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 1y25_1_B DATA FIRST_RESID 1 DATA SEQUENCE HSQITLRGNA INTVGELPAV GSPAPAFTLT GGDLGVISSD QFRGKSVLLN DATA SEQUENCE IFPSVDTPVS ATSVRTFDER AAASGATVLC VSKDLPFAQK RFCGAEGTEN DATA SEQUENCE VMPASAFRDS FGEDYGVTIA DGPMAGLLAR AIVVIGADGN VAYTELVPEI DATA SEQUENCE AQEPNYEAAL AALGA 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 H HA 0.000 nan 4.556 nan 0.000 0.296 1 H C 0.000 175.315 175.328 -0.022 0.000 0.993 1 H CA 0.000 56.033 56.048 -0.025 0.000 1.023 1 H CB 0.000 29.750 29.762 -0.021 0.000 1.292 2 S N 1.522 117.240 115.700 0.030 0.000 2.730 2 S HA 0.401 4.868 4.470 -0.005 0.000 0.284 2 S C -0.458 174.161 174.600 0.030 0.000 1.153 2 S CA -0.548 57.640 58.200 -0.021 0.000 0.995 2 S CB 1.557 64.752 63.200 -0.010 0.000 1.058 2 S HN 0.696 nan 8.310 nan 0.000 0.552 3 Q N 1.172 120.971 119.800 -0.002 0.000 2.305 3 Q HA 0.686 5.023 4.340 -0.005 0.000 0.271 3 Q C -1.096 174.908 176.000 0.006 0.000 1.046 3 Q CA -0.603 55.207 55.803 0.012 0.000 0.798 3 Q CB 1.247 29.983 28.738 -0.004 0.000 1.286 3 Q HN 0.761 nan 8.270 nan 0.000 0.435 4 I N -1.222 119.358 120.570 0.016 0.000 3.343 4 I HA 0.758 4.925 4.170 -0.005 0.000 0.315 4 I C -0.759 175.367 176.117 0.015 0.000 1.153 4 I CA -1.049 60.258 61.300 0.013 0.000 0.952 4 I CB 2.339 40.349 38.000 0.017 0.000 1.287 4 I HN 0.581 nan 8.210 nan 0.000 0.472 5 T N 0.663 115.225 114.554 0.013 0.000 2.885 5 T HA 0.679 5.026 4.350 -0.005 0.000 0.285 5 T C -0.907 173.803 174.700 0.016 0.000 1.019 5 T CA -0.637 61.471 62.100 0.014 0.000 1.010 5 T CB 1.958 70.832 68.868 0.010 0.000 1.022 5 T HN 0.637 nan 8.240 nan 0.000 0.466 6 L N 4.019 125.253 121.223 0.017 0.000 2.324 6 L HA 0.535 4.872 4.340 -0.005 0.000 0.274 6 L C 0.415 177.294 176.870 0.015 0.000 1.012 6 L CA 0.033 54.884 54.840 0.018 0.000 0.859 6 L CB 0.074 42.145 42.059 0.020 0.000 1.224 6 L HN 0.774 nan 8.230 nan 0.000 0.429 7 R N 3.757 124.266 120.500 0.014 0.000 3.531 7 R HA -0.199 4.138 4.340 -0.005 0.000 0.280 7 R C 0.950 177.256 176.300 0.010 0.000 1.130 7 R CA 0.819 56.926 56.100 0.012 0.000 0.757 7 R CB -2.599 27.708 30.300 0.012 0.000 1.218 7 R HN 1.333 nan 8.270 nan 0.000 0.454 8 G N -0.992 107.814 108.800 0.010 0.000 2.225 8 G HA2 -0.373 3.584 3.960 -0.005 0.000 0.254 8 G HA3 -0.373 3.584 3.960 -0.005 0.000 0.254 8 G C 0.118 175.023 174.900 0.009 0.000 0.988 8 G CA 0.442 45.547 45.100 0.008 0.000 0.625 8 G HN 0.560 nan 8.290 nan 0.000 0.527 9 N N 1.036 119.742 118.700 0.010 0.000 2.518 9 N HA 0.585 5.321 4.740 -0.005 0.000 0.283 9 N C 0.243 175.760 175.510 0.013 0.000 1.119 9 N CA 0.064 53.120 53.050 0.011 0.000 0.983 9 N CB 1.275 39.769 38.487 0.011 0.000 1.139 9 N HN 0.571 nan 8.380 nan 0.000 0.465 10 A N 2.274 125.102 122.820 0.014 0.000 2.362 10 A HA 0.509 4.826 4.320 -0.005 0.000 0.276 10 A C 0.110 177.707 177.584 0.022 0.000 1.153 10 A CA -0.398 51.649 52.037 0.017 0.000 0.813 10 A CB -0.430 18.579 19.000 0.016 0.000 1.081 10 A HN 0.764 nan 8.150 nan 0.000 0.507 11 I N -0.276 120.309 120.570 0.026 0.000 3.145 11 I HA 0.598 4.765 4.170 -0.005 0.000 0.313 11 I C -0.706 175.438 176.117 0.045 0.000 1.122 11 I CA -1.148 60.170 61.300 0.031 0.000 0.987 11 I CB 2.319 40.334 38.000 0.025 0.000 1.236 11 I HN 0.465 nan 8.210 nan 0.000 0.453 12 N N 1.388 120.120 118.700 0.053 0.000 2.272 12 N HA 0.440 5.177 4.740 -0.005 0.000 0.305 12 N C -0.822 174.729 175.510 0.068 0.000 1.103 12 N CA -0.374 52.734 53.050 0.096 0.000 0.791 12 N CB 2.573 41.138 38.487 0.129 0.000 1.356 12 N HN 0.867 nan 8.380 nan 0.000 0.486 13 T N -2.633 111.974 114.554 0.088 0.000 2.881 13 T HA 0.236 4.582 4.350 -0.005 0.000 0.278 13 T C 1.520 176.256 174.700 0.060 0.000 0.982 13 T CA -0.717 61.417 62.100 0.057 0.000 0.989 13 T CB 0.919 69.814 68.868 0.045 0.000 1.058 13 T HN 0.230 nan 8.240 nan 0.000 0.529 14 V N -1.893 118.033 119.914 0.019 0.000 3.406 14 V HA 0.528 4.645 4.120 -0.005 0.000 0.263 14 V C 0.908 177.019 176.094 0.029 0.000 1.172 14 V CA 1.052 63.346 62.300 -0.010 0.000 1.140 14 V CB -1.106 30.702 31.823 -0.026 0.000 0.784 14 V HN 1.219 nan 8.190 nan 0.000 0.467 15 G N -0.485 108.342 108.800 0.045 0.000 2.896 15 G HA2 0.652 4.609 3.960 -0.005 0.000 0.247 15 G HA3 0.652 4.609 3.960 -0.005 0.000 0.247 15 G C -1.565 173.348 174.900 0.023 0.000 1.187 15 G CA -0.578 44.543 45.100 0.036 0.000 0.837 15 G HN 0.349 nan 8.290 nan 0.000 0.559 16 E N -0.665 119.524 120.200 -0.019 0.000 2.343 16 E HA 0.499 4.846 4.350 -0.005 0.000 0.270 16 E C -0.707 175.856 176.600 -0.062 0.000 0.895 16 E CA -0.705 55.673 56.400 -0.036 0.000 0.767 16 E CB 2.884 32.557 29.700 -0.046 0.000 1.248 16 E HN 0.292 nan 8.360 nan 0.000 0.440 17 L N 3.346 124.536 121.223 -0.056 0.000 2.483 17 L HA 0.167 4.504 4.340 -0.005 0.000 0.276 17 L C -1.771 175.037 176.870 -0.103 0.000 1.213 17 L CA -1.466 53.335 54.840 -0.065 0.000 0.843 17 L CB -0.106 41.932 42.059 -0.036 0.000 1.107 17 L HN 0.319 nan 8.230 nan 0.000 0.487 18 P HA 0.021 nan 4.420 nan 0.000 0.264 18 P C -0.733 176.509 177.300 -0.097 0.000 1.183 18 P CA -0.291 62.710 63.100 -0.165 0.000 0.763 18 P CB 0.569 32.120 31.700 -0.249 0.000 0.807 19 A N 3.726 126.496 122.820 -0.084 0.000 2.425 19 A HA 0.214 4.530 4.320 -0.005 0.000 0.249 19 A C 0.386 177.944 177.584 -0.043 0.000 1.084 19 A CA -0.523 51.477 52.037 -0.061 0.000 0.781 19 A CB 0.025 18.994 19.000 -0.053 0.000 1.019 19 A HN 0.422 nan 8.150 nan 0.000 0.490 20 V N 2.370 122.263 119.914 -0.035 0.000 2.617 20 V HA 0.378 4.494 4.120 -0.005 0.000 0.304 20 V C 1.651 177.741 176.094 -0.006 0.000 1.040 20 V CA 2.043 64.336 62.300 -0.012 0.000 1.149 20 V CB 0.200 32.017 31.823 -0.010 0.000 0.914 20 V HN 1.902 nan 8.190 nan 0.000 0.487 21 G N 3.809 112.612 108.800 0.006 0.000 2.284 21 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.230 21 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.230 21 G C 0.504 175.401 174.900 -0.004 0.000 1.021 21 G CA 0.401 45.503 45.100 0.005 0.000 0.619 21 G HN 1.294 nan 8.290 nan 0.000 0.510 22 S N 1.535 117.226 115.700 -0.015 0.000 2.669 22 S HA 0.717 5.184 4.470 -0.005 0.000 0.270 22 S C -2.688 171.896 174.600 -0.026 0.000 1.225 22 S CA -0.776 57.408 58.200 -0.026 0.000 0.991 22 S CB 2.044 65.217 63.200 -0.044 0.000 0.987 22 S HN 0.180 nan 8.310 nan 0.000 0.552 23 P HA 0.302 nan 4.420 nan 0.000 0.276 23 P C -0.864 176.407 177.300 -0.049 0.000 1.243 23 P CA -0.186 62.897 63.100 -0.028 0.000 0.768 23 P CB 0.385 32.068 31.700 -0.029 0.000 0.856 24 A N 6.245 129.056 122.820 -0.016 0.000 2.488 24 A HA 0.352 4.668 4.320 -0.005 0.000 0.249 24 A C -1.935 175.623 177.584 -0.043 0.000 1.083 24 A CA -0.989 51.038 52.037 -0.017 0.000 0.768 24 A CB -1.192 17.891 19.000 0.137 0.000 1.017 24 A HN 0.411 nan 8.150 nan 0.000 0.496 25 P HA 0.236 nan 4.420 nan 0.000 0.267 25 P C 0.058 177.439 177.300 0.136 0.000 1.200 25 P CA 0.368 63.398 63.100 -0.116 0.000 0.772 25 P CB 0.550 32.042 31.700 -0.346 0.000 0.855 26 A N 2.901 125.765 122.820 0.073 0.000 2.425 26 A HA 0.530 4.847 4.320 -0.005 0.000 0.242 26 A C -0.270 177.441 177.584 0.211 0.000 1.077 26 A CA 0.206 52.259 52.037 0.027 0.000 0.781 26 A CB -0.600 18.401 19.000 0.002 0.000 1.020 26 A HN 0.522 nan 8.150 nan 0.000 0.494 27 F N -0.982 119.093 119.950 0.209 0.000 2.601 27 F HA 0.726 5.249 4.527 -0.007 0.000 0.309 27 F C -0.258 175.624 175.800 0.137 0.000 1.089 27 F CA -0.722 57.409 58.000 0.218 0.000 0.940 27 F CB 1.482 40.687 39.000 0.341 0.000 1.273 27 F HN 0.568 nan 8.300 nan 0.000 0.450 28 T N 1.908 116.693 114.554 0.385 0.000 2.864 28 T HA 0.761 5.108 4.350 -0.005 0.000 0.299 28 T C -1.033 173.775 174.700 0.179 0.000 1.011 28 T CA -0.456 61.795 62.100 0.252 0.000 0.975 28 T CB 0.582 69.523 68.868 0.122 0.000 0.962 28 T HN 0.819 nan 8.240 nan 0.000 0.448 29 L N 2.154 123.467 121.223 0.149 0.000 2.298 29 L HA 0.719 5.056 4.340 -0.005 0.000 0.268 29 L C 0.311 177.187 176.870 0.010 0.000 1.010 29 L CA -1.141 53.697 54.840 -0.005 0.000 0.812 29 L CB 2.173 44.127 42.059 -0.175 0.000 1.331 29 L HN 0.619 nan 8.230 nan 0.000 0.450 30 T N 0.313 114.861 114.554 -0.011 0.000 2.758 30 T HA 0.445 4.792 4.350 -0.005 0.000 0.285 30 T C 0.214 174.908 174.700 -0.010 0.000 0.981 30 T CA -0.540 61.574 62.100 0.023 0.000 0.965 30 T CB 1.409 70.348 68.868 0.118 0.000 0.927 30 T HN 0.703 nan 8.240 nan 0.000 0.448 31 G N 1.367 110.163 108.800 -0.006 0.000 2.599 31 G HA2 0.442 4.399 3.960 -0.005 0.000 0.264 31 G HA3 0.442 4.399 3.960 -0.005 0.000 0.264 31 G C 1.215 176.083 174.900 -0.054 0.000 1.200 31 G CA -0.351 44.738 45.100 -0.018 0.000 0.896 31 G HN 0.814 nan 8.290 nan 0.000 0.536 32 G N -0.182 108.592 108.800 -0.043 0.000 2.450 32 G HA2 -0.186 3.770 3.960 -0.005 0.000 0.220 32 G HA3 -0.186 3.770 3.960 -0.005 0.000 0.220 32 G C 1.128 175.991 174.900 -0.061 0.000 1.130 32 G CA 1.466 46.529 45.100 -0.061 0.000 0.760 32 G HN 0.687 nan 8.290 nan 0.000 0.557 33 D N -0.141 120.246 120.400 -0.022 0.000 2.328 33 D HA 0.115 4.751 4.640 -0.005 0.000 0.221 33 D C 1.512 177.817 176.300 0.008 0.000 1.072 33 D CA -0.359 53.647 54.000 0.010 0.000 0.850 33 D CB -0.269 40.545 40.800 0.024 0.000 0.922 33 D HN 0.373 nan 8.370 nan 0.000 0.516 34 L N -1.961 119.243 121.223 -0.032 0.000 5.044 34 L HA -0.153 4.183 4.340 -0.005 0.000 0.412 34 L C 1.170 178.054 176.870 0.023 0.000 0.971 34 L CA 0.337 55.172 54.840 -0.007 0.000 1.411 34 L CB -1.990 40.087 42.059 0.030 0.000 1.884 34 L HN 0.276 nan 8.230 nan 0.000 0.631 35 G N 0.328 109.138 108.800 0.017 0.000 2.664 35 G HA2 0.413 4.369 3.960 -0.005 0.000 0.242 35 G HA3 0.413 4.369 3.960 -0.005 0.000 0.242 35 G C 0.189 175.104 174.900 0.024 0.000 1.225 35 G CA -0.061 45.051 45.100 0.021 0.000 0.849 35 G HN -0.025 nan 8.290 nan 0.000 0.581 36 V N 0.826 120.756 119.914 0.027 0.000 2.834 36 V HA 0.327 4.444 4.120 -0.005 0.000 0.301 36 V C 0.457 176.583 176.094 0.054 0.000 1.066 36 V CA -0.088 62.236 62.300 0.039 0.000 1.052 36 V CB 1.379 33.225 31.823 0.038 0.000 1.021 36 V HN 0.497 nan 8.190 nan 0.000 0.480 37 I N 3.035 123.661 120.570 0.093 0.000 2.466 37 I HA 0.295 4.462 4.170 -0.005 0.000 0.279 37 I C -0.103 176.182 176.117 0.280 0.000 1.033 37 I CA 0.058 61.459 61.300 0.167 0.000 1.123 37 I CB 1.612 39.723 38.000 0.186 0.000 1.237 37 I HN 0.610 nan 8.210 nan 0.000 0.460 38 S N 2.899 118.727 115.700 0.212 0.000 2.525 38 S HA 0.245 4.712 4.470 -0.005 0.000 0.290 38 S C 1.372 176.047 174.600 0.126 0.000 1.152 38 S CA -0.243 58.051 58.200 0.157 0.000 1.072 38 S CB 1.478 64.703 63.200 0.042 0.000 1.027 38 S HN 0.732 nan 8.310 nan 0.000 0.500 39 S N 3.378 118.895 115.700 -0.305 0.000 2.392 39 S HA -0.196 4.271 4.470 -0.005 0.000 0.232 39 S C 1.106 175.652 174.600 -0.091 0.000 1.041 39 S CA 1.847 59.730 58.200 -0.528 0.000 1.026 39 S CB -0.844 61.758 63.200 -0.996 0.000 0.845 39 S HN 0.810 nan 8.310 nan 0.000 0.465 40 D N 1.843 122.192 120.400 -0.086 0.000 2.190 40 D HA -0.118 4.519 4.640 -0.005 0.000 0.200 40 D C 2.129 178.383 176.300 -0.076 0.000 0.992 40 D CA 1.299 55.266 54.000 -0.055 0.000 0.854 40 D CB -0.494 40.277 40.800 -0.049 0.000 0.936 40 D HN 0.655 nan 8.370 nan 0.000 0.462 41 Q N -1.160 118.555 119.800 -0.142 0.000 2.364 41 Q HA -0.051 4.286 4.340 -0.005 0.000 0.207 41 Q C 0.742 176.441 176.000 -0.502 0.000 0.970 41 Q CA 0.638 56.233 55.803 -0.348 0.000 0.888 41 Q CB 0.005 28.448 28.738 -0.492 0.000 0.951 41 Q HN 0.363 nan 8.270 nan 0.000 0.469 42 F N 0.253 120.190 119.950 -0.021 0.000 2.647 42 F HA 0.187 4.710 4.527 -0.006 0.000 0.300 42 F C 0.503 176.298 175.800 -0.008 0.000 1.106 42 F CA -0.786 57.215 58.000 0.001 0.000 1.313 42 F CB 0.294 39.312 39.000 0.030 0.000 1.007 42 F HN -0.086 nan 8.300 nan 0.000 0.536 43 R N -0.157 120.392 120.500 0.082 0.000 2.441 43 R HA 0.584 4.921 4.340 -0.005 0.000 0.284 43 R C 1.120 177.448 176.300 0.047 0.000 1.070 43 R CA 0.475 56.611 56.100 0.061 0.000 1.047 43 R CB 0.773 31.085 30.300 0.020 0.000 1.016 43 R HN 0.249 nan 8.270 nan 0.000 0.477 44 G N 1.072 109.901 108.800 0.049 0.000 2.162 44 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.260 44 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.260 44 G C -0.258 174.676 174.900 0.056 0.000 0.976 44 G CA 0.721 45.846 45.100 0.042 0.000 0.655 44 G HN 0.611 nan 8.290 nan 0.000 0.533 45 K N -0.250 120.204 120.400 0.089 0.000 2.433 45 K HA 0.614 4.931 4.320 -0.005 0.000 0.252 45 K C -0.273 176.397 176.600 0.116 0.000 1.015 45 K CA -0.491 55.857 56.287 0.101 0.000 0.860 45 K CB 1.695 34.264 32.500 0.115 0.000 1.359 45 K HN 0.132 nan 8.250 nan 0.000 0.452 46 S N 0.652 116.409 115.700 0.094 0.000 2.562 46 S HA 0.388 4.855 4.470 -0.005 0.000 0.275 46 S C -0.703 173.942 174.600 0.075 0.000 1.281 46 S CA -0.828 57.418 58.200 0.076 0.000 1.045 46 S CB 1.541 64.774 63.200 0.055 0.000 0.962 46 S HN 0.358 nan 8.310 nan 0.000 0.503 47 V N 4.065 123.996 119.914 0.029 0.000 2.808 47 V HA 0.560 4.676 4.120 -0.005 0.000 0.308 47 V C -1.212 174.841 176.094 -0.068 0.000 1.099 47 V CA -0.947 61.318 62.300 -0.059 0.000 0.920 47 V CB 1.896 33.560 31.823 -0.265 0.000 1.014 47 V HN 0.885 nan 8.190 nan 0.000 0.425 48 L N 6.799 127.958 121.223 -0.106 0.000 2.282 48 L HA 0.602 4.939 4.340 -0.005 0.000 0.288 48 L C -0.902 175.851 176.870 -0.194 0.000 1.033 48 L CA -0.623 54.141 54.840 -0.126 0.000 0.807 48 L CB 1.187 43.137 42.059 -0.181 0.000 1.209 48 L HN 0.648 nan 8.230 nan 0.000 0.423 49 L N 4.873 126.013 121.223 -0.139 0.000 2.261 49 L HA 0.289 4.626 4.340 -0.005 0.000 0.289 49 L C -0.218 176.564 176.870 -0.147 0.000 1.059 49 L CA -0.336 54.396 54.840 -0.179 0.000 0.816 49 L CB 0.611 42.591 42.059 -0.131 0.000 1.191 49 L HN 0.605 nan 8.230 nan 0.000 0.431 50 N N 4.954 123.542 118.700 -0.188 0.000 2.500 50 N HA 0.390 5.127 4.740 -0.005 0.000 0.236 50 N C -0.849 174.680 175.510 0.031 0.000 1.022 50 N CA -0.183 52.841 53.050 -0.043 0.000 0.935 50 N CB 0.432 38.875 38.487 -0.074 0.000 1.147 50 N HN 0.441 nan 8.380 nan 0.000 0.512 51 I N 4.445 125.028 120.570 0.021 0.000 2.359 51 I HA 0.482 4.649 4.170 -0.005 0.000 0.294 51 I C -0.522 175.584 176.117 -0.018 0.000 0.987 51 I CA -0.822 60.388 61.300 -0.150 0.000 1.225 51 I CB 0.515 38.505 38.000 -0.017 0.000 1.366 51 I HN 0.385 nan 8.210 nan 0.000 0.466 52 F N 3.884 123.820 119.950 -0.024 0.000 2.713 52 F HA 0.544 5.069 4.527 -0.004 0.000 0.311 52 F C -2.648 173.137 175.800 -0.024 0.000 1.141 52 F CA -2.146 55.845 58.000 -0.014 0.000 0.939 52 F CB 0.348 39.337 39.000 -0.018 0.000 1.325 52 F HN 0.097 nan 8.300 nan 0.000 0.453 53 P HA -0.021 nan 4.420 nan 0.000 0.215 53 P C -0.190 177.203 177.300 0.155 0.000 1.157 53 P CA 1.858 65.033 63.100 0.125 0.000 0.868 53 P CB 0.182 31.947 31.700 0.109 0.000 0.788 54 S N -2.846 113.044 115.700 0.316 0.000 2.579 54 S HA 0.176 4.642 4.470 -0.005 0.000 0.290 54 S C 0.560 175.238 174.600 0.129 0.000 1.123 54 S CA -0.402 57.928 58.200 0.217 0.000 0.894 54 S CB 0.461 63.713 63.200 0.086 0.000 1.095 54 S HN -0.101 nan 8.310 nan 0.000 0.450 55 V N 0.579 120.523 119.914 0.050 0.000 2.828 55 V HA 0.038 4.155 4.120 -0.005 0.000 0.260 55 V C 0.827 176.768 176.094 -0.256 0.000 1.101 55 V CA 1.979 64.041 62.300 -0.396 0.000 1.123 55 V CB -0.456 31.022 31.823 -0.575 0.000 0.704 55 V HN 0.782 nan 8.190 nan 0.000 0.493 56 D N 1.494 121.864 120.400 -0.050 0.000 2.491 56 D HA 0.198 4.835 4.640 -0.005 0.000 0.228 56 D C 0.723 177.034 176.300 0.019 0.000 1.183 56 D CA 0.803 54.817 54.000 0.024 0.000 0.827 56 D CB 0.536 41.367 40.800 0.052 0.000 0.989 56 D HN 0.806 nan 8.370 nan 0.000 0.494 57 T N -2.699 111.847 114.554 -0.014 0.000 2.893 57 T HA 0.382 4.729 4.350 -0.005 0.000 0.291 57 T C -2.037 172.648 174.700 -0.025 0.000 1.028 57 T CA -1.703 60.396 62.100 -0.002 0.000 0.995 57 T CB 2.945 71.821 68.868 0.014 0.000 1.051 57 T HN -0.314 nan 8.240 nan 0.000 0.470 58 P HA -0.022 nan 4.420 nan 0.000 0.217 58 P C 1.606 178.899 177.300 -0.012 0.000 1.151 58 P CA 0.458 63.561 63.100 0.005 0.000 0.828 58 P CB -0.047 31.664 31.700 0.018 0.000 0.788 59 V N 0.364 120.269 119.914 -0.015 0.000 2.379 59 V HA -0.156 3.961 4.120 -0.005 0.000 0.245 59 V C 2.662 178.719 176.094 -0.062 0.000 1.044 59 V CA 2.117 64.411 62.300 -0.011 0.000 1.036 59 V CB -1.437 30.390 31.823 0.007 0.000 0.664 59 V HN 0.135 nan 8.190 nan 0.000 0.453 60 S N 0.744 116.371 115.700 -0.121 0.000 2.359 60 S HA -0.238 4.229 4.470 -0.005 0.000 0.224 60 S C 2.258 176.537 174.600 -0.536 0.000 1.035 60 S CA 1.619 59.609 58.200 -0.350 0.000 1.018 60 S CB -0.608 62.416 63.200 -0.293 0.000 0.876 60 S HN 0.652 nan 8.310 nan 0.000 0.448 61 A N 1.367 123.973 122.820 -0.358 0.000 1.883 61 A HA -0.145 4.172 4.320 -0.005 0.000 0.217 61 A C 2.364 179.928 177.584 -0.034 0.000 1.186 61 A CA 2.177 54.064 52.037 -0.249 0.000 0.624 61 A CB -1.508 17.522 19.000 0.050 0.000 0.822 61 A HN 0.475 nan 8.150 nan 0.000 0.444 62 T N 0.587 115.129 114.554 -0.019 0.000 2.720 62 T HA -0.197 4.150 4.350 -0.005 0.000 0.268 62 T C 2.354 177.051 174.700 -0.005 0.000 1.037 62 T CA 2.267 64.370 62.100 0.005 0.000 1.144 62 T CB -0.505 68.374 68.868 0.019 0.000 0.864 62 T HN 0.843 nan 8.240 nan 0.000 0.444 63 S N 1.099 116.807 115.700 0.014 0.000 2.382 63 S HA -0.101 4.366 4.470 -0.005 0.000 0.228 63 S C 2.154 176.834 174.600 0.134 0.000 1.027 63 S CA 1.159 59.451 58.200 0.153 0.000 0.991 63 S CB -0.899 62.422 63.200 0.203 0.000 0.823 63 S HN 0.310 nan 8.310 nan 0.000 0.469 64 V N 2.378 122.276 119.914 -0.026 0.000 2.343 64 V HA -0.140 3.977 4.120 -0.005 0.000 0.247 64 V C 2.965 179.133 176.094 0.122 0.000 1.051 64 V CA 2.175 64.505 62.300 0.050 0.000 1.036 64 V CB -0.779 30.991 31.823 -0.089 0.000 0.654 64 V HN 0.490 nan 8.190 nan 0.000 0.451 65 R N -0.438 120.113 120.500 0.084 0.000 2.090 65 R HA -0.095 4.241 4.340 -0.005 0.000 0.228 65 R C 2.391 178.653 176.300 -0.062 0.000 1.110 65 R CA 1.792 57.916 56.100 0.041 0.000 0.973 65 R CB -0.663 29.654 30.300 0.028 0.000 0.869 65 R HN 0.488 nan 8.270 nan 0.000 0.440 66 T N 0.781 115.220 114.554 -0.192 0.000 2.737 66 T HA -0.083 4.264 4.350 -0.005 0.000 0.265 66 T C 1.387 175.845 174.700 -0.403 0.000 1.038 66 T CA 1.166 62.993 62.100 -0.456 0.000 1.144 66 T CB -0.228 68.034 68.868 -1.010 0.000 0.866 66 T HN 0.045 nan 8.240 nan 0.000 0.434 67 F N 1.522 121.378 119.950 -0.156 0.000 2.234 67 F HA 0.016 4.540 4.527 -0.005 0.000 0.299 67 F C 2.182 177.970 175.800 -0.021 0.000 1.087 67 F CA 0.501 58.477 58.000 -0.040 0.000 1.340 67 F CB -0.601 38.437 39.000 0.063 0.000 1.031 67 F HN 0.160 nan 8.300 nan 0.000 0.500 68 D N -0.204 120.288 120.400 0.152 0.000 2.117 68 D HA -0.188 4.449 4.640 -0.005 0.000 0.198 68 D C 2.210 178.536 176.300 0.044 0.000 0.982 68 D CA 1.262 55.321 54.000 0.097 0.000 0.828 68 D CB -0.091 40.758 40.800 0.083 0.000 0.967 68 D HN 0.350 nan 8.370 nan 0.000 0.464 69 E N -0.401 119.797 120.200 -0.003 0.000 2.058 69 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 69 E C 2.063 178.650 176.600 -0.021 0.000 0.997 69 E CA 0.871 57.252 56.400 -0.031 0.000 0.801 69 E CB 0.154 29.807 29.700 -0.077 0.000 0.746 69 E HN 0.125 nan 8.360 nan 0.000 0.450 70 R N 0.013 120.495 120.500 -0.030 0.000 2.092 70 R HA -0.045 4.292 4.340 -0.005 0.000 0.231 70 R C 2.210 178.543 176.300 0.055 0.000 1.119 70 R CA 1.040 57.140 56.100 -0.001 0.000 0.970 70 R CB -0.631 29.658 30.300 -0.019 0.000 0.864 70 R HN 0.249 nan 8.270 nan 0.000 0.440 71 A N 1.548 124.423 122.820 0.091 0.000 1.872 71 A HA 0.005 4.322 4.320 -0.005 0.000 0.214 71 A C 2.454 180.072 177.584 0.055 0.000 1.187 71 A CA 1.566 53.656 52.037 0.088 0.000 0.614 71 A CB -0.715 18.346 19.000 0.101 0.000 0.826 71 A HN 0.293 nan 8.150 nan 0.000 0.442 72 A N 0.178 123.026 122.820 0.045 0.000 1.923 72 A HA -0.153 4.164 4.320 -0.005 0.000 0.222 72 A C 2.515 180.113 177.584 0.023 0.000 1.258 72 A CA 3.157 55.212 52.037 0.029 0.000 0.670 72 A CB -1.312 17.698 19.000 0.018 0.000 0.834 72 A HN 1.328 nan 8.150 nan 0.000 0.470 73 A N -1.082 121.749 122.820 0.019 0.000 1.972 73 A HA 0.014 4.330 4.320 -0.005 0.000 0.219 73 A C 2.262 179.858 177.584 0.019 0.000 1.169 73 A CA 2.475 54.520 52.037 0.014 0.000 0.635 73 A CB -0.520 18.484 19.000 0.007 0.000 0.810 73 A HN 1.315 nan 8.150 nan 0.000 0.446 74 S N -3.797 111.920 115.700 0.029 0.000 2.632 74 S HA 0.429 4.896 4.470 -0.005 0.000 0.237 74 S C 1.275 175.896 174.600 0.034 0.000 1.037 74 S CA 1.088 59.306 58.200 0.031 0.000 1.009 74 S CB 0.103 63.324 63.200 0.036 0.000 0.974 74 S HN 1.909 nan 8.310 nan 0.000 0.544 75 G N 1.634 110.456 108.800 0.037 0.000 2.153 75 G HA2 -0.138 3.818 3.960 -0.005 0.000 0.252 75 G HA3 -0.138 3.818 3.960 -0.005 0.000 0.252 75 G C 0.358 175.287 174.900 0.049 0.000 0.994 75 G CA 0.031 45.155 45.100 0.040 0.000 0.698 75 G HN 1.406 nan 8.290 nan 0.000 0.521 76 A N 0.200 123.051 122.820 0.053 0.000 2.511 76 A HA 0.567 4.884 4.320 -0.005 0.000 0.242 76 A C 0.889 178.508 177.584 0.058 0.000 1.069 76 A CA 1.188 53.258 52.037 0.055 0.000 0.763 76 A CB 0.266 19.303 19.000 0.063 0.000 1.001 76 A HN 0.899 nan 8.150 nan 0.000 0.498 77 T N 2.881 117.471 114.554 0.061 0.000 2.723 77 T HA 0.432 4.779 4.350 -0.005 0.000 0.297 77 T C -0.189 174.512 174.700 0.001 0.000 0.925 77 T CA -0.180 61.964 62.100 0.074 0.000 1.030 77 T CB 0.190 69.153 68.868 0.158 0.000 0.905 77 T HN 0.390 nan 8.240 nan 0.000 0.502 78 V N 5.086 124.991 119.914 -0.015 0.000 2.409 78 V HA 0.396 4.512 4.120 -0.005 0.000 0.291 78 V C -0.284 175.754 176.094 -0.094 0.000 1.020 78 V CA -0.947 61.289 62.300 -0.107 0.000 0.848 78 V CB 1.614 33.360 31.823 -0.129 0.000 0.990 78 V HN 0.628 nan 8.190 nan 0.000 0.430 79 L N 5.415 126.531 121.223 -0.179 0.000 2.264 79 L HA 0.509 4.846 4.340 -0.005 0.000 0.289 79 L C -0.244 176.509 176.870 -0.195 0.000 1.044 79 L CA 0.252 54.975 54.840 -0.195 0.000 0.807 79 L CB 1.006 42.861 42.059 -0.339 0.000 1.192 79 L HN 0.762 nan 8.230 nan 0.000 0.425 80 C N 5.100 124.335 119.300 -0.109 0.000 2.203 80 C HA 0.565 5.022 4.460 -0.005 0.000 0.325 80 C C 0.017 174.856 174.990 -0.251 0.000 1.156 80 C CA -0.947 58.075 59.018 0.007 0.000 1.597 80 C CB 0.000 27.888 27.740 0.246 0.000 2.148 80 C HN 0.499 nan 8.230 nan 0.000 0.472 81 V N 4.675 124.258 119.914 -0.552 0.000 2.417 81 V HA 0.813 4.930 4.120 -0.005 0.000 0.291 81 V C 0.141 175.674 176.094 -0.936 0.000 1.024 81 V CA 0.136 61.981 62.300 -0.758 0.000 0.861 81 V CB 1.717 32.934 31.823 -1.010 0.000 0.985 81 V HN 0.981 nan 8.190 nan 0.000 0.436 82 S N 4.102 119.381 115.700 -0.701 0.000 2.643 82 S HA 0.511 4.978 4.470 -0.005 0.000 0.270 82 S C -0.161 174.279 174.600 -0.268 0.000 1.166 82 S CA -0.879 56.991 58.200 -0.550 0.000 0.815 82 S CB 1.997 64.817 63.200 -0.634 0.000 1.139 82 S HN 0.368 nan 8.310 nan 0.000 0.472 83 K N 0.835 121.148 120.400 -0.144 0.000 2.444 83 K HA 0.186 4.503 4.320 -0.005 0.000 0.193 83 K C -0.432 176.164 176.600 -0.007 0.000 1.024 83 K CA 0.073 56.340 56.287 -0.032 0.000 1.077 83 K CB -0.526 31.976 32.500 0.004 0.000 0.833 83 K HN 0.582 nan 8.250 nan 0.000 0.517 84 D N 1.487 121.861 120.400 -0.044 0.000 2.478 84 D HA -0.051 4.586 4.640 -0.005 0.000 0.234 84 D C 0.717 176.965 176.300 -0.086 0.000 1.154 84 D CA 0.348 54.327 54.000 -0.035 0.000 0.874 84 D CB 0.902 41.689 40.800 -0.022 0.000 1.198 84 D HN -0.024 nan 8.370 nan 0.000 0.455 85 L N 3.129 124.270 121.223 -0.136 0.000 2.506 85 L HA -0.023 4.314 4.340 -0.005 0.000 0.281 85 L C -1.082 175.588 176.870 -0.333 0.000 1.228 85 L CA -1.213 53.421 54.840 -0.344 0.000 0.850 85 L CB -0.037 41.873 42.059 -0.248 0.000 1.110 85 L HN 0.194 nan 8.230 nan 0.000 0.496 86 P HA -0.205 nan 4.420 nan 0.000 0.217 86 P C 1.216 178.295 177.300 -0.369 0.000 1.148 86 P CA 1.600 64.427 63.100 -0.456 0.000 0.834 86 P CB 0.078 31.426 31.700 -0.587 0.000 0.783 87 F N -0.343 119.552 119.950 -0.092 0.000 2.234 87 F HA -0.048 4.476 4.527 -0.005 0.000 0.299 87 F C 2.446 178.237 175.800 -0.016 0.000 1.087 87 F CA 1.014 58.984 58.000 -0.050 0.000 1.340 87 F CB -1.727 37.234 39.000 -0.065 0.000 1.031 87 F HN -0.099 nan 8.300 nan 0.000 0.500 88 A N -0.044 122.854 122.820 0.130 0.000 1.930 88 A HA -0.177 4.140 4.320 -0.005 0.000 0.217 88 A C 2.187 179.842 177.584 0.118 0.000 1.175 88 A CA 1.298 53.402 52.037 0.111 0.000 0.627 88 A CB -0.728 18.317 19.000 0.075 0.000 0.815 88 A HN 0.440 nan 8.150 nan 0.000 0.443 89 Q N -0.543 119.295 119.800 0.063 0.000 2.084 89 Q HA -0.214 4.122 4.340 -0.005 0.000 0.202 89 Q C 2.152 178.237 176.000 0.142 0.000 0.978 89 Q CA 1.809 57.666 55.803 0.090 0.000 0.844 89 Q CB -0.216 28.535 28.738 0.023 0.000 0.898 89 Q HN 0.716 nan 8.270 nan 0.000 0.426 90 K N 1.142 121.598 120.400 0.094 0.000 2.057 90 K HA -0.158 4.159 4.320 -0.005 0.000 0.206 90 K C 2.216 178.883 176.600 0.111 0.000 1.050 90 K CA 1.001 57.345 56.287 0.094 0.000 0.935 90 K CB -0.030 32.513 32.500 0.071 0.000 0.715 90 K HN -0.028 nan 8.250 nan 0.000 0.439 91 R N -0.102 120.474 120.500 0.126 0.000 2.073 91 R HA -0.179 4.158 4.340 -0.005 0.000 0.234 91 R C 2.191 178.554 176.300 0.104 0.000 1.134 91 R CA 1.782 57.945 56.100 0.104 0.000 0.952 91 R CB -0.577 29.788 30.300 0.108 0.000 0.850 91 R HN 0.320 nan 8.270 nan 0.000 0.433 92 F N 1.220 121.187 119.950 0.029 0.000 2.043 92 F HA -0.327 4.197 4.527 -0.005 0.000 0.297 92 F C 2.493 178.302 175.800 0.014 0.000 1.121 92 F CA 2.079 60.090 58.000 0.019 0.000 1.199 92 F CB -0.576 38.438 39.000 0.023 0.000 0.968 92 F HN 0.102 nan 8.300 nan 0.000 0.478 93 C N 0.563 119.989 119.300 0.210 0.000 2.413 93 C HA -0.113 4.344 4.460 -0.005 0.000 0.276 93 C C 3.074 178.058 174.990 -0.009 0.000 1.248 93 C CA 1.218 60.300 59.018 0.106 0.000 1.742 93 C CB -1.973 25.856 27.740 0.149 0.000 2.017 93 C HN 0.756 nan 8.230 nan 0.000 0.481 94 G N 0.307 109.109 108.800 0.004 0.000 2.404 94 G HA2 -0.015 3.942 3.960 -0.005 0.000 0.215 94 G HA3 -0.015 3.942 3.960 -0.005 0.000 0.215 94 G C 1.906 176.766 174.900 -0.068 0.000 1.174 94 G CA 0.994 46.082 45.100 -0.019 0.000 0.780 94 G HN 0.611 nan 8.290 nan 0.000 0.537 95 A N 0.616 123.373 122.820 -0.104 0.000 1.948 95 A HA -0.068 4.249 4.320 -0.005 0.000 0.220 95 A C 2.182 179.651 177.584 -0.192 0.000 1.177 95 A CA 1.993 53.943 52.037 -0.144 0.000 0.636 95 A CB -0.211 18.692 19.000 -0.161 0.000 0.815 95 A HN 0.349 nan 8.150 nan 0.000 0.449 96 E N -2.039 117.991 120.200 -0.284 0.000 2.415 96 E HA 0.193 4.540 4.350 -0.005 0.000 0.197 96 E C 1.238 177.744 176.600 -0.156 0.000 1.007 96 E CA 0.693 56.916 56.400 -0.295 0.000 0.890 96 E CB -0.010 29.358 29.700 -0.553 0.000 0.891 96 E HN 0.830 nan 8.360 nan 0.000 0.496 97 G N 2.618 111.354 108.800 -0.108 0.000 2.147 97 G HA2 -0.274 3.683 3.960 -0.005 0.000 0.244 97 G HA3 -0.274 3.683 3.960 -0.005 0.000 0.244 97 G C 0.476 175.357 174.900 -0.031 0.000 1.005 97 G CA 0.754 45.821 45.100 -0.055 0.000 0.713 97 G HN 0.277 nan 8.290 nan 0.000 0.515 98 T N -1.751 112.788 114.554 -0.025 0.000 3.162 98 T HA 0.596 4.943 4.350 -0.005 0.000 0.316 98 T C 0.324 175.053 174.700 0.048 0.000 1.182 98 T CA -0.173 61.942 62.100 0.024 0.000 1.015 98 T CB 0.939 69.856 68.868 0.081 0.000 1.089 98 T HN 0.397 nan 8.240 nan 0.000 0.646 99 E N 1.928 122.149 120.200 0.036 0.000 2.815 99 E HA 0.219 4.566 4.350 -0.005 0.000 0.211 99 E C 0.671 177.298 176.600 0.044 0.000 1.004 99 E CA -0.448 55.976 56.400 0.039 0.000 1.173 99 E CB 0.270 29.985 29.700 0.025 0.000 1.163 99 E HN 0.531 nan 8.360 nan 0.000 0.449 100 N N 0.190 118.922 118.700 0.054 0.000 2.545 100 N HA -0.000 4.737 4.740 -0.005 0.000 0.190 100 N C 0.984 176.536 175.510 0.069 0.000 1.043 100 N CA 0.385 53.469 53.050 0.058 0.000 0.879 100 N CB 0.620 39.142 38.487 0.058 0.000 1.210 100 N HN 0.102 nan 8.380 nan 0.000 0.437 101 V N 0.915 120.877 119.914 0.080 0.000 2.872 101 V HA 0.152 4.269 4.120 -0.005 0.000 0.307 101 V C 0.280 176.419 176.094 0.074 0.000 1.072 101 V CA -0.024 62.325 62.300 0.081 0.000 1.148 101 V CB 0.102 31.990 31.823 0.107 0.000 0.954 101 V HN 0.022 nan 8.190 nan 0.000 0.490 102 M N 6.807 126.444 119.600 0.063 0.000 2.066 102 M HA 0.443 4.920 4.480 -0.005 0.000 0.340 102 M C -2.502 173.814 176.300 0.027 0.000 1.053 102 M CA -1.629 53.708 55.300 0.061 0.000 0.983 102 M CB 1.716 34.376 32.600 0.100 0.000 1.520 102 M HN 0.530 nan 8.290 nan 0.000 0.428 103 P HA 0.397 nan 4.420 nan 0.000 0.275 103 P C -1.250 176.013 177.300 -0.061 0.000 1.227 103 P CA -0.225 62.875 63.100 0.000 0.000 0.781 103 P CB 1.111 32.834 31.700 0.039 0.000 0.906 104 A N 1.697 124.428 122.820 -0.149 0.000 2.488 104 A HA 0.560 4.877 4.320 -0.005 0.000 0.298 104 A C -0.611 176.816 177.584 -0.261 0.000 1.044 104 A CA -0.591 51.332 52.037 -0.190 0.000 0.693 104 A CB 1.398 20.260 19.000 -0.231 0.000 1.272 104 A HN 0.441 nan 8.150 nan 0.000 0.402 105 S N 0.993 116.592 115.700 -0.169 0.000 2.475 105 S HA 0.598 5.064 4.470 -0.005 0.000 0.298 105 S C 0.687 175.240 174.600 -0.078 0.000 1.119 105 S CA 0.208 58.343 58.200 -0.108 0.000 1.085 105 S CB 1.328 64.527 63.200 -0.003 0.000 1.028 105 S HN 1.819 nan 8.310 nan 0.000 0.489 106 A N 4.439 127.200 122.820 -0.099 0.000 2.345 106 A HA 0.242 4.559 4.320 -0.005 0.000 0.225 106 A C 1.186 178.771 177.584 0.003 0.000 1.243 106 A CA -0.199 51.794 52.037 -0.074 0.000 0.875 106 A CB -0.846 18.111 19.000 -0.072 0.000 0.929 106 A HN 1.087 nan 8.150 nan 0.000 0.502 107 F N 1.547 121.451 119.950 -0.077 0.000 2.202 107 F HA -0.180 4.345 4.527 -0.003 0.000 0.301 107 F C 1.524 177.313 175.800 -0.018 0.000 1.082 107 F CA 1.566 59.541 58.000 -0.042 0.000 1.313 107 F CB -0.052 38.921 39.000 -0.045 0.000 1.024 107 F HN 0.276 nan 8.300 nan 0.000 0.495 108 R N -0.109 119.860 120.500 -0.885 0.000 2.700 108 R HA 0.419 4.756 4.340 -0.005 0.000 0.399 108 R C -1.142 174.968 176.300 -0.316 0.000 1.115 108 R CA -0.457 55.219 56.100 -0.706 0.000 1.058 108 R CB -0.231 29.480 30.300 -0.983 0.000 1.389 108 R HN 0.165 nan 8.270 nan 0.000 0.582 109 D N -0.020 120.274 120.400 -0.177 0.000 2.570 109 D HA 0.054 4.691 4.640 -0.005 0.000 0.244 109 D C 0.094 176.405 176.300 0.019 0.000 1.178 109 D CA -0.438 53.529 54.000 -0.054 0.000 0.881 109 D CB 2.232 43.025 40.800 -0.012 0.000 1.453 109 D HN 0.074 nan 8.370 nan 0.000 0.447 110 S N -0.116 115.620 115.700 0.060 0.000 2.603 110 S HA -0.048 4.419 4.470 -0.005 0.000 0.220 110 S C 1.722 176.396 174.600 0.123 0.000 0.967 110 S CA -0.224 58.019 58.200 0.072 0.000 0.920 110 S CB -0.377 62.853 63.200 0.050 0.000 0.773 110 S HN 0.497 nan 8.310 nan 0.000 0.529 111 F N 3.373 123.339 119.950 0.028 0.000 2.063 111 F HA -0.170 4.354 4.527 -0.004 0.000 0.297 111 F C 2.282 178.127 175.800 0.075 0.000 1.099 111 F CA 1.891 59.916 58.000 0.041 0.000 1.220 111 F CB -1.010 37.897 39.000 -0.155 0.000 0.972 111 F HN 0.334 nan 8.300 nan 0.000 0.487 112 G N -1.174 107.702 108.800 0.126 0.000 2.432 112 G HA2 -0.227 3.730 3.960 -0.005 0.000 0.219 112 G HA3 -0.227 3.730 3.960 -0.005 0.000 0.219 112 G C 1.356 176.238 174.900 -0.030 0.000 1.135 112 G CA 1.044 46.171 45.100 0.045 0.000 0.767 112 G HN 0.428 nan 8.290 nan 0.000 0.550 113 E N 0.683 120.873 120.200 -0.016 0.000 2.086 113 E HA 0.035 4.382 4.350 -0.005 0.000 0.190 113 E C 2.172 178.738 176.600 -0.057 0.000 0.975 113 E CA 0.765 57.149 56.400 -0.027 0.000 0.813 113 E CB -0.114 29.579 29.700 -0.012 0.000 0.768 113 E HN 0.181 nan 8.360 nan 0.000 0.457 114 D N -0.212 120.156 120.400 -0.053 0.000 2.123 114 D HA -0.166 4.471 4.640 -0.005 0.000 0.196 114 D C 1.046 177.209 176.300 -0.228 0.000 0.992 114 D CA 1.140 55.086 54.000 -0.090 0.000 0.833 114 D CB -0.144 40.658 40.800 0.004 0.000 0.954 114 D HN 0.259 nan 8.370 nan 0.000 0.455 115 Y N -0.287 119.767 120.300 -0.411 0.000 2.466 115 Y HA 0.284 4.832 4.550 -0.004 0.000 0.272 115 Y C 1.739 177.493 175.900 -0.244 0.000 1.169 115 Y CA 0.289 58.136 58.100 -0.422 0.000 1.285 115 Y CB 0.317 38.294 38.460 -0.805 0.000 1.078 115 Y HN 0.028 nan 8.280 nan 0.000 0.523 116 G N -0.133 108.610 108.800 -0.095 0.000 2.160 116 G HA2 -0.285 3.672 3.960 -0.005 0.000 0.251 116 G HA3 -0.285 3.672 3.960 -0.005 0.000 0.251 116 G C 0.822 175.711 174.900 -0.019 0.000 1.008 116 G CA 0.637 45.706 45.100 -0.052 0.000 0.724 116 G HN 0.368 nan 8.290 nan 0.000 0.514 117 V N 0.094 119.998 119.914 -0.017 0.000 3.604 117 V HA 0.263 4.380 4.120 -0.005 0.000 0.277 117 V C 1.515 177.621 176.094 0.021 0.000 1.399 117 V CA 1.498 63.804 62.300 0.009 0.000 1.034 117 V CB 0.323 32.159 31.823 0.021 0.000 0.824 117 V HN 0.413 nan 8.190 nan 0.000 0.439 118 T N 2.574 117.136 114.554 0.015 0.000 2.902 118 T HA 0.253 4.600 4.350 -0.005 0.000 0.301 118 T C 0.119 174.828 174.700 0.016 0.000 1.012 118 T CA 0.356 62.468 62.100 0.019 0.000 1.151 118 T CB 0.405 69.281 68.868 0.014 0.000 0.946 118 T HN 0.207 nan 8.240 nan 0.000 0.542 119 I N 2.501 123.082 120.570 0.019 0.000 2.618 119 I HA 0.137 4.304 4.170 -0.005 0.000 0.284 119 I C 1.382 177.503 176.117 0.006 0.000 1.146 119 I CA -0.137 61.173 61.300 0.017 0.000 1.425 119 I CB 0.791 38.804 38.000 0.021 0.000 1.383 119 I HN 0.813 nan 8.210 nan 0.000 0.562 120 A N 4.697 127.515 122.820 -0.003 0.000 2.030 120 A HA 0.049 4.366 4.320 -0.005 0.000 0.215 120 A C 0.316 177.888 177.584 -0.019 0.000 1.164 120 A CA 0.860 52.882 52.037 -0.024 0.000 0.697 120 A CB -0.264 18.698 19.000 -0.062 0.000 0.827 120 A HN 0.837 nan 8.150 nan 0.000 0.457 121 D N -4.335 116.061 120.400 -0.006 0.000 2.626 121 D HA 0.505 5.142 4.640 -0.005 0.000 0.278 121 D C 0.354 176.658 176.300 0.006 0.000 1.211 121 D CA 0.037 54.035 54.000 -0.003 0.000 0.903 121 D CB 0.290 41.086 40.800 -0.007 0.000 1.408 121 D HN 1.093 nan 8.370 nan 0.000 0.454 122 G N -0.441 108.363 108.800 0.007 0.000 2.750 122 G HA2 -0.161 3.795 3.960 -0.005 0.000 0.228 122 G HA3 -0.161 3.795 3.960 -0.005 0.000 0.228 122 G C -1.813 173.094 174.900 0.012 0.000 1.367 122 G CA -0.191 44.915 45.100 0.010 0.000 0.871 122 G HN 0.603 nan 8.290 nan 0.000 0.560 123 P HA -0.048 nan 4.420 nan 0.000 0.217 123 P C 1.778 179.088 177.300 0.017 0.000 1.148 123 P CA 1.908 65.017 63.100 0.015 0.000 0.828 123 P CB 0.026 31.735 31.700 0.016 0.000 0.783 124 M N -1.640 117.971 119.600 0.019 0.000 2.453 124 M HA 0.217 4.694 4.480 -0.005 0.000 0.239 124 M C 0.408 176.720 176.300 0.020 0.000 1.151 124 M CA -0.495 54.818 55.300 0.022 0.000 0.989 124 M CB 0.004 32.620 32.600 0.026 0.000 1.548 124 M HN -0.200 nan 8.290 nan 0.000 0.479 125 A N 0.786 123.615 122.820 0.015 0.000 2.580 125 A HA 0.326 4.643 4.320 -0.005 0.000 0.244 125 A C 1.388 178.981 177.584 0.015 0.000 1.045 125 A CA 1.284 53.328 52.037 0.012 0.000 0.761 125 A CB -0.503 18.501 19.000 0.006 0.000 0.962 125 A HN 0.855 nan 8.150 nan 0.000 0.512 126 G N 1.268 110.077 108.800 0.015 0.000 2.254 126 G HA2 -0.193 3.763 3.960 -0.005 0.000 0.225 126 G HA3 -0.193 3.763 3.960 -0.005 0.000 0.225 126 G C 0.225 175.139 174.900 0.023 0.000 1.003 126 G CA 0.175 45.286 45.100 0.019 0.000 0.622 126 G HN 0.839 nan 8.290 nan 0.000 0.507 127 L N 1.114 122.350 121.223 0.023 0.000 2.468 127 L HA 0.629 4.965 4.340 -0.005 0.000 0.254 127 L C 1.068 177.949 176.870 0.019 0.000 1.171 127 L CA -0.966 53.886 54.840 0.020 0.000 0.809 127 L CB 0.582 42.657 42.059 0.026 0.000 1.155 127 L HN 0.043 nan 8.230 nan 0.000 0.473 128 L N 1.217 122.443 121.223 0.006 0.000 2.326 128 L HA 0.446 4.782 4.340 -0.005 0.000 0.278 128 L C 0.546 177.431 176.870 0.025 0.000 1.092 128 L CA -0.558 54.290 54.840 0.013 0.000 0.810 128 L CB 1.189 43.243 42.059 -0.010 0.000 1.153 128 L HN 0.696 nan 8.230 nan 0.000 0.439 129 A N 3.627 126.469 122.820 0.036 0.000 2.448 129 A HA 0.146 4.462 4.320 -0.005 0.000 0.239 129 A C 0.373 177.993 177.584 0.061 0.000 1.080 129 A CA -0.172 51.892 52.037 0.046 0.000 0.779 129 A CB 0.110 19.133 19.000 0.039 0.000 1.026 129 A HN 0.837 nan 8.150 nan 0.000 0.499 130 R N 0.470 121.017 120.500 0.078 0.000 2.296 130 R HA 0.461 4.798 4.340 -0.005 0.000 0.323 130 R C -0.299 176.049 176.300 0.080 0.000 1.067 130 R CA 0.717 56.880 56.100 0.105 0.000 0.946 130 R CB -0.042 30.318 30.300 0.101 0.000 0.991 130 R HN 0.937 nan 8.270 nan 0.000 0.448 131 A N 5.175 128.052 122.820 0.094 0.000 2.612 131 A HA 0.566 4.883 4.320 -0.005 0.000 0.293 131 A C -1.633 176.012 177.584 0.102 0.000 1.075 131 A CA -0.813 51.272 52.037 0.079 0.000 0.680 131 A CB 1.444 20.480 19.000 0.061 0.000 1.279 131 A HN 0.489 nan 8.150 nan 0.000 0.411 132 I N 0.950 121.583 120.570 0.106 0.000 2.545 132 I HA 0.605 4.772 4.170 -0.005 0.000 0.292 132 I C -0.843 175.356 176.117 0.137 0.000 1.040 132 I CA -0.809 60.575 61.300 0.140 0.000 1.068 132 I CB 1.429 39.583 38.000 0.257 0.000 1.251 132 I HN 0.331 nan 8.210 nan 0.000 0.424 133 V N 6.224 126.219 119.914 0.135 0.000 2.524 133 V HA 0.398 4.515 4.120 -0.005 0.000 0.297 133 V C -0.202 175.988 176.094 0.160 0.000 1.035 133 V CA -0.715 61.682 62.300 0.162 0.000 0.867 133 V CB 2.469 34.415 31.823 0.206 0.000 1.004 133 V HN 0.429 nan 8.190 nan 0.000 0.426 134 V N 6.459 126.503 119.914 0.217 0.000 2.407 134 V HA 0.498 4.615 4.120 -0.005 0.000 0.278 134 V C -0.099 176.074 176.094 0.132 0.000 1.037 134 V CA -0.282 62.110 62.300 0.153 0.000 0.900 134 V CB 1.587 33.506 31.823 0.160 0.000 0.983 134 V HN 0.685 nan 8.190 nan 0.000 0.459 135 I N 4.290 124.919 120.570 0.099 0.000 2.362 135 I HA 0.510 4.677 4.170 -0.005 0.000 0.289 135 I C 1.042 177.205 176.117 0.076 0.000 0.994 135 I CA -0.178 61.181 61.300 0.098 0.000 1.158 135 I CB 1.558 39.627 38.000 0.115 0.000 1.315 135 I HN 0.706 nan 8.210 nan 0.000 0.451 136 G N 3.344 112.186 108.800 0.071 0.000 2.651 136 G HA2 0.347 4.303 3.960 -0.005 0.000 0.260 136 G HA3 0.347 4.303 3.960 -0.005 0.000 0.260 136 G C 1.042 175.978 174.900 0.060 0.000 1.216 136 G CA 0.129 45.265 45.100 0.060 0.000 0.913 136 G HN 0.788 nan 8.290 nan 0.000 0.535 137 A N 0.243 123.096 122.820 0.054 0.000 1.917 137 A HA -0.168 4.148 4.320 -0.005 0.000 0.219 137 A C 2.041 179.653 177.584 0.047 0.000 1.182 137 A CA 2.480 54.549 52.037 0.054 0.000 0.633 137 A CB -0.855 18.172 19.000 0.044 0.000 0.819 137 A HN 0.809 nan 8.150 nan 0.000 0.448 138 D N -1.839 118.584 120.400 0.039 0.000 2.280 138 D HA 0.090 4.727 4.640 -0.005 0.000 0.206 138 D C 1.339 177.657 176.300 0.031 0.000 0.988 138 D CA 1.733 55.752 54.000 0.031 0.000 0.886 138 D CB -0.680 40.137 40.800 0.029 0.000 0.914 138 D HN 1.100 nan 8.370 nan 0.000 0.473 139 G N -0.689 108.135 108.800 0.041 0.000 2.176 139 G HA2 -0.307 3.650 3.960 -0.005 0.000 0.253 139 G HA3 -0.307 3.650 3.960 -0.005 0.000 0.253 139 G C -0.108 174.814 174.900 0.037 0.000 0.979 139 G CA 0.105 45.229 45.100 0.039 0.000 0.641 139 G HN 0.582 nan 8.290 nan 0.000 0.530 140 N N -0.956 117.766 118.700 0.037 0.000 2.443 140 N HA 0.558 5.294 4.740 -0.005 0.000 0.293 140 N C 0.005 175.543 175.510 0.047 0.000 1.159 140 N CA -0.749 52.319 53.050 0.030 0.000 0.904 140 N CB 2.090 40.589 38.487 0.021 0.000 1.214 140 N HN 0.013 nan 8.380 nan 0.000 0.513 141 V N 1.948 121.886 119.914 0.040 0.000 2.470 141 V HA 0.154 4.271 4.120 -0.005 0.000 0.276 141 V C 0.880 177.013 176.094 0.066 0.000 1.040 141 V CA 0.212 62.548 62.300 0.060 0.000 1.008 141 V CB 0.657 32.501 31.823 0.035 0.000 0.990 141 V HN 0.915 nan 8.190 nan 0.000 0.477 142 A N 5.035 127.915 122.820 0.100 0.000 2.095 142 A HA 0.303 4.620 4.320 -0.005 0.000 0.212 142 A C 0.390 178.092 177.584 0.196 0.000 1.162 142 A CA 0.535 52.643 52.037 0.119 0.000 0.753 142 A CB 0.156 19.222 19.000 0.110 0.000 0.840 142 A HN 0.980 nan 8.150 nan 0.000 0.468 143 Y N -0.943 119.376 120.300 0.032 0.000 2.522 143 Y HA 0.423 4.970 4.550 -0.005 0.000 0.326 143 Y C -1.212 174.710 175.900 0.037 0.000 1.198 143 Y CA -0.256 57.863 58.100 0.032 0.000 1.112 143 Y CB 0.658 39.139 38.460 0.036 0.000 1.342 143 Y HN 0.151 nan 8.280 nan 0.000 0.460 144 T N 2.203 116.324 114.554 -0.722 0.000 2.956 144 T HA 0.506 4.853 4.350 -0.005 0.000 0.312 144 T C -1.655 172.620 174.700 -0.708 0.000 1.151 144 T CA -0.874 60.928 62.100 -0.497 0.000 1.024 144 T CB 2.135 70.886 68.868 -0.196 0.000 1.140 144 T HN 0.755 nan 8.240 nan 0.000 0.473 145 E N 1.853 121.866 120.200 -0.311 0.000 2.224 145 E HA 0.483 4.829 4.350 -0.005 0.000 0.265 145 E C -1.622 174.953 176.600 -0.042 0.000 0.878 145 E CA -0.972 55.340 56.400 -0.146 0.000 0.759 145 E CB 1.766 31.469 29.700 0.005 0.000 1.164 145 E HN 0.638 nan 8.360 nan 0.000 0.414 146 L N 5.883 127.079 121.223 -0.045 0.000 2.255 146 L HA 0.261 4.597 4.340 -0.005 0.000 0.289 146 L C -1.023 175.844 176.870 -0.005 0.000 1.046 146 L CA -0.466 54.366 54.840 -0.012 0.000 0.816 146 L CB 1.163 43.211 42.059 -0.018 0.000 1.197 146 L HN 0.312 nan 8.230 nan 0.000 0.427 147 V N 8.905 128.826 119.914 0.012 0.000 2.529 147 V HA 0.120 4.237 4.120 -0.005 0.000 0.292 147 V C -1.083 175.015 176.094 0.006 0.000 1.028 147 V CA -0.793 61.511 62.300 0.008 0.000 1.074 147 V CB 0.545 32.377 31.823 0.014 0.000 0.958 147 V HN 0.757 nan 8.190 nan 0.000 0.481 148 P HA -0.117 nan 4.420 nan 0.000 0.216 148 P C 0.353 177.656 177.300 0.005 0.000 1.150 148 P CA 1.101 64.201 63.100 0.000 0.000 0.837 148 P CB 0.519 32.217 31.700 -0.003 0.000 0.786 149 E N -0.777 119.427 120.200 0.007 0.000 2.210 149 E HA 0.227 4.574 4.350 -0.005 0.000 0.266 149 E C 1.041 177.650 176.600 0.015 0.000 0.883 149 E CA -0.608 55.798 56.400 0.010 0.000 0.761 149 E CB 0.551 30.255 29.700 0.007 0.000 1.156 149 E HN -0.250 nan 8.360 nan 0.000 0.412 150 I N 2.906 123.489 120.570 0.021 0.000 2.361 150 I HA -0.185 3.982 4.170 -0.005 0.000 0.251 150 I C 1.556 177.689 176.117 0.026 0.000 1.133 150 I CA 1.546 62.863 61.300 0.029 0.000 1.413 150 I CB -1.025 36.994 38.000 0.033 0.000 1.073 150 I HN 0.679 nan 8.210 nan 0.000 0.424 151 A N 0.102 122.934 122.820 0.019 0.000 2.252 151 A HA -0.069 4.248 4.320 -0.005 0.000 0.207 151 A C 1.159 178.750 177.584 0.012 0.000 1.194 151 A CA 0.073 52.120 52.037 0.016 0.000 0.809 151 A CB -0.514 18.494 19.000 0.014 0.000 0.814 151 A HN 0.504 nan 8.150 nan 0.000 0.482 152 Q N 0.875 120.680 119.800 0.008 0.000 2.271 152 Q HA 0.279 4.615 4.340 -0.005 0.000 0.258 152 Q C -0.680 175.312 176.000 -0.013 0.000 0.936 152 Q CA -0.508 55.294 55.803 -0.002 0.000 0.909 152 Q CB 0.741 29.475 28.738 -0.006 0.000 1.253 152 Q HN 0.550 nan 8.270 nan 0.000 0.440 153 E N 4.365 124.549 120.200 -0.026 0.000 2.415 153 E HA 0.072 4.419 4.350 -0.005 0.000 0.262 153 E C -2.086 174.398 176.600 -0.194 0.000 1.038 153 E CA -1.324 55.032 56.400 -0.074 0.000 0.921 153 E CB 0.369 30.053 29.700 -0.025 0.000 0.950 153 E HN 0.502 nan 8.360 nan 0.000 0.438 154 P HA -0.056 nan 4.420 nan 0.000 0.272 154 P C -0.476 176.466 177.300 -0.597 0.000 1.223 154 P CA -0.276 62.627 63.100 -0.328 0.000 0.784 154 P CB 0.502 32.114 31.700 -0.147 0.000 0.923 155 N N 1.501 120.048 118.700 -0.255 0.000 2.498 155 N HA -0.015 4.722 4.740 -0.005 0.000 0.277 155 N C 0.819 176.258 175.510 -0.118 0.000 1.208 155 N CA 0.178 53.128 53.050 -0.167 0.000 1.029 155 N CB -0.673 37.828 38.487 0.023 0.000 1.403 155 N HN 0.300 nan 8.380 nan 0.000 0.500 156 Y N 1.288 121.579 120.300 -0.014 0.000 2.145 156 Y HA -0.145 4.402 4.550 -0.005 0.000 0.286 156 Y C 2.086 177.982 175.900 -0.007 0.000 1.145 156 Y CA 0.877 58.924 58.100 -0.089 0.000 1.148 156 Y CB 0.145 38.399 38.460 -0.343 0.000 0.981 156 Y HN 0.403 nan 8.280 nan 0.000 0.507 157 E N 0.408 120.683 120.200 0.125 0.000 2.031 157 E HA -0.222 4.125 4.350 -0.005 0.000 0.193 157 E C 2.478 179.079 176.600 0.001 0.000 0.994 157 E CA 1.252 57.688 56.400 0.060 0.000 0.800 157 E CB -0.676 29.053 29.700 0.047 0.000 0.752 157 E HN 0.466 nan 8.360 nan 0.000 0.447 158 A N 1.475 124.283 122.820 -0.019 0.000 1.933 158 A HA -0.071 4.246 4.320 -0.005 0.000 0.218 158 A C 2.415 179.709 177.584 -0.484 0.000 1.175 158 A CA 2.040 53.996 52.037 -0.134 0.000 0.628 158 A CB -0.536 18.482 19.000 0.029 0.000 0.814 158 A HN 0.268 nan 8.150 nan 0.000 0.444 159 A N -0.253 122.360 122.820 -0.344 0.000 1.877 159 A HA -0.026 4.290 4.320 -0.005 0.000 0.216 159 A C 2.120 179.587 177.584 -0.195 0.000 1.186 159 A CA 1.545 53.351 52.037 -0.385 0.000 0.620 159 A CB -0.567 18.511 19.000 0.129 0.000 0.822 159 A HN 0.465 nan 8.150 nan 0.000 0.443 160 L N -0.893 120.328 121.223 -0.003 0.000 2.240 160 L HA -0.053 4.284 4.340 -0.005 0.000 0.211 160 L C 2.979 179.833 176.870 -0.027 0.000 1.106 160 L CA 0.694 55.554 54.840 0.033 0.000 0.793 160 L CB -0.438 41.693 42.059 0.120 0.000 0.927 160 L HN 0.407 nan 8.230 nan 0.000 0.446 161 A N 0.424 123.203 122.820 -0.068 0.000 1.902 161 A HA -0.200 4.116 4.320 -0.005 0.000 0.217 161 A C 2.577 180.113 177.584 -0.080 0.000 1.181 161 A CA 1.779 53.779 52.037 -0.061 0.000 0.623 161 A CB -0.732 18.234 19.000 -0.056 0.000 0.818 161 A HN 0.373 nan 8.150 nan 0.000 0.443 162 A N -0.668 122.048 122.820 -0.173 0.000 1.908 162 A HA -0.077 4.239 4.320 -0.005 0.000 0.218 162 A C 2.155 179.712 177.584 -0.045 0.000 1.181 162 A CA 1.851 53.811 52.037 -0.128 0.000 0.627 162 A CB -0.562 18.272 19.000 -0.278 0.000 0.818 162 A HN 0.699 nan 8.150 nan 0.000 0.445 163 L N -0.383 120.811 121.223 -0.049 0.000 2.072 163 L HA 0.114 4.450 4.340 -0.005 0.000 0.205 163 L C 2.346 179.222 176.870 0.010 0.000 1.079 163 L CA 2.150 56.987 54.840 -0.005 0.000 0.752 163 L CB -0.857 41.202 42.059 -0.001 0.000 0.906 163 L HN 0.272 nan 8.230 nan 0.000 0.436 164 G N -0.671 108.132 108.800 0.006 0.000 2.448 164 G HA2 0.034 3.991 3.960 -0.005 0.000 0.218 164 G HA3 0.034 3.991 3.960 -0.005 0.000 0.218 164 G C 0.992 175.900 174.900 0.013 0.000 1.135 164 G CA 0.428 45.536 45.100 0.013 0.000 0.784 164 G HN 0.698 nan 8.290 nan 0.000 0.543 165 A N 0.000 122.825 122.820 0.008 0.000 2.254 165 A HA 0.000 4.317 4.320 -0.005 0.000 0.244 165 A CA 0.000 52.044 52.037 0.012 0.000 0.836 165 A CB 0.000 19.008 19.000 0.014 0.000 0.831 165 A HN 0.000 nan 8.150 nan 0.000 0.486