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 3knf_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRXXXX XXXXXELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.290 176.300 -0.017 0.000 1.140 1 M CA 0.000 55.356 55.300 0.093 0.000 0.988 1 M CB 0.000 32.688 32.600 0.146 0.000 1.302 2 R N 0.860 121.353 120.500 -0.013 0.000 2.670 2 R HA 0.946 5.204 4.340 -0.137 0.000 0.289 2 R C -1.549 174.645 176.300 -0.177 0.000 0.965 2 R CA -0.962 55.002 56.100 -0.227 0.000 0.899 2 R CB 2.424 32.486 30.300 -0.397 0.000 1.173 2 R HN 1.076 nan 8.270 nan 0.000 0.456 3 V N 3.506 123.246 119.914 -0.291 0.000 2.760 3 V HA 0.392 4.429 4.120 -0.137 0.000 0.309 3 V C -1.168 174.852 176.094 -0.125 0.000 1.077 3 V CA -0.670 61.551 62.300 -0.132 0.000 0.910 3 V CB 2.374 34.165 31.823 -0.054 0.000 1.008 3 V HN 0.468 nan 8.190 nan 0.000 0.424 4 V N 8.094 128.054 119.914 0.077 0.000 2.333 4 V HA 0.486 4.524 4.120 -0.137 0.000 0.274 4 V C 0.128 176.340 176.094 0.196 0.000 1.028 4 V CA -0.305 62.103 62.300 0.180 0.000 0.851 4 V CB 1.107 33.075 31.823 0.241 0.000 1.000 4 V HN 0.662 nan 8.190 nan 0.000 0.456 5 I N 5.006 125.645 120.570 0.114 0.000 2.353 5 I HA 0.439 4.527 4.170 -0.137 0.000 0.293 5 I C 0.029 176.197 176.117 0.084 0.000 0.992 5 I CA -0.241 61.103 61.300 0.074 0.000 1.268 5 I CB 1.212 39.230 38.000 0.031 0.000 1.387 5 I HN 0.569 nan 8.210 nan 0.000 0.478 6 Q N 5.719 125.563 119.800 0.073 0.000 2.290 6 Q HA 0.387 4.645 4.340 -0.137 0.000 0.269 6 Q C -0.680 175.328 176.000 0.013 0.000 1.016 6 Q CA -0.849 54.994 55.803 0.067 0.000 0.754 6 Q CB 2.925 31.750 28.738 0.146 0.000 1.247 6 Q HN 0.490 nan 8.270 nan 0.000 0.451 7 R N 1.784 122.256 120.500 -0.046 0.000 2.537 7 R HA 0.334 4.591 4.340 -0.137 0.000 0.280 7 R C -0.391 175.907 176.300 -0.004 0.000 1.058 7 R CA 0.032 56.071 56.100 -0.102 0.000 1.057 7 R CB 0.433 30.564 30.300 -0.282 0.000 0.973 7 R HN 0.499 nan 8.270 nan 0.000 0.438 8 V N 0.681 120.630 119.914 0.058 0.000 3.188 8 V HA 0.428 4.466 4.120 -0.137 0.000 0.305 8 V C -0.147 175.952 176.094 0.009 0.000 1.232 8 V CA -0.905 61.415 62.300 0.033 0.000 1.043 8 V CB 2.464 34.299 31.823 0.020 0.000 1.068 8 V HN 0.771 nan 8.190 nan 0.000 0.439 9 K N 0.788 121.181 120.400 -0.013 0.000 2.354 9 K HA 0.543 4.780 4.320 -0.137 0.000 0.194 9 K C 0.548 177.116 176.600 -0.053 0.000 1.045 9 K CA 0.959 57.220 56.287 -0.044 0.000 1.026 9 K CB 1.248 33.736 32.500 -0.020 0.000 0.866 9 K HN 1.204 nan 8.250 nan 0.000 0.530 10 G N 0.059 108.839 108.800 -0.033 0.000 2.430 10 G HA2 0.578 4.455 3.960 -0.137 0.000 0.300 10 G HA3 0.578 4.455 3.960 -0.137 0.000 0.300 10 G C -1.889 173.001 174.900 -0.016 0.000 1.330 10 G CA -0.192 44.890 45.100 -0.029 0.000 0.813 10 G HN 0.112 nan 8.290 nan 0.000 0.487 11 A N -0.828 121.983 122.820 -0.015 0.000 2.573 11 A HA 0.645 4.883 4.320 -0.137 0.000 0.299 11 A C -1.907 175.672 177.584 -0.007 0.000 1.060 11 A CA -0.447 51.585 52.037 -0.007 0.000 0.736 11 A CB 1.144 20.133 19.000 -0.018 0.000 1.280 11 A HN 1.152 nan 8.150 nan 0.000 0.401 12 I N 2.271 122.842 120.570 0.002 0.000 2.464 12 I HA 0.327 4.415 4.170 -0.137 0.000 0.277 12 I C -0.212 175.909 176.117 0.007 0.000 1.040 12 I CA -0.020 61.282 61.300 0.004 0.000 1.153 12 I CB 1.487 39.492 38.000 0.008 0.000 1.274 12 I HN 0.667 nan 8.210 nan 0.000 0.469 13 L N 5.471 126.695 121.223 0.002 0.000 2.410 13 L HA 0.433 4.691 4.340 -0.137 0.000 0.273 13 L C -0.167 176.709 176.870 0.011 0.000 1.152 13 L CA 0.634 55.475 54.840 0.002 0.000 0.855 13 L CB 0.374 42.431 42.059 -0.003 0.000 1.129 13 L HN 0.626 nan 8.230 nan 0.000 0.463 14 S N 3.330 119.040 115.700 0.016 0.000 2.549 14 S HA 0.704 5.092 4.470 -0.137 0.000 0.280 14 S C -0.974 173.659 174.600 0.055 0.000 1.109 14 S CA -0.719 57.503 58.200 0.036 0.000 0.905 14 S CB 2.141 65.369 63.200 0.047 0.000 1.081 14 S HN 0.504 nan 8.310 nan 0.000 0.477 15 V N 0.017 119.975 119.914 0.072 0.000 2.735 15 V HA 0.658 4.696 4.120 -0.137 0.000 0.310 15 V C -0.027 176.133 176.094 0.109 0.000 1.061 15 V CA -1.252 61.114 62.300 0.111 0.000 0.913 15 V CB 1.359 33.231 31.823 0.082 0.000 1.005 15 V HN 0.847 nan 8.190 nan 0.000 0.428 27 L N 1.946 123.185 121.223 0.028 0.000 2.588 27 L HA 0.517 4.774 4.340 -0.137 0.000 0.263 27 L C -1.685 175.209 176.870 0.041 0.000 0.935 27 L CA -0.319 54.548 54.840 0.045 0.000 0.891 27 L CB 1.926 44.016 42.059 0.053 0.000 1.318 27 L HN 0.370 nan 8.230 nan 0.000 0.409 28 E N 4.168 124.395 120.200 0.045 0.000 2.340 28 E HA 0.587 4.854 4.350 -0.137 0.000 0.273 28 E C -1.226 175.395 176.600 0.034 0.000 0.891 28 E CA -0.947 55.474 56.400 0.034 0.000 0.757 28 E CB 2.778 32.494 29.700 0.028 0.000 1.231 28 E HN 0.440 nan 8.360 nan 0.000 0.439 29 I N 2.840 123.425 120.570 0.026 0.000 2.472 29 I HA 0.217 4.305 4.170 -0.137 0.000 0.290 29 I C 0.905 177.033 176.117 0.019 0.000 1.016 29 I CA -0.273 61.040 61.300 0.022 0.000 1.348 29 I CB 1.010 39.020 38.000 0.016 0.000 1.417 29 I HN 0.738 nan 8.210 nan 0.000 0.521 30 I N 0.108 120.689 120.570 0.018 0.000 4.607 30 I HA 0.322 4.410 4.170 -0.137 0.000 0.324 30 I C 0.232 176.356 176.117 0.012 0.000 1.279 30 I CA 0.204 61.514 61.300 0.017 0.000 1.286 30 I CB 0.875 38.889 38.000 0.022 0.000 1.265 30 I HN 0.373 nan 8.210 nan 0.000 0.446 31 S N 1.218 116.923 115.700 0.008 0.000 2.536 31 S HA 0.562 4.950 4.470 -0.137 0.000 0.287 31 S C -1.027 173.570 174.600 -0.005 0.000 1.101 31 S CA -0.482 57.718 58.200 0.000 0.000 0.950 31 S CB 2.239 65.439 63.200 0.000 0.000 1.056 31 S HN 0.407 nan 8.310 nan 0.000 0.481 32 E N 2.820 123.013 120.200 -0.012 0.000 2.313 32 E HA 0.389 4.657 4.350 -0.137 0.000 0.280 32 E C -1.192 175.395 176.600 -0.022 0.000 0.898 32 E CA -0.496 55.896 56.400 -0.014 0.000 0.803 32 E CB 0.876 30.571 29.700 -0.009 0.000 1.286 32 E HN 0.736 nan 8.360 nan 0.000 0.401 33 I N 0.678 121.231 120.570 -0.028 0.000 2.924 33 I HA 0.578 4.665 4.170 -0.137 0.000 0.316 33 I C 0.047 176.143 176.117 -0.036 0.000 1.014 33 I CA -0.938 60.342 61.300 -0.033 0.000 1.106 33 I CB 1.357 39.334 38.000 -0.038 0.000 1.311 33 I HN 0.241 nan 8.210 nan 0.000 0.502 34 K N 1.337 121.710 120.400 -0.044 0.000 2.096 34 K HA 0.360 4.598 4.320 -0.137 0.000 0.263 34 K C -0.333 176.190 176.600 -0.129 0.000 1.013 34 K CA -0.916 55.333 56.287 -0.063 0.000 1.218 34 K CB -0.211 32.262 32.500 -0.045 0.000 1.961 34 K HN 0.623 nan 8.250 nan 0.000 0.851 35 N N 1.082 119.634 118.700 -0.247 0.000 2.151 35 N HA -0.006 4.651 4.740 -0.137 0.000 0.265 35 N C 0.633 175.797 175.510 -0.576 0.000 1.254 35 N CA 1.451 54.152 53.050 -0.582 0.000 0.823 35 N CB 0.154 37.899 38.487 -1.237 0.000 1.061 35 N HN 0.690 nan 8.380 nan 0.000 0.472 36 G N 0.595 109.214 108.800 -0.302 0.000 2.334 36 G HA2 0.091 3.968 3.960 -0.137 0.000 0.249 36 G HA3 0.091 3.968 3.960 -0.137 0.000 0.249 36 G C -1.571 173.509 174.900 0.300 0.000 1.327 36 G CA -0.852 44.304 45.100 0.093 0.000 0.979 36 G HN 0.390 nan 8.290 nan 0.000 0.471 37 L N 0.584 121.945 121.223 0.230 0.000 2.334 37 L HA 0.762 5.020 4.340 -0.137 0.000 0.273 37 L C -0.169 176.693 176.870 -0.013 0.000 1.013 37 L CA -0.901 54.015 54.840 0.127 0.000 0.816 37 L CB 2.086 44.230 42.059 0.142 0.000 1.278 37 L HN 0.595 nan 8.230 nan 0.000 0.431 38 I N 1.474 121.998 120.570 -0.078 0.000 2.378 38 I HA 0.380 4.467 4.170 -0.137 0.000 0.291 38 I C -1.061 174.857 176.117 -0.331 0.000 0.992 38 I CA -0.248 60.906 61.300 -0.244 0.000 1.154 38 I CB 1.161 38.981 38.000 -0.300 0.000 1.315 38 I HN 0.626 nan 8.210 nan 0.000 0.448 39 C N 7.451 126.520 119.300 -0.384 0.000 2.293 39 C HA 0.430 4.808 4.460 -0.137 0.000 0.323 39 C C -0.365 174.420 174.990 -0.341 0.000 1.240 39 C CA -0.653 58.211 59.018 -0.256 0.000 1.497 39 C CB -0.219 27.464 27.740 -0.094 0.000 2.171 39 C HN 0.521 nan 8.230 nan 0.000 0.465 40 F N 4.674 124.634 119.950 0.016 0.000 2.405 40 F HA 0.382 4.908 4.527 -0.002 0.000 0.358 40 F C 0.379 176.187 175.800 0.013 0.000 1.151 40 F CA -0.331 57.675 58.000 0.010 0.000 1.161 40 F CB 0.362 39.351 39.000 -0.019 0.000 1.245 40 F HN 0.368 nan 8.300 nan 0.000 0.545 41 L N 3.867 125.199 121.223 0.182 0.000 2.325 41 L HA 0.791 5.048 4.340 -0.137 0.000 0.281 41 L C -0.432 176.567 176.870 0.215 0.000 1.004 41 L CA -0.163 54.775 54.840 0.163 0.000 0.823 41 L CB 1.188 43.349 42.059 0.170 0.000 1.236 41 L HN 0.591 nan 8.230 nan 0.000 0.415 42 G N 6.478 115.379 108.800 0.167 0.000 2.478 42 G HA2 0.541 4.419 3.960 -0.137 0.000 0.317 42 G HA3 0.541 4.419 3.960 -0.137 0.000 0.317 42 G C -0.513 174.671 174.900 0.473 0.000 1.259 42 G CA -0.545 44.711 45.100 0.259 0.000 0.933 42 G HN 0.502 nan 8.290 nan 0.000 0.478 43 I N 2.274 123.171 120.570 0.545 0.000 2.428 43 I HA 0.258 4.346 4.170 -0.137 0.000 0.289 43 I C 0.271 176.610 176.117 0.370 0.000 1.019 43 I CA -0.783 60.784 61.300 0.446 0.000 1.351 43 I CB 1.287 39.459 38.000 0.288 0.000 1.412 43 I HN 0.457 nan 8.210 nan 0.000 0.513 44 H N 6.648 125.730 119.070 0.020 0.000 2.481 44 H HA 0.158 4.629 4.556 -0.140 0.000 0.339 44 H C 0.782 175.964 175.328 -0.244 0.000 1.131 44 H CA -0.376 55.373 56.048 -0.498 0.000 1.301 44 H CB 1.677 31.284 29.762 -0.259 0.000 1.476 44 H HN 0.637 nan 8.280 nan 0.000 0.529 45 K N 2.327 122.486 120.400 -0.402 0.000 2.442 45 K HA -0.136 4.101 4.320 -0.137 0.000 0.200 45 K C -0.233 176.433 176.600 0.109 0.000 1.045 45 K CA 1.505 57.716 56.287 -0.126 0.000 0.937 45 K CB 0.208 32.570 32.500 -0.230 0.000 0.757 45 K HN 0.337 nan 8.250 nan 0.000 0.474 46 N N 1.071 120.017 118.700 0.411 0.000 2.241 46 N HA 0.079 4.737 4.740 -0.137 0.000 0.238 46 N C -1.023 174.515 175.510 0.046 0.000 1.244 46 N CA -0.232 52.891 53.050 0.121 0.000 0.880 46 N CB 0.500 38.997 38.487 0.017 0.000 1.179 46 N HN 0.152 nan 8.380 nan 0.000 0.513 47 D N 1.333 121.761 120.400 0.047 0.000 2.443 47 D HA 0.020 4.578 4.640 -0.137 0.000 0.239 47 D C 1.033 177.340 176.300 0.012 0.000 1.136 47 D CA 0.789 54.806 54.000 0.029 0.000 0.879 47 D CB 1.314 42.057 40.800 -0.095 0.000 1.195 47 D HN 0.167 nan 8.370 nan 0.000 0.443 48 T N -0.893 113.790 114.554 0.214 0.000 2.938 48 T HA 0.143 4.411 4.350 -0.137 0.000 0.285 48 T C 1.074 176.142 174.700 0.613 0.000 1.028 48 T CA -0.927 61.378 62.100 0.341 0.000 1.005 48 T CB 1.052 70.050 68.868 0.216 0.000 1.157 48 T HN 0.592 nan 8.240 nan 0.000 0.550 49 W N 0.810 122.305 121.300 0.325 0.000 2.392 49 W HA -0.114 4.465 4.660 -0.136 0.000 0.279 49 W C 1.501 178.091 176.519 0.119 0.000 1.225 49 W CA 1.106 58.550 57.345 0.164 0.000 1.233 49 W CB 0.140 29.625 29.460 0.042 0.000 1.122 49 W HN 0.789 nan 8.180 nan 0.000 0.561 50 E N 0.781 121.064 120.200 0.139 0.000 2.058 50 E HA -0.246 4.022 4.350 -0.137 0.000 0.194 50 E C 1.542 178.120 176.600 -0.036 0.000 0.997 50 E CA 1.682 58.079 56.400 -0.004 0.000 0.801 50 E CB -1.085 28.645 29.700 0.049 0.000 0.746 50 E HN 0.428 nan 8.360 nan 0.000 0.450 51 D N 1.085 121.528 120.400 0.071 0.000 2.120 51 D HA -0.195 4.363 4.640 -0.137 0.000 0.191 51 D C 1.937 178.251 176.300 0.023 0.000 0.994 51 D CA 1.980 56.025 54.000 0.075 0.000 0.838 51 D CB -0.226 40.674 40.800 0.167 0.000 0.976 51 D HN 0.188 nan 8.370 nan 0.000 0.447 52 A N 1.138 123.973 122.820 0.026 0.000 1.903 52 A HA -0.217 4.021 4.320 -0.137 0.000 0.219 52 A C 2.248 179.547 177.584 -0.476 0.000 1.191 52 A CA 1.318 53.236 52.037 -0.199 0.000 0.638 52 A CB -0.933 17.852 19.000 -0.359 0.000 0.823 52 A HN 0.183 nan 8.150 nan 0.000 0.451 53 L N -1.947 118.856 121.223 -0.700 0.000 2.089 53 L HA -0.225 4.033 4.340 -0.137 0.000 0.213 53 L C 2.288 178.966 176.870 -0.319 0.000 1.079 53 L CA 2.196 56.640 54.840 -0.661 0.000 0.758 53 L CB -1.021 40.676 42.059 -0.604 0.000 0.891 53 L HN 0.603 nan 8.230 nan 0.000 0.433 54 Y N -0.664 119.459 120.300 -0.294 0.000 2.114 54 Y HA -0.204 4.261 4.550 -0.141 0.000 0.284 54 Y C 2.516 178.300 175.900 -0.194 0.000 1.119 54 Y CA 1.474 59.458 58.100 -0.193 0.000 1.108 54 Y CB -0.153 38.229 38.460 -0.130 0.000 0.995 54 Y HN 0.011 nan 8.280 nan 0.000 0.491 55 I N 0.238 120.792 120.570 -0.027 0.000 2.229 55 I HA -0.357 3.730 4.170 -0.137 0.000 0.250 55 I C 2.267 178.247 176.117 -0.228 0.000 1.096 55 I CA 1.770 63.011 61.300 -0.100 0.000 1.358 55 I CB -1.201 36.778 38.000 -0.036 0.000 1.047 55 I HN 0.339 nan 8.210 nan 0.000 0.422 56 I N 0.316 120.634 120.570 -0.419 0.000 2.110 56 I HA -0.277 3.811 4.170 -0.137 0.000 0.236 56 I C 2.809 178.722 176.117 -0.339 0.000 1.068 56 I CA 1.327 62.239 61.300 -0.646 0.000 1.333 56 I CB -0.550 36.923 38.000 -0.879 0.000 1.054 56 I HN 0.106 nan 8.210 nan 0.000 0.402 57 R N 0.974 121.278 120.500 -0.326 0.000 2.159 57 R HA -0.280 3.978 4.340 -0.137 0.000 0.249 57 R C 2.281 178.439 176.300 -0.238 0.000 1.136 57 R CA 1.917 57.861 56.100 -0.259 0.000 0.951 57 R CB -0.127 30.004 30.300 -0.282 0.000 0.876 57 R HN 0.153 nan 8.270 nan 0.000 0.440 58 K N 0.264 120.467 120.400 -0.329 0.000 1.985 58 K HA -0.127 4.110 4.320 -0.137 0.000 0.210 58 K C 2.267 178.808 176.600 -0.098 0.000 1.047 58 K CA 1.619 57.746 56.287 -0.266 0.000 0.932 58 K CB -0.927 31.348 32.500 -0.374 0.000 0.716 58 K HN 0.344 nan 8.250 nan 0.000 0.439 59 C N 1.151 120.435 119.300 -0.027 0.000 2.396 59 C HA -0.108 4.269 4.460 -0.137 0.000 0.277 59 C C 2.773 177.834 174.990 0.119 0.000 1.231 59 C CA 0.676 59.754 59.018 0.099 0.000 1.775 59 C CB -1.006 26.900 27.740 0.276 0.000 2.036 59 C HN 0.362 nan 8.230 nan 0.000 0.484 60 L N 0.211 121.484 121.223 0.083 0.000 2.418 60 L HA 0.025 4.283 4.340 -0.137 0.000 0.218 60 L C 1.913 178.765 176.870 -0.030 0.000 1.125 60 L CA 1.043 55.902 54.840 0.032 0.000 0.835 60 L CB -0.382 41.685 42.059 0.014 0.000 0.953 60 L HN 0.511 nan 8.230 nan 0.000 0.454 61 N N -0.940 117.744 118.700 -0.027 0.000 2.193 61 N HA 0.167 4.825 4.740 -0.137 0.000 0.210 61 N C 0.360 175.878 175.510 0.012 0.000 1.215 61 N CA -0.150 52.885 53.050 -0.026 0.000 0.901 61 N CB 1.108 39.559 38.487 -0.061 0.000 1.060 61 N HN 0.153 nan 8.380 nan 0.000 0.508 62 L N 2.849 124.082 121.223 0.016 0.000 2.700 62 L HA 0.012 4.270 4.340 -0.137 0.000 0.272 62 L C 0.346 177.287 176.870 0.118 0.000 1.176 62 L CA 0.458 55.320 54.840 0.037 0.000 0.961 62 L CB -0.005 42.062 42.059 0.013 0.000 1.249 62 L HN -0.120 nan 8.230 nan 0.000 0.487 63 R N 5.242 125.821 120.500 0.132 0.000 2.459 63 R HA 0.106 4.364 4.340 -0.137 0.000 0.301 63 R C 0.606 177.067 176.300 0.268 0.000 1.286 63 R CA 0.014 56.239 56.100 0.207 0.000 1.046 63 R CB 0.107 30.508 30.300 0.168 0.000 1.071 63 R HN 0.634 nan 8.270 nan 0.000 0.512 64 L N 1.068 122.424 121.223 0.222 0.000 2.693 64 L HA 0.245 4.503 4.340 -0.137 0.000 0.235 64 L C 0.383 177.066 176.870 -0.311 0.000 1.127 64 L CA -0.193 54.673 54.840 0.042 0.000 0.914 64 L CB 0.182 42.066 42.059 -0.291 0.000 1.193 64 L HN 0.478 nan 8.230 nan 0.000 0.502 65 W N 0.375 121.698 121.300 0.038 0.000 2.497 65 W HA 0.318 4.902 4.660 -0.128 0.000 0.359 65 W C -0.073 176.373 176.519 -0.121 0.000 1.131 65 W CA -0.664 56.652 57.345 -0.048 0.000 1.280 65 W CB 1.105 30.596 29.460 0.052 0.000 1.319 65 W HN -0.094 nan 8.180 nan 0.000 0.626 66 N N 1.553 120.297 118.700 0.074 0.000 2.508 66 N HA 0.158 4.816 4.740 -0.137 0.000 0.285 66 N C -0.888 174.658 175.510 0.060 0.000 1.144 66 N CA -0.308 52.738 53.050 -0.007 0.000 0.978 66 N CB 0.712 39.147 38.487 -0.088 0.000 1.180 66 N HN 0.227 nan 8.380 nan 0.000 0.484 67 N N 0.375 119.091 118.700 0.027 0.000 2.648 67 N HA 0.074 4.732 4.740 -0.137 0.000 0.261 67 N C -1.734 173.780 175.510 0.006 0.000 1.138 67 N CA -0.535 52.526 53.050 0.018 0.000 0.804 67 N CB 0.457 38.954 38.487 0.015 0.000 1.237 67 N HN 0.514 nan 8.380 nan 0.000 0.532 68 D N 2.638 123.039 120.400 0.002 0.000 6.363 68 D HA -0.243 4.314 4.640 -0.137 0.000 0.146 68 D C 0.282 176.582 176.300 -0.001 0.000 1.113 68 D CA 1.873 55.871 54.000 -0.002 0.000 0.737 68 D CB -0.044 40.754 40.800 -0.002 0.000 1.417 68 D HN 0.823 nan 8.370 nan 0.000 0.812 69 N N 0.639 119.338 118.700 -0.001 0.000 2.862 69 N HA -0.242 4.416 4.740 -0.137 0.000 0.248 69 N C -1.476 174.037 175.510 0.005 0.000 1.116 69 N CA 1.543 54.594 53.050 0.001 0.000 0.727 69 N CB -1.289 37.200 38.487 0.004 0.000 1.083 69 N HN 0.615 nan 8.380 nan 0.000 0.555 70 K N -0.555 119.846 120.400 0.001 0.000 2.502 70 K HA 0.608 4.846 4.320 -0.137 0.000 0.257 70 K C -0.588 176.002 176.600 -0.017 0.000 0.938 70 K CA -0.400 55.894 56.287 0.011 0.000 0.819 70 K CB 1.901 34.418 32.500 0.027 0.000 1.333 70 K HN 0.288 nan 8.250 nan 0.000 0.434 71 T N -2.481 112.071 114.554 -0.004 0.000 2.945 71 T HA 0.371 4.639 4.350 -0.137 0.000 0.286 71 T C -0.371 174.344 174.700 0.025 0.000 1.025 71 T CA -0.761 61.265 62.100 -0.123 0.000 1.039 71 T CB 0.131 68.952 68.868 -0.078 0.000 1.068 71 T HN 0.724 nan 8.240 nan 0.000 0.497 72 W N 0.948 122.258 121.300 0.016 0.000 6.860 72 W HA -0.143 4.428 4.660 -0.148 0.000 0.428 72 W C 0.442 176.980 176.519 0.031 0.000 1.769 72 W CA 0.978 58.329 57.345 0.009 0.000 1.101 72 W CB -1.481 27.972 29.460 -0.012 0.000 2.946 72 W HN 1.054 nan 8.180 nan 0.000 1.441 73 D N -0.441 120.067 120.400 0.180 0.000 2.403 73 D HA 0.039 4.597 4.640 -0.137 0.000 0.280 73 D C 0.773 177.149 176.300 0.128 0.000 1.091 73 D CA 0.551 54.630 54.000 0.131 0.000 0.884 73 D CB 0.446 41.295 40.800 0.080 0.000 1.427 73 D HN -0.165 nan 8.370 nan 0.000 0.504 74 K N 0.726 121.232 120.400 0.176 0.000 2.267 74 K HA 0.433 4.671 4.320 -0.137 0.000 0.246 74 K C -0.694 176.100 176.600 0.323 0.000 0.954 74 K CA -0.734 55.660 56.287 0.178 0.000 0.824 74 K CB 1.726 34.304 32.500 0.130 0.000 1.167 74 K HN 0.246 nan 8.250 nan 0.000 0.431 75 N N -2.234 116.601 118.700 0.224 0.000 2.457 75 N HA 0.196 4.854 4.740 -0.137 0.000 0.290 75 N C 0.985 176.593 175.510 0.165 0.000 1.232 75 N CA -0.778 52.461 53.050 0.314 0.000 0.852 75 N CB 0.485 39.060 38.487 0.147 0.000 1.313 75 N HN 0.138 nan 8.380 nan 0.000 0.522 76 V N -1.215 118.882 119.914 0.305 0.000 2.311 76 V HA -0.356 3.682 4.120 -0.137 0.000 0.256 76 V C 1.792 177.767 176.094 -0.198 0.000 1.077 76 V CA 1.972 64.300 62.300 0.047 0.000 1.067 76 V CB -1.131 30.793 31.823 0.168 0.000 0.659 76 V HN 0.698 nan 8.190 nan 0.000 0.451 77 K N -0.163 120.043 120.400 -0.324 0.000 2.067 77 K HA -0.067 4.170 4.320 -0.137 0.000 0.203 77 K C 2.047 178.510 176.600 -0.229 0.000 1.048 77 K CA 1.166 57.170 56.287 -0.471 0.000 0.954 77 K CB -0.397 31.751 32.500 -0.587 0.000 0.737 77 K HN 0.469 nan 8.250 nan 0.000 0.444 78 D N 1.475 121.760 120.400 -0.193 0.000 2.154 78 D HA -0.201 4.357 4.640 -0.137 0.000 0.190 78 D C 1.394 177.543 176.300 -0.252 0.000 1.003 78 D CA 1.363 55.265 54.000 -0.164 0.000 0.849 78 D CB -0.178 40.556 40.800 -0.109 0.000 0.942 78 D HN 0.184 nan 8.370 nan 0.000 0.446 79 L N 0.760 121.718 121.223 -0.443 0.000 2.715 79 L HA 0.127 4.385 4.340 -0.137 0.000 0.238 79 L C 0.442 176.848 176.870 -0.774 0.000 1.212 79 L CA -0.244 54.152 54.840 -0.740 0.000 1.017 79 L CB -0.517 40.766 42.059 -1.293 0.000 1.269 79 L HN -0.035 nan 8.230 nan 0.000 0.452 80 N N -0.470 118.028 118.700 -0.336 0.000 2.661 80 N HA -0.254 4.404 4.740 -0.137 0.000 0.249 80 N C 0.153 175.653 175.510 -0.016 0.000 1.142 80 N CA 0.958 53.950 53.050 -0.098 0.000 0.727 80 N CB -0.674 37.745 38.487 -0.113 0.000 1.099 80 N HN 0.309 nan 8.380 nan 0.000 0.558 81 Y N 0.894 121.157 120.300 -0.063 0.000 2.330 81 Y HA 0.305 4.775 4.550 -0.134 0.000 0.387 81 Y C 1.417 177.363 175.900 0.077 0.000 1.365 81 Y CA -0.329 57.716 58.100 -0.092 0.000 1.828 81 Y CB 0.377 38.645 38.460 -0.320 0.000 1.696 81 Y HN 0.069 nan 8.280 nan 0.000 0.616 82 E N -0.288 120.052 120.200 0.234 0.000 2.416 82 E HA 0.641 4.909 4.350 -0.137 0.000 0.273 82 E C -1.944 174.717 176.600 0.102 0.000 0.935 82 E CA -0.962 55.523 56.400 0.141 0.000 0.784 82 E CB 2.036 31.749 29.700 0.023 0.000 1.301 82 E HN 0.139 nan 8.360 nan 0.000 0.454 83 L N 1.099 122.336 121.223 0.022 0.000 2.362 83 L HA 0.476 4.733 4.340 -0.137 0.000 0.271 83 L C -1.166 175.620 176.870 -0.140 0.000 1.002 83 L CA -0.704 54.090 54.840 -0.077 0.000 0.818 83 L CB 1.593 43.528 42.059 -0.207 0.000 1.298 83 L HN 0.462 nan 8.230 nan 0.000 0.420 84 L N 3.753 124.885 121.223 -0.151 0.000 2.353 84 L HA 0.632 4.890 4.340 -0.137 0.000 0.270 84 L C -1.111 175.644 176.870 -0.192 0.000 1.003 84 L CA -0.067 54.684 54.840 -0.148 0.000 0.862 84 L CB 0.628 42.612 42.059 -0.125 0.000 1.221 84 L HN 0.357 nan 8.230 nan 0.000 0.430 85 I N 5.396 125.865 120.570 -0.168 0.000 2.396 85 I HA 0.492 4.579 4.170 -0.137 0.000 0.292 85 I C -0.330 175.815 176.117 0.047 0.000 0.999 85 I CA -0.270 60.953 61.300 -0.128 0.000 1.310 85 I CB 1.684 39.566 38.000 -0.196 0.000 1.404 85 I HN 0.264 nan 8.210 nan 0.000 0.496 86 V N 4.722 124.673 119.914 0.062 0.000 2.612 86 V HA 0.295 4.332 4.120 -0.137 0.000 0.301 86 V C -0.098 176.142 176.094 0.243 0.000 1.059 86 V CA -0.784 61.601 62.300 0.141 0.000 0.886 86 V CB 1.858 33.669 31.823 -0.020 0.000 1.007 86 V HN 0.744 nan 8.190 nan 0.000 0.426 87 S N 3.705 119.587 115.700 0.303 0.000 2.533 87 S HA 0.270 4.658 4.470 -0.137 0.000 0.282 87 S C -0.142 174.527 174.600 0.115 0.000 1.304 87 S CA -0.068 58.276 58.200 0.241 0.000 1.063 87 S CB 0.328 63.437 63.200 -0.152 0.000 0.881 87 S HN 0.688 nan 8.310 nan 0.000 0.493 88 Q N 4.360 124.253 119.800 0.154 0.000 3.244 88 Q HA 0.142 4.400 4.340 -0.137 0.000 0.249 88 Q C 0.417 176.418 176.000 0.002 0.000 0.951 88 Q CA -0.267 55.555 55.803 0.032 0.000 0.740 88 Q CB 0.559 29.317 28.738 0.032 0.000 1.334 88 Q HN 0.929 nan 8.270 nan 0.000 0.448 89 F N -0.126 119.807 119.950 -0.028 0.000 2.236 89 F HA -0.200 4.258 4.527 -0.115 0.000 0.302 89 F C 1.910 177.736 175.800 0.043 0.000 1.073 89 F CA 1.528 59.553 58.000 0.043 0.000 1.336 89 F CB -0.654 38.308 39.000 -0.062 0.000 1.040 89 F HN 0.285 nan 8.300 nan 0.000 0.507 90 T N -1.096 112.914 114.554 -0.908 0.000 3.051 90 T HA -0.011 4.257 4.350 -0.137 0.000 0.269 90 T C 1.630 176.255 174.700 -0.125 0.000 1.127 90 T CA 0.920 62.627 62.100 -0.656 0.000 1.107 90 T CB -0.815 67.528 68.868 -0.876 0.000 0.898 90 T HN 0.539 nan 8.240 nan 0.000 0.517 91 L N -1.050 120.075 121.223 -0.164 0.000 2.376 91 L HA 0.187 4.445 4.340 -0.137 0.000 0.219 91 L C 1.618 178.330 176.870 -0.263 0.000 1.133 91 L CA 0.800 55.509 54.840 -0.219 0.000 0.816 91 L CB -0.305 41.565 42.059 -0.315 0.000 0.933 91 L HN 0.272 nan 8.230 nan 0.000 0.449 92 F N -0.467 119.571 119.950 0.147 0.000 2.714 92 F HA 0.228 4.688 4.527 -0.111 0.000 0.294 92 F C 1.899 177.773 175.800 0.123 0.000 1.120 92 F CA -0.546 57.541 58.000 0.145 0.000 1.398 92 F CB -0.591 38.491 39.000 0.136 0.000 1.120 92 F HN -0.100 nan 8.300 nan 0.000 0.589 93 G N 2.069 111.101 108.800 0.387 0.000 2.118 93 G HA2 -0.163 3.715 3.960 -0.137 0.000 0.268 93 G HA3 -0.163 3.715 3.960 -0.137 0.000 0.268 93 G C 0.148 175.041 174.900 -0.011 0.000 1.006 93 G CA -0.146 45.023 45.100 0.115 0.000 1.066 93 G HN 0.483 nan 8.290 nan 0.000 0.388 94 N N 0.846 119.492 118.700 -0.090 0.000 2.479 94 N HA 0.263 4.921 4.740 -0.137 0.000 0.257 94 N C 1.112 176.565 175.510 -0.096 0.000 1.232 94 N CA 0.388 53.407 53.050 -0.052 0.000 0.920 94 N CB 0.998 39.459 38.487 -0.044 0.000 1.105 94 N HN 0.247 nan 8.380 nan 0.000 0.444 95 T N -1.733 112.789 114.554 -0.053 0.000 3.043 95 T HA 0.248 4.516 4.350 -0.137 0.000 0.272 95 T C 0.840 175.516 174.700 -0.039 0.000 0.990 95 T CA -0.353 61.715 62.100 -0.054 0.000 0.897 95 T CB 0.050 68.895 68.868 -0.038 0.000 1.111 95 T HN 0.362 nan 8.240 nan 0.000 0.529 96 K N 2.495 122.878 120.400 -0.030 0.000 2.057 96 K HA 0.177 4.415 4.320 -0.137 0.000 0.206 96 K C 2.664 179.252 176.600 -0.020 0.000 1.050 96 K CA 1.723 57.998 56.287 -0.019 0.000 0.935 96 K CB -0.885 31.610 32.500 -0.008 0.000 0.715 96 K HN 0.497 nan 8.250 nan 0.000 0.439 97 K N 1.303 121.688 120.400 -0.025 0.000 1.988 97 K HA -0.040 4.198 4.320 -0.137 0.000 0.221 97 K C 1.569 178.157 176.600 -0.020 0.000 1.053 97 K CA 1.903 58.177 56.287 -0.022 0.000 0.959 97 K CB -1.482 31.000 32.500 -0.029 0.000 0.728 97 K HN 0.429 nan 8.250 nan 0.000 0.447 98 G N -1.535 107.248 108.800 -0.028 0.000 3.209 98 G HA2 0.362 4.240 3.960 -0.137 0.000 0.236 98 G HA3 0.362 4.240 3.960 -0.137 0.000 0.236 98 G C -0.155 174.730 174.900 -0.026 0.000 1.329 98 G CA -0.044 45.043 45.100 -0.022 0.000 1.015 98 G HN 0.324 nan 8.290 nan 0.000 0.571 99 N N 0.042 118.730 118.700 -0.019 0.000 2.322 99 N HA 0.103 4.761 4.740 -0.137 0.000 0.216 99 N C -0.175 175.325 175.510 -0.018 0.000 1.144 99 N CA 0.206 53.245 53.050 -0.018 0.000 0.830 99 N CB 0.353 38.833 38.487 -0.011 0.000 1.034 99 N HN 0.381 nan 8.380 nan 0.000 0.484 100 K N 1.172 121.554 120.400 -0.030 0.000 2.371 100 K HA 0.472 4.710 4.320 -0.137 0.000 0.251 100 K C -2.740 173.802 176.600 -0.097 0.000 0.934 100 K CA -1.530 54.735 56.287 -0.036 0.000 0.798 100 K CB 2.463 34.949 32.500 -0.023 0.000 1.204 100 K HN -0.146 nan 8.250 nan 0.000 0.427 101 P HA 0.381 nan 4.420 nan 0.000 0.285 101 P C -1.784 175.098 177.300 -0.696 0.000 1.285 101 P CA -0.547 62.327 63.100 -0.377 0.000 0.854 101 P CB 1.360 32.856 31.700 -0.341 0.000 1.180 102 D N -1.335 118.478 120.400 -0.979 0.000 2.970 102 D HA 0.384 4.941 4.640 -0.137 0.000 0.230 102 D C -1.314 174.275 176.300 -1.185 0.000 1.276 102 D CA -0.590 52.744 54.000 -1.110 0.000 0.910 102 D CB 0.488 40.820 40.800 -0.780 0.000 1.590 102 D HN 0.068 nan 8.370 nan 0.000 0.551 103 F N 1.093 120.863 119.950 -0.300 0.000 2.578 103 F HA 0.344 4.786 4.527 -0.141 0.000 0.314 103 F C 0.840 176.621 175.800 -0.031 0.000 1.225 103 F CA -0.607 57.367 58.000 -0.044 0.000 1.215 103 F CB -0.018 39.114 39.000 0.220 0.000 1.448 103 F HN 0.505 nan 8.300 nan 0.000 0.548 104 H N -0.913 118.217 119.070 0.100 0.000 2.465 104 H HA 0.013 4.489 4.556 -0.134 0.000 0.289 104 H C 1.971 177.268 175.328 -0.051 0.000 1.022 104 H CA 0.179 56.246 56.048 0.031 0.000 1.340 104 H CB 0.436 30.195 29.762 -0.005 0.000 1.437 104 H HN 0.239 nan 8.280 nan 0.000 0.539 105 L N 1.280 122.504 121.223 0.002 0.000 2.042 105 L HA -0.033 4.225 4.340 -0.137 0.000 0.210 105 L C 1.331 177.850 176.870 -0.585 0.000 1.076 105 L CA 0.823 55.494 54.840 -0.282 0.000 0.749 105 L CB -1.254 40.710 42.059 -0.158 0.000 0.893 105 L HN 0.210 nan 8.230 nan 0.000 0.432 106 A N 0.754 123.429 122.820 -0.242 0.000 2.540 106 A HA -0.004 4.234 4.320 -0.137 0.000 0.239 106 A C 0.783 178.291 177.584 -0.126 0.000 1.061 106 A CA -0.079 51.856 52.037 -0.169 0.000 0.758 106 A CB -0.285 18.912 19.000 0.328 0.000 0.991 106 A HN 0.323 nan 8.150 nan 0.000 0.502 107 K N 1.860 122.184 120.400 -0.128 0.000 2.508 107 K HA -0.068 4.170 4.320 -0.137 0.000 0.273 107 K C 0.559 177.179 176.600 0.033 0.000 0.964 107 K CA 0.110 56.367 56.287 -0.049 0.000 0.948 107 K CB 0.419 32.906 32.500 -0.021 0.000 0.917 107 K HN 0.761 nan 8.250 nan 0.000 0.512 108 E N 3.786 124.001 120.200 0.026 0.000 2.493 108 E HA -0.027 4.240 4.350 -0.137 0.000 0.255 108 E C -2.038 174.611 176.600 0.083 0.000 0.999 108 E CA -1.295 55.133 56.400 0.047 0.000 0.934 108 E CB 0.611 30.329 29.700 0.030 0.000 0.940 108 E HN 0.312 nan 8.360 nan 0.000 0.473 109 P HA 0.113 nan 4.420 nan 0.000 0.249 109 P C -0.198 177.187 177.300 0.143 0.000 1.686 109 P CA 0.300 63.488 63.100 0.146 0.000 0.873 109 P CB 0.111 31.844 31.700 0.056 0.000 1.828 110 N N -0.492 118.265 118.700 0.095 0.000 2.496 110 N HA 0.015 4.673 4.740 -0.137 0.000 0.262 110 N C 1.215 176.735 175.510 0.016 0.000 0.981 110 N CA 0.446 53.521 53.050 0.042 0.000 0.903 110 N CB 0.401 38.906 38.487 0.031 0.000 1.737 110 N HN 0.089 nan 8.380 nan 0.000 0.715 111 E N 1.500 121.725 120.200 0.042 0.000 2.107 111 E HA 0.101 4.369 4.350 -0.137 0.000 0.191 111 E C 1.868 178.525 176.600 0.095 0.000 0.982 111 E CA 0.897 57.330 56.400 0.054 0.000 0.809 111 E CB 0.050 29.784 29.700 0.057 0.000 0.756 111 E HN 0.302 nan 8.360 nan 0.000 0.459 112 A N 1.940 124.830 122.820 0.117 0.000 1.903 112 A HA -0.248 3.990 4.320 -0.137 0.000 0.219 112 A C 2.240 179.921 177.584 0.162 0.000 1.191 112 A CA 1.598 53.763 52.037 0.213 0.000 0.638 112 A CB -0.752 18.424 19.000 0.293 0.000 0.823 112 A HN 0.278 nan 8.150 nan 0.000 0.451 113 L N 0.147 121.261 121.223 -0.182 0.000 2.043 113 L HA -0.180 4.078 4.340 -0.137 0.000 0.212 113 L C 2.186 178.917 176.870 -0.232 0.000 1.075 113 L CA 2.186 56.584 54.840 -0.737 0.000 0.752 113 L CB -0.547 41.052 42.059 -0.766 0.000 0.891 113 L HN 0.491 nan 8.230 nan 0.000 0.432 114 I N -1.985 118.557 120.570 -0.048 0.000 2.394 114 I HA -0.250 3.838 4.170 -0.137 0.000 0.251 114 I C 2.297 178.495 176.117 0.135 0.000 1.136 114 I CA 1.168 62.485 61.300 0.029 0.000 1.425 114 I CB -0.562 37.458 38.000 0.032 0.000 1.079 114 I HN 0.200 nan 8.210 nan 0.000 0.425 115 F N 0.943 120.942 119.950 0.082 0.000 2.075 115 F HA -0.302 4.140 4.527 -0.141 0.000 0.297 115 F C 2.633 178.582 175.800 0.247 0.000 1.113 115 F CA 1.651 59.754 58.000 0.171 0.000 1.218 115 F CB -0.359 38.769 39.000 0.214 0.000 0.984 115 F HN -0.001 nan 8.300 nan 0.000 0.472 116 Y N 1.652 122.123 120.300 0.285 0.000 2.114 116 Y HA -0.338 4.126 4.550 -0.144 0.000 0.282 116 Y C 2.316 178.296 175.900 0.134 0.000 1.165 116 Y CA 2.304 60.550 58.100 0.242 0.000 1.148 116 Y CB -0.953 37.652 38.460 0.242 0.000 0.972 116 Y HN 0.079 nan 8.280 nan 0.000 0.504 117 N N 0.361 119.272 118.700 0.352 0.000 2.223 117 N HA -0.162 4.496 4.740 -0.137 0.000 0.185 117 N C 1.729 177.294 175.510 0.091 0.000 1.016 117 N CA 1.401 54.586 53.050 0.225 0.000 0.863 117 N CB -0.267 38.291 38.487 0.119 0.000 0.983 117 N HN 0.424 nan 8.380 nan 0.000 0.429 118 K N 0.509 120.916 120.400 0.012 0.000 2.097 118 K HA -0.041 4.197 4.320 -0.137 0.000 0.206 118 K C 1.880 178.554 176.600 0.124 0.000 1.049 118 K CA 0.674 56.900 56.287 -0.102 0.000 0.933 118 K CB -0.037 32.210 32.500 -0.421 0.000 0.717 118 K HN -0.015 nan 8.250 nan 0.000 0.442 119 I N 1.194 121.847 120.570 0.139 0.000 2.058 119 I HA -0.319 3.768 4.170 -0.137 0.000 0.235 119 I C 1.897 178.112 176.117 0.164 0.000 1.053 119 I CA 1.290 62.653 61.300 0.105 0.000 1.313 119 I CB -0.382 37.607 38.000 -0.019 0.000 1.039 119 I HN 0.121 nan 8.210 nan 0.000 0.396 120 I N 0.209 120.850 120.570 0.118 0.000 2.300 120 I HA -0.342 3.745 4.170 -0.137 0.000 0.252 120 I C 2.189 178.428 176.117 0.203 0.000 1.119 120 I CA 1.697 63.107 61.300 0.183 0.000 1.384 120 I CB -1.515 36.545 38.000 0.100 0.000 1.062 120 I HN 0.390 nan 8.210 nan 0.000 0.426 121 D N 0.601 121.093 120.400 0.152 0.000 2.103 121 D HA -0.189 4.368 4.640 -0.137 0.000 0.199 121 D C 2.098 178.487 176.300 0.148 0.000 0.978 121 D CA 1.056 55.128 54.000 0.119 0.000 0.829 121 D CB 0.204 41.041 40.800 0.061 0.000 0.981 121 D HN 0.219 nan 8.370 nan 0.000 0.464 122 E N -0.384 119.932 120.200 0.193 0.000 2.150 122 E HA -0.113 4.154 4.350 -0.137 0.000 0.193 122 E C 1.942 178.615 176.600 0.122 0.000 0.985 122 E CA 0.558 57.068 56.400 0.184 0.000 0.814 122 E CB -0.558 29.329 29.700 0.312 0.000 0.752 122 E HN 0.179 nan 8.360 nan 0.000 0.466 123 F N 1.163 121.147 119.950 0.057 0.000 2.126 123 F HA -0.157 4.285 4.527 -0.142 0.000 0.299 123 F C 2.036 177.882 175.800 0.078 0.000 1.096 123 F CA 1.583 59.609 58.000 0.043 0.000 1.255 123 F CB -0.103 38.909 39.000 0.020 0.000 0.997 123 F HN 0.048 nan 8.300 nan 0.000 0.479 124 K N -0.359 120.205 120.400 0.273 0.000 2.167 124 K HA -0.133 4.105 4.320 -0.137 0.000 0.203 124 K C 1.970 178.651 176.600 0.136 0.000 1.052 124 K CA 0.822 57.208 56.287 0.166 0.000 0.956 124 K CB -0.192 32.366 32.500 0.097 0.000 0.735 124 K HN 0.111 nan 8.250 nan 0.000 0.451 125 K N 1.309 121.784 120.400 0.125 0.000 2.515 125 K HA -0.136 4.102 4.320 -0.137 0.000 0.196 125 K C 1.482 178.141 176.600 0.098 0.000 1.038 125 K CA 1.074 57.418 56.287 0.095 0.000 0.967 125 K CB 0.261 32.811 32.500 0.084 0.000 0.780 125 K HN 0.228 nan 8.250 nan 0.000 0.483 126 Q N -1.276 118.602 119.800 0.131 0.000 2.462 126 Q HA 0.019 4.277 4.340 -0.137 0.000 0.224 126 Q C 0.492 176.598 176.000 0.177 0.000 0.911 126 Q CA 0.121 55.993 55.803 0.114 0.000 0.925 126 Q CB 0.143 28.924 28.738 0.071 0.000 1.063 126 Q HN 0.130 nan 8.270 nan 0.000 0.572 127 Y N 2.373 122.718 120.300 0.076 0.000 2.486 127 Y HA 0.122 4.588 4.550 -0.140 0.000 0.356 127 Y C 0.464 176.387 175.900 0.039 0.000 1.330 127 Y CA -1.460 56.674 58.100 0.056 0.000 1.557 127 Y CB 0.023 38.527 38.460 0.074 0.000 1.647 127 Y HN 0.142 nan 8.280 nan 0.000 0.585 128 N N 0.253 119.003 118.700 0.083 0.000 2.366 128 N HA 0.062 4.720 4.740 -0.137 0.000 0.277 128 N C -0.371 175.072 175.510 -0.113 0.000 1.275 128 N CA 0.199 53.215 53.050 -0.057 0.000 0.964 128 N CB 0.130 38.546 38.487 -0.118 0.000 1.167 128 N HN 0.489 nan 8.380 nan 0.000 0.568 129 D N -2.934 117.415 120.400 -0.084 0.000 2.424 129 D HA 0.028 4.585 4.640 -0.137 0.000 0.220 129 D C -0.138 176.104 176.300 -0.097 0.000 1.150 129 D CA -0.059 53.901 54.000 -0.067 0.000 0.831 129 D CB -0.306 40.486 40.800 -0.013 0.000 0.981 129 D HN 0.689 nan 8.370 nan 0.000 0.500 130 D N 0.234 120.544 120.400 -0.151 0.000 2.360 130 D HA -0.014 4.543 4.640 -0.137 0.000 0.210 130 D C 1.256 177.448 176.300 -0.179 0.000 1.047 130 D CA 0.385 54.305 54.000 -0.134 0.000 0.854 130 D CB 0.315 41.044 40.800 -0.118 0.000 0.936 130 D HN -0.174 nan 8.370 nan 0.000 0.514 131 K N 0.063 120.284 120.400 -0.297 0.000 2.374 131 K HA 0.177 4.414 4.320 -0.137 0.000 0.196 131 K C 0.015 176.495 176.600 -0.199 0.000 1.023 131 K CA -0.059 56.016 56.287 -0.352 0.000 1.103 131 K CB 1.289 33.218 32.500 -0.952 0.000 0.848 131 K HN 0.247 nan 8.250 nan 0.000 0.528 132 I N 2.309 122.788 120.570 -0.152 0.000 2.362 132 I HA 0.259 4.346 4.170 -0.137 0.000 0.289 132 I C 0.034 176.097 176.117 -0.090 0.000 0.994 132 I CA -0.753 60.469 61.300 -0.129 0.000 1.158 132 I CB 1.285 39.222 38.000 -0.105 0.000 1.315 132 I HN -0.284 nan 8.210 nan 0.000 0.451 133 K N 6.602 126.945 120.400 -0.095 0.000 2.281 133 K HA 0.806 5.044 4.320 -0.137 0.000 0.242 133 K C -0.543 176.044 176.600 -0.021 0.000 0.971 133 K CA -0.665 55.593 56.287 -0.047 0.000 0.834 133 K CB 3.036 35.507 32.500 -0.048 0.000 1.181 133 K HN 0.630 nan 8.250 nan 0.000 0.435 134 I N -3.132 117.459 120.570 0.036 0.000 3.195 134 I HA 0.689 4.777 4.170 -0.137 0.000 0.313 134 I C 0.304 176.475 176.117 0.090 0.000 1.237 134 I CA -0.906 60.462 61.300 0.113 0.000 0.963 134 I CB 1.850 40.000 38.000 0.249 0.000 1.278 134 I HN 0.518 nan 8.210 nan 0.000 0.460 135 G N 1.123 109.988 108.800 0.108 0.000 2.695 135 G HA2 0.523 4.401 3.960 -0.137 0.000 0.213 135 G HA3 0.523 4.401 3.960 -0.137 0.000 0.213 135 G C -0.752 174.181 174.900 0.055 0.000 1.406 135 G CA -0.712 44.422 45.100 0.057 0.000 1.049 135 G HN 0.509 nan 8.290 nan 0.000 0.573 136 K N 0.581 120.998 120.400 0.029 0.000 2.414 136 K HA 0.243 4.480 4.320 -0.137 0.000 0.251 136 K C -0.945 175.673 176.600 0.030 0.000 1.037 136 K CA -0.756 55.554 56.287 0.038 0.000 0.980 136 K CB 1.033 33.554 32.500 0.036 0.000 1.280 136 K HN 0.322 nan 8.250 nan 0.000 0.451 137 F N 2.020 121.886 119.950 -0.140 0.000 2.500 137 F HA -0.127 4.322 4.527 -0.131 0.000 0.409 137 F C 1.455 177.200 175.800 -0.092 0.000 0.982 137 F CA 1.787 59.675 58.000 -0.188 0.000 1.163 137 F CB 0.209 39.044 39.000 -0.275 0.000 0.942 137 F HN 0.926 nan 8.300 nan 0.000 0.535 138 G N 4.841 113.353 108.800 -0.480 0.000 2.366 138 G HA2 -0.336 3.542 3.960 -0.137 0.000 0.299 138 G HA3 -0.336 3.542 3.960 -0.137 0.000 0.299 138 G C -0.357 174.489 174.900 -0.090 0.000 1.020 138 G CA 0.321 45.251 45.100 -0.283 0.000 1.026 138 G HN 0.840 nan 8.290 nan 0.000 0.512 139 N N -0.889 117.780 118.700 -0.052 0.000 2.295 139 N HA 0.309 4.967 4.740 -0.137 0.000 0.293 139 N C -0.362 175.168 175.510 0.032 0.000 1.040 139 N CA -0.836 52.226 53.050 0.020 0.000 0.840 139 N CB 1.650 40.160 38.487 0.038 0.000 1.468 139 N HN 0.256 nan 8.380 nan 0.000 0.478 140 Y N 3.068 123.371 120.300 0.004 0.000 2.916 140 Y HA -0.101 4.372 4.550 -0.128 0.000 0.344 140 Y C -0.575 175.336 175.900 0.018 0.000 1.282 140 Y CA 0.822 58.931 58.100 0.016 0.000 1.604 140 Y CB 0.195 38.663 38.460 0.013 0.000 1.207 140 Y HN 0.412 nan 8.280 nan 0.000 0.561 141 M N 5.492 124.603 119.600 -0.814 0.000 2.644 141 M HA 0.276 4.674 4.480 -0.137 0.000 0.304 141 M C -1.087 174.790 176.300 -0.705 0.000 1.215 141 M CA -0.878 54.122 55.300 -0.499 0.000 0.871 141 M CB 2.318 34.792 32.600 -0.209 0.000 1.740 141 M HN 0.734 nan 8.290 nan 0.000 0.464 142 N N 1.467 120.027 118.700 -0.233 0.000 2.442 142 N HA 0.617 5.275 4.740 -0.137 0.000 0.274 142 N C -2.045 173.448 175.510 -0.029 0.000 1.002 142 N CA -0.454 52.546 53.050 -0.083 0.000 0.910 142 N CB 0.955 39.507 38.487 0.108 0.000 1.244 142 N HN 0.506 nan 8.380 nan 0.000 0.492 143 I N 2.472 123.033 120.570 -0.015 0.000 2.390 143 I HA 0.217 4.305 4.170 -0.137 0.000 0.283 143 I C -0.733 175.406 176.117 0.037 0.000 1.016 143 I CA -0.656 60.657 61.300 0.021 0.000 1.151 143 I CB 1.446 39.476 38.000 0.051 0.000 1.293 143 I HN 0.473 nan 8.210 nan 0.000 0.458 144 D N 6.273 126.691 120.400 0.029 0.000 2.398 144 D HA 0.145 4.703 4.640 -0.137 0.000 0.250 144 D C -0.029 176.289 176.300 0.030 0.000 1.287 144 D CA 0.218 54.235 54.000 0.028 0.000 0.992 144 D CB 0.500 41.313 40.800 0.022 0.000 1.071 144 D HN 0.088 nan 8.370 nan 0.000 0.514 145 V N 2.090 122.030 119.914 0.044 0.000 2.607 145 V HA 0.231 4.269 4.120 -0.137 0.000 0.289 145 V C 0.956 177.069 176.094 0.032 0.000 1.053 145 V CA -0.348 61.980 62.300 0.046 0.000 0.996 145 V CB 1.758 33.633 31.823 0.086 0.000 0.995 145 V HN 0.344 nan 8.190 nan 0.000 0.476 146 T N 4.534 119.101 114.554 0.021 0.000 3.029 146 T HA 0.241 4.509 4.350 -0.137 0.000 0.346 146 T C 0.188 174.898 174.700 0.017 0.000 1.211 146 T CA -0.371 61.738 62.100 0.015 0.000 1.009 146 T CB -0.557 68.314 68.868 0.006 0.000 1.084 146 T HN 0.600 nan 8.240 nan 0.000 0.536 147 N N 2.985 121.698 118.700 0.022 0.000 2.483 147 N HA 0.015 4.673 4.740 -0.137 0.000 0.264 147 N C -0.325 175.190 175.510 0.009 0.000 1.197 147 N CA 0.187 53.249 53.050 0.020 0.000 0.927 147 N CB 1.009 39.510 38.487 0.024 0.000 1.065 147 N HN 0.584 nan 8.380 nan 0.000 0.461 148 D N 1.709 122.110 120.400 0.002 0.000 2.505 148 D HA 0.428 4.986 4.640 -0.137 0.000 0.242 148 D C 0.705 176.986 176.300 -0.031 0.000 1.136 148 D CA -0.265 53.732 54.000 -0.005 0.000 0.954 148 D CB -0.129 40.680 40.800 0.015 0.000 1.002 148 D HN 0.708 nan 8.370 nan 0.000 0.512 149 G N 3.409 112.196 108.800 -0.022 0.000 1.937 149 G HA2 -0.043 3.835 3.960 -0.137 0.000 0.075 149 G HA3 -0.043 3.835 3.960 -0.137 0.000 0.075 149 G C -2.126 172.772 174.900 -0.004 0.000 2.264 149 G CA -0.218 44.866 45.100 -0.027 0.000 1.288 149 G HN 0.543 nan 8.290 nan 0.000 0.396 150 P HA 0.804 nan 4.420 nan 0.000 0.292 150 P C -1.252 176.066 177.300 0.029 0.000 1.308 150 P CA -0.621 62.483 63.100 0.006 0.000 0.933 150 P CB 2.629 34.337 31.700 0.013 0.000 1.217 151 V N 1.240 121.166 119.914 0.020 0.000 2.439 151 V HA 0.426 4.464 4.120 -0.137 0.000 0.282 151 V C 0.068 176.190 176.094 0.046 0.000 1.039 151 V CA 0.019 62.364 62.300 0.075 0.000 0.913 151 V CB 1.314 33.166 31.823 0.049 0.000 0.983 151 V HN 0.741 nan 8.190 nan 0.000 0.460 152 T N 5.883 120.469 114.554 0.054 0.000 3.077 152 T HA 0.461 4.729 4.350 -0.137 0.000 0.359 152 T C -0.498 174.233 174.700 0.053 0.000 1.108 152 T CA -0.326 61.805 62.100 0.053 0.000 1.170 152 T CB 0.347 69.245 68.868 0.049 0.000 1.045 152 T HN 0.224 nan 8.240 nan 0.000 0.505 153 I N 2.867 123.467 120.570 0.050 0.000 2.499 153 I HA 0.461 4.549 4.170 -0.137 0.000 0.296 153 I C -0.339 175.847 176.117 0.115 0.000 0.992 153 I CA -1.490 59.838 61.300 0.046 0.000 1.297 153 I CB 0.952 38.952 38.000 -0.001 0.000 1.410 153 I HN 0.627 nan 8.210 nan 0.000 0.507 154 Y N 6.190 126.479 120.300 -0.019 0.000 2.354 154 Y HA 0.553 4.994 4.550 -0.182 0.000 0.330 154 Y C -1.157 174.744 175.900 0.002 0.000 1.011 154 Y CA -0.897 57.199 58.100 -0.006 0.000 1.099 154 Y CB 1.004 39.453 38.460 -0.018 0.000 1.179 154 Y HN 0.282 nan 8.280 nan 0.000 0.442 155 I N 5.309 125.574 120.570 -0.507 0.000 2.562 155 I HA 0.338 4.425 4.170 -0.137 0.000 0.301 155 I C -0.801 174.943 176.117 -0.621 0.000 1.003 155 I CA -0.708 60.390 61.300 -0.336 0.000 1.127 155 I CB 1.817 39.757 38.000 -0.100 0.000 1.304 155 I HN 0.645 nan 8.210 nan 0.000 0.446 156 D N 3.469 123.732 120.400 -0.228 0.000 2.389 156 D HA 0.146 4.704 4.640 -0.137 0.000 0.256 156 D C 1.062 177.297 176.300 -0.107 0.000 1.239 156 D CA -0.240 53.668 54.000 -0.154 0.000 0.925 156 D CB 1.232 42.085 40.800 0.089 0.000 1.145 156 D HN 0.678 nan 8.370 nan 0.000 0.542 157 T N 0.793 115.243 114.554 -0.173 0.000 2.822 157 T HA -0.241 4.027 4.350 -0.137 0.000 0.270 157 T C 1.430 176.078 174.700 -0.088 0.000 1.064 157 T CA 1.175 63.155 62.100 -0.199 0.000 1.131 157 T CB -0.286 68.482 68.868 -0.168 0.000 0.858 157 T HN 0.384 nan 8.240 nan 0.000 0.483 158 H N 1.071 120.106 119.070 -0.058 0.000 2.428 158 H HA 0.122 4.599 4.556 -0.131 0.000 0.296 158 H C 2.146 177.445 175.328 -0.048 0.000 1.062 158 H CA 0.946 56.953 56.048 -0.067 0.000 1.350 158 H CB -0.949 28.775 29.762 -0.063 0.000 1.403 158 H HN 0.462 nan 8.280 nan 0.000 0.533 159 D N 0.083 120.536 120.400 0.089 0.000 2.191 159 D HA -0.128 4.429 4.640 -0.137 0.000 0.195 159 D C 0.672 176.975 176.300 0.004 0.000 1.003 159 D CA 1.071 55.103 54.000 0.053 0.000 0.867 159 D CB 0.153 40.989 40.800 0.060 0.000 0.926 159 D HN 0.113 nan 8.370 nan 0.000 0.450 160 I N 0.000 120.540 120.570 -0.050 0.000 2.984 160 I HA 0.000 4.088 4.170 -0.137 0.000 0.288 160 I CA 0.000 61.242 61.300 -0.097 0.000 1.566 160 I CB 0.000 37.868 38.000 -0.219 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494