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 2zgt_1_A DATA FIRST_RESID 0 DATA SEQUENCE MQGVNIYNIS AGTSVDLAAP VTTGDIVTFF SSALXXXXXX XXPNNTTLNL DATA SEQUENCE FAENGAYLLH IAFRLQENVI IFNSRQPDGP WLVEQRVSDX XXXGAGIDGK DATA SEQUENCE AMVTVFDHGD KYQVVINEKT VIQYTKQISG LTSSLSYNAT XXXXXXXTVV DATA SEQUENCE EAVTYTGLA 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.324 176.300 0.040 0.000 1.140 0 M CA 0.000 55.320 55.300 0.033 0.000 0.988 0 M CB 0.000 32.615 32.600 0.025 0.000 1.302 1 Q N 1.763 121.591 119.800 0.047 0.000 2.300 1 Q HA 0.585 0.139 4.340 -7.977 0.000 0.280 1 Q C 0.101 176.131 176.000 0.050 0.000 1.033 1 Q CA 0.737 56.577 55.803 0.062 0.000 0.903 1 Q CB 0.781 29.563 28.738 0.074 0.000 1.195 1 Q HN 0.714 nan 8.270 nan 0.000 0.386 2 G N 0.135 108.964 108.800 0.048 0.000 2.696 2 G HA2 0.601 -0.226 3.960 -7.977 0.000 0.295 2 G HA3 0.601 -0.226 3.960 -7.977 0.000 0.295 2 G C -1.535 173.346 174.900 -0.031 0.000 1.398 2 G CA -0.649 44.457 45.100 0.011 0.000 0.920 2 G HN 0.410 nan 8.290 nan 0.000 0.492 3 V N 1.963 121.824 119.914 -0.087 0.000 2.459 3 V HA 0.517 -0.149 4.120 -7.977 0.000 0.295 3 V C -0.621 175.343 176.094 -0.216 0.000 1.029 3 V CA -1.028 61.144 62.300 -0.213 0.000 0.874 3 V CB 1.623 33.311 31.823 -0.225 0.000 0.985 3 V HN 0.683 nan 8.190 nan 0.000 0.438 4 N N 4.507 123.045 118.700 -0.270 0.000 2.258 4 N HA 0.641 0.594 4.740 -7.977 0.000 0.299 4 N C -1.196 174.013 175.510 -0.502 0.000 1.047 4 N CA -0.400 52.428 53.050 -0.371 0.000 0.814 4 N CB 2.936 41.264 38.487 -0.266 0.000 1.413 4 N HN 0.486 nan 8.380 nan 0.000 0.478 5 I N 2.063 122.258 120.570 -0.624 0.000 2.474 5 I HA 0.437 -0.179 4.170 -7.977 0.000 0.294 5 I C -1.098 174.633 176.117 -0.643 0.000 1.005 5 I CA -0.705 60.324 61.300 -0.452 0.000 1.113 5 I CB 1.064 38.909 38.000 -0.259 0.000 1.289 5 I HN 0.362 nan 8.210 nan 0.000 0.436 6 Y N 3.033 123.318 120.300 -0.025 0.000 2.492 6 Y HA 0.395 0.145 4.550 -8.001 0.000 0.346 6 Y C -0.410 175.504 175.900 0.023 0.000 0.997 6 Y CA -0.973 57.127 58.100 -0.001 0.000 1.025 6 Y CB 1.657 40.121 38.460 0.006 0.000 1.263 6 Y HN 0.409 nan 8.280 nan 0.000 0.454 7 N N 2.412 121.218 118.700 0.176 0.000 2.511 7 N HA 0.468 0.422 4.740 -7.977 0.000 0.249 7 N C -1.523 174.065 175.510 0.131 0.000 0.971 7 N CA -0.226 52.893 53.050 0.116 0.000 0.938 7 N CB 0.552 39.078 38.487 0.064 0.000 1.131 7 N HN 0.534 nan 8.380 nan 0.000 0.505 8 I N 1.451 122.103 120.570 0.136 0.000 2.297 8 I HA 0.198 -0.419 4.170 -7.977 0.000 0.291 8 I C 0.463 176.693 176.117 0.188 0.000 1.033 8 I CA -0.459 60.937 61.300 0.160 0.000 1.253 8 I CB 1.067 39.188 38.000 0.203 0.000 1.396 8 I HN 0.328 nan 8.210 nan 0.000 0.476 9 S N 4.599 120.405 115.700 0.176 0.000 2.564 9 S HA 0.374 0.058 4.470 -7.977 0.000 0.278 9 S C 0.514 175.276 174.600 0.270 0.000 1.333 9 S CA -0.706 57.607 58.200 0.188 0.000 1.048 9 S CB 0.742 64.008 63.200 0.110 0.000 0.900 9 S HN 0.691 nan 8.310 nan 0.000 0.505 10 A N 2.772 125.772 122.820 0.301 0.000 2.567 10 A HA 0.453 -0.013 4.320 -7.977 0.000 0.240 10 A C 1.463 179.010 177.584 -0.061 0.000 1.053 10 A CA 0.412 52.453 52.037 0.006 0.000 0.755 10 A CB -0.981 17.972 19.000 -0.079 0.000 0.978 10 A HN 1.876 nan 8.150 nan 0.000 0.507 11 G N 1.672 110.388 108.800 -0.140 0.000 2.136 11 G HA2 -0.043 -0.870 3.960 -7.977 0.000 0.242 11 G HA3 -0.043 -0.870 3.960 -7.977 0.000 0.242 11 G C 0.374 175.275 174.900 0.003 0.000 0.989 11 G CA 1.057 46.120 45.100 -0.062 0.000 0.682 11 G HN 2.472 nan 8.290 nan 0.000 0.522 12 T N -2.345 112.234 114.554 0.042 0.000 2.883 12 T HA 0.859 0.423 4.350 -7.977 0.000 0.296 12 T C -0.025 174.720 174.700 0.075 0.000 1.117 12 T CA 0.487 62.616 62.100 0.048 0.000 1.006 12 T CB 2.249 71.149 68.868 0.053 0.000 1.191 12 T HN 1.474 nan 8.240 nan 0.000 0.508 13 S N -0.200 115.522 115.700 0.036 0.000 2.715 13 S HA 0.887 0.571 4.470 -7.977 0.000 0.307 13 S C -0.372 174.238 174.600 0.016 0.000 1.119 13 S CA -0.495 57.729 58.200 0.040 0.000 0.937 13 S CB 1.247 64.424 63.200 -0.039 0.000 1.150 13 S HN 1.849 nan 8.310 nan 0.000 0.521 14 V N -1.683 118.228 119.914 -0.006 0.000 2.686 14 V HA 0.573 -0.093 4.120 -7.977 0.000 0.306 14 V C -1.347 174.684 176.094 -0.105 0.000 1.065 14 V CA -0.857 61.416 62.300 -0.046 0.000 0.894 14 V CB 1.669 33.453 31.823 -0.064 0.000 1.004 14 V HN 0.878 nan 8.190 nan 0.000 0.424 15 D N 4.160 124.521 120.400 -0.065 0.000 2.343 15 D HA 0.383 0.236 4.640 -7.977 0.000 0.255 15 D C -0.040 176.215 176.300 -0.074 0.000 1.187 15 D CA 0.218 54.183 54.000 -0.059 0.000 0.875 15 D CB 1.837 42.625 40.800 -0.020 0.000 1.136 15 D HN 0.578 nan 8.370 nan 0.000 0.469 16 L N 2.041 123.195 121.223 -0.115 0.000 2.367 16 L HA 0.135 -0.311 4.340 -7.977 0.000 0.275 16 L C 1.572 178.493 176.870 0.085 0.000 1.129 16 L CA -0.409 54.373 54.840 -0.095 0.000 0.839 16 L CB 1.128 43.118 42.059 -0.115 0.000 1.133 16 L HN 0.444 nan 8.230 nan 0.000 0.453 17 A N 3.434 126.391 122.820 0.229 0.000 2.168 17 A HA 0.328 -0.138 4.320 -7.977 0.000 0.215 17 A C 0.924 178.568 177.584 0.100 0.000 1.152 17 A CA 1.056 53.179 52.037 0.143 0.000 0.716 17 A CB -0.133 18.945 19.000 0.130 0.000 0.794 17 A HN 0.719 nan 8.150 nan 0.000 0.465 18 A N 0.693 123.583 122.820 0.117 0.000 2.530 18 A HA 0.604 0.138 4.320 -7.977 0.000 0.279 18 A C -2.983 174.641 177.584 0.067 0.000 1.109 18 A CA -1.412 50.672 52.037 0.077 0.000 0.763 18 A CB 0.898 19.940 19.000 0.070 0.000 1.257 18 A HN 0.113 nan 8.150 nan 0.000 0.424 19 P HA 0.151 nan 4.420 nan 0.000 0.269 19 P C -0.257 177.073 177.300 0.050 0.000 1.217 19 P CA 0.171 63.296 63.100 0.043 0.000 0.783 19 P CB 0.868 32.594 31.700 0.043 0.000 0.898 20 V N 2.351 122.296 119.914 0.051 0.000 2.364 20 V HA 0.299 -0.368 4.120 -7.977 0.000 0.272 20 V C 0.956 177.102 176.094 0.087 0.000 1.036 20 V CA 0.286 62.625 62.300 0.065 0.000 0.880 20 V CB 0.804 32.658 31.823 0.052 0.000 0.991 20 V HN 0.723 nan 8.190 nan 0.000 0.460 21 T N 2.884 117.488 114.554 0.083 0.000 2.718 21 T HA 0.340 -0.096 4.350 -7.977 0.000 0.267 21 T C 0.153 174.904 174.700 0.085 0.000 0.957 21 T CA -0.320 61.829 62.100 0.081 0.000 1.025 21 T CB 1.612 70.519 68.868 0.064 0.000 1.355 21 T HN 0.614 nan 8.240 nan 0.000 0.572 22 T N 1.400 115.996 114.554 0.070 0.000 2.871 22 T HA 0.404 -0.032 4.350 -7.977 0.000 0.296 22 T C 1.219 175.973 174.700 0.091 0.000 0.998 22 T CA 1.255 63.399 62.100 0.074 0.000 1.162 22 T CB -0.034 68.870 68.868 0.059 0.000 0.947 22 T HN 1.111 nan 8.240 nan 0.000 0.536 23 G N 3.143 112.012 108.800 0.117 0.000 2.175 23 G HA2 -0.182 -1.008 3.960 -7.977 0.000 0.244 23 G HA3 -0.182 -1.008 3.960 -7.977 0.000 0.244 23 G C -0.214 174.769 174.900 0.137 0.000 0.982 23 G CA -0.279 44.902 45.100 0.134 0.000 0.641 23 G HN 0.670 nan 8.290 nan 0.000 0.527 24 D N -0.071 120.402 120.400 0.121 0.000 2.277 24 D HA 0.747 0.601 4.640 -7.977 0.000 0.250 24 D C 0.678 177.033 176.300 0.090 0.000 1.032 24 D CA -0.103 53.965 54.000 0.114 0.000 0.947 24 D CB 1.629 42.486 40.800 0.094 0.000 1.159 24 D HN 0.286 nan 8.370 nan 0.000 0.460 25 I N 0.158 120.770 120.570 0.071 0.000 2.846 25 I HA 0.528 -0.088 4.170 -7.977 0.000 0.307 25 I C -0.694 175.401 176.117 -0.036 0.000 1.053 25 I CA -1.125 60.135 61.300 -0.067 0.000 1.050 25 I CB 2.538 40.466 38.000 -0.121 0.000 1.239 25 I HN -0.039 nan 8.210 nan 0.000 0.439 26 V N 2.904 122.708 119.914 -0.182 0.000 2.851 26 V HA 0.622 -0.044 4.120 -7.977 0.000 0.307 26 V C -1.241 174.632 176.094 -0.369 0.000 1.129 26 V CA 0.146 62.297 62.300 -0.247 0.000 0.932 26 V CB 2.452 34.079 31.823 -0.327 0.000 1.024 26 V HN 0.817 nan 8.190 nan 0.000 0.426 27 T N 7.083 121.384 114.554 -0.422 0.000 2.928 27 T HA 0.624 0.188 4.350 -7.977 0.000 0.296 27 T C -1.069 173.186 174.700 -0.742 0.000 1.000 27 T CA -0.047 61.746 62.100 -0.513 0.000 0.989 27 T CB 0.940 69.558 68.868 -0.418 0.000 1.005 27 T HN 0.434 nan 8.240 nan 0.000 0.442 28 F N 2.350 122.025 119.950 -0.460 0.000 2.399 28 F HA 0.635 0.377 4.527 -7.975 0.000 0.334 28 F C -0.168 175.260 175.800 -0.620 0.000 1.097 28 F CA -1.043 56.724 58.000 -0.388 0.000 1.076 28 F CB 0.913 39.789 39.000 -0.207 0.000 1.162 28 F HN 0.458 nan 8.300 nan 0.000 0.495 29 F N 1.473 121.482 119.950 0.098 0.000 2.375 29 F HA 0.437 4.955 4.527 -0.015 0.000 0.361 29 F C -0.196 175.577 175.800 -0.044 0.000 1.117 29 F CA -0.756 57.256 58.000 0.019 0.000 1.037 29 F CB 1.487 40.487 39.000 -0.001 0.000 1.192 29 F HN 0.334 nan 8.300 nan 0.000 0.452 30 S N -0.289 115.430 115.700 0.032 0.000 2.745 30 S HA 0.232 -0.084 4.470 -7.977 0.000 0.283 30 S C 0.591 175.161 174.600 -0.050 0.000 1.170 30 S CA -0.463 57.693 58.200 -0.074 0.000 1.119 30 S CB 1.162 64.242 63.200 -0.201 0.000 1.035 30 S HN 0.594 nan 8.310 nan 0.000 0.483 31 S N 2.093 117.779 115.700 -0.023 0.000 2.469 31 S HA 0.006 -0.311 4.470 -7.977 0.000 0.238 31 S C 1.338 175.919 174.600 -0.031 0.000 0.998 31 S CA 0.392 58.584 58.200 -0.014 0.000 0.957 31 S CB -0.450 62.748 63.200 -0.003 0.000 0.764 31 S HN 1.196 nan 8.310 nan 0.000 0.514 32 A N 1.910 124.701 122.820 -0.048 0.000 2.604 32 A HA 0.617 0.151 4.320 -7.977 0.000 0.248 32 A C 0.423 177.955 177.584 -0.086 0.000 1.466 32 A CA -0.359 51.652 52.037 -0.044 0.000 1.222 32 A CB -1.318 17.677 19.000 -0.009 0.000 0.945 32 A HN 0.973 nan 8.150 nan 0.000 0.600 43 N N 0.403 119.093 118.700 -0.016 0.000 2.521 43 N HA -0.027 -0.073 4.740 -7.977 0.000 0.188 43 N C -0.421 175.087 175.510 -0.003 0.000 1.146 43 N CA 0.212 53.257 53.050 -0.007 0.000 0.893 43 N CB -0.009 38.473 38.487 -0.008 0.000 0.975 43 N HN 0.268 nan 8.380 nan 0.000 0.451 44 N N 0.614 119.305 118.700 -0.016 0.000 2.577 44 N HA 0.220 0.174 4.740 -7.977 0.000 0.275 44 N C -1.225 174.265 175.510 -0.032 0.000 1.091 44 N CA -0.109 52.931 53.050 -0.017 0.000 0.843 44 N CB 1.992 40.460 38.487 -0.032 0.000 1.295 44 N HN -0.049 nan 8.380 nan 0.000 0.530 45 T N 0.496 115.048 114.554 -0.004 0.000 2.907 45 T HA 0.734 0.298 4.350 -7.977 0.000 0.292 45 T C 0.027 174.747 174.700 0.032 0.000 1.043 45 T CA -0.479 61.598 62.100 -0.037 0.000 1.003 45 T CB 1.974 70.775 68.868 -0.111 0.000 1.084 45 T HN 0.501 nan 8.240 nan 0.000 0.483 46 T N 0.157 114.697 114.554 -0.023 0.000 2.894 46 T HA 0.782 0.345 4.350 -7.977 0.000 0.309 46 T C -1.392 173.274 174.700 -0.057 0.000 1.208 46 T CA -0.881 61.192 62.100 -0.045 0.000 1.016 46 T CB 0.943 69.789 68.868 -0.037 0.000 1.192 46 T HN 0.424 nan 8.240 nan 0.000 0.491 47 L N 2.096 123.226 121.223 -0.156 0.000 2.431 47 L HA 0.625 0.179 4.340 -7.977 0.000 0.266 47 L C -0.844 175.905 176.870 -0.202 0.000 0.978 47 L CA -0.976 53.682 54.840 -0.302 0.000 0.822 47 L CB 2.150 43.814 42.059 -0.659 0.000 1.310 47 L HN 0.699 nan 8.230 nan 0.000 0.409 48 N N 3.930 122.561 118.700 -0.115 0.000 2.225 48 N HA 0.551 0.504 4.740 -7.977 0.000 0.298 48 N C -1.346 174.090 175.510 -0.123 0.000 1.076 48 N CA -0.576 52.391 53.050 -0.139 0.000 0.792 48 N CB 3.105 41.416 38.487 -0.293 0.000 1.498 48 N HN 0.395 nan 8.380 nan 0.000 0.474 49 L N 2.467 123.572 121.223 -0.196 0.000 2.276 49 L HA 0.501 0.055 4.340 -7.977 0.000 0.286 49 L C -0.619 176.138 176.870 -0.188 0.000 1.024 49 L CA -0.487 54.289 54.840 -0.106 0.000 0.826 49 L CB 0.261 42.229 42.059 -0.152 0.000 1.211 49 L HN 0.347 nan 8.230 nan 0.000 0.422 50 F N 1.578 121.493 119.950 -0.057 0.000 2.432 50 F HA 0.665 0.403 4.527 -7.981 0.000 0.329 50 F C 0.688 176.463 175.800 -0.042 0.000 1.076 50 F CA -0.468 57.472 58.000 -0.101 0.000 1.018 50 F CB 1.864 40.759 39.000 -0.175 0.000 1.201 50 F HN 0.460 nan 8.300 nan 0.000 0.489 51 A N 1.721 124.675 122.820 0.222 0.000 2.294 51 A HA 0.377 -0.089 4.320 -7.977 0.000 0.330 51 A C 1.090 178.725 177.584 0.086 0.000 1.133 51 A CA -0.536 51.579 52.037 0.131 0.000 0.836 51 A CB 0.717 19.788 19.000 0.118 0.000 1.190 51 A HN 0.835 nan 8.150 nan 0.000 0.492 52 E N 1.025 121.254 120.200 0.049 0.000 2.086 52 E HA -0.263 -0.700 4.350 -7.977 0.000 0.205 52 E C 0.937 177.539 176.600 0.004 0.000 1.027 52 E CA 2.122 58.531 56.400 0.016 0.000 0.830 52 E CB -0.271 29.439 29.700 0.017 0.000 0.751 52 E HN 0.839 nan 8.360 nan 0.000 0.456 53 N N -0.135 118.579 118.700 0.023 0.000 2.535 53 N HA 0.012 -0.034 4.740 -7.977 0.000 0.203 53 N C 0.988 176.510 175.510 0.020 0.000 1.301 53 N CA 0.978 54.038 53.050 0.017 0.000 0.859 53 N CB -0.216 38.287 38.487 0.026 0.000 1.055 53 N HN 0.213 nan 8.380 nan 0.000 0.457 54 G N -2.075 106.729 108.800 0.007 0.000 2.166 54 G HA2 -0.268 -1.095 3.960 -7.977 0.000 0.260 54 G HA3 -0.268 -1.095 3.960 -7.977 0.000 0.260 54 G C 0.281 175.280 174.900 0.166 0.000 0.986 54 G CA 0.292 45.386 45.100 -0.010 0.000 0.683 54 G HN 0.885 nan 8.290 nan 0.000 0.527 55 A N -0.619 122.309 122.820 0.181 0.000 2.371 55 A HA 0.656 0.189 4.320 -7.977 0.000 0.257 55 A C -0.067 177.658 177.584 0.234 0.000 1.089 55 A CA -0.339 51.821 52.037 0.205 0.000 0.794 55 A CB 0.434 19.509 19.000 0.126 0.000 1.029 55 A HN 0.610 nan 8.150 nan 0.000 0.488 56 Y N 2.799 123.089 120.300 -0.016 0.000 2.691 56 Y HA 0.152 -0.084 4.550 -7.977 0.000 0.338 56 Y C 0.992 176.873 175.900 -0.032 0.000 1.148 56 Y CA -0.573 57.418 58.100 -0.181 0.000 1.430 56 Y CB 0.467 38.801 38.460 -0.209 0.000 1.303 56 Y HN 0.597 nan 8.280 nan 0.000 0.499 57 L N 2.234 123.528 121.223 0.117 0.000 2.012 57 L HA -0.145 -0.591 4.340 -7.977 0.000 0.210 57 L C 0.249 177.268 176.870 0.249 0.000 1.073 57 L CA 1.438 56.415 54.840 0.228 0.000 0.748 57 L CB -0.527 41.682 42.059 0.250 0.000 0.891 57 L HN 0.466 nan 8.230 nan 0.000 0.431 58 L N -1.870 119.368 121.223 0.026 0.000 2.470 58 L HA 0.369 -0.077 4.340 -7.977 0.000 0.268 58 L C -1.250 175.620 176.870 0.000 0.000 0.964 58 L CA -0.541 54.235 54.840 -0.106 0.000 0.839 58 L CB 1.512 43.236 42.059 -0.557 0.000 1.276 58 L HN 0.206 nan 8.230 nan 0.000 0.403 59 H N 5.133 124.190 119.070 -0.021 0.000 2.762 59 H HA 0.637 0.407 4.556 -7.976 0.000 0.310 59 H C -1.400 173.815 175.328 -0.189 0.000 1.004 59 H CA -0.497 55.552 56.048 0.002 0.000 1.267 59 H CB 0.727 30.603 29.762 0.189 0.000 1.437 59 H HN 0.571 nan 8.280 nan 0.000 0.498 60 I N 4.541 124.761 120.570 -0.584 0.000 2.321 60 I HA 0.549 -0.067 4.170 -7.977 0.000 0.291 60 I C -0.207 175.429 176.117 -0.802 0.000 0.998 60 I CA -0.788 60.060 61.300 -0.753 0.000 1.227 60 I CB 1.447 39.152 38.000 -0.492 0.000 1.368 60 I HN 0.676 nan 8.210 nan 0.000 0.466 61 A N 6.633 128.914 122.820 -0.900 0.000 2.330 61 A HA 0.752 0.285 4.320 -7.977 0.000 0.313 61 A C -1.048 176.236 177.584 -0.501 0.000 1.124 61 A CA -0.373 51.325 52.037 -0.564 0.000 0.774 61 A CB 0.530 19.223 19.000 -0.512 0.000 1.198 61 A HN 0.523 nan 8.150 nan 0.000 0.465 62 F N 2.097 121.871 119.950 -0.295 0.000 2.334 62 F HA 0.381 0.123 4.527 -7.976 0.000 0.365 62 F C 0.906 176.613 175.800 -0.156 0.000 1.124 62 F CA -0.070 57.803 58.000 -0.212 0.000 1.166 62 F CB 1.020 39.926 39.000 -0.156 0.000 1.355 62 F HN 0.498 nan 8.300 nan 0.000 0.532 63 R N 4.320 124.791 120.500 -0.048 0.000 2.198 63 R HA 0.364 -0.082 4.340 -7.977 0.000 0.339 63 R C 0.669 176.962 176.300 -0.012 0.000 1.020 63 R CA -0.293 55.783 56.100 -0.040 0.000 0.864 63 R CB 0.963 31.215 30.300 -0.080 0.000 1.105 63 R HN 0.733 nan 8.270 nan 0.000 0.463 64 L N 2.255 123.483 121.223 0.008 0.000 2.249 64 L HA -0.091 -0.538 4.340 -7.977 0.000 0.207 64 L C 2.177 179.046 176.870 -0.001 0.000 1.090 64 L CA 0.458 55.305 54.840 0.011 0.000 0.802 64 L CB -0.250 41.819 42.059 0.017 0.000 0.947 64 L HN 0.610 nan 8.230 nan 0.000 0.453 65 Q N 1.128 120.923 119.800 -0.009 0.000 2.547 65 Q HA -0.131 -0.578 4.340 -7.977 0.000 0.217 65 Q C 0.363 176.355 176.000 -0.014 0.000 0.978 65 Q CA 1.096 56.893 55.803 -0.011 0.000 0.962 65 Q CB 0.047 28.777 28.738 -0.014 0.000 0.990 65 Q HN 0.632 nan 8.270 nan 0.000 0.538 66 E N 0.167 120.357 120.200 -0.016 0.000 2.679 66 E HA 0.059 -0.377 4.350 -7.977 0.000 0.221 66 E C -0.526 176.064 176.600 -0.016 0.000 0.928 66 E CA -0.344 56.045 56.400 -0.019 0.000 1.296 66 E CB 0.277 29.958 29.700 -0.032 0.000 1.235 66 E HN 0.266 nan 8.360 nan 0.000 0.622 67 N N 1.743 120.438 118.700 -0.009 0.000 2.629 67 N HA -0.175 -0.221 4.740 -7.977 0.000 0.278 67 N C -1.422 174.080 175.510 -0.013 0.000 1.102 67 N CA 0.830 53.879 53.050 -0.001 0.000 0.759 67 N CB -0.557 37.933 38.487 0.005 0.000 0.911 67 N HN 0.146 nan 8.380 nan 0.000 0.553 68 V N 3.389 123.282 119.914 -0.035 0.000 3.167 68 V HA 0.534 -0.132 4.120 -7.977 0.000 0.293 68 V C -1.095 174.910 176.094 -0.149 0.000 1.379 68 V CA -0.998 61.264 62.300 -0.063 0.000 1.019 68 V CB 2.149 33.937 31.823 -0.060 0.000 1.115 68 V HN 0.191 nan 8.190 nan 0.000 0.442 69 I N 5.724 126.170 120.570 -0.207 0.000 2.412 69 I HA 0.545 -0.071 4.170 -7.977 0.000 0.296 69 I C -0.545 175.271 176.117 -0.502 0.000 0.987 69 I CA -0.582 60.418 61.300 -0.499 0.000 1.180 69 I CB 1.623 39.307 38.000 -0.527 0.000 1.340 69 I HN 0.354 nan 8.210 nan 0.000 0.455 70 I N 6.166 126.294 120.570 -0.738 0.000 2.436 70 I HA 0.405 -0.211 4.170 -7.977 0.000 0.289 70 I C -0.663 174.978 176.117 -0.793 0.000 1.010 70 I CA -0.702 60.273 61.300 -0.542 0.000 1.098 70 I CB 1.370 39.154 38.000 -0.361 0.000 1.266 70 I HN 0.237 nan 8.210 nan 0.000 0.434 71 F N 5.254 125.113 119.950 -0.151 0.000 2.467 71 F HA 0.562 0.299 4.527 -7.982 0.000 0.336 71 F C 0.463 176.290 175.800 0.046 0.000 1.123 71 F CA -0.498 57.411 58.000 -0.151 0.000 0.964 71 F CB 1.539 40.470 39.000 -0.115 0.000 1.136 71 F HN 0.390 nan 8.300 nan 0.000 0.447 72 N N 0.349 119.170 118.700 0.202 0.000 2.825 72 N HA 0.545 0.498 4.740 -7.977 0.000 0.253 72 N C -1.653 174.196 175.510 0.565 0.000 1.426 72 N CA -0.462 52.844 53.050 0.427 0.000 0.851 72 N CB 2.490 41.165 38.487 0.313 0.000 1.470 72 N HN 0.474 nan 8.380 nan 0.000 0.517 73 S N 0.039 116.105 115.700 0.611 0.000 2.599 73 S HA 0.703 0.387 4.470 -7.977 0.000 0.287 73 S C -1.075 173.577 174.600 0.087 0.000 1.105 73 S CA -0.633 57.810 58.200 0.404 0.000 0.899 73 S CB 2.403 65.831 63.200 0.380 0.000 1.100 73 S HN 0.520 nan 8.310 nan 0.000 0.482 74 R N 1.272 121.655 120.500 -0.194 0.000 2.536 74 R HA 0.222 -0.224 4.340 -7.977 0.000 0.269 74 R C -1.408 174.767 176.300 -0.208 0.000 1.113 74 R CA -0.555 55.241 56.100 -0.507 0.000 0.948 74 R CB 0.998 30.343 30.300 -1.592 0.000 1.237 74 R HN 0.570 nan 8.270 nan 0.000 0.441 75 Q N 3.918 123.630 119.800 -0.146 0.000 2.443 75 Q HA 0.125 -0.322 4.340 -7.977 0.000 0.232 75 Q C -1.575 174.400 176.000 -0.043 0.000 1.026 75 Q CA -1.421 54.353 55.803 -0.048 0.000 0.924 75 Q CB 0.856 29.572 28.738 -0.038 0.000 1.256 75 Q HN 0.463 nan 8.270 nan 0.000 0.519 76 P HA -0.221 nan 4.420 nan 0.000 0.214 76 P C 0.339 177.635 177.300 -0.006 0.000 1.163 76 P CA 1.943 65.063 63.100 0.034 0.000 0.889 76 P CB 0.242 31.960 31.700 0.030 0.000 0.790 77 D N -0.490 119.896 120.400 -0.022 0.000 2.240 77 D HA 0.056 -0.090 4.640 -7.977 0.000 0.206 77 D C 1.629 177.894 176.300 -0.059 0.000 0.963 77 D CA 0.316 54.298 54.000 -0.031 0.000 0.863 77 D CB -1.458 39.331 40.800 -0.019 0.000 0.973 77 D HN 0.134 nan 8.370 nan 0.000 0.501 78 G N 1.343 110.097 108.800 -0.078 0.000 2.712 78 G HA2 0.372 -0.454 3.960 -7.977 0.000 0.258 78 G HA3 0.372 -0.454 3.960 -7.977 0.000 0.258 78 G C -2.196 172.598 174.900 -0.177 0.000 1.241 78 G CA -0.688 44.351 45.100 -0.103 0.000 0.923 78 G HN 0.143 nan 8.290 nan 0.000 0.548 79 P HA 0.251 nan 4.420 nan 0.000 0.285 79 P C -0.808 176.365 177.300 -0.212 0.000 1.280 79 P CA -0.986 62.020 63.100 -0.155 0.000 0.862 79 P CB 1.231 32.908 31.700 -0.038 0.000 1.153 80 W N 0.558 121.816 121.300 -0.070 0.000 2.187 80 W HA 0.128 0.000 4.660 -7.980 0.000 0.348 80 W C 0.772 177.278 176.519 -0.021 0.000 1.282 80 W CA 0.077 57.376 57.345 -0.077 0.000 1.271 80 W CB -0.099 29.297 29.460 -0.106 0.000 1.170 80 W HN 0.194 nan 8.180 nan 0.000 0.583 81 L N 1.035 122.436 121.223 0.297 0.000 2.558 81 L HA 0.416 -0.030 4.340 -7.977 0.000 0.260 81 L C 0.058 177.049 176.870 0.202 0.000 1.130 81 L CA -1.418 53.538 54.840 0.194 0.000 1.049 81 L CB -0.455 41.696 42.059 0.153 0.000 1.758 81 L HN -0.105 nan 8.230 nan 0.000 0.555 82 V N 1.637 121.640 119.914 0.148 0.000 2.519 82 V HA -0.100 -0.767 4.120 -7.977 0.000 0.258 82 V C 0.621 176.815 176.094 0.167 0.000 0.989 82 V CA 0.393 62.765 62.300 0.120 0.000 1.170 82 V CB -1.338 30.526 31.823 0.068 0.000 1.066 82 V HN 0.608 nan 8.190 nan 0.000 0.469 83 E N 4.051 124.342 120.200 0.152 0.000 2.414 83 E HA 0.054 -0.383 4.350 -7.977 0.000 0.263 83 E C -0.140 176.554 176.600 0.158 0.000 1.000 83 E CA -0.412 56.079 56.400 0.152 0.000 0.914 83 E CB 0.602 30.337 29.700 0.058 0.000 0.948 83 E HN 0.632 nan 8.360 nan 0.000 0.444 84 Q N 3.079 123.026 119.800 0.245 0.000 2.293 84 Q HA 0.333 -0.114 4.340 -7.977 0.000 0.261 84 Q C -1.237 174.917 176.000 0.256 0.000 0.960 84 Q CA -0.406 55.548 55.803 0.253 0.000 0.882 84 Q CB 1.315 30.274 28.738 0.368 0.000 1.275 84 Q HN 0.446 nan 8.270 nan 0.000 0.445 85 R N 1.668 122.266 120.500 0.163 0.000 2.494 85 R HA 0.705 0.259 4.340 -7.977 0.000 0.305 85 R C -1.049 175.329 176.300 0.130 0.000 0.959 85 R CA -0.943 55.227 56.100 0.117 0.000 0.864 85 R CB 1.670 31.995 30.300 0.041 0.000 1.159 85 R HN 0.283 nan 8.270 nan 0.000 0.446 86 V N 2.158 122.160 119.914 0.146 0.000 2.495 86 V HA 0.122 -0.544 4.120 -7.977 0.000 0.298 86 V C 0.982 177.110 176.094 0.057 0.000 1.031 86 V CA -0.317 62.059 62.300 0.128 0.000 0.871 86 V CB 1.857 33.824 31.823 0.240 0.000 0.988 86 V HN 0.908 nan 8.190 nan 0.000 0.432 87 S N 2.682 118.407 115.700 0.042 0.000 2.521 87 S HA -0.158 -0.474 4.470 -7.977 0.000 0.246 87 S C 0.564 175.176 174.600 0.021 0.000 1.059 87 S CA 2.022 60.237 58.200 0.025 0.000 1.302 87 S CB -0.124 63.091 63.200 0.025 0.000 1.216 87 S HN 0.981 nan 8.310 nan 0.000 0.421 94 A N -1.133 121.710 122.820 0.039 0.000 2.513 94 A HA 1.079 0.613 4.320 -7.977 0.000 0.296 94 A C -0.177 177.429 177.584 0.036 0.000 1.052 94 A CA 0.321 52.381 52.037 0.038 0.000 0.714 94 A CB 1.536 20.554 19.000 0.031 0.000 1.279 94 A HN 2.660 nan 8.150 nan 0.000 0.397 95 G N 0.543 109.369 108.800 0.043 0.000 2.226 95 G HA2 0.577 -0.249 3.960 -7.977 0.000 0.257 95 G HA3 0.577 -0.249 3.960 -7.977 0.000 0.257 95 G C -0.808 174.125 174.900 0.056 0.000 1.732 95 G CA 0.229 45.355 45.100 0.043 0.000 0.914 95 G HN 1.235 nan 8.290 nan 0.000 0.742 96 I N -0.117 120.489 120.570 0.059 0.000 3.913 96 I HA 0.353 -0.263 4.170 -7.977 0.000 0.272 96 I C 0.325 176.470 176.117 0.048 0.000 1.075 96 I CA 0.185 61.528 61.300 0.071 0.000 1.359 96 I CB 0.794 38.871 38.000 0.127 0.000 1.939 96 I HN 0.495 nan 8.210 nan 0.000 0.391 97 D N 0.693 121.121 120.400 0.046 0.000 3.279 97 D HA 0.273 0.127 4.640 -7.977 0.000 0.336 97 D C 0.893 177.206 176.300 0.022 0.000 1.512 97 D CA 0.805 54.818 54.000 0.021 0.000 0.754 97 D CB 0.419 41.219 40.800 0.001 0.000 1.278 97 D HN 0.478 nan 8.370 nan 0.000 0.553 98 G N 1.844 110.659 108.800 0.026 0.000 2.153 98 G HA2 -0.302 -1.129 3.960 -7.977 0.000 0.252 98 G HA3 -0.302 -1.129 3.960 -7.977 0.000 0.252 98 G C 0.377 175.290 174.900 0.023 0.000 0.994 98 G CA 0.925 46.036 45.100 0.019 0.000 0.698 98 G HN 0.430 nan 8.290 nan 0.000 0.521 99 K N -0.639 119.787 120.400 0.044 0.000 2.400 99 K HA 0.893 0.427 4.320 -7.977 0.000 0.249 99 K C -0.082 176.544 176.600 0.044 0.000 1.069 99 K CA -0.327 55.992 56.287 0.053 0.000 0.965 99 K CB 1.598 34.169 32.500 0.118 0.000 1.365 99 K HN 0.746 nan 8.250 nan 0.000 0.539 100 A N 0.978 123.817 122.820 0.032 0.000 2.422 100 A HA 0.591 0.125 4.320 -7.977 0.000 0.302 100 A C -1.128 176.454 177.584 -0.003 0.000 1.041 100 A CA -0.728 51.313 52.037 0.007 0.000 0.708 100 A CB 0.974 19.945 19.000 -0.047 0.000 1.257 100 A HN 0.585 nan 8.150 nan 0.000 0.414 101 M N 2.830 122.428 119.600 -0.004 0.000 2.047 101 M HA 0.303 -0.003 4.480 -7.977 0.000 0.342 101 M C -1.017 175.261 176.300 -0.037 0.000 1.058 101 M CA -0.455 54.793 55.300 -0.088 0.000 0.991 101 M CB 1.542 34.096 32.600 -0.077 0.000 1.474 101 M HN 0.358 nan 8.290 nan 0.000 0.419 102 V N 3.632 123.537 119.914 -0.014 0.000 2.270 102 V HA 0.230 -0.436 4.120 -7.977 0.000 0.263 102 V C 0.267 176.405 176.094 0.074 0.000 1.066 102 V CA -0.264 62.102 62.300 0.110 0.000 0.857 102 V CB 0.574 32.519 31.823 0.203 0.000 1.099 102 V HN 0.776 nan 8.190 nan 0.000 0.476 103 T N 3.995 118.533 114.554 -0.026 0.000 2.922 103 T HA 0.643 0.207 4.350 -7.977 0.000 0.285 103 T C -0.238 174.376 174.700 -0.142 0.000 1.005 103 T CA -0.343 61.653 62.100 -0.172 0.000 1.061 103 T CB 1.907 70.612 68.868 -0.271 0.000 1.007 103 T HN 0.306 nan 8.240 nan 0.000 0.502 104 V N 2.987 122.738 119.914 -0.271 0.000 2.612 104 V HA 0.425 -0.241 4.120 -7.977 0.000 0.301 104 V C -1.189 174.758 176.094 -0.245 0.000 1.059 104 V CA -0.944 61.265 62.300 -0.151 0.000 0.886 104 V CB 1.243 33.022 31.823 -0.073 0.000 1.007 104 V HN 0.780 nan 8.190 nan 0.000 0.426 105 F N 2.322 122.242 119.950 -0.051 0.000 2.408 105 F HA 0.467 0.222 4.527 -7.954 0.000 0.344 105 F C 0.502 176.176 175.800 -0.209 0.000 1.112 105 F CA -0.503 57.373 58.000 -0.207 0.000 1.096 105 F CB 1.110 39.823 39.000 -0.479 0.000 1.129 105 F HN 0.437 nan 8.300 nan 0.000 0.486 106 D N 2.511 122.954 120.400 0.071 0.000 2.380 106 D HA 0.086 -0.060 4.640 -7.977 0.000 0.230 106 D C 0.231 176.515 176.300 -0.028 0.000 1.154 106 D CA -0.092 53.972 54.000 0.106 0.000 0.859 106 D CB 0.195 41.098 40.800 0.173 0.000 1.045 106 D HN 0.436 nan 8.370 nan 0.000 0.495 107 H N 3.177 122.293 119.070 0.076 0.000 2.568 107 H HA 0.252 0.023 4.556 -7.974 0.000 0.302 107 H C 1.695 177.005 175.328 -0.030 0.000 1.065 107 H CA 0.377 56.440 56.048 0.025 0.000 1.140 107 H CB 0.422 30.191 29.762 0.013 0.000 1.474 107 H HN 0.730 nan 8.280 nan 0.000 0.545 108 G N 2.060 110.881 108.800 0.035 0.000 4.148 108 G HA2 -0.430 -1.256 3.960 -7.977 0.000 0.221 108 G HA3 -0.430 -1.256 3.960 -7.977 0.000 0.221 108 G C 1.198 176.066 174.900 -0.054 0.000 1.373 108 G CA 0.887 45.985 45.100 -0.003 0.000 0.940 108 G HN 0.544 nan 8.290 nan 0.000 0.610 109 D N 0.792 121.170 120.400 -0.036 0.000 2.417 109 D HA 0.267 0.120 4.640 -7.977 0.000 0.207 109 D C 0.938 177.189 176.300 -0.082 0.000 1.075 109 D CA 0.858 54.823 54.000 -0.058 0.000 0.851 109 D CB 0.275 41.054 40.800 -0.035 0.000 0.976 109 D HN 0.638 nan 8.370 nan 0.000 0.505 110 K N -1.046 119.318 120.400 -0.061 0.000 2.495 110 K HA 0.451 -0.016 4.320 -7.977 0.000 0.268 110 K C -1.481 175.113 176.600 -0.009 0.000 1.008 110 K CA -0.815 55.467 56.287 -0.009 0.000 0.882 110 K CB 1.948 34.495 32.500 0.079 0.000 1.443 110 K HN -0.127 nan 8.250 nan 0.000 0.447 111 Y N 1.275 121.728 120.300 0.255 0.000 2.338 111 Y HA 0.189 -0.045 4.550 -7.973 0.000 0.328 111 Y C -0.322 175.689 175.900 0.186 0.000 0.965 111 Y CA -0.774 57.436 58.100 0.184 0.000 1.208 111 Y CB 2.248 40.801 38.460 0.154 0.000 1.132 111 Y HN 0.440 nan 8.280 nan 0.000 0.469 112 Q N 3.470 123.500 119.800 0.384 0.000 2.274 112 Q HA 0.543 0.097 4.340 -7.977 0.000 0.256 112 Q C -1.634 174.559 176.000 0.322 0.000 0.927 112 Q CA -0.587 55.421 55.803 0.342 0.000 0.939 112 Q CB 1.213 30.206 28.738 0.424 0.000 1.201 112 Q HN 0.525 nan 8.270 nan 0.000 0.426 113 V N 4.776 124.801 119.914 0.185 0.000 2.435 113 V HA 0.416 -0.251 4.120 -7.977 0.000 0.290 113 V C -0.577 175.627 176.094 0.182 0.000 1.030 113 V CA -0.672 61.730 62.300 0.170 0.000 0.881 113 V CB 1.801 33.720 31.823 0.160 0.000 0.983 113 V HN 0.639 nan 8.190 nan 0.000 0.445 114 V N 6.317 126.340 119.914 0.182 0.000 2.409 114 V HA 0.467 -0.199 4.120 -7.977 0.000 0.290 114 V C -0.193 175.981 176.094 0.132 0.000 1.017 114 V CA -0.399 62.002 62.300 0.169 0.000 0.841 114 V CB 1.621 33.571 31.823 0.213 0.000 1.003 114 V HN 0.683 nan 8.190 nan 0.000 0.426 115 I N 5.357 126.011 120.570 0.141 0.000 2.291 115 I HA 0.332 -0.284 4.170 -7.977 0.000 0.292 115 I C 0.835 177.013 176.117 0.101 0.000 1.064 115 I CA 0.330 61.713 61.300 0.139 0.000 1.269 115 I CB 0.169 38.278 38.000 0.182 0.000 1.418 115 I HN 0.855 nan 8.210 nan 0.000 0.485 116 N N 4.310 123.055 118.700 0.075 0.000 1.854 116 N HA -0.294 -0.340 4.740 -7.977 0.000 0.172 116 N C 0.629 176.183 175.510 0.072 0.000 0.700 116 N CA 1.928 55.017 53.050 0.065 0.000 1.268 116 N CB -0.450 38.075 38.487 0.064 0.000 1.408 116 N HN 0.689 nan 8.380 nan 0.000 0.428 117 E N 0.538 120.781 120.200 0.072 0.000 2.489 117 E HA 0.121 -0.315 4.350 -7.977 0.000 0.204 117 E C -0.281 176.366 176.600 0.078 0.000 1.006 117 E CA -0.002 56.443 56.400 0.074 0.000 0.936 117 E CB 0.500 30.236 29.700 0.060 0.000 1.002 117 E HN 0.203 nan 8.360 nan 0.000 0.488 118 K N 1.786 122.234 120.400 0.079 0.000 2.234 118 K HA 0.171 -0.296 4.320 -7.977 0.000 0.277 118 K C -0.742 175.913 176.600 0.091 0.000 1.038 118 K CA -0.141 56.191 56.287 0.075 0.000 0.888 118 K CB 1.120 33.660 32.500 0.068 0.000 1.091 118 K HN -0.219 nan 8.250 nan 0.000 0.467 119 T N 3.399 118.004 114.554 0.085 0.000 2.769 119 T HA -0.022 -0.458 4.350 -7.977 0.000 0.293 119 T C 0.976 175.717 174.700 0.069 0.000 0.931 119 T CA -0.195 61.961 62.100 0.094 0.000 1.139 119 T CB 1.128 70.041 68.868 0.074 0.000 0.881 119 T HN 0.517 nan 8.240 nan 0.000 0.532 120 V N 5.110 125.070 119.914 0.077 0.000 2.825 120 V HA 0.490 -0.177 4.120 -7.977 0.000 0.246 120 V C 0.486 176.563 176.094 -0.028 0.000 1.068 120 V CA 0.815 63.153 62.300 0.063 0.000 1.088 120 V CB -0.065 31.844 31.823 0.144 0.000 0.733 120 V HN 0.806 nan 8.190 nan 0.000 0.468 121 I N -0.206 120.293 120.570 -0.119 0.000 2.775 121 I HA 0.385 -0.231 4.170 -7.977 0.000 0.295 121 I C -1.217 174.826 176.117 -0.124 0.000 1.287 121 I CA -0.732 60.419 61.300 -0.249 0.000 1.029 121 I CB 2.217 39.744 38.000 -0.788 0.000 1.282 121 I HN 0.010 nan 8.210 nan 0.000 0.426 122 Q N 5.267 125.030 119.800 -0.063 0.000 2.923 122 Q HA 0.215 -0.231 4.340 -7.977 0.000 0.363 122 Q C -1.391 174.636 176.000 0.046 0.000 1.159 122 Q CA -0.456 55.358 55.803 0.019 0.000 1.073 122 Q CB -0.184 28.552 28.738 -0.004 0.000 1.364 122 Q HN 0.511 nan 8.270 nan 0.000 0.466 123 Y N 0.903 121.156 120.300 -0.078 0.000 2.770 123 Y HA 0.003 -0.230 4.550 -7.973 0.000 0.342 123 Y C -0.052 175.872 175.900 0.039 0.000 1.221 123 Y CA 0.748 58.830 58.100 -0.029 0.000 1.560 123 Y CB 0.410 38.866 38.460 -0.006 0.000 1.213 123 Y HN 0.177 nan 8.280 nan 0.000 0.525 124 T N 8.113 122.468 114.554 -0.331 0.000 2.779 124 T HA 0.113 -0.323 4.350 -7.977 0.000 0.296 124 T C -0.063 174.411 174.700 -0.376 0.000 0.938 124 T CA -0.606 61.340 62.100 -0.256 0.000 1.119 124 T CB 0.065 68.804 68.868 -0.216 0.000 0.891 124 T HN 0.509 nan 8.240 nan 0.000 0.526 125 K N 3.325 123.662 120.400 -0.105 0.000 2.489 125 K HA -0.004 -0.470 4.320 -7.977 0.000 0.278 125 K C 1.135 177.739 176.600 0.007 0.000 1.000 125 K CA 0.346 56.654 56.287 0.034 0.000 1.012 125 K CB 0.479 32.958 32.500 -0.036 0.000 0.903 125 K HN 0.667 nan 8.250 nan 0.000 0.485 126 Q N 1.565 121.446 119.800 0.134 0.000 2.246 126 Q HA 0.230 -0.216 4.340 -7.977 0.000 0.222 126 Q C -0.241 175.827 176.000 0.114 0.000 0.851 126 Q CA 0.298 56.160 55.803 0.098 0.000 0.945 126 Q CB 0.609 29.438 28.738 0.150 0.000 1.122 126 Q HN 0.499 nan 8.270 nan 0.000 0.508 127 I N 0.246 120.906 120.570 0.151 0.000 2.651 127 I HA 0.196 -0.420 4.170 -7.977 0.000 0.287 127 I C -0.689 175.499 176.117 0.118 0.000 1.244 127 I CA -0.464 60.910 61.300 0.123 0.000 1.061 127 I CB 2.228 40.312 38.000 0.140 0.000 1.286 127 I HN -0.148 nan 8.210 nan 0.000 0.434 128 S N 2.969 118.712 115.700 0.071 0.000 2.645 128 S HA 0.913 0.596 4.470 -7.977 0.000 0.266 128 S C 0.266 174.911 174.600 0.074 0.000 1.258 128 S CA 0.070 58.303 58.200 0.054 0.000 0.990 128 S CB 1.706 64.921 63.200 0.025 0.000 0.967 128 S HN 1.049 nan 8.310 nan 0.000 0.556 129 G N 0.091 108.934 108.800 0.072 0.000 2.326 129 G HA2 0.184 -0.643 3.960 -7.977 0.000 0.413 129 G HA3 0.184 -0.643 3.960 -7.977 0.000 0.413 129 G C -1.508 173.450 174.900 0.097 0.000 1.444 129 G CA -0.913 44.234 45.100 0.079 0.000 1.002 129 G HN 0.883 nan 8.290 nan 0.000 0.649 130 L N -0.859 120.415 121.223 0.085 0.000 2.289 130 L HA 0.801 0.354 4.340 -7.977 0.000 0.285 130 L C 0.290 177.218 176.870 0.096 0.000 1.049 130 L CA -0.825 54.069 54.840 0.091 0.000 0.804 130 L CB 1.354 43.453 42.059 0.068 0.000 1.195 130 L HN 0.458 nan 8.230 nan 0.000 0.428 131 T N 2.023 116.642 114.554 0.109 0.000 2.784 131 T HA 0.087 -0.349 4.350 -7.977 0.000 0.291 131 T C 1.186 175.918 174.700 0.053 0.000 0.942 131 T CA 0.464 62.617 62.100 0.089 0.000 1.161 131 T CB 0.585 69.499 68.868 0.078 0.000 0.885 131 T HN 0.906 nan 8.240 nan 0.000 0.534 132 S N 1.797 117.528 115.700 0.051 0.000 2.603 132 S HA 0.408 0.092 4.470 -7.977 0.000 0.232 132 S C 0.501 175.099 174.600 -0.003 0.000 1.016 132 S CA -0.516 57.696 58.200 0.020 0.000 0.976 132 S CB 0.527 63.740 63.200 0.022 0.000 0.921 132 S HN 0.388 nan 8.310 nan 0.000 0.516 133 S N 0.245 115.964 115.700 0.032 0.000 2.550 133 S HA 0.743 0.427 4.470 -7.977 0.000 0.270 133 S C -1.602 173.067 174.600 0.116 0.000 1.145 133 S CA -0.775 57.445 58.200 0.033 0.000 0.852 133 S CB 1.411 64.624 63.200 0.021 0.000 1.119 133 S HN 0.426 nan 8.310 nan 0.000 0.465 134 L N 2.278 123.553 121.223 0.086 0.000 2.409 134 L HA 0.830 0.384 4.340 -7.977 0.000 0.262 134 L C -0.555 176.447 176.870 0.221 0.000 0.992 134 L CA -0.726 54.223 54.840 0.181 0.000 0.817 134 L CB 2.324 44.461 42.059 0.130 0.000 1.350 134 L HN 0.752 nan 8.230 nan 0.000 0.411 135 S N 0.667 116.531 115.700 0.274 0.000 2.579 135 S HA 0.725 0.408 4.470 -7.977 0.000 0.272 135 S C -1.620 173.101 174.600 0.202 0.000 1.141 135 S CA -0.748 57.598 58.200 0.243 0.000 0.843 135 S CB 2.276 65.660 63.200 0.308 0.000 1.122 135 S HN 0.583 nan 8.310 nan 0.000 0.468 136 Y N 1.498 121.817 120.300 0.032 0.000 2.421 136 Y HA 0.680 0.463 4.550 -7.945 0.000 0.339 136 Y C -1.207 174.691 175.900 -0.003 0.000 0.996 136 Y CA -0.647 57.425 58.100 -0.047 0.000 1.046 136 Y CB 1.517 39.941 38.460 -0.061 0.000 1.226 136 Y HN 1.015 nan 8.280 nan 0.000 0.445 137 N N 3.830 122.218 118.700 -0.520 0.000 2.265 137 N HA 0.851 0.805 4.740 -7.977 0.000 0.300 137 N C -1.896 173.274 175.510 -0.567 0.000 1.148 137 N CA -0.242 52.503 53.050 -0.509 0.000 0.772 137 N CB 1.876 40.271 38.487 -0.153 0.000 1.434 137 N HN 1.128 nan 8.380 nan 0.000 0.481 138 A N 0.807 123.375 122.820 -0.420 0.000 2.593 138 A HA 0.323 -0.143 4.320 -7.977 0.000 0.445 138 A C -1.259 176.204 177.584 -0.200 0.000 0.678 138 A CA -0.782 51.102 52.037 -0.256 0.000 0.490 138 A CB -0.428 18.438 19.000 -0.223 0.000 2.267 138 A HN 0.587 nan 8.150 nan 0.000 0.428 148 V N 2.014 121.991 119.914 0.105 0.000 2.668 148 V HA 0.763 0.097 4.120 -7.977 0.000 0.304 148 V C -1.021 174.992 176.094 -0.134 0.000 1.071 148 V CA -0.849 61.467 62.300 0.026 0.000 0.894 148 V CB 2.146 33.993 31.823 0.040 0.000 1.008 148 V HN 0.191 nan 8.190 nan 0.000 0.425 149 V N 4.578 124.313 119.914 -0.297 0.000 2.513 149 V HA 0.711 0.045 4.120 -7.977 0.000 0.299 149 V C -0.215 175.873 176.094 -0.010 0.000 1.035 149 V CA -0.205 61.926 62.300 -0.281 0.000 0.889 149 V CB 2.098 33.520 31.823 -0.669 0.000 0.988 149 V HN 0.989 nan 8.190 nan 0.000 0.440 150 E N 4.020 124.295 120.200 0.125 0.000 2.283 150 E HA 0.803 0.367 4.350 -7.977 0.000 0.267 150 E C -0.419 176.372 176.600 0.318 0.000 1.045 150 E CA -0.042 56.485 56.400 0.212 0.000 0.884 150 E CB 1.714 31.521 29.700 0.179 0.000 1.106 150 E HN 1.049 nan 8.360 nan 0.000 0.408 151 A N 1.228 124.206 122.820 0.263 0.000 2.408 151 A HA 0.595 0.129 4.320 -7.977 0.000 0.295 151 A C -1.365 176.330 177.584 0.184 0.000 1.040 151 A CA -0.666 51.447 52.037 0.126 0.000 0.707 151 A CB 1.165 20.165 19.000 -0.001 0.000 1.235 151 A HN 0.328 nan 8.150 nan 0.000 0.418 152 V N 2.459 122.427 119.914 0.091 0.000 2.448 152 V HA 0.671 0.005 4.120 -7.977 0.000 0.295 152 V C 0.184 176.190 176.094 -0.148 0.000 1.025 152 V CA -0.181 62.107 62.300 -0.020 0.000 0.859 152 V CB 1.934 33.781 31.823 0.041 0.000 0.988 152 V HN 1.065 nan 8.190 nan 0.000 0.431 153 T N 1.656 116.117 114.554 -0.156 0.000 2.779 153 T HA 0.667 0.231 4.350 -7.977 0.000 0.280 153 T C -1.007 173.543 174.700 -0.250 0.000 0.987 153 T CA -0.525 61.508 62.100 -0.112 0.000 0.966 153 T CB 0.821 69.723 68.868 0.057 0.000 0.933 153 T HN 0.343 nan 8.240 nan 0.000 0.442 154 Y N 2.599 122.893 120.300 -0.010 0.000 2.434 154 Y HA 0.500 0.251 4.550 -7.998 0.000 0.341 154 Y C 1.272 177.183 175.900 0.017 0.000 0.965 154 Y CA -0.660 57.443 58.100 0.006 0.000 1.205 154 Y CB 1.046 39.508 38.460 0.003 0.000 1.121 154 Y HN 0.967 nan 8.280 nan 0.000 0.507 155 T N -1.689 112.934 114.554 0.116 0.000 2.926 155 T HA 0.648 0.211 4.350 -7.977 0.000 0.289 155 T C 0.864 175.614 174.700 0.084 0.000 1.054 155 T CA -0.518 61.637 62.100 0.092 0.000 1.015 155 T CB 1.699 70.605 68.868 0.064 0.000 1.167 155 T HN 0.984 nan 8.240 nan 0.000 0.526 156 G N 0.241 109.085 108.800 0.073 0.000 2.148 156 G HA2 -0.220 -1.046 3.960 -7.977 0.000 0.254 156 G HA3 -0.220 -1.046 3.960 -7.977 0.000 0.254 156 G C 0.668 175.608 174.900 0.067 0.000 0.981 156 G CA 0.303 45.440 45.100 0.062 0.000 0.670 156 G HN 0.897 nan 8.290 nan 0.000 0.528 157 L N 0.151 121.423 121.223 0.082 0.000 2.633 157 L HA 0.333 -0.113 4.340 -7.977 0.000 0.235 157 L C 2.192 179.103 176.870 0.068 0.000 1.163 157 L CA 0.281 55.170 54.840 0.082 0.000 0.859 157 L CB -1.222 40.898 42.059 0.101 0.000 0.973 157 L HN 0.848 nan 8.230 nan 0.000 0.451 158 A N 0.000 122.856 122.820 0.061 0.000 2.254 158 A HA 0.000 -0.466 4.320 -7.977 0.000 0.244 158 A CA 0.000 52.068 52.037 0.051 0.000 0.836 158 A CB 0.000 19.025 19.000 0.042 0.000 0.831 158 A HN 0.000 nan 8.150 nan 0.000 0.486