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 3ko5_1_A DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX 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 0.000 176.342 176.300 0.070 0.000 1.140 1 M CA 0.000 55.400 55.300 0.166 0.000 0.988 1 M CB 0.000 32.714 32.600 0.190 0.000 1.302 2 R N 1.133 121.698 120.500 0.109 0.000 2.562 2 R HA 0.941 5.200 4.340 -0.135 0.000 0.298 2 R C -1.248 175.034 176.300 -0.030 0.000 0.961 2 R CA -0.948 55.087 56.100 -0.109 0.000 0.881 2 R CB 2.458 32.609 30.300 -0.250 0.000 1.159 2 R HN 0.980 nan 8.270 nan 0.000 0.450 3 V N 3.793 123.630 119.914 -0.129 0.000 2.686 3 V HA 0.410 4.448 4.120 -0.135 0.000 0.306 3 V C -1.113 175.000 176.094 0.032 0.000 1.065 3 V CA -0.704 61.605 62.300 0.015 0.000 0.894 3 V CB 2.303 34.160 31.823 0.056 0.000 1.004 3 V HN 0.465 nan 8.190 nan 0.000 0.424 4 V N 8.059 128.091 119.914 0.197 0.000 2.347 4 V HA 0.514 4.553 4.120 -0.135 0.000 0.280 4 V C -0.073 176.184 176.094 0.271 0.000 1.021 4 V CA -0.306 62.151 62.300 0.262 0.000 0.847 4 V CB 1.457 33.441 31.823 0.268 0.000 0.990 4 V HN 0.692 nan 8.190 nan 0.000 0.444 5 I N 5.491 126.164 120.570 0.172 0.000 2.339 5 I HA 0.434 4.522 4.170 -0.135 0.000 0.290 5 I C -0.007 176.178 176.117 0.112 0.000 0.994 5 I CA -0.254 61.116 61.300 0.116 0.000 1.191 5 I CB 1.280 39.320 38.000 0.066 0.000 1.343 5 I HN 0.541 nan 8.210 nan 0.000 0.458 6 Q N 5.795 125.661 119.800 0.110 0.000 2.337 6 Q HA 0.468 4.727 4.340 -0.135 0.000 0.266 6 Q C -0.548 175.464 176.000 0.020 0.000 1.023 6 Q CA -0.926 54.929 55.803 0.086 0.000 0.829 6 Q CB 2.974 31.811 28.738 0.165 0.000 1.306 6 Q HN 0.479 nan 8.270 nan 0.000 0.449 7 R N 1.985 122.461 120.500 -0.041 0.000 2.267 7 R HA 0.348 4.607 4.340 -0.135 0.000 0.319 7 R C -0.579 175.714 176.300 -0.013 0.000 1.067 7 R CA -0.202 55.832 56.100 -0.111 0.000 0.936 7 R CB 0.496 30.594 30.300 -0.337 0.000 1.006 7 R HN 0.506 nan 8.270 nan 0.000 0.452 8 V N 1.645 121.597 119.914 0.063 0.000 2.864 8 V HA 0.438 4.476 4.120 -0.135 0.000 0.314 8 V C 0.317 176.441 176.094 0.050 0.000 1.073 8 V CA -0.891 61.438 62.300 0.048 0.000 0.956 8 V CB 2.294 34.134 31.823 0.029 0.000 1.023 8 V HN 0.724 nan 8.190 nan 0.000 0.435 9 K N 1.864 122.273 120.400 0.015 0.000 2.361 9 K HA 0.412 4.651 4.320 -0.135 0.000 0.196 9 K C 0.654 177.224 176.600 -0.050 0.000 1.039 9 K CA 1.079 57.354 56.287 -0.019 0.000 1.001 9 K CB 0.700 33.195 32.500 -0.007 0.000 0.795 9 K HN 1.193 nan 8.250 nan 0.000 0.495 10 G N -0.291 108.491 108.800 -0.030 0.000 2.411 10 G HA2 0.523 4.401 3.960 -0.135 0.000 0.295 10 G HA3 0.523 4.401 3.960 -0.135 0.000 0.295 10 G C -1.923 172.966 174.900 -0.019 0.000 1.542 10 G CA -0.296 44.783 45.100 -0.034 0.000 0.814 10 G HN 0.108 nan 8.290 nan 0.000 0.557 11 A N 0.478 123.284 122.820 -0.024 0.000 2.459 11 A HA 0.799 5.037 4.320 -0.135 0.000 0.296 11 A C -1.035 176.537 177.584 -0.020 0.000 1.039 11 A CA -0.491 51.535 52.037 -0.019 0.000 0.698 11 A CB 1.112 20.093 19.000 -0.031 0.000 1.261 11 A HN 0.886 nan 8.150 nan 0.000 0.405 12 I N 2.718 123.281 120.570 -0.012 0.000 2.382 12 I HA 0.381 4.470 4.170 -0.135 0.000 0.286 12 I C -0.689 175.423 176.117 -0.010 0.000 1.002 12 I CA -0.454 60.840 61.300 -0.010 0.000 1.135 12 I CB 1.699 39.696 38.000 -0.004 0.000 1.288 12 I HN 0.635 nan 8.210 nan 0.000 0.448 13 L N 6.279 127.494 121.223 -0.013 0.000 2.287 13 L HA 0.556 4.815 4.340 -0.135 0.000 0.287 13 L C -0.473 176.391 176.870 -0.010 0.000 1.022 13 L CA 0.209 55.038 54.840 -0.018 0.000 0.814 13 L CB 1.190 43.235 42.059 -0.023 0.000 1.217 13 L HN 0.571 nan 8.230 nan 0.000 0.420 14 S N 3.298 118.991 115.700 -0.012 0.000 2.600 14 S HA 0.784 5.172 4.470 -0.135 0.000 0.300 14 S C -0.752 173.854 174.600 0.009 0.000 1.087 14 S CA -0.618 57.587 58.200 0.008 0.000 0.965 14 S CB 2.172 65.387 63.200 0.025 0.000 1.089 14 S HN 0.540 nan 8.310 nan 0.000 0.496 15 V N -0.089 119.850 119.914 0.042 0.000 3.126 15 V HA 0.678 4.717 4.120 -0.135 0.000 0.314 15 V C -0.701 175.460 176.094 0.111 0.000 1.138 15 V CA -1.481 60.867 62.300 0.080 0.000 1.034 15 V CB 1.325 33.185 31.823 0.062 0.000 1.075 15 V HN 0.771 nan 8.190 nan 0.000 0.442 16 R N 2.073 122.662 120.500 0.149 0.000 2.316 16 R HA 0.347 4.606 4.340 -0.135 0.000 0.314 16 R C 0.330 176.667 176.300 0.062 0.000 1.069 16 R CA -0.415 55.745 56.100 0.101 0.000 0.959 16 R CB 0.732 31.082 30.300 0.084 0.000 0.987 16 R HN 0.882 nan 8.270 nan 0.000 0.446 27 L N 1.633 122.880 121.223 0.040 0.000 2.362 27 L HA 0.689 4.948 4.340 -0.135 0.000 0.271 27 L C -0.531 176.362 176.870 0.039 0.000 1.002 27 L CA -1.078 53.793 54.840 0.053 0.000 0.818 27 L CB 2.242 44.341 42.059 0.067 0.000 1.298 27 L HN 0.579 nan 8.230 nan 0.000 0.420 28 E N 2.692 122.916 120.200 0.040 0.000 2.199 28 E HA 0.573 4.841 4.350 -0.135 0.000 0.269 28 E C -1.146 175.470 176.600 0.026 0.000 0.899 28 E CA -0.740 55.678 56.400 0.029 0.000 0.772 28 E CB 1.938 31.654 29.700 0.026 0.000 1.155 28 E HN 0.427 nan 8.360 nan 0.000 0.408 29 I N 4.591 125.173 120.570 0.019 0.000 2.471 29 I HA 0.101 4.190 4.170 -0.135 0.000 0.286 29 I C 0.759 176.884 176.117 0.012 0.000 1.079 29 I CA -0.157 61.151 61.300 0.013 0.000 1.398 29 I CB 0.511 38.516 38.000 0.008 0.000 1.403 29 I HN 0.721 nan 8.210 nan 0.000 0.530 30 I N 1.250 121.827 120.570 0.011 0.000 3.616 30 I HA 0.307 4.395 4.170 -0.135 0.000 0.296 30 I C 0.654 176.776 176.117 0.008 0.000 1.226 30 I CA 0.444 61.752 61.300 0.013 0.000 1.394 30 I CB 0.357 38.369 38.000 0.020 0.000 1.171 30 I HN 0.340 nan 8.210 nan 0.000 0.442 31 S N 0.246 115.948 115.700 0.002 0.000 2.570 31 S HA 0.664 5.053 4.470 -0.135 0.000 0.286 31 S C -1.025 173.568 174.600 -0.012 0.000 1.099 31 S CA -0.543 57.655 58.200 -0.005 0.000 0.913 31 S CB 2.072 65.269 63.200 -0.005 0.000 1.085 31 S HN 0.425 nan 8.310 nan 0.000 0.480 32 E N 1.624 121.814 120.200 -0.018 0.000 2.354 32 E HA 0.532 4.801 4.350 -0.135 0.000 0.283 32 E C -1.650 174.933 176.600 -0.029 0.000 0.938 32 E CA -0.566 55.821 56.400 -0.022 0.000 0.777 32 E CB 1.227 30.917 29.700 -0.017 0.000 1.222 32 E HN 0.678 nan 8.360 nan 0.000 0.423 33 I N 0.197 120.746 120.570 -0.034 0.000 2.892 33 I HA 0.629 4.717 4.170 -0.135 0.000 0.306 33 I C -0.126 175.961 176.117 -0.051 0.000 1.078 33 I CA -0.935 60.341 61.300 -0.041 0.000 1.032 33 I CB 1.851 39.827 38.000 -0.040 0.000 1.229 33 I HN 0.258 nan 8.210 nan 0.000 0.435 34 K N 1.805 122.162 120.400 -0.071 0.000 3.861 34 K HA 0.350 4.589 4.320 -0.135 0.000 0.225 34 K C -0.107 176.393 176.600 -0.167 0.000 1.097 34 K CA -0.456 55.768 56.287 -0.106 0.000 1.792 34 K CB -0.404 32.027 32.500 -0.114 0.000 2.642 34 K HN 0.632 nan 8.250 nan 0.000 0.702 35 N N 0.895 119.391 118.700 -0.341 0.000 2.454 35 N HA 0.187 4.845 4.740 -0.135 0.000 0.254 35 N C 0.591 175.807 175.510 -0.489 0.000 1.228 35 N CA 1.002 53.706 53.050 -0.577 0.000 0.900 35 N CB 0.782 38.471 38.487 -1.329 0.000 1.089 35 N HN 0.628 nan 8.380 nan 0.000 0.449 36 G N 0.673 109.454 108.800 -0.032 0.000 2.366 36 G HA2 0.114 3.992 3.960 -0.135 0.000 0.190 36 G HA3 0.114 3.992 3.960 -0.135 0.000 0.190 36 G C -1.789 173.352 174.900 0.400 0.000 1.299 36 G CA -0.763 44.521 45.100 0.307 0.000 1.056 36 G HN 0.390 nan 8.290 nan 0.000 0.468 37 L N 0.591 121.954 121.223 0.234 0.000 2.408 37 L HA 0.702 4.961 4.340 -0.135 0.000 0.268 37 L C -0.558 176.304 176.870 -0.012 0.000 0.986 37 L CA -0.778 54.136 54.840 0.123 0.000 0.820 37 L CB 2.397 44.540 42.059 0.140 0.000 1.303 37 L HN 0.625 nan 8.230 nan 0.000 0.411 38 I N 1.911 122.436 120.570 -0.074 0.000 2.336 38 I HA 0.370 4.458 4.170 -0.135 0.000 0.292 38 I C -0.856 175.078 176.117 -0.305 0.000 0.991 38 I CA -0.124 61.027 61.300 -0.250 0.000 1.227 38 I CB 0.810 38.612 38.000 -0.330 0.000 1.366 38 I HN 0.638 nan 8.210 nan 0.000 0.466 39 C N 7.591 126.688 119.300 -0.338 0.000 2.293 39 C HA 0.442 4.820 4.460 -0.135 0.000 0.323 39 C C -0.378 174.465 174.990 -0.245 0.000 1.240 39 C CA -0.677 58.229 59.018 -0.187 0.000 1.497 39 C CB -0.300 27.400 27.740 -0.067 0.000 2.171 39 C HN 0.532 nan 8.230 nan 0.000 0.465 40 F N 3.558 123.544 119.950 0.060 0.000 2.390 40 F HA 0.447 4.980 4.527 0.010 0.000 0.361 40 F C 0.370 176.228 175.800 0.098 0.000 1.124 40 F CA -0.302 57.737 58.000 0.066 0.000 1.149 40 F CB 0.421 39.439 39.000 0.031 0.000 1.160 40 F HN 0.377 nan 8.300 nan 0.000 0.501 41 L N 3.620 125.016 121.223 0.289 0.000 2.294 41 L HA 0.632 4.891 4.340 -0.135 0.000 0.283 41 L C 0.170 177.237 176.870 0.329 0.000 1.015 41 L CA -0.468 54.549 54.840 0.294 0.000 0.831 41 L CB 1.002 43.268 42.059 0.344 0.000 1.217 41 L HN 0.727 nan 8.230 nan 0.000 0.420 42 G N 5.873 114.853 108.800 0.301 0.000 2.322 42 G HA2 0.530 4.409 3.960 -0.135 0.000 0.309 42 G HA3 0.530 4.409 3.960 -0.135 0.000 0.309 42 G C -0.601 174.713 174.900 0.691 0.000 1.121 42 G CA -0.452 44.909 45.100 0.436 0.000 0.886 42 G HN 0.564 nan 8.290 nan 0.000 0.447 43 I N 3.033 124.004 120.570 0.668 0.000 2.307 43 I HA 0.171 4.260 4.170 -0.135 0.000 0.289 43 I C 0.513 176.693 176.117 0.104 0.000 1.021 43 I CA -0.825 60.751 61.300 0.461 0.000 1.224 43 I CB 0.996 39.254 38.000 0.430 0.000 1.376 43 I HN 0.475 nan 8.210 nan 0.000 0.470 44 H N 6.873 125.836 119.070 -0.178 0.000 2.690 44 H HA 0.064 4.537 4.556 -0.139 0.000 0.365 44 H C 0.818 175.964 175.328 -0.304 0.000 1.142 44 H CA 0.221 55.901 56.048 -0.615 0.000 1.417 44 H CB 1.393 31.021 29.762 -0.223 0.000 1.446 44 H HN 0.675 nan 8.280 nan 0.000 0.599 45 K N 2.511 122.580 120.400 -0.551 0.000 2.152 45 K HA -0.133 4.105 4.320 -0.135 0.000 0.206 45 K C 0.606 177.187 176.600 -0.031 0.000 1.048 45 K CA 1.760 57.899 56.287 -0.248 0.000 0.933 45 K CB 0.201 32.535 32.500 -0.277 0.000 0.721 45 K HN 0.347 nan 8.250 nan 0.000 0.447 46 N N 1.056 119.919 118.700 0.273 0.000 2.230 46 N HA 0.040 4.698 4.740 -0.135 0.000 0.202 46 N C -0.817 174.773 175.510 0.133 0.000 1.119 46 N CA 0.023 53.192 53.050 0.198 0.000 0.851 46 N CB 0.163 38.772 38.487 0.204 0.000 0.990 46 N HN 0.203 nan 8.380 nan 0.000 0.497 47 D N 1.164 121.606 120.400 0.070 0.000 2.488 47 D HA 0.005 4.564 4.640 -0.135 0.000 0.238 47 D C 0.912 177.174 176.300 -0.063 0.000 1.138 47 D CA 0.690 54.682 54.000 -0.014 0.000 0.873 47 D CB 0.954 41.658 40.800 -0.160 0.000 1.183 47 D HN 0.230 nan 8.370 nan 0.000 0.458 48 T N -1.152 113.492 114.554 0.151 0.000 2.938 48 T HA 0.163 4.432 4.350 -0.135 0.000 0.285 48 T C 1.151 176.174 174.700 0.538 0.000 1.028 48 T CA -0.987 61.280 62.100 0.278 0.000 1.005 48 T CB 1.093 70.082 68.868 0.203 0.000 1.157 48 T HN 0.569 nan 8.240 nan 0.000 0.550 49 W N 0.501 121.994 121.300 0.322 0.000 2.392 49 W HA -0.096 4.484 4.660 -0.133 0.000 0.279 49 W C 1.285 177.887 176.519 0.138 0.000 1.225 49 W CA 0.996 58.479 57.345 0.229 0.000 1.233 49 W CB 0.111 29.644 29.460 0.121 0.000 1.122 49 W HN 0.730 nan 8.180 nan 0.000 0.561 50 E N 0.402 120.666 120.200 0.106 0.000 2.152 50 E HA -0.166 4.102 4.350 -0.135 0.000 0.192 50 E C 1.581 178.163 176.600 -0.030 0.000 0.983 50 E CA 1.149 57.539 56.400 -0.017 0.000 0.818 50 E CB -0.508 29.225 29.700 0.054 0.000 0.758 50 E HN 0.405 nan 8.360 nan 0.000 0.467 51 D N 0.760 121.193 120.400 0.056 0.000 2.117 51 D HA -0.107 4.452 4.640 -0.135 0.000 0.198 51 D C 1.864 178.180 176.300 0.026 0.000 0.982 51 D CA 1.291 55.330 54.000 0.064 0.000 0.828 51 D CB -0.001 40.873 40.800 0.124 0.000 0.967 51 D HN 0.106 nan 8.370 nan 0.000 0.464 52 A N 1.198 123.994 122.820 -0.040 0.000 1.858 52 A HA -0.170 4.069 4.320 -0.135 0.000 0.216 52 A C 2.204 179.465 177.584 -0.540 0.000 1.190 52 A CA 0.999 52.836 52.037 -0.334 0.000 0.617 52 A CB -0.824 17.729 19.000 -0.745 0.000 0.827 52 A HN 0.130 nan 8.150 nan 0.000 0.443 53 L N -1.744 119.049 121.223 -0.717 0.000 2.051 53 L HA -0.212 4.047 4.340 -0.135 0.000 0.214 53 L C 2.353 179.046 176.870 -0.295 0.000 1.076 53 L CA 2.128 56.628 54.840 -0.567 0.000 0.758 53 L CB -1.141 40.627 42.059 -0.485 0.000 0.890 53 L HN 0.606 nan 8.230 nan 0.000 0.433 54 Y N -0.676 119.465 120.300 -0.267 0.000 2.163 54 Y HA -0.238 4.228 4.550 -0.140 0.000 0.288 54 Y C 2.459 178.260 175.900 -0.165 0.000 1.136 54 Y CA 1.467 59.462 58.100 -0.174 0.000 1.147 54 Y CB 0.027 38.415 38.460 -0.119 0.000 0.987 54 Y HN 0.049 nan 8.280 nan 0.000 0.509 55 I N 0.312 120.857 120.570 -0.042 0.000 2.163 55 I HA -0.333 3.755 4.170 -0.135 0.000 0.243 55 I C 2.419 178.428 176.117 -0.181 0.000 1.085 55 I CA 1.688 62.946 61.300 -0.069 0.000 1.347 55 I CB -1.312 36.699 38.000 0.018 0.000 1.044 55 I HN 0.334 nan 8.210 nan 0.000 0.408 56 I N 0.429 120.765 120.570 -0.391 0.000 2.127 56 I HA -0.338 3.751 4.170 -0.135 0.000 0.241 56 I C 2.877 178.762 176.117 -0.387 0.000 1.075 56 I CA 1.522 62.390 61.300 -0.719 0.000 1.334 56 I CB -0.466 36.928 38.000 -1.011 0.000 1.040 56 I HN 0.201 nan 8.210 nan 0.000 0.405 57 R N 1.077 121.371 120.500 -0.344 0.000 2.091 57 R HA -0.189 4.070 4.340 -0.135 0.000 0.238 57 R C 2.319 178.477 176.300 -0.236 0.000 1.136 57 R CA 1.423 57.363 56.100 -0.267 0.000 0.959 57 R CB -0.003 30.128 30.300 -0.282 0.000 0.856 57 R HN 0.140 nan 8.270 nan 0.000 0.437 58 K N 0.299 120.512 120.400 -0.312 0.000 2.025 58 K HA -0.103 4.135 4.320 -0.135 0.000 0.207 58 K C 2.197 178.748 176.600 -0.081 0.000 1.049 58 K CA 1.393 57.532 56.287 -0.246 0.000 0.933 58 K CB -0.685 31.610 32.500 -0.342 0.000 0.714 58 K HN 0.306 nan 8.250 nan 0.000 0.438 59 C N 1.019 120.318 119.300 -0.002 0.000 2.413 59 C HA -0.071 4.308 4.460 -0.135 0.000 0.277 59 C C 2.770 177.839 174.990 0.132 0.000 1.265 59 C CA 0.606 59.700 59.018 0.126 0.000 1.752 59 C CB -0.948 26.982 27.740 0.316 0.000 1.998 59 C HN 0.359 nan 8.230 nan 0.000 0.489 60 L N 0.436 121.714 121.223 0.093 0.000 2.270 60 L HA 0.004 4.263 4.340 -0.135 0.000 0.210 60 L C 2.036 178.881 176.870 -0.041 0.000 1.104 60 L CA 1.099 55.951 54.840 0.019 0.000 0.804 60 L CB -0.442 41.611 42.059 -0.010 0.000 0.937 60 L HN 0.477 nan 8.230 nan 0.000 0.450 61 N N -0.737 117.942 118.700 -0.034 0.000 2.273 61 N HA 0.175 4.834 4.740 -0.135 0.000 0.192 61 N C 0.524 176.037 175.510 0.005 0.000 1.132 61 N CA -0.085 52.943 53.050 -0.037 0.000 0.887 61 N CB 0.941 39.386 38.487 -0.069 0.000 1.048 61 N HN 0.164 nan 8.380 nan 0.000 0.490 62 L N 2.443 123.675 121.223 0.015 0.000 2.601 62 L HA 0.003 4.262 4.340 -0.135 0.000 0.277 62 L C 0.444 177.387 176.870 0.123 0.000 1.219 62 L CA 0.402 55.268 54.840 0.044 0.000 0.915 62 L CB 0.306 42.381 42.059 0.027 0.000 1.160 62 L HN -0.137 nan 8.230 nan 0.000 0.494 63 R N 5.566 126.151 120.500 0.140 0.000 2.408 63 R HA 0.215 4.474 4.340 -0.135 0.000 0.308 63 R C 0.356 176.847 176.300 0.318 0.000 1.210 63 R CA -0.118 56.111 56.100 0.216 0.000 1.115 63 R CB 0.315 30.720 30.300 0.175 0.000 1.127 63 R HN 0.640 nan 8.270 nan 0.000 0.523 64 L N 0.687 122.066 121.223 0.260 0.000 2.731 64 L HA 0.292 4.551 4.340 -0.135 0.000 0.240 64 L C 0.241 176.923 176.870 -0.313 0.000 1.120 64 L CA -0.161 54.723 54.840 0.074 0.000 0.913 64 L CB 0.328 42.245 42.059 -0.238 0.000 1.213 64 L HN 0.444 nan 8.230 nan 0.000 0.515 65 W N 1.060 122.350 121.300 -0.017 0.000 2.551 65 W HA 0.319 4.905 4.660 -0.123 0.000 0.330 65 W C -0.158 176.268 176.519 -0.154 0.000 1.063 65 W CA -0.846 56.440 57.345 -0.098 0.000 1.222 65 W CB 1.205 30.657 29.460 -0.013 0.000 1.349 65 W HN -0.066 nan 8.180 nan 0.000 0.536 66 N N 1.995 120.687 118.700 -0.015 0.000 2.444 66 N HA -0.003 4.656 4.740 -0.135 0.000 0.255 66 N C -0.403 175.126 175.510 0.033 0.000 1.255 66 N CA 0.202 53.218 53.050 -0.056 0.000 0.933 66 N CB 0.437 38.850 38.487 -0.123 0.000 1.143 66 N HN 0.307 nan 8.380 nan 0.000 0.453 67 N N 0.231 118.935 118.700 0.008 0.000 2.648 67 N HA 0.090 4.749 4.740 -0.135 0.000 0.261 67 N C -1.698 173.811 175.510 -0.001 0.000 1.138 67 N CA -0.568 52.486 53.050 0.006 0.000 0.804 67 N CB 0.473 38.963 38.487 0.005 0.000 1.237 67 N HN 0.438 nan 8.380 nan 0.000 0.532 68 D N 2.309 122.707 120.400 -0.003 0.000 2.836 68 D HA -0.091 4.468 4.640 -0.135 0.000 0.220 68 D C 0.965 177.264 176.300 -0.003 0.000 1.094 68 D CA 2.039 56.036 54.000 -0.006 0.000 0.820 68 D CB 0.398 41.196 40.800 -0.004 0.000 1.171 68 D HN 0.819 nan 8.370 nan 0.000 0.507 69 N N 1.458 120.157 118.700 -0.002 0.000 2.303 69 N HA -0.210 4.448 4.740 -0.135 0.000 0.197 69 N C -1.291 174.224 175.510 0.008 0.000 1.564 69 N CA 1.537 54.589 53.050 0.004 0.000 3.304 69 N CB -0.826 37.664 38.487 0.005 0.000 0.908 69 N HN 0.467 nan 8.380 nan 0.000 0.544 70 K N 0.913 121.317 120.400 0.007 0.000 2.221 70 K HA 0.532 4.771 4.320 -0.135 0.000 0.258 70 K C -0.560 176.039 176.600 -0.002 0.000 0.944 70 K CA -0.205 56.094 56.287 0.019 0.000 0.823 70 K CB 1.879 34.397 32.500 0.030 0.000 1.113 70 K HN 0.376 nan 8.250 nan 0.000 0.431 71 T N -1.798 112.763 114.554 0.011 0.000 2.928 71 T HA 0.274 4.543 4.350 -0.135 0.000 0.284 71 T C -0.233 174.499 174.700 0.053 0.000 1.008 71 T CA -0.735 61.314 62.100 -0.086 0.000 1.057 71 T CB 0.119 68.949 68.868 -0.063 0.000 1.018 71 T HN 0.774 nan 8.240 nan 0.000 0.493 72 W N 0.733 122.048 121.300 0.026 0.000 6.562 72 W HA -0.148 4.423 4.660 -0.148 0.000 0.418 72 W C 0.412 176.952 176.519 0.036 0.000 1.645 72 W CA 0.812 58.169 57.345 0.020 0.000 1.086 72 W CB -1.777 27.683 29.460 -0.001 0.000 2.865 72 W HN 0.983 nan 8.180 nan 0.000 1.517 73 D N -0.263 120.243 120.400 0.176 0.000 2.531 73 D HA 0.033 4.591 4.640 -0.135 0.000 0.263 73 D C 0.811 177.178 176.300 0.113 0.000 1.057 73 D CA 0.851 54.926 54.000 0.125 0.000 0.909 73 D CB 0.434 41.279 40.800 0.075 0.000 1.236 73 D HN -0.203 nan 8.370 nan 0.000 0.494 74 K N 1.290 121.778 120.400 0.147 0.000 2.207 74 K HA 0.367 4.606 4.320 -0.135 0.000 0.255 74 K C -0.205 176.545 176.600 0.250 0.000 0.941 74 K CA -0.687 55.671 56.287 0.118 0.000 0.825 74 K CB 1.639 34.153 32.500 0.022 0.000 1.119 74 K HN 0.223 nan 8.250 nan 0.000 0.430 75 N N -1.204 117.578 118.700 0.136 0.000 2.538 75 N HA 0.129 4.788 4.740 -0.135 0.000 0.292 75 N C 0.956 176.482 175.510 0.028 0.000 1.262 75 N CA -0.717 52.456 53.050 0.206 0.000 0.976 75 N CB -0.037 38.499 38.487 0.083 0.000 1.161 75 N HN 0.092 nan 8.380 nan 0.000 0.598 76 V N -0.613 119.354 119.914 0.088 0.000 2.407 76 V HA -0.191 3.848 4.120 -0.135 0.000 0.248 76 V C 1.958 177.861 176.094 -0.317 0.000 1.055 76 V CA 1.637 63.861 62.300 -0.127 0.000 1.049 76 V CB -1.055 30.816 31.823 0.081 0.000 0.662 76 V HN 0.605 nan 8.190 nan 0.000 0.455 77 K N 0.216 120.353 120.400 -0.439 0.000 2.031 77 K HA -0.127 4.112 4.320 -0.135 0.000 0.205 77 K C 1.980 178.430 176.600 -0.251 0.000 1.049 77 K CA 1.498 57.458 56.287 -0.546 0.000 0.939 77 K CB -0.424 31.718 32.500 -0.597 0.000 0.717 77 K HN 0.386 nan 8.250 nan 0.000 0.438 78 D N 1.305 121.565 120.400 -0.233 0.000 2.133 78 D HA -0.185 4.373 4.640 -0.135 0.000 0.192 78 D C 1.602 177.731 176.300 -0.284 0.000 1.001 78 D CA 1.319 55.198 54.000 -0.201 0.000 0.844 78 D CB -0.112 40.591 40.800 -0.162 0.000 0.944 78 D HN 0.168 nan 8.370 nan 0.000 0.447 79 L N -0.082 120.842 121.223 -0.498 0.000 2.628 79 L HA 0.145 4.404 4.340 -0.135 0.000 0.229 79 L C 0.625 177.100 176.870 -0.658 0.000 1.137 79 L CA -0.075 54.298 54.840 -0.777 0.000 0.909 79 L CB -0.259 40.885 42.059 -1.525 0.000 1.137 79 L HN 0.092 nan 8.230 nan 0.000 0.470 80 N N -0.393 118.139 118.700 -0.280 0.000 2.747 80 N HA -0.221 4.438 4.740 -0.135 0.000 0.249 80 N C -0.439 175.159 175.510 0.147 0.000 1.107 80 N CA 0.148 53.198 53.050 -0.001 0.000 0.707 80 N CB -0.365 38.111 38.487 -0.017 0.000 1.054 80 N HN 0.186 nan 8.380 nan 0.000 0.555 81 Y N 0.975 121.249 120.300 -0.044 0.000 2.344 81 Y HA 0.420 4.888 4.550 -0.136 0.000 0.330 81 Y C 1.127 177.081 175.900 0.089 0.000 1.330 81 Y CA -0.416 57.637 58.100 -0.078 0.000 1.479 81 Y CB 0.487 38.759 38.460 -0.313 0.000 1.428 81 Y HN 0.030 nan 8.280 nan 0.000 0.544 82 E N 0.219 120.548 120.200 0.214 0.000 2.235 82 E HA 0.626 4.894 4.350 -0.135 0.000 0.265 82 E C -1.615 175.058 176.600 0.121 0.000 0.940 82 E CA -0.843 55.640 56.400 0.138 0.000 0.819 82 E CB 1.839 31.558 29.700 0.031 0.000 1.206 82 E HN 0.220 nan 8.360 nan 0.000 0.409 83 L N 1.726 122.980 121.223 0.052 0.000 2.386 83 L HA 0.403 4.662 4.340 -0.135 0.000 0.271 83 L C -1.298 175.498 176.870 -0.124 0.000 0.993 83 L CA -0.638 54.174 54.840 -0.045 0.000 0.819 83 L CB 1.415 43.396 42.059 -0.131 0.000 1.294 83 L HN 0.343 nan 8.230 nan 0.000 0.414 84 L N 4.794 125.934 121.223 -0.139 0.000 2.298 84 L HA 0.619 4.878 4.340 -0.135 0.000 0.284 84 L C -0.956 175.792 176.870 -0.203 0.000 1.013 84 L CA -0.153 54.597 54.840 -0.151 0.000 0.824 84 L CB 0.836 42.817 42.059 -0.129 0.000 1.221 84 L HN 0.320 nan 8.230 nan 0.000 0.418 85 I N 6.808 127.279 120.570 -0.166 0.000 2.330 85 I HA 0.394 4.483 4.170 -0.135 0.000 0.289 85 I C -0.417 175.762 176.117 0.103 0.000 1.001 85 I CA -0.575 60.662 61.300 -0.104 0.000 1.193 85 I CB 1.333 39.217 38.000 -0.194 0.000 1.345 85 I HN 0.241 nan 8.210 nan 0.000 0.461 86 V N 4.554 124.501 119.914 0.055 0.000 2.487 86 V HA 0.311 4.349 4.120 -0.135 0.000 0.298 86 V C 0.504 176.714 176.094 0.194 0.000 1.028 86 V CA -0.724 61.632 62.300 0.093 0.000 0.860 86 V CB 1.851 33.645 31.823 -0.049 0.000 0.991 86 V HN 0.827 nan 8.190 nan 0.000 0.427 87 S N 3.798 119.571 115.700 0.122 0.000 2.531 87 S HA 0.259 4.648 4.470 -0.135 0.000 0.279 87 S C -0.206 174.433 174.600 0.065 0.000 1.305 87 S CA -0.242 58.015 58.200 0.094 0.000 1.058 87 S CB 0.211 63.274 63.200 -0.229 0.000 0.899 87 S HN 0.700 nan 8.310 nan 0.000 0.493 88 Q N 4.499 124.395 119.800 0.161 0.000 2.891 88 Q HA 0.150 4.409 4.340 -0.135 0.000 0.242 88 Q C 0.252 176.309 176.000 0.095 0.000 0.959 88 Q CA -0.290 55.561 55.803 0.079 0.000 0.707 88 Q CB 0.713 29.519 28.738 0.113 0.000 1.283 88 Q HN 0.918 nan 8.270 nan 0.000 0.480 89 F N 0.227 120.202 119.950 0.042 0.000 2.333 89 F HA -0.135 4.323 4.527 -0.116 0.000 0.300 89 F C 1.775 177.679 175.800 0.173 0.000 1.083 89 F CA 1.417 59.495 58.000 0.130 0.000 1.395 89 F CB -0.561 38.438 39.000 -0.002 0.000 1.056 89 F HN 0.276 nan 8.300 nan 0.000 0.529 90 T N -0.985 113.102 114.554 -0.777 0.000 2.977 90 T HA -0.101 4.167 4.350 -0.135 0.000 0.271 90 T C 1.725 176.414 174.700 -0.017 0.000 1.105 90 T CA 1.238 63.068 62.100 -0.451 0.000 1.116 90 T CB -0.955 67.579 68.868 -0.557 0.000 0.878 90 T HN 0.536 nan 8.240 nan 0.000 0.509 91 L N -0.969 120.224 121.223 -0.050 0.000 2.456 91 L HA 0.172 4.431 4.340 -0.135 0.000 0.224 91 L C 1.214 177.912 176.870 -0.286 0.000 1.148 91 L CA 0.826 55.580 54.840 -0.143 0.000 0.825 91 L CB -0.385 41.567 42.059 -0.178 0.000 0.937 91 L HN 0.263 nan 8.230 nan 0.000 0.450 92 F N -0.386 119.682 119.950 0.196 0.000 2.639 92 F HA 0.267 4.726 4.527 -0.113 0.000 0.302 92 F C 1.688 177.583 175.800 0.159 0.000 1.097 92 F CA -0.725 57.394 58.000 0.197 0.000 1.294 92 F CB -0.242 38.885 39.000 0.211 0.000 1.027 92 F HN -0.118 nan 8.300 nan 0.000 0.550 93 G N 1.404 110.366 108.800 0.269 0.000 2.192 93 G HA2 -0.165 3.714 3.960 -0.135 0.000 0.258 93 G HA3 -0.165 3.714 3.960 -0.135 0.000 0.258 93 G C 0.015 174.831 174.900 -0.141 0.000 1.185 93 G CA -0.202 44.846 45.100 -0.085 0.000 0.976 93 G HN 0.261 nan 8.290 nan 0.000 0.446 94 N N 1.403 119.955 118.700 -0.247 0.000 2.399 94 N HA 0.149 4.807 4.740 -0.135 0.000 0.259 94 N C 1.221 176.630 175.510 -0.170 0.000 1.160 94 N CA 0.140 53.104 53.050 -0.143 0.000 0.946 94 N CB 0.701 39.118 38.487 -0.117 0.000 1.156 94 N HN 0.365 nan 8.380 nan 0.000 0.489 95 T N 0.048 114.537 114.554 -0.107 0.000 3.215 95 T HA 0.259 4.528 4.350 -0.135 0.000 0.271 95 T C 0.937 175.600 174.700 -0.061 0.000 1.012 95 T CA -0.186 61.858 62.100 -0.094 0.000 0.899 95 T CB -0.052 68.766 68.868 -0.082 0.000 1.089 95 T HN 0.362 nan 8.240 nan 0.000 0.552 96 K N 0.518 120.889 120.400 -0.049 0.000 2.242 96 K HA 0.187 4.426 4.320 -0.135 0.000 0.200 96 K C 2.013 178.596 176.600 -0.027 0.000 1.050 96 K CA 0.275 56.544 56.287 -0.031 0.000 0.981 96 K CB 0.096 32.587 32.500 -0.015 0.000 0.795 96 K HN 0.087 nan 8.250 nan 0.000 0.477 97 K N 0.745 121.125 120.400 -0.032 0.000 1.965 97 K HA -0.033 4.206 4.320 -0.135 0.000 0.214 97 K C 1.101 177.685 176.600 -0.026 0.000 1.042 97 K CA 1.703 57.975 56.287 -0.024 0.000 0.950 97 K CB -0.632 31.854 32.500 -0.023 0.000 0.733 97 K HN 0.158 nan 8.250 nan 0.000 0.441 98 G N -1.495 107.285 108.800 -0.034 0.000 3.259 98 G HA2 0.160 4.039 3.960 -0.135 0.000 0.178 98 G HA3 0.160 4.039 3.960 -0.135 0.000 0.178 98 G C -0.040 174.838 174.900 -0.037 0.000 1.129 98 G CA -0.272 44.810 45.100 -0.029 0.000 0.816 98 G HN 0.246 nan 8.290 nan 0.000 0.634 99 N N -0.330 118.351 118.700 -0.031 0.000 2.282 99 N HA 0.076 4.735 4.740 -0.135 0.000 0.185 99 N C 0.259 175.749 175.510 -0.033 0.000 1.099 99 N CA 0.110 53.142 53.050 -0.030 0.000 0.878 99 N CB 0.924 39.400 38.487 -0.019 0.000 0.993 99 N HN 0.277 nan 8.380 nan 0.000 0.481 100 K N 2.983 123.361 120.400 -0.036 0.000 2.267 100 K HA 0.223 4.461 4.320 -0.135 0.000 0.282 100 K C -2.375 174.164 176.600 -0.102 0.000 1.078 100 K CA -1.472 54.791 56.287 -0.039 0.000 0.903 100 K CB 0.976 33.465 32.500 -0.017 0.000 1.111 100 K HN -0.071 nan 8.250 nan 0.000 0.475 101 P HA 0.106 nan 4.420 nan 0.000 0.275 101 P C -1.284 175.659 177.300 -0.594 0.000 1.228 101 P CA -0.321 62.544 63.100 -0.392 0.000 0.786 101 P CB 0.957 32.390 31.700 -0.444 0.000 0.927 102 D N -0.381 119.578 120.400 -0.736 0.000 2.423 102 D HA 0.495 5.054 4.640 -0.135 0.000 0.235 102 D C -1.021 174.698 176.300 -0.968 0.000 1.011 102 D CA -0.762 52.784 54.000 -0.757 0.000 0.963 102 D CB 0.851 41.323 40.800 -0.546 0.000 1.349 102 D HN 0.201 nan 8.370 nan 0.000 0.508 103 F N -0.908 118.913 119.950 -0.215 0.000 2.749 103 F HA 0.306 4.747 4.527 -0.144 0.000 0.380 103 F C 0.763 176.580 175.800 0.028 0.000 1.365 103 F CA -0.573 57.450 58.000 0.038 0.000 1.186 103 F CB 0.044 39.236 39.000 0.319 0.000 1.080 103 F HN 0.443 nan 8.300 nan 0.000 0.513 104 H N -0.707 118.455 119.070 0.153 0.000 2.524 104 H HA -0.034 4.443 4.556 -0.133 0.000 0.282 104 H C 1.952 177.270 175.328 -0.017 0.000 1.016 104 H CA 0.578 56.663 56.048 0.063 0.000 1.270 104 H CB 0.494 30.272 29.762 0.027 0.000 1.394 104 H HN 0.268 nan 8.280 nan 0.000 0.568 105 L N 0.486 121.754 121.223 0.076 0.000 2.418 105 L HA 0.214 4.472 4.340 -0.135 0.000 0.218 105 L C 1.025 177.567 176.870 -0.546 0.000 1.125 105 L CA 0.162 54.893 54.840 -0.182 0.000 0.835 105 L CB -0.207 41.852 42.059 0.000 0.000 0.953 105 L HN 0.118 nan 8.230 nan 0.000 0.454 106 A N 0.022 122.715 122.820 -0.212 0.000 2.371 106 A HA 0.186 4.424 4.320 -0.135 0.000 0.257 106 A C 0.342 177.826 177.584 -0.167 0.000 1.089 106 A CA -0.335 51.570 52.037 -0.220 0.000 0.794 106 A CB -0.006 19.159 19.000 0.274 0.000 1.029 106 A HN 0.209 nan 8.150 nan 0.000 0.488 107 K N 1.509 121.817 120.400 -0.154 0.000 2.451 107 K HA 0.003 4.242 4.320 -0.135 0.000 0.280 107 K C 0.606 177.212 176.600 0.010 0.000 1.020 107 K CA -0.078 56.165 56.287 -0.073 0.000 1.008 107 K CB 0.422 32.897 32.500 -0.043 0.000 0.917 107 K HN 0.787 nan 8.250 nan 0.000 0.478 108 E N 5.607 125.806 120.200 -0.002 0.000 2.502 108 E HA -0.063 4.205 4.350 -0.135 0.000 0.261 108 E C -1.859 174.774 176.600 0.055 0.000 0.974 108 E CA -1.141 55.268 56.400 0.014 0.000 0.936 108 E CB 0.842 30.545 29.700 0.004 0.000 0.926 108 E HN 0.437 nan 8.360 nan 0.000 0.459 109 P HA -0.166 nan 4.420 nan 0.000 0.217 109 P C 0.751 178.146 177.300 0.159 0.000 1.148 109 P CA 1.215 64.405 63.100 0.150 0.000 0.834 109 P CB 0.249 31.994 31.700 0.076 0.000 0.783 110 N N -0.559 118.186 118.700 0.075 0.000 2.135 110 N HA -0.114 4.545 4.740 -0.135 0.000 0.186 110 N C 1.588 177.117 175.510 0.031 0.000 1.027 110 N CA 1.200 54.272 53.050 0.038 0.000 0.849 110 N CB -0.519 37.983 38.487 0.024 0.000 1.002 110 N HN 0.320 nan 8.380 nan 0.000 0.425 111 E N 0.531 120.761 120.200 0.048 0.000 2.285 111 E HA 0.035 4.304 4.350 -0.135 0.000 0.194 111 E C 1.786 178.458 176.600 0.120 0.000 0.997 111 E CA 0.482 56.920 56.400 0.063 0.000 0.845 111 E CB 0.058 29.777 29.700 0.032 0.000 0.782 111 E HN 0.305 nan 8.360 nan 0.000 0.491 112 A N 1.549 124.456 122.820 0.146 0.000 1.873 112 A HA -0.159 4.079 4.320 -0.135 0.000 0.215 112 A C 2.183 179.886 177.584 0.198 0.000 1.186 112 A CA 0.955 53.158 52.037 0.276 0.000 0.616 112 A CB -0.511 18.720 19.000 0.386 0.000 0.823 112 A HN 0.238 nan 8.150 nan 0.000 0.442 113 L N 0.126 121.238 121.223 -0.185 0.000 2.012 113 L HA -0.138 4.121 4.340 -0.135 0.000 0.210 113 L C 2.217 178.964 176.870 -0.205 0.000 1.073 113 L CA 1.902 56.263 54.840 -0.797 0.000 0.748 113 L CB -0.516 41.014 42.059 -0.880 0.000 0.891 113 L HN 0.434 nan 8.230 nan 0.000 0.431 114 I N -1.360 119.188 120.570 -0.036 0.000 2.163 114 I HA -0.333 3.756 4.170 -0.135 0.000 0.243 114 I C 2.363 178.574 176.117 0.157 0.000 1.085 114 I CA 1.839 63.170 61.300 0.051 0.000 1.347 114 I CB -0.469 37.567 38.000 0.059 0.000 1.044 114 I HN 0.267 nan 8.210 nan 0.000 0.408 115 F N 0.504 120.510 119.950 0.093 0.000 2.095 115 F HA -0.351 4.092 4.527 -0.140 0.000 0.298 115 F C 2.630 178.579 175.800 0.248 0.000 1.104 115 F CA 1.827 59.939 58.000 0.187 0.000 1.232 115 F CB -0.414 38.714 39.000 0.213 0.000 0.987 115 F HN 0.036 nan 8.300 nan 0.000 0.475 116 Y N 1.378 121.814 120.300 0.226 0.000 2.081 116 Y HA -0.344 4.121 4.550 -0.142 0.000 0.280 116 Y C 2.342 178.294 175.900 0.087 0.000 1.163 116 Y CA 2.232 60.436 58.100 0.173 0.000 1.135 116 Y CB -0.863 37.726 38.460 0.216 0.000 0.970 116 Y HN 0.027 nan 8.280 nan 0.000 0.498 117 N N 0.586 119.372 118.700 0.143 0.000 2.149 117 N HA -0.177 4.482 4.740 -0.135 0.000 0.188 117 N C 1.667 177.163 175.510 -0.023 0.000 1.019 117 N CA 1.755 54.828 53.050 0.038 0.000 0.857 117 N CB -0.300 38.218 38.487 0.052 0.000 0.997 117 N HN 0.477 nan 8.380 nan 0.000 0.426 118 K N 0.405 120.792 120.400 -0.021 0.000 2.097 118 K HA 0.014 4.253 4.320 -0.135 0.000 0.205 118 K C 2.089 178.761 176.600 0.119 0.000 1.050 118 K CA 0.656 56.921 56.287 -0.038 0.000 0.938 118 K CB -0.078 32.313 32.500 -0.182 0.000 0.718 118 K HN 0.150 nan 8.250 nan 0.000 0.442 119 I N 1.176 121.776 120.570 0.050 0.000 2.179 119 I HA -0.299 3.790 4.170 -0.135 0.000 0.242 119 I C 2.047 178.211 176.117 0.079 0.000 1.088 119 I CA 0.947 62.245 61.300 -0.004 0.000 1.357 119 I CB -0.209 37.732 38.000 -0.099 0.000 1.051 119 I HN 0.122 nan 8.210 nan 0.000 0.409 120 I N 0.324 120.881 120.570 -0.021 0.000 2.226 120 I HA -0.296 3.792 4.170 -0.135 0.000 0.245 120 I C 2.191 178.366 176.117 0.097 0.000 1.100 120 I CA 1.633 62.950 61.300 0.028 0.000 1.374 120 I CB -1.426 36.486 38.000 -0.145 0.000 1.057 120 I HN 0.302 nan 8.210 nan 0.000 0.413 121 D N 0.601 121.034 120.400 0.056 0.000 2.104 121 D HA -0.235 4.324 4.640 -0.135 0.000 0.194 121 D C 2.103 178.458 176.300 0.092 0.000 0.994 121 D CA 1.460 55.495 54.000 0.058 0.000 0.830 121 D CB 0.035 40.850 40.800 0.024 0.000 0.959 121 D HN 0.322 nan 8.370 nan 0.000 0.452 122 E N -0.082 120.191 120.200 0.122 0.000 2.107 122 E HA -0.116 4.153 4.350 -0.135 0.000 0.191 122 E C 1.941 178.559 176.600 0.030 0.000 0.982 122 E CA 0.540 56.998 56.400 0.096 0.000 0.809 122 E CB -0.412 29.383 29.700 0.158 0.000 0.756 122 E HN 0.119 nan 8.360 nan 0.000 0.459 123 F N 1.288 121.245 119.950 0.011 0.000 2.065 123 F HA -0.207 4.238 4.527 -0.137 0.000 0.298 123 F C 2.150 177.984 175.800 0.056 0.000 1.112 123 F CA 1.784 59.796 58.000 0.021 0.000 1.212 123 F CB -0.304 38.693 39.000 -0.005 0.000 0.975 123 F HN 0.028 nan 8.300 nan 0.000 0.476 124 K N -0.249 120.289 120.400 0.231 0.000 2.097 124 K HA -0.204 4.034 4.320 -0.135 0.000 0.206 124 K C 2.143 178.799 176.600 0.095 0.000 1.049 124 K CA 1.330 57.688 56.287 0.118 0.000 0.933 124 K CB -0.216 32.320 32.500 0.060 0.000 0.717 124 K HN 0.163 nan 8.250 nan 0.000 0.442 125 K N 1.163 121.617 120.400 0.090 0.000 2.057 125 K HA -0.162 4.076 4.320 -0.135 0.000 0.206 125 K C 2.014 178.661 176.600 0.079 0.000 1.050 125 K CA 1.393 57.721 56.287 0.068 0.000 0.935 125 K CB 0.157 32.693 32.500 0.060 0.000 0.715 125 K HN 0.177 nan 8.250 nan 0.000 0.439 126 Q N -1.376 118.479 119.800 0.091 0.000 2.311 126 Q HA -0.116 4.142 4.340 -0.135 0.000 0.203 126 Q C 0.999 177.103 176.000 0.173 0.000 0.954 126 Q CA 0.826 56.680 55.803 0.084 0.000 0.885 126 Q CB 0.187 28.933 28.738 0.014 0.000 0.963 126 Q HN 0.298 nan 8.270 nan 0.000 0.471 127 Y N -0.093 120.238 120.300 0.053 0.000 2.844 127 Y HA 0.358 4.825 4.550 -0.138 0.000 0.130 127 Y C -0.360 175.560 175.900 0.034 0.000 0.874 127 Y CA -0.392 57.739 58.100 0.051 0.000 1.804 127 Y CB 0.457 38.970 38.460 0.088 0.000 1.191 127 Y HN -0.146 nan 8.280 nan 0.000 0.336 128 N N 0.994 119.584 118.700 -0.185 0.000 2.324 128 N HA 0.107 4.766 4.740 -0.135 0.000 0.285 128 N C -0.379 174.992 175.510 -0.231 0.000 1.076 128 N CA 0.235 53.109 53.050 -0.293 0.000 0.864 128 N CB 1.503 39.658 38.487 -0.554 0.000 1.632 128 N HN 0.652 nan 8.380 nan 0.000 0.478 129 D N 1.230 121.558 120.400 -0.120 0.000 2.312 129 D HA -0.146 4.412 4.640 -0.135 0.000 0.211 129 D C 0.412 176.654 176.300 -0.097 0.000 0.964 129 D CA 0.730 54.684 54.000 -0.076 0.000 0.877 129 D CB 0.319 41.097 40.800 -0.037 0.000 0.924 129 D HN 0.576 nan 8.370 nan 0.000 0.515 130 D N 0.029 120.346 120.400 -0.138 0.000 2.323 130 D HA -0.047 4.511 4.640 -0.135 0.000 0.209 130 D C 1.451 177.663 176.300 -0.147 0.000 0.973 130 D CA 0.574 54.501 54.000 -0.121 0.000 0.874 130 D CB 0.195 40.930 40.800 -0.108 0.000 0.930 130 D HN -0.080 nan 8.370 nan 0.000 0.521 131 K N -0.041 120.213 120.400 -0.244 0.000 2.374 131 K HA 0.138 4.377 4.320 -0.135 0.000 0.196 131 K C -0.059 176.466 176.600 -0.125 0.000 1.023 131 K CA -0.027 56.114 56.287 -0.244 0.000 1.103 131 K CB 1.221 33.362 32.500 -0.599 0.000 0.848 131 K HN 0.231 nan 8.250 nan 0.000 0.528 132 I N 2.701 123.205 120.570 -0.111 0.000 2.371 132 I HA 0.196 4.285 4.170 -0.135 0.000 0.282 132 I C 0.082 176.151 176.117 -0.079 0.000 1.031 132 I CA -0.768 60.475 61.300 -0.095 0.000 1.180 132 I CB 0.820 38.779 38.000 -0.069 0.000 1.336 132 I HN -0.293 nan 8.210 nan 0.000 0.467 133 K N 6.795 127.146 120.400 -0.080 0.000 2.095 133 K HA 0.729 4.968 4.320 -0.135 0.000 0.252 133 K C -0.132 176.446 176.600 -0.036 0.000 0.977 133 K CA -0.570 55.688 56.287 -0.048 0.000 0.900 133 K CB 2.644 35.118 32.500 -0.042 0.000 1.060 133 K HN 0.668 nan 8.250 nan 0.000 0.449 134 I N -3.375 117.205 120.570 0.017 0.000 3.174 134 I HA 0.698 4.787 4.170 -0.135 0.000 0.313 134 I C 0.286 176.454 176.117 0.086 0.000 1.155 134 I CA -1.102 60.255 61.300 0.095 0.000 0.977 134 I CB 2.046 40.154 38.000 0.179 0.000 1.248 134 I HN 0.498 nan 8.210 nan 0.000 0.453 135 G N 1.320 110.193 108.800 0.121 0.000 2.695 135 G HA2 0.457 4.336 3.960 -0.135 0.000 0.213 135 G HA3 0.457 4.336 3.960 -0.135 0.000 0.213 135 G C -0.771 174.176 174.900 0.079 0.000 1.406 135 G CA -0.585 44.552 45.100 0.062 0.000 1.049 135 G HN 0.483 nan 8.290 nan 0.000 0.573 136 K N 0.489 120.915 120.400 0.044 0.000 2.473 136 K HA 0.265 4.503 4.320 -0.135 0.000 0.246 136 K C -1.046 175.585 176.600 0.051 0.000 1.011 136 K CA -0.731 55.596 56.287 0.065 0.000 0.984 136 K CB 1.005 33.535 32.500 0.050 0.000 1.250 136 K HN 0.348 nan 8.250 nan 0.000 0.454 137 F N 1.485 121.380 119.950 -0.092 0.000 2.623 137 F HA 0.015 4.463 4.527 -0.131 0.000 0.386 137 F C 1.497 177.250 175.800 -0.079 0.000 1.068 137 F CA 2.295 60.194 58.000 -0.168 0.000 1.265 137 F CB 0.417 39.273 39.000 -0.240 0.000 1.026 137 F HN 0.891 nan 8.300 nan 0.000 0.568 138 G N 3.982 112.504 108.800 -0.463 0.000 2.417 138 G HA2 -0.333 3.545 3.960 -0.135 0.000 0.233 138 G HA3 -0.333 3.545 3.960 -0.135 0.000 0.233 138 G C 0.447 175.296 174.900 -0.085 0.000 1.103 138 G CA 0.190 45.153 45.100 -0.229 0.000 0.647 138 G HN 0.703 nan 8.290 nan 0.000 0.512 139 N N 0.130 118.813 118.700 -0.028 0.000 2.482 139 N HA 0.326 4.985 4.740 -0.135 0.000 0.260 139 N C -0.170 175.362 175.510 0.036 0.000 1.236 139 N CA -0.176 52.892 53.050 0.030 0.000 0.938 139 N CB 0.704 39.220 38.487 0.048 0.000 1.128 139 N HN 0.344 nan 8.380 nan 0.000 0.448 140 Y N 1.613 121.907 120.300 -0.009 0.000 2.526 140 Y HA 0.096 4.568 4.550 -0.129 0.000 0.330 140 Y C -0.338 175.564 175.900 0.003 0.000 1.156 140 Y CA 0.425 58.523 58.100 -0.003 0.000 1.419 140 Y CB 0.354 38.815 38.460 0.001 0.000 1.250 140 Y HN 0.359 nan 8.280 nan 0.000 0.540 141 M N 5.675 124.754 119.600 -0.868 0.000 2.395 141 M HA 0.236 4.635 4.480 -0.135 0.000 0.307 141 M C -1.269 174.594 176.300 -0.729 0.000 1.091 141 M CA -0.696 54.259 55.300 -0.575 0.000 0.919 141 M CB 2.098 34.542 32.600 -0.259 0.000 1.662 141 M HN 0.699 nan 8.290 nan 0.000 0.440 142 N N 2.829 121.331 118.700 -0.330 0.000 2.437 142 N HA 0.610 5.268 4.740 -0.135 0.000 0.259 142 N C -1.730 173.738 175.510 -0.071 0.000 0.983 142 N CA -0.328 52.638 53.050 -0.140 0.000 0.937 142 N CB 0.870 39.372 38.487 0.026 0.000 1.122 142 N HN 0.559 nan 8.380 nan 0.000 0.499 143 I N 2.071 122.615 120.570 -0.043 0.000 2.420 143 I HA 0.242 4.331 4.170 -0.135 0.000 0.282 143 I C -0.820 175.309 176.117 0.020 0.000 1.019 143 I CA -0.905 60.393 61.300 -0.004 0.000 1.130 143 I CB 1.498 39.511 38.000 0.021 0.000 1.262 143 I HN 0.342 nan 8.210 nan 0.000 0.454 144 D N 6.596 127.005 120.400 0.015 0.000 2.352 144 D HA 0.224 4.782 4.640 -0.135 0.000 0.245 144 D C -0.256 176.057 176.300 0.021 0.000 1.224 144 D CA 0.134 54.146 54.000 0.019 0.000 0.879 144 D CB 1.773 42.581 40.800 0.013 0.000 1.057 144 D HN 0.069 nan 8.370 nan 0.000 0.491 145 V N 2.832 122.767 119.914 0.035 0.000 2.398 145 V HA 0.223 4.262 4.120 -0.135 0.000 0.286 145 V C 0.603 176.715 176.094 0.030 0.000 1.026 145 V CA -0.610 61.714 62.300 0.040 0.000 0.868 145 V CB 1.838 33.711 31.823 0.083 0.000 0.982 145 V HN 0.406 nan 8.190 nan 0.000 0.443 146 T N 5.005 119.571 114.554 0.018 0.000 2.875 146 T HA 0.214 4.482 4.350 -0.135 0.000 0.307 146 T C 0.319 175.030 174.700 0.019 0.000 1.013 146 T CA -0.298 61.811 62.100 0.014 0.000 0.970 146 T CB -0.560 68.311 68.868 0.004 0.000 0.986 146 T HN 0.555 nan 8.240 nan 0.000 0.536 147 N N 3.438 122.152 118.700 0.023 0.000 2.475 147 N HA 0.022 4.681 4.740 -0.135 0.000 0.267 147 N C -0.443 175.073 175.510 0.009 0.000 1.169 147 N CA -0.001 53.062 53.050 0.022 0.000 0.947 147 N CB 0.920 39.423 38.487 0.026 0.000 1.061 147 N HN 0.530 nan 8.380 nan 0.000 0.466 148 D N 1.838 122.238 120.400 0.001 0.000 2.485 148 D HA 0.409 4.967 4.640 -0.135 0.000 0.221 148 D C 0.881 177.157 176.300 -0.039 0.000 1.112 148 D CA -0.173 53.821 54.000 -0.010 0.000 0.911 148 D CB -0.071 40.735 40.800 0.010 0.000 1.019 148 D HN 0.764 nan 8.370 nan 0.000 0.516 149 G N 4.237 113.022 108.800 -0.026 0.000 3.532 149 G HA2 -0.132 3.747 3.960 -0.135 0.000 0.196 149 G HA3 -0.132 3.747 3.960 -0.135 0.000 0.196 149 G C -1.805 173.092 174.900 -0.006 0.000 2.074 149 G CA -0.203 44.880 45.100 -0.029 0.000 1.323 149 G HN 0.576 nan 8.290 nan 0.000 0.439 150 P HA 0.675 nan 4.420 nan 0.000 0.274 150 P C -1.050 176.260 177.300 0.015 0.000 1.237 150 P CA -0.179 62.924 63.100 0.005 0.000 0.793 150 P CB 1.946 33.655 31.700 0.015 0.000 0.977 151 V N 1.412 121.330 119.914 0.007 0.000 2.409 151 V HA 0.302 4.341 4.120 -0.135 0.000 0.290 151 V C -0.150 175.970 176.094 0.044 0.000 1.017 151 V CA -0.290 62.037 62.300 0.045 0.000 0.841 151 V CB 1.592 33.425 31.823 0.017 0.000 1.003 151 V HN 0.686 nan 8.190 nan 0.000 0.426 152 T N 6.371 120.962 114.554 0.062 0.000 2.809 152 T HA 0.632 4.900 4.350 -0.135 0.000 0.284 152 T C -0.512 174.230 174.700 0.069 0.000 0.992 152 T CA -0.353 61.787 62.100 0.067 0.000 0.957 152 T CB 1.210 70.112 68.868 0.057 0.000 0.942 152 T HN 0.263 nan 8.240 nan 0.000 0.439 153 I N 3.329 123.947 120.570 0.080 0.000 2.474 153 I HA 0.424 4.512 4.170 -0.135 0.000 0.294 153 I C -0.726 175.473 176.117 0.138 0.000 1.005 153 I CA -1.217 60.128 61.300 0.075 0.000 1.113 153 I CB 1.665 39.684 38.000 0.033 0.000 1.289 153 I HN 0.696 nan 8.210 nan 0.000 0.436 154 Y N 6.624 126.927 120.300 0.006 0.000 2.364 154 Y HA 0.709 5.154 4.550 -0.175 0.000 0.340 154 Y C -1.030 174.883 175.900 0.021 0.000 0.975 154 Y CA -0.631 57.476 58.100 0.013 0.000 1.089 154 Y CB 1.588 40.044 38.460 -0.007 0.000 1.192 154 Y HN 0.435 nan 8.280 nan 0.000 0.454 155 I N 5.803 125.968 120.570 -0.675 0.000 2.533 155 I HA 0.278 4.367 4.170 -0.135 0.000 0.290 155 I C -1.456 174.238 176.117 -0.705 0.000 1.056 155 I CA -0.743 60.269 61.300 -0.480 0.000 1.057 155 I CB 1.954 39.882 38.000 -0.122 0.000 1.240 155 I HN 0.555 nan 8.210 nan 0.000 0.423 156 D N 3.457 123.594 120.400 -0.437 0.000 2.492 156 D HA 0.205 4.764 4.640 -0.135 0.000 0.248 156 D C 0.944 177.149 176.300 -0.159 0.000 1.101 156 D CA -0.334 53.517 54.000 -0.248 0.000 0.840 156 D CB 2.060 42.831 40.800 -0.048 0.000 1.209 156 D HN 0.681 nan 8.370 nan 0.000 0.524 157 T N 0.874 115.308 114.554 -0.202 0.000 2.995 157 T HA -0.119 4.149 4.350 -0.135 0.000 0.269 157 T C 1.235 175.834 174.700 -0.168 0.000 1.091 157 T CA 0.861 62.803 62.100 -0.264 0.000 1.128 157 T CB -0.206 68.526 68.868 -0.227 0.000 0.891 157 T HN 0.386 nan 8.240 nan 0.000 0.492 158 H N 1.413 120.428 119.070 -0.091 0.000 2.556 158 H HA 0.192 4.669 4.556 -0.131 0.000 0.268 158 H C 0.682 175.968 175.328 -0.069 0.000 0.996 158 H CA 0.228 56.223 56.048 -0.088 0.000 1.157 158 H CB -0.152 29.561 29.762 -0.083 0.000 1.355 158 H HN 0.476 nan 8.280 nan 0.000 0.597 159 D N -0.131 120.282 120.400 0.022 0.000 2.340 159 D HA 0.152 4.711 4.640 -0.135 0.000 0.217 159 D C 0.370 176.631 176.300 -0.066 0.000 1.081 159 D CA 0.174 54.172 54.000 -0.004 0.000 0.842 159 D CB 0.701 41.510 40.800 0.016 0.000 0.934 159 D HN 0.228 nan 8.370 nan 0.000 0.511 160 I N 0.000 120.493 120.570 -0.129 0.000 2.984 160 I HA 0.000 4.089 4.170 -0.135 0.000 0.288 160 I CA 0.000 61.177 61.300 -0.205 0.000 1.566 160 I CB 0.000 37.691 38.000 -0.516 0.000 1.214 160 I HN 0.000 nan 8.210 nan 0.000 0.494