 41.364 42.059 -0.237 0.000 0.899 12 L HN 0.367 nan 8.230 nan 0.000 0.439 13 E N 0.867 121.019 120.200 -0.079 0.000 2.021 13 E HA -0.228 4.122 4.350 -0.000 0.000 0.200 13 E C 1.441 178.033 176.600 -0.014 0.000 1.015 13 E CA 1.496 57.873 56.400 -0.038 0.000 0.824 13 E CB -0.341 29.339 29.700 -0.033 0.000 0.762 13 E HN 0.375 nan 8.360 nan 0.000 0.454 14 K N 0.768 121.157 120.400 -0.018 0.000 3.225 14 K HA 0.099 4.419 4.320 -0.000 0.000 0.282 14 K C -0.415 176.199 176.600 0.023 0.000 1.060 14 K CA -0.043 56.247 56.287 0.005 0.000 1.186 14 K CB -0.238 32.255 32.500 -0.012 0.000 1.214 14 K HN 0.003 nan 8.250 nan 0.000 0.428 15 V N -2.455 117.493 119.914 0.056 0.000 2.671 15 V HA 0.235 4.355 4.120 -0.000 0.000 0.292 15 V C -1.292 174.901 176.094 0.164 0.000 1.115 15 V CA -1.296 61.079 62.300 0.124 0.000 0.918 15 V CB 1.743 33.585 31.823 0.032 0.000 1.036 15 V HN 0.054 nan 8.190 nan 0.000 0.445 16 D N 8.054 128.611 120.400 0.261 0.000 2.359 16 D HA 0.319 4.959 4.640 -0.000 0.000 0.250 16 D C -0.733 175.652 176.300 0.140 0.000 1.264 16 D CA -2.005 52.072 54.000 0.128 0.000 0.911 16 D CB 1.833 42.651 40.800 0.030 0.000 1.056 16 D HN 0.491 nan 8.370 nan 0.000 0.499 17 P HA -0.151 nan 4.420 nan 0.000 0.229 17 P C -0.054 177.296 177.300 0.084 0.000 1.147 17 P CA 0.832 63.993 63.100 0.102 0.000 0.766 17 P CB 0.212 31.956 31.700 0.073 0.000 0.775 18 N N -2.076 116.656 118.700 0.053 0.000 2.113 18 N HA 0.039 4.779 4.740 -0.000 0.000 0.223 18 N C 0.543 176.038 175.510 -0.025 0.000 1.310 18 N CA -0.221 52.840 53.050 0.018 0.000 0.896 18 N CB 0.389 38.879 38.487 0.004 0.000 1.097 18 N HN 0.140 nan 8.380 nan 0.000 0.507 19 K N 1.381 121.744 120.400 -0.061 0.000 2.219 19 K HA 0.295 4.615 4.320 -0.000 0.000 0.258 19 K C -0.693 175.816 176.600 -0.153 0.000 1.008 19 K CA -0.151 56.006 56.287 -0.216 0.000 0.928 19 K CB 1.080 33.253 32.500 -0.545 0.000 0.983 19 K HN -0.227 nan 8.250 nan 0.000 0.484 20 V N 5.009 124.815 119.914 -0.179 0.000 2.276 20 V HA 0.168 4.288 4.120 -0.000 0.000 0.268 20 V C -1.107 174.965 176.094 -0.036 0.000 1.032 20 V CA -0.806 61.464 62.300 -0.050 0.000 0.810 20 V CB -0.243 31.550 31.823 -0.049 0.000 1.060 20 V HN 0.619 nan 8.190 nan 0.000 0.446 21 Y N 1.958 122.238 120.300 -0.032 0.000 2.578 21 Y HA 0.300 4.850 4.550 -0.000 0.000 0.339 21 Y C 1.583 177.476 175.900 -0.010 0.000 1.231 21 Y CA -0.175 57.916 58.100 -0.016 0.000 1.461 21 Y CB 0.266 38.720 38.460 -0.009 0.000 1.323 21 Y HN 0.646 nan 8.280 nan 0.000 0.590 22 T N -0.684 113.961 114.554 0.152 0.000 2.899 22 T HA 0.265 4.615 4.350 -0.000 0.000 0.295 22 T C 1.312 176.069 174.700 0.095 0.000 1.033 22 T CA -0.652 61.504 62.100 0.094 0.000 1.084 22 T CB 0.643 69.551 68.868 0.067 0.000 0.979 22 T HN 0.640 nan 8.240 nan 0.000 0.532 23 I N 0.788 121.398 120.570 0.067 0.000 2.113 23 I HA -0.247 3.923 4.170 -0.000 0.000 0.242 23 I C 2.382 178.531 176.117 0.053 0.000 1.064 23 I CA 1.748 63.080 61.300 0.054 0.000 1.320 23 I CB -0.395 37.630 38.000 0.043 0.000 1.028 23 I HN 0.745 nan 8.210 nan 0.000 0.406 24 D N 0.336 120.769 120.400 0.054 0.000 2.116 24 D HA -0.265 4.375 4.640 -0.000 0.000 0.193 24 D C 2.021 178.355 176.300 0.056 0.000 0.998 24 D CA 1.647 55.678 54.000 0.050 0.000 0.836 24 D CB -0.260 40.567 40.800 0.046 0.000 0.951 24 D HN 0.491 nan 8.370 nan 0.000 0.449 25 E N 0.416 120.662 120.200 0.078 0.000 2.150 25 E HA -0.098 4.252 4.350 -0.000 0.000 0.193 25 E C 1.977 178.628 176.600 0.086 0.000 0.985 25 E CA 0.767 57.230 56.400 0.105 0.000 0.814 25 E CB 0.104 29.903 29.700 0.165 0.000 0.752 25 E HN 0.159 nan 8.360 nan 0.000 0.466 26 A N 1.276 124.132 122.820 0.061 0.000 1.872 26 A HA -0.017 4.303 4.320 -0.000 0.000 0.214 26 A C 2.397 179.959 177.584 -0.037 0.000 1.187 26 A CA 1.509 53.521 52.037 -0.041 0.000 0.614 26 A CB -0.775 18.209 19.000 -0.026 0.000 0.826 26 A HN 0.392 nan 8.150 nan 0.000 0.442 27 A N 0.441 123.262 122.820 0.001 0.000 1.859 27 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 27 A C 2.142 179.728 177.584 0.004 0.000 1.198 27 A CA 1.732 53.773 52.037 0.006 0.000 0.629 27 A CB -0.645 18.372 19.000 0.028 0.000 0.830 27 A HN 0.549 nan 8.150 nan 0.000 0.446 28 R N -0.870 119.639 120.500 0.014 0.000 2.303 28 R HA -0.014 4.326 4.340 -0.000 0.000 0.225 28 R C 1.870 178.169 176.300 -0.001 0.000 1.114 28 R CA 1.068 57.175 56.100 0.013 0.000 1.007 28 R CB -0.468 29.845 30.300 0.022 0.000 0.861 28 R HN 0.664 nan 8.270 nan 0.000 0.471 29 L N -0.582 120.628 121.223 -0.022 0.000 2.370 29 L HA -0.030 4.310 4.340 -0.000 0.000 0.191 29 L C 1.962 178.796 176.870 -0.059 0.000 1.203 29 L CA 0.453 55.264 54.840 -0.049 0.000 0.825 29 L CB -0.391 41.604 42.059 -0.106 0.000 1.048 29 L HN -0.147 nan 8.230 nan 0.000 0.487 30 V N 1.158 121.023 119.914 -0.082 0.000 2.277 30 V HA -0.492 3.628 4.120 -0.000 0.000 0.261 30 V C 2.671 178.738 176.094 -0.045 0.000 1.091 30 V CA 2.474 64.734 62.300 -0.067 0.000 1.090 30 V CB -1.138 30.652 31.823 -0.054 0.000 0.704 30 V HN 0.539 nan 8.190 nan 0.000 0.455 31 K N 0.552 120.935 120.400 -0.029 0.000 2.097 31 K HA -0.264 4.056 4.320 -0.000 0.000 0.214 31 K C 1.769 178.354 176.600 -0.025 0.000 1.052 31 K CA 2.496 58.774 56.287 -0.015 0.000 0.932 31 K CB -0.462 32.039 32.500 0.000 0.000 0.716 31 K HN 0.921 nan 8.250 nan 0.000 0.455 32 E N 0.395 120.579 120.200 -0.028 0.000 2.321 32 E HA -0.011 4.339 4.350 -0.000 0.000 0.189 32 E C 1.124 177.702 176.600 -0.036 0.000 1.125 32 E CA 0.007 56.390 56.400 -0.029 0.000 1.005 32 E CB -0.099 29.588 29.700 -0.022 0.000 1.140 32 E HN 0.295 nan 8.360 nan 0.000 0.457 33 L N 0.055 121.253 121.223 -0.043 0.000 2.858 33 L HA 0.324 4.664 4.340 -0.000 0.000 0.251 33 L C 0.916 177.755 176.870 -0.052 0.000 1.149 33 L CA -0.295 54.520 54.840 -0.042 0.000 0.955 33 L CB 0.696 42.729 42.059 -0.042 0.000 1.289 33 L HN 0.120 nan 8.230 nan 0.000 0.542 34 A N 0.692 123.471 122.820 -0.069 0.000 3.015 34 A HA 0.315 4.635 4.320 -0.000 0.000 0.293 34 A C 1.216 178.730 177.584 -0.117 0.000 1.572 34 A CA -0.086 51.882 52.037 -0.114 0.000 1.274 34 A CB -0.697 18.229 19.000 -0.123 0.000 1.156 34 A HN 0.314 nan 8.150 nan 0.000 0.562 35 T N -1.634 112.864 114.554 -0.094 0.000 3.144 35 T HA 0.483 4.833 4.350 -0.000 0.000 0.249 35 T C 0.854 175.506 174.700 -0.081 0.000 1.089 35 T CA 0.432 62.491 62.100 -0.069 0.000 0.989 35 T CB -0.156 68.693 68.868 -0.031 0.000 0.992 35 T HN 0.714 nan 8.240 nan 0.000 0.540 36 A N 1.768 124.492 122.820 -0.161 0.000 2.292 36 A HA 0.478 4.798 4.320 -0.000 0.000 0.265 36 A C 0.502 178.017 177.584 -0.114 0.000 1.133 36 A CA -0.673 51.270 52.037 -0.157 0.000 0.807 36 A CB 0.327 19.117 19.000 -0.350 0.000 1.102 36 A HN 0.440 nan 8.150 nan 0.000 0.502 37 K N 0.428 120.887 120.400 0.098 0.000 2.765 37 K HA 0.437 4.757 4.320 -0.000 0.000 0.246 37 K C -1.244 175.617 176.600 0.435 0.000 1.254 37 K CA 0.147 56.553 56.287 0.197 0.000 1.219 37 K CB -0.532 32.078 32.500 0.183 0.000 1.747 37 K HN 0.544 nan 8.250 nan 0.000 0.372 38 F N -3.331 116.622 119.950 0.005 0.000 3.744 38 F HA 0.088 4.615 4.527 -0.000 0.000 0.313 38 F C -1.680 174.129 175.800 0.015 0.000 0.942 38 F CA -1.452 56.553 58.000 0.008 0.000 0.795 38 F CB 0.384 39.387 39.000 0.005 0.000 1.861 38 F HN -0.199 nan 8.300 nan 0.000 0.428 39 D N 2.177 122.633 120.400 0.093 0.000 2.522 39 D HA 0.176 4.816 4.640 -0.000 0.000 0.218 39 D C -0.312 175.919 176.300 -0.115 0.000 1.149 39 D CA 0.177 54.164 54.000 -0.021 0.000 0.981 39 D CB 0.091 40.956 40.800 0.109 0.000 1.041 39 D HN 0.502 nan 8.370 nan 0.000 0.518 40 E N 0.556 120.477 120.200 -0.464 0.000 2.537 40 E HA -0.054 4.296 4.350 -0.000 0.000 0.269 40 E C 0.029 176.582 176.600 -0.080 0.000 1.038 40 E CA 0.742 56.925 56.400 -0.362 0.000 0.977 40 E CB 0.678 30.166 29.700 -0.352 0.000 0.973 40 E HN 0.244 nan 8.360 nan 0.000 0.456 41 T N 1.663 116.212 114.554 -0.009 0.000 2.837 41 T HA 0.240 4.590 4.350 -0.000 0.000 0.285 41 T C -0.270 174.396 174.700 -0.057 0.000 0.984 41 T CA -0.696 61.393 62.100 -0.019 0.000 1.049 41 T CB 0.966 69.840 68.868 0.009 0.000 0.947 41 T HN 0.137 nan 8.240 nan 0.000 0.472 42 V N 5.136 124.986 119.914 -0.106 0.000 2.339 42 V HA 0.222 4.342 4.120 -0.000 0.000 0.261 42 V C 0.590 176.608 176.094 -0.127 0.000 1.058 42 V CA -0.692 61.544 62.300 -0.105 0.000 0.897 42 V CB -0.340 31.403 31.823 -0.134 0.000 1.052 42 V HN 0.872 nan 8.190 nan 0.000 0.480 43 E N 4.138 124.291 120.200 -0.079 0.000 2.283 43 E HA 0.721 5.071 4.350 -0.000 0.000 0.271 43 E C -1.203 175.290 176.600 -0.178 0.000 1.031 43 E CA -0.880 55.434 56.400 -0.144 0.000 0.868 43 E CB 2.217 31.904 29.700 -0.022 0.000 1.094 43 E HN 0.305 nan 8.360 nan 0.000 0.401 44 V N 2.597 122.268 119.914 -0.405 0.000 2.487 44 V HA 0.262 4.382 4.120 -0.000 0.000 0.298 44 V C -0.538 175.295 176.094 -0.434 0.000 1.028 44 V CA -0.767 61.360 62.300 -0.288 0.000 0.860 44 V CB 1.257 32.908 31.823 -0.286 0.000 0.991 44 V HN 0.663 nan 8.190 nan 0.000 0.427 45 H N 2.869 121.991 119.070 0.087 0.000 2.569 45 H HA 0.865 5.421 4.556 -0.000 0.000 0.357 45 H C -0.329 175.069 175.328 0.116 0.000 1.153 45 H CA -0.596 55.520 56.048 0.113 0.000 1.193 45 H CB 2.539 32.387 29.762 0.144 0.000 1.602 45 H HN 0.781 nan 8.280 nan 0.000 0.523 46 A N 2.456 125.345 122.820 0.116 0.000 2.491 46 A HA 0.319 4.639 4.320 -0.000 0.000 0.293 46 A C -0.923 176.638 177.584 -0.039 0.000 1.047 46 A CA -0.786 51.289 52.037 0.063 0.000 0.735 46 A CB 1.637 20.638 19.000 0.002 0.000 1.281 46 A HN 0.498 nan 8.150 nan 0.000 0.398 47 K N 2.052 122.454 120.400 0.003 0.000 2.312 47 K HA 0.608 4.928 4.320 -0.000 0.000 0.287 47 K C -1.139 175.390 176.600 -0.118 0.000 1.062 47 K CA -0.088 56.177 56.287 -0.037 0.000 0.934 47 K CB 0.045 32.558 32.500 0.022 0.000 1.027 47 K HN 0.466 nan 8.250 nan 0.000 0.478 48 L N 2.865 123.981 121.223 -0.177 0.000 2.331 48 L HA 0.468 4.808 4.340 -0.000 0.000 0.275 48 L C 1.009 177.796 176.870 -0.137 0.000 1.022 48 L CA -0.457 54.203 54.840 -0.300 0.000 0.812 48 L CB 1.843 43.613 42.059 -0.482 0.000 1.257 48 L HN 0.775 nan 8.230 nan 0.000 0.435 49 G N 3.350 112.094 108.800 -0.094 0.000 3.101 49 G HA2 0.498 4.458 3.960 -0.000 0.000 0.272 49 G HA3 0.498 4.458 3.960 -0.000 0.000 0.272 49 G C -0.105 174.856 174.900 0.101 0.000 0.801 49 G CA 0.046 45.163 45.100 0.028 0.000 1.978 49 G HN 0.610 nan 8.290 nan 0.000 0.591 50 I N -2.603 118.011 120.570 0.073 0.000 3.467 50 I HA 0.744 4.914 4.170 -0.000 0.000 0.314 50 I C -1.865 174.287 176.117 0.058 0.000 1.177 50 I CA -1.514 59.844 61.300 0.097 0.000 0.943 50 I CB 2.483 40.567 38.000 0.139 0.000 1.338 50 I HN 0.003 nan 8.210 nan 0.000 0.482 51 D N 2.265 122.699 120.400 0.057 0.000 2.303 51 D HA 0.463 5.103 4.640 -0.000 0.000 0.236 51 D C -1.862 174.464 176.300 0.043 0.000 1.068 51 D CA -2.393 51.632 54.000 0.042 0.000 0.830 51 D CB 2.097 42.919 40.800 0.036 0.000 1.109 51 D HN 0.329 nan 8.370 nan 0.000 0.496 52 P HA -0.124 nan 4.420 nan 0.000 0.220 52 P C 1.018 178.339 177.300 0.035 0.000 1.152 52 P CA 0.647 63.769 63.100 0.037 0.000 0.812 52 P CB 0.217 31.936 31.700 0.032 0.000 0.792 53 R N -0.507 120.011 120.500 0.030 0.000 2.240 53 R HA 0.093 4.433 4.340 -0.000 0.000 0.203 53 R C 1.041 177.358 176.300 0.027 0.000 1.011 53 R CA 0.282 56.398 56.100 0.027 0.000 1.007 53 R CB -0.684 29.630 30.300 0.023 0.000 0.911 53 R HN 0.057 nan 8.270 nan 0.000 0.468 54 R N 2.323 122.841 120.500 0.030 0.000 2.248 54 R HA 0.038 4.378 4.340 -0.000 0.000 0.337 54 R C 0.879 177.198 176.300 0.032 0.000 1.085 54 R CA 0.169 56.286 56.100 0.029 0.000 0.934 54 R CB 1.186 31.504 30.300 0.029 0.000 1.034 54 R HN 0.199 nan 8.270 nan 0.000 0.465 55 S N 3.231 118.949 115.700 0.029 0.000 2.380 55 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 55 S C 1.357 175.977 174.600 0.033 0.000 1.050 55 S CA 2.188 60.407 58.200 0.030 0.000 1.100 55 S CB -0.039 63.175 63.200 0.024 0.000 0.984 55 S HN 0.751 nan 8.310 nan 0.000 0.434 56 D N 0.067 120.484 120.400 0.028 0.000 2.311 56 D HA -0.191 4.449 4.640 -0.000 0.000 0.212 56 D C 1.607 177.926 176.300 0.032 0.000 0.972 56 D CA 0.960 54.976 54.000 0.026 0.000 0.887 56 D CB -0.501 40.309 40.800 0.018 0.000 0.915 56 D HN 0.606 nan 8.370 nan 0.000 0.497 57 Q N -0.068 119.756 119.800 0.041 0.000 2.189 57 Q HA 0.121 4.461 4.340 -0.000 0.000 0.221 57 Q C -0.642 175.403 176.000 0.075 0.000 0.848 57 Q CA -0.417 55.418 55.803 0.053 0.000 1.007 57 Q CB 0.169 28.938 28.738 0.051 0.000 1.116 57 Q HN 0.028 nan 8.270 nan 0.000 0.481 58 N N -0.681 118.063 118.700 0.073 0.000 2.498 58 N HA 0.275 5.015 4.740 -0.000 0.000 0.287 58 N C -1.349 174.230 175.510 0.115 0.000 1.097 58 N CA -0.214 52.888 53.050 0.087 0.000 0.973 58 N CB 1.724 40.254 38.487 0.072 0.000 1.153 58 N HN -0.100 nan 8.380 nan 0.000 0.472 59 V N 2.402 122.399 119.914 0.138 0.000 2.472 59 V HA 0.617 4.737 4.120 -0.000 0.000 0.290 59 V C 0.274 176.499 176.094 0.219 0.000 1.037 59 V CA -0.561 61.852 62.300 0.187 0.000 0.908 59 V CB 1.180 33.115 31.823 0.186 0.000 0.985 59 V HN 0.611 nan 8.190 nan 0.000 0.454 60 R N 1.812 122.489 120.500 0.294 0.000 2.690 60 R HA 0.705 5.045 4.340 -0.000 0.000 0.269 60 R C -0.536 175.908 176.300 0.240 0.000 1.037 60 R CA 0.172 56.434 56.100 0.270 0.000 0.877 60 R CB 2.413 32.795 30.300 0.135 0.000 1.255 60 R HN 1.108 nan 8.270 nan 0.000 0.467 61 G N 0.398 109.088 108.800 -0.185 0.000 2.359 61 G HA2 0.194 4.154 3.960 -0.000 0.000 0.293 61 G HA3 0.194 4.154 3.960 -0.000 0.000 0.293 61 G C -1.155 173.101 174.900 -1.074 0.000 1.300 61 G CA -0.129 44.747 45.100 -0.374 0.000 0.888 61 G HN 0.759 nan 8.290 nan 0.000 0.541 62 T N -3.143 111.037 114.554 -0.624 0.000 2.858 62 T HA 0.924 5.274 4.350 -0.000 0.000 0.285 62 T C -0.886 173.670 174.700 -0.241 0.000 1.052 62 T CA -0.372 61.412 62.100 -0.527 0.000 1.009 62 T CB 1.836 70.565 68.868 -0.232 0.000 1.241 62 T HN 2.254 nan 8.240 nan 0.000 0.542 63 V N -0.098 119.768 119.914 -0.080 0.000 2.966 63 V HA 0.571 4.691 4.120 -0.000 0.000 0.288 63 V C -1.420 174.709 176.094 0.058 0.000 1.380 63 V CA -0.536 61.801 62.300 0.062 0.000 0.966 63 V CB 2.257 34.200 31.823 0.201 0.000 1.115 63 V HN 1.138 nan 8.190 nan 0.000 0.436 64 S N 7.008 122.736 115.700 0.047 0.000 2.423 64 S HA 0.604 5.074 4.470 -0.000 0.000 0.317 64 S C -0.194 174.429 174.600 0.037 0.000 1.065 64 S CA -0.449 57.773 58.200 0.036 0.000 1.111 64 S CB 0.453 63.666 63.200 0.022 0.000 0.968 64 S HN 0.634 nan 8.310 nan 0.000 0.474 65 L N 5.080 126.329 121.223 0.044 0.000 2.485 65 L HA 0.120 4.460 4.340 -0.000 0.000 0.275 65 L C -1.341 175.514 176.870 -0.024 0.000 1.207 65 L CA -1.407 53.449 54.840 0.026 0.000 0.855 65 L CB -0.075 42.009 42.059 0.041 0.000 1.114 65 L HN 0.387 nan 8.230 nan 0.000 0.485 66 P HA -0.175 nan 4.420 nan 0.000 0.216 66 P C 0.893 178.058 177.300 -0.226 0.000 1.153 66 P CA 1.496 64.444 63.100 -0.253 0.000 0.858 66 P CB 0.094 31.503 31.700 -0.485 0.000 0.789 67 H N -1.751 117.385 119.070 0.109 0.000 2.549 67 H HA 0.354 4.910 4.556 -0.000 0.000 0.279 67 H C 1.340 176.787 175.328 0.199 0.000 1.018 67 H CA 0.525 56.672 56.048 0.165 0.000 1.175 67 H CB -0.504 29.409 29.762 0.252 0.000 1.485 67 H HN 0.085 nan 8.280 nan 0.000 0.543 68 G N 1.062 109.971 108.800 0.182 0.000 2.960 68 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.267 68 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.267 68 G C 0.826 175.813 174.900 0.146 0.000 1.492 68 G CA -0.059 45.126 45.100 0.141 0.000 0.953 68 G HN 0.399 nan 8.290 nan 0.000 0.555 69 L N 1.517 122.789 121.223 0.083 0.000 2.552 69 L HA 0.212 4.552 4.340 -0.000 0.000 0.227 69 L C 2.248 179.219 176.870 0.168 0.000 1.146 69 L CA 0.878 55.736 54.840 0.030 0.000 0.858 69 L CB -0.720 41.342 42.059 0.003 0.000 0.969 69 L HN 1.791 nan 8.230 nan 0.000 0.451 70 G N 1.981 110.944 108.800 0.270 0.000 2.334 70 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.279 70 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.279 70 G C -0.010 175.016 174.900 0.209 0.000 0.918 70 G CA 0.917 46.198 45.100 0.302 0.000 1.314 70 G HN 0.457 nan 8.290 nan 0.000 0.463 71 K N -0.898 119.576 120.400 0.123 0.000 2.210 71 K HA 0.590 4.910 4.320 -0.000 0.000 0.256 71 K C -0.860 175.775 176.600 0.059 0.000 0.854 71 K CA -0.905 55.435 56.287 0.089 0.000 0.706 71 K CB 0.927 33.471 32.500 0.073 0.000 1.474 71 K HN 0.184 nan 8.250 nan 0.000 0.371 72 Q N 0.819 120.645 119.800 0.044 0.000 2.348 72 Q HA 0.612 4.952 4.340 -0.000 0.000 0.271 72 Q C -2.021 173.994 176.000 0.026 0.000 1.067 72 Q CA -0.681 55.141 55.803 0.032 0.000 0.839 72 Q CB 2.254 31.009 28.738 0.028 0.000 1.354 72 Q HN 0.270 nan 8.270 nan 0.000 0.447 73 V N 4.246 124.173 119.914 0.021 0.000 2.653 73 V HA 0.502 4.622 4.120 -0.000 0.000 0.298 73 V C -1.765 174.339 176.094 0.018 0.000 1.097 73 V CA -0.632 61.681 62.300 0.022 0.000 0.908 73 V CB 1.610 33.443 31.823 0.017 0.000 1.024 73 V HN 0.864 nan 8.190 nan 0.000 0.435 74 R N 6.094 126.616 120.500 0.037 0.000 2.522 74 R HA 0.487 4.827 4.340 -0.000 0.000 0.290 74 R C -0.431 175.904 176.300 0.058 0.000 1.216 74 R CA -0.530 55.592 56.100 0.035 0.000 1.250 74 R CB 0.794 31.150 30.300 0.093 0.000 1.143 74 R HN 0.472 nan 8.270 nan 0.000 0.553 75 V N 3.205 123.126 119.914 0.010 0.000 2.928 75 V HA -0.082 4.038 4.120 -0.000 0.000 0.307 75 V C 0.391 176.504 176.094 0.032 0.000 1.105 75 V CA 0.249 62.554 62.300 0.008 0.000 1.223 75 V CB 0.450 32.265 31.823 -0.014 0.000 0.930 75 V HN 0.522 nan 8.190 nan 0.000 0.499 76 L N 3.958 125.180 121.223 -0.002 0.000 2.365 76 L HA 0.837 5.177 4.340 -0.000 0.000 0.273 76 L C -0.053 176.803 176.870 -0.022 0.000 1.000 76 L CA -0.071 54.765 54.840 -0.007 0.000 0.819 76 L CB 1.551 43.466 42.059 -0.239 0.000 1.284 76 L HN 0.785 nan 8.230 nan 0.000 0.418 77 A N 5.650 128.488 122.820 0.030 0.000 2.350 77 A HA 0.870 5.190 4.320 -0.000 0.000 0.324 77 A C -0.928 176.666 177.584 0.017 0.000 1.118 77 A CA -0.406 51.641 52.037 0.016 0.000 0.783 77 A CB 0.931 19.951 19.000 0.033 0.000 1.236 77 A HN 0.637 nan 8.150 nan 0.000 0.457 78 I N 1.850 122.420 120.570 0.001 0.000 2.649 78 I HA 0.468 4.638 4.170 -0.000 0.000 0.275 78 I C 0.265 176.389 176.117 0.012 0.000 1.180 78 I CA 0.002 61.305 61.300 0.005 0.000 1.049 78 I CB 1.166 39.157 38.000 -0.016 0.000 1.234 78 I HN 0.779 nan 8.210 nan 0.000 0.506 79 A N 5.191 128.027 122.820 0.028 0.000 3.120 79 A HA 0.857 5.177 4.320 -0.000 0.000 0.213 79 A C -0.795 176.817 177.584 0.047 0.000 1.202 79 A CA -0.597 51.465 52.037 0.042 0.000 0.876 79 A CB 1.812 20.841 19.000 0.048 0.000 1.456 79 A HN 0.476 nan 8.150 nan 0.000 0.530 80 K N -0.900 119.535 120.400 0.057 0.000 2.652 80 K HA 0.480 4.800 4.320 -0.000 0.000 0.249 80 K C 0.445 177.067 176.600 0.038 0.000 0.986 80 K CA 0.358 56.673 56.287 0.047 0.000 0.867 80 K CB 0.824 33.358 32.500 0.057 0.000 1.201 80 K HN 2.001 nan 8.250 nan 0.000 0.450 81 G N 3.950 112.767 108.800 0.027 0.000 2.629 81 G HA2 -0.483 3.477 3.960 -0.000 0.000 0.313 81 G HA3 -0.483 3.477 3.960 -0.000 0.000 0.313 81 G C 0.807 175.719 174.900 0.021 0.000 1.217 81 G CA 0.802 45.914 45.100 0.020 0.000 0.994 81 G HN 0.877 nan 8.290 nan 0.000 0.549 82 E N -0.007 120.202 120.200 0.016 0.000 2.279 82 E HA -0.277 4.073 4.350 -0.000 0.000 0.205 82 E C 1.936 178.551 176.600 0.025 0.000 1.028 82 E CA 1.768 58.177 56.400 0.015 0.000 0.830 82 E CB -0.193 29.510 29.700 0.006 0.000 0.736 82 E HN 0.443 nan 8.360 nan 0.000 0.478 83 K N 0.542 120.964 120.400 0.037 0.000 2.305 83 K HA 0.120 4.440 4.320 -0.000 0.000 0.199 83 K C 2.090 178.713 176.600 0.039 0.000 1.047 83 K CA 0.446 56.762 56.287 0.049 0.000 0.976 83 K CB -0.049 32.498 32.500 0.078 0.000 0.765 83 K HN 0.341 nan 8.250 nan 0.000 0.474 84 I N 0.872 121.463 120.570 0.034 0.000 2.361 84 I HA -0.277 3.893 4.170 -0.000 0.000 0.251 84 I C 1.781 177.914 176.117 0.027 0.000 1.133 84 I CA 1.261 62.580 61.300 0.031 0.000 1.413 84 I CB -0.069 37.948 38.000 0.029 0.000 1.073 84 I HN 0.082 nan 8.210 nan 0.000 0.424 85 K N 0.829 121.242 120.400 0.023 0.000 2.005 85 K HA -0.155 4.165 4.320 -0.000 0.000 0.206 85 K C 1.977 178.587 176.600 0.018 0.000 1.044 85 K CA 0.990 57.288 56.287 0.019 0.000 0.942 85 K CB -0.273 32.236 32.500 0.015 0.000 0.727 85 K HN 0.141 nan 8.250 nan 0.000 0.439 86 E N 0.439 120.651 120.200 0.020 0.000 2.284 86 E HA -0.252 4.098 4.350 -0.000 0.000 0.200 86 E C 1.530 178.141 176.600 0.018 0.000 1.008 86 E CA 1.124 57.536 56.400 0.020 0.000 0.829 86 E CB 0.019 29.735 29.700 0.027 0.000 0.744 86 E HN 0.365 nan 8.360 nan 0.000 0.491 87 A N 0.725 123.557 122.820 0.020 0.000 1.878 87 A HA -0.084 4.236 4.320 -0.000 0.000 0.213 87 A C 1.894 179.484 177.584 0.009 0.000 1.192 87 A CA 0.989 53.035 52.037 0.015 0.000 0.619 87 A CB -0.258 18.754 19.000 0.021 0.000 0.837 87 A HN 0.261 nan 8.150 nan 0.000 0.446 88 E N 0.188 120.396 120.200 0.013 0.000 2.051 88 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 88 E C 1.964 178.565 176.600 0.002 0.000 0.991 88 E CA 1.500 57.904 56.400 0.008 0.000 0.799 88 E CB -0.203 29.506 29.700 0.014 0.000 0.748 88 E HN 0.720 nan 8.360 nan 0.000 0.449 89 E N 0.683 120.886 120.200 0.006 0.000 2.077 89 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 89 E C 2.088 178.689 176.600 0.002 0.000 0.989 89 E CA 0.888 57.290 56.400 0.004 0.000 0.800 89 E CB -0.169 29.536 29.700 0.007 0.000 0.746 89 E HN 0.219 nan 8.360 nan 0.000 0.452 90 A N 0.414 123.236 122.820 0.003 0.000 2.076 90 A HA -0.029 4.291 4.320 -0.000 0.000 0.220 90 A C 1.931 179.511 177.584 -0.006 0.000 1.160 90 A CA 1.474 53.511 52.037 0.001 0.000 0.653 90 A CB -0.547 18.455 19.000 0.003 0.000 0.801 90 A HN 0.428 nan 8.150 nan 0.000 0.455 91 G N -2.921 105.872 108.800 -0.012 0.000 2.154 91 G HA2 0.196 4.156 3.960 -0.000 0.000 0.186 91 G HA3 0.196 4.156 3.960 -0.000 0.000 0.186 91 G C 0.326 175.201 174.900 -0.042 0.000 1.000 91 G CA 0.168 45.254 45.100 -0.024 0.000 0.664 91 G HN 1.595 nan 8.290 nan 0.000 0.513 92 A N 0.211 123.009 122.820 -0.035 0.000 2.520 92 A HA 0.495 4.815 4.320 -0.000 0.000 0.245 92 A C 1.154 178.672 177.584 -0.110 0.000 1.072 92 A CA 1.195 53.202 52.037 -0.050 0.000 0.761 92 A CB 0.153 19.144 19.000 -0.015 0.000 1.004 92 A HN 0.275 nan 8.150 nan 0.000 0.499 93 D N 0.002 120.273 120.400 -0.215 0.000 2.178 93 D HA -0.024 4.616 4.640 -0.000 0.000 0.202 93 D C -0.585 175.284 176.300 -0.720 0.000 0.974 93 D CA 2.024 55.713 54.000 -0.519 0.000 0.841 93 D CB -0.064 40.305 40.800 -0.719 0.000 0.953 93 D HN 0.598 nan 8.370 nan 0.000 0.478 94 Y N -0.397 119.965 120.300 0.103 0.000 2.445 94 Y HA 0.401 4.951 4.550 -0.000 0.000 0.332 94 Y C -0.376 175.573 175.900 0.082 0.000 1.037 94 Y CA -1.034 57.143 58.100 0.127 0.000 1.296 94 Y CB 0.886 39.504 38.460 0.263 0.000 1.099 94 Y HN -0.357 nan 8.280 nan 0.000 0.496 95 V N 1.920 121.933 119.914 0.165 0.000 2.973 95 V HA 1.002 5.122 4.120 -0.000 0.000 0.314 95 V C 0.541 176.692 176.094 0.096 0.000 1.066 95 V CA 0.051 62.411 62.300 0.100 0.000 1.021 95 V CB 1.499 33.356 31.823 0.057 0.000 1.076 95 V HN 0.918 nan 8.190 nan 0.000 0.462 96 G N 0.278 109.117 108.800 0.066 0.000 2.498 96 G HA2 0.610 4.570 3.960 -0.000 0.000 0.181 96 G HA3 0.610 4.570 3.960 -0.000 0.000 0.181 96 G C -0.409 174.515 174.900 0.039 0.000 1.169 96 G CA 0.329 45.460 45.100 0.052 0.000 0.992 96 G HN 1.207 nan 8.290 nan 0.000 0.490 97 G N -1.478 107.342 108.800 0.033 0.000 2.911 97 G HA2 0.538 4.498 3.960 -0.000 0.000 0.299 97 G HA3 0.538 4.498 3.960 -0.000 0.000 0.299 97 G C 0.037 174.952 174.900 0.024 0.000 1.283 97 G CA 0.303 45.420 45.100 0.028 0.000 0.805 97 G HN 0.517 nan 8.290 nan 0.000 0.548 98 E N 0.128 120.341 120.200 0.022 0.000 2.472 98 E HA -0.049 4.301 4.350 -0.000 0.000 0.200 98 E C 0.765 177.376 176.600 0.019 0.000 1.046 98 E CA 0.574 56.985 56.400 0.019 0.000 0.871 98 E CB 0.130 29.841 29.700 0.019 0.000 0.806 98 E HN 0.544 nan 8.360 nan 0.000 0.533 99 E N 0.463 120.673 120.200 0.018 0.000 2.301 99 E HA -0.007 4.343 4.350 -0.000 0.000 0.195 99 E C 0.636 177.244 176.600 0.014 0.000 1.171 99 E CA 0.005 56.413 56.400 0.013 0.000 1.142 99 E CB 0.280 29.985 29.700 0.010 0.000 1.218 99 E HN 0.264 nan 8.360 nan 0.000 0.448 100 I N -1.048 119.537 120.570 0.024 0.000 4.774 100 I HA -0.003 4.167 4.170 -0.000 0.000 0.330 100 I C 1.468 177.618 176.117 0.056 0.000 1.287 100 I CA 0.031 61.353 61.300 0.036 0.000 1.311 100 I CB -0.194 37.839 38.000 0.055 0.000 1.315 100 I HN 0.091 nan 8.210 nan 0.000 0.459 101 I N 1.848 122.444 120.570 0.043 0.000 2.597 101 I HA -0.289 3.881 4.170 -0.000 0.000 0.262 101 I C 2.541 178.695 176.117 0.063 0.000 1.194 101 I CA 1.455 62.783 61.300 0.047 0.000 1.437 101 I CB -0.710 37.308 38.000 0.030 0.000 1.096 101 I HN 0.255 nan 8.210 nan 0.000 0.451 102 Q N 1.043 120.875 119.800 0.052 0.000 1.946 102 Q HA -0.156 4.184 4.340 -0.000 0.000 0.199 102 Q C 2.229 178.273 176.000 0.074 0.000 0.979 102 Q CA 1.757 57.589 55.803 0.048 0.000 0.834 102 Q CB -0.302 28.449 28.738 0.021 0.000 0.899 102 Q HN 0.314 nan 8.270 nan 0.000 0.431 103 K N -0.234 120.204 120.400 0.065 0.000 2.071 103 K HA -0.222 4.098 4.320 -0.000 0.000 0.217 103 K C 2.027 178.772 176.600 0.242 0.000 1.054 103 K CA 2.108 58.446 56.287 0.085 0.000 0.937 103 K CB -0.479 32.001 32.500 -0.034 0.000 0.719 103 K HN 0.306 nan 8.250 nan 0.000 0.454 104 I N 0.535 121.313 120.570 0.346 0.000 2.394 104 I HA -0.221 3.949 4.170 -0.000 0.000 0.251 104 I C 2.083 178.322 176.117 0.204 0.000 1.136 104 I CA 0.375 61.895 61.300 0.366 0.000 1.425 104 I CB -0.141 38.071 38.000 0.354 0.000 1.079 104 I HN 0.160 nan 8.210 nan 0.000 0.425 105 L N 0.482 121.790 121.223 0.143 0.000 2.549 105 L HA -0.137 4.203 4.340 -0.000 0.000 0.229 105 L C 1.463 178.381 176.870 0.079 0.000 1.158 105 L CA 1.769 56.664 54.840 0.092 0.000 0.842 105 L CB -0.674 41.424 42.059 0.066 0.000 0.952 105 L HN 0.196 nan 8.230 nan 0.000 0.452 106 D N -1.596 118.861 120.400 0.096 0.000 2.431 106 D HA 0.253 4.893 4.640 -0.000 0.000 0.227 106 D C 1.623 177.971 176.300 0.080 0.000 1.030 106 D CA 1.103 55.147 54.000 0.073 0.000 0.897 106 D CB 0.969 41.806 40.800 0.061 0.000 1.058 106 D HN 0.345 nan 8.370 nan 0.000 0.500 107 G N -0.035 108.838 108.800 0.121 0.000 4.111 107 G HA2 -0.127 3.833 3.960 -0.000 0.000 0.216 107 G HA3 -0.127 3.833 3.960 -0.000 0.000 0.216 107 G C -0.667 174.319 174.900 0.143 0.000 0.822 107 G CA -0.620 44.541 45.100 0.101 0.000 0.845 107 G HN 0.080 nan 8.290 nan 0.000 0.533 108 W N 2.934 124.238 121.300 0.005 0.000 2.489 108 W HA 0.597 5.257 4.660 -0.000 0.000 0.327 108 W C 0.629 177.139 176.519 -0.015 0.000 1.436 108 W CA 0.117 57.460 57.345 -0.004 0.000 1.315 108 W CB 0.498 29.974 29.460 0.026 0.000 1.373 108 W HN 0.015 nan 8.180 nan 0.000 0.557 109 M N 4.486 123.723 119.600 -0.604 0.000 2.327 109 M HA 0.024 4.504 4.480 -0.000 0.000 0.365 109 M C -0.017 175.426 176.300 -1.428 0.000 0.992 109 M CA 0.040 54.659 55.300 -1.136 0.000 0.985 109 M CB -0.166 32.048 32.600 -0.643 0.000 1.673 109 M HN 0.248 nan 8.290 nan 0.000 0.586 110 D N 2.768 122.487 120.400 -1.135 0.000 2.745 110 D HA 0.205 4.845 4.640 -0.000 0.000 0.229 110 D C -0.613 175.388 176.300 -0.498 0.000 1.088 110 D CA 0.497 54.128 54.000 -0.616 0.000 1.054 110 D CB -0.596 40.121 40.800 -0.137 0.000 1.132 110 D HN 0.196 nan 8.370 nan 0.000 0.464 111 F N -2.104 117.615 119.950 -0.385 0.000 2.619 111 F HA 0.381 4.908 4.527 -0.000 0.000 0.308 111 F C 0.186 175.908 175.800 -0.129 0.000 1.097 111 F CA -1.325 56.543 58.000 -0.219 0.000 0.953 111 F CB 0.944 39.739 39.000 -0.341 0.000 1.287 111 F HN -0.372 nan 8.300 nan 0.000 0.446 112 D N 1.378 121.908 120.400 0.217 0.000 2.278 112 D HA 0.353 4.993 4.640 -0.000 0.000 0.228 112 D C 0.534 176.929 176.300 0.158 0.000 1.020 112 D CA 1.714 55.791 54.000 0.128 0.000 0.922 112 D CB -0.052 40.790 40.800 0.070 0.000 1.051 112 D HN 0.777 nan 8.370 nan 0.000 0.452 113 A N -0.086 122.796 122.820 0.103 0.000 2.282 113 A HA 0.625 4.945 4.320 -0.000 0.000 0.319 113 A C -0.910 176.661 177.584 -0.022 0.000 1.121 113 A CA -0.393 51.669 52.037 0.042 0.000 0.836 113 A CB 1.388 20.396 19.000 0.012 0.000 1.146 113 A HN 0.035 nan 8.150 nan 0.000 0.494 114 V N 2.415 122.287 119.914 -0.069 0.000 2.498 114 V HA 0.426 4.546 4.120 -0.000 0.000 0.283 114 V C -0.324 175.708 176.094 -0.103 0.000 1.015 114 V CA -0.447 61.758 62.300 -0.158 0.000 0.867 114 V CB 0.912 32.577 31.823 -0.264 0.000 1.025 114 V HN 0.968 nan 8.190 nan 0.000 0.441 115 V N 1.583 121.446 119.914 -0.085 0.000 2.881 115 V HA 1.098 5.218 4.120 -0.000 0.000 0.316 115 V C 0.074 176.128 176.094 -0.068 0.000 1.070 115 V CA -0.661 61.597 62.300 -0.069 0.000 0.976 115 V CB 1.778 33.569 31.823 -0.052 0.000 1.038 115 V HN 1.173 nan 8.190 nan 0.000 0.446 116 A N 1.433 124.210 122.820 -0.072 0.000 2.604 116 A HA 0.839 5.159 4.320 -0.000 0.000 0.295 116 A C -0.286 177.239 177.584 -0.098 0.000 1.067 116 A CA -0.128 51.870 52.037 -0.065 0.000 0.683 116 A CB 1.470 20.433 19.000 -0.061 0.000 1.281 116 A HN 1.565 nan 8.150 nan 0.000 0.407 117 T N -0.348 114.158 114.554 -0.080 0.000 2.882 117 T HA 0.547 4.897 4.350 -0.000 0.000 0.287 117 T C -2.204 172.392 174.700 -0.174 0.000 0.992 117 T CA -1.703 60.303 62.100 -0.157 0.000 1.076 117 T CB 1.205 70.099 68.868 0.043 0.000 0.961 117 T HN 0.218 nan 8.240 nan 0.000 0.490 118 P HA -0.089 nan 4.420 nan 0.000 0.224 118 P C 0.628 177.979 177.300 0.085 0.000 1.142 118 P CA 0.998 63.966 63.100 -0.219 0.000 0.778 118 P CB -0.170 31.265 31.700 -0.441 0.000 0.764 119 D N -1.764 118.792 120.400 0.259 0.000 2.340 119 D HA -0.031 4.609 4.640 -0.000 0.000 0.220 119 D C 0.819 177.188 176.300 0.114 0.000 1.039 119 D CA 0.152 54.294 54.000 0.238 0.000 0.866 119 D CB -0.400 40.575 40.800 0.291 0.000 0.913 119 D HN 0.167 nan 8.370 nan 0.000 0.523 120 V N -3.898 116.058 119.914 0.070 0.000 3.293 120 V HA 0.323 4.442 4.120 -0.000 0.000 0.381 120 V C 1.057 177.159 176.094 0.013 0.000 1.465 120 V CA -0.502 61.821 62.300 0.038 0.000 1.331 120 V CB -0.044 31.799 31.823 0.034 0.000 1.160 120 V HN 0.086 nan 8.190 nan 0.000 0.565 121 M N 0.889 120.494 119.600 0.008 0.000 2.388 121 M HA 0.162 4.642 4.480 -0.000 0.000 0.265 121 M C 2.102 178.401 176.300 -0.001 0.000 1.088 121 M CA 1.615 56.909 55.300 -0.011 0.000 1.134 121 M CB -0.123 32.461 32.600 -0.027 0.000 1.384 121 M HN 0.667 nan 8.290 nan 0.000 0.447 122 G N 0.571 109.377 108.800 0.010 0.000 2.628 122 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.217 122 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.217 122 G C 1.460 176.365 174.900 0.008 0.000 1.240 122 G CA 1.411 46.518 45.100 0.011 0.000 0.792 122 G HN 0.544 nan 8.290 nan 0.000 0.593 123 A N -0.464 122.362 122.820 0.009 0.000 1.930 123 A HA 0.158 4.478 4.320 -0.000 0.000 0.217 123 A C 2.584 180.171 177.584 0.005 0.000 1.175 123 A CA 1.826 53.868 52.037 0.009 0.000 0.627 123 A CB -0.481 18.526 19.000 0.012 0.000 0.815 123 A HN 0.334 nan 8.150 nan 0.000 0.443 124 V N -0.198 119.715 119.914 -0.002 0.000 2.515 124 V HA -0.141 3.979 4.120 -0.000 0.000 0.250 124 V C 2.666 178.753 176.094 -0.011 0.000 1.058 124 V CA 1.798 64.091 62.300 -0.011 0.000 1.064 124 V CB -1.171 30.639 31.823 -0.023 0.000 0.675 124 V HN 0.604 nan 8.190 nan 0.000 0.461 125 G N -1.077 107.718 108.800 -0.008 0.000 2.430 125 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 125 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 125 G C 1.725 176.625 174.900 -0.000 0.000 1.146 125 G CA 1.062 46.158 45.100 -0.007 0.000 0.793 125 G HN 0.523 nan 8.290 nan 0.000 0.537 126 S N 0.121 115.823 115.700 0.004 0.000 2.541 126 S HA 0.102 4.572 4.470 -0.000 0.000 0.219 126 S C 1.670 176.276 174.600 0.010 0.000 1.025 126 S CA 0.082 58.286 58.200 0.007 0.000 0.917 126 S CB 0.011 63.216 63.200 0.008 0.000 0.859 126 S HN 0.209 nan 8.310 nan 0.000 0.584 127 K N 1.219 121.626 120.400 0.012 0.000 2.699 127 K HA 0.107 4.427 4.320 -0.000 0.000 0.205 127 K C -0.225 176.387 176.600 0.020 0.000 1.008 127 K CA 0.321 56.617 56.287 0.016 0.000 1.100 127 K CB -0.062 32.449 32.500 0.017 0.000 0.878 127 K HN 0.101 nan 8.250 nan 0.000 0.496 128 L N -2.241 118.991 121.223 0.016 0.000 3.443 128 L HA 0.210 4.550 4.340 -0.000 0.000 0.358 128 L C 0.546 177.425 176.870 0.015 0.000 1.338 128 L CA 0.082 54.933 54.840 0.019 0.000 0.905 128 L CB 0.622 42.686 42.059 0.008 0.000 1.317 128 L HN -0.022 nan 8.230 nan 0.000 0.602 129 G N -0.443 108.365 108.800 0.014 0.000 2.986 129 G HA2 0.016 3.976 3.960 -0.000 0.000 0.213 129 G HA3 0.016 3.976 3.960 -0.000 0.000 0.213 129 G C 1.086 175.996 174.900 0.016 0.000 1.156 129 G CA -0.079 45.028 45.100 0.012 0.000 0.763 129 G HN 0.159 nan 8.290 nan 0.000 0.547 130 R N 0.082 120.594 120.500 0.021 0.000 2.546 130 R HA 0.509 4.849 4.340 -0.000 0.000 0.320 130 R C 1.061 177.377 176.300 0.027 0.000 1.021 130 R CA 0.062 56.175 56.100 0.020 0.000 1.088 130 R CB -0.326 29.985 30.300 0.018 0.000 1.278 130 R HN 0.362 nan 8.270 nan 0.000 0.557 131 I N -1.449 119.143 120.570 0.037 0.000 4.916 131 I HA 0.080 4.250 4.170 -0.000 0.000 0.335 131 I C 0.532 176.692 176.117 0.072 0.000 1.274 131 I CA 0.211 61.545 61.300 0.056 0.000 1.365 131 I CB 0.760 38.808 38.000 0.081 0.000 1.395 131 I HN -0.009 nan 8.210 nan 0.000 0.485 132 L N -0.009 121.246 121.223 0.053 0.000 2.966 132 L HA 0.416 4.756 4.340 -0.000 0.000 0.262 132 L C 1.859 178.746 176.870 0.028 0.000 1.165 132 L CA 0.230 55.101 54.840 0.051 0.000 0.978 132 L CB 0.613 42.688 42.059 0.028 0.000 1.337 132 L HN 0.143 nan 8.230 nan 0.000 0.563 133 G N 1.367 110.180 108.800 0.023 0.000 2.471 133 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.211 133 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.211 133 G C -0.926 173.984 174.900 0.016 0.000 1.194 133 G CA 0.485 45.595 45.100 0.016 0.000 0.816 133 G HN 0.189 nan 8.290 nan 0.000 0.545 134 P HA 0.102 nan 4.420 nan 0.000 0.239 134 P C 0.873 178.179 177.300 0.009 0.000 1.184 134 P CA 0.729 63.835 63.100 0.011 0.000 0.760 134 P CB 0.298 32.003 31.700 0.007 0.000 0.884 135 R N -2.360 118.149 120.500 0.015 0.000 2.549 135 R HA 0.371 4.711 4.340 -0.000 0.000 0.344 135 R C 1.505 177.818 176.300 0.022 0.000 0.979 135 R CA 0.464 56.573 56.100 0.015 0.000 1.140 135 R CB -0.695 29.616 30.300 0.018 0.000 1.377 135 R HN 0.036 nan 8.270 nan 0.000 0.541 136 G N 1.047 109.859 108.800 0.020 0.000 2.284 136 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.268 136 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.268 136 G C 1.006 175.914 174.900 0.014 0.000 0.980 136 G CA 0.890 45.999 45.100 0.016 0.000 0.631 136 G HN 0.354 nan 8.290 nan 0.000 0.548 137 L N 0.328 121.570 121.223 0.031 0.000 2.351 137 L HA 0.038 4.378 4.340 -0.000 0.000 0.220 137 L C 1.732 178.600 176.870 -0.003 0.000 1.127 137 L CA 0.280 55.141 54.840 0.035 0.000 0.786 137 L CB -0.346 41.778 42.059 0.109 0.000 0.914 137 L HN 0.396 nan 8.230 nan 0.000 0.443 138 L N 2.890 124.111 121.223 -0.002 0.000 2.562 138 L HA 0.165 4.505 4.340 -0.000 0.000 0.271 138 L C -1.991 174.861 176.870 -0.030 0.000 1.167 138 L CA -1.207 53.622 54.840 -0.018 0.000 0.917 138 L CB 0.152 42.207 42.059 -0.008 0.000 1.187 138 L HN -0.145 nan 8.230 nan 0.000 0.482 139 P HA -0.037 nan 4.420 nan 0.000 0.255 139 P C -0.744 176.527 177.300 -0.047 0.000 1.161 139 P CA 0.636 63.703 63.100 -0.054 0.000 0.768 139 P CB 0.216 31.876 31.700 -0.068 0.000 0.746 140 N N 4.694 123.368 118.700 -0.044 0.000 2.284 140 N HA 0.269 5.009 4.740 -0.000 0.000 0.300 140 N C -2.046 173.438 175.510 -0.043 0.000 1.047 140 N CA -2.408 50.620 53.050 -0.037 0.000 0.821 140 N CB 1.952 40.425 38.487 -0.024 0.000 1.337 140 N HN -0.014 nan 8.380 nan 0.000 0.482 141 P HA -0.069 nan 4.420 nan 0.000 0.216 141 P C 0.250 177.532 177.300 -0.029 0.000 1.150 141 P CA 1.553 64.628 63.100 -0.042 0.000 0.837 141 P CB 0.346 32.026 31.700 -0.034 0.000 0.786 142 K N -1.097 119.292 120.400 -0.017 0.000 2.546 142 K HA 0.275 4.595 4.320 -0.000 0.000 0.198 142 K C 1.101 177.685 176.600 -0.028 0.000 1.028 142 K CA 0.257 56.540 56.287 -0.006 0.000 1.150 142 K CB 0.055 32.564 32.500 0.015 0.000 0.876 142 K HN 0.073 nan 8.250 nan 0.000 0.508 143 A N 0.024 122.819 122.820 -0.042 0.000 2.508 143 A HA 0.310 4.630 4.320 -0.000 0.000 0.250 143 A C 1.075 178.619 177.584 -0.066 0.000 1.208 143 A CA 0.265 52.265 52.037 -0.061 0.000 0.960 143 A CB 0.306 19.277 19.000 -0.048 0.000 1.099 143 A HN 0.274 nan 8.150 nan 0.000 0.542 144 G N -0.130 108.637 108.800 -0.056 0.000 2.305 144 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.287 144 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.287 144 G C 0.546 175.413 174.900 -0.056 0.000 1.036 144 G CA 1.060 46.127 45.100 -0.053 0.000 0.887 144 G HN 0.659 nan 8.290 nan 0.000 0.505 145 T N -1.554 112.963 114.554 -0.062 0.000 3.003 145 T HA 0.379 4.729 4.350 -0.000 0.000 0.261 145 T C 0.540 175.190 174.700 -0.084 0.000 1.003 145 T CA 0.538 62.599 62.100 -0.065 0.000 0.917 145 T CB 1.263 70.096 68.868 -0.058 0.000 1.084 145 T HN 0.394 nan 8.240 nan 0.000 0.522 146 V N 2.008 121.863 119.914 -0.099 0.000 2.349 146 V HA 0.826 4.946 4.120 -0.000 0.000 0.284 146 V C 0.281 176.254 176.094 -0.201 0.000 1.014 146 V CA -0.444 61.768 62.300 -0.147 0.000 0.826 146 V CB 0.954 32.699 31.823 -0.131 0.000 1.009 146 V HN 0.499 nan 8.190 nan 0.000 0.431 147 G N 2.389 111.021 108.800 -0.280 0.000 2.451 147 G HA2 0.487 4.447 3.960 -0.000 0.000 0.292 147 G HA3 0.487 4.447 3.960 -0.000 0.000 0.292 147 G C -0.740 173.922 174.900 -0.396 0.000 1.427 147 G CA -0.423 44.469 45.100 -0.346 0.000 0.792 147 G HN 0.229 nan 8.290 nan 0.000 0.498 148 F N 0.022 119.970 119.950 -0.004 0.000 2.582 148 F HA 0.159 4.686 4.527 -0.000 0.000 0.290 148 F C 2.121 177.920 175.800 -0.003 0.000 1.115 148 F CA 0.460 58.458 58.000 -0.003 0.000 1.445 148 F CB 0.173 39.172 39.000 -0.002 0.000 1.126 148 F HN 0.553 nan 8.300 nan 0.000 0.574 149 N N 1.130 119.916 118.700 0.144 0.000 2.652 149 N HA -0.014 4.726 4.740 -0.000 0.000 0.259 149 N C 1.420 176.957 175.510 0.045 0.000 1.240 149 N CA -0.018 53.082 53.050 0.085 0.000 0.951 149 N CB -0.289 38.234 38.487 0.061 0.000 1.281 149 N HN 0.132 nan 8.380 nan 0.000 0.507 150 I N 1.112 121.708 120.570 0.044 0.000 2.479 150 I HA -0.183 3.987 4.170 -0.000 0.000 0.258 150 I C 2.059 178.184 176.117 0.015 0.000 1.165 150 I CA 0.910 62.220 61.300 0.016 0.000 1.422 150 I CB -0.536 37.476 38.000 0.019 0.000 1.087 150 I HN 0.475 nan 8.210 nan 0.000 0.441 151 G N -0.660 108.155 108.800 0.024 0.000 2.404 151 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.215 151 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.215 151 G C 1.575 176.482 174.900 0.012 0.000 1.174 151 G CA 0.645 45.755 45.100 0.017 0.000 0.780 151 G HN 0.490 nan 8.290 nan 0.000 0.537 152 E N 0.272 120.481 120.200 0.015 0.000 2.072 152 E HA -0.091 4.259 4.350 -0.000 0.000 0.191 152 E C 2.550 179.153 176.600 0.005 0.000 0.985 152 E CA 0.668 57.075 56.400 0.011 0.000 0.801 152 E CB -0.151 29.558 29.700 0.014 0.000 0.750 152 E HN 0.507 nan 8.360 nan 0.000 0.452 153 I N 0.993 121.563 120.570 0.001 0.000 2.113 153 I HA -0.306 3.864 4.170 -0.000 0.000 0.238 153 I C 2.621 178.732 176.117 -0.009 0.000 1.070 153 I CA 1.028 62.322 61.300 -0.009 0.000 1.332 153 I CB -0.365 37.624 38.000 -0.019 0.000 1.044 153 I HN 0.133 nan 8.210 nan 0.000 0.402 154 I N 0.382 120.947 120.570 -0.008 0.000 2.236 154 I HA -0.340 3.830 4.170 -0.000 0.000 0.249 154 I C 2.779 178.893 176.117 -0.005 0.000 1.102 154 I CA 1.542 62.837 61.300 -0.008 0.000 1.365 154 I CB -0.455 37.541 38.000 -0.007 0.000 1.051 154 I HN 0.233 nan 8.210 nan 0.000 0.420 155 R N 0.281 120.780 120.500 -0.001 0.000 2.073 155 R HA -0.160 4.180 4.340 -0.000 0.000 0.229 155 R C 2.226 178.528 176.300 0.003 0.000 1.120 155 R CA 1.165 57.266 56.100 0.002 0.000 0.967 155 R CB -0.265 30.037 30.300 0.005 0.000 0.862 155 R HN 0.400 nan 8.270 nan 0.000 0.436 156 E N 0.938 121.140 120.200 0.002 0.000 2.204 156 E HA -0.184 4.166 4.350 -0.000 0.000 0.195 156 E C 1.674 178.274 176.600 0.000 0.000 0.990 156 E CA 0.906 57.307 56.400 0.002 0.000 0.821 156 E CB 0.063 29.762 29.700 -0.001 0.000 0.750 156 E HN 0.311 nan 8.360 nan 0.000 0.477 157 I N 0.807 121.375 120.570 -0.003 0.000 2.185 157 I HA -0.232 3.938 4.170 -0.000 0.000 0.235 157 I C 2.372 178.491 176.117 0.003 0.000 1.069 157 I CA 1.025 62.322 61.300 -0.005 0.000 1.354 157 I CB -0.276 37.719 38.000 -0.010 0.000 1.093 157 I HN -0.045 nan 8.210 nan 0.000 0.411 158 K N 1.388 121.790 120.400 0.004 0.000 2.286 158 K HA -0.170 4.150 4.320 -0.000 0.000 0.203 158 K C 2.159 178.770 176.600 0.018 0.000 1.045 158 K CA 1.355 57.647 56.287 0.009 0.000 0.935 158 K CB -0.376 32.126 32.500 0.003 0.000 0.737 158 K HN 0.367 nan 8.250 nan 0.000 0.460 159 A N 1.168 123.999 122.820 0.017 0.000 1.883 159 A HA -0.081 4.239 4.320 -0.000 0.000 0.217 159 A C 1.563 179.169 177.584 0.037 0.000 1.186 159 A CA 1.888 53.941 52.037 0.025 0.000 0.624 159 A CB -0.409 18.603 19.000 0.020 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.444 160 G N -1.913 106.906 108.800 0.031 0.000 2.500 160 G HA2 0.095 4.055 3.960 -0.000 0.000 0.227 160 G HA3 0.095 4.055 3.960 -0.000 0.000 0.227 160 G C -0.226 174.690 174.900 0.027 0.000 1.157 160 G CA -0.008 45.115 45.100 0.038 0.000 0.945 160 G HN 0.550 nan 8.290 nan 0.000 0.518 161 R N 0.765 121.273 120.500 0.013 0.000 2.312 161 R HA 0.775 5.115 4.340 -0.000 0.000 0.311 161 R C 0.560 176.854 176.300 -0.009 0.000 1.004 161 R CA -0.687 55.416 56.100 0.003 0.000 0.902 161 R CB 0.695 30.989 30.300 -0.010 0.000 1.073 161 R HN 0.476 nan 8.270 nan 0.000 0.457 162 I N -0.630 119.937 120.570 -0.006 0.000 2.797 162 I HA 0.525 4.695 4.170 -0.000 0.000 0.307 162 I C -0.686 175.384 176.117 -0.079 0.000 1.033 162 I CA -0.918 60.372 61.300 -0.017 0.000 1.071 162 I CB 2.039 40.047 38.000 0.012 0.000 1.255 162 I HN 0.566 nan 8.210 nan 0.000 0.445 163 E N 3.973 124.118 120.200 -0.092 0.000 2.155 163 E HA 0.401 4.751 4.350 -0.000 0.000 0.264 163 E C -1.603 174.940 176.600 -0.095 0.000 0.886 163 E CA -0.737 55.539 56.400 -0.207 0.000 0.752 163 E CB 1.335 30.951 29.700 -0.140 0.000 1.133 163 E HN 0.514 nan 8.360 nan 0.000 0.414 164 F N 2.315 122.303 119.950 0.064 0.000 2.403 164 F HA 0.686 5.213 4.527 -0.000 0.000 0.326 164 F C -0.203 175.615 175.800 0.031 0.000 1.081 164 F CA -1.405 56.648 58.000 0.087 0.000 1.041 164 F CB 0.913 40.017 39.000 0.173 0.000 1.234 164 F HN 0.374 nan 8.300 nan 0.000 0.503 165 R N 2.810 123.507 120.500 0.328 0.000 3.270 165 R HA 0.103 4.443 4.340 -0.000 0.000 0.299 165 R C -1.230 175.152 176.300 0.136 0.000 1.188 165 R CA -0.602 55.623 56.100 0.209 0.000 1.090 165 R CB 0.465 30.838 30.300 0.122 0.000 1.329 165 R HN 1.072 nan 8.270 nan 0.000 0.381 166 N N 2.163 120.922 118.700 0.098 0.000 2.283 166 N HA -0.112 4.628 4.740 -0.000 0.000 0.236 166 N C -0.777 174.772 175.510 0.065 0.000 1.252 166 N CA 0.761 53.833 53.050 0.038 0.000 0.856 166 N CB 0.565 39.067 38.487 0.026 0.000 1.099 166 N HN 0.538 nan 8.380 nan 0.000 0.444 167 D N -1.122 119.317 120.400 0.066 0.000 2.384 167 D HA 0.187 4.827 4.640 -0.000 0.000 0.250 167 D C 0.893 177.230 176.300 0.061 0.000 1.029 167 D CA -0.888 53.163 54.000 0.085 0.000 0.990 167 D CB 0.811 41.689 40.800 0.131 0.000 1.175 167 D HN 0.645 nan 8.370 nan 0.000 0.532 168 K N -1.005 119.428 120.400 0.054 0.000 2.520 168 K HA -0.199 4.121 4.320 -0.000 0.000 0.197 168 K C 1.008 177.631 176.600 0.038 0.000 1.044 168 K CA 1.628 57.941 56.287 0.042 0.000 0.938 168 K CB -0.775 31.747 32.500 0.036 0.000 0.767 168 K HN 0.563 nan 8.250 nan 0.000 0.481 169 T N -3.639 110.941 114.554 0.044 0.000 3.051 169 T HA 0.224 4.574 4.350 -0.000 0.000 0.255 169 T C 1.340 176.056 174.700 0.027 0.000 1.085 169 T CA 0.386 62.508 62.100 0.036 0.000 1.109 169 T CB 0.215 69.111 68.868 0.046 0.000 0.921 169 T HN 0.450 nan 8.240 nan 0.000 0.488 170 G N 0.849 109.662 108.800 0.023 0.000 2.167 170 G HA2 0.243 4.203 3.960 -0.000 0.000 0.194 170 G HA3 0.243 4.203 3.960 -0.000 0.000 0.194 170 G C -0.013 174.868 174.900 -0.031 0.000 1.027 170 G CA -0.276 44.825 45.100 0.002 0.000 0.717 170 G HN 1.177 nan 8.290 nan 0.000 0.501 171 A N -0.513 122.284 122.820 -0.038 0.000 2.386 171 A HA 0.918 5.238 4.320 -0.000 0.000 0.311 171 A C -0.418 176.989 177.584 -0.295 0.000 1.068 171 A CA -0.586 51.383 52.037 -0.114 0.000 0.743 171 A CB 1.826 20.818 19.000 -0.012 0.000 1.258 171 A HN 1.078 nan 8.150 nan 0.000 0.429 172 I N 1.212 121.517 120.570 -0.442 0.000 2.846 172 I HA 0.579 4.749 4.170 -0.000 0.000 0.307 172 I C -0.894 174.755 176.117 -0.780 0.000 1.053 172 I CA -0.634 60.372 61.300 -0.489 0.000 1.050 172 I CB 1.759 39.658 38.000 -0.167 0.000 1.239 172 I HN 0.786 nan 8.210 nan 0.000 0.439 173 H N 4.229 123.328 119.070 0.048 0.000 2.928 173 H HA 0.847 5.403 4.556 -0.000 0.000 0.371 173 H C -1.350 173.863 175.328 -0.192 0.000 1.186 173 H CA -1.137 54.824 56.048 -0.145 0.000 1.134 173 H CB 1.986 31.699 29.762 -0.082 0.000 1.824 173 H HN 0.659 nan 8.280 nan 0.000 0.554 174 A N 2.115 124.733 122.820 -0.337 0.000 2.562 174 A HA 0.338 4.658 4.320 -0.000 0.000 0.305 174 A C -3.137 174.155 177.584 -0.486 0.000 1.059 174 A CA -1.119 50.660 52.037 -0.430 0.000 0.835 174 A CB 1.273 19.806 19.000 -0.777 0.000 1.299 174 A HN 0.349 nan 8.150 nan 0.000 0.392 175 P HA 0.342 nan 4.420 nan 0.000 0.271 175 P C 0.502 177.636 177.300 -0.275 0.000 1.216 175 P CA 0.202 63.160 63.100 -0.237 0.000 0.776 175 P CB 1.316 32.933 31.700 -0.138 0.000 0.881 176 V N -1.065 118.685 119.914 -0.273 0.000 3.261 176 V HA 0.666 4.786 4.120 -0.000 0.000 0.330 176 V C 0.349 176.218 176.094 -0.376 0.000 1.461 176 V CA 0.329 62.469 62.300 -0.267 0.000 1.127 176 V CB -0.015 31.665 31.823 -0.240 0.000 1.044 176 V HN 0.876 nan 8.190 nan 0.000 0.499 177 G N 0.429 108.955 108.800 -0.457 0.000 2.350 177 G HA2 0.322 4.282 3.960 -0.000 0.000 0.282 177 G HA3 0.322 4.282 3.960 -0.000 0.000 0.282 177 G C -1.694 172.883 174.900 -0.539 0.000 1.314 177 G CA -0.498 44.043 45.100 -0.932 0.000 0.915 177 G HN 0.271 nan 8.290 nan 0.000 0.499 178 K N -0.843 119.272 120.400 -0.473 0.000 2.349 178 K HA 0.814 5.134 4.320 -0.000 0.000 0.243 178 K C 1.301 178.004 176.600 0.172 0.000 1.058 178 K CA -0.208 56.118 56.287 0.065 0.000 0.871 178 K CB 1.374 34.053 32.500 0.298 0.000 1.337 178 K HN 0.950 nan 8.250 nan 0.000 0.469 179 A N 0.959 123.835 122.820 0.093 0.000 1.865 179 A HA -0.219 4.101 4.320 -0.000 0.000 0.217 179 A C 2.164 179.815 177.584 0.113 0.000 1.191 179 A CA 2.892 54.962 52.037 0.055 0.000 0.623 179 A CB -1.142 17.841 19.000 -0.029 0.000 0.826 179 A HN 0.820 nan 8.150 nan 0.000 0.444 180 S N -0.228 115.542 115.700 0.115 0.000 2.381 180 S HA -0.217 4.253 4.470 -0.000 0.000 0.230 180 S C 0.693 175.315 174.600 0.038 0.000 1.052 180 S CA 0.952 59.177 58.200 0.042 0.000 1.068 180 S CB -1.269 61.919 63.200 -0.020 0.000 0.918 180 S HN 0.293 nan 8.310 nan 0.000 0.448 181 F N 4.067 123.996 119.950 -0.036 0.000 2.537 181 F HA 0.174 4.701 4.527 -0.000 0.000 0.402 181 F C -1.749 174.020 175.800 -0.051 0.000 1.005 181 F CA -1.363 56.610 58.000 -0.046 0.000 1.203 181 F CB -0.745 38.235 39.000 -0.033 0.000 0.955 181 F HN 0.144 nan 8.300 nan 0.000 0.547 182 P HA 0.040 nan 4.420 nan 0.000 0.271 182 P C -2.031 175.297 177.300 0.046 0.000 1.244 182 P CA -0.802 62.304 63.100 0.010 0.000 0.793 182 P CB 0.383 32.053 31.700 -0.050 0.000 0.984 183 P HA -0.163 nan 4.420 nan 0.000 0.216 183 P C 0.915 178.240 177.300 0.042 0.000 1.153 183 P CA 1.576 64.696 63.100 0.034 0.000 0.848 183 P CB -0.151 31.563 31.700 0.022 0.000 0.787 184 E N -0.579 119.638 120.200 0.029 0.000 2.204 184 E HA -0.145 4.205 4.350 -0.000 0.000 0.194 184 E C 1.628 178.267 176.600 0.065 0.000 0.989 184 E CA 1.070 57.496 56.400 0.042 0.000 0.824 184 E CB -0.622 29.092 29.700 0.024 0.000 0.756 184 E HN 0.141 nan 8.360 nan 0.000 0.477 185 K N 0.881 121.288 120.400 0.011 0.000 1.991 185 K HA 0.105 4.425 4.320 -0.000 0.000 0.208 185 K C 1.990 178.722 176.600 0.220 0.000 1.038 185 K CA 0.778 57.053 56.287 -0.021 0.000 0.943 185 K CB -0.825 31.622 32.500 -0.088 0.000 0.736 185 K HN 0.035 nan 8.250 nan 0.000 0.440 186 L N 0.754 122.077 121.223 0.167 0.000 2.011 186 L HA -0.357 3.983 4.340 -0.000 0.000 0.225 186 L C 2.362 179.286 176.870 0.090 0.000 1.084 186 L CA 1.805 56.694 54.840 0.081 0.000 0.791 186 L CB -0.907 41.174 42.059 0.037 0.000 0.898 186 L HN 0.280 nan 8.230 nan 0.000 0.440 187 A N 0.193 123.067 122.820 0.089 0.000 1.870 187 A HA -0.333 3.987 4.320 -0.000 0.000 0.219 187 A C 1.942 179.585 177.584 0.098 0.000 1.224 187 A CA 2.530 54.615 52.037 0.081 0.000 0.650 187 A CB -0.950 18.095 19.000 0.074 0.000 0.836 187 A HN 0.522 nan 8.150 nan 0.000 0.454 188 D N -0.603 119.886 120.400 0.148 0.000 2.182 188 D HA -0.144 4.496 4.640 -0.000 0.000 0.201 188 D C 1.701 178.053 176.300 0.088 0.000 0.986 188 D CA 1.539 55.614 54.000 0.125 0.000 0.847 188 D CB -0.475 40.440 40.800 0.191 0.000 0.942 188 D HN 0.482 nan 8.370 nan 0.000 0.467 189 N N 0.339 119.119 118.700 0.134 0.000 2.106 189 N HA -0.087 4.653 4.740 -0.000 0.000 0.188 189 N C 1.770 177.332 175.510 0.087 0.000 1.029 189 N CA 0.519 53.621 53.050 0.086 0.000 0.848 189 N CB -0.088 38.438 38.487 0.066 0.000 1.007 189 N HN 0.092 nan 8.380 nan 0.000 0.423 190 I N 0.730 121.345 120.570 0.075 0.000 2.315 190 I HA -0.148 4.022 4.170 -0.000 0.000 0.248 190 I C 1.972 178.149 176.117 0.100 0.000 1.117 190 I CA 1.010 62.367 61.300 0.096 0.000 1.404 190 I CB -0.945 37.092 38.000 0.060 0.000 1.071 190 I HN 0.201 nan 8.210 nan 0.000 0.419 191 R N 0.858 121.395 120.500 0.062 0.000 2.120 191 R HA -0.067 4.273 4.340 -0.000 0.000 0.234 191 R C 2.272 178.583 176.300 0.018 0.000 1.123 191 R CA 1.447 57.562 56.100 0.025 0.000 0.975 191 R CB -0.277 30.036 30.300 0.020 0.000 0.866 191 R HN 0.388 nan 8.270 nan 0.000 0.446 192 A N 0.689 123.538 122.820 0.048 0.000 1.855 192 A HA -0.133 4.187 4.320 -0.000 0.000 0.213 192 A C 1.909 179.533 177.584 0.066 0.000 1.195 192 A CA 0.675 52.739 52.037 0.046 0.000 0.610 192 A CB -0.674 18.356 19.000 0.050 0.000 0.837 192 A HN 0.307 nan 8.150 nan 0.000 0.444 193 F N 0.706 120.654 119.950 -0.003 0.000 2.250 193 F HA -0.172 4.355 4.527 -0.000 0.000 0.301 193 F C 1.748 177.514 175.800 -0.056 0.000 1.077 193 F CA 1.082 59.081 58.000 -0.001 0.000 1.348 193 F CB 0.040 39.034 39.000 -0.010 0.000 1.040 193 F HN 0.130 nan 8.300 nan 0.000 0.509 194 I N 0.164 120.646 120.570 -0.146 0.000 2.277 194 I HA -0.174 3.996 4.170 -0.000 0.000 0.243 194 I C 2.477 178.450 176.117 -0.240 0.000 1.094 194 I CA 1.082 62.241 61.300 -0.235 0.000 1.393 194 I CB -1.253 36.685 38.000 -0.103 0.000 1.078 194 I HN 0.127 nan 8.210 nan 0.000 0.417 195 R N 0.873 121.290 120.500 -0.140 0.000 2.112 195 R HA -0.222 4.118 4.340 -0.000 0.000 0.242 195 R C 2.349 178.592 176.300 -0.096 0.000 1.137 195 R CA 1.891 57.936 56.100 -0.092 0.000 0.944 195 R CB -0.589 29.686 30.300 -0.041 0.000 0.857 195 R HN 0.380 nan 8.270 nan 0.000 0.435 196 A N 1.625 124.372 122.820 -0.120 0.000 1.870 196 A HA -0.231 4.089 4.320 -0.000 0.000 0.219 196 A C 2.261 179.704 177.584 -0.235 0.000 1.224 196 A CA 1.642 53.637 52.037 -0.070 0.000 0.650 196 A CB -0.925 18.079 19.000 0.008 0.000 0.836 196 A HN 0.219 nan 8.150 nan 0.000 0.454 197 L N -0.973 119.860 121.223 -0.650 0.000 1.944 197 L HA -0.272 4.068 4.340 -0.000 0.000 0.218 197 L C 2.627 179.459 176.870 -0.064 0.000 1.075 197 L CA 2.166 56.644 54.840 -0.603 0.000 0.767 197 L CB -1.096 40.566 42.059 -0.662 0.000 0.890 197 L HN 0.525 nan 8.230 nan 0.000 0.434 198 E N -0.038 120.163 120.200 0.002 0.000 2.301 198 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 198 E C 2.029 178.617 176.600 -0.020 0.000 1.017 198 E CA 1.164 57.598 56.400 0.058 0.000 0.831 198 E CB -0.208 29.509 29.700 0.028 0.000 0.742 198 E HN 0.560 nan 8.360 nan 0.000 0.491 199 A N 0.598 123.446 122.820 0.046 0.000 2.066 199 A HA -0.107 4.213 4.320 -0.000 0.000 0.218 199 A C 1.060 178.666 177.584 0.037 0.000 1.157 199 A CA 0.984 53.058 52.037 0.063 0.000 0.670 199 A CB -0.239 18.845 19.000 0.140 0.000 0.804 199 A HN 0.182 nan 8.150 nan 0.000 0.453 200 H N -0.651 118.370 119.070 -0.081 0.000 2.507 200 H HA 0.243 4.799 4.556 -0.000 0.000 0.294 200 H C 0.238 175.460 175.328 -0.178 0.000 1.064 200 H CA -0.254 55.759 56.048 -0.057 0.000 1.138 200 H CB -0.147 29.649 29.762 0.057 0.000 1.515 200 H HN 0.370 nan 8.280 nan 0.000 0.547 201 K N 2.672 122.878 120.400 -0.323 0.000 2.419 201 K HA 0.063 4.383 4.320 -0.000 0.000 0.282 201 K C -2.381 174.007 176.600 -0.354 0.000 1.056 201 K CA -1.506 54.317 56.287 -0.772 0.000 1.035 201 K CB 0.307 32.187 32.500 -1.032 0.000 0.921 201 K HN 0.048 nan 8.250 nan 0.000 0.472 202 P HA -0.089 nan 4.420 nan 0.000 0.266 202 P C 0.435 177.673 177.300 -0.103 0.000 1.193 202 P CA -0.140 62.907 63.100 -0.089 0.000 0.770 202 P CB 0.658 32.350 31.700 -0.012 0.000 0.836 203 E N 2.077 122.237 120.200 -0.067 0.000 2.013 203 E HA -0.137 4.213 4.350 -0.000 0.000 0.202 203 E C 1.793 178.365 176.600 -0.047 0.000 1.018 203 E CA 1.957 58.322 56.400 -0.060 0.000 0.834 203 E CB -0.879 28.797 29.700 -0.040 0.000 0.770 203 E HN 0.653 nan 8.360 nan 0.000 0.459 204 G N 0.345 109.129 108.800 -0.027 0.000 3.340 204 G HA2 0.213 4.173 3.960 -0.000 0.000 0.240 204 G HA3 0.213 4.173 3.960 -0.000 0.000 0.240 204 G C 0.067 174.964 174.900 -0.006 0.000 1.327 204 G CA 0.382 45.474 45.100 -0.014 0.000 1.170 204 G HN 0.233 nan 8.290 nan 0.000 0.520 205 A N 1.365 124.171 122.820 -0.022 0.000 2.415 205 A HA 0.540 4.860 4.320 -0.000 0.000 0.309 205 A C 0.673 178.264 177.584 0.012 0.000 1.356 205 A CA -0.623 51.415 52.037 0.001 0.000 0.998 205 A CB 0.009 18.978 19.000 -0.051 0.000 1.145 205 A HN 0.532 nan 8.150 nan 0.000 0.545 206 K N 2.654 123.075 120.400 0.035 0.000 2.098 206 K HA 0.775 5.095 4.320 -0.000 0.000 0.258 206 K C 0.341 176.974 176.600 0.056 0.000 0.973 206 K CA 0.016 56.323 56.287 0.033 0.000 0.898 206 K CB 1.292 33.806 32.500 0.023 0.000 1.057 206 K HN 1.694 nan 8.250 nan 0.000 0.447 207 G N 0.738 109.567 108.800 0.049 0.000 2.756 207 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.678 207 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.678 207 G C -0.720 174.230 174.900 0.083 0.000 1.349 207 G CA -0.602 44.531 45.100 0.055 0.000 0.847 207 G HN 0.696 nan 8.290 nan 0.000 0.548 208 T N 1.569 116.165 114.554 0.069 0.000 2.792 208 T HA 0.239 4.589 4.350 -0.000 0.000 0.286 208 T C 1.211 175.993 174.700 0.136 0.000 0.970 208 T CA 0.847 62.997 62.100 0.083 0.000 1.187 208 T CB 0.553 69.447 68.868 0.042 0.000 0.915 208 T HN 0.735 nan 8.240 nan 0.000 0.529 209 F N 3.817 123.767 119.950 -0.001 0.000 2.022 209 F HA 0.122 4.649 4.527 -0.000 0.000 0.293 209 F C 1.095 176.891 175.800 -0.006 0.000 1.142 209 F CA 0.999 58.995 58.000 -0.006 0.000 1.177 209 F CB -0.213 38.780 39.000 -0.012 0.000 0.982 209 F HN 0.424 nan 8.300 nan 0.000 0.473 210 L N 2.172 123.339 121.223 -0.094 0.000 2.375 210 L HA 0.181 4.521 4.340 -0.000 0.000 0.276 210 L C 1.625 178.452 176.870 -0.071 0.000 1.162 210 L CA -0.021 54.703 54.840 -0.193 0.000 0.991 210 L CB 0.218 42.242 42.059 -0.059 0.000 1.315 210 L HN 0.195 nan 8.230 nan 0.000 0.431 211 R N 1.170 121.617 120.500 -0.088 0.000 2.066 211 R HA -0.053 4.287 4.340 -0.000 0.000 0.232 211 R C 0.631 176.931 176.300 0.001 0.000 1.131 211 R CA 1.118 57.203 56.100 -0.025 0.000 0.955 211 R CB 0.328 30.617 30.300 -0.019 0.000 0.851 211 R HN 0.596 nan 8.270 nan 0.000 0.432 212 S N -0.417 115.294 115.700 0.017 0.000 2.668 212 S HA 0.388 4.858 4.470 -0.000 0.000 0.277 212 S C -1.077 173.596 174.600 0.121 0.000 1.170 212 S CA -0.917 57.324 58.200 0.069 0.000 0.994 212 S CB 2.020 65.331 63.200 0.185 0.000 1.051 212 S HN -0.096 nan 8.310 nan 0.000 0.484 213 V N 5.060 124.997 119.914 0.040 0.000 2.540 213 V HA 0.632 4.752 4.120 -0.000 0.000 0.302 213 V C -1.381 174.746 176.094 0.056 0.000 1.035 213 V CA -0.523 61.844 62.300 0.112 0.000 0.873 213 V CB 1.139 32.996 31.823 0.057 0.000 0.992 213 V HN 0.906 nan 8.190 nan 0.000 0.428 214 Y N 2.394 122.746 120.300 0.087 0.000 2.570 214 Y HA 0.773 5.323 4.550 -0.000 0.000 0.345 214 Y C -0.127 175.830 175.900 0.094 0.000 1.014 214 Y CA -1.123 57.029 58.100 0.088 0.000 1.063 214 Y CB 2.309 40.823 38.460 0.091 0.000 1.272 214 Y HN 0.345 nan 8.280 nan 0.000 0.477 215 V N 1.362 121.414 119.914 0.230 0.000 2.588 215 V HA 0.739 4.859 4.120 -0.000 0.000 0.304 215 V C -0.285 175.877 176.094 0.113 0.000 1.042 215 V CA -0.499 61.877 62.300 0.128 0.000 0.877 215 V CB 1.727 33.575 31.823 0.041 0.000 0.996 215 V HN 0.902 nan 8.190 nan 0.000 0.425 216 T N 2.163 116.781 114.554 0.106 0.000 2.754 216 T HA 0.704 5.054 4.350 -0.000 0.000 0.296 216 T C -0.291 174.428 174.700 0.031 0.000 1.205 216 T CA 0.317 62.456 62.100 0.066 0.000 1.009 216 T CB 2.164 71.075 68.868 0.071 0.000 1.368 216 T HN 0.973 nan 8.240 nan 0.000 0.509 217 T N -1.077 113.482 114.554 0.007 0.000 2.919 217 T HA 0.459 4.809 4.350 -0.000 0.000 0.282 217 T C 1.393 176.090 174.700 -0.005 0.000 1.020 217 T CA 0.160 62.250 62.100 -0.017 0.000 0.994 217 T CB 0.609 69.450 68.868 -0.045 0.000 1.180 217 T HN 0.542 nan 8.240 nan 0.000 0.566 218 T N 1.323 115.870 114.554 -0.012 0.000 2.544 218 T HA -0.112 4.238 4.350 -0.000 0.000 0.264 218 T C 1.846 176.542 174.700 -0.007 0.000 1.096 218 T CA 1.618 63.730 62.100 0.020 0.000 1.181 218 T CB -0.337 68.579 68.868 0.080 0.000 0.864 218 T HN 0.485 nan 8.240 nan 0.000 0.415 219 M N 0.506 120.092 119.600 -0.022 0.000 2.486 219 M HA 0.257 4.737 4.480 -0.000 0.000 0.264 219 M C 1.591 177.857 176.300 -0.056 0.000 1.125 219 M CA 0.163 55.432 55.300 -0.050 0.000 1.144 219 M CB -1.258 31.325 32.600 -0.028 0.000 1.353 219 M HN 0.243 nan 8.290 nan 0.000 0.466 220 G N 1.831 110.627 108.800 -0.008 0.000 2.616 220 G HA2 0.370 4.330 3.960 -0.000 0.000 0.268 220 G HA3 0.370 4.330 3.960 -0.000 0.000 0.268 220 G C -2.406 172.561 174.900 0.113 0.000 1.213 220 G CA -0.773 44.372 45.100 0.075 0.000 0.926 220 G HN 0.114 nan 8.290 nan 0.000 0.523 221 P HA 0.185 nan 4.420 nan 0.000 0.275 221 P C 0.041 177.384 177.300 0.070 0.000 1.266 221 P CA -0.220 62.987 63.100 0.179 0.000 0.793 221 P CB 1.214 32.982 31.700 0.113 0.000 1.074 222 S N -0.743 115.000 115.700 0.072 0.000 2.687 222 S HA 0.483 4.953 4.470 -0.000 0.000 0.283 222 S C -0.400 174.278 174.600 0.130 0.000 1.170 222 S CA -0.665 57.597 58.200 0.103 0.000 1.008 222 S CB 0.825 64.096 63.200 0.119 0.000 1.026 222 S HN 0.240 nan 8.310 nan 0.000 0.541 223 V N 2.371 122.360 119.914 0.125 0.000 2.409 223 V HA 0.448 4.568 4.120 -0.000 0.000 0.290 223 V C 0.301 176.423 176.094 0.045 0.000 1.017 223 V CA -0.737 61.565 62.300 0.004 0.000 0.841 223 V CB 1.267 32.951 31.823 -0.232 0.000 1.003 223 V HN 0.949 nan 8.190 nan 0.000 0.426 224 R N 4.191 124.673 120.500 -0.030 0.000 2.537 224 R HA 0.455 4.795 4.340 -0.000 0.000 0.280 224 R C -0.749 175.503 176.300 -0.078 0.000 1.058 224 R CA -0.018 55.852 56.100 -0.385 0.000 1.057 224 R CB 0.655 30.642 30.300 -0.521 0.000 0.973 224 R HN 0.712 nan 8.270 nan 0.000 0.438 225 I N 0.189 120.700 120.570 -0.099 0.000 3.074 225 I HA 0.395 4.565 4.170 -0.000 0.000 0.310 225 I C -0.912 175.204 176.117 -0.002 0.000 1.153 225 I CA -1.297 60.012 61.300 0.016 0.000 0.993 225 I CB 1.680 39.704 38.000 0.040 0.000 1.237 225 I HN 0.405 nan 8.210 nan 0.000 0.443 226 N N 4.025 122.746 118.700 0.036 0.000 2.420 226 N HA 0.460 5.200 4.740 -0.000 0.000 0.249 226 N C -1.840 173.716 175.510 0.077 0.000 1.033 226 N CA -2.221 50.858 53.050 0.048 0.000 0.944 226 N CB 1.073 39.590 38.487 0.050 0.000 1.113 226 N HN 0.508 nan 8.380 nan 0.000 0.502 227 P HA -0.124 nan 4.420 nan 0.000 0.238 227 P C -0.691 176.592 177.300 -0.028 0.000 1.175 227 P CA 1.094 64.233 63.100 0.065 0.000 0.757 227 P CB -0.059 31.703 31.700 0.103 0.000 0.839 228 H N -0.854 118.223 119.070 0.011 0.000 2.716 228 H HA 0.321 4.877 4.556 -0.000 0.000 0.230 228 H C 0.267 175.603 175.328 0.014 0.000 1.401 228 H CA -0.182 55.873 56.048 0.012 0.000 1.168 228 H CB 0.341 30.108 29.762 0.009 0.000 1.935 228 H HN 0.098 nan 8.280 nan 0.000 0.538 229 S N 0.000 115.740 115.700 0.067 0.000 2.498 229 S HA 0.000 4.470 4.470 -0.000 0.000 0.327 229 S CA 0.000 58.234 58.200 0.056 0.000 1.107 229 S CB 0.000 63.237 63.200 0.061 0.000 0.593 229 S HN 0.000 nan 8.310 nan 0.000 0.517