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 2hlv_1_A DATA FIRST_RESID 11 DATA SEQUENCE SELSGPWRTV YIGSTNPEKI QENGPFRTYF RELVFDDEKG TVDFYFSVKR DATA SEQUENCE DGKcKNVHVK ATKQDDGTYV ADYEGQNVFK IVSLSRTHLV AHNINVDKHG DATA SEQUENCE QTTELTELFV GLNVEDEDLE KFWKLTEDKG IDKKNVVNFL ENEDcPHP 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 11 S HA 0.000 nan 4.470 nan 0.000 0.327 11 S C 0.000 174.630 174.600 0.049 0.000 1.055 11 S CA 0.000 58.239 58.200 0.065 0.000 1.107 11 S CB 0.000 63.234 63.200 0.057 0.000 0.593 12 E N 2.001 122.200 120.200 -0.000 0.000 2.478 12 E HA 0.152 4.502 4.350 0.000 0.000 0.198 12 E C 1.341 177.943 176.600 0.004 0.000 1.046 12 E CA 1.018 57.420 56.400 0.004 0.000 0.870 12 E CB -0.426 29.266 29.700 -0.012 0.000 0.818 12 E HN 0.701 nan 8.360 nan 0.000 0.527 13 L N 0.109 121.305 121.223 -0.045 0.000 2.395 13 L HA 0.107 4.448 4.340 0.000 0.000 0.218 13 L C 0.793 177.879 176.870 0.360 0.000 1.130 13 L CA -0.026 54.803 54.840 -0.020 0.000 0.826 13 L CB -0.203 41.471 42.059 -0.641 0.000 0.941 13 L HN -0.060 nan 8.230 nan 0.000 0.451 14 S N -0.053 115.863 115.700 0.359 0.000 2.568 14 S HA 0.517 4.987 4.470 0.000 0.000 0.282 14 S C 0.573 175.350 174.600 0.294 0.000 1.338 14 S CA 0.285 58.746 58.200 0.435 0.000 1.045 14 S CB 1.091 64.453 63.200 0.270 0.000 0.873 14 S HN 0.487 nan 8.310 nan 0.000 0.516 15 G N 1.986 110.973 108.800 0.311 0.000 2.339 15 G HA2 0.191 4.151 3.960 0.000 0.000 0.275 15 G HA3 0.191 4.151 3.960 0.000 0.000 0.275 15 G C -3.375 171.629 174.900 0.174 0.000 1.323 15 G CA -0.907 44.276 45.100 0.139 0.000 0.927 15 G HN 0.417 nan 8.290 nan 0.000 0.486 16 P HA 0.280 nan 4.420 nan 0.000 0.225 16 P C -0.581 176.770 177.300 0.085 0.000 1.813 16 P CA -0.274 62.868 63.100 0.069 0.000 1.013 16 P CB -0.593 31.115 31.700 0.014 0.000 1.961 17 W N 3.265 124.641 121.300 0.126 0.000 2.158 17 W HA 0.185 4.846 4.660 0.001 0.000 0.339 17 W C 1.439 178.098 176.519 0.232 0.000 1.294 17 W CA 0.030 57.485 57.345 0.183 0.000 1.231 17 W CB 0.547 30.143 29.460 0.227 0.000 1.143 17 W HN 0.217 nan 8.180 nan 0.000 0.571 18 R N 0.301 121.063 120.500 0.435 0.000 2.750 18 R HA 0.644 4.984 4.340 0.000 0.000 0.281 18 R C -0.823 175.604 176.300 0.212 0.000 0.972 18 R CA -0.958 55.327 56.100 0.308 0.000 0.912 18 R CB 0.988 31.390 30.300 0.170 0.000 1.187 18 R HN 0.262 nan 8.270 nan 0.000 0.464 19 T N 1.686 116.247 114.554 0.011 0.000 2.884 19 T HA 0.142 4.492 4.350 0.000 0.000 0.298 19 T C 1.057 175.491 174.700 -0.443 0.000 0.998 19 T CA -0.561 61.266 62.100 -0.456 0.000 1.124 19 T CB 1.539 69.793 68.868 -1.024 0.000 0.931 19 T HN 0.458 nan 8.240 nan 0.000 0.531 20 V N 1.551 121.089 119.914 -0.627 0.000 2.735 20 V HA 0.252 4.372 4.120 0.000 0.000 0.234 20 V C -0.562 175.070 176.094 -0.770 0.000 1.121 20 V CA 0.611 62.534 62.300 -0.629 0.000 1.160 20 V CB -0.098 31.357 31.823 -0.614 0.000 0.908 20 V HN 0.752 nan 8.190 nan 0.000 0.495 21 Y N -0.929 118.978 120.300 -0.655 0.000 2.492 21 Y HA 0.731 5.282 4.550 0.000 0.000 0.346 21 Y C -0.537 174.984 175.900 -0.632 0.000 0.997 21 Y CA -1.290 56.462 58.100 -0.580 0.000 1.025 21 Y CB 1.820 39.620 38.460 -1.099 0.000 1.263 21 Y HN -0.013 nan 8.280 nan 0.000 0.454 22 I N 1.917 122.506 120.570 0.033 0.000 2.499 22 I HA 0.624 4.794 4.170 0.000 0.000 0.288 22 I C 0.052 176.269 176.117 0.167 0.000 1.048 22 I CA -0.778 60.545 61.300 0.040 0.000 1.062 22 I CB 2.270 40.298 38.000 0.046 0.000 1.238 22 I HN 0.779 nan 8.210 nan 0.000 0.426 23 G N 2.770 111.658 108.800 0.147 0.000 2.417 23 G HA2 0.623 4.583 3.960 0.000 0.000 0.334 23 G HA3 0.623 4.583 3.960 0.000 0.000 0.334 23 G C -1.208 173.701 174.900 0.014 0.000 1.150 23 G CA -0.386 44.753 45.100 0.066 0.000 0.923 23 G HN 0.473 nan 8.290 nan 0.000 0.485 24 S N -0.922 114.781 115.700 0.004 0.000 2.540 24 S HA 0.499 4.969 4.470 0.000 0.000 0.275 24 S C 1.251 175.837 174.600 -0.024 0.000 1.123 24 S CA 0.153 58.339 58.200 -0.024 0.000 0.907 24 S CB 1.548 64.744 63.200 -0.006 0.000 1.081 24 S HN 0.997 nan 8.310 nan 0.000 0.476 25 T N 0.697 115.227 114.554 -0.039 0.000 3.035 25 T HA 0.074 4.425 4.350 0.000 0.000 0.268 25 T C 0.547 175.238 174.700 -0.015 0.000 1.109 25 T CA 0.627 62.711 62.100 -0.028 0.000 1.119 25 T CB -0.368 68.479 68.868 -0.034 0.000 0.900 25 T HN 0.421 nan 8.240 nan 0.000 0.503 26 N N 1.918 120.610 118.700 -0.014 0.000 2.518 26 N HA 0.347 5.087 4.740 0.000 0.000 0.254 26 N C -2.405 173.118 175.510 0.021 0.000 0.979 26 N CA -2.589 50.464 53.050 0.004 0.000 0.930 26 N CB 2.113 40.604 38.487 0.006 0.000 1.152 26 N HN -0.082 nan 8.380 nan 0.000 0.505 27 P HA -0.085 nan 4.420 nan 0.000 0.216 27 P C 0.622 177.952 177.300 0.050 0.000 1.150 27 P CA 1.206 64.328 63.100 0.036 0.000 0.837 27 P CB 0.497 32.215 31.700 0.029 0.000 0.786 28 E N -0.188 120.041 120.200 0.048 0.000 2.204 28 E HA -0.173 4.177 4.350 0.000 0.000 0.195 28 E C 1.750 178.402 176.600 0.087 0.000 0.990 28 E CA 0.805 57.239 56.400 0.058 0.000 0.821 28 E CB -0.256 29.473 29.700 0.049 0.000 0.750 28 E HN 0.214 nan 8.360 nan 0.000 0.477 29 K N 0.458 120.920 120.400 0.104 0.000 2.283 29 K HA -0.087 4.233 4.320 0.000 0.000 0.202 29 K C 1.973 178.706 176.600 0.222 0.000 1.048 29 K CA 0.876 57.270 56.287 0.178 0.000 0.948 29 K CB 0.058 32.665 32.500 0.179 0.000 0.742 29 K HN 0.414 nan 8.250 nan 0.000 0.458 30 I N -2.723 117.943 120.570 0.161 0.000 4.154 30 I HA 0.162 4.332 4.170 0.000 0.000 0.334 30 I C 0.187 176.362 176.117 0.098 0.000 1.371 30 I CA -0.556 60.845 61.300 0.169 0.000 1.110 30 I CB 0.188 38.288 38.000 0.166 0.000 1.085 30 I HN -0.195 nan 8.210 nan 0.000 0.398 31 Q N 2.624 122.472 119.800 0.080 0.000 2.471 31 Q HA 0.143 4.484 4.340 0.000 0.000 0.223 31 Q C 0.028 176.068 176.000 0.066 0.000 1.045 31 Q CA -0.168 55.667 55.803 0.053 0.000 0.956 31 Q CB 0.825 29.592 28.738 0.048 0.000 1.249 31 Q HN 0.325 nan 8.270 nan 0.000 0.549 32 E N 1.065 121.296 120.200 0.051 0.000 2.529 32 E HA -0.220 4.131 4.350 0.000 0.000 0.259 32 E C -0.293 176.346 176.600 0.066 0.000 0.966 32 E CA 0.333 56.771 56.400 0.062 0.000 0.937 32 E CB 0.147 29.873 29.700 0.044 0.000 0.923 32 E HN 0.556 nan 8.360 nan 0.000 0.468 33 N N 1.398 120.145 118.700 0.079 0.000 2.936 33 N HA -0.143 4.597 4.740 0.000 0.000 0.236 33 N C -0.106 175.454 175.510 0.082 0.000 0.930 33 N CA 1.068 54.161 53.050 0.073 0.000 0.966 33 N CB -1.359 37.158 38.487 0.049 0.000 1.090 33 N HN 0.572 nan 8.380 nan 0.000 0.592 34 G N 0.885 109.747 108.800 0.103 0.000 2.476 34 G HA2 0.402 4.363 3.960 0.000 0.000 0.269 34 G HA3 0.402 4.363 3.960 0.000 0.000 0.269 34 G C -0.887 174.095 174.900 0.137 0.000 1.195 34 G CA -0.665 44.507 45.100 0.120 0.000 0.843 34 G HN -0.069 nan 8.290 nan 0.000 0.545 35 P HA -0.048 nan 4.420 nan 0.000 0.221 35 P C 0.701 177.947 177.300 -0.090 0.000 1.150 35 P CA 0.950 64.038 63.100 -0.020 0.000 0.800 35 P CB 0.168 31.775 31.700 -0.155 0.000 0.787 36 F N -0.730 119.328 119.950 0.179 0.000 2.641 36 F HA 0.269 4.796 4.527 0.000 0.000 0.302 36 F C 1.579 177.493 175.800 0.191 0.000 1.098 36 F CA -0.360 57.741 58.000 0.169 0.000 1.318 36 F CB -0.056 39.009 39.000 0.109 0.000 1.035 36 F HN -0.300 nan 8.300 nan 0.000 0.551 37 R N 1.783 122.480 120.500 0.328 0.000 4.138 37 R HA 0.108 4.448 4.340 0.000 0.000 0.206 37 R C -0.250 176.348 176.300 0.496 0.000 1.667 37 R CA -0.037 56.308 56.100 0.409 0.000 1.481 37 R CB -0.547 29.918 30.300 0.274 0.000 1.388 37 R HN 0.108 nan 8.270 nan 0.000 0.776 38 T N -0.486 114.264 114.554 0.328 0.000 2.733 38 T HA 0.225 4.575 4.350 0.000 0.000 0.294 38 T C -0.422 174.399 174.700 0.200 0.000 0.956 38 T CA -0.548 61.678 62.100 0.210 0.000 0.987 38 T CB 0.590 69.287 68.868 -0.287 0.000 0.920 38 T HN 0.161 nan 8.240 nan 0.000 0.470 39 Y N 3.159 123.693 120.300 0.389 0.000 2.535 39 Y HA 0.366 4.916 4.550 0.000 0.000 0.349 39 Y C 0.458 176.642 175.900 0.474 0.000 0.992 39 Y CA -1.592 56.725 58.100 0.361 0.000 1.248 39 Y CB 0.038 38.714 38.460 0.358 0.000 1.124 39 Y HN 0.649 nan 8.280 nan 0.000 0.520 40 F N 3.053 123.137 119.950 0.223 0.000 2.506 40 F HA 0.127 4.654 4.527 0.000 0.000 0.351 40 F C 1.103 177.062 175.800 0.264 0.000 1.136 40 F CA -0.119 58.028 58.000 0.245 0.000 1.298 40 F CB 1.005 40.109 39.000 0.173 0.000 1.145 40 F HN 0.466 nan 8.300 nan 0.000 0.593 41 R N 0.537 121.256 120.500 0.366 0.000 2.350 41 R HA 0.168 4.508 4.340 0.000 0.000 0.199 41 R C -0.777 175.660 176.300 0.228 0.000 0.876 41 R CA 0.147 56.403 56.100 0.261 0.000 1.062 41 R CB 0.617 31.028 30.300 0.184 0.000 1.263 41 R HN 0.648 nan 8.270 nan 0.000 0.641 42 E N -0.046 120.282 120.200 0.213 0.000 2.363 42 E HA 0.349 4.699 4.350 0.000 0.000 0.281 42 E C -1.568 175.111 176.600 0.131 0.000 0.953 42 E CA -0.457 56.068 56.400 0.208 0.000 0.778 42 E CB 1.383 31.137 29.700 0.091 0.000 1.220 42 E HN -0.078 nan 8.360 nan 0.000 0.431 43 L N 2.847 124.148 121.223 0.130 0.000 2.362 43 L HA 0.641 4.982 4.340 0.000 0.000 0.271 43 L C -0.914 175.930 176.870 -0.043 0.000 1.002 43 L CA -1.199 53.496 54.840 -0.242 0.000 0.818 43 L CB 2.078 43.719 42.059 -0.698 0.000 1.298 43 L HN 0.320 nan 8.230 nan 0.000 0.420 44 V N 2.691 122.496 119.914 -0.181 0.000 2.407 44 V HA 0.402 4.522 4.120 0.000 0.000 0.291 44 V C -0.623 175.358 176.094 -0.188 0.000 1.018 44 V CA -0.422 61.864 62.300 -0.024 0.000 0.842 44 V CB 1.421 33.290 31.823 0.076 0.000 0.996 44 V HN 0.368 nan 8.190 nan 0.000 0.426 45 F N 2.864 122.796 119.950 -0.029 0.000 2.408 45 F HA 0.524 5.051 4.527 0.000 0.000 0.344 45 F C 0.398 176.207 175.800 0.016 0.000 1.112 45 F CA -0.432 57.554 58.000 -0.024 0.000 1.096 45 F CB 1.303 40.295 39.000 -0.013 0.000 1.129 45 F HN 0.414 nan 8.300 nan 0.000 0.486 46 D N 3.187 123.690 120.400 0.172 0.000 2.440 46 D HA 0.145 4.785 4.640 0.000 0.000 0.252 46 D C 0.263 176.638 176.300 0.124 0.000 1.180 46 D CA -0.297 53.777 54.000 0.123 0.000 0.894 46 D CB 0.746 41.593 40.800 0.079 0.000 1.111 46 D HN 0.515 nan 8.370 nan 0.000 0.544 47 D N 2.131 122.601 120.400 0.117 0.000 2.178 47 D HA -0.147 4.493 4.640 0.000 0.000 0.202 47 D C 1.269 177.606 176.300 0.061 0.000 0.974 47 D CA 0.536 54.593 54.000 0.095 0.000 0.841 47 D CB 0.565 41.409 40.800 0.074 0.000 0.953 47 D HN 0.612 nan 8.370 nan 0.000 0.478 48 E N 0.992 121.222 120.200 0.051 0.000 2.152 48 E HA -0.111 4.239 4.350 0.000 0.000 0.192 48 E C 1.418 178.036 176.600 0.031 0.000 0.983 48 E CA 0.694 57.115 56.400 0.035 0.000 0.818 48 E CB 0.258 29.976 29.700 0.030 0.000 0.758 48 E HN 0.150 nan 8.360 nan 0.000 0.467 49 K N -1.038 119.386 120.400 0.040 0.000 2.361 49 K HA 0.102 4.422 4.320 0.000 0.000 0.194 49 K C 0.622 177.244 176.600 0.036 0.000 1.032 49 K CA 0.477 56.785 56.287 0.034 0.000 1.048 49 K CB 0.852 33.375 32.500 0.039 0.000 0.842 49 K HN 0.185 nan 8.250 nan 0.000 0.526 50 G N 2.991 111.823 108.800 0.052 0.000 2.314 50 G HA2 -0.259 3.701 3.960 0.000 0.000 0.292 50 G HA3 -0.259 3.701 3.960 0.000 0.000 0.292 50 G C -0.012 174.947 174.900 0.099 0.000 1.059 50 G CA 0.762 45.895 45.100 0.055 0.000 0.982 50 G HN 0.370 nan 8.290 nan 0.000 0.505 51 T N -3.487 111.144 114.554 0.129 0.000 2.916 51 T HA 0.780 5.130 4.350 0.000 0.000 0.292 51 T C -0.581 174.154 174.700 0.058 0.000 1.055 51 T CA -0.610 61.569 62.100 0.131 0.000 1.009 51 T CB 3.182 72.095 68.868 0.076 0.000 1.118 51 T HN 0.983 nan 8.240 nan 0.000 0.497 52 V N 1.829 121.717 119.914 -0.044 0.000 2.525 52 V HA 0.421 4.542 4.120 0.000 0.000 0.299 52 V C -0.971 174.936 176.094 -0.311 0.000 1.034 52 V CA -0.910 61.137 62.300 -0.421 0.000 0.863 52 V CB 1.784 33.103 31.823 -0.840 0.000 0.999 52 V HN 0.969 nan 8.190 nan 0.000 0.423 53 D N 4.097 124.299 120.400 -0.331 0.000 2.232 53 D HA 0.467 5.107 4.640 0.000 0.000 0.242 53 D C -0.809 175.202 176.300 -0.482 0.000 1.093 53 D CA 0.120 53.994 54.000 -0.210 0.000 0.845 53 D CB 1.837 42.654 40.800 0.029 0.000 1.124 53 D HN 0.307 nan 8.370 nan 0.000 0.467 54 F N 1.772 121.380 119.950 -0.569 0.000 2.436 54 F HA 0.323 4.851 4.527 0.001 0.000 0.340 54 F C -0.184 175.188 175.800 -0.713 0.000 1.113 54 F CA -0.838 56.795 58.000 -0.611 0.000 1.022 54 F CB 1.084 39.730 39.000 -0.589 0.000 1.128 54 F HN 0.200 nan 8.300 nan 0.000 0.466 55 Y N 4.114 124.347 120.300 -0.111 0.000 2.338 55 Y HA 0.559 5.110 4.550 0.001 0.000 0.333 55 Y C -0.620 175.234 175.900 -0.077 0.000 0.968 55 Y CA -1.303 56.716 58.100 -0.136 0.000 1.123 55 Y CB 1.336 39.743 38.460 -0.088 0.000 1.165 55 Y HN 0.472 nan 8.280 nan 0.000 0.452 56 F N -0.587 119.346 119.950 -0.027 0.000 2.686 56 F HA 0.761 5.288 4.527 0.000 0.000 0.311 56 F C -0.887 174.968 175.800 0.092 0.000 1.128 56 F CA -1.320 56.699 58.000 0.032 0.000 0.946 56 F CB 1.465 40.447 39.000 -0.029 0.000 1.336 56 F HN 0.231 nan 8.300 nan 0.000 0.457 57 S N 1.168 117.105 115.700 0.395 0.000 2.525 57 S HA 0.826 5.297 4.470 0.000 0.000 0.290 57 S C -1.483 173.388 174.600 0.451 0.000 1.152 57 S CA -0.483 57.889 58.200 0.288 0.000 1.072 57 S CB 1.498 64.816 63.200 0.196 0.000 1.027 57 S HN 1.141 nan 8.310 nan 0.000 0.500 58 V N 4.863 124.972 119.914 0.326 0.000 2.932 58 V HA 0.571 4.691 4.120 0.000 0.000 0.307 58 V C -1.076 175.138 176.094 0.201 0.000 1.147 58 V CA -0.872 61.634 62.300 0.343 0.000 0.951 58 V CB 2.127 34.200 31.823 0.416 0.000 1.031 58 V HN 0.967 nan 8.190 nan 0.000 0.426 59 K N 6.006 126.511 120.400 0.176 0.000 2.248 59 K HA 0.622 4.942 4.320 0.000 0.000 0.281 59 K C -0.717 175.941 176.600 0.097 0.000 1.054 59 K CA -0.604 55.743 56.287 0.100 0.000 0.903 59 K CB 0.645 33.187 32.500 0.071 0.000 1.077 59 K HN 0.682 nan 8.250 nan 0.000 0.474 60 R N 3.258 123.799 120.500 0.069 0.000 2.621 60 R HA 0.150 4.490 4.340 0.000 0.000 0.284 60 R C -0.949 175.371 176.300 0.033 0.000 0.998 60 R CA -0.720 55.413 56.100 0.054 0.000 0.895 60 R CB 1.525 31.857 30.300 0.053 0.000 1.195 60 R HN 0.851 nan 8.270 nan 0.000 0.450 61 D N 1.262 121.678 120.400 0.027 0.000 2.751 61 D HA -0.196 4.444 4.640 0.000 0.000 0.233 61 D C 0.825 177.132 176.300 0.012 0.000 1.149 61 D CA 1.732 55.742 54.000 0.018 0.000 0.682 61 D CB -0.766 40.042 40.800 0.014 0.000 1.068 61 D HN 1.108 nan 8.370 nan 0.000 0.429 62 G N -0.830 107.977 108.800 0.013 0.000 2.184 62 G HA2 -0.367 3.593 3.960 0.000 0.000 0.264 62 G HA3 -0.367 3.593 3.960 0.000 0.000 0.264 62 G C 0.273 175.167 174.900 -0.010 0.000 0.975 62 G CA 1.008 46.108 45.100 0.002 0.000 0.642 62 G HN 0.460 nan 8.290 nan 0.000 0.536 63 K N -0.639 119.760 120.400 -0.002 0.000 2.375 63 K HA 0.684 5.004 4.320 0.000 0.000 0.249 63 K C -0.168 176.432 176.600 0.000 0.000 0.942 63 K CA -0.501 55.779 56.287 -0.011 0.000 0.806 63 K CB 1.928 34.425 32.500 -0.006 0.000 1.227 63 K HN 0.168 nan 8.250 nan 0.000 0.430 64 c N 2.837 121.428 118.600 -0.015 0.000 2.350 64 c HA 0.552 5.122 4.570 0.000 0.000 0.348 64 c C -0.508 173.591 174.090 0.014 0.000 1.260 64 c CA -0.878 55.454 56.329 0.005 0.000 1.966 64 c CB -0.076 42.421 42.510 -0.021 0.000 2.380 64 c HN 0.538 nan 8.230 nan 0.000 0.535 65 K N 2.619 123.038 120.400 0.032 0.000 2.375 65 K HA 0.392 4.712 4.320 0.000 0.000 0.249 65 K C -1.064 175.535 176.600 -0.002 0.000 0.942 65 K CA -0.560 55.735 56.287 0.013 0.000 0.806 65 K CB 1.369 33.875 32.500 0.009 0.000 1.227 65 K HN 0.562 nan 8.250 nan 0.000 0.430 66 N N 1.323 120.007 118.700 -0.027 0.000 2.408 66 N HA 0.232 4.972 4.740 0.000 0.000 0.257 66 N C -0.506 174.913 175.510 -0.152 0.000 1.064 66 N CA -0.222 52.788 53.050 -0.066 0.000 0.952 66 N CB 1.175 39.650 38.487 -0.020 0.000 1.093 66 N HN 0.165 nan 8.380 nan 0.000 0.490 67 V N 1.767 121.445 119.914 -0.393 0.000 2.667 67 V HA 0.293 4.414 4.120 0.000 0.000 0.308 67 V C -0.313 175.386 176.094 -0.659 0.000 1.048 67 V CA -0.764 61.196 62.300 -0.567 0.000 0.928 67 V CB 1.775 33.088 31.823 -0.850 0.000 1.004 67 V HN 0.701 nan 8.190 nan 0.000 0.444 68 H N 2.101 120.862 119.070 -0.514 0.000 2.529 68 H HA 0.792 5.348 4.556 0.001 0.000 0.348 68 H C -1.561 173.537 175.328 -0.382 0.000 1.079 68 H CA -0.569 55.152 56.048 -0.545 0.000 1.198 68 H CB 1.875 31.419 29.762 -0.362 0.000 1.521 68 H HN 0.389 nan 8.280 nan 0.000 0.514 69 V N 5.759 125.135 119.914 -0.896 0.000 2.638 69 V HA 0.291 4.411 4.120 0.000 0.000 0.306 69 V C -0.429 175.323 176.094 -0.571 0.000 1.052 69 V CA -1.041 60.877 62.300 -0.637 0.000 0.885 69 V CB 1.723 33.356 31.823 -0.316 0.000 0.999 69 V HN 0.792 nan 8.190 nan 0.000 0.424 70 K N 3.321 123.469 120.400 -0.419 0.000 2.240 70 K HA 0.787 5.108 4.320 0.000 0.000 0.271 70 K C -0.382 176.231 176.600 0.021 0.000 1.018 70 K CA -0.311 55.901 56.287 -0.125 0.000 0.874 70 K CB 1.452 33.924 32.500 -0.046 0.000 1.098 70 K HN 0.873 nan 8.250 nan 0.000 0.458 71 A N 3.169 126.080 122.820 0.152 0.000 2.324 71 A HA 0.514 4.834 4.320 0.000 0.000 0.330 71 A C -0.767 176.972 177.584 0.259 0.000 1.165 71 A CA -0.545 51.644 52.037 0.253 0.000 0.813 71 A CB 1.328 20.618 19.000 0.483 0.000 1.197 71 A HN 0.678 nan 8.150 nan 0.000 0.484 72 T N 2.177 116.859 114.554 0.213 0.000 2.812 72 T HA 0.346 4.697 4.350 0.000 0.000 0.282 72 T C -0.169 174.496 174.700 -0.057 0.000 0.990 72 T CA -0.509 61.654 62.100 0.107 0.000 0.960 72 T CB 1.085 69.971 68.868 0.030 0.000 0.948 72 T HN 0.658 nan 8.240 nan 0.000 0.438 73 K N 3.022 123.267 120.400 -0.258 0.000 2.298 73 K HA 0.197 4.517 4.320 0.000 0.000 0.280 73 K C 0.101 176.476 176.600 -0.374 0.000 1.032 73 K CA -0.512 55.343 56.287 -0.720 0.000 0.958 73 K CB 0.483 32.556 32.500 -0.712 0.000 0.978 73 K HN 0.437 nan 8.250 nan 0.000 0.472 74 Q N 2.054 121.630 119.800 -0.375 0.000 2.180 74 Q HA 0.075 4.415 4.340 0.000 0.000 0.241 74 Q C 0.319 176.210 176.000 -0.181 0.000 0.970 74 Q CA -0.416 55.258 55.803 -0.216 0.000 0.919 74 Q CB 0.898 29.528 28.738 -0.180 0.000 1.222 74 Q HN 0.639 nan 8.270 nan 0.000 0.482 75 D N 0.876 121.205 120.400 -0.118 0.000 2.178 75 D HA -0.156 4.484 4.640 0.000 0.000 0.201 75 D C 0.861 177.109 176.300 -0.086 0.000 0.980 75 D CA 1.318 55.264 54.000 -0.090 0.000 0.842 75 D CB 0.002 40.765 40.800 -0.062 0.000 0.948 75 D HN 0.578 nan 8.370 nan 0.000 0.472 76 D N -1.095 119.251 120.400 -0.091 0.000 2.336 76 D HA 0.112 4.752 4.640 0.000 0.000 0.229 76 D C 1.525 177.773 176.300 -0.086 0.000 1.061 76 D CA 0.734 54.691 54.000 -0.072 0.000 0.875 76 D CB -0.082 40.685 40.800 -0.055 0.000 0.904 76 D HN 0.213 nan 8.370 nan 0.000 0.525 77 G N -0.227 108.491 108.800 -0.136 0.000 2.195 77 G HA2 -0.276 3.684 3.960 0.000 0.000 0.246 77 G HA3 -0.276 3.684 3.960 0.000 0.000 0.246 77 G C 0.564 175.336 174.900 -0.214 0.000 0.984 77 G CA 0.539 45.548 45.100 -0.152 0.000 0.633 77 G HN 0.810 nan 8.290 nan 0.000 0.525 78 T N -1.877 112.543 114.554 -0.224 0.000 2.862 78 T HA 0.712 5.062 4.350 0.000 0.000 0.276 78 T C -0.171 174.255 174.700 -0.456 0.000 0.974 78 T CA -0.565 61.393 62.100 -0.237 0.000 0.966 78 T CB 2.003 70.783 68.868 -0.146 0.000 1.072 78 T HN 0.361 nan 8.240 nan 0.000 0.538 79 Y N -0.702 119.260 120.300 -0.565 0.000 2.524 79 Y HA 0.578 5.128 4.550 0.000 0.000 0.344 79 Y C 0.183 175.761 175.900 -0.538 0.000 1.012 79 Y CA -1.001 56.690 58.100 -0.682 0.000 1.068 79 Y CB 2.237 39.900 38.460 -1.328 0.000 1.249 79 Y HN 0.750 nan 8.280 nan 0.000 0.468 80 V N -0.334 119.514 119.914 -0.109 0.000 2.864 80 V HA 1.054 5.174 4.120 0.000 0.000 0.314 80 V C -0.828 175.331 176.094 0.108 0.000 1.073 80 V CA -0.968 61.335 62.300 0.005 0.000 0.956 80 V CB 1.406 33.227 31.823 -0.003 0.000 1.023 80 V HN 1.015 nan 8.190 nan 0.000 0.435 81 A N 1.937 124.843 122.820 0.144 0.000 2.566 81 A HA 0.706 5.026 4.320 0.000 0.000 0.297 81 A C -1.617 176.026 177.584 0.099 0.000 1.059 81 A CA -0.627 51.482 52.037 0.120 0.000 0.691 81 A CB 1.676 20.757 19.000 0.135 0.000 1.282 81 A HN 0.853 nan 8.150 nan 0.000 0.401 82 D N 1.276 121.715 120.400 0.066 0.000 2.329 82 D HA 0.542 5.182 4.640 0.000 0.000 0.232 82 D C -1.443 174.932 176.300 0.123 0.000 1.088 82 D CA 0.797 54.840 54.000 0.071 0.000 0.835 82 D CB 1.419 42.239 40.800 0.033 0.000 1.078 82 D HN 0.494 nan 8.370 nan 0.000 0.495 83 Y N 1.704 121.994 120.300 -0.016 0.000 2.282 83 Y HA 0.052 4.603 4.550 0.001 0.000 0.317 83 Y C -0.609 175.273 175.900 -0.029 0.000 1.236 83 Y CA -0.713 57.357 58.100 -0.049 0.000 1.134 83 Y CB 0.748 39.151 38.460 -0.095 0.000 1.267 83 Y HN 0.223 nan 8.280 nan 0.000 0.410 84 E N 3.625 123.438 120.200 -0.646 0.000 2.297 84 E HA -0.167 4.183 4.350 0.000 0.000 0.228 84 E C 0.485 177.001 176.600 -0.139 0.000 1.213 84 E CA 1.824 57.922 56.400 -0.503 0.000 0.712 84 E CB -1.324 27.879 29.700 -0.828 0.000 1.202 84 E HN 1.556 nan 8.360 nan 0.000 0.376 85 G N -0.485 108.268 108.800 -0.079 0.000 2.396 85 G HA2 -0.138 3.822 3.960 0.000 0.000 0.254 85 G HA3 -0.138 3.822 3.960 0.000 0.000 0.254 85 G C -0.980 173.943 174.900 0.037 0.000 1.248 85 G CA -0.368 44.731 45.100 -0.002 0.000 1.033 85 G HN 0.116 nan 8.290 nan 0.000 0.502 86 Q N 0.526 120.357 119.800 0.052 0.000 2.316 86 Q HA 0.562 4.902 4.340 0.000 0.000 0.264 86 Q C -0.620 175.436 176.000 0.093 0.000 0.987 86 Q CA -0.799 55.041 55.803 0.063 0.000 0.852 86 Q CB 1.606 30.366 28.738 0.036 0.000 1.287 86 Q HN 0.492 nan 8.270 nan 0.000 0.448 87 N N 1.401 120.175 118.700 0.124 0.000 2.314 87 N HA 0.443 5.184 4.740 0.000 0.000 0.294 87 N C -1.295 174.320 175.510 0.176 0.000 1.029 87 N CA -0.386 52.762 53.050 0.164 0.000 0.845 87 N CB 2.545 41.165 38.487 0.223 0.000 1.321 87 N HN 0.350 nan 8.380 nan 0.000 0.481 88 V N -0.299 119.712 119.914 0.162 0.000 2.443 88 V HA 0.787 4.908 4.120 0.000 0.000 0.293 88 V C -0.756 175.446 176.094 0.179 0.000 1.021 88 V CA -0.863 61.502 62.300 0.108 0.000 0.848 88 V CB 0.369 32.221 31.823 0.047 0.000 0.998 88 V HN 0.567 nan 8.190 nan 0.000 0.424 89 F N 1.822 121.785 119.950 0.022 0.000 2.613 89 F HA 0.946 5.473 4.527 0.000 0.000 0.314 89 F C -0.717 175.064 175.800 -0.032 0.000 1.075 89 F CA -1.351 56.628 58.000 -0.035 0.000 0.945 89 F CB 2.277 41.252 39.000 -0.043 0.000 1.310 89 F HN 0.586 nan 8.300 nan 0.000 0.467 90 K N 2.587 122.973 120.400 -0.023 0.000 2.426 90 K HA 0.603 4.923 4.320 0.000 0.000 0.254 90 K C -1.614 175.006 176.600 0.034 0.000 0.936 90 K CA -0.500 55.730 56.287 -0.095 0.000 0.801 90 K CB 1.471 33.796 32.500 -0.291 0.000 1.139 90 K HN 0.811 nan 8.250 nan 0.000 0.424 91 I N 6.317 126.996 120.570 0.183 0.000 2.379 91 I HA 0.040 4.210 4.170 0.000 0.000 0.290 91 I C 1.288 177.490 176.117 0.143 0.000 1.063 91 I CA -0.459 60.951 61.300 0.184 0.000 1.351 91 I CB 1.204 39.328 38.000 0.208 0.000 1.410 91 I HN 0.602 nan 8.210 nan 0.000 0.505 92 V N 1.792 121.800 119.914 0.157 0.000 3.174 92 V HA 0.166 4.286 4.120 0.000 0.000 0.254 92 V C 0.730 176.922 176.094 0.164 0.000 1.120 92 V CA 0.392 62.794 62.300 0.169 0.000 1.114 92 V CB 0.438 32.389 31.823 0.214 0.000 0.756 92 V HN 0.662 nan 8.190 nan 0.000 0.467 93 S N 0.060 115.866 115.700 0.177 0.000 2.566 93 S HA 0.734 5.204 4.470 0.000 0.000 0.273 93 S C -1.677 172.961 174.600 0.063 0.000 1.157 93 S CA -0.491 57.825 58.200 0.192 0.000 0.938 93 S CB 1.657 65.068 63.200 0.353 0.000 1.087 93 S HN 0.585 nan 8.310 nan 0.000 0.474 94 L N 4.398 125.589 121.223 -0.054 0.000 2.493 94 L HA 0.888 5.228 4.340 0.000 0.000 0.265 94 L C -0.556 176.186 176.870 -0.213 0.000 0.954 94 L CA 0.261 54.993 54.840 -0.180 0.000 0.844 94 L CB 1.905 43.930 42.059 -0.057 0.000 1.302 94 L HN 0.808 nan 8.230 nan 0.000 0.405 95 S N 3.174 118.706 115.700 -0.281 0.000 2.776 95 S HA 0.589 5.059 4.470 0.000 0.000 0.292 95 S C 0.605 175.217 174.600 0.020 0.000 1.187 95 S CA -0.718 57.429 58.200 -0.088 0.000 0.834 95 S CB 1.385 64.588 63.200 0.005 0.000 1.199 95 S HN 0.665 nan 8.310 nan 0.000 0.514 96 R N 0.248 120.757 120.500 0.015 0.000 2.241 96 R HA 0.026 4.366 4.340 0.000 0.000 0.224 96 R C 1.570 177.814 176.300 -0.093 0.000 1.101 96 R CA 1.672 57.763 56.100 -0.014 0.000 0.995 96 R CB -0.651 29.629 30.300 -0.033 0.000 0.870 96 R HN 0.878 nan 8.270 nan 0.000 0.463 97 T N -3.168 111.381 114.554 -0.008 0.000 2.959 97 T HA 0.072 4.422 4.350 0.000 0.000 0.254 97 T C 0.170 174.949 174.700 0.131 0.000 1.003 97 T CA -0.351 61.722 62.100 -0.045 0.000 0.950 97 T CB 0.059 68.950 68.868 0.038 0.000 1.090 97 T HN 0.498 nan 8.240 nan 0.000 0.503 98 H N -0.738 118.491 119.070 0.265 0.000 3.016 98 H HA 0.780 5.336 4.556 0.000 0.000 0.362 98 H C -1.734 173.895 175.328 0.501 0.000 1.233 98 H CA -1.409 54.883 56.048 0.406 0.000 1.124 98 H CB 1.579 31.469 29.762 0.213 0.000 1.850 98 H HN 0.199 nan 8.280 nan 0.000 0.549 99 L N 2.764 124.235 121.223 0.413 0.000 2.482 99 L HA 0.614 4.954 4.340 0.000 0.000 0.269 99 L C -1.695 175.365 176.870 0.317 0.000 0.967 99 L CA -0.908 54.053 54.840 0.201 0.000 0.851 99 L CB 1.708 43.751 42.059 -0.027 0.000 1.242 99 L HN 0.656 nan 8.230 nan 0.000 0.404 100 V N 4.067 124.153 119.914 0.286 0.000 2.495 100 V HA 0.936 5.056 4.120 0.000 0.000 0.298 100 V C -0.092 176.145 176.094 0.238 0.000 1.031 100 V CA -0.235 62.229 62.300 0.274 0.000 0.871 100 V CB 1.462 33.458 31.823 0.288 0.000 0.988 100 V HN 0.854 nan 8.190 nan 0.000 0.432 101 A N 3.648 126.610 122.820 0.236 0.000 2.587 101 A HA 0.899 5.219 4.320 0.000 0.000 0.293 101 A C -1.042 176.658 177.584 0.193 0.000 1.087 101 A CA -0.655 51.497 52.037 0.192 0.000 0.692 101 A CB 1.867 20.974 19.000 0.177 0.000 1.291 101 A HN 1.058 nan 8.150 nan 0.000 0.407 102 H N 0.979 120.134 119.070 0.142 0.000 2.690 102 H HA 0.667 5.223 4.556 0.000 0.000 0.368 102 H C -1.459 173.947 175.328 0.130 0.000 1.150 102 H CA -0.732 55.367 56.048 0.084 0.000 1.174 102 H CB 1.946 31.733 29.762 0.040 0.000 1.684 102 H HN 0.717 nan 8.280 nan 0.000 0.538 103 N N 2.792 121.584 118.700 0.154 0.000 2.225 103 N HA 0.242 4.983 4.740 0.000 0.000 0.298 103 N C -1.289 174.262 175.510 0.069 0.000 1.076 103 N CA -0.628 52.489 53.050 0.112 0.000 0.792 103 N CB 2.309 40.791 38.487 -0.008 0.000 1.498 103 N HN 0.432 nan 8.380 nan 0.000 0.474 104 I N 2.901 123.520 120.570 0.081 0.000 2.330 104 I HA 0.212 4.383 4.170 0.000 0.000 0.289 104 I C -0.009 176.114 176.117 0.011 0.000 1.001 104 I CA -0.572 60.746 61.300 0.030 0.000 1.193 104 I CB 1.003 39.034 38.000 0.052 0.000 1.345 104 I HN 0.570 nan 8.210 nan 0.000 0.461 105 N N 6.464 125.130 118.700 -0.056 0.000 2.421 105 N HA 0.397 5.137 4.740 0.000 0.000 0.285 105 N C -1.470 174.040 175.510 0.001 0.000 1.027 105 N CA -0.265 52.768 53.050 -0.029 0.000 0.918 105 N CB 2.174 40.572 38.487 -0.148 0.000 1.152 105 N HN 0.237 nan 8.380 nan 0.000 0.485 106 V N 3.545 123.479 119.914 0.032 0.000 2.378 106 V HA 0.154 4.274 4.120 0.000 0.000 0.288 106 V C -0.012 176.098 176.094 0.026 0.000 1.016 106 V CA -0.888 61.428 62.300 0.026 0.000 0.840 106 V CB 1.247 33.084 31.823 0.023 0.000 0.994 106 V HN 0.789 nan 8.190 nan 0.000 0.431 107 D N 4.418 124.834 120.400 0.026 0.000 2.451 107 D HA 0.144 4.785 4.640 0.000 0.000 0.259 107 D C 1.152 177.419 176.300 -0.055 0.000 1.201 107 D CA -0.705 53.297 54.000 0.004 0.000 1.028 107 D CB 0.802 41.629 40.800 0.044 0.000 1.095 107 D HN 0.525 nan 8.370 nan 0.000 0.539 108 K N -0.851 119.446 120.400 -0.171 0.000 2.362 108 K HA -0.144 4.176 4.320 0.000 0.000 0.200 108 K C 0.605 177.025 176.600 -0.301 0.000 1.046 108 K CA 0.921 57.051 56.287 -0.262 0.000 0.952 108 K CB -0.350 31.941 32.500 -0.349 0.000 0.753 108 K HN 0.418 nan 8.250 nan 0.000 0.466 109 H N -0.026 119.048 119.070 0.006 0.000 2.517 109 H HA 0.174 4.730 4.556 -0.000 0.000 0.282 109 H C 1.086 176.417 175.328 0.005 0.000 1.023 109 H CA 0.533 56.584 56.048 0.005 0.000 1.169 109 H CB 0.929 30.694 29.762 0.005 0.000 1.454 109 H HN 0.576 nan 8.280 nan 0.000 0.556 110 G N 1.114 109.957 108.800 0.071 0.000 2.179 110 G HA2 -0.262 3.698 3.960 0.000 0.000 0.260 110 G HA3 -0.262 3.698 3.960 0.000 0.000 0.260 110 G C 0.330 175.261 174.900 0.052 0.000 0.977 110 G CA -0.163 44.967 45.100 0.050 0.000 0.641 110 G HN 0.283 nan 8.290 nan 0.000 0.533 111 Q N 1.362 121.207 119.800 0.075 0.000 2.314 111 Q HA 0.475 4.815 4.340 0.000 0.000 0.258 111 Q C 0.712 176.734 176.000 0.035 0.000 0.954 111 Q CA 0.824 56.661 55.803 0.055 0.000 0.890 111 Q CB 1.302 30.082 28.738 0.069 0.000 1.210 111 Q HN 0.669 nan 8.270 nan 0.000 0.410 112 T N -0.834 113.730 114.554 0.018 0.000 2.895 112 T HA 0.687 5.037 4.350 0.000 0.000 0.283 112 T C -0.161 174.529 174.700 -0.015 0.000 1.014 112 T CA -0.659 61.442 62.100 0.002 0.000 1.037 112 T CB 1.498 70.367 68.868 0.002 0.000 1.006 112 T HN 0.326 nan 8.240 nan 0.000 0.468 113 T N 2.103 116.631 114.554 -0.044 0.000 2.881 113 T HA 0.491 4.841 4.350 0.000 0.000 0.290 113 T C -0.879 173.763 174.700 -0.097 0.000 1.000 113 T CA -0.697 61.356 62.100 -0.078 0.000 0.978 113 T CB 1.889 70.680 68.868 -0.128 0.000 0.997 113 T HN 0.828 nan 8.240 nan 0.000 0.443 114 E N 2.530 122.683 120.200 -0.077 0.000 2.191 114 E HA 0.638 4.988 4.350 0.000 0.000 0.278 114 E C -1.385 175.163 176.600 -0.087 0.000 0.972 114 E CA -0.655 55.707 56.400 -0.064 0.000 0.804 114 E CB 0.671 30.350 29.700 -0.035 0.000 1.110 114 E HN 0.379 nan 8.360 nan 0.000 0.394 115 L N 2.570 123.743 121.223 -0.084 0.000 2.354 115 L HA 0.563 4.903 4.340 0.000 0.000 0.264 115 L C -0.288 176.577 176.870 -0.007 0.000 1.008 115 L CA -0.663 54.127 54.840 -0.083 0.000 0.819 115 L CB 2.308 44.263 42.059 -0.173 0.000 1.339 115 L HN 0.637 nan 8.230 nan 0.000 0.420 116 T N -2.464 112.091 114.554 0.002 0.000 2.908 116 T HA 0.992 5.342 4.350 0.000 0.000 0.290 116 T C -0.515 174.274 174.700 0.148 0.000 1.034 116 T CA -0.477 61.655 62.100 0.053 0.000 1.010 116 T CB 2.031 70.826 68.868 -0.122 0.000 1.068 116 T HN 0.788 nan 8.240 nan 0.000 0.481 117 E N 0.754 121.054 120.200 0.167 0.000 2.366 117 E HA 0.657 5.007 4.350 0.000 0.000 0.278 117 E C -1.908 174.519 176.600 -0.289 0.000 0.923 117 E CA -1.020 55.274 56.400 -0.176 0.000 0.761 117 E CB 1.792 nan 29.700 nan 0.000 1.231 117 E HN 0.965 nan 8.360 nan 0.000 0.443 118 L N 2.108 122.801 121.223 -0.882 0.000 2.349 118 L HA 0.896 5.236 4.340 0.000 0.000 0.278 118 L C -1.784 174.468 176.870 -1.030 0.000 0.996 118 L CA -0.977 53.453 54.840 -0.683 0.000 0.825 118 L CB 0.717 42.378 42.059 -0.663 0.000 1.243 118 L HN 0.632 nan 8.230 nan 0.000 0.412 119 F N 4.881 124.772 119.950 -0.099 0.000 2.551 119 F HA 0.817 5.344 4.527 0.000 0.000 0.316 119 F C 0.235 176.232 175.800 0.329 0.000 1.089 119 F CA -0.690 57.312 58.000 0.004 0.000 0.915 119 F CB 1.986 40.959 39.000 -0.045 0.000 1.186 119 F HN 0.459 nan 8.300 nan 0.000 0.456 120 V N -1.001 119.196 119.914 0.471 0.000 3.084 120 V HA 1.034 5.154 4.120 0.000 0.000 0.311 120 V C 0.351 176.417 176.094 -0.046 0.000 1.311 120 V CA -0.700 61.763 62.300 0.272 0.000 1.062 120 V CB 0.765 32.647 31.823 0.098 0.000 1.113 120 V HN 1.400 nan 8.190 nan 0.000 0.468 121 G N -0.755 107.926 108.800 -0.200 0.000 2.909 121 G HA2 -0.182 3.778 3.960 0.000 0.000 0.385 121 G HA3 -0.182 3.778 3.960 0.000 0.000 0.385 121 G C 0.210 175.067 174.900 -0.072 0.000 1.436 121 G CA 0.781 45.815 45.100 -0.110 0.000 0.949 121 G HN 1.655 nan 8.290 nan 0.000 0.556 122 L N 0.381 121.576 121.223 -0.047 0.000 2.056 122 L HA 0.125 4.465 4.340 0.000 0.000 0.207 122 L C 1.504 178.363 176.870 -0.020 0.000 1.078 122 L CA 2.058 56.879 54.840 -0.031 0.000 0.749 122 L CB -0.368 41.678 42.059 -0.022 0.000 0.901 122 L HN 0.670 nan 8.230 nan 0.000 0.433 123 N N -1.915 116.776 118.700 -0.014 0.000 2.545 123 N HA 0.365 5.105 4.740 0.000 0.000 0.289 123 N C -1.240 174.269 175.510 -0.001 0.000 1.279 123 N CA -0.567 52.480 53.050 -0.005 0.000 0.824 123 N CB 1.831 40.319 38.487 0.002 0.000 1.395 123 N HN -0.306 nan 8.380 nan 0.000 0.526 124 V N 1.200 121.116 119.914 0.003 0.000 2.348 124 V HA 0.185 4.305 4.120 0.000 0.000 0.270 124 V C 0.412 176.520 176.094 0.024 0.000 1.037 124 V CA -0.556 61.750 62.300 0.011 0.000 0.872 124 V CB 0.510 32.333 31.823 -0.000 0.000 1.002 124 V HN 0.470 nan 8.190 nan 0.000 0.464 125 E N 2.961 123.171 120.200 0.017 0.000 2.366 125 E HA 0.078 4.428 4.350 0.000 0.000 0.266 125 E C 0.140 176.755 176.600 0.024 0.000 1.051 125 E CA -0.511 55.896 56.400 0.011 0.000 0.884 125 E CB 0.988 30.682 29.700 -0.009 0.000 1.006 125 E HN 0.573 nan 8.360 nan 0.000 0.417 126 D N 2.218 122.636 120.400 0.031 0.000 2.158 126 D HA -0.187 4.453 4.640 0.000 0.000 0.197 126 D C 1.358 177.685 176.300 0.045 0.000 0.995 126 D CA 1.420 55.449 54.000 0.049 0.000 0.846 126 D CB 0.080 40.902 40.800 0.037 0.000 0.941 126 D HN 0.501 nan 8.370 nan 0.000 0.456 127 E N 0.336 120.540 120.200 0.006 0.000 2.110 127 E HA -0.156 4.194 4.350 0.000 0.000 0.193 127 E C 1.557 178.127 176.600 -0.051 0.000 0.988 127 E CA 0.930 57.319 56.400 -0.019 0.000 0.804 127 E CB 0.023 29.696 29.700 -0.045 0.000 0.745 127 E HN 0.319 nan 8.360 nan 0.000 0.458 128 D N 1.012 121.352 120.400 -0.100 0.000 2.092 128 D HA -0.173 4.467 4.640 0.000 0.000 0.193 128 D C 2.146 178.499 176.300 0.090 0.000 0.994 128 D CA 0.954 54.899 54.000 -0.090 0.000 0.828 128 D CB -0.435 40.335 40.800 -0.050 0.000 0.963 128 D HN 0.159 nan 8.370 nan 0.000 0.450 129 L N 0.623 121.940 121.223 0.157 0.000 2.042 129 L HA -0.218 4.122 4.340 0.000 0.000 0.210 129 L C 2.515 179.612 176.870 0.379 0.000 1.076 129 L CA 1.577 56.616 54.840 0.331 0.000 0.749 129 L CB -0.586 41.687 42.059 0.356 0.000 0.893 129 L HN 0.105 nan 8.230 nan 0.000 0.432 130 E N 0.597 120.934 120.200 0.228 0.000 2.077 130 E HA -0.231 4.120 4.350 0.000 0.000 0.193 130 E C 1.966 178.669 176.600 0.171 0.000 0.989 130 E CA 1.280 57.798 56.400 0.197 0.000 0.800 130 E CB -0.286 29.480 29.700 0.111 0.000 0.746 130 E HN 0.304 nan 8.360 nan 0.000 0.452 131 K N -0.341 120.141 120.400 0.137 0.000 2.057 131 K HA -0.087 4.233 4.320 0.000 0.000 0.206 131 K C 2.008 178.671 176.600 0.106 0.000 1.050 131 K CA 1.424 57.779 56.287 0.114 0.000 0.935 131 K CB -0.380 32.191 32.500 0.118 0.000 0.715 131 K HN 0.187 nan 8.250 nan 0.000 0.439 132 F N 0.015 119.959 119.950 -0.010 0.000 2.102 132 F HA -0.211 4.316 4.527 0.000 0.000 0.298 132 F C 1.666 177.328 175.800 -0.229 0.000 1.105 132 F CA 1.482 59.387 58.000 -0.159 0.000 1.239 132 F CB -0.194 38.636 39.000 -0.284 0.000 0.991 132 F HN 0.048 nan 8.300 nan 0.000 0.474 133 W N 1.010 122.252 121.300 -0.097 0.000 2.436 133 W HA -0.044 4.616 4.660 0.000 0.000 0.284 133 W C 2.603 178.991 176.519 -0.218 0.000 1.225 133 W CA 1.226 58.436 57.345 -0.226 0.000 1.271 133 W CB -0.360 29.079 29.460 -0.035 0.000 1.114 133 W HN -0.071 nan 8.180 nan 0.000 0.559 134 K N 0.482 120.915 120.400 0.055 0.000 2.026 134 K HA -0.225 4.095 4.320 0.000 0.000 0.208 134 K C 2.033 178.584 176.600 -0.081 0.000 1.048 134 K CA 1.539 57.829 56.287 0.004 0.000 0.929 134 K CB -0.538 31.977 32.500 0.024 0.000 0.713 134 K HN 0.061 nan 8.250 nan 0.000 0.439 135 L N 1.283 122.421 121.223 -0.142 0.000 2.042 135 L HA -0.157 4.183 4.340 0.000 0.000 0.210 135 L C 1.981 178.694 176.870 -0.261 0.000 1.076 135 L CA 2.056 56.789 54.840 -0.178 0.000 0.749 135 L CB -0.885 41.085 42.059 -0.148 0.000 0.893 135 L HN 0.189 nan 8.230 nan 0.000 0.432 136 T N -0.754 113.537 114.554 -0.439 0.000 2.746 136 T HA -0.227 4.123 4.350 0.000 0.000 0.267 136 T C 1.757 176.341 174.700 -0.195 0.000 1.039 136 T CA 1.647 63.488 62.100 -0.432 0.000 1.142 136 T CB -0.212 68.177 68.868 -0.799 0.000 0.866 136 T HN 0.508 nan 8.240 nan 0.000 0.444 137 E N 0.655 120.787 120.200 -0.114 0.000 2.072 137 E HA -0.185 4.165 4.350 0.000 0.000 0.191 137 E C 1.648 178.209 176.600 -0.066 0.000 0.985 137 E CA 1.178 57.549 56.400 -0.047 0.000 0.801 137 E CB -0.007 29.688 29.700 -0.009 0.000 0.750 137 E HN 0.326 nan 8.360 nan 0.000 0.452 138 D N 0.368 120.717 120.400 -0.086 0.000 2.178 138 D HA -0.117 4.523 4.640 0.000 0.000 0.201 138 D C 1.344 177.584 176.300 -0.100 0.000 0.980 138 D CA 0.872 54.821 54.000 -0.085 0.000 0.842 138 D CB 0.035 40.780 40.800 -0.092 0.000 0.948 138 D HN 0.037 nan 8.370 nan 0.000 0.472 139 K N -0.196 120.130 120.400 -0.125 0.000 2.458 139 K HA 0.190 4.511 4.320 0.000 0.000 0.194 139 K C 1.029 177.579 176.600 -0.084 0.000 1.024 139 K CA 0.330 56.546 56.287 -0.118 0.000 1.108 139 K CB 0.409 32.822 32.500 -0.144 0.000 0.846 139 K HN 0.157 nan 8.250 nan 0.000 0.518 140 G N 1.955 110.713 108.800 -0.070 0.000 2.176 140 G HA2 -0.260 3.700 3.960 0.000 0.000 0.252 140 G HA3 -0.260 3.700 3.960 0.000 0.000 0.252 140 G C 0.014 174.890 174.900 -0.041 0.000 1.024 140 G CA -0.111 44.961 45.100 -0.047 0.000 0.755 140 G HN 0.316 nan 8.290 nan 0.000 0.507 141 I N 1.137 121.675 120.570 -0.052 0.000 2.331 141 I HA 0.259 4.429 4.170 0.000 0.000 0.292 141 I C -0.089 176.026 176.117 -0.005 0.000 0.998 141 I CA -0.860 60.416 61.300 -0.040 0.000 1.267 141 I CB 0.900 38.855 38.000 -0.075 0.000 1.386 141 I HN -0.035 nan 8.210 nan 0.000 0.476 142 D N 5.721 126.129 120.400 0.013 0.000 2.339 142 D HA 0.016 4.657 4.640 0.000 0.000 0.245 142 D C 1.024 177.370 176.300 0.077 0.000 1.115 142 D CA -0.167 53.853 54.000 0.034 0.000 0.917 142 D CB 1.256 42.069 40.800 0.022 0.000 1.192 142 D HN 0.464 nan 8.370 nan 0.000 0.428 143 K N 2.014 122.473 120.400 0.098 0.000 2.152 143 K HA -0.174 4.146 4.320 0.000 0.000 0.206 143 K C 1.447 178.122 176.600 0.126 0.000 1.048 143 K CA 1.121 57.505 56.287 0.161 0.000 0.933 143 K CB 0.130 32.664 32.500 0.056 0.000 0.721 143 K HN 0.349 nan 8.250 nan 0.000 0.447 144 K N -0.307 120.135 120.400 0.070 0.000 2.442 144 K HA -0.096 4.225 4.320 0.000 0.000 0.198 144 K C 0.187 176.822 176.600 0.059 0.000 1.042 144 K CA 1.313 57.633 56.287 0.056 0.000 0.958 144 K CB -0.210 32.310 32.500 0.033 0.000 0.766 144 K HN 0.254 nan 8.250 nan 0.000 0.474 145 N N 1.089 119.827 118.700 0.064 0.000 2.321 145 N HA 0.109 4.849 4.740 0.000 0.000 0.242 145 N C -1.348 174.204 175.510 0.070 0.000 1.141 145 N CA -0.396 52.687 53.050 0.055 0.000 0.864 145 N CB 1.194 39.702 38.487 0.035 0.000 1.100 145 N HN -0.103 nan 8.380 nan 0.000 0.510 146 V N 1.369 121.345 119.914 0.103 0.000 2.495 146 V HA 0.345 4.465 4.120 0.000 0.000 0.298 146 V C 0.081 176.257 176.094 0.136 0.000 1.031 146 V CA -0.824 61.551 62.300 0.125 0.000 0.871 146 V CB 2.101 34.003 31.823 0.131 0.000 0.988 146 V HN -0.165 nan 8.190 nan 0.000 0.432 147 V N 3.863 123.860 119.914 0.138 0.000 2.481 147 V HA 0.367 4.487 4.120 0.000 0.000 0.286 147 V C 0.155 176.334 176.094 0.141 0.000 1.042 147 V CA -0.641 61.676 62.300 0.028 0.000 0.928 147 V CB 1.808 33.506 31.823 -0.208 0.000 0.986 147 V HN 0.916 nan 8.190 nan 0.000 0.462 148 N N 3.258 122.007 118.700 0.082 0.000 2.420 148 N HA 0.265 5.005 4.740 0.000 0.000 0.249 148 N C -0.099 175.335 175.510 -0.126 0.000 1.033 148 N CA -0.330 52.793 53.050 0.122 0.000 0.944 148 N CB 0.544 39.147 38.487 0.193 0.000 1.113 148 N HN 0.456 nan 8.380 nan 0.000 0.502 149 F N 2.544 122.374 119.950 -0.201 0.000 2.769 149 F HA 0.196 4.723 4.527 0.000 0.000 0.304 149 F C 1.484 177.269 175.800 -0.025 0.000 1.158 149 F CA 0.089 57.947 58.000 -0.236 0.000 1.398 149 F CB 0.041 38.764 39.000 -0.462 0.000 1.094 149 F HN 0.491 nan 8.300 nan 0.000 0.553 150 L N -0.781 120.484 121.223 0.071 0.000 2.554 150 L HA 0.018 4.358 4.340 0.000 0.000 0.226 150 L C 0.848 177.783 176.870 0.108 0.000 1.137 150 L CA 0.329 55.227 54.840 0.097 0.000 0.863 150 L CB -0.399 41.687 42.059 0.046 0.000 0.985 150 L HN 0.033 nan 8.230 nan 0.000 0.451 151 E N 1.032 121.280 120.200 0.080 0.000 2.392 151 E HA -0.028 4.323 4.350 0.000 0.000 0.264 151 E C 0.189 176.877 176.600 0.148 0.000 1.024 151 E CA -0.414 56.032 56.400 0.077 0.000 0.903 151 E CB 0.379 30.084 29.700 0.009 0.000 0.963 151 E HN 0.043 nan 8.360 nan 0.000 0.432 152 N N 2.355 121.106 118.700 0.085 0.000 2.359 152 N HA -0.138 4.602 4.740 0.000 0.000 0.261 152 N C 0.605 176.130 175.510 0.024 0.000 1.267 152 N CA 0.604 53.682 53.050 0.047 0.000 0.864 152 N CB 0.791 39.296 38.487 0.031 0.000 1.063 152 N HN 0.567 nan 8.380 nan 0.000 0.474 153 E N 1.899 122.021 120.200 -0.129 0.000 2.268 153 E HA -0.179 4.171 4.350 0.000 0.000 0.195 153 E C -0.592 175.954 176.600 -0.090 0.000 0.995 153 E CA 0.417 56.670 56.400 -0.245 0.000 0.836 153 E CB 0.131 29.449 29.700 -0.636 0.000 0.763 153 E HN 0.590 nan 8.360 nan 0.000 0.491 154 D N -0.187 120.175 120.400 -0.063 0.000 2.746 154 D HA -0.167 4.473 4.640 0.000 0.000 0.236 154 D C -0.985 175.263 176.300 -0.087 0.000 1.129 154 D CA 0.607 54.581 54.000 -0.044 0.000 0.691 154 D CB -2.155 38.637 40.800 -0.014 0.000 1.077 154 D HN 0.200 nan 8.370 nan 0.000 0.432 155 c N 1.592 120.106 118.600 -0.143 0.000 2.637 155 c HA 0.331 4.902 4.570 0.000 0.000 0.418 155 c C -0.975 172.860 174.090 -0.425 0.000 1.319 155 c CA -1.044 55.139 56.329 -0.243 0.000 1.949 155 c CB 0.300 42.654 42.510 -0.260 0.000 2.639 155 c HN 0.290 nan 8.230 nan 0.000 0.594 156 P HA 0.189 nan 4.420 nan 0.000 0.274 156 P C -0.690 176.324 177.300 -0.477 0.000 1.231 156 P CA 0.134 63.052 63.100 -0.304 0.000 0.790 156 P CB 0.467 32.087 31.700 -0.133 0.000 0.951 157 H N -0.170 118.899 119.070 -0.002 0.000 2.379 157 H HA 0.378 4.934 4.556 0.001 0.000 0.229 157 H C -0.925 174.402 175.328 -0.000 0.000 1.423 157 H CA -0.690 55.357 56.048 -0.002 0.000 1.375 157 H CB -1.117 28.643 29.762 -0.003 0.000 1.592 157 H HN 0.541 nan 8.280 nan 0.000 0.507 158 P HA 0.000 nan 4.420 nan 0.000 0.216 158 P CA 0.000 63.128 63.100 0.047 0.000 0.800 158 P CB 0.000 nan 31.700 nan 0.000 0.726