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 2fjf_1_N DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFTIS DYWIHWVRQA PGKGLEWVAG DATA SEQUENCE ITPAGGYTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARFV DATA SEQUENCE FFLPYAMDYW GQGTLVTVSS ASTKGPSVFP LAPSSXXXXX GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.602 176.600 0.003 0.000 1.382 1 E CA 0.000 56.412 56.400 0.020 0.000 0.976 1 E CB 0.000 29.714 29.700 0.023 0.000 0.812 2 V N 3.245 123.125 119.914 -0.057 0.000 2.521 2 V HA 0.288 4.408 4.120 -0.000 0.000 0.286 2 V C 0.468 176.491 176.094 -0.118 0.000 1.034 2 V CA 0.596 62.777 62.300 -0.199 0.000 1.045 2 V CB 0.883 32.264 31.823 -0.737 0.000 0.974 2 V HN 0.518 nan 8.190 nan 0.000 0.480 3 Q N 4.249 124.047 119.800 -0.003 0.000 2.594 3 Q HA 0.627 4.967 4.340 -0.000 0.000 0.278 3 Q C -2.416 173.670 176.000 0.144 0.000 0.961 3 Q CA -1.083 54.776 55.803 0.094 0.000 0.844 3 Q CB 1.645 30.446 28.738 0.105 0.000 1.475 3 Q HN 0.387 nan 8.270 nan 0.000 0.389 4 L N 1.550 122.867 121.223 0.156 0.000 2.313 4 L HA 0.640 4.980 4.340 -0.000 0.000 0.283 4 L C -1.010 175.923 176.870 0.106 0.000 1.013 4 L CA -0.692 54.220 54.840 0.121 0.000 0.816 4 L CB 2.063 44.192 42.059 0.117 0.000 1.236 4 L HN 0.637 nan 8.230 nan 0.000 0.419 5 V N 3.284 123.241 119.914 0.071 0.000 2.407 5 V HA 0.430 4.550 4.120 -0.000 0.000 0.291 5 V C -0.023 176.122 176.094 0.086 0.000 1.018 5 V CA -0.859 61.489 62.300 0.080 0.000 0.842 5 V CB 1.607 33.466 31.823 0.060 0.000 0.996 5 V HN 0.692 nan 8.190 nan 0.000 0.426 6 E N 2.738 123.009 120.200 0.119 0.000 2.283 6 E HA 0.736 5.086 4.350 -0.000 0.000 0.271 6 E C -0.231 176.444 176.600 0.125 0.000 1.031 6 E CA -0.345 56.148 56.400 0.156 0.000 0.868 6 E CB 1.892 31.720 29.700 0.214 0.000 1.094 6 E HN 0.811 nan 8.360 nan 0.000 0.401 7 S N -0.543 115.236 115.700 0.132 0.000 2.625 7 S HA 0.692 5.162 4.470 -0.000 0.000 0.271 7 S C 0.400 175.039 174.600 0.066 0.000 1.161 7 S CA -0.260 57.991 58.200 0.084 0.000 0.820 7 S CB 1.677 64.917 63.200 0.066 0.000 1.137 7 S HN 0.843 nan 8.310 nan 0.000 0.470 8 G N -0.455 108.358 108.800 0.023 0.000 2.184 8 G HA2 0.090 4.050 3.960 -0.000 0.000 0.206 8 G HA3 0.090 4.050 3.960 -0.000 0.000 0.206 8 G C 0.576 175.442 174.900 -0.057 0.000 0.995 8 G CA -0.012 45.078 45.100 -0.016 0.000 0.651 8 G HN 1.536 nan 8.290 nan 0.000 0.511 9 G N -0.233 108.542 108.800 -0.043 0.000 2.503 9 G HA2 0.746 4.706 3.960 -0.000 0.000 0.257 9 G HA3 0.746 4.706 3.960 -0.000 0.000 0.257 9 G C 0.527 175.395 174.900 -0.053 0.000 1.214 9 G CA 0.605 45.668 45.100 -0.062 0.000 0.839 9 G HN 1.468 nan 8.290 nan 0.000 0.559 10 G N -0.443 108.320 108.800 -0.060 0.000 2.578 10 G HA2 0.446 4.406 3.960 -0.000 0.000 0.302 10 G HA3 0.446 4.406 3.960 -0.000 0.000 0.302 10 G C -1.554 173.319 174.900 -0.046 0.000 1.243 10 G CA -0.795 44.273 45.100 -0.053 0.000 0.843 10 G HN 0.787 nan 8.290 nan 0.000 0.486 11 L N 1.148 122.346 121.223 -0.042 0.000 2.296 11 L HA 0.749 5.089 4.340 -0.000 0.000 0.286 11 L C -0.493 176.382 176.870 0.010 0.000 1.023 11 L CA -0.800 54.030 54.840 -0.018 0.000 0.812 11 L CB 1.188 43.226 42.059 -0.034 0.000 1.223 11 L HN 0.541 nan 8.230 nan 0.000 0.421 12 V N 1.600 121.534 119.914 0.032 0.000 3.049 12 V HA 0.461 4.581 4.120 -0.000 0.000 0.309 12 V C -0.569 175.559 176.094 0.056 0.000 1.148 12 V CA -1.140 61.177 62.300 0.027 0.000 0.990 12 V CB 1.744 33.562 31.823 -0.009 0.000 1.039 12 V HN 0.655 nan 8.190 nan 0.000 0.430 13 Q N 1.399 121.226 119.800 0.045 0.000 2.394 13 Q HA 0.356 4.696 4.340 -0.000 0.000 0.248 13 Q C -2.484 173.540 176.000 0.040 0.000 0.992 13 Q CA -1.460 54.371 55.803 0.048 0.000 0.888 13 Q CB 0.990 29.747 28.738 0.032 0.000 1.257 13 Q HN 0.525 nan 8.270 nan 0.000 0.462 14 P HA -0.004 nan 4.420 nan 0.000 0.266 14 P C 0.555 177.871 177.300 0.027 0.000 1.195 14 P CA 0.914 64.038 63.100 0.040 0.000 0.768 14 P CB 0.405 32.127 31.700 0.037 0.000 0.838 15 G N 1.379 110.195 108.800 0.027 0.000 2.225 15 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.254 15 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.254 15 G C 0.698 175.603 174.900 0.008 0.000 0.988 15 G CA -0.013 45.097 45.100 0.017 0.000 0.625 15 G HN 0.889 nan 8.290 nan 0.000 0.527 16 G N -0.179 108.625 108.800 0.006 0.000 2.611 16 G HA2 0.662 4.622 3.960 -0.000 0.000 0.273 16 G HA3 0.662 4.622 3.960 -0.000 0.000 0.273 16 G C 0.340 175.222 174.900 -0.030 0.000 1.305 16 G CA 1.110 46.203 45.100 -0.012 0.000 1.010 16 G HN 1.806 nan 8.290 nan 0.000 0.509 17 S N -1.677 113.989 115.700 -0.058 0.000 2.595 17 S HA 0.797 5.267 4.470 -0.000 0.000 0.281 17 S C -1.063 173.456 174.600 -0.135 0.000 1.117 17 S CA -0.820 57.319 58.200 -0.102 0.000 0.873 17 S CB 1.925 65.067 63.200 -0.097 0.000 1.108 17 S HN 0.625 nan 8.310 nan 0.000 0.477 18 L N 0.652 121.751 121.223 -0.206 0.000 2.540 18 L HA 0.628 4.968 4.340 -0.000 0.000 0.256 18 L C -0.968 175.731 176.870 -0.285 0.000 1.001 18 L CA -0.686 54.019 54.840 -0.224 0.000 0.843 18 L CB 2.618 44.527 42.059 -0.250 0.000 1.436 18 L HN 0.899 nan 8.230 nan 0.000 0.410 19 R N 2.228 122.586 120.500 -0.237 0.000 2.451 19 R HA 0.545 4.885 4.340 -0.000 0.000 0.307 19 R C -1.601 174.588 176.300 -0.185 0.000 0.965 19 R CA -0.733 55.227 56.100 -0.233 0.000 0.865 19 R CB 1.293 31.481 30.300 -0.185 0.000 1.174 19 R HN 0.315 nan 8.270 nan 0.000 0.455 20 L N 2.067 123.123 121.223 -0.278 0.000 2.375 20 L HA 0.452 4.792 4.340 -0.000 0.000 0.271 20 L C 0.007 176.931 176.870 0.091 0.000 1.107 20 L CA 0.232 54.949 54.840 -0.205 0.000 0.806 20 L CB 1.799 43.503 42.059 -0.592 0.000 1.146 20 L HN 0.610 nan 8.230 nan 0.000 0.447 21 S N 0.325 116.169 115.700 0.240 0.000 2.600 21 S HA 0.586 5.056 4.470 -0.000 0.000 0.300 21 S C -1.062 173.724 174.600 0.310 0.000 1.087 21 S CA -0.565 57.818 58.200 0.305 0.000 0.965 21 S CB 1.880 65.233 63.200 0.255 0.000 1.089 21 S HN 0.693 nan 8.310 nan 0.000 0.496 22 c N 3.047 121.722 118.600 0.124 0.000 3.123 22 c HA 0.732 5.302 4.570 -0.000 0.000 0.284 22 c C 0.040 174.085 174.090 -0.075 0.000 1.076 22 c CA -0.511 55.836 56.329 0.031 0.000 1.416 22 c CB -1.562 40.887 42.510 -0.101 0.000 1.841 22 c HN 0.943 nan 8.230 nan 0.000 0.501 23 A N 4.044 126.841 122.820 -0.039 0.000 2.309 23 A HA 0.751 5.071 4.320 -0.000 0.000 0.290 23 A C 0.471 178.007 177.584 -0.080 0.000 1.206 23 A CA 0.319 52.312 52.037 -0.073 0.000 0.850 23 A CB 0.470 19.451 19.000 -0.032 0.000 1.118 23 A HN 1.635 nan 8.150 nan 0.000 0.523 24 A N 2.667 125.384 122.820 -0.172 0.000 2.303 24 A HA 0.796 5.116 4.320 -0.000 0.000 0.317 24 A C 0.249 177.693 177.584 -0.234 0.000 1.149 24 A CA -0.236 51.645 52.037 -0.260 0.000 0.822 24 A CB 0.601 19.177 19.000 -0.708 0.000 1.131 24 A HN 1.360 nan 8.150 nan 0.000 0.493 25 S N -0.514 115.099 115.700 -0.146 0.000 2.541 25 S HA 0.679 5.149 4.470 -0.000 0.000 0.271 25 S C 0.477 175.077 174.600 0.000 0.000 1.133 25 S CA -0.130 58.017 58.200 -0.088 0.000 0.876 25 S CB 1.468 64.650 63.200 -0.030 0.000 1.105 25 S HN 2.473 nan 8.310 nan 0.000 0.470 26 G N 0.589 109.387 108.800 -0.003 0.000 2.162 26 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.260 26 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.260 26 G C -0.224 174.776 174.900 0.167 0.000 0.976 26 G CA 0.901 46.035 45.100 0.057 0.000 0.655 26 G HN 1.748 nan 8.290 nan 0.000 0.533 27 F N -2.006 117.896 119.950 -0.080 0.000 2.773 27 F HA 0.738 5.265 4.527 -0.000 0.000 0.314 27 F C -0.555 175.246 175.800 0.002 0.000 1.160 27 F CA -0.930 57.050 58.000 -0.034 0.000 0.920 27 F CB 0.660 39.609 39.000 -0.084 0.000 1.323 27 F HN 0.060 nan 8.300 nan 0.000 0.457 28 T N 3.230 117.788 114.554 0.008 0.000 2.733 28 T HA 0.361 4.711 4.350 -0.000 0.000 0.294 28 T C 1.381 176.050 174.700 -0.053 0.000 0.956 28 T CA -0.213 61.825 62.100 -0.104 0.000 0.987 28 T CB 0.831 69.721 68.868 0.036 0.000 0.920 28 T HN 0.618 nan 8.240 nan 0.000 0.470 29 I N 2.461 122.863 120.570 -0.279 0.000 2.248 29 I HA -0.176 3.994 4.170 -0.000 0.000 0.248 29 I C 2.316 178.511 176.117 0.130 0.000 1.107 29 I CA 1.421 62.673 61.300 -0.081 0.000 1.373 29 I CB -1.572 36.336 38.000 -0.154 0.000 1.055 29 I HN 0.621 nan 8.210 nan 0.000 0.418 30 S N -0.260 115.477 115.700 0.061 0.000 2.555 30 S HA -0.088 4.382 4.470 -0.000 0.000 0.230 30 S C 1.392 176.034 174.600 0.069 0.000 0.978 30 S CA 0.756 58.987 58.200 0.053 0.000 0.934 30 S CB -0.691 62.519 63.200 0.017 0.000 0.766 30 S HN 0.468 nan 8.310 nan 0.000 0.533 31 D N 0.125 120.607 120.400 0.138 0.000 2.347 31 D HA 0.196 4.836 4.640 -0.000 0.000 0.215 31 D C -0.293 175.886 176.300 -0.203 0.000 0.976 31 D CA 0.688 54.689 54.000 0.001 0.000 0.884 31 D CB 0.080 40.895 40.800 0.024 0.000 0.915 31 D HN 0.488 nan 8.370 nan 0.000 0.526 32 Y N -1.747 118.631 120.300 0.130 0.000 2.633 32 Y HA 0.372 4.922 4.550 -0.000 0.000 0.339 32 Y C -0.235 175.753 175.900 0.146 0.000 1.045 32 Y CA -1.423 56.763 58.100 0.143 0.000 1.098 32 Y CB 0.594 39.158 38.460 0.172 0.000 1.296 32 Y HN -0.247 nan 8.280 nan 0.000 0.494 33 W N 1.852 123.233 121.300 0.135 0.000 2.161 33 W HA 0.463 5.123 4.660 -0.000 0.000 0.344 33 W C -0.671 175.821 176.519 -0.045 0.000 1.262 33 W CA -0.070 57.284 57.345 0.015 0.000 1.270 33 W CB 0.382 29.796 29.460 -0.078 0.000 1.126 33 W HN -0.001 nan 8.180 nan 0.000 0.598 34 I N 3.494 124.136 120.570 0.120 0.000 2.447 34 I HA 0.140 4.310 4.170 -0.000 0.000 0.287 34 I C -0.294 175.774 176.117 -0.082 0.000 1.023 34 I CA -0.941 60.339 61.300 -0.033 0.000 1.083 34 I CB 1.096 39.065 38.000 -0.053 0.000 1.245 34 I HN 0.333 nan 8.210 nan 0.000 0.434 35 H N 4.307 123.413 119.070 0.060 0.000 2.479 35 H HA 0.300 4.856 4.556 -0.000 0.000 0.335 35 H C -1.204 174.024 175.328 -0.167 0.000 1.142 35 H CA -0.258 55.859 56.048 0.115 0.000 1.234 35 H CB 1.536 31.395 29.762 0.161 0.000 1.503 35 H HN 0.464 nan 8.280 nan 0.000 0.510 36 W N 1.703 123.095 121.300 0.153 0.000 2.376 36 W HA 0.441 5.101 4.660 -0.000 0.000 0.312 36 W C -0.618 175.950 176.519 0.082 0.000 1.060 36 W CA -0.475 56.949 57.345 0.132 0.000 1.221 36 W CB 1.298 30.847 29.460 0.148 0.000 1.281 36 W HN 0.138 nan 8.180 nan 0.000 0.456 37 V N 5.004 125.161 119.914 0.404 0.000 2.495 37 V HA 0.573 4.693 4.120 -0.000 0.000 0.298 37 V C -0.009 176.312 176.094 0.379 0.000 1.031 37 V CA -1.249 61.264 62.300 0.355 0.000 0.871 37 V CB 1.468 33.524 31.823 0.389 0.000 0.988 37 V HN 0.573 nan 8.190 nan 0.000 0.432 38 R N 3.522 124.120 120.500 0.164 0.000 2.778 38 R HA 0.789 5.129 4.340 -0.000 0.000 0.277 38 R C -0.904 175.401 176.300 0.008 0.000 0.977 38 R CA -0.890 55.140 56.100 -0.118 0.000 0.950 38 R CB 2.169 32.065 30.300 -0.674 0.000 1.165 38 R HN 0.649 nan 8.270 nan 0.000 0.474 39 Q N 2.025 121.808 119.800 -0.029 0.000 2.414 39 Q HA 0.405 4.745 4.340 -0.000 0.000 0.256 39 Q C -1.265 174.735 176.000 0.001 0.000 0.974 39 Q CA -0.540 55.297 55.803 0.056 0.000 0.723 39 Q CB 1.993 30.845 28.738 0.189 0.000 1.281 39 Q HN 0.855 nan 8.270 nan 0.000 0.470 40 A N 4.749 127.572 122.820 0.006 0.000 2.483 40 A HA 0.387 4.707 4.320 -0.000 0.000 0.238 40 A C -2.223 175.390 177.584 0.047 0.000 1.070 40 A CA -0.943 51.109 52.037 0.025 0.000 0.770 40 A CB -0.237 18.785 19.000 0.036 0.000 1.008 40 A HN 0.583 nan 8.150 nan 0.000 0.497 41 P HA 0.124 nan 4.420 nan 0.000 0.256 41 P C 0.996 178.334 177.300 0.063 0.000 1.173 41 P CA 2.172 65.313 63.100 0.068 0.000 0.768 41 P CB 0.133 31.889 31.700 0.092 0.000 0.758 42 G N 2.047 110.881 108.800 0.057 0.000 2.155 42 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.257 42 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.257 42 G C 0.238 175.164 174.900 0.043 0.000 0.983 42 G CA 0.067 45.197 45.100 0.050 0.000 0.676 42 G HN 0.517 nan 8.290 nan 0.000 0.528 43 K N -0.166 120.261 120.400 0.046 0.000 2.303 43 K HA 0.674 4.994 4.320 -0.000 0.000 0.233 43 K C 1.130 177.757 176.600 0.044 0.000 1.046 43 K CA -0.343 55.969 56.287 0.042 0.000 0.895 43 K CB 0.958 33.484 32.500 0.043 0.000 1.220 43 K HN 0.229 nan 8.250 nan 0.000 0.470 44 G N 0.270 109.095 108.800 0.042 0.000 2.489 44 G HA2 0.370 4.330 3.960 -0.000 0.000 0.271 44 G HA3 0.370 4.330 3.960 -0.000 0.000 0.271 44 G C -0.519 174.420 174.900 0.066 0.000 1.427 44 G CA -0.687 44.439 45.100 0.044 0.000 1.057 44 G HN 0.297 nan 8.290 nan 0.000 0.532 45 L N 0.255 121.523 121.223 0.075 0.000 2.272 45 L HA 0.399 4.739 4.340 -0.000 0.000 0.289 45 L C 0.099 177.052 176.870 0.138 0.000 1.032 45 L CA -0.259 54.654 54.840 0.123 0.000 0.810 45 L CB 1.609 43.746 42.059 0.132 0.000 1.205 45 L HN 0.494 nan 8.230 nan 0.000 0.422 46 E N 3.381 123.672 120.200 0.151 0.000 2.155 46 E HA 0.102 4.452 4.350 -0.000 0.000 0.264 46 E C -1.243 175.492 176.600 0.226 0.000 0.886 46 E CA -0.837 55.662 56.400 0.165 0.000 0.752 46 E CB 1.240 31.008 29.700 0.114 0.000 1.133 46 E HN 0.503 nan 8.360 nan 0.000 0.414 47 W N 5.128 126.474 121.300 0.077 0.000 2.170 47 W HA 0.089 4.749 4.660 -0.000 0.000 0.342 47 W C -0.236 176.384 176.519 0.168 0.000 1.294 47 W CA 0.178 57.578 57.345 0.092 0.000 1.246 47 W CB 0.827 30.273 29.460 -0.023 0.000 1.156 47 W HN 0.355 nan 8.180 nan 0.000 0.572 48 V N 3.823 123.301 119.914 -0.726 0.000 3.159 48 V HA 0.481 4.601 4.120 -0.000 0.000 0.234 48 V C 0.326 175.850 176.094 -0.949 0.000 1.313 48 V CA 0.584 62.572 62.300 -0.521 0.000 1.271 48 V CB -0.017 31.835 31.823 0.048 0.000 1.053 48 V HN 0.747 nan 8.190 nan 0.000 0.476 49 A N -0.699 121.436 122.820 -1.142 0.000 2.577 49 A HA 0.760 5.080 4.320 -0.000 0.000 0.297 49 A C -0.547 177.113 177.584 0.126 0.000 1.060 49 A CA 0.229 51.971 52.037 -0.491 0.000 0.697 49 A CB 1.381 20.427 19.000 0.077 0.000 1.281 49 A HN 0.509 nan 8.150 nan 0.000 0.402 50 G N 0.428 109.594 108.800 0.610 0.000 2.617 50 G HA2 0.614 4.574 3.960 -0.000 0.000 0.306 50 G HA3 0.614 4.574 3.960 -0.000 0.000 0.306 50 G C -1.143 174.023 174.900 0.444 0.000 1.360 50 G CA -0.404 45.192 45.100 0.827 0.000 0.983 50 G HN 0.973 nan 8.290 nan 0.000 0.496 51 I N 0.958 121.664 120.570 0.226 0.000 2.603 51 I HA 0.568 4.738 4.170 -0.000 0.000 0.300 51 I C 0.049 176.009 176.117 -0.262 0.000 1.017 51 I CA -0.519 60.780 61.300 -0.001 0.000 1.098 51 I CB 2.354 40.378 38.000 0.041 0.000 1.279 51 I HN 0.422 nan 8.210 nan 0.000 0.437 52 T N 6.889 121.174 114.554 -0.449 0.000 2.918 52 T HA 0.415 4.765 4.350 -0.000 0.000 0.283 52 T C -2.487 172.000 174.700 -0.355 0.000 1.001 52 T CA -1.055 60.579 62.100 -0.777 0.000 1.041 52 T CB 1.482 70.013 68.868 -0.562 0.000 1.028 52 T HN 0.372 nan 8.240 nan 0.000 0.511 53 P HA 0.124 nan 4.420 nan 0.000 0.266 53 P C 0.284 177.537 177.300 -0.078 0.000 1.186 53 P CA 0.782 63.816 63.100 -0.111 0.000 0.767 53 P CB 0.211 31.853 31.700 -0.097 0.000 0.820 54 A N 2.751 125.551 122.820 -0.033 0.000 3.420 54 A HA -0.139 4.181 4.320 -0.000 0.000 0.269 54 A C 1.453 179.025 177.584 -0.020 0.000 1.122 54 A CA 1.843 53.870 52.037 -0.018 0.000 1.023 54 A CB -2.516 16.477 19.000 -0.012 0.000 1.099 54 A HN 1.223 nan 8.150 nan 0.000 0.860 55 G N -2.856 105.921 108.800 -0.038 0.000 2.182 55 G HA2 0.091 4.051 3.960 -0.000 0.000 0.248 55 G HA3 0.091 4.051 3.960 -0.000 0.000 0.248 55 G C 1.695 176.574 174.900 -0.034 0.000 1.042 55 G CA 1.078 46.157 45.100 -0.035 0.000 0.775 55 G HN 2.169 nan 8.290 nan 0.000 0.501 56 G N -1.286 107.495 108.800 -0.032 0.000 2.421 56 G HA2 0.311 4.271 3.960 -0.000 0.000 0.217 56 G HA3 0.311 4.271 3.960 -0.000 0.000 0.217 56 G C 0.429 175.390 174.900 0.102 0.000 1.143 56 G CA 1.415 46.531 45.100 0.026 0.000 0.784 56 G HN 0.903 nan 8.290 nan 0.000 0.541 57 Y N -2.297 117.913 120.300 -0.151 0.000 2.741 57 Y HA 0.495 5.045 4.550 -0.000 0.000 0.339 57 Y C -1.084 174.646 175.900 -0.283 0.000 1.226 57 Y CA -0.767 57.205 58.100 -0.212 0.000 1.072 57 Y CB 1.674 40.020 38.460 -0.188 0.000 1.331 57 Y HN -0.087 nan 8.280 nan 0.000 0.453 58 T N 2.234 116.527 114.554 -0.435 0.000 2.933 58 T HA 0.641 4.991 4.350 -0.000 0.000 0.305 58 T C -2.202 172.164 174.700 -0.557 0.000 1.092 58 T CA -0.539 61.348 62.100 -0.354 0.000 1.008 58 T CB 0.720 69.427 68.868 -0.268 0.000 1.102 58 T HN 0.373 nan 8.240 nan 0.000 0.469 59 Y N 1.732 121.996 120.300 -0.060 0.000 2.457 59 Y HA 0.650 5.200 4.550 -0.000 0.000 0.343 59 Y C -0.938 174.923 175.900 -0.065 0.000 0.994 59 Y CA -1.080 57.115 58.100 0.158 0.000 1.031 59 Y CB 1.498 40.274 38.460 0.526 0.000 1.246 59 Y HN 0.577 nan 8.280 nan 0.000 0.449 60 Y N 0.639 121.271 120.300 0.553 0.000 2.499 60 Y HA 0.751 5.301 4.550 -0.000 0.000 0.347 60 Y C 0.187 176.299 175.900 0.354 0.000 0.987 60 Y CA -1.539 56.719 58.100 0.264 0.000 1.044 60 Y CB 1.798 40.334 38.460 0.128 0.000 1.245 60 Y HN 0.739 nan 8.280 nan 0.000 0.461 61 A N 1.084 124.083 122.820 0.298 0.000 2.386 61 A HA 0.143 4.463 4.320 -0.000 0.000 0.248 61 A C 0.675 178.384 177.584 0.208 0.000 1.082 61 A CA -0.309 51.938 52.037 0.350 0.000 0.789 61 A CB 0.174 19.305 19.000 0.218 0.000 1.025 61 A HN 0.906 nan 8.150 nan 0.000 0.490 62 D N 0.900 121.411 120.400 0.185 0.000 2.149 62 D HA -0.145 4.495 4.640 -0.000 0.000 0.198 62 D C 2.193 178.511 176.300 0.029 0.000 0.990 62 D CA 2.156 56.221 54.000 0.107 0.000 0.839 62 D CB -0.147 40.713 40.800 0.099 0.000 0.948 62 D HN 0.639 nan 8.370 nan 0.000 0.460 63 S N -1.025 114.681 115.700 0.009 0.000 2.555 63 S HA -0.005 4.465 4.470 -0.000 0.000 0.230 63 S C 1.692 176.183 174.600 -0.182 0.000 0.978 63 S CA 0.209 58.376 58.200 -0.054 0.000 0.934 63 S CB 0.432 63.616 63.200 -0.027 0.000 0.766 63 S HN 0.098 nan 8.310 nan 0.000 0.533 64 V N -0.157 119.622 119.914 -0.225 0.000 3.431 64 V HA 0.294 4.414 4.120 -0.000 0.000 0.255 64 V C 0.601 176.471 176.094 -0.373 0.000 1.403 64 V CA -0.317 61.671 62.300 -0.519 0.000 1.101 64 V CB 0.164 31.645 31.823 -0.569 0.000 0.891 64 V HN 0.316 nan 8.190 nan 0.000 0.446 65 K N 1.046 121.355 120.400 -0.152 0.000 2.513 65 K HA 0.120 4.440 4.320 -0.000 0.000 0.275 65 K C 1.214 177.705 176.600 -0.181 0.000 1.025 65 K CA 1.414 57.623 56.287 -0.130 0.000 1.125 65 K CB -0.103 32.411 32.500 0.023 0.000 0.843 65 K HN 0.539 nan 8.250 nan 0.000 0.486 66 G N 3.631 112.284 108.800 -0.245 0.000 2.199 66 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.254 66 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.254 66 G C 0.814 175.634 174.900 -0.132 0.000 0.982 66 G CA 0.511 45.515 45.100 -0.159 0.000 0.632 66 G HN 0.703 nan 8.290 nan 0.000 0.529 67 R N -1.467 118.943 120.500 -0.151 0.000 2.310 67 R HA 0.368 4.708 4.340 -0.000 0.000 0.199 67 R C 0.127 176.568 176.300 0.235 0.000 0.891 67 R CA 0.242 56.338 56.100 -0.006 0.000 1.060 67 R CB 0.444 30.715 30.300 -0.049 0.000 1.188 67 R HN 0.258 nan 8.270 nan 0.000 0.607 68 F N 1.026 120.824 119.950 -0.254 0.000 2.492 68 F HA 0.431 4.958 4.527 -0.000 0.000 0.327 68 F C 0.299 175.918 175.800 -0.303 0.000 1.079 68 F CA -1.217 56.648 58.000 -0.226 0.000 0.967 68 F CB 1.872 40.790 39.000 -0.138 0.000 1.169 68 F HN -0.302 nan 8.300 nan 0.000 0.472 69 T N 4.008 118.590 114.554 0.048 0.000 2.824 69 T HA 0.553 4.903 4.350 -0.000 0.000 0.282 69 T C -0.583 174.267 174.700 0.249 0.000 0.993 69 T CA -0.448 61.732 62.100 0.134 0.000 0.967 69 T CB 1.780 70.678 68.868 0.049 0.000 0.960 69 T HN 0.497 nan 8.240 nan 0.000 0.441 70 I N 2.182 123.008 120.570 0.427 0.000 2.460 70 I HA 0.735 4.905 4.170 -0.000 0.000 0.298 70 I C -0.165 176.096 176.117 0.240 0.000 0.989 70 I CA 0.109 61.597 61.300 0.313 0.000 1.173 70 I CB 1.400 39.598 38.000 0.331 0.000 1.338 70 I HN 0.680 nan 8.210 nan 0.000 0.456 71 S N 4.517 120.367 115.700 0.251 0.000 2.800 71 S HA 0.960 5.430 4.470 -0.000 0.000 0.293 71 S C -1.673 173.058 174.600 0.218 0.000 1.209 71 S CA -0.006 58.319 58.200 0.209 0.000 0.884 71 S CB 1.622 64.945 63.200 0.205 0.000 1.244 71 S HN 0.999 nan 8.310 nan 0.000 0.540 72 A N 0.894 123.834 122.820 0.201 0.000 2.597 72 A HA 0.617 4.937 4.320 -0.000 0.000 0.292 72 A C -2.313 175.375 177.584 0.174 0.000 1.057 72 A CA -0.402 51.700 52.037 0.108 0.000 0.674 72 A CB 1.595 20.602 19.000 0.011 0.000 1.278 72 A HN 0.606 nan 8.150 nan 0.000 0.416 73 D N 1.285 121.771 120.400 0.142 0.000 2.454 73 D HA 0.367 5.007 4.640 -0.000 0.000 0.247 73 D C 1.411 177.737 176.300 0.044 0.000 1.129 73 D CA 0.459 54.551 54.000 0.154 0.000 0.877 73 D CB 1.285 42.258 40.800 0.287 0.000 1.082 73 D HN 0.604 nan 8.370 nan 0.000 0.537 74 T N 0.060 114.628 114.554 0.023 0.000 2.803 74 T HA -0.224 4.126 4.350 -0.000 0.000 0.269 74 T C 1.834 176.528 174.700 -0.010 0.000 1.052 74 T CA 1.615 63.711 62.100 -0.007 0.000 1.136 74 T CB -0.231 68.637 68.868 -0.001 0.000 0.864 74 T HN 0.293 nan 8.240 nan 0.000 0.467 75 S N 1.537 117.242 115.700 0.009 0.000 2.447 75 S HA 0.008 4.478 4.470 -0.000 0.000 0.233 75 S C 1.778 176.379 174.600 0.002 0.000 1.006 75 S CA 0.502 58.706 58.200 0.006 0.000 0.957 75 S CB -0.371 62.838 63.200 0.016 0.000 0.773 75 S HN 0.643 nan 8.310 nan 0.000 0.507 76 K N 0.629 121.035 120.400 0.010 0.000 2.358 76 K HA 0.258 4.577 4.320 -0.000 0.000 0.200 76 K C 0.167 176.736 176.600 -0.053 0.000 1.030 76 K CA 0.078 56.366 56.287 0.001 0.000 1.097 76 K CB 0.012 32.545 32.500 0.056 0.000 0.862 76 K HN 0.338 nan 8.250 nan 0.000 0.534 77 N N 1.882 120.535 118.700 -0.079 0.000 2.714 77 N HA -0.154 4.586 4.740 -0.000 0.000 0.252 77 N C -1.682 173.713 175.510 -0.191 0.000 1.014 77 N CA 1.016 53.978 53.050 -0.147 0.000 0.735 77 N CB -0.904 37.478 38.487 -0.176 0.000 0.924 77 N HN 0.068 nan 8.380 nan 0.000 0.540 78 T N -0.302 114.132 114.554 -0.200 0.000 2.921 78 T HA 0.770 5.120 4.350 -0.000 0.000 0.297 78 T C -0.181 174.219 174.700 -0.500 0.000 1.013 78 T CA -0.012 61.893 62.100 -0.324 0.000 0.990 78 T CB 1.723 70.396 68.868 -0.325 0.000 1.023 78 T HN 0.409 nan 8.240 nan 0.000 0.447 79 A N 2.524 125.094 122.820 -0.417 0.000 2.282 79 A HA 0.902 5.222 4.320 -0.000 0.000 0.319 79 A C -1.491 175.872 177.584 -0.368 0.000 1.121 79 A CA -0.497 51.362 52.037 -0.295 0.000 0.836 79 A CB 0.564 19.533 19.000 -0.051 0.000 1.146 79 A HN 0.776 nan 8.150 nan 0.000 0.494 80 Y N -1.063 119.414 120.300 0.295 0.000 2.576 80 Y HA 0.619 5.169 4.550 -0.000 0.000 0.346 80 Y C -0.646 175.343 175.900 0.149 0.000 1.018 80 Y CA -0.919 57.315 58.100 0.223 0.000 1.050 80 Y CB 2.073 40.571 38.460 0.062 0.000 1.280 80 Y HN 0.522 nan 8.280 nan 0.000 0.474 81 L N 2.523 123.686 121.223 -0.101 0.000 2.377 81 L HA 0.494 4.834 4.340 -0.000 0.000 0.270 81 L C -0.973 175.639 176.870 -0.431 0.000 0.991 81 L CA -0.685 53.858 54.840 -0.495 0.000 0.851 81 L CB 1.276 42.483 42.059 -1.421 0.000 1.218 81 L HN 0.656 nan 8.230 nan 0.000 0.420 82 Q N 4.785 124.429 119.800 -0.260 0.000 2.307 82 Q HA 0.492 4.832 4.340 -0.000 0.000 0.259 82 Q C -1.226 174.525 176.000 -0.416 0.000 0.998 82 Q CA 0.500 56.136 55.803 -0.279 0.000 0.923 82 Q CB 0.839 29.485 28.738 -0.155 0.000 1.196 82 Q HN 0.665 nan 8.270 nan 0.000 0.416 83 M N 4.298 123.546 119.600 -0.587 0.000 2.101 83 M HA 0.449 4.928 4.480 -0.000 0.000 0.340 83 M C -0.663 175.447 176.300 -0.316 0.000 1.057 83 M CA -0.468 54.324 55.300 -0.848 0.000 0.984 83 M CB 1.220 33.087 32.600 -1.222 0.000 1.560 83 M HN 0.517 nan 8.290 nan 0.000 0.435 84 N N 0.643 119.311 118.700 -0.054 0.000 2.432 84 N HA 0.403 5.143 4.740 -0.000 0.000 0.292 84 N C -0.394 175.171 175.510 0.091 0.000 1.193 84 N CA -0.478 52.573 53.050 0.002 0.000 0.878 84 N CB 1.769 40.251 38.487 -0.008 0.000 1.252 84 N HN 0.644 nan 8.380 nan 0.000 0.520 85 S N -0.084 115.641 115.700 0.043 0.000 3.550 85 S HA -0.174 4.296 4.470 -0.000 0.000 0.372 85 S C 0.196 174.850 174.600 0.089 0.000 0.966 85 S CA 0.141 58.370 58.200 0.049 0.000 1.229 85 S CB -1.557 61.663 63.200 0.034 0.000 0.917 85 S HN 0.372 nan 8.310 nan 0.000 0.496 86 L N 1.196 122.471 121.223 0.086 0.000 2.461 86 L HA 0.338 4.678 4.340 -0.000 0.000 0.272 86 L C 1.060 177.984 176.870 0.090 0.000 1.197 86 L CA 0.298 55.210 54.840 0.120 0.000 0.836 86 L CB 0.381 42.480 42.059 0.067 0.000 1.105 86 L HN 0.423 nan 8.230 nan 0.000 0.477 87 R N 1.937 122.500 120.500 0.105 0.000 2.888 87 R HA 0.636 4.976 4.340 -0.000 0.000 0.266 87 R C 0.527 176.883 176.300 0.093 0.000 1.020 87 R CA -0.491 55.656 56.100 0.078 0.000 0.963 87 R CB 1.049 31.383 30.300 0.056 0.000 1.197 87 R HN 0.561 nan 8.270 nan 0.000 0.481 88 A N 1.360 124.227 122.820 0.078 0.000 1.917 88 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 88 A C 1.630 179.273 177.584 0.098 0.000 1.182 88 A CA 1.836 53.926 52.037 0.089 0.000 0.633 88 A CB -0.649 18.392 19.000 0.067 0.000 0.819 88 A HN 0.861 nan 8.150 nan 0.000 0.448 89 E N 0.346 120.596 120.200 0.084 0.000 2.472 89 E HA -0.138 4.212 4.350 -0.000 0.000 0.200 89 E C 0.145 176.812 176.600 0.111 0.000 1.046 89 E CA 0.925 57.375 56.400 0.082 0.000 0.871 89 E CB -0.515 29.219 29.700 0.058 0.000 0.806 89 E HN 0.595 nan 8.360 nan 0.000 0.533 90 D N 1.466 121.959 120.400 0.154 0.000 2.349 90 D HA -0.010 4.630 4.640 -0.000 0.000 0.224 90 D C -0.062 176.408 176.300 0.283 0.000 1.029 90 D CA 0.381 54.533 54.000 0.254 0.000 0.879 90 D CB 0.052 41.047 40.800 0.324 0.000 0.906 90 D HN 0.032 nan 8.370 nan 0.000 0.528 91 T N 1.569 116.239 114.554 0.195 0.000 2.793 91 T HA 0.386 4.736 4.350 -0.000 0.000 0.289 91 T C 0.193 174.978 174.700 0.141 0.000 0.956 91 T CA 0.088 62.298 62.100 0.183 0.000 1.177 91 T CB 0.662 69.623 68.868 0.155 0.000 0.897 91 T HN 0.136 nan 8.240 nan 0.000 0.533 92 A N 3.313 126.222 122.820 0.149 0.000 2.544 92 A HA 0.592 4.912 4.320 -0.000 0.000 0.291 92 A C -0.965 176.625 177.584 0.010 0.000 1.055 92 A CA -0.792 51.238 52.037 -0.011 0.000 0.651 92 A CB 0.833 19.678 19.000 -0.258 0.000 1.296 92 A HN 0.538 nan 8.150 nan 0.000 0.431 93 V N 1.310 121.180 119.914 -0.073 0.000 2.488 93 V HA 0.349 4.469 4.120 -0.000 0.000 0.277 93 V C -0.948 175.001 176.094 -0.242 0.000 1.046 93 V CA 0.297 62.530 62.300 -0.112 0.000 0.986 93 V CB 0.294 32.013 31.823 -0.173 0.000 0.989 93 V HN 0.642 nan 8.190 nan 0.000 0.475 94 Y N 4.484 124.710 120.300 -0.122 0.000 2.341 94 Y HA 0.562 5.112 4.550 -0.000 0.000 0.337 94 Y C -0.251 175.678 175.900 0.049 0.000 1.014 94 Y CA -0.472 57.667 58.100 0.066 0.000 1.111 94 Y CB 1.308 39.847 38.460 0.132 0.000 1.194 94 Y HN 0.525 nan 8.280 nan 0.000 0.462 95 Y N 1.950 122.561 120.300 0.519 0.000 2.409 95 Y HA 0.514 5.064 4.550 -0.000 0.000 0.339 95 Y C 0.267 176.273 175.900 0.176 0.000 1.033 95 Y CA -1.171 57.171 58.100 0.402 0.000 1.094 95 Y CB 1.281 40.043 38.460 0.503 0.000 1.210 95 Y HN 0.719 nan 8.280 nan 0.000 0.456 96 c N 0.856 119.403 118.600 -0.088 0.000 2.335 96 c HA 1.016 5.586 4.570 -0.000 0.000 0.363 96 c C -0.052 173.832 174.090 -0.344 0.000 1.198 96 c CA -0.667 55.283 56.329 -0.633 0.000 2.279 96 c CB 0.415 42.245 42.510 -1.134 0.000 2.334 96 c HN 1.023 nan 8.230 nan 0.000 0.559 97 A N 1.792 124.336 122.820 -0.459 0.000 2.604 97 A HA 0.838 5.158 4.320 -0.000 0.000 0.295 97 A C -0.606 176.800 177.584 -0.296 0.000 1.067 97 A CA -0.879 50.809 52.037 -0.580 0.000 0.683 97 A CB 1.066 19.302 19.000 -1.274 0.000 1.281 97 A HN 1.198 nan 8.150 nan 0.000 0.407 98 R N 0.042 120.403 120.500 -0.231 0.000 2.643 98 R HA 0.913 5.253 4.340 -0.000 0.000 0.272 98 R C -1.129 175.220 176.300 0.082 0.000 0.995 98 R CA -0.457 55.592 56.100 -0.085 0.000 1.032 98 R CB 1.255 31.361 30.300 -0.324 0.000 1.126 98 R HN 1.068 nan 8.270 nan 0.000 0.505 99 F N 1.024 121.005 119.950 0.051 0.000 2.688 99 F HA 0.488 5.015 4.527 -0.000 0.000 0.308 99 F C -1.860 174.010 175.800 0.116 0.000 1.117 99 F CA -0.548 57.466 58.000 0.022 0.000 0.976 99 F CB 1.949 40.901 39.000 -0.080 0.000 1.291 99 F HN 0.552 nan 8.300 nan 0.000 0.439 100 V N 1.512 120.839 119.914 -0.979 0.000 3.159 100 V HA 0.497 4.617 4.120 -0.000 0.000 0.308 100 V C -0.287 174.991 176.094 -1.359 0.000 1.190 100 V CA -0.778 60.986 62.300 -0.893 0.000 1.037 100 V CB 1.808 33.389 31.823 -0.403 0.000 1.060 100 V HN 0.859 nan 8.190 nan 0.000 0.437 101 F N 0.180 119.727 119.950 -0.673 0.000 2.748 101 F HA 0.349 4.876 4.527 -0.000 0.000 0.299 101 F C 1.085 176.868 175.800 -0.028 0.000 1.154 101 F CA 0.362 58.158 58.000 -0.339 0.000 1.446 101 F CB -0.069 38.823 39.000 -0.180 0.000 1.112 101 F HN 0.327 nan 8.300 nan 0.000 0.584 102 F N 0.576 120.569 119.950 0.072 0.000 2.444 102 F HA 0.159 4.686 4.527 -0.000 0.000 0.331 102 F C 0.677 176.544 175.800 0.111 0.000 1.167 102 F CA -1.211 56.847 58.000 0.096 0.000 1.262 102 F CB 0.328 39.333 39.000 0.008 0.000 1.196 102 F HN -0.361 nan 8.300 nan 0.000 0.583 103 L N 3.567 124.971 121.223 0.302 0.000 2.525 103 L HA -0.033 4.307 4.340 -0.000 0.000 0.278 103 L C -1.258 175.613 176.870 0.003 0.000 1.218 103 L CA -0.993 53.864 54.840 0.029 0.000 0.878 103 L CB 0.062 42.116 42.059 -0.008 0.000 1.127 103 L HN 0.464 nan 8.230 nan 0.000 0.492 104 P HA -0.006 nan 4.420 nan 0.000 0.257 104 P C -0.280 176.707 177.300 -0.521 0.000 1.325 104 P CA -0.323 62.594 63.100 -0.305 0.000 0.850 104 P CB -0.151 31.442 31.700 -0.178 0.000 1.324 105 Y N -1.719 118.541 120.300 -0.065 0.000 2.933 105 Y HA -0.080 4.470 4.550 -0.000 0.000 0.217 105 Y C -0.067 175.904 175.900 0.119 0.000 1.119 105 Y CA -0.253 57.752 58.100 -0.159 0.000 0.949 105 Y CB -2.670 35.767 38.460 -0.039 0.000 1.159 105 Y HN 0.315 nan 8.280 nan 0.000 0.511 106 A N 1.274 124.176 122.820 0.138 0.000 2.530 106 A HA 0.872 5.192 4.320 -0.000 0.000 0.288 106 A C -0.288 177.425 177.584 0.215 0.000 1.172 106 A CA -1.381 50.779 52.037 0.206 0.000 0.733 106 A CB 1.070 20.113 19.000 0.072 0.000 1.320 106 A HN 0.384 nan 8.150 nan 0.000 0.419 107 M N 2.285 121.988 119.600 0.173 0.000 2.435 107 M HA 0.175 4.655 4.480 -0.000 0.000 0.344 107 M C -0.176 176.213 176.300 0.148 0.000 1.329 107 M CA -0.400 54.936 55.300 0.060 0.000 1.320 107 M CB 0.154 32.645 32.600 -0.182 0.000 1.309 107 M HN 0.787 nan 8.290 nan 0.000 0.451 108 D N 0.967 121.390 120.400 0.039 0.000 2.213 108 D HA -0.079 4.561 4.640 -0.000 0.000 0.205 108 D C -0.277 175.885 176.300 -0.231 0.000 0.961 108 D CA 1.181 55.143 54.000 -0.064 0.000 0.853 108 D CB -0.042 40.703 40.800 -0.091 0.000 0.967 108 D HN 0.367 nan 8.370 nan 0.000 0.496 109 Y N -1.174 119.108 120.300 -0.031 0.000 2.409 109 Y HA 0.466 5.016 4.550 -0.000 0.000 0.343 109 Y C -0.789 175.101 175.900 -0.018 0.000 0.973 109 Y CA -1.164 56.941 58.100 0.010 0.000 1.064 109 Y CB 1.508 39.863 38.460 -0.174 0.000 1.207 109 Y HN -0.218 nan 8.280 nan 0.000 0.452 110 W N 0.647 121.988 121.300 0.067 0.000 2.962 110 W HA 0.709 5.369 4.660 -0.000 0.000 0.341 110 W C 0.210 176.790 176.519 0.102 0.000 1.155 110 W CA -1.329 56.044 57.345 0.048 0.000 1.165 110 W CB 1.343 30.781 29.460 -0.037 0.000 1.435 110 W HN 0.677 nan 8.180 nan 0.000 0.546 111 G N 0.366 109.382 108.800 0.359 0.000 2.547 111 G HA2 0.362 4.322 3.960 -0.000 0.000 0.291 111 G HA3 0.362 4.322 3.960 -0.000 0.000 0.291 111 G C 0.082 175.221 174.900 0.400 0.000 1.211 111 G CA -0.447 44.832 45.100 0.297 0.000 0.950 111 G HN 0.468 nan 8.290 nan 0.000 0.504 112 Q N -0.577 119.396 119.800 0.287 0.000 2.435 112 Q HA 0.358 4.698 4.340 -0.000 0.000 0.207 112 Q C 1.133 177.302 176.000 0.282 0.000 0.956 112 Q CA 0.287 56.254 55.803 0.273 0.000 0.917 112 Q CB -0.355 28.481 28.738 0.163 0.000 0.997 112 Q HN 1.482 nan 8.270 nan 0.000 0.497 113 G N 0.137 109.049 108.800 0.185 0.000 2.777 113 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.686 113 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.686 113 G C -0.548 174.339 174.900 -0.021 0.000 1.177 113 G CA -0.442 44.557 45.100 -0.169 0.000 0.775 113 G HN 0.306 nan 8.290 nan 0.000 0.613 114 T N 1.471 116.037 114.554 0.020 0.000 2.829 114 T HA 0.672 5.022 4.350 -0.000 0.000 0.280 114 T C 0.547 175.280 174.700 0.054 0.000 0.999 114 T CA -0.867 61.261 62.100 0.045 0.000 0.983 114 T CB 2.280 71.188 68.868 0.066 0.000 0.968 114 T HN 0.798 nan 8.240 nan 0.000 0.446 115 L N 3.181 124.423 121.223 0.032 0.000 2.410 115 L HA 0.422 4.762 4.340 -0.000 0.000 0.273 115 L C -0.811 176.096 176.870 0.061 0.000 1.144 115 L CA -0.332 54.537 54.840 0.048 0.000 0.863 115 L CB 0.728 42.794 42.059 0.012 0.000 1.140 115 L HN 0.505 nan 8.230 nan 0.000 0.463 116 V N 3.679 123.672 119.914 0.133 0.000 2.448 116 V HA 0.382 4.502 4.120 -0.000 0.000 0.295 116 V C 0.082 176.243 176.094 0.112 0.000 1.025 116 V CA -0.450 61.903 62.300 0.088 0.000 0.859 116 V CB 1.984 33.848 31.823 0.069 0.000 0.988 116 V HN 0.818 nan 8.190 nan 0.000 0.431 117 T N 4.563 119.152 114.554 0.058 0.000 2.881 117 T HA 0.630 4.980 4.350 -0.000 0.000 0.291 117 T C -1.158 173.599 174.700 0.095 0.000 0.990 117 T CA -0.404 61.744 62.100 0.080 0.000 0.976 117 T CB 1.278 70.163 68.868 0.028 0.000 0.970 117 T HN 0.322 nan 8.240 nan 0.000 0.438 118 V N 4.928 124.922 119.914 0.134 0.000 2.334 118 V HA 0.806 4.926 4.120 -0.000 0.000 0.281 118 V C 0.129 176.320 176.094 0.161 0.000 1.016 118 V CA -0.488 61.889 62.300 0.127 0.000 0.832 118 V CB 0.753 32.642 31.823 0.110 0.000 0.999 118 V HN 1.055 nan 8.190 nan 0.000 0.439 119 S N 2.984 118.795 115.700 0.186 0.000 2.587 119 S HA 0.414 4.884 4.470 -0.000 0.000 0.269 119 S C 0.619 175.300 174.600 0.135 0.000 1.154 119 S CA 0.182 58.489 58.200 0.178 0.000 0.824 119 S CB 2.063 65.452 63.200 0.314 0.000 1.118 119 S HN 0.914 nan 8.310 nan 0.000 0.462 120 S N 1.275 117.005 115.700 0.051 0.000 2.556 120 S HA 0.484 4.954 4.470 -0.000 0.000 0.216 120 S C 0.834 175.433 174.600 -0.002 0.000 0.970 120 S CA 0.239 58.456 58.200 0.028 0.000 0.912 120 S CB -0.276 62.924 63.200 0.001 0.000 0.790 120 S HN 1.291 nan 8.310 nan 0.000 0.504 121 A N 1.762 124.532 122.820 -0.083 0.000 2.477 121 A HA 0.579 4.899 4.320 -0.000 0.000 0.246 121 A C 0.558 178.172 177.584 0.050 0.000 1.078 121 A CA -0.274 51.641 52.037 -0.205 0.000 0.770 121 A CB 0.157 18.699 19.000 -0.765 0.000 1.011 121 A HN 0.342 nan 8.150 nan 0.000 0.494 122 S N 0.584 116.321 115.700 0.062 0.000 2.603 122 S HA 0.293 4.763 4.470 -0.000 0.000 0.268 122 S C 0.712 175.487 174.600 0.292 0.000 1.317 122 S CA -0.221 58.072 58.200 0.154 0.000 1.012 122 S CB 0.380 63.633 63.200 0.088 0.000 0.926 122 S HN 0.785 nan 8.310 nan 0.000 0.539 123 T N 3.596 118.309 114.554 0.265 0.000 2.908 123 T HA 0.121 4.471 4.350 -0.000 0.000 0.301 123 T C 0.037 174.890 174.700 0.255 0.000 1.019 123 T CA 0.588 62.852 62.100 0.273 0.000 1.152 123 T CB -0.018 68.933 68.868 0.138 0.000 0.966 123 T HN 0.375 nan 8.240 nan 0.000 0.540 124 K N 1.699 122.306 120.400 0.345 0.000 2.468 124 K HA 0.546 4.866 4.320 -0.000 0.000 0.252 124 K C 0.096 176.905 176.600 0.348 0.000 0.932 124 K CA -0.723 55.730 56.287 0.277 0.000 0.794 124 K CB 1.739 34.372 32.500 0.221 0.000 1.241 124 K HN 0.736 nan 8.250 nan 0.000 0.428 125 G N 3.425 112.383 108.800 0.263 0.000 2.476 125 G HA2 0.359 4.319 3.960 -0.000 0.000 0.269 125 G HA3 0.359 4.319 3.960 -0.000 0.000 0.269 125 G C -2.463 172.498 174.900 0.102 0.000 1.195 125 G CA -1.012 44.237 45.100 0.247 0.000 0.843 125 G HN 0.375 nan 8.290 nan 0.000 0.545 126 P HA 0.243 nan 4.420 nan 0.000 0.276 126 P C -0.385 176.879 177.300 -0.060 0.000 1.244 126 P CA -0.404 62.696 63.100 0.000 0.000 0.801 126 P CB 1.343 32.974 31.700 -0.115 0.000 1.006 127 S N 0.098 115.745 115.700 -0.088 0.000 2.554 127 S HA 0.413 4.883 4.470 -0.000 0.000 0.278 127 S C -0.029 174.250 174.600 -0.535 0.000 1.242 127 S CA -0.622 57.385 58.200 -0.321 0.000 1.051 127 S CB 0.787 63.820 63.200 -0.278 0.000 0.986 127 S HN 0.223 nan 8.310 nan 0.000 0.502 128 V N 3.898 123.402 119.914 -0.684 0.000 2.409 128 V HA 0.545 4.665 4.120 -0.000 0.000 0.291 128 V C -1.221 174.475 176.094 -0.663 0.000 1.020 128 V CA -0.558 61.428 62.300 -0.523 0.000 0.848 128 V CB 0.671 32.336 31.823 -0.263 0.000 0.990 128 V HN 0.766 nan 8.190 nan 0.000 0.430 129 F N 5.801 125.772 119.950 0.036 0.000 2.532 129 F HA 0.651 5.178 4.527 -0.000 0.000 0.321 129 F C -2.301 173.537 175.800 0.063 0.000 1.089 129 F CA -2.969 55.058 58.000 0.045 0.000 0.926 129 F CB 1.978 41.006 39.000 0.046 0.000 1.168 129 F HN 0.266 nan 8.300 nan 0.000 0.459 130 P HA 0.215 nan 4.420 nan 0.000 0.281 130 P C -0.706 176.709 177.300 0.192 0.000 1.252 130 P CA -0.161 63.058 63.100 0.200 0.000 0.778 130 P CB 1.095 32.895 31.700 0.168 0.000 0.895 131 L N 2.792 124.132 121.223 0.195 0.000 2.375 131 L HA 0.315 4.655 4.340 -0.000 0.000 0.276 131 L C 1.030 177.974 176.870 0.124 0.000 1.162 131 L CA -0.564 54.368 54.840 0.152 0.000 0.991 131 L CB -0.211 41.944 42.059 0.161 0.000 1.315 131 L HN 0.375 nan 8.230 nan 0.000 0.431 132 A N 5.632 128.514 122.820 0.104 0.000 2.409 132 A HA 0.529 4.849 4.320 -0.000 0.000 0.262 132 A C -1.815 175.804 177.584 0.058 0.000 1.113 132 A CA -1.092 50.995 52.037 0.085 0.000 0.790 132 A CB -0.270 18.778 19.000 0.079 0.000 1.046 132 A HN 0.400 nan 8.150 nan 0.000 0.496 133 P HA 0.276 nan 4.420 nan 0.000 0.272 133 P C -0.050 177.266 177.300 0.027 0.000 1.254 133 P CA -0.070 63.047 63.100 0.027 0.000 0.795 133 P CB 0.875 32.584 31.700 0.015 0.000 1.022 134 S N -1.370 114.341 115.700 0.018 0.000 2.615 134 S HA 0.557 5.027 4.470 -0.000 0.000 0.269 134 S C -0.901 173.706 174.600 0.012 0.000 1.161 134 S CA -0.049 58.161 58.200 0.017 0.000 0.817 134 S CB 0.758 63.968 63.200 0.017 0.000 1.131 134 S HN 0.744 nan 8.310 nan 0.000 0.467 142 T N -0.652 113.893 114.554 -0.014 0.000 2.916 142 T HA 0.788 5.138 4.350 -0.000 0.000 0.305 142 T C -1.102 173.582 174.700 -0.026 0.000 1.119 142 T CA 0.801 62.886 62.100 -0.025 0.000 1.008 142 T CB 1.385 70.234 68.868 -0.033 0.000 1.129 142 T HN 1.811 nan 8.240 nan 0.000 0.480 143 A N 1.891 124.688 122.820 -0.039 0.000 2.532 143 A HA 1.004 5.324 4.320 -0.000 0.000 0.290 143 A C -0.716 176.826 177.584 -0.070 0.000 1.143 143 A CA -0.509 51.506 52.037 -0.038 0.000 0.728 143 A CB 1.452 20.438 19.000 -0.023 0.000 1.317 143 A HN 1.431 nan 8.150 nan 0.000 0.414 144 A N 0.115 122.900 122.820 -0.058 0.000 2.350 144 A HA 0.797 5.117 4.320 -0.000 0.000 0.324 144 A C -0.760 176.778 177.584 -0.077 0.000 1.118 144 A CA -0.450 51.535 52.037 -0.087 0.000 0.783 144 A CB 0.512 19.487 19.000 -0.041 0.000 1.236 144 A HN 1.471 nan 8.150 nan 0.000 0.457 145 L N 0.176 121.312 121.223 -0.144 0.000 2.309 145 L HA 1.066 5.406 4.340 -0.000 0.000 0.261 145 L C 0.374 177.212 176.870 -0.054 0.000 1.021 145 L CA -0.329 54.464 54.840 -0.078 0.000 0.823 145 L CB 1.698 43.700 42.059 -0.096 0.000 1.366 145 L HN 1.115 nan 8.230 nan 0.000 0.423 146 G N -1.377 107.526 108.800 0.171 0.000 2.427 146 G HA2 0.516 4.476 3.960 -0.000 0.000 0.306 146 G HA3 0.516 4.476 3.960 -0.000 0.000 0.306 146 G C -2.102 173.072 174.900 0.456 0.000 1.280 146 G CA -0.502 44.847 45.100 0.415 0.000 0.837 146 G HN 0.739 nan 8.290 nan 0.000 0.482 147 c N -0.417 118.424 118.600 0.401 0.000 2.498 147 c HA 0.715 5.285 4.570 -0.000 0.000 0.316 147 c C -0.245 173.966 174.090 0.202 0.000 1.209 147 c CA -0.533 55.925 56.329 0.214 0.000 1.518 147 c CB 0.718 43.248 42.510 0.034 0.000 2.147 147 c HN 0.793 nan 8.230 nan 0.000 0.483 148 L N 4.391 125.737 121.223 0.205 0.000 2.265 148 L HA 0.625 4.965 4.340 -0.000 0.000 0.288 148 L C -0.511 176.460 176.870 0.168 0.000 1.058 148 L CA 0.330 55.304 54.840 0.223 0.000 0.809 148 L CB 0.923 43.159 42.059 0.294 0.000 1.179 148 L HN 0.519 nan 8.230 nan 0.000 0.429 149 V N 6.151 126.155 119.914 0.150 0.000 2.294 149 V HA 0.415 4.535 4.120 -0.000 0.000 0.272 149 V C 0.154 176.384 176.094 0.227 0.000 1.027 149 V CA -0.572 61.791 62.300 0.105 0.000 0.823 149 V CB 0.585 32.431 31.823 0.038 0.000 1.030 149 V HN 0.703 nan 8.190 nan 0.000 0.457 150 K N 2.787 123.308 120.400 0.201 0.000 2.259 150 K HA 0.365 4.685 4.320 -0.000 0.000 0.252 150 K C -0.576 176.149 176.600 0.207 0.000 0.936 150 K CA -0.626 55.803 56.287 0.236 0.000 0.810 150 K CB 1.194 33.878 32.500 0.307 0.000 1.143 150 K HN 0.690 nan 8.250 nan 0.000 0.427 151 D N 2.569 123.057 120.400 0.147 0.000 2.812 151 D HA -0.229 4.411 4.640 -0.000 0.000 0.237 151 D C -0.976 175.412 176.300 0.146 0.000 1.162 151 D CA 1.175 55.230 54.000 0.092 0.000 0.740 151 D CB -1.126 39.729 40.800 0.091 0.000 1.000 151 D HN 0.454 nan 8.370 nan 0.000 0.416 152 Y N -1.231 119.123 120.300 0.090 0.000 2.587 152 Y HA 0.810 5.360 4.550 -0.000 0.000 0.337 152 Y C -0.979 175.114 175.900 0.320 0.000 1.065 152 Y CA -1.582 56.555 58.100 0.061 0.000 1.126 152 Y CB 1.678 39.978 38.460 -0.267 0.000 1.279 152 Y HN -0.003 nan 8.280 nan 0.000 0.489 153 F N 2.858 123.011 119.950 0.338 0.000 2.669 153 F HA 0.554 5.081 4.527 -0.000 0.000 0.315 153 F C -2.950 173.137 175.800 0.478 0.000 1.109 153 F CA -1.835 56.384 58.000 0.365 0.000 1.028 153 F CB 2.244 41.348 39.000 0.173 0.000 1.287 153 F HN 0.458 nan 8.300 nan 0.000 0.452 154 P HA 0.257 nan 4.420 nan 0.000 0.332 154 P C -0.968 176.428 177.300 0.160 0.000 1.298 154 P CA -0.190 62.625 63.100 -0.475 0.000 0.755 154 P CB 0.994 32.265 31.700 -0.715 0.000 1.465 155 E N 0.021 120.190 120.200 -0.052 0.000 2.392 155 E HA 0.220 4.570 4.350 -0.000 0.000 0.256 155 E C -1.769 174.837 176.600 0.010 0.000 1.145 155 E CA -0.960 55.428 56.400 -0.020 0.000 0.929 155 E CB -0.423 29.126 29.700 -0.251 0.000 0.998 155 E HN 0.417 nan 8.360 nan 0.000 0.442 156 P HA 0.344 nan 4.420 nan 0.000 0.289 156 P C -0.926 176.383 177.300 0.014 0.000 1.300 156 P CA -0.586 62.520 63.100 0.008 0.000 0.828 156 P CB 1.281 32.970 31.700 -0.017 0.000 1.235 157 V N -1.110 118.741 119.914 -0.104 0.000 2.876 157 V HA 0.471 4.591 4.120 -0.000 0.000 0.312 157 V C -0.558 175.459 176.094 -0.130 0.000 1.085 157 V CA -0.402 61.771 62.300 -0.211 0.000 0.945 157 V CB 2.313 33.737 31.823 -0.665 0.000 1.017 157 V HN 0.606 nan 8.190 nan 0.000 0.428 158 T N 4.137 118.622 114.554 -0.115 0.000 2.859 158 T HA 0.726 5.076 4.350 -0.000 0.000 0.281 158 T C -1.028 173.606 174.700 -0.110 0.000 1.005 158 T CA -0.258 61.791 62.100 -0.084 0.000 1.025 158 T CB 1.326 70.155 68.868 -0.065 0.000 0.977 158 T HN 0.538 nan 8.240 nan 0.000 0.458 159 V N 3.409 123.270 119.914 -0.089 0.000 2.686 159 V HA 0.726 4.846 4.120 -0.000 0.000 0.306 159 V C -0.148 175.884 176.094 -0.105 0.000 1.065 159 V CA -0.920 61.299 62.300 -0.136 0.000 0.894 159 V CB 1.935 33.682 31.823 -0.127 0.000 1.004 159 V HN 1.037 nan 8.190 nan 0.000 0.424 160 S N 2.113 117.710 115.700 -0.171 0.000 2.709 160 S HA 0.857 5.327 4.470 -0.000 0.000 0.302 160 S C -1.681 172.780 174.600 -0.231 0.000 1.127 160 S CA -0.821 57.331 58.200 -0.080 0.000 0.905 160 S CB 2.004 65.190 63.200 -0.024 0.000 1.151 160 S HN 0.549 nan 8.310 nan 0.000 0.510 161 W N 0.499 121.803 121.300 0.007 0.000 2.702 161 W HA 0.573 5.233 4.660 -0.000 0.000 0.331 161 W C -0.067 176.477 176.519 0.041 0.000 1.049 161 W CA -0.311 57.054 57.345 0.032 0.000 1.230 161 W CB 0.819 30.302 29.460 0.037 0.000 1.408 161 W HN 0.945 nan 8.180 nan 0.000 0.492 162 N N 2.826 121.699 118.700 0.290 0.000 2.688 162 N HA -0.332 4.408 4.740 -0.000 0.000 0.258 162 N C 0.829 176.394 175.510 0.092 0.000 1.016 162 N CA 0.845 54.001 53.050 0.177 0.000 0.747 162 N CB -0.687 37.919 38.487 0.199 0.000 0.895 162 N HN 0.632 nan 8.380 nan 0.000 0.543 163 S N -1.947 113.780 115.700 0.045 0.000 1.998 163 S HA -0.302 4.168 4.470 -0.000 0.000 0.225 163 S C 1.131 175.747 174.600 0.027 0.000 1.062 163 S CA 2.651 60.862 58.200 0.018 0.000 1.630 163 S CB -1.239 61.970 63.200 0.015 0.000 2.147 163 S HN 1.465 nan 8.310 nan 0.000 0.569 164 G N -0.900 107.935 108.800 0.059 0.000 3.732 164 G HA2 0.380 4.340 3.960 -0.000 0.000 0.220 164 G HA3 0.380 4.340 3.960 -0.000 0.000 0.220 164 G C 0.692 175.634 174.900 0.070 0.000 0.903 164 G CA 0.989 46.126 45.100 0.062 0.000 0.896 164 G HN 1.441 nan 8.290 nan 0.000 0.685 165 A N -0.341 122.526 122.820 0.079 0.000 2.167 165 A HA 0.629 4.949 4.320 -0.000 0.000 0.214 165 A C 0.825 178.457 177.584 0.081 0.000 1.151 165 A CA 0.770 52.848 52.037 0.067 0.000 0.735 165 A CB 0.058 19.093 19.000 0.058 0.000 0.802 165 A HN 0.657 nan 8.150 nan 0.000 0.467 166 L N 0.001 121.297 121.223 0.121 0.000 2.313 166 L HA 0.463 4.803 4.340 -0.000 0.000 0.283 166 L C 0.870 177.784 176.870 0.073 0.000 1.013 166 L CA 0.461 55.363 54.840 0.104 0.000 0.816 166 L CB 2.060 44.218 42.059 0.166 0.000 1.236 166 L HN 0.287 nan 8.230 nan 0.000 0.419 167 T N -2.260 112.300 114.554 0.008 0.000 3.048 167 T HA 0.163 4.513 4.350 -0.000 0.000 0.254 167 T C 0.632 175.280 174.700 -0.087 0.000 0.942 167 T CA -0.165 61.924 62.100 -0.018 0.000 0.931 167 T CB 0.143 69.009 68.868 -0.004 0.000 1.220 167 T HN 0.372 nan 8.240 nan 0.000 0.503 168 S N 1.400 117.046 115.700 -0.091 0.000 2.533 168 S HA 0.469 4.939 4.470 -0.000 0.000 0.282 168 S C 1.565 176.042 174.600 -0.204 0.000 1.304 168 S CA 0.465 58.590 58.200 -0.125 0.000 1.063 168 S CB 0.388 63.537 63.200 -0.085 0.000 0.881 168 S HN 0.993 nan 8.310 nan 0.000 0.493 169 G N 1.859 110.504 108.800 -0.259 0.000 2.184 169 G HA2 -0.251 3.709 3.960 -0.000 0.000 0.264 169 G HA3 -0.251 3.709 3.960 -0.000 0.000 0.264 169 G C 0.133 174.732 174.900 -0.502 0.000 0.975 169 G CA 0.068 44.963 45.100 -0.342 0.000 0.642 169 G HN 0.706 nan 8.290 nan 0.000 0.536 170 V N 2.642 122.273 119.914 -0.471 0.000 2.455 170 V HA 0.423 4.543 4.120 -0.000 0.000 0.273 170 V C 0.131 175.926 176.094 -0.497 0.000 1.045 170 V CA -0.406 61.652 62.300 -0.403 0.000 0.976 170 V CB 1.096 32.808 31.823 -0.185 0.000 0.993 170 V HN 0.342 nan 8.190 nan 0.000 0.475 171 H N 2.624 121.591 119.070 -0.171 0.000 2.792 171 H HA 0.330 4.886 4.556 -0.000 0.000 0.298 171 H C -0.064 175.068 175.328 -0.327 0.000 1.042 171 H CA -0.447 55.417 56.048 -0.307 0.000 1.300 171 H CB 1.478 30.956 29.762 -0.473 0.000 1.431 171 H HN 0.521 nan 8.280 nan 0.000 0.496 172 T N 4.700 119.208 114.554 -0.077 0.000 2.743 172 T HA 0.230 4.580 4.350 -0.000 0.000 0.293 172 T C 0.535 175.191 174.700 -0.074 0.000 0.945 172 T CA -0.275 61.821 62.100 -0.007 0.000 1.030 172 T CB 0.073 68.980 68.868 0.065 0.000 0.912 172 T HN 0.200 nan 8.240 nan 0.000 0.483 173 F N 4.122 124.144 119.950 0.121 0.000 2.399 173 F HA 0.333 4.860 4.527 -0.000 0.000 0.342 173 F C -1.586 174.265 175.800 0.084 0.000 1.106 173 F CA -2.372 55.683 58.000 0.093 0.000 1.196 173 F CB 0.484 39.537 39.000 0.089 0.000 1.163 173 F HN 0.353 nan 8.300 nan 0.000 0.547 174 P HA 0.074 nan 4.420 nan 0.000 0.264 174 P C -0.863 176.552 177.300 0.191 0.000 1.193 174 P CA -0.204 63.007 63.100 0.185 0.000 0.763 174 P CB 0.426 32.217 31.700 0.152 0.000 0.810 175 A N 3.333 126.247 122.820 0.158 0.000 2.520 175 A HA 0.241 4.561 4.320 -0.000 0.000 0.235 175 A C 0.049 177.747 177.584 0.190 0.000 1.065 175 A CA 0.015 52.160 52.037 0.179 0.000 0.764 175 A CB 0.033 19.100 19.000 0.112 0.000 1.002 175 A HN 0.455 nan 8.150 nan 0.000 0.502 176 V N 3.858 123.893 119.914 0.200 0.000 2.513 176 V HA 0.499 4.619 4.120 -0.000 0.000 0.299 176 V C -0.355 175.855 176.094 0.194 0.000 1.035 176 V CA -0.861 61.544 62.300 0.174 0.000 0.889 176 V CB 1.525 33.398 31.823 0.083 0.000 0.988 176 V HN 0.925 nan 8.190 nan 0.000 0.440 177 L N 6.534 127.833 121.223 0.126 0.000 2.360 177 L HA 0.381 4.721 4.340 -0.000 0.000 0.276 177 L C 0.309 177.112 176.870 -0.112 0.000 1.121 177 L CA 0.762 55.514 54.840 -0.147 0.000 0.845 177 L CB 0.866 42.784 42.059 -0.236 0.000 1.143 177 L HN 0.753 nan 8.230 nan 0.000 0.452 178 Q N 2.110 121.820 119.800 -0.151 0.000 2.256 178 Q HA 0.236 4.576 4.340 -0.000 0.000 0.232 178 Q C 1.242 177.173 176.000 -0.115 0.000 0.965 178 Q CA 0.132 55.876 55.803 -0.099 0.000 0.908 178 Q CB 1.260 29.952 28.738 -0.077 0.000 1.209 178 Q HN 0.853 nan 8.270 nan 0.000 0.489 179 S N -0.234 115.418 115.700 -0.081 0.000 2.442 179 S HA -0.187 4.283 4.470 -0.000 0.000 0.236 179 S C 1.778 176.322 174.600 -0.094 0.000 1.007 179 S CA 1.251 59.404 58.200 -0.077 0.000 0.965 179 S CB -0.339 62.828 63.200 -0.054 0.000 0.773 179 S HN 0.717 nan 8.310 nan 0.000 0.504 180 S N 1.023 116.663 115.700 -0.100 0.000 2.547 180 S HA 0.294 4.764 4.470 -0.000 0.000 0.235 180 S C 1.712 176.210 174.600 -0.170 0.000 0.980 180 S CA 0.633 58.767 58.200 -0.111 0.000 0.941 180 S CB -0.798 62.350 63.200 -0.087 0.000 0.763 180 S HN 1.223 nan 8.310 nan 0.000 0.532 181 G N -0.116 108.558 108.800 -0.211 0.000 2.176 181 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.253 181 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.253 181 G C -0.232 174.403 174.900 -0.442 0.000 0.979 181 G CA 0.276 45.189 45.100 -0.311 0.000 0.641 181 G HN 0.461 nan 8.290 nan 0.000 0.530 182 L N 0.042 121.067 121.223 -0.329 0.000 2.334 182 L HA 0.756 5.096 4.340 -0.000 0.000 0.272 182 L C 0.411 177.103 176.870 -0.297 0.000 1.020 182 L CA -1.949 52.730 54.840 -0.267 0.000 0.812 182 L CB 0.822 42.803 42.059 -0.130 0.000 1.264 182 L HN 0.123 nan 8.230 nan 0.000 0.439 183 Y N 0.287 120.431 120.300 -0.261 0.000 2.316 183 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 183 Y C 0.676 176.277 175.900 -0.498 0.000 1.267 183 Y CA -0.001 57.823 58.100 -0.461 0.000 1.311 183 Y CB 1.660 39.611 38.460 -0.847 0.000 1.267 183 Y HN 0.573 nan 8.280 nan 0.000 0.516 184 S N 2.629 118.313 115.700 -0.026 0.000 2.535 184 S HA 0.793 5.263 4.470 -0.000 0.000 0.272 184 S C -1.769 172.958 174.600 0.212 0.000 1.149 184 S CA -0.731 57.545 58.200 0.127 0.000 0.888 184 S CB 0.713 63.977 63.200 0.108 0.000 1.110 184 S HN 0.714 nan 8.310 nan 0.000 0.463 185 L N 0.533 121.928 121.223 0.287 0.000 2.397 185 L HA 1.022 5.362 4.340 -0.000 0.000 0.251 185 L C -0.918 176.091 176.870 0.232 0.000 1.064 185 L CA -0.655 54.334 54.840 0.249 0.000 0.859 185 L CB 1.527 43.755 42.059 0.281 0.000 1.468 185 L HN 0.594 nan 8.230 nan 0.000 0.411 186 S N -0.407 115.457 115.700 0.272 0.000 2.536 186 S HA 0.746 5.216 4.470 -0.000 0.000 0.287 186 S C -0.843 173.992 174.600 0.392 0.000 1.101 186 S CA -0.665 57.712 58.200 0.295 0.000 0.950 186 S CB 1.534 64.888 63.200 0.256 0.000 1.056 186 S HN 0.826 nan 8.310 nan 0.000 0.481 187 S N 1.662 117.554 115.700 0.320 0.000 2.454 187 S HA 0.758 5.228 4.470 -0.000 0.000 0.306 187 S C -0.760 174.084 174.600 0.407 0.000 1.100 187 S CA -0.443 57.961 58.200 0.340 0.000 1.087 187 S CB 0.520 63.908 63.200 0.314 0.000 1.019 187 S HN 0.550 nan 8.310 nan 0.000 0.480 188 V N 4.570 124.650 119.914 0.276 0.000 2.914 188 V HA 0.814 4.934 4.120 -0.000 0.000 0.314 188 V C -0.525 175.496 176.094 -0.121 0.000 1.084 188 V CA -0.578 61.806 62.300 0.141 0.000 0.963 188 V CB 2.069 34.014 31.823 0.204 0.000 1.025 188 V HN 0.705 nan 8.190 nan 0.000 0.432 189 V N 2.579 122.293 119.914 -0.333 0.000 3.087 189 V HA 0.799 4.919 4.120 -0.000 0.000 0.306 189 V C -0.531 175.327 176.094 -0.393 0.000 1.187 189 V CA -0.113 61.881 62.300 -0.511 0.000 0.999 189 V CB 2.996 34.242 31.823 -0.961 0.000 1.049 189 V HN 1.079 nan 8.190 nan 0.000 0.431 190 T N 2.511 116.866 114.554 -0.331 0.000 2.829 190 T HA 0.856 5.206 4.350 -0.000 0.000 0.280 190 T C -0.629 173.897 174.700 -0.289 0.000 0.999 190 T CA -0.414 61.533 62.100 -0.256 0.000 0.983 190 T CB 1.397 70.179 68.868 -0.144 0.000 0.968 190 T HN 1.375 nan 8.240 nan 0.000 0.446 191 V N -0.994 118.754 119.914 -0.278 0.000 3.130 191 V HA 0.793 4.913 4.120 -0.000 0.000 0.310 191 V C -2.873 173.155 176.094 -0.110 0.000 1.158 191 V CA -3.164 59.007 62.300 -0.215 0.000 1.029 191 V CB 1.297 32.929 31.823 -0.318 0.000 1.057 191 V HN 0.753 nan 8.190 nan 0.000 0.436 192 P HA 0.029 nan 4.420 nan 0.000 0.261 192 P C 0.704 178.002 177.300 -0.004 0.000 1.165 192 P CA 0.543 63.633 63.100 -0.016 0.000 0.759 192 P CB 0.540 32.245 31.700 0.008 0.000 0.772 193 S N 1.189 116.886 115.700 -0.005 0.000 2.603 193 S HA -0.075 4.395 4.470 -0.000 0.000 0.229 193 S C 1.745 176.358 174.600 0.021 0.000 0.972 193 S CA 1.104 59.307 58.200 0.005 0.000 0.935 193 S CB -0.383 62.817 63.200 0.000 0.000 0.769 193 S HN 0.676 nan 8.310 nan 0.000 0.536 194 S N 1.279 116.994 115.700 0.025 0.000 2.404 194 S HA -0.007 4.463 4.470 -0.000 0.000 0.223 194 S C 1.585 176.209 174.600 0.040 0.000 1.040 194 S CA 0.599 58.816 58.200 0.027 0.000 0.957 194 S CB -0.484 62.727 63.200 0.020 0.000 0.826 194 S HN 0.473 nan 8.310 nan 0.000 0.491 195 S N 1.882 117.619 115.700 0.061 0.000 2.840 195 S HA 0.355 4.825 4.470 -0.000 0.000 0.235 195 S C 0.127 174.794 174.600 0.111 0.000 0.968 195 S CA -0.786 57.459 58.200 0.076 0.000 1.026 195 S CB -1.108 62.147 63.200 0.092 0.000 0.788 195 S HN 0.472 nan 8.310 nan 0.000 0.487 196 L N 1.123 122.406 121.223 0.100 0.000 2.265 196 L HA 0.664 5.004 4.340 -0.000 0.000 0.288 196 L C 1.431 178.339 176.870 0.063 0.000 1.058 196 L CA -0.104 54.803 54.840 0.111 0.000 0.809 196 L CB 0.595 42.712 42.059 0.096 0.000 1.179 196 L HN 0.418 nan 8.230 nan 0.000 0.429 197 G N 1.981 110.812 108.800 0.052 0.000 2.241 197 G HA2 -0.328 3.632 3.960 -0.000 0.000 0.244 197 G HA3 -0.328 3.632 3.960 -0.000 0.000 0.244 197 G C 0.751 175.655 174.900 0.007 0.000 0.998 197 G CA 0.583 45.700 45.100 0.028 0.000 0.621 197 G HN 0.655 nan 8.290 nan 0.000 0.519 198 T N -2.737 111.818 114.554 0.002 0.000 3.054 198 T HA 0.528 4.878 4.350 -0.000 0.000 0.255 198 T C 0.488 175.155 174.700 -0.054 0.000 1.035 198 T CA 1.165 63.255 62.100 -0.017 0.000 0.941 198 T CB 0.812 69.677 68.868 -0.005 0.000 1.026 198 T HN 0.810 nan 8.240 nan 0.000 0.533 199 Q N 1.593 121.340 119.800 -0.088 0.000 2.334 199 Q HA 0.367 4.707 4.340 -0.000 0.000 0.249 199 Q C -1.476 174.314 176.000 -0.350 0.000 0.909 199 Q CA -0.207 55.448 55.803 -0.247 0.000 0.823 199 Q CB 1.290 29.831 28.738 -0.328 0.000 1.353 199 Q HN 0.152 nan 8.270 nan 0.000 0.433 200 T N 3.871 118.268 114.554 -0.262 0.000 2.884 200 T HA 0.361 4.710 4.350 -0.000 0.000 0.298 200 T C -0.791 173.744 174.700 -0.275 0.000 0.998 200 T CA 0.225 62.235 62.100 -0.151 0.000 1.124 200 T CB 0.197 69.040 68.868 -0.042 0.000 0.931 200 T HN 0.393 nan 8.240 nan 0.000 0.531 201 Y N 1.806 122.185 120.300 0.131 0.000 2.328 201 Y HA 0.543 5.093 4.550 -0.000 0.000 0.337 201 Y C -0.049 176.049 175.900 0.330 0.000 0.966 201 Y CA -1.079 57.163 58.100 0.236 0.000 1.136 201 Y CB 0.832 39.411 38.460 0.198 0.000 1.170 201 Y HN 0.459 nan 8.280 nan 0.000 0.470 202 I N 4.111 124.918 120.570 0.395 0.000 2.377 202 I HA 0.358 4.528 4.170 -0.000 0.000 0.293 202 I C -0.300 175.777 176.117 -0.066 0.000 0.987 202 I CA -0.525 60.867 61.300 0.152 0.000 1.185 202 I CB 0.900 38.933 38.000 0.055 0.000 1.341 202 I HN 0.747 nan 8.210 nan 0.000 0.455 203 c N 5.255 123.553 118.600 -0.503 0.000 2.365 203 c HA 0.613 5.183 4.570 -0.000 0.000 0.351 203 c C -0.503 173.282 174.090 -0.508 0.000 1.240 203 c CA -0.756 54.952 56.329 -1.034 0.000 2.062 203 c CB 0.575 42.148 42.510 -1.560 0.000 2.387 203 c HN 0.746 nan 8.230 nan 0.000 0.537 204 N N 3.171 121.602 118.700 -0.449 0.000 2.564 204 N HA 0.370 5.110 4.740 -0.000 0.000 0.248 204 N C -1.192 174.180 175.510 -0.230 0.000 0.986 204 N CA -0.219 52.680 53.050 -0.253 0.000 0.921 204 N CB 1.837 40.226 38.487 -0.163 0.000 1.136 204 N HN 0.629 nan 8.380 nan 0.000 0.509 205 V N 2.641 122.433 119.914 -0.204 0.000 2.370 205 V HA 0.309 4.429 4.120 -0.000 0.000 0.279 205 V C -0.175 175.841 176.094 -0.130 0.000 1.029 205 V CA -0.658 61.535 62.300 -0.179 0.000 0.870 205 V CB 0.930 32.638 31.823 -0.192 0.000 0.984 205 V HN 0.531 nan 8.190 nan 0.000 0.451 206 N N 1.933 120.567 118.700 -0.111 0.000 2.354 206 N HA 0.468 5.208 4.740 -0.000 0.000 0.287 206 N C -1.087 174.405 175.510 -0.029 0.000 1.016 206 N CA -0.601 52.409 53.050 -0.066 0.000 0.871 206 N CB 1.309 39.760 38.487 -0.060 0.000 1.299 206 N HN 0.725 nan 8.380 nan 0.000 0.482 207 H N 1.277 120.264 119.070 -0.138 0.000 2.736 207 H HA 0.262 4.818 4.556 -0.000 0.000 0.271 207 H C 0.680 175.958 175.328 -0.082 0.000 1.184 207 H CA -0.497 55.467 56.048 -0.140 0.000 1.378 207 H CB 0.620 30.296 29.762 -0.142 0.000 1.428 207 H HN 0.531 nan 8.280 nan 0.000 0.500 208 K N 4.113 124.411 120.400 -0.170 0.000 2.009 208 K HA -0.067 4.253 4.320 -0.000 0.000 0.210 208 K C -0.904 175.529 176.600 -0.277 0.000 1.049 208 K CA 1.515 57.696 56.287 -0.178 0.000 0.929 208 K CB -0.507 31.923 32.500 -0.117 0.000 0.714 208 K HN 0.440 nan 8.250 nan 0.000 0.440 209 P HA -0.184 nan 4.420 nan 0.000 0.218 209 P C 0.814 177.929 177.300 -0.308 0.000 1.150 209 P CA 1.886 64.755 63.100 -0.385 0.000 0.841 209 P CB 0.013 31.418 31.700 -0.492 0.000 0.784 210 S N -3.425 112.044 115.700 -0.385 0.000 2.650 210 S HA 0.204 4.674 4.470 -0.000 0.000 0.240 210 S C 0.713 175.281 174.600 -0.054 0.000 1.007 210 S CA -0.143 57.990 58.200 -0.112 0.000 0.984 210 S CB -1.046 62.200 63.200 0.077 0.000 0.910 210 S HN -0.013 nan 8.310 nan 0.000 0.509 211 N N 1.236 119.883 118.700 -0.088 0.000 2.710 211 N HA -0.153 4.587 4.740 -0.000 0.000 0.249 211 N C -1.038 174.461 175.510 -0.019 0.000 1.059 211 N CA 1.207 54.228 53.050 -0.049 0.000 0.720 211 N CB -1.802 36.664 38.487 -0.035 0.000 0.983 211 N HN 0.561 nan 8.380 nan 0.000 0.544 212 T N 1.095 115.651 114.554 0.002 0.000 2.767 212 T HA 0.489 4.839 4.350 -0.000 0.000 0.284 212 T C 0.015 174.714 174.700 -0.002 0.000 0.973 212 T CA -0.361 61.753 62.100 0.022 0.000 0.996 212 T CB 1.155 70.072 68.868 0.080 0.000 0.927 212 T HN 0.087 nan 8.240 nan 0.000 0.456 213 K N 2.374 122.759 120.400 -0.025 0.000 2.545 213 K HA 0.635 4.955 4.320 -0.000 0.000 0.252 213 K C -1.305 175.260 176.600 -0.058 0.000 0.948 213 K CA -0.489 55.770 56.287 -0.045 0.000 0.827 213 K CB 1.948 34.422 32.500 -0.042 0.000 1.128 213 K HN 0.321 nan 8.250 nan 0.000 0.429 214 V N 2.823 122.687 119.914 -0.084 0.000 2.487 214 V HA 0.393 4.513 4.120 -0.000 0.000 0.298 214 V C -0.920 175.104 176.094 -0.116 0.000 1.028 214 V CA -0.887 61.355 62.300 -0.097 0.000 0.860 214 V CB 1.903 33.654 31.823 -0.120 0.000 0.991 214 V HN 0.678 nan 8.190 nan 0.000 0.427 215 D N 3.823 124.165 120.400 -0.097 0.000 2.381 215 D HA 0.439 5.079 4.640 -0.000 0.000 0.235 215 D C -0.426 175.822 176.300 -0.086 0.000 1.068 215 D CA -0.478 53.460 54.000 -0.103 0.000 0.832 215 D CB 2.403 43.160 40.800 -0.072 0.000 1.101 215 D HN 0.325 nan 8.370 nan 0.000 0.515 216 K N 1.610 121.945 120.400 -0.108 0.000 2.244 216 K HA 0.273 4.593 4.320 -0.000 0.000 0.260 216 K C -0.545 176.051 176.600 -0.008 0.000 0.951 216 K CA -0.904 55.349 56.287 -0.057 0.000 0.826 216 K CB 1.259 33.721 32.500 -0.063 0.000 1.108 216 K HN 0.133 nan 8.250 nan 0.000 0.433 217 K N 1.637 122.060 120.400 0.038 0.000 2.276 217 K HA 0.309 4.629 4.320 -0.000 0.000 0.285 217 K C -0.908 175.772 176.600 0.134 0.000 1.062 217 K CA -0.667 55.675 56.287 0.092 0.000 0.918 217 K CB 1.248 33.789 32.500 0.068 0.000 1.055 217 K HN 0.119 nan 8.250 nan 0.000 0.477 218 V N 4.516 124.562 119.914 0.220 0.000 2.368 218 V HA 0.160 4.280 4.120 -0.000 0.000 0.266 218 V C -0.231 175.980 176.094 0.196 0.000 1.045 218 V CA -0.509 61.929 62.300 0.231 0.000 0.899 218 V CB -0.143 31.883 31.823 0.339 0.000 1.006 218 V HN 0.968 nan 8.190 nan 0.000 0.470 219 E N 6.019 126.303 120.200 0.141 0.000 2.212 219 E HA 0.682 5.032 4.350 -0.000 0.000 0.268 219 E C -2.944 173.713 176.600 0.095 0.000 0.902 219 E CA -2.542 53.926 56.400 0.113 0.000 0.779 219 E CB 1.370 31.122 29.700 0.086 0.000 1.172 219 E HN 0.357 nan 8.360 nan 0.000 0.409 220 P HA -0.009 nan 4.420 nan 0.000 0.265 220 P C -0.893 176.439 177.300 0.054 0.000 1.193 220 P CA -0.088 63.050 63.100 0.064 0.000 0.765 220 P CB 0.452 32.186 31.700 0.057 0.000 0.823 221 K N 0.980 121.408 120.400 0.046 0.000 2.355 221 K HA 0.103 4.423 4.320 -0.000 0.000 0.270 221 K C 0.886 177.506 176.600 0.033 0.000 1.003 221 K CA -0.020 56.291 56.287 0.040 0.000 0.957 221 K CB 0.182 32.703 32.500 0.035 0.000 0.939 221 K HN 0.409 nan 8.250 nan 0.000 0.482 222 S N 0.168 115.886 115.700 0.031 0.000 2.954 222 S HA 0.015 4.485 4.470 -0.000 0.000 0.234 222 S C 0.393 175.006 174.600 0.021 0.000 0.978 222 S CA -0.597 57.619 58.200 0.025 0.000 1.045 222 S CB -0.635 62.580 63.200 0.025 0.000 0.807 222 S HN 0.518 nan 8.310 nan 0.000 0.508 223 C N 0.000 119.313 119.300 0.021 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.028 59.018 0.017 0.000 1.963 223 C CB 0.000 27.749 27.740 0.015 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568