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 2uyl_1_Y DATA FIRST_RESID 1 DATA SEQUENCE QVQLEQPGAE LVKPGASVKL ScKASGYTFT SNWINWVKQR PGQGLEWIGH DATA SEQUENCE ISPGSSSTNY NEKFKSKATL TVDTSSSTAY MQLSSLTSDD SAVYYcGREE DATA SEQUENCE TVRASFGNWG QGTLVTVSAA KTTPPSVYPL APXXXXXXXS MVTLGcLVKG DATA SEQUENCE YFPEPVTVTW NSGSLSSGVH TFPAVLQSDL YTLSSSVTVP SSTWPSQTVT DATA SEQUENCE cNVAHPASST KVDKKIVPRD 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 0.000 176.045 176.000 0.075 0.000 1.003 1 Q CA 0.000 55.833 55.803 0.049 0.000 1.022 1 Q CB 0.000 28.762 28.738 0.039 0.000 1.108 2 V N 2.349 122.308 119.914 0.074 0.000 2.493 2 V HA 0.180 4.296 4.120 -0.006 0.000 0.292 2 V C 0.040 176.190 176.094 0.093 0.000 1.016 2 V CA 0.396 62.758 62.300 0.103 0.000 1.097 2 V CB 0.685 32.496 31.823 -0.020 0.000 0.947 2 V HN 0.726 nan 8.190 nan 0.000 0.479 3 Q N 4.206 124.087 119.800 0.135 0.000 2.347 3 Q HA 0.677 5.014 4.340 -0.006 0.000 0.271 3 Q C -1.384 174.687 176.000 0.118 0.000 1.064 3 Q CA -0.471 55.391 55.803 0.099 0.000 0.800 3 Q CB 2.133 30.913 28.738 0.070 0.000 1.304 3 Q HN 0.737 nan 8.270 nan 0.000 0.438 4 L N 2.578 123.855 121.223 0.091 0.000 2.345 4 L HA 0.494 4.831 4.340 -0.006 0.000 0.274 4 L C -0.481 176.420 176.870 0.051 0.000 0.999 4 L CA -0.430 54.453 54.840 0.073 0.000 0.849 4 L CB 1.705 43.797 42.059 0.056 0.000 1.220 4 L HN 0.522 nan 8.230 nan 0.000 0.422 5 E N 3.529 123.746 120.200 0.029 0.000 2.146 5 E HA 0.355 4.702 4.350 -0.006 0.000 0.282 5 E C -1.017 175.596 176.600 0.021 0.000 0.989 5 E CA -0.371 56.043 56.400 0.023 0.000 0.799 5 E CB 1.331 31.035 29.700 0.007 0.000 1.088 5 E HN 0.515 nan 8.360 nan 0.000 0.397 6 Q N 3.589 123.412 119.800 0.038 0.000 2.375 6 Q HA 0.403 4.739 4.340 -0.006 0.000 0.271 6 Q C -2.389 173.638 176.000 0.045 0.000 1.074 6 Q CA -2.198 53.639 55.803 0.056 0.000 0.808 6 Q CB 2.193 30.977 28.738 0.076 0.000 1.327 6 Q HN 0.399 nan 8.270 nan 0.000 0.441 7 P HA 0.053 nan 4.420 nan 0.000 0.274 7 P C 0.526 177.831 177.300 0.009 0.000 1.231 7 P CA -0.083 63.030 63.100 0.021 0.000 0.790 7 P CB 0.652 32.366 31.700 0.024 0.000 0.951 8 G N 1.076 109.865 108.800 -0.018 0.000 2.422 8 G HA2 0.117 4.074 3.960 -0.006 0.000 0.218 8 G HA3 0.117 4.074 3.960 -0.006 0.000 0.218 8 G C 0.362 175.232 174.900 -0.051 0.000 1.146 8 G CA 0.958 46.035 45.100 -0.038 0.000 0.769 8 G HN 0.850 nan 8.290 nan 0.000 0.547 9 A N -0.942 121.843 122.820 -0.059 0.000 2.572 9 A HA 0.730 5.047 4.320 -0.006 0.000 0.295 9 A C -1.359 176.195 177.584 -0.050 0.000 1.072 9 A CA -0.646 51.347 52.037 -0.074 0.000 0.691 9 A CB 1.730 20.644 19.000 -0.142 0.000 1.291 9 A HN 0.037 nan 8.150 nan 0.000 0.404 10 E N 0.704 120.882 120.200 -0.036 0.000 2.290 10 E HA 0.391 4.737 4.350 -0.006 0.000 0.274 10 E C -1.929 174.655 176.600 -0.026 0.000 0.889 10 E CA -0.631 55.756 56.400 -0.022 0.000 0.760 10 E CB 2.368 32.069 29.700 0.003 0.000 1.206 10 E HN 0.507 nan 8.360 nan 0.000 0.419 11 L N 3.229 124.437 121.223 -0.025 0.000 2.272 11 L HA 0.511 4.847 4.340 -0.006 0.000 0.289 11 L C -0.964 175.919 176.870 0.023 0.000 1.032 11 L CA -0.749 54.085 54.840 -0.010 0.000 0.810 11 L CB 1.416 43.475 42.059 -0.000 0.000 1.205 11 L HN 0.349 nan 8.230 nan 0.000 0.422 12 V N 5.206 125.144 119.914 0.040 0.000 2.789 12 V HA 0.544 4.660 4.120 -0.006 0.000 0.311 12 V C -0.556 175.574 176.094 0.061 0.000 1.073 12 V CA -0.861 61.464 62.300 0.042 0.000 0.921 12 V CB 2.027 33.863 31.823 0.022 0.000 1.009 12 V HN 0.779 nan 8.190 nan 0.000 0.426 13 K N 5.575 126.006 120.400 0.052 0.000 2.382 13 K HA 0.324 4.640 4.320 -0.006 0.000 0.275 13 K C -2.484 174.144 176.600 0.046 0.000 1.009 13 K CA -1.303 55.016 56.287 0.054 0.000 0.970 13 K CB 0.458 32.982 32.500 0.041 0.000 0.934 13 K HN 0.531 nan 8.250 nan 0.000 0.479 14 P HA -0.150 nan 4.420 nan 0.000 0.264 14 P C 0.789 178.106 177.300 0.029 0.000 1.179 14 P CA 1.100 64.225 63.100 0.042 0.000 0.763 14 P CB 0.380 32.105 31.700 0.040 0.000 0.806 15 G N 0.787 109.601 108.800 0.023 0.000 2.304 15 G HA2 -0.242 3.714 3.960 -0.006 0.000 0.252 15 G HA3 -0.242 3.714 3.960 -0.006 0.000 0.252 15 G C 0.568 175.472 174.900 0.007 0.000 1.014 15 G CA 0.315 45.423 45.100 0.014 0.000 0.619 15 G HN 0.866 nan 8.290 nan 0.000 0.525 16 A N -0.415 122.411 122.820 0.009 0.000 2.301 16 A HA 0.885 5.201 4.320 -0.006 0.000 0.287 16 A C 0.618 178.195 177.584 -0.010 0.000 1.274 16 A CA 0.887 52.923 52.037 -0.000 0.000 0.865 16 A CB 0.784 19.787 19.000 0.004 0.000 1.324 16 A HN 1.059 nan 8.150 nan 0.000 0.508 17 S N -1.890 113.798 115.700 -0.021 0.000 2.600 17 S HA 0.668 5.134 4.470 -0.006 0.000 0.300 17 S C -0.790 173.784 174.600 -0.044 0.000 1.087 17 S CA -0.415 57.762 58.200 -0.039 0.000 0.965 17 S CB 1.678 64.849 63.200 -0.048 0.000 1.089 17 S HN 1.027 nan 8.310 nan 0.000 0.496 18 V N 0.760 120.635 119.914 -0.066 0.000 2.914 18 V HA 0.685 4.801 4.120 -0.006 0.000 0.314 18 V C -0.696 175.344 176.094 -0.090 0.000 1.084 18 V CA -1.112 61.148 62.300 -0.067 0.000 0.963 18 V CB 1.695 33.474 31.823 -0.074 0.000 1.025 18 V HN 0.828 nan 8.190 nan 0.000 0.432 19 K N 3.025 123.387 120.400 -0.063 0.000 2.449 19 K HA 0.648 4.964 4.320 -0.006 0.000 0.257 19 K C -1.246 175.375 176.600 0.035 0.000 0.989 19 K CA -0.531 55.726 56.287 -0.051 0.000 0.916 19 K CB 0.937 33.387 32.500 -0.083 0.000 1.136 19 K HN 0.772 nan 8.250 nan 0.000 0.439 20 L N 3.485 124.706 121.223 -0.004 0.000 2.326 20 L HA 0.324 4.660 4.340 -0.006 0.000 0.278 20 L C 0.217 177.230 176.870 0.239 0.000 1.092 20 L CA -0.586 54.306 54.840 0.087 0.000 0.810 20 L CB 1.481 43.558 42.059 0.030 0.000 1.153 20 L HN 0.716 nan 8.230 nan 0.000 0.439 21 S N 1.113 116.965 115.700 0.253 0.000 2.593 21 S HA 0.568 5.034 4.470 -0.006 0.000 0.297 21 S C -0.562 174.120 174.600 0.136 0.000 1.112 21 S CA -0.834 57.431 58.200 0.108 0.000 1.043 21 S CB 1.901 65.147 63.200 0.075 0.000 1.054 21 S HN 0.719 nan 8.310 nan 0.000 0.516 22 c N 3.115 121.711 118.600 -0.007 0.000 3.078 22 c HA 0.559 5.125 4.570 -0.006 0.000 0.320 22 c C -0.442 173.595 174.090 -0.088 0.000 1.039 22 c CA -0.634 55.694 56.329 -0.002 0.000 1.386 22 c CB -0.790 41.698 42.510 -0.037 0.000 1.836 22 c HN 1.103 nan 8.230 nan 0.000 0.514 23 K N 3.997 124.337 120.400 -0.100 0.000 2.297 23 K HA 0.684 5.000 4.320 -0.006 0.000 0.286 23 K C 0.085 176.639 176.600 -0.075 0.000 1.053 23 K CA 0.091 56.289 56.287 -0.148 0.000 0.940 23 K CB 0.937 33.361 32.500 -0.125 0.000 1.019 23 K HN 0.797 nan 8.250 nan 0.000 0.475 24 A N 3.252 126.005 122.820 -0.112 0.000 2.306 24 A HA 0.582 4.898 4.320 -0.006 0.000 0.314 24 A C -0.786 176.752 177.584 -0.077 0.000 1.164 24 A CA -0.468 51.584 52.037 0.024 0.000 0.822 24 A CB 0.845 19.966 19.000 0.202 0.000 1.130 24 A HN 0.862 nan 8.150 nan 0.000 0.496 25 S N 0.179 115.895 115.700 0.027 0.000 2.579 25 S HA 0.751 5.217 4.470 -0.006 0.000 0.272 25 S C 0.303 174.981 174.600 0.131 0.000 1.141 25 S CA 0.129 58.323 58.200 -0.010 0.000 0.843 25 S CB 1.220 64.414 63.200 -0.010 0.000 1.122 25 S HN 2.598 nan 8.310 nan 0.000 0.468 26 G N 0.064 108.921 108.800 0.096 0.000 2.159 26 G HA2 -0.050 3.906 3.960 -0.006 0.000 0.227 26 G HA3 -0.050 3.906 3.960 -0.006 0.000 0.227 26 G C -0.297 174.781 174.900 0.297 0.000 0.986 26 G CA 0.662 45.868 45.100 0.176 0.000 0.651 26 G HN 2.141 nan 8.290 nan 0.000 0.523 27 Y N -2.594 117.722 120.300 0.026 0.000 2.779 27 Y HA 0.635 5.181 4.550 -0.006 0.000 0.340 27 Y C -0.064 175.861 175.900 0.042 0.000 1.252 27 Y CA -0.877 57.238 58.100 0.026 0.000 1.072 27 Y CB 0.159 38.630 38.460 0.019 0.000 1.343 27 Y HN 0.239 nan 8.280 nan 0.000 0.450 28 T N 2.758 117.306 114.554 -0.009 0.000 2.752 28 T HA 0.085 4.431 4.350 -0.006 0.000 0.295 28 T C 0.459 175.031 174.700 -0.214 0.000 0.923 28 T CA -0.220 61.816 62.100 -0.106 0.000 1.112 28 T CB 0.374 69.241 68.868 -0.002 0.000 0.884 28 T HN 0.625 nan 8.240 nan 0.000 0.525 29 F N 3.860 123.530 119.950 -0.466 0.000 2.091 29 F HA -0.221 4.302 4.527 -0.006 0.000 0.299 29 F C 2.572 178.273 175.800 -0.164 0.000 1.103 29 F CA 2.245 59.991 58.000 -0.423 0.000 1.228 29 F CB -0.884 37.937 39.000 -0.298 0.000 0.984 29 F HN 0.668 nan 8.300 nan 0.000 0.477 30 T N -3.186 111.298 114.554 -0.118 0.000 3.098 30 T HA -0.076 4.270 4.350 -0.006 0.000 0.266 30 T C 1.937 176.532 174.700 -0.176 0.000 1.145 30 T CA 1.131 63.114 62.100 -0.195 0.000 1.092 30 T CB -0.607 68.206 68.868 -0.091 0.000 0.908 30 T HN 0.228 nan 8.240 nan 0.000 0.526 31 S N 1.673 117.330 115.700 -0.071 0.000 2.496 31 S HA 0.132 4.598 4.470 -0.006 0.000 0.224 31 S C 0.571 175.165 174.600 -0.010 0.000 0.996 31 S CA -0.120 58.075 58.200 -0.008 0.000 0.927 31 S CB -0.143 63.107 63.200 0.083 0.000 0.774 31 S HN 0.649 nan 8.310 nan 0.000 0.524 32 N N -0.173 118.508 118.700 -0.031 0.000 2.260 32 N HA 0.194 4.930 4.740 -0.006 0.000 0.293 32 N C -1.470 173.960 175.510 -0.133 0.000 1.058 32 N CA -0.565 52.474 53.050 -0.018 0.000 0.824 32 N CB 1.027 39.516 38.487 0.002 0.000 1.551 32 N HN 0.146 nan 8.380 nan 0.000 0.475 33 W N 1.481 122.685 121.300 -0.159 0.000 2.364 33 W HA 0.069 4.726 4.660 -0.006 0.000 0.343 33 W C 0.523 176.928 176.519 -0.190 0.000 1.237 33 W CA 0.173 57.405 57.345 -0.187 0.000 1.319 33 W CB 0.281 29.665 29.460 -0.127 0.000 1.179 33 W HN 0.224 nan 8.180 nan 0.000 0.578 34 I N 3.603 124.205 120.570 0.054 0.000 2.433 34 I HA 0.222 4.389 4.170 -0.006 0.000 0.292 34 I C -0.091 176.059 176.117 0.056 0.000 1.001 34 I CA -0.986 60.300 61.300 -0.024 0.000 1.119 34 I CB 1.048 39.025 38.000 -0.038 0.000 1.289 34 I HN 0.449 nan 8.210 nan 0.000 0.438 35 N N 4.660 123.284 118.700 -0.127 0.000 2.430 35 N HA 0.481 5.218 4.740 -0.006 0.000 0.298 35 N C -1.519 173.904 175.510 -0.144 0.000 1.130 35 N CA -0.432 52.593 53.050 -0.042 0.000 0.894 35 N CB 2.364 40.676 38.487 -0.292 0.000 1.209 35 N HN 0.376 nan 8.380 nan 0.000 0.503 36 W N 0.490 121.801 121.300 0.018 0.000 2.844 36 W HA 0.597 5.254 4.660 -0.005 0.000 0.340 36 W C -0.568 175.996 176.519 0.075 0.000 1.093 36 W CA -0.515 56.869 57.345 0.065 0.000 1.212 36 W CB 1.341 30.785 29.460 -0.027 0.000 1.422 36 W HN -0.027 nan 8.180 nan 0.000 0.515 37 V N 2.184 122.355 119.914 0.428 0.000 2.925 37 V HA 0.484 4.601 4.120 -0.006 0.000 0.311 37 V C -0.829 175.441 176.094 0.293 0.000 1.104 37 V CA -1.547 60.963 62.300 0.350 0.000 0.954 37 V CB 2.254 34.346 31.823 0.448 0.000 1.022 37 V HN 0.422 nan 8.190 nan 0.000 0.427 38 K N 2.807 123.286 120.400 0.132 0.000 2.270 38 K HA 0.666 4.983 4.320 -0.006 0.000 0.255 38 K C -1.033 175.554 176.600 -0.022 0.000 0.936 38 K CA -0.563 55.680 56.287 -0.074 0.000 0.809 38 K CB 1.709 34.176 32.500 -0.053 0.000 1.131 38 K HN 0.752 nan 8.250 nan 0.000 0.427 39 Q N 4.546 124.262 119.800 -0.140 0.000 2.337 39 Q HA 0.246 4.582 4.340 -0.006 0.000 0.260 39 Q C -1.210 174.733 176.000 -0.096 0.000 0.982 39 Q CA -0.686 55.096 55.803 -0.036 0.000 0.734 39 Q CB 1.277 30.065 28.738 0.084 0.000 1.272 39 Q HN 0.554 nan 8.270 nan 0.000 0.461 40 R N 3.501 123.974 120.500 -0.044 0.000 2.594 40 R HA 0.296 4.633 4.340 -0.006 0.000 0.272 40 R C -2.144 174.146 176.300 -0.016 0.000 1.074 40 R CA -1.355 54.724 56.100 -0.034 0.000 1.105 40 R CB 0.521 30.827 30.300 0.009 0.000 1.008 40 R HN 0.485 nan 8.270 nan 0.000 0.472 41 P HA 0.010 nan 4.420 nan 0.000 0.275 41 P C 0.044 177.350 177.300 0.010 0.000 1.227 41 P CA 0.189 63.284 63.100 -0.008 0.000 0.781 41 P CB 0.852 32.549 31.700 -0.005 0.000 0.906 42 G N 2.219 111.025 108.800 0.009 0.000 2.225 42 G HA2 -0.287 3.669 3.960 -0.006 0.000 0.267 42 G HA3 -0.287 3.669 3.960 -0.006 0.000 0.267 42 G C 0.432 175.339 174.900 0.012 0.000 1.024 42 G CA 0.366 45.473 45.100 0.012 0.000 0.784 42 G HN 0.658 nan 8.290 nan 0.000 0.507 43 Q N -1.266 118.541 119.800 0.013 0.000 2.023 43 Q HA 0.463 4.800 4.340 -0.006 0.000 0.211 43 Q C 0.810 176.825 176.000 0.025 0.000 0.787 43 Q CA 0.488 56.303 55.803 0.020 0.000 1.035 43 Q CB 0.952 29.706 28.738 0.026 0.000 1.221 43 Q HN 1.905 nan 8.270 nan 0.000 0.443 44 G N 0.855 109.666 108.800 0.017 0.000 2.692 44 G HA2 -0.181 3.776 3.960 -0.006 0.000 0.686 44 G HA3 -0.181 3.776 3.960 -0.006 0.000 0.686 44 G C -1.119 173.812 174.900 0.052 0.000 1.243 44 G CA -0.880 44.236 45.100 0.025 0.000 0.782 44 G HN 0.121 nan 8.290 nan 0.000 0.625 45 L N 0.944 122.204 121.223 0.062 0.000 2.317 45 L HA 0.682 5.018 4.340 -0.006 0.000 0.281 45 L C 0.548 177.512 176.870 0.158 0.000 1.024 45 L CA -0.786 54.114 54.840 0.101 0.000 0.810 45 L CB 1.785 43.883 42.059 0.065 0.000 1.240 45 L HN 0.655 nan 8.230 nan 0.000 0.427 46 E N 1.227 121.550 120.200 0.205 0.000 2.227 46 E HA 0.216 4.563 4.350 -0.006 0.000 0.268 46 E C -1.722 175.078 176.600 0.334 0.000 0.907 46 E CA -0.768 55.806 56.400 0.290 0.000 0.786 46 E CB 2.650 32.562 29.700 0.354 0.000 1.191 46 E HN 0.440 nan 8.360 nan 0.000 0.411 47 W N 4.345 125.768 121.300 0.205 0.000 2.335 47 W HA 0.328 4.985 4.660 -0.005 0.000 0.307 47 W C -0.062 176.563 176.519 0.177 0.000 1.117 47 W CA -0.284 57.183 57.345 0.203 0.000 1.228 47 W CB 0.425 30.003 29.460 0.196 0.000 1.240 47 W HN 0.602 nan 8.180 nan 0.000 0.468 48 I N 4.682 124.970 120.570 -0.470 0.000 2.494 48 I HA 0.303 4.469 4.170 -0.006 0.000 0.250 48 I C 1.386 177.009 176.117 -0.823 0.000 1.112 48 I CA 1.032 61.980 61.300 -0.586 0.000 1.438 48 I CB -0.332 37.350 38.000 -0.530 0.000 1.111 48 I HN 0.594 nan 8.210 nan 0.000 0.431 49 G N -0.149 107.751 108.800 -1.500 0.000 2.341 49 G HA2 0.260 4.217 3.960 -0.006 0.000 0.293 49 G HA3 0.260 4.217 3.960 -0.006 0.000 0.293 49 G C -1.785 172.853 174.900 -0.436 0.000 1.298 49 G CA -0.588 43.706 45.100 -1.343 0.000 0.868 49 G HN 0.294 nan 8.290 nan 0.000 0.540 50 H N -0.802 118.168 119.070 -0.167 0.000 3.012 50 H HA 0.844 5.396 4.556 -0.006 0.000 0.367 50 H C -1.781 173.685 175.328 0.230 0.000 1.211 50 H CA -1.167 54.975 56.048 0.158 0.000 1.139 50 H CB 1.628 31.571 29.762 0.303 0.000 1.838 50 H HN 1.047 nan 8.280 nan 0.000 0.550 51 I N 1.236 121.892 120.570 0.142 0.000 2.769 51 I HA 0.359 4.525 4.170 -0.006 0.000 0.298 51 I C -0.882 174.972 176.117 -0.439 0.000 1.128 51 I CA -0.630 60.617 61.300 -0.088 0.000 1.031 51 I CB 2.188 40.150 38.000 -0.064 0.000 1.235 51 I HN 0.654 nan 8.210 nan 0.000 0.423 52 S N 7.298 122.416 115.700 -0.969 0.000 2.399 52 S HA 0.445 4.912 4.470 -0.006 0.000 0.301 52 S C -1.928 172.259 174.600 -0.689 0.000 1.093 52 S CA -1.508 55.890 58.200 -1.336 0.000 1.077 52 S CB 1.033 63.218 63.200 -1.691 0.000 0.980 52 S HN 0.484 nan 8.310 nan 0.000 0.494 53 P HA -0.003 nan 4.420 nan 0.000 0.219 53 P C 1.550 178.657 177.300 -0.323 0.000 1.146 53 P CA 0.901 63.710 63.100 -0.484 0.000 0.808 53 P CB -0.058 31.064 31.700 -0.962 0.000 0.779 54 G N 0.088 108.669 108.800 -0.366 0.000 2.433 54 G HA2 -0.246 3.710 3.960 -0.006 0.000 0.216 54 G HA3 -0.246 3.710 3.960 -0.006 0.000 0.216 54 G C 1.580 176.365 174.900 -0.191 0.000 1.186 54 G CA 1.466 46.422 45.100 -0.240 0.000 0.779 54 G HN 0.435 nan 8.290 nan 0.000 0.543 55 S N -2.195 113.358 115.700 -0.246 0.000 2.511 55 S HA 0.326 4.792 4.470 -0.006 0.000 0.214 55 S C 1.311 175.825 174.600 -0.144 0.000 0.997 55 S CA 1.073 59.172 58.200 -0.167 0.000 0.908 55 S CB 0.381 63.488 63.200 -0.156 0.000 0.803 55 S HN 0.618 nan 8.310 nan 0.000 0.504 56 S N 0.915 116.500 115.700 -0.192 0.000 3.084 56 S HA -0.193 4.273 4.470 -0.006 0.000 0.277 56 S C 0.422 174.958 174.600 -0.108 0.000 1.295 56 S CA 0.715 58.838 58.200 -0.129 0.000 1.170 56 S CB -2.314 60.853 63.200 -0.054 0.000 1.412 56 S HN 1.292 nan 8.310 nan 0.000 0.669 57 S N 1.285 116.902 115.700 -0.139 0.000 2.576 57 S HA 0.605 5.072 4.470 -0.006 0.000 0.276 57 S C 0.133 174.715 174.600 -0.031 0.000 1.339 57 S CA 0.390 58.561 58.200 -0.047 0.000 1.039 57 S CB 1.550 64.752 63.200 0.004 0.000 0.902 57 S HN 0.937 nan 8.310 nan 0.000 0.516 58 T N -0.563 114.023 114.554 0.054 0.000 2.901 58 T HA 0.634 4.980 4.350 -0.006 0.000 0.293 58 T C -1.122 173.636 174.700 0.096 0.000 1.084 58 T CA -0.963 61.137 62.100 0.000 0.000 1.008 58 T CB 1.703 70.471 68.868 -0.166 0.000 1.170 58 T HN 0.649 nan 8.240 nan 0.000 0.509 59 N N 0.288 119.028 118.700 0.068 0.000 2.369 59 N HA 0.400 5.137 4.740 -0.006 0.000 0.287 59 N C -2.143 173.380 175.510 0.022 0.000 1.067 59 N CA -0.425 52.745 53.050 0.200 0.000 0.888 59 N CB 1.870 40.614 38.487 0.430 0.000 1.616 59 N HN 0.704 nan 8.380 nan 0.000 0.482 60 Y N 0.693 121.106 120.300 0.190 0.000 2.468 60 Y HA 0.340 4.886 4.550 -0.007 0.000 0.342 60 Y C 0.850 176.860 175.900 0.184 0.000 1.021 60 Y CA -0.894 57.245 58.100 0.065 0.000 1.079 60 Y CB 1.115 39.622 38.460 0.077 0.000 1.226 60 Y HN 0.447 nan 8.280 nan 0.000 0.460 61 N N 2.139 121.017 118.700 0.296 0.000 2.440 61 N HA -0.086 4.650 4.740 -0.006 0.000 0.265 61 N C 1.023 176.743 175.510 0.351 0.000 1.239 61 N CA 0.412 53.740 53.050 0.464 0.000 0.909 61 N CB 0.880 39.706 38.487 0.564 0.000 1.066 61 N HN 0.835 nan 8.380 nan 0.000 0.474 62 E N 3.799 124.153 120.200 0.255 0.000 2.114 62 E HA -0.272 4.075 4.350 -0.006 0.000 0.199 62 E C 1.334 177.970 176.600 0.060 0.000 1.008 62 E CA 1.665 58.150 56.400 0.142 0.000 0.810 62 E CB 0.028 29.791 29.700 0.106 0.000 0.739 62 E HN 0.676 nan 8.360 nan 0.000 0.456 63 K N -1.115 119.295 120.400 0.017 0.000 2.173 63 K HA -0.186 4.130 4.320 -0.006 0.000 0.207 63 K C 0.959 177.315 176.600 -0.406 0.000 1.046 63 K CA 1.563 57.714 56.287 -0.228 0.000 0.929 63 K CB -0.166 32.121 32.500 -0.355 0.000 0.720 63 K HN 0.230 nan 8.250 nan 0.000 0.453 64 F N -0.026 119.961 119.950 0.062 0.000 2.678 64 F HA 0.198 4.721 4.527 -0.007 0.000 0.305 64 F C 1.694 177.464 175.800 -0.051 0.000 1.090 64 F CA -0.280 57.737 58.000 0.029 0.000 1.272 64 F CB 0.335 39.372 39.000 0.062 0.000 1.060 64 F HN -0.158 nan 8.300 nan 0.000 0.576 65 K N 0.574 120.993 120.400 0.032 0.000 2.107 65 K HA -0.223 4.093 4.320 -0.006 0.000 0.211 65 K C 1.935 178.425 176.600 -0.183 0.000 1.049 65 K CA 2.034 58.233 56.287 -0.146 0.000 0.927 65 K CB -0.233 32.210 32.500 -0.095 0.000 0.714 65 K HN 0.316 nan 8.250 nan 0.000 0.452 66 S N -0.674 114.973 115.700 -0.090 0.000 2.556 66 S HA 0.099 4.565 4.470 -0.006 0.000 0.216 66 S C 1.335 175.904 174.600 -0.051 0.000 0.970 66 S CA 0.069 58.221 58.200 -0.081 0.000 0.912 66 S CB 0.646 63.811 63.200 -0.057 0.000 0.790 66 S HN 0.109 nan 8.310 nan 0.000 0.504 67 K N 1.973 122.366 120.400 -0.011 0.000 2.329 67 K HA 0.526 4.843 4.320 -0.006 0.000 0.198 67 K C 0.336 176.931 176.600 -0.008 0.000 1.085 67 K CA 0.745 57.049 56.287 0.028 0.000 0.961 67 K CB 0.347 32.930 32.500 0.138 0.000 0.971 67 K HN 0.352 nan 8.250 nan 0.000 0.502 68 A N 0.105 122.919 122.820 -0.011 0.000 2.350 68 A HA 0.689 5.006 4.320 -0.006 0.000 0.324 68 A C -1.135 176.419 177.584 -0.050 0.000 1.118 68 A CA -0.588 51.417 52.037 -0.052 0.000 0.783 68 A CB 1.514 20.492 19.000 -0.036 0.000 1.236 68 A HN 0.147 nan 8.150 nan 0.000 0.457 69 T N 2.793 117.320 114.554 -0.044 0.000 2.881 69 T HA 0.519 4.865 4.350 -0.006 0.000 0.291 69 T C -0.608 174.099 174.700 0.012 0.000 0.990 69 T CA -0.205 61.922 62.100 0.045 0.000 0.976 69 T CB 0.649 69.507 68.868 -0.018 0.000 0.970 69 T HN 0.483 nan 8.240 nan 0.000 0.438 70 L N 3.781 125.063 121.223 0.099 0.000 2.289 70 L HA 0.779 5.115 4.340 -0.006 0.000 0.285 70 L C 0.755 177.651 176.870 0.043 0.000 1.049 70 L CA -0.696 54.123 54.840 -0.036 0.000 0.804 70 L CB 1.317 43.319 42.059 -0.096 0.000 1.195 70 L HN 0.777 nan 8.230 nan 0.000 0.428 71 T N -0.106 114.496 114.554 0.080 0.000 2.841 71 T HA 0.807 5.153 4.350 -0.006 0.000 0.296 71 T C -0.589 174.244 174.700 0.222 0.000 1.166 71 T CA -0.751 61.423 62.100 0.125 0.000 1.007 71 T CB 2.052 70.983 68.868 0.105 0.000 1.253 71 T HN 0.469 nan 8.240 nan 0.000 0.511 72 V N -1.546 118.500 119.914 0.221 0.000 3.078 72 V HA 0.844 4.960 4.120 -0.006 0.000 0.311 72 V C -1.655 174.603 176.094 0.274 0.000 1.138 72 V CA -0.885 61.599 62.300 0.306 0.000 1.007 72 V CB 2.078 34.087 31.823 0.310 0.000 1.045 72 V HN 1.068 nan 8.190 nan 0.000 0.432 73 D N 1.846 122.398 120.400 0.255 0.000 2.446 73 D HA 0.318 4.954 4.640 -0.006 0.000 0.251 73 D C 1.177 177.504 176.300 0.044 0.000 1.137 73 D CA 0.424 54.513 54.000 0.149 0.000 0.890 73 D CB 1.940 42.855 40.800 0.193 0.000 1.071 73 D HN 0.935 nan 8.370 nan 0.000 0.528 74 T N -0.076 114.544 114.554 0.111 0.000 2.915 74 T HA -0.173 4.174 4.350 -0.006 0.000 0.269 74 T C 1.779 176.463 174.700 -0.026 0.000 1.071 74 T CA 1.462 63.635 62.100 0.122 0.000 1.132 74 T CB -0.122 68.834 68.868 0.147 0.000 0.878 74 T HN 0.252 nan 8.240 nan 0.000 0.479 75 S N 1.945 117.627 115.700 -0.030 0.000 2.453 75 S HA -0.030 4.437 4.470 -0.006 0.000 0.231 75 S C 2.075 176.618 174.600 -0.094 0.000 1.005 75 S CA 0.849 59.020 58.200 -0.048 0.000 0.949 75 S CB -0.641 62.544 63.200 -0.025 0.000 0.774 75 S HN 0.724 nan 8.310 nan 0.000 0.510 76 S N -0.185 115.436 115.700 -0.130 0.000 2.554 76 S HA 0.348 4.814 4.470 -0.006 0.000 0.226 76 S C 0.484 174.874 174.600 -0.350 0.000 0.980 76 S CA 0.227 58.325 58.200 -0.170 0.000 0.939 76 S CB -0.422 62.725 63.200 -0.089 0.000 0.832 76 S HN 0.428 nan 8.310 nan 0.000 0.486 77 S N 1.112 116.468 115.700 -0.574 0.000 3.631 77 S HA -0.121 4.345 4.470 -0.006 0.000 0.366 77 S C -0.147 173.580 174.600 -1.456 0.000 0.993 77 S CA 1.020 58.462 58.200 -1.264 0.000 1.167 77 S CB -2.050 60.721 63.200 -0.715 0.000 0.909 77 S HN 0.806 nan 8.310 nan 0.000 0.478 78 T N 1.462 115.361 114.554 -1.091 0.000 2.841 78 T HA 0.689 5.035 4.350 -0.006 0.000 0.285 78 T C 0.068 174.565 174.700 -0.337 0.000 0.991 78 T CA 0.047 61.761 62.100 -0.642 0.000 0.966 78 T CB 1.829 70.385 68.868 -0.520 0.000 0.962 78 T HN 0.527 nan 8.240 nan 0.000 0.438 79 A N 3.028 125.811 122.820 -0.062 0.000 2.310 79 A HA 0.797 5.114 4.320 -0.006 0.000 0.299 79 A C -1.367 176.217 177.584 0.001 0.000 1.147 79 A CA -0.459 51.706 52.037 0.213 0.000 0.818 79 A CB 0.375 19.640 19.000 0.441 0.000 1.096 79 A HN 0.791 nan 8.150 nan 0.000 0.495 80 Y N 0.121 120.576 120.300 0.258 0.000 2.462 80 Y HA 0.608 5.156 4.550 -0.003 0.000 0.346 80 Y C -0.008 175.718 175.900 -0.291 0.000 0.976 80 Y CA -0.578 57.550 58.100 0.047 0.000 1.044 80 Y CB 2.405 40.863 38.460 -0.003 0.000 1.230 80 Y HN 0.699 nan 8.280 nan 0.000 0.455 81 M N 3.428 122.733 119.600 -0.492 0.000 2.142 81 M HA 0.401 4.877 4.480 -0.006 0.000 0.299 81 M C -1.486 174.574 176.300 -0.400 0.000 0.960 81 M CA -0.638 54.213 55.300 -0.747 0.000 0.920 81 M CB 1.395 33.046 32.600 -1.581 0.000 1.541 81 M HN 0.809 nan 8.290 nan 0.000 0.429 82 Q N 4.633 124.278 119.800 -0.258 0.000 2.278 82 Q HA 0.602 4.939 4.340 -0.006 0.000 0.257 82 Q C -1.913 173.970 176.000 -0.195 0.000 0.928 82 Q CA -0.452 55.239 55.803 -0.187 0.000 0.932 82 Q CB 1.181 29.845 28.738 -0.124 0.000 1.221 82 Q HN 0.796 nan 8.270 nan 0.000 0.434 83 L N 3.234 124.340 121.223 -0.194 0.000 2.313 83 L HA 0.518 4.854 4.340 -0.006 0.000 0.283 83 L C -0.210 176.603 176.870 -0.095 0.000 1.013 83 L CA -0.777 53.968 54.840 -0.159 0.000 0.816 83 L CB 1.729 43.654 42.059 -0.223 0.000 1.236 83 L HN 0.697 nan 8.230 nan 0.000 0.419 84 S N 0.459 116.121 115.700 -0.063 0.000 2.654 84 S HA 0.453 4.919 4.470 -0.006 0.000 0.283 84 S C 0.234 174.821 174.600 -0.022 0.000 1.180 84 S CA -0.436 57.738 58.200 -0.043 0.000 1.021 84 S CB 1.530 64.704 63.200 -0.043 0.000 1.018 84 S HN 0.766 nan 8.310 nan 0.000 0.532 85 S N 1.001 116.692 115.700 -0.016 0.000 3.461 85 S HA -0.162 4.304 4.470 -0.006 0.000 0.283 85 S C 0.077 174.683 174.600 0.010 0.000 0.830 85 S CA -0.019 58.179 58.200 -0.003 0.000 1.374 85 S CB -1.986 61.213 63.200 -0.003 0.000 1.264 85 S HN 0.704 nan 8.310 nan 0.000 0.466 86 L N 2.323 123.554 121.223 0.015 0.000 2.417 86 L HA 0.455 4.791 4.340 -0.006 0.000 0.268 86 L C 1.038 177.934 176.870 0.043 0.000 1.158 86 L CA -0.067 54.793 54.840 0.033 0.000 0.819 86 L CB 0.906 42.986 42.059 0.034 0.000 1.112 86 L HN 0.648 nan 8.230 nan 0.000 0.458 87 T N -0.737 113.852 114.554 0.059 0.000 2.901 87 T HA 0.146 4.493 4.350 -0.006 0.000 0.293 87 T C 0.885 175.632 174.700 0.078 0.000 1.084 87 T CA -0.190 61.946 62.100 0.060 0.000 1.008 87 T CB 1.944 70.846 68.868 0.056 0.000 1.170 87 T HN 0.772 nan 8.240 nan 0.000 0.509 88 S N 0.708 116.452 115.700 0.074 0.000 2.399 88 S HA -0.140 4.326 4.470 -0.006 0.000 0.231 88 S C 1.252 175.905 174.600 0.089 0.000 1.022 88 S CA 1.347 59.597 58.200 0.084 0.000 0.983 88 S CB -0.422 62.823 63.200 0.076 0.000 0.803 88 S HN 0.681 nan 8.310 nan 0.000 0.480 89 D N 2.171 122.621 120.400 0.083 0.000 2.271 89 D HA -0.106 4.530 4.640 -0.006 0.000 0.207 89 D C 1.026 177.406 176.300 0.135 0.000 0.983 89 D CA 1.202 55.258 54.000 0.093 0.000 0.878 89 D CB -0.385 40.463 40.800 0.079 0.000 0.920 89 D HN 0.530 nan 8.370 nan 0.000 0.479 90 D N 0.058 120.550 120.400 0.153 0.000 2.349 90 D HA 0.010 4.646 4.640 -0.006 0.000 0.215 90 D C 0.194 176.650 176.300 0.259 0.000 1.016 90 D CA 0.197 54.338 54.000 0.235 0.000 0.870 90 D CB 0.134 41.048 40.800 0.189 0.000 0.917 90 D HN -0.063 nan 8.370 nan 0.000 0.524 91 S N 0.633 116.430 115.700 0.162 0.000 2.516 91 S HA 0.469 4.935 4.470 -0.006 0.000 0.282 91 S C 0.287 174.921 174.600 0.056 0.000 1.286 91 S CA -0.244 58.032 58.200 0.126 0.000 1.066 91 S CB 1.018 64.277 63.200 0.098 0.000 0.884 91 S HN 0.360 nan 8.310 nan 0.000 0.491 92 A N 3.002 125.817 122.820 -0.008 0.000 2.489 92 A HA 0.515 4.831 4.320 -0.006 0.000 0.293 92 A C -1.199 176.189 177.584 -0.327 0.000 1.004 92 A CA -0.796 51.106 52.037 -0.224 0.000 0.626 92 A CB 0.387 19.137 19.000 -0.415 0.000 1.345 92 A HN 0.517 nan 8.150 nan 0.000 0.447 93 V N 0.973 120.665 119.914 -0.371 0.000 2.530 93 V HA 0.400 4.516 4.120 -0.006 0.000 0.282 93 V C -0.970 174.763 176.094 -0.602 0.000 1.048 93 V CA 0.305 62.363 62.300 -0.404 0.000 0.997 93 V CB 0.350 31.931 31.823 -0.403 0.000 0.987 93 V HN 0.635 nan 8.190 nan 0.000 0.477 94 Y N 4.242 124.428 120.300 -0.190 0.000 2.334 94 Y HA 0.554 5.101 4.550 -0.005 0.000 0.336 94 Y C -0.298 175.553 175.900 -0.083 0.000 0.960 94 Y CA -0.585 57.495 58.100 -0.032 0.000 1.164 94 Y CB 1.084 39.618 38.460 0.125 0.000 1.155 94 Y HN 0.526 nan 8.280 nan 0.000 0.478 95 Y N 2.149 122.643 120.300 0.324 0.000 2.361 95 Y HA 0.503 5.049 4.550 -0.006 0.000 0.332 95 Y C 0.495 176.392 175.900 -0.005 0.000 1.101 95 Y CA -1.137 57.098 58.100 0.226 0.000 1.137 95 Y CB 1.080 39.785 38.460 0.407 0.000 1.207 95 Y HN 0.679 nan 8.280 nan 0.000 0.463 96 c N 0.385 118.855 118.600 -0.216 0.000 2.365 96 c HA 1.027 5.593 4.570 -0.006 0.000 0.349 96 c C 0.477 174.391 174.090 -0.292 0.000 1.191 96 c CA -0.625 55.229 56.329 -0.793 0.000 2.114 96 c CB 0.603 42.269 42.510 -1.408 0.000 2.367 96 c HN 1.038 nan 8.230 nan 0.000 0.530 97 G N 1.037 109.617 108.800 -0.366 0.000 2.619 97 G HA2 0.651 4.607 3.960 -0.006 0.000 0.296 97 G HA3 0.651 4.607 3.960 -0.006 0.000 0.296 97 G C -1.634 173.042 174.900 -0.373 0.000 1.334 97 G CA -0.903 43.978 45.100 -0.365 0.000 0.934 97 G HN 1.040 nan 8.290 nan 0.000 0.476 98 R N 0.551 120.860 120.500 -0.318 0.000 2.297 98 R HA 0.305 4.642 4.340 -0.006 0.000 0.308 98 R C -0.361 175.752 176.300 -0.311 0.000 1.029 98 R CA -0.400 55.536 56.100 -0.272 0.000 0.929 98 R CB 1.058 31.181 30.300 -0.295 0.000 1.046 98 R HN 0.613 nan 8.270 nan 0.000 0.461 99 E N 2.948 123.011 120.200 -0.228 0.000 2.259 99 E HA 0.037 4.383 4.350 -0.006 0.000 0.281 99 E C -0.804 175.714 176.600 -0.137 0.000 1.027 99 E CA -0.456 55.823 56.400 -0.201 0.000 0.838 99 E CB 0.884 30.537 29.700 -0.078 0.000 1.066 99 E HN 0.419 nan 8.360 nan 0.000 0.401 100 E N 3.134 123.252 120.200 -0.136 0.000 2.200 100 E HA 0.113 4.459 4.350 -0.006 0.000 0.283 100 E C -0.567 175.996 176.600 -0.061 0.000 1.015 100 E CA -0.359 55.984 56.400 -0.095 0.000 0.819 100 E CB 1.316 30.967 29.700 -0.082 0.000 1.081 100 E HN 0.529 nan 8.360 nan 0.000 0.397 101 T N -1.399 113.138 114.554 -0.028 0.000 2.853 101 T HA 0.097 4.443 4.350 -0.006 0.000 0.298 101 T C 1.078 175.765 174.700 -0.021 0.000 0.978 101 T CA -0.328 61.773 62.100 0.001 0.000 1.152 101 T CB 0.453 69.347 68.868 0.043 0.000 0.914 101 T HN 0.585 nan 8.240 nan 0.000 0.539 102 V N -0.191 119.701 119.914 -0.036 0.000 5.175 102 V HA -0.294 3.823 4.120 -0.006 0.000 0.279 102 V C 0.550 176.615 176.094 -0.048 0.000 0.571 102 V CA 1.931 64.202 62.300 -0.048 0.000 0.694 102 V CB -2.865 28.939 31.823 -0.030 0.000 0.525 102 V HN 1.086 nan 8.190 nan 0.000 1.093 103 R N -0.136 120.328 120.500 -0.059 0.000 4.126 103 R HA 0.819 5.155 4.340 -0.006 0.000 0.128 103 R C 0.456 176.723 176.300 -0.055 0.000 0.687 103 R CA 0.726 56.796 56.100 -0.049 0.000 1.049 103 R CB 1.118 31.394 30.300 -0.041 0.000 1.559 103 R HN 1.591 nan 8.270 nan 0.000 0.455 104 A N -0.929 121.846 122.820 -0.074 0.000 2.594 104 A HA 0.447 4.763 4.320 -0.006 0.000 0.296 104 A C -0.377 177.121 177.584 -0.144 0.000 1.056 104 A CA -0.548 51.447 52.037 -0.070 0.000 0.693 104 A CB 1.356 20.345 19.000 -0.017 0.000 1.278 104 A HN 0.091 nan 8.150 nan 0.000 0.408 105 S N -0.236 115.356 115.700 -0.179 0.000 2.414 105 S HA 0.138 4.604 4.470 -0.006 0.000 0.227 105 S C -0.019 174.072 174.600 -0.848 0.000 1.022 105 S CA 1.421 59.328 58.200 -0.490 0.000 0.958 105 S CB -0.317 62.548 63.200 -0.559 0.000 0.797 105 S HN 0.543 nan 8.310 nan 0.000 0.493 106 F N 0.562 120.347 119.950 -0.275 0.000 2.542 106 F HA 0.435 4.958 4.527 -0.006 0.000 0.323 106 F C 1.329 176.969 175.800 -0.266 0.000 1.411 106 F CA -1.034 56.642 58.000 -0.539 0.000 1.124 106 F CB 0.041 38.366 39.000 -1.125 0.000 1.331 106 F HN 0.054 nan 8.300 nan 0.000 0.560 107 G N 0.447 109.184 108.800 -0.106 0.000 2.432 107 G HA2 -0.140 3.817 3.960 -0.006 0.000 0.219 107 G HA3 -0.140 3.817 3.960 -0.006 0.000 0.219 107 G C 0.574 175.482 174.900 0.013 0.000 1.135 107 G CA 0.548 45.630 45.100 -0.031 0.000 0.767 107 G HN 0.385 nan 8.290 nan 0.000 0.550 108 N N -1.215 117.448 118.700 -0.061 0.000 2.264 108 N HA 0.344 5.080 4.740 -0.006 0.000 0.288 108 N C -1.962 173.550 175.510 0.002 0.000 1.094 108 N CA -0.544 52.529 53.050 0.037 0.000 0.817 108 N CB 1.992 40.458 38.487 -0.035 0.000 1.604 108 N HN 0.091 nan 8.380 nan 0.000 0.473 109 W N 0.312 121.614 121.300 0.004 0.000 2.761 109 W HA 0.584 5.240 4.660 -0.006 0.000 0.340 109 W C 0.760 177.295 176.519 0.027 0.000 1.072 109 W CA -0.512 56.841 57.345 0.013 0.000 1.215 109 W CB 0.991 30.403 29.460 -0.081 0.000 1.420 109 W HN 0.462 nan 8.180 nan 0.000 0.519 110 G N 0.762 109.733 108.800 0.285 0.000 2.616 110 G HA2 0.162 4.118 3.960 -0.006 0.000 0.268 110 G HA3 0.162 4.118 3.960 -0.006 0.000 0.268 110 G C 0.332 175.424 174.900 0.320 0.000 1.213 110 G CA -0.246 44.985 45.100 0.219 0.000 0.926 110 G HN 0.425 nan 8.290 nan 0.000 0.523 111 Q N -0.528 119.401 119.800 0.215 0.000 2.369 111 Q HA 0.233 4.569 4.340 -0.006 0.000 0.206 111 Q C 1.345 177.481 176.000 0.226 0.000 0.963 111 Q CA 0.858 56.784 55.803 0.205 0.000 0.894 111 Q CB -0.352 28.446 28.738 0.099 0.000 0.965 111 Q HN 1.304 nan 8.270 nan 0.000 0.475 112 G N -0.442 108.443 108.800 0.142 0.000 2.785 112 G HA2 -0.154 3.802 3.960 -0.006 0.000 0.686 112 G HA3 -0.154 3.802 3.960 -0.006 0.000 0.686 112 G C -0.652 174.195 174.900 -0.089 0.000 1.155 112 G CA -0.338 44.655 45.100 -0.177 0.000 0.760 112 G HN 0.037 nan 8.290 nan 0.000 0.624 113 T N 2.200 116.728 114.554 -0.044 0.000 2.758 113 T HA 0.488 4.834 4.350 -0.006 0.000 0.285 113 T C 0.391 175.095 174.700 0.006 0.000 0.981 113 T CA -0.354 61.758 62.100 0.021 0.000 0.965 113 T CB 1.436 70.369 68.868 0.108 0.000 0.927 113 T HN 0.963 nan 8.240 nan 0.000 0.448 114 L N 6.143 127.346 121.223 -0.033 0.000 2.325 114 L HA 0.384 4.720 4.340 -0.006 0.000 0.284 114 L C -0.484 176.393 176.870 0.011 0.000 1.089 114 L CA 0.003 54.820 54.840 -0.039 0.000 0.836 114 L CB 0.218 42.230 42.059 -0.077 0.000 1.184 114 L HN 0.389 nan 8.230 nan 0.000 0.444 115 V N 5.033 125.001 119.914 0.089 0.000 2.368 115 V HA 0.285 4.402 4.120 -0.006 0.000 0.266 115 V C 0.415 176.548 176.094 0.065 0.000 1.045 115 V CA -0.327 62.039 62.300 0.110 0.000 0.899 115 V CB 0.909 32.874 31.823 0.236 0.000 1.006 115 V HN 0.835 nan 8.190 nan 0.000 0.470 116 T N 5.175 119.734 114.554 0.010 0.000 2.744 116 T HA 0.408 4.755 4.350 -0.006 0.000 0.291 116 T C -0.081 174.654 174.700 0.059 0.000 0.957 116 T CA -0.289 61.818 62.100 0.012 0.000 1.002 116 T CB 1.332 70.138 68.868 -0.104 0.000 0.919 116 T HN 0.314 nan 8.240 nan 0.000 0.468 117 V N 3.936 123.909 119.914 0.099 0.000 2.348 117 V HA 0.688 4.805 4.120 -0.006 0.000 0.270 117 V C 0.203 176.383 176.094 0.143 0.000 1.037 117 V CA -0.214 62.149 62.300 0.106 0.000 0.872 117 V CB 0.870 32.751 31.823 0.097 0.000 1.002 117 V HN 0.982 nan 8.190 nan 0.000 0.464 118 S N 3.856 119.652 115.700 0.160 0.000 2.552 118 S HA 0.654 5.120 4.470 -0.006 0.000 0.272 118 S C 0.445 175.143 174.600 0.163 0.000 1.150 118 S CA 0.207 58.530 58.200 0.205 0.000 0.849 118 S CB 1.903 65.350 63.200 0.411 0.000 1.113 118 S HN 0.888 nan 8.310 nan 0.000 0.458 119 A N 1.810 124.701 122.820 0.118 0.000 2.132 119 A HA 0.688 5.004 4.320 -0.006 0.000 0.213 119 A C 1.231 178.869 177.584 0.090 0.000 1.154 119 A CA 0.799 52.886 52.037 0.084 0.000 0.753 119 A CB -0.885 18.142 19.000 0.045 0.000 0.826 119 A HN 1.483 nan 8.150 nan 0.000 0.469 120 A N 0.028 122.910 122.820 0.103 0.000 2.406 120 A HA 0.514 4.830 4.320 -0.006 0.000 0.243 120 A C 0.748 178.441 177.584 0.181 0.000 1.082 120 A CA 0.334 52.396 52.037 0.041 0.000 0.786 120 A CB -0.147 18.687 19.000 -0.278 0.000 1.029 120 A HN 0.827 nan 8.150 nan 0.000 0.495 121 K N 0.680 121.155 120.400 0.125 0.000 2.219 121 K HA 0.508 4.824 4.320 -0.006 0.000 0.258 121 K C 0.392 177.181 176.600 0.315 0.000 1.008 121 K CA 0.293 56.685 56.287 0.175 0.000 0.928 121 K CB -0.395 32.168 32.500 0.106 0.000 0.983 121 K HN 0.863 nan 8.250 nan 0.000 0.484 122 T N 2.098 116.817 114.554 0.276 0.000 2.916 122 T HA 0.357 4.704 4.350 -0.006 0.000 0.303 122 T C -0.031 174.839 174.700 0.284 0.000 1.025 122 T CA 0.141 62.431 62.100 0.317 0.000 1.142 122 T CB 0.378 69.375 68.868 0.215 0.000 0.947 122 T HN 0.589 nan 8.240 nan 0.000 0.544 123 T N 5.536 120.291 114.554 0.335 0.000 2.881 123 T HA 0.451 4.798 4.350 -0.006 0.000 0.291 123 T C -2.660 172.118 174.700 0.131 0.000 0.990 123 T CA -1.331 60.894 62.100 0.208 0.000 0.976 123 T CB 1.809 70.781 68.868 0.174 0.000 0.970 123 T HN 0.336 nan 8.240 nan 0.000 0.438 124 P HA 0.299 nan 4.420 nan 0.000 0.275 124 P C -2.665 174.568 177.300 -0.113 0.000 1.228 124 P CA -1.781 61.276 63.100 -0.073 0.000 0.786 124 P CB -0.239 31.476 31.700 0.025 0.000 0.927 125 P HA 0.063 nan 4.420 nan 0.000 0.271 125 P C -0.369 176.854 177.300 -0.128 0.000 1.218 125 P CA 0.178 63.213 63.100 -0.108 0.000 0.780 125 P CB 0.397 31.955 31.700 -0.236 0.000 0.901 126 S N 0.701 116.305 115.700 -0.159 0.000 2.554 126 S HA 0.370 4.836 4.470 -0.006 0.000 0.278 126 S C 0.031 174.307 174.600 -0.539 0.000 1.242 126 S CA -0.622 57.362 58.200 -0.359 0.000 1.051 126 S CB 0.792 63.728 63.200 -0.439 0.000 0.986 126 S HN 0.219 nan 8.310 nan 0.000 0.502 127 V N 4.055 123.639 119.914 -0.551 0.000 2.378 127 V HA 0.418 4.534 4.120 -0.006 0.000 0.288 127 V C -1.416 174.439 176.094 -0.398 0.000 1.016 127 V CA -0.667 61.399 62.300 -0.390 0.000 0.840 127 V CB 0.367 32.063 31.823 -0.213 0.000 0.994 127 V HN 0.776 nan 8.190 nan 0.000 0.431 128 Y N 5.978 126.292 120.300 0.023 0.000 2.429 128 Y HA 0.615 5.161 4.550 -0.006 0.000 0.342 128 Y C -2.255 173.673 175.900 0.047 0.000 1.004 128 Y CA -3.308 54.812 58.100 0.034 0.000 1.075 128 Y CB 1.894 40.377 38.460 0.039 0.000 1.214 128 Y HN 0.405 nan 8.280 nan 0.000 0.455 129 P HA 0.291 nan 4.420 nan 0.000 0.278 129 P C -1.024 176.367 177.300 0.151 0.000 1.238 129 P CA -0.267 62.934 63.100 0.169 0.000 0.794 129 P CB 1.382 33.175 31.700 0.156 0.000 0.955 130 L N 2.122 123.425 121.223 0.134 0.000 2.324 130 L HA 0.635 4.972 4.340 -0.006 0.000 0.274 130 L C 0.378 177.259 176.870 0.018 0.000 1.012 130 L CA -0.682 54.206 54.840 0.081 0.000 0.859 130 L CB 1.275 43.385 42.059 0.085 0.000 1.224 130 L HN 0.353 nan 8.230 nan 0.000 0.429 131 A N 4.843 127.679 122.820 0.025 0.000 2.340 131 A HA 0.938 5.255 4.320 -0.006 0.000 0.331 131 A C -2.154 175.437 177.584 0.011 0.000 1.140 131 A CA -1.221 50.810 52.037 -0.009 0.000 0.801 131 A CB 0.638 19.723 19.000 0.142 0.000 1.234 131 A HN 0.488 nan 8.150 nan 0.000 0.469 141 M N 1.680 121.291 119.600 0.018 0.000 2.598 141 M HA 0.686 5.162 4.480 -0.006 0.000 0.317 141 M C -1.003 175.301 176.300 0.007 0.000 1.179 141 M CA -0.716 54.589 55.300 0.008 0.000 0.936 141 M CB 2.133 34.729 32.600 -0.006 0.000 1.713 141 M HN 0.112 nan 8.290 nan 0.000 0.460 142 V N 0.732 120.639 119.914 -0.012 0.000 2.735 142 V HA 0.509 4.626 4.120 -0.006 0.000 0.310 142 V C -0.375 175.645 176.094 -0.124 0.000 1.061 142 V CA -0.583 61.693 62.300 -0.041 0.000 0.913 142 V CB 2.439 34.268 31.823 0.010 0.000 1.005 142 V HN 0.882 nan 8.190 nan 0.000 0.428 143 T N 5.672 120.139 114.554 -0.144 0.000 2.770 143 T HA 0.712 5.058 4.350 -0.006 0.000 0.283 143 T C -0.441 174.106 174.700 -0.256 0.000 0.988 143 T CA -0.181 61.813 62.100 -0.177 0.000 0.957 143 T CB 0.620 69.435 68.868 -0.088 0.000 0.930 143 T HN 0.354 nan 8.240 nan 0.000 0.443 144 L N 1.868 122.879 121.223 -0.354 0.000 2.286 144 L HA 0.986 5.322 4.340 -0.006 0.000 0.265 144 L C 0.663 177.413 176.870 -0.200 0.000 1.012 144 L CA -1.027 53.595 54.840 -0.364 0.000 0.818 144 L CB 2.003 43.730 42.059 -0.554 0.000 1.337 144 L HN 0.770 nan 8.230 nan 0.000 0.438 145 G N -0.913 107.906 108.800 0.032 0.000 2.645 145 G HA2 0.564 4.520 3.960 -0.006 0.000 0.292 145 G HA3 0.564 4.520 3.960 -0.006 0.000 0.292 145 G C -2.219 172.949 174.900 0.446 0.000 1.415 145 G CA -0.329 44.949 45.100 0.297 0.000 0.785 145 G HN 0.574 nan 8.290 nan 0.000 0.483 146 c N -0.218 118.632 118.600 0.417 0.000 2.482 146 c HA 0.659 5.226 4.570 -0.006 0.000 0.317 146 c C -0.460 173.735 174.090 0.175 0.000 1.197 146 c CA -0.568 55.879 56.329 0.197 0.000 1.432 146 c CB 0.750 43.243 42.510 -0.029 0.000 2.062 146 c HN 0.735 nan 8.230 nan 0.000 0.471 147 L N 4.982 126.302 121.223 0.162 0.000 2.257 147 L HA 0.621 4.958 4.340 -0.006 0.000 0.290 147 L C -0.498 176.430 176.870 0.096 0.000 1.044 147 L CA 0.281 55.223 54.840 0.169 0.000 0.810 147 L CB 1.036 43.242 42.059 0.244 0.000 1.193 147 L HN 0.510 nan 8.230 nan 0.000 0.425 148 V N 5.957 125.931 119.914 0.101 0.000 2.277 148 V HA 0.422 4.538 4.120 -0.006 0.000 0.269 148 V C 0.038 176.249 176.094 0.194 0.000 1.036 148 V CA -0.608 61.730 62.300 0.064 0.000 0.821 148 V CB 0.730 32.572 31.823 0.032 0.000 1.052 148 V HN 0.739 nan 8.190 nan 0.000 0.462 149 K N 3.046 123.513 120.400 0.113 0.000 2.259 149 K HA 0.665 4.981 4.320 -0.006 0.000 0.252 149 K C 0.653 177.336 176.600 0.138 0.000 0.936 149 K CA 0.110 56.488 56.287 0.151 0.000 0.810 149 K CB 1.751 34.355 32.500 0.172 0.000 1.143 149 K HN 0.821 nan 8.250 nan 0.000 0.427 150 G N 3.009 111.868 108.800 0.098 0.000 2.256 150 G HA2 -0.264 3.692 3.960 -0.006 0.000 0.272 150 G HA3 -0.264 3.692 3.960 -0.006 0.000 0.272 150 G C -0.811 174.150 174.900 0.102 0.000 1.076 150 G CA 0.863 45.996 45.100 0.055 0.000 0.882 150 G HN 0.627 nan 8.290 nan 0.000 0.497 151 Y N -2.074 118.261 120.300 0.060 0.000 2.587 151 Y HA 0.894 5.440 4.550 -0.007 0.000 0.337 151 Y C -0.473 175.620 175.900 0.322 0.000 1.065 151 Y CA -3.001 55.115 58.100 0.027 0.000 1.126 151 Y CB 1.601 39.903 38.460 -0.262 0.000 1.279 151 Y HN 0.567 nan 8.280 nan 0.000 0.489 152 F N 3.010 123.160 119.950 0.334 0.000 2.669 152 F HA 0.563 5.086 4.527 -0.007 0.000 0.315 152 F C -3.062 173.006 175.800 0.446 0.000 1.109 152 F CA -2.001 56.234 58.000 0.392 0.000 1.028 152 F CB 2.083 41.209 39.000 0.209 0.000 1.287 152 F HN 0.459 nan 8.300 nan 0.000 0.452 153 P HA 0.182 nan 4.420 nan 0.000 0.293 153 P C -0.809 176.499 177.300 0.013 0.000 1.304 153 P CA -0.176 62.547 63.100 -0.629 0.000 0.767 153 P CB 0.911 32.155 31.700 -0.760 0.000 1.247 154 E N 0.281 120.352 120.200 -0.213 0.000 2.408 154 E HA 0.178 4.525 4.350 -0.006 0.000 0.259 154 E C -1.806 174.729 176.600 -0.109 0.000 1.110 154 E CA -0.915 55.390 56.400 -0.158 0.000 0.929 154 E CB -0.259 29.198 29.700 -0.405 0.000 0.971 154 E HN 0.412 nan 8.360 nan 0.000 0.438 155 P HA 0.283 nan 4.420 nan 0.000 0.292 155 P C -0.849 176.420 177.300 -0.051 0.000 1.304 155 P CA -0.581 62.493 63.100 -0.043 0.000 0.848 155 P CB 1.161 32.820 31.700 -0.069 0.000 1.260 156 V N -3.899 115.945 119.914 -0.116 0.000 2.769 156 V HA 0.739 4.855 4.120 -0.006 0.000 0.312 156 V C -0.466 175.557 176.094 -0.119 0.000 1.061 156 V CA -0.508 61.669 62.300 -0.205 0.000 0.931 156 V CB 1.359 32.903 31.823 -0.465 0.000 1.010 156 V HN 0.468 nan 8.190 nan 0.000 0.433 157 T N 3.102 117.589 114.554 -0.111 0.000 2.794 157 T HA 0.674 5.021 4.350 -0.006 0.000 0.280 157 T C -0.406 174.227 174.700 -0.110 0.000 0.987 157 T CA -0.367 61.681 62.100 -0.085 0.000 0.993 157 T CB 1.519 70.346 68.868 -0.068 0.000 0.939 157 T HN 0.712 nan 8.240 nan 0.000 0.449 158 V N 4.114 123.968 119.914 -0.100 0.000 2.459 158 V HA 0.684 4.800 4.120 -0.006 0.000 0.295 158 V C 0.499 176.500 176.094 -0.155 0.000 1.029 158 V CA -0.723 61.478 62.300 -0.165 0.000 0.874 158 V CB 1.696 33.435 31.823 -0.140 0.000 0.985 158 V HN 1.141 nan 8.190 nan 0.000 0.438 159 T N 0.314 114.727 114.554 -0.234 0.000 2.910 159 T HA 0.733 5.080 4.350 -0.006 0.000 0.287 159 T C -1.314 173.197 174.700 -0.314 0.000 1.050 159 T CA -0.782 61.233 62.100 -0.142 0.000 1.011 159 T CB 1.845 70.678 68.868 -0.058 0.000 1.195 159 T HN 0.442 nan 8.240 nan 0.000 0.540 160 W N 0.585 121.874 121.300 -0.019 0.000 2.656 160 W HA 0.532 5.188 4.660 -0.006 0.000 0.327 160 W C -0.028 176.488 176.519 -0.004 0.000 1.041 160 W CA -0.470 56.867 57.345 -0.012 0.000 1.229 160 W CB 0.974 30.422 29.460 -0.021 0.000 1.397 160 W HN 0.783 nan 8.180 nan 0.000 0.479 161 N N 1.718 120.544 118.700 0.210 0.000 2.710 161 N HA -0.254 4.483 4.740 -0.006 0.000 0.249 161 N C 0.157 175.714 175.510 0.078 0.000 1.059 161 N CA 1.815 54.944 53.050 0.133 0.000 0.720 161 N CB -1.607 36.967 38.487 0.144 0.000 0.983 161 N HN 0.525 nan 8.380 nan 0.000 0.544 162 S N -3.703 112.023 115.700 0.043 0.000 3.672 162 S HA -0.110 4.357 4.470 -0.006 0.000 0.319 162 S C 1.392 176.008 174.600 0.027 0.000 1.151 162 S CA 1.551 59.761 58.200 0.016 0.000 0.911 162 S CB -1.573 61.636 63.200 0.015 0.000 0.939 162 S HN 1.597 nan 8.310 nan 0.000 0.524 163 G N 0.023 108.851 108.800 0.048 0.000 2.279 163 G HA2 -0.345 3.611 3.960 -0.006 0.000 0.223 163 G HA3 -0.345 3.611 3.960 -0.006 0.000 0.223 163 G C 1.041 175.973 174.900 0.053 0.000 1.015 163 G CA 0.829 45.958 45.100 0.047 0.000 0.621 163 G HN 1.683 nan 8.290 nan 0.000 0.506 164 S N 0.050 115.782 115.700 0.054 0.000 2.419 164 S HA 0.209 4.675 4.470 -0.006 0.000 0.233 164 S C 1.165 175.795 174.600 0.049 0.000 1.016 164 S CA 0.924 59.152 58.200 0.046 0.000 0.974 164 S CB -0.061 63.165 63.200 0.044 0.000 0.786 164 S HN 0.591 nan 8.310 nan 0.000 0.492 165 L N 2.785 124.054 121.223 0.078 0.000 2.270 165 L HA 0.322 4.658 4.340 -0.006 0.000 0.286 165 L C 0.988 177.890 176.870 0.054 0.000 1.059 165 L CA -0.270 54.603 54.840 0.056 0.000 0.839 165 L CB 1.152 43.261 42.059 0.084 0.000 1.221 165 L HN 0.429 nan 8.230 nan 0.000 0.431 166 S N -0.564 115.141 115.700 0.009 0.000 2.599 166 S HA 0.079 4.546 4.470 -0.006 0.000 0.236 166 S C 0.806 175.374 174.600 -0.054 0.000 1.077 166 S CA -0.091 58.108 58.200 -0.003 0.000 0.906 166 S CB 0.322 63.521 63.200 -0.002 0.000 0.804 166 S HN 0.544 nan 8.310 nan 0.000 0.497 167 S N 0.612 116.273 115.700 -0.066 0.000 2.652 167 S HA 0.616 5.082 4.470 -0.006 0.000 0.270 167 S C 1.236 175.745 174.600 -0.152 0.000 1.243 167 S CA 0.082 58.222 58.200 -0.100 0.000 0.999 167 S CB 0.465 63.623 63.200 -0.071 0.000 0.973 167 S HN 1.622 nan 8.310 nan 0.000 0.544 168 G N -0.463 108.221 108.800 -0.194 0.000 2.155 168 G HA2 -0.210 3.747 3.960 -0.006 0.000 0.257 168 G HA3 -0.210 3.747 3.960 -0.006 0.000 0.257 168 G C -0.068 174.601 174.900 -0.385 0.000 0.983 168 G CA 0.154 45.104 45.100 -0.251 0.000 0.676 168 G HN 1.098 nan 8.290 nan 0.000 0.528 169 V N 0.693 120.355 119.914 -0.421 0.000 2.394 169 V HA 0.571 4.687 4.120 -0.006 0.000 0.282 169 V C 0.035 175.807 176.094 -0.536 0.000 1.031 169 V CA -0.606 61.468 62.300 -0.378 0.000 0.881 169 V CB 1.371 33.108 31.823 -0.144 0.000 0.982 169 V HN 0.412 nan 8.190 nan 0.000 0.451 170 H N 1.661 120.652 119.070 -0.131 0.000 2.708 170 H HA 0.460 5.012 4.556 -0.006 0.000 0.320 170 H C -0.257 174.875 175.328 -0.327 0.000 0.991 170 H CA -0.400 55.450 56.048 -0.329 0.000 1.243 170 H CB 1.412 30.910 29.762 -0.440 0.000 1.446 170 H HN 0.581 nan 8.280 nan 0.000 0.502 171 T N 4.612 119.053 114.554 -0.187 0.000 2.749 171 T HA 0.257 4.603 4.350 -0.006 0.000 0.287 171 T C -0.235 174.341 174.700 -0.207 0.000 0.970 171 T CA -0.538 61.530 62.100 -0.053 0.000 0.980 171 T CB 0.063 68.951 68.868 0.032 0.000 0.924 171 T HN 0.236 nan 8.240 nan 0.000 0.456 172 F N 3.659 123.685 119.950 0.128 0.000 2.379 172 F HA 0.412 4.935 4.527 -0.006 0.000 0.332 172 F C -1.744 174.114 175.800 0.097 0.000 1.096 172 F CA -2.631 55.430 58.000 0.101 0.000 1.105 172 F CB 0.200 39.254 39.000 0.091 0.000 1.189 172 F HN 0.327 nan 8.300 nan 0.000 0.515 173 P HA 0.082 nan 4.420 nan 0.000 0.266 173 P C -0.772 176.654 177.300 0.209 0.000 1.195 173 P CA -0.158 63.048 63.100 0.176 0.000 0.768 173 P CB 0.392 32.179 31.700 0.144 0.000 0.838 174 A N 2.980 125.920 122.820 0.200 0.000 2.425 174 A HA 0.361 4.678 4.320 -0.006 0.000 0.242 174 A C -0.147 177.586 177.584 0.248 0.000 1.077 174 A CA -0.041 52.143 52.037 0.245 0.000 0.781 174 A CB 0.078 19.239 19.000 0.267 0.000 1.020 174 A HN 0.380 nan 8.150 nan 0.000 0.494 175 V N 2.438 122.482 119.914 0.215 0.000 2.555 175 V HA 0.381 4.497 4.120 -0.006 0.000 0.302 175 V C -0.352 175.766 176.094 0.040 0.000 1.038 175 V CA -0.637 61.744 62.300 0.136 0.000 0.887 175 V CB 1.471 33.334 31.823 0.067 0.000 0.991 175 V HN 0.825 nan 8.190 nan 0.000 0.434 176 L N 4.160 125.339 121.223 -0.074 0.000 2.292 176 L HA 0.599 4.936 4.340 -0.006 0.000 0.284 176 L C -0.302 176.434 176.870 -0.222 0.000 1.065 176 L CA 0.715 55.325 54.840 -0.384 0.000 0.806 176 L CB 1.010 42.810 42.059 -0.432 0.000 1.175 176 L HN 0.854 nan 8.230 nan 0.000 0.431 177 Q N 2.711 122.367 119.800 -0.240 0.000 2.320 177 Q HA 0.311 4.647 4.340 -0.006 0.000 0.272 177 Q C -0.356 175.549 176.000 -0.158 0.000 1.023 177 Q CA -0.405 55.308 55.803 -0.151 0.000 0.855 177 Q CB 1.903 30.585 28.738 -0.093 0.000 1.367 177 Q HN 0.759 nan 8.270 nan 0.000 0.406 178 S N 3.462 119.086 115.700 -0.127 0.000 3.427 178 S HA -0.198 4.268 4.470 -0.006 0.000 0.373 178 S C -0.329 174.169 174.600 -0.169 0.000 0.973 178 S CA 1.260 59.386 58.200 -0.123 0.000 1.218 178 S CB -1.096 62.051 63.200 -0.089 0.000 0.912 178 S HN 0.927 nan 8.310 nan 0.000 0.483 179 D N -1.713 118.553 120.400 -0.224 0.000 3.076 179 D HA -0.190 4.446 4.640 -0.006 0.000 0.218 179 D C -0.150 175.939 176.300 -0.351 0.000 1.156 179 D CA 1.531 55.347 54.000 -0.307 0.000 0.921 179 D CB -1.210 39.408 40.800 -0.302 0.000 1.113 179 D HN 0.623 nan 8.370 nan 0.000 0.418 180 L N -0.699 120.340 121.223 -0.306 0.000 2.371 180 L HA 0.503 4.839 4.340 -0.006 0.000 0.262 180 L C -0.106 176.513 176.870 -0.418 0.000 1.006 180 L CA -1.097 53.596 54.840 -0.245 0.000 0.818 180 L CB 1.459 43.450 42.059 -0.114 0.000 1.354 180 L HN -0.213 nan 8.230 nan 0.000 0.415 181 Y N -0.133 119.958 120.300 -0.349 0.000 2.320 181 Y HA 0.517 5.063 4.550 -0.006 0.000 0.324 181 Y C 0.280 175.843 175.900 -0.562 0.000 1.190 181 Y CA -0.118 57.637 58.100 -0.576 0.000 1.215 181 Y CB 2.023 39.845 38.460 -1.062 0.000 1.221 181 Y HN 0.388 nan 8.280 nan 0.000 0.486 182 T N 4.891 119.407 114.554 -0.062 0.000 2.916 182 T HA 0.595 4.942 4.350 -0.006 0.000 0.298 182 T C -1.453 173.369 174.700 0.203 0.000 1.031 182 T CA -0.716 61.440 62.100 0.092 0.000 0.993 182 T CB 1.089 69.999 68.868 0.070 0.000 1.045 182 T HN 0.588 nan 8.240 nan 0.000 0.454 183 L N 2.031 123.430 121.223 0.294 0.000 2.415 183 L HA 0.952 5.289 4.340 -0.006 0.000 0.256 183 L C -1.048 175.964 176.870 0.236 0.000 1.010 183 L CA -0.572 54.435 54.840 0.278 0.000 0.826 183 L CB 2.207 44.468 42.059 0.337 0.000 1.405 183 L HN 0.789 nan 8.230 nan 0.000 0.410 184 S N 1.001 116.861 115.700 0.266 0.000 2.618 184 S HA 0.737 5.203 4.470 -0.006 0.000 0.277 184 S C -1.032 173.830 174.600 0.437 0.000 1.138 184 S CA -0.636 57.730 58.200 0.277 0.000 0.844 184 S CB 1.763 65.078 63.200 0.191 0.000 1.127 184 S HN 0.775 nan 8.310 nan 0.000 0.474 185 S N 0.736 116.686 115.700 0.416 0.000 2.526 185 S HA 0.802 5.269 4.470 -0.006 0.000 0.293 185 S C -0.646 174.277 174.600 0.538 0.000 1.092 185 S CA -0.413 58.090 58.200 0.505 0.000 0.980 185 S CB 1.212 64.718 63.200 0.510 0.000 1.048 185 S HN 1.346 nan 8.310 nan 0.000 0.483 186 S N 2.541 118.489 115.700 0.413 0.000 2.568 186 S HA 0.862 5.328 4.470 -0.006 0.000 0.302 186 S C -0.878 173.594 174.600 -0.212 0.000 1.082 186 S CA -0.724 57.565 58.200 0.148 0.000 1.009 186 S CB 1.595 64.929 63.200 0.222 0.000 1.069 186 S HN 0.896 nan 8.310 nan 0.000 0.500 187 V N 1.463 121.034 119.914 -0.571 0.000 2.841 187 V HA 0.717 4.834 4.120 -0.006 0.000 0.310 187 V C -1.076 174.741 176.094 -0.461 0.000 1.090 187 V CA -0.182 61.690 62.300 -0.715 0.000 0.930 187 V CB 2.335 33.315 31.823 -1.405 0.000 1.014 187 V HN 1.154 nan 8.190 nan 0.000 0.425 188 T N 5.860 120.228 114.554 -0.309 0.000 2.797 188 T HA 0.735 5.082 4.350 -0.006 0.000 0.279 188 T C -0.566 174.033 174.700 -0.168 0.000 0.991 188 T CA -0.358 61.622 62.100 -0.200 0.000 0.979 188 T CB 1.377 70.178 68.868 -0.111 0.000 0.943 188 T HN 1.125 nan 8.240 nan 0.000 0.444 189 V N 0.966 120.805 119.914 -0.126 0.000 3.078 189 V HA 0.779 4.896 4.120 -0.006 0.000 0.311 189 V C -3.112 172.974 176.094 -0.013 0.000 1.138 189 V CA -3.360 58.900 62.300 -0.067 0.000 1.007 189 V CB 1.654 33.446 31.823 -0.052 0.000 1.045 189 V HN 0.491 nan 8.190 nan 0.000 0.432 190 P HA 0.187 nan 4.420 nan 0.000 0.269 190 P C 0.953 178.290 177.300 0.061 0.000 1.209 190 P CA 0.343 63.459 63.100 0.026 0.000 0.776 190 P CB 0.786 32.500 31.700 0.023 0.000 0.876 191 S N 0.324 116.064 115.700 0.067 0.000 2.507 191 S HA -0.132 4.334 4.470 -0.006 0.000 0.235 191 S C 1.539 176.194 174.600 0.091 0.000 0.988 191 S CA 1.143 59.407 58.200 0.107 0.000 0.944 191 S CB -1.209 62.047 63.200 0.092 0.000 0.762 191 S HN 0.516 nan 8.310 nan 0.000 0.526 192 S N 0.649 116.385 115.700 0.059 0.000 2.515 192 S HA -0.017 4.449 4.470 -0.006 0.000 0.231 192 S C 1.555 176.186 174.600 0.052 0.000 0.987 192 S CA 0.934 59.159 58.200 0.042 0.000 0.936 192 S CB -0.796 62.419 63.200 0.026 0.000 0.766 192 S HN 0.522 nan 8.310 nan 0.000 0.528 193 T N 0.166 114.771 114.554 0.085 0.000 2.901 193 T HA 0.136 4.482 4.350 -0.006 0.000 0.252 193 T C -0.099 174.700 174.700 0.165 0.000 1.035 193 T CA 0.508 62.670 62.100 0.104 0.000 1.142 193 T CB -0.064 68.862 68.868 0.098 0.000 0.869 193 T HN 0.672 nan 8.240 nan 0.000 0.442 194 W N 2.473 123.772 121.300 -0.001 0.000 2.736 194 W HA 0.413 5.069 4.660 -0.006 0.000 0.335 194 W C -2.233 174.289 176.519 0.006 0.000 1.059 194 W CA -2.344 55.004 57.345 0.006 0.000 1.226 194 W CB 1.588 31.049 29.460 0.003 0.000 1.416 194 W HN -0.133 nan 8.180 nan 0.000 0.505 195 P HA -0.120 nan 4.420 nan 0.000 0.237 195 P C 1.281 178.267 177.300 -0.525 0.000 1.178 195 P CA 1.523 63.852 63.100 -1.285 0.000 0.766 195 P CB 0.055 31.030 31.700 -1.209 0.000 0.876 196 S N -1.136 114.419 115.700 -0.242 0.000 2.402 196 S HA -0.103 4.363 4.470 -0.006 0.000 0.229 196 S C 1.051 175.613 174.600 -0.064 0.000 1.021 196 S CA 0.391 58.513 58.200 -0.130 0.000 0.974 196 S CB -0.787 62.369 63.200 -0.074 0.000 0.800 196 S HN 0.276 nan 8.310 nan 0.000 0.484 197 Q N 1.309 121.103 119.800 -0.010 0.000 2.235 197 Q HA 0.430 4.766 4.340 -0.006 0.000 0.256 197 Q C -0.887 175.176 176.000 0.106 0.000 0.951 197 Q CA -0.534 55.297 55.803 0.048 0.000 0.890 197 Q CB 1.267 30.048 28.738 0.072 0.000 1.279 197 Q HN 0.110 nan 8.270 nan 0.000 0.444 198 T N 1.341 115.962 114.554 0.112 0.000 2.888 198 T HA 0.219 4.566 4.350 -0.006 0.000 0.301 198 T C -0.179 174.666 174.700 0.241 0.000 1.001 198 T CA -0.275 61.926 62.100 0.169 0.000 1.147 198 T CB 0.376 69.314 68.868 0.115 0.000 0.931 198 T HN 0.246 nan 8.240 nan 0.000 0.541 199 V N 3.963 124.085 119.914 0.345 0.000 2.487 199 V HA 0.522 4.638 4.120 -0.006 0.000 0.298 199 V C 0.067 176.360 176.094 0.331 0.000 1.028 199 V CA -0.694 61.800 62.300 0.323 0.000 0.860 199 V CB 2.040 34.023 31.823 0.268 0.000 0.991 199 V HN 1.009 nan 8.190 nan 0.000 0.427 200 T N 3.539 118.280 114.554 0.313 0.000 2.881 200 T HA 0.369 4.715 4.350 -0.006 0.000 0.290 200 T C -0.283 174.419 174.700 0.004 0.000 1.000 200 T CA -0.430 61.772 62.100 0.170 0.000 0.978 200 T CB 1.262 70.182 68.868 0.087 0.000 0.997 200 T HN 0.974 nan 8.240 nan 0.000 0.443 201 c N 3.238 121.627 118.600 -0.351 0.000 2.405 201 c HA 0.763 5.329 4.570 -0.006 0.000 0.365 201 c C -0.147 173.665 174.090 -0.463 0.000 1.233 201 c CA -0.952 54.840 56.329 -0.896 0.000 2.230 201 c CB -0.840 40.724 42.510 -1.576 0.000 2.443 201 c HN 0.901 nan 8.230 nan 0.000 0.556 202 N N 1.825 120.268 118.700 -0.429 0.000 2.443 202 N HA 0.578 5.314 4.740 -0.006 0.000 0.269 202 N C -1.280 174.081 175.510 -0.248 0.000 0.985 202 N CA -0.523 52.377 53.050 -0.249 0.000 0.921 202 N CB 1.906 40.294 38.487 -0.164 0.000 1.195 202 N HN 0.625 nan 8.380 nan 0.000 0.492 203 V N 1.333 121.126 119.914 -0.202 0.000 2.357 203 V HA 0.737 4.853 4.120 -0.006 0.000 0.284 203 V C -0.190 175.822 176.094 -0.137 0.000 1.018 203 V CA -0.786 61.401 62.300 -0.188 0.000 0.841 203 V CB 1.043 32.746 31.823 -0.201 0.000 0.991 203 V HN 0.811 nan 8.190 nan 0.000 0.437 204 A N 3.584 126.331 122.820 -0.122 0.000 2.304 204 A HA 0.619 4.935 4.320 -0.006 0.000 0.323 204 A C -0.324 177.220 177.584 -0.066 0.000 1.195 204 A CA -0.451 51.536 52.037 -0.083 0.000 0.826 204 A CB 0.439 19.394 19.000 -0.075 0.000 1.184 204 A HN 0.967 nan 8.150 nan 0.000 0.496 205 H N 5.542 124.517 119.070 -0.158 0.000 2.645 205 H HA 0.254 4.807 4.556 -0.006 0.000 0.257 205 H C -2.016 173.250 175.328 -0.103 0.000 1.269 205 H CA -1.961 53.982 56.048 -0.174 0.000 1.409 205 H CB 1.365 31.015 29.762 -0.186 0.000 1.434 205 H HN 0.453 nan 8.280 nan 0.000 0.505 206 P HA -0.176 nan 4.420 nan 0.000 0.216 206 P C 1.309 178.439 177.300 -0.284 0.000 1.150 206 P CA 1.459 64.432 63.100 -0.212 0.000 0.843 206 P CB 0.169 31.776 31.700 -0.156 0.000 0.787 207 A N 0.207 122.724 122.820 -0.504 0.000 2.121 207 A HA -0.071 4.245 4.320 -0.006 0.000 0.218 207 A C 2.068 179.513 177.584 -0.232 0.000 1.154 207 A CA 1.764 53.591 52.037 -0.349 0.000 0.679 207 A CB -1.033 17.758 19.000 -0.349 0.000 0.795 207 A HN 0.394 nan 8.150 nan 0.000 0.458 208 S N -1.803 113.743 115.700 -0.258 0.000 2.593 208 S HA 0.241 4.708 4.470 -0.006 0.000 0.236 208 S C 0.501 175.103 174.600 0.004 0.000 0.991 208 S CA 0.649 58.851 58.200 0.004 0.000 0.963 208 S CB -0.455 62.889 63.200 0.241 0.000 0.865 208 S HN 0.710 nan 8.310 nan 0.000 0.488 209 S N 1.801 117.471 115.700 -0.051 0.000 3.462 209 S HA -0.161 4.306 4.470 -0.006 0.000 0.370 209 S C 0.482 175.080 174.600 -0.004 0.000 1.028 209 S CA 1.086 59.268 58.200 -0.030 0.000 1.119 209 S CB -2.727 60.462 63.200 -0.019 0.000 0.906 209 S HN 1.076 nan 8.310 nan 0.000 0.471 210 T N -0.942 113.624 114.554 0.020 0.000 2.929 210 T HA 0.677 5.023 4.350 -0.006 0.000 0.284 210 T C -0.565 174.131 174.700 -0.007 0.000 1.014 210 T CA -0.876 61.236 62.100 0.020 0.000 1.051 210 T CB 1.681 70.575 68.868 0.044 0.000 1.028 210 T HN 0.100 nan 8.240 nan 0.000 0.485 211 K N 1.926 122.312 120.400 -0.024 0.000 2.541 211 K HA 0.584 4.900 4.320 -0.006 0.000 0.250 211 K C -1.677 174.892 176.600 -0.051 0.000 0.950 211 K CA -0.692 55.569 56.287 -0.043 0.000 0.805 211 K CB 2.602 35.081 32.500 -0.036 0.000 1.166 211 K HN 0.516 nan 8.250 nan 0.000 0.430 212 V N 2.994 122.863 119.914 -0.075 0.000 2.531 212 V HA 0.231 4.347 4.120 -0.006 0.000 0.301 212 V C -0.977 175.059 176.094 -0.096 0.000 1.034 212 V CA -0.869 61.384 62.300 -0.078 0.000 0.865 212 V CB 2.070 33.841 31.823 -0.088 0.000 0.995 212 V HN 0.594 nan 8.190 nan 0.000 0.424 213 D N 4.387 124.744 120.400 -0.072 0.000 2.274 213 D HA 0.397 5.033 4.640 -0.006 0.000 0.239 213 D C -0.313 175.954 176.300 -0.055 0.000 1.104 213 D CA -0.474 53.483 54.000 -0.072 0.000 0.840 213 D CB 2.015 42.792 40.800 -0.039 0.000 1.100 213 D HN 0.261 nan 8.370 nan 0.000 0.477 214 K N 2.192 122.548 120.400 -0.072 0.000 2.483 214 K HA 0.161 4.478 4.320 -0.006 0.000 0.256 214 K C -0.574 176.042 176.600 0.026 0.000 0.961 214 K CA -0.752 55.521 56.287 -0.023 0.000 0.873 214 K CB 0.909 33.388 32.500 -0.034 0.000 1.107 214 K HN 0.132 nan 8.250 nan 0.000 0.432 215 K N 5.400 125.843 120.400 0.071 0.000 2.412 215 K HA 0.126 4.442 4.320 -0.006 0.000 0.281 215 K C -0.293 176.418 176.600 0.186 0.000 1.027 215 K CA -0.409 55.958 56.287 0.134 0.000 0.989 215 K CB 0.405 32.977 32.500 0.120 0.000 0.935 215 K HN 0.513 nan 8.250 nan 0.000 0.475 216 I N 5.907 126.636 120.570 0.266 0.000 2.308 216 I HA 0.092 4.259 4.170 -0.006 0.000 0.293 216 I C 0.179 176.598 176.117 0.503 0.000 1.078 216 I CA -0.302 61.180 61.300 0.304 0.000 1.292 216 I CB 0.285 38.393 38.000 0.180 0.000 1.423 216 I HN 0.322 nan 8.210 nan 0.000 0.493 217 V N 9.487 129.629 119.914 0.380 0.000 2.630 217 V HA 0.599 4.716 4.120 -0.006 0.000 0.305 217 V C -1.945 174.382 176.094 0.388 0.000 1.046 217 V CA -1.877 60.623 62.300 0.333 0.000 0.934 217 V CB 2.210 34.135 31.823 0.169 0.000 1.003 217 V HN 0.596 nan 8.190 nan 0.000 0.451 218 P HA 0.216 nan 4.420 nan 0.000 0.271 218 P C -0.825 176.579 177.300 0.174 0.000 1.218 218 P CA -0.223 63.053 63.100 0.294 0.000 0.780 218 P CB 0.431 32.148 31.700 0.028 0.000 0.901 219 R N 1.501 122.100 120.500 0.166 0.000 2.643 219 R HA 0.256 4.592 4.340 -0.006 0.000 0.270 219 R C 0.392 176.733 176.300 0.069 0.000 1.061 219 R CA -0.127 56.034 56.100 0.102 0.000 1.107 219 R CB 0.280 30.632 30.300 0.087 0.000 0.999 219 R HN 0.537 nan 8.270 nan 0.000 0.460 220 D N 0.000 120.429 120.400 0.049 0.000 6.856 220 D HA 0.000 4.636 4.640 -0.006 0.000 0.175 220 D CA 0.000 54.019 54.000 0.032 0.000 0.868 220 D CB 0.000 40.814 40.800 0.023 0.000 0.688 220 D HN 0.000 nan 8.370 nan 0.000 0.683