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 1e6w_1_B DATA FIRST_RESID 7 DATA SEQUENCE SVKGLVAVIT GGASGLGLST AKRLVGQGAT AVLLDVPNSE GETEAKKLGG DATA SEQUENCE NCIFAPANVT SEKEVQAALT LAKEKFGRID VAVNCAGIAV AIKTYHEKKN DATA SEQUENCE QVHTLEDFQR VINVNLIGTF NVIRLVAGVM GQNEPDQGGQ RGVIINTASV DATA SEQUENCE AAFEGQVGQA AYSASKGGIV GMTLPIARDL APIGIRVVTI APGLFATPLL DATA SEQUENCE TXXXXXXXXF LASQVPFPSR LGDPAEYAHL VQMVIENPFL NGEVIRLDGA DATA SEQUENCE IRMQP 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.584 174.600 -0.027 0.000 1.055 7 S CA 0.000 58.187 58.200 -0.022 0.000 1.107 7 S CB 0.000 63.191 63.200 -0.016 0.000 0.593 8 V N 1.725 121.621 119.914 -0.031 0.000 3.276 8 V HA 0.536 4.627 4.120 -0.050 0.000 0.319 8 V C 0.521 176.594 176.094 -0.036 0.000 1.427 8 V CA -0.315 61.963 62.300 -0.036 0.000 1.102 8 V CB -0.168 31.628 31.823 -0.044 0.000 1.020 8 V HN 0.715 nan 8.190 nan 0.000 0.456 9 K N 1.559 121.942 120.400 -0.028 0.000 2.491 9 K HA 0.365 4.655 4.320 -0.050 0.000 0.279 9 K C 1.432 178.015 176.600 -0.028 0.000 1.026 9 K CA 1.434 57.705 56.287 -0.026 0.000 1.070 9 K CB 0.073 32.562 32.500 -0.017 0.000 0.887 9 K HN 0.773 nan 8.250 nan 0.000 0.481 10 G N 3.302 112.081 108.800 -0.036 0.000 2.299 10 G HA2 -0.274 3.656 3.960 -0.050 0.000 0.237 10 G HA3 -0.274 3.656 3.960 -0.050 0.000 0.237 10 G C 0.169 175.041 174.900 -0.047 0.000 1.027 10 G CA 0.033 45.113 45.100 -0.033 0.000 0.619 10 G HN 0.532 nan 8.290 nan 0.000 0.513 11 L N 1.236 122.428 121.223 -0.051 0.000 2.483 11 L HA 0.451 4.761 4.340 -0.050 0.000 0.276 11 L C 0.685 177.502 176.870 -0.088 0.000 1.213 11 L CA -0.384 54.423 54.840 -0.054 0.000 0.843 11 L CB 1.020 43.051 42.059 -0.047 0.000 1.107 11 L HN 0.008 nan 8.230 nan 0.000 0.487 12 V N 2.306 122.174 119.914 -0.077 0.000 2.370 12 V HA 0.597 4.687 4.120 -0.050 0.000 0.283 12 V C 0.307 176.354 176.094 -0.078 0.000 1.023 12 V CA -0.419 61.811 62.300 -0.116 0.000 0.857 12 V CB 1.244 33.035 31.823 -0.054 0.000 0.985 12 V HN 0.871 nan 8.190 nan 0.000 0.443 13 A N 4.838 127.602 122.820 -0.094 0.000 2.355 13 A HA 0.874 5.164 4.320 -0.050 0.000 0.324 13 A C -0.813 176.754 177.584 -0.027 0.000 1.117 13 A CA -0.591 51.417 52.037 -0.048 0.000 0.785 13 A CB 1.784 20.756 19.000 -0.046 0.000 1.254 13 A HN 0.593 nan 8.150 nan 0.000 0.453 14 V N 3.158 123.069 119.914 -0.005 0.000 2.398 14 V HA 0.390 4.480 4.120 -0.050 0.000 0.286 14 V C -0.434 175.670 176.094 0.016 0.000 1.026 14 V CA -0.107 62.200 62.300 0.013 0.000 0.868 14 V CB 1.127 32.957 31.823 0.012 0.000 0.982 14 V HN 0.695 nan 8.190 nan 0.000 0.443 15 I N 4.827 125.415 120.570 0.030 0.000 2.382 15 I HA 0.315 4.455 4.170 -0.050 0.000 0.285 15 I C 0.547 176.691 176.117 0.045 0.000 1.007 15 I CA -0.346 60.977 61.300 0.038 0.000 1.142 15 I CB 2.120 40.147 38.000 0.045 0.000 1.289 15 I HN 0.683 nan 8.210 nan 0.000 0.453 16 T N 1.595 116.169 114.554 0.034 0.000 2.910 16 T HA 0.456 4.776 4.350 -0.050 0.000 0.293 16 T C 1.081 175.800 174.700 0.033 0.000 1.015 16 T CA 0.259 62.380 62.100 0.034 0.000 1.094 16 T CB 1.532 70.412 68.868 0.019 0.000 0.968 16 T HN 1.029 nan 8.240 nan 0.000 0.521 17 G N 1.373 110.198 108.800 0.042 0.000 2.221 17 G HA2 -0.145 3.785 3.960 -0.050 0.000 0.265 17 G HA3 -0.145 3.785 3.960 -0.050 0.000 0.265 17 G C 0.775 175.693 174.900 0.029 0.000 1.041 17 G CA 0.097 45.215 45.100 0.029 0.000 0.807 17 G HN 1.479 nan 8.290 nan 0.000 0.502 18 G N -0.851 107.985 108.800 0.060 0.000 3.088 18 G HA2 0.475 4.405 3.960 -0.050 0.000 0.212 18 G HA3 0.475 4.405 3.960 -0.050 0.000 0.212 18 G C 1.342 176.265 174.900 0.038 0.000 1.173 18 G CA 1.231 46.363 45.100 0.054 0.000 0.779 18 G HN 1.412 nan 8.290 nan 0.000 0.540 19 A N -0.528 122.305 122.820 0.022 0.000 2.251 19 A HA 0.589 4.879 4.320 -0.050 0.000 0.209 19 A C 1.075 178.638 177.584 -0.035 0.000 1.187 19 A CA 0.627 52.641 52.037 -0.038 0.000 0.823 19 A CB 0.165 19.112 19.000 -0.088 0.000 0.846 19 A HN 0.331 nan 8.150 nan 0.000 0.486 20 S N -3.483 112.206 115.700 -0.018 0.000 2.607 20 S HA 0.562 5.002 4.470 -0.050 0.000 0.273 20 S C 0.745 175.332 174.600 -0.023 0.000 1.148 20 S CA 0.399 58.587 58.200 -0.021 0.000 0.833 20 S CB 0.817 64.004 63.200 -0.022 0.000 1.130 20 S HN 1.795 nan 8.310 nan 0.000 0.470 21 G N 2.381 111.169 108.800 -0.020 0.000 2.685 21 G HA2 -0.304 3.627 3.960 -0.050 0.000 0.329 21 G HA3 -0.304 3.627 3.960 -0.050 0.000 0.329 21 G C 0.926 175.795 174.900 -0.052 0.000 1.271 21 G CA 0.902 45.985 45.100 -0.028 0.000 1.003 21 G HN 0.927 nan 8.290 nan 0.000 0.549 22 L N 1.218 122.352 121.223 -0.148 0.000 2.027 22 L HA 0.064 4.374 4.340 -0.050 0.000 0.206 22 L C 3.380 180.198 176.870 -0.087 0.000 1.074 22 L CA 1.848 56.537 54.840 -0.251 0.000 0.745 22 L CB -1.180 40.420 42.059 -0.766 0.000 0.898 22 L HN 0.698 nan 8.230 nan 0.000 0.433 23 G N 0.526 109.277 108.800 -0.080 0.000 2.446 23 G HA2 -0.297 3.633 3.960 -0.050 0.000 0.217 23 G HA3 -0.297 3.633 3.960 -0.050 0.000 0.217 23 G C 1.600 176.520 174.900 0.033 0.000 1.168 23 G CA 0.932 46.039 45.100 0.011 0.000 0.771 23 G HN 0.234 nan 8.290 nan 0.000 0.551 24 L N 0.857 122.089 121.223 0.015 0.000 2.093 24 L HA 0.068 4.378 4.340 -0.050 0.000 0.208 24 L C 2.828 179.720 176.870 0.036 0.000 1.085 24 L CA 2.428 57.282 54.840 0.022 0.000 0.755 24 L CB -0.716 41.347 42.059 0.006 0.000 0.904 24 L HN 0.216 nan 8.230 nan 0.000 0.435 25 S N -1.557 114.172 115.700 0.048 0.000 2.382 25 S HA -0.191 4.249 4.470 -0.050 0.000 0.228 25 S C 1.884 176.535 174.600 0.085 0.000 1.027 25 S CA 1.780 60.023 58.200 0.071 0.000 0.991 25 S CB -0.422 62.836 63.200 0.096 0.000 0.823 25 S HN 0.679 nan 8.310 nan 0.000 0.469 26 T N 1.984 116.605 114.554 0.111 0.000 2.708 26 T HA -0.011 4.309 4.350 -0.050 0.000 0.266 26 T C 2.068 176.798 174.700 0.051 0.000 1.037 26 T CA 1.350 63.511 62.100 0.102 0.000 1.146 26 T CB -0.696 68.257 68.868 0.141 0.000 0.865 26 T HN 0.518 nan 8.240 nan 0.000 0.435 27 A N 1.825 124.673 122.820 0.046 0.000 1.902 27 A HA -0.136 4.154 4.320 -0.050 0.000 0.217 27 A C 2.246 179.841 177.584 0.018 0.000 1.181 27 A CA 1.668 53.720 52.037 0.024 0.000 0.623 27 A CB -0.475 18.542 19.000 0.029 0.000 0.818 27 A HN 0.478 nan 8.150 nan 0.000 0.443 28 K N -0.783 119.633 120.400 0.026 0.000 2.020 28 K HA -0.213 4.077 4.320 -0.050 0.000 0.212 28 K C 2.404 179.016 176.600 0.020 0.000 1.050 28 K CA 1.818 58.118 56.287 0.022 0.000 0.929 28 K CB -0.235 32.281 32.500 0.027 0.000 0.714 28 K HN 0.458 nan 8.250 nan 0.000 0.443 29 R N 1.119 121.637 120.500 0.030 0.000 2.073 29 R HA -0.101 4.209 4.340 -0.050 0.000 0.234 29 R C 2.280 178.583 176.300 0.006 0.000 1.134 29 R CA 1.253 57.368 56.100 0.025 0.000 0.952 29 R CB -0.191 30.130 30.300 0.036 0.000 0.850 29 R HN 0.152 nan 8.270 nan 0.000 0.433 30 L N -0.038 121.182 121.223 -0.004 0.000 2.093 30 L HA -0.131 4.179 4.340 -0.050 0.000 0.208 30 L C 2.388 179.241 176.870 -0.029 0.000 1.085 30 L CA 0.805 55.632 54.840 -0.023 0.000 0.755 30 L CB -0.294 41.746 42.059 -0.031 0.000 0.904 30 L HN 0.108 nan 8.230 nan 0.000 0.435 31 V N 0.262 120.161 119.914 -0.025 0.000 2.358 31 V HA -0.169 3.921 4.120 -0.050 0.000 0.246 31 V C 2.653 178.737 176.094 -0.017 0.000 1.047 31 V CA 1.897 64.179 62.300 -0.030 0.000 1.035 31 V CB -1.188 30.622 31.823 -0.022 0.000 0.658 31 V HN 0.558 nan 8.190 nan 0.000 0.452 32 G N -0.963 107.834 108.800 -0.005 0.000 2.485 32 G HA2 -0.267 3.663 3.960 -0.050 0.000 0.221 32 G HA3 -0.267 3.663 3.960 -0.050 0.000 0.221 32 G C 1.375 176.274 174.900 -0.002 0.000 1.115 32 G CA 0.658 45.759 45.100 0.001 0.000 0.751 32 G HN 0.587 nan 8.290 nan 0.000 0.567 33 Q N -0.689 119.107 119.800 -0.008 0.000 2.319 33 Q HA 0.302 4.612 4.340 -0.050 0.000 0.202 33 Q C 1.489 177.478 176.000 -0.018 0.000 0.896 33 Q CA 0.297 56.093 55.803 -0.011 0.000 0.942 33 Q CB 0.690 29.420 28.738 -0.014 0.000 1.083 33 Q HN 0.496 nan 8.270 nan 0.000 0.510 34 G N 0.626 109.412 108.800 -0.023 0.000 2.144 34 G HA2 -0.214 3.716 3.960 -0.050 0.000 0.218 34 G HA3 -0.214 3.716 3.960 -0.050 0.000 0.218 34 G C 0.147 175.019 174.900 -0.046 0.000 0.988 34 G CA -0.024 45.059 45.100 -0.029 0.000 0.659 34 G HN 0.475 nan 8.290 nan 0.000 0.522 35 A N -0.521 122.264 122.820 -0.060 0.000 2.252 35 A HA 0.890 5.180 4.320 -0.050 0.000 0.305 35 A C 0.523 178.021 177.584 -0.144 0.000 1.097 35 A CA 0.568 52.551 52.037 -0.090 0.000 0.849 35 A CB 0.839 19.789 19.000 -0.083 0.000 1.142 35 A HN 0.687 nan 8.150 nan 0.000 0.499 36 T N 0.609 115.025 114.554 -0.230 0.000 2.867 36 T HA 0.642 4.962 4.350 -0.050 0.000 0.282 36 T C -0.149 174.350 174.700 -0.336 0.000 1.000 36 T CA 0.296 62.153 62.100 -0.405 0.000 1.042 36 T CB 1.399 69.741 68.868 -0.877 0.000 0.973 36 T HN 1.148 nan 8.240 nan 0.000 0.465 37 A N 2.133 124.790 122.820 -0.272 0.000 2.386 37 A HA 0.770 5.061 4.320 -0.050 0.000 0.311 37 A C -0.991 176.568 177.584 -0.042 0.000 1.068 37 A CA -0.661 51.301 52.037 -0.126 0.000 0.743 37 A CB 1.435 20.407 19.000 -0.047 0.000 1.258 37 A HN 0.644 nan 8.150 nan 0.000 0.429 38 V N 3.449 123.379 119.914 0.026 0.000 2.326 38 V HA 0.285 4.376 4.120 -0.050 0.000 0.281 38 V C -0.384 175.770 176.094 0.100 0.000 1.015 38 V CA -0.218 62.147 62.300 0.108 0.000 0.823 38 V CB 0.966 32.863 31.823 0.123 0.000 1.009 38 V HN 0.724 nan 8.190 nan 0.000 0.436 39 L N 5.940 127.258 121.223 0.159 0.000 2.315 39 L HA 0.482 4.793 4.340 -0.050 0.000 0.283 39 L C -0.202 176.804 176.870 0.226 0.000 1.089 39 L CA -0.118 54.838 54.840 0.194 0.000 0.833 39 L CB 0.892 43.106 42.059 0.259 0.000 1.170 39 L HN 0.490 nan 8.230 nan 0.000 0.442 40 L N 4.635 125.937 121.223 0.132 0.000 2.262 40 L HA 0.529 4.839 4.340 -0.050 0.000 0.288 40 L C -0.823 176.128 176.870 0.136 0.000 1.035 40 L CA 0.156 55.038 54.840 0.070 0.000 0.820 40 L CB 0.878 42.948 42.059 0.017 0.000 1.204 40 L HN 0.680 nan 8.230 nan 0.000 0.424 41 D N 2.485 123.020 120.400 0.225 0.000 2.665 41 D HA 0.255 4.865 4.640 -0.050 0.000 0.287 41 D C -1.067 175.391 176.300 0.264 0.000 1.266 41 D CA -0.260 53.888 54.000 0.246 0.000 0.830 41 D CB 2.606 43.559 40.800 0.254 0.000 1.356 41 D HN 0.313 nan 8.370 nan 0.000 0.437 42 V N -0.460 119.564 119.914 0.185 0.000 2.881 42 V HA 0.344 4.434 4.120 -0.050 0.000 0.303 42 V C -1.744 174.495 176.094 0.242 0.000 1.070 42 V CA -0.840 61.552 62.300 0.152 0.000 1.074 42 V CB 0.768 32.642 31.823 0.085 0.000 1.012 42 V HN 0.478 nan 8.190 nan 0.000 0.482 43 P HA -0.031 nan 4.420 nan 0.000 0.221 43 P C 0.790 178.183 177.300 0.155 0.000 1.150 43 P CA 1.095 64.342 63.100 0.245 0.000 0.800 43 P CB -0.048 31.734 31.700 0.136 0.000 0.787 44 N N -0.417 118.337 118.700 0.090 0.000 2.521 44 N HA -0.031 4.679 4.740 -0.050 0.000 0.188 44 N C 0.978 176.493 175.510 0.008 0.000 1.146 44 N CA 0.339 53.414 53.050 0.041 0.000 0.893 44 N CB -0.495 38.011 38.487 0.031 0.000 0.975 44 N HN 0.289 nan 8.380 nan 0.000 0.451 45 S N 0.375 116.076 115.700 0.001 0.000 2.632 45 S HA 0.217 4.657 4.470 -0.050 0.000 0.267 45 S C 0.608 175.116 174.600 -0.152 0.000 1.193 45 S CA -0.601 57.563 58.200 -0.061 0.000 1.003 45 S CB 0.767 63.939 63.200 -0.047 0.000 1.073 45 S HN 0.128 nan 8.310 nan 0.000 0.553 46 E N -0.024 120.073 120.200 -0.170 0.000 2.349 46 E HA 0.210 4.530 4.350 -0.050 0.000 0.201 46 E C 1.462 177.846 176.600 -0.360 0.000 1.087 46 E CA -0.005 56.268 56.400 -0.211 0.000 1.128 46 E CB -0.488 29.137 29.700 -0.126 0.000 1.188 46 E HN 0.814 nan 8.360 nan 0.000 0.445 47 G N 1.666 110.052 108.800 -0.689 0.000 2.450 47 G HA2 -0.332 3.598 3.960 -0.050 0.000 0.220 47 G HA3 -0.332 3.598 3.960 -0.050 0.000 0.220 47 G C 1.559 175.944 174.900 -0.858 0.000 1.130 47 G CA 0.713 45.190 45.100 -1.038 0.000 0.760 47 G HN 0.208 nan 8.290 nan 0.000 0.557 48 E N 0.292 120.016 120.200 -0.792 0.000 2.072 48 E HA -0.029 4.291 4.350 -0.050 0.000 0.190 48 E C 2.658 179.188 176.600 -0.117 0.000 0.982 48 E CA 1.441 57.694 56.400 -0.245 0.000 0.803 48 E CB -0.556 29.111 29.700 -0.055 0.000 0.755 48 E HN 0.269 nan 8.360 nan 0.000 0.453 49 T N 1.308 115.778 114.554 -0.140 0.000 2.746 49 T HA -0.095 4.226 4.350 -0.050 0.000 0.267 49 T C 1.404 176.067 174.700 -0.062 0.000 1.039 49 T CA 1.271 63.325 62.100 -0.078 0.000 1.142 49 T CB -0.172 68.647 68.868 -0.081 0.000 0.866 49 T HN 0.151 nan 8.240 nan 0.000 0.444 50 E N 1.283 121.428 120.200 -0.092 0.000 2.110 50 E HA -0.021 4.299 4.350 -0.050 0.000 0.193 50 E C 2.501 179.088 176.600 -0.020 0.000 0.988 50 E CA 1.111 57.477 56.400 -0.057 0.000 0.804 50 E CB -0.431 29.225 29.700 -0.074 0.000 0.745 50 E HN 0.514 nan 8.360 nan 0.000 0.458 51 A N 1.312 124.125 122.820 -0.012 0.000 1.968 51 A HA -0.161 4.129 4.320 -0.050 0.000 0.217 51 A C 2.129 179.742 177.584 0.048 0.000 1.169 51 A CA 1.634 53.700 52.037 0.050 0.000 0.638 51 A CB -0.290 18.783 19.000 0.122 0.000 0.812 51 A HN 0.158 nan 8.150 nan 0.000 0.446 52 K N 0.267 120.684 120.400 0.028 0.000 2.025 52 K HA -0.123 4.167 4.320 -0.050 0.000 0.207 52 K C 1.867 178.479 176.600 0.020 0.000 1.049 52 K CA 1.575 57.879 56.287 0.028 0.000 0.933 52 K CB -0.168 32.341 32.500 0.015 0.000 0.714 52 K HN 0.387 nan 8.250 nan 0.000 0.438 53 K N 0.435 120.840 120.400 0.008 0.000 2.147 53 K HA -0.115 4.175 4.320 -0.050 0.000 0.205 53 K C 1.834 178.441 176.600 0.013 0.000 1.049 53 K CA 1.060 57.352 56.287 0.007 0.000 0.936 53 K CB -0.076 32.423 32.500 -0.001 0.000 0.722 53 K HN 0.232 nan 8.250 nan 0.000 0.446 54 L N 0.392 121.626 121.223 0.018 0.000 2.599 54 L HA 0.025 4.335 4.340 -0.050 0.000 0.230 54 L C 0.826 177.711 176.870 0.026 0.000 1.141 54 L CA -0.013 54.839 54.840 0.020 0.000 0.877 54 L CB -0.329 41.743 42.059 0.021 0.000 1.009 54 L HN 0.360 nan 8.230 nan 0.000 0.447 55 G N -0.713 108.106 108.800 0.032 0.000 2.760 55 G HA2 -0.221 3.709 3.960 -0.050 0.000 0.246 55 G HA3 -0.221 3.709 3.960 -0.050 0.000 0.246 55 G C 0.549 175.485 174.900 0.060 0.000 1.359 55 G CA -0.444 44.679 45.100 0.039 0.000 0.861 55 G HN 0.204 nan 8.290 nan 0.000 0.541 56 G N -0.744 108.096 108.800 0.067 0.000 2.920 56 G HA2 0.139 4.069 3.960 -0.050 0.000 0.208 56 G HA3 0.139 4.069 3.960 -0.050 0.000 0.208 56 G C 1.044 176.036 174.900 0.154 0.000 1.159 56 G CA 1.074 46.235 45.100 0.102 0.000 0.784 56 G HN 0.586 nan 8.290 nan 0.000 0.535 57 N N -0.193 118.562 118.700 0.093 0.000 2.383 57 N HA 0.069 4.779 4.740 -0.050 0.000 0.192 57 N C -0.573 174.928 175.510 -0.016 0.000 1.141 57 N CA -0.030 53.043 53.050 0.038 0.000 0.851 57 N CB 0.310 38.773 38.487 -0.040 0.000 0.976 57 N HN 0.186 nan 8.380 nan 0.000 0.465 58 C N 1.472 120.820 119.300 0.081 0.000 2.432 58 C HA 0.658 5.088 4.460 -0.050 0.000 0.334 58 C C -0.376 174.713 174.990 0.165 0.000 1.155 58 C CA -1.037 58.031 59.018 0.083 0.000 1.335 58 C CB -1.060 26.709 27.740 0.048 0.000 1.964 58 C HN 0.326 nan 8.230 nan 0.000 0.444 59 I N 2.192 122.898 120.570 0.226 0.000 2.846 59 I HA 0.731 4.871 4.170 -0.050 0.000 0.307 59 I C -1.064 175.206 176.117 0.254 0.000 1.053 59 I CA -0.715 60.725 61.300 0.233 0.000 1.050 59 I CB 1.681 39.818 38.000 0.228 0.000 1.239 59 I HN 0.517 nan 8.210 nan 0.000 0.439 60 F N 4.385 124.372 119.950 0.062 0.000 2.405 60 F HA 0.737 5.233 4.527 -0.051 0.000 0.355 60 F C -0.069 175.754 175.800 0.038 0.000 1.121 60 F CA -1.149 56.877 58.000 0.044 0.000 1.112 60 F CB 1.192 40.210 39.000 0.030 0.000 1.126 60 F HN 0.637 nan 8.300 nan 0.000 0.481 61 A N 9.062 131.592 122.820 -0.483 0.000 2.654 61 A HA 0.458 4.748 4.320 -0.050 0.000 0.345 61 A C -2.632 174.494 177.584 -0.764 0.000 1.368 61 A CA -1.706 50.016 52.037 -0.525 0.000 0.895 61 A CB -0.671 18.206 19.000 -0.206 0.000 1.143 61 A HN 0.539 nan 8.150 nan 0.000 0.490 62 P HA 0.234 nan 4.420 nan 0.000 0.260 62 P C -0.274 176.873 177.300 -0.255 0.000 1.185 62 P CA 0.820 63.513 63.100 -0.679 0.000 0.763 62 P CB 0.747 32.197 31.700 -0.418 0.000 0.776 63 A N 3.299 126.054 122.820 -0.107 0.000 2.565 63 A HA 0.369 4.659 4.320 -0.050 0.000 0.298 63 A C -0.906 176.675 177.584 -0.005 0.000 1.062 63 A CA -0.751 51.253 52.037 -0.056 0.000 0.723 63 A CB 1.080 20.041 19.000 -0.064 0.000 1.282 63 A HN 0.532 nan 8.150 nan 0.000 0.400 64 N N 1.365 120.066 118.700 0.001 0.000 2.499 64 N HA 0.276 4.986 4.740 -0.050 0.000 0.281 64 N C 1.188 176.701 175.510 0.006 0.000 1.098 64 N CA 0.342 53.400 53.050 0.013 0.000 0.979 64 N CB 1.826 40.322 38.487 0.015 0.000 1.121 64 N HN 0.996 nan 8.380 nan 0.000 0.466 65 V N 1.031 120.951 119.914 0.010 0.000 3.380 65 V HA -0.045 4.045 4.120 -0.050 0.000 0.268 65 V C 1.870 177.969 176.094 0.008 0.000 1.168 65 V CA 1.594 63.896 62.300 0.004 0.000 1.156 65 V CB -1.374 30.453 31.823 0.007 0.000 0.785 65 V HN 0.794 nan 8.190 nan 0.000 0.487 66 T N -2.717 111.845 114.554 0.013 0.000 3.067 66 T HA 0.056 4.376 4.350 -0.050 0.000 0.261 66 T C 1.138 175.847 174.700 0.015 0.000 1.110 66 T CA 0.885 62.996 62.100 0.018 0.000 1.113 66 T CB -0.181 68.698 68.868 0.020 0.000 0.917 66 T HN 0.539 nan 8.240 nan 0.000 0.499 67 S N 1.060 116.764 115.700 0.007 0.000 2.411 67 S HA 0.241 4.681 4.470 -0.050 0.000 0.294 67 S C 1.021 175.619 174.600 -0.004 0.000 1.115 67 S CA -0.665 57.537 58.200 0.003 0.000 1.071 67 S CB 1.054 64.254 63.200 -0.000 0.000 0.967 67 S HN 0.511 nan 8.310 nan 0.000 0.488 68 E N 4.406 124.605 120.200 -0.001 0.000 2.110 68 E HA -0.162 4.158 4.350 -0.050 0.000 0.193 68 E C 1.499 178.091 176.600 -0.015 0.000 0.988 68 E CA 1.237 57.633 56.400 -0.008 0.000 0.804 68 E CB 0.049 29.749 29.700 -0.001 0.000 0.745 68 E HN 0.730 nan 8.360 nan 0.000 0.458 69 K N 0.210 120.603 120.400 -0.011 0.000 2.057 69 K HA -0.134 4.156 4.320 -0.050 0.000 0.206 69 K C 2.139 178.726 176.600 -0.023 0.000 1.050 69 K CA 1.534 57.812 56.287 -0.016 0.000 0.935 69 K CB -0.014 32.479 32.500 -0.012 0.000 0.715 69 K HN 0.192 nan 8.250 nan 0.000 0.439 70 E N 0.411 120.597 120.200 -0.023 0.000 2.072 70 E HA -0.135 4.185 4.350 -0.050 0.000 0.191 70 E C 2.057 178.633 176.600 -0.040 0.000 0.985 70 E CA 1.078 57.459 56.400 -0.032 0.000 0.801 70 E CB 0.024 29.706 29.700 -0.029 0.000 0.750 70 E HN 0.020 nan 8.360 nan 0.000 0.452 71 V N 1.642 121.537 119.914 -0.033 0.000 2.358 71 V HA -0.270 3.820 4.120 -0.050 0.000 0.246 71 V C 2.180 178.250 176.094 -0.039 0.000 1.047 71 V CA 1.871 64.148 62.300 -0.037 0.000 1.035 71 V CB -0.560 31.242 31.823 -0.034 0.000 0.658 71 V HN 0.234 nan 8.190 nan 0.000 0.452 72 Q N 0.420 120.199 119.800 -0.036 0.000 2.135 72 Q HA -0.154 4.156 4.340 -0.050 0.000 0.204 72 Q C 2.333 178.312 176.000 -0.036 0.000 0.981 72 Q CA 1.866 57.648 55.803 -0.035 0.000 0.856 72 Q CB -0.487 28.233 28.738 -0.030 0.000 0.902 72 Q HN 0.661 nan 8.270 nan 0.000 0.425 73 A N 0.862 123.659 122.820 -0.039 0.000 1.968 73 A HA 0.039 4.329 4.320 -0.050 0.000 0.217 73 A C 2.247 179.799 177.584 -0.053 0.000 1.169 73 A CA 1.272 53.283 52.037 -0.044 0.000 0.638 73 A CB -0.579 18.393 19.000 -0.047 0.000 0.812 73 A HN 0.374 nan 8.150 nan 0.000 0.446 74 A N -0.314 122.471 122.820 -0.059 0.000 1.968 74 A HA 0.118 4.408 4.320 -0.050 0.000 0.217 74 A C 2.085 179.646 177.584 -0.038 0.000 1.169 74 A CA 1.108 53.105 52.037 -0.066 0.000 0.638 74 A CB -0.448 18.506 19.000 -0.076 0.000 0.812 74 A HN 0.448 nan 8.150 nan 0.000 0.446 75 L N -0.897 120.308 121.223 -0.030 0.000 2.056 75 L HA -0.134 4.176 4.340 -0.050 0.000 0.207 75 L C 2.748 179.610 176.870 -0.012 0.000 1.078 75 L CA 1.678 56.508 54.840 -0.016 0.000 0.749 75 L CB -0.915 41.131 42.059 -0.022 0.000 0.901 75 L HN 0.298 nan 8.230 nan 0.000 0.433 76 T N 0.409 114.948 114.554 -0.024 0.000 2.720 76 T HA -0.212 4.108 4.350 -0.050 0.000 0.268 76 T C 1.848 176.528 174.700 -0.033 0.000 1.037 76 T CA 1.495 63.579 62.100 -0.026 0.000 1.144 76 T CB -0.262 68.587 68.868 -0.031 0.000 0.864 76 T HN 0.143 nan 8.240 nan 0.000 0.444 77 L N 1.332 122.530 121.223 -0.042 0.000 2.042 77 L HA 0.014 4.324 4.340 -0.050 0.000 0.210 77 L C 2.575 179.415 176.870 -0.050 0.000 1.076 77 L CA 1.949 56.754 54.840 -0.059 0.000 0.749 77 L CB -0.898 41.121 42.059 -0.067 0.000 0.893 77 L HN 0.216 nan 8.230 nan 0.000 0.432 78 A N -0.610 122.215 122.820 0.009 0.000 1.902 78 A HA -0.260 4.030 4.320 -0.050 0.000 0.217 78 A C 2.482 180.119 177.584 0.088 0.000 1.181 78 A CA 2.010 54.106 52.037 0.097 0.000 0.623 78 A CB -0.646 18.429 19.000 0.125 0.000 0.818 78 A HN 0.512 nan 8.150 nan 0.000 0.443 79 K N -0.227 120.196 120.400 0.038 0.000 2.057 79 K HA -0.156 4.134 4.320 -0.050 0.000 0.206 79 K C 1.884 178.486 176.600 0.002 0.000 1.050 79 K CA 1.531 57.837 56.287 0.033 0.000 0.935 79 K CB -0.157 32.350 32.500 0.011 0.000 0.715 79 K HN 0.650 nan 8.250 nan 0.000 0.439 80 E N 0.508 120.687 120.200 -0.035 0.000 2.028 80 E HA -0.220 4.100 4.350 -0.050 0.000 0.191 80 E C 2.056 178.579 176.600 -0.128 0.000 0.988 80 E CA 1.336 57.697 56.400 -0.066 0.000 0.799 80 E CB -0.023 29.634 29.700 -0.072 0.000 0.755 80 E HN 0.137 nan 8.360 nan 0.000 0.447 81 K N 0.224 120.477 120.400 -0.245 0.000 2.057 81 K HA -0.125 4.165 4.320 -0.050 0.000 0.207 81 K C 1.307 177.569 176.600 -0.564 0.000 1.049 81 K CA 1.400 57.377 56.287 -0.517 0.000 0.931 81 K CB 0.001 32.002 32.500 -0.832 0.000 0.714 81 K HN 0.032 nan 8.250 nan 0.000 0.440 82 F N -2.033 117.914 119.950 -0.006 0.000 2.727 82 F HA 0.363 4.860 4.527 -0.049 0.000 0.302 82 F C 1.536 177.332 175.800 -0.005 0.000 1.107 82 F CA 0.199 58.196 58.000 -0.004 0.000 1.277 82 F CB 1.136 40.135 39.000 -0.003 0.000 1.079 82 F HN 0.245 nan 8.300 nan 0.000 0.594 83 G N 0.972 109.845 108.800 0.121 0.000 2.232 83 G HA2 -0.202 3.728 3.960 -0.050 0.000 0.226 83 G HA3 -0.202 3.728 3.960 -0.050 0.000 0.226 83 G C 0.405 175.339 174.900 0.057 0.000 0.996 83 G CA -0.007 45.134 45.100 0.068 0.000 0.626 83 G HN 0.526 nan 8.290 nan 0.000 0.509 84 R N -1.088 119.460 120.500 0.079 0.000 2.780 84 R HA 0.696 5.006 4.340 -0.050 0.000 0.280 84 R C -1.737 174.596 176.300 0.055 0.000 1.016 84 R CA -1.103 55.027 56.100 0.050 0.000 0.854 84 R CB 0.452 30.773 30.300 0.034 0.000 1.293 84 R HN 0.357 nan 8.270 nan 0.000 0.483 85 I N 1.202 121.789 120.570 0.028 0.000 2.447 85 I HA 0.263 4.403 4.170 -0.050 0.000 0.287 85 I C -0.295 175.823 176.117 0.001 0.000 1.023 85 I CA -0.772 60.539 61.300 0.018 0.000 1.083 85 I CB 2.144 40.151 38.000 0.012 0.000 1.245 85 I HN 0.680 nan 8.210 nan 0.000 0.434 86 D N 4.148 124.543 120.400 -0.008 0.000 2.324 86 D HA 0.146 4.756 4.640 -0.050 0.000 0.212 86 D C 0.291 176.579 176.300 -0.019 0.000 0.984 86 D CA 1.092 55.083 54.000 -0.014 0.000 0.885 86 D CB 1.446 42.234 40.800 -0.019 0.000 0.996 86 D HN 0.163 nan 8.370 nan 0.000 0.505 87 V N 0.475 120.376 119.914 -0.022 0.000 2.925 87 V HA 0.679 4.769 4.120 -0.050 0.000 0.311 87 V C -0.978 175.105 176.094 -0.019 0.000 1.104 87 V CA -1.030 61.255 62.300 -0.024 0.000 0.954 87 V CB 2.222 34.026 31.823 -0.031 0.000 1.022 87 V HN 0.103 nan 8.190 nan 0.000 0.427 88 A N 3.143 125.953 122.820 -0.017 0.000 2.356 88 A HA 0.886 5.176 4.320 -0.050 0.000 0.310 88 A C -1.247 176.335 177.584 -0.004 0.000 1.075 88 A CA -0.549 51.481 52.037 -0.012 0.000 0.746 88 A CB 1.830 20.819 19.000 -0.019 0.000 1.221 88 A HN 0.740 nan 8.150 nan 0.000 0.443 89 V N 3.730 123.650 119.914 0.010 0.000 2.378 89 V HA 0.280 4.370 4.120 -0.050 0.000 0.288 89 V C -0.455 175.661 176.094 0.036 0.000 1.016 89 V CA -0.983 61.336 62.300 0.032 0.000 0.840 89 V CB 1.469 33.323 31.823 0.053 0.000 0.994 89 V HN 0.851 nan 8.190 nan 0.000 0.431 90 N N 3.330 122.050 118.700 0.034 0.000 2.415 90 N HA 0.217 4.927 4.740 -0.050 0.000 0.246 90 N C 0.100 175.624 175.510 0.023 0.000 1.078 90 N CA -0.101 52.962 53.050 0.022 0.000 0.942 90 N CB 1.528 40.022 38.487 0.011 0.000 1.140 90 N HN 0.695 nan 8.380 nan 0.000 0.501 91 C N 0.596 119.900 119.300 0.007 0.000 3.724 91 C HA 0.294 4.724 4.460 -0.050 0.000 0.327 91 C C 1.255 176.226 174.990 -0.032 0.000 1.490 91 C CA -0.493 58.502 59.018 -0.037 0.000 1.825 91 C CB -0.648 27.055 27.740 -0.062 0.000 2.613 91 C HN 0.743 nan 8.230 nan 0.000 0.692 92 A N 1.158 123.974 122.820 -0.006 0.000 2.548 92 A HA 0.508 4.799 4.320 -0.050 0.000 0.247 92 A C 0.539 178.124 177.584 0.000 0.000 1.067 92 A CA 1.313 53.352 52.037 0.003 0.000 0.757 92 A CB -0.385 18.623 19.000 0.013 0.000 0.996 92 A HN 0.824 nan 8.150 nan 0.000 0.504 93 G N 1.060 109.866 108.800 0.010 0.000 2.655 93 G HA2 0.557 4.487 3.960 -0.050 0.000 0.296 93 G HA3 0.557 4.487 3.960 -0.050 0.000 0.296 93 G C -0.827 174.105 174.900 0.053 0.000 1.485 93 G CA -0.138 44.981 45.100 0.031 0.000 0.869 93 G HN 1.412 nan 8.290 nan 0.000 0.540 94 I N -1.368 119.253 120.570 0.084 0.000 3.206 94 I HA 1.006 5.146 4.170 -0.050 0.000 0.313 94 I C 0.033 176.222 176.117 0.121 0.000 1.103 94 I CA -1.563 59.780 61.300 0.072 0.000 0.985 94 I CB 2.290 40.316 38.000 0.043 0.000 1.240 94 I HN 0.938 nan 8.210 nan 0.000 0.464 95 A N 1.599 124.425 122.820 0.010 0.000 2.527 95 A HA 0.922 5.212 4.320 -0.050 0.000 0.293 95 A C -0.809 176.733 177.584 -0.070 0.000 1.117 95 A CA -0.401 51.564 52.037 -0.120 0.000 0.723 95 A CB 1.892 20.636 19.000 -0.428 0.000 1.313 95 A HN 1.462 nan 8.150 nan 0.000 0.411 96 V N -3.255 116.622 119.914 -0.061 0.000 3.159 96 V HA 0.977 5.067 4.120 -0.050 0.000 0.308 96 V C -0.396 175.684 176.094 -0.023 0.000 1.190 96 V CA -0.360 61.929 62.300 -0.018 0.000 1.037 96 V CB 1.573 33.413 31.823 0.028 0.000 1.060 96 V HN 2.243 nan 8.190 nan 0.000 0.437 97 A N 3.286 126.097 122.820 -0.015 0.000 2.545 97 A HA 0.904 5.195 4.320 -0.050 0.000 0.300 97 A C -0.878 176.712 177.584 0.011 0.000 1.252 97 A CA -0.334 51.706 52.037 0.004 0.000 0.753 97 A CB 0.102 19.097 19.000 -0.008 0.000 1.144 97 A HN 1.025 nan 8.150 nan 0.000 0.457 98 I N 1.790 122.384 120.570 0.040 0.000 2.571 98 I HA 0.262 4.402 4.170 -0.050 0.000 0.289 98 I C -0.255 175.943 176.117 0.135 0.000 1.115 98 I CA -0.658 60.634 61.300 -0.014 0.000 1.045 98 I CB 2.431 40.238 38.000 -0.322 0.000 1.238 98 I HN 0.475 nan 8.210 nan 0.000 0.424 99 K N 2.902 123.383 120.400 0.136 0.000 2.319 99 K HA 0.221 4.511 4.320 -0.050 0.000 0.265 99 K C 0.905 177.665 176.600 0.267 0.000 1.000 99 K CA -0.209 56.181 56.287 0.172 0.000 0.943 99 K CB 0.763 33.322 32.500 0.098 0.000 0.950 99 K HN 0.552 nan 8.250 nan 0.000 0.485 100 T N 0.721 115.423 114.554 0.248 0.000 2.708 100 T HA -0.190 4.130 4.350 -0.050 0.000 0.266 100 T C -0.249 174.625 174.700 0.290 0.000 1.037 100 T CA 1.453 63.700 62.100 0.245 0.000 1.146 100 T CB -0.182 68.773 68.868 0.145 0.000 0.865 100 T HN 0.553 nan 8.240 nan 0.000 0.435 101 Y N 0.881 121.247 120.300 0.110 0.000 2.362 101 Y HA 0.450 4.969 4.550 -0.051 0.000 0.326 101 Y C -1.144 174.828 175.900 0.120 0.000 1.083 101 Y CA -1.595 56.566 58.100 0.101 0.000 1.073 101 Y CB 1.000 39.497 38.460 0.061 0.000 1.211 101 Y HN 0.161 nan 8.280 nan 0.000 0.433 102 H N 5.588 124.305 119.070 -0.589 0.000 2.623 102 H HA 0.246 4.772 4.556 -0.050 0.000 0.299 102 H C 0.920 175.839 175.328 -0.681 0.000 1.052 102 H CA -0.038 55.742 56.048 -0.446 0.000 1.231 102 H CB 1.123 30.740 29.762 -0.242 0.000 1.389 102 H HN 0.955 nan 8.280 nan 0.000 0.469 103 E N 4.771 124.743 120.200 -0.380 0.000 2.106 103 E HA -0.190 4.130 4.350 -0.050 0.000 0.192 103 E C 1.606 178.190 176.600 -0.026 0.000 0.984 103 E CA 1.222 57.491 56.400 -0.219 0.000 0.806 103 E CB 0.272 29.968 29.700 -0.006 0.000 0.750 103 E HN 0.803 nan 8.360 nan 0.000 0.458 104 K N 0.340 120.798 120.400 0.098 0.000 2.057 104 K HA -0.137 4.153 4.320 -0.050 0.000 0.207 104 K C 1.639 178.266 176.600 0.046 0.000 1.049 104 K CA 1.279 57.626 56.287 0.100 0.000 0.931 104 K CB -0.125 32.449 32.500 0.124 0.000 0.714 104 K HN -0.137 nan 8.250 nan 0.000 0.440 105 K N 0.796 121.190 120.400 -0.011 0.000 2.404 105 K HA 0.043 4.333 4.320 -0.050 0.000 0.194 105 K C -0.154 176.392 176.600 -0.090 0.000 1.023 105 K CA 0.172 56.383 56.287 -0.126 0.000 1.094 105 K CB -0.070 32.239 32.500 -0.319 0.000 0.841 105 K HN 0.285 nan 8.250 nan 0.000 0.523 106 N N 1.860 120.514 118.700 -0.077 0.000 2.714 106 N HA -0.249 4.461 4.740 -0.050 0.000 0.252 106 N C -1.140 174.365 175.510 -0.009 0.000 1.014 106 N CA 0.552 53.587 53.050 -0.025 0.000 0.735 106 N CB -0.872 37.666 38.487 0.085 0.000 0.924 106 N HN 0.405 nan 8.380 nan 0.000 0.540 107 Q N -0.079 119.629 119.800 -0.154 0.000 2.325 107 Q HA 0.540 4.850 4.340 -0.050 0.000 0.262 107 Q C -0.786 175.244 176.000 0.050 0.000 0.968 107 Q CA -0.852 54.919 55.803 -0.053 0.000 0.877 107 Q CB 1.162 29.818 28.738 -0.138 0.000 1.253 107 Q HN 0.169 nan 8.270 nan 0.000 0.448 108 V N 3.987 124.009 119.914 0.181 0.000 2.546 108 V HA 0.099 4.189 4.120 -0.050 0.000 0.284 108 V C 0.427 176.637 176.094 0.194 0.000 1.050 108 V CA -0.704 61.757 62.300 0.267 0.000 0.981 108 V CB 1.034 32.995 31.823 0.230 0.000 0.990 108 V HN 0.796 nan 8.190 nan 0.000 0.474 109 H N 3.466 122.600 119.070 0.108 0.000 3.001 109 H HA 0.034 4.560 4.556 -0.049 0.000 0.334 109 H C 0.414 175.783 175.328 0.068 0.000 1.034 109 H CA 0.559 56.659 56.048 0.087 0.000 1.420 109 H CB 1.036 30.858 29.762 0.099 0.000 1.405 109 H HN 0.893 nan 8.280 nan 0.000 0.593 110 T N 2.405 117.108 114.554 0.249 0.000 2.910 110 T HA 0.085 4.405 4.350 -0.050 0.000 0.293 110 T C 1.597 176.457 174.700 0.266 0.000 1.015 110 T CA -0.839 61.379 62.100 0.196 0.000 1.094 110 T CB 1.085 70.016 68.868 0.104 0.000 0.968 110 T HN 0.484 nan 8.240 nan 0.000 0.521 111 L N 1.752 123.062 121.223 0.146 0.000 2.093 111 L HA -0.041 4.269 4.340 -0.050 0.000 0.208 111 L C 2.712 179.691 176.870 0.182 0.000 1.085 111 L CA 1.842 56.755 54.840 0.122 0.000 0.755 111 L CB -0.984 41.105 42.059 0.052 0.000 0.904 111 L HN 0.910 nan 8.230 nan 0.000 0.435 112 E N -1.353 118.934 120.200 0.144 0.000 2.110 112 E HA -0.261 4.059 4.350 -0.050 0.000 0.193 112 E C 1.416 178.116 176.600 0.166 0.000 0.988 112 E CA 1.561 58.040 56.400 0.132 0.000 0.804 112 E CB -0.727 29.024 29.700 0.084 0.000 0.745 112 E HN 0.535 nan 8.360 nan 0.000 0.458 113 D N 0.191 120.717 120.400 0.210 0.000 2.178 113 D HA -0.073 4.537 4.640 -0.050 0.000 0.202 113 D C 1.680 178.180 176.300 0.333 0.000 0.974 113 D CA 0.606 54.736 54.000 0.217 0.000 0.841 113 D CB -0.367 40.516 40.800 0.139 0.000 0.953 113 D HN 0.176 nan 8.370 nan 0.000 0.478 114 F N 1.377 121.488 119.950 0.269 0.000 2.163 114 F HA -0.164 4.331 4.527 -0.052 0.000 0.297 114 F C 2.533 178.369 175.800 0.061 0.000 1.094 114 F CA 1.138 59.210 58.000 0.119 0.000 1.290 114 F CB 0.017 38.982 39.000 -0.059 0.000 1.017 114 F HN -0.185 nan 8.300 nan 0.000 0.483 115 Q N 0.820 120.800 119.800 0.300 0.000 2.135 115 Q HA -0.253 4.057 4.340 -0.050 0.000 0.204 115 Q C 2.365 178.396 176.000 0.051 0.000 0.981 115 Q CA 2.073 57.966 55.803 0.150 0.000 0.856 115 Q CB -0.389 28.435 28.738 0.142 0.000 0.902 115 Q HN 0.475 nan 8.270 nan 0.000 0.425 116 R N -0.962 119.578 120.500 0.065 0.000 2.115 116 R HA -0.064 4.246 4.340 -0.050 0.000 0.226 116 R C 1.775 178.077 176.300 0.003 0.000 1.100 116 R CA 1.332 57.453 56.100 0.035 0.000 0.980 116 R CB -0.138 30.191 30.300 0.048 0.000 0.875 116 R HN 0.233 nan 8.270 nan 0.000 0.445 117 V N 1.422 121.324 119.914 -0.020 0.000 2.358 117 V HA -0.204 3.886 4.120 -0.050 0.000 0.246 117 V C 2.397 178.421 176.094 -0.116 0.000 1.047 117 V CA 1.193 63.464 62.300 -0.048 0.000 1.035 117 V CB -0.292 31.501 31.823 -0.051 0.000 0.658 117 V HN 0.321 nan 8.190 nan 0.000 0.452 118 I N 0.459 120.911 120.570 -0.196 0.000 2.394 118 I HA -0.205 3.935 4.170 -0.050 0.000 0.251 118 I C 2.290 178.359 176.117 -0.080 0.000 1.136 118 I CA 1.483 62.670 61.300 -0.188 0.000 1.425 118 I CB -1.505 36.368 38.000 -0.211 0.000 1.079 118 I HN 0.493 nan 8.210 nan 0.000 0.425 119 N N 0.592 119.266 118.700 -0.043 0.000 2.142 119 N HA -0.121 4.589 4.740 -0.050 0.000 0.186 119 N C 1.936 177.444 175.510 -0.004 0.000 1.023 119 N CA 1.000 54.045 53.050 -0.008 0.000 0.852 119 N CB 0.414 38.907 38.487 0.009 0.000 0.998 119 N HN 0.057 nan 8.380 nan 0.000 0.424 120 V N 1.287 121.197 119.914 -0.007 0.000 2.323 120 V HA -0.123 3.967 4.120 -0.050 0.000 0.244 120 V C 1.736 177.825 176.094 -0.008 0.000 1.041 120 V CA 1.469 63.769 62.300 0.001 0.000 1.025 120 V CB -0.562 31.266 31.823 0.009 0.000 0.656 120 V HN 0.363 nan 8.190 nan 0.000 0.451 121 N N -0.465 118.216 118.700 -0.031 0.000 2.251 121 N HA -0.007 4.704 4.740 -0.050 0.000 0.181 121 N C 1.425 176.903 175.510 -0.053 0.000 1.019 121 N CA 0.941 53.961 53.050 -0.050 0.000 0.862 121 N CB -0.107 38.325 38.487 -0.091 0.000 0.992 121 N HN 0.366 nan 8.380 nan 0.000 0.429 122 L N 0.098 121.286 121.223 -0.058 0.000 2.262 122 L HA 0.347 4.657 4.340 -0.050 0.000 0.197 122 L C 1.691 178.574 176.870 0.021 0.000 1.073 122 L CA 1.000 55.817 54.840 -0.039 0.000 0.800 122 L CB -0.394 41.616 42.059 -0.081 0.000 0.987 122 L HN 0.003 nan 8.230 nan 0.000 0.470 123 I N -0.152 120.430 120.570 0.019 0.000 2.439 123 I HA -0.117 4.023 4.170 -0.050 0.000 0.251 123 I C 2.311 178.484 176.117 0.093 0.000 1.139 123 I CA 1.158 62.501 61.300 0.071 0.000 1.438 123 I CB -0.705 37.320 38.000 0.041 0.000 1.085 123 I HN 0.425 nan 8.210 nan 0.000 0.427 124 G N -0.225 108.604 108.800 0.047 0.000 2.408 124 G HA2 -0.192 3.738 3.960 -0.050 0.000 0.217 124 G HA3 -0.192 3.738 3.960 -0.050 0.000 0.217 124 G C 1.669 176.589 174.900 0.034 0.000 1.150 124 G CA 1.165 46.286 45.100 0.035 0.000 0.776 124 G HN 0.231 nan 8.290 nan 0.000 0.542 125 T N 0.474 115.053 114.554 0.042 0.000 2.821 125 T HA -0.069 4.251 4.350 -0.050 0.000 0.267 125 T C 1.882 176.620 174.700 0.063 0.000 1.046 125 T CA 0.865 62.986 62.100 0.036 0.000 1.139 125 T CB -0.241 68.645 68.868 0.030 0.000 0.871 125 T HN 0.232 nan 8.240 nan 0.000 0.454 126 F N 2.630 122.565 119.950 -0.025 0.000 2.216 126 F HA -0.056 4.440 4.527 -0.051 0.000 0.300 126 F C 2.074 177.865 175.800 -0.015 0.000 1.085 126 F CA 0.963 58.951 58.000 -0.020 0.000 1.326 126 F CB -0.407 38.580 39.000 -0.021 0.000 1.027 126 F HN 0.080 nan 8.300 nan 0.000 0.497 127 N N 0.165 118.841 118.700 -0.041 0.000 2.120 127 N HA -0.162 4.549 4.740 -0.050 0.000 0.188 127 N C 1.743 177.154 175.510 -0.165 0.000 1.024 127 N CA 1.868 54.853 53.050 -0.109 0.000 0.852 127 N CB -0.430 38.060 38.487 0.005 0.000 1.003 127 N HN 0.188 nan 8.380 nan 0.000 0.424 128 V N 0.886 120.732 119.914 -0.113 0.000 2.358 128 V HA -0.156 3.934 4.120 -0.050 0.000 0.246 128 V C 2.275 178.278 176.094 -0.152 0.000 1.047 128 V CA 1.304 63.543 62.300 -0.103 0.000 1.035 128 V CB -0.455 31.335 31.823 -0.055 0.000 0.658 128 V HN 0.332 nan 8.190 nan 0.000 0.452 129 I N 0.732 121.182 120.570 -0.200 0.000 2.163 129 I HA -0.293 3.847 4.170 -0.050 0.000 0.243 129 I C 2.835 178.771 176.117 -0.302 0.000 1.085 129 I CA 2.170 63.340 61.300 -0.217 0.000 1.347 129 I CB -0.509 37.366 38.000 -0.208 0.000 1.044 129 I HN 0.411 nan 8.210 nan 0.000 0.408 130 R N 1.469 121.657 120.500 -0.520 0.000 2.092 130 R HA -0.112 4.198 4.340 -0.050 0.000 0.231 130 R C 1.988 178.148 176.300 -0.234 0.000 1.119 130 R CA 1.351 57.171 56.100 -0.467 0.000 0.970 130 R CB -0.562 29.345 30.300 -0.655 0.000 0.864 130 R HN 0.342 nan 8.270 nan 0.000 0.440 131 L N 0.716 121.820 121.223 -0.199 0.000 2.307 131 L HA 0.055 4.366 4.340 -0.050 0.000 0.211 131 L C 2.422 179.239 176.870 -0.088 0.000 1.099 131 L CA 0.012 54.783 54.840 -0.115 0.000 0.816 131 L CB 0.019 42.022 42.059 -0.093 0.000 0.952 131 L HN 0.042 nan 8.230 nan 0.000 0.455 132 V N 0.304 120.163 119.914 -0.091 0.000 2.515 132 V HA -0.219 3.871 4.120 -0.050 0.000 0.250 132 V C 2.638 178.697 176.094 -0.059 0.000 1.058 132 V CA 1.638 63.900 62.300 -0.062 0.000 1.064 132 V CB 0.006 31.796 31.823 -0.055 0.000 0.675 132 V HN 0.429 nan 8.190 nan 0.000 0.461 133 A N 0.042 122.816 122.820 -0.076 0.000 1.948 133 A HA -0.134 4.156 4.320 -0.050 0.000 0.220 133 A C 2.310 179.870 177.584 -0.041 0.000 1.177 133 A CA 2.048 54.051 52.037 -0.057 0.000 0.636 133 A CB -1.207 17.753 19.000 -0.066 0.000 0.815 133 A HN 0.624 nan 8.150 nan 0.000 0.449 134 G N -1.061 107.712 108.800 -0.045 0.000 2.464 134 G HA2 0.049 3.979 3.960 -0.050 0.000 0.217 134 G HA3 0.049 3.979 3.960 -0.050 0.000 0.217 134 G C 1.422 176.308 174.900 -0.024 0.000 1.138 134 G CA 0.985 46.067 45.100 -0.030 0.000 0.793 134 G HN 0.314 nan 8.290 nan 0.000 0.539 135 V N 1.188 121.086 119.914 -0.027 0.000 2.295 135 V HA -0.189 3.901 4.120 -0.050 0.000 0.246 135 V C 2.838 178.925 176.094 -0.013 0.000 1.049 135 V CA 1.952 64.242 62.300 -0.017 0.000 1.024 135 V CB -0.438 31.376 31.823 -0.016 0.000 0.648 135 V HN 0.355 nan 8.190 nan 0.000 0.447 136 M N 0.463 120.053 119.600 -0.017 0.000 2.374 136 M HA -0.052 4.398 4.480 -0.050 0.000 0.264 136 M C 2.106 178.400 176.300 -0.011 0.000 1.067 136 M CA 1.622 56.914 55.300 -0.013 0.000 1.103 136 M CB -0.674 31.916 32.600 -0.017 0.000 1.402 136 M HN 0.491 nan 8.290 nan 0.000 0.444 137 G N -0.185 108.607 108.800 -0.013 0.000 2.559 137 G HA2 -0.181 3.749 3.960 -0.050 0.000 0.216 137 G HA3 -0.181 3.749 3.960 -0.050 0.000 0.216 137 G C 1.322 176.219 174.900 -0.006 0.000 1.126 137 G CA 0.316 45.410 45.100 -0.010 0.000 0.778 137 G HN 0.509 nan 8.290 nan 0.000 0.543 138 Q N -0.010 119.786 119.800 -0.006 0.000 2.389 138 Q HA 0.066 4.376 4.340 -0.050 0.000 0.204 138 Q C 0.286 176.286 176.000 -0.001 0.000 0.944 138 Q CA -0.182 55.619 55.803 -0.003 0.000 0.908 138 Q CB 0.188 28.924 28.738 -0.003 0.000 1.002 138 Q HN 0.283 nan 8.270 nan 0.000 0.493 139 N N 1.882 120.582 118.700 -0.001 0.000 2.508 139 N HA 0.014 4.724 4.740 -0.050 0.000 0.264 139 N C -0.273 175.238 175.510 0.001 0.000 1.216 139 N CA 0.043 53.094 53.050 0.001 0.000 0.943 139 N CB 0.795 39.282 38.487 0.001 0.000 1.113 139 N HN 0.094 nan 8.380 nan 0.000 0.447 140 E N 2.138 122.339 120.200 0.002 0.000 2.392 140 E HA 0.173 4.493 4.350 -0.050 0.000 0.264 140 E C -2.248 174.353 176.600 0.002 0.000 1.024 140 E CA -1.254 55.148 56.400 0.002 0.000 0.903 140 E CB 0.258 29.960 29.700 0.003 0.000 0.963 140 E HN 0.304 nan 8.360 nan 0.000 0.432 141 P HA 0.058 nan 4.420 nan 0.000 0.269 141 P C -0.765 176.537 177.300 0.004 0.000 1.209 141 P CA -0.239 62.863 63.100 0.003 0.000 0.776 141 P CB 0.451 32.153 31.700 0.005 0.000 0.876 142 D N 0.860 121.262 120.400 0.004 0.000 2.398 142 D HA 0.082 4.692 4.640 -0.050 0.000 0.264 142 D C 1.637 177.940 176.300 0.005 0.000 1.263 142 D CA 0.035 54.038 54.000 0.004 0.000 1.037 142 D CB -0.773 40.029 40.800 0.003 0.000 1.101 142 D HN 0.334 nan 8.370 nan 0.000 0.551 143 Q N -0.803 119.000 119.800 0.004 0.000 2.234 143 Q HA 0.048 4.359 4.340 -0.050 0.000 0.206 143 Q C 1.923 177.928 176.000 0.008 0.000 0.980 143 Q CA 1.881 57.687 55.803 0.005 0.000 0.869 143 Q CB -1.184 27.555 28.738 0.002 0.000 0.912 143 Q HN 0.751 nan 8.270 nan 0.000 0.436 144 G N -1.820 106.987 108.800 0.012 0.000 3.609 144 G HA2 0.439 4.369 3.960 -0.050 0.000 0.280 144 G HA3 0.439 4.369 3.960 -0.050 0.000 0.280 144 G C 1.155 176.069 174.900 0.023 0.000 1.155 144 G CA 0.424 45.535 45.100 0.019 0.000 0.876 144 G HN 1.501 nan 8.290 nan 0.000 0.535 145 G N -0.612 108.198 108.800 0.016 0.000 2.179 145 G HA2 -0.299 3.631 3.960 -0.050 0.000 0.260 145 G HA3 -0.299 3.631 3.960 -0.050 0.000 0.260 145 G C 0.393 175.300 174.900 0.012 0.000 0.977 145 G CA 0.470 45.579 45.100 0.015 0.000 0.641 145 G HN 0.768 nan 8.290 nan 0.000 0.533 146 Q N -0.064 119.743 119.800 0.012 0.000 2.261 146 Q HA 0.632 4.942 4.340 -0.050 0.000 0.252 146 Q C 1.358 177.360 176.000 0.003 0.000 0.915 146 Q CA -0.586 55.221 55.803 0.008 0.000 0.915 146 Q CB 0.443 29.186 28.738 0.009 0.000 1.204 146 Q HN 0.438 nan 8.270 nan 0.000 0.421 147 R N 1.934 122.434 120.500 -0.001 0.000 2.373 147 R HA 0.311 4.621 4.340 -0.050 0.000 0.221 147 R C -0.041 176.255 176.300 -0.007 0.000 0.893 147 R CA 0.343 56.441 56.100 -0.003 0.000 1.049 147 R CB 1.343 31.641 30.300 -0.004 0.000 1.119 147 R HN 0.740 nan 8.270 nan 0.000 0.535 148 G N -0.127 108.668 108.800 -0.009 0.000 2.368 148 G HA2 0.370 4.300 3.960 -0.050 0.000 0.293 148 G HA3 0.370 4.300 3.960 -0.050 0.000 0.293 148 G C -1.796 173.095 174.900 -0.015 0.000 1.467 148 G CA -0.569 44.523 45.100 -0.013 0.000 0.804 148 G HN -0.094 nan 8.290 nan 0.000 0.535 149 V N 0.586 120.489 119.914 -0.019 0.000 2.709 149 V HA 0.655 4.745 4.120 -0.050 0.000 0.308 149 V C -0.372 175.709 176.094 -0.023 0.000 1.062 149 V CA -0.618 61.669 62.300 -0.022 0.000 0.901 149 V CB 1.762 33.570 31.823 -0.025 0.000 1.003 149 V HN 0.701 nan 8.190 nan 0.000 0.425 150 I N 4.989 125.547 120.570 -0.022 0.000 2.465 150 I HA 0.556 4.696 4.170 -0.050 0.000 0.291 150 I C -1.005 175.103 176.117 -0.014 0.000 1.014 150 I CA -0.465 60.824 61.300 -0.019 0.000 1.093 150 I CB 2.154 40.142 38.000 -0.021 0.000 1.267 150 I HN 0.454 nan 8.210 nan 0.000 0.431 151 I N 6.448 127.013 120.570 -0.009 0.000 2.418 151 I HA 0.345 4.485 4.170 -0.050 0.000 0.287 151 I C -0.545 175.584 176.117 0.020 0.000 1.008 151 I CA -0.511 60.786 61.300 -0.005 0.000 1.104 151 I CB 1.328 39.314 38.000 -0.023 0.000 1.264 151 I HN 0.519 nan 8.210 nan 0.000 0.438 152 N N 3.769 122.484 118.700 0.025 0.000 2.459 152 N HA 0.511 5.221 4.740 -0.050 0.000 0.288 152 N C -0.836 174.708 175.510 0.057 0.000 1.186 152 N CA -0.609 52.461 53.050 0.034 0.000 0.917 152 N CB 2.029 40.528 38.487 0.019 0.000 1.219 152 N HN 0.372 nan 8.380 nan 0.000 0.525 153 T N 0.458 115.037 114.554 0.042 0.000 2.791 153 T HA 0.572 4.892 4.350 -0.050 0.000 0.288 153 T C 0.547 175.229 174.700 -0.030 0.000 0.999 153 T CA -0.558 61.565 62.100 0.039 0.000 0.952 153 T CB 1.443 70.307 68.868 -0.007 0.000 0.938 153 T HN 0.598 nan 8.240 nan 0.000 0.444 154 A N 2.943 125.745 122.820 -0.030 0.000 3.770 154 A HA 0.942 5.232 4.320 -0.050 0.000 0.186 154 A C 0.586 178.103 177.584 -0.112 0.000 1.796 154 A CA -0.293 51.678 52.037 -0.110 0.000 1.822 154 A CB 0.077 19.012 19.000 -0.108 0.000 1.392 154 A HN 0.903 nan 8.150 nan 0.000 0.461 155 S N -3.279 112.365 115.700 -0.093 0.000 2.714 155 S HA 0.230 4.670 4.470 -0.050 0.000 0.284 155 S C 0.402 175.003 174.600 0.001 0.000 1.019 155 S CA 0.160 58.358 58.200 -0.003 0.000 0.856 155 S CB 0.485 63.697 63.200 0.019 0.000 1.075 155 S HN 1.908 nan 8.310 nan 0.000 0.455 156 V N 2.148 122.145 119.914 0.138 0.000 2.688 156 V HA 0.099 4.189 4.120 -0.050 0.000 0.256 156 V C 2.370 178.534 176.094 0.117 0.000 1.084 156 V CA 2.359 64.793 62.300 0.223 0.000 1.103 156 V CB -1.616 30.348 31.823 0.235 0.000 0.688 156 V HN 1.312 nan 8.190 nan 0.000 0.480 157 A N 0.538 123.407 122.820 0.081 0.000 2.125 157 A HA 0.182 4.472 4.320 -0.050 0.000 0.219 157 A C 2.391 179.908 177.584 -0.112 0.000 1.156 157 A CA 1.671 53.748 52.037 0.067 0.000 0.671 157 A CB -0.812 18.325 19.000 0.228 0.000 0.794 157 A HN 1.056 nan 8.150 nan 0.000 0.459 158 A N -1.667 120.936 122.820 -0.362 0.000 2.121 158 A HA 0.187 4.477 4.320 -0.050 0.000 0.218 158 A C 1.517 178.720 177.584 -0.635 0.000 1.154 158 A CA 1.341 53.011 52.037 -0.613 0.000 0.679 158 A CB -0.466 17.921 19.000 -1.021 0.000 0.795 158 A HN 0.523 nan 8.150 nan 0.000 0.458 159 F N -1.678 118.287 119.950 0.025 0.000 2.699 159 F HA 0.273 4.805 4.527 0.008 0.000 0.295 159 F C 0.763 176.584 175.800 0.035 0.000 1.052 159 F CA 0.092 58.108 58.000 0.027 0.000 1.239 159 F CB 0.348 39.364 39.000 0.026 0.000 1.018 159 F HN 0.055 nan 8.300 nan 0.000 0.627 160 E N 0.501 120.824 120.200 0.204 0.000 3.846 160 E HA 0.312 4.632 4.350 -0.050 0.000 0.216 160 E C 0.390 177.053 176.600 0.104 0.000 1.092 160 E CA -0.354 56.130 56.400 0.140 0.000 1.370 160 E CB 0.565 30.344 29.700 0.132 0.000 1.227 160 E HN 0.180 nan 8.360 nan 0.000 0.442 161 G N 1.193 110.045 108.800 0.086 0.000 2.265 161 G HA2 -0.081 3.849 3.960 -0.050 0.000 0.240 161 G HA3 -0.081 3.849 3.960 -0.050 0.000 0.240 161 G C 0.071 175.025 174.900 0.089 0.000 1.270 161 G CA -0.079 45.075 45.100 0.090 0.000 0.901 161 G HN 0.183 nan 8.290 nan 0.000 0.507 162 Q N 0.274 120.129 119.800 0.092 0.000 2.185 162 Q HA 0.304 4.614 4.340 -0.050 0.000 0.225 162 Q C 0.305 176.352 176.000 0.079 0.000 0.983 162 Q CA -0.956 54.894 55.803 0.079 0.000 0.950 162 Q CB 1.625 30.407 28.738 0.074 0.000 1.176 162 Q HN 0.352 nan 8.270 nan 0.000 0.510 163 V N 1.032 120.986 119.914 0.067 0.000 2.644 163 V HA 0.002 4.092 4.120 -0.050 0.000 0.305 163 V C 1.283 177.420 176.094 0.071 0.000 1.053 163 V CA 2.050 64.387 62.300 0.062 0.000 1.186 163 V CB -0.065 31.782 31.823 0.040 0.000 0.895 163 V HN 1.132 nan 8.190 nan 0.000 0.490 164 G N 3.615 112.470 108.800 0.092 0.000 2.175 164 G HA2 -0.248 3.682 3.960 -0.050 0.000 0.244 164 G HA3 -0.248 3.682 3.960 -0.050 0.000 0.244 164 G C 0.463 175.444 174.900 0.136 0.000 0.982 164 G CA 0.397 45.563 45.100 0.110 0.000 0.641 164 G HN 0.693 nan 8.290 nan 0.000 0.527 165 Q N -0.272 119.611 119.800 0.138 0.000 2.188 165 Q HA 0.594 4.904 4.340 -0.050 0.000 0.212 165 Q C 2.396 178.510 176.000 0.189 0.000 0.846 165 Q CA 0.416 56.318 55.803 0.166 0.000 0.989 165 Q CB 0.634 29.471 28.738 0.166 0.000 1.114 165 Q HN 0.622 nan 8.270 nan 0.000 0.488 166 A N 1.224 124.162 122.820 0.197 0.000 1.883 166 A HA -0.214 4.076 4.320 -0.050 0.000 0.217 166 A C 2.239 179.948 177.584 0.209 0.000 1.186 166 A CA 1.974 54.130 52.037 0.198 0.000 0.624 166 A CB -0.513 18.605 19.000 0.197 0.000 0.822 166 A HN 0.439 nan 8.150 nan 0.000 0.444 167 A N -1.839 121.104 122.820 0.205 0.000 1.873 167 A HA -0.082 4.208 4.320 -0.050 0.000 0.215 167 A C 2.178 179.691 177.584 -0.119 0.000 1.186 167 A CA 1.668 53.628 52.037 -0.129 0.000 0.616 167 A CB -0.847 18.133 19.000 -0.033 0.000 0.823 167 A HN 0.691 nan 8.150 nan 0.000 0.442 168 Y N 1.320 121.572 120.300 -0.080 0.000 2.181 168 Y HA -0.189 4.332 4.550 -0.048 0.000 0.288 168 Y C 2.786 178.630 175.900 -0.093 0.000 1.146 168 Y CA 1.696 59.744 58.100 -0.085 0.000 1.164 168 Y CB -0.380 38.060 38.460 -0.032 0.000 0.982 168 Y HN 0.307 nan 8.280 nan 0.000 0.515 169 S N 0.129 115.835 115.700 0.009 0.000 2.368 169 S HA -0.204 4.236 4.470 -0.050 0.000 0.225 169 S C 2.282 176.794 174.600 -0.146 0.000 1.030 169 S CA 0.999 59.144 58.200 -0.093 0.000 0.999 169 S CB -0.805 62.400 63.200 0.009 0.000 0.844 169 S HN 0.624 nan 8.310 nan 0.000 0.459 170 A N 1.829 124.588 122.820 -0.102 0.000 1.883 170 A HA -0.139 4.151 4.320 -0.050 0.000 0.217 170 A C 2.394 179.864 177.584 -0.189 0.000 1.186 170 A CA 2.157 54.134 52.037 -0.100 0.000 0.624 170 A CB -1.054 17.912 19.000 -0.057 0.000 0.822 170 A HN 0.632 nan 8.150 nan 0.000 0.444 171 S N -0.730 114.806 115.700 -0.272 0.000 2.402 171 S HA -0.109 4.331 4.470 -0.050 0.000 0.229 171 S C 1.755 176.194 174.600 -0.269 0.000 1.021 171 S CA 1.336 59.379 58.200 -0.262 0.000 0.974 171 S CB -0.175 62.861 63.200 -0.274 0.000 0.800 171 S HN 0.415 nan 8.310 nan 0.000 0.484 172 K N 1.202 121.385 120.400 -0.363 0.000 2.243 172 K HA 0.216 4.506 4.320 -0.050 0.000 0.201 172 K C 2.222 178.648 176.600 -0.289 0.000 1.051 172 K CA 1.001 57.073 56.287 -0.357 0.000 0.970 172 K CB -1.136 31.062 32.500 -0.502 0.000 0.755 172 K HN 0.530 nan 8.250 nan 0.000 0.465 173 G N 0.637 109.282 108.800 -0.260 0.000 2.464 173 G HA2 -0.128 3.803 3.960 -0.050 0.000 0.217 173 G HA3 -0.128 3.803 3.960 -0.050 0.000 0.217 173 G C 1.593 176.409 174.900 -0.140 0.000 1.138 173 G CA 0.781 45.749 45.100 -0.219 0.000 0.793 173 G HN 0.389 nan 8.290 nan 0.000 0.539 174 G N 1.047 109.767 108.800 -0.134 0.000 2.408 174 G HA2 -0.106 3.824 3.960 -0.050 0.000 0.217 174 G HA3 -0.106 3.824 3.960 -0.050 0.000 0.217 174 G C 1.715 176.565 174.900 -0.083 0.000 1.150 174 G CA 0.611 45.652 45.100 -0.098 0.000 0.776 174 G HN 0.430 nan 8.290 nan 0.000 0.542 175 I N 0.328 120.840 120.570 -0.098 0.000 2.142 175 I HA -0.164 3.976 4.170 -0.050 0.000 0.240 175 I C 2.784 178.875 176.117 -0.043 0.000 1.078 175 I CA 0.574 61.837 61.300 -0.062 0.000 1.343 175 I CB -0.299 37.654 38.000 -0.079 0.000 1.046 175 I HN 0.018 nan 8.210 nan 0.000 0.405 176 V N 1.062 120.932 119.914 -0.074 0.000 2.287 176 V HA -0.258 3.832 4.120 -0.050 0.000 0.248 176 V C 2.613 178.708 176.094 0.003 0.000 1.053 176 V CA 2.298 64.588 62.300 -0.018 0.000 1.027 176 V CB -1.511 30.280 31.823 -0.053 0.000 0.646 176 V HN 0.601 nan 8.190 nan 0.000 0.447 177 G N 0.596 109.385 108.800 -0.018 0.000 2.469 177 G HA2 -0.333 3.597 3.960 -0.050 0.000 0.219 177 G HA3 -0.333 3.597 3.960 -0.050 0.000 0.219 177 G C 1.506 176.401 174.900 -0.008 0.000 1.150 177 G CA 1.397 46.491 45.100 -0.009 0.000 0.763 177 G HN 0.658 nan 8.290 nan 0.000 0.561 178 M N -0.393 119.200 119.600 -0.013 0.000 2.618 178 M HA 0.267 4.717 4.480 -0.050 0.000 0.240 178 M C 1.944 178.259 176.300 0.025 0.000 1.123 178 M CA 1.195 56.495 55.300 -0.001 0.000 1.060 178 M CB -0.335 32.259 32.600 -0.010 0.000 1.535 178 M HN -0.073 nan 8.290 nan 0.000 0.507 179 T N 2.185 116.753 114.554 0.023 0.000 2.674 179 T HA -0.108 4.212 4.350 -0.050 0.000 0.265 179 T C 1.690 176.401 174.700 0.019 0.000 1.039 179 T CA 1.760 63.876 62.100 0.026 0.000 1.150 179 T CB -0.215 68.668 68.868 0.025 0.000 0.864 179 T HN 0.414 nan 8.240 nan 0.000 0.427 180 L N 2.493 123.724 121.223 0.014 0.000 2.044 180 L HA 0.058 4.369 4.340 -0.050 0.000 0.205 180 L C -0.726 176.148 176.870 0.007 0.000 1.075 180 L CA 1.619 56.462 54.840 0.005 0.000 0.747 180 L CB -1.160 40.901 42.059 0.002 0.000 0.903 180 L HN 0.125 nan 8.230 nan 0.000 0.435 181 P HA -0.169 nan 4.420 nan 0.000 0.218 181 P C 1.984 179.302 177.300 0.031 0.000 1.149 181 P CA 1.753 64.862 63.100 0.015 0.000 0.817 181 P CB -0.010 31.695 31.700 0.008 0.000 0.785 182 I N -0.211 120.387 120.570 0.047 0.000 2.500 182 I HA -0.116 4.024 4.170 -0.050 0.000 0.252 182 I C 2.568 178.703 176.117 0.030 0.000 1.142 182 I CA 1.027 62.366 61.300 0.064 0.000 1.451 182 I CB -0.681 37.377 38.000 0.096 0.000 1.093 182 I HN -0.106 nan 8.210 nan 0.000 0.430 183 A N 1.071 123.900 122.820 0.014 0.000 1.969 183 A HA -0.171 4.119 4.320 -0.050 0.000 0.218 183 A C 2.356 179.936 177.584 -0.008 0.000 1.169 183 A CA 1.259 53.293 52.037 -0.005 0.000 0.635 183 A CB -0.456 18.532 19.000 -0.020 0.000 0.810 183 A HN 0.310 nan 8.150 nan 0.000 0.445 184 R N -0.294 120.204 120.500 -0.003 0.000 2.073 184 R HA -0.109 4.201 4.340 -0.050 0.000 0.234 184 R C 1.629 177.930 176.300 0.003 0.000 1.134 184 R CA 1.470 57.568 56.100 -0.004 0.000 0.952 184 R CB -0.395 29.903 30.300 -0.003 0.000 0.850 184 R HN 0.405 nan 8.270 nan 0.000 0.433 185 D N 0.624 121.032 120.400 0.014 0.000 2.123 185 D HA -0.122 4.488 4.640 -0.050 0.000 0.196 185 D C 1.685 177.991 176.300 0.011 0.000 0.992 185 D CA 1.173 55.184 54.000 0.019 0.000 0.833 185 D CB 0.032 40.856 40.800 0.039 0.000 0.954 185 D HN 0.189 nan 8.370 nan 0.000 0.455 186 L N 0.011 121.238 121.223 0.007 0.000 2.567 186 L HA 0.212 4.522 4.340 -0.050 0.000 0.225 186 L C 2.243 179.110 176.870 -0.005 0.000 1.119 186 L CA 0.050 54.890 54.840 -0.000 0.000 0.871 186 L CB -0.138 41.918 42.059 -0.004 0.000 1.036 186 L HN -0.073 nan 8.230 nan 0.000 0.459 187 A N 1.614 124.430 122.820 -0.006 0.000 1.917 187 A HA -0.138 4.152 4.320 -0.050 0.000 0.219 187 A C -0.032 177.550 177.584 -0.004 0.000 1.182 187 A CA 1.640 53.672 52.037 -0.009 0.000 0.633 187 A CB -1.684 17.308 19.000 -0.013 0.000 0.819 187 A HN 0.312 nan 8.150 nan 0.000 0.448 188 P HA -0.046 nan 4.420 nan 0.000 0.226 188 P C 0.934 178.235 177.300 0.001 0.000 1.153 188 P CA 0.960 64.061 63.100 0.002 0.000 0.777 188 P CB -0.199 31.503 31.700 0.003 0.000 0.794 189 I N -6.541 114.029 120.570 -0.001 0.000 3.936 189 I HA 0.560 4.700 4.170 -0.050 0.000 0.330 189 I C 0.670 176.786 176.117 -0.002 0.000 1.509 189 I CA -0.097 61.202 61.300 -0.002 0.000 1.126 189 I CB -0.295 37.702 38.000 -0.004 0.000 1.115 189 I HN -0.042 nan 8.210 nan 0.000 0.424 190 G N 2.662 111.461 108.800 -0.002 0.000 2.225 190 G HA2 -0.236 3.694 3.960 -0.050 0.000 0.264 190 G HA3 -0.236 3.694 3.960 -0.050 0.000 0.264 190 G C -0.218 174.679 174.900 -0.005 0.000 1.060 190 G CA 0.192 45.292 45.100 -0.001 0.000 0.833 190 G HN 0.529 nan 8.290 nan 0.000 0.498 191 I N 0.363 120.928 120.570 -0.009 0.000 2.362 191 I HA 0.395 4.535 4.170 -0.050 0.000 0.289 191 I C 0.891 176.998 176.117 -0.017 0.000 0.994 191 I CA -0.888 60.404 61.300 -0.013 0.000 1.158 191 I CB 1.209 39.200 38.000 -0.016 0.000 1.315 191 I HN 0.040 nan 8.210 nan 0.000 0.451 192 R N 4.593 125.082 120.500 -0.019 0.000 2.531 192 R HA 0.648 4.958 4.340 -0.050 0.000 0.273 192 R C -1.024 175.263 176.300 -0.023 0.000 1.070 192 R CA -0.634 55.451 56.100 -0.026 0.000 1.112 192 R CB 1.693 31.977 30.300 -0.027 0.000 1.049 192 R HN 0.323 nan 8.270 nan 0.000 0.508 193 V N 3.053 122.953 119.914 -0.024 0.000 2.482 193 V HA 0.348 4.438 4.120 -0.050 0.000 0.295 193 V C -0.621 175.465 176.094 -0.014 0.000 1.026 193 V CA -0.693 61.598 62.300 -0.014 0.000 0.856 193 V CB 1.839 33.660 31.823 -0.003 0.000 1.001 193 V HN 0.441 nan 8.190 nan 0.000 0.424 194 V N 3.316 123.223 119.914 -0.011 0.000 2.841 194 V HA 0.665 4.755 4.120 -0.050 0.000 0.310 194 V C -0.111 175.984 176.094 0.002 0.000 1.090 194 V CA -0.358 61.936 62.300 -0.009 0.000 0.930 194 V CB 2.763 34.573 31.823 -0.022 0.000 1.014 194 V HN 0.847 nan 8.190 nan 0.000 0.425 195 T N 4.634 119.199 114.554 0.017 0.000 2.863 195 T HA 0.699 5.019 4.350 -0.050 0.000 0.285 195 T C -0.540 174.188 174.700 0.048 0.000 1.009 195 T CA -0.244 61.876 62.100 0.033 0.000 0.989 195 T CB 1.455 70.346 68.868 0.038 0.000 1.004 195 T HN 0.388 nan 8.240 nan 0.000 0.455 196 I N 2.069 122.679 120.570 0.066 0.000 2.460 196 I HA 0.621 4.762 4.170 -0.050 0.000 0.298 196 I C 0.060 176.252 176.117 0.125 0.000 0.989 196 I CA -0.910 60.446 61.300 0.093 0.000 1.173 196 I CB 1.573 39.634 38.000 0.102 0.000 1.338 196 I HN 0.674 nan 8.210 nan 0.000 0.456 197 A N 7.902 130.810 122.820 0.147 0.000 2.399 197 A HA 0.684 4.974 4.320 -0.050 0.000 0.327 197 A C -2.649 175.040 177.584 0.174 0.000 1.367 197 A CA -1.540 50.589 52.037 0.154 0.000 0.842 197 A CB 0.060 19.216 19.000 0.260 0.000 1.142 197 A HN 0.313 nan 8.150 nan 0.000 0.495 198 P HA 0.330 nan 4.420 nan 0.000 0.274 198 P C 0.963 178.423 177.300 0.267 0.000 1.246 198 P CA 0.099 63.310 63.100 0.185 0.000 0.795 198 P CB 1.327 32.969 31.700 -0.095 0.000 1.006 199 G N 0.887 109.915 108.800 0.381 0.000 2.722 199 G HA2 0.285 4.215 3.960 -0.050 0.000 0.201 199 G HA3 0.285 4.215 3.960 -0.050 0.000 0.201 199 G C -0.625 174.430 174.900 0.258 0.000 1.926 199 G CA -0.143 45.107 45.100 0.250 0.000 0.872 199 G HN 0.364 nan 8.290 nan 0.000 0.581 200 L N 0.417 121.746 121.223 0.178 0.000 2.356 200 L HA 0.557 4.867 4.340 -0.050 0.000 0.277 200 L C -1.540 175.373 176.870 0.071 0.000 0.996 200 L CA -0.545 54.374 54.840 0.131 0.000 0.822 200 L CB 2.180 44.243 42.059 0.007 0.000 1.256 200 L HN 0.142 nan 8.230 nan 0.000 0.413 201 F N 1.337 121.277 119.950 -0.016 0.000 2.529 201 F HA 0.497 4.992 4.527 -0.053 0.000 0.320 201 F C 0.548 176.331 175.800 -0.027 0.000 1.118 201 F CA -0.791 57.198 58.000 -0.019 0.000 0.915 201 F CB 2.056 41.041 39.000 -0.024 0.000 1.161 201 F HN 0.442 nan 8.300 nan 0.000 0.445 202 A N 2.887 125.752 122.820 0.074 0.000 2.770 202 A HA 0.470 4.760 4.320 -0.050 0.000 0.292 202 A C 0.304 177.931 177.584 0.071 0.000 1.604 202 A CA 0.459 52.523 52.037 0.044 0.000 1.271 202 A CB -1.185 17.814 19.000 -0.001 0.000 1.075 202 A HN 0.755 nan 8.150 nan 0.000 0.573 203 T N -1.088 113.503 114.554 0.061 0.000 2.831 203 T HA 0.649 4.969 4.350 -0.050 0.000 0.287 203 T C -2.506 172.201 174.700 0.013 0.000 1.070 203 T CA -1.651 60.469 62.100 0.034 0.000 1.010 203 T CB 1.484 70.365 68.868 0.021 0.000 1.264 203 T HN 0.022 nan 8.240 nan 0.000 0.532 204 P HA 0.033 nan 4.420 nan 0.000 0.225 204 P C 1.538 178.831 177.300 -0.011 0.000 1.148 204 P CA 0.107 63.203 63.100 -0.006 0.000 0.779 204 P CB 0.038 31.733 31.700 -0.010 0.000 0.780 205 L N -1.473 119.742 121.223 -0.013 0.000 2.291 205 L HA -0.033 4.277 4.340 -0.050 0.000 0.214 205 L C 1.563 178.417 176.870 -0.026 0.000 1.120 205 L CA 1.702 56.526 54.840 -0.026 0.000 0.799 205 L CB -0.544 41.497 42.059 -0.030 0.000 0.925 205 L HN 0.081 nan 8.230 nan 0.000 0.446 206 L N -1.509 119.709 121.223 -0.010 0.000 2.666 206 L HA 0.043 4.354 4.340 -0.050 0.000 0.184 206 L C 1.385 178.255 176.870 0.000 0.000 1.092 206 L CA 0.613 55.450 54.840 -0.004 0.000 0.857 206 L CB -0.016 42.049 42.059 0.012 0.000 1.281 206 L HN 0.214 nan 8.230 nan 0.000 0.489 217 L N 1.380 122.439 121.223 -0.272 0.000 1.994 217 L HA -0.050 4.260 4.340 -0.050 0.000 0.208 217 L C 2.875 179.591 176.870 -0.255 0.000 1.071 217 L CA 1.971 56.587 54.840 -0.375 0.000 0.745 217 L CB -0.874 41.099 42.059 -0.142 0.000 0.892 217 L HN 0.410 nan 8.230 nan 0.000 0.431 218 A N 0.381 123.117 122.820 -0.141 0.000 1.903 218 A HA -0.320 3.970 4.320 -0.050 0.000 0.219 218 A C 2.466 179.977 177.584 -0.122 0.000 1.191 218 A CA 2.629 54.595 52.037 -0.118 0.000 0.638 218 A CB -0.983 17.972 19.000 -0.075 0.000 0.823 218 A HN 0.592 nan 8.150 nan 0.000 0.451 219 S N -0.044 115.590 115.700 -0.111 0.000 2.442 219 S HA -0.230 4.210 4.470 -0.050 0.000 0.236 219 S C 1.718 176.264 174.600 -0.091 0.000 1.007 219 S CA 1.371 59.527 58.200 -0.073 0.000 0.965 219 S CB -0.655 62.539 63.200 -0.009 0.000 0.773 219 S HN 0.755 nan 8.310 nan 0.000 0.504 220 Q N 0.698 120.398 119.800 -0.167 0.000 2.435 220 Q HA 0.180 4.490 4.340 -0.050 0.000 0.207 220 Q C 0.017 175.969 176.000 -0.081 0.000 0.956 220 Q CA 0.320 56.042 55.803 -0.136 0.000 0.917 220 Q CB -0.320 28.281 28.738 -0.227 0.000 0.997 220 Q HN 0.429 nan 8.270 nan 0.000 0.497 221 V N 3.410 123.276 119.914 -0.080 0.000 2.470 221 V HA 0.013 4.103 4.120 -0.050 0.000 0.276 221 V C -1.467 174.618 176.094 -0.015 0.000 1.040 221 V CA -1.010 61.257 62.300 -0.056 0.000 1.008 221 V CB 0.913 32.680 31.823 -0.092 0.000 0.990 221 V HN 0.027 nan 8.190 nan 0.000 0.477 222 P HA -0.105 nan 4.420 nan 0.000 0.213 222 P C -0.187 177.210 177.300 0.162 0.000 1.170 222 P CA 1.413 64.558 63.100 0.075 0.000 0.902 222 P CB 0.207 31.952 31.700 0.075 0.000 0.789 223 F N -1.929 118.004 119.950 -0.028 0.000 2.660 223 F HA 0.353 4.849 4.527 -0.052 0.000 0.320 223 F C -2.837 172.944 175.800 -0.032 0.000 1.099 223 F CA -2.316 55.667 58.000 -0.029 0.000 1.061 223 F CB 0.781 39.769 39.000 -0.021 0.000 1.300 223 F HN -0.225 nan 8.300 nan 0.000 0.479 224 P HA 0.116 nan 4.420 nan 0.000 0.271 224 P C -0.575 176.491 177.300 -0.390 0.000 1.216 224 P CA -0.086 62.365 63.100 -1.082 0.000 0.776 224 P CB 1.552 32.647 31.700 -1.008 0.000 0.881 225 S N 2.840 118.422 115.700 -0.196 0.000 3.919 225 S HA 0.230 4.671 4.470 -0.050 0.000 0.245 225 S C 0.218 174.751 174.600 -0.113 0.000 1.344 225 S CA -0.538 57.604 58.200 -0.095 0.000 0.896 225 S CB -1.171 62.024 63.200 -0.009 0.000 1.557 225 S HN 0.565 nan 8.310 nan 0.000 0.468 226 R N 1.541 121.948 120.500 -0.154 0.000 2.741 226 R HA 0.399 4.709 4.340 -0.050 0.000 0.276 226 R C -1.418 174.767 176.300 -0.191 0.000 1.028 226 R CA -1.122 54.888 56.100 -0.151 0.000 0.865 226 R CB 0.281 30.489 30.300 -0.154 0.000 1.268 226 R HN 0.203 nan 8.270 nan 0.000 0.475 227 L N 1.161 122.278 121.223 -0.176 0.000 2.483 227 L HA 0.290 4.600 4.340 -0.050 0.000 0.275 227 L C 1.178 177.819 176.870 -0.381 0.000 1.220 227 L CA 0.420 55.118 54.840 -0.236 0.000 0.833 227 L CB 0.270 42.235 42.059 -0.156 0.000 1.102 227 L HN 0.892 nan 8.230 nan 0.000 0.490 228 G N 0.306 108.665 108.800 -0.735 0.000 2.569 228 G HA2 0.113 4.043 3.960 -0.050 0.000 0.249 228 G HA3 0.113 4.043 3.960 -0.050 0.000 0.249 228 G C -0.836 173.689 174.900 -0.625 0.000 1.216 228 G CA -0.348 44.068 45.100 -1.141 0.000 0.845 228 G HN 0.656 nan 8.290 nan 0.000 0.568 229 D N 0.932 121.177 120.400 -0.259 0.000 2.232 229 D HA 0.283 4.893 4.640 -0.050 0.000 0.242 229 D C -1.566 174.927 176.300 0.321 0.000 1.093 229 D CA -2.146 51.876 54.000 0.035 0.000 0.845 229 D CB 2.075 42.881 40.800 0.011 0.000 1.124 229 D HN -0.068 nan 8.370 nan 0.000 0.467 230 P HA -0.134 nan 4.420 nan 0.000 0.218 230 P C 0.844 178.307 177.300 0.272 0.000 1.146 230 P CA 1.462 64.756 63.100 0.324 0.000 0.813 230 P CB 0.251 32.051 31.700 0.167 0.000 0.778 231 A N -0.393 122.546 122.820 0.199 0.000 2.067 231 A HA -0.202 4.089 4.320 -0.050 0.000 0.219 231 A C 2.019 179.719 177.584 0.193 0.000 1.158 231 A CA 1.416 53.550 52.037 0.162 0.000 0.661 231 A CB -0.895 18.165 19.000 0.099 0.000 0.801 231 A HN 0.225 nan 8.150 nan 0.000 0.452 232 E N -1.763 118.583 120.200 0.243 0.000 2.152 232 E HA -0.147 4.173 4.350 -0.050 0.000 0.192 232 E C 1.744 178.519 176.600 0.292 0.000 0.983 232 E CA 1.142 57.685 56.400 0.238 0.000 0.818 232 E CB -0.277 29.558 29.700 0.226 0.000 0.758 232 E HN 0.823 nan 8.360 nan 0.000 0.467 233 Y N 1.488 121.915 120.300 0.210 0.000 2.200 233 Y HA -0.184 4.334 4.550 -0.053 0.000 0.290 233 Y C 2.244 178.161 175.900 0.028 0.000 1.137 233 Y CA 1.401 59.504 58.100 0.005 0.000 1.163 233 Y CB -0.326 37.963 38.460 -0.284 0.000 0.988 233 Y HN -0.014 nan 8.280 nan 0.000 0.518 234 A N 0.021 122.940 122.820 0.165 0.000 1.940 234 A HA -0.274 4.016 4.320 -0.050 0.000 0.219 234 A C 2.329 179.914 177.584 0.002 0.000 1.176 234 A CA 1.907 53.982 52.037 0.064 0.000 0.631 234 A CB -1.412 17.662 19.000 0.123 0.000 0.814 234 A HN 0.772 nan 8.150 nan 0.000 0.446 235 H N -0.556 118.500 119.070 -0.025 0.000 2.387 235 H HA -0.105 4.420 4.556 -0.051 0.000 0.299 235 H C 1.946 177.231 175.328 -0.072 0.000 1.090 235 H CA 1.855 57.885 56.048 -0.030 0.000 1.332 235 H CB -0.145 29.621 29.762 0.007 0.000 1.386 235 H HN 0.369 nan 8.280 nan 0.000 0.516 236 L N 0.818 122.019 121.223 -0.036 0.000 2.109 236 L HA -0.086 4.224 4.340 -0.050 0.000 0.207 236 L C 2.536 179.255 176.870 -0.252 0.000 1.086 236 L CA 0.965 55.726 54.840 -0.132 0.000 0.760 236 L CB -0.752 41.254 42.059 -0.087 0.000 0.910 236 L HN 0.056 nan 8.230 nan 0.000 0.437 237 V N 0.103 119.808 119.914 -0.349 0.000 2.332 237 V HA -0.364 3.726 4.120 -0.050 0.000 0.248 237 V C 2.631 178.609 176.094 -0.194 0.000 1.055 237 V CA 2.232 64.354 62.300 -0.296 0.000 1.038 237 V CB -0.836 30.805 31.823 -0.305 0.000 0.651 237 V HN 0.695 nan 8.190 nan 0.000 0.450 238 Q N -0.952 118.730 119.800 -0.196 0.000 2.119 238 Q HA -0.214 4.096 4.340 -0.050 0.000 0.201 238 Q C 2.249 178.139 176.000 -0.182 0.000 0.972 238 Q CA 1.555 57.257 55.803 -0.168 0.000 0.847 238 Q CB -0.066 28.567 28.738 -0.174 0.000 0.903 238 Q HN 0.450 nan 8.270 nan 0.000 0.433 239 M N 0.054 119.501 119.600 -0.255 0.000 2.229 239 M HA -0.106 4.344 4.480 -0.050 0.000 0.264 239 M C 2.201 178.432 176.300 -0.116 0.000 1.063 239 M CA 0.811 55.995 55.300 -0.194 0.000 1.114 239 M CB -0.777 31.669 32.600 -0.256 0.000 1.387 239 M HN 0.100 nan 8.290 nan 0.000 0.420 240 V N 0.124 119.967 119.914 -0.118 0.000 2.453 240 V HA -0.202 3.889 4.120 -0.050 0.000 0.247 240 V C 2.368 178.424 176.094 -0.064 0.000 1.048 240 V CA 1.202 63.455 62.300 -0.079 0.000 1.049 240 V CB -0.512 31.258 31.823 -0.088 0.000 0.672 240 V HN 0.338 nan 8.190 nan 0.000 0.457 241 I N -0.010 120.514 120.570 -0.077 0.000 2.226 241 I HA -0.227 3.913 4.170 -0.050 0.000 0.245 241 I C 2.501 178.591 176.117 -0.044 0.000 1.100 241 I CA 1.612 62.879 61.300 -0.057 0.000 1.374 241 I CB -0.277 37.685 38.000 -0.063 0.000 1.057 241 I HN 0.372 nan 8.210 nan 0.000 0.413 242 E N 0.124 120.292 120.200 -0.053 0.000 2.208 242 E HA -0.107 4.213 4.350 -0.050 0.000 0.193 242 E C 0.892 177.482 176.600 -0.018 0.000 0.988 242 E CA 0.208 56.585 56.400 -0.038 0.000 0.828 242 E CB -0.048 29.622 29.700 -0.050 0.000 0.763 242 E HN 0.304 nan 8.360 nan 0.000 0.478 243 N N 1.295 119.987 118.700 -0.013 0.000 2.406 243 N HA 0.029 4.739 4.740 -0.050 0.000 0.251 243 N C -2.065 173.473 175.510 0.047 0.000 1.069 243 N CA -1.569 51.492 53.050 0.019 0.000 0.947 243 N CB 1.270 39.770 38.487 0.022 0.000 1.111 243 N HN -0.153 nan 8.380 nan 0.000 0.497 244 P HA 0.001 nan 4.420 nan 0.000 0.226 244 P C 0.559 177.969 177.300 0.185 0.000 1.153 244 P CA 0.622 63.780 63.100 0.097 0.000 0.777 244 P CB 0.042 31.793 31.700 0.086 0.000 0.794 245 F N -1.021 118.921 119.950 -0.013 0.000 2.695 245 F HA 0.269 4.768 4.527 -0.047 0.000 0.303 245 F C 0.596 176.390 175.800 -0.009 0.000 1.091 245 F CA -0.776 57.218 58.000 -0.010 0.000 1.300 245 F CB 0.050 39.046 39.000 -0.008 0.000 1.071 245 F HN -0.236 nan 8.300 nan 0.000 0.578 246 L N 1.781 123.029 121.223 0.043 0.000 2.313 246 L HA 0.322 4.632 4.340 -0.050 0.000 0.282 246 L C -0.637 176.190 176.870 -0.073 0.000 1.092 246 L CA 0.024 54.847 54.840 -0.028 0.000 0.831 246 L CB 0.064 42.121 42.059 -0.002 0.000 1.159 246 L HN 0.137 nan 8.230 nan 0.000 0.442 247 N N 2.663 121.299 118.700 -0.107 0.000 2.635 247 N HA 0.450 5.160 4.740 -0.050 0.000 0.260 247 N C -0.005 175.452 175.510 -0.089 0.000 1.078 247 N CA 0.303 53.292 53.050 -0.101 0.000 1.012 247 N CB 1.526 39.925 38.487 -0.146 0.000 1.677 247 N HN 0.707 nan 8.380 nan 0.000 0.514 248 G N 1.315 110.084 108.800 -0.052 0.000 2.147 248 G HA2 -0.210 3.720 3.960 -0.050 0.000 0.244 248 G HA3 -0.210 3.720 3.960 -0.050 0.000 0.244 248 G C -0.207 174.680 174.900 -0.022 0.000 1.005 248 G CA 0.710 45.788 45.100 -0.037 0.000 0.713 248 G HN 0.778 nan 8.290 nan 0.000 0.515 249 E N -0.744 119.447 120.200 -0.015 0.000 2.369 249 E HA 0.727 5.047 4.350 -0.050 0.000 0.270 249 E C -0.527 176.087 176.600 0.023 0.000 0.909 249 E CA -0.793 55.606 56.400 -0.001 0.000 0.775 249 E CB 2.206 31.898 29.700 -0.014 0.000 1.270 249 E HN 0.434 nan 8.360 nan 0.000 0.445 250 V N 4.208 124.151 119.914 0.047 0.000 2.495 250 V HA 0.501 4.591 4.120 -0.050 0.000 0.298 250 V C -0.200 175.937 176.094 0.072 0.000 1.031 250 V CA -0.611 61.740 62.300 0.085 0.000 0.871 250 V CB 1.313 33.236 31.823 0.167 0.000 0.988 250 V HN 0.625 nan 8.190 nan 0.000 0.432 251 I N 4.781 125.394 120.570 0.073 0.000 2.378 251 I HA 0.518 4.658 4.170 -0.050 0.000 0.291 251 I C 0.181 176.357 176.117 0.100 0.000 0.992 251 I CA -0.673 60.663 61.300 0.060 0.000 1.154 251 I CB 1.743 39.765 38.000 0.037 0.000 1.315 251 I HN 0.485 nan 8.210 nan 0.000 0.448 252 R N 5.048 125.605 120.500 0.095 0.000 2.340 252 R HA 0.482 4.792 4.340 -0.050 0.000 0.300 252 R C -0.943 175.436 176.300 0.132 0.000 1.069 252 R CA -0.636 55.543 56.100 0.132 0.000 0.984 252 R CB 1.043 31.402 30.300 0.097 0.000 1.003 252 R HN 0.341 nan 8.270 nan 0.000 0.459 253 L N 4.236 125.571 121.223 0.186 0.000 2.401 253 L HA 0.307 4.617 4.340 -0.050 0.000 0.263 253 L C -1.015 176.033 176.870 0.296 0.000 1.004 253 L CA 0.025 55.003 54.840 0.230 0.000 0.881 253 L CB 1.074 43.300 42.059 0.278 0.000 1.219 253 L HN 0.770 nan 8.230 nan 0.000 0.441 254 D N 1.529 122.035 120.400 0.176 0.000 2.619 254 D HA 0.187 4.797 4.640 -0.050 0.000 0.300 254 D C 0.986 177.305 176.300 0.032 0.000 1.502 254 D CA 0.326 54.402 54.000 0.128 0.000 0.865 254 D CB -0.250 40.632 40.800 0.136 0.000 1.343 254 D HN 0.644 nan 8.370 nan 0.000 0.447 255 G N 0.655 109.462 108.800 0.012 0.000 2.186 255 G HA2 -0.034 3.896 3.960 -0.050 0.000 0.266 255 G HA3 -0.034 3.896 3.960 -0.050 0.000 0.266 255 G C 1.096 176.008 174.900 0.020 0.000 0.982 255 G CA 1.241 46.326 45.100 -0.024 0.000 0.670 255 G HN 1.571 nan 8.290 nan 0.000 0.533 256 A N -2.269 120.574 122.820 0.037 0.000 3.300 256 A HA -0.189 4.101 4.320 -0.050 0.000 0.234 256 A C 0.785 178.388 177.584 0.031 0.000 1.310 256 A CA 1.224 53.285 52.037 0.040 0.000 1.123 256 A CB -1.949 17.082 19.000 0.051 0.000 1.143 256 A HN 1.931 nan 8.150 nan 0.000 0.853 257 I N 0.650 121.235 120.570 0.025 0.000 2.754 257 I HA 0.297 4.437 4.170 -0.050 0.000 0.285 257 I C 0.349 176.486 176.117 0.033 0.000 1.166 257 I CA -0.013 61.297 61.300 0.016 0.000 1.417 257 I CB 0.286 38.287 38.000 0.001 0.000 1.382 257 I HN 0.336 nan 8.210 nan 0.000 0.588 258 R N 7.712 128.228 120.500 0.027 0.000 2.513 258 R HA 0.428 4.738 4.340 -0.050 0.000 0.301 258 R C -1.005 175.318 176.300 0.038 0.000 0.968 258 R CA -0.927 55.198 56.100 0.042 0.000 0.872 258 R CB 1.810 32.131 30.300 0.036 0.000 1.177 258 R HN 0.540 nan 8.270 nan 0.000 0.444 259 M N 3.067 122.701 119.600 0.057 0.000 2.217 259 M HA 0.174 4.624 4.480 -0.050 0.000 0.354 259 M C 0.856 177.185 176.300 0.049 0.000 1.225 259 M CA -0.049 55.279 55.300 0.046 0.000 1.137 259 M CB 0.487 33.125 32.600 0.063 0.000 1.576 259 M HN 0.427 nan 8.290 nan 0.000 0.461 260 Q N 3.245 123.070 119.800 0.041 0.000 2.212 260 Q HA 0.630 4.940 4.340 -0.050 0.000 0.238 260 Q C -2.602 173.436 176.000 0.064 0.000 0.955 260 Q CA -1.748 54.087 55.803 0.053 0.000 0.906 260 Q CB 0.131 28.903 28.738 0.057 0.000 1.215 260 Q HN 0.318 nan 8.270 nan 0.000 0.478 261 P HA 0.000 nan 4.420 nan 0.000 0.216 261 P CA 0.000 63.137 63.100 0.062 0.000 0.800 261 P CB 0.000 31.730 31.700 0.050 0.000 0.726