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 3ko3_1_F DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKXXX XXXXKELEII SEIKNGLICF LGIHKNDTWE DATA SEQUENCE DALYIIRKCL NLRLWNNDNK TWDKNVKDLN YELLIVSQFT LFGNTKKGNK DATA SEQUENCE PDFHLAKEPN EALIFYNKII DEFKKQYNDD KIKIGKFGNY MNIDVTNDGP DATA SEQUENCE VTIYIDTHDI N 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 0.000 176.406 176.300 0.177 0.000 1.140 1 M CA 0.000 55.506 55.300 0.343 0.000 0.988 1 M CB 0.000 32.793 32.600 0.322 0.000 1.302 2 R N 0.899 121.475 120.500 0.127 0.000 2.562 2 R HA 0.940 5.280 4.340 -0.000 0.000 0.298 2 R C -1.465 174.816 176.300 -0.031 0.000 0.961 2 R CA -0.950 55.089 56.100 -0.102 0.000 0.881 2 R CB 2.388 32.492 30.300 -0.326 0.000 1.159 2 R HN 0.992 nan 8.270 nan 0.000 0.450 3 V N 3.503 123.348 119.914 -0.114 0.000 2.760 3 V HA 0.423 4.543 4.120 -0.000 0.000 0.309 3 V C -1.188 174.943 176.094 0.062 0.000 1.077 3 V CA -0.676 61.634 62.300 0.016 0.000 0.910 3 V CB 2.397 34.246 31.823 0.042 0.000 1.008 3 V HN 0.461 nan 8.190 nan 0.000 0.424 4 V N 7.976 128.010 119.914 0.200 0.000 2.334 4 V HA 0.523 4.643 4.120 -0.000 0.000 0.281 4 V C -0.184 176.064 176.094 0.256 0.000 1.016 4 V CA -0.309 62.142 62.300 0.252 0.000 0.832 4 V CB 1.352 33.308 31.823 0.222 0.000 0.999 4 V HN 0.692 nan 8.190 nan 0.000 0.439 5 I N 4.956 125.621 120.570 0.158 0.000 2.354 5 I HA 0.443 4.613 4.170 -0.000 0.000 0.292 5 I C 0.059 176.239 176.117 0.105 0.000 0.989 5 I CA -0.070 61.296 61.300 0.111 0.000 1.188 5 I CB 1.574 39.606 38.000 0.053 0.000 1.342 5 I HN 0.564 nan 8.210 nan 0.000 0.457 6 Q N 5.358 125.225 119.800 0.112 0.000 2.337 6 Q HA 0.470 4.810 4.340 -0.000 0.000 0.266 6 Q C -0.570 175.445 176.000 0.025 0.000 1.023 6 Q CA -0.909 54.943 55.803 0.082 0.000 0.829 6 Q CB 2.621 31.449 28.738 0.151 0.000 1.306 6 Q HN 0.440 nan 8.270 nan 0.000 0.449 7 R N 2.053 122.530 120.500 -0.037 0.000 2.298 7 R HA 0.417 4.757 4.340 -0.000 0.000 0.310 7 R C -0.792 175.504 176.300 -0.008 0.000 1.068 7 R CA -0.244 55.799 56.100 -0.095 0.000 0.957 7 R CB 0.494 30.593 30.300 -0.337 0.000 1.003 7 R HN 0.501 nan 8.270 nan 0.000 0.454 8 V N 1.288 121.242 119.914 0.066 0.000 2.823 8 V HA 0.410 4.530 4.120 -0.000 0.000 0.312 8 V C 0.297 176.412 176.094 0.035 0.000 1.072 8 V CA -0.904 61.422 62.300 0.043 0.000 0.937 8 V CB 2.246 34.085 31.823 0.026 0.000 1.013 8 V HN 0.831 nan 8.190 nan 0.000 0.430 9 K N 2.039 122.440 120.400 0.002 0.000 2.305 9 K HA 0.459 4.779 4.320 -0.000 0.000 0.199 9 K C 0.732 177.294 176.600 -0.063 0.000 1.047 9 K CA 1.039 57.303 56.287 -0.040 0.000 0.976 9 K CB 0.433 32.921 32.500 -0.021 0.000 0.765 9 K HN 1.094 nan 8.250 nan 0.000 0.474 10 G N -0.423 108.356 108.800 -0.036 0.000 2.547 10 G HA2 0.599 4.559 3.960 -0.000 0.000 0.291 10 G HA3 0.599 4.559 3.960 -0.000 0.000 0.291 10 G C -2.015 172.873 174.900 -0.020 0.000 1.471 10 G CA -0.459 44.620 45.100 -0.035 0.000 0.798 10 G HN 0.072 nan 8.290 nan 0.000 0.504 11 A N 0.149 122.955 122.820 -0.023 0.000 2.488 11 A HA 0.782 5.102 4.320 -0.000 0.000 0.295 11 A C -1.182 176.388 177.584 -0.022 0.000 1.045 11 A CA -0.470 51.555 52.037 -0.020 0.000 0.703 11 A CB 1.126 20.106 19.000 -0.035 0.000 1.271 11 A HN 0.819 nan 8.150 nan 0.000 0.400 12 I N 2.547 123.108 120.570 -0.014 0.000 2.389 12 I HA 0.432 4.602 4.170 -0.000 0.000 0.288 12 I C -0.621 175.489 176.117 -0.013 0.000 0.999 12 I CA -0.484 60.809 61.300 -0.012 0.000 1.129 12 I CB 1.743 39.740 38.000 -0.004 0.000 1.288 12 I HN 0.654 nan 8.210 nan 0.000 0.444 13 L N 6.800 128.013 121.223 -0.016 0.000 2.317 13 L HA 0.672 5.012 4.340 -0.000 0.000 0.281 13 L C -0.437 176.427 176.870 -0.009 0.000 1.024 13 L CA 0.073 54.901 54.840 -0.021 0.000 0.810 13 L CB 1.404 43.444 42.059 -0.031 0.000 1.240 13 L HN 0.755 nan 8.230 nan 0.000 0.427 14 S N 3.731 119.425 115.700 -0.010 0.000 2.546 14 S HA 0.808 5.278 4.470 -0.000 0.000 0.274 14 S C -0.648 173.966 174.600 0.024 0.000 1.121 14 S CA -0.696 57.512 58.200 0.014 0.000 0.887 14 S CB 1.700 64.917 63.200 0.029 0.000 1.094 14 S HN 0.620 nan 8.310 nan 0.000 0.474 15 V N -0.693 119.251 119.914 0.050 0.000 3.181 15 V HA 0.726 4.846 4.120 -0.000 0.000 0.314 15 V C -0.593 175.565 176.094 0.107 0.000 1.173 15 V CA -1.580 60.772 62.300 0.088 0.000 1.052 15 V CB 1.224 33.088 31.823 0.069 0.000 1.123 15 V HN 0.937 nan 8.190 nan 0.000 0.454 16 R N 1.184 121.760 120.500 0.126 0.000 2.254 16 R HA 0.728 5.068 4.340 -0.000 0.000 0.318 16 R C -0.460 175.873 176.300 0.055 0.000 1.031 16 R CA -0.284 55.869 56.100 0.088 0.000 0.905 16 R CB 0.952 31.298 30.300 0.077 0.000 1.050 16 R HN 0.897 nan 8.270 nan 0.000 0.456 26 E N 1.063 121.273 120.200 0.016 0.000 2.046 26 E HA 0.051 4.401 4.350 -0.000 0.000 0.190 26 E C 0.253 176.872 176.600 0.032 0.000 0.982 26 E CA 0.399 56.810 56.400 0.018 0.000 0.800 26 E CB 0.211 29.917 29.700 0.010 0.000 0.756 26 E HN 0.186 nan 8.360 nan 0.000 0.449 27 L N 2.013 123.260 121.223 0.040 0.000 2.367 27 L HA 0.152 4.492 4.340 -0.000 0.000 0.275 27 L C 0.252 177.146 176.870 0.040 0.000 1.129 27 L CA 0.147 55.019 54.840 0.054 0.000 0.839 27 L CB 0.818 42.916 42.059 0.064 0.000 1.133 27 L HN 0.142 nan 8.230 nan 0.000 0.453 28 E N 4.294 124.519 120.200 0.041 0.000 2.199 28 E HA 0.368 4.718 4.350 -0.000 0.000 0.265 28 E C -0.871 175.747 176.600 0.029 0.000 0.882 28 E CA -0.842 55.576 56.400 0.031 0.000 0.759 28 E CB 1.557 31.275 29.700 0.030 0.000 1.148 28 E HN 0.471 nan 8.360 nan 0.000 0.412 29 I N 6.489 127.072 120.570 0.021 0.000 2.517 29 I HA 0.024 4.194 4.170 -0.000 0.000 0.285 29 I C 1.204 177.330 176.117 0.015 0.000 1.106 29 I CA 0.368 61.677 61.300 0.016 0.000 1.402 29 I CB 0.483 38.490 38.000 0.011 0.000 1.399 29 I HN 0.626 nan 8.210 nan 0.000 0.535 30 I N 1.299 121.878 120.570 0.015 0.000 4.139 30 I HA 0.375 4.545 4.170 -0.000 0.000 0.335 30 I C 0.469 176.593 176.117 0.013 0.000 1.327 30 I CA 0.098 61.408 61.300 0.017 0.000 1.112 30 I CB 0.612 38.627 38.000 0.025 0.000 1.058 30 I HN 0.410 nan 8.210 nan 0.000 0.396 31 S N 1.471 117.175 115.700 0.006 0.000 2.548 31 S HA 0.437 4.906 4.470 -0.000 0.000 0.278 31 S C -1.615 172.980 174.600 -0.008 0.000 1.150 31 S CA -0.613 57.587 58.200 -0.000 0.000 0.907 31 S CB 1.482 64.683 63.200 0.001 0.000 1.108 31 S HN 0.501 nan 8.310 nan 0.000 0.459 32 E N 3.916 124.108 120.200 -0.012 0.000 2.392 32 E HA 0.652 5.001 4.350 -0.000 0.000 0.279 32 E C -1.443 175.145 176.600 -0.021 0.000 0.964 32 E CA -0.803 55.587 56.400 -0.017 0.000 0.777 32 E CB 1.629 31.322 29.700 -0.012 0.000 1.249 32 E HN 0.727 nan 8.360 nan 0.000 0.449 33 I N -1.325 119.229 120.570 -0.026 0.000 2.969 33 I HA 0.582 4.752 4.170 -0.000 0.000 0.307 33 I C -0.286 175.809 176.117 -0.037 0.000 1.149 33 I CA -1.101 60.181 61.300 -0.029 0.000 1.008 33 I CB 2.432 40.415 38.000 -0.029 0.000 1.232 33 I HN 0.430 nan 8.210 nan 0.000 0.435 34 K N 1.605 121.976 120.400 -0.050 0.000 2.879 34 K HA 0.352 4.672 4.320 -0.000 0.000 0.287 34 K C 0.029 176.549 176.600 -0.133 0.000 0.988 34 K CA -0.776 55.464 56.287 -0.079 0.000 1.528 34 K CB -0.026 32.427 32.500 -0.078 0.000 2.046 34 K HN 0.566 nan 8.250 nan 0.000 0.785 35 N N 0.777 119.312 118.700 -0.275 0.000 2.407 35 N HA 0.090 4.830 4.740 -0.000 0.000 0.250 35 N C 0.260 175.528 175.510 -0.403 0.000 1.236 35 N CA 1.039 53.771 53.050 -0.529 0.000 0.879 35 N CB 0.933 38.611 38.487 -1.349 0.000 1.088 35 N HN 0.730 nan 8.380 nan 0.000 0.450 36 G N 0.363 109.112 108.800 -0.085 0.000 2.403 36 G HA2 0.156 4.116 3.960 -0.000 0.000 0.223 36 G HA3 0.156 4.116 3.960 -0.000 0.000 0.223 36 G C -1.814 173.297 174.900 0.352 0.000 1.287 36 G CA -0.783 44.455 45.100 0.230 0.000 0.982 36 G HN 0.394 nan 8.290 nan 0.000 0.471 37 L N 0.406 121.759 121.223 0.216 0.000 2.401 37 L HA 0.722 5.062 4.340 -0.000 0.000 0.266 37 L C -0.532 176.331 176.870 -0.011 0.000 0.991 37 L CA -0.823 54.088 54.840 0.119 0.000 0.818 37 L CB 2.441 44.575 42.059 0.126 0.000 1.321 37 L HN 0.640 nan 8.230 nan 0.000 0.413 38 I N 1.578 122.109 120.570 -0.065 0.000 2.336 38 I HA 0.393 4.563 4.170 -0.000 0.000 0.292 38 I C -0.928 175.026 176.117 -0.272 0.000 0.991 38 I CA -0.157 61.008 61.300 -0.226 0.000 1.227 38 I CB 0.934 38.756 38.000 -0.298 0.000 1.366 38 I HN 0.644 nan 8.210 nan 0.000 0.466 39 C N 7.580 126.683 119.300 -0.329 0.000 2.291 39 C HA 0.413 4.873 4.460 -0.000 0.000 0.322 39 C C -0.342 174.507 174.990 -0.235 0.000 1.205 39 C CA -0.693 58.217 59.018 -0.180 0.000 1.495 39 C CB -0.450 27.235 27.740 -0.092 0.000 2.127 39 C HN 0.538 nan 8.230 nan 0.000 0.452 40 F N 3.916 123.887 119.950 0.034 0.000 2.439 40 F HA 0.365 4.892 4.527 -0.000 0.000 0.356 40 F C 0.305 176.143 175.800 0.064 0.000 1.161 40 F CA -0.418 57.602 58.000 0.032 0.000 1.151 40 F CB 0.240 39.239 39.000 -0.002 0.000 1.222 40 F HN 0.375 nan 8.300 nan 0.000 0.558 41 L N 3.817 125.179 121.223 0.233 0.000 2.275 41 L HA 0.759 5.099 4.340 -0.000 0.000 0.288 41 L C 0.046 177.075 176.870 0.265 0.000 1.046 41 L CA -0.354 54.636 54.840 0.249 0.000 0.805 41 L CB 1.137 43.383 42.059 0.312 0.000 1.193 41 L HN 0.531 nan 8.230 nan 0.000 0.426 42 G N 6.262 115.206 108.800 0.240 0.000 2.502 42 G HA2 0.557 4.517 3.960 -0.000 0.000 0.311 42 G HA3 0.557 4.517 3.960 -0.000 0.000 0.311 42 G C -0.866 174.400 174.900 0.610 0.000 1.270 42 G CA -0.425 44.858 45.100 0.306 0.000 0.948 42 G HN 0.601 nan 8.290 nan 0.000 0.487 43 I N 3.072 124.056 120.570 0.690 0.000 2.312 43 I HA 0.163 4.333 4.170 -0.000 0.000 0.291 43 I C 0.498 176.875 176.117 0.434 0.000 1.031 43 I CA -0.758 60.914 61.300 0.620 0.000 1.293 43 I CB 0.908 39.257 38.000 0.581 0.000 1.403 43 I HN 0.437 nan 8.210 nan 0.000 0.484 44 H N 7.005 126.186 119.070 0.185 0.000 2.683 44 H HA 0.046 4.602 4.556 -0.000 0.000 0.339 44 H C 1.072 176.307 175.328 -0.155 0.000 1.081 44 H CA 0.095 55.945 56.048 -0.330 0.000 1.432 44 H CB 1.207 30.848 29.762 -0.201 0.000 1.462 44 H HN 0.689 nan 8.280 nan 0.000 0.557 45 K N 4.028 124.092 120.400 -0.560 0.000 2.189 45 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 45 K C 0.048 176.629 176.600 -0.032 0.000 1.046 45 K CA 1.936 58.067 56.287 -0.260 0.000 0.928 45 K CB 0.134 32.440 32.500 -0.323 0.000 0.720 45 K HN 0.501 nan 8.250 nan 0.000 0.458 46 N N 1.419 120.266 118.700 0.245 0.000 2.389 46 N HA 0.060 4.800 4.740 -0.000 0.000 0.260 46 N C -1.178 174.435 175.510 0.171 0.000 1.191 46 N CA -0.133 53.041 53.050 0.208 0.000 0.885 46 N CB 0.630 39.255 38.487 0.229 0.000 1.162 46 N HN 0.187 nan 8.380 nan 0.000 0.512 47 D N 1.323 121.801 120.400 0.131 0.000 2.277 47 D HA 0.104 4.744 4.640 -0.000 0.000 0.249 47 D C 0.796 177.086 176.300 -0.016 0.000 1.134 47 D CA 0.143 54.218 54.000 0.126 0.000 0.863 47 D CB 1.507 42.441 40.800 0.222 0.000 1.143 47 D HN 0.205 nan 8.370 nan 0.000 0.458 48 T N -0.624 113.978 114.554 0.081 0.000 2.788 48 T HA 0.043 4.393 4.350 -0.000 0.000 0.280 48 T C 1.278 176.186 174.700 0.346 0.000 0.984 48 T CA -0.861 61.321 62.100 0.137 0.000 0.972 48 T CB 0.994 69.928 68.868 0.110 0.000 1.039 48 T HN 0.536 nan 8.240 nan 0.000 0.530 49 W N 0.611 122.051 121.300 0.233 0.000 2.699 49 W HA -0.055 4.605 4.660 -0.000 0.000 0.249 49 W C 1.096 177.721 176.519 0.176 0.000 1.280 49 W CA 0.548 58.073 57.345 0.300 0.000 1.345 49 W CB -0.011 29.579 29.460 0.217 0.000 1.128 49 W HN 0.730 nan 8.180 nan 0.000 0.642 50 E N 0.799 121.032 120.200 0.054 0.000 2.028 50 E HA -0.194 4.156 4.350 -0.000 0.000 0.191 50 E C 1.634 178.183 176.600 -0.085 0.000 0.988 50 E CA 1.463 57.828 56.400 -0.059 0.000 0.799 50 E CB -0.787 28.915 29.700 0.003 0.000 0.755 50 E HN 0.357 nan 8.360 nan 0.000 0.447 51 D N 1.314 121.725 120.400 0.018 0.000 2.116 51 D HA -0.193 4.447 4.640 -0.000 0.000 0.193 51 D C 1.894 178.207 176.300 0.022 0.000 0.998 51 D CA 1.648 55.699 54.000 0.086 0.000 0.836 51 D CB -0.271 40.649 40.800 0.200 0.000 0.951 51 D HN 0.150 nan 8.370 nan 0.000 0.449 52 A N 1.058 123.831 122.820 -0.078 0.000 1.917 52 A HA -0.183 4.137 4.320 -0.000 0.000 0.219 52 A C 2.456 179.679 177.584 -0.601 0.000 1.182 52 A CA 1.204 52.994 52.037 -0.411 0.000 0.633 52 A CB -0.893 17.613 19.000 -0.823 0.000 0.819 52 A HN 0.214 nan 8.150 nan 0.000 0.448 53 L N -2.589 118.227 121.223 -0.677 0.000 2.156 53 L HA -0.135 4.205 4.340 -0.000 0.000 0.208 53 L C 2.535 179.243 176.870 -0.270 0.000 1.095 53 L CA 1.394 55.905 54.840 -0.549 0.000 0.770 53 L CB -0.404 41.378 42.059 -0.462 0.000 0.914 53 L HN 0.613 nan 8.230 nan 0.000 0.439 54 Y N 0.090 120.235 120.300 -0.258 0.000 2.263 54 Y HA -0.180 4.370 4.550 0.000 0.000 0.292 54 Y C 2.395 178.215 175.900 -0.134 0.000 1.130 54 Y CA 1.090 59.097 58.100 -0.156 0.000 1.179 54 Y CB 0.175 38.575 38.460 -0.101 0.000 0.998 54 Y HN -0.033 nan 8.280 nan 0.000 0.532 55 I N 0.391 120.897 120.570 -0.107 0.000 2.142 55 I HA -0.322 3.848 4.170 -0.000 0.000 0.240 55 I C 2.401 178.415 176.117 -0.171 0.000 1.078 55 I CA 1.621 62.853 61.300 -0.112 0.000 1.343 55 I CB -1.193 36.801 38.000 -0.010 0.000 1.046 55 I HN 0.306 nan 8.210 nan 0.000 0.405 56 I N 0.263 120.619 120.570 -0.358 0.000 2.226 56 I HA -0.324 3.846 4.170 -0.000 0.000 0.245 56 I C 2.812 178.762 176.117 -0.279 0.000 1.100 56 I CA 1.214 62.155 61.300 -0.597 0.000 1.374 56 I CB -0.404 37.010 38.000 -0.977 0.000 1.057 56 I HN 0.214 nan 8.210 nan 0.000 0.413 57 R N 1.280 121.611 120.500 -0.281 0.000 2.080 57 R HA -0.194 4.146 4.340 -0.000 0.000 0.236 57 R C 2.346 178.526 176.300 -0.199 0.000 1.137 57 R CA 1.531 57.500 56.100 -0.219 0.000 0.943 57 R CB -0.019 30.143 30.300 -0.229 0.000 0.846 57 R HN 0.106 nan 8.270 nan 0.000 0.431 58 K N 0.259 120.484 120.400 -0.292 0.000 2.025 58 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 58 K C 2.258 178.808 176.600 -0.083 0.000 1.049 58 K CA 1.406 57.548 56.287 -0.241 0.000 0.933 58 K CB -0.747 31.538 32.500 -0.358 0.000 0.714 58 K HN 0.312 nan 8.250 nan 0.000 0.438 59 C N 1.157 120.456 119.300 -0.003 0.000 2.401 59 C HA -0.100 4.360 4.460 -0.000 0.000 0.276 59 C C 2.792 177.840 174.990 0.097 0.000 1.233 59 C CA 0.704 59.782 59.018 0.100 0.000 1.753 59 C CB -0.969 26.930 27.740 0.265 0.000 2.029 59 C HN 0.376 nan 8.230 nan 0.000 0.478 60 L N 0.374 121.646 121.223 0.082 0.000 2.240 60 L HA -0.007 4.333 4.340 -0.000 0.000 0.211 60 L C 1.746 178.585 176.870 -0.052 0.000 1.106 60 L CA 1.154 55.992 54.840 -0.004 0.000 0.793 60 L CB -0.443 41.614 42.059 -0.002 0.000 0.927 60 L HN 0.486 nan 8.230 nan 0.000 0.446 61 N N -0.832 117.850 118.700 -0.029 0.000 2.166 61 N HA 0.199 4.939 4.740 -0.000 0.000 0.213 61 N C 0.334 175.849 175.510 0.007 0.000 1.222 61 N CA -0.065 52.968 53.050 -0.027 0.000 0.900 61 N CB 1.094 39.552 38.487 -0.049 0.000 1.055 61 N HN 0.157 nan 8.380 nan 0.000 0.515 62 L N 2.144 123.377 121.223 0.016 0.000 2.513 62 L HA 0.078 4.418 4.340 -0.000 0.000 0.272 62 L C 0.455 177.392 176.870 0.110 0.000 1.187 62 L CA 0.222 55.080 54.840 0.030 0.000 0.895 62 L CB 0.404 42.464 42.059 0.001 0.000 1.147 62 L HN -0.209 nan 8.230 nan 0.000 0.483 63 R N 5.149 125.718 120.500 0.116 0.000 2.248 63 R HA 0.236 4.576 4.340 -0.000 0.000 0.337 63 R C 0.348 176.807 176.300 0.265 0.000 1.106 63 R CA -0.061 56.158 56.100 0.199 0.000 0.959 63 R CB 0.446 30.843 30.300 0.161 0.000 1.075 63 R HN 0.632 nan 8.270 nan 0.000 0.480 64 L N 1.141 122.520 121.223 0.260 0.000 2.817 64 L HA 0.325 4.665 4.340 -0.000 0.000 0.248 64 L C 0.202 176.999 176.870 -0.121 0.000 1.133 64 L CA -0.274 54.623 54.840 0.096 0.000 0.935 64 L CB 0.313 42.182 42.059 -0.317 0.000 1.266 64 L HN 0.433 nan 8.230 nan 0.000 0.535 65 W N 0.943 122.299 121.300 0.092 0.000 2.639 65 W HA 0.358 5.018 4.660 0.000 0.000 0.347 65 W C -0.475 176.017 176.519 -0.044 0.000 1.067 65 W CA -0.742 56.610 57.345 0.012 0.000 1.218 65 W CB 1.469 30.967 29.460 0.063 0.000 1.393 65 W HN -0.108 nan 8.180 nan 0.000 0.557 66 N N 2.074 120.855 118.700 0.135 0.000 2.455 66 N HA 0.073 4.813 4.740 -0.000 0.000 0.280 66 N C -0.372 175.170 175.510 0.054 0.000 1.055 66 N CA -0.087 52.977 53.050 0.023 0.000 0.961 66 N CB 0.694 39.136 38.487 -0.075 0.000 1.121 66 N HN 0.243 nan 8.380 nan 0.000 0.476 67 N N 2.629 121.348 118.700 0.031 0.000 2.589 67 N HA 0.055 4.795 4.740 -0.000 0.000 0.232 67 N C -0.649 174.864 175.510 0.006 0.000 1.015 67 N CA -0.278 52.783 53.050 0.019 0.000 0.931 67 N CB 0.408 38.906 38.487 0.018 0.000 1.150 67 N HN 0.428 nan 8.380 nan 0.000 0.512 68 D N 1.290 121.691 120.400 0.003 0.000 3.574 68 D HA -0.371 4.269 4.640 -0.000 0.000 0.153 68 D C 1.061 177.355 176.300 -0.010 0.000 0.965 68 D CA 0.967 54.966 54.000 -0.003 0.000 1.047 68 D CB -0.564 40.235 40.800 -0.001 0.000 0.492 68 D HN 0.531 nan 8.370 nan 0.000 0.492 69 N N 1.377 120.073 118.700 -0.006 0.000 2.037 69 N HA -0.155 4.585 4.740 -0.000 0.000 0.196 69 N C 0.393 175.898 175.510 -0.010 0.000 1.034 69 N CA 1.141 54.187 53.050 -0.007 0.000 0.861 69 N CB -0.244 38.244 38.487 0.001 0.000 1.039 69 N HN 0.419 nan 8.380 nan 0.000 0.427 70 K N 2.375 122.775 120.400 0.001 0.000 2.402 70 K HA 0.009 4.329 4.320 -0.000 0.000 0.279 70 K C 0.185 176.779 176.600 -0.010 0.000 1.082 70 K CA 0.190 56.484 56.287 0.012 0.000 1.080 70 K CB 0.182 32.699 32.500 0.027 0.000 0.899 70 K HN 0.260 nan 8.250 nan 0.000 0.469 71 T N -0.372 114.173 114.554 -0.015 0.000 2.904 71 T HA 0.117 4.467 4.350 -0.000 0.000 0.290 71 T C -0.086 174.629 174.700 0.025 0.000 1.018 71 T CA -0.795 61.234 62.100 -0.117 0.000 1.075 71 T CB 0.154 68.959 68.868 -0.105 0.000 0.986 71 T HN 0.729 nan 8.240 nan 0.000 0.523 72 W N 0.840 122.152 121.300 0.020 0.000 6.880 72 W HA -0.165 4.495 4.660 0.000 0.000 0.423 72 W C 0.499 177.040 176.519 0.037 0.000 1.695 72 W CA 0.670 58.024 57.345 0.015 0.000 1.126 72 W CB -1.622 27.836 29.460 -0.003 0.000 2.925 72 W HN 0.965 nan 8.180 nan 0.000 1.530 73 D N 0.086 120.607 120.400 0.201 0.000 2.716 73 D HA 0.037 4.677 4.640 -0.000 0.000 0.273 73 D C 0.852 177.241 176.300 0.149 0.000 1.024 73 D CA 0.945 55.034 54.000 0.149 0.000 0.944 73 D CB 0.409 41.263 40.800 0.091 0.000 1.186 73 D HN -0.193 nan 8.370 nan 0.000 0.485 74 K N 1.261 121.780 120.400 0.198 0.000 2.207 74 K HA 0.349 4.669 4.320 -0.000 0.000 0.255 74 K C -0.387 176.393 176.600 0.299 0.000 0.941 74 K CA -0.691 55.695 56.287 0.165 0.000 0.825 74 K CB 1.666 34.207 32.500 0.069 0.000 1.119 74 K HN 0.225 nan 8.250 nan 0.000 0.430 75 N N -0.801 117.997 118.700 0.162 0.000 2.447 75 N HA 0.069 4.809 4.740 -0.000 0.000 0.271 75 N C 0.873 176.391 175.510 0.012 0.000 1.226 75 N CA -0.725 52.447 53.050 0.204 0.000 0.980 75 N CB 0.303 38.834 38.487 0.072 0.000 1.206 75 N HN 0.137 nan 8.380 nan 0.000 0.558 76 V N -0.026 119.919 119.914 0.051 0.000 2.407 76 V HA -0.209 3.911 4.120 -0.000 0.000 0.248 76 V C 1.946 177.807 176.094 -0.388 0.000 1.055 76 V CA 1.804 63.969 62.300 -0.225 0.000 1.049 76 V CB -0.709 31.136 31.823 0.037 0.000 0.662 76 V HN 0.663 nan 8.190 nan 0.000 0.455 77 K N -0.527 119.592 120.400 -0.467 0.000 2.026 77 K HA -0.162 4.158 4.320 -0.000 0.000 0.208 77 K C 1.886 178.358 176.600 -0.212 0.000 1.048 77 K CA 1.726 57.691 56.287 -0.537 0.000 0.929 77 K CB -0.489 31.740 32.500 -0.452 0.000 0.713 77 K HN 0.508 nan 8.250 nan 0.000 0.439 78 D N 1.401 121.680 120.400 -0.202 0.000 2.156 78 D HA -0.198 4.442 4.640 -0.000 0.000 0.190 78 D C 1.930 178.074 176.300 -0.260 0.000 0.998 78 D CA 1.275 55.172 54.000 -0.172 0.000 0.842 78 D CB -0.472 40.246 40.800 -0.138 0.000 0.974 78 D HN 0.112 nan 8.370 nan 0.000 0.447 79 L N -0.239 120.702 121.223 -0.470 0.000 2.450 79 L HA -0.127 4.213 4.340 -0.000 0.000 0.224 79 L C 0.618 177.066 176.870 -0.703 0.000 1.149 79 L CA 0.420 54.801 54.840 -0.765 0.000 0.816 79 L CB -0.349 40.843 42.059 -1.445 0.000 0.932 79 L HN 0.149 nan 8.230 nan 0.000 0.449 80 N N -2.602 115.880 118.700 -0.364 0.000 2.952 80 N HA -0.202 4.538 4.740 -0.000 0.000 0.245 80 N C -0.363 175.194 175.510 0.078 0.000 1.029 80 N CA 0.472 53.484 53.050 -0.064 0.000 0.870 80 N CB -1.097 37.337 38.487 -0.088 0.000 1.121 80 N HN 0.143 nan 8.380 nan 0.000 0.559 81 Y N 1.111 121.370 120.300 -0.067 0.000 2.289 81 Y HA 0.421 4.971 4.550 -0.000 0.000 0.332 81 Y C 1.508 177.462 175.900 0.091 0.000 1.324 81 Y CA -0.488 57.560 58.100 -0.087 0.000 1.478 81 Y CB 0.335 38.606 38.460 -0.315 0.000 1.378 81 Y HN 0.059 nan 8.280 nan 0.000 0.558 82 E N 0.056 120.393 120.200 0.229 0.000 2.267 82 E HA 0.609 4.959 4.350 -0.000 0.000 0.258 82 E C -1.465 175.214 176.600 0.130 0.000 1.074 82 E CA -0.798 55.700 56.400 0.163 0.000 0.915 82 E CB 1.139 30.873 29.700 0.057 0.000 1.186 82 E HN 0.238 nan 8.360 nan 0.000 0.439 83 L N 1.265 122.522 121.223 0.056 0.000 2.408 83 L HA 0.356 4.696 4.340 -0.000 0.000 0.268 83 L C -1.430 175.376 176.870 -0.107 0.000 0.986 83 L CA -0.590 54.221 54.840 -0.048 0.000 0.820 83 L CB 1.665 43.627 42.059 -0.162 0.000 1.303 83 L HN 0.315 nan 8.230 nan 0.000 0.411 84 L N 4.756 125.903 121.223 -0.128 0.000 2.294 84 L HA 0.577 4.917 4.340 -0.000 0.000 0.283 84 L C -0.955 175.795 176.870 -0.201 0.000 1.015 84 L CA -0.165 54.588 54.840 -0.146 0.000 0.831 84 L CB 0.695 42.677 42.059 -0.129 0.000 1.217 84 L HN 0.294 nan 8.230 nan 0.000 0.420 85 I N 6.749 127.217 120.570 -0.170 0.000 2.304 85 I HA 0.332 4.502 4.170 -0.000 0.000 0.291 85 I C -0.236 175.928 176.117 0.077 0.000 1.018 85 I CA -0.444 60.789 61.300 -0.111 0.000 1.260 85 I CB 1.176 39.066 38.000 -0.183 0.000 1.390 85 I HN 0.221 nan 8.210 nan 0.000 0.475 86 V N 4.932 124.849 119.914 0.005 0.000 2.409 86 V HA 0.324 4.444 4.120 -0.000 0.000 0.291 86 V C 0.498 176.653 176.094 0.102 0.000 1.020 86 V CA -0.773 61.538 62.300 0.018 0.000 0.848 86 V CB 1.717 33.440 31.823 -0.166 0.000 0.990 86 V HN 0.825 nan 8.190 nan 0.000 0.430 87 S N 3.366 119.061 115.700 -0.007 0.000 2.562 87 S HA 0.365 4.835 4.470 -0.000 0.000 0.281 87 S C -0.242 174.342 174.600 -0.027 0.000 1.333 87 S CA 0.024 58.201 58.200 -0.038 0.000 1.052 87 S CB 0.632 63.626 63.200 -0.344 0.000 0.884 87 S HN 0.839 nan 8.310 nan 0.000 0.506 88 Q N 3.853 123.693 119.800 0.067 0.000 3.345 88 Q HA 0.253 4.593 4.340 -0.000 0.000 0.204 88 Q C -0.141 175.870 176.000 0.018 0.000 0.847 88 Q CA -0.452 55.349 55.803 -0.004 0.000 0.780 88 Q CB -0.190 28.607 28.738 0.098 0.000 1.426 88 Q HN 0.748 nan 8.270 nan 0.000 0.460 89 F N 0.190 120.153 119.950 0.022 0.000 2.365 89 F HA 0.056 4.583 4.527 -0.000 0.000 0.300 89 F C 1.608 177.509 175.800 0.168 0.000 1.090 89 F CA 1.258 59.334 58.000 0.128 0.000 1.408 89 F CB -0.697 38.316 39.000 0.021 0.000 1.060 89 F HN 0.398 nan 8.300 nan 0.000 0.534 90 T N -0.891 113.262 114.554 -0.670 0.000 2.977 90 T HA -0.127 4.223 4.350 -0.000 0.000 0.271 90 T C 1.753 176.474 174.700 0.035 0.000 1.105 90 T CA 1.289 63.197 62.100 -0.320 0.000 1.116 90 T CB -1.052 67.537 68.868 -0.465 0.000 0.878 90 T HN 0.520 nan 8.240 nan 0.000 0.509 91 L N -0.906 120.276 121.223 -0.068 0.000 2.450 91 L HA 0.107 4.447 4.340 -0.000 0.000 0.224 91 L C 1.278 178.001 176.870 -0.246 0.000 1.149 91 L CA 0.875 55.612 54.840 -0.171 0.000 0.816 91 L CB -0.465 41.434 42.059 -0.266 0.000 0.932 91 L HN 0.249 nan 8.230 nan 0.000 0.449 92 F N -0.514 119.565 119.950 0.215 0.000 2.639 92 F HA 0.267 4.794 4.527 -0.000 0.000 0.302 92 F C 1.668 177.570 175.800 0.170 0.000 1.097 92 F CA -0.783 57.341 58.000 0.206 0.000 1.294 92 F CB -0.224 38.912 39.000 0.226 0.000 1.027 92 F HN -0.135 nan 8.300 nan 0.000 0.550 93 G N 1.606 110.565 108.800 0.266 0.000 2.363 93 G HA2 -0.132 3.828 3.960 -0.000 0.000 0.285 93 G HA3 -0.132 3.828 3.960 -0.000 0.000 0.285 93 G C 0.211 175.034 174.900 -0.128 0.000 1.084 93 G CA -0.250 44.797 45.100 -0.088 0.000 1.216 93 G HN 0.085 nan 8.290 nan 0.000 0.429 94 N N 1.486 120.079 118.700 -0.177 0.000 2.452 94 N HA 0.045 4.785 4.740 -0.000 0.000 0.266 94 N C 1.226 176.640 175.510 -0.161 0.000 1.209 94 N CA 0.722 53.699 53.050 -0.121 0.000 0.929 94 N CB 0.960 39.380 38.487 -0.111 0.000 1.063 94 N HN 0.536 nan 8.380 nan 0.000 0.472 95 T N -0.124 114.369 114.554 -0.102 0.000 3.275 95 T HA 0.231 4.581 4.350 -0.000 0.000 0.298 95 T C 1.080 175.741 174.700 -0.065 0.000 0.988 95 T CA -0.366 61.676 62.100 -0.097 0.000 0.936 95 T CB 0.224 69.037 68.868 -0.091 0.000 1.159 95 T HN 0.314 nan 8.240 nan 0.000 0.519 96 K N 1.338 121.707 120.400 -0.051 0.000 1.973 96 K HA 0.055 4.375 4.320 -0.000 0.000 0.210 96 K C 0.856 177.434 176.600 -0.035 0.000 1.045 96 K CA 0.927 57.194 56.287 -0.033 0.000 0.937 96 K CB -0.081 32.408 32.500 -0.018 0.000 0.721 96 K HN 0.207 nan 8.250 nan 0.000 0.438 97 K N 0.565 120.941 120.400 -0.040 0.000 2.276 97 K HA 0.197 4.517 4.320 -0.000 0.000 0.285 97 K C -0.174 176.396 176.600 -0.051 0.000 1.062 97 K CA 0.510 56.774 56.287 -0.037 0.000 0.918 97 K CB 0.844 33.325 32.500 -0.032 0.000 1.055 97 K HN 0.431 nan 8.250 nan 0.000 0.477 98 G N 3.117 111.893 108.800 -0.040 0.000 2.741 98 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.222 98 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.222 98 G C 0.057 174.929 174.900 -0.048 0.000 1.364 98 G CA 0.010 45.085 45.100 -0.042 0.000 0.866 98 G HN 0.784 nan 8.290 nan 0.000 0.555 99 N N -0.517 118.158 118.700 -0.043 0.000 2.181 99 N HA 0.108 4.848 4.740 -0.000 0.000 0.207 99 N C 0.513 175.995 175.510 -0.046 0.000 1.182 99 N CA -0.053 52.971 53.050 -0.042 0.000 0.893 99 N CB 0.513 38.983 38.487 -0.028 0.000 1.032 99 N HN 0.471 nan 8.380 nan 0.000 0.513 100 K N 2.528 122.896 120.400 -0.052 0.000 2.262 100 K HA 0.276 4.596 4.320 -0.000 0.000 0.282 100 K C -2.680 173.836 176.600 -0.140 0.000 1.066 100 K CA -1.829 54.424 56.287 -0.056 0.000 0.901 100 K CB 0.840 33.322 32.500 -0.029 0.000 1.089 100 K HN -0.163 nan 8.250 nan 0.000 0.476 101 P HA 0.064 nan 4.420 nan 0.000 0.276 101 P C -1.195 175.599 177.300 -0.842 0.000 1.243 101 P CA -0.261 62.552 63.100 -0.480 0.000 0.768 101 P CB 0.736 32.148 31.700 -0.480 0.000 0.856 102 D N 1.725 121.717 120.400 -0.680 0.000 2.225 102 D HA 0.251 4.891 4.640 -0.000 0.000 0.248 102 D C -0.478 175.422 176.300 -0.666 0.000 1.096 102 D CA -0.376 53.246 54.000 -0.630 0.000 0.863 102 D CB 0.361 40.884 40.800 -0.461 0.000 1.156 102 D HN 0.201 nan 8.370 nan 0.000 0.450 103 F N 2.036 121.914 119.950 -0.121 0.000 2.684 103 F HA 0.185 4.712 4.527 0.000 0.000 0.298 103 F C 1.457 177.307 175.800 0.083 0.000 1.120 103 F CA -0.459 57.587 58.000 0.077 0.000 1.332 103 F CB 0.028 39.170 39.000 0.237 0.000 0.986 103 F HN 0.502 nan 8.300 nan 0.000 0.524 104 H N 0.192 119.339 119.070 0.129 0.000 2.426 104 H HA -0.095 4.461 4.556 -0.000 0.000 0.298 104 H C 2.168 177.470 175.328 -0.043 0.000 1.107 104 H CA 1.192 57.264 56.048 0.041 0.000 1.298 104 H CB -0.247 29.524 29.762 0.016 0.000 1.377 104 H HN 0.320 nan 8.280 nan 0.000 0.519 105 L N 0.401 121.642 121.223 0.031 0.000 2.610 105 L HA 0.124 4.464 4.340 -0.000 0.000 0.232 105 L C 1.134 177.620 176.870 -0.639 0.000 1.149 105 L CA -0.211 54.447 54.840 -0.303 0.000 0.872 105 L CB -0.280 41.618 42.059 -0.268 0.000 0.992 105 L HN 0.122 nan 8.230 nan 0.000 0.447 106 A N 0.371 123.040 122.820 -0.251 0.000 2.332 106 A HA 0.192 4.512 4.320 -0.000 0.000 0.258 106 A C 0.251 177.745 177.584 -0.150 0.000 1.087 106 A CA -0.280 51.652 52.037 -0.175 0.000 0.802 106 A CB 0.346 19.433 19.000 0.146 0.000 1.042 106 A HN 0.133 nan 8.150 nan 0.000 0.489 107 K N 0.733 121.091 120.400 -0.070 0.000 2.298 107 K HA 0.114 4.434 4.320 -0.000 0.000 0.280 107 K C 0.417 177.022 176.600 0.007 0.000 1.032 107 K CA -0.049 56.222 56.287 -0.026 0.000 0.958 107 K CB 0.400 32.925 32.500 0.043 0.000 0.978 107 K HN 0.796 nan 8.250 nan 0.000 0.472 108 E N 6.752 126.946 120.200 -0.009 0.000 2.406 108 E HA -0.004 4.346 4.350 -0.000 0.000 0.258 108 E C -1.732 174.884 176.600 0.027 0.000 1.043 108 E CA -1.552 54.843 56.400 -0.008 0.000 0.929 108 E CB 0.696 30.385 29.700 -0.018 0.000 0.969 108 E HN 0.401 nan 8.360 nan 0.000 0.462 109 P HA -0.294 nan 4.420 nan 0.000 0.225 109 P C 0.327 177.722 177.300 0.158 0.000 1.154 109 P CA 1.594 64.752 63.100 0.096 0.000 0.885 109 P CB 0.052 31.767 31.700 0.025 0.000 0.785 110 N N -0.953 117.796 118.700 0.081 0.000 2.446 110 N HA -0.071 4.669 4.740 -0.000 0.000 0.179 110 N C 1.470 177.001 175.510 0.034 0.000 1.054 110 N CA 0.830 53.913 53.050 0.055 0.000 0.905 110 N CB -0.243 38.264 38.487 0.033 0.000 0.973 110 N HN 0.451 nan 8.380 nan 0.000 0.448 111 E N 0.673 120.903 120.200 0.051 0.000 2.216 111 E HA 0.211 4.561 4.350 -0.000 0.000 0.192 111 E C 1.925 178.590 176.600 0.108 0.000 0.973 111 E CA 0.474 56.905 56.400 0.052 0.000 0.851 111 E CB -0.038 29.678 29.700 0.027 0.000 0.804 111 E HN 0.187 nan 8.360 nan 0.000 0.477 112 A N 1.969 124.882 122.820 0.156 0.000 1.917 112 A HA -0.210 4.110 4.320 -0.000 0.000 0.219 112 A C 2.201 179.855 177.584 0.118 0.000 1.182 112 A CA 1.305 53.513 52.037 0.284 0.000 0.633 112 A CB -0.640 18.624 19.000 0.440 0.000 0.819 112 A HN 0.250 nan 8.150 nan 0.000 0.448 113 L N -0.525 120.559 121.223 -0.232 0.000 1.971 113 L HA -0.175 4.165 4.340 -0.000 0.000 0.215 113 L C 2.229 178.993 176.870 -0.177 0.000 1.072 113 L CA 2.146 56.593 54.840 -0.655 0.000 0.758 113 L CB -0.812 40.927 42.059 -0.533 0.000 0.889 113 L HN 0.342 nan 8.230 nan 0.000 0.433 114 I N -1.226 119.332 120.570 -0.019 0.000 2.163 114 I HA -0.323 3.847 4.170 -0.000 0.000 0.243 114 I C 2.254 178.463 176.117 0.154 0.000 1.085 114 I CA 1.497 62.830 61.300 0.055 0.000 1.347 114 I CB -0.525 37.511 38.000 0.059 0.000 1.044 114 I HN 0.339 nan 8.210 nan 0.000 0.408 115 F N -0.864 119.131 119.950 0.075 0.000 2.365 115 F HA -0.222 4.305 4.527 -0.000 0.000 0.300 115 F C 2.224 178.176 175.800 0.252 0.000 1.090 115 F CA 1.156 59.259 58.000 0.172 0.000 1.408 115 F CB -0.448 38.672 39.000 0.200 0.000 1.060 115 F HN 0.225 nan 8.300 nan 0.000 0.534 116 Y N 0.458 120.793 120.300 0.058 0.000 2.269 116 Y HA -0.057 4.493 4.550 -0.000 0.000 0.294 116 Y C 2.188 178.101 175.900 0.022 0.000 1.120 116 Y CA 1.544 59.666 58.100 0.037 0.000 1.159 116 Y CB -0.643 37.881 38.460 0.106 0.000 1.024 116 Y HN -0.110 nan 8.280 nan 0.000 0.532 117 N N 0.972 119.712 118.700 0.066 0.000 2.120 117 N HA -0.188 4.552 4.740 -0.000 0.000 0.188 117 N C 1.722 177.201 175.510 -0.052 0.000 1.024 117 N CA 1.476 54.517 53.050 -0.014 0.000 0.852 117 N CB -0.368 38.136 38.487 0.029 0.000 1.003 117 N HN 0.379 nan 8.380 nan 0.000 0.424 118 K N 0.830 121.212 120.400 -0.031 0.000 2.020 118 K HA -0.036 4.284 4.320 -0.000 0.000 0.212 118 K C 2.054 178.687 176.600 0.056 0.000 1.050 118 K CA 1.097 57.357 56.287 -0.045 0.000 0.929 118 K CB -0.170 32.289 32.500 -0.069 0.000 0.714 118 K HN 0.097 nan 8.250 nan 0.000 0.443 119 I N 0.956 121.532 120.570 0.010 0.000 2.286 119 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 119 I C 1.932 178.068 176.117 0.032 0.000 1.115 119 I CA 0.610 61.900 61.300 -0.018 0.000 1.392 119 I CB -0.207 37.681 38.000 -0.187 0.000 1.065 119 I HN 0.203 nan 8.210 nan 0.000 0.418 120 I N 0.466 120.994 120.570 -0.069 0.000 2.202 120 I HA -0.265 3.905 4.170 -0.000 0.000 0.242 120 I C 2.212 178.376 176.117 0.077 0.000 1.091 120 I CA 1.545 62.844 61.300 -0.002 0.000 1.368 120 I CB -1.377 36.507 38.000 -0.193 0.000 1.058 120 I HN 0.258 nan 8.210 nan 0.000 0.410 121 D N 0.752 121.172 120.400 0.032 0.000 2.127 121 D HA -0.258 4.382 4.640 -0.000 0.000 0.190 121 D C 2.080 178.428 176.300 0.080 0.000 1.000 121 D CA 1.654 55.679 54.000 0.042 0.000 0.839 121 D CB -0.133 40.672 40.800 0.008 0.000 0.955 121 D HN 0.282 nan 8.370 nan 0.000 0.446 122 E N -0.113 120.152 120.200 0.108 0.000 2.077 122 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 122 E C 2.018 178.646 176.600 0.046 0.000 0.989 122 E CA 0.690 57.154 56.400 0.105 0.000 0.800 122 E CB -0.475 29.359 29.700 0.224 0.000 0.746 122 E HN 0.173 nan 8.360 nan 0.000 0.452 123 F N 0.927 120.895 119.950 0.029 0.000 2.091 123 F HA -0.194 4.333 4.527 -0.000 0.000 0.299 123 F C 2.169 178.005 175.800 0.060 0.000 1.103 123 F CA 1.664 59.679 58.000 0.025 0.000 1.228 123 F CB -0.282 38.713 39.000 -0.009 0.000 0.984 123 F HN 0.021 nan 8.300 nan 0.000 0.477 124 K N -0.119 120.420 120.400 0.231 0.000 2.025 124 K HA -0.176 4.144 4.320 -0.000 0.000 0.207 124 K C 2.088 178.751 176.600 0.104 0.000 1.049 124 K CA 1.323 57.689 56.287 0.132 0.000 0.933 124 K CB -0.240 32.303 32.500 0.071 0.000 0.714 124 K HN 0.078 nan 8.250 nan 0.000 0.438 125 K N 1.036 121.489 120.400 0.089 0.000 2.032 125 K HA -0.268 4.052 4.320 -0.000 0.000 0.218 125 K C 2.229 178.882 176.600 0.088 0.000 1.054 125 K CA 2.022 58.351 56.287 0.071 0.000 0.941 125 K CB -0.058 32.480 32.500 0.063 0.000 0.720 125 K HN 0.217 nan 8.250 nan 0.000 0.449 126 Q N -1.539 118.323 119.800 0.104 0.000 2.224 126 Q HA -0.154 4.186 4.340 -0.000 0.000 0.203 126 Q C 1.153 177.269 176.000 0.194 0.000 0.970 126 Q CA 1.075 56.941 55.803 0.106 0.000 0.865 126 Q CB 0.044 28.809 28.738 0.046 0.000 0.922 126 Q HN 0.317 nan 8.270 nan 0.000 0.445 127 Y N -0.083 120.258 120.300 0.067 0.000 2.698 127 Y HA 0.318 4.868 4.550 0.000 0.000 0.185 127 Y C 0.496 176.417 175.900 0.035 0.000 1.078 127 Y CA -0.774 57.359 58.100 0.055 0.000 1.571 127 Y CB 0.007 38.514 38.460 0.079 0.000 1.086 127 Y HN -0.158 nan 8.280 nan 0.000 0.487 128 N N 0.177 118.721 118.700 -0.261 0.000 2.592 128 N HA 0.111 4.851 4.740 -0.000 0.000 0.292 128 N C -0.090 175.334 175.510 -0.144 0.000 1.260 128 N CA -0.105 52.762 53.050 -0.304 0.000 0.910 128 N CB 1.607 39.742 38.487 -0.585 0.000 1.257 128 N HN 0.557 nan 8.380 nan 0.000 0.569 129 D N -0.786 119.546 120.400 -0.113 0.000 2.324 129 D HA -0.066 4.574 4.640 -0.000 0.000 0.212 129 D C 0.815 177.073 176.300 -0.070 0.000 0.984 129 D CA 0.599 54.564 54.000 -0.059 0.000 0.885 129 D CB 0.337 41.115 40.800 -0.038 0.000 0.996 129 D HN 0.647 nan 8.370 nan 0.000 0.505 130 D N 0.088 120.427 120.400 -0.102 0.000 2.289 130 D HA -0.102 4.538 4.640 -0.000 0.000 0.207 130 D C 1.453 177.694 176.300 -0.099 0.000 0.966 130 D CA 0.251 54.200 54.000 -0.086 0.000 0.868 130 D CB 0.019 40.771 40.800 -0.080 0.000 0.943 130 D HN 0.004 nan 8.370 nan 0.000 0.514 131 K N 0.210 120.508 120.400 -0.169 0.000 2.366 131 K HA 0.084 4.404 4.320 -0.000 0.000 0.198 131 K C 0.670 177.247 176.600 -0.038 0.000 1.044 131 K CA 0.098 56.291 56.287 -0.156 0.000 0.973 131 K CB 0.680 32.903 32.500 -0.463 0.000 0.767 131 K HN 0.299 nan 8.250 nan 0.000 0.475 132 I N 2.117 122.663 120.570 -0.040 0.000 2.307 132 I HA 0.186 4.356 4.170 -0.000 0.000 0.289 132 I C -0.182 175.905 176.117 -0.051 0.000 1.021 132 I CA -0.847 60.427 61.300 -0.043 0.000 1.224 132 I CB 1.027 39.013 38.000 -0.024 0.000 1.376 132 I HN -0.278 nan 8.210 nan 0.000 0.470 133 K N 6.571 126.934 120.400 -0.062 0.000 2.164 133 K HA 0.686 5.006 4.320 -0.000 0.000 0.258 133 K C -0.191 176.391 176.600 -0.030 0.000 0.951 133 K CA -0.431 55.833 56.287 -0.038 0.000 0.844 133 K CB 2.264 34.743 32.500 -0.034 0.000 1.099 133 K HN 0.620 nan 8.250 nan 0.000 0.435 134 I N -1.881 118.702 120.570 0.022 0.000 3.133 134 I HA 0.811 4.981 4.170 -0.000 0.000 0.311 134 I C 0.253 176.424 176.117 0.090 0.000 1.072 134 I CA -0.890 60.470 61.300 0.101 0.000 1.015 134 I CB 1.966 40.075 38.000 0.182 0.000 1.233 134 I HN 0.539 nan 8.210 nan 0.000 0.473 135 G N 1.068 109.944 108.800 0.128 0.000 2.890 135 G HA2 0.409 4.369 3.960 -0.000 0.000 0.189 135 G HA3 0.409 4.369 3.960 -0.000 0.000 0.189 135 G C -1.116 173.838 174.900 0.089 0.000 1.342 135 G CA -0.767 44.370 45.100 0.062 0.000 1.026 135 G HN 0.623 nan 8.290 nan 0.000 0.579 136 K N 0.499 120.929 120.400 0.049 0.000 2.389 136 K HA 0.274 4.594 4.320 -0.000 0.000 0.261 136 K C -1.176 175.460 176.600 0.060 0.000 1.014 136 K CA -0.593 55.740 56.287 0.078 0.000 0.920 136 K CB 1.101 33.637 32.500 0.059 0.000 1.149 136 K HN 0.327 nan 8.250 nan 0.000 0.444 137 F N 2.331 122.249 119.950 -0.053 0.000 2.578 137 F HA 0.086 4.613 4.527 -0.000 0.000 0.381 137 F C 1.344 177.108 175.800 -0.061 0.000 1.069 137 F CA 1.677 59.592 58.000 -0.143 0.000 1.231 137 F CB 0.517 39.397 39.000 -0.199 0.000 1.086 137 F HN 0.919 nan 8.300 nan 0.000 0.564 138 G N 3.778 112.169 108.800 -0.681 0.000 2.196 138 G HA2 -0.347 3.613 3.960 -0.000 0.000 0.268 138 G HA3 -0.347 3.613 3.960 -0.000 0.000 0.268 138 G C 0.226 175.076 174.900 -0.083 0.000 0.975 138 G CA 0.317 45.200 45.100 -0.362 0.000 0.648 138 G HN 0.714 nan 8.290 nan 0.000 0.538 139 N N -0.811 117.865 118.700 -0.039 0.000 2.476 139 N HA 0.412 5.152 4.740 -0.000 0.000 0.275 139 N C -0.209 175.322 175.510 0.035 0.000 1.190 139 N CA -0.536 52.534 53.050 0.033 0.000 0.977 139 N CB 0.943 39.465 38.487 0.058 0.000 1.200 139 N HN 0.216 nan 8.380 nan 0.000 0.515 140 Y N 1.139 121.431 120.300 -0.013 0.000 2.511 140 Y HA 0.182 4.732 4.550 -0.000 0.000 0.332 140 Y C -0.311 175.585 175.900 -0.005 0.000 1.177 140 Y CA 0.360 58.453 58.100 -0.011 0.000 1.422 140 Y CB 0.445 38.903 38.460 -0.004 0.000 1.271 140 Y HN 0.361 nan 8.280 nan 0.000 0.550 141 M N 4.815 123.920 119.600 -0.825 0.000 2.593 141 M HA 0.262 4.742 4.480 -0.000 0.000 0.290 141 M C -1.536 174.329 176.300 -0.724 0.000 1.244 141 M CA -0.877 54.113 55.300 -0.518 0.000 0.857 141 M CB 2.445 34.886 32.600 -0.264 0.000 1.738 141 M HN 0.747 nan 8.290 nan 0.000 0.461 142 N N 1.997 120.528 118.700 -0.281 0.000 2.491 142 N HA 0.610 5.350 4.740 -0.000 0.000 0.274 142 N C -2.003 173.473 175.510 -0.057 0.000 1.023 142 N CA -0.491 52.479 53.050 -0.132 0.000 0.902 142 N CB 1.086 39.612 38.487 0.064 0.000 1.267 142 N HN 0.630 nan 8.380 nan 0.000 0.503 143 I N 1.849 122.396 120.570 -0.040 0.000 2.437 143 I HA 0.269 4.439 4.170 -0.000 0.000 0.279 143 I C -0.602 175.525 176.117 0.017 0.000 1.028 143 I CA -0.927 60.368 61.300 -0.008 0.000 1.142 143 I CB 1.166 39.167 38.000 0.003 0.000 1.266 143 I HN 0.387 nan 8.210 nan 0.000 0.461 144 D N 6.502 126.909 120.400 0.013 0.000 2.382 144 D HA 0.143 4.783 4.640 -0.000 0.000 0.259 144 D C -0.183 176.128 176.300 0.018 0.000 1.224 144 D CA 0.353 54.363 54.000 0.016 0.000 0.894 144 D CB 2.018 42.825 40.800 0.012 0.000 1.127 144 D HN 0.118 nan 8.370 nan 0.000 0.487 145 V N 2.891 122.822 119.914 0.030 0.000 2.448 145 V HA 0.171 4.291 4.120 -0.000 0.000 0.295 145 V C 0.488 176.597 176.094 0.025 0.000 1.025 145 V CA -0.705 61.615 62.300 0.034 0.000 0.859 145 V CB 2.006 33.875 31.823 0.076 0.000 0.988 145 V HN 0.418 nan 8.190 nan 0.000 0.431 146 T N 4.534 119.096 114.554 0.014 0.000 2.997 146 T HA 0.203 4.553 4.350 -0.000 0.000 0.311 146 T C 0.350 175.057 174.700 0.013 0.000 1.079 146 T CA -0.284 61.821 62.100 0.009 0.000 0.982 146 T CB -0.615 68.253 68.868 0.000 0.000 1.032 146 T HN 0.521 nan 8.240 nan 0.000 0.581 147 N N 3.443 122.153 118.700 0.017 0.000 2.440 147 N HA 0.004 4.744 4.740 -0.000 0.000 0.265 147 N C -0.365 175.148 175.510 0.004 0.000 1.239 147 N CA 0.156 53.216 53.050 0.016 0.000 0.909 147 N CB 0.807 39.305 38.487 0.018 0.000 1.066 147 N HN 0.532 nan 8.380 nan 0.000 0.474 148 D N 1.959 122.356 120.400 -0.004 0.000 2.485 148 D HA 0.447 5.087 4.640 -0.000 0.000 0.229 148 D C 0.871 177.147 176.300 -0.041 0.000 1.101 148 D CA -0.206 53.786 54.000 -0.013 0.000 0.906 148 D CB -0.105 40.700 40.800 0.007 0.000 1.019 148 D HN 0.717 nan 8.370 nan 0.000 0.516 149 G N 4.113 112.894 108.800 -0.031 0.000 3.532 149 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.196 149 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.196 149 G C -1.848 173.044 174.900 -0.015 0.000 2.074 149 G CA -0.198 44.879 45.100 -0.038 0.000 1.323 149 G HN 0.572 nan 8.290 nan 0.000 0.439 150 P HA 0.738 nan 4.420 nan 0.000 0.278 150 P C -1.145 176.164 177.300 0.015 0.000 1.258 150 P CA -0.396 62.704 63.100 -0.001 0.000 0.811 150 P CB 2.104 33.807 31.700 0.006 0.000 1.063 151 V N 0.812 120.733 119.914 0.012 0.000 2.482 151 V HA 0.330 4.450 4.120 -0.000 0.000 0.295 151 V C -0.303 175.811 176.094 0.033 0.000 1.026 151 V CA -0.260 62.072 62.300 0.054 0.000 0.856 151 V CB 1.846 33.719 31.823 0.084 0.000 1.001 151 V HN 0.691 nan 8.190 nan 0.000 0.424 152 T N 6.391 120.968 114.554 0.039 0.000 2.809 152 T HA 0.602 4.952 4.350 -0.000 0.000 0.284 152 T C -0.514 174.210 174.700 0.039 0.000 0.992 152 T CA -0.334 61.791 62.100 0.041 0.000 0.957 152 T CB 1.077 69.964 68.868 0.033 0.000 0.942 152 T HN 0.254 nan 8.240 nan 0.000 0.439 153 I N 3.191 123.792 120.570 0.052 0.000 2.460 153 I HA 0.411 4.580 4.170 -0.000 0.000 0.298 153 I C -0.660 175.538 176.117 0.134 0.000 0.989 153 I CA -1.165 60.164 61.300 0.048 0.000 1.173 153 I CB 1.402 39.403 38.000 0.002 0.000 1.338 153 I HN 0.642 nan 8.210 nan 0.000 0.456 154 Y N 6.459 126.746 120.300 -0.022 0.000 2.331 154 Y HA 0.634 5.184 4.550 -0.000 0.000 0.334 154 Y C -0.848 175.056 175.900 0.007 0.000 0.960 154 Y CA -0.799 57.295 58.100 -0.009 0.000 1.130 154 Y CB 1.368 39.815 38.460 -0.022 0.000 1.164 154 Y HN 0.396 nan 8.280 nan 0.000 0.458 155 I N 5.772 125.996 120.570 -0.577 0.000 2.466 155 I HA 0.279 4.449 4.170 -0.000 0.000 0.289 155 I C -1.174 174.576 176.117 -0.611 0.000 1.026 155 I CA -0.617 60.436 61.300 -0.411 0.000 1.078 155 I CB 1.811 39.732 38.000 -0.132 0.000 1.249 155 I HN 0.489 nan 8.210 nan 0.000 0.429 156 D N 4.263 124.424 120.400 -0.398 0.000 2.454 156 D HA 0.116 4.756 4.640 -0.000 0.000 0.247 156 D C 1.286 177.581 176.300 -0.010 0.000 1.129 156 D CA -0.226 53.654 54.000 -0.200 0.000 0.877 156 D CB 1.580 42.319 40.800 -0.102 0.000 1.082 156 D HN 0.719 nan 8.370 nan 0.000 0.537 157 T N 0.523 115.116 114.554 0.066 0.000 2.802 157 T HA -0.249 4.101 4.350 -0.000 0.000 0.269 157 T C 1.429 176.174 174.700 0.074 0.000 1.062 157 T CA 1.296 63.432 62.100 0.060 0.000 1.133 157 T CB -0.509 68.445 68.868 0.144 0.000 0.852 157 T HN 0.554 nan 8.240 nan 0.000 0.485 158 H N 0.981 120.016 119.070 -0.057 0.000 2.495 158 H HA 0.013 4.569 4.556 -0.000 0.000 0.287 158 H C 0.781 176.074 175.328 -0.059 0.000 1.033 158 H CA 0.810 56.816 56.048 -0.069 0.000 1.307 158 H CB 0.063 29.785 29.762 -0.067 0.000 1.401 158 H HN 0.498 nan 8.280 nan 0.000 0.555 159 D N 0.875 121.319 120.400 0.072 0.000 2.400 159 D HA 0.111 4.751 4.640 -0.000 0.000 0.243 159 D C 0.231 176.506 176.300 -0.042 0.000 1.184 159 D CA 0.429 54.442 54.000 0.021 0.000 0.853 159 D CB 0.188 41.010 40.800 0.037 0.000 0.944 159 D HN 0.313 nan 8.370 nan 0.000 0.501 160 I N -0.332 120.179 120.570 -0.098 0.000 3.567 160 I HA 0.158 4.328 4.170 -0.000 0.000 0.302 160 I C 0.219 176.241 176.117 -0.159 0.000 1.158 160 I CA -0.958 60.233 61.300 -0.182 0.000 1.027 160 I CB 1.125 38.877 38.000 -0.414 0.000 1.363 160 I HN -0.288 nan 8.210 nan 0.000 0.480 161 N N 0.000 118.592 118.700 -0.180 0.000 1.763 161 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 161 N CA 0.000 52.971 53.050 -0.131 0.000 0.885 161 N CB 0.000 38.428 38.487 -0.098 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667