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 3o0r_1_H DATA FIRST_RESID 1 DATA SEQUENCE EVQLQQSGTV LARPGASVKM ScKASGYSFT SYWMHWVKQR PGQGLEWIGA DATA SEQUENCE VYPGNSDTSY NQKFKGKAKL TAVTSASTAY MELSSLTNED SAVYYcSRSS DATA SEQUENCE LDGYYVKNWC FDVWGQGTTV TVSSAKTTAP SVYPLAPVCG DTTGSSVTLG DATA SEQUENCE cLVKGYFPEP VTLTWNSGSL SSGVHTFPAV LQSDLYTLSS SVTVTSSTRP DATA SEQUENCE SQSITcNVAH PASSTKVDKK IEPRG 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.632 176.600 0.054 0.000 1.382 1 E CA 0.000 56.422 56.400 0.037 0.000 0.976 1 E CB 0.000 29.716 29.700 0.028 0.000 0.812 2 V N 4.086 124.026 119.914 0.043 0.000 2.439 2 V HA 0.172 4.295 4.120 0.005 0.000 0.271 2 V C 0.012 176.134 176.094 0.047 0.000 1.040 2 V CA 0.494 62.826 62.300 0.053 0.000 1.002 2 V CB 0.918 32.688 31.823 -0.088 0.000 1.000 2 V HN 0.541 nan 8.190 nan 0.000 0.477 3 Q N 4.577 124.430 119.800 0.090 0.000 2.359 3 Q HA 0.642 4.985 4.340 0.005 0.000 0.274 3 Q C -1.462 174.582 176.000 0.074 0.000 1.074 3 Q CA -0.749 55.091 55.803 0.061 0.000 0.810 3 Q CB 3.012 31.775 28.738 0.041 0.000 1.342 3 Q HN 0.607 nan 8.270 nan 0.000 0.427 4 L N 1.784 123.035 121.223 0.047 0.000 2.313 4 L HA 0.468 4.811 4.340 0.005 0.000 0.283 4 L C -0.410 176.462 176.870 0.003 0.000 1.013 4 L CA -0.674 54.177 54.840 0.018 0.000 0.816 4 L CB 1.598 43.650 42.059 -0.012 0.000 1.236 4 L HN 0.371 nan 8.230 nan 0.000 0.419 5 Q N 3.823 123.608 119.800 -0.024 0.000 2.341 5 Q HA 0.389 4.732 4.340 0.005 0.000 0.268 5 Q C -1.198 174.787 176.000 -0.025 0.000 1.013 5 Q CA -0.411 55.381 55.803 -0.018 0.000 0.798 5 Q CB 2.749 31.471 28.738 -0.025 0.000 1.253 5 Q HN 0.605 nan 8.270 nan 0.000 0.457 6 Q N 0.761 120.561 119.800 0.000 0.000 2.226 6 Q HA 0.427 4.770 4.340 0.005 0.000 0.256 6 Q C -0.056 175.959 176.000 0.026 0.000 0.962 6 Q CA -0.495 55.319 55.803 0.018 0.000 0.887 6 Q CB 1.711 30.471 28.738 0.037 0.000 1.282 6 Q HN 0.641 nan 8.270 nan 0.000 0.449 7 S N -0.060 115.666 115.700 0.042 0.000 2.624 7 S HA 0.465 4.938 4.470 0.005 0.000 0.263 7 S C 0.509 175.130 174.600 0.035 0.000 1.287 7 S CA -0.657 57.564 58.200 0.034 0.000 0.990 7 S CB 0.626 63.852 63.200 0.042 0.000 0.950 7 S HN 0.720 nan 8.310 nan 0.000 0.561 8 G N -0.070 108.745 108.800 0.025 0.000 2.611 8 G HA2 0.428 4.392 3.960 0.005 0.000 0.273 8 G HA3 0.428 4.392 3.960 0.005 0.000 0.273 8 G C -0.255 174.660 174.900 0.025 0.000 1.305 8 G CA -0.689 44.422 45.100 0.018 0.000 1.010 8 G HN 0.720 nan 8.290 nan 0.000 0.509 9 T N -0.091 114.473 114.554 0.016 0.000 2.930 9 T HA 0.373 4.726 4.350 0.005 0.000 0.306 9 T C 0.464 175.180 174.700 0.027 0.000 1.045 9 T CA 0.017 62.131 62.100 0.023 0.000 1.134 9 T CB 0.950 69.821 68.868 0.005 0.000 0.961 9 T HN 0.706 nan 8.240 nan 0.000 0.545 10 V N 1.473 121.413 119.914 0.043 0.000 2.628 10 V HA 0.755 4.878 4.120 0.005 0.000 0.306 10 V C -0.920 175.209 176.094 0.058 0.000 1.045 10 V CA -1.222 61.103 62.300 0.043 0.000 0.905 10 V CB 1.514 33.360 31.823 0.038 0.000 0.997 10 V HN 0.477 nan 8.190 nan 0.000 0.436 11 L N 3.252 124.512 121.223 0.062 0.000 2.346 11 L HA 0.975 5.318 4.340 0.005 0.000 0.276 11 L C 0.275 177.201 176.870 0.093 0.000 1.006 11 L CA -0.327 54.571 54.840 0.096 0.000 0.817 11 L CB 1.389 43.514 42.059 0.110 0.000 1.272 11 L HN 1.174 nan 8.230 nan 0.000 0.421 12 A N 3.610 126.493 122.820 0.105 0.000 2.515 12 A HA 0.881 5.204 4.320 0.005 0.000 0.296 12 A C -0.549 177.086 177.584 0.084 0.000 1.094 12 A CA -0.754 51.330 52.037 0.079 0.000 0.718 12 A CB 1.501 20.536 19.000 0.057 0.000 1.307 12 A HN 0.627 nan 8.150 nan 0.000 0.408 13 R N 0.472 121.006 120.500 0.057 0.000 2.532 13 R HA 0.490 4.833 4.340 0.005 0.000 0.272 13 R C -2.568 173.750 176.300 0.030 0.000 1.032 13 R CA -1.718 54.407 56.100 0.040 0.000 1.089 13 R CB 0.498 30.814 30.300 0.026 0.000 1.098 13 R HN 0.416 nan 8.270 nan 0.000 0.526 14 P HA -0.025 nan 4.420 nan 0.000 0.266 14 P C 0.491 177.798 177.300 0.011 0.000 1.195 14 P CA 0.891 64.002 63.100 0.018 0.000 0.768 14 P CB 0.600 32.306 31.700 0.009 0.000 0.838 15 G N 0.891 109.697 108.800 0.009 0.000 2.241 15 G HA2 -0.196 3.767 3.960 0.005 0.000 0.244 15 G HA3 -0.196 3.767 3.960 0.005 0.000 0.244 15 G C 0.555 175.455 174.900 -0.000 0.000 0.998 15 G CA 0.191 45.292 45.100 0.002 0.000 0.621 15 G HN 0.847 nan 8.290 nan 0.000 0.519 16 A N -0.448 122.375 122.820 0.005 0.000 2.275 16 A HA 0.875 5.198 4.320 0.005 0.000 0.282 16 A C 0.698 178.279 177.584 -0.006 0.000 1.275 16 A CA 0.963 53.001 52.037 0.001 0.000 0.842 16 A CB 0.843 19.848 19.000 0.010 0.000 1.280 16 A HN 1.325 nan 8.150 nan 0.000 0.508 17 S N -2.634 113.059 115.700 -0.011 0.000 2.599 17 S HA 0.661 5.134 4.470 0.005 0.000 0.287 17 S C -1.564 173.020 174.600 -0.028 0.000 1.105 17 S CA -0.401 57.784 58.200 -0.026 0.000 0.899 17 S CB 1.607 64.788 63.200 -0.032 0.000 1.100 17 S HN 1.182 nan 8.310 nan 0.000 0.482 18 V N 2.960 122.844 119.914 -0.048 0.000 2.851 18 V HA 0.594 4.717 4.120 0.005 0.000 0.307 18 V C -1.332 174.717 176.094 -0.074 0.000 1.129 18 V CA -0.632 61.639 62.300 -0.048 0.000 0.932 18 V CB 2.202 34.003 31.823 -0.037 0.000 1.024 18 V HN 0.838 nan 8.190 nan 0.000 0.426 19 K N 6.782 127.155 120.400 -0.045 0.000 2.502 19 K HA 0.709 5.032 4.320 0.005 0.000 0.254 19 K C -0.641 175.969 176.600 0.018 0.000 0.947 19 K CA -0.606 55.661 56.287 -0.033 0.000 0.834 19 K CB 1.444 33.935 32.500 -0.015 0.000 1.112 19 K HN 0.811 nan 8.250 nan 0.000 0.427 20 M N 0.707 120.302 119.600 -0.009 0.000 2.724 20 M HA 0.591 5.074 4.480 0.005 0.000 0.310 20 M C -0.587 175.778 176.300 0.108 0.000 1.217 20 M CA -0.646 54.684 55.300 0.050 0.000 0.894 20 M CB 1.953 34.572 32.600 0.032 0.000 1.719 20 M HN 0.449 nan 8.290 nan 0.000 0.479 21 S N 0.321 116.086 115.700 0.110 0.000 2.632 21 S HA 0.791 5.264 4.470 0.005 0.000 0.289 21 S C -1.325 173.300 174.600 0.041 0.000 1.115 21 S CA -0.786 57.386 58.200 -0.047 0.000 0.889 21 S CB 1.921 64.972 63.200 -0.249 0.000 1.116 21 S HN 1.067 nan 8.310 nan 0.000 0.486 22 c N 2.610 121.171 118.600 -0.064 0.000 2.522 22 c HA 0.651 5.224 4.570 0.005 0.000 0.344 22 c C -1.000 172.990 174.090 -0.167 0.000 1.104 22 c CA -0.507 55.776 56.329 -0.078 0.000 1.317 22 c CB 0.619 43.054 42.510 -0.125 0.000 1.896 22 c HN 0.934 nan 8.230 nan 0.000 0.443 23 K N 4.249 124.552 120.400 -0.162 0.000 2.264 23 K HA 0.635 4.958 4.320 0.005 0.000 0.277 23 K C -0.137 176.361 176.600 -0.170 0.000 1.067 23 K CA 0.107 56.268 56.287 -0.209 0.000 0.900 23 K CB 1.344 33.752 32.500 -0.155 0.000 1.124 23 K HN 0.885 nan 8.250 nan 0.000 0.469 24 A N 2.876 125.541 122.820 -0.257 0.000 2.290 24 A HA 0.536 4.859 4.320 0.005 0.000 0.310 24 A C -0.399 177.067 177.584 -0.197 0.000 1.202 24 A CA -0.480 51.483 52.037 -0.124 0.000 0.837 24 A CB 0.562 19.538 19.000 -0.040 0.000 1.139 24 A HN 0.719 nan 8.150 nan 0.000 0.509 25 S N 0.941 116.608 115.700 -0.056 0.000 2.540 25 S HA 0.733 5.206 4.470 0.005 0.000 0.275 25 S C 0.343 174.975 174.600 0.053 0.000 1.123 25 S CA 0.150 58.309 58.200 -0.069 0.000 0.907 25 S CB 1.402 64.573 63.200 -0.049 0.000 1.081 25 S HN 2.584 nan 8.310 nan 0.000 0.476 26 G N 0.610 109.425 108.800 0.024 0.000 2.179 26 G HA2 -0.062 3.901 3.960 0.005 0.000 0.220 26 G HA3 -0.062 3.901 3.960 0.005 0.000 0.220 26 G C -0.352 174.668 174.900 0.200 0.000 0.990 26 G CA 0.579 45.740 45.100 0.102 0.000 0.646 26 G HN 2.081 nan 8.290 nan 0.000 0.517 27 Y N -1.745 118.547 120.300 -0.013 0.000 2.764 27 Y HA 0.772 5.325 4.550 0.004 0.000 0.331 27 Y C -0.025 175.909 175.900 0.057 0.000 1.280 27 Y CA -1.119 56.981 58.100 -0.000 0.000 1.065 27 Y CB 0.692 39.092 38.460 -0.099 0.000 1.319 27 Y HN 0.660 nan 8.280 nan 0.000 0.453 28 S N 1.985 117.794 115.700 0.181 0.000 2.498 28 S HA 0.090 4.563 4.470 0.005 0.000 0.314 28 S C 0.705 175.327 174.600 0.037 0.000 1.141 28 S CA -0.463 57.790 58.200 0.089 0.000 1.087 28 S CB -0.996 62.315 63.200 0.185 0.000 1.178 28 S HN 0.719 nan 8.310 nan 0.000 0.533 29 F N 4.659 124.387 119.950 -0.371 0.000 2.120 29 F HA -0.163 4.364 4.527 -0.001 0.000 0.300 29 F C 2.275 177.992 175.800 -0.138 0.000 1.095 29 F CA 2.006 59.782 58.000 -0.374 0.000 1.249 29 F CB -0.401 38.383 39.000 -0.361 0.000 0.995 29 F HN 0.680 nan 8.300 nan 0.000 0.480 30 T N -2.604 111.774 114.554 -0.292 0.000 3.163 30 T HA -0.013 4.340 4.350 0.005 0.000 0.260 30 T C 1.528 175.907 174.700 -0.535 0.000 1.156 30 T CA 0.923 62.740 62.100 -0.472 0.000 1.072 30 T CB -0.130 68.583 68.868 -0.259 0.000 0.937 30 T HN 0.197 nan 8.240 nan 0.000 0.528 31 S N -0.287 115.270 115.700 -0.238 0.000 2.523 31 S HA 0.318 4.791 4.470 0.005 0.000 0.217 31 S C -0.415 174.103 174.600 -0.137 0.000 0.996 31 S CA -0.546 57.559 58.200 -0.159 0.000 0.921 31 S CB 0.092 63.285 63.200 -0.012 0.000 0.829 31 S HN 0.580 nan 8.310 nan 0.000 0.495 32 Y N -0.359 119.884 120.300 -0.094 0.000 2.409 32 Y HA 0.390 4.942 4.550 0.003 0.000 0.343 32 Y C -0.536 175.403 175.900 0.064 0.000 0.973 32 Y CA -1.682 56.490 58.100 0.121 0.000 1.064 32 Y CB 0.736 39.294 38.460 0.164 0.000 1.207 32 Y HN 0.138 nan 8.280 nan 0.000 0.452 33 W N 4.410 125.996 121.300 0.477 0.000 2.343 33 W HA 0.085 4.746 4.660 0.002 0.000 0.337 33 W C -0.040 176.596 176.519 0.194 0.000 1.320 33 W CA 0.081 57.623 57.345 0.330 0.000 1.290 33 W CB 0.298 29.927 29.460 0.281 0.000 1.206 33 W HN 0.150 nan 8.180 nan 0.000 0.565 34 M N 5.219 124.980 119.600 0.269 0.000 2.113 34 M HA 0.196 4.679 4.480 0.005 0.000 0.352 34 M C -0.282 176.028 176.300 0.017 0.000 1.170 34 M CA -0.421 54.944 55.300 0.108 0.000 1.053 34 M CB 0.418 33.077 32.600 0.099 0.000 1.601 34 M HN 0.410 nan 8.290 nan 0.000 0.459 35 H N 2.107 121.061 119.070 -0.193 0.000 2.533 35 H HA 0.366 4.928 4.556 0.010 0.000 0.343 35 H C -1.335 173.740 175.328 -0.421 0.000 1.160 35 H CA -0.152 55.769 56.048 -0.211 0.000 1.218 35 H CB 1.444 30.863 29.762 -0.571 0.000 1.566 35 H HN 0.640 nan 8.280 nan 0.000 0.522 36 W N 1.349 122.544 121.300 -0.174 0.000 2.739 36 W HA 0.456 5.122 4.660 0.010 0.000 0.331 36 W C -0.932 175.511 176.519 -0.126 0.000 1.049 36 W CA -0.482 56.777 57.345 -0.143 0.000 1.234 36 W CB 1.573 30.946 29.460 -0.144 0.000 1.404 36 W HN 0.149 nan 8.180 nan 0.000 0.477 37 V N 2.979 123.065 119.914 0.287 0.000 2.656 37 V HA 0.463 4.587 4.120 0.005 0.000 0.307 37 V C -0.327 175.995 176.094 0.380 0.000 1.051 37 V CA -1.602 60.893 62.300 0.325 0.000 0.893 37 V CB 1.686 33.760 31.823 0.420 0.000 0.999 37 V HN 0.429 nan 8.190 nan 0.000 0.426 38 K N 3.327 123.874 120.400 0.245 0.000 2.159 38 K HA 0.631 4.954 4.320 0.005 0.000 0.266 38 K C -0.906 175.766 176.600 0.120 0.000 0.975 38 K CA -0.547 55.794 56.287 0.089 0.000 0.865 38 K CB 1.688 34.245 32.500 0.095 0.000 1.087 38 K HN 0.825 nan 8.250 nan 0.000 0.446 39 Q N 4.694 124.496 119.800 0.004 0.000 2.294 39 Q HA 0.231 4.574 4.340 0.005 0.000 0.264 39 Q C -1.296 174.703 176.000 -0.001 0.000 0.992 39 Q CA -0.861 54.992 55.803 0.083 0.000 0.747 39 Q CB 1.150 30.025 28.738 0.229 0.000 1.262 39 Q HN 0.657 nan 8.270 nan 0.000 0.452 40 R N 2.747 123.265 120.500 0.030 0.000 2.598 40 R HA 0.596 4.940 4.340 0.005 0.000 0.279 40 R C -2.628 173.701 176.300 0.049 0.000 0.984 40 R CA -2.109 54.008 56.100 0.029 0.000 0.999 40 R CB 0.361 30.688 30.300 0.044 0.000 1.114 40 R HN 0.346 nan 8.270 nan 0.000 0.493 41 P HA -0.062 nan 4.420 nan 0.000 0.258 41 P C 0.511 177.841 177.300 0.051 0.000 1.172 41 P CA 1.642 64.773 63.100 0.052 0.000 0.762 41 P CB 0.233 31.968 31.700 0.058 0.000 0.764 42 G N 2.902 111.730 108.800 0.046 0.000 2.225 42 G HA2 -0.281 3.682 3.960 0.005 0.000 0.267 42 G HA3 -0.281 3.682 3.960 0.005 0.000 0.267 42 G C 0.645 175.572 174.900 0.044 0.000 1.024 42 G CA -0.094 45.031 45.100 0.041 0.000 0.784 42 G HN 0.578 nan 8.290 nan 0.000 0.507 43 Q N -0.712 119.119 119.800 0.052 0.000 2.103 43 Q HA 0.407 4.750 4.340 0.005 0.000 0.219 43 Q C 1.071 177.115 176.000 0.075 0.000 0.784 43 Q CA 0.920 56.760 55.803 0.062 0.000 1.014 43 Q CB 0.887 29.665 28.738 0.067 0.000 1.183 43 Q HN 1.902 nan 8.270 nan 0.000 0.469 44 G N 1.419 110.261 108.800 0.070 0.000 2.728 44 G HA2 -0.243 3.720 3.960 0.005 0.000 0.686 44 G HA3 -0.243 3.720 3.960 0.005 0.000 0.686 44 G C -0.636 174.335 174.900 0.118 0.000 1.337 44 G CA -0.529 44.619 45.100 0.079 0.000 0.861 44 G HN 0.200 nan 8.290 nan 0.000 0.597 45 L N 1.133 122.436 121.223 0.132 0.000 2.371 45 L HA 0.510 4.853 4.340 0.005 0.000 0.272 45 L C 0.872 177.882 176.870 0.234 0.000 1.124 45 L CA -0.155 54.804 54.840 0.197 0.000 0.816 45 L CB 0.876 43.067 42.059 0.219 0.000 1.129 45 L HN 0.622 nan 8.230 nan 0.000 0.448 46 E N 1.839 122.208 120.200 0.281 0.000 2.224 46 E HA 0.109 4.462 4.350 0.005 0.000 0.265 46 E C -1.564 175.253 176.600 0.363 0.000 0.878 46 E CA -0.693 55.906 56.400 0.331 0.000 0.759 46 E CB 2.031 31.953 29.700 0.370 0.000 1.164 46 E HN 0.451 nan 8.360 nan 0.000 0.414 47 W N 5.501 126.928 121.300 0.211 0.000 2.485 47 W HA 0.204 4.869 4.660 0.009 0.000 0.315 47 W C 0.119 176.696 176.519 0.096 0.000 1.304 47 W CA -0.061 57.399 57.345 0.191 0.000 1.345 47 W CB 0.226 29.823 29.460 0.228 0.000 1.368 47 W HN 0.671 nan 8.180 nan 0.000 0.497 48 I N 4.901 125.216 120.570 -0.425 0.000 2.163 48 I HA 0.102 4.275 4.170 0.005 0.000 0.240 48 I C 1.652 177.201 176.117 -0.948 0.000 1.081 48 I CA 1.812 62.633 61.300 -0.798 0.000 1.353 48 I CB -0.646 36.950 38.000 -0.673 0.000 1.054 48 I HN 0.600 nan 8.210 nan 0.000 0.407 49 G N -0.943 107.019 108.800 -1.396 0.000 2.315 49 G HA2 0.632 4.595 3.960 0.005 0.000 0.294 49 G HA3 0.632 4.595 3.960 0.005 0.000 0.294 49 G C -2.105 172.428 174.900 -0.612 0.000 1.300 49 G CA -0.016 44.350 45.100 -1.224 0.000 0.843 49 G HN 0.379 nan 8.290 nan 0.000 0.527 50 A N -1.539 121.113 122.820 -0.279 0.000 2.587 50 A HA 0.967 5.290 4.320 0.005 0.000 0.293 50 A C -1.315 176.429 177.584 0.267 0.000 1.087 50 A CA -0.159 51.902 52.037 0.040 0.000 0.692 50 A CB 1.854 20.774 19.000 -0.133 0.000 1.291 50 A HN 2.184 nan 8.150 nan 0.000 0.407 51 V N 0.559 120.691 119.914 0.364 0.000 2.914 51 V HA 0.738 4.861 4.120 0.005 0.000 0.314 51 V C -1.791 174.270 176.094 -0.056 0.000 1.084 51 V CA -0.660 61.767 62.300 0.212 0.000 0.963 51 V CB 2.030 33.933 31.823 0.134 0.000 1.025 51 V HN 1.038 nan 8.190 nan 0.000 0.432 52 Y N 7.016 126.945 120.300 -0.619 0.000 2.388 52 Y HA 0.549 5.098 4.550 -0.001 0.000 0.328 52 Y C -2.116 173.452 175.900 -0.554 0.000 0.963 52 Y CA -2.039 55.498 58.100 -0.939 0.000 1.240 52 Y CB 2.579 40.096 38.460 -1.572 0.000 1.118 52 Y HN 0.540 nan 8.280 nan 0.000 0.484 53 P HA -0.029 nan 4.420 nan 0.000 0.226 53 P C 1.472 178.419 177.300 -0.590 0.000 1.153 53 P CA 1.357 64.070 63.100 -0.644 0.000 0.777 53 P CB 0.360 31.480 31.700 -0.966 0.000 0.794 54 G N 0.749 109.014 108.800 -0.892 0.000 2.479 54 G HA2 -0.233 3.730 3.960 0.005 0.000 0.220 54 G HA3 -0.233 3.730 3.960 0.005 0.000 0.220 54 G C 1.008 175.767 174.900 -0.234 0.000 1.115 54 G CA 1.146 45.937 45.100 -0.515 0.000 0.757 54 G HN 0.420 nan 8.290 nan 0.000 0.560 55 N N -3.967 114.618 118.700 -0.191 0.000 1.938 55 N HA 0.073 4.817 4.740 0.005 0.000 0.225 55 N C 0.625 176.057 175.510 -0.131 0.000 1.400 55 N CA 0.682 53.637 53.050 -0.157 0.000 0.772 55 N CB 0.189 38.534 38.487 -0.235 0.000 1.124 55 N HN -0.062 nan 8.380 nan 0.000 0.513 56 S N -0.799 114.822 115.700 -0.132 0.000 3.018 56 S HA -0.191 4.282 4.470 0.005 0.000 0.274 56 S C -0.260 174.322 174.600 -0.030 0.000 1.300 56 S CA 0.990 59.143 58.200 -0.078 0.000 1.179 56 S CB -1.650 61.525 63.200 -0.042 0.000 1.427 56 S HN 0.750 nan 8.310 nan 0.000 0.668 57 D N 2.060 122.439 120.400 -0.035 0.000 2.368 57 D HA 0.479 5.122 4.640 0.005 0.000 0.240 57 D C 0.676 177.072 176.300 0.160 0.000 1.169 57 D CA 1.294 55.343 54.000 0.081 0.000 0.906 57 D CB 0.814 41.704 40.800 0.151 0.000 1.187 57 D HN 0.467 nan 8.370 nan 0.000 0.435 58 T N -1.399 113.276 114.554 0.201 0.000 2.888 58 T HA 0.666 5.019 4.350 0.005 0.000 0.288 58 T C -0.618 174.131 174.700 0.082 0.000 1.063 58 T CA -1.000 61.173 62.100 0.122 0.000 1.010 58 T CB 1.474 70.233 68.868 -0.181 0.000 1.214 58 T HN 0.200 nan 8.240 nan 0.000 0.533 59 S N 0.060 115.656 115.700 -0.173 0.000 2.614 59 S HA 0.617 5.090 4.470 0.005 0.000 0.275 59 S C -2.062 172.317 174.600 -0.368 0.000 1.161 59 S CA -0.757 57.375 58.200 -0.114 0.000 0.969 59 S CB 0.466 63.682 63.200 0.028 0.000 1.059 59 S HN 0.615 nan 8.310 nan 0.000 0.482 60 Y N 2.767 123.123 120.300 0.093 0.000 2.377 60 Y HA 0.454 4.997 4.550 -0.013 0.000 0.339 60 Y C 0.700 176.664 175.900 0.107 0.000 1.011 60 Y CA -1.025 57.067 58.100 -0.013 0.000 1.093 60 Y CB 0.918 39.395 38.460 0.029 0.000 1.201 60 Y HN 0.649 nan 8.280 nan 0.000 0.455 61 N N 2.697 121.505 118.700 0.181 0.000 2.411 61 N HA -0.100 4.643 4.740 0.005 0.000 0.261 61 N C 1.008 176.737 175.510 0.365 0.000 1.248 61 N CA 0.449 53.757 53.050 0.430 0.000 0.885 61 N CB 0.871 39.667 38.487 0.516 0.000 1.062 61 N HN 0.731 nan 8.380 nan 0.000 0.471 62 Q N 3.350 123.323 119.800 0.289 0.000 2.268 62 Q HA -0.189 4.155 4.340 0.005 0.000 0.210 62 Q C 0.895 176.959 176.000 0.107 0.000 0.988 62 Q CA 1.615 57.526 55.803 0.180 0.000 0.883 62 Q CB 0.020 28.841 28.738 0.138 0.000 0.911 62 Q HN 0.634 nan 8.270 nan 0.000 0.430 63 K N -1.145 119.312 120.400 0.095 0.000 2.439 63 K HA -0.034 4.289 4.320 0.005 0.000 0.197 63 K C 0.744 177.123 176.600 -0.369 0.000 1.041 63 K CA 0.475 56.680 56.287 -0.137 0.000 0.970 63 K CB 0.178 32.548 32.500 -0.216 0.000 0.773 63 K HN 0.099 nan 8.250 nan 0.000 0.479 64 F N -0.110 119.871 119.950 0.051 0.000 2.698 64 F HA 0.214 4.742 4.527 0.002 0.000 0.304 64 F C 1.496 177.249 175.800 -0.078 0.000 1.108 64 F CA -0.390 57.613 58.000 0.005 0.000 1.263 64 F CB 0.592 39.607 39.000 0.024 0.000 1.013 64 F HN -0.265 nan 8.300 nan 0.000 0.532 65 K N 0.700 121.124 120.400 0.041 0.000 2.209 65 K HA -0.023 4.300 4.320 0.005 0.000 0.204 65 K C 2.117 178.625 176.600 -0.155 0.000 1.048 65 K CA 1.132 57.364 56.287 -0.091 0.000 0.940 65 K CB -0.518 31.973 32.500 -0.014 0.000 0.729 65 K HN 0.444 nan 8.250 nan 0.000 0.451 66 G N 0.629 109.374 108.800 -0.092 0.000 2.426 66 G HA2 -0.139 3.824 3.960 0.005 0.000 0.214 66 G HA3 -0.139 3.824 3.960 0.005 0.000 0.214 66 G C 1.663 176.509 174.900 -0.089 0.000 1.156 66 G CA 0.085 45.130 45.100 -0.091 0.000 0.802 66 G HN 0.128 nan 8.290 nan 0.000 0.534 67 K N 0.746 121.122 120.400 -0.040 0.000 2.031 67 K HA 0.194 4.517 4.320 0.005 0.000 0.205 67 K C 1.166 177.740 176.600 -0.043 0.000 1.049 67 K CA 0.812 57.103 56.287 0.007 0.000 0.939 67 K CB -0.262 32.332 32.500 0.156 0.000 0.717 67 K HN 0.296 nan 8.250 nan 0.000 0.438 68 A N 0.911 123.686 122.820 -0.076 0.000 2.355 68 A HA 0.533 4.856 4.320 0.005 0.000 0.324 68 A C -0.779 176.687 177.584 -0.198 0.000 1.117 68 A CA -0.544 51.420 52.037 -0.123 0.000 0.785 68 A CB 1.394 20.351 19.000 -0.072 0.000 1.254 68 A HN 0.037 nan 8.150 nan 0.000 0.453 69 K N 2.528 122.855 120.400 -0.121 0.000 2.613 69 K HA 0.488 4.811 4.320 0.005 0.000 0.248 69 K C -1.672 174.934 176.600 0.010 0.000 0.959 69 K CA -0.275 55.995 56.287 -0.028 0.000 0.855 69 K CB 1.042 33.501 32.500 -0.068 0.000 1.143 69 K HN 0.728 nan 8.250 nan 0.000 0.437 70 L N 3.506 124.827 121.223 0.162 0.000 2.289 70 L HA 0.503 4.846 4.340 0.005 0.000 0.285 70 L C 0.473 177.401 176.870 0.095 0.000 1.049 70 L CA -0.541 54.313 54.840 0.024 0.000 0.804 70 L CB 1.469 43.514 42.059 -0.022 0.000 1.195 70 L HN 0.736 nan 8.230 nan 0.000 0.428 71 T N -0.242 114.382 114.554 0.115 0.000 2.812 71 T HA 0.899 5.252 4.350 0.005 0.000 0.294 71 T C -0.806 174.047 174.700 0.254 0.000 1.159 71 T CA -0.844 61.338 62.100 0.137 0.000 1.008 71 T CB 2.375 71.284 68.868 0.069 0.000 1.289 71 T HN 0.735 nan 8.240 nan 0.000 0.514 72 A N 0.368 123.331 122.820 0.238 0.000 2.549 72 A HA 0.742 5.065 4.320 0.005 0.000 0.297 72 A C -1.352 176.412 177.584 0.300 0.000 1.061 72 A CA -0.807 51.438 52.037 0.346 0.000 0.690 72 A CB 1.908 21.058 19.000 0.250 0.000 1.287 72 A HN 1.009 nan 8.150 nan 0.000 0.402 73 V N 2.390 122.519 119.914 0.357 0.000 2.376 73 V HA 0.330 4.453 4.120 0.005 0.000 0.287 73 V C 1.431 177.648 176.094 0.205 0.000 1.015 73 V CA 0.382 62.816 62.300 0.223 0.000 0.834 73 V CB 0.848 32.783 31.823 0.186 0.000 1.001 73 V HN 1.239 nan 8.190 nan 0.000 0.428 74 T N 0.786 115.453 114.554 0.188 0.000 2.857 74 T HA -0.149 4.204 4.350 0.005 0.000 0.266 74 T C 2.015 176.775 174.700 0.099 0.000 1.048 74 T CA 1.656 63.892 62.100 0.227 0.000 1.139 74 T CB -0.127 68.812 68.868 0.118 0.000 0.874 74 T HN 0.735 nan 8.240 nan 0.000 0.455 75 S N 1.549 117.272 115.700 0.038 0.000 2.447 75 S HA 0.251 4.724 4.470 0.005 0.000 0.233 75 S C 2.053 176.624 174.600 -0.049 0.000 1.006 75 S CA 0.594 58.791 58.200 -0.004 0.000 0.957 75 S CB -0.618 62.579 63.200 -0.004 0.000 0.773 75 S HN 0.786 nan 8.310 nan 0.000 0.507 76 A N 0.084 122.858 122.820 -0.077 0.000 2.390 76 A HA 0.643 4.966 4.320 0.005 0.000 0.232 76 A C 1.108 178.502 177.584 -0.317 0.000 1.233 76 A CA 0.317 52.272 52.037 -0.137 0.000 0.907 76 A CB -0.363 18.593 19.000 -0.073 0.000 0.967 76 A HN 0.621 nan 8.150 nan 0.000 0.512 77 S N -0.023 115.386 115.700 -0.485 0.000 3.533 77 S HA -0.154 4.319 4.470 0.005 0.000 0.347 77 S C 0.432 174.171 174.600 -1.435 0.000 1.101 77 S CA 1.204 58.668 58.200 -1.227 0.000 1.009 77 S CB -1.953 60.797 63.200 -0.748 0.000 0.916 77 S HN 1.392 nan 8.310 nan 0.000 0.496 78 T N -1.061 112.981 114.554 -0.852 0.000 2.887 78 T HA 0.796 5.149 4.350 0.005 0.000 0.288 78 T C -0.347 174.246 174.700 -0.178 0.000 1.021 78 T CA -0.012 61.759 62.100 -0.548 0.000 1.000 78 T CB 2.017 70.633 68.868 -0.420 0.000 1.034 78 T HN 0.657 nan 8.240 nan 0.000 0.467 79 A N 2.888 125.667 122.820 -0.068 0.000 2.330 79 A HA 0.860 5.183 4.320 0.005 0.000 0.329 79 A C -1.631 175.972 177.584 0.032 0.000 1.135 79 A CA -0.821 51.359 52.037 0.240 0.000 0.817 79 A CB 0.898 20.176 19.000 0.464 0.000 1.269 79 A HN 0.877 nan 8.150 nan 0.000 0.469 80 Y N -0.524 119.926 120.300 0.251 0.000 2.553 80 Y HA 0.650 5.209 4.550 0.014 0.000 0.347 80 Y C -0.129 175.603 175.900 -0.279 0.000 1.019 80 Y CA -0.667 57.464 58.100 0.051 0.000 1.032 80 Y CB 2.514 40.973 38.460 -0.001 0.000 1.284 80 Y HN 0.756 nan 8.280 nan 0.000 0.466 81 M N 2.373 121.748 119.600 -0.374 0.000 2.204 81 M HA 0.463 4.946 4.480 0.005 0.000 0.293 81 M C -1.816 174.273 176.300 -0.352 0.000 0.994 81 M CA -0.334 54.579 55.300 -0.645 0.000 0.925 81 M CB 1.738 33.500 32.600 -1.398 0.000 1.577 81 M HN 0.770 nan 8.290 nan 0.000 0.439 82 E N 4.945 125.001 120.200 -0.240 0.000 2.133 82 E HA 0.527 4.880 4.350 0.005 0.000 0.274 82 E C -1.643 174.843 176.600 -0.189 0.000 0.930 82 E CA -0.579 55.716 56.400 -0.176 0.000 0.770 82 E CB 1.283 30.913 29.700 -0.116 0.000 1.104 82 E HN 0.788 nan 8.360 nan 0.000 0.403 83 L N 3.052 124.161 121.223 -0.190 0.000 2.334 83 L HA 0.507 4.850 4.340 0.005 0.000 0.275 83 L C 0.050 176.866 176.870 -0.091 0.000 1.036 83 L CA -0.623 54.125 54.840 -0.154 0.000 0.807 83 L CB 1.614 43.555 42.059 -0.197 0.000 1.231 83 L HN 0.561 nan 8.230 nan 0.000 0.438 84 S N -0.685 114.979 115.700 -0.060 0.000 2.595 84 S HA 0.501 4.974 4.470 0.005 0.000 0.281 84 S C -0.139 174.447 174.600 -0.024 0.000 1.117 84 S CA -0.149 58.025 58.200 -0.044 0.000 0.873 84 S CB 1.776 64.945 63.200 -0.052 0.000 1.108 84 S HN 0.872 nan 8.310 nan 0.000 0.477 85 S N 0.429 116.117 115.700 -0.019 0.000 3.356 85 S HA -0.175 4.298 4.470 0.005 0.000 0.376 85 S C 0.024 174.626 174.600 0.003 0.000 0.924 85 S CA 0.202 58.396 58.200 -0.009 0.000 1.316 85 S CB -2.447 60.745 63.200 -0.013 0.000 0.922 85 S HN 0.933 nan 8.310 nan 0.000 0.553 86 L N 1.277 122.506 121.223 0.010 0.000 2.525 86 L HA 0.297 4.640 4.340 0.005 0.000 0.278 86 L C 1.144 178.034 176.870 0.034 0.000 1.218 86 L CA 0.607 55.464 54.840 0.029 0.000 0.878 86 L CB 0.456 42.535 42.059 0.034 0.000 1.127 86 L HN 0.650 nan 8.230 nan 0.000 0.492 87 T N 0.897 115.480 114.554 0.048 0.000 2.926 87 T HA 0.149 4.502 4.350 0.005 0.000 0.289 87 T C 0.829 175.564 174.700 0.059 0.000 1.054 87 T CA -0.588 61.538 62.100 0.042 0.000 1.015 87 T CB 1.709 70.597 68.868 0.034 0.000 1.167 87 T HN 0.689 nan 8.240 nan 0.000 0.526 88 N N 0.957 119.686 118.700 0.049 0.000 2.244 88 N HA -0.075 4.669 4.740 0.005 0.000 0.183 88 N C 1.310 176.867 175.510 0.077 0.000 1.016 88 N CA 1.536 54.621 53.050 0.059 0.000 0.866 88 N CB -0.038 38.473 38.487 0.040 0.000 0.980 88 N HN 0.590 nan 8.380 nan 0.000 0.430 89 E N -0.571 119.672 120.200 0.072 0.000 2.501 89 E HA -0.139 4.215 4.350 0.005 0.000 0.203 89 E C 0.121 176.802 176.600 0.135 0.000 1.072 89 E CA 0.574 57.026 56.400 0.088 0.000 0.885 89 E CB -0.062 29.679 29.700 0.069 0.000 0.813 89 E HN 0.549 nan 8.360 nan 0.000 0.556 90 D N 0.181 120.673 120.400 0.153 0.000 2.379 90 D HA 0.028 4.671 4.640 0.005 0.000 0.208 90 D C -0.029 176.434 176.300 0.271 0.000 1.065 90 D CA 0.180 54.322 54.000 0.238 0.000 0.848 90 D CB 0.388 41.306 40.800 0.197 0.000 0.949 90 D HN -0.113 nan 8.370 nan 0.000 0.509 91 S N 0.947 116.757 115.700 0.183 0.000 2.515 91 S HA 0.500 4.973 4.470 0.005 0.000 0.285 91 S C 0.325 174.989 174.600 0.107 0.000 1.265 91 S CA -0.269 58.029 58.200 0.162 0.000 1.079 91 S CB 0.978 64.259 63.200 0.135 0.000 0.877 91 S HN 0.347 nan 8.310 nan 0.000 0.493 92 A N 2.969 125.826 122.820 0.061 0.000 2.452 92 A HA 0.556 4.879 4.320 0.005 0.000 0.294 92 A C -1.270 176.163 177.584 -0.251 0.000 1.010 92 A CA -0.805 51.149 52.037 -0.137 0.000 0.613 92 A CB 0.405 19.212 19.000 -0.323 0.000 1.363 92 A HN 0.540 nan 8.150 nan 0.000 0.463 93 V N 0.669 120.390 119.914 -0.321 0.000 2.481 93 V HA 0.540 4.663 4.120 0.005 0.000 0.286 93 V C -1.134 174.622 176.094 -0.563 0.000 1.042 93 V CA -0.108 61.998 62.300 -0.324 0.000 0.928 93 V CB 1.012 32.699 31.823 -0.226 0.000 0.986 93 V HN 0.677 nan 8.190 nan 0.000 0.462 94 Y N 3.556 123.756 120.300 -0.166 0.000 2.328 94 Y HA 0.596 5.152 4.550 0.010 0.000 0.336 94 Y C -0.442 175.385 175.900 -0.122 0.000 0.960 94 Y CA -0.635 57.452 58.100 -0.022 0.000 1.134 94 Y CB 1.305 39.843 38.460 0.130 0.000 1.166 94 Y HN 0.520 nan 8.280 nan 0.000 0.464 95 Y N 1.966 122.473 120.300 0.345 0.000 2.361 95 Y HA 0.520 5.073 4.550 0.004 0.000 0.332 95 Y C 0.525 176.361 175.900 -0.106 0.000 1.101 95 Y CA -1.272 56.944 58.100 0.193 0.000 1.137 95 Y CB 1.061 39.746 38.460 0.375 0.000 1.207 95 Y HN 0.705 nan 8.280 nan 0.000 0.463 96 c N 0.466 118.828 118.600 -0.396 0.000 2.335 96 c HA 0.968 5.541 4.570 0.005 0.000 0.363 96 c C -0.051 173.686 174.090 -0.589 0.000 1.198 96 c CA -0.677 55.060 56.329 -0.986 0.000 2.279 96 c CB 0.502 42.142 42.510 -1.449 0.000 2.334 96 c HN 0.936 nan 8.230 nan 0.000 0.559 97 S N 0.445 115.731 115.700 -0.691 0.000 2.611 97 S HA 0.662 5.135 4.470 0.005 0.000 0.268 97 S C -1.454 172.872 174.600 -0.455 0.000 1.156 97 S CA -0.803 57.006 58.200 -0.652 0.000 0.817 97 S CB 1.275 63.726 63.200 -1.249 0.000 1.122 97 S HN 1.189 nan 8.310 nan 0.000 0.466 98 R N 1.103 121.433 120.500 -0.283 0.000 2.437 98 R HA 0.508 4.851 4.340 0.005 0.000 0.310 98 R C -0.236 176.139 176.300 0.126 0.000 0.955 98 R CA -0.249 55.800 56.100 -0.084 0.000 0.851 98 R CB 1.743 31.876 30.300 -0.278 0.000 1.161 98 R HN 0.881 nan 8.270 nan 0.000 0.446 99 S N 1.805 117.749 115.700 0.407 0.000 2.558 99 S HA -0.088 4.385 4.470 0.005 0.000 0.293 99 S C 1.430 176.334 174.600 0.506 0.000 1.292 99 S CA 0.622 59.164 58.200 0.570 0.000 1.063 99 S CB 0.496 64.122 63.200 0.709 0.000 0.831 99 S HN 0.707 nan 8.310 nan 0.000 0.499 100 S N 4.744 120.727 115.700 0.471 0.000 2.515 100 S HA 0.167 4.640 4.470 0.005 0.000 0.231 100 S C 0.364 175.199 174.600 0.392 0.000 0.987 100 S CA 0.080 58.508 58.200 0.380 0.000 0.936 100 S CB -0.486 62.915 63.200 0.334 0.000 0.766 100 S HN 0.609 nan 8.310 nan 0.000 0.528 101 L N 2.412 123.833 121.223 0.330 0.000 2.342 101 L HA 0.516 4.859 4.340 0.005 0.000 0.271 101 L C -0.671 176.153 176.870 -0.077 0.000 1.008 101 L CA -1.122 53.762 54.840 0.073 0.000 0.818 101 L CB 1.561 43.480 42.059 -0.235 0.000 1.296 101 L HN 0.188 nan 8.230 nan 0.000 0.427 102 D N 1.053 121.205 120.400 -0.414 0.000 2.283 102 D HA 0.639 5.282 4.640 0.005 0.000 0.248 102 D C 0.175 176.328 176.300 -0.244 0.000 1.072 102 D CA -0.185 53.358 54.000 -0.762 0.000 0.929 102 D CB 1.872 42.095 40.800 -0.961 0.000 1.182 102 D HN 0.747 nan 8.370 nan 0.000 0.433 103 G N -0.414 108.335 108.800 -0.084 0.000 2.459 103 G HA2 -0.162 3.801 3.960 0.005 0.000 0.685 103 G HA3 -0.162 3.801 3.960 0.005 0.000 0.685 103 G C -0.526 174.312 174.900 -0.104 0.000 1.303 103 G CA -0.297 44.806 45.100 0.005 0.000 0.907 103 G HN 0.473 nan 8.290 nan 0.000 0.632 104 Y N 0.288 120.259 120.300 -0.548 0.000 2.337 104 Y HA 0.132 4.686 4.550 0.007 0.000 0.293 104 Y C 2.488 178.129 175.900 -0.432 0.000 1.123 104 Y CA 2.194 59.692 58.100 -1.003 0.000 1.201 104 Y CB -0.151 37.605 38.460 -1.172 0.000 1.011 104 Y HN 0.562 nan 8.280 nan 0.000 0.545 105 Y N -0.481 119.705 120.300 -0.190 0.000 2.519 105 Y HA 0.063 4.618 4.550 0.008 0.000 0.287 105 Y C 1.383 177.184 175.900 -0.165 0.000 1.128 105 Y CA 0.388 58.337 58.100 -0.252 0.000 1.282 105 Y CB -0.326 38.024 38.460 -0.183 0.000 1.027 105 Y HN -0.081 nan 8.280 nan 0.000 0.551 106 V N -0.291 119.633 119.914 0.016 0.000 1.959 106 V HA 0.020 4.143 4.120 0.005 0.000 0.242 106 V C 0.905 176.982 176.094 -0.028 0.000 1.613 106 V CA -0.132 62.164 62.300 -0.007 0.000 1.566 106 V CB -0.668 31.123 31.823 -0.053 0.000 1.547 106 V HN 0.300 nan 8.190 nan 0.000 0.503 107 K N 1.881 122.133 120.400 -0.246 0.000 2.103 107 K HA 0.006 4.329 4.320 0.005 0.000 0.204 107 K C 0.359 176.732 176.600 -0.378 0.000 1.052 107 K CA 1.512 57.380 56.287 -0.699 0.000 0.945 107 K CB 0.008 32.157 32.500 -0.585 0.000 0.722 107 K HN 0.713 nan 8.250 nan 0.000 0.443 108 N N 0.187 118.807 118.700 -0.134 0.000 2.904 108 N HA 0.107 4.850 4.740 0.005 0.000 0.257 108 N C -1.407 174.133 175.510 0.049 0.000 1.363 108 N CA -0.433 52.546 53.050 -0.117 0.000 0.856 108 N CB 0.621 38.983 38.487 -0.209 0.000 1.166 108 N HN 0.159 nan 8.380 nan 0.000 0.499 109 W N 1.393 122.604 121.300 -0.148 0.000 3.075 109 W HA 0.556 5.218 4.660 0.003 0.000 0.334 109 W C 0.042 176.374 176.519 -0.312 0.000 1.288 109 W CA -0.855 56.401 57.345 -0.149 0.000 1.095 109 W CB 1.114 30.559 29.460 -0.025 0.000 1.564 109 W HN 0.227 nan 8.180 nan 0.000 0.629 110 C N 0.093 118.903 119.300 -0.815 0.000 2.403 110 C HA 0.693 5.156 4.460 0.005 0.000 0.361 110 C C -0.258 174.515 174.990 -0.361 0.000 1.274 110 C CA -0.728 57.784 59.018 -0.843 0.000 2.433 110 C CB -0.384 26.916 27.740 -0.733 0.000 2.323 110 C HN 0.304 nan 8.230 nan 0.000 0.614 111 F N 0.870 120.733 119.950 -0.145 0.000 2.470 111 F HA 0.455 4.987 4.527 0.008 0.000 0.329 111 F C 0.974 176.762 175.800 -0.020 0.000 1.072 111 F CA -1.253 56.667 58.000 -0.134 0.000 0.989 111 F CB 0.712 39.461 39.000 -0.418 0.000 1.193 111 F HN 0.723 nan 8.300 nan 0.000 0.481 112 D N -0.980 119.525 120.400 0.174 0.000 2.441 112 D HA 0.228 4.872 4.640 0.005 0.000 0.210 112 D C -0.346 176.028 176.300 0.124 0.000 1.102 112 D CA 0.278 54.359 54.000 0.136 0.000 0.840 112 D CB 0.302 41.160 40.800 0.097 0.000 0.990 112 D HN 0.164 nan 8.370 nan 0.000 0.505 113 V N 0.012 119.972 119.914 0.077 0.000 3.012 113 V HA 0.482 4.605 4.120 0.005 0.000 0.307 113 V C -1.584 174.552 176.094 0.071 0.000 1.166 113 V CA -0.979 61.387 62.300 0.110 0.000 0.974 113 V CB 2.354 34.164 31.823 -0.022 0.000 1.040 113 V HN 0.022 nan 8.190 nan 0.000 0.428 114 W N 1.058 122.349 121.300 -0.015 0.000 2.761 114 W HA 0.747 5.413 4.660 0.009 0.000 0.340 114 W C 0.686 177.211 176.519 0.010 0.000 1.072 114 W CA -0.343 56.995 57.345 -0.012 0.000 1.215 114 W CB 1.795 31.240 29.460 -0.026 0.000 1.420 114 W HN 0.850 nan 8.180 nan 0.000 0.519 115 G N 1.114 110.049 108.800 0.225 0.000 2.684 115 G HA2 0.037 4.000 3.960 0.005 0.000 0.255 115 G HA3 0.037 4.000 3.960 0.005 0.000 0.255 115 G C 0.544 175.645 174.900 0.336 0.000 1.219 115 G CA -0.283 44.932 45.100 0.191 0.000 0.901 115 G HN 0.529 nan 8.290 nan 0.000 0.548 116 Q N -0.006 119.922 119.800 0.214 0.000 2.389 116 Q HA 0.193 4.536 4.340 0.005 0.000 0.204 116 Q C 0.843 176.960 176.000 0.195 0.000 0.944 116 Q CA 1.157 57.087 55.803 0.212 0.000 0.908 116 Q CB -0.302 28.501 28.738 0.110 0.000 1.002 116 Q HN 1.520 nan 8.270 nan 0.000 0.493 117 G N 0.321 109.155 108.800 0.057 0.000 2.770 117 G HA2 -0.136 3.827 3.960 0.005 0.000 0.686 117 G HA3 -0.136 3.827 3.960 0.005 0.000 0.686 117 G C -0.987 173.849 174.900 -0.107 0.000 1.180 117 G CA -0.249 44.667 45.100 -0.308 0.000 0.767 117 G HN 0.109 nan 8.290 nan 0.000 0.646 118 T N 2.317 116.842 114.554 -0.048 0.000 2.792 118 T HA 0.653 5.006 4.350 0.005 0.000 0.280 118 T C 0.618 175.365 174.700 0.078 0.000 0.990 118 T CA -0.044 62.085 62.100 0.048 0.000 0.960 118 T CB 1.305 70.247 68.868 0.124 0.000 0.939 118 T HN 0.751 nan 8.240 nan 0.000 0.439 119 T N 3.188 117.773 114.554 0.052 0.000 2.884 119 T HA 0.386 4.739 4.350 0.005 0.000 0.298 119 T C 0.002 174.782 174.700 0.134 0.000 0.998 119 T CA -0.315 61.831 62.100 0.076 0.000 1.124 119 T CB 0.523 69.413 68.868 0.036 0.000 0.931 119 T HN 0.291 nan 8.240 nan 0.000 0.531 120 V N 3.921 123.956 119.914 0.201 0.000 2.487 120 V HA 0.452 4.575 4.120 0.005 0.000 0.298 120 V C 0.131 176.329 176.094 0.173 0.000 1.028 120 V CA -0.731 61.690 62.300 0.201 0.000 0.860 120 V CB 2.038 34.033 31.823 0.287 0.000 0.991 120 V HN 0.970 nan 8.190 nan 0.000 0.427 121 T N 4.392 119.033 114.554 0.144 0.000 2.792 121 T HA 0.584 4.938 4.350 0.005 0.000 0.280 121 T C -0.493 174.312 174.700 0.176 0.000 0.990 121 T CA -0.403 61.796 62.100 0.166 0.000 0.960 121 T CB 1.621 70.592 68.868 0.172 0.000 0.939 121 T HN 0.327 nan 8.240 nan 0.000 0.439 122 V N 3.009 123.023 119.914 0.167 0.000 2.384 122 V HA 0.830 4.953 4.120 0.005 0.000 0.287 122 V C -0.050 176.122 176.094 0.130 0.000 1.020 122 V CA -0.472 61.909 62.300 0.135 0.000 0.850 122 V CB 1.424 33.310 31.823 0.105 0.000 0.987 122 V HN 0.934 nan 8.190 nan 0.000 0.436 123 S N 2.787 118.557 115.700 0.116 0.000 2.543 123 S HA 0.370 4.843 4.470 0.005 0.000 0.274 123 S C 0.406 174.990 174.600 -0.027 0.000 1.149 123 S CA -0.236 57.990 58.200 0.043 0.000 0.866 123 S CB 2.270 65.524 63.200 0.091 0.000 1.111 123 S HN 0.543 nan 8.310 nan 0.000 0.457 124 S N 1.644 117.283 115.700 -0.100 0.000 2.558 124 S HA 0.373 4.846 4.470 0.005 0.000 0.217 124 S C 0.924 175.400 174.600 -0.207 0.000 0.975 124 S CA 0.360 58.494 58.200 -0.111 0.000 0.912 124 S CB -0.231 62.917 63.200 -0.087 0.000 0.776 124 S HN 0.979 nan 8.310 nan 0.000 0.526 125 A N 1.766 124.330 122.820 -0.427 0.000 2.507 125 A HA 0.295 4.619 4.320 0.005 0.000 0.235 125 A C 0.238 177.563 177.584 -0.431 0.000 1.070 125 A CA 0.304 51.952 52.037 -0.648 0.000 0.768 125 A CB 0.182 18.318 19.000 -1.440 0.000 1.011 125 A HN 0.326 nan 8.150 nan 0.000 0.502 126 K N 0.530 120.798 120.400 -0.220 0.000 2.118 126 K HA 0.456 4.779 4.320 0.005 0.000 0.254 126 K C -0.023 176.685 176.600 0.179 0.000 0.961 126 K CA -0.255 56.033 56.287 0.001 0.000 0.876 126 K CB 1.233 33.742 32.500 0.014 0.000 1.077 126 K HN 0.650 nan 8.250 nan 0.000 0.440 127 T N 2.294 117.025 114.554 0.296 0.000 2.866 127 T HA 0.071 4.424 4.350 0.005 0.000 0.293 127 T C -0.366 174.498 174.700 0.272 0.000 1.005 127 T CA 0.362 62.677 62.100 0.358 0.000 1.162 127 T CB -0.079 68.932 68.868 0.238 0.000 0.968 127 T HN 0.508 nan 8.240 nan 0.000 0.530 128 T N 2.160 116.912 114.554 0.330 0.000 3.105 128 T HA 0.588 4.941 4.350 0.005 0.000 0.321 128 T C -0.170 174.632 174.700 0.170 0.000 1.135 128 T CA -0.811 61.416 62.100 0.213 0.000 1.053 128 T CB 1.544 70.511 68.868 0.165 0.000 1.133 128 T HN 0.752 nan 8.240 nan 0.000 0.463 129 A N 4.563 127.446 122.820 0.106 0.000 2.407 129 A HA 0.693 5.016 4.320 0.005 0.000 0.248 129 A C -2.099 175.445 177.584 -0.067 0.000 1.082 129 A CA -1.242 50.799 52.037 0.006 0.000 0.785 129 A CB -0.291 18.741 19.000 0.052 0.000 1.020 129 A HN 0.561 nan 8.150 nan 0.000 0.489 130 P HA 0.191 nan 4.420 nan 0.000 0.272 130 P C -0.509 176.717 177.300 -0.123 0.000 1.230 130 P CA -0.133 62.910 63.100 -0.094 0.000 0.788 130 P CB 0.808 32.371 31.700 -0.227 0.000 0.949 131 S N 0.157 115.766 115.700 -0.153 0.000 2.541 131 S HA 0.450 4.923 4.470 0.005 0.000 0.283 131 S C -0.123 174.140 174.600 -0.562 0.000 1.196 131 S CA -0.638 57.342 58.200 -0.366 0.000 1.062 131 S CB 1.012 63.972 63.200 -0.399 0.000 1.009 131 S HN 0.249 nan 8.310 nan 0.000 0.502 132 V N 3.621 123.149 119.914 -0.644 0.000 2.483 132 V HA 0.438 4.561 4.120 0.005 0.000 0.297 132 V C -1.647 174.173 176.094 -0.456 0.000 1.027 132 V CA -0.637 61.405 62.300 -0.431 0.000 0.855 132 V CB 0.844 32.518 31.823 -0.248 0.000 0.995 132 V HN 0.832 nan 8.190 nan 0.000 0.424 133 Y N 5.870 126.181 120.300 0.018 0.000 2.376 133 Y HA 0.587 5.140 4.550 0.005 0.000 0.340 133 Y C -2.315 173.614 175.900 0.048 0.000 0.965 133 Y CA -3.251 54.868 58.100 0.031 0.000 1.078 133 Y CB 2.122 40.605 38.460 0.038 0.000 1.193 133 Y HN 0.408 nan 8.280 nan 0.000 0.452 134 P HA 0.165 nan 4.420 nan 0.000 0.281 134 P C -1.046 176.357 177.300 0.171 0.000 1.252 134 P CA -0.250 62.954 63.100 0.173 0.000 0.778 134 P CB 1.187 32.970 31.700 0.138 0.000 0.895 135 L N 3.359 124.692 121.223 0.184 0.000 2.265 135 L HA 0.585 4.928 4.340 0.005 0.000 0.289 135 L C 0.742 177.680 176.870 0.114 0.000 1.033 135 L CA -0.612 54.312 54.840 0.140 0.000 0.814 135 L CB 0.309 42.456 42.059 0.148 0.000 1.203 135 L HN 0.437 nan 8.230 nan 0.000 0.423 136 A N 6.035 128.903 122.820 0.080 0.000 2.299 136 A HA 0.964 5.287 4.320 0.005 0.000 0.332 136 A C -2.327 175.281 177.584 0.039 0.000 1.131 136 A CA -1.344 50.728 52.037 0.057 0.000 0.844 136 A CB 0.314 19.344 19.000 0.050 0.000 1.251 136 A HN 0.555 nan 8.150 nan 0.000 0.486 137 P HA 0.146 nan 4.420 nan 0.000 0.269 137 P C -0.161 177.149 177.300 0.017 0.000 1.217 137 P CA -0.141 62.970 63.100 0.018 0.000 0.783 137 P CB 0.162 31.868 31.700 0.010 0.000 0.898 138 V N 1.565 121.487 119.914 0.013 0.000 2.681 138 V HA -0.141 3.983 4.120 0.005 0.000 0.306 138 V C 1.389 177.488 176.094 0.009 0.000 1.077 138 V CA 0.034 62.340 62.300 0.010 0.000 1.224 138 V CB -0.605 31.222 31.823 0.007 0.000 0.879 138 V HN 0.910 nan 8.190 nan 0.000 0.494 139 C N 6.012 125.317 119.300 0.008 0.000 2.648 139 C HA 0.574 5.037 4.460 0.005 0.000 0.415 139 C C 1.678 176.672 174.990 0.006 0.000 1.366 139 C CA 0.170 59.193 59.018 0.008 0.000 1.756 139 C CB -1.020 26.725 27.740 0.008 0.000 2.549 139 C HN 1.708 nan 8.230 nan 0.000 0.597 140 G N 4.140 112.943 108.800 0.006 0.000 2.363 140 G HA2 -0.217 3.746 3.960 0.005 0.000 0.238 140 G HA3 -0.217 3.746 3.960 0.005 0.000 0.238 140 G C 0.046 174.948 174.900 0.003 0.000 1.062 140 G CA 0.444 45.546 45.100 0.004 0.000 0.629 140 G HN 0.829 nan 8.290 nan 0.000 0.514 141 D N 2.032 122.434 120.400 0.004 0.000 2.540 141 D HA 0.383 5.026 4.640 0.005 0.000 0.237 141 D C 0.466 176.767 176.300 0.002 0.000 1.181 141 D CA 1.418 55.420 54.000 0.003 0.000 1.119 141 D CB 0.280 41.082 40.800 0.003 0.000 1.119 141 D HN 0.383 nan 8.370 nan 0.000 0.498 142 T N -0.439 114.116 114.554 0.002 0.000 2.934 142 T HA 0.381 4.734 4.350 0.005 0.000 0.328 142 T C 0.713 175.413 174.700 -0.001 0.000 1.068 142 T CA -0.552 61.548 62.100 0.000 0.000 1.018 142 T CB 0.512 69.380 68.868 0.000 0.000 1.009 142 T HN 0.176 nan 8.240 nan 0.000 0.471 143 T N 1.221 115.774 114.554 -0.002 0.000 3.100 143 T HA 0.371 4.724 4.350 0.005 0.000 0.255 143 T C 1.221 175.920 174.700 -0.002 0.000 0.893 143 T CA 0.192 62.291 62.100 -0.001 0.000 0.882 143 T CB -0.245 68.623 68.868 -0.000 0.000 1.266 143 T HN 0.730 nan 8.240 nan 0.000 0.528 144 G N 1.578 110.376 108.800 -0.004 0.000 2.588 144 G HA2 0.405 4.368 3.960 0.005 0.000 0.278 144 G HA3 0.405 4.368 3.960 0.005 0.000 0.278 144 G C 0.978 175.874 174.900 -0.007 0.000 1.307 144 G CA 0.229 45.326 45.100 -0.005 0.000 1.016 144 G HN 0.390 nan 8.290 nan 0.000 0.503 145 S N -2.120 113.575 115.700 -0.008 0.000 2.517 145 S HA 0.262 4.735 4.470 0.005 0.000 0.214 145 S C 0.910 175.501 174.600 -0.014 0.000 0.991 145 S CA 0.639 58.833 58.200 -0.009 0.000 0.906 145 S CB -0.142 63.053 63.200 -0.008 0.000 0.789 145 S HN 1.119 nan 8.310 nan 0.000 0.513 146 S N -0.375 115.315 115.700 -0.016 0.000 2.627 146 S HA 0.826 5.299 4.470 0.005 0.000 0.283 146 S C -1.132 173.453 174.600 -0.024 0.000 1.127 146 S CA -0.730 57.456 58.200 -0.024 0.000 0.863 146 S CB 1.793 64.976 63.200 -0.028 0.000 1.121 146 S HN 0.289 nan 8.310 nan 0.000 0.479 147 V N 0.972 120.864 119.914 -0.035 0.000 2.925 147 V HA 0.833 4.956 4.120 0.005 0.000 0.311 147 V C -0.592 175.468 176.094 -0.056 0.000 1.104 147 V CA -0.049 62.230 62.300 -0.035 0.000 0.954 147 V CB 2.375 34.180 31.823 -0.029 0.000 1.022 147 V HN 1.266 nan 8.190 nan 0.000 0.427 148 T N 6.020 120.546 114.554 -0.047 0.000 2.841 148 T HA 0.779 5.132 4.350 0.005 0.000 0.283 148 T C -1.013 173.649 174.700 -0.064 0.000 1.000 148 T CA -0.396 61.663 62.100 -0.070 0.000 0.977 148 T CB 0.995 69.841 68.868 -0.038 0.000 0.979 148 T HN 0.510 nan 8.240 nan 0.000 0.446 149 L N 2.779 123.927 121.223 -0.126 0.000 2.279 149 L HA 0.972 5.315 4.340 0.005 0.000 0.262 149 L C 0.630 177.473 176.870 -0.045 0.000 1.019 149 L CA -1.320 53.475 54.840 -0.075 0.000 0.823 149 L CB 2.200 44.196 42.059 -0.104 0.000 1.358 149 L HN 0.877 nan 8.230 nan 0.000 0.432 150 G N -0.924 107.966 108.800 0.151 0.000 2.660 150 G HA2 0.573 4.536 3.960 0.005 0.000 0.294 150 G HA3 0.573 4.536 3.960 0.005 0.000 0.294 150 G C -2.187 173.011 174.900 0.496 0.000 1.369 150 G CA -0.387 44.909 45.100 0.328 0.000 0.912 150 G HN 0.618 nan 8.290 nan 0.000 0.479 151 c N 1.304 120.207 118.600 0.505 0.000 2.498 151 c HA 0.801 5.374 4.570 0.005 0.000 0.316 151 c C -0.491 173.713 174.090 0.191 0.000 1.209 151 c CA -0.669 55.813 56.329 0.254 0.000 1.518 151 c CB 0.496 42.989 42.510 -0.027 0.000 2.147 151 c HN 0.727 nan 8.230 nan 0.000 0.483 152 L N 6.335 127.653 121.223 0.159 0.000 2.349 152 L HA 0.754 5.097 4.340 0.005 0.000 0.278 152 L C -1.230 175.701 176.870 0.102 0.000 0.996 152 L CA -0.274 54.669 54.840 0.172 0.000 0.825 152 L CB 1.594 43.798 42.059 0.241 0.000 1.243 152 L HN 0.484 nan 8.230 nan 0.000 0.412 153 V N 5.566 125.536 119.914 0.092 0.000 2.407 153 V HA 0.484 4.607 4.120 0.005 0.000 0.291 153 V C -0.373 175.818 176.094 0.162 0.000 1.018 153 V CA -0.630 61.690 62.300 0.033 0.000 0.842 153 V CB 1.885 33.706 31.823 -0.003 0.000 0.996 153 V HN 0.667 nan 8.190 nan 0.000 0.426 154 K N 2.936 123.413 120.400 0.128 0.000 2.482 154 K HA 0.614 4.937 4.320 0.005 0.000 0.251 154 K C 0.254 176.953 176.600 0.164 0.000 0.936 154 K CA 0.066 56.460 56.287 0.179 0.000 0.791 154 K CB 1.854 34.472 32.500 0.196 0.000 1.213 154 K HN 1.019 nan 8.250 nan 0.000 0.428 155 G N 3.570 112.456 108.800 0.142 0.000 2.370 155 G HA2 -0.244 3.719 3.960 0.005 0.000 0.268 155 G HA3 -0.244 3.719 3.960 0.005 0.000 0.268 155 G C -1.005 173.971 174.900 0.127 0.000 1.122 155 G CA 0.595 45.745 45.100 0.084 0.000 0.963 155 G HN 0.612 nan 8.290 nan 0.000 0.500 156 Y N -1.880 118.468 120.300 0.080 0.000 2.602 156 Y HA 0.896 5.449 4.550 0.005 0.000 0.342 156 Y C -0.655 175.432 175.900 0.311 0.000 1.029 156 Y CA -3.000 55.112 58.100 0.020 0.000 1.080 156 Y CB 1.685 39.979 38.460 -0.276 0.000 1.284 156 Y HN 0.545 nan 8.280 nan 0.000 0.485 157 F N 3.284 123.402 119.950 0.279 0.000 2.654 157 F HA 0.640 5.170 4.527 0.004 0.000 0.314 157 F C -3.037 173.032 175.800 0.449 0.000 1.116 157 F CA -1.903 56.313 58.000 0.361 0.000 1.017 157 F CB 2.408 41.527 39.000 0.199 0.000 1.285 157 F HN 0.463 nan 8.300 nan 0.000 0.448 158 P HA 0.261 nan 4.420 nan 0.000 0.310 158 P C -1.045 176.143 177.300 -0.186 0.000 1.309 158 P CA -0.308 62.242 63.100 -0.916 0.000 0.769 158 P CB 1.203 32.267 31.700 -1.059 0.000 1.327 159 E N 0.200 120.155 120.200 -0.410 0.000 2.408 159 E HA 0.182 4.535 4.350 0.005 0.000 0.259 159 E C -1.693 174.828 176.600 -0.132 0.000 1.110 159 E CA -0.735 55.515 56.400 -0.250 0.000 0.929 159 E CB -0.284 29.169 29.700 -0.412 0.000 0.971 159 E HN 0.451 nan 8.360 nan 0.000 0.438 160 P HA 0.421 nan 4.420 nan 0.000 0.309 160 P C -1.014 176.273 177.300 -0.021 0.000 1.302 160 P CA -0.643 62.434 63.100 -0.038 0.000 0.835 160 P CB 1.400 33.062 31.700 -0.063 0.000 1.324 161 V N -0.258 119.597 119.914 -0.097 0.000 2.789 161 V HA 0.526 4.649 4.120 0.005 0.000 0.311 161 V C -0.164 175.850 176.094 -0.134 0.000 1.073 161 V CA -0.353 61.833 62.300 -0.190 0.000 0.921 161 V CB 2.190 33.713 31.823 -0.500 0.000 1.009 161 V HN 0.892 nan 8.190 nan 0.000 0.426 162 T N 3.196 117.675 114.554 -0.125 0.000 2.856 162 T HA 0.791 5.144 4.350 0.005 0.000 0.283 162 T C -0.907 173.712 174.700 -0.135 0.000 1.008 162 T CA -0.596 61.440 62.100 -0.106 0.000 0.997 162 T CB 1.682 70.499 68.868 -0.085 0.000 0.992 162 T HN 0.554 nan 8.240 nan 0.000 0.454 163 L N 2.982 124.123 121.223 -0.137 0.000 2.365 163 L HA 0.806 5.149 4.340 0.005 0.000 0.273 163 L C -0.316 176.429 176.870 -0.209 0.000 1.000 163 L CA -0.304 54.411 54.840 -0.208 0.000 0.819 163 L CB 2.095 44.027 42.059 -0.211 0.000 1.284 163 L HN 1.171 nan 8.230 nan 0.000 0.418 164 T N -0.920 113.463 114.554 -0.284 0.000 2.883 164 T HA 0.560 4.913 4.350 0.005 0.000 0.296 164 T C -1.359 173.095 174.700 -0.409 0.000 1.117 164 T CA -0.655 61.308 62.100 -0.229 0.000 1.006 164 T CB 1.097 69.912 68.868 -0.087 0.000 1.191 164 T HN 0.500 nan 8.240 nan 0.000 0.508 165 W N 0.936 122.223 121.300 -0.022 0.000 2.433 165 W HA 0.560 5.223 4.660 0.005 0.000 0.315 165 W C 0.229 176.737 176.519 -0.017 0.000 1.087 165 W CA -0.308 57.026 57.345 -0.017 0.000 1.205 165 W CB 0.552 30.001 29.460 -0.020 0.000 1.288 165 W HN 0.782 nan 8.180 nan 0.000 0.504 166 N N 1.943 120.759 118.700 0.193 0.000 2.725 166 N HA -0.245 4.498 4.740 0.005 0.000 0.251 166 N C 0.194 175.740 175.510 0.059 0.000 1.031 166 N CA 1.559 54.676 53.050 0.111 0.000 0.720 166 N CB -1.614 36.942 38.487 0.116 0.000 0.930 166 N HN 0.549 nan 8.380 nan 0.000 0.543 167 S N -2.799 112.916 115.700 0.024 0.000 3.521 167 S HA -0.167 4.306 4.470 0.005 0.000 0.328 167 S C 1.385 175.991 174.600 0.010 0.000 1.165 167 S CA 1.867 60.067 58.200 0.001 0.000 0.941 167 S CB -1.464 61.736 63.200 -0.001 0.000 0.951 167 S HN 1.578 nan 8.310 nan 0.000 0.539 168 G N -0.560 108.258 108.800 0.030 0.000 2.232 168 G HA2 -0.310 3.653 3.960 0.005 0.000 0.226 168 G HA3 -0.310 3.653 3.960 0.005 0.000 0.226 168 G C 0.821 175.746 174.900 0.043 0.000 0.996 168 G CA 0.670 45.789 45.100 0.032 0.000 0.626 168 G HN 1.569 nan 8.290 nan 0.000 0.509 169 S N -0.576 115.151 115.700 0.044 0.000 2.527 169 S HA 0.414 4.887 4.470 0.005 0.000 0.222 169 S C 0.966 175.589 174.600 0.039 0.000 0.985 169 S CA 0.492 58.713 58.200 0.034 0.000 0.921 169 S CB 0.382 63.598 63.200 0.027 0.000 0.772 169 S HN 0.695 nan 8.310 nan 0.000 0.529 170 L N 2.870 124.134 121.223 0.068 0.000 2.313 170 L HA 0.432 4.775 4.340 0.005 0.000 0.273 170 L C 0.287 177.200 176.870 0.071 0.000 1.028 170 L CA -0.116 54.759 54.840 0.057 0.000 0.871 170 L CB 1.301 43.411 42.059 0.085 0.000 1.242 170 L HN 0.459 nan 8.230 nan 0.000 0.434 171 S N -0.083 115.633 115.700 0.027 0.000 2.649 171 S HA 0.121 4.594 4.470 0.005 0.000 0.246 171 S C 0.456 175.046 174.600 -0.016 0.000 1.057 171 S CA -0.031 58.188 58.200 0.031 0.000 1.051 171 S CB 0.471 63.688 63.200 0.029 0.000 1.018 171 S HN 0.546 nan 8.310 nan 0.000 0.569 172 S N 0.098 115.771 115.700 -0.044 0.000 2.578 172 S HA 0.726 5.199 4.470 0.005 0.000 0.301 172 S C 0.960 175.484 174.600 -0.126 0.000 1.091 172 S CA 0.049 58.204 58.200 -0.074 0.000 1.032 172 S CB 1.083 64.254 63.200 -0.050 0.000 1.064 172 S HN 1.540 nan 8.310 nan 0.000 0.508 173 G N 0.151 108.847 108.800 -0.174 0.000 2.157 173 G HA2 -0.193 3.770 3.960 0.005 0.000 0.248 173 G HA3 -0.193 3.770 3.960 0.005 0.000 0.248 173 G C -0.110 174.549 174.900 -0.401 0.000 0.979 173 G CA 0.015 44.965 45.100 -0.250 0.000 0.650 173 G HN 1.195 nan 8.290 nan 0.000 0.529 174 V N 0.670 120.363 119.914 -0.368 0.000 2.532 174 V HA 0.723 4.846 4.120 0.005 0.000 0.295 174 V C 0.186 175.988 176.094 -0.487 0.000 1.041 174 V CA -0.633 61.466 62.300 -0.335 0.000 0.926 174 V CB 1.530 33.312 31.823 -0.068 0.000 0.992 174 V HN 0.433 nan 8.190 nan 0.000 0.457 175 H N 0.733 119.766 119.070 -0.062 0.000 2.717 175 H HA 0.664 5.223 4.556 0.005 0.000 0.366 175 H C -0.659 174.528 175.328 -0.235 0.000 1.132 175 H CA -0.608 55.310 56.048 -0.216 0.000 1.180 175 H CB 1.999 31.522 29.762 -0.398 0.000 1.678 175 H HN 0.597 nan 8.280 nan 0.000 0.537 176 T N 3.049 117.499 114.554 -0.175 0.000 2.812 176 T HA 0.331 4.684 4.350 0.005 0.000 0.282 176 T C -0.656 173.885 174.700 -0.266 0.000 0.990 176 T CA -0.742 61.289 62.100 -0.115 0.000 0.960 176 T CB 0.406 69.288 68.868 0.023 0.000 0.948 176 T HN 0.229 nan 8.240 nan 0.000 0.438 177 F N 2.921 122.948 119.950 0.128 0.000 2.375 177 F HA 0.425 4.955 4.527 0.005 0.000 0.333 177 F C -1.816 174.040 175.800 0.093 0.000 1.104 177 F CA -2.518 55.541 58.000 0.100 0.000 1.149 177 F CB 0.027 39.084 39.000 0.095 0.000 1.190 177 F HN 0.296 nan 8.300 nan 0.000 0.533 178 P HA 0.068 nan 4.420 nan 0.000 0.265 178 P C -0.703 176.718 177.300 0.201 0.000 1.193 178 P CA -0.073 63.130 63.100 0.171 0.000 0.765 178 P CB 0.378 32.165 31.700 0.144 0.000 0.823 179 A N 3.234 126.164 122.820 0.184 0.000 2.555 179 A HA 0.346 4.669 4.320 0.005 0.000 0.233 179 A C 0.413 178.130 177.584 0.222 0.000 1.060 179 A CA 0.180 52.349 52.037 0.221 0.000 0.759 179 A CB -0.348 18.769 19.000 0.194 0.000 0.995 179 A HN 0.488 nan 8.150 nan 0.000 0.506 180 V N 0.872 120.915 119.914 0.216 0.000 3.074 180 V HA 0.709 4.832 4.120 0.005 0.000 0.314 180 V C -0.194 175.963 176.094 0.104 0.000 1.117 180 V CA -1.172 61.232 62.300 0.173 0.000 1.014 180 V CB 1.628 33.511 31.823 0.100 0.000 1.057 180 V HN 0.757 nan 8.190 nan 0.000 0.438 181 L N 2.875 124.092 121.223 -0.009 0.000 2.313 181 L HA 0.429 4.772 4.340 0.005 0.000 0.282 181 L C 0.098 176.906 176.870 -0.102 0.000 1.092 181 L CA 0.115 54.850 54.840 -0.175 0.000 0.831 181 L CB 0.820 42.754 42.059 -0.209 0.000 1.159 181 L HN 0.762 nan 8.230 nan 0.000 0.442 182 Q N 3.391 123.121 119.800 -0.116 0.000 2.348 182 Q HA 0.413 4.756 4.340 0.005 0.000 0.265 182 Q C 0.505 176.440 176.000 -0.108 0.000 0.998 182 Q CA -0.263 55.492 55.803 -0.080 0.000 0.831 182 Q CB 1.933 30.644 28.738 -0.045 0.000 1.251 182 Q HN 0.881 nan 8.270 nan 0.000 0.456 183 S N 1.828 117.471 115.700 -0.095 0.000 3.938 183 S HA -0.343 4.130 4.470 0.005 0.000 0.624 183 S C 0.921 175.428 174.600 -0.155 0.000 2.186 183 S CA 1.335 59.474 58.200 -0.102 0.000 4.144 183 S CB -1.124 62.028 63.200 -0.081 0.000 0.230 183 S HN 0.758 nan 8.310 nan 0.000 0.755 184 D N 1.892 122.191 120.400 -0.167 0.000 2.158 184 D HA 0.120 4.763 4.640 0.005 0.000 0.197 184 D C 0.927 177.044 176.300 -0.305 0.000 0.995 184 D CA 1.751 55.605 54.000 -0.242 0.000 0.846 184 D CB -0.361 40.303 40.800 -0.226 0.000 0.941 184 D HN 0.477 nan 8.370 nan 0.000 0.456 185 L N -0.622 120.449 121.223 -0.254 0.000 2.319 185 L HA 0.341 4.684 4.340 0.005 0.000 0.267 185 L C -0.483 176.165 176.870 -0.370 0.000 1.011 185 L CA -1.074 53.628 54.840 -0.230 0.000 0.818 185 L CB 1.302 43.305 42.059 -0.092 0.000 1.316 185 L HN -0.163 nan 8.230 nan 0.000 0.432 186 Y N -0.092 120.034 120.300 -0.291 0.000 2.335 186 Y HA 0.497 5.050 4.550 0.004 0.000 0.323 186 Y C 0.620 176.281 175.900 -0.400 0.000 1.224 186 Y CA -0.232 57.586 58.100 -0.471 0.000 1.241 186 Y CB 1.802 39.669 38.460 -0.988 0.000 1.235 186 Y HN 0.466 nan 8.280 nan 0.000 0.492 187 T N 3.814 118.397 114.554 0.048 0.000 2.923 187 T HA 0.679 5.032 4.350 0.005 0.000 0.311 187 T C -1.756 173.093 174.700 0.248 0.000 1.183 187 T CA -0.719 61.492 62.100 0.185 0.000 1.020 187 T CB 0.894 69.842 68.868 0.134 0.000 1.165 187 T HN 0.765 nan 8.240 nan 0.000 0.482 188 L N 2.474 123.877 121.223 0.300 0.000 2.409 188 L HA 0.958 5.301 4.340 0.005 0.000 0.255 188 L C -1.471 175.540 176.870 0.236 0.000 1.027 188 L CA -0.648 54.355 54.840 0.272 0.000 0.834 188 L CB 2.176 44.413 42.059 0.297 0.000 1.426 188 L HN 0.895 nan 8.230 nan 0.000 0.411 189 S N 0.771 116.642 115.700 0.286 0.000 2.556 189 S HA 0.754 5.227 4.470 0.005 0.000 0.271 189 S C -1.022 173.847 174.600 0.449 0.000 1.135 189 S CA -0.690 57.694 58.200 0.307 0.000 0.858 189 S CB 1.643 64.986 63.200 0.237 0.000 1.114 189 S HN 0.779 nan 8.310 nan 0.000 0.468 190 S N 0.799 116.752 115.700 0.422 0.000 2.541 190 S HA 0.822 5.295 4.470 0.005 0.000 0.280 190 S C -0.706 174.244 174.600 0.584 0.000 1.112 190 S CA -0.348 58.148 58.200 0.494 0.000 0.925 190 S CB 1.475 64.940 63.200 0.441 0.000 1.067 190 S HN 1.333 nan 8.310 nan 0.000 0.479 191 S N 2.158 118.127 115.700 0.448 0.000 2.607 191 S HA 0.887 5.360 4.470 0.005 0.000 0.303 191 S C -0.854 173.632 174.600 -0.190 0.000 1.086 191 S CA -0.602 57.713 58.200 0.192 0.000 0.995 191 S CB 1.315 64.668 63.200 0.255 0.000 1.084 191 S HN 1.255 nan 8.310 nan 0.000 0.507 192 V N 0.048 119.673 119.914 -0.482 0.000 2.569 192 V HA 0.586 4.709 4.120 0.005 0.000 0.301 192 V C -0.218 175.654 176.094 -0.371 0.000 1.044 192 V CA -0.654 61.271 62.300 -0.625 0.000 0.874 192 V CB 0.899 32.083 31.823 -1.066 0.000 1.002 192 V HN 0.908 nan 8.190 nan 0.000 0.424 193 T N 3.800 118.196 114.554 -0.264 0.000 2.845 193 T HA 0.714 5.067 4.350 0.005 0.000 0.288 193 T C -0.499 174.102 174.700 -0.165 0.000 0.980 193 T CA -0.230 61.770 62.100 -0.167 0.000 1.071 193 T CB 1.602 70.409 68.868 -0.103 0.000 0.941 193 T HN 0.706 nan 8.240 nan 0.000 0.487 194 V N 3.064 122.902 119.914 -0.126 0.000 3.012 194 V HA 0.503 4.626 4.120 0.005 0.000 0.307 194 V C 0.105 176.158 176.094 -0.068 0.000 1.166 194 V CA -0.997 61.240 62.300 -0.104 0.000 0.974 194 V CB 2.646 34.394 31.823 -0.124 0.000 1.040 194 V HN 1.095 nan 8.190 nan 0.000 0.428 195 T N 1.281 115.804 114.554 -0.051 0.000 2.902 195 T HA 0.062 4.415 4.350 0.005 0.000 0.301 195 T C 1.414 176.096 174.700 -0.031 0.000 1.012 195 T CA 0.541 62.619 62.100 -0.036 0.000 1.151 195 T CB 1.009 69.861 68.868 -0.027 0.000 0.946 195 T HN 1.326 nan 8.240 nan 0.000 0.542 196 S N 1.971 117.656 115.700 -0.025 0.000 2.571 196 S HA -0.134 4.339 4.470 0.005 0.000 0.245 196 S C 1.764 176.355 174.600 -0.015 0.000 0.976 196 S CA 0.846 59.034 58.200 -0.020 0.000 0.954 196 S CB -0.938 62.253 63.200 -0.015 0.000 0.756 196 S HN 0.994 nan 8.310 nan 0.000 0.535 197 S N -0.537 115.155 115.700 -0.015 0.000 2.503 197 S HA 0.067 4.540 4.470 0.005 0.000 0.215 197 S C 1.582 176.175 174.600 -0.011 0.000 1.003 197 S CA 0.411 58.605 58.200 -0.011 0.000 0.910 197 S CB -0.673 62.522 63.200 -0.009 0.000 0.790 197 S HN 0.500 nan 8.310 nan 0.000 0.514 198 T N 2.536 117.080 114.554 -0.016 0.000 2.614 198 T HA -0.032 4.321 4.350 0.005 0.000 0.263 198 T C 0.854 175.547 174.700 -0.012 0.000 1.055 198 T CA 1.660 63.750 62.100 -0.017 0.000 1.162 198 T CB -0.282 68.570 68.868 -0.027 0.000 0.863 198 T HN 0.729 nan 8.240 nan 0.000 0.414 199 R N 2.031 122.521 120.500 -0.016 0.000 2.670 199 R HA 0.454 4.797 4.340 0.005 0.000 0.289 199 R C -2.835 173.461 176.300 -0.006 0.000 0.965 199 R CA -1.715 54.380 56.100 -0.009 0.000 0.899 199 R CB 0.919 31.214 30.300 -0.008 0.000 1.173 199 R HN -0.064 nan 8.270 nan 0.000 0.456 200 P HA 0.071 nan 4.420 nan 0.000 0.257 200 P C 0.369 177.674 177.300 0.008 0.000 1.325 200 P CA 0.129 63.234 63.100 0.008 0.000 0.850 200 P CB 0.648 32.355 31.700 0.011 0.000 1.324 201 S N -0.364 115.338 115.700 0.004 0.000 2.355 201 S HA -0.099 4.374 4.470 0.005 0.000 0.222 201 S C 0.986 175.590 174.600 0.006 0.000 1.031 201 S CA 0.906 59.109 58.200 0.004 0.000 0.993 201 S CB -0.305 62.895 63.200 0.001 0.000 0.859 201 S HN 0.237 nan 8.310 nan 0.000 0.453 202 Q N 0.774 120.577 119.800 0.006 0.000 2.195 202 Q HA 0.524 4.867 4.340 0.005 0.000 0.250 202 Q C -0.731 175.280 176.000 0.018 0.000 0.988 202 Q CA -0.532 55.277 55.803 0.010 0.000 0.911 202 Q CB 1.507 30.250 28.738 0.007 0.000 1.258 202 Q HN 0.307 nan 8.270 nan 0.000 0.475 203 S N 1.045 116.760 115.700 0.025 0.000 2.475 203 S HA 0.417 4.890 4.470 0.005 0.000 0.281 203 S C -0.540 174.092 174.600 0.054 0.000 1.198 203 S CA -0.625 57.597 58.200 0.037 0.000 1.063 203 S CB 0.241 63.463 63.200 0.036 0.000 0.972 203 S HN 0.401 nan 8.310 nan 0.000 0.486 204 I N 4.855 125.470 120.570 0.074 0.000 2.362 204 I HA 0.309 4.482 4.170 0.005 0.000 0.289 204 I C 0.014 176.246 176.117 0.192 0.000 0.994 204 I CA -0.415 60.961 61.300 0.126 0.000 1.158 204 I CB 1.438 39.497 38.000 0.098 0.000 1.315 204 I HN 0.539 nan 8.210 nan 0.000 0.451 205 T N 4.683 119.366 114.554 0.215 0.000 2.829 205 T HA 0.245 4.598 4.350 0.005 0.000 0.280 205 T C -0.436 174.331 174.700 0.112 0.000 0.999 205 T CA -0.334 61.859 62.100 0.155 0.000 0.983 205 T CB 2.028 70.935 68.868 0.065 0.000 0.968 205 T HN 0.682 nan 8.240 nan 0.000 0.446 206 c N 3.759 122.320 118.600 -0.065 0.000 2.388 206 c HA 0.544 5.117 4.570 0.005 0.000 0.362 206 c C -0.103 173.797 174.090 -0.317 0.000 1.266 206 c CA -0.649 55.400 56.329 -0.467 0.000 2.028 206 c CB -1.156 41.055 42.510 -0.499 0.000 2.440 206 c HN 0.951 nan 8.230 nan 0.000 0.547 207 N N 3.722 122.195 118.700 -0.379 0.000 2.524 207 N HA 0.532 5.275 4.740 0.005 0.000 0.261 207 N C -1.392 173.966 175.510 -0.255 0.000 0.998 207 N CA -0.439 52.467 53.050 -0.240 0.000 0.915 207 N CB 1.791 40.173 38.487 -0.176 0.000 1.187 207 N HN 0.441 nan 8.380 nan 0.000 0.507 208 V N 1.534 121.322 119.914 -0.210 0.000 2.448 208 V HA 0.816 4.939 4.120 0.005 0.000 0.295 208 V C -0.422 175.584 176.094 -0.147 0.000 1.025 208 V CA -0.601 61.579 62.300 -0.200 0.000 0.859 208 V CB 1.417 33.111 31.823 -0.215 0.000 0.988 208 V HN 0.730 nan 8.190 nan 0.000 0.431 209 A N 3.584 126.325 122.820 -0.132 0.000 2.365 209 A HA 0.760 5.084 4.320 0.005 0.000 0.318 209 A C -0.877 176.670 177.584 -0.062 0.000 1.091 209 A CA -0.513 51.472 52.037 -0.088 0.000 0.763 209 A CB 1.167 20.118 19.000 -0.082 0.000 1.248 209 A HN 0.962 nan 8.150 nan 0.000 0.442 210 H N 4.139 123.116 119.070 -0.155 0.000 2.970 210 H HA 0.342 4.901 4.556 0.005 0.000 0.315 210 H C -2.513 172.758 175.328 -0.095 0.000 0.992 210 H CA -1.824 54.128 56.048 -0.161 0.000 1.363 210 H CB 2.289 31.946 29.762 -0.174 0.000 1.532 210 H HN 0.389 nan 8.280 nan 0.000 0.514 211 P HA 0.055 nan 4.420 nan 0.000 0.230 211 P C 1.352 178.470 177.300 -0.302 0.000 1.168 211 P CA 0.857 63.817 63.100 -0.233 0.000 0.793 211 P CB 0.258 31.860 31.700 -0.163 0.000 0.851 212 A N 0.706 123.201 122.820 -0.542 0.000 2.024 212 A HA -0.176 4.147 4.320 0.005 0.000 0.220 212 A C 2.202 179.653 177.584 -0.221 0.000 1.164 212 A CA 2.396 54.197 52.037 -0.394 0.000 0.643 212 A CB -1.323 17.424 19.000 -0.422 0.000 0.806 212 A HN 0.374 nan 8.150 nan 0.000 0.451 213 S N -3.628 111.943 115.700 -0.215 0.000 2.559 213 S HA 0.307 4.780 4.470 0.005 0.000 0.226 213 S C 0.652 175.266 174.600 0.023 0.000 1.000 213 S CA 0.937 59.166 58.200 0.048 0.000 0.948 213 S CB 0.013 63.392 63.200 0.298 0.000 0.870 213 S HN 0.793 nan 8.310 nan 0.000 0.497 214 S N 1.073 116.751 115.700 -0.036 0.000 3.482 214 S HA -0.122 4.351 4.470 0.005 0.000 0.294 214 S C 0.272 174.868 174.600 -0.007 0.000 1.244 214 S CA 0.941 59.126 58.200 -0.026 0.000 0.911 214 S CB -2.427 60.764 63.200 -0.015 0.000 1.070 214 S HN 1.124 nan 8.310 nan 0.000 0.614 215 T N -0.065 114.497 114.554 0.014 0.000 2.907 215 T HA 0.696 5.049 4.350 0.005 0.000 0.284 215 T C -0.601 174.090 174.700 -0.015 0.000 1.004 215 T CA -0.650 61.457 62.100 0.013 0.000 1.063 215 T CB 1.851 70.744 68.868 0.041 0.000 0.992 215 T HN 0.193 nan 8.240 nan 0.000 0.483 216 K N 2.158 122.539 120.400 -0.030 0.000 2.668 216 K HA 0.481 4.804 4.320 0.005 0.000 0.246 216 K C -0.843 175.724 176.600 -0.055 0.000 0.976 216 K CA -0.739 55.518 56.287 -0.049 0.000 0.902 216 K CB 2.126 34.599 32.500 -0.045 0.000 1.172 216 K HN 0.698 nan 8.250 nan 0.000 0.452 217 V N -1.309 118.560 119.914 -0.076 0.000 2.850 217 V HA 0.623 4.746 4.120 0.005 0.000 0.315 217 V C -0.591 175.450 176.094 -0.088 0.000 1.064 217 V CA -0.755 61.499 62.300 -0.077 0.000 0.979 217 V CB 2.103 33.872 31.823 -0.091 0.000 1.039 217 V HN 0.487 nan 8.190 nan 0.000 0.452 218 D N 1.390 121.748 120.400 -0.070 0.000 2.542 218 D HA 0.542 5.185 4.640 0.005 0.000 0.252 218 D C -0.855 175.416 176.300 -0.048 0.000 1.222 218 D CA -0.307 53.653 54.000 -0.067 0.000 0.895 218 D CB 1.879 42.654 40.800 -0.043 0.000 1.207 218 D HN 0.549 nan 8.370 nan 0.000 0.558 219 K N 1.469 121.834 120.400 -0.057 0.000 2.293 219 K HA 0.303 4.626 4.320 0.005 0.000 0.267 219 K C -0.316 176.299 176.600 0.025 0.000 1.010 219 K CA -0.668 55.611 56.287 -0.012 0.000 0.875 219 K CB 1.200 33.696 32.500 -0.008 0.000 1.106 219 K HN 0.138 nan 8.250 nan 0.000 0.450 220 K N 3.918 124.345 120.400 0.045 0.000 2.201 220 K HA 0.303 4.626 4.320 0.005 0.000 0.278 220 K C -0.649 176.005 176.600 0.091 0.000 1.027 220 K CA -0.455 55.876 56.287 0.072 0.000 0.909 220 K CB 0.529 33.062 32.500 0.054 0.000 1.062 220 K HN 0.472 nan 8.250 nan 0.000 0.465 221 I N 4.754 125.399 120.570 0.125 0.000 2.347 221 I HA 0.076 4.249 4.170 0.005 0.000 0.294 221 I C 0.132 176.298 176.117 0.081 0.000 1.090 221 I CA 0.005 61.378 61.300 0.122 0.000 1.314 221 I CB 0.691 38.791 38.000 0.168 0.000 1.423 221 I HN 0.483 nan 8.210 nan 0.000 0.503 222 E N 7.653 127.894 120.200 0.067 0.000 2.191 222 E HA 0.427 4.780 4.350 0.005 0.000 0.278 222 E C -2.178 174.448 176.600 0.042 0.000 0.972 222 E CA -1.941 54.488 56.400 0.048 0.000 0.804 222 E CB 0.949 30.675 29.700 0.043 0.000 1.110 222 E HN 0.257 nan 8.360 nan 0.000 0.394 223 P HA 0.061 nan 4.420 nan 0.000 0.268 223 P C -0.283 177.032 177.300 0.024 0.000 1.208 223 P CA 0.137 63.252 63.100 0.025 0.000 0.777 223 P CB 0.595 32.306 31.700 0.019 0.000 0.875 224 R N 0.413 120.925 120.500 0.021 0.000 2.549 224 R HA 0.731 5.074 4.340 0.005 0.000 0.267 224 R C 0.700 177.008 176.300 0.014 0.000 1.045 224 R CA -0.530 55.581 56.100 0.018 0.000 1.115 224 R CB 0.696 31.006 30.300 0.017 0.000 1.121 224 R HN 0.616 nan 8.270 nan 0.000 0.543 225 G N 0.000 108.807 108.800 0.012 0.000 5.446 225 G HA2 0.000 3.963 3.960 0.005 0.000 0.244 225 G HA3 0.000 3.963 3.960 0.005 0.000 0.244 225 G CA 0.000 45.106 45.100 0.010 0.000 0.502 225 G HN 0.000 nan 8.290 nan 0.000 0.925