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 2jfb_1_F DATA FIRST_RESID 12 DATA SEQUENCE KYDGSKLRIG ILHARWNRKI IDALVAGAVK RLQEFGVKEE NIIIETVPGS DATA SEQUENCE FELPYGSKLF VEKQKRLGKP LDAIIPIGVL IKGSTMHFEY ICDSTTHQLM DATA SEQUENCE KLNFELGIPV IFGVLTCLTD EQAEARAGLI EGKMHNHGED WGAAAVEMAT DATA SEQUENCE KFN 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 12 K HA 0.000 nan 4.320 nan 0.000 0.191 12 K C 0.000 176.479 176.600 -0.202 0.000 0.988 12 K CA 0.000 56.106 56.287 -0.301 0.000 0.838 12 K CB 0.000 32.156 32.500 -0.574 0.000 1.064 13 Y N -0.615 119.749 120.300 0.105 0.000 2.823 13 Y HA -0.203 4.347 4.550 -0.000 0.000 0.067 13 Y C -0.797 175.221 175.900 0.197 0.000 1.990 13 Y CA 0.142 58.322 58.100 0.134 0.000 1.150 13 Y CB -0.733 37.814 38.460 0.144 0.000 1.811 13 Y HN 0.828 nan 8.280 nan 0.000 0.302 14 D N 2.458 123.001 120.400 0.238 0.000 2.317 14 D HA 0.417 5.057 4.640 -0.000 0.000 0.234 14 D C 0.765 177.151 176.300 0.145 0.000 1.112 14 D CA 0.387 54.489 54.000 0.170 0.000 0.840 14 D CB 1.500 42.358 40.800 0.096 0.000 1.078 14 D HN 0.605 nan 8.370 nan 0.000 0.486 15 G N 1.700 110.596 108.800 0.159 0.000 3.277 15 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.243 15 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.243 15 G C 1.306 176.253 174.900 0.079 0.000 1.107 15 G CA 0.328 45.491 45.100 0.105 0.000 0.771 15 G HN 0.483 nan 8.290 nan 0.000 0.544 16 S N 0.719 116.464 115.700 0.075 0.000 2.419 16 S HA -0.076 4.394 4.470 -0.000 0.000 0.235 16 S C 1.738 176.362 174.600 0.039 0.000 1.019 16 S CA 0.997 59.230 58.200 0.055 0.000 0.982 16 S CB -0.088 63.139 63.200 0.046 0.000 0.789 16 S HN 0.340 nan 8.310 nan 0.000 0.490 17 K N 0.526 120.947 120.400 0.034 0.000 2.387 17 K HA 0.388 4.708 4.320 -0.000 0.000 0.198 17 K C -0.356 176.253 176.600 0.015 0.000 1.022 17 K CA -0.139 56.161 56.287 0.022 0.000 1.128 17 K CB 0.155 32.666 32.500 0.019 0.000 0.853 17 K HN 0.382 nan 8.250 nan 0.000 0.523 18 L N 1.061 122.295 121.223 0.019 0.000 2.325 18 L HA 0.405 4.745 4.340 -0.000 0.000 0.279 18 L C 0.024 176.898 176.870 0.006 0.000 1.054 18 L CA -0.866 53.979 54.840 0.007 0.000 0.804 18 L CB 1.280 43.341 42.059 0.004 0.000 1.200 18 L HN -0.003 nan 8.230 nan 0.000 0.436 19 R N 3.365 123.860 120.500 -0.008 0.000 2.343 19 R HA 0.553 4.893 4.340 -0.000 0.000 0.320 19 R C -1.214 175.074 176.300 -0.020 0.000 0.956 19 R CA -0.608 55.485 56.100 -0.011 0.000 0.836 19 R CB 0.972 31.256 30.300 -0.027 0.000 1.151 19 R HN 0.461 nan 8.270 nan 0.000 0.450 20 I N 3.615 124.187 120.570 0.003 0.000 2.406 20 I HA 0.346 4.516 4.170 -0.000 0.000 0.290 20 I C 0.597 176.741 176.117 0.045 0.000 0.999 20 I CA -0.579 60.729 61.300 0.013 0.000 1.124 20 I CB 1.480 39.499 38.000 0.032 0.000 1.289 20 I HN 0.756 nan 8.210 nan 0.000 0.441 21 G N 6.738 115.562 108.800 0.039 0.000 2.348 21 G HA2 0.707 4.667 3.960 -0.000 0.000 0.312 21 G HA3 0.707 4.667 3.960 -0.000 0.000 0.312 21 G C -0.610 174.442 174.900 0.254 0.000 1.126 21 G CA -0.390 44.815 45.100 0.174 0.000 0.865 21 G HN 0.504 nan 8.290 nan 0.000 0.474 22 I N 1.984 122.744 120.570 0.316 0.000 2.410 22 I HA 0.243 4.413 4.170 -0.000 0.000 0.286 22 I C -0.894 175.298 176.117 0.125 0.000 1.009 22 I CA -0.660 60.765 61.300 0.209 0.000 1.111 22 I CB 2.009 40.119 38.000 0.183 0.000 1.262 22 I HN 0.208 nan 8.210 nan 0.000 0.443 23 L N 8.282 129.547 121.223 0.071 0.000 2.280 23 L HA 0.466 4.806 4.340 -0.000 0.000 0.287 23 L C -0.508 176.344 176.870 -0.029 0.000 1.023 23 L CA -0.008 54.762 54.840 -0.116 0.000 0.819 23 L CB 0.452 42.453 42.059 -0.098 0.000 1.212 23 L HN 0.613 nan 8.230 nan 0.000 0.420 24 H N 3.699 122.731 119.070 -0.063 0.000 2.569 24 H HA 0.892 5.448 4.556 0.000 0.000 0.357 24 H C -0.437 174.889 175.328 -0.003 0.000 1.153 24 H CA -0.547 55.489 56.048 -0.019 0.000 1.193 24 H CB 1.112 30.883 29.762 0.016 0.000 1.602 24 H HN 0.719 nan 8.280 nan 0.000 0.523 25 A N 2.396 125.325 122.820 0.180 0.000 2.346 25 A HA 0.295 4.615 4.320 -0.000 0.000 0.252 25 A C 0.826 178.596 177.584 0.310 0.000 1.089 25 A CA -0.659 51.488 52.037 0.184 0.000 0.797 25 A CB 0.323 19.426 19.000 0.171 0.000 1.047 25 A HN 0.939 nan 8.150 nan 0.000 0.494 26 R N -0.738 119.925 120.500 0.273 0.000 2.397 26 R HA 0.042 4.382 4.340 -0.000 0.000 0.241 26 R C -0.857 175.569 176.300 0.209 0.000 0.914 26 R CA -0.255 55.984 56.100 0.232 0.000 1.071 26 R CB 0.248 30.633 30.300 0.140 0.000 1.116 26 R HN 0.746 nan 8.270 nan 0.000 0.524 27 W N 2.605 123.954 121.300 0.081 0.000 2.190 27 W HA 0.075 4.735 4.660 -0.000 0.000 0.330 27 W C 0.544 177.101 176.519 0.063 0.000 1.299 27 W CA 0.430 57.817 57.345 0.071 0.000 1.215 27 W CB 0.350 29.860 29.460 0.084 0.000 1.147 27 W HN 0.147 nan 8.180 nan 0.000 0.563 28 N N 1.863 120.691 118.700 0.214 0.000 2.714 28 N HA -0.263 4.477 4.740 -0.000 0.000 0.253 28 N C 1.152 176.714 175.510 0.086 0.000 1.024 28 N CA 0.906 54.039 53.050 0.140 0.000 0.726 28 N CB -0.951 37.648 38.487 0.187 0.000 0.908 28 N HN 0.424 nan 8.380 nan 0.000 0.542 29 R N 1.542 122.070 120.500 0.048 0.000 2.105 29 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 29 R C 2.041 178.341 176.300 0.000 0.000 1.135 29 R CA 2.093 58.209 56.100 0.027 0.000 0.967 29 R CB -0.164 30.144 30.300 0.013 0.000 0.861 29 R HN 0.516 nan 8.270 nan 0.000 0.442 30 K N -0.198 120.202 120.400 0.001 0.000 2.044 30 K HA -0.155 4.165 4.320 -0.000 0.000 0.210 30 K C 1.903 178.498 176.600 -0.008 0.000 1.049 30 K CA 2.135 58.418 56.287 -0.007 0.000 0.927 30 K CB -0.202 32.295 32.500 -0.005 0.000 0.713 30 K HN 0.231 nan 8.250 nan 0.000 0.443 31 I N 0.877 121.452 120.570 0.007 0.000 2.286 31 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 31 I C 2.153 178.273 176.117 0.006 0.000 1.104 31 I CA 0.495 61.800 61.300 0.008 0.000 1.397 31 I CB -0.211 37.805 38.000 0.028 0.000 1.072 31 I HN 0.160 nan 8.210 nan 0.000 0.417 32 I N 1.084 121.659 120.570 0.007 0.000 2.118 32 I HA -0.318 3.852 4.170 -0.000 0.000 0.241 32 I C 2.144 178.191 176.117 -0.117 0.000 1.070 32 I CA 1.902 63.182 61.300 -0.034 0.000 1.327 32 I CB -1.181 36.794 38.000 -0.041 0.000 1.034 32 I HN 0.278 nan 8.210 nan 0.000 0.405 33 D N 0.849 121.176 120.400 -0.122 0.000 2.182 33 D HA -0.115 4.525 4.640 -0.000 0.000 0.201 33 D C 2.215 178.475 176.300 -0.066 0.000 0.986 33 D CA 1.431 55.360 54.000 -0.120 0.000 0.847 33 D CB -0.028 40.727 40.800 -0.074 0.000 0.942 33 D HN 0.349 nan 8.370 nan 0.000 0.467 34 A N 0.304 123.098 122.820 -0.044 0.000 1.897 34 A HA -0.068 4.252 4.320 -0.000 0.000 0.215 34 A C 2.346 179.911 177.584 -0.032 0.000 1.181 34 A CA 0.717 52.735 52.037 -0.033 0.000 0.620 34 A CB -0.646 18.335 19.000 -0.032 0.000 0.821 34 A HN 0.192 nan 8.150 nan 0.000 0.443 35 L N -0.615 120.595 121.223 -0.021 0.000 2.056 35 L HA -0.144 4.196 4.340 -0.000 0.000 0.207 35 L C 2.526 179.427 176.870 0.051 0.000 1.078 35 L CA 0.984 55.825 54.840 0.003 0.000 0.749 35 L CB -0.587 41.548 42.059 0.127 0.000 0.901 35 L HN 0.228 nan 8.230 nan 0.000 0.433 36 V N 0.150 120.081 119.914 0.030 0.000 2.295 36 V HA -0.307 3.813 4.120 -0.000 0.000 0.246 36 V C 2.779 178.897 176.094 0.040 0.000 1.049 36 V CA 1.878 64.201 62.300 0.039 0.000 1.024 36 V CB -0.894 30.891 31.823 -0.064 0.000 0.648 36 V HN 0.486 nan 8.190 nan 0.000 0.447 37 A N 0.430 123.255 122.820 0.009 0.000 1.908 37 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 37 A C 2.414 180.011 177.584 0.023 0.000 1.181 37 A CA 2.058 54.105 52.037 0.015 0.000 0.627 37 A CB -1.248 17.752 19.000 0.001 0.000 0.818 37 A HN 0.546 nan 8.150 nan 0.000 0.445 38 G N -0.652 108.153 108.800 0.009 0.000 2.418 38 G HA2 0.010 3.970 3.960 -0.000 0.000 0.217 38 G HA3 0.010 3.970 3.960 -0.000 0.000 0.217 38 G C 1.730 176.649 174.900 0.031 0.000 1.158 38 G CA 1.439 46.540 45.100 0.002 0.000 0.771 38 G HN 0.806 nan 8.290 nan 0.000 0.545 39 A N 0.037 122.893 122.820 0.061 0.000 1.898 39 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 39 A C 2.598 180.247 177.584 0.107 0.000 1.181 39 A CA 1.657 53.761 52.037 0.112 0.000 0.620 39 A CB -0.577 18.536 19.000 0.189 0.000 0.819 39 A HN 0.234 nan 8.150 nan 0.000 0.442 40 V N 0.524 120.492 119.914 0.091 0.000 2.295 40 V HA -0.293 3.827 4.120 -0.000 0.000 0.246 40 V C 2.575 178.718 176.094 0.080 0.000 1.049 40 V CA 2.429 64.780 62.300 0.084 0.000 1.024 40 V CB -0.641 31.224 31.823 0.070 0.000 0.648 40 V HN 0.698 nan 8.190 nan 0.000 0.447 41 K N 0.016 120.456 120.400 0.067 0.000 2.032 41 K HA -0.272 4.048 4.320 -0.000 0.000 0.209 41 K C 2.356 179.007 176.600 0.085 0.000 1.048 41 K CA 2.038 58.361 56.287 0.060 0.000 0.927 41 K CB -0.111 32.414 32.500 0.041 0.000 0.712 41 K HN 0.229 nan 8.250 nan 0.000 0.441 42 R N 0.398 120.966 120.500 0.114 0.000 2.075 42 R HA -0.051 4.289 4.340 -0.000 0.000 0.232 42 R C 2.218 178.697 176.300 0.297 0.000 1.126 42 R CA 0.855 57.070 56.100 0.193 0.000 0.963 42 R CB -0.540 29.882 30.300 0.203 0.000 0.858 42 R HN 0.138 nan 8.270 nan 0.000 0.435 43 L N 1.161 122.510 121.223 0.210 0.000 1.997 43 L HA -0.262 4.078 4.340 -0.000 0.000 0.216 43 L C 2.176 179.168 176.870 0.202 0.000 1.074 43 L CA 1.945 56.899 54.840 0.191 0.000 0.763 43 L CB -1.006 41.124 42.059 0.118 0.000 0.890 43 L HN 0.357 nan 8.230 nan 0.000 0.434 44 Q N -1.101 118.782 119.800 0.139 0.000 2.167 44 Q HA -0.208 4.132 4.340 -0.000 0.000 0.202 44 Q C 2.002 178.052 176.000 0.084 0.000 0.970 44 Q CA 1.363 57.225 55.803 0.099 0.000 0.855 44 Q CB -0.154 28.623 28.738 0.066 0.000 0.911 44 Q HN 0.600 nan 8.270 nan 0.000 0.438 45 E N -0.132 120.114 120.200 0.076 0.000 2.268 45 E HA -0.116 4.234 4.350 -0.000 0.000 0.195 45 E C 0.699 177.230 176.600 -0.116 0.000 0.995 45 E CA 0.554 56.935 56.400 -0.032 0.000 0.836 45 E CB 0.087 29.739 29.700 -0.080 0.000 0.763 45 E HN 0.282 nan 8.360 nan 0.000 0.491 46 F N -0.486 119.487 119.950 0.038 0.000 2.692 46 F HA 0.216 4.743 4.527 -0.000 0.000 0.303 46 F C 1.533 177.358 175.800 0.041 0.000 1.114 46 F CA 0.382 58.412 58.000 0.049 0.000 1.361 46 F CB 0.938 39.978 39.000 0.066 0.000 1.063 46 F HN 0.051 nan 8.300 nan 0.000 0.550 47 G N -0.099 108.790 108.800 0.147 0.000 2.199 47 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.254 47 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.254 47 G C 0.201 175.158 174.900 0.095 0.000 0.982 47 G CA 0.089 45.248 45.100 0.098 0.000 0.632 47 G HN 0.085 nan 8.290 nan 0.000 0.529 48 V N 2.078 122.063 119.914 0.120 0.000 2.493 48 V HA 0.201 4.321 4.120 -0.000 0.000 0.292 48 V C 1.161 177.297 176.094 0.069 0.000 1.016 48 V CA 0.390 62.742 62.300 0.088 0.000 1.097 48 V CB 0.776 32.654 31.823 0.091 0.000 0.947 48 V HN 0.388 nan 8.190 nan 0.000 0.479 49 K N 3.695 124.126 120.400 0.053 0.000 2.355 49 K HA 0.079 4.399 4.320 -0.000 0.000 0.270 49 K C 1.254 177.881 176.600 0.045 0.000 1.003 49 K CA -0.133 56.180 56.287 0.043 0.000 0.957 49 K CB 0.863 33.384 32.500 0.034 0.000 0.939 49 K HN 0.730 nan 8.250 nan 0.000 0.482 50 E N 2.031 122.256 120.200 0.042 0.000 2.153 50 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 50 E C 0.593 177.220 176.600 0.044 0.000 0.988 50 E CA 1.372 57.799 56.400 0.045 0.000 0.811 50 E CB 0.298 30.021 29.700 0.040 0.000 0.746 50 E HN 0.508 nan 8.360 nan 0.000 0.466 51 E N 0.345 120.567 120.200 0.037 0.000 2.409 51 E HA -0.091 4.259 4.350 -0.000 0.000 0.198 51 E C 0.850 177.472 176.600 0.036 0.000 1.024 51 E CA 0.596 57.017 56.400 0.035 0.000 0.861 51 E CB 0.053 29.770 29.700 0.028 0.000 0.788 51 E HN 0.158 nan 8.360 nan 0.000 0.521 52 N N 0.203 118.926 118.700 0.038 0.000 2.214 52 N HA 0.169 4.909 4.740 -0.000 0.000 0.214 52 N C -0.552 174.984 175.510 0.044 0.000 1.132 52 N CA 0.085 53.154 53.050 0.033 0.000 0.856 52 N CB 0.701 39.204 38.487 0.026 0.000 1.020 52 N HN 0.179 nan 8.380 nan 0.000 0.509 53 I N 2.214 122.820 120.570 0.060 0.000 2.330 53 I HA 0.263 4.433 4.170 -0.000 0.000 0.286 53 I C -0.482 175.696 176.117 0.102 0.000 1.025 53 I CA -0.492 60.856 61.300 0.080 0.000 1.197 53 I CB 0.982 39.031 38.000 0.082 0.000 1.358 53 I HN -0.252 nan 8.210 nan 0.000 0.467 54 I N 6.937 127.590 120.570 0.138 0.000 2.336 54 I HA 0.407 4.577 4.170 -0.000 0.000 0.292 54 I C -0.021 176.257 176.117 0.269 0.000 0.991 54 I CA -0.564 60.861 61.300 0.208 0.000 1.227 54 I CB 1.290 39.443 38.000 0.254 0.000 1.366 54 I HN 0.318 nan 8.210 nan 0.000 0.466 55 I N 4.816 125.482 120.570 0.159 0.000 2.378 55 I HA 0.505 4.675 4.170 -0.000 0.000 0.291 55 I C -0.053 175.989 176.117 -0.125 0.000 0.992 55 I CA -0.601 60.736 61.300 0.062 0.000 1.154 55 I CB 1.587 39.646 38.000 0.099 0.000 1.315 55 I HN 0.538 nan 8.210 nan 0.000 0.448 56 E N 3.704 123.664 120.200 -0.401 0.000 2.393 56 E HA 0.667 5.017 4.350 -0.000 0.000 0.273 56 E C -0.929 175.323 176.600 -0.580 0.000 0.918 56 E CA -0.483 55.575 56.400 -0.569 0.000 0.773 56 E CB 2.082 31.143 29.700 -1.065 0.000 1.275 56 E HN 0.722 nan 8.360 nan 0.000 0.451 57 T N -0.707 113.563 114.554 -0.473 0.000 2.932 57 T HA 0.807 5.157 4.350 -0.000 0.000 0.289 57 T C -0.201 174.343 174.700 -0.259 0.000 1.039 57 T CA -0.415 61.404 62.100 -0.467 0.000 1.024 57 T CB 1.060 69.700 68.868 -0.380 0.000 1.090 57 T HN 0.627 nan 8.240 nan 0.000 0.496 58 V N -1.172 118.643 119.914 -0.166 0.000 3.040 58 V HA 0.626 4.746 4.120 -0.000 0.000 0.312 58 V C -2.426 173.694 176.094 0.042 0.000 1.115 58 V CA -2.595 59.677 62.300 -0.047 0.000 0.998 58 V CB 1.348 33.157 31.823 -0.023 0.000 1.042 58 V HN 0.572 nan 8.190 nan 0.000 0.433 59 P HA 0.135 nan 4.420 nan 0.000 0.213 59 P C 0.637 178.115 177.300 0.297 0.000 1.170 59 P CA 2.133 65.344 63.100 0.185 0.000 0.898 59 P CB 0.017 31.824 31.700 0.179 0.000 0.787 60 G N -2.926 105.994 108.800 0.201 0.000 2.766 60 G HA2 0.332 4.292 3.960 -0.000 0.000 0.288 60 G HA3 0.332 4.292 3.960 -0.000 0.000 0.288 60 G C 0.504 175.442 174.900 0.065 0.000 1.408 60 G CA -0.121 45.047 45.100 0.114 0.000 0.852 60 G HN -0.184 nan 8.290 nan 0.000 0.487 61 S N -0.678 115.023 115.700 0.002 0.000 2.419 61 S HA -0.093 4.377 4.470 -0.000 0.000 0.233 61 S C 1.779 176.396 174.600 0.030 0.000 1.016 61 S CA 1.112 59.312 58.200 -0.001 0.000 0.974 61 S CB -0.321 62.853 63.200 -0.043 0.000 0.786 61 S HN 0.450 nan 8.310 nan 0.000 0.492 62 F N 2.219 122.127 119.950 -0.069 0.000 2.269 62 F HA -0.080 4.447 4.527 -0.000 0.000 0.301 62 F C 1.837 177.641 175.800 0.008 0.000 1.082 62 F CA 1.117 59.093 58.000 -0.039 0.000 1.360 62 F CB 0.026 38.998 39.000 -0.047 0.000 1.041 62 F HN 0.106 nan 8.300 nan 0.000 0.512 63 E N 0.067 120.367 120.200 0.167 0.000 2.442 63 E HA -0.002 4.348 4.350 -0.000 0.000 0.195 63 E C 2.135 178.763 176.600 0.046 0.000 1.030 63 E CA 0.231 56.708 56.400 0.129 0.000 0.869 63 E CB -0.180 29.606 29.700 0.144 0.000 0.857 63 E HN 0.421 nan 8.360 nan 0.000 0.505 64 L N 0.836 122.059 121.223 0.001 0.000 2.012 64 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 64 L C -0.679 176.184 176.870 -0.013 0.000 1.073 64 L CA 1.528 56.357 54.840 -0.018 0.000 0.748 64 L CB -1.325 40.710 42.059 -0.041 0.000 0.891 64 L HN 0.180 nan 8.230 nan 0.000 0.431 65 P HA -0.220 nan 4.420 nan 0.000 0.214 65 P C 1.365 178.705 177.300 0.066 0.000 1.162 65 P CA 1.410 64.507 63.100 -0.005 0.000 0.879 65 P CB -0.116 31.547 31.700 -0.061 0.000 0.786 66 Y N 0.606 120.869 120.300 -0.062 0.000 2.314 66 Y HA 0.021 4.571 4.550 -0.000 0.000 0.293 66 Y C 2.422 178.328 175.900 0.010 0.000 1.129 66 Y CA 1.553 59.639 58.100 -0.022 0.000 1.201 66 Y CB -1.158 37.291 38.460 -0.019 0.000 0.999 66 Y HN -0.143 nan 8.280 nan 0.000 0.541 67 G N -1.070 107.730 108.800 -0.001 0.000 2.442 67 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.219 67 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.219 67 G C 1.906 176.790 174.900 -0.027 0.000 1.141 67 G CA 1.166 46.232 45.100 -0.057 0.000 0.763 67 G HN 0.424 nan 8.290 nan 0.000 0.554 68 S N 0.072 115.780 115.700 0.013 0.000 2.368 68 S HA -0.089 4.381 4.470 -0.000 0.000 0.225 68 S C 2.137 176.754 174.600 0.028 0.000 1.030 68 S CA 1.536 59.782 58.200 0.076 0.000 0.999 68 S CB -0.210 63.020 63.200 0.050 0.000 0.844 68 S HN 0.544 nan 8.310 nan 0.000 0.459 69 K N 1.145 121.513 120.400 -0.053 0.000 2.002 69 K HA -0.049 4.271 4.320 -0.000 0.000 0.209 69 K C 2.014 178.532 176.600 -0.136 0.000 1.048 69 K CA 1.182 57.413 56.287 -0.094 0.000 0.930 69 K CB -0.305 32.140 32.500 -0.093 0.000 0.714 69 K HN 0.272 nan 8.250 nan 0.000 0.438 70 L N 0.252 121.328 121.223 -0.246 0.000 2.083 70 L HA -0.175 4.165 4.340 -0.000 0.000 0.209 70 L C 2.500 179.371 176.870 0.002 0.000 1.083 70 L CA 0.882 55.610 54.840 -0.185 0.000 0.752 70 L CB -0.529 41.363 42.059 -0.278 0.000 0.899 70 L HN 0.225 nan 8.230 nan 0.000 0.433 71 F N 0.483 120.353 119.950 -0.133 0.000 2.102 71 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 71 F C 2.293 178.052 175.800 -0.069 0.000 1.105 71 F CA 1.304 59.252 58.000 -0.086 0.000 1.239 71 F CB -0.565 38.389 39.000 -0.076 0.000 0.991 71 F HN -0.252 nan 8.300 nan 0.000 0.474 72 V N 0.721 120.543 119.914 -0.153 0.000 2.295 72 V HA -0.262 3.858 4.120 -0.000 0.000 0.246 72 V C 2.485 178.484 176.094 -0.159 0.000 1.049 72 V CA 2.191 64.348 62.300 -0.238 0.000 1.024 72 V CB -0.621 31.113 31.823 -0.148 0.000 0.648 72 V HN 0.268 nan 8.190 nan 0.000 0.447 73 E N 0.071 120.215 120.200 -0.094 0.000 2.110 73 E HA -0.255 4.095 4.350 -0.000 0.000 0.193 73 E C 2.190 178.759 176.600 -0.053 0.000 0.988 73 E CA 1.273 57.633 56.400 -0.066 0.000 0.804 73 E CB -0.245 29.423 29.700 -0.053 0.000 0.745 73 E HN 0.587 nan 8.360 nan 0.000 0.458 74 K N 0.645 121.023 120.400 -0.036 0.000 2.057 74 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 74 K C 2.143 178.723 176.600 -0.032 0.000 1.049 74 K CA 1.065 57.349 56.287 -0.006 0.000 0.931 74 K CB 0.168 32.702 32.500 0.057 0.000 0.714 74 K HN -0.052 nan 8.250 nan 0.000 0.440 75 Q N 0.802 120.544 119.800 -0.097 0.000 2.170 75 Q HA -0.138 4.202 4.340 -0.000 0.000 0.203 75 Q C 1.871 177.816 176.000 -0.092 0.000 0.976 75 Q CA 1.340 57.067 55.803 -0.127 0.000 0.858 75 Q CB 0.001 28.573 28.738 -0.278 0.000 0.907 75 Q HN 0.362 nan 8.270 nan 0.000 0.433 76 K N 0.323 120.670 120.400 -0.089 0.000 2.026 76 K HA -0.077 4.243 4.320 -0.000 0.000 0.208 76 K C 2.107 178.684 176.600 -0.039 0.000 1.048 76 K CA 0.855 57.106 56.287 -0.061 0.000 0.929 76 K CB -0.098 32.368 32.500 -0.057 0.000 0.713 76 K HN 0.089 nan 8.250 nan 0.000 0.439 77 R N 0.379 120.860 120.500 -0.032 0.000 2.237 77 R HA -0.055 4.285 4.340 -0.000 0.000 0.219 77 R C 1.764 178.056 176.300 -0.013 0.000 1.080 77 R CA 0.466 56.555 56.100 -0.018 0.000 0.995 77 R CB -0.033 30.260 30.300 -0.011 0.000 0.875 77 R HN 0.052 nan 8.270 nan 0.000 0.462 78 L N -0.719 120.494 121.223 -0.017 0.000 2.509 78 L HA 0.185 4.525 4.340 -0.000 0.000 0.222 78 L C 1.212 178.075 176.870 -0.013 0.000 1.123 78 L CA 1.286 56.121 54.840 -0.010 0.000 0.856 78 L CB 0.041 42.096 42.059 -0.006 0.000 0.985 78 L HN 0.407 nan 8.230 nan 0.000 0.456 79 G N -0.445 108.342 108.800 -0.020 0.000 2.143 79 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.249 79 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.249 79 G C 0.450 175.335 174.900 -0.024 0.000 0.981 79 G CA 0.219 45.308 45.100 -0.019 0.000 0.665 79 G HN 0.264 nan 8.290 nan 0.000 0.528 80 K N 0.961 121.341 120.400 -0.034 0.000 2.762 80 K HA 0.314 4.634 4.320 -0.000 0.000 0.180 80 K C -2.755 173.803 176.600 -0.071 0.000 1.067 80 K CA -1.515 54.748 56.287 -0.040 0.000 0.973 80 K CB 2.447 34.930 32.500 -0.029 0.000 1.290 80 K HN 0.299 nan 8.250 nan 0.000 0.604 81 P HA 0.165 nan 4.420 nan 0.000 0.275 81 P C -0.029 177.206 177.300 -0.109 0.000 1.228 81 P CA -0.347 62.695 63.100 -0.095 0.000 0.786 81 P CB 0.993 32.651 31.700 -0.070 0.000 0.927 82 L N 2.309 123.441 121.223 -0.152 0.000 2.350 82 L HA 0.243 4.583 4.340 -0.000 0.000 0.275 82 L C 1.408 178.218 176.870 -0.101 0.000 1.099 82 L CA -0.180 54.571 54.840 -0.148 0.000 0.808 82 L CB 0.461 42.381 42.059 -0.233 0.000 1.149 82 L HN 0.306 nan 8.230 nan 0.000 0.442 83 D N 1.361 121.716 120.400 -0.075 0.000 2.355 83 D HA 0.232 4.872 4.640 -0.000 0.000 0.206 83 D C 0.291 176.555 176.300 -0.060 0.000 1.010 83 D CA 0.535 54.500 54.000 -0.058 0.000 0.875 83 D CB 1.082 41.858 40.800 -0.040 0.000 0.966 83 D HN 0.571 nan 8.370 nan 0.000 0.512 84 A N 0.391 123.174 122.820 -0.061 0.000 2.612 84 A HA 0.638 4.958 4.320 -0.000 0.000 0.293 84 A C -1.721 175.838 177.584 -0.042 0.000 1.075 84 A CA -0.599 51.405 52.037 -0.055 0.000 0.680 84 A CB 1.632 20.603 19.000 -0.050 0.000 1.279 84 A HN 0.067 nan 8.150 nan 0.000 0.411 85 I N 1.029 121.582 120.570 -0.028 0.000 2.582 85 I HA 0.635 4.805 4.170 -0.000 0.000 0.292 85 I C -1.512 174.614 176.117 0.014 0.000 1.066 85 I CA -1.156 60.151 61.300 0.012 0.000 1.053 85 I CB 1.566 39.577 38.000 0.019 0.000 1.241 85 I HN 0.547 nan 8.210 nan 0.000 0.421 86 I N 9.334 129.931 120.570 0.046 0.000 2.412 86 I HA 0.332 4.502 4.170 -0.000 0.000 0.279 86 I C -2.298 173.813 176.117 -0.009 0.000 1.063 86 I CA -1.828 59.476 61.300 0.007 0.000 1.193 86 I CB 0.915 38.958 38.000 0.070 0.000 1.370 86 I HN 0.295 nan 8.210 nan 0.000 0.479 87 P HA 0.230 nan 4.420 nan 0.000 0.271 87 P C -0.471 176.711 177.300 -0.197 0.000 1.233 87 P CA 0.264 63.312 63.100 -0.087 0.000 0.764 87 P CB 1.026 32.673 31.700 -0.088 0.000 0.825 88 I N 3.067 123.583 120.570 -0.090 0.000 2.406 88 I HA 0.619 4.789 4.170 -0.000 0.000 0.290 88 I C 0.692 176.791 176.117 -0.029 0.000 0.999 88 I CA -0.249 60.995 61.300 -0.094 0.000 1.124 88 I CB 2.126 40.184 38.000 0.097 0.000 1.289 88 I HN 0.392 nan 8.210 nan 0.000 0.441 89 G N 4.713 113.453 108.800 -0.099 0.000 2.690 89 G HA2 0.660 4.620 3.960 -0.000 0.000 0.293 89 G HA3 0.660 4.620 3.960 -0.000 0.000 0.293 89 G C -1.798 173.104 174.900 0.002 0.000 1.399 89 G CA -0.412 44.674 45.100 -0.023 0.000 0.890 89 G HN 0.270 nan 8.290 nan 0.000 0.485 90 V N 1.399 121.358 119.914 0.074 0.000 2.443 90 V HA 0.488 4.608 4.120 -0.000 0.000 0.293 90 V C -0.409 175.766 176.094 0.135 0.000 1.021 90 V CA -0.481 61.883 62.300 0.106 0.000 0.848 90 V CB 1.215 33.115 31.823 0.128 0.000 0.998 90 V HN 0.586 nan 8.190 nan 0.000 0.424 91 L N 6.375 127.689 121.223 0.152 0.000 2.313 91 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 91 L C -0.760 176.353 176.870 0.405 0.000 1.013 91 L CA -0.314 54.673 54.840 0.245 0.000 0.816 91 L CB 1.894 44.040 42.059 0.145 0.000 1.236 91 L HN 0.490 nan 8.230 nan 0.000 0.419 92 I N 2.956 123.709 120.570 0.306 0.000 2.436 92 I HA 0.285 4.455 4.170 -0.000 0.000 0.289 92 I C -0.121 175.896 176.117 -0.166 0.000 1.010 92 I CA -1.004 60.331 61.300 0.057 0.000 1.098 92 I CB 1.952 39.989 38.000 0.061 0.000 1.266 92 I HN 0.405 nan 8.210 nan 0.000 0.434 93 K N 4.082 123.999 120.400 -0.804 0.000 2.491 93 K HA 0.232 4.552 4.320 -0.000 0.000 0.279 93 K C 0.196 176.656 176.600 -0.233 0.000 1.026 93 K CA 0.516 56.314 56.287 -0.814 0.000 1.070 93 K CB 0.334 32.330 32.500 -0.840 0.000 0.887 93 K HN 0.749 nan 8.250 nan 0.000 0.481 94 G N 1.387 110.150 108.800 -0.062 0.000 3.099 94 G HA2 0.161 4.121 3.960 -0.000 0.000 0.151 94 G HA3 0.161 4.121 3.960 -0.000 0.000 0.151 94 G C 0.035 174.946 174.900 0.017 0.000 1.265 94 G CA -0.302 44.810 45.100 0.019 0.000 0.981 94 G HN 0.562 nan 8.290 nan 0.000 0.601 95 S N -0.677 115.049 115.700 0.044 0.000 2.486 95 S HA 0.138 4.608 4.470 -0.000 0.000 0.220 95 S C 1.379 176.014 174.600 0.059 0.000 1.011 95 S CA 0.877 59.101 58.200 0.039 0.000 0.921 95 S CB -0.007 63.213 63.200 0.033 0.000 0.785 95 S HN 0.919 nan 8.310 nan 0.000 0.517 96 T N -0.666 113.941 114.554 0.090 0.000 2.892 96 T HA 0.420 4.770 4.350 -0.000 0.000 0.280 96 T C 0.747 175.546 174.700 0.165 0.000 1.004 96 T CA -0.680 61.491 62.100 0.118 0.000 0.950 96 T CB 0.462 69.403 68.868 0.121 0.000 1.309 96 T HN -0.134 nan 8.240 nan 0.000 0.592 97 M N 0.347 120.071 119.600 0.206 0.000 2.431 97 M HA 0.118 4.598 4.480 -0.000 0.000 0.237 97 M C 1.722 178.210 176.300 0.312 0.000 1.130 97 M CA 0.193 55.635 55.300 0.237 0.000 1.002 97 M CB -1.596 31.181 32.600 0.294 0.000 1.524 97 M HN 0.808 nan 8.290 nan 0.000 0.482 98 H N 0.210 119.399 119.070 0.198 0.000 2.319 98 H HA -0.247 4.309 4.556 -0.000 0.000 0.297 98 H C 1.869 177.285 175.328 0.147 0.000 1.097 98 H CA 2.143 58.286 56.048 0.159 0.000 1.285 98 H CB -0.141 29.669 29.762 0.080 0.000 1.368 98 H HN 0.346 nan 8.280 nan 0.000 0.495 99 F N 1.895 121.862 119.950 0.029 0.000 2.063 99 F HA -0.252 4.275 4.527 0.000 0.000 0.298 99 F C 2.323 178.066 175.800 -0.095 0.000 1.109 99 F CA 2.270 60.243 58.000 -0.044 0.000 1.212 99 F CB -0.346 38.657 39.000 0.005 0.000 0.973 99 F HN 0.167 nan 8.300 nan 0.000 0.480 100 E N -0.896 119.220 120.200 -0.139 0.000 2.110 100 E HA -0.212 4.138 4.350 -0.000 0.000 0.193 100 E C 1.942 178.275 176.600 -0.445 0.000 0.988 100 E CA 1.946 58.119 56.400 -0.377 0.000 0.804 100 E CB -0.514 28.950 29.700 -0.394 0.000 0.745 100 E HN 0.608 nan 8.360 nan 0.000 0.458 101 Y N -0.519 119.706 120.300 -0.124 0.000 2.420 101 Y HA -0.001 4.549 4.550 0.000 0.000 0.292 101 Y C 1.888 177.718 175.900 -0.117 0.000 1.119 101 Y CA 0.261 58.301 58.100 -0.100 0.000 1.229 101 Y CB 0.053 38.476 38.460 -0.061 0.000 1.026 101 Y HN 0.053 nan 8.280 nan 0.000 0.554 102 I N -1.408 119.100 120.570 -0.104 0.000 2.233 102 I HA -0.262 3.908 4.170 -0.000 0.000 0.243 102 I C 2.294 178.340 176.117 -0.118 0.000 1.093 102 I CA 0.886 62.126 61.300 -0.101 0.000 1.380 102 I CB -1.410 36.420 38.000 -0.284 0.000 1.067 102 I HN 0.267 nan 8.210 nan 0.000 0.413 103 C N 0.896 120.031 119.300 -0.275 0.000 2.398 103 C HA -0.229 4.231 4.460 -0.000 0.000 0.276 103 C C 2.672 177.601 174.990 -0.101 0.000 1.222 103 C CA 1.456 60.317 59.018 -0.262 0.000 1.746 103 C CB -0.933 26.483 27.740 -0.540 0.000 2.039 103 C HN 0.527 nan 8.230 nan 0.000 0.470 104 D N 0.672 121.019 120.400 -0.089 0.000 2.097 104 D HA -0.106 4.534 4.640 -0.000 0.000 0.197 104 D C 2.319 178.686 176.300 0.112 0.000 0.984 104 D CA 1.982 55.998 54.000 0.027 0.000 0.826 104 D CB -0.080 40.713 40.800 -0.012 0.000 0.973 104 D HN 0.569 nan 8.370 nan 0.000 0.460 105 S N -1.588 114.144 115.700 0.053 0.000 2.406 105 S HA -0.102 4.368 4.470 -0.000 0.000 0.228 105 S C 2.037 176.628 174.600 -0.014 0.000 1.020 105 S CA 1.387 59.603 58.200 0.027 0.000 0.965 105 S CB -0.680 62.551 63.200 0.052 0.000 0.798 105 S HN 0.170 nan 8.310 nan 0.000 0.488 106 T N 2.446 116.984 114.554 -0.026 0.000 2.737 106 T HA -0.061 4.289 4.350 -0.000 0.000 0.265 106 T C 2.004 176.735 174.700 0.051 0.000 1.038 106 T CA 1.936 64.014 62.100 -0.038 0.000 1.144 106 T CB -1.003 67.847 68.868 -0.029 0.000 0.866 106 T HN 0.577 nan 8.240 nan 0.000 0.434 107 T N 1.025 115.627 114.554 0.079 0.000 2.652 107 T HA -0.139 4.211 4.350 -0.000 0.000 0.267 107 T C 1.786 176.408 174.700 -0.129 0.000 1.039 107 T CA 1.604 63.686 62.100 -0.029 0.000 1.153 107 T CB -0.499 68.240 68.868 -0.216 0.000 0.863 107 T HN 0.507 nan 8.240 nan 0.000 0.428 108 H N 0.775 119.791 119.070 -0.091 0.000 2.353 108 H HA 0.005 4.561 4.556 -0.000 0.000 0.300 108 H C 2.711 178.009 175.328 -0.050 0.000 1.090 108 H CA 1.279 57.281 56.048 -0.077 0.000 1.327 108 H CB -0.047 29.676 29.762 -0.066 0.000 1.383 108 H HN 0.150 nan 8.280 nan 0.000 0.508 109 Q N 0.228 120.068 119.800 0.067 0.000 2.119 109 Q HA -0.075 4.265 4.340 -0.000 0.000 0.201 109 Q C 2.499 178.513 176.000 0.024 0.000 0.972 109 Q CA 0.871 56.686 55.803 0.020 0.000 0.847 109 Q CB -0.204 28.509 28.738 -0.042 0.000 0.903 109 Q HN 0.498 nan 8.270 nan 0.000 0.433 110 L N -0.090 121.148 121.223 0.026 0.000 2.093 110 L HA -0.192 4.148 4.340 -0.000 0.000 0.208 110 L C 2.452 179.339 176.870 0.029 0.000 1.085 110 L CA 0.859 55.725 54.840 0.043 0.000 0.755 110 L CB -0.391 41.738 42.059 0.116 0.000 0.904 110 L HN 0.256 nan 8.230 nan 0.000 0.435 111 M N 0.535 120.131 119.600 -0.006 0.000 2.067 111 M HA -0.215 4.265 4.480 -0.000 0.000 0.260 111 M C 2.102 178.485 176.300 0.138 0.000 1.069 111 M CA 1.934 57.238 55.300 0.007 0.000 1.117 111 M CB -0.292 32.260 32.600 -0.081 0.000 1.334 111 M HN -0.089 nan 8.290 nan 0.000 0.407 112 K N -0.443 120.033 120.400 0.126 0.000 2.209 112 K HA -0.109 4.211 4.320 -0.000 0.000 0.204 112 K C 1.808 178.533 176.600 0.209 0.000 1.048 112 K CA 1.037 57.438 56.287 0.190 0.000 0.940 112 K CB -0.436 32.112 32.500 0.080 0.000 0.729 112 K HN 0.260 nan 8.250 nan 0.000 0.451 113 L N 1.874 123.163 121.223 0.109 0.000 2.191 113 L HA -0.151 4.189 4.340 -0.000 0.000 0.212 113 L C 1.560 178.444 176.870 0.023 0.000 1.103 113 L CA 1.440 56.318 54.840 0.063 0.000 0.769 113 L CB -0.487 41.592 42.059 0.033 0.000 0.908 113 L HN 0.222 nan 8.230 nan 0.000 0.438 114 N N -0.706 117.981 118.700 -0.022 0.000 2.061 114 N HA -0.234 4.506 4.740 -0.000 0.000 0.193 114 N C 1.786 177.130 175.510 -0.276 0.000 1.030 114 N CA 1.978 54.894 53.050 -0.222 0.000 0.856 114 N CB -0.326 37.894 38.487 -0.445 0.000 1.023 114 N HN 0.359 nan 8.380 nan 0.000 0.424 115 F N 1.416 121.344 119.950 -0.036 0.000 2.335 115 F HA 0.086 4.613 4.527 -0.000 0.000 0.296 115 F C 2.426 178.210 175.800 -0.026 0.000 1.091 115 F CA 0.420 58.399 58.000 -0.035 0.000 1.399 115 F CB -0.259 38.719 39.000 -0.036 0.000 1.067 115 F HN -0.023 nan 8.300 nan 0.000 0.520 116 E N 0.437 120.733 120.200 0.160 0.000 2.072 116 E HA -0.103 4.247 4.350 -0.000 0.000 0.190 116 E C 2.108 178.732 176.600 0.040 0.000 0.982 116 E CA 0.987 57.440 56.400 0.088 0.000 0.803 116 E CB -0.180 29.567 29.700 0.078 0.000 0.755 116 E HN 0.379 nan 8.360 nan 0.000 0.453 117 L N -0.791 120.441 121.223 0.014 0.000 2.375 117 L HA 0.142 4.482 4.340 -0.000 0.000 0.215 117 L C 1.477 178.326 176.870 -0.035 0.000 1.108 117 L CA 0.452 55.282 54.840 -0.016 0.000 0.830 117 L CB -0.059 41.982 42.059 -0.031 0.000 0.959 117 L HN 0.330 nan 8.230 nan 0.000 0.457 118 G N 1.709 110.481 108.800 -0.047 0.000 2.153 118 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.252 118 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.252 118 G C 0.171 175.020 174.900 -0.085 0.000 0.994 118 G CA 0.662 45.723 45.100 -0.064 0.000 0.698 118 G HN 0.493 nan 8.290 nan 0.000 0.521 119 I N -3.746 116.765 120.570 -0.098 0.000 2.865 119 I HA 0.738 4.908 4.170 -0.000 0.000 0.302 119 I C -2.715 173.331 176.117 -0.118 0.000 1.140 119 I CA -3.455 57.786 61.300 -0.097 0.000 1.021 119 I CB 1.995 39.947 38.000 -0.080 0.000 1.233 119 I HN -0.178 nan 8.210 nan 0.000 0.427 120 P HA 0.100 nan 4.420 nan 0.000 0.262 120 P C -0.772 176.477 177.300 -0.084 0.000 1.199 120 P CA 0.042 63.077 63.100 -0.108 0.000 0.763 120 P CB 0.584 32.235 31.700 -0.081 0.000 0.790 121 V N 6.058 125.921 119.914 -0.086 0.000 2.334 121 V HA 0.260 4.380 4.120 -0.000 0.000 0.281 121 V C 0.287 176.355 176.094 -0.043 0.000 1.016 121 V CA -0.588 61.679 62.300 -0.054 0.000 0.832 121 V CB 1.141 32.939 31.823 -0.041 0.000 0.999 121 V HN 0.385 nan 8.190 nan 0.000 0.439 122 I N 4.731 125.271 120.570 -0.049 0.000 2.342 122 I HA 0.257 4.427 4.170 -0.000 0.000 0.291 122 I C 0.059 176.090 176.117 -0.143 0.000 1.010 122 I CA -0.490 60.774 61.300 -0.060 0.000 1.308 122 I CB 1.040 39.018 38.000 -0.036 0.000 1.400 122 I HN 0.534 nan 8.210 nan 0.000 0.488 123 F N 5.909 125.684 119.950 -0.291 0.000 2.516 123 F HA 0.296 4.823 4.527 -0.000 0.000 0.351 123 F C 1.190 176.493 175.800 -0.828 0.000 1.208 123 F CA -0.402 57.369 58.000 -0.382 0.000 1.073 123 F CB 0.150 39.015 39.000 -0.226 0.000 1.203 123 F HN 0.537 nan 8.300 nan 0.000 0.602 124 G N 5.300 113.335 108.800 -1.275 0.000 3.702 124 G HA2 0.371 4.331 3.960 -0.000 0.000 0.288 124 G HA3 0.371 4.331 3.960 -0.000 0.000 0.288 124 G C -0.790 173.256 174.900 -1.422 0.000 1.193 124 G CA -0.169 43.691 45.100 -2.068 0.000 0.952 124 G HN 0.379 nan 8.290 nan 0.000 0.544 125 V N 1.726 120.786 119.914 -1.423 0.000 2.347 125 V HA 0.361 4.481 4.120 -0.000 0.000 0.280 125 V C 0.151 175.968 176.094 -0.462 0.000 1.021 125 V CA -0.744 61.031 62.300 -0.875 0.000 0.847 125 V CB 1.574 32.850 31.823 -0.911 0.000 0.990 125 V HN 0.187 nan 8.190 nan 0.000 0.444 126 L N 4.986 126.159 121.223 -0.083 0.000 2.305 126 L HA 0.476 4.816 4.340 -0.000 0.000 0.281 126 L C 0.574 177.509 176.870 0.108 0.000 1.085 126 L CA -0.079 54.810 54.840 0.082 0.000 0.813 126 L CB 1.532 43.661 42.059 0.116 0.000 1.157 126 L HN 0.806 nan 8.230 nan 0.000 0.436 127 T N -0.797 113.864 114.554 0.178 0.000 3.250 127 T HA 0.420 4.770 4.350 -0.000 0.000 0.391 127 T C -0.256 174.665 174.700 0.368 0.000 1.502 127 T CA -0.659 61.618 62.100 0.294 0.000 1.320 127 T CB 0.053 69.043 68.868 0.203 0.000 1.102 127 T HN 0.429 nan 8.240 nan 0.000 0.610 128 C N 2.056 121.527 119.300 0.285 0.000 2.349 128 C HA 0.562 5.022 4.460 -0.000 0.000 0.361 128 C C 1.849 176.775 174.990 -0.106 0.000 1.189 128 C CA -0.854 58.221 59.018 0.096 0.000 2.155 128 C CB 0.705 28.471 27.740 0.042 0.000 2.336 128 C HN 0.908 nan 8.230 nan 0.000 0.540 129 L N 0.830 121.977 121.223 -0.127 0.000 2.408 129 L HA 0.139 4.479 4.340 -0.000 0.000 0.215 129 L C 1.210 177.984 176.870 -0.159 0.000 1.081 129 L CA 0.793 55.497 54.840 -0.226 0.000 0.840 129 L CB -0.306 41.672 42.059 -0.134 0.000 1.002 129 L HN 0.914 nan 8.230 nan 0.000 0.468 130 T N -6.019 108.483 114.554 -0.087 0.000 2.916 130 T HA 0.265 4.615 4.350 -0.000 0.000 0.292 130 T C 0.271 174.953 174.700 -0.029 0.000 1.064 130 T CA -0.746 61.321 62.100 -0.054 0.000 1.011 130 T CB 2.061 70.907 68.868 -0.037 0.000 1.152 130 T HN -0.199 nan 8.240 nan 0.000 0.510 131 D N 0.153 120.544 120.400 -0.015 0.000 2.144 131 D HA -0.108 4.532 4.640 -0.000 0.000 0.199 131 D C 1.802 178.097 176.300 -0.007 0.000 0.984 131 D CA 0.928 54.928 54.000 0.000 0.000 0.834 131 D CB 0.006 40.809 40.800 0.006 0.000 0.955 131 D HN 0.721 nan 8.370 nan 0.000 0.465 132 E N 1.004 121.197 120.200 -0.013 0.000 2.077 132 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 132 E C 1.867 178.453 176.600 -0.024 0.000 0.989 132 E CA 1.021 57.411 56.400 -0.016 0.000 0.800 132 E CB 0.017 29.709 29.700 -0.014 0.000 0.746 132 E HN 0.401 nan 8.360 nan 0.000 0.452 133 Q N -0.249 119.537 119.800 -0.025 0.000 2.096 133 Q HA -0.136 4.204 4.340 -0.000 0.000 0.204 133 Q C 2.146 178.115 176.000 -0.052 0.000 0.982 133 Q CA 1.677 57.460 55.803 -0.033 0.000 0.850 133 Q CB -0.166 28.559 28.738 -0.022 0.000 0.901 133 Q HN 0.317 nan 8.270 nan 0.000 0.422 134 A N 1.025 123.825 122.820 -0.033 0.000 1.897 134 A HA -0.197 4.123 4.320 -0.000 0.000 0.215 134 A C 1.801 179.353 177.584 -0.052 0.000 1.181 134 A CA 1.259 53.276 52.037 -0.033 0.000 0.620 134 A CB -0.314 18.693 19.000 0.012 0.000 0.821 134 A HN 0.311 nan 8.150 nan 0.000 0.443 135 E N -0.114 120.064 120.200 -0.037 0.000 2.077 135 E HA -0.140 4.210 4.350 -0.000 0.000 0.193 135 E C 2.317 178.882 176.600 -0.059 0.000 0.989 135 E CA 1.013 57.390 56.400 -0.038 0.000 0.800 135 E CB -0.287 29.399 29.700 -0.023 0.000 0.746 135 E HN 0.612 nan 8.360 nan 0.000 0.452 136 A N 1.325 124.106 122.820 -0.065 0.000 1.902 136 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 136 A C 1.988 179.494 177.584 -0.129 0.000 1.181 136 A CA 1.162 53.156 52.037 -0.072 0.000 0.623 136 A CB -0.322 18.647 19.000 -0.053 0.000 0.818 136 A HN 0.040 nan 8.150 nan 0.000 0.443 137 R N -0.737 119.638 120.500 -0.209 0.000 2.328 137 R HA 0.216 4.556 4.340 -0.000 0.000 0.200 137 R C 1.163 177.249 176.300 -0.358 0.000 0.983 137 R CA 0.531 56.372 56.100 -0.432 0.000 1.062 137 R CB -0.091 29.809 30.300 -0.667 0.000 0.956 137 R HN 0.471 nan 8.270 nan 0.000 0.479 138 A N -0.602 122.103 122.820 -0.192 0.000 2.469 138 A HA 0.348 4.668 4.320 -0.000 0.000 0.245 138 A C 1.108 178.639 177.584 -0.090 0.000 1.221 138 A CA 0.274 52.228 52.037 -0.138 0.000 0.946 138 A CB 0.484 19.433 19.000 -0.086 0.000 1.049 138 A HN 0.266 nan 8.150 nan 0.000 0.529 139 G N -0.344 108.409 108.800 -0.078 0.000 2.176 139 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.252 139 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.252 139 G C 0.562 175.446 174.900 -0.026 0.000 1.024 139 G CA 0.561 45.640 45.100 -0.035 0.000 0.755 139 G HN 0.500 nan 8.290 nan 0.000 0.507 140 L N -0.446 120.758 121.223 -0.032 0.000 2.554 140 L HA 0.338 4.678 4.340 -0.000 0.000 0.225 140 L C 0.905 177.765 176.870 -0.016 0.000 1.104 140 L CA -0.062 54.765 54.840 -0.022 0.000 0.866 140 L CB 0.077 42.122 42.059 -0.024 0.000 1.047 140 L HN 0.186 nan 8.230 nan 0.000 0.468 141 I N 0.814 121.373 120.570 -0.017 0.000 2.315 141 I HA 0.121 4.291 4.170 -0.000 0.000 0.291 141 I C 0.464 176.578 176.117 -0.004 0.000 1.006 141 I CA -0.385 60.908 61.300 -0.011 0.000 1.265 141 I CB 0.920 38.913 38.000 -0.012 0.000 1.387 141 I HN 0.107 nan 8.210 nan 0.000 0.475 142 E N 4.495 124.694 120.200 -0.002 0.000 2.498 142 E HA 0.172 4.522 4.350 -0.000 0.000 0.252 142 E C 1.028 177.631 176.600 0.006 0.000 1.025 142 E CA 0.533 56.934 56.400 0.002 0.000 0.938 142 E CB 0.308 30.009 29.700 0.001 0.000 0.947 142 E HN 0.924 nan 8.360 nan 0.000 0.478 143 G N 3.856 112.662 108.800 0.010 0.000 2.179 143 G HA2 -0.348 3.612 3.960 -0.000 0.000 0.257 143 G HA3 -0.348 3.612 3.960 -0.000 0.000 0.257 143 G C 0.126 175.037 174.900 0.019 0.000 1.010 143 G CA 0.697 45.805 45.100 0.014 0.000 0.736 143 G HN 0.447 nan 8.290 nan 0.000 0.513 144 K N -0.201 120.211 120.400 0.020 0.000 2.426 144 K HA 0.676 4.996 4.320 -0.000 0.000 0.254 144 K C 1.325 177.946 176.600 0.035 0.000 0.936 144 K CA -0.768 55.533 56.287 0.024 0.000 0.801 144 K CB 0.596 33.103 32.500 0.011 0.000 1.139 144 K HN 0.265 nan 8.250 nan 0.000 0.424 145 M N 1.449 121.087 119.600 0.064 0.000 7.319 145 M HA -0.351 4.129 4.480 -0.000 0.000 0.123 145 M C -0.092 176.305 176.300 0.162 0.000 0.480 145 M CA 1.518 56.885 55.300 0.111 0.000 1.311 145 M CB -1.271 31.352 32.600 0.039 0.000 0.421 145 M HN 0.968 nan 8.290 nan 0.000 0.166 146 H N -0.268 118.834 119.070 0.053 0.000 2.990 146 H HA 0.461 5.017 4.556 -0.000 0.000 0.343 146 H C -1.275 174.084 175.328 0.051 0.000 1.270 146 H CA -0.937 55.130 56.048 0.031 0.000 1.118 146 H CB 0.942 30.706 29.762 0.003 0.000 1.861 146 H HN 0.662 nan 8.280 nan 0.000 0.544 147 N N 0.851 119.576 118.700 0.042 0.000 2.402 147 N HA 0.019 4.759 4.740 -0.000 0.000 0.252 147 N C 0.645 176.084 175.510 -0.118 0.000 1.118 147 N CA 0.171 53.178 53.050 -0.072 0.000 0.945 147 N CB -0.234 38.222 38.487 -0.051 0.000 1.147 147 N HN 0.564 nan 8.380 nan 0.000 0.495 148 H N 1.949 120.696 119.070 -0.538 0.000 2.518 148 H HA -0.086 4.470 4.556 -0.000 0.000 0.289 148 H C 1.536 176.037 175.328 -1.378 0.000 1.051 148 H CA 0.779 56.341 56.048 -0.810 0.000 1.280 148 H CB 0.475 29.762 29.762 -0.792 0.000 1.380 148 H HN 0.674 nan 8.280 nan 0.000 0.566 149 G N 1.048 109.299 108.800 -0.914 0.000 2.442 149 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.219 149 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.219 149 G C 1.456 176.216 174.900 -0.233 0.000 1.141 149 G CA 0.591 45.344 45.100 -0.577 0.000 0.763 149 G HN 0.462 nan 8.290 nan 0.000 0.554 150 E N 0.603 120.706 120.200 -0.162 0.000 2.077 150 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 150 E C 2.117 178.711 176.600 -0.010 0.000 0.989 150 E CA 1.082 57.467 56.400 -0.024 0.000 0.800 150 E CB -0.104 29.605 29.700 0.014 0.000 0.746 150 E HN 0.324 nan 8.360 nan 0.000 0.452 151 D N 0.121 120.455 120.400 -0.109 0.000 2.123 151 D HA -0.175 4.465 4.640 -0.000 0.000 0.196 151 D C 1.738 178.091 176.300 0.089 0.000 0.992 151 D CA 0.887 54.858 54.000 -0.049 0.000 0.833 151 D CB -0.261 40.464 40.800 -0.126 0.000 0.954 151 D HN 0.326 nan 8.370 nan 0.000 0.455 152 W N 1.266 122.590 121.300 0.039 0.000 2.363 152 W HA 0.047 4.707 4.660 0.000 0.000 0.296 152 W C 2.563 179.074 176.519 -0.014 0.000 1.212 152 W CA 0.809 58.165 57.345 0.017 0.000 1.260 152 W CB -1.516 27.962 29.460 0.030 0.000 1.131 152 W HN 0.015 nan 8.180 nan 0.000 0.530 153 G N 0.452 109.373 108.800 0.203 0.000 2.418 153 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.217 153 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.217 153 G C 1.822 176.692 174.900 -0.051 0.000 1.158 153 G CA 1.820 46.978 45.100 0.096 0.000 0.771 153 G HN 0.253 nan 8.290 nan 0.000 0.545 154 A N 1.172 123.959 122.820 -0.054 0.000 1.902 154 A HA 0.292 4.612 4.320 -0.000 0.000 0.217 154 A C 2.812 180.175 177.584 -0.367 0.000 1.181 154 A CA 2.232 54.087 52.037 -0.303 0.000 0.623 154 A CB -0.779 18.236 19.000 0.025 0.000 0.818 154 A HN 0.757 nan 8.150 nan 0.000 0.443 155 A N -0.170 122.566 122.820 -0.140 0.000 1.930 155 A HA 0.199 4.519 4.320 -0.000 0.000 0.217 155 A C 2.492 179.978 177.584 -0.163 0.000 1.175 155 A CA 1.938 53.899 52.037 -0.127 0.000 0.627 155 A CB -0.996 18.013 19.000 0.014 0.000 0.815 155 A HN 1.054 nan 8.150 nan 0.000 0.443 156 A N -0.447 122.304 122.820 -0.114 0.000 1.908 156 A HA -0.055 4.265 4.320 -0.000 0.000 0.218 156 A C 2.223 179.706 177.584 -0.168 0.000 1.181 156 A CA 1.994 53.970 52.037 -0.102 0.000 0.627 156 A CB -0.906 18.069 19.000 -0.041 0.000 0.818 156 A HN 0.418 nan 8.150 nan 0.000 0.445 157 V N -0.192 119.557 119.914 -0.276 0.000 2.379 157 V HA -0.226 3.894 4.120 -0.000 0.000 0.245 157 V C 2.498 178.373 176.094 -0.364 0.000 1.044 157 V CA 2.157 64.273 62.300 -0.307 0.000 1.036 157 V CB -0.707 30.841 31.823 -0.458 0.000 0.664 157 V HN 0.791 nan 8.190 nan 0.000 0.453 158 E N -0.098 119.760 120.200 -0.570 0.000 2.051 158 E HA -0.232 4.118 4.350 -0.000 0.000 0.192 158 E C 2.221 178.573 176.600 -0.412 0.000 0.991 158 E CA 1.392 57.310 56.400 -0.803 0.000 0.799 158 E CB -0.071 29.033 29.700 -0.993 0.000 0.748 158 E HN 0.345 nan 8.360 nan 0.000 0.449 159 M N 0.002 119.462 119.600 -0.233 0.000 2.476 159 M HA -0.001 4.479 4.480 -0.000 0.000 0.262 159 M C 2.039 178.328 176.300 -0.017 0.000 1.079 159 M CA 0.965 56.230 55.300 -0.058 0.000 1.104 159 M CB -0.396 32.177 32.600 -0.044 0.000 1.409 159 M HN 0.227 nan 8.290 nan 0.000 0.467 160 A N -1.093 121.682 122.820 -0.076 0.000 2.195 160 A HA 0.076 4.396 4.320 -0.000 0.000 0.210 160 A C 1.989 179.558 177.584 -0.026 0.000 1.165 160 A CA 1.024 53.036 52.037 -0.042 0.000 0.806 160 A CB -0.219 18.748 19.000 -0.056 0.000 0.847 160 A HN 0.413 nan 8.150 nan 0.000 0.482 161 T N -1.468 113.052 114.554 -0.057 0.000 3.058 161 T HA 0.073 4.423 4.350 -0.000 0.000 0.247 161 T C 1.820 176.490 174.700 -0.051 0.000 0.987 161 T CA 0.698 62.781 62.100 -0.029 0.000 1.062 161 T CB 0.044 68.913 68.868 0.002 0.000 1.048 161 T HN 0.454 nan 8.240 nan 0.000 0.468 162 K N 0.876 121.175 120.400 -0.169 0.000 2.113 162 K HA -0.081 4.239 4.320 -0.000 0.000 0.208 162 K C 0.824 177.160 176.600 -0.440 0.000 1.047 162 K CA 1.666 57.739 56.287 -0.357 0.000 0.928 162 K CB -0.239 31.852 32.500 -0.680 0.000 0.716 162 K HN 0.348 nan 8.250 nan 0.000 0.446 163 F N 0.880 120.826 119.950 -0.007 0.000 2.664 163 F HA 0.189 4.716 4.527 -0.000 0.000 0.303 163 F C 0.496 176.293 175.800 -0.005 0.000 1.092 163 F CA -1.078 56.918 58.000 -0.006 0.000 1.305 163 F CB 0.022 39.008 39.000 -0.022 0.000 1.054 163 F HN -0.081 nan 8.300 nan 0.000 0.565 164 N N 0.000 118.762 118.700 0.104 0.000 1.763 164 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 164 N CA 0.000 53.091 53.050 0.068 0.000 0.885 164 N CB 0.000 38.510 38.487 0.038 0.000 1.341 164 N HN 0.000 nan 8.380 nan 0.000 0.667