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 2qoy_1_I DATA FIRST_RESID 3 DATA SEQUENCE NQYYGTGRRK SSAARVFIKP GNGKIVINQR SLEQYFGRET ARMVVRQPLE DATA SEQUENCE LVDMVEKLDL YITVKGGGIS GQAGAIRHGI TRALMEYDES LRSELRKAGF DATA SEQUENCE VTRDARQVER KKVGLRKARR RPQFSKR 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 3 N HA 0.000 nan 4.740 nan 0.000 0.220 3 N C 0.000 175.267 175.510 -0.404 0.000 1.280 3 N CA 0.000 52.879 53.050 -0.285 0.000 0.885 3 N CB 0.000 38.373 38.487 -0.190 0.000 1.341 4 Q N 0.313 119.688 119.800 -0.709 0.000 2.331 4 Q HA 0.312 4.652 4.340 -0.000 0.000 0.249 4 Q C -1.927 173.757 176.000 -0.527 0.000 0.913 4 Q CA -0.181 55.353 55.803 -0.449 0.000 0.874 4 Q CB 1.879 30.495 28.738 -0.203 0.000 1.384 4 Q HN 0.409 nan 8.270 nan 0.000 0.427 5 Y N 1.842 122.284 120.300 0.236 0.000 2.332 5 Y HA 0.352 4.902 4.550 -0.000 0.000 0.325 5 Y C -0.806 175.253 175.900 0.264 0.000 1.054 5 Y CA -1.029 57.197 58.100 0.210 0.000 1.119 5 Y CB 1.826 40.350 38.460 0.108 0.000 1.168 5 Y HN 0.561 nan 8.280 nan 0.000 0.439 6 Y N 2.295 122.700 120.300 0.175 0.000 2.361 6 Y HA 0.804 5.354 4.550 -0.000 0.000 0.332 6 Y C -0.103 175.705 175.900 -0.154 0.000 1.101 6 Y CA -0.766 57.190 58.100 -0.240 0.000 1.137 6 Y CB 1.644 39.870 38.460 -0.391 0.000 1.207 6 Y HN 0.693 nan 8.280 nan 0.000 0.463 7 G N 3.580 111.709 108.800 -1.120 0.000 2.609 7 G HA2 0.396 4.356 3.960 -0.000 0.000 0.308 7 G HA3 0.396 4.356 3.960 -0.000 0.000 0.308 7 G C 0.037 174.309 174.900 -1.047 0.000 1.369 7 G CA -0.185 44.402 45.100 -0.854 0.000 0.958 7 G HN 0.818 nan 8.290 nan 0.000 0.499 8 T N 0.857 114.987 114.554 -0.707 0.000 2.849 8 T HA 0.471 4.821 4.350 -0.000 0.000 0.230 8 T C 1.459 176.095 174.700 -0.106 0.000 1.071 8 T CA 0.775 62.687 62.100 -0.314 0.000 1.559 8 T CB -0.867 67.964 68.868 -0.062 0.000 1.141 8 T HN 2.239 nan 8.240 nan 0.000 0.417 9 G N 2.069 110.900 108.800 0.051 0.000 2.854 9 G HA2 0.086 4.046 3.960 -0.000 0.000 0.686 9 G HA3 0.086 4.046 3.960 -0.000 0.000 0.686 9 G C -0.473 174.480 174.900 0.087 0.000 1.202 9 G CA -0.373 44.846 45.100 0.197 0.000 0.878 9 G HN 1.177 nan 8.290 nan 0.000 0.583 10 R N 0.388 120.903 120.500 0.025 0.000 3.070 10 R HA 0.666 5.006 4.340 -0.000 0.000 0.249 10 R C -0.564 175.696 176.300 -0.067 0.000 1.124 10 R CA -0.940 55.156 56.100 -0.007 0.000 1.111 10 R CB 0.958 31.266 30.300 0.013 0.000 1.268 10 R HN 1.364 nan 8.270 nan 0.000 0.466 11 R N 1.299 121.775 120.500 -0.040 0.000 2.673 11 R HA 0.498 4.838 4.340 -0.000 0.000 0.281 11 R C -0.995 175.292 176.300 -0.021 0.000 0.991 11 R CA -1.129 54.939 56.100 -0.054 0.000 0.896 11 R CB 1.669 31.933 30.300 -0.061 0.000 1.201 11 R HN 0.709 nan 8.270 nan 0.000 0.457 12 K N 2.278 122.665 120.400 -0.023 0.000 3.278 12 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 12 K C -0.779 175.823 176.600 0.003 0.000 0.955 12 K CA 1.156 57.438 56.287 -0.009 0.000 0.723 12 K CB -1.824 30.673 32.500 -0.005 0.000 1.382 12 K HN 1.189 nan 8.250 nan 0.000 0.461 13 S N -2.001 113.701 115.700 0.003 0.000 3.488 13 S HA -0.164 4.306 4.470 -0.000 0.000 0.492 13 S C -0.364 174.252 174.600 0.026 0.000 0.779 13 S CA 0.487 58.695 58.200 0.014 0.000 1.378 13 S CB -1.090 62.119 63.200 0.015 0.000 0.924 13 S HN 0.581 nan 8.310 nan 0.000 0.719 14 S N 1.521 117.238 115.700 0.030 0.000 2.387 14 S HA 0.633 5.103 4.470 -0.000 0.000 0.211 14 S C 0.044 174.675 174.600 0.051 0.000 1.055 14 S CA -0.279 57.950 58.200 0.048 0.000 1.133 14 S CB 1.124 64.357 63.200 0.056 0.000 1.235 14 S HN 1.725 nan 8.310 nan 0.000 0.425 15 A N 2.338 125.192 122.820 0.056 0.000 2.454 15 A HA 0.730 5.050 4.320 -0.000 0.000 0.260 15 A C 0.421 178.047 177.584 0.069 0.000 1.106 15 A CA -0.188 51.887 52.037 0.063 0.000 0.780 15 A CB 0.109 19.148 19.000 0.066 0.000 1.044 15 A HN 1.044 nan 8.150 nan 0.000 0.498 16 A N 3.992 126.849 122.820 0.062 0.000 2.318 16 A HA 0.667 4.987 4.320 -0.000 0.000 0.317 16 A C 0.093 177.699 177.584 0.037 0.000 1.159 16 A CA -0.811 51.254 52.037 0.047 0.000 0.799 16 A CB 0.750 19.769 19.000 0.032 0.000 1.194 16 A HN 0.717 nan 8.150 nan 0.000 0.479 17 R N 3.020 123.570 120.500 0.083 0.000 3.256 17 R HA 0.276 4.616 4.340 -0.000 0.000 0.263 17 R C -0.625 175.700 176.300 0.042 0.000 1.388 17 R CA -0.220 56.005 56.100 0.209 0.000 1.580 17 R CB 0.121 30.576 30.300 0.258 0.000 1.255 17 R HN 0.477 nan 8.270 nan 0.000 0.640 18 V N 2.311 122.104 119.914 -0.202 0.000 2.811 18 V HA 0.215 4.335 4.120 -0.000 0.000 0.302 18 V C -0.010 175.964 176.094 -0.201 0.000 1.063 18 V CA 0.268 62.478 62.300 -0.149 0.000 1.088 18 V CB 0.379 32.092 31.823 -0.184 0.000 0.982 18 V HN 0.311 nan 8.190 nan 0.000 0.485 19 F N 3.926 123.979 119.950 0.172 0.000 2.828 19 F HA 0.529 5.056 4.527 -0.000 0.000 0.355 19 F C -0.274 175.605 175.800 0.132 0.000 1.200 19 F CA -0.854 57.265 58.000 0.199 0.000 1.062 19 F CB 1.235 40.387 39.000 0.254 0.000 1.351 19 F HN 0.205 nan 8.300 nan 0.000 0.504 20 I N 3.858 124.625 120.570 0.330 0.000 2.581 20 I HA 0.389 4.559 4.170 -0.000 0.000 0.288 20 I C -0.221 175.993 176.117 0.162 0.000 1.047 20 I CA -0.207 61.226 61.300 0.222 0.000 1.374 20 I CB 0.893 39.037 38.000 0.241 0.000 1.423 20 I HN 0.438 nan 8.210 nan 0.000 0.549 21 K N 5.383 125.819 120.400 0.060 0.000 2.598 21 K HA 0.292 4.612 4.320 -0.000 0.000 0.271 21 K C -2.715 173.854 176.600 -0.050 0.000 0.947 21 K CA -1.352 54.921 56.287 -0.024 0.000 0.854 21 K CB 2.537 35.016 32.500 -0.036 0.000 1.401 21 K HN 0.216 nan 8.250 nan 0.000 0.415 22 P HA 0.083 nan 4.420 nan 0.000 0.266 22 P C -0.512 176.767 177.300 -0.036 0.000 1.419 22 P CA 0.104 63.166 63.100 -0.064 0.000 1.112 22 P CB 0.039 31.710 31.700 -0.049 0.000 1.438 23 G N 4.708 113.492 108.800 -0.026 0.000 3.594 23 G HA2 0.151 4.111 3.960 -0.000 0.000 0.295 23 G HA3 0.151 4.111 3.960 -0.000 0.000 0.295 23 G C 0.634 175.533 174.900 -0.003 0.000 1.576 23 G CA -0.320 44.773 45.100 -0.012 0.000 0.661 23 G HN 0.469 nan 8.290 nan 0.000 0.452 24 N N 0.621 119.319 118.700 -0.003 0.000 1.742 24 N HA -0.346 4.394 4.740 -0.000 0.000 0.145 24 N C 1.363 176.875 175.510 0.004 0.000 0.356 24 N CA 2.791 55.843 53.050 0.002 0.000 1.291 24 N CB -1.096 37.395 38.487 0.006 0.000 1.350 24 N HN 1.469 nan 8.380 nan 0.000 0.415 25 G N -0.536 108.270 108.800 0.011 0.000 3.941 25 G HA2 0.135 4.095 3.960 -0.000 0.000 0.222 25 G HA3 0.135 4.095 3.960 -0.000 0.000 0.222 25 G C -0.192 174.723 174.900 0.024 0.000 1.118 25 G CA -0.241 44.868 45.100 0.015 0.000 0.880 25 G HN 0.420 nan 8.290 nan 0.000 0.546 26 K N 1.215 121.631 120.400 0.026 0.000 2.448 26 K HA 0.379 4.699 4.320 -0.000 0.000 0.278 26 K C -0.195 176.434 176.600 0.047 0.000 1.009 26 K CA 0.433 56.740 56.287 0.034 0.000 0.995 26 K CB 0.733 33.252 32.500 0.032 0.000 0.917 26 K HN 0.280 nan 8.250 nan 0.000 0.481 27 I N 1.466 122.064 120.570 0.047 0.000 2.865 27 I HA 0.388 4.558 4.170 -0.000 0.000 0.302 27 I C -0.721 175.412 176.117 0.027 0.000 1.140 27 I CA -1.212 60.119 61.300 0.053 0.000 1.021 27 I CB 2.375 40.406 38.000 0.051 0.000 1.233 27 I HN 0.056 nan 8.210 nan 0.000 0.427 28 V N 5.138 125.047 119.914 -0.008 0.000 2.851 28 V HA 0.528 4.648 4.120 -0.000 0.000 0.307 28 V C -0.795 175.146 176.094 -0.255 0.000 1.129 28 V CA -0.374 61.864 62.300 -0.104 0.000 0.932 28 V CB 2.634 34.417 31.823 -0.067 0.000 1.024 28 V HN 0.462 nan 8.190 nan 0.000 0.426 29 I N 3.632 124.033 120.570 -0.281 0.000 2.545 29 I HA 0.489 4.659 4.170 -0.000 0.000 0.292 29 I C 0.437 176.286 176.117 -0.447 0.000 1.040 29 I CA -0.665 60.420 61.300 -0.360 0.000 1.068 29 I CB 1.993 39.804 38.000 -0.314 0.000 1.251 29 I HN 0.690 nan 8.210 nan 0.000 0.424 30 N N 5.276 123.741 118.700 -0.393 0.000 2.727 30 N HA -0.261 4.479 4.740 -0.000 0.000 0.249 30 N C 0.873 176.236 175.510 -0.245 0.000 1.048 30 N CA 1.438 54.301 53.050 -0.311 0.000 0.714 30 N CB -0.512 37.734 38.487 -0.403 0.000 0.959 30 N HN 0.890 nan 8.380 nan 0.000 0.544 31 Q N -2.425 117.233 119.800 -0.236 0.000 2.177 31 Q HA -0.336 4.004 4.340 -0.000 0.000 0.174 31 Q C 0.003 175.936 176.000 -0.112 0.000 0.609 31 Q CA 1.948 57.682 55.803 -0.115 0.000 1.453 31 Q CB -0.282 28.433 28.738 -0.038 0.000 1.591 31 Q HN 0.623 nan 8.270 nan 0.000 0.818 32 R N -0.061 120.330 120.500 -0.182 0.000 2.697 32 R HA 0.295 4.635 4.340 -0.000 0.000 0.262 32 R C 1.144 177.376 176.300 -0.113 0.000 1.255 32 R CA 0.239 56.252 56.100 -0.144 0.000 1.136 32 R CB -0.009 30.165 30.300 -0.210 0.000 1.169 32 R HN 0.148 nan 8.270 nan 0.000 0.594 33 S N -0.923 114.736 115.700 -0.068 0.000 2.363 33 S HA -0.041 4.429 4.470 -0.000 0.000 0.184 33 S C 1.052 175.628 174.600 -0.040 0.000 1.256 33 S CA 1.623 59.803 58.200 -0.033 0.000 1.818 33 S CB -0.019 63.180 63.200 -0.002 0.000 0.781 33 S HN 0.498 nan 8.310 nan 0.000 0.371 34 L N -0.937 120.283 121.223 -0.006 0.000 1.243 34 L HA 0.309 4.649 4.340 -0.000 0.000 0.062 34 L C -0.146 176.770 176.870 0.077 0.000 1.505 34 L CA 0.600 55.454 54.840 0.023 0.000 1.129 34 L CB -0.944 41.133 42.059 0.030 0.000 2.290 34 L HN 0.304 nan 8.230 nan 0.000 0.443 35 E N 1.030 121.271 120.200 0.069 0.000 2.335 35 E HA 0.115 4.465 4.350 -0.000 0.000 0.191 35 E C 0.768 177.414 176.600 0.075 0.000 1.150 35 E CA 0.468 56.918 56.400 0.082 0.000 1.001 35 E CB 0.016 29.752 29.700 0.060 0.000 1.127 35 E HN 0.586 nan 8.360 nan 0.000 0.462 36 Q N -1.866 117.980 119.800 0.076 0.000 2.459 36 Q HA 0.175 4.515 4.340 -0.000 0.000 0.260 36 Q C 0.859 176.884 176.000 0.042 0.000 0.828 36 Q CA 0.154 55.992 55.803 0.058 0.000 0.987 36 Q CB -0.256 28.514 28.738 0.053 0.000 1.216 36 Q HN 0.281 nan 8.270 nan 0.000 0.558 37 Y N -0.835 119.363 120.300 -0.170 0.000 2.421 37 Y HA 0.018 4.568 4.550 -0.000 0.000 0.292 37 Y C 0.578 176.120 175.900 -0.597 0.000 1.136 37 Y CA 1.119 58.971 58.100 -0.413 0.000 1.255 37 Y CB 0.368 38.507 38.460 -0.535 0.000 0.991 37 Y HN 0.091 nan 8.280 nan 0.000 0.552 38 F N -2.296 117.719 119.950 0.109 0.000 3.031 38 F HA 0.287 4.814 4.527 -0.000 0.000 0.365 38 F C 1.324 177.146 175.800 0.037 0.000 1.128 38 F CA -0.412 57.619 58.000 0.051 0.000 1.068 38 F CB -0.008 39.034 39.000 0.071 0.000 1.280 38 F HN -0.207 nan 8.300 nan 0.000 0.529 39 G N 0.781 109.691 108.800 0.184 0.000 2.380 39 G HA2 0.218 4.178 3.960 -0.000 0.000 0.242 39 G HA3 0.218 4.178 3.960 -0.000 0.000 0.242 39 G C 0.756 175.710 174.900 0.089 0.000 1.298 39 G CA 0.094 45.266 45.100 0.119 0.000 0.878 39 G HN 0.471 nan 8.290 nan 0.000 0.542 40 R N 0.354 120.897 120.500 0.072 0.000 3.875 40 R HA -0.166 4.173 4.340 -0.000 0.000 0.321 40 R C -0.187 176.145 176.300 0.054 0.000 1.196 40 R CA 1.640 57.770 56.100 0.051 0.000 0.868 40 R CB -1.357 28.966 30.300 0.039 0.000 1.333 40 R HN 0.791 nan 8.270 nan 0.000 0.522 41 E N -1.215 119.031 120.200 0.076 0.000 2.299 41 E HA 0.119 4.469 4.350 -0.000 0.000 0.265 41 E C 0.044 176.672 176.600 0.048 0.000 0.911 41 E CA -0.366 56.079 56.400 0.075 0.000 0.789 41 E CB 1.670 31.451 29.700 0.134 0.000 1.246 41 E HN 0.066 nan 8.360 nan 0.000 0.427 42 T N 0.398 114.966 114.554 0.024 0.000 3.745 42 T HA 0.135 4.485 4.350 -0.000 0.000 0.253 42 T C 0.428 175.099 174.700 -0.047 0.000 1.088 42 T CA 0.957 63.054 62.100 -0.006 0.000 0.969 42 T CB -0.598 68.266 68.868 -0.007 0.000 1.075 42 T HN 0.503 nan 8.240 nan 0.000 0.608 43 A N 1.286 124.064 122.820 -0.069 0.000 2.027 43 A HA 0.237 4.557 4.320 -0.000 0.000 0.196 43 A C 1.991 179.438 177.584 -0.228 0.000 1.573 43 A CA 0.164 52.054 52.037 -0.245 0.000 1.097 43 A CB -0.008 18.691 19.000 -0.501 0.000 1.196 43 A HN 0.604 nan 8.150 nan 0.000 0.462 44 R N 0.850 121.329 120.500 -0.036 0.000 2.261 44 R HA -0.152 4.188 4.340 -0.000 0.000 0.236 44 R C 1.699 178.004 176.300 0.009 0.000 1.141 44 R CA 1.865 57.994 56.100 0.049 0.000 1.001 44 R CB -0.651 29.716 30.300 0.112 0.000 0.866 44 R HN 0.551 nan 8.270 nan 0.000 0.468 45 M N 0.748 120.337 119.600 -0.017 0.000 2.534 45 M HA 0.075 4.555 4.480 -0.000 0.000 0.263 45 M C 2.036 178.330 176.300 -0.010 0.000 1.152 45 M CA 1.059 56.357 55.300 -0.003 0.000 1.145 45 M CB -0.749 31.854 32.600 0.004 0.000 1.333 45 M HN 0.088 nan 8.290 nan 0.000 0.477 46 V N 0.883 120.766 119.914 -0.053 0.000 2.970 46 V HA -0.043 4.077 4.120 -0.000 0.000 0.260 46 V C 2.167 178.245 176.094 -0.027 0.000 1.100 46 V CA 1.347 63.622 62.300 -0.043 0.000 1.122 46 V CB -1.360 30.400 31.823 -0.105 0.000 0.721 46 V HN 0.399 nan 8.190 nan 0.000 0.483 47 V N -1.599 118.284 119.914 -0.052 0.000 3.354 47 V HA 0.257 4.377 4.120 -0.000 0.000 0.258 47 V C 2.306 178.401 176.094 0.002 0.000 1.159 47 V CA 1.106 63.393 62.300 -0.021 0.000 1.125 47 V CB -0.743 31.077 31.823 -0.004 0.000 0.774 47 V HN 0.480 nan 8.190 nan 0.000 0.464 48 R N -0.328 120.176 120.500 0.006 0.000 2.362 48 R HA 0.252 4.592 4.340 -0.000 0.000 0.227 48 R C 2.089 178.388 176.300 -0.002 0.000 0.905 48 R CA 0.223 56.323 56.100 -0.000 0.000 1.067 48 R CB 0.006 30.312 30.300 0.011 0.000 1.078 48 R HN 0.590 nan 8.270 nan 0.000 0.516 49 Q N 1.381 121.210 119.800 0.049 0.000 2.014 49 Q HA -0.160 4.180 4.340 -0.000 0.000 0.207 49 Q C -0.785 175.184 176.000 -0.053 0.000 0.993 49 Q CA 1.851 57.741 55.803 0.144 0.000 0.850 49 Q CB -0.834 28.121 28.738 0.362 0.000 0.916 49 Q HN 0.265 nan 8.270 nan 0.000 0.417 50 P HA -0.147 nan 4.420 nan 0.000 0.221 50 P C 1.150 178.183 177.300 -0.445 0.000 1.150 50 P CA 1.234 63.732 63.100 -1.002 0.000 0.800 50 P CB 0.072 31.221 31.700 -0.918 0.000 0.787 51 L N -0.097 120.989 121.223 -0.228 0.000 2.049 51 L HA -0.016 4.324 4.340 -0.000 0.000 0.203 51 L C 2.665 179.485 176.870 -0.082 0.000 1.074 51 L CA 1.174 55.938 54.840 -0.126 0.000 0.749 51 L CB -0.891 41.124 42.059 -0.072 0.000 0.907 51 L HN -0.136 nan 8.230 nan 0.000 0.439 52 E N 0.229 120.397 120.200 -0.053 0.000 2.396 52 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 52 E C 1.941 178.532 176.600 -0.015 0.000 1.023 52 E CA 0.742 57.132 56.400 -0.017 0.000 0.857 52 E CB 0.027 29.732 29.700 0.008 0.000 0.775 52 E HN 0.342 nan 8.360 nan 0.000 0.525 53 L N 0.574 121.768 121.223 -0.049 0.000 2.446 53 L HA 0.001 4.341 4.340 -0.000 0.000 0.219 53 L C 1.032 177.879 176.870 -0.038 0.000 1.116 53 L CA 0.922 55.744 54.840 -0.030 0.000 0.844 53 L CB 0.375 42.404 42.059 -0.050 0.000 0.970 53 L HN -0.084 nan 8.230 nan 0.000 0.457 54 V N -2.485 117.397 119.914 -0.053 0.000 2.886 54 V HA 0.444 4.564 4.120 -0.000 0.000 0.368 54 V C -1.218 174.871 176.094 -0.008 0.000 1.313 54 V CA -1.189 61.094 62.300 -0.028 0.000 1.491 54 V CB 0.115 31.914 31.823 -0.040 0.000 1.345 54 V HN 0.246 nan 8.190 nan 0.000 0.646 55 D N 1.678 122.075 120.400 -0.005 0.000 10.532 55 D HA -0.105 4.535 4.640 -0.000 0.000 0.323 55 D C -0.425 175.873 176.300 -0.004 0.000 3.008 55 D CA 1.681 55.684 54.000 0.004 0.000 2.668 55 D CB -0.361 40.451 40.800 0.021 0.000 1.147 55 D HN 1.034 nan 8.370 nan 0.000 0.894 56 M N -2.533 117.065 119.600 -0.003 0.000 3.782 56 M HA 0.560 5.040 4.480 -0.000 0.000 0.341 56 M C 0.523 176.824 176.300 0.002 0.000 1.544 56 M CA -0.840 54.457 55.300 -0.006 0.000 0.892 56 M CB 1.203 33.794 32.600 -0.015 0.000 2.101 56 M HN 0.304 nan 8.290 nan 0.000 0.498 57 V N -0.776 119.141 119.914 0.005 0.000 1.453 57 V HA -0.332 3.788 4.120 -0.000 0.000 0.040 57 V C 0.961 177.062 176.094 0.011 0.000 1.460 57 V CA 2.510 64.817 62.300 0.011 0.000 2.285 57 V CB -2.208 29.622 31.823 0.013 0.000 1.629 57 V HN 1.082 nan 8.190 nan 0.000 0.876 58 E N -1.887 118.318 120.200 0.008 0.000 2.642 58 E HA 0.128 4.478 4.350 -0.000 0.000 0.206 58 E C 1.376 177.979 176.600 0.006 0.000 0.939 58 E CA 0.353 56.758 56.400 0.008 0.000 1.372 58 E CB 0.349 30.055 29.700 0.010 0.000 1.334 58 E HN 0.538 nan 8.360 nan 0.000 0.709 59 K N 1.396 121.798 120.400 0.003 0.000 1.992 59 K HA 0.072 4.392 4.320 -0.000 0.000 0.210 59 K C 0.884 177.473 176.600 -0.018 0.000 1.036 59 K CA 1.234 57.521 56.287 -0.000 0.000 0.946 59 K CB 0.175 32.675 32.500 0.001 0.000 0.742 59 K HN 0.119 nan 8.250 nan 0.000 0.442 60 L N -0.995 120.210 121.223 -0.030 0.000 2.322 60 L HA 0.499 4.839 4.340 -0.000 0.000 0.252 60 L C -1.126 175.738 176.870 -0.011 0.000 1.055 60 L CA -1.154 53.662 54.840 -0.041 0.000 0.849 60 L CB 1.354 43.356 42.059 -0.095 0.000 1.446 60 L HN 0.188 nan 8.230 nan 0.000 0.416 61 D N 0.162 120.563 120.400 0.002 0.000 2.384 61 D HA 0.591 5.231 4.640 -0.000 0.000 0.250 61 D C -0.941 175.400 176.300 0.067 0.000 1.029 61 D CA -0.365 53.654 54.000 0.033 0.000 0.990 61 D CB 2.050 42.871 40.800 0.034 0.000 1.175 61 D HN 0.361 nan 8.370 nan 0.000 0.532 62 L N -1.118 120.167 121.223 0.103 0.000 2.301 62 L HA 0.557 4.897 4.340 -0.000 0.000 0.249 62 L C -1.154 175.870 176.870 0.257 0.000 1.069 62 L CA -0.955 53.983 54.840 0.163 0.000 0.865 62 L CB 0.888 43.013 42.059 0.111 0.000 1.467 62 L HN 0.709 nan 8.230 nan 0.000 0.419 63 Y N 0.775 121.172 120.300 0.163 0.000 2.299 63 Y HA 0.628 5.178 4.550 -0.000 0.000 0.318 63 Y C -1.502 174.538 175.900 0.233 0.000 1.205 63 Y CA -0.602 57.604 58.100 0.177 0.000 1.106 63 Y CB 1.089 39.657 38.460 0.180 0.000 1.246 63 Y HN 0.440 nan 8.280 nan 0.000 0.415 64 I N 2.798 123.230 120.570 -0.229 0.000 3.264 64 I HA 0.681 4.851 4.170 -0.000 0.000 0.315 64 I C -0.251 175.710 176.117 -0.259 0.000 1.154 64 I CA -0.830 60.406 61.300 -0.107 0.000 0.962 64 I CB 2.660 40.643 38.000 -0.028 0.000 1.265 64 I HN 0.552 nan 8.210 nan 0.000 0.463 65 T N -0.899 113.596 114.554 -0.098 0.000 4.152 65 T HA 0.284 4.634 4.350 -0.000 0.000 0.237 65 T C -0.258 174.424 174.700 -0.030 0.000 0.971 65 T CA -0.387 61.651 62.100 -0.104 0.000 1.328 65 T CB -0.364 68.480 68.868 -0.039 0.000 0.912 65 T HN 0.479 nan 8.240 nan 0.000 0.587 66 V N 2.181 122.085 119.914 -0.016 0.000 3.083 66 V HA 0.412 4.532 4.120 -0.000 0.000 0.303 66 V C -0.054 176.073 176.094 0.055 0.000 1.151 66 V CA 0.928 63.258 62.300 0.049 0.000 1.275 66 V CB 0.407 32.295 31.823 0.109 0.000 0.950 66 V HN 1.138 nan 8.190 nan 0.000 0.506 67 K N 3.653 124.097 120.400 0.074 0.000 2.587 67 K HA 0.723 5.043 4.320 -0.000 0.000 0.276 67 K C -0.624 176.017 176.600 0.068 0.000 0.956 67 K CA 0.084 56.413 56.287 0.069 0.000 0.857 67 K CB 1.190 33.721 32.500 0.051 0.000 1.431 67 K HN 2.182 nan 8.250 nan 0.000 0.420 68 G N 0.164 109.001 108.800 0.062 0.000 2.999 68 G HA2 0.412 4.372 3.960 -0.000 0.000 0.686 68 G HA3 0.412 4.372 3.960 -0.000 0.000 0.686 68 G C 0.423 175.357 174.900 0.057 0.000 1.057 68 G CA 0.037 45.168 45.100 0.051 0.000 0.784 68 G HN 2.378 nan 8.290 nan 0.000 0.575 69 G N 0.100 108.928 108.800 0.047 0.000 2.712 69 G HA2 0.555 4.515 3.960 -0.000 0.000 0.683 69 G HA3 0.555 4.515 3.960 -0.000 0.000 0.683 69 G C 0.947 175.881 174.900 0.056 0.000 1.320 69 G CA 0.630 45.759 45.100 0.047 0.000 0.847 69 G HN 2.521 nan 8.290 nan 0.000 0.553 70 G N -1.285 107.546 108.800 0.053 0.000 2.583 70 G HA2 0.644 4.604 3.960 -0.000 0.000 0.280 70 G HA3 0.644 4.604 3.960 -0.000 0.000 0.280 70 G C 1.403 176.362 174.900 0.098 0.000 1.376 70 G CA 0.093 45.225 45.100 0.053 0.000 1.043 70 G HN 0.966 nan 8.290 nan 0.000 0.538 71 I N 0.090 120.718 120.570 0.097 0.000 2.091 71 I HA -0.211 3.959 4.170 -0.000 0.000 0.239 71 I C 3.042 179.296 176.117 0.229 0.000 1.061 71 I CA 2.204 63.636 61.300 0.220 0.000 1.317 71 I CB -0.595 37.503 38.000 0.163 0.000 1.031 71 I HN 0.437 nan 8.210 nan 0.000 0.401 72 S N 0.410 116.162 115.700 0.087 0.000 2.353 72 S HA -0.156 4.314 4.470 -0.000 0.000 0.222 72 S C 2.295 176.902 174.600 0.012 0.000 1.035 72 S CA 1.674 59.879 58.200 0.008 0.000 1.025 72 S CB -1.066 62.133 63.200 -0.002 0.000 0.902 72 S HN 0.550 nan 8.310 nan 0.000 0.440 73 G N 0.349 109.175 108.800 0.044 0.000 2.440 73 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.218 73 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.218 73 G C 1.442 176.392 174.900 0.084 0.000 1.154 73 G CA 1.162 46.289 45.100 0.045 0.000 0.767 73 G HN 0.525 nan 8.290 nan 0.000 0.552 74 Q N 0.533 120.433 119.800 0.168 0.000 1.985 74 Q HA -0.028 4.312 4.340 -0.000 0.000 0.207 74 Q C 2.922 179.078 176.000 0.260 0.000 0.996 74 Q CA 2.285 58.260 55.803 0.287 0.000 0.851 74 Q CB -0.714 28.324 28.738 0.501 0.000 0.921 74 Q HN 0.416 nan 8.270 nan 0.000 0.418 75 A N -0.449 122.435 122.820 0.107 0.000 1.877 75 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 75 A C 2.299 179.815 177.584 -0.113 0.000 1.186 75 A CA 1.719 53.581 52.037 -0.291 0.000 0.620 75 A CB -1.411 16.977 19.000 -1.020 0.000 0.822 75 A HN 0.526 nan 8.150 nan 0.000 0.443 76 G N -0.557 108.195 108.800 -0.081 0.000 2.450 76 G HA2 -0.033 3.927 3.960 -0.000 0.000 0.220 76 G HA3 -0.033 3.927 3.960 -0.000 0.000 0.220 76 G C 1.675 176.584 174.900 0.015 0.000 1.130 76 G CA 1.604 46.685 45.100 -0.032 0.000 0.760 76 G HN 0.803 nan 8.290 nan 0.000 0.557 77 A N 0.825 123.664 122.820 0.032 0.000 1.854 77 A HA 0.116 4.436 4.320 -0.000 0.000 0.214 77 A C 2.387 180.017 177.584 0.077 0.000 1.192 77 A CA 1.143 53.210 52.037 0.050 0.000 0.611 77 A CB -0.359 18.674 19.000 0.056 0.000 0.832 77 A HN 0.336 nan 8.150 nan 0.000 0.442 78 I N -0.493 120.121 120.570 0.073 0.000 2.194 78 I HA -0.343 3.827 4.170 -0.000 0.000 0.246 78 I C 2.672 178.819 176.117 0.050 0.000 1.093 78 I CA 1.978 63.314 61.300 0.060 0.000 1.355 78 I CB -0.387 37.664 38.000 0.086 0.000 1.046 78 I HN 0.453 nan 8.210 nan 0.000 0.413 79 R N 0.604 121.140 120.500 0.061 0.000 2.134 79 R HA -0.316 4.024 4.340 -0.000 0.000 0.248 79 R C 2.345 178.714 176.300 0.116 0.000 1.143 79 R CA 2.324 58.476 56.100 0.087 0.000 0.957 79 R CB -0.721 29.650 30.300 0.120 0.000 0.867 79 R HN 0.396 nan 8.270 nan 0.000 0.441 80 H N -0.910 118.175 119.070 0.025 0.000 2.293 80 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 80 H C 1.859 177.163 175.328 -0.040 0.000 1.082 80 H CA 2.273 58.328 56.048 0.013 0.000 1.308 80 H CB -0.772 28.991 29.762 0.002 0.000 1.375 80 H HN 0.407 nan 8.280 nan 0.000 0.495 81 G N 0.703 109.504 108.800 0.001 0.000 2.514 81 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.217 81 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.217 81 G C 1.842 176.638 174.900 -0.173 0.000 1.198 81 G CA 1.281 46.295 45.100 -0.144 0.000 0.780 81 G HN 0.439 nan 8.290 nan 0.000 0.565 82 I N 0.229 120.734 120.570 -0.107 0.000 2.068 82 I HA -0.265 3.905 4.170 -0.000 0.000 0.238 82 I C 2.971 179.007 176.117 -0.133 0.000 1.046 82 I CA 1.985 63.227 61.300 -0.098 0.000 1.306 82 I CB -0.699 37.263 38.000 -0.064 0.000 1.023 82 I HN 0.255 nan 8.210 nan 0.000 0.399 83 T N 0.304 114.765 114.554 -0.155 0.000 2.849 83 T HA -0.182 4.168 4.350 -0.000 0.000 0.270 83 T C 1.976 176.561 174.700 -0.191 0.000 1.066 83 T CA 1.383 63.365 62.100 -0.197 0.000 1.130 83 T CB -0.210 68.535 68.868 -0.206 0.000 0.864 83 T HN 0.232 nan 8.240 nan 0.000 0.481 84 R N -0.075 120.287 120.500 -0.229 0.000 2.115 84 R HA 0.083 4.423 4.340 -0.000 0.000 0.230 84 R C 2.558 178.752 176.300 -0.176 0.000 1.111 84 R CA 1.180 57.132 56.100 -0.246 0.000 0.976 84 R CB -0.260 29.860 30.300 -0.300 0.000 0.870 84 R HN 0.416 nan 8.270 nan 0.000 0.445 85 A N 0.310 123.034 122.820 -0.160 0.000 2.072 85 A HA -0.030 4.290 4.320 -0.000 0.000 0.216 85 A C 1.814 179.318 177.584 -0.134 0.000 1.156 85 A CA 0.460 52.436 52.037 -0.103 0.000 0.701 85 A CB -0.032 18.943 19.000 -0.042 0.000 0.816 85 A HN 0.079 nan 8.150 nan 0.000 0.458 86 L N 0.261 121.405 121.223 -0.131 0.000 2.127 86 L HA -0.238 4.102 4.340 -0.000 0.000 0.211 86 L C 2.789 179.583 176.870 -0.128 0.000 1.089 86 L CA 2.366 57.136 54.840 -0.116 0.000 0.757 86 L CB -0.881 41.110 42.059 -0.113 0.000 0.899 86 L HN 0.707 nan 8.230 nan 0.000 0.434 87 M N -2.189 117.333 119.600 -0.129 0.000 2.213 87 M HA -0.192 4.288 4.480 -0.000 0.000 0.263 87 M C 1.770 177.984 176.300 -0.143 0.000 1.062 87 M CA 1.737 56.968 55.300 -0.114 0.000 1.105 87 M CB -0.796 31.751 32.600 -0.088 0.000 1.385 87 M HN 0.206 nan 8.290 nan 0.000 0.417 88 E N 0.071 120.151 120.200 -0.199 0.000 2.110 88 E HA -0.194 4.156 4.350 -0.000 0.000 0.193 88 E C 1.800 178.120 176.600 -0.468 0.000 0.988 88 E CA 1.427 57.666 56.400 -0.267 0.000 0.804 88 E CB -0.354 29.201 29.700 -0.242 0.000 0.745 88 E HN 0.632 nan 8.360 nan 0.000 0.458 89 Y N 0.812 120.650 120.300 -0.769 0.000 2.475 89 Y HA 0.007 4.557 4.550 -0.000 0.000 0.289 89 Y C -0.098 175.653 175.900 -0.248 0.000 1.121 89 Y CA 0.836 58.581 58.100 -0.592 0.000 1.257 89 Y CB 0.727 38.897 38.460 -0.482 0.000 1.026 89 Y HN -0.183 nan 8.280 nan 0.000 0.555 90 D N -0.094 120.170 120.400 -0.227 0.000 2.491 90 D HA 0.052 4.692 4.640 -0.000 0.000 0.232 90 D C -0.814 175.408 176.300 -0.130 0.000 1.334 90 D CA -0.067 53.805 54.000 -0.213 0.000 0.909 90 D CB 0.085 40.748 40.800 -0.229 0.000 1.513 90 D HN -0.025 nan 8.370 nan 0.000 0.514 91 E N 0.955 121.092 120.200 -0.106 0.000 2.379 91 E HA 0.121 4.471 4.350 -0.000 0.000 0.209 91 E C 0.110 176.674 176.600 -0.059 0.000 1.284 91 E CA 0.218 56.575 56.400 -0.072 0.000 1.333 91 E CB 0.197 29.865 29.700 -0.054 0.000 1.307 91 E HN 0.337 nan 8.360 nan 0.000 0.441 92 S N -0.845 114.815 115.700 -0.067 0.000 2.663 92 S HA -0.012 4.458 4.470 -0.000 0.000 0.247 92 S C 1.301 175.875 174.600 -0.044 0.000 1.074 92 S CA -0.273 57.895 58.200 -0.052 0.000 0.955 92 S CB 0.182 63.345 63.200 -0.060 0.000 0.901 92 S HN 0.224 nan 8.310 nan 0.000 0.505 93 L N 0.058 121.250 121.223 -0.051 0.000 2.628 93 L HA 0.505 4.845 4.340 -0.000 0.000 0.229 93 L C 1.548 178.404 176.870 -0.023 0.000 1.137 93 L CA 0.464 55.282 54.840 -0.037 0.000 0.909 93 L CB -0.654 41.378 42.059 -0.045 0.000 1.137 93 L HN -0.054 nan 8.230 nan 0.000 0.470 94 R N 0.194 120.679 120.500 -0.025 0.000 2.152 94 R HA -0.135 4.205 4.340 -0.000 0.000 0.232 94 R C 2.404 178.715 176.300 0.018 0.000 1.117 94 R CA 1.218 57.312 56.100 -0.009 0.000 0.981 94 R CB -0.253 30.037 30.300 -0.018 0.000 0.870 94 R HN 0.655 nan 8.270 nan 0.000 0.451 95 S N 1.128 116.835 115.700 0.011 0.000 2.359 95 S HA -0.227 4.243 4.470 -0.000 0.000 0.223 95 S C 1.604 176.226 174.600 0.037 0.000 1.039 95 S CA 1.738 59.949 58.200 0.019 0.000 1.042 95 S CB -0.044 63.161 63.200 0.008 0.000 0.915 95 S HN 0.394 nan 8.310 nan 0.000 0.439 96 E N 0.975 121.198 120.200 0.039 0.000 2.058 96 E HA -0.133 4.217 4.350 -0.000 0.000 0.194 96 E C 2.267 178.945 176.600 0.129 0.000 0.997 96 E CA 1.603 58.040 56.400 0.063 0.000 0.801 96 E CB -0.420 29.309 29.700 0.048 0.000 0.746 96 E HN 0.537 nan 8.360 nan 0.000 0.450 97 L N 0.635 121.949 121.223 0.153 0.000 2.017 97 L HA -0.191 4.149 4.340 -0.000 0.000 0.208 97 L C 2.817 179.872 176.870 0.309 0.000 1.073 97 L CA 1.475 56.524 54.840 0.349 0.000 0.745 97 L CB -0.715 41.440 42.059 0.159 0.000 0.894 97 L HN 0.111 nan 8.230 nan 0.000 0.432 98 R N 1.982 122.568 120.500 0.143 0.000 2.103 98 R HA -0.227 4.113 4.340 -0.000 0.000 0.234 98 R C 2.340 178.658 176.300 0.030 0.000 1.132 98 R CA 2.385 58.532 56.100 0.078 0.000 0.925 98 R CB -0.298 30.029 30.300 0.046 0.000 0.842 98 R HN 0.438 nan 8.270 nan 0.000 0.430 99 K N -0.545 119.871 120.400 0.026 0.000 2.442 99 K HA -0.035 4.285 4.320 -0.000 0.000 0.198 99 K C 1.064 177.641 176.600 -0.040 0.000 1.044 99 K CA 1.380 57.664 56.287 -0.005 0.000 0.948 99 K CB 0.049 32.553 32.500 0.006 0.000 0.762 99 K HN 0.265 nan 8.250 nan 0.000 0.472 100 A N 1.509 124.304 122.820 -0.043 0.000 2.507 100 A HA 0.398 4.718 4.320 -0.000 0.000 0.270 100 A C 0.747 177.970 177.584 -0.602 0.000 1.318 100 A CA -0.016 51.911 52.037 -0.184 0.000 0.924 100 A CB -0.324 18.707 19.000 0.052 0.000 1.061 100 A HN 0.415 nan 8.150 nan 0.000 0.516 101 G N -0.921 107.659 108.800 -0.367 0.000 2.354 101 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.278 101 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.278 101 G C 0.071 174.618 174.900 -0.590 0.000 0.953 101 G CA 0.602 45.469 45.100 -0.388 0.000 1.346 101 G HN 0.588 nan 8.290 nan 0.000 0.467 102 F N -0.797 119.168 119.950 0.025 0.000 2.764 102 F HA 0.088 4.615 4.527 -0.000 0.000 0.342 102 F C 2.192 178.002 175.800 0.017 0.000 0.873 102 F CA 0.384 58.397 58.000 0.021 0.000 1.086 102 F CB 0.169 39.158 39.000 -0.017 0.000 0.937 102 F HN 0.445 nan 8.300 nan 0.000 0.623 103 V N -1.837 118.190 119.914 0.188 0.000 3.406 103 V HA 0.181 4.301 4.120 -0.000 0.000 0.263 103 V C 0.540 176.783 176.094 0.249 0.000 1.172 103 V CA 0.617 62.976 62.300 0.098 0.000 1.140 103 V CB -0.896 30.963 31.823 0.060 0.000 0.784 103 V HN 0.101 nan 8.190 nan 0.000 0.467 104 T N 2.910 117.599 114.554 0.225 0.000 2.889 104 T HA 0.416 4.766 4.350 -0.000 0.000 0.291 104 T C -0.165 174.594 174.700 0.098 0.000 0.995 104 T CA -0.291 61.905 62.100 0.161 0.000 1.092 104 T CB 1.486 70.381 68.868 0.044 0.000 0.954 104 T HN 0.368 nan 8.240 nan 0.000 0.506 105 R N 2.218 122.657 120.500 -0.102 0.000 2.294 105 R HA 0.170 4.510 4.340 -0.000 0.000 0.319 105 R C -0.960 175.231 176.300 -0.182 0.000 0.984 105 R CA -0.648 55.215 56.100 -0.395 0.000 0.861 105 R CB 0.682 30.701 30.300 -0.467 0.000 1.104 105 R HN 0.592 nan 8.270 nan 0.000 0.451 106 D N 3.596 123.901 120.400 -0.159 0.000 2.422 106 D HA -0.003 4.637 4.640 -0.000 0.000 0.283 106 D C 1.114 177.367 176.300 -0.079 0.000 1.428 106 D CA 0.517 54.462 54.000 -0.092 0.000 1.117 106 D CB 0.729 41.483 40.800 -0.075 0.000 1.120 106 D HN 0.585 nan 8.370 nan 0.000 0.543 107 A N 5.243 128.026 122.820 -0.062 0.000 1.865 107 A HA -0.206 4.114 4.320 -0.000 0.000 0.217 107 A C 1.069 178.631 177.584 -0.036 0.000 1.191 107 A CA 0.876 52.886 52.037 -0.046 0.000 0.623 107 A CB -0.395 18.585 19.000 -0.033 0.000 0.826 107 A HN 0.701 nan 8.150 nan 0.000 0.444 108 R N -0.288 120.192 120.500 -0.033 0.000 2.505 108 R HA 0.030 4.370 4.340 -0.000 0.000 0.274 108 R C -0.450 175.836 176.300 -0.024 0.000 0.955 108 R CA 0.686 56.770 56.100 -0.026 0.000 1.109 108 R CB 0.029 30.314 30.300 -0.025 0.000 0.890 108 R HN 0.449 nan 8.270 nan 0.000 0.415 109 Q N 1.740 121.529 119.800 -0.018 0.000 2.462 109 Q HA 0.247 4.587 4.340 -0.000 0.000 0.285 109 Q C -0.788 175.206 176.000 -0.010 0.000 1.035 109 Q CA -1.028 54.766 55.803 -0.015 0.000 0.799 109 Q CB 2.558 31.288 28.738 -0.014 0.000 1.452 109 Q HN 0.505 nan 8.270 nan 0.000 0.404 110 V N 1.916 121.825 119.914 -0.007 0.000 3.098 110 V HA -0.106 4.014 4.120 -0.000 0.000 0.298 110 V C 0.545 176.636 176.094 -0.005 0.000 1.200 110 V CA 0.757 63.054 62.300 -0.005 0.000 1.321 110 V CB 0.089 31.910 31.823 -0.002 0.000 0.947 110 V HN 0.554 nan 8.190 nan 0.000 0.513 111 E N 3.274 123.471 120.200 -0.004 0.000 2.073 111 E HA 0.261 4.611 4.350 -0.000 0.000 0.269 111 E C 0.073 176.672 176.600 -0.003 0.000 0.917 111 E CA -0.664 55.733 56.400 -0.004 0.000 0.757 111 E CB 1.115 30.813 29.700 -0.005 0.000 1.111 111 E HN 0.699 nan 8.360 nan 0.000 0.410 112 R N 1.972 122.470 120.500 -0.002 0.000 2.678 112 R HA 0.026 4.366 4.340 -0.000 0.000 0.264 112 R C 0.466 176.765 176.300 -0.002 0.000 0.995 112 R CA -0.022 56.077 56.100 -0.001 0.000 1.098 112 R CB 0.647 30.946 30.300 -0.001 0.000 0.949 112 R HN 0.006 nan 8.270 nan 0.000 0.422 113 K N 2.575 122.974 120.400 -0.001 0.000 2.339 113 K HA 0.079 4.399 4.320 -0.000 0.000 0.286 113 K C -0.842 175.758 176.600 -0.001 0.000 1.050 113 K CA -0.299 55.987 56.287 -0.001 0.000 0.956 113 K CB 0.787 33.287 32.500 0.000 0.000 0.990 113 K HN 0.462 nan 8.250 nan 0.000 0.475 114 K N 1.599 121.998 120.400 -0.002 0.000 2.118 114 K HA 0.168 4.488 4.320 -0.000 0.000 0.264 114 K C -0.620 175.978 176.600 -0.003 0.000 1.000 114 K CA -0.534 55.751 56.287 -0.003 0.000 0.929 114 K CB 1.434 33.931 32.500 -0.005 0.000 1.021 114 K HN 0.345 nan 8.250 nan 0.000 0.463 115 V N 2.779 122.690 119.914 -0.004 0.000 2.415 115 V HA 0.456 4.576 4.120 -0.000 0.000 0.267 115 V C 0.807 176.898 176.094 -0.005 0.000 1.042 115 V CA 1.630 63.928 62.300 -0.003 0.000 1.000 115 V CB -0.273 31.548 31.823 -0.003 0.000 1.015 115 V HN 0.929 nan 8.190 nan 0.000 0.478 116 G N 4.710 113.507 108.800 -0.004 0.000 2.551 116 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.186 116 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.186 116 G C 0.016 174.913 174.900 -0.004 0.000 1.002 116 G CA 0.070 45.166 45.100 -0.006 0.000 0.723 116 G HN 0.684 nan 8.290 nan 0.000 0.481 117 L N -1.566 119.656 121.223 -0.003 0.000 2.760 117 L HA 0.734 5.074 4.340 -0.000 0.000 0.213 117 L C 1.664 178.537 176.870 0.004 0.000 2.003 117 L CA -0.712 54.128 54.840 0.000 0.000 2.737 117 L CB 0.389 42.447 42.059 -0.001 0.000 2.794 117 L HN 0.019 nan 8.230 nan 0.000 0.633 118 R N -0.541 119.962 120.500 0.005 0.000 2.468 118 R HA 0.177 4.517 4.340 -0.000 0.000 0.352 118 R C -0.036 176.267 176.300 0.004 0.000 0.858 118 R CA 0.237 56.340 56.100 0.006 0.000 1.108 118 R CB 0.948 31.253 30.300 0.009 0.000 1.741 118 R HN 0.556 nan 8.270 nan 0.000 0.504 119 K N -0.726 119.676 120.400 0.003 0.000 3.109 119 K HA 0.074 4.394 4.320 -0.000 0.000 0.115 119 K C -0.220 176.381 176.600 0.001 0.000 0.976 119 K CA 0.774 57.062 56.287 0.002 0.000 1.044 119 K CB 0.281 32.782 32.500 0.003 0.000 0.724 119 K HN 0.110 nan 8.250 nan 0.000 0.350 120 A N 0.301 123.121 122.820 -0.000 0.000 4.152 120 A HA -0.276 4.044 4.320 -0.000 0.000 0.256 120 A C 1.223 178.805 177.584 -0.003 0.000 0.844 120 A CA 1.818 53.854 52.037 -0.002 0.000 1.324 120 A CB -0.838 18.161 19.000 -0.002 0.000 1.032 120 A HN 0.390 nan 8.150 nan 0.000 0.773 121 R N -1.329 119.170 120.500 -0.001 0.000 2.610 121 R HA 0.191 4.531 4.340 -0.000 0.000 0.171 121 R C 1.061 177.362 176.300 0.002 0.000 0.892 121 R CA 0.493 56.592 56.100 -0.001 0.000 1.086 121 R CB -0.403 29.897 30.300 -0.001 0.000 1.320 121 R HN 0.628 nan 8.270 nan 0.000 0.582 122 R N 2.987 123.490 120.500 0.005 0.000 2.404 122 R HA 0.067 4.407 4.340 -0.000 0.000 0.315 122 R C -0.692 175.615 176.300 0.011 0.000 1.032 122 R CA 0.335 56.441 56.100 0.010 0.000 0.992 122 R CB 0.322 30.628 30.300 0.010 0.000 0.959 122 R HN 0.012 nan 8.270 nan 0.000 0.428 123 R N 5.977 126.487 120.500 0.016 0.000 2.387 123 R HA 0.349 4.689 4.340 -0.000 0.000 0.314 123 R C -2.045 174.277 176.300 0.037 0.000 0.958 123 R CA -2.032 54.079 56.100 0.018 0.000 0.846 123 R CB 1.202 31.505 30.300 0.006 0.000 1.147 123 R HN 0.613 nan 8.270 nan 0.000 0.447 124 P HA -0.110 nan 4.420 nan 0.000 0.266 124 P C -0.421 176.939 177.300 0.100 0.000 1.193 124 P CA 0.043 63.176 63.100 0.055 0.000 0.770 124 P CB 0.639 32.365 31.700 0.044 0.000 0.836 125 Q N 1.802 121.666 119.800 0.107 0.000 2.584 125 Q HA 0.107 4.447 4.340 -0.000 0.000 0.235 125 Q C -0.166 175.979 176.000 0.242 0.000 1.079 125 Q CA 0.030 55.934 55.803 0.169 0.000 0.977 125 Q CB -0.097 28.677 28.738 0.060 0.000 1.293 125 Q HN 0.615 nan 8.270 nan 0.000 0.553 126 F N -1.627 118.322 119.950 -0.001 0.000 2.790 126 F HA 0.348 4.875 4.527 -0.000 0.000 0.371 126 F C 0.584 176.383 175.800 -0.001 0.000 1.293 126 F CA -0.177 57.822 58.000 -0.001 0.000 1.205 126 F CB 0.136 39.135 39.000 -0.001 0.000 1.047 126 F HN 0.919 nan 8.300 nan 0.000 0.510 127 S N 0.908 116.435 115.700 -0.287 0.000 4.155 127 S HA -0.375 4.095 4.470 -0.000 0.000 0.539 127 S C 0.113 174.412 174.600 -0.502 0.000 1.841 127 S CA 1.616 59.638 58.200 -0.297 0.000 4.215 127 S CB -1.392 61.724 63.200 -0.140 0.000 0.531 127 S HN 0.584 nan 8.310 nan 0.000 0.461 128 K N 2.608 122.791 120.400 -0.361 0.000 2.211 128 K HA 0.838 5.158 4.320 -0.000 0.000 0.237 128 K C 0.268 176.731 176.600 -0.228 0.000 1.002 128 K CA -0.816 55.289 56.287 -0.303 0.000 0.885 128 K CB 0.671 33.094 32.500 -0.129 0.000 1.136 128 K HN 0.608 nan 8.250 nan 0.000 0.448 129 R N 0.000 120.466 120.500 -0.057 0.000 2.786 129 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 129 R CA 0.000 56.223 56.100 0.205 0.000 0.921 129 R CB 0.000 30.437 30.300 0.228 0.000 0.687 129 R HN 0.000 nan 8.270 nan 0.000 0.535