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 3kix_1_i DATA FIRST_RESID 2 DATA SEQUENCE EQYYGTGRRK EAVARVFLRP GNGKVTVNGQ DFNEYFQGLV RAVAALEPLR DATA SEQUENCE AVDALGHFDA YITVRGGGKS GQIDAIKLGI ARALVQYNPD YRAKLKPLGF DATA SEQUENCE LTRDARVVER KKYGKHKARR APQYSKR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.634 176.600 0.057 0.000 1.382 2 E CA 0.000 56.440 56.400 0.067 0.000 0.976 2 E CB 0.000 29.718 29.700 0.030 0.000 0.812 3 Q N -0.017 119.816 119.800 0.055 0.000 2.379 3 Q HA 0.441 4.781 4.340 -0.000 0.000 0.278 3 Q C -2.001 174.020 176.000 0.035 0.000 1.068 3 Q CA -0.849 54.997 55.803 0.071 0.000 0.816 3 Q CB 2.143 30.878 28.738 -0.005 0.000 1.387 3 Q HN 0.043 nan 8.270 nan 0.000 0.413 4 Y N 1.036 121.231 120.300 -0.175 0.000 2.331 4 Y HA 0.385 4.935 4.550 -0.000 0.000 0.338 4 Y C -1.009 174.983 175.900 0.152 0.000 0.992 4 Y CA -0.828 57.186 58.100 -0.143 0.000 1.121 4 Y CB 0.971 39.300 38.460 -0.219 0.000 1.184 4 Y HN 0.516 nan 8.280 nan 0.000 0.469 5 Y N 1.621 122.062 120.300 0.235 0.000 2.393 5 Y HA 0.775 5.325 4.550 -0.000 0.000 0.341 5 Y C -0.161 175.850 175.900 0.185 0.000 0.988 5 Y CA -0.982 57.279 58.100 0.268 0.000 1.078 5 Y CB 1.824 40.431 38.460 0.246 0.000 1.203 5 Y HN 0.684 nan 8.280 nan 0.000 0.453 6 G N 2.797 111.169 108.800 -0.713 0.000 2.666 6 G HA2 0.385 4.345 3.960 -0.000 0.000 0.303 6 G HA3 0.385 4.345 3.960 -0.000 0.000 0.303 6 G C -1.350 173.187 174.900 -0.605 0.000 1.412 6 G CA -0.802 44.037 45.100 -0.435 0.000 0.979 6 G HN 0.566 nan 8.290 nan 0.000 0.507 7 T N 1.883 116.340 114.554 -0.162 0.000 2.863 7 T HA 0.483 4.833 4.350 -0.000 0.000 0.299 7 T C 0.708 175.396 174.700 -0.020 0.000 0.973 7 T CA -0.031 62.077 62.100 0.014 0.000 0.994 7 T CB 0.813 69.793 68.868 0.187 0.000 0.961 7 T HN 0.667 nan 8.240 nan 0.000 0.552 8 G N 3.565 112.329 108.800 -0.060 0.000 2.347 8 G HA2 0.649 4.608 3.960 -0.000 0.000 0.314 8 G HA3 0.649 4.608 3.960 -0.000 0.000 0.314 8 G C -0.415 174.482 174.900 -0.005 0.000 1.126 8 G CA -0.760 44.321 45.100 -0.032 0.000 0.929 8 G HN 0.561 nan 8.290 nan 0.000 0.441 9 R N 1.453 121.957 120.500 0.008 0.000 2.643 9 R HA 0.727 5.067 4.340 -0.000 0.000 0.269 9 R C -0.909 175.395 176.300 0.007 0.000 1.037 9 R CA -1.018 55.090 56.100 0.012 0.000 0.894 9 R CB 2.865 33.178 30.300 0.021 0.000 1.238 9 R HN 0.538 nan 8.270 nan 0.000 0.459 10 R N 2.125 122.629 120.500 0.005 0.000 4.167 10 R HA 0.036 4.376 4.340 -0.000 0.000 0.253 10 R C -1.888 174.410 176.300 -0.004 0.000 1.057 10 R CA -0.575 55.524 56.100 -0.002 0.000 1.305 10 R CB 1.129 31.423 30.300 -0.011 0.000 1.245 10 R HN 0.761 nan 8.270 nan 0.000 0.550 11 K N 3.779 124.177 120.400 -0.004 0.000 6.098 11 K HA -0.139 4.181 4.320 -0.000 0.000 0.538 11 K C -0.455 176.145 176.600 0.001 0.000 1.338 11 K CA 1.154 57.438 56.287 -0.005 0.000 1.473 11 K CB -0.089 32.404 32.500 -0.012 0.000 1.815 11 K HN 0.730 nan 8.250 nan 0.000 0.359 12 E N -1.061 119.141 120.200 0.004 0.000 1.821 12 E HA -0.248 4.102 4.350 -0.000 0.000 0.172 12 E C -0.491 176.117 176.600 0.014 0.000 1.277 12 E CA 1.690 58.095 56.400 0.009 0.000 0.613 12 E CB -1.051 28.653 29.700 0.007 0.000 1.032 12 E HN 0.598 nan 8.360 nan 0.000 0.289 13 A N -0.182 122.648 122.820 0.016 0.000 2.500 13 A HA 0.525 4.845 4.320 -0.000 0.000 0.291 13 A C -0.630 176.969 177.584 0.025 0.000 1.048 13 A CA -0.618 51.434 52.037 0.025 0.000 0.791 13 A CB 1.561 20.576 19.000 0.026 0.000 1.309 13 A HN 0.016 nan 8.150 nan 0.000 0.397 14 V N 0.825 120.755 119.914 0.027 0.000 2.769 14 V HA 0.934 5.054 4.120 -0.000 0.000 0.312 14 V C 0.279 176.378 176.094 0.009 0.000 1.061 14 V CA -0.085 62.227 62.300 0.020 0.000 0.931 14 V CB 1.861 33.697 31.823 0.023 0.000 1.010 14 V HN 1.728 nan 8.190 nan 0.000 0.433 15 A N 3.985 126.797 122.820 -0.014 0.000 2.427 15 A HA 0.797 5.117 4.320 -0.000 0.000 0.298 15 A C -0.678 176.825 177.584 -0.134 0.000 1.036 15 A CA -0.791 51.210 52.037 -0.060 0.000 0.701 15 A CB 1.466 20.450 19.000 -0.027 0.000 1.250 15 A HN 0.787 nan 8.150 nan 0.000 0.412 16 R N 0.943 121.307 120.500 -0.226 0.000 2.368 16 R HA 0.587 4.927 4.340 -0.000 0.000 0.302 16 R C -1.076 174.871 176.300 -0.588 0.000 1.002 16 R CA -0.518 55.366 56.100 -0.360 0.000 0.929 16 R CB 1.807 31.930 30.300 -0.294 0.000 1.073 16 R HN 0.427 nan 8.270 nan 0.000 0.464 17 V N 4.988 124.519 119.914 -0.639 0.000 2.409 17 V HA 0.450 4.570 4.120 -0.000 0.000 0.291 17 V C -0.501 175.543 176.094 -0.083 0.000 1.020 17 V CA -0.498 61.545 62.300 -0.428 0.000 0.848 17 V CB 1.090 32.741 31.823 -0.287 0.000 0.990 17 V HN 0.620 nan 8.190 nan 0.000 0.430 18 F N 4.925 124.865 119.950 -0.017 0.000 2.532 18 F HA 0.710 5.237 4.527 -0.000 0.000 0.321 18 F C -0.228 175.634 175.800 0.104 0.000 1.089 18 F CA -1.032 57.050 58.000 0.137 0.000 0.926 18 F CB 2.161 41.345 39.000 0.306 0.000 1.168 18 F HN 0.198 nan 8.300 nan 0.000 0.459 19 L N 2.763 124.161 121.223 0.292 0.000 2.388 19 L HA 0.637 4.977 4.340 -0.000 0.000 0.264 19 L C -0.987 175.933 176.870 0.083 0.000 0.998 19 L CA -0.830 54.086 54.840 0.126 0.000 0.817 19 L CB 2.813 44.833 42.059 -0.066 0.000 1.338 19 L HN 0.615 nan 8.230 nan 0.000 0.414 20 R N 2.455 122.981 120.500 0.043 0.000 2.713 20 R HA 0.302 4.642 4.340 -0.000 0.000 0.282 20 R C -2.686 173.539 176.300 -0.126 0.000 1.472 20 R CA -1.780 54.307 56.100 -0.023 0.000 1.060 20 R CB 1.409 31.712 30.300 0.005 0.000 1.237 20 R HN 0.227 nan 8.270 nan 0.000 0.484 21 P HA -0.158 nan 4.420 nan 0.000 0.258 21 P C 0.055 177.175 177.300 -0.300 0.000 1.136 21 P CA 0.947 63.691 63.100 -0.593 0.000 0.761 21 P CB 0.627 31.998 31.700 -0.550 0.000 0.724 22 G N 2.938 111.583 108.800 -0.259 0.000 2.635 22 G HA2 0.124 4.084 3.960 -0.000 0.000 0.194 22 G HA3 0.124 4.084 3.960 -0.000 0.000 0.194 22 G C 0.385 175.230 174.900 -0.092 0.000 1.198 22 G CA -0.223 44.801 45.100 -0.127 0.000 0.972 22 G HN 0.434 nan 8.290 nan 0.000 0.520 23 N N -0.856 117.809 118.700 -0.059 0.000 2.416 23 N HA 0.374 5.114 4.740 -0.000 0.000 0.177 23 N C 1.347 176.829 175.510 -0.046 0.000 1.036 23 N CA 1.506 54.524 53.050 -0.054 0.000 0.901 23 N CB 0.567 39.033 38.487 -0.036 0.000 0.976 23 N HN 1.816 nan 8.380 nan 0.000 0.444 24 G N -0.025 108.762 108.800 -0.022 0.000 2.164 24 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.154 24 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.154 24 G C -0.520 174.379 174.900 -0.001 0.000 1.014 24 G CA -0.170 44.929 45.100 -0.003 0.000 0.683 24 G HN 0.699 nan 8.290 nan 0.000 0.500 25 K N 0.114 120.518 120.400 0.006 0.000 2.350 25 K HA 0.651 4.971 4.320 -0.000 0.000 0.279 25 K C -0.324 176.291 176.600 0.025 0.000 1.027 25 K CA -0.502 55.797 56.287 0.020 0.000 0.969 25 K CB 1.998 34.512 32.500 0.024 0.000 0.954 25 K HN 0.193 nan 8.250 nan 0.000 0.474 26 V N 2.388 122.320 119.914 0.030 0.000 2.760 26 V HA 0.427 4.547 4.120 -0.000 0.000 0.309 26 V C -0.665 175.482 176.094 0.089 0.000 1.077 26 V CA -0.763 61.550 62.300 0.022 0.000 0.910 26 V CB 2.247 33.997 31.823 -0.122 0.000 1.008 26 V HN 1.024 nan 8.190 nan 0.000 0.424 27 T N 2.697 117.314 114.554 0.104 0.000 2.900 27 T HA 0.787 5.137 4.350 -0.000 0.000 0.303 27 T C -1.140 173.592 174.700 0.052 0.000 1.142 27 T CA -0.487 61.682 62.100 0.115 0.000 1.007 27 T CB 2.199 71.152 68.868 0.141 0.000 1.156 27 T HN 0.446 nan 8.240 nan 0.000 0.490 28 V N 2.219 122.120 119.914 -0.023 0.000 3.049 28 V HA 0.444 4.564 4.120 -0.000 0.000 0.309 28 V C -0.236 175.723 176.094 -0.224 0.000 1.148 28 V CA -1.262 60.938 62.300 -0.166 0.000 0.990 28 V CB 2.084 33.821 31.823 -0.144 0.000 1.039 28 V HN 1.011 nan 8.190 nan 0.000 0.430 29 N N 2.554 121.098 118.700 -0.259 0.000 2.702 29 N HA -0.206 4.534 4.740 -0.000 0.000 0.261 29 N C 0.902 176.314 175.510 -0.164 0.000 0.965 29 N CA 1.393 54.306 53.050 -0.228 0.000 0.795 29 N CB -0.621 37.658 38.487 -0.347 0.000 0.909 29 N HN 1.637 nan 8.380 nan 0.000 0.546 30 G N 0.077 108.855 108.800 -0.037 0.000 2.363 30 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.286 30 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.286 30 G C -0.348 174.513 174.900 -0.065 0.000 0.975 30 G CA 0.909 46.005 45.100 -0.007 0.000 1.309 30 G HN 0.766 nan 8.290 nan 0.000 0.491 31 Q N -0.523 119.245 119.800 -0.054 0.000 2.766 31 Q HA 0.171 4.511 4.340 -0.000 0.000 0.240 31 Q C -1.278 174.717 176.000 -0.009 0.000 0.993 31 Q CA -0.920 54.845 55.803 -0.063 0.000 1.006 31 Q CB 1.170 29.803 28.738 -0.174 0.000 1.804 31 Q HN 0.338 nan 8.270 nan 0.000 0.464 32 D N 1.862 122.277 120.400 0.026 0.000 2.443 32 D HA -0.007 4.633 4.640 -0.000 0.000 0.239 32 D C 0.563 176.918 176.300 0.091 0.000 1.136 32 D CA 0.275 54.317 54.000 0.069 0.000 0.879 32 D CB 0.656 41.491 40.800 0.059 0.000 1.195 32 D HN 0.467 nan 8.370 nan 0.000 0.443 33 F N 4.186 124.124 119.950 -0.020 0.000 2.010 33 F HA -0.208 4.319 4.527 -0.000 0.000 0.296 33 F C 1.462 177.264 175.800 0.004 0.000 1.146 33 F CA 1.419 59.393 58.000 -0.044 0.000 1.181 33 F CB -0.507 38.486 39.000 -0.011 0.000 0.965 33 F HN 0.362 nan 8.300 nan 0.000 0.480 34 N N 0.616 119.301 118.700 -0.025 0.000 2.585 34 N HA -0.025 4.715 4.740 -0.000 0.000 0.213 34 N C 0.947 176.416 175.510 -0.068 0.000 1.385 34 N CA 0.675 53.660 53.050 -0.109 0.000 0.871 34 N CB -0.240 38.279 38.487 0.055 0.000 1.154 34 N HN 0.660 nan 8.380 nan 0.000 0.474 35 E N -1.611 118.544 120.200 -0.076 0.000 2.608 35 E HA -0.040 4.310 4.350 -0.000 0.000 0.204 35 E C 0.532 177.146 176.600 0.024 0.000 0.884 35 E CA -0.047 56.346 56.400 -0.012 0.000 1.533 35 E CB -0.075 29.635 29.700 0.018 0.000 1.559 35 E HN 0.319 nan 8.360 nan 0.000 0.864 36 Y N -0.192 119.989 120.300 -0.199 0.000 2.476 36 Y HA 0.306 4.856 4.550 -0.000 0.000 0.283 36 Y C 0.417 176.288 175.900 -0.049 0.000 1.109 36 Y CA 0.474 58.448 58.100 -0.209 0.000 1.246 36 Y CB 0.408 38.627 38.460 -0.402 0.000 1.068 36 Y HN -0.005 nan 8.280 nan 0.000 0.552 37 F N 1.530 121.240 119.950 -0.400 0.000 2.855 37 F HA 0.225 4.752 4.527 -0.000 0.000 0.317 37 F C 0.664 176.254 175.800 -0.349 0.000 1.169 37 F CA -0.636 57.060 58.000 -0.507 0.000 1.299 37 F CB 0.257 38.852 39.000 -0.675 0.000 0.962 37 F HN -0.084 nan 8.300 nan 0.000 0.506 38 Q N 1.068 120.833 119.800 -0.057 0.000 2.279 38 Q HA 0.435 4.775 4.340 -0.000 0.000 0.256 38 Q C 0.701 176.674 176.000 -0.046 0.000 0.937 38 Q CA 1.001 56.771 55.803 -0.055 0.000 0.933 38 Q CB 1.619 30.337 28.738 -0.033 0.000 1.189 38 Q HN 0.626 nan 8.270 nan 0.000 0.417 39 G N 3.943 112.713 108.800 -0.051 0.000 2.604 39 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.205 39 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.205 39 G C -0.028 174.831 174.900 -0.068 0.000 1.186 39 G CA -0.038 45.033 45.100 -0.048 0.000 0.753 39 G HN 0.582 nan 8.290 nan 0.000 0.526 40 L N 3.325 124.487 121.223 -0.101 0.000 2.448 40 L HA 0.447 4.787 4.340 -0.000 0.000 0.278 40 L C 1.233 178.025 176.870 -0.130 0.000 1.201 40 L CA -0.459 54.299 54.840 -0.138 0.000 1.036 40 L CB 0.593 42.517 42.059 -0.225 0.000 1.325 40 L HN 0.167 nan 8.230 nan 0.000 0.441 41 V N 4.732 124.594 119.914 -0.087 0.000 2.942 41 V HA -0.084 4.036 4.120 -0.000 0.000 0.329 41 V C 1.493 177.549 176.094 -0.063 0.000 1.467 41 V CA 0.841 63.104 62.300 -0.062 0.000 1.555 41 V CB -1.346 30.453 31.823 -0.041 0.000 1.204 41 V HN 0.795 nan 8.190 nan 0.000 0.439 42 R N 0.318 120.761 120.500 -0.096 0.000 2.551 42 R HA 0.209 4.549 4.340 -0.000 0.000 0.202 42 R C 2.254 178.514 176.300 -0.067 0.000 0.861 42 R CA 0.881 56.930 56.100 -0.085 0.000 1.018 42 R CB 0.030 30.256 30.300 -0.123 0.000 1.435 42 R HN 0.426 nan 8.270 nan 0.000 0.659 43 A N 1.531 124.269 122.820 -0.136 0.000 1.935 43 A HA -0.270 4.050 4.320 -0.000 0.000 0.224 43 A C 1.848 179.588 177.584 0.260 0.000 1.324 43 A CA 2.531 54.544 52.037 -0.041 0.000 0.686 43 A CB -1.455 17.476 19.000 -0.115 0.000 0.837 43 A HN 0.357 nan 8.150 nan 0.000 0.481 44 V N -2.973 117.073 119.914 0.221 0.000 3.437 44 V HA 0.099 4.219 4.120 -0.000 0.000 0.276 44 V C 1.800 178.005 176.094 0.186 0.000 1.233 44 V CA 1.780 64.238 62.300 0.264 0.000 1.205 44 V CB -1.818 30.104 31.823 0.165 0.000 0.893 44 V HN 0.737 nan 8.190 nan 0.000 0.562 45 A N 0.152 123.068 122.820 0.160 0.000 1.997 45 A HA 0.568 4.888 4.320 -0.000 0.000 0.212 45 A C 2.338 180.023 177.584 0.168 0.000 1.178 45 A CA 0.937 53.054 52.037 0.134 0.000 0.698 45 A CB -0.491 18.547 19.000 0.064 0.000 0.842 45 A HN 0.978 nan 8.150 nan 0.000 0.458 46 A N -0.473 122.448 122.820 0.170 0.000 2.172 46 A HA 0.145 4.465 4.320 -0.000 0.000 0.216 46 A C 1.317 178.951 177.584 0.083 0.000 1.154 46 A CA 1.136 53.259 52.037 0.144 0.000 0.701 46 A CB -0.336 18.768 19.000 0.175 0.000 0.789 46 A HN 0.379 nan 8.150 nan 0.000 0.465 47 L N -1.030 120.229 121.223 0.059 0.000 2.667 47 L HA 0.237 4.577 4.340 -0.000 0.000 0.232 47 L C 1.655 178.534 176.870 0.014 0.000 1.138 47 L CA 0.782 55.609 54.840 -0.022 0.000 0.921 47 L CB -0.525 41.481 42.059 -0.089 0.000 1.180 47 L HN 0.359 nan 8.230 nan 0.000 0.487 48 E N 1.686 121.940 120.200 0.091 0.000 2.072 48 E HA -0.082 4.268 4.350 -0.000 0.000 0.190 48 E C -0.631 175.864 176.600 -0.175 0.000 0.982 48 E CA 1.007 57.441 56.400 0.057 0.000 0.803 48 E CB -0.921 28.943 29.700 0.274 0.000 0.755 48 E HN 0.257 nan 8.360 nan 0.000 0.453 49 P HA -0.180 nan 4.420 nan 0.000 0.221 49 P C 0.818 177.973 177.300 -0.241 0.000 1.141 49 P CA 1.166 64.006 63.100 -0.434 0.000 0.794 49 P CB -0.069 31.579 31.700 -0.088 0.000 0.764 50 L N -1.373 119.766 121.223 -0.139 0.000 2.567 50 L HA 0.144 4.484 4.340 -0.000 0.000 0.225 50 L C 2.506 179.340 176.870 -0.060 0.000 1.119 50 L CA 0.189 54.984 54.840 -0.075 0.000 0.871 50 L CB -0.364 41.665 42.059 -0.051 0.000 1.036 50 L HN -0.122 nan 8.230 nan 0.000 0.459 51 R N 0.101 120.537 120.500 -0.106 0.000 2.297 51 R HA 0.159 4.499 4.340 -0.000 0.000 0.197 51 R C 1.849 178.089 176.300 -0.101 0.000 0.943 51 R CA 0.726 56.779 56.100 -0.079 0.000 1.038 51 R CB 0.219 30.480 30.300 -0.065 0.000 0.957 51 R HN 0.221 nan 8.270 nan 0.000 0.484 52 A N 0.895 123.621 122.820 -0.157 0.000 2.169 52 A HA 0.009 4.329 4.320 -0.000 0.000 0.210 52 A C 1.860 179.364 177.584 -0.134 0.000 1.168 52 A CA 0.327 52.268 52.037 -0.160 0.000 0.813 52 A CB 0.232 19.088 19.000 -0.240 0.000 0.861 52 A HN 0.165 nan 8.150 nan 0.000 0.481 53 V N -3.166 116.698 119.914 -0.084 0.000 3.647 53 V HA 0.194 4.314 4.120 -0.000 0.000 0.279 53 V C 0.001 176.107 176.094 0.020 0.000 1.314 53 V CA 0.900 63.164 62.300 -0.060 0.000 1.125 53 V CB -1.005 30.913 31.823 0.157 0.000 0.907 53 V HN 0.478 nan 8.190 nan 0.000 0.434 54 D N 0.690 121.100 120.400 0.017 0.000 2.837 54 D HA -0.082 4.558 4.640 -0.000 0.000 0.230 54 D C 0.249 176.635 176.300 0.144 0.000 1.152 54 D CA 1.184 55.215 54.000 0.052 0.000 0.736 54 D CB -1.435 39.386 40.800 0.036 0.000 1.084 54 D HN 1.166 nan 8.370 nan 0.000 0.429 55 A N -0.105 122.825 122.820 0.184 0.000 2.667 55 A HA 0.550 4.869 4.320 -0.000 0.000 0.291 55 A C 0.097 177.822 177.584 0.235 0.000 1.123 55 A CA -0.620 51.638 52.037 0.369 0.000 0.832 55 A CB 0.594 20.014 19.000 0.699 0.000 1.396 55 A HN 0.195 nan 8.150 nan 0.000 0.401 56 L N 2.140 123.406 121.223 0.072 0.000 2.467 56 L HA 0.366 4.706 4.340 -0.000 0.000 0.213 56 L C 1.722 178.602 176.870 0.016 0.000 1.053 56 L CA 1.121 55.984 54.840 0.039 0.000 0.847 56 L CB 0.558 42.614 42.059 -0.006 0.000 1.075 56 L HN 0.740 nan 8.230 nan 0.000 0.479 57 G N -1.685 107.046 108.800 -0.116 0.000 3.440 57 G HA2 -0.021 3.939 3.960 -0.000 0.000 0.263 57 G HA3 -0.021 3.939 3.960 -0.000 0.000 0.263 57 G C 0.610 175.385 174.900 -0.208 0.000 1.236 57 G CA -0.193 44.817 45.100 -0.150 0.000 0.927 57 G HN 0.377 nan 8.290 nan 0.000 0.530 58 H N -0.539 118.571 119.070 0.066 0.000 2.622 58 H HA 0.269 4.825 4.556 -0.000 0.000 0.269 58 H C -0.511 174.524 175.328 -0.489 0.000 0.977 58 H CA 0.011 55.977 56.048 -0.137 0.000 1.179 58 H CB 0.679 30.410 29.762 -0.052 0.000 1.458 58 H HN 0.278 nan 8.280 nan 0.000 0.531 59 F N 0.722 120.649 119.950 -0.037 0.000 2.569 59 F HA 0.250 4.777 4.527 -0.000 0.000 0.312 59 F C -0.437 175.305 175.800 -0.097 0.000 1.109 59 F CA -1.327 56.598 58.000 -0.124 0.000 0.919 59 F CB 1.648 40.508 39.000 -0.233 0.000 1.211 59 F HN -0.258 nan 8.300 nan 0.000 0.446 60 D N 2.649 123.081 120.400 0.054 0.000 2.441 60 D HA 0.467 5.107 4.640 -0.000 0.000 0.221 60 D C -0.175 176.172 176.300 0.079 0.000 1.156 60 D CA 0.021 54.047 54.000 0.043 0.000 0.896 60 D CB 1.185 41.994 40.800 0.016 0.000 1.028 60 D HN 0.602 nan 8.370 nan 0.000 0.509 61 A N 2.828 125.686 122.820 0.064 0.000 2.328 61 A HA 0.356 4.676 4.320 -0.000 0.000 0.284 61 A C -0.899 176.765 177.584 0.133 0.000 1.160 61 A CA -0.483 51.597 52.037 0.072 0.000 0.818 61 A CB 0.258 19.245 19.000 -0.023 0.000 1.087 61 A HN 0.504 nan 8.150 nan 0.000 0.504 62 Y N 3.418 123.747 120.300 0.049 0.000 2.328 62 Y HA 0.673 5.223 4.550 -0.000 0.000 0.333 62 Y C -0.831 175.031 175.900 -0.064 0.000 0.958 62 Y CA -1.195 56.931 58.100 0.044 0.000 1.167 62 Y CB 0.682 39.238 38.460 0.160 0.000 1.151 62 Y HN 0.555 nan 8.280 nan 0.000 0.470 63 I N 4.699 124.949 120.570 -0.533 0.000 2.785 63 I HA 0.508 4.678 4.170 -0.000 0.000 0.302 63 I C -0.679 175.040 176.117 -0.664 0.000 1.069 63 I CA -0.907 60.031 61.300 -0.604 0.000 1.045 63 I CB 2.692 40.514 38.000 -0.296 0.000 1.236 63 I HN 0.492 nan 8.210 nan 0.000 0.429 64 T N 3.636 117.849 114.554 -0.568 0.000 3.031 64 T HA 0.347 4.697 4.350 -0.000 0.000 0.305 64 T C -1.247 173.321 174.700 -0.220 0.000 0.985 64 T CA -0.316 61.550 62.100 -0.390 0.000 1.008 64 T CB 1.776 70.403 68.868 -0.403 0.000 1.005 64 T HN 0.315 nan 8.240 nan 0.000 0.444 65 V N 4.700 124.547 119.914 -0.113 0.000 2.513 65 V HA 0.849 4.969 4.120 -0.000 0.000 0.299 65 V C -0.696 175.400 176.094 0.003 0.000 1.035 65 V CA -0.810 61.481 62.300 -0.015 0.000 0.889 65 V CB 1.637 33.520 31.823 0.100 0.000 0.988 65 V HN 0.831 nan 8.190 nan 0.000 0.440 66 R N 4.410 124.918 120.500 0.014 0.000 2.510 66 R HA 0.653 4.993 4.340 -0.000 0.000 0.294 66 R C -0.478 175.842 176.300 0.033 0.000 1.056 66 R CA 0.412 56.524 56.100 0.019 0.000 0.918 66 R CB 1.530 31.829 30.300 -0.001 0.000 1.187 66 R HN 1.633 nan 8.270 nan 0.000 0.437 67 G N 1.619 110.446 108.800 0.045 0.000 2.674 67 G HA2 0.354 4.314 3.960 -0.000 0.000 0.686 67 G HA3 0.354 4.314 3.960 -0.000 0.000 0.686 67 G C 0.108 175.036 174.900 0.046 0.000 1.195 67 G CA -0.417 44.706 45.100 0.040 0.000 0.776 67 G HN 1.402 nan 8.290 nan 0.000 0.654 68 G N -0.309 108.513 108.800 0.036 0.000 2.466 68 G HA2 0.574 4.534 3.960 -0.000 0.000 0.218 68 G HA3 0.574 4.534 3.960 -0.000 0.000 0.218 68 G C 0.807 175.725 174.900 0.031 0.000 1.237 68 G CA 0.898 46.015 45.100 0.028 0.000 0.954 68 G HN 2.787 nan 8.290 nan 0.000 0.580 69 G N -1.174 107.637 108.800 0.018 0.000 2.571 69 G HA2 0.676 4.636 3.960 -0.000 0.000 0.304 69 G HA3 0.676 4.636 3.960 -0.000 0.000 0.304 69 G C 0.424 175.314 174.900 -0.016 0.000 1.314 69 G CA 0.712 45.816 45.100 0.005 0.000 0.975 69 G HN 0.921 nan 8.290 nan 0.000 0.485 70 K N 0.721 121.103 120.400 -0.030 0.000 2.037 70 K HA -0.265 4.055 4.320 -0.000 0.000 0.229 70 K C 2.617 179.055 176.600 -0.270 0.000 1.040 70 K CA 2.705 58.913 56.287 -0.132 0.000 0.981 70 K CB -0.572 31.810 32.500 -0.197 0.000 0.749 70 K HN 0.433 nan 8.250 nan 0.000 0.451 71 S N -1.264 114.285 115.700 -0.252 0.000 2.423 71 S HA -0.041 4.429 4.470 -0.000 0.000 0.231 71 S C 1.838 176.343 174.600 -0.157 0.000 1.014 71 S CA 1.329 59.376 58.200 -0.255 0.000 0.965 71 S CB -0.541 62.543 63.200 -0.192 0.000 0.785 71 S HN 0.573 nan 8.310 nan 0.000 0.495 72 G N 0.360 109.103 108.800 -0.095 0.000 2.403 72 G HA2 -0.142 3.818 3.960 -0.000 0.000 0.216 72 G HA3 -0.142 3.818 3.960 -0.000 0.000 0.216 72 G C 1.402 176.286 174.900 -0.026 0.000 1.154 72 G CA 0.471 45.540 45.100 -0.051 0.000 0.784 72 G HN 0.558 nan 8.290 nan 0.000 0.538 73 Q N -0.079 119.719 119.800 -0.004 0.000 2.050 73 Q HA 0.031 4.371 4.340 -0.000 0.000 0.202 73 Q C 2.509 178.556 176.000 0.079 0.000 0.980 73 Q CA 0.920 56.771 55.803 0.079 0.000 0.840 73 Q CB -0.247 28.609 28.738 0.197 0.000 0.898 73 Q HN 0.495 nan 8.270 nan 0.000 0.424 74 I N 1.175 121.707 120.570 -0.063 0.000 2.761 74 I HA -0.270 3.900 4.170 -0.000 0.000 0.266 74 I C 1.175 177.284 176.117 -0.013 0.000 1.239 74 I CA 0.742 61.978 61.300 -0.106 0.000 1.451 74 I CB -0.243 37.497 38.000 -0.432 0.000 1.096 74 I HN 0.183 nan 8.210 nan 0.000 0.465 75 D N 0.716 121.102 120.400 -0.024 0.000 2.290 75 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 75 D C 2.327 178.631 176.300 0.006 0.000 0.967 75 D CA 1.218 55.205 54.000 -0.021 0.000 0.893 75 D CB -0.119 40.655 40.800 -0.044 0.000 1.037 75 D HN 0.184 nan 8.370 nan 0.000 0.477 76 A N 1.125 123.954 122.820 0.015 0.000 1.927 76 A HA -0.223 4.097 4.320 -0.000 0.000 0.220 76 A C 2.312 179.907 177.584 0.018 0.000 1.185 76 A CA 1.363 53.409 52.037 0.016 0.000 0.639 76 A CB -1.009 18.004 19.000 0.021 0.000 0.820 76 A HN 0.288 nan 8.150 nan 0.000 0.451 77 I N -0.630 119.970 120.570 0.050 0.000 2.361 77 I HA -0.224 3.946 4.170 -0.000 0.000 0.251 77 I C 2.452 178.593 176.117 0.039 0.000 1.133 77 I CA 1.560 62.888 61.300 0.046 0.000 1.413 77 I CB -0.246 37.835 38.000 0.135 0.000 1.073 77 I HN 0.295 nan 8.210 nan 0.000 0.424 78 K N 0.999 121.435 120.400 0.060 0.000 2.439 78 K HA -0.112 4.208 4.320 -0.000 0.000 0.197 78 K C 1.874 178.530 176.600 0.093 0.000 1.041 78 K CA 0.855 57.197 56.287 0.092 0.000 0.970 78 K CB 0.168 32.713 32.500 0.075 0.000 0.773 78 K HN 0.274 nan 8.250 nan 0.000 0.479 79 L N -0.152 121.097 121.223 0.043 0.000 2.316 79 L HA 0.122 4.462 4.340 -0.000 0.000 0.207 79 L C 2.022 178.899 176.870 0.012 0.000 1.070 79 L CA 1.385 56.248 54.840 0.037 0.000 0.820 79 L CB -1.008 41.061 42.059 0.017 0.000 0.992 79 L HN 0.195 nan 8.230 nan 0.000 0.466 80 G N 0.584 109.367 108.800 -0.028 0.000 2.402 80 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.216 80 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.216 80 G C 1.461 176.317 174.900 -0.074 0.000 1.162 80 G CA 0.549 45.595 45.100 -0.090 0.000 0.777 80 G HN 0.270 nan 8.290 nan 0.000 0.539 81 I N 1.852 122.393 120.570 -0.047 0.000 2.315 81 I HA -0.042 4.128 4.170 -0.000 0.000 0.248 81 I C 3.070 179.171 176.117 -0.027 0.000 1.117 81 I CA 0.978 62.245 61.300 -0.054 0.000 1.404 81 I CB -1.304 36.666 38.000 -0.050 0.000 1.071 81 I HN 0.248 nan 8.210 nan 0.000 0.419 82 A N 0.327 123.163 122.820 0.026 0.000 2.119 82 A HA -0.117 4.203 4.320 -0.000 0.000 0.216 82 A C 2.487 180.100 177.584 0.049 0.000 1.152 82 A CA 0.822 52.893 52.037 0.057 0.000 0.708 82 A CB -0.479 18.603 19.000 0.137 0.000 0.805 82 A HN 0.364 nan 8.150 nan 0.000 0.460 83 R N -0.801 119.716 120.500 0.028 0.000 2.210 83 R HA 0.194 4.534 4.340 -0.000 0.000 0.203 83 R C 2.037 178.359 176.300 0.037 0.000 1.010 83 R CA 1.065 57.185 56.100 0.033 0.000 1.008 83 R CB -0.199 30.114 30.300 0.020 0.000 0.923 83 R HN 0.382 nan 8.270 nan 0.000 0.469 84 A N 1.342 124.174 122.820 0.020 0.000 1.843 84 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 84 A C 1.908 179.551 177.584 0.098 0.000 1.202 84 A CA 1.142 53.225 52.037 0.076 0.000 0.607 84 A CB -0.506 18.529 19.000 0.059 0.000 0.847 84 A HN 0.356 nan 8.150 nan 0.000 0.445 85 L N -1.510 119.716 121.223 0.004 0.000 2.549 85 L HA 0.100 4.440 4.340 -0.000 0.000 0.229 85 L C 1.814 178.562 176.870 -0.203 0.000 1.158 85 L CA 1.253 56.028 54.840 -0.108 0.000 0.842 85 L CB -1.051 40.874 42.059 -0.223 0.000 0.952 85 L HN 0.090 nan 8.230 nan 0.000 0.452 86 V N -0.773 119.111 119.914 -0.050 0.000 2.825 86 V HA -0.107 4.013 4.120 -0.000 0.000 0.246 86 V C 2.563 178.641 176.094 -0.026 0.000 1.068 86 V CA 1.475 63.771 62.300 -0.007 0.000 1.088 86 V CB 0.323 32.183 31.823 0.061 0.000 0.733 86 V HN 0.763 nan 8.190 nan 0.000 0.468 87 Q N -0.193 119.606 119.800 -0.002 0.000 1.967 87 Q HA -0.215 4.125 4.340 -0.000 0.000 0.202 87 Q C 0.647 176.594 176.000 -0.088 0.000 0.985 87 Q CA 1.836 57.637 55.803 -0.003 0.000 0.839 87 Q CB -0.308 28.480 28.738 0.082 0.000 0.906 87 Q HN 0.650 nan 8.270 nan 0.000 0.423 88 Y N 2.019 122.137 120.300 -0.304 0.000 2.889 88 Y HA 0.158 4.708 4.550 -0.000 0.000 0.367 88 Y C -0.534 175.179 175.900 -0.310 0.000 1.197 88 Y CA 0.340 58.178 58.100 -0.436 0.000 1.993 88 Y CB -0.272 37.523 38.460 -1.108 0.000 2.112 88 Y HN 0.243 nan 8.280 nan 0.000 0.413 89 N N 1.300 119.898 118.700 -0.168 0.000 7.337 89 N HA -0.086 4.654 4.740 -0.000 0.000 0.135 89 N C -2.805 172.674 175.510 -0.050 0.000 0.942 89 N CA -0.151 52.816 53.050 -0.139 0.000 1.299 89 N CB 0.364 38.655 38.487 -0.326 0.000 1.355 89 N HN 0.074 nan 8.380 nan 0.000 1.260 90 P HA 0.067 nan 4.420 nan 0.000 0.242 90 P C -0.034 177.334 177.300 0.114 0.000 1.197 90 P CA 0.673 63.800 63.100 0.046 0.000 0.765 90 P CB 0.255 31.962 31.700 0.012 0.000 0.936 91 D N -0.542 119.969 120.400 0.185 0.000 2.434 91 D HA 0.035 4.675 4.640 -0.000 0.000 0.232 91 D C -0.297 176.198 176.300 0.324 0.000 1.166 91 D CA 0.073 54.199 54.000 0.210 0.000 0.830 91 D CB -0.172 40.738 40.800 0.183 0.000 0.960 91 D HN 0.225 nan 8.370 nan 0.000 0.497 92 Y N 0.016 120.326 120.300 0.016 0.000 2.557 92 Y HA 0.226 4.776 4.550 -0.000 0.000 0.352 92 Y C 1.468 177.374 175.900 0.010 0.000 0.918 92 Y CA -0.471 57.637 58.100 0.012 0.000 1.232 92 Y CB 0.469 38.938 38.460 0.015 0.000 1.235 92 Y HN -0.202 nan 8.280 nan 0.000 0.596 93 R N 0.306 120.859 120.500 0.089 0.000 2.316 93 R HA 0.397 4.737 4.340 -0.000 0.000 0.201 93 R C 1.503 177.811 176.300 0.014 0.000 0.888 93 R CA 0.773 56.907 56.100 0.056 0.000 1.041 93 R CB 0.275 30.606 30.300 0.051 0.000 1.115 93 R HN 0.199 nan 8.270 nan 0.000 0.559 94 A N 1.083 123.890 122.820 -0.021 0.000 2.346 94 A HA 0.123 4.443 4.320 -0.000 0.000 0.242 94 A C 0.392 177.930 177.584 -0.077 0.000 1.323 94 A CA 0.692 52.702 52.037 -0.046 0.000 0.940 94 A CB -0.326 18.639 19.000 -0.059 0.000 0.943 94 A HN 0.360 nan 8.150 nan 0.000 0.501 95 K N -3.847 116.515 120.400 -0.064 0.000 2.350 95 K HA 0.130 4.450 4.320 -0.000 0.000 0.160 95 K C 0.527 177.103 176.600 -0.039 0.000 1.946 95 K CA 0.267 56.505 56.287 -0.082 0.000 1.138 95 K CB -0.571 31.826 32.500 -0.171 0.000 1.916 95 K HN 0.065 nan 8.250 nan 0.000 0.522 96 L N 0.994 122.224 121.223 0.011 0.000 2.357 96 L HA 0.413 4.753 4.340 -0.000 0.000 0.211 96 L C 2.047 178.970 176.870 0.089 0.000 1.075 96 L CA 1.339 56.217 54.840 0.064 0.000 0.830 96 L CB 0.094 42.211 42.059 0.097 0.000 0.996 96 L HN 0.184 nan 8.230 nan 0.000 0.467 97 K N 0.296 120.734 120.400 0.063 0.000 2.007 97 K HA 0.001 4.321 4.320 -0.000 0.000 0.206 97 K C -0.578 176.059 176.600 0.062 0.000 1.047 97 K CA 1.472 57.794 56.287 0.059 0.000 0.937 97 K CB -1.352 31.173 32.500 0.041 0.000 0.718 97 K HN 0.142 nan 8.250 nan 0.000 0.438 98 P HA -0.151 nan 4.420 nan 0.000 0.210 98 P C -0.257 177.098 177.300 0.093 0.000 1.185 98 P CA 0.785 63.917 63.100 0.053 0.000 0.924 98 P CB 0.046 31.767 31.700 0.034 0.000 0.786 99 L N 0.708 122.013 121.223 0.137 0.000 2.534 99 L HA 0.023 4.363 4.340 -0.000 0.000 0.271 99 L C 1.989 179.052 176.870 0.321 0.000 1.178 99 L CA 0.848 55.863 54.840 0.292 0.000 0.907 99 L CB -0.664 41.627 42.059 0.387 0.000 1.164 99 L HN 0.219 nan 8.230 nan 0.000 0.482 100 G N 3.786 112.685 108.800 0.165 0.000 2.568 100 G HA2 -0.296 3.663 3.960 -0.000 0.000 0.220 100 G HA3 -0.296 3.663 3.960 -0.000 0.000 0.220 100 G C 1.197 176.123 174.900 0.043 0.000 1.104 100 G CA 0.148 45.274 45.100 0.044 0.000 0.738 100 G HN 0.634 nan 8.290 nan 0.000 0.574 101 F N -0.094 119.862 119.950 0.009 0.000 2.500 101 F HA -0.059 4.468 4.527 -0.000 0.000 0.294 101 F C 2.171 177.979 175.800 0.013 0.000 1.101 101 F CA 0.551 58.557 58.000 0.010 0.000 1.484 101 F CB -0.312 38.696 39.000 0.012 0.000 1.110 101 F HN 0.214 nan 8.300 nan 0.000 0.603 102 L N -1.164 120.161 121.223 0.170 0.000 2.121 102 L HA 0.001 4.341 4.340 -0.000 0.000 0.200 102 L C 1.539 178.446 176.870 0.061 0.000 1.077 102 L CA 0.580 55.485 54.840 0.108 0.000 0.766 102 L CB -0.488 41.627 42.059 0.094 0.000 0.931 102 L HN -0.037 nan 8.230 nan 0.000 0.452 103 T N -0.234 114.343 114.554 0.038 0.000 2.575 103 T HA -0.157 4.193 4.350 -0.000 0.000 0.380 103 T C 1.089 175.793 174.700 0.007 0.000 1.057 103 T CA 0.582 62.691 62.100 0.016 0.000 1.062 103 T CB 0.480 69.347 68.868 -0.001 0.000 1.089 103 T HN 0.357 nan 8.240 nan 0.000 0.529 104 R N 0.004 120.504 120.500 -0.001 0.000 2.342 104 R HA 0.115 4.455 4.340 -0.000 0.000 0.179 104 R C -0.833 175.457 176.300 -0.018 0.000 0.989 104 R CA 0.286 56.383 56.100 -0.005 0.000 1.125 104 R CB 0.897 31.200 30.300 0.005 0.000 1.211 104 R HN 0.626 nan 8.270 nan 0.000 0.568 105 D N -0.394 119.996 120.400 -0.016 0.000 2.984 105 D HA -0.050 4.590 4.640 -0.000 0.000 0.208 105 D C -1.371 174.920 176.300 -0.015 0.000 1.230 105 D CA 0.770 54.757 54.000 -0.022 0.000 0.570 105 D CB -0.535 40.245 40.800 -0.034 0.000 0.368 105 D HN 0.470 nan 8.370 nan 0.000 0.173 106 A N 3.907 126.720 122.820 -0.011 0.000 3.033 106 A HA 0.248 4.567 4.320 -0.000 0.000 0.250 106 A C 0.729 178.307 177.584 -0.010 0.000 1.633 106 A CA 0.062 52.095 52.037 -0.008 0.000 1.290 106 A CB -0.083 18.914 19.000 -0.004 0.000 1.048 106 A HN 0.256 nan 8.150 nan 0.000 0.648 107 R N 0.293 120.786 120.500 -0.013 0.000 2.215 107 R HA 0.463 4.803 4.340 -0.000 0.000 0.336 107 R C -0.808 175.485 176.300 -0.012 0.000 0.996 107 R CA -0.224 55.868 56.100 -0.014 0.000 0.847 107 R CB 1.488 31.776 30.300 -0.020 0.000 1.127 107 R HN 0.348 nan 8.270 nan 0.000 0.465 108 V N -0.262 119.646 119.914 -0.009 0.000 2.709 108 V HA 0.362 4.482 4.120 -0.000 0.000 0.308 108 V C 0.226 176.316 176.094 -0.007 0.000 1.062 108 V CA -1.206 61.089 62.300 -0.007 0.000 0.901 108 V CB 1.979 33.799 31.823 -0.005 0.000 1.003 108 V HN 0.351 nan 8.190 nan 0.000 0.425 109 V N 4.400 124.310 119.914 -0.006 0.000 2.456 109 V HA 0.003 4.123 4.120 -0.000 0.000 0.247 109 V C 1.163 177.255 176.094 -0.003 0.000 1.056 109 V CA 0.597 62.895 62.300 -0.005 0.000 1.203 109 V CB -1.389 30.432 31.823 -0.004 0.000 1.185 109 V HN 1.195 nan 8.190 nan 0.000 0.477 110 E N 5.093 125.292 120.200 -0.002 0.000 2.508 110 E HA -0.023 4.327 4.350 -0.000 0.000 0.266 110 E C 0.701 177.300 176.600 -0.001 0.000 1.010 110 E CA -0.422 55.977 56.400 -0.002 0.000 0.955 110 E CB 0.681 30.381 29.700 0.001 0.000 0.946 110 E HN 0.618 nan 8.360 nan 0.000 0.454 111 R N 1.353 121.850 120.500 -0.005 0.000 2.890 111 R HA -0.085 4.255 4.340 -0.000 0.000 0.271 111 R C -0.185 176.113 176.300 -0.003 0.000 0.983 111 R CA 0.256 56.350 56.100 -0.011 0.000 1.145 111 R CB 0.498 30.785 30.300 -0.021 0.000 1.050 111 R HN 0.654 nan 8.270 nan 0.000 0.465 112 K N 2.168 122.563 120.400 -0.008 0.000 2.270 112 K HA 0.255 4.575 4.320 -0.000 0.000 0.255 112 K C -1.302 175.298 176.600 -0.001 0.000 0.936 112 K CA -0.597 55.695 56.287 0.007 0.000 0.809 112 K CB 1.541 34.048 32.500 0.012 0.000 1.131 112 K HN 0.403 nan 8.250 nan 0.000 0.427 113 K N 1.935 122.361 120.400 0.042 0.000 2.168 113 K HA 0.317 4.637 4.320 -0.000 0.000 0.239 113 K C -0.636 176.082 176.600 0.198 0.000 0.999 113 K CA -0.543 55.803 56.287 0.098 0.000 0.900 113 K CB 0.473 33.101 32.500 0.214 0.000 1.111 113 K HN 0.493 nan 8.250 nan 0.000 0.452 114 Y N -0.938 119.343 120.300 -0.031 0.000 2.377 114 Y HA 0.361 4.911 4.550 -0.000 0.000 0.330 114 Y C 1.055 176.919 175.900 -0.060 0.000 1.108 114 Y CA -0.746 57.329 58.100 -0.041 0.000 1.308 114 Y CB 0.220 38.660 38.460 -0.034 0.000 1.216 114 Y HN 0.723 nan 8.280 nan 0.000 0.518 115 G N 2.904 111.729 108.800 0.041 0.000 2.225 115 G HA2 -0.234 3.726 3.960 -0.000 0.000 0.264 115 G HA3 -0.234 3.726 3.960 -0.000 0.000 0.264 115 G C -0.409 174.436 174.900 -0.092 0.000 1.060 115 G CA -0.375 44.670 45.100 -0.091 0.000 0.833 115 G HN 0.543 nan 8.290 nan 0.000 0.498 116 K N -0.121 120.241 120.400 -0.063 0.000 2.987 116 K HA 0.206 4.526 4.320 -0.000 0.000 0.224 116 K C 1.042 177.650 176.600 0.014 0.000 1.209 116 K CA -0.722 55.548 56.287 -0.028 0.000 0.971 116 K CB 0.037 32.557 32.500 0.033 0.000 1.252 116 K HN 0.279 nan 8.250 nan 0.000 0.580 117 H N 1.413 120.496 119.070 0.021 0.000 2.371 117 H HA -0.232 4.324 4.556 -0.000 0.000 0.274 117 H C -0.030 175.308 175.328 0.017 0.000 1.152 117 H CA 1.782 57.840 56.048 0.017 0.000 1.118 117 H CB 0.326 30.095 29.762 0.012 0.000 1.372 117 H HN 0.296 nan 8.280 nan 0.000 0.466 118 K N -1.306 119.181 120.400 0.146 0.000 3.309 118 K HA 0.456 4.776 4.320 -0.000 0.000 0.187 118 K C 0.478 177.110 176.600 0.055 0.000 1.085 118 K CA 0.469 56.804 56.287 0.081 0.000 0.867 118 K CB 1.455 33.994 32.500 0.064 0.000 0.846 118 K HN 0.294 nan 8.250 nan 0.000 0.522 119 A N 0.556 123.406 122.820 0.050 0.000 3.810 119 A HA -0.315 4.005 4.320 -0.000 0.000 0.245 119 A C 1.451 179.059 177.584 0.039 0.000 0.706 119 A CA 2.008 54.068 52.037 0.039 0.000 1.286 119 A CB -0.896 18.119 19.000 0.026 0.000 1.169 119 A HN 0.522 nan 8.150 nan 0.000 0.691 120 R N -2.539 117.985 120.500 0.040 0.000 2.702 120 R HA 0.168 4.508 4.340 -0.000 0.000 0.223 120 R C 0.836 177.160 176.300 0.040 0.000 0.953 120 R CA -0.033 56.087 56.100 0.033 0.000 1.068 120 R CB 0.296 30.611 30.300 0.026 0.000 1.600 120 R HN 0.289 nan 8.270 nan 0.000 0.602 121 R N 2.809 123.344 120.500 0.059 0.000 2.606 121 R HA 0.211 4.551 4.340 -0.000 0.000 0.276 121 R C -0.887 175.478 176.300 0.108 0.000 1.416 121 R CA 0.165 56.315 56.100 0.083 0.000 1.064 121 R CB -0.257 30.101 30.300 0.096 0.000 1.117 121 R HN 0.122 nan 8.270 nan 0.000 0.543 122 A N 6.777 129.636 122.820 0.064 0.000 2.425 122 A HA 0.328 4.648 4.320 -0.000 0.000 0.249 122 A C -1.738 175.897 177.584 0.086 0.000 1.084 122 A CA -1.099 50.957 52.037 0.031 0.000 0.781 122 A CB -0.031 18.966 19.000 -0.005 0.000 1.019 122 A HN 0.589 nan 8.150 nan 0.000 0.490 123 P HA -0.023 nan 4.420 nan 0.000 0.270 123 P C -0.486 176.879 177.300 0.108 0.000 1.227 123 P CA -0.138 63.034 63.100 0.120 0.000 0.788 123 P CB 0.384 32.061 31.700 -0.038 0.000 0.926 124 Q N 0.648 120.529 119.800 0.135 0.000 2.297 124 Q HA 0.066 4.406 4.340 -0.000 0.000 0.267 124 Q C -0.525 175.573 176.000 0.164 0.000 1.006 124 Q CA -0.199 55.681 55.803 0.128 0.000 0.896 124 Q CB -0.023 28.776 28.738 0.101 0.000 1.186 124 Q HN 0.459 nan 8.270 nan 0.000 0.392 125 Y N 2.915 123.226 120.300 0.018 0.000 2.511 125 Y HA -0.050 4.500 4.550 -0.000 0.000 0.332 125 Y C 0.445 176.349 175.900 0.007 0.000 1.177 125 Y CA -0.006 58.099 58.100 0.008 0.000 1.422 125 Y CB 0.868 39.330 38.460 0.004 0.000 1.271 125 Y HN 0.763 nan 8.280 nan 0.000 0.550 126 S N 3.569 119.530 115.700 0.436 0.000 2.694 126 S HA 0.042 4.512 4.470 -0.000 0.000 0.225 126 S C 1.074 175.663 174.600 -0.019 0.000 1.012 126 S CA 0.288 58.566 58.200 0.130 0.000 0.896 126 S CB 0.155 63.427 63.200 0.121 0.000 0.838 126 S HN 0.845 nan 8.310 nan 0.000 0.604 127 K N 0.229 120.689 120.400 0.100 0.000 3.467 127 K HA -0.228 4.092 4.320 -0.000 0.000 0.375 127 K C 0.358 176.961 176.600 0.006 0.000 0.589 127 K CA 1.449 57.743 56.287 0.011 0.000 1.651 127 K CB -0.945 31.371 32.500 -0.307 0.000 1.135 127 K HN 0.449 nan 8.250 nan 0.000 0.459 128 R N 0.000 120.492 120.500 -0.014 0.000 2.786 128 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 128 R CA 0.000 56.095 56.100 -0.008 0.000 0.921 128 R CB 0.000 30.287 30.300 -0.022 0.000 0.687 128 R HN 0.000 nan 8.270 nan 0.000 0.535