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 3kop_1_B DATA FIRST_RESID 2 DATA SEQUENCE ARYINITLEK RGVTCKALLL DDVAPRTSKA VWDALPQSSQ VFHGKYARNE DATA SEQUENCE IYNLVPAFAP KEPGAENTTV TPIPGDVCYF TFTSNDLKTP SHXXXXXXXX DATA SEQUENCE XXVQTIVDLA VFYGRNNLLL NGDTGWVPGN VFATIVEGLD EXAAACQDIW DATA SEQUENCE XGGARDETLT FSRAE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.415 177.584 -0.282 0.000 1.274 2 A CA 0.000 51.910 52.037 -0.211 0.000 0.836 2 A CB 0.000 18.902 19.000 -0.163 0.000 0.831 3 R N 0.655 120.886 120.500 -0.448 0.000 2.711 3 R HA 0.730 5.069 4.340 -0.001 0.000 0.284 3 R C -1.639 174.396 176.300 -0.443 0.000 0.968 3 R CA -0.533 55.334 56.100 -0.388 0.000 0.924 3 R CB 1.712 31.615 30.300 -0.662 0.000 1.162 3 R HN 0.666 nan 8.270 nan 0.000 0.465 4 Y N 1.624 122.020 120.300 0.160 0.000 2.462 4 Y HA 0.488 5.038 4.550 -0.002 0.000 0.346 4 Y C 0.273 176.383 175.900 0.351 0.000 0.976 4 Y CA -1.132 57.094 58.100 0.211 0.000 1.044 4 Y CB 1.880 40.423 38.460 0.138 0.000 1.230 4 Y HN 0.469 nan 8.280 nan 0.000 0.455 5 I N -0.310 120.519 120.570 0.431 0.000 2.603 5 I HA 0.661 4.830 4.170 -0.001 0.000 0.300 5 I C -0.995 175.263 176.117 0.236 0.000 1.017 5 I CA -1.032 60.476 61.300 0.346 0.000 1.098 5 I CB 1.936 40.165 38.000 0.383 0.000 1.279 5 I HN 0.429 nan 8.210 nan 0.000 0.437 6 N N 5.206 123.995 118.700 0.149 0.000 2.473 6 N HA 0.608 5.347 4.740 -0.001 0.000 0.291 6 N C -0.953 174.557 175.510 -0.000 0.000 1.083 6 N CA -0.273 52.817 53.050 0.066 0.000 0.951 6 N CB 2.235 40.739 38.487 0.029 0.000 1.164 6 N HN 0.581 nan 8.380 nan 0.000 0.480 7 I N 1.083 121.607 120.570 -0.077 0.000 2.439 7 I HA 0.272 4.441 4.170 -0.001 0.000 0.285 7 I C -0.418 175.573 176.117 -0.210 0.000 1.021 7 I CA -0.427 60.715 61.300 -0.264 0.000 1.091 7 I CB 1.819 39.647 38.000 -0.286 0.000 1.242 7 I HN 0.158 nan 8.210 nan 0.000 0.439 8 T N 6.729 121.139 114.554 -0.240 0.000 2.881 8 T HA 0.532 4.881 4.350 -0.001 0.000 0.290 8 T C -0.333 174.270 174.700 -0.163 0.000 1.000 8 T CA -0.530 61.476 62.100 -0.156 0.000 0.978 8 T CB 1.749 70.551 68.868 -0.109 0.000 0.997 8 T HN 0.282 nan 8.240 nan 0.000 0.443 9 L N 3.375 124.522 121.223 -0.127 0.000 2.261 9 L HA 0.351 4.690 4.340 -0.001 0.000 0.289 9 L C 1.583 178.400 176.870 -0.089 0.000 1.059 9 L CA -0.369 54.403 54.840 -0.113 0.000 0.816 9 L CB 0.805 42.802 42.059 -0.104 0.000 1.191 9 L HN 0.778 nan 8.230 nan 0.000 0.431 10 E N 2.364 122.514 120.200 -0.084 0.000 2.107 10 E HA -0.203 4.146 4.350 -0.001 0.000 0.191 10 E C 1.644 178.209 176.600 -0.058 0.000 0.982 10 E CA 0.948 57.308 56.400 -0.067 0.000 0.809 10 E CB 0.294 29.957 29.700 -0.061 0.000 0.756 10 E HN 0.524 nan 8.360 nan 0.000 0.459 11 K N 1.300 121.662 120.400 -0.063 0.000 2.021 11 K HA -0.057 4.262 4.320 -0.001 0.000 0.205 11 K C 2.138 178.708 176.600 -0.050 0.000 1.047 11 K CA 0.750 57.004 56.287 -0.054 0.000 0.943 11 K CB 0.116 32.581 32.500 -0.058 0.000 0.725 11 K HN -0.118 nan 8.250 nan 0.000 0.439 12 R N -0.462 120.004 120.500 -0.056 0.000 2.193 12 R HA -0.025 4.315 4.340 -0.001 0.000 0.229 12 R C 0.836 177.108 176.300 -0.047 0.000 1.110 12 R CA 0.824 56.893 56.100 -0.050 0.000 0.988 12 R CB -0.175 30.092 30.300 -0.056 0.000 0.871 12 R HN 0.563 nan 8.270 nan 0.000 0.458 13 G N 0.633 109.403 108.800 -0.050 0.000 2.246 13 G HA2 -0.235 3.724 3.960 -0.001 0.000 0.273 13 G HA3 -0.235 3.724 3.960 -0.001 0.000 0.273 13 G C -0.258 174.615 174.900 -0.045 0.000 1.055 13 G CA 0.098 45.171 45.100 -0.045 0.000 0.851 13 G HN 0.156 nan 8.290 nan 0.000 0.500 14 V N 0.286 120.167 119.914 -0.054 0.000 2.417 14 V HA 0.779 4.899 4.120 -0.001 0.000 0.291 14 V C 0.400 176.457 176.094 -0.062 0.000 1.024 14 V CA -0.179 62.089 62.300 -0.053 0.000 0.861 14 V CB 2.003 33.792 31.823 -0.056 0.000 0.985 14 V HN 0.356 nan 8.190 nan 0.000 0.436 15 T N 3.888 118.411 114.554 -0.050 0.000 2.876 15 T HA 0.614 4.963 4.350 -0.001 0.000 0.289 15 T C -0.414 174.264 174.700 -0.036 0.000 1.014 15 T CA -0.417 61.651 62.100 -0.052 0.000 0.986 15 T CB 1.448 70.291 68.868 -0.042 0.000 1.021 15 T HN 1.004 nan 8.240 nan 0.000 0.458 16 C N 1.497 120.777 119.300 -0.032 0.000 3.044 16 C HA 0.905 5.365 4.460 -0.001 0.000 0.315 16 C C -0.844 174.157 174.990 0.018 0.000 1.320 16 C CA -1.135 57.881 59.018 -0.004 0.000 1.582 16 C CB 1.222 28.965 27.740 0.005 0.000 2.039 16 C HN 0.952 nan 8.230 nan 0.000 0.466 17 K N 0.879 121.306 120.400 0.045 0.000 2.324 17 K HA 0.744 5.063 4.320 -0.001 0.000 0.253 17 K C -0.960 175.729 176.600 0.148 0.000 0.932 17 K CA -0.192 56.151 56.287 0.092 0.000 0.799 17 K CB 1.893 34.424 32.500 0.052 0.000 1.154 17 K HN 1.169 nan 8.250 nan 0.000 0.425 18 A N 3.846 126.796 122.820 0.217 0.000 2.371 18 A HA 0.442 4.762 4.320 -0.001 0.000 0.311 18 A C -1.400 176.342 177.584 0.264 0.000 1.068 18 A CA -0.815 51.344 52.037 0.203 0.000 0.744 18 A CB 1.141 20.223 19.000 0.136 0.000 1.239 18 A HN 0.700 nan 8.150 nan 0.000 0.435 19 L N 2.462 123.789 121.223 0.173 0.000 2.410 19 L HA 0.407 4.747 4.340 -0.001 0.000 0.273 19 L C -0.346 176.476 176.870 -0.080 0.000 1.144 19 L CA -0.135 54.648 54.840 -0.097 0.000 0.863 19 L CB 0.436 42.451 42.059 -0.072 0.000 1.140 19 L HN 0.642 nan 8.230 nan 0.000 0.463 20 L N 6.078 127.227 121.223 -0.124 0.000 2.360 20 L HA 0.235 4.574 4.340 -0.001 0.000 0.276 20 L C -0.101 176.738 176.870 -0.051 0.000 1.121 20 L CA 0.371 55.212 54.840 0.002 0.000 0.845 20 L CB 0.448 42.530 42.059 0.039 0.000 1.143 20 L HN 0.589 nan 8.230 nan 0.000 0.452 21 L N 5.653 126.885 121.223 0.015 0.000 2.480 21 L HA 0.136 4.475 4.340 -0.001 0.000 0.243 21 L C 0.770 177.630 176.870 -0.016 0.000 1.315 21 L CA -0.253 54.579 54.840 -0.013 0.000 1.231 21 L CB -0.514 41.547 42.059 0.003 0.000 1.444 21 L HN 0.671 nan 8.230 nan 0.000 0.409 22 D N 1.235 121.599 120.400 -0.060 0.000 2.218 22 D HA -0.182 4.457 4.640 -0.001 0.000 0.204 22 D C 1.574 177.836 176.300 -0.064 0.000 0.976 22 D CA 1.411 55.366 54.000 -0.075 0.000 0.853 22 D CB 0.265 40.987 40.800 -0.130 0.000 0.939 22 D HN 0.614 nan 8.370 nan 0.000 0.481 23 D N 0.606 120.970 120.400 -0.061 0.000 2.084 23 D HA -0.143 4.496 4.640 -0.001 0.000 0.196 23 D C 2.112 178.387 176.300 -0.042 0.000 0.985 23 D CA 1.519 55.489 54.000 -0.051 0.000 0.826 23 D CB -0.766 40.006 40.800 -0.048 0.000 0.978 23 D HN 0.303 nan 8.370 nan 0.000 0.456 24 V N -3.224 116.669 119.914 -0.036 0.000 3.471 24 V HA 0.598 4.717 4.120 -0.001 0.000 0.258 24 V C 1.249 177.325 176.094 -0.030 0.000 1.192 24 V CA 0.351 62.631 62.300 -0.033 0.000 1.116 24 V CB -0.312 31.492 31.823 -0.031 0.000 0.792 24 V HN 0.340 nan 8.190 nan 0.000 0.459 25 A N 1.460 124.268 122.820 -0.019 0.000 3.297 25 A HA 0.657 4.976 4.320 -0.001 0.000 0.304 25 A C -1.259 176.308 177.584 -0.029 0.000 0.963 25 A CA -0.883 51.143 52.037 -0.018 0.000 0.935 25 A CB 0.301 19.321 19.000 0.033 0.000 1.093 25 A HN 0.358 nan 8.150 nan 0.000 0.480 26 P HA -0.185 nan 4.420 nan 0.000 0.216 26 P C 1.340 178.602 177.300 -0.065 0.000 1.153 26 P CA 1.053 64.122 63.100 -0.053 0.000 0.848 26 P CB 0.201 31.869 31.700 -0.054 0.000 0.787 27 R N -0.553 119.896 120.500 -0.085 0.000 2.075 27 R HA -0.024 4.315 4.340 -0.001 0.000 0.232 27 R C 2.418 178.620 176.300 -0.165 0.000 1.126 27 R CA 1.780 57.815 56.100 -0.108 0.000 0.963 27 R CB -1.240 28.989 30.300 -0.119 0.000 0.858 27 R HN 0.222 nan 8.270 nan 0.000 0.435 28 T N 0.513 114.935 114.554 -0.221 0.000 2.812 28 T HA -0.065 4.284 4.350 -0.001 0.000 0.264 28 T C 2.048 176.581 174.700 -0.278 0.000 1.042 28 T CA 1.364 63.228 62.100 -0.394 0.000 1.140 28 T CB -0.109 68.505 68.868 -0.423 0.000 0.870 28 T HN 0.164 nan 8.240 nan 0.000 0.445 29 S N 1.034 116.682 115.700 -0.088 0.000 2.359 29 S HA -0.130 4.339 4.470 -0.001 0.000 0.224 29 S C 2.032 176.667 174.600 0.058 0.000 1.035 29 S CA 1.345 59.570 58.200 0.042 0.000 1.018 29 S CB -0.240 62.998 63.200 0.064 0.000 0.876 29 S HN 0.525 nan 8.310 nan 0.000 0.448 30 K N 1.399 121.808 120.400 0.015 0.000 2.025 30 K HA -0.049 4.270 4.320 -0.001 0.000 0.207 30 K C 2.267 178.932 176.600 0.109 0.000 1.049 30 K CA 1.183 57.508 56.287 0.063 0.000 0.933 30 K CB -0.425 32.083 32.500 0.013 0.000 0.714 30 K HN 0.262 nan 8.250 nan 0.000 0.438 31 A N 0.826 123.676 122.820 0.050 0.000 1.892 31 A HA -0.155 4.165 4.320 -0.001 0.000 0.218 31 A C 2.264 180.005 177.584 0.262 0.000 1.188 31 A CA 2.036 54.157 52.037 0.140 0.000 0.631 31 A CB -0.811 18.212 19.000 0.038 0.000 0.822 31 A HN 0.201 nan 8.150 nan 0.000 0.447 32 V N -1.351 118.639 119.914 0.127 0.000 2.270 32 V HA -0.242 3.877 4.120 -0.001 0.000 0.245 32 V C 2.275 178.359 176.094 -0.017 0.000 1.043 32 V CA 1.710 63.986 62.300 -0.040 0.000 1.014 32 V CB -1.071 30.616 31.823 -0.227 0.000 0.645 32 V HN 0.852 nan 8.190 nan 0.000 0.447 33 W N 1.572 122.842 121.300 -0.049 0.000 2.318 33 W HA -0.226 4.433 4.660 -0.001 0.000 0.313 33 W C 2.016 178.519 176.519 -0.027 0.000 1.221 33 W CA 2.268 59.605 57.345 -0.013 0.000 1.266 33 W CB -0.376 29.091 29.460 0.012 0.000 1.150 33 W HN 0.359 nan 8.180 nan 0.000 0.496 34 D N 0.302 120.817 120.400 0.192 0.000 2.263 34 D HA -0.090 4.549 4.640 -0.001 0.000 0.208 34 D C 1.927 178.202 176.300 -0.041 0.000 0.971 34 D CA 1.585 55.642 54.000 0.096 0.000 0.867 34 D CB -0.447 40.438 40.800 0.143 0.000 0.929 34 D HN 0.184 nan 8.370 nan 0.000 0.492 35 A N -0.206 122.541 122.820 -0.122 0.000 2.348 35 A HA 0.210 4.529 4.320 -0.001 0.000 0.224 35 A C 0.915 178.322 177.584 -0.295 0.000 1.227 35 A CA -0.270 51.640 52.037 -0.211 0.000 0.885 35 A CB 0.053 18.855 19.000 -0.330 0.000 0.933 35 A HN 0.088 nan 8.150 nan 0.000 0.506 36 L N 1.753 122.791 121.223 -0.310 0.000 2.452 36 L HA 0.245 4.584 4.340 -0.001 0.000 0.267 36 L C -1.785 174.953 176.870 -0.219 0.000 1.188 36 L CA -1.569 53.103 54.840 -0.280 0.000 0.821 36 L CB 0.294 42.147 42.059 -0.343 0.000 1.102 36 L HN 0.199 nan 8.230 nan 0.000 0.470 37 P HA 0.181 nan 4.420 nan 0.000 0.277 37 P C -1.405 175.841 177.300 -0.091 0.000 1.240 37 P CA -0.566 62.472 63.100 -0.103 0.000 0.798 37 P CB 1.142 32.806 31.700 -0.061 0.000 0.979 38 Q N 0.382 120.161 119.800 -0.036 0.000 2.340 38 Q HA 0.545 4.884 4.340 -0.001 0.000 0.268 38 Q C -0.863 175.215 176.000 0.130 0.000 1.031 38 Q CA -0.377 55.419 55.803 -0.011 0.000 0.804 38 Q CB 2.440 31.089 28.738 -0.149 0.000 1.286 38 Q HN 0.464 nan 8.270 nan 0.000 0.448 39 S N 1.169 116.926 115.700 0.094 0.000 2.572 39 S HA 0.738 5.207 4.470 -0.001 0.000 0.274 39 S C -1.433 173.209 174.600 0.071 0.000 1.150 39 S CA -0.263 57.989 58.200 0.086 0.000 0.944 39 S CB 1.378 64.597 63.200 0.031 0.000 1.071 39 S HN 0.559 nan 8.310 nan 0.000 0.479 40 S N 2.065 117.803 115.700 0.064 0.000 2.615 40 S HA 0.418 4.887 4.470 -0.001 0.000 0.268 40 S C -1.642 172.934 174.600 -0.041 0.000 1.146 40 S CA -0.580 57.642 58.200 0.038 0.000 0.818 40 S CB 1.435 64.695 63.200 0.101 0.000 1.111 40 S HN 0.918 nan 8.310 nan 0.000 0.465 41 Q N 1.853 121.589 119.800 -0.107 0.000 2.436 41 Q HA 0.140 4.479 4.340 -0.001 0.000 0.326 41 Q C -0.377 175.306 176.000 -0.529 0.000 1.079 41 Q CA 0.604 56.220 55.803 -0.312 0.000 1.049 41 Q CB 0.062 28.585 28.738 -0.358 0.000 1.047 41 Q HN 0.530 nan 8.270 nan 0.000 0.386 42 V N 6.083 125.701 119.914 -0.493 0.000 2.775 42 V HA 0.450 4.569 4.120 -0.001 0.000 0.299 42 V C -0.691 174.885 176.094 -0.863 0.000 1.062 42 V CA -0.001 61.997 62.300 -0.504 0.000 1.063 42 V CB 0.171 31.831 31.823 -0.272 0.000 0.994 42 V HN 0.751 nan 8.190 nan 0.000 0.483 43 F N 4.338 124.030 119.950 -0.430 0.000 2.565 43 F HA 0.454 4.980 4.527 -0.002 0.000 0.313 43 F C 0.083 175.652 175.800 -0.386 0.000 1.091 43 F CA -0.719 56.992 58.000 -0.482 0.000 0.915 43 F CB 1.326 39.788 39.000 -0.897 0.000 1.208 43 F HN 0.494 nan 8.300 nan 0.000 0.453 44 H N 1.045 120.143 119.070 0.046 0.000 2.548 44 H HA 0.358 4.913 4.556 -0.002 0.000 0.331 44 H C 0.165 175.639 175.328 0.243 0.000 1.093 44 H CA -0.149 55.984 56.048 0.142 0.000 1.367 44 H CB 1.437 31.319 29.762 0.200 0.000 1.455 44 H HN 0.831 nan 8.280 nan 0.000 0.519 45 G N 3.215 112.126 108.800 0.186 0.000 2.432 45 G HA2 -0.005 3.954 3.960 -0.001 0.000 0.239 45 G HA3 -0.005 3.954 3.960 -0.001 0.000 0.239 45 G C 0.556 175.619 174.900 0.270 0.000 1.291 45 G CA -0.346 44.873 45.100 0.199 0.000 0.863 45 G HN 0.724 nan 8.290 nan 0.000 0.560 46 K N 0.836 121.307 120.400 0.119 0.000 2.348 46 K HA 0.097 4.416 4.320 -0.001 0.000 0.194 46 K C 1.211 177.890 176.600 0.133 0.000 1.052 46 K CA 0.600 56.976 56.287 0.149 0.000 1.004 46 K CB 0.421 33.014 32.500 0.156 0.000 0.873 46 K HN 0.800 nan 8.250 nan 0.000 0.523 47 Y N -2.967 117.370 120.300 0.061 0.000 2.585 47 Y HA 0.459 5.008 4.550 -0.002 0.000 0.272 47 Y C 1.601 177.536 175.900 0.058 0.000 1.119 47 Y CA -0.220 57.895 58.100 0.025 0.000 1.255 47 Y CB -0.131 38.310 38.460 -0.033 0.000 1.284 47 Y HN -0.150 nan 8.280 nan 0.000 0.499 48 A N 0.972 123.699 122.820 -0.155 0.000 2.278 48 A HA 0.389 4.708 4.320 -0.001 0.000 0.212 48 A C 1.486 179.154 177.584 0.141 0.000 1.213 48 A CA 0.708 52.797 52.037 0.088 0.000 0.840 48 A CB -0.644 18.403 19.000 0.078 0.000 0.866 48 A HN 0.571 nan 8.150 nan 0.000 0.489 49 R N -1.325 119.208 120.500 0.054 0.000 3.891 49 R HA -0.188 4.151 4.340 -0.001 0.000 0.187 49 R C -0.784 175.489 176.300 -0.046 0.000 0.508 49 R CA 1.634 57.748 56.100 0.023 0.000 0.932 49 R CB -1.488 28.820 30.300 0.013 0.000 0.917 49 R HN 0.500 nan 8.270 nan 0.000 0.590 50 N N 2.412 121.009 118.700 -0.171 0.000 3.245 50 N HA 0.078 4.818 4.740 -0.001 0.000 0.296 50 N C -0.935 174.175 175.510 -0.666 0.000 1.254 50 N CA 0.449 53.104 53.050 -0.658 0.000 1.190 50 N CB 0.684 38.705 38.487 -0.778 0.000 1.460 50 N HN 0.251 nan 8.380 nan 0.000 0.538 51 E N 1.654 121.588 120.200 -0.443 0.000 2.292 51 E HA 0.378 4.728 4.350 -0.001 0.000 0.272 51 E C -0.975 175.402 176.600 -0.372 0.000 0.881 51 E CA -0.670 55.413 56.400 -0.528 0.000 0.754 51 E CB 1.894 31.212 29.700 -0.636 0.000 1.201 51 E HN 0.319 nan 8.360 nan 0.000 0.425 52 I N 0.877 121.344 120.570 -0.173 0.000 2.846 52 I HA 0.751 4.920 4.170 -0.001 0.000 0.307 52 I C -1.191 174.999 176.117 0.121 0.000 1.053 52 I CA -0.866 60.385 61.300 -0.082 0.000 1.050 52 I CB 1.624 39.567 38.000 -0.094 0.000 1.239 52 I HN 0.575 nan 8.210 nan 0.000 0.439 53 Y N 1.327 121.662 120.300 0.059 0.000 2.689 53 Y HA 0.712 5.261 4.550 -0.001 0.000 0.333 53 Y C -1.618 174.444 175.900 0.271 0.000 1.208 53 Y CA -1.253 56.953 58.100 0.176 0.000 1.055 53 Y CB 0.629 39.176 38.460 0.145 0.000 1.304 53 Y HN 0.858 nan 8.280 nan 0.000 0.455 54 N N 0.529 119.492 118.700 0.438 0.000 2.577 54 N HA 0.714 5.453 4.740 -0.001 0.000 0.285 54 N C -2.042 173.760 175.510 0.487 0.000 1.309 54 N CA -0.924 52.356 53.050 0.385 0.000 0.798 54 N CB 1.975 40.620 38.487 0.263 0.000 1.463 54 N HN 0.878 nan 8.380 nan 0.000 0.518 55 L N -0.036 121.431 121.223 0.406 0.000 2.381 55 L HA 0.714 5.053 4.340 -0.001 0.000 0.274 55 L C -0.765 176.240 176.870 0.225 0.000 0.988 55 L CA -1.189 53.835 54.840 0.307 0.000 0.824 55 L CB 1.875 44.090 42.059 0.260 0.000 1.263 55 L HN 0.619 nan 8.230 nan 0.000 0.410 56 V N 0.933 120.958 119.914 0.185 0.000 2.925 56 V HA 0.695 4.814 4.120 -0.001 0.000 0.311 56 V C -2.760 173.414 176.094 0.133 0.000 1.104 56 V CA -2.599 59.804 62.300 0.172 0.000 0.954 56 V CB 1.937 33.892 31.823 0.220 0.000 1.022 56 V HN 0.437 nan 8.190 nan 0.000 0.427 57 P HA 0.264 nan 4.420 nan 0.000 0.267 57 P C 0.094 177.425 177.300 0.053 0.000 1.200 57 P CA 0.521 63.666 63.100 0.074 0.000 0.772 57 P CB 0.358 32.103 31.700 0.075 0.000 0.855 58 A N 2.684 125.469 122.820 -0.058 0.000 2.565 58 A HA 0.169 4.488 4.320 -0.001 0.000 0.237 58 A C 0.500 178.013 177.584 -0.119 0.000 1.053 58 A CA 0.345 52.242 52.037 -0.232 0.000 0.755 58 A CB -0.897 17.997 19.000 -0.177 0.000 0.980 58 A HN 0.641 nan 8.150 nan 0.000 0.506 59 F N 0.557 120.521 119.950 0.023 0.000 2.740 59 F HA 0.578 5.104 4.527 -0.002 0.000 0.304 59 F C 1.000 176.816 175.800 0.028 0.000 1.098 59 F CA -0.280 57.732 58.000 0.021 0.000 1.258 59 F CB -0.671 38.335 39.000 0.011 0.000 1.061 59 F HN 0.536 nan 8.300 nan 0.000 0.598 60 A N 1.870 124.702 122.820 0.019 0.000 2.351 60 A HA 0.507 4.826 4.320 -0.001 0.000 0.257 60 A C -1.287 176.317 177.584 0.033 0.000 1.087 60 A CA -1.022 51.073 52.037 0.097 0.000 0.798 60 A CB -0.252 18.763 19.000 0.026 0.000 1.033 60 A HN 0.137 nan 8.150 nan 0.000 0.488 61 P HA -0.048 nan 4.420 nan 0.000 0.218 61 P C -0.155 177.144 177.300 -0.002 0.000 1.149 61 P CA 1.526 64.639 63.100 0.021 0.000 0.817 61 P CB 0.045 31.760 31.700 0.025 0.000 0.785 62 K N -1.635 118.757 120.400 -0.013 0.000 2.523 62 K HA 0.326 4.645 4.320 -0.001 0.000 0.257 62 K C -0.746 175.824 176.600 -0.051 0.000 0.932 62 K CA -0.928 55.342 56.287 -0.030 0.000 0.812 62 K CB 1.808 34.293 32.500 -0.025 0.000 1.326 62 K HN -0.343 nan 8.250 nan 0.000 0.433 63 E N 2.727 122.893 120.200 -0.056 0.000 2.415 63 E HA 0.029 4.378 4.350 -0.001 0.000 0.262 63 E C -1.486 175.050 176.600 -0.108 0.000 1.038 63 E CA -1.677 54.681 56.400 -0.069 0.000 0.921 63 E CB 0.572 30.250 29.700 -0.036 0.000 0.950 63 E HN 0.524 nan 8.360 nan 0.000 0.438 64 P HA -0.040 nan 4.420 nan 0.000 0.225 64 P C 0.579 177.786 177.300 -0.156 0.000 1.156 64 P CA 1.075 64.044 63.100 -0.218 0.000 0.787 64 P CB 0.334 31.797 31.700 -0.395 0.000 0.802 65 G N 0.360 109.084 108.800 -0.127 0.000 2.796 65 G HA2 -0.030 3.929 3.960 -0.001 0.000 0.226 65 G HA3 -0.030 3.929 3.960 -0.001 0.000 0.226 65 G C -0.088 174.749 174.900 -0.105 0.000 1.381 65 G CA -0.458 44.589 45.100 -0.090 0.000 0.867 65 G HN 0.456 nan 8.290 nan 0.000 0.552 66 A N 0.170 122.945 122.820 -0.076 0.000 2.524 66 A HA 0.543 4.862 4.320 -0.001 0.000 0.250 66 A C 0.631 178.163 177.584 -0.086 0.000 1.078 66 A CA 1.657 53.649 52.037 -0.075 0.000 0.761 66 A CB 0.213 19.181 19.000 -0.053 0.000 1.012 66 A HN 1.281 nan 8.150 nan 0.000 0.500 67 E N 2.437 122.580 120.200 -0.096 0.000 2.343 67 E HA 0.264 4.613 4.350 -0.001 0.000 0.286 67 E C -0.527 176.028 176.600 -0.075 0.000 0.915 67 E CA -0.614 55.733 56.400 -0.089 0.000 0.784 67 E CB 0.731 30.364 29.700 -0.112 0.000 1.251 67 E HN 0.746 nan 8.360 nan 0.000 0.407 68 N N 2.330 120.993 118.700 -0.062 0.000 2.714 68 N HA -0.174 4.566 4.740 -0.001 0.000 0.252 68 N C -0.918 174.553 175.510 -0.064 0.000 1.014 68 N CA 1.495 54.513 53.050 -0.054 0.000 0.735 68 N CB -0.908 37.557 38.487 -0.037 0.000 0.924 68 N HN 0.589 nan 8.380 nan 0.000 0.540 69 T N -3.186 111.323 114.554 -0.074 0.000 2.904 69 T HA 0.530 4.879 4.350 -0.001 0.000 0.290 69 T C 0.464 175.110 174.700 -0.089 0.000 1.018 69 T CA -0.047 62.002 62.100 -0.085 0.000 1.075 69 T CB 2.007 70.828 68.868 -0.078 0.000 0.986 69 T HN 0.221 nan 8.240 nan 0.000 0.523 70 T N 0.159 114.657 114.554 -0.093 0.000 2.903 70 T HA 0.496 4.845 4.350 -0.001 0.000 0.299 70 T C 0.579 175.242 174.700 -0.061 0.000 1.093 70 T CA -0.281 61.760 62.100 -0.099 0.000 1.002 70 T CB 1.436 70.232 68.868 -0.120 0.000 1.127 70 T HN 1.014 nan 8.240 nan 0.000 0.488 71 V N 0.800 120.667 119.914 -0.079 0.000 3.427 71 V HA 0.403 4.522 4.120 -0.001 0.000 0.305 71 V C 0.662 176.783 176.094 0.046 0.000 1.412 71 V CA 0.453 62.770 62.300 0.030 0.000 1.086 71 V CB -0.188 31.606 31.823 -0.048 0.000 0.964 71 V HN 0.946 nan 8.190 nan 0.000 0.439 72 T N 0.064 114.583 114.554 -0.058 0.000 3.466 72 T HA 0.495 4.844 4.350 -0.001 0.000 0.297 72 T C -2.532 172.069 174.700 -0.165 0.000 1.640 72 T CA -1.509 60.551 62.100 -0.068 0.000 1.631 72 T CB 0.620 69.455 68.868 -0.055 0.000 0.928 72 T HN 0.371 nan 8.240 nan 0.000 0.688 73 P HA 0.434 nan 4.420 nan 0.000 0.275 73 P C 0.167 177.258 177.300 -0.348 0.000 1.228 73 P CA -0.611 62.182 63.100 -0.512 0.000 0.786 73 P CB 1.062 31.970 31.700 -1.320 0.000 0.927 74 I N -1.283 119.165 120.570 -0.203 0.000 3.023 74 I HA 0.649 4.818 4.170 -0.001 0.000 0.312 74 I C -2.770 173.353 176.117 0.010 0.000 1.056 74 I CA -3.736 57.519 61.300 -0.076 0.000 1.033 74 I CB 1.686 39.655 38.000 -0.050 0.000 1.233 74 I HN -0.009 nan 8.210 nan 0.000 0.462 75 P HA 0.145 nan 4.420 nan 0.000 0.264 75 P C 0.609 177.962 177.300 0.088 0.000 1.193 75 P CA 1.170 64.319 63.100 0.081 0.000 0.763 75 P CB 0.583 32.320 31.700 0.060 0.000 0.810 76 G N 2.088 110.965 108.800 0.130 0.000 2.213 76 G HA2 -0.189 3.771 3.960 -0.001 0.000 0.236 76 G HA3 -0.189 3.771 3.960 -0.001 0.000 0.236 76 G C -0.034 174.926 174.900 0.101 0.000 0.991 76 G CA -0.372 44.791 45.100 0.106 0.000 0.629 76 G HN 0.488 nan 8.290 nan 0.000 0.517 77 D N 0.585 121.060 120.400 0.125 0.000 2.424 77 D HA 0.456 5.095 4.640 -0.001 0.000 0.244 77 D C 0.442 176.853 176.300 0.185 0.000 1.134 77 D CA 0.353 54.416 54.000 0.104 0.000 0.881 77 D CB 1.694 42.532 40.800 0.063 0.000 1.191 77 D HN 0.240 nan 8.370 nan 0.000 0.445 78 V N 2.918 122.840 119.914 0.012 0.000 2.409 78 V HA 0.343 4.462 4.120 -0.001 0.000 0.291 78 V C 0.124 176.124 176.094 -0.157 0.000 1.020 78 V CA -0.740 61.530 62.300 -0.049 0.000 0.848 78 V CB 1.617 33.273 31.823 -0.278 0.000 0.990 78 V HN 0.656 nan 8.190 nan 0.000 0.430 79 C N 4.213 123.625 119.300 0.186 0.000 2.529 79 C HA 0.691 5.150 4.460 -0.001 0.000 0.329 79 C C -0.697 174.550 174.990 0.428 0.000 1.194 79 C CA -0.846 58.309 59.018 0.228 0.000 1.779 79 C CB 1.591 29.431 27.740 0.166 0.000 2.322 79 C HN 0.820 nan 8.230 nan 0.000 0.500 80 Y N 1.632 121.991 120.300 0.099 0.000 2.350 80 Y HA 0.743 5.292 4.550 -0.001 0.000 0.338 80 Y C -1.331 174.353 175.900 -0.359 0.000 0.961 80 Y CA -1.273 56.827 58.100 0.001 0.000 1.100 80 Y CB 0.597 39.021 38.460 -0.060 0.000 1.179 80 Y HN 0.607 nan 8.280 nan 0.000 0.454 81 F N 2.869 122.817 119.950 -0.002 0.000 2.540 81 F HA 0.503 5.029 4.527 -0.002 0.000 0.317 81 F C -0.017 175.517 175.800 -0.445 0.000 1.104 81 F CA -0.946 56.908 58.000 -0.243 0.000 0.913 81 F CB 2.172 40.855 39.000 -0.528 0.000 1.170 81 F HN 0.281 nan 8.300 nan 0.000 0.450 82 T N 3.866 118.307 114.554 -0.189 0.000 2.744 82 T HA 0.590 4.940 4.350 -0.001 0.000 0.291 82 T C -0.862 173.650 174.700 -0.312 0.000 0.957 82 T CA -0.201 61.795 62.100 -0.173 0.000 1.002 82 T CB 0.168 69.027 68.868 -0.014 0.000 0.919 82 T HN 0.200 nan 8.240 nan 0.000 0.468 83 F N 1.262 121.232 119.950 0.033 0.000 2.631 83 F HA 0.638 5.165 4.527 -0.001 0.000 0.328 83 F C 0.971 176.768 175.800 -0.005 0.000 1.067 83 F CA -1.040 56.971 58.000 0.018 0.000 0.969 83 F CB 1.699 40.690 39.000 -0.014 0.000 1.332 83 F HN 0.521 nan 8.300 nan 0.000 0.490 84 T N -2.874 111.820 114.554 0.234 0.000 2.948 84 T HA 0.332 4.682 4.350 -0.001 0.000 0.285 84 T C 0.776 175.516 174.700 0.066 0.000 1.019 84 T CA -0.397 61.770 62.100 0.112 0.000 1.013 84 T CB 1.346 70.263 68.868 0.081 0.000 1.117 84 T HN 0.445 nan 8.240 nan 0.000 0.533 85 S N 1.028 116.743 115.700 0.025 0.000 2.387 85 S HA -0.184 4.285 4.470 -0.001 0.000 0.230 85 S C 1.861 176.441 174.600 -0.034 0.000 1.035 85 S CA 1.693 59.884 58.200 -0.015 0.000 1.014 85 S CB -0.846 62.349 63.200 -0.008 0.000 0.836 85 S HN 0.817 nan 8.310 nan 0.000 0.466 86 N N 1.294 119.992 118.700 -0.004 0.000 2.149 86 N HA -0.119 4.620 4.740 -0.001 0.000 0.188 86 N C 1.283 176.785 175.510 -0.014 0.000 1.019 86 N CA 1.317 54.365 53.050 -0.003 0.000 0.857 86 N CB -0.140 38.358 38.487 0.017 0.000 0.997 86 N HN 0.367 nan 8.380 nan 0.000 0.426 87 D N 0.199 120.592 120.400 -0.010 0.000 2.144 87 D HA -0.087 4.552 4.640 -0.001 0.000 0.199 87 D C 1.701 177.880 176.300 -0.202 0.000 0.984 87 D CA 1.006 54.978 54.000 -0.047 0.000 0.834 87 D CB 0.193 41.018 40.800 0.041 0.000 0.955 87 D HN 0.335 nan 8.370 nan 0.000 0.465 88 L N -0.115 120.919 121.223 -0.315 0.000 2.526 88 L HA 0.078 4.418 4.340 -0.001 0.000 0.210 88 L C 1.774 178.387 176.870 -0.428 0.000 1.048 88 L CA 0.228 54.691 54.840 -0.627 0.000 0.852 88 L CB 0.061 41.769 42.059 -0.585 0.000 1.128 88 L HN -0.236 nan 8.230 nan 0.000 0.482 89 K N 2.155 122.433 120.400 -0.203 0.000 2.715 89 K HA 0.296 4.615 4.320 -0.001 0.000 0.248 89 K C 0.305 176.878 176.600 -0.045 0.000 1.276 89 K CA 0.350 56.571 56.287 -0.110 0.000 1.209 89 K CB -1.636 30.824 32.500 -0.067 0.000 1.509 89 K HN 0.431 nan 8.250 nan 0.000 0.261 90 T N -2.551 112.005 114.554 0.002 0.000 2.912 90 T HA 0.563 4.912 4.350 -0.001 0.000 0.288 90 T C -1.830 172.906 174.700 0.060 0.000 1.030 90 T CA -1.680 60.453 62.100 0.056 0.000 1.020 90 T CB 1.932 70.865 68.868 0.108 0.000 1.056 90 T HN 0.073 nan 8.240 nan 0.000 0.480 91 P HA -0.170 nan 4.420 nan 0.000 0.215 91 P C 1.988 179.297 177.300 0.015 0.000 1.157 91 P CA 1.717 64.828 63.100 0.019 0.000 0.874 91 P CB -0.188 31.514 31.700 0.004 0.000 0.790 92 S N -2.123 113.571 115.700 -0.012 0.000 2.423 92 S HA -0.215 4.254 4.470 -0.001 0.000 0.238 92 S C 1.000 175.535 174.600 -0.108 0.000 1.028 92 S CA 0.988 59.144 58.200 -0.075 0.000 1.000 92 S CB -1.448 61.669 63.200 -0.137 0.000 0.797 92 S HN 0.270 nan 8.310 nan 0.000 0.487 105 Q N 1.414 121.223 119.800 0.015 0.000 2.227 105 Q HA 0.686 5.025 4.340 -0.001 0.000 0.245 105 Q C -0.370 175.642 176.000 0.021 0.000 0.926 105 Q CA -0.523 55.290 55.803 0.016 0.000 0.895 105 Q CB 1.696 30.443 28.738 0.016 0.000 1.230 105 Q HN 0.827 nan 8.270 nan 0.000 0.450 106 T N 3.008 117.570 114.554 0.013 0.000 2.771 106 T HA 0.436 4.785 4.350 -0.001 0.000 0.291 106 T C -0.258 174.443 174.700 0.003 0.000 0.954 106 T CA -0.399 61.707 62.100 0.010 0.000 1.045 106 T CB 0.332 69.190 68.868 -0.016 0.000 0.917 106 T HN 0.275 nan 8.240 nan 0.000 0.484 107 I N 3.273 123.863 120.570 0.033 0.000 2.569 107 I HA 0.478 4.647 4.170 -0.001 0.000 0.296 107 I C -0.198 175.931 176.117 0.020 0.000 1.028 107 I CA -1.073 60.254 61.300 0.044 0.000 1.082 107 I CB 1.950 40.003 38.000 0.089 0.000 1.264 107 I HN 0.300 nan 8.210 nan 0.000 0.429 108 V N 4.020 123.906 119.914 -0.047 0.000 2.459 108 V HA 0.334 4.453 4.120 -0.001 0.000 0.295 108 V C -0.328 175.783 176.094 0.028 0.000 1.029 108 V CA -0.584 61.607 62.300 -0.180 0.000 0.874 108 V CB 2.136 33.647 31.823 -0.521 0.000 0.985 108 V HN 0.690 nan 8.190 nan 0.000 0.438 109 D N 4.800 125.267 120.400 0.111 0.000 2.303 109 D HA 0.411 5.050 4.640 -0.001 0.000 0.236 109 D C -0.860 175.611 176.300 0.286 0.000 1.068 109 D CA -0.258 53.922 54.000 0.299 0.000 0.830 109 D CB 1.403 42.447 40.800 0.407 0.000 1.109 109 D HN 0.390 nan 8.370 nan 0.000 0.496 110 L N 2.877 124.267 121.223 0.278 0.000 2.280 110 L HA 0.672 5.011 4.340 -0.001 0.000 0.287 110 L C 0.150 177.303 176.870 0.473 0.000 1.023 110 L CA -0.818 54.169 54.840 0.244 0.000 0.819 110 L CB 1.558 43.496 42.059 -0.202 0.000 1.212 110 L HN 0.410 nan 8.230 nan 0.000 0.420 111 A N 3.795 126.917 122.820 0.504 0.000 2.365 111 A HA 0.846 5.166 4.320 -0.001 0.000 0.318 111 A C -0.818 176.951 177.584 0.307 0.000 1.091 111 A CA -0.527 51.757 52.037 0.411 0.000 0.763 111 A CB 1.863 21.109 19.000 0.409 0.000 1.248 111 A HN 0.377 nan 8.150 nan 0.000 0.442 112 V N 2.080 122.066 119.914 0.119 0.000 2.448 112 V HA 0.422 4.541 4.120 -0.001 0.000 0.295 112 V C -1.156 174.849 176.094 -0.148 0.000 1.025 112 V CA -0.215 62.146 62.300 0.101 0.000 0.859 112 V CB 1.004 32.898 31.823 0.118 0.000 0.988 112 V HN 0.709 nan 8.190 nan 0.000 0.431 113 F N 5.111 125.145 119.950 0.140 0.000 2.405 113 F HA 0.366 4.892 4.527 -0.000 0.000 0.355 113 F C 0.729 176.580 175.800 0.085 0.000 1.121 113 F CA -0.468 57.568 58.000 0.061 0.000 1.112 113 F CB 0.982 39.992 39.000 0.017 0.000 1.126 113 F HN 0.699 nan 8.300 nan 0.000 0.481 114 Y N 0.531 120.897 120.300 0.110 0.000 2.444 114 Y HA 0.699 5.248 4.550 -0.001 0.000 0.249 114 Y C 0.593 176.542 175.900 0.081 0.000 1.134 114 Y CA -0.397 57.748 58.100 0.075 0.000 1.261 114 Y CB -0.073 38.404 38.460 0.027 0.000 1.143 114 Y HN 0.437 nan 8.280 nan 0.000 0.523 115 G N 1.057 109.733 108.800 -0.206 0.000 2.866 115 G HA2 0.600 4.559 3.960 -0.001 0.000 0.289 115 G HA3 0.600 4.559 3.960 -0.001 0.000 0.289 115 G C -1.338 173.520 174.900 -0.070 0.000 1.396 115 G CA -1.374 43.645 45.100 -0.134 0.000 0.848 115 G HN 0.344 nan 8.290 nan 0.000 0.515 116 R N -1.881 118.589 120.500 -0.049 0.000 2.944 116 R HA 0.605 4.944 4.340 -0.001 0.000 0.233 116 R C -0.341 175.942 176.300 -0.028 0.000 1.346 116 R CA -0.446 55.638 56.100 -0.027 0.000 1.082 116 R CB 0.318 30.611 30.300 -0.012 0.000 1.434 116 R HN 0.307 nan 8.270 nan 0.000 0.510 117 N N 0.162 118.852 118.700 -0.016 0.000 2.738 117 N HA -0.152 4.588 4.740 -0.001 0.000 0.249 117 N C -1.576 173.940 175.510 0.009 0.000 1.047 117 N CA 0.913 53.962 53.050 -0.002 0.000 0.707 117 N CB -1.523 36.963 38.487 -0.002 0.000 0.937 117 N HN 0.641 nan 8.380 nan 0.000 0.545 118 N N 0.532 119.239 118.700 0.011 0.000 2.405 118 N HA 0.569 5.308 4.740 -0.001 0.000 0.299 118 N C -0.116 175.436 175.510 0.070 0.000 1.075 118 N CA -0.366 52.713 53.050 0.048 0.000 0.884 118 N CB 1.734 40.254 38.487 0.055 0.000 1.194 118 N HN 0.137 nan 8.380 nan 0.000 0.491 119 L N 1.640 122.945 121.223 0.137 0.000 2.381 119 L HA 0.415 4.754 4.340 -0.001 0.000 0.274 119 L C -0.086 176.956 176.870 0.286 0.000 0.988 119 L CA -0.577 54.392 54.840 0.216 0.000 0.824 119 L CB 2.102 44.274 42.059 0.189 0.000 1.263 119 L HN 0.302 nan 8.230 nan 0.000 0.410 120 L N 5.398 126.840 121.223 0.366 0.000 2.399 120 L HA 0.331 4.670 4.340 -0.001 0.000 0.257 120 L C -0.904 176.228 176.870 0.436 0.000 1.236 120 L CA -0.025 55.082 54.840 0.445 0.000 1.144 120 L CB 0.336 42.660 42.059 0.442 0.000 1.379 120 L HN 0.361 nan 8.230 nan 0.000 0.414 121 L N 3.319 124.672 121.223 0.217 0.000 2.493 121 L HA 0.563 4.902 4.340 -0.001 0.000 0.265 121 L C -0.984 175.687 176.870 -0.331 0.000 0.954 121 L CA -0.338 54.400 54.840 -0.169 0.000 0.844 121 L CB 1.952 43.693 42.059 -0.530 0.000 1.302 121 L HN 0.443 nan 8.230 nan 0.000 0.405 122 N N 1.762 120.173 118.700 -0.481 0.000 2.774 122 N HA 0.616 5.355 4.740 -0.001 0.000 0.264 122 N C 0.186 175.457 175.510 -0.400 0.000 1.415 122 N CA -0.297 52.371 53.050 -0.636 0.000 0.815 122 N CB 1.218 38.950 38.487 -1.257 0.000 1.514 122 N HN 0.521 nan 8.380 nan 0.000 0.523 123 G N -1.354 107.242 108.800 -0.341 0.000 2.985 123 G HA2 -0.003 3.956 3.960 -0.001 0.000 0.209 123 G HA3 -0.003 3.956 3.960 -0.001 0.000 0.209 123 G C -0.040 174.746 174.900 -0.191 0.000 1.165 123 G CA 0.058 45.022 45.100 -0.226 0.000 0.776 123 G HN 0.604 nan 8.290 nan 0.000 0.541 124 D N -0.288 119.978 120.400 -0.223 0.000 2.149 124 D HA 0.010 4.649 4.640 -0.001 0.000 0.206 124 D C 1.915 178.156 176.300 -0.098 0.000 0.967 124 D CA 1.223 55.136 54.000 -0.146 0.000 0.848 124 D CB 0.226 40.940 40.800 -0.143 0.000 0.998 124 D HN 0.232 nan 8.370 nan 0.000 0.474 125 T N -1.705 112.785 114.554 -0.108 0.000 3.080 125 T HA 0.435 4.784 4.350 -0.001 0.000 0.280 125 T C 0.709 175.377 174.700 -0.052 0.000 0.926 125 T CA 0.800 62.873 62.100 -0.045 0.000 0.883 125 T CB 0.340 69.219 68.868 0.018 0.000 1.194 125 T HN 0.331 nan 8.240 nan 0.000 0.541 126 G N 1.067 109.783 108.800 -0.139 0.000 2.545 126 G HA2 -0.187 3.773 3.960 -0.001 0.000 0.240 126 G HA3 -0.187 3.773 3.960 -0.001 0.000 0.240 126 G C -0.785 174.015 174.900 -0.167 0.000 1.172 126 G CA -0.333 44.639 45.100 -0.212 0.000 0.949 126 G HN 0.421 nan 8.290 nan 0.000 0.574 127 W N 0.874 122.178 121.300 0.007 0.000 2.216 127 W HA 0.464 5.123 4.660 -0.001 0.000 0.326 127 W C 0.737 177.305 176.519 0.082 0.000 1.319 127 W CA 0.261 57.631 57.345 0.041 0.000 1.213 127 W CB 1.245 30.729 29.460 0.039 0.000 1.171 127 W HN 0.781 nan 8.180 nan 0.000 0.557 128 V N 2.155 122.322 119.914 0.422 0.000 2.380 128 V HA 0.364 4.483 4.120 -0.001 0.000 0.268 128 V C -2.583 173.785 176.094 0.458 0.000 1.008 128 V CA -2.849 59.684 62.300 0.390 0.000 0.823 128 V CB 0.200 32.256 31.823 0.388 0.000 1.053 128 V HN 0.260 nan 8.190 nan 0.000 0.446 129 P HA 0.408 nan 4.420 nan 0.000 0.271 129 P C 0.483 177.855 177.300 0.121 0.000 1.216 129 P CA 0.748 63.960 63.100 0.187 0.000 0.776 129 P CB 1.084 32.819 31.700 0.058 0.000 0.881 130 G N 1.608 110.348 108.800 -0.100 0.000 2.452 130 G HA2 0.314 4.273 3.960 -0.001 0.000 0.324 130 G HA3 0.314 4.273 3.960 -0.001 0.000 0.324 130 G C -0.697 174.003 174.900 -0.334 0.000 1.214 130 G CA -0.569 44.112 45.100 -0.699 0.000 0.947 130 G HN 0.295 nan 8.290 nan 0.000 0.478 131 N N 0.575 119.111 118.700 -0.272 0.000 2.431 131 N HA 0.177 4.917 4.740 -0.001 0.000 0.265 131 N C 0.103 175.624 175.510 0.018 0.000 1.184 131 N CA -0.148 52.846 53.050 -0.092 0.000 0.943 131 N CB 1.681 40.118 38.487 -0.085 0.000 1.080 131 N HN 0.163 nan 8.380 nan 0.000 0.477 132 V N 4.722 124.634 119.914 -0.003 0.000 2.405 132 V HA 0.112 4.231 4.120 -0.001 0.000 0.264 132 V C 0.704 176.839 176.094 0.068 0.000 1.048 132 V CA -0.110 62.192 62.300 0.003 0.000 0.966 132 V CB -0.667 31.128 31.823 -0.047 0.000 1.015 132 V HN 0.650 nan 8.190 nan 0.000 0.477 133 F N 2.665 122.622 119.950 0.012 0.000 2.728 133 F HA 0.869 5.395 4.527 -0.001 0.000 0.314 133 F C 0.432 176.259 175.800 0.045 0.000 1.094 133 F CA -0.054 57.953 58.000 0.011 0.000 1.217 133 F CB 0.235 39.241 39.000 0.011 0.000 1.056 133 F HN 0.423 nan 8.300 nan 0.000 0.577 134 A N 0.105 122.639 122.820 -0.477 0.000 2.606 134 A HA 0.746 5.065 4.320 -0.001 0.000 0.293 134 A C -1.028 176.466 177.584 -0.151 0.000 1.082 134 A CA -0.588 51.294 52.037 -0.258 0.000 0.685 134 A CB 1.046 19.886 19.000 -0.266 0.000 1.284 134 A HN 0.097 nan 8.150 nan 0.000 0.408 135 T N 1.726 116.252 114.554 -0.046 0.000 2.840 135 T HA 0.470 4.819 4.350 -0.001 0.000 0.287 135 T C -0.249 174.481 174.700 0.050 0.000 0.991 135 T CA -0.098 62.003 62.100 0.002 0.000 0.964 135 T CB 0.569 69.442 68.868 0.008 0.000 0.954 135 T HN 0.474 nan 8.240 nan 0.000 0.438 136 I N 3.725 124.332 120.570 0.062 0.000 2.587 136 I HA 0.048 4.218 4.170 -0.001 0.000 0.284 136 I C 1.502 177.668 176.117 0.082 0.000 1.134 136 I CA 0.054 61.402 61.300 0.081 0.000 1.410 136 I CB 0.890 38.937 38.000 0.078 0.000 1.392 136 I HN 0.543 nan 8.210 nan 0.000 0.545 137 V N 1.012 120.985 119.914 0.100 0.000 3.635 137 V HA 0.222 4.341 4.120 -0.001 0.000 0.266 137 V C 0.301 176.427 176.094 0.054 0.000 1.316 137 V CA 0.206 62.559 62.300 0.089 0.000 1.060 137 V CB 0.265 32.173 31.823 0.141 0.000 0.820 137 V HN 0.596 nan 8.190 nan 0.000 0.447 138 E N -0.373 119.854 120.200 0.045 0.000 2.331 138 E HA 0.613 4.963 4.350 -0.001 0.000 0.275 138 E C 0.542 177.155 176.600 0.022 0.000 0.895 138 E CA -0.228 56.184 56.400 0.020 0.000 0.753 138 E CB 0.908 30.605 29.700 -0.005 0.000 1.216 138 E HN 1.387 nan 8.360 nan 0.000 0.434 139 G N 0.574 109.384 108.800 0.016 0.000 2.143 139 G HA2 -0.297 3.662 3.960 -0.001 0.000 0.249 139 G HA3 -0.297 3.662 3.960 -0.001 0.000 0.249 139 G C 0.744 175.657 174.900 0.021 0.000 0.981 139 G CA 0.436 45.543 45.100 0.012 0.000 0.665 139 G HN 0.665 nan 8.290 nan 0.000 0.528 140 L N 0.941 122.186 121.223 0.036 0.000 2.012 140 L HA 0.054 4.393 4.340 -0.001 0.000 0.210 140 L C 2.301 179.204 176.870 0.054 0.000 1.073 140 L CA 2.995 57.867 54.840 0.054 0.000 0.748 140 L CB -0.444 41.655 42.059 0.067 0.000 0.891 140 L HN 0.268 nan 8.230 nan 0.000 0.431 141 D N -0.620 119.806 120.400 0.044 0.000 2.104 141 D HA -0.125 4.514 4.640 -0.001 0.000 0.194 141 D C 1.044 177.359 176.300 0.026 0.000 0.994 141 D CA 0.848 54.873 54.000 0.042 0.000 0.830 141 D CB -0.134 40.687 40.800 0.034 0.000 0.959 141 D HN 0.444 nan 8.370 nan 0.000 0.452 145 A N 0.691 123.485 122.820 -0.043 0.000 1.908 145 A HA 0.246 4.565 4.320 -0.001 0.000 0.218 145 A C 2.365 179.911 177.584 -0.064 0.000 1.181 145 A CA 2.638 54.660 52.037 -0.026 0.000 0.627 145 A CB -0.992 18.007 19.000 -0.002 0.000 0.818 145 A HN 1.649 nan 8.150 nan 0.000 0.445 146 A N -1.135 121.631 122.820 -0.091 0.000 1.933 146 A HA -0.150 4.170 4.320 -0.001 0.000 0.218 146 A C 2.260 179.762 177.584 -0.137 0.000 1.175 146 A CA 1.661 53.641 52.037 -0.094 0.000 0.628 146 A CB -1.176 17.770 19.000 -0.088 0.000 0.814 146 A HN 0.614 nan 8.150 nan 0.000 0.444 147 C N -0.792 118.334 119.300 -0.290 0.000 2.435 147 C HA -0.061 4.398 4.460 -0.001 0.000 0.279 147 C C 2.800 177.670 174.990 -0.201 0.000 1.321 147 C CA 0.885 59.650 59.018 -0.423 0.000 1.752 147 C CB -0.996 26.023 27.740 -1.202 0.000 1.959 147 C HN 0.590 nan 8.230 nan 0.000 0.500 148 Q N 0.730 120.437 119.800 -0.154 0.000 2.119 148 Q HA -0.188 4.152 4.340 -0.001 0.000 0.201 148 Q C 1.635 177.748 176.000 0.188 0.000 0.972 148 Q CA 1.723 57.626 55.803 0.167 0.000 0.847 148 Q CB -0.573 28.278 28.738 0.188 0.000 0.903 148 Q HN 0.705 nan 8.270 nan 0.000 0.433 149 D N 0.304 120.739 120.400 0.059 0.000 2.178 149 D HA -0.071 4.568 4.640 -0.001 0.000 0.202 149 D C 1.788 178.103 176.300 0.026 0.000 0.974 149 D CA 0.562 54.577 54.000 0.026 0.000 0.841 149 D CB 0.009 40.804 40.800 -0.009 0.000 0.953 149 D HN 0.172 nan 8.370 nan 0.000 0.478 150 I N -0.364 120.237 120.570 0.053 0.000 2.286 150 I HA -0.073 4.096 4.170 -0.001 0.000 0.245 150 I C 1.216 177.415 176.117 0.136 0.000 1.104 150 I CA 0.046 61.390 61.300 0.074 0.000 1.397 150 I CB -0.222 37.829 38.000 0.085 0.000 1.072 150 I HN 0.223 nan 8.210 nan 0.000 0.417 154 G N -0.736 108.033 108.800 -0.051 0.000 2.712 154 G HA2 0.394 4.353 3.960 -0.001 0.000 0.683 154 G HA3 0.394 4.353 3.960 -0.001 0.000 0.683 154 G C 0.508 175.391 174.900 -0.029 0.000 1.320 154 G CA 0.498 45.579 45.100 -0.032 0.000 0.847 154 G HN 1.597 nan 8.290 nan 0.000 0.553 155 A N -0.117 122.679 122.820 -0.040 0.000 2.508 155 A HA 0.508 4.827 4.320 -0.001 0.000 0.257 155 A C 1.193 178.712 177.584 -0.109 0.000 1.226 155 A CA 0.333 52.317 52.037 -0.088 0.000 0.947 155 A CB 0.111 19.032 19.000 -0.133 0.000 1.079 155 A HN 0.641 nan 8.150 nan 0.000 0.531 156 R N 1.844 122.300 120.500 -0.074 0.000 2.502 156 R HA 0.063 4.402 4.340 -0.001 0.000 0.292 156 R C -0.473 175.783 176.300 -0.074 0.000 0.998 156 R CA 0.427 56.486 56.100 -0.068 0.000 1.056 156 R CB -0.344 29.929 30.300 -0.046 0.000 0.939 156 R HN 0.399 nan 8.270 nan 0.000 0.411 157 D N 0.070 120.423 120.400 -0.078 0.000 3.059 157 D HA -0.199 4.440 4.640 -0.001 0.000 0.220 157 D C -0.047 176.203 176.300 -0.084 0.000 1.169 157 D CA 1.302 55.259 54.000 -0.072 0.000 0.902 157 D CB -0.408 40.360 40.800 -0.053 0.000 1.116 157 D HN 0.551 nan 8.370 nan 0.000 0.417 158 E N 0.084 120.217 120.200 -0.112 0.000 2.179 158 E HA 0.553 4.903 4.350 -0.001 0.000 0.275 158 E C -0.948 175.564 176.600 -0.147 0.000 0.945 158 E CA -0.267 56.062 56.400 -0.118 0.000 0.792 158 E CB 1.167 30.796 29.700 -0.119 0.000 1.125 158 E HN -0.079 nan 8.360 nan 0.000 0.397 159 T N 4.178 118.660 114.554 -0.121 0.000 2.841 159 T HA 0.401 4.750 4.350 -0.001 0.000 0.285 159 T C -1.162 173.473 174.700 -0.109 0.000 0.991 159 T CA -0.614 61.418 62.100 -0.112 0.000 0.966 159 T CB 0.679 69.500 68.868 -0.078 0.000 0.962 159 T HN 0.399 nan 8.240 nan 0.000 0.438 160 L N 3.732 124.895 121.223 -0.101 0.000 2.264 160 L HA 0.632 4.971 4.340 -0.001 0.000 0.289 160 L C -0.365 176.455 176.870 -0.083 0.000 1.044 160 L CA 0.297 55.066 54.840 -0.118 0.000 0.807 160 L CB 0.950 42.961 42.059 -0.081 0.000 1.192 160 L HN 0.620 nan 8.230 nan 0.000 0.425 161 T N 5.790 120.236 114.554 -0.180 0.000 2.809 161 T HA 0.521 4.870 4.350 -0.001 0.000 0.284 161 T C -0.768 173.804 174.700 -0.213 0.000 0.992 161 T CA -0.021 62.021 62.100 -0.096 0.000 0.957 161 T CB 0.364 69.192 68.868 -0.067 0.000 0.942 161 T HN 0.210 nan 8.240 nan 0.000 0.439 162 F N 2.706 122.660 119.950 0.007 0.000 2.415 162 F HA 0.625 5.151 4.527 -0.002 0.000 0.348 162 F C 0.960 176.739 175.800 -0.036 0.000 1.119 162 F CA -0.585 57.428 58.000 0.022 0.000 1.069 162 F CB 1.505 40.544 39.000 0.065 0.000 1.124 162 F HN 0.566 nan 8.300 nan 0.000 0.472 163 S N 2.465 118.228 115.700 0.105 0.000 2.618 163 S HA 0.693 5.163 4.470 -0.001 0.000 0.277 163 S C -0.865 173.707 174.600 -0.046 0.000 1.138 163 S CA -1.393 56.798 58.200 -0.015 0.000 0.844 163 S CB 1.695 64.876 63.200 -0.032 0.000 1.127 163 S HN 0.592 nan 8.310 nan 0.000 0.474 164 R N 0.745 121.125 120.500 -0.201 0.000 2.491 164 R HA 0.564 4.903 4.340 -0.001 0.000 0.283 164 R C 0.255 176.562 176.300 0.013 0.000 1.072 164 R CA 0.015 55.968 56.100 -0.245 0.000 1.048 164 R CB 0.494 30.436 30.300 -0.597 0.000 0.983 164 R HN 0.814 nan 8.270 nan 0.000 0.450 165 A N 2.689 125.619 122.820 0.183 0.000 2.366 165 A HA 0.394 4.713 4.320 -0.001 0.000 0.272 165 A C 0.760 178.457 177.584 0.188 0.000 1.135 165 A CA -0.237 51.906 52.037 0.176 0.000 0.804 165 A CB 0.200 19.337 19.000 0.228 0.000 1.064 165 A HN 0.849 nan 8.150 nan 0.000 0.499 166 E N 0.000 120.266 120.200 0.110 0.000 2.725 166 E HA 0.000 4.349 4.350 -0.001 0.000 0.291 166 E CA 0.000 56.458 56.400 0.096 0.000 0.976 166 E CB 0.000 29.732 29.700 0.053 0.000 0.812 166 E HN 0.000 nan 8.360 nan 0.000 0.440