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 3kod_1_C DATA FIRST_RESID 1 DATA SEQUENCE MRVVIQRVKG AILSVRKEXX XXNEKELEII 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 0.000 176.426 176.300 0.209 0.000 1.140 1 M CA 0.000 55.529 55.300 0.381 0.000 0.988 1 M CB 0.000 32.805 32.600 0.342 0.000 1.302 2 R N 1.195 121.767 120.500 0.120 0.000 2.732 2 R HA 0.983 5.323 4.340 -0.001 0.000 0.278 2 R C -0.876 175.413 176.300 -0.020 0.000 0.976 2 R CA -0.911 55.136 56.100 -0.088 0.000 0.963 2 R CB 2.570 32.722 30.300 -0.247 0.000 1.150 2 R HN 0.956 nan 8.270 nan 0.000 0.478 3 V N 2.125 121.991 119.914 -0.080 0.000 3.007 3 V HA 0.481 4.601 4.120 -0.001 0.000 0.311 3 V C -1.356 174.788 176.094 0.085 0.000 1.120 3 V CA -0.692 61.625 62.300 0.028 0.000 0.980 3 V CB 2.562 34.402 31.823 0.030 0.000 1.033 3 V HN 0.449 nan 8.190 nan 0.000 0.429 4 V N 7.066 127.097 119.914 0.195 0.000 2.305 4 V HA 0.474 4.593 4.120 -0.001 0.000 0.275 4 V C -0.001 176.239 176.094 0.243 0.000 1.020 4 V CA -0.339 62.109 62.300 0.246 0.000 0.811 4 V CB 1.054 33.014 31.823 0.229 0.000 1.031 4 V HN 0.641 nan 8.190 nan 0.000 0.439 5 I N 4.320 124.971 120.570 0.136 0.000 2.474 5 I HA 0.400 4.570 4.170 -0.001 0.000 0.287 5 I C 0.128 176.298 176.117 0.087 0.000 1.048 5 I CA -0.038 61.315 61.300 0.087 0.000 1.383 5 I CB 0.885 38.907 38.000 0.037 0.000 1.412 5 I HN 0.548 nan 8.210 nan 0.000 0.531 6 Q N 5.678 125.523 119.800 0.075 0.000 2.274 6 Q HA 0.385 4.725 4.340 -0.001 0.000 0.268 6 Q C -0.803 175.194 176.000 -0.005 0.000 1.015 6 Q CA -0.875 54.959 55.803 0.052 0.000 0.775 6 Q CB 3.066 31.876 28.738 0.120 0.000 1.256 6 Q HN 0.514 nan 8.270 nan 0.000 0.442 7 R N 1.605 122.057 120.500 -0.081 0.000 2.442 7 R HA 0.349 4.689 4.340 -0.001 0.000 0.291 7 R C -0.499 175.771 176.300 -0.049 0.000 1.069 7 R CA -0.042 55.956 56.100 -0.170 0.000 1.022 7 R CB 0.564 30.618 30.300 -0.409 0.000 0.976 7 R HN 0.478 nan 8.270 nan 0.000 0.443 8 V N 1.517 121.455 119.914 0.040 0.000 2.760 8 V HA 0.342 4.462 4.120 -0.001 0.000 0.309 8 V C 0.279 176.417 176.094 0.073 0.000 1.077 8 V CA -0.913 61.417 62.300 0.049 0.000 0.910 8 V CB 2.281 34.124 31.823 0.034 0.000 1.008 8 V HN 0.790 nan 8.190 nan 0.000 0.424 9 K N 2.613 123.032 120.400 0.032 0.000 2.439 9 K HA 0.365 4.684 4.320 -0.001 0.000 0.197 9 K C 0.723 177.302 176.600 -0.035 0.000 1.041 9 K CA 1.088 57.373 56.287 -0.004 0.000 0.970 9 K CB 0.364 32.863 32.500 -0.000 0.000 0.773 9 K HN 1.265 nan 8.250 nan 0.000 0.479 10 G N -0.359 108.430 108.800 -0.019 0.000 2.361 10 G HA2 0.452 4.412 3.960 -0.001 0.000 0.299 10 G HA3 0.452 4.412 3.960 -0.001 0.000 0.299 10 G C -1.975 172.914 174.900 -0.018 0.000 1.544 10 G CA -0.379 44.703 45.100 -0.030 0.000 0.860 10 G HN 0.133 nan 8.290 nan 0.000 0.610 11 A N 0.082 122.885 122.820 -0.027 0.000 2.454 11 A HA 0.900 5.219 4.320 -0.001 0.000 0.302 11 A C -0.913 176.654 177.584 -0.029 0.000 1.079 11 A CA -0.676 51.346 52.037 -0.025 0.000 0.731 11 A CB 1.402 20.382 19.000 -0.034 0.000 1.299 11 A HN 1.009 nan 8.150 nan 0.000 0.413 12 I N 1.971 122.528 120.570 -0.023 0.000 2.448 12 I HA 0.298 4.468 4.170 -0.001 0.000 0.281 12 I C -0.761 175.341 176.117 -0.025 0.000 1.027 12 I CA -0.232 61.054 61.300 -0.022 0.000 1.111 12 I CB 1.547 39.538 38.000 -0.014 0.000 1.236 12 I HN 0.602 nan 8.210 nan 0.000 0.452 13 L N 7.188 128.392 121.223 -0.032 0.000 2.276 13 L HA 0.563 4.902 4.340 -0.001 0.000 0.286 13 L C -0.169 176.685 176.870 -0.027 0.000 1.061 13 L CA 0.251 55.067 54.840 -0.039 0.000 0.807 13 L CB 0.807 42.837 42.059 -0.049 0.000 1.177 13 L HN 0.708 nan 8.230 nan 0.000 0.429 14 S N 4.260 119.943 115.700 -0.028 0.000 2.541 14 S HA 0.719 5.189 4.470 -0.001 0.000 0.280 14 S C -0.511 174.089 174.600 0.001 0.000 1.112 14 S CA -0.780 57.417 58.200 -0.005 0.000 0.925 14 S CB 1.596 64.802 63.200 0.009 0.000 1.067 14 S HN 0.603 nan 8.310 nan 0.000 0.479 15 V N 0.080 120.010 119.914 0.027 0.000 3.193 15 V HA 0.689 4.808 4.120 -0.001 0.000 0.320 15 V C -0.220 175.934 176.094 0.101 0.000 1.112 15 V CA -1.454 60.884 62.300 0.064 0.000 1.026 15 V CB 0.986 32.841 31.823 0.052 0.000 1.128 15 V HN 0.927 nan 8.190 nan 0.000 0.452 16 R N 1.330 121.916 120.500 0.142 0.000 2.298 16 R HA 0.593 4.933 4.340 -0.001 0.000 0.310 16 R C 0.378 176.715 176.300 0.062 0.000 1.068 16 R CA 0.221 56.381 56.100 0.100 0.000 0.957 16 R CB 0.966 31.321 30.300 0.091 0.000 1.003 16 R HN 1.016 nan 8.270 nan 0.000 0.454 17 K N 1.895 122.321 120.400 0.043 0.000 2.488 17 K HA 0.599 4.918 4.320 -0.001 0.000 0.255 17 K C 0.426 177.039 176.600 0.023 0.000 1.036 17 K CA 0.232 56.538 56.287 0.031 0.000 0.990 17 K CB 0.047 32.562 32.500 0.025 0.000 1.304 17 K HN 0.704 nan 8.250 nan 0.000 0.505 24 E N 0.743 120.944 120.200 0.002 0.000 4.503 24 E HA 0.379 4.728 4.350 -0.001 0.000 0.581 24 E C 1.913 178.516 176.600 0.004 0.000 1.030 24 E CA 2.489 58.891 56.400 0.003 0.000 3.954 24 E CB -1.045 28.658 29.700 0.004 0.000 1.941 24 E HN 1.340 nan 8.360 nan 0.000 0.309 25 K N -1.838 118.566 120.400 0.006 0.000 2.311 25 K HA 0.574 4.893 4.320 -0.001 0.000 0.206 25 K C 2.078 178.685 176.600 0.011 0.000 1.056 25 K CA 3.057 59.349 56.287 0.009 0.000 1.051 25 K CB -0.970 31.536 32.500 0.010 0.000 1.299 25 K HN 1.775 nan 8.250 nan 0.000 0.461 26 E N -1.743 118.465 120.200 0.015 0.000 1.781 26 E HA 0.133 4.482 4.350 -0.001 0.000 0.247 26 E C 0.362 176.980 176.600 0.031 0.000 1.036 26 E CA 0.418 56.830 56.400 0.019 0.000 1.730 26 E CB -0.787 28.923 29.700 0.016 0.000 3.862 26 E HN 0.452 nan 8.360 nan 0.000 0.915 27 L N 1.863 123.108 121.223 0.037 0.000 2.343 27 L HA 0.707 5.046 4.340 -0.001 0.000 0.275 27 L C 0.166 177.056 176.870 0.034 0.000 1.056 27 L CA -0.299 54.570 54.840 0.049 0.000 0.804 27 L CB 1.623 43.717 42.059 0.059 0.000 1.203 27 L HN 0.774 nan 8.230 nan 0.000 0.440 28 E N 2.408 122.628 120.200 0.033 0.000 2.314 28 E HA 0.542 4.891 4.350 -0.001 0.000 0.272 28 E C -1.345 175.266 176.600 0.018 0.000 0.884 28 E CA -0.752 55.661 56.400 0.023 0.000 0.753 28 E CB 2.006 31.719 29.700 0.021 0.000 1.213 28 E HN 0.416 nan 8.360 nan 0.000 0.432 29 I N 4.604 125.180 120.570 0.011 0.000 2.365 29 I HA 0.241 4.410 4.170 -0.001 0.000 0.291 29 I C 0.774 176.892 176.117 0.002 0.000 1.004 29 I CA -0.460 60.843 61.300 0.004 0.000 1.311 29 I CB 1.037 39.038 38.000 0.000 0.000 1.401 29 I HN 0.755 nan 8.210 nan 0.000 0.491 30 I N 0.693 121.263 120.570 -0.001 0.000 4.471 30 I HA 0.359 4.529 4.170 -0.001 0.000 0.326 30 I C 0.278 176.391 176.117 -0.006 0.000 1.300 30 I CA 0.185 61.486 61.300 0.001 0.000 1.237 30 I CB 0.797 38.802 38.000 0.009 0.000 1.195 30 I HN 0.352 nan 8.210 nan 0.000 0.427 31 S N 0.532 116.223 115.700 -0.014 0.000 2.546 31 S HA 0.598 5.067 4.470 -0.001 0.000 0.274 31 S C -1.049 173.533 174.600 -0.031 0.000 1.121 31 S CA -0.498 57.687 58.200 -0.024 0.000 0.887 31 S CB 2.565 65.748 63.200 -0.028 0.000 1.094 31 S HN 0.343 nan 8.310 nan 0.000 0.474 32 E N 1.371 121.548 120.200 -0.037 0.000 2.366 32 E HA 0.646 4.995 4.350 -0.001 0.000 0.278 32 E C -1.429 175.141 176.600 -0.050 0.000 0.923 32 E CA -0.662 55.715 56.400 -0.039 0.000 0.761 32 E CB 1.966 31.648 29.700 -0.031 0.000 1.231 32 E HN 0.667 nan 8.360 nan 0.000 0.443 33 I N -0.852 119.687 120.570 -0.052 0.000 2.865 33 I HA 0.589 4.759 4.170 -0.001 0.000 0.302 33 I C -0.276 175.805 176.117 -0.061 0.000 1.140 33 I CA -0.896 60.369 61.300 -0.059 0.000 1.021 33 I CB 1.907 39.871 38.000 -0.060 0.000 1.233 33 I HN 0.253 nan 8.210 nan 0.000 0.427 34 K N 2.195 122.546 120.400 -0.082 0.000 3.736 34 K HA 0.334 4.654 4.320 -0.001 0.000 0.223 34 K C -0.009 176.495 176.600 -0.160 0.000 1.121 34 K CA -0.424 55.798 56.287 -0.108 0.000 1.731 34 K CB -0.276 32.154 32.500 -0.116 0.000 2.462 34 K HN 0.644 nan 8.250 nan 0.000 0.657 35 N N 1.010 119.517 118.700 -0.323 0.000 2.412 35 N HA 0.155 4.894 4.740 -0.001 0.000 0.254 35 N C 0.555 175.799 175.510 -0.443 0.000 1.232 35 N CA 0.880 53.617 53.050 -0.522 0.000 0.880 35 N CB 0.720 38.412 38.487 -1.324 0.000 1.076 35 N HN 0.629 nan 8.380 nan 0.000 0.458 36 G N 0.375 109.205 108.800 0.049 0.000 2.368 36 G HA2 0.198 4.158 3.960 -0.001 0.000 0.269 36 G HA3 0.198 4.158 3.960 -0.001 0.000 0.269 36 G C -1.725 173.455 174.900 0.466 0.000 1.291 36 G CA -0.782 44.512 45.100 0.323 0.000 0.903 36 G HN 0.379 nan 8.290 nan 0.000 0.483 37 L N 0.371 121.765 121.223 0.285 0.000 2.341 37 L HA 0.783 5.123 4.340 -0.001 0.000 0.267 37 L C -0.418 176.453 176.870 0.003 0.000 1.009 37 L CA -0.994 53.931 54.840 0.142 0.000 0.819 37 L CB 2.248 44.394 42.059 0.145 0.000 1.323 37 L HN 0.623 nan 8.230 nan 0.000 0.425 38 I N 0.982 121.524 120.570 -0.047 0.000 2.474 38 I HA 0.490 4.660 4.170 -0.001 0.000 0.294 38 I C -1.266 174.713 176.117 -0.231 0.000 1.005 38 I CA -0.279 60.906 61.300 -0.192 0.000 1.113 38 I CB 1.393 39.262 38.000 -0.218 0.000 1.289 38 I HN 0.620 nan 8.210 nan 0.000 0.436 39 C N 6.608 125.694 119.300 -0.357 0.000 2.364 39 C HA 0.459 4.919 4.460 -0.001 0.000 0.324 39 C C -0.545 174.257 174.990 -0.313 0.000 1.234 39 C CA -0.737 58.152 59.018 -0.215 0.000 1.417 39 C CB 0.416 28.086 27.740 -0.118 0.000 2.101 39 C HN 0.558 nan 8.230 nan 0.000 0.466 40 F N 2.913 122.871 119.950 0.013 0.000 2.309 40 F HA 0.391 4.917 4.527 -0.001 0.000 0.366 40 F C 0.438 176.263 175.800 0.042 0.000 1.104 40 F CA -0.307 57.700 58.000 0.011 0.000 1.179 40 F CB 0.454 39.443 39.000 -0.019 0.000 1.437 40 F HN 0.446 nan 8.300 nan 0.000 0.528 41 L N 3.331 124.668 121.223 0.189 0.000 2.295 41 L HA 0.477 4.816 4.340 -0.001 0.000 0.288 41 L C 0.574 177.603 176.870 0.266 0.000 1.079 41 L CA -0.345 54.627 54.840 0.220 0.000 0.830 41 L CB 0.345 42.561 42.059 0.263 0.000 1.200 41 L HN 0.651 nan 8.230 nan 0.000 0.438 42 G N 6.042 114.985 108.800 0.238 0.000 2.319 42 G HA2 0.519 4.479 3.960 -0.001 0.000 0.308 42 G HA3 0.519 4.479 3.960 -0.001 0.000 0.308 42 G C -0.550 174.724 174.900 0.623 0.000 1.117 42 G CA -0.448 44.855 45.100 0.337 0.000 0.903 42 G HN 0.568 nan 8.290 nan 0.000 0.436 43 I N 3.090 124.072 120.570 0.688 0.000 2.330 43 I HA 0.154 4.323 4.170 -0.001 0.000 0.286 43 I C 0.054 176.304 176.117 0.221 0.000 1.025 43 I CA -0.925 60.692 61.300 0.529 0.000 1.197 43 I CB 1.011 39.317 38.000 0.510 0.000 1.358 43 I HN 0.442 nan 8.210 nan 0.000 0.467 44 H N 6.166 125.166 119.070 -0.117 0.000 2.732 44 H HA 0.169 4.724 4.556 -0.001 0.000 0.351 44 H C 1.002 176.188 175.328 -0.237 0.000 1.090 44 H CA 0.466 56.176 56.048 -0.563 0.000 1.431 44 H CB 1.360 30.837 29.762 -0.475 0.000 1.447 44 H HN 0.679 nan 8.280 nan 0.000 0.582 45 K N 3.579 124.167 120.400 0.313 0.000 2.147 45 K HA -0.116 4.203 4.320 -0.001 0.000 0.205 45 K C 1.040 177.598 176.600 -0.070 0.000 1.049 45 K CA 1.737 58.069 56.287 0.075 0.000 0.936 45 K CB -0.348 32.198 32.500 0.078 0.000 0.722 45 K HN 0.737 nan 8.250 nan 0.000 0.446 46 N N 1.496 120.037 118.700 -0.266 0.000 2.327 46 N HA 0.056 4.795 4.740 -0.001 0.000 0.231 46 N C -1.028 174.380 175.510 -0.170 0.000 1.130 46 N CA -0.196 52.697 53.050 -0.261 0.000 0.845 46 N CB 0.342 38.641 38.487 -0.314 0.000 1.073 46 N HN 0.396 nan 8.380 nan 0.000 0.496 47 D N 1.415 121.765 120.400 -0.082 0.000 2.389 47 D HA 0.066 4.706 4.640 -0.001 0.000 0.247 47 D C 0.716 177.026 176.300 0.018 0.000 1.128 47 D CA 0.373 54.415 54.000 0.070 0.000 0.884 47 D CB 1.102 41.979 40.800 0.128 0.000 1.194 47 D HN 0.208 nan 8.370 nan 0.000 0.441 48 T N -0.652 113.980 114.554 0.130 0.000 2.895 48 T HA 0.091 4.440 4.350 -0.001 0.000 0.283 48 T C 1.199 176.136 174.700 0.395 0.000 1.014 48 T CA -1.010 61.207 62.100 0.194 0.000 1.037 48 T CB 1.172 70.110 68.868 0.118 0.000 1.006 48 T HN 0.533 nan 8.240 nan 0.000 0.468 49 W N 2.217 123.706 121.300 0.315 0.000 2.361 49 W HA -0.179 4.481 4.660 -0.001 0.000 0.270 49 W C 0.981 177.598 176.519 0.162 0.000 1.210 49 W CA 1.315 58.844 57.345 0.306 0.000 1.174 49 W CB -0.114 29.466 29.460 0.200 0.000 1.131 49 W HN 0.803 nan 8.180 nan 0.000 0.575 50 E N 1.065 121.379 120.200 0.191 0.000 2.058 50 E HA -0.223 4.126 4.350 -0.001 0.000 0.194 50 E C 1.377 177.984 176.600 0.011 0.000 0.997 50 E CA 2.175 58.609 56.400 0.057 0.000 0.801 50 E CB -0.732 29.011 29.700 0.071 0.000 0.746 50 E HN 0.419 nan 8.360 nan 0.000 0.450 51 D N 0.935 121.396 120.400 0.101 0.000 2.120 51 D HA -0.186 4.453 4.640 -0.001 0.000 0.191 51 D C 1.864 178.178 176.300 0.024 0.000 0.994 51 D CA 2.118 56.209 54.000 0.153 0.000 0.838 51 D CB -0.436 40.536 40.800 0.287 0.000 0.976 51 D HN 0.231 nan 8.370 nan 0.000 0.447 52 A N 0.018 122.788 122.820 -0.083 0.000 2.093 52 A HA -0.201 4.118 4.320 -0.001 0.000 0.222 52 A C 1.881 179.076 177.584 -0.649 0.000 1.162 52 A CA 1.133 52.900 52.037 -0.450 0.000 0.655 52 A CB -0.513 17.951 19.000 -0.893 0.000 0.805 52 A HN 0.127 nan 8.150 nan 0.000 0.461 53 L N -2.216 118.673 121.223 -0.556 0.000 2.034 53 L HA -0.050 4.290 4.340 -0.001 0.000 0.203 53 L C 2.303 179.073 176.870 -0.167 0.000 1.074 53 L CA 1.721 56.308 54.840 -0.420 0.000 0.748 53 L CB -1.701 40.192 42.059 -0.277 0.000 0.905 53 L HN 0.559 nan 8.230 nan 0.000 0.439 54 Y N 0.698 120.881 120.300 -0.194 0.000 2.053 54 Y HA -0.289 4.260 4.550 -0.001 0.000 0.277 54 Y C 2.576 178.409 175.900 -0.111 0.000 1.159 54 Y CA 1.281 59.311 58.100 -0.116 0.000 1.125 54 Y CB -0.540 37.881 38.460 -0.066 0.000 0.969 54 Y HN 0.041 nan 8.280 nan 0.000 0.492 55 I N 0.496 120.973 120.570 -0.156 0.000 2.109 55 I HA -0.423 3.747 4.170 -0.001 0.000 0.233 55 I C 2.647 178.665 176.117 -0.164 0.000 1.005 55 I CA 2.248 63.434 61.300 -0.188 0.000 1.294 55 I CB -1.676 36.276 38.000 -0.081 0.000 1.005 55 I HN 0.298 nan 8.210 nan 0.000 0.392 56 I N 0.015 120.400 120.570 -0.308 0.000 2.091 56 I HA -0.399 3.771 4.170 -0.001 0.000 0.240 56 I C 2.902 178.847 176.117 -0.287 0.000 1.046 56 I CA 2.011 62.935 61.300 -0.627 0.000 1.306 56 I CB -0.615 36.763 38.000 -1.036 0.000 1.018 56 I HN 0.312 nan 8.210 nan 0.000 0.404 57 R N 1.195 121.567 120.500 -0.214 0.000 2.094 57 R HA -0.269 4.071 4.340 -0.001 0.000 0.239 57 R C 2.651 178.929 176.300 -0.036 0.000 1.137 57 R CA 2.868 58.913 56.100 -0.092 0.000 0.943 57 R CB -0.392 29.892 30.300 -0.028 0.000 0.850 57 R HN 0.349 nan 8.270 nan 0.000 0.433 58 K N 0.407 120.763 120.400 -0.072 0.000 1.978 58 K HA -0.183 4.136 4.320 -0.001 0.000 0.214 58 K C 2.221 178.822 176.600 0.001 0.000 1.049 58 K CA 1.838 58.078 56.287 -0.078 0.000 0.939 58 K CB -1.589 30.756 32.500 -0.259 0.000 0.721 58 K HN 0.529 nan 8.250 nan 0.000 0.441 59 C N 0.579 119.905 119.300 0.042 0.000 2.336 59 C HA -0.190 4.270 4.460 -0.001 0.000 0.272 59 C C 2.728 177.820 174.990 0.170 0.000 1.160 59 C CA 1.328 60.426 59.018 0.133 0.000 1.783 59 C CB -1.286 26.606 27.740 0.254 0.000 2.050 59 C HN 0.635 nan 8.230 nan 0.000 0.443 60 L N 0.424 121.767 121.223 0.200 0.000 2.046 60 L HA -0.165 4.174 4.340 -0.001 0.000 0.208 60 L C 2.320 179.243 176.870 0.087 0.000 1.077 60 L CA 1.873 56.811 54.840 0.163 0.000 0.747 60 L CB -0.781 41.369 42.059 0.152 0.000 0.896 60 L HN 0.508 nan 8.230 nan 0.000 0.432 61 N N -0.396 118.341 118.700 0.062 0.000 2.135 61 N HA -0.015 4.725 4.740 -0.001 0.000 0.186 61 N C 0.490 176.042 175.510 0.069 0.000 1.027 61 N CA -0.019 53.058 53.050 0.045 0.000 0.849 61 N CB 0.055 38.560 38.487 0.030 0.000 1.002 61 N HN 0.098 nan 8.380 nan 0.000 0.425 62 L N 2.409 123.677 121.223 0.074 0.000 2.700 62 L HA -0.052 4.288 4.340 -0.001 0.000 0.276 62 L C 0.026 176.984 176.870 0.147 0.000 1.200 62 L CA 0.402 55.290 54.840 0.081 0.000 0.951 62 L CB 0.167 42.255 42.059 0.049 0.000 1.226 62 L HN 0.152 nan 8.230 nan 0.000 0.489 63 R N 4.981 125.570 120.500 0.148 0.000 2.210 63 R HA 0.298 4.637 4.340 -0.001 0.000 0.338 63 R C 0.396 176.874 176.300 0.297 0.000 1.062 63 R CA -0.112 56.117 56.100 0.214 0.000 0.902 63 R CB 0.748 31.150 30.300 0.169 0.000 1.050 63 R HN 0.646 nan 8.270 nan 0.000 0.461 64 L N 0.895 122.331 121.223 0.354 0.000 2.885 64 L HA 0.264 4.603 4.340 -0.001 0.000 0.251 64 L C 0.235 177.188 176.870 0.138 0.000 1.071 64 L CA -0.287 54.741 54.840 0.315 0.000 0.956 64 L CB 0.288 42.365 42.059 0.030 0.000 1.483 64 L HN 0.509 nan 8.230 nan 0.000 0.525 65 W N 2.705 124.065 121.300 0.100 0.000 2.311 65 W HA 0.152 4.811 4.660 -0.001 0.000 0.310 65 W C -0.188 176.295 176.519 -0.060 0.000 1.274 65 W CA -0.508 56.847 57.345 0.017 0.000 1.215 65 W CB 0.508 30.015 29.460 0.078 0.000 1.227 65 W HN 0.061 nan 8.180 nan 0.000 0.523 66 N N 3.387 122.091 118.700 0.007 0.000 2.423 66 N HA -0.107 4.633 4.740 -0.001 0.000 0.275 66 N C 0.015 175.544 175.510 0.032 0.000 1.283 66 N CA 0.395 53.402 53.050 -0.071 0.000 0.932 66 N CB -0.103 38.269 38.487 -0.193 0.000 1.185 66 N HN 0.270 nan 8.380 nan 0.000 0.483 67 N N 0.925 119.647 118.700 0.037 0.000 2.483 67 N HA 0.005 4.744 4.740 -0.001 0.000 0.264 67 N C -0.330 175.183 175.510 0.005 0.000 1.197 67 N CA -0.056 53.008 53.050 0.024 0.000 0.927 67 N CB 0.175 38.673 38.487 0.019 0.000 1.065 67 N HN 0.516 nan 8.380 nan 0.000 0.461 68 D N 1.974 122.377 120.400 0.005 0.000 2.950 68 D HA 0.264 4.903 4.640 -0.001 0.000 0.265 68 D C 1.258 177.556 176.300 -0.003 0.000 1.405 68 D CA 1.136 55.136 54.000 -0.000 0.000 0.998 68 D CB -1.583 39.218 40.800 0.001 0.000 1.154 68 D HN 1.095 nan 8.370 nan 0.000 0.586 69 N N -1.332 117.363 118.700 -0.008 0.000 2.196 69 N HA 0.185 4.924 4.740 -0.001 0.000 0.212 69 N C 1.298 176.804 175.510 -0.007 0.000 1.640 69 N CA 1.270 54.317 53.050 -0.006 0.000 3.713 69 N CB -1.446 37.041 38.487 -0.000 0.000 1.275 69 N HN 1.668 nan 8.380 nan 0.000 0.927 70 K N 1.361 121.760 120.400 -0.001 0.000 2.172 70 K HA 0.747 5.067 4.320 -0.001 0.000 0.276 70 K C 0.681 177.274 176.600 -0.012 0.000 1.013 70 K CA 0.587 56.879 56.287 0.008 0.000 0.913 70 K CB 0.692 33.208 32.500 0.026 0.000 1.055 70 K HN 1.844 nan 8.250 nan 0.000 0.461 71 T N -1.452 113.091 114.554 -0.019 0.000 2.918 71 T HA 0.373 4.722 4.350 -0.001 0.000 0.283 71 T C 0.149 174.856 174.700 0.011 0.000 1.001 71 T CA 0.223 62.249 62.100 -0.124 0.000 1.041 71 T CB -0.117 68.652 68.868 -0.164 0.000 1.028 71 T HN 0.937 nan 8.240 nan 0.000 0.511 72 W N 1.112 122.434 121.300 0.036 0.000 6.727 72 W HA -0.219 4.440 4.660 -0.001 0.000 0.393 72 W C 0.835 177.383 176.519 0.049 0.000 1.441 72 W CA 0.774 58.141 57.345 0.036 0.000 1.098 72 W CB -1.819 27.652 29.460 0.018 0.000 2.583 72 W HN 0.945 nan 8.180 nan 0.000 1.634 73 D N 0.061 120.576 120.400 0.192 0.000 2.214 73 D HA 0.087 4.727 4.640 -0.001 0.000 0.217 73 D C 1.624 178.007 176.300 0.138 0.000 0.973 73 D CA 2.114 56.198 54.000 0.140 0.000 0.880 73 D CB 0.122 40.971 40.800 0.081 0.000 1.031 73 D HN 0.064 nan 8.370 nan 0.000 0.468 74 K N -0.424 120.065 120.400 0.148 0.000 2.139 74 K HA 0.619 4.939 4.320 -0.001 0.000 0.243 74 K C -0.015 176.714 176.600 0.216 0.000 0.983 74 K CA -0.445 55.914 56.287 0.120 0.000 0.890 74 K CB 0.514 33.038 32.500 0.040 0.000 1.090 74 K HN 0.533 nan 8.250 nan 0.000 0.445 75 N N -1.655 117.123 118.700 0.131 0.000 2.701 75 N HA 0.308 5.048 4.740 -0.001 0.000 0.290 75 N C 0.877 176.408 175.510 0.035 0.000 1.338 75 N CA -0.063 53.110 53.050 0.205 0.000 0.799 75 N CB 0.880 39.457 38.487 0.150 0.000 1.491 75 N HN 0.170 nan 8.380 nan 0.000 0.540 76 V N -0.619 119.380 119.914 0.142 0.000 2.252 76 V HA -0.196 3.924 4.120 -0.001 0.000 0.249 76 V C 2.916 178.939 176.094 -0.119 0.000 1.056 76 V CA 3.082 65.388 62.300 0.010 0.000 1.022 76 V CB -2.050 29.919 31.823 0.245 0.000 0.641 76 V HN 0.904 nan 8.190 nan 0.000 0.445 77 K N 0.384 120.688 120.400 -0.161 0.000 2.009 77 K HA -0.296 4.024 4.320 -0.001 0.000 0.210 77 K C 1.808 178.234 176.600 -0.290 0.000 1.049 77 K CA 2.110 58.154 56.287 -0.406 0.000 0.929 77 K CB -1.363 30.882 32.500 -0.424 0.000 0.714 77 K HN 0.609 nan 8.250 nan 0.000 0.440 78 D N 0.355 120.622 120.400 -0.221 0.000 2.157 78 D HA -0.163 4.477 4.640 -0.001 0.000 0.191 78 D C 1.673 177.799 176.300 -0.290 0.000 1.004 78 D CA 1.515 55.391 54.000 -0.207 0.000 0.854 78 D CB -0.190 40.514 40.800 -0.159 0.000 0.936 78 D HN 0.393 nan 8.370 nan 0.000 0.446 79 L N -0.531 120.408 121.223 -0.474 0.000 2.592 79 L HA 0.059 4.399 4.340 -0.001 0.000 0.227 79 L C 0.114 176.597 176.870 -0.646 0.000 1.127 79 L CA -0.019 54.339 54.840 -0.805 0.000 0.884 79 L CB -0.038 41.025 42.059 -1.659 0.000 1.065 79 L HN 0.002 nan 8.230 nan 0.000 0.457 80 N N -0.679 117.868 118.700 -0.255 0.000 2.758 80 N HA -0.239 4.501 4.740 -0.001 0.000 0.248 80 N C -1.094 174.528 175.510 0.186 0.000 1.076 80 N CA 0.531 53.597 53.050 0.026 0.000 0.696 80 N CB -1.028 37.458 38.487 -0.001 0.000 0.979 80 N HN 0.109 nan 8.380 nan 0.000 0.550 81 Y N 0.354 120.621 120.300 -0.055 0.000 2.457 81 Y HA 0.488 5.038 4.550 -0.001 0.000 0.333 81 Y C 1.210 177.109 175.900 -0.001 0.000 1.119 81 Y CA -1.174 56.849 58.100 -0.129 0.000 1.143 81 Y CB 1.010 39.213 38.460 -0.428 0.000 1.230 81 Y HN 0.077 nan 8.280 nan 0.000 0.469 82 E N 1.348 121.612 120.200 0.107 0.000 2.254 82 E HA 0.628 4.977 4.350 -0.001 0.000 0.261 82 E C -1.367 175.246 176.600 0.023 0.000 1.051 82 E CA -0.810 55.597 56.400 0.012 0.000 0.902 82 E CB 1.378 31.046 29.700 -0.054 0.000 1.168 82 E HN 0.262 nan 8.360 nan 0.000 0.423 83 L N 0.943 122.126 121.223 -0.067 0.000 2.354 83 L HA 0.494 4.833 4.340 -0.001 0.000 0.264 83 L C -1.310 175.455 176.870 -0.176 0.000 1.008 83 L CA -0.692 54.079 54.840 -0.115 0.000 0.819 83 L CB 1.443 43.384 42.059 -0.196 0.000 1.339 83 L HN 0.318 nan 8.230 nan 0.000 0.420 84 L N 3.019 124.125 121.223 -0.195 0.000 2.406 84 L HA 0.682 5.022 4.340 -0.001 0.000 0.272 84 L C -1.433 175.285 176.870 -0.254 0.000 0.980 84 L CA -0.158 54.563 54.840 -0.199 0.000 0.831 84 L CB 1.497 43.451 42.059 -0.174 0.000 1.253 84 L HN 0.303 nan 8.230 nan 0.000 0.406 85 I N 6.192 126.640 120.570 -0.202 0.000 2.418 85 I HA 0.576 4.746 4.170 -0.001 0.000 0.287 85 I C -0.824 175.332 176.117 0.066 0.000 1.008 85 I CA -0.704 60.502 61.300 -0.157 0.000 1.104 85 I CB 1.806 39.637 38.000 -0.282 0.000 1.264 85 I HN 0.245 nan 8.210 nan 0.000 0.438 86 V N 3.755 123.713 119.914 0.073 0.000 2.567 86 V HA 0.241 4.360 4.120 -0.001 0.000 0.298 86 V C 0.355 176.514 176.094 0.107 0.000 1.047 86 V CA -0.793 61.540 62.300 0.056 0.000 0.880 86 V CB 1.742 33.463 31.823 -0.170 0.000 1.009 86 V HN 0.851 nan 8.190 nan 0.000 0.429 87 S N 4.555 120.258 115.700 0.007 0.000 2.571 87 S HA 0.064 4.534 4.470 -0.001 0.000 0.297 87 S C 0.098 174.670 174.600 -0.047 0.000 1.234 87 S CA 0.111 58.285 58.200 -0.043 0.000 1.120 87 S CB 0.066 62.959 63.200 -0.511 0.000 0.923 87 S HN 0.677 nan 8.310 nan 0.000 0.504 88 Q N 4.951 124.803 119.800 0.088 0.000 2.644 88 Q HA 0.175 4.515 4.340 -0.001 0.000 0.245 88 Q C 0.370 176.408 176.000 0.064 0.000 1.064 88 Q CA -0.355 55.458 55.803 0.017 0.000 0.860 88 Q CB 0.544 29.359 28.738 0.128 0.000 1.145 88 Q HN 0.964 nan 8.270 nan 0.000 0.515 89 F N 0.241 120.214 119.950 0.039 0.000 2.451 89 F HA -0.064 4.463 4.527 -0.001 0.000 0.299 89 F C 1.649 177.549 175.800 0.167 0.000 1.101 89 F CA 1.158 59.229 58.000 0.118 0.000 1.436 89 F CB -0.591 38.408 39.000 -0.002 0.000 1.074 89 F HN 0.222 nan 8.300 nan 0.000 0.553 90 T N -1.502 112.884 114.554 -0.280 0.000 3.035 90 T HA -0.001 4.348 4.350 -0.001 0.000 0.268 90 T C 1.837 176.679 174.700 0.236 0.000 1.109 90 T CA 0.914 63.027 62.100 0.022 0.000 1.119 90 T CB -0.910 67.796 68.868 -0.269 0.000 0.900 90 T HN 0.493 nan 8.240 nan 0.000 0.503 91 L N -0.593 120.650 121.223 0.034 0.000 2.189 91 L HA 0.013 4.353 4.340 -0.001 0.000 0.214 91 L C 1.273 177.996 176.870 -0.246 0.000 1.097 91 L CA 1.214 55.962 54.840 -0.152 0.000 0.764 91 L CB -0.587 41.293 42.059 -0.299 0.000 0.900 91 L HN 0.266 nan 8.230 nan 0.000 0.436 92 F N 0.047 120.098 119.950 0.169 0.000 2.713 92 F HA 0.243 4.770 4.527 -0.001 0.000 0.294 92 F C 1.512 177.272 175.800 -0.066 0.000 1.152 92 F CA -0.663 57.373 58.000 0.060 0.000 1.385 92 F CB -0.579 38.446 39.000 0.042 0.000 0.981 92 F HN -0.145 nan 8.300 nan 0.000 0.514 93 G N 0.934 109.692 108.800 -0.069 0.000 2.343 93 G HA2 0.066 4.026 3.960 -0.001 0.000 0.254 93 G HA3 0.066 4.026 3.960 -0.001 0.000 0.254 93 G C -0.330 174.376 174.900 -0.323 0.000 1.277 93 G CA -0.391 44.336 45.100 -0.622 0.000 0.909 93 G HN 0.352 nan 8.290 nan 0.000 0.502 94 N N 0.573 119.059 118.700 -0.356 0.000 2.426 94 N HA 0.345 5.084 4.740 -0.001 0.000 0.275 94 N C 1.222 176.616 175.510 -0.194 0.000 1.019 94 N CA -0.063 52.870 53.050 -0.196 0.000 0.941 94 N CB 1.396 39.803 38.487 -0.133 0.000 1.123 94 N HN 0.259 nan 8.380 nan 0.000 0.486 95 T N 0.840 115.316 114.554 -0.130 0.000 3.018 95 T HA 0.100 4.450 4.350 -0.001 0.000 0.246 95 T C 1.342 176.000 174.700 -0.071 0.000 1.026 95 T CA 0.125 62.162 62.100 -0.106 0.000 1.081 95 T CB -0.125 68.686 68.868 -0.095 0.000 0.970 95 T HN 0.390 nan 8.240 nan 0.000 0.475 96 K N 2.267 122.633 120.400 -0.056 0.000 2.163 96 K HA -0.174 4.145 4.320 -0.001 0.000 0.210 96 K C 2.631 179.213 176.600 -0.030 0.000 1.048 96 K CA 2.267 58.533 56.287 -0.035 0.000 0.928 96 K CB -0.828 31.657 32.500 -0.024 0.000 0.716 96 K HN 0.576 nan 8.250 nan 0.000 0.459 97 K N 0.988 121.366 120.400 -0.038 0.000 1.981 97 K HA -0.079 4.241 4.320 -0.001 0.000 0.228 97 K C 1.330 177.916 176.600 -0.024 0.000 1.050 97 K CA 1.995 58.265 56.287 -0.028 0.000 1.001 97 K CB -1.360 31.112 32.500 -0.047 0.000 0.738 97 K HN 0.514 nan 8.250 nan 0.000 0.447 98 G N -2.500 106.280 108.800 -0.033 0.000 2.500 98 G HA2 0.301 4.260 3.960 -0.001 0.000 0.299 98 G HA3 0.301 4.260 3.960 -0.001 0.000 0.299 98 G C -0.492 174.391 174.900 -0.029 0.000 1.242 98 G CA 0.189 45.275 45.100 -0.024 0.000 0.859 98 G HN 0.258 nan 8.290 nan 0.000 0.481 99 N N 1.084 119.773 118.700 -0.018 0.000 2.575 99 N HA 0.242 4.982 4.740 -0.001 0.000 0.192 99 N C 0.514 176.016 175.510 -0.012 0.000 1.200 99 N CA 1.133 54.173 53.050 -0.016 0.000 0.897 99 N CB 0.186 38.668 38.487 -0.010 0.000 0.990 99 N HN 0.828 nan 8.380 nan 0.000 0.449 100 K N 1.301 121.691 120.400 -0.017 0.000 2.397 100 K HA 0.516 4.835 4.320 -0.001 0.000 0.253 100 K C -2.898 173.668 176.600 -0.057 0.000 0.932 100 K CA -1.637 54.645 56.287 -0.009 0.000 0.795 100 K CB 1.547 34.055 32.500 0.013 0.000 1.159 100 K HN -0.090 nan 8.250 nan 0.000 0.424 101 P HA 0.602 nan 4.420 nan 0.000 0.292 101 P C -0.771 176.227 177.300 -0.504 0.000 1.283 101 P CA -0.046 62.878 63.100 -0.293 0.000 0.835 101 P CB 1.336 32.855 31.700 -0.303 0.000 1.017 102 D N 0.916 120.921 120.400 -0.657 0.000 2.342 102 D HA 0.548 5.187 4.640 -0.001 0.000 0.243 102 D C -0.696 175.077 176.300 -0.879 0.000 1.019 102 D CA -0.502 53.071 54.000 -0.712 0.000 0.864 102 D CB 0.867 41.261 40.800 -0.678 0.000 1.315 102 D HN 0.350 nan 8.370 nan 0.000 0.468 103 F N -0.561 119.228 119.950 -0.268 0.000 2.814 103 F HA 0.213 4.740 4.527 -0.001 0.000 0.326 103 F C 1.590 177.354 175.800 -0.059 0.000 1.159 103 F CA -0.307 57.661 58.000 -0.054 0.000 1.234 103 F CB 0.062 39.125 39.000 0.104 0.000 1.016 103 F HN 0.609 nan 8.300 nan 0.000 0.510 104 H N -0.414 118.723 119.070 0.112 0.000 2.541 104 H HA -0.087 4.468 4.556 -0.001 0.000 0.289 104 H C 1.240 176.579 175.328 0.018 0.000 1.054 104 H CA 0.803 56.886 56.048 0.058 0.000 1.250 104 H CB 0.246 30.029 29.762 0.035 0.000 1.369 104 H HN 0.196 nan 8.280 nan 0.000 0.578 105 L N -0.374 120.876 121.223 0.045 0.000 2.766 105 L HA 0.331 4.671 4.340 -0.001 0.000 0.242 105 L C 0.748 177.347 176.870 -0.452 0.000 1.136 105 L CA -0.060 54.702 54.840 -0.130 0.000 0.933 105 L CB 0.295 42.230 42.059 -0.206 0.000 1.241 105 L HN 0.088 nan 8.230 nan 0.000 0.522 106 A N 0.203 122.868 122.820 -0.259 0.000 2.289 106 A HA 0.592 4.912 4.320 -0.001 0.000 0.298 106 A C 0.717 178.264 177.584 -0.063 0.000 1.208 106 A CA -0.246 51.624 52.037 -0.279 0.000 0.845 106 A CB -0.028 19.045 19.000 0.122 0.000 1.125 106 A HN 0.226 nan 8.150 nan 0.000 0.517 107 K N 1.528 121.904 120.400 -0.039 0.000 2.569 107 K HA 0.405 4.724 4.320 -0.001 0.000 0.280 107 K C 0.441 177.064 176.600 0.038 0.000 0.984 107 K CA 0.822 57.118 56.287 0.014 0.000 1.064 107 K CB -1.049 31.458 32.500 0.012 0.000 0.866 107 K HN 1.692 nan 8.250 nan 0.000 0.492 108 E N 3.772 123.984 120.200 0.020 0.000 2.413 108 E HA 0.247 4.597 4.350 -0.001 0.000 0.263 108 E C -1.257 175.367 176.600 0.040 0.000 1.015 108 E CA -0.853 55.553 56.400 0.011 0.000 0.916 108 E CB -0.427 29.275 29.700 0.004 0.000 0.947 108 E HN 0.619 nan 8.360 nan 0.000 0.440 109 P HA -0.299 nan 4.420 nan 0.000 0.219 109 P C 0.873 178.216 177.300 0.071 0.000 1.161 109 P CA 2.116 65.275 63.100 0.098 0.000 0.909 109 P CB 0.097 31.814 31.700 0.028 0.000 0.793 110 N N -1.170 117.541 118.700 0.018 0.000 2.223 110 N HA -0.154 4.586 4.740 -0.001 0.000 0.185 110 N C 1.693 177.185 175.510 -0.031 0.000 1.016 110 N CA 0.777 53.817 53.050 -0.016 0.000 0.863 110 N CB -0.175 38.307 38.487 -0.008 0.000 0.983 110 N HN 0.360 nan 8.380 nan 0.000 0.429 111 E N 0.320 120.521 120.200 0.001 0.000 2.251 111 E HA 0.097 4.447 4.350 -0.001 0.000 0.194 111 E C 1.924 178.559 176.600 0.058 0.000 0.964 111 E CA 0.014 56.423 56.400 0.015 0.000 0.868 111 E CB 0.174 29.876 29.700 0.005 0.000 0.828 111 E HN 0.261 nan 8.360 nan 0.000 0.481 112 A N 1.764 124.642 122.820 0.097 0.000 1.902 112 A HA -0.167 4.153 4.320 -0.001 0.000 0.217 112 A C 2.200 179.881 177.584 0.162 0.000 1.181 112 A CA 1.043 53.217 52.037 0.229 0.000 0.623 112 A CB -0.580 18.623 19.000 0.338 0.000 0.818 112 A HN 0.260 nan 8.150 nan 0.000 0.443 113 L N 0.303 121.391 121.223 -0.224 0.000 2.051 113 L HA -0.215 4.124 4.340 -0.001 0.000 0.214 113 L C 2.097 178.807 176.870 -0.266 0.000 1.076 113 L CA 2.186 56.506 54.840 -0.867 0.000 0.758 113 L CB -0.622 40.906 42.059 -0.886 0.000 0.890 113 L HN 0.449 nan 8.230 nan 0.000 0.433 114 I N -1.541 119.004 120.570 -0.042 0.000 2.163 114 I HA -0.283 3.887 4.170 -0.001 0.000 0.240 114 I C 2.383 178.645 176.117 0.240 0.000 1.081 114 I CA 1.750 63.100 61.300 0.084 0.000 1.353 114 I CB -0.639 37.413 38.000 0.086 0.000 1.054 114 I HN 0.243 nan 8.210 nan 0.000 0.407 115 F N 0.778 120.812 119.950 0.140 0.000 2.025 115 F HA -0.402 4.124 4.527 -0.001 0.000 0.297 115 F C 2.756 178.742 175.800 0.311 0.000 1.132 115 F CA 2.076 60.221 58.000 0.241 0.000 1.191 115 F CB -0.451 38.699 39.000 0.251 0.000 0.963 115 F HN 0.027 nan 8.300 nan 0.000 0.481 116 Y N 1.591 122.058 120.300 0.280 0.000 2.069 116 Y HA -0.396 4.153 4.550 -0.001 0.000 0.278 116 Y C 2.386 178.373 175.900 0.145 0.000 1.175 116 Y CA 2.306 60.537 58.100 0.219 0.000 1.134 116 Y CB -0.981 37.694 38.460 0.358 0.000 0.965 116 Y HN 0.094 nan 8.280 nan 0.000 0.498 117 N N 0.572 119.473 118.700 0.336 0.000 2.137 117 N HA -0.198 4.542 4.740 -0.001 0.000 0.190 117 N C 1.700 177.266 175.510 0.092 0.000 1.017 117 N CA 1.812 54.971 53.050 0.183 0.000 0.859 117 N CB -0.271 38.306 38.487 0.150 0.000 1.002 117 N HN 0.529 nan 8.380 nan 0.000 0.428 118 K N 0.790 121.256 120.400 0.110 0.000 2.002 118 K HA -0.050 4.269 4.320 -0.001 0.000 0.209 118 K C 2.228 178.931 176.600 0.171 0.000 1.048 118 K CA 0.884 57.243 56.287 0.120 0.000 0.930 118 K CB -0.286 32.304 32.500 0.150 0.000 0.714 118 K HN 0.169 nan 8.250 nan 0.000 0.438 119 I N 1.488 122.099 120.570 0.068 0.000 2.208 119 I HA -0.303 3.866 4.170 -0.001 0.000 0.245 119 I C 2.185 178.339 176.117 0.062 0.000 1.097 119 I CA 0.940 62.214 61.300 -0.043 0.000 1.363 119 I CB -0.377 37.533 38.000 -0.149 0.000 1.051 119 I HN 0.113 nan 8.210 nan 0.000 0.413 120 I N 0.793 121.362 120.570 -0.002 0.000 2.264 120 I HA -0.287 3.882 4.170 -0.001 0.000 0.248 120 I C 2.007 178.184 176.117 0.100 0.000 1.111 120 I CA 1.778 63.092 61.300 0.022 0.000 1.382 120 I CB -1.462 36.466 38.000 -0.119 0.000 1.060 120 I HN 0.259 nan 8.210 nan 0.000 0.418 121 D N 0.263 120.712 120.400 0.081 0.000 2.183 121 D HA -0.155 4.484 4.640 -0.001 0.000 0.203 121 D C 1.933 178.293 176.300 0.100 0.000 0.969 121 D CA 0.705 54.754 54.000 0.081 0.000 0.842 121 D CB -0.113 40.723 40.800 0.060 0.000 0.957 121 D HN 0.239 nan 8.370 nan 0.000 0.484 122 E N -1.143 119.125 120.200 0.113 0.000 2.445 122 E HA 0.074 4.423 4.350 -0.001 0.000 0.189 122 E C 0.614 177.165 176.600 -0.082 0.000 1.069 122 E CA 0.085 56.526 56.400 0.068 0.000 0.871 122 E CB -0.239 29.577 29.700 0.193 0.000 0.991 122 E HN 0.143 nan 8.360 nan 0.000 0.481 123 F N 0.062 120.018 119.950 0.009 0.000 2.399 123 F HA 0.237 4.763 4.527 -0.001 0.000 0.282 123 F C 1.762 177.595 175.800 0.055 0.000 1.027 123 F CA 0.531 58.538 58.000 0.013 0.000 1.333 123 F CB 0.129 39.111 39.000 -0.030 0.000 1.132 123 F HN -0.064 nan 8.300 nan 0.000 0.590 124 K N 0.357 120.897 120.400 0.234 0.000 2.063 124 K HA -0.197 4.122 4.320 -0.001 0.000 0.208 124 K C 1.958 178.639 176.600 0.135 0.000 1.048 124 K CA 1.384 57.756 56.287 0.142 0.000 0.928 124 K CB -0.205 32.341 32.500 0.077 0.000 0.713 124 K HN 0.067 nan 8.250 nan 0.000 0.442 125 K N 1.019 121.485 120.400 0.110 0.000 2.209 125 K HA -0.159 4.160 4.320 -0.001 0.000 0.204 125 K C 1.563 178.214 176.600 0.085 0.000 1.048 125 K CA 1.315 57.652 56.287 0.084 0.000 0.940 125 K CB 0.170 32.712 32.500 0.069 0.000 0.729 125 K HN 0.244 nan 8.250 nan 0.000 0.451 126 Q N -1.644 118.217 119.800 0.103 0.000 2.282 126 Q HA -0.002 4.338 4.340 -0.001 0.000 0.206 126 Q C 0.149 176.238 176.000 0.148 0.000 0.878 126 Q CA 0.046 55.901 55.803 0.087 0.000 0.944 126 Q CB 0.581 29.337 28.738 0.029 0.000 1.100 126 Q HN 0.230 nan 8.270 nan 0.000 0.509 127 Y N 0.461 120.798 120.300 0.062 0.000 2.898 127 Y HA 0.208 4.757 4.550 -0.001 0.000 0.123 127 Y C -0.816 175.107 175.900 0.038 0.000 0.900 127 Y CA 0.413 58.546 58.100 0.055 0.000 1.879 127 Y CB 0.650 39.158 38.460 0.080 0.000 1.237 127 Y HN 0.160 nan 8.280 nan 0.000 0.256 128 N N -0.443 118.416 118.700 0.265 0.000 3.348 128 N HA 0.105 4.844 4.740 -0.001 0.000 0.233 128 N C -0.736 174.750 175.510 -0.040 0.000 1.440 128 N CA 0.182 53.281 53.050 0.082 0.000 0.887 128 N CB -0.075 38.460 38.487 0.080 0.000 1.410 128 N HN 0.230 nan 8.380 nan 0.000 0.502 129 D N -0.877 119.506 120.400 -0.028 0.000 2.312 129 D HA -0.105 4.534 4.640 -0.001 0.000 0.211 129 D C 0.652 176.895 176.300 -0.095 0.000 0.964 129 D CA 1.078 55.050 54.000 -0.046 0.000 0.877 129 D CB -0.112 40.678 40.800 -0.016 0.000 0.924 129 D HN 0.692 nan 8.370 nan 0.000 0.515 130 D N -0.096 120.231 120.400 -0.121 0.000 2.149 130 D HA -0.076 4.563 4.640 -0.001 0.000 0.201 130 D C 1.050 177.219 176.300 -0.219 0.000 0.972 130 D CA 0.953 54.872 54.000 -0.135 0.000 0.835 130 D CB 0.223 40.963 40.800 -0.100 0.000 0.966 130 D HN -0.037 nan 8.370 nan 0.000 0.476 131 K N 0.130 120.285 120.400 -0.408 0.000 2.576 131 K HA 0.197 4.516 4.320 -0.001 0.000 0.209 131 K C -0.422 175.909 176.600 -0.449 0.000 1.049 131 K CA -0.187 55.772 56.287 -0.547 0.000 1.140 131 K CB 1.549 33.404 32.500 -1.073 0.000 0.871 131 K HN 0.228 nan 8.250 nan 0.000 0.479 132 I N 1.419 121.818 120.570 -0.285 0.000 2.466 132 I HA 0.305 4.474 4.170 -0.001 0.000 0.289 132 I C 0.223 176.248 176.117 -0.153 0.000 1.026 132 I CA -0.646 60.527 61.300 -0.212 0.000 1.078 132 I CB 1.445 39.344 38.000 -0.168 0.000 1.249 132 I HN -0.077 nan 8.210 nan 0.000 0.429 133 K N 6.181 126.494 120.400 -0.144 0.000 2.306 133 K HA 1.003 5.323 4.320 -0.001 0.000 0.236 133 K C -0.631 175.922 176.600 -0.079 0.000 1.013 133 K CA -0.519 55.712 56.287 -0.093 0.000 0.857 133 K CB 2.703 35.156 32.500 -0.078 0.000 1.214 133 K HN 0.727 nan 8.250 nan 0.000 0.449 134 I N -3.173 117.387 120.570 -0.018 0.000 3.600 134 I HA 0.937 5.107 4.170 -0.001 0.000 0.302 134 I C 0.387 176.538 176.117 0.057 0.000 1.175 134 I CA -1.429 59.905 61.300 0.057 0.000 1.059 134 I CB 1.846 39.941 38.000 0.160 0.000 1.359 134 I HN 0.823 nan 8.210 nan 0.000 0.468 135 G N -0.370 108.494 108.800 0.108 0.000 2.687 135 G HA2 0.587 4.547 3.960 -0.001 0.000 0.291 135 G HA3 0.587 4.547 3.960 -0.001 0.000 0.291 135 G C -1.376 173.565 174.900 0.070 0.000 1.420 135 G CA -0.320 44.811 45.100 0.051 0.000 0.796 135 G HN 0.809 nan 8.290 nan 0.000 0.485 136 K N -0.114 120.309 120.400 0.038 0.000 2.402 136 K HA 0.429 4.748 4.320 -0.001 0.000 0.285 136 K C 0.880 177.502 176.600 0.037 0.000 1.054 136 K CA 0.034 56.356 56.287 0.060 0.000 1.001 136 K CB -0.238 32.294 32.500 0.053 0.000 0.946 136 K HN 0.826 nan 8.250 nan 0.000 0.473 137 F N 2.863 122.763 119.950 -0.084 0.000 2.025 137 F HA -0.143 4.383 4.527 -0.001 0.000 0.297 137 F C 1.798 177.537 175.800 -0.103 0.000 1.171 137 F CA 3.155 61.040 58.000 -0.191 0.000 1.204 137 F CB -0.265 38.618 39.000 -0.195 0.000 0.948 137 F HN 0.512 nan 8.300 nan 0.000 0.512 138 G N 1.384 110.158 108.800 -0.043 0.000 3.814 138 G HA2 0.142 4.101 3.960 -0.001 0.000 0.293 138 G HA3 0.142 4.101 3.960 -0.001 0.000 0.293 138 G C -0.381 174.530 174.900 0.019 0.000 1.243 138 G CA -0.479 44.554 45.100 -0.110 0.000 1.053 138 G HN 0.322 nan 8.290 nan 0.000 0.562 139 N N 0.109 118.814 118.700 0.008 0.000 2.492 139 N HA 0.190 4.929 4.740 -0.001 0.000 0.289 139 N C -0.977 174.556 175.510 0.039 0.000 1.133 139 N CA -0.616 52.465 53.050 0.051 0.000 0.961 139 N CB 1.616 40.135 38.487 0.053 0.000 1.186 139 N HN 0.218 nan 8.380 nan 0.000 0.493 140 Y N 2.027 122.322 120.300 -0.008 0.000 2.650 140 Y HA 0.055 4.605 4.550 -0.001 0.000 0.331 140 Y C -0.199 175.693 175.900 -0.014 0.000 1.165 140 Y CA 0.581 58.671 58.100 -0.016 0.000 1.473 140 Y CB 0.260 38.715 38.460 -0.008 0.000 1.224 140 Y HN 0.422 nan 8.280 nan 0.000 0.533 141 M N 4.793 123.913 119.600 -0.800 0.000 2.849 141 M HA 0.335 4.815 4.480 -0.001 0.000 0.299 141 M C -1.045 174.710 176.300 -0.909 0.000 1.223 141 M CA -0.866 54.050 55.300 -0.641 0.000 0.856 141 M CB 1.996 34.409 32.600 -0.312 0.000 1.680 141 M HN 0.770 nan 8.290 nan 0.000 0.506 142 N N 0.628 119.103 118.700 -0.374 0.000 2.549 142 N HA 0.522 5.261 4.740 -0.001 0.000 0.290 142 N C -2.128 173.327 175.510 -0.092 0.000 1.122 142 N CA -0.374 52.560 53.050 -0.193 0.000 0.885 142 N CB 1.107 39.584 38.487 -0.018 0.000 1.455 142 N HN 0.533 nan 8.380 nan 0.000 0.521 143 I N 2.061 122.595 120.570 -0.061 0.000 2.420 143 I HA 0.273 4.443 4.170 -0.001 0.000 0.282 143 I C -0.759 175.361 176.117 0.004 0.000 1.019 143 I CA -0.847 60.440 61.300 -0.023 0.000 1.130 143 I CB 1.387 39.383 38.000 -0.006 0.000 1.262 143 I HN 0.373 nan 8.210 nan 0.000 0.454 144 D N 6.370 126.770 120.400 -0.000 0.000 2.358 144 D HA 0.211 4.851 4.640 -0.001 0.000 0.258 144 D C -0.272 176.033 176.300 0.009 0.000 1.223 144 D CA 0.256 54.260 54.000 0.006 0.000 0.886 144 D CB 1.748 42.549 40.800 0.002 0.000 1.120 144 D HN 0.071 nan 8.370 nan 0.000 0.482 145 V N 2.809 122.735 119.914 0.020 0.000 2.448 145 V HA 0.214 4.333 4.120 -0.001 0.000 0.295 145 V C 0.446 176.550 176.094 0.017 0.000 1.025 145 V CA -0.688 61.627 62.300 0.026 0.000 0.859 145 V CB 2.090 33.950 31.823 0.062 0.000 0.988 145 V HN 0.435 nan 8.190 nan 0.000 0.431 146 T N 4.808 119.368 114.554 0.009 0.000 2.997 146 T HA 0.200 4.550 4.350 -0.001 0.000 0.311 146 T C 0.348 175.053 174.700 0.010 0.000 1.079 146 T CA -0.298 61.806 62.100 0.006 0.000 0.982 146 T CB -0.615 68.253 68.868 -0.000 0.000 1.032 146 T HN 0.532 nan 8.240 nan 0.000 0.581 147 N N 3.357 122.064 118.700 0.010 0.000 2.440 147 N HA -0.005 4.734 4.740 -0.001 0.000 0.265 147 N C -0.193 175.315 175.510 -0.004 0.000 1.239 147 N CA 0.096 53.150 53.050 0.007 0.000 0.909 147 N CB 0.768 39.259 38.487 0.006 0.000 1.066 147 N HN 0.585 nan 8.380 nan 0.000 0.474 148 D N 1.592 121.985 120.400 -0.013 0.000 2.468 148 D HA 0.433 5.073 4.640 -0.001 0.000 0.218 148 D C 0.951 177.218 176.300 -0.054 0.000 1.155 148 D CA -0.022 53.963 54.000 -0.024 0.000 0.924 148 D CB -0.134 40.663 40.800 -0.005 0.000 1.029 148 D HN 0.681 nan 8.370 nan 0.000 0.515 149 G N 3.907 112.684 108.800 -0.037 0.000 3.826 149 G HA2 -0.134 3.825 3.960 -0.001 0.000 0.194 149 G HA3 -0.134 3.825 3.960 -0.001 0.000 0.194 149 G C -1.714 173.174 174.900 -0.020 0.000 2.087 149 G CA -0.199 44.877 45.100 -0.040 0.000 1.230 149 G HN 0.586 nan 8.290 nan 0.000 0.393 150 P HA 0.689 nan 4.420 nan 0.000 0.275 150 P C -1.039 176.254 177.300 -0.011 0.000 1.266 150 P CA -0.256 62.835 63.100 -0.016 0.000 0.793 150 P CB 1.646 33.341 31.700 -0.008 0.000 1.074 151 V N 0.189 120.092 119.914 -0.018 0.000 2.462 151 V HA 0.261 4.380 4.120 -0.001 0.000 0.288 151 V C -0.521 175.577 176.094 0.007 0.000 1.020 151 V CA -0.392 61.911 62.300 0.005 0.000 0.857 151 V CB 1.536 33.337 31.823 -0.037 0.000 1.013 151 V HN 0.676 nan 8.190 nan 0.000 0.431 152 T N 5.737 120.306 114.554 0.024 0.000 3.060 152 T HA 0.520 4.870 4.350 -0.001 0.000 0.367 152 T C -0.164 174.558 174.700 0.037 0.000 1.229 152 T CA -0.368 61.748 62.100 0.028 0.000 1.104 152 T CB 0.543 69.421 68.868 0.015 0.000 1.083 152 T HN 0.279 nan 8.240 nan 0.000 0.524 153 I N 2.870 123.463 120.570 0.038 0.000 2.519 153 I HA 0.321 4.490 4.170 -0.001 0.000 0.287 153 I C -0.182 176.000 176.117 0.107 0.000 1.047 153 I CA -0.993 60.328 61.300 0.035 0.000 1.381 153 I CB 0.364 38.359 38.000 -0.008 0.000 1.417 153 I HN 0.641 nan 8.210 nan 0.000 0.540 154 Y N 6.328 126.603 120.300 -0.041 0.000 2.326 154 Y HA 0.603 5.152 4.550 -0.001 0.000 0.329 154 Y C -0.886 174.993 175.900 -0.036 0.000 0.973 154 Y CA -0.616 57.462 58.100 -0.036 0.000 1.162 154 Y CB 1.309 39.746 38.460 -0.039 0.000 1.147 154 Y HN 0.416 nan 8.280 nan 0.000 0.456 155 I N 6.045 126.232 120.570 -0.638 0.000 2.418 155 I HA 0.268 4.438 4.170 -0.001 0.000 0.287 155 I C -1.214 174.501 176.117 -0.670 0.000 1.008 155 I CA -0.633 60.340 61.300 -0.545 0.000 1.104 155 I CB 1.583 39.376 38.000 -0.344 0.000 1.264 155 I HN 0.548 nan 8.210 nan 0.000 0.438 156 D N 4.011 124.119 120.400 -0.487 0.000 2.425 156 D HA 0.200 4.840 4.640 -0.001 0.000 0.240 156 D C 1.018 177.351 176.300 0.055 0.000 1.080 156 D CA -0.396 53.489 54.000 -0.191 0.000 0.836 156 D CB 1.798 42.543 40.800 -0.091 0.000 1.125 156 D HN 0.644 nan 8.370 nan 0.000 0.525 157 T N 0.189 114.850 114.554 0.177 0.000 2.951 157 T HA -0.101 4.248 4.350 -0.001 0.000 0.268 157 T C 1.378 176.267 174.700 0.316 0.000 1.073 157 T CA 0.859 63.146 62.100 0.311 0.000 1.134 157 T CB -0.404 68.680 68.868 0.360 0.000 0.884 157 T HN 0.534 nan 8.240 nan 0.000 0.479 158 H N 1.989 121.149 119.070 0.150 0.000 2.573 158 H HA 0.215 4.771 4.556 -0.001 0.000 0.279 158 H C 1.000 176.393 175.328 0.108 0.000 1.066 158 H CA 0.166 56.296 56.048 0.137 0.000 1.179 158 H CB -0.442 29.444 29.762 0.205 0.000 1.303 158 H HN 0.794 nan 8.280 nan 0.000 0.626 159 D N 0.000 120.519 120.400 0.198 0.000 6.856 159 D HA 0.000 4.639 4.640 -0.001 0.000 0.175 159 D CA 0.000 54.076 54.000 0.127 0.000 0.868 159 D CB 0.000 40.869 40.800 0.115 0.000 0.688 159 D HN 0.000 nan 8.370 nan 0.000 0.683