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 3ko9_1_F 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 VTIYIDTHD 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 0.000 176.338 176.300 0.063 0.000 1.140 1 M CA 0.000 55.416 55.300 0.193 0.000 0.988 1 M CB 0.000 32.702 32.600 0.170 0.000 1.302 2 R N 1.093 121.649 120.500 0.092 0.000 2.803 2 R HA 0.997 5.336 4.340 -0.001 0.000 0.276 2 R C -1.310 174.965 176.300 -0.041 0.000 0.978 2 R CA -1.134 54.879 56.100 -0.144 0.000 0.939 2 R CB 2.727 32.859 30.300 -0.280 0.000 1.179 2 R HN 1.183 nan 8.270 nan 0.000 0.472 3 V N 2.177 122.012 119.914 -0.133 0.000 2.817 3 V HA 0.356 4.475 4.120 -0.001 0.000 0.303 3 V C -1.440 174.684 176.094 0.049 0.000 1.151 3 V CA -0.665 61.649 62.300 0.024 0.000 0.929 3 V CB 2.395 34.250 31.823 0.054 0.000 1.030 3 V HN 0.480 nan 8.190 nan 0.000 0.427 4 V N 7.932 127.967 119.914 0.202 0.000 2.347 4 V HA 0.529 4.649 4.120 -0.001 0.000 0.280 4 V C -0.095 176.155 176.094 0.261 0.000 1.021 4 V CA -0.340 62.103 62.300 0.238 0.000 0.847 4 V CB 1.483 33.437 31.823 0.218 0.000 0.990 4 V HN 0.702 nan 8.190 nan 0.000 0.444 5 I N 5.231 125.898 120.570 0.160 0.000 2.315 5 I HA 0.414 4.584 4.170 -0.001 0.000 0.291 5 I C 0.146 176.332 176.117 0.115 0.000 1.006 5 I CA 0.030 61.402 61.300 0.121 0.000 1.265 5 I CB 1.186 39.230 38.000 0.073 0.000 1.387 5 I HN 0.573 nan 8.210 nan 0.000 0.475 6 Q N 5.418 125.294 119.800 0.127 0.000 2.337 6 Q HA 0.507 4.846 4.340 -0.001 0.000 0.266 6 Q C -0.561 175.455 176.000 0.028 0.000 1.023 6 Q CA -0.897 54.959 55.803 0.089 0.000 0.829 6 Q CB 2.578 31.409 28.738 0.155 0.000 1.306 6 Q HN 0.460 nan 8.270 nan 0.000 0.449 7 R N 1.554 122.032 120.500 -0.038 0.000 2.357 7 R HA 0.514 4.853 4.340 -0.001 0.000 0.296 7 R C -0.785 175.499 176.300 -0.027 0.000 1.052 7 R CA -0.296 55.745 56.100 -0.100 0.000 0.988 7 R CB 0.736 30.850 30.300 -0.310 0.000 1.025 7 R HN 0.520 nan 8.270 nan 0.000 0.469 8 V N 0.416 120.346 119.914 0.026 0.000 3.078 8 V HA 0.447 4.566 4.120 -0.001 0.000 0.311 8 V C -0.160 175.948 176.094 0.023 0.000 1.138 8 V CA -0.989 61.326 62.300 0.025 0.000 1.007 8 V CB 2.261 34.097 31.823 0.022 0.000 1.045 8 V HN 0.771 nan 8.190 nan 0.000 0.432 9 K N 1.434 121.835 120.400 0.001 0.000 2.446 9 K HA 0.614 4.934 4.320 -0.001 0.000 0.203 9 K C 0.433 177.009 176.600 -0.040 0.000 1.027 9 K CA 0.616 56.889 56.287 -0.024 0.000 1.166 9 K CB 0.407 32.901 32.500 -0.009 0.000 0.869 9 K HN 1.382 nan 8.250 nan 0.000 0.504 10 G N -0.010 108.771 108.800 -0.032 0.000 2.326 10 G HA2 0.347 4.307 3.960 -0.001 0.000 0.413 10 G HA3 0.347 4.307 3.960 -0.001 0.000 0.413 10 G C -1.867 173.026 174.900 -0.012 0.000 1.444 10 G CA -0.585 44.497 45.100 -0.029 0.000 1.002 10 G HN 0.118 nan 8.290 nan 0.000 0.649 11 A N 0.219 123.031 122.820 -0.013 0.000 2.485 11 A HA 0.703 5.022 4.320 -0.001 0.000 0.285 11 A C -0.497 177.082 177.584 -0.008 0.000 1.045 11 A CA -0.485 51.548 52.037 -0.007 0.000 0.792 11 A CB 0.680 19.673 19.000 -0.012 0.000 1.307 11 A HN 1.235 nan 8.150 nan 0.000 0.406 12 I N 2.407 122.977 120.570 0.000 0.000 2.395 12 I HA 0.389 4.558 4.170 -0.001 0.000 0.289 12 I C -0.078 176.042 176.117 0.005 0.000 1.023 12 I CA -0.266 61.036 61.300 0.003 0.000 1.350 12 I CB 1.339 39.343 38.000 0.007 0.000 1.409 12 I HN 0.664 nan 8.210 nan 0.000 0.507 13 L N 6.080 127.305 121.223 0.003 0.000 2.341 13 L HA 0.594 4.933 4.340 -0.001 0.000 0.278 13 L C -0.730 176.149 176.870 0.014 0.000 1.005 13 L CA 0.116 54.959 54.840 0.004 0.000 0.818 13 L CB 1.447 43.503 42.059 -0.006 0.000 1.259 13 L HN 0.635 nan 8.230 nan 0.000 0.418 14 S N 3.482 119.194 115.700 0.021 0.000 2.548 14 S HA 0.772 5.242 4.470 -0.001 0.000 0.286 14 S C -0.687 173.944 174.600 0.052 0.000 1.098 14 S CA -0.679 57.544 58.200 0.038 0.000 0.930 14 S CB 2.018 65.247 63.200 0.048 0.000 1.070 14 S HN 0.587 nan 8.310 nan 0.000 0.480 15 V N -0.303 119.650 119.914 0.066 0.000 3.166 15 V HA 0.679 4.798 4.120 -0.001 0.000 0.317 15 V C 0.101 176.259 176.094 0.106 0.000 1.136 15 V CA -1.314 61.045 62.300 0.099 0.000 1.035 15 V CB 1.074 32.943 31.823 0.078 0.000 1.110 15 V HN 0.826 nan 8.190 nan 0.000 0.450 27 L N -0.238 121.002 121.223 0.028 0.000 2.303 27 L HA 0.807 5.147 4.340 -0.001 0.000 0.266 27 L C -0.149 176.743 176.870 0.035 0.000 1.011 27 L CA -1.071 53.794 54.840 0.042 0.000 0.818 27 L CB 2.436 44.526 42.059 0.051 0.000 1.326 27 L HN 0.311 nan 8.230 nan 0.000 0.435 28 E N 1.896 122.120 120.200 0.040 0.000 2.460 28 E HA 0.338 4.687 4.350 -0.001 0.000 0.249 28 E C -0.915 175.705 176.600 0.032 0.000 0.962 28 E CA -0.513 55.907 56.400 0.033 0.000 0.787 28 E CB 0.981 30.700 29.700 0.032 0.000 1.341 28 E HN 0.404 nan 8.360 nan 0.000 0.407 29 I N 6.054 126.640 120.570 0.026 0.000 2.906 29 I HA -0.135 4.034 4.170 -0.001 0.000 0.301 29 I C 1.231 177.361 176.117 0.021 0.000 1.221 29 I CA 1.032 62.345 61.300 0.022 0.000 1.435 29 I CB 0.206 38.216 38.000 0.017 0.000 1.345 29 I HN 0.684 nan 8.210 nan 0.000 0.558 30 I N 0.620 121.203 120.570 0.021 0.000 4.730 30 I HA 0.298 4.468 4.170 -0.001 0.000 0.332 30 I C 0.266 176.393 176.117 0.017 0.000 1.299 30 I CA -0.020 61.293 61.300 0.021 0.000 1.294 30 I CB 0.603 38.620 38.000 0.029 0.000 1.317 30 I HN 0.352 nan 8.210 nan 0.000 0.457 31 S N 1.058 116.765 115.700 0.012 0.000 2.536 31 S HA 0.652 5.121 4.470 -0.001 0.000 0.287 31 S C -0.868 173.731 174.600 -0.002 0.000 1.101 31 S CA -0.541 57.662 58.200 0.005 0.000 0.950 31 S CB 2.346 65.548 63.200 0.003 0.000 1.056 31 S HN 0.258 nan 8.310 nan 0.000 0.481 32 E N 1.458 121.654 120.200 -0.006 0.000 2.335 32 E HA 0.570 4.919 4.350 -0.001 0.000 0.280 32 E C -1.227 175.364 176.600 -0.015 0.000 0.918 32 E CA -0.604 55.790 56.400 -0.009 0.000 0.765 32 E CB 2.336 32.032 29.700 -0.006 0.000 1.218 32 E HN 0.685 nan 8.360 nan 0.000 0.425 33 I N -1.369 119.190 120.570 -0.019 0.000 2.994 33 I HA 0.606 4.776 4.170 -0.001 0.000 0.306 33 I C -0.500 175.598 176.117 -0.031 0.000 1.195 33 I CA -0.942 60.346 61.300 -0.022 0.000 1.001 33 I CB 1.863 39.850 38.000 -0.022 0.000 1.244 33 I HN 0.200 nan 8.210 nan 0.000 0.437 34 K N 1.850 122.223 120.400 -0.046 0.000 2.660 34 K HA 0.388 4.708 4.320 -0.001 0.000 0.262 34 K C -0.175 176.338 176.600 -0.145 0.000 0.981 34 K CA -0.671 55.570 56.287 -0.077 0.000 1.532 34 K CB -0.369 32.089 32.500 -0.070 0.000 2.490 34 K HN 0.639 nan 8.250 nan 0.000 0.886 35 N N 0.883 119.407 118.700 -0.293 0.000 2.353 35 N HA 0.107 4.847 4.740 -0.001 0.000 0.248 35 N C 0.663 175.848 175.510 -0.541 0.000 1.240 35 N CA 1.299 54.017 53.050 -0.554 0.000 0.862 35 N CB 0.478 38.279 38.487 -1.143 0.000 1.086 35 N HN 0.662 nan 8.380 nan 0.000 0.453 36 G N 0.552 109.264 108.800 -0.146 0.000 2.384 36 G HA2 0.109 4.068 3.960 -0.001 0.000 0.150 36 G HA3 0.109 4.068 3.960 -0.001 0.000 0.150 36 G C -1.770 173.336 174.900 0.345 0.000 1.269 36 G CA -0.752 44.481 45.100 0.221 0.000 1.094 36 G HN 0.404 nan 8.290 nan 0.000 0.467 37 L N 0.701 122.051 121.223 0.211 0.000 2.436 37 L HA 0.676 5.015 4.340 -0.001 0.000 0.268 37 L C -0.600 176.274 176.870 0.007 0.000 0.974 37 L CA -0.693 54.221 54.840 0.124 0.000 0.826 37 L CB 2.310 44.461 42.059 0.154 0.000 1.291 37 L HN 0.641 nan 8.230 nan 0.000 0.406 38 I N 2.199 122.751 120.570 -0.031 0.000 2.385 38 I HA 0.464 4.634 4.170 -0.001 0.000 0.294 38 I C -0.873 175.131 176.117 -0.187 0.000 0.988 38 I CA -0.058 61.142 61.300 -0.166 0.000 1.265 38 I CB 0.909 38.790 38.000 -0.198 0.000 1.388 38 I HN 0.662 nan 8.210 nan 0.000 0.480 39 C N 7.016 126.129 119.300 -0.311 0.000 2.397 39 C HA 0.481 4.940 4.460 -0.001 0.000 0.325 39 C C -0.592 174.250 174.990 -0.247 0.000 1.201 39 C CA -0.833 58.091 59.018 -0.156 0.000 1.377 39 C CB 0.169 27.868 27.740 -0.069 0.000 2.038 39 C HN 0.539 nan 8.230 nan 0.000 0.457 40 F N 3.403 123.384 119.950 0.051 0.000 2.415 40 F HA 0.622 5.148 4.527 -0.001 0.000 0.348 40 F C 0.041 175.897 175.800 0.092 0.000 1.119 40 F CA -0.683 57.352 58.000 0.059 0.000 1.069 40 F CB 1.029 40.041 39.000 0.020 0.000 1.124 40 F HN 0.366 nan 8.300 nan 0.000 0.472 41 L N 3.689 125.083 121.223 0.284 0.000 2.372 41 L HA 0.760 5.100 4.340 -0.001 0.000 0.273 41 L C -0.330 176.739 176.870 0.331 0.000 0.989 41 L CA -0.286 54.725 54.840 0.285 0.000 0.841 41 L CB 1.345 43.591 42.059 0.312 0.000 1.225 41 L HN 0.587 nan 8.230 nan 0.000 0.414 42 G N 5.947 114.946 108.800 0.331 0.000 2.322 42 G HA2 0.556 4.515 3.960 -0.001 0.000 0.309 42 G HA3 0.556 4.515 3.960 -0.001 0.000 0.309 42 G C -0.576 174.799 174.900 0.793 0.000 1.121 42 G CA -0.485 44.936 45.100 0.534 0.000 0.886 42 G HN 0.630 nan 8.290 nan 0.000 0.447 43 I N 2.975 123.878 120.570 0.555 0.000 2.304 43 I HA 0.162 4.332 4.170 -0.001 0.000 0.291 43 I C 0.620 176.668 176.117 -0.114 0.000 1.018 43 I CA -0.836 60.655 61.300 0.319 0.000 1.260 43 I CB 0.902 39.078 38.000 0.295 0.000 1.390 43 I HN 0.447 nan 8.210 nan 0.000 0.475 44 H N 6.152 125.018 119.070 -0.339 0.000 2.690 44 H HA 0.139 4.695 4.556 -0.001 0.000 0.365 44 H C 0.721 175.876 175.328 -0.288 0.000 1.142 44 H CA 0.413 56.095 56.048 -0.610 0.000 1.417 44 H CB 1.280 30.913 29.762 -0.215 0.000 1.446 44 H HN 0.562 nan 8.280 nan 0.000 0.599 45 K N 1.699 121.943 120.400 -0.260 0.000 2.103 45 K HA -0.125 4.194 4.320 -0.001 0.000 0.207 45 K C 0.886 177.515 176.600 0.048 0.000 1.048 45 K CA 1.610 57.843 56.287 -0.089 0.000 0.930 45 K CB 0.224 32.655 32.500 -0.115 0.000 0.716 45 K HN 0.507 nan 8.250 nan 0.000 0.444 46 N N 1.145 120.030 118.700 0.308 0.000 2.276 46 N HA -0.002 4.738 4.740 -0.001 0.000 0.212 46 N C -0.919 174.635 175.510 0.073 0.000 1.127 46 N CA 0.217 53.342 53.050 0.124 0.000 0.834 46 N CB 0.387 38.913 38.487 0.065 0.000 1.014 46 N HN 0.069 nan 8.380 nan 0.000 0.491 47 D N 1.580 122.022 120.400 0.070 0.000 2.363 47 D HA 0.008 4.647 4.640 -0.001 0.000 0.263 47 D C 0.960 177.320 176.300 0.100 0.000 1.258 47 D CA 0.384 54.444 54.000 0.100 0.000 0.907 47 D CB 0.871 41.717 40.800 0.078 0.000 1.107 47 D HN 0.254 nan 8.370 nan 0.000 0.495 48 T N -0.588 114.097 114.554 0.219 0.000 2.770 48 T HA 0.034 4.383 4.350 -0.001 0.000 0.281 48 T C 1.421 176.433 174.700 0.520 0.000 0.981 48 T CA -0.874 61.416 62.100 0.317 0.000 0.955 48 T CB 1.017 70.007 68.868 0.205 0.000 1.060 48 T HN 0.517 nan 8.240 nan 0.000 0.531 49 W N 0.957 122.426 121.300 0.282 0.000 2.392 49 W HA -0.091 4.568 4.660 -0.001 0.000 0.279 49 W C 2.297 178.882 176.519 0.110 0.000 1.225 49 W CA 1.676 59.116 57.345 0.158 0.000 1.233 49 W CB -0.549 28.947 29.460 0.060 0.000 1.122 49 W HN 1.033 nan 8.180 nan 0.000 0.561 50 E N 0.666 120.971 120.200 0.175 0.000 2.072 50 E HA -0.241 4.109 4.350 -0.001 0.000 0.191 50 E C 1.438 178.060 176.600 0.038 0.000 0.985 50 E CA 1.738 58.183 56.400 0.075 0.000 0.801 50 E CB -1.042 28.725 29.700 0.111 0.000 0.750 50 E HN 0.239 nan 8.360 nan 0.000 0.452 51 D N -0.016 120.440 120.400 0.093 0.000 2.144 51 D HA -0.042 4.598 4.640 -0.001 0.000 0.199 51 D C 2.228 178.555 176.300 0.046 0.000 0.984 51 D CA 1.563 55.627 54.000 0.106 0.000 0.834 51 D CB -0.240 40.679 40.800 0.200 0.000 0.955 51 D HN 0.482 nan 8.370 nan 0.000 0.465 52 A N 0.561 123.340 122.820 -0.068 0.000 1.968 52 A HA -0.050 4.270 4.320 -0.001 0.000 0.217 52 A C 2.384 179.664 177.584 -0.507 0.000 1.169 52 A CA 0.552 52.390 52.037 -0.331 0.000 0.638 52 A CB -0.527 18.010 19.000 -0.771 0.000 0.812 52 A HN 0.163 nan 8.150 nan 0.000 0.446 53 L N -2.317 118.586 121.223 -0.534 0.000 2.056 53 L HA -0.161 4.178 4.340 -0.001 0.000 0.207 53 L C 2.531 179.269 176.870 -0.220 0.000 1.078 53 L CA 1.632 56.209 54.840 -0.437 0.000 0.749 53 L CB -0.593 41.277 42.059 -0.316 0.000 0.901 53 L HN 0.567 nan 8.230 nan 0.000 0.433 54 Y N 0.615 120.799 120.300 -0.194 0.000 2.114 54 Y HA -0.338 4.211 4.550 -0.001 0.000 0.282 54 Y C 2.525 178.350 175.900 -0.126 0.000 1.165 54 Y CA 1.627 59.654 58.100 -0.122 0.000 1.148 54 Y CB 0.073 38.489 38.460 -0.072 0.000 0.972 54 Y HN 0.009 nan 8.280 nan 0.000 0.504 55 I N 0.199 120.809 120.570 0.067 0.000 2.076 55 I HA -0.353 3.816 4.170 -0.001 0.000 0.237 55 I C 2.452 178.503 176.117 -0.109 0.000 1.059 55 I CA 1.799 63.111 61.300 0.020 0.000 1.317 55 I CB -1.405 36.622 38.000 0.044 0.000 1.037 55 I HN 0.309 nan 8.210 nan 0.000 0.398 56 I N 0.247 120.611 120.570 -0.343 0.000 2.145 56 I HA -0.363 3.807 4.170 -0.001 0.000 0.244 56 I C 2.875 178.748 176.117 -0.406 0.000 1.075 56 I CA 1.529 62.391 61.300 -0.730 0.000 1.332 56 I CB -0.428 36.989 38.000 -0.971 0.000 1.033 56 I HN 0.228 nan 8.210 nan 0.000 0.410 57 R N 0.928 121.243 120.500 -0.308 0.000 2.082 57 R HA -0.182 4.158 4.340 -0.001 0.000 0.234 57 R C 2.341 178.528 176.300 -0.188 0.000 1.136 57 R CA 1.511 57.464 56.100 -0.245 0.000 0.935 57 R CB -0.056 30.075 30.300 -0.281 0.000 0.842 57 R HN 0.128 nan 8.270 nan 0.000 0.430 58 K N 0.024 120.290 120.400 -0.223 0.000 2.209 58 K HA -0.130 4.189 4.320 -0.001 0.000 0.204 58 K C 2.127 178.713 176.600 -0.025 0.000 1.048 58 K CA 1.064 57.256 56.287 -0.159 0.000 0.940 58 K CB -0.355 32.029 32.500 -0.193 0.000 0.729 58 K HN 0.358 nan 8.250 nan 0.000 0.451 59 C N 0.648 119.976 119.300 0.047 0.000 2.453 59 C HA -0.031 4.429 4.460 -0.001 0.000 0.277 59 C C 2.742 177.812 174.990 0.133 0.000 1.262 59 C CA 0.420 59.528 59.018 0.150 0.000 1.718 59 C CB -0.823 27.120 27.740 0.338 0.000 2.031 59 C HN 0.366 nan 8.230 nan 0.000 0.480 60 L N 1.006 122.286 121.223 0.096 0.000 2.156 60 L HA -0.050 4.289 4.340 -0.001 0.000 0.208 60 L C 2.050 178.898 176.870 -0.038 0.000 1.095 60 L CA 1.235 56.077 54.840 0.004 0.000 0.770 60 L CB -0.445 41.586 42.059 -0.047 0.000 0.914 60 L HN 0.468 nan 8.230 nan 0.000 0.439 61 N N -0.702 117.984 118.700 -0.024 0.000 2.348 61 N HA 0.152 4.891 4.740 -0.001 0.000 0.183 61 N C 0.544 176.069 175.510 0.025 0.000 1.094 61 N CA -0.022 53.014 53.050 -0.024 0.000 0.885 61 N CB 0.641 39.092 38.487 -0.060 0.000 1.065 61 N HN 0.175 nan 8.380 nan 0.000 0.472 62 L N 2.210 123.458 121.223 0.042 0.000 2.559 62 L HA 0.017 4.356 4.340 -0.001 0.000 0.274 62 L C 0.511 177.475 176.870 0.157 0.000 1.205 62 L CA 0.259 55.142 54.840 0.073 0.000 0.907 62 L CB 0.394 42.486 42.059 0.054 0.000 1.153 62 L HN -0.176 nan 8.230 nan 0.000 0.490 63 R N 5.316 125.921 120.500 0.176 0.000 2.419 63 R HA 0.200 4.540 4.340 -0.001 0.000 0.305 63 R C 0.283 176.782 176.300 0.331 0.000 1.242 63 R CA -0.043 56.208 56.100 0.252 0.000 1.105 63 R CB 0.206 30.628 30.300 0.204 0.000 1.116 63 R HN 0.623 nan 8.270 nan 0.000 0.523 64 L N 1.209 122.611 121.223 0.299 0.000 2.728 64 L HA 0.299 4.639 4.340 -0.001 0.000 0.238 64 L C 0.060 176.713 176.870 -0.362 0.000 1.143 64 L CA -0.201 54.642 54.840 0.005 0.000 0.937 64 L CB 0.241 42.131 42.059 -0.282 0.000 1.225 64 L HN 0.423 nan 8.230 nan 0.000 0.507 65 W N 0.333 121.615 121.300 -0.029 0.000 2.706 65 W HA 0.360 5.020 4.660 -0.001 0.000 0.346 65 W C -0.256 176.152 176.519 -0.185 0.000 1.071 65 W CA -0.962 56.313 57.345 -0.117 0.000 1.206 65 W CB 1.253 30.712 29.460 -0.001 0.000 1.413 65 W HN -0.105 nan 8.180 nan 0.000 0.542 66 N N 2.045 120.729 118.700 -0.027 0.000 2.525 66 N HA 0.037 4.777 4.740 -0.001 0.000 0.271 66 N C -0.619 174.900 175.510 0.015 0.000 1.194 66 N CA 0.081 53.081 53.050 -0.084 0.000 0.964 66 N CB 0.981 39.381 38.487 -0.144 0.000 1.126 66 N HN 0.367 nan 8.380 nan 0.000 0.452 67 N N 1.584 120.286 118.700 0.003 0.000 2.518 67 N HA 0.052 4.791 4.740 -0.001 0.000 0.254 67 N C -0.491 175.018 175.510 -0.001 0.000 0.979 67 N CA -0.324 52.730 53.050 0.006 0.000 0.930 67 N CB 0.737 39.229 38.487 0.008 0.000 1.152 67 N HN 0.398 nan 8.380 nan 0.000 0.505 68 D N 2.016 122.414 120.400 -0.003 0.000 4.207 68 D HA -0.334 4.305 4.640 -0.001 0.000 0.160 68 D C 0.589 176.887 176.300 -0.005 0.000 0.724 68 D CA 1.897 55.895 54.000 -0.004 0.000 1.104 68 D CB -0.607 40.191 40.800 -0.003 0.000 0.509 68 D HN 0.586 nan 8.370 nan 0.000 0.475 69 N N 1.712 120.412 118.700 -0.000 0.000 2.171 69 N HA 0.026 4.766 4.740 -0.001 0.000 0.184 69 N C 0.718 176.230 175.510 0.004 0.000 1.021 69 N CA 1.860 54.911 53.050 0.002 0.000 0.854 69 N CB -0.207 38.284 38.487 0.007 0.000 0.994 69 N HN 0.588 nan 8.380 nan 0.000 0.426 70 K N 1.127 121.532 120.400 0.007 0.000 2.270 70 K HA 0.419 4.738 4.320 -0.001 0.000 0.276 70 K C 0.406 177.005 176.600 -0.002 0.000 1.023 70 K CA -0.384 55.914 56.287 0.018 0.000 0.955 70 K CB -0.320 32.198 32.500 0.030 0.000 0.975 70 K HN 0.371 nan 8.250 nan 0.000 0.471 71 T N -2.504 112.057 114.554 0.012 0.000 2.952 71 T HA 0.507 4.856 4.350 -0.001 0.000 0.286 71 T C -0.274 174.454 174.700 0.048 0.000 1.024 71 T CA -0.343 61.705 62.100 -0.086 0.000 1.029 71 T CB 0.249 69.062 68.868 -0.092 0.000 1.094 71 T HN 0.985 nan 8.240 nan 0.000 0.515 72 W N 0.750 122.076 121.300 0.043 0.000 7.223 72 W HA -0.160 4.499 4.660 -0.001 0.000 0.419 72 W C 0.644 177.193 176.519 0.051 0.000 1.661 72 W CA 0.908 58.277 57.345 0.040 0.000 1.173 72 W CB -1.472 27.997 29.460 0.015 0.000 2.887 72 W HN 0.929 nan 8.180 nan 0.000 1.606 73 D N -0.254 120.249 120.400 0.171 0.000 2.531 73 D HA -0.011 4.629 4.640 -0.001 0.000 0.263 73 D C 0.672 177.044 176.300 0.121 0.000 1.057 73 D CA 0.719 54.793 54.000 0.124 0.000 0.909 73 D CB 0.526 41.370 40.800 0.072 0.000 1.236 73 D HN -0.100 nan 8.370 nan 0.000 0.494 74 K N 2.137 122.632 120.400 0.157 0.000 2.244 74 K HA 0.251 4.571 4.320 -0.001 0.000 0.260 74 K C -0.028 176.734 176.600 0.270 0.000 0.951 74 K CA -0.629 55.743 56.287 0.142 0.000 0.826 74 K CB 1.892 34.435 32.500 0.072 0.000 1.108 74 K HN 0.203 nan 8.250 nan 0.000 0.433 75 N N 0.272 119.066 118.700 0.157 0.000 2.447 75 N HA 0.039 4.778 4.740 -0.001 0.000 0.271 75 N C 0.902 176.451 175.510 0.065 0.000 1.226 75 N CA -0.613 52.561 53.050 0.206 0.000 0.980 75 N CB 0.293 38.834 38.487 0.091 0.000 1.206 75 N HN 0.132 nan 8.380 nan 0.000 0.558 76 V N 0.300 120.298 119.914 0.140 0.000 2.392 76 V HA -0.220 3.900 4.120 -0.001 0.000 0.249 76 V C 1.997 177.949 176.094 -0.236 0.000 1.059 76 V CA 1.921 64.193 62.300 -0.047 0.000 1.051 76 V CB -0.693 31.241 31.823 0.184 0.000 0.658 76 V HN 0.703 nan 8.190 nan 0.000 0.455 77 K N -0.478 119.733 120.400 -0.314 0.000 2.025 77 K HA -0.147 4.173 4.320 -0.001 0.000 0.207 77 K C 1.872 178.373 176.600 -0.165 0.000 1.049 77 K CA 1.648 57.723 56.287 -0.353 0.000 0.933 77 K CB -0.458 31.791 32.500 -0.419 0.000 0.714 77 K HN 0.476 nan 8.250 nan 0.000 0.438 78 D N 1.422 121.714 120.400 -0.179 0.000 2.230 78 D HA -0.212 4.428 4.640 -0.001 0.000 0.189 78 D C 1.646 177.780 176.300 -0.276 0.000 1.006 78 D CA 1.466 55.361 54.000 -0.176 0.000 0.853 78 D CB -0.389 40.324 40.800 -0.146 0.000 0.959 78 D HN 0.183 nan 8.370 nan 0.000 0.449 79 L N 0.229 121.154 121.223 -0.498 0.000 2.645 79 L HA 0.095 4.434 4.340 -0.001 0.000 0.235 79 L C 0.072 176.436 176.870 -0.844 0.000 1.150 79 L CA -0.253 54.119 54.840 -0.780 0.000 0.911 79 L CB -0.660 40.638 42.059 -1.268 0.000 1.077 79 L HN -0.001 nan 8.230 nan 0.000 0.438 80 N N 0.819 119.267 118.700 -0.419 0.000 2.629 80 N HA -0.229 4.510 4.740 -0.001 0.000 0.278 80 N C -0.805 174.661 175.510 -0.073 0.000 1.102 80 N CA 0.933 53.898 53.050 -0.142 0.000 0.759 80 N CB -0.529 37.903 38.487 -0.092 0.000 0.911 80 N HN 0.233 nan 8.380 nan 0.000 0.553 81 Y N 0.464 120.782 120.300 0.030 0.000 2.833 81 Y HA 0.534 5.084 4.550 -0.000 0.000 0.323 81 Y C 0.932 176.904 175.900 0.121 0.000 1.220 81 Y CA -1.003 57.092 58.100 -0.009 0.000 1.174 81 Y CB 0.765 39.130 38.460 -0.159 0.000 1.404 81 Y HN 0.110 nan 8.280 nan 0.000 0.607 82 E N 0.029 120.391 120.200 0.270 0.000 2.320 82 E HA 0.681 5.030 4.350 -0.001 0.000 0.264 82 E C -1.794 174.888 176.600 0.136 0.000 0.923 82 E CA -0.799 55.702 56.400 0.168 0.000 0.796 82 E CB 2.260 31.998 29.700 0.063 0.000 1.262 82 E HN 0.204 nan 8.360 nan 0.000 0.428 83 L N 1.704 122.965 121.223 0.063 0.000 2.381 83 L HA 0.392 4.732 4.340 -0.001 0.000 0.274 83 L C -1.471 175.330 176.870 -0.114 0.000 0.988 83 L CA -0.611 54.207 54.840 -0.037 0.000 0.824 83 L CB 1.450 43.437 42.059 -0.120 0.000 1.263 83 L HN 0.336 nan 8.230 nan 0.000 0.410 84 L N 5.229 126.375 121.223 -0.128 0.000 2.287 84 L HA 0.629 4.968 4.340 -0.001 0.000 0.287 84 L C -0.988 175.753 176.870 -0.214 0.000 1.022 84 L CA -0.135 54.616 54.840 -0.148 0.000 0.814 84 L CB 0.864 42.845 42.059 -0.129 0.000 1.217 84 L HN 0.321 nan 8.230 nan 0.000 0.420 85 I N 7.090 127.556 120.570 -0.172 0.000 2.420 85 I HA 0.386 4.555 4.170 -0.001 0.000 0.282 85 I C -0.534 175.631 176.117 0.080 0.000 1.019 85 I CA -0.523 60.692 61.300 -0.142 0.000 1.130 85 I CB 1.412 39.245 38.000 -0.278 0.000 1.262 85 I HN 0.217 nan 8.210 nan 0.000 0.454 86 V N 4.447 124.368 119.914 0.013 0.000 2.448 86 V HA 0.361 4.480 4.120 -0.001 0.000 0.295 86 V C 0.525 176.718 176.094 0.164 0.000 1.025 86 V CA -0.679 61.655 62.300 0.056 0.000 0.859 86 V CB 2.056 33.791 31.823 -0.147 0.000 0.988 86 V HN 0.808 nan 8.190 nan 0.000 0.431 87 S N 3.237 118.999 115.700 0.103 0.000 2.564 87 S HA 0.342 4.812 4.470 -0.001 0.000 0.278 87 S C -0.210 174.438 174.600 0.080 0.000 1.333 87 S CA -0.054 58.218 58.200 0.120 0.000 1.048 87 S CB 0.606 63.790 63.200 -0.028 0.000 0.900 87 S HN 0.794 nan 8.310 nan 0.000 0.505 88 Q N 4.063 123.964 119.800 0.168 0.000 3.605 88 Q HA 0.263 4.603 4.340 -0.001 0.000 0.222 88 Q C 0.039 176.079 176.000 0.067 0.000 0.915 88 Q CA -0.464 55.389 55.803 0.083 0.000 0.731 88 Q CB -0.238 28.599 28.738 0.165 0.000 1.423 88 Q HN 0.767 nan 8.270 nan 0.000 0.446 89 F N 0.010 119.959 119.950 -0.002 0.000 2.333 89 F HA -0.029 4.498 4.527 -0.001 0.000 0.300 89 F C 1.599 177.422 175.800 0.039 0.000 1.083 89 F CA 1.365 59.399 58.000 0.057 0.000 1.395 89 F CB -0.595 38.349 39.000 -0.094 0.000 1.056 89 F HN 0.384 nan 8.300 nan 0.000 0.529 90 T N -1.234 112.718 114.554 -1.003 0.000 3.051 90 T HA -0.070 4.279 4.350 -0.001 0.000 0.269 90 T C 1.709 176.345 174.700 -0.106 0.000 1.127 90 T CA 1.118 62.799 62.100 -0.699 0.000 1.107 90 T CB -0.917 67.513 68.868 -0.730 0.000 0.898 90 T HN 0.537 nan 8.240 nan 0.000 0.517 91 L N -0.900 120.267 121.223 -0.093 0.000 2.362 91 L HA 0.180 4.520 4.340 -0.001 0.000 0.219 91 L C 1.085 177.799 176.870 -0.261 0.000 1.134 91 L CA 0.815 55.567 54.840 -0.146 0.000 0.807 91 L CB -0.353 41.612 42.059 -0.156 0.000 0.927 91 L HN 0.267 nan 8.230 nan 0.000 0.447 92 F N -0.397 119.660 119.950 0.178 0.000 2.730 92 F HA 0.241 4.767 4.527 -0.001 0.000 0.295 92 F C 1.524 177.473 175.800 0.248 0.000 1.143 92 F CA -0.543 57.582 58.000 0.209 0.000 1.367 92 F CB -0.108 39.013 39.000 0.202 0.000 0.970 92 F HN -0.135 nan 8.300 nan 0.000 0.514 93 G N 1.356 110.344 108.800 0.313 0.000 2.716 93 G HA2 -0.084 3.876 3.960 -0.001 0.000 0.296 93 G HA3 -0.084 3.876 3.960 -0.001 0.000 0.296 93 G C 0.166 175.020 174.900 -0.077 0.000 0.811 93 G CA -0.448 44.679 45.100 0.044 0.000 1.758 93 G HN 0.187 nan 8.290 nan 0.000 0.512 94 N N 1.682 120.327 118.700 -0.092 0.000 2.365 94 N HA -0.075 4.665 4.740 -0.001 0.000 0.265 94 N C 1.377 176.813 175.510 -0.123 0.000 1.288 94 N CA 1.087 54.092 53.050 -0.074 0.000 0.869 94 N CB 0.862 39.319 38.487 -0.052 0.000 1.071 94 N HN 0.441 nan 8.380 nan 0.000 0.480 95 T N 0.100 114.603 114.554 -0.085 0.000 3.040 95 T HA 0.147 4.497 4.350 -0.001 0.000 0.266 95 T C 1.698 176.361 174.700 -0.061 0.000 1.005 95 T CA 0.556 62.605 62.100 -0.084 0.000 0.906 95 T CB 0.143 68.964 68.868 -0.078 0.000 1.082 95 T HN 0.460 nan 8.240 nan 0.000 0.531 96 K N 1.687 122.060 120.400 -0.046 0.000 2.211 96 K HA 0.142 4.461 4.320 -0.001 0.000 0.203 96 K C 2.089 178.671 176.600 -0.030 0.000 1.050 96 K CA 1.340 57.608 56.287 -0.031 0.000 0.945 96 K CB -0.701 31.790 32.500 -0.016 0.000 0.732 96 K HN 0.401 nan 8.250 nan 0.000 0.451 97 K N -1.299 119.078 120.400 -0.037 0.000 2.418 97 K HA 0.249 4.569 4.320 -0.001 0.000 0.195 97 K C 0.879 177.456 176.600 -0.038 0.000 1.035 97 K CA 0.737 57.004 56.287 -0.033 0.000 1.003 97 K CB 0.664 33.144 32.500 -0.034 0.000 0.793 97 K HN 0.640 nan 8.250 nan 0.000 0.494 98 G N -0.898 107.873 108.800 -0.047 0.000 2.368 98 G HA2 -0.095 3.865 3.960 -0.001 0.000 0.269 98 G HA3 -0.095 3.865 3.960 -0.001 0.000 0.269 98 G C -0.520 174.349 174.900 -0.052 0.000 1.291 98 G CA -0.507 44.566 45.100 -0.044 0.000 0.903 98 G HN 0.068 nan 8.290 nan 0.000 0.483 99 N N -0.459 118.214 118.700 -0.045 0.000 2.415 99 N HA 0.099 4.839 4.740 -0.001 0.000 0.174 99 N C 0.794 176.274 175.510 -0.049 0.000 1.048 99 N CA 0.098 53.121 53.050 -0.044 0.000 0.895 99 N CB 0.482 38.951 38.487 -0.031 0.000 1.036 99 N HN 0.346 nan 8.380 nan 0.000 0.449 100 K N 2.569 122.937 120.400 -0.053 0.000 2.338 100 K HA 0.187 4.506 4.320 -0.001 0.000 0.290 100 K C -2.432 174.093 176.600 -0.126 0.000 1.069 100 K CA -1.645 54.605 56.287 -0.062 0.000 0.941 100 K CB 0.693 33.165 32.500 -0.046 0.000 1.023 100 K HN -0.118 nan 8.250 nan 0.000 0.477 101 P HA 0.124 nan 4.420 nan 0.000 0.274 101 P C -1.321 175.625 177.300 -0.591 0.000 1.260 101 P CA -0.341 62.546 63.100 -0.354 0.000 0.793 101 P CB 0.565 32.050 31.700 -0.357 0.000 1.048 102 D N -1.347 118.571 120.400 -0.804 0.000 2.857 102 D HA 0.380 5.020 4.640 -0.001 0.000 0.227 102 D C -1.516 174.273 176.300 -0.852 0.000 1.192 102 D CA -0.533 52.990 54.000 -0.795 0.000 0.857 102 D CB 0.684 41.249 40.800 -0.392 0.000 1.645 102 D HN 0.134 nan 8.370 nan 0.000 0.482 103 F N 1.925 121.855 119.950 -0.033 0.000 2.879 103 F HA 0.291 4.817 4.527 -0.001 0.000 0.354 103 F C 1.331 177.177 175.800 0.078 0.000 1.291 103 F CA -0.578 57.490 58.000 0.113 0.000 1.238 103 F CB 0.228 39.419 39.000 0.319 0.000 1.005 103 F HN 0.435 nan 8.300 nan 0.000 0.508 104 H N 0.139 119.280 119.070 0.118 0.000 2.495 104 H HA 0.117 4.673 4.556 -0.001 0.000 0.287 104 H C 1.876 177.190 175.328 -0.023 0.000 1.033 104 H CA 1.205 57.282 56.048 0.048 0.000 1.307 104 H CB 0.241 30.013 29.762 0.016 0.000 1.401 104 H HN 0.376 nan 8.280 nan 0.000 0.555 105 L N -0.002 121.262 121.223 0.069 0.000 2.591 105 L HA 0.207 4.547 4.340 -0.001 0.000 0.228 105 L C 0.940 177.466 176.870 -0.575 0.000 1.133 105 L CA -0.141 54.557 54.840 -0.236 0.000 0.880 105 L CB 0.201 42.169 42.059 -0.152 0.000 1.033 105 L HN 0.037 nan 8.230 nan 0.000 0.450 106 A N 0.385 123.054 122.820 -0.252 0.000 2.274 106 A HA 0.591 4.910 4.320 -0.001 0.000 0.309 106 A C 0.469 177.957 177.584 -0.160 0.000 1.226 106 A CA -0.517 51.344 52.037 -0.293 0.000 0.853 106 A CB 0.232 19.319 19.000 0.145 0.000 1.146 106 A HN 0.186 nan 8.150 nan 0.000 0.518 107 K N 2.930 123.214 120.400 -0.193 0.000 2.491 107 K HA 0.141 4.461 4.320 -0.001 0.000 0.279 107 K C 0.399 176.987 176.600 -0.020 0.000 1.026 107 K CA 0.145 56.370 56.287 -0.104 0.000 1.070 107 K CB -0.050 32.379 32.500 -0.119 0.000 0.887 107 K HN 0.867 nan 8.250 nan 0.000 0.481 108 E N 3.883 124.070 120.200 -0.021 0.000 2.900 108 E HA -0.090 4.260 4.350 -0.001 0.000 0.259 108 E C -1.510 175.112 176.600 0.036 0.000 0.918 108 E CA -1.121 55.279 56.400 -0.000 0.000 0.960 108 E CB 0.545 30.243 29.700 -0.003 0.000 0.908 108 E HN 0.419 nan 8.360 nan 0.000 0.511 109 P HA -0.243 nan 4.420 nan 0.000 0.220 109 P C 0.787 178.182 177.300 0.158 0.000 1.155 109 P CA 1.613 64.801 63.100 0.147 0.000 0.880 109 P CB 0.175 31.909 31.700 0.056 0.000 0.790 110 N N -0.395 118.343 118.700 0.063 0.000 2.062 110 N HA -0.149 4.591 4.740 -0.001 0.000 0.191 110 N C 1.701 177.211 175.510 -0.001 0.000 1.042 110 N CA 1.351 54.410 53.050 0.014 0.000 0.845 110 N CB -0.878 37.618 38.487 0.015 0.000 1.024 110 N HN 0.324 nan 8.380 nan 0.000 0.424 111 E N 1.030 121.245 120.200 0.024 0.000 2.160 111 E HA -0.110 4.240 4.350 -0.001 0.000 0.195 111 E C 1.976 178.626 176.600 0.082 0.000 0.991 111 E CA 1.107 57.531 56.400 0.041 0.000 0.810 111 E CB -0.103 29.603 29.700 0.010 0.000 0.742 111 E HN 0.378 nan 8.360 nan 0.000 0.466 112 A N 1.075 123.948 122.820 0.088 0.000 1.902 112 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 112 A C 2.155 179.779 177.584 0.068 0.000 1.181 112 A CA 1.123 53.271 52.037 0.184 0.000 0.623 112 A CB -0.561 18.622 19.000 0.304 0.000 0.818 112 A HN 0.253 nan 8.150 nan 0.000 0.443 113 L N -0.649 120.388 121.223 -0.310 0.000 2.012 113 L HA -0.140 4.199 4.340 -0.001 0.000 0.210 113 L C 2.176 178.941 176.870 -0.175 0.000 1.073 113 L CA 2.152 56.539 54.840 -0.755 0.000 0.748 113 L CB -0.541 41.047 42.059 -0.785 0.000 0.891 113 L HN 0.359 nan 8.230 nan 0.000 0.431 114 I N -1.460 119.102 120.570 -0.014 0.000 2.286 114 I HA -0.221 3.948 4.170 -0.001 0.000 0.245 114 I C 2.213 178.449 176.117 0.199 0.000 1.104 114 I CA 1.216 62.565 61.300 0.082 0.000 1.397 114 I CB -0.517 37.527 38.000 0.074 0.000 1.072 114 I HN 0.292 nan 8.210 nan 0.000 0.417 115 F N -0.115 119.902 119.950 0.113 0.000 2.161 115 F HA -0.302 4.225 4.527 -0.001 0.000 0.300 115 F C 2.433 178.378 175.800 0.242 0.000 1.089 115 F CA 2.069 60.191 58.000 0.203 0.000 1.282 115 F CB -0.727 38.392 39.000 0.198 0.000 1.010 115 F HN 0.272 nan 8.300 nan 0.000 0.485 116 Y N 1.015 121.446 120.300 0.217 0.000 2.114 116 Y HA -0.265 4.285 4.550 -0.001 0.000 0.284 116 Y C 2.397 178.357 175.900 0.100 0.000 1.143 116 Y CA 2.111 60.306 58.100 0.158 0.000 1.135 116 Y CB -0.783 37.762 38.460 0.142 0.000 0.980 116 Y HN -0.024 nan 8.280 nan 0.000 0.499 117 N N 0.780 119.565 118.700 0.143 0.000 2.069 117 N HA -0.209 4.531 4.740 -0.001 0.000 0.191 117 N C 1.755 177.272 175.510 0.012 0.000 1.031 117 N CA 1.867 54.942 53.050 0.042 0.000 0.852 117 N CB -0.441 38.090 38.487 0.074 0.000 1.018 117 N HN 0.419 nan 8.380 nan 0.000 0.423 118 K N 0.561 120.992 120.400 0.052 0.000 2.152 118 K HA -0.035 4.285 4.320 -0.001 0.000 0.206 118 K C 2.072 178.785 176.600 0.188 0.000 1.048 118 K CA 0.753 57.093 56.287 0.089 0.000 0.933 118 K CB -0.079 32.466 32.500 0.075 0.000 0.721 118 K HN 0.188 nan 8.250 nan 0.000 0.447 119 I N 0.659 121.258 120.570 0.048 0.000 2.333 119 I HA -0.234 3.935 4.170 -0.001 0.000 0.246 119 I C 1.884 178.049 176.117 0.080 0.000 1.106 119 I CA 0.592 61.868 61.300 -0.041 0.000 1.411 119 I CB -0.085 37.844 38.000 -0.118 0.000 1.082 119 I HN 0.097 nan 8.210 nan 0.000 0.420 120 I N 0.773 121.331 120.570 -0.020 0.000 2.286 120 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 120 I C 2.075 178.249 176.117 0.096 0.000 1.115 120 I CA 1.600 62.907 61.300 0.012 0.000 1.392 120 I CB -1.404 36.488 38.000 -0.180 0.000 1.065 120 I HN 0.247 nan 8.210 nan 0.000 0.418 121 D N 0.817 121.256 120.400 0.066 0.000 2.092 121 D HA -0.224 4.416 4.640 -0.001 0.000 0.193 121 D C 2.122 178.483 176.300 0.101 0.000 0.994 121 D CA 1.285 55.328 54.000 0.072 0.000 0.828 121 D CB -0.255 40.575 40.800 0.050 0.000 0.963 121 D HN 0.223 nan 8.370 nan 0.000 0.450 122 E N -0.560 119.714 120.200 0.123 0.000 2.268 122 E HA -0.084 4.266 4.350 -0.001 0.000 0.195 122 E C 1.710 178.315 176.600 0.008 0.000 0.995 122 E CA 0.385 56.842 56.400 0.095 0.000 0.836 122 E CB -0.318 29.507 29.700 0.207 0.000 0.763 122 E HN 0.184 nan 8.360 nan 0.000 0.491 123 F N 0.829 120.785 119.950 0.011 0.000 2.084 123 F HA -0.032 4.494 4.527 -0.001 0.000 0.296 123 F C 2.150 177.987 175.800 0.063 0.000 1.111 123 F CA 1.353 59.364 58.000 0.017 0.000 1.224 123 F CB -0.158 38.834 39.000 -0.013 0.000 0.991 123 F HN -0.028 nan 8.300 nan 0.000 0.471 124 K N 0.021 120.567 120.400 0.242 0.000 2.057 124 K HA -0.237 4.082 4.320 -0.001 0.000 0.207 124 K C 2.107 178.777 176.600 0.117 0.000 1.049 124 K CA 1.577 57.950 56.287 0.143 0.000 0.931 124 K CB -0.229 32.317 32.500 0.078 0.000 0.714 124 K HN 0.080 nan 8.250 nan 0.000 0.440 125 K N 1.337 121.796 120.400 0.099 0.000 2.044 125 K HA -0.203 4.117 4.320 -0.001 0.000 0.210 125 K C 1.828 178.479 176.600 0.085 0.000 1.049 125 K CA 1.660 57.991 56.287 0.073 0.000 0.927 125 K CB 0.084 32.620 32.500 0.060 0.000 0.713 125 K HN 0.132 nan 8.250 nan 0.000 0.443 126 Q N -1.583 118.275 119.800 0.097 0.000 2.482 126 Q HA -0.088 4.251 4.340 -0.001 0.000 0.209 126 Q C 0.282 176.400 176.000 0.198 0.000 0.961 126 Q CA 0.444 56.303 55.803 0.093 0.000 0.945 126 Q CB 0.351 29.098 28.738 0.014 0.000 1.012 126 Q HN 0.359 nan 8.270 nan 0.000 0.515 127 Y N -0.806 119.525 120.300 0.052 0.000 2.709 127 Y HA 0.278 4.828 4.550 -0.001 0.000 0.108 127 Y C -1.107 174.813 175.900 0.034 0.000 0.934 127 Y CA -0.396 57.734 58.100 0.050 0.000 1.857 127 Y CB 0.673 39.184 38.460 0.084 0.000 1.187 127 Y HN -0.011 nan 8.280 nan 0.000 0.218 128 N N 0.699 119.317 118.700 -0.137 0.000 2.554 128 N HA 0.153 4.892 4.740 -0.001 0.000 0.271 128 N C -0.931 174.488 175.510 -0.152 0.000 1.081 128 N CA 0.293 53.200 53.050 -0.239 0.000 0.994 128 N CB 1.045 39.245 38.487 -0.479 0.000 1.641 128 N HN 0.428 nan 8.380 nan 0.000 0.511 129 D N 0.825 121.178 120.400 -0.079 0.000 2.357 129 D HA -0.126 4.514 4.640 -0.001 0.000 0.216 129 D C 0.020 176.283 176.300 -0.061 0.000 0.973 129 D CA 1.203 55.175 54.000 -0.047 0.000 0.912 129 D CB 0.220 41.003 40.800 -0.027 0.000 0.900 129 D HN 0.446 nan 8.370 nan 0.000 0.501 130 D N -1.153 119.186 120.400 -0.101 0.000 2.398 130 D HA 0.080 4.719 4.640 -0.001 0.000 0.210 130 D C 0.992 177.227 176.300 -0.108 0.000 1.094 130 D CA 0.067 54.013 54.000 -0.089 0.000 0.839 130 D CB 0.448 41.198 40.800 -0.083 0.000 0.963 130 D HN 0.044 nan 8.370 nan 0.000 0.506 131 K N 0.079 120.385 120.400 -0.157 0.000 2.374 131 K HA 0.240 4.559 4.320 -0.001 0.000 0.202 131 K C 0.156 176.739 176.600 -0.027 0.000 1.040 131 K CA -0.010 56.197 56.287 -0.133 0.000 1.085 131 K CB 1.834 34.097 32.500 -0.396 0.000 0.873 131 K HN 0.067 nan 8.250 nan 0.000 0.539 132 I N 2.151 122.698 120.570 -0.038 0.000 2.692 132 I HA 0.230 4.400 4.170 -0.001 0.000 0.285 132 I C -0.423 175.662 176.117 -0.052 0.000 1.191 132 I CA -0.953 60.320 61.300 -0.045 0.000 1.128 132 I CB 0.214 38.203 38.000 -0.018 0.000 1.585 132 I HN -0.316 nan 8.210 nan 0.000 0.558 133 K N 3.778 124.150 120.400 -0.048 0.000 2.270 133 K HA 0.522 4.841 4.320 -0.001 0.000 0.276 133 K C 0.193 176.772 176.600 -0.035 0.000 1.023 133 K CA -0.068 56.201 56.287 -0.031 0.000 0.955 133 K CB 1.359 33.845 32.500 -0.024 0.000 0.975 133 K HN 0.580 nan 8.250 nan 0.000 0.471 134 I N -2.063 118.512 120.570 0.008 0.000 3.654 134 I HA 0.829 4.999 4.170 -0.001 0.000 0.278 134 I C 0.180 176.346 176.117 0.080 0.000 1.193 134 I CA -0.939 60.401 61.300 0.066 0.000 1.087 134 I CB 1.938 40.023 38.000 0.141 0.000 1.372 134 I HN 0.456 nan 8.210 nan 0.000 0.507 135 G N 0.351 109.236 108.800 0.142 0.000 2.658 135 G HA2 0.389 4.349 3.960 -0.001 0.000 0.292 135 G HA3 0.389 4.349 3.960 -0.001 0.000 0.292 135 G C -1.552 173.413 174.900 0.108 0.000 1.320 135 G CA -0.952 44.198 45.100 0.084 0.000 0.933 135 G HN 0.696 nan 8.290 nan 0.000 0.476 136 K N 1.326 121.767 120.400 0.068 0.000 2.167 136 K HA 0.120 4.440 4.320 -0.001 0.000 0.275 136 K C -0.175 176.463 176.600 0.063 0.000 1.103 136 K CA -0.504 55.833 56.287 0.084 0.000 0.963 136 K CB -0.199 32.342 32.500 0.067 0.000 1.243 136 K HN 0.369 nan 8.250 nan 0.000 0.407 137 F N 2.958 122.851 119.950 -0.095 0.000 2.537 137 F HA -0.149 4.378 4.527 -0.000 0.000 0.402 137 F C 1.402 177.148 175.800 -0.090 0.000 1.005 137 F CA 2.192 60.083 58.000 -0.183 0.000 1.203 137 F CB 0.299 39.138 39.000 -0.268 0.000 0.955 137 F HN 0.886 nan 8.300 nan 0.000 0.547 138 G N 3.767 112.184 108.800 -0.638 0.000 2.304 138 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.252 138 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.252 138 G C 0.287 175.107 174.900 -0.133 0.000 1.014 138 G CA 0.224 45.090 45.100 -0.391 0.000 0.619 138 G HN 0.727 nan 8.290 nan 0.000 0.525 139 N N -0.021 118.645 118.700 -0.057 0.000 2.524 139 N HA 0.364 5.103 4.740 -0.001 0.000 0.283 139 N C -0.138 175.390 175.510 0.029 0.000 1.142 139 N CA -0.462 52.600 53.050 0.019 0.000 0.984 139 N CB 1.028 39.544 38.487 0.049 0.000 1.155 139 N HN 0.270 nan 8.380 nan 0.000 0.467 140 Y N 1.613 121.903 120.300 -0.017 0.000 2.811 140 Y HA -0.053 4.497 4.550 -0.000 0.000 0.334 140 Y C -0.133 175.766 175.900 -0.002 0.000 1.247 140 Y CA 0.836 58.931 58.100 -0.008 0.000 1.526 140 Y CB 0.350 38.809 38.460 -0.002 0.000 1.284 140 Y HN 0.385 nan 8.280 nan 0.000 0.586 141 M N 5.532 124.776 119.600 -0.594 0.000 2.386 141 M HA 0.206 4.685 4.480 -0.001 0.000 0.293 141 M C -1.368 174.697 176.300 -0.393 0.000 1.120 141 M CA -0.735 54.382 55.300 -0.305 0.000 0.909 141 M CB 2.102 34.591 32.600 -0.184 0.000 1.661 141 M HN 0.691 nan 8.290 nan 0.000 0.452 142 N N 2.956 121.601 118.700 -0.091 0.000 2.425 142 N HA 0.659 5.399 4.740 -0.001 0.000 0.268 142 N C -1.797 173.708 175.510 -0.010 0.000 0.991 142 N CA -0.331 52.709 53.050 -0.017 0.000 0.931 142 N CB 0.901 39.446 38.487 0.095 0.000 1.130 142 N HN 0.543 nan 8.380 nan 0.000 0.493 143 I N 1.976 122.544 120.570 -0.003 0.000 2.439 143 I HA 0.279 4.449 4.170 -0.001 0.000 0.283 143 I C -0.776 175.360 176.117 0.033 0.000 1.023 143 I CA -0.942 60.370 61.300 0.019 0.000 1.100 143 I CB 1.497 39.519 38.000 0.036 0.000 1.238 143 I HN 0.335 nan 8.210 nan 0.000 0.445 144 D N 6.020 126.436 120.400 0.026 0.000 2.351 144 D HA 0.387 5.026 4.640 -0.001 0.000 0.251 144 D C -0.413 175.903 176.300 0.027 0.000 1.137 144 D CA 0.151 54.167 54.000 0.026 0.000 0.879 144 D CB 2.098 42.910 40.800 0.020 0.000 1.181 144 D HN 0.081 nan 8.370 nan 0.000 0.448 145 V N 2.205 122.139 119.914 0.033 0.000 2.623 145 V HA 0.237 4.357 4.120 -0.001 0.000 0.304 145 V C -0.027 176.084 176.094 0.028 0.000 1.054 145 V CA -0.697 61.626 62.300 0.038 0.000 0.882 145 V CB 2.337 34.204 31.823 0.075 0.000 1.002 145 V HN 0.496 nan 8.190 nan 0.000 0.424 146 T N 4.246 118.811 114.554 0.019 0.000 3.400 146 T HA 0.240 4.590 4.350 -0.001 0.000 0.364 146 T C 0.317 175.024 174.700 0.012 0.000 1.636 146 T CA -0.338 61.770 62.100 0.013 0.000 1.211 146 T CB -0.655 68.216 68.868 0.006 0.000 1.180 146 T HN 0.557 nan 8.240 nan 0.000 0.730 147 N N 3.364 122.073 118.700 0.016 0.000 2.359 147 N HA -0.040 4.699 4.740 -0.001 0.000 0.261 147 N C -0.357 175.153 175.510 0.000 0.000 1.267 147 N CA 0.556 53.612 53.050 0.012 0.000 0.864 147 N CB 0.640 39.135 38.487 0.014 0.000 1.063 147 N HN 0.516 nan 8.380 nan 0.000 0.474 148 D N 1.459 121.852 120.400 -0.011 0.000 2.460 148 D HA 0.462 5.102 4.640 -0.001 0.000 0.232 148 D C 0.846 177.117 176.300 -0.047 0.000 1.079 148 D CA -0.143 53.845 54.000 -0.020 0.000 0.864 148 D CB 0.215 41.013 40.800 -0.004 0.000 1.048 148 D HN 0.695 nan 8.370 nan 0.000 0.523 149 G N 4.395 113.176 108.800 -0.031 0.000 3.038 149 G HA2 -0.143 3.817 3.960 -0.001 0.000 0.197 149 G HA3 -0.143 3.817 3.960 -0.001 0.000 0.197 149 G C -1.777 173.118 174.900 -0.007 0.000 1.925 149 G CA -0.132 44.949 45.100 -0.031 0.000 1.405 149 G HN 0.629 nan 8.290 nan 0.000 0.524 150 P HA 0.687 nan 4.420 nan 0.000 0.274 150 P C -0.988 176.313 177.300 0.001 0.000 1.256 150 P CA -0.269 62.827 63.100 -0.007 0.000 0.795 150 P CB 1.749 33.451 31.700 0.003 0.000 1.038 151 V N 0.476 120.383 119.914 -0.012 0.000 2.483 151 V HA 0.338 4.458 4.120 -0.001 0.000 0.297 151 V C -0.230 175.875 176.094 0.019 0.000 1.027 151 V CA -0.298 62.014 62.300 0.021 0.000 0.855 151 V CB 1.791 33.617 31.823 0.006 0.000 0.995 151 V HN 0.690 nan 8.190 nan 0.000 0.424 152 T N 6.207 120.783 114.554 0.037 0.000 2.812 152 T HA 0.629 4.978 4.350 -0.001 0.000 0.282 152 T C -0.560 174.170 174.700 0.049 0.000 0.990 152 T CA -0.394 61.733 62.100 0.044 0.000 0.960 152 T CB 1.277 70.166 68.868 0.036 0.000 0.948 152 T HN 0.260 nan 8.240 nan 0.000 0.438 153 I N 3.218 123.826 120.570 0.063 0.000 2.441 153 I HA 0.414 4.584 4.170 -0.001 0.000 0.295 153 I C -0.737 175.451 176.117 0.120 0.000 0.994 153 I CA -1.279 60.059 61.300 0.064 0.000 1.144 153 I CB 1.512 39.531 38.000 0.032 0.000 1.314 153 I HN 0.710 nan 8.210 nan 0.000 0.445 154 Y N 6.720 127.020 120.300 -0.001 0.000 2.331 154 Y HA 0.667 5.217 4.550 -0.001 0.000 0.334 154 Y C -0.980 174.924 175.900 0.008 0.000 0.960 154 Y CA -0.608 57.491 58.100 -0.001 0.000 1.130 154 Y CB 1.334 39.778 38.460 -0.027 0.000 1.164 154 Y HN 0.431 nan 8.280 nan 0.000 0.458 155 I N 5.200 125.339 120.570 -0.719 0.000 2.646 155 I HA 0.326 4.495 4.170 -0.001 0.000 0.299 155 I C -1.257 174.372 176.117 -0.813 0.000 1.036 155 I CA -0.853 60.126 61.300 -0.537 0.000 1.074 155 I CB 2.058 39.975 38.000 -0.138 0.000 1.258 155 I HN 0.540 nan 8.210 nan 0.000 0.430 156 D N 2.811 122.949 120.400 -0.437 0.000 2.375 156 D HA 0.133 4.772 4.640 -0.001 0.000 0.259 156 D C 1.078 177.263 176.300 -0.191 0.000 1.235 156 D CA -0.310 53.529 54.000 -0.269 0.000 0.924 156 D CB 1.153 41.929 40.800 -0.039 0.000 1.143 156 D HN 0.702 nan 8.370 nan 0.000 0.529 157 T N 1.048 115.467 114.554 -0.225 0.000 2.653 157 T HA -0.329 4.021 4.350 -0.001 0.000 0.267 157 T C 1.308 175.958 174.700 -0.082 0.000 1.037 157 T CA 1.321 63.269 62.100 -0.254 0.000 1.159 157 T CB -0.565 68.219 68.868 -0.141 0.000 0.859 157 T HN 0.432 nan 8.240 nan 0.000 0.449 158 H N 2.103 121.109 119.070 -0.108 0.000 2.606 158 H HA 0.352 4.907 4.556 -0.001 0.000 0.283 158 H C 0.126 175.415 175.328 -0.066 0.000 1.084 158 H CA -0.170 55.825 56.048 -0.089 0.000 1.191 158 H CB -0.975 28.740 29.762 -0.077 0.000 1.289 158 H HN 0.567 nan 8.280 nan 0.000 0.628 159 D N 0.000 120.403 120.400 0.005 0.000 6.856 159 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 159 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 159 D CB 0.000 40.790 40.800 -0.016 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683