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 3q6l_1_A DATA FIRST_RESID 2 DATA SEQUENCE CDAFVGTWKL VSSENFDDYM KEVGVGFATR KVAGMAKPNM IISVNGDVIT DATA SEQUENCE IKSESTFKNT EISFILGQEF DEVTADDRKV KSTITLDGGV LVHVQKWDGK DATA SEQUENCE STTIKRKRED DKLVVECVMK GVTSTRVYER A 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 C HA 0.000 nan 4.460 nan 0.000 0.325 2 C C 0.000 175.149 174.990 0.265 0.000 1.270 2 C CA 0.000 59.200 59.018 0.304 0.000 1.963 2 C CB 0.000 27.857 27.740 0.196 0.000 2.134 3 D N 2.170 122.651 120.400 0.134 0.000 2.218 3 D HA -0.041 4.541 4.640 -0.097 0.000 0.204 3 D C 2.053 178.404 176.300 0.086 0.000 0.976 3 D CA 1.597 55.654 54.000 0.094 0.000 0.853 3 D CB -0.048 40.781 40.800 0.049 0.000 0.939 3 D HN 0.643 nan 8.370 nan 0.000 0.481 4 A N -0.397 122.432 122.820 0.015 0.000 2.067 4 A HA -0.103 4.159 4.320 -0.097 0.000 0.219 4 A C 1.653 179.194 177.584 -0.072 0.000 1.158 4 A CA 0.686 52.670 52.037 -0.088 0.000 0.661 4 A CB -0.671 18.177 19.000 -0.254 0.000 0.801 4 A HN 0.164 nan 8.150 nan 0.000 0.452 5 F N -0.563 119.469 119.950 0.136 0.000 2.664 5 F HA 0.125 4.592 4.527 -0.100 0.000 0.296 5 F C 0.938 176.943 175.800 0.342 0.000 1.125 5 F CA -0.015 58.080 58.000 0.159 0.000 1.444 5 F CB -0.153 38.865 39.000 0.031 0.000 1.114 5 F HN -0.167 nan 8.300 nan 0.000 0.576 6 V N 0.708 120.849 119.914 0.379 0.000 2.585 6 V HA 0.513 4.575 4.120 -0.097 0.000 0.296 6 V C 0.643 176.869 176.094 0.221 0.000 1.035 6 V CA 0.583 63.041 62.300 0.264 0.000 1.084 6 V CB 0.221 32.123 31.823 0.131 0.000 0.953 6 V HN 0.464 nan 8.190 nan 0.000 0.483 7 G N 3.921 112.808 108.800 0.145 0.000 2.369 7 G HA2 0.193 4.095 3.960 -0.097 0.000 0.295 7 G HA3 0.193 4.095 3.960 -0.097 0.000 0.295 7 G C -0.762 174.034 174.900 -0.172 0.000 1.298 7 G CA -0.516 44.509 45.100 -0.125 0.000 0.940 7 G HN 0.604 nan 8.290 nan 0.000 0.536 8 T N 0.708 115.043 114.554 -0.366 0.000 2.771 8 T HA 0.619 4.910 4.350 -0.097 0.000 0.281 8 T C -1.090 173.380 174.700 -0.383 0.000 0.982 8 T CA 0.172 62.144 62.100 -0.213 0.000 0.978 8 T CB 0.768 69.566 68.868 -0.117 0.000 0.930 8 T HN 0.462 nan 8.240 nan 0.000 0.447 9 W N 2.719 124.052 121.300 0.055 0.000 2.819 9 W HA 0.550 5.219 4.660 0.015 0.000 0.337 9 W C -0.167 176.493 176.519 0.235 0.000 1.077 9 W CA -1.113 56.304 57.345 0.119 0.000 1.226 9 W CB 1.399 30.890 29.460 0.053 0.000 1.419 9 W HN 0.484 nan 8.180 nan 0.000 0.502 10 K N 2.096 122.791 120.400 0.491 0.000 2.345 10 K HA 0.705 4.967 4.320 -0.097 0.000 0.255 10 K C -1.129 175.571 176.600 0.167 0.000 0.934 10 K CA -1.077 55.399 56.287 0.316 0.000 0.801 10 K CB 2.186 34.772 32.500 0.144 0.000 1.137 10 K HN 0.472 nan 8.250 nan 0.000 0.424 11 L N 4.207 125.342 121.223 -0.146 0.000 2.462 11 L HA 0.002 4.284 4.340 -0.097 0.000 0.272 11 L C 0.549 177.250 176.870 -0.281 0.000 1.166 11 L CA 0.407 54.862 54.840 -0.642 0.000 0.880 11 L CB 1.314 42.992 42.059 -0.636 0.000 1.142 11 L HN 0.759 nan 8.230 nan 0.000 0.473 12 V N 0.729 120.491 119.914 -0.254 0.000 3.572 12 V HA 0.469 4.531 4.120 -0.097 0.000 0.260 12 V C 0.418 176.438 176.094 -0.123 0.000 1.324 12 V CA 0.727 62.952 62.300 -0.124 0.000 1.068 12 V CB -0.239 31.555 31.823 -0.049 0.000 0.837 12 V HN 0.849 nan 8.190 nan 0.000 0.450 13 S N -0.567 115.031 115.700 -0.169 0.000 2.550 13 S HA 0.746 5.158 4.470 -0.097 0.000 0.270 13 S C -0.801 173.699 174.600 -0.167 0.000 1.145 13 S CA 0.149 58.272 58.200 -0.128 0.000 0.852 13 S CB 1.939 65.092 63.200 -0.079 0.000 1.119 13 S HN 0.865 nan 8.310 nan 0.000 0.465 14 S N 0.650 116.276 115.700 -0.124 0.000 2.668 14 S HA 0.638 5.049 4.470 -0.097 0.000 0.277 14 S C -1.938 172.638 174.600 -0.039 0.000 1.170 14 S CA -0.287 57.836 58.200 -0.128 0.000 0.994 14 S CB 1.450 64.541 63.200 -0.182 0.000 1.051 14 S HN 0.767 nan 8.310 nan 0.000 0.484 15 E N 2.754 122.946 120.200 -0.012 0.000 2.224 15 E HA 0.533 4.825 4.350 -0.097 0.000 0.265 15 E C -0.199 176.445 176.600 0.073 0.000 0.878 15 E CA -0.198 56.217 56.400 0.025 0.000 0.759 15 E CB 0.897 30.601 29.700 0.006 0.000 1.164 15 E HN 0.795 nan 8.360 nan 0.000 0.414 16 N N 1.959 120.714 118.700 0.091 0.000 2.800 16 N HA -0.267 4.415 4.740 -0.097 0.000 0.250 16 N C 0.203 175.830 175.510 0.196 0.000 1.078 16 N CA 0.660 53.778 53.050 0.114 0.000 0.804 16 N CB -1.153 37.389 38.487 0.091 0.000 1.135 16 N HN 0.381 nan 8.380 nan 0.000 0.565 17 F N 1.225 121.193 119.950 0.030 0.000 2.163 17 F HA -0.030 4.443 4.527 -0.090 0.000 0.297 17 F C 2.182 178.030 175.800 0.081 0.000 1.094 17 F CA 1.755 59.793 58.000 0.064 0.000 1.290 17 F CB -0.346 38.661 39.000 0.011 0.000 1.017 17 F HN 0.092 nan 8.300 nan 0.000 0.483 18 D N -0.065 120.333 120.400 -0.003 0.000 2.123 18 D HA -0.203 4.378 4.640 -0.097 0.000 0.196 18 D C 1.762 177.997 176.300 -0.109 0.000 0.992 18 D CA 1.795 55.718 54.000 -0.130 0.000 0.833 18 D CB -0.180 40.575 40.800 -0.075 0.000 0.954 18 D HN 0.185 nan 8.370 nan 0.000 0.455 19 D N -1.176 119.213 120.400 -0.018 0.000 2.144 19 D HA -0.164 4.418 4.640 -0.097 0.000 0.200 19 D C 1.677 177.977 176.300 -0.000 0.000 0.978 19 D CA 0.627 54.624 54.000 -0.004 0.000 0.833 19 D CB -0.517 40.302 40.800 0.031 0.000 0.961 19 D HN 0.363 nan 8.370 nan 0.000 0.470 20 Y N 1.144 121.403 120.300 -0.069 0.000 2.097 20 Y HA -0.227 4.266 4.550 -0.095 0.000 0.282 20 Y C 2.287 178.101 175.900 -0.143 0.000 1.152 20 Y CA 1.672 59.732 58.100 -0.067 0.000 1.136 20 Y CB -0.343 38.118 38.460 0.002 0.000 0.975 20 Y HN -0.122 nan 8.280 nan 0.000 0.498 21 M N 0.047 119.414 119.600 -0.389 0.000 2.159 21 M HA -0.243 4.179 4.480 -0.097 0.000 0.263 21 M C 2.125 178.235 176.300 -0.317 0.000 1.063 21 M CA 1.850 56.867 55.300 -0.473 0.000 1.110 21 M CB -0.324 31.971 32.600 -0.509 0.000 1.374 21 M HN 0.196 nan 8.290 nan 0.000 0.411 22 K N 0.021 120.291 120.400 -0.218 0.000 2.032 22 K HA -0.221 4.040 4.320 -0.097 0.000 0.209 22 K C 1.928 178.452 176.600 -0.127 0.000 1.048 22 K CA 1.536 57.744 56.287 -0.132 0.000 0.927 22 K CB -0.176 32.277 32.500 -0.079 0.000 0.712 22 K HN 0.142 nan 8.250 nan 0.000 0.441 23 E N 0.632 120.736 120.200 -0.160 0.000 2.150 23 E HA -0.117 4.175 4.350 -0.097 0.000 0.193 23 E C 1.742 178.262 176.600 -0.134 0.000 0.985 23 E CA 0.682 57.005 56.400 -0.129 0.000 0.814 23 E CB 0.071 29.703 29.700 -0.113 0.000 0.752 23 E HN -0.001 nan 8.360 nan 0.000 0.466 24 V N -0.841 118.926 119.914 -0.245 0.000 2.515 24 V HA -0.041 4.020 4.120 -0.097 0.000 0.250 24 V C 1.657 177.790 176.094 0.066 0.000 1.058 24 V CA 1.481 63.725 62.300 -0.095 0.000 1.064 24 V CB -0.377 31.242 31.823 -0.339 0.000 0.675 24 V HN 0.568 nan 8.190 nan 0.000 0.461 25 G N -0.700 108.081 108.800 -0.032 0.000 2.154 25 G HA2 -0.181 3.721 3.960 -0.097 0.000 0.186 25 G HA3 -0.181 3.721 3.960 -0.097 0.000 0.186 25 G C 0.052 174.943 174.900 -0.015 0.000 1.000 25 G CA -0.092 45.015 45.100 0.011 0.000 0.664 25 G HN 0.366 nan 8.290 nan 0.000 0.513 26 V N 1.303 121.170 119.914 -0.079 0.000 2.585 26 V HA 0.520 4.582 4.120 -0.097 0.000 0.296 26 V C 1.637 177.697 176.094 -0.057 0.000 1.035 26 V CA 0.420 62.668 62.300 -0.086 0.000 1.084 26 V CB 0.963 32.690 31.823 -0.160 0.000 0.953 26 V HN 0.725 nan 8.190 nan 0.000 0.483 27 G N 2.357 111.146 108.800 -0.017 0.000 2.636 27 G HA2 0.205 4.107 3.960 -0.097 0.000 0.246 27 G HA3 0.205 4.107 3.960 -0.097 0.000 0.246 27 G C 0.380 175.302 174.900 0.036 0.000 1.216 27 G CA -0.215 44.904 45.100 0.032 0.000 0.854 27 G HN 0.697 nan 8.290 nan 0.000 0.572 28 F N 1.877 121.802 119.950 -0.042 0.000 2.043 28 F HA -0.190 4.280 4.527 -0.095 0.000 0.297 28 F C 2.665 178.434 175.800 -0.050 0.000 1.121 28 F CA 2.761 60.733 58.000 -0.046 0.000 1.199 28 F CB -0.203 38.778 39.000 -0.031 0.000 0.968 28 F HN 0.403 nan 8.300 nan 0.000 0.478 29 A N -0.673 122.228 122.820 0.135 0.000 1.902 29 A HA -0.152 4.110 4.320 -0.097 0.000 0.217 29 A C 2.155 179.672 177.584 -0.112 0.000 1.181 29 A CA 2.201 54.256 52.037 0.029 0.000 0.623 29 A CB -1.437 17.651 19.000 0.146 0.000 0.818 29 A HN 0.481 nan 8.150 nan 0.000 0.443 30 T N -0.274 114.234 114.554 -0.077 0.000 2.746 30 T HA -0.142 4.150 4.350 -0.097 0.000 0.267 30 T C 2.053 176.551 174.700 -0.337 0.000 1.039 30 T CA 1.451 63.467 62.100 -0.140 0.000 1.142 30 T CB -0.255 68.602 68.868 -0.018 0.000 0.866 30 T HN 0.478 nan 8.240 nan 0.000 0.444 31 R N 0.863 121.178 120.500 -0.308 0.000 2.091 31 R HA -0.068 4.214 4.340 -0.097 0.000 0.238 31 R C 2.545 178.614 176.300 -0.387 0.000 1.136 31 R CA 1.036 56.917 56.100 -0.364 0.000 0.959 31 R CB -0.134 29.963 30.300 -0.338 0.000 0.856 31 R HN 0.240 nan 8.270 nan 0.000 0.437 32 K N 0.339 120.469 120.400 -0.451 0.000 2.026 32 K HA -0.074 4.187 4.320 -0.097 0.000 0.208 32 K C 2.177 178.620 176.600 -0.262 0.000 1.048 32 K CA 1.027 57.084 56.287 -0.382 0.000 0.929 32 K CB -0.538 31.680 32.500 -0.469 0.000 0.713 32 K HN 0.064 nan 8.250 nan 0.000 0.439 33 V N 1.498 121.247 119.914 -0.276 0.000 2.358 33 V HA -0.171 3.891 4.120 -0.097 0.000 0.246 33 V C 2.460 178.313 176.094 -0.401 0.000 1.047 33 V CA 1.818 63.980 62.300 -0.230 0.000 1.035 33 V CB -0.780 30.980 31.823 -0.105 0.000 0.658 33 V HN 0.264 nan 8.190 nan 0.000 0.452 34 A N 0.649 123.004 122.820 -0.775 0.000 1.930 34 A HA -0.059 4.202 4.320 -0.097 0.000 0.217 34 A C 2.387 179.886 177.584 -0.143 0.000 1.175 34 A CA 1.789 53.355 52.037 -0.785 0.000 0.627 34 A CB -1.112 17.379 19.000 -0.849 0.000 0.815 34 A HN 0.527 nan 8.150 nan 0.000 0.443 35 G N -1.148 107.589 108.800 -0.104 0.000 2.443 35 G HA2 -0.149 3.753 3.960 -0.097 0.000 0.219 35 G HA3 -0.149 3.753 3.960 -0.097 0.000 0.219 35 G C 1.419 176.333 174.900 0.024 0.000 1.131 35 G CA 1.079 46.218 45.100 0.064 0.000 0.775 35 G HN 0.354 nan 8.290 nan 0.000 0.547 36 M N 1.035 120.616 119.600 -0.032 0.000 2.319 36 M HA 0.225 4.647 4.480 -0.097 0.000 0.265 36 M C 1.718 178.021 176.300 0.005 0.000 1.068 36 M CA -0.140 55.151 55.300 -0.015 0.000 1.118 36 M CB -0.863 31.726 32.600 -0.019 0.000 1.395 36 M HN 0.200 nan 8.290 nan 0.000 0.435 37 A N 1.691 124.526 122.820 0.024 0.000 2.462 37 A HA 0.184 4.446 4.320 -0.097 0.000 0.243 37 A C 0.419 178.013 177.584 0.017 0.000 1.076 37 A CA 0.096 52.169 52.037 0.059 0.000 0.773 37 A CB 0.255 19.340 19.000 0.143 0.000 1.010 37 A HN 0.198 nan 8.150 nan 0.000 0.493 38 K N 3.169 123.582 120.400 0.022 0.000 2.682 38 K HA 0.292 4.553 4.320 -0.097 0.000 0.189 38 K C -2.729 173.891 176.600 0.035 0.000 1.062 38 K CA -1.454 54.826 56.287 -0.012 0.000 0.997 38 K CB 0.901 33.390 32.500 -0.018 0.000 1.405 38 K HN 0.573 nan 8.250 nan 0.000 0.588 39 P HA 0.142 nan 4.420 nan 0.000 0.274 39 P C -0.461 176.970 177.300 0.218 0.000 1.237 39 P CA -0.453 62.736 63.100 0.149 0.000 0.793 39 P CB 0.719 32.535 31.700 0.193 0.000 0.977 40 N N 1.199 120.015 118.700 0.193 0.000 2.456 40 N HA 0.367 5.049 4.740 -0.097 0.000 0.288 40 N C -0.316 175.319 175.510 0.209 0.000 1.059 40 N CA -0.284 52.898 53.050 0.220 0.000 0.946 40 N CB 0.729 39.297 38.487 0.135 0.000 1.150 40 N HN 0.469 nan 8.380 nan 0.000 0.479 41 M N 2.894 122.628 119.600 0.223 0.000 2.227 41 M HA 0.495 4.916 4.480 -0.097 0.000 0.335 41 M C -1.484 174.924 176.300 0.179 0.000 1.053 41 M CA -0.681 54.678 55.300 0.099 0.000 0.973 41 M CB 0.751 33.240 32.600 -0.185 0.000 1.623 41 M HN 0.351 nan 8.290 nan 0.000 0.434 42 I N 6.500 127.145 120.570 0.126 0.000 2.382 42 I HA 0.429 4.540 4.170 -0.097 0.000 0.286 42 I C -0.823 175.362 176.117 0.113 0.000 1.002 42 I CA -0.086 61.289 61.300 0.125 0.000 1.135 42 I CB 1.508 39.547 38.000 0.065 0.000 1.288 42 I HN 0.605 nan 8.210 nan 0.000 0.448 43 I N 5.668 126.339 120.570 0.169 0.000 2.404 43 I HA 0.590 4.701 4.170 -0.097 0.000 0.293 43 I C -0.126 176.045 176.117 0.089 0.000 0.992 43 I CA -0.250 61.127 61.300 0.129 0.000 1.149 43 I CB 1.758 39.875 38.000 0.195 0.000 1.315 43 I HN 0.673 nan 8.210 nan 0.000 0.446 44 S N 5.009 120.719 115.700 0.017 0.000 2.588 44 S HA 0.835 5.247 4.470 -0.097 0.000 0.275 44 S C -1.048 173.516 174.600 -0.060 0.000 1.130 44 S CA -0.742 57.453 58.200 -0.008 0.000 0.855 44 S CB 2.345 65.532 63.200 -0.021 0.000 1.116 44 S HN 0.260 nan 8.310 nan 0.000 0.472 45 V N 2.140 122.024 119.914 -0.050 0.000 2.709 45 V HA 0.667 4.729 4.120 -0.097 0.000 0.308 45 V C -1.006 175.046 176.094 -0.069 0.000 1.062 45 V CA -0.636 61.616 62.300 -0.080 0.000 0.901 45 V CB 1.832 33.628 31.823 -0.046 0.000 1.003 45 V HN 0.981 nan 8.190 nan 0.000 0.425 46 N N 2.899 121.545 118.700 -0.091 0.000 2.577 46 N HA 0.513 5.195 4.740 -0.097 0.000 0.275 46 N C 0.354 175.821 175.510 -0.073 0.000 1.091 46 N CA 0.862 53.870 53.050 -0.071 0.000 0.843 46 N CB 1.851 40.296 38.487 -0.071 0.000 1.295 46 N HN 1.039 nan 8.380 nan 0.000 0.530 47 G N 3.796 112.563 108.800 -0.054 0.000 2.596 47 G HA2 -0.345 3.556 3.960 -0.097 0.000 0.304 47 G HA3 -0.345 3.556 3.960 -0.097 0.000 0.304 47 G C 0.289 175.153 174.900 -0.060 0.000 1.189 47 G CA 0.650 45.721 45.100 -0.049 0.000 0.986 47 G HN 0.575 nan 8.290 nan 0.000 0.548 48 D N 0.450 120.811 120.400 -0.065 0.000 2.349 48 D HA 0.250 4.832 4.640 -0.097 0.000 0.215 48 D C 0.989 177.210 176.300 -0.131 0.000 1.016 48 D CA 0.607 54.564 54.000 -0.073 0.000 0.870 48 D CB 0.369 41.141 40.800 -0.048 0.000 0.917 48 D HN 0.317 nan 8.370 nan 0.000 0.524 49 V N 2.211 122.028 119.914 -0.161 0.000 2.383 49 V HA 0.274 4.336 4.120 -0.097 0.000 0.275 49 V C 0.444 176.329 176.094 -0.347 0.000 1.036 49 V CA -0.582 61.563 62.300 -0.257 0.000 0.889 49 V CB 1.510 33.212 31.823 -0.201 0.000 0.985 49 V HN -0.096 nan 8.190 nan 0.000 0.459 50 I N 3.998 124.190 120.570 -0.629 0.000 2.392 50 I HA 0.460 4.572 4.170 -0.097 0.000 0.295 50 I C 0.240 175.874 176.117 -0.804 0.000 0.985 50 I CA -0.029 60.836 61.300 -0.725 0.000 1.221 50 I CB 1.857 39.286 38.000 -0.951 0.000 1.366 50 I HN 0.505 nan 8.210 nan 0.000 0.467 51 T N 6.896 121.209 114.554 -0.402 0.000 2.812 51 T HA 0.612 4.904 4.350 -0.097 0.000 0.282 51 T C -0.274 174.374 174.700 -0.087 0.000 0.990 51 T CA -0.343 61.619 62.100 -0.230 0.000 0.960 51 T CB 1.116 69.898 68.868 -0.143 0.000 0.948 51 T HN 0.271 nan 8.240 nan 0.000 0.438 52 I N 3.165 123.746 120.570 0.018 0.000 2.410 52 I HA 0.450 4.562 4.170 -0.097 0.000 0.286 52 I C -0.070 176.080 176.117 0.056 0.000 1.009 52 I CA -0.822 60.515 61.300 0.062 0.000 1.111 52 I CB 1.674 39.742 38.000 0.115 0.000 1.262 52 I HN 0.326 nan 8.210 nan 0.000 0.443 53 K N 4.288 124.714 120.400 0.044 0.000 2.221 53 K HA 0.567 4.829 4.320 -0.097 0.000 0.258 53 K C -0.765 175.868 176.600 0.055 0.000 0.944 53 K CA -0.383 55.930 56.287 0.044 0.000 0.823 53 K CB 1.815 34.334 32.500 0.031 0.000 1.113 53 K HN 0.521 nan 8.250 nan 0.000 0.431 54 S N 3.040 118.776 115.700 0.060 0.000 2.478 54 S HA 0.312 4.724 4.470 -0.097 0.000 0.312 54 S C -1.417 173.225 174.600 0.070 0.000 1.094 54 S CA -0.721 57.526 58.200 0.078 0.000 1.081 54 S CB 0.855 64.112 63.200 0.094 0.000 1.007 54 S HN 0.644 nan 8.310 nan 0.000 0.475 55 E N 2.457 122.706 120.200 0.082 0.000 2.145 55 E HA 0.552 4.844 4.350 -0.097 0.000 0.270 55 E C -0.813 175.837 176.600 0.082 0.000 0.906 55 E CA -0.573 55.865 56.400 0.065 0.000 0.761 55 E CB 1.779 31.511 29.700 0.054 0.000 1.116 55 E HN 0.624 nan 8.360 nan 0.000 0.408 56 S N 0.451 116.195 115.700 0.073 0.000 2.625 56 S HA 0.229 4.640 4.470 -0.097 0.000 0.271 56 S C 0.851 175.501 174.600 0.083 0.000 1.161 56 S CA -0.328 57.929 58.200 0.095 0.000 0.820 56 S CB 1.227 64.514 63.200 0.146 0.000 1.137 56 S HN 0.442 nan 8.310 nan 0.000 0.470 57 T N -0.498 114.118 114.554 0.104 0.000 2.962 57 T HA 0.014 4.306 4.350 -0.097 0.000 0.270 57 T C 1.389 176.180 174.700 0.152 0.000 1.088 57 T CA 1.205 63.365 62.100 0.101 0.000 1.127 57 T CB -0.751 68.173 68.868 0.094 0.000 0.883 57 T HN 0.612 nan 8.240 nan 0.000 0.493 58 F N 3.017 122.989 119.950 0.036 0.000 2.059 58 F HA 0.253 4.720 4.527 -0.100 0.000 0.289 58 F C 0.627 176.448 175.800 0.035 0.000 1.128 58 F CA 0.295 58.317 58.000 0.036 0.000 1.181 58 F CB 0.358 39.386 39.000 0.048 0.000 1.012 58 F HN 0.207 nan 8.300 nan 0.000 0.473 59 K N 0.274 120.452 120.400 -0.370 0.000 2.598 59 K HA 0.236 4.497 4.320 -0.097 0.000 0.271 59 K C -1.981 174.523 176.600 -0.161 0.000 0.947 59 K CA -0.927 55.141 56.287 -0.365 0.000 0.854 59 K CB 0.608 32.737 32.500 -0.618 0.000 1.401 59 K HN -0.067 nan 8.250 nan 0.000 0.415 60 N N 1.817 120.458 118.700 -0.098 0.000 2.520 60 N HA 0.251 4.933 4.740 -0.097 0.000 0.273 60 N C -0.756 174.735 175.510 -0.032 0.000 1.155 60 N CA 0.107 53.136 53.050 -0.034 0.000 0.967 60 N CB 1.496 39.971 38.487 -0.020 0.000 1.092 60 N HN 0.765 nan 8.380 nan 0.000 0.457 61 T N -1.874 112.683 114.554 0.005 0.000 2.896 61 T HA 0.615 4.907 4.350 -0.097 0.000 0.297 61 T C -0.773 173.949 174.700 0.036 0.000 1.108 61 T CA -0.954 61.158 62.100 0.021 0.000 1.004 61 T CB 2.581 71.474 68.868 0.042 0.000 1.159 61 T HN 0.456 nan 8.240 nan 0.000 0.499 62 E N 1.241 121.466 120.200 0.043 0.000 2.311 62 E HA 0.533 4.825 4.350 -0.097 0.000 0.281 62 E C -1.367 175.267 176.600 0.056 0.000 0.905 62 E CA -0.971 55.454 56.400 0.041 0.000 0.778 62 E CB 1.560 31.271 29.700 0.018 0.000 1.240 62 E HN 0.858 nan 8.360 nan 0.000 0.410 63 I N 0.202 120.814 120.570 0.071 0.000 2.569 63 I HA 0.691 4.803 4.170 -0.097 0.000 0.296 63 I C -0.747 175.370 176.117 0.000 0.000 1.028 63 I CA -0.683 60.658 61.300 0.068 0.000 1.082 63 I CB 2.290 40.391 38.000 0.169 0.000 1.264 63 I HN 0.203 nan 8.210 nan 0.000 0.429 64 S N 5.086 120.713 115.700 -0.121 0.000 2.513 64 S HA 0.894 5.306 4.470 -0.097 0.000 0.299 64 S C -0.860 173.525 174.600 -0.358 0.000 1.087 64 S CA -0.550 57.498 58.200 -0.254 0.000 1.012 64 S CB 1.596 64.674 63.200 -0.202 0.000 1.044 64 S HN 0.683 nan 8.310 nan 0.000 0.485 65 F N -0.300 119.375 119.950 -0.460 0.000 2.741 65 F HA 0.713 5.181 4.527 -0.100 0.000 0.311 65 F C -1.847 173.800 175.800 -0.254 0.000 1.149 65 F CA -1.319 56.366 58.000 -0.526 0.000 0.930 65 F CB 0.689 39.138 39.000 -0.918 0.000 1.312 65 F HN 0.367 nan 8.300 nan 0.000 0.450 66 I N 2.940 123.535 120.570 0.042 0.000 2.441 66 I HA 0.363 4.474 4.170 -0.097 0.000 0.295 66 I C -0.451 175.783 176.117 0.194 0.000 0.994 66 I CA -1.032 60.290 61.300 0.037 0.000 1.144 66 I CB 1.923 39.930 38.000 0.012 0.000 1.314 66 I HN 0.531 nan 8.210 nan 0.000 0.445 67 L N 5.722 127.043 121.223 0.163 0.000 2.540 67 L HA 0.099 4.381 4.340 -0.097 0.000 0.276 67 L C 1.368 178.309 176.870 0.119 0.000 1.212 67 L CA 0.771 55.714 54.840 0.172 0.000 0.893 67 L CB -0.077 42.050 42.059 0.114 0.000 1.138 67 L HN 1.055 nan 8.230 nan 0.000 0.491 68 G N 2.172 111.039 108.800 0.111 0.000 2.176 68 G HA2 -0.250 3.651 3.960 -0.097 0.000 0.253 68 G HA3 -0.250 3.651 3.960 -0.097 0.000 0.253 68 G C 0.216 175.169 174.900 0.089 0.000 0.979 68 G CA -0.241 44.907 45.100 0.080 0.000 0.641 68 G HN 0.613 nan 8.290 nan 0.000 0.530 69 Q N 0.586 120.465 119.800 0.131 0.000 2.368 69 Q HA 0.450 4.732 4.340 -0.097 0.000 0.263 69 Q C -0.061 176.066 176.000 0.212 0.000 1.009 69 Q CA -0.541 55.346 55.803 0.138 0.000 0.818 69 Q CB 1.834 30.645 28.738 0.122 0.000 1.239 69 Q HN 0.539 nan 8.270 nan 0.000 0.464 70 E N 2.868 123.153 120.200 0.141 0.000 2.442 70 E HA 0.145 4.437 4.350 -0.097 0.000 0.262 70 E C -1.059 175.670 176.600 0.215 0.000 1.004 70 E CA 0.039 56.501 56.400 0.103 0.000 0.928 70 E CB 0.456 30.171 29.700 0.025 0.000 0.937 70 E HN 0.399 nan 8.360 nan 0.000 0.446 71 F N 0.771 120.731 119.950 0.016 0.000 2.643 71 F HA 0.470 4.939 4.527 -0.097 0.000 0.314 71 F C -1.001 174.815 175.800 0.027 0.000 1.096 71 F CA -1.403 56.613 58.000 0.026 0.000 0.953 71 F CB 0.910 39.933 39.000 0.038 0.000 1.345 71 F HN 0.130 nan 8.300 nan 0.000 0.468 72 D N 1.446 121.956 120.400 0.183 0.000 2.256 72 D HA 0.259 4.841 4.640 -0.097 0.000 0.250 72 D C -1.023 175.379 176.300 0.170 0.000 1.093 72 D CA 0.120 54.172 54.000 0.085 0.000 0.882 72 D CB 1.901 42.757 40.800 0.093 0.000 1.185 72 D HN 0.767 nan 8.370 nan 0.000 0.437 73 E N 1.222 121.452 120.200 0.050 0.000 2.275 73 E HA 0.359 4.651 4.350 -0.097 0.000 0.270 73 E C -1.625 174.993 176.600 0.031 0.000 0.882 73 E CA -0.760 55.701 56.400 0.102 0.000 0.758 73 E CB 1.762 31.512 29.700 0.085 0.000 1.195 73 E HN 0.048 nan 8.360 nan 0.000 0.419 74 V N 4.292 124.230 119.914 0.040 0.000 2.350 74 V HA 0.237 4.298 4.120 -0.097 0.000 0.276 74 V C 0.627 176.717 176.094 -0.007 0.000 1.028 74 V CA -0.506 61.792 62.300 -0.002 0.000 0.860 74 V CB 0.876 32.700 31.823 0.002 0.000 0.990 74 V HN 0.850 nan 8.190 nan 0.000 0.453 75 T N 2.478 117.003 114.554 -0.049 0.000 2.788 75 T HA 0.444 4.736 4.350 -0.097 0.000 0.287 75 T C 1.514 176.212 174.700 -0.004 0.000 1.007 75 T CA 0.111 62.191 62.100 -0.033 0.000 1.005 75 T CB 1.419 70.221 68.868 -0.110 0.000 1.012 75 T HN 0.727 nan 8.240 nan 0.000 0.530 76 A N 1.130 123.981 122.820 0.052 0.000 1.978 76 A HA -0.111 4.151 4.320 -0.097 0.000 0.220 76 A C 1.931 179.599 177.584 0.140 0.000 1.170 76 A CA 1.736 53.816 52.037 0.071 0.000 0.636 76 A CB -0.906 18.235 19.000 0.234 0.000 0.810 76 A HN 0.989 nan 8.150 nan 0.000 0.448 77 D N -2.046 118.447 120.400 0.156 0.000 2.328 77 D HA 0.006 4.588 4.640 -0.097 0.000 0.221 77 D C -0.507 175.811 176.300 0.030 0.000 1.072 77 D CA 0.619 54.706 54.000 0.144 0.000 0.850 77 D CB -0.288 40.544 40.800 0.053 0.000 0.922 77 D HN 0.342 nan 8.370 nan 0.000 0.516 78 D N 0.505 120.899 120.400 -0.011 0.000 3.017 78 D HA -0.139 4.443 4.640 -0.097 0.000 0.220 78 D C -0.343 175.911 176.300 -0.077 0.000 1.141 78 D CA 0.351 54.330 54.000 -0.035 0.000 0.848 78 D CB -1.142 39.654 40.800 -0.006 0.000 1.102 78 D HN 0.465 nan 8.370 nan 0.000 0.427 79 R N 0.724 121.126 120.500 -0.163 0.000 2.441 79 R HA 0.221 4.503 4.340 -0.097 0.000 0.284 79 R C 0.636 176.831 176.300 -0.175 0.000 1.070 79 R CA -0.241 55.703 56.100 -0.261 0.000 1.047 79 R CB 0.846 30.764 30.300 -0.638 0.000 1.016 79 R HN -0.164 nan 8.270 nan 0.000 0.477 80 K N 3.504 123.846 120.400 -0.095 0.000 2.268 80 K HA 0.215 4.476 4.320 -0.097 0.000 0.276 80 K C -0.162 176.433 176.600 -0.008 0.000 1.080 80 K CA -0.413 55.854 56.287 -0.035 0.000 0.910 80 K CB 0.965 33.471 32.500 0.010 0.000 1.163 80 K HN 0.422 nan 8.250 nan 0.000 0.465 81 V N -0.799 119.090 119.914 -0.041 0.000 3.019 81 V HA 0.579 4.640 4.120 -0.097 0.000 0.317 81 V C -0.450 175.626 176.094 -0.031 0.000 1.094 81 V CA -1.122 61.179 62.300 0.002 0.000 1.000 81 V CB 2.180 33.954 31.823 -0.081 0.000 1.060 81 V HN 0.374 nan 8.190 nan 0.000 0.443 82 K N 2.146 122.536 120.400 -0.015 0.000 2.240 82 K HA 0.627 4.889 4.320 -0.097 0.000 0.271 82 K C -0.629 175.859 176.600 -0.188 0.000 1.018 82 K CA -0.035 56.192 56.287 -0.100 0.000 0.874 82 K CB 1.601 34.079 32.500 -0.037 0.000 1.098 82 K HN 0.851 nan 8.250 nan 0.000 0.458 83 S N 1.028 116.444 115.700 -0.473 0.000 2.503 83 S HA 0.576 4.988 4.470 -0.097 0.000 0.301 83 S C -0.545 173.694 174.600 -0.601 0.000 1.087 83 S CA -0.582 57.259 58.200 -0.598 0.000 1.042 83 S CB 1.636 64.248 63.200 -0.981 0.000 1.043 83 S HN 0.447 nan 8.310 nan 0.000 0.489 84 T N 2.683 117.090 114.554 -0.244 0.000 2.921 84 T HA 0.553 4.845 4.350 -0.097 0.000 0.297 84 T C -0.773 173.884 174.700 -0.072 0.000 1.013 84 T CA -0.370 61.675 62.100 -0.092 0.000 0.990 84 T CB 0.668 69.521 68.868 -0.026 0.000 1.023 84 T HN 0.437 nan 8.240 nan 0.000 0.447 85 I N 3.385 123.902 120.570 -0.087 0.000 2.436 85 I HA 0.557 4.669 4.170 -0.097 0.000 0.289 85 I C 0.362 176.462 176.117 -0.029 0.000 1.010 85 I CA -0.688 60.501 61.300 -0.185 0.000 1.098 85 I CB 2.115 39.717 38.000 -0.663 0.000 1.266 85 I HN 0.726 nan 8.210 nan 0.000 0.434 86 T N 3.194 117.743 114.554 -0.008 0.000 2.901 86 T HA 0.639 4.931 4.350 -0.097 0.000 0.293 86 T C -0.959 173.758 174.700 0.028 0.000 1.084 86 T CA -0.828 61.290 62.100 0.031 0.000 1.008 86 T CB 2.102 70.988 68.868 0.030 0.000 1.170 86 T HN 0.202 nan 8.240 nan 0.000 0.509 87 L N 2.116 123.366 121.223 0.045 0.000 2.272 87 L HA 0.624 4.906 4.340 -0.097 0.000 0.289 87 L C -0.893 176.008 176.870 0.051 0.000 1.032 87 L CA -0.263 54.608 54.840 0.053 0.000 0.810 87 L CB 0.968 43.070 42.059 0.072 0.000 1.205 87 L HN 0.896 nan 8.230 nan 0.000 0.422 88 D N 3.794 124.225 120.400 0.052 0.000 2.461 88 D HA 0.449 5.031 4.640 -0.097 0.000 0.240 88 D C 0.701 177.033 176.300 0.053 0.000 1.094 88 D CA 0.034 54.061 54.000 0.045 0.000 0.868 88 D CB 0.955 41.776 40.800 0.037 0.000 1.062 88 D HN 0.796 nan 8.370 nan 0.000 0.530 89 G N 2.996 111.826 108.800 0.050 0.000 2.357 89 G HA2 0.032 3.934 3.960 -0.097 0.000 0.282 89 G HA3 0.032 3.934 3.960 -0.097 0.000 0.282 89 G C 1.161 176.098 174.900 0.063 0.000 0.910 89 G CA 0.747 45.876 45.100 0.048 0.000 1.267 89 G HN 1.571 nan 8.290 nan 0.000 0.476 90 G N -2.644 106.210 108.800 0.089 0.000 2.234 90 G HA2 -0.092 3.810 3.960 -0.097 0.000 0.260 90 G HA3 -0.092 3.810 3.960 -0.097 0.000 0.260 90 G C 0.437 175.469 174.900 0.220 0.000 0.987 90 G CA 0.548 45.723 45.100 0.125 0.000 0.625 90 G HN 1.699 nan 8.290 nan 0.000 0.532 91 V N 1.945 121.959 119.914 0.167 0.000 2.427 91 V HA 0.575 4.637 4.120 -0.097 0.000 0.286 91 V C 0.829 176.977 176.094 0.089 0.000 1.034 91 V CA -0.746 61.658 62.300 0.173 0.000 0.893 91 V CB 1.734 33.614 31.823 0.095 0.000 0.982 91 V HN 0.304 nan 8.190 nan 0.000 0.452 92 L N 5.314 126.526 121.223 -0.017 0.000 2.313 92 L HA 0.369 4.650 4.340 -0.097 0.000 0.282 92 L C -0.418 176.413 176.870 -0.064 0.000 1.092 92 L CA -0.147 54.610 54.840 -0.138 0.000 0.831 92 L CB 1.221 43.039 42.059 -0.402 0.000 1.159 92 L HN 0.398 nan 8.230 nan 0.000 0.442 93 V N 3.570 123.469 119.914 -0.026 0.000 2.357 93 V HA 0.233 4.295 4.120 -0.097 0.000 0.284 93 V C -0.296 175.816 176.094 0.029 0.000 1.018 93 V CA -0.560 61.745 62.300 0.008 0.000 0.841 93 V CB 1.235 33.069 31.823 0.018 0.000 0.991 93 V HN 0.665 nan 8.190 nan 0.000 0.437 94 H N 4.208 123.226 119.070 -0.087 0.000 2.638 94 H HA 0.664 5.161 4.556 -0.099 0.000 0.317 94 H C -1.316 173.972 175.328 -0.067 0.000 1.006 94 H CA -0.723 55.258 56.048 -0.113 0.000 1.222 94 H CB 1.640 31.320 29.762 -0.137 0.000 1.419 94 H HN 0.482 nan 8.280 nan 0.000 0.489 95 V N 5.969 125.977 119.914 0.157 0.000 2.394 95 V HA 0.179 4.241 4.120 -0.097 0.000 0.282 95 V C -0.252 175.875 176.094 0.055 0.000 1.031 95 V CA -0.552 61.785 62.300 0.062 0.000 0.881 95 V CB 1.498 33.346 31.823 0.040 0.000 0.982 95 V HN 0.826 nan 8.190 nan 0.000 0.451 96 Q N 4.054 123.867 119.800 0.022 0.000 2.316 96 Q HA 0.585 4.867 4.340 -0.097 0.000 0.264 96 Q C -1.071 175.077 176.000 0.247 0.000 0.987 96 Q CA -0.674 55.161 55.803 0.055 0.000 0.852 96 Q CB 2.640 31.344 28.738 -0.056 0.000 1.287 96 Q HN 0.609 nan 8.270 nan 0.000 0.448 97 K N 2.416 122.952 120.400 0.228 0.000 2.345 97 K HA 0.659 4.920 4.320 -0.097 0.000 0.255 97 K C -1.442 175.384 176.600 0.376 0.000 0.934 97 K CA -0.673 55.759 56.287 0.241 0.000 0.801 97 K CB 1.597 34.137 32.500 0.068 0.000 1.137 97 K HN 0.639 nan 8.250 nan 0.000 0.424 98 W N 0.990 122.263 121.300 -0.046 0.000 3.571 98 W HA 0.284 4.887 4.660 -0.096 0.000 0.294 98 W C -1.385 175.113 176.519 -0.034 0.000 1.257 98 W CA -0.802 56.520 57.345 -0.039 0.000 1.206 98 W CB 0.577 30.014 29.460 -0.038 0.000 1.325 98 W HN 0.550 nan 8.180 nan 0.000 0.546 99 D N 2.553 122.883 120.400 -0.116 0.000 2.737 99 D HA -0.136 4.446 4.640 -0.097 0.000 0.233 99 D C 1.446 177.561 176.300 -0.309 0.000 1.155 99 D CA 2.848 56.727 54.000 -0.202 0.000 0.667 99 D CB -1.302 39.391 40.800 -0.178 0.000 1.060 99 D HN 1.790 nan 8.370 nan 0.000 0.427 100 G N -0.850 107.795 108.800 -0.259 0.000 2.155 100 G HA2 -0.373 3.529 3.960 -0.097 0.000 0.257 100 G HA3 -0.373 3.529 3.960 -0.097 0.000 0.257 100 G C 0.335 175.032 174.900 -0.338 0.000 0.983 100 G CA 0.967 45.925 45.100 -0.236 0.000 0.676 100 G HN 0.517 nan 8.290 nan 0.000 0.528 101 K N -0.455 119.592 120.400 -0.589 0.000 2.238 101 K HA 0.760 5.021 4.320 -0.097 0.000 0.239 101 K C -0.540 175.688 176.600 -0.620 0.000 0.987 101 K CA -0.410 55.432 56.287 -0.740 0.000 0.857 101 K CB 2.143 33.862 32.500 -1.302 0.000 1.154 101 K HN 0.183 nan 8.250 nan 0.000 0.439 102 S N 0.130 115.608 115.700 -0.370 0.000 2.536 102 S HA 0.426 4.838 4.470 -0.097 0.000 0.271 102 S C -1.499 173.159 174.600 0.096 0.000 1.134 102 S CA -0.469 57.699 58.200 -0.054 0.000 0.897 102 S CB 1.878 65.056 63.200 -0.036 0.000 1.094 102 S HN 0.561 nan 8.310 nan 0.000 0.473 103 T N 2.073 116.784 114.554 0.261 0.000 2.903 103 T HA 0.737 5.029 4.350 -0.097 0.000 0.299 103 T C -1.363 173.416 174.700 0.132 0.000 1.093 103 T CA -0.206 62.035 62.100 0.235 0.000 1.002 103 T CB 1.746 70.826 68.868 0.352 0.000 1.127 103 T HN 0.583 nan 8.240 nan 0.000 0.488 104 T N 3.809 118.426 114.554 0.106 0.000 2.824 104 T HA 0.612 4.903 4.350 -0.097 0.000 0.282 104 T C -0.591 174.108 174.700 -0.001 0.000 0.993 104 T CA -0.423 61.699 62.100 0.036 0.000 0.967 104 T CB 0.601 69.492 68.868 0.039 0.000 0.960 104 T HN 0.501 nan 8.240 nan 0.000 0.441 105 I N 3.320 123.858 120.570 -0.053 0.000 2.362 105 I HA 0.396 4.508 4.170 -0.097 0.000 0.289 105 I C 0.070 176.173 176.117 -0.023 0.000 0.994 105 I CA -0.752 60.505 61.300 -0.072 0.000 1.158 105 I CB 1.396 39.317 38.000 -0.133 0.000 1.315 105 I HN 0.284 nan 8.210 nan 0.000 0.451 106 K N 6.821 127.203 120.400 -0.029 0.000 2.206 106 K HA 0.642 4.903 4.320 -0.097 0.000 0.264 106 K C -0.736 175.849 176.600 -0.024 0.000 0.967 106 K CA -0.832 55.446 56.287 -0.014 0.000 0.844 106 K CB 2.004 34.504 32.500 0.000 0.000 1.099 106 K HN 0.481 nan 8.250 nan 0.000 0.441 107 R N 2.757 123.238 120.500 -0.033 0.000 2.480 107 R HA 0.305 4.586 4.340 -0.097 0.000 0.306 107 R C -0.701 175.699 176.300 0.167 0.000 0.958 107 R CA -0.846 55.240 56.100 -0.023 0.000 0.861 107 R CB 1.680 31.876 30.300 -0.174 0.000 1.171 107 R HN 0.615 nan 8.270 nan 0.000 0.445 108 K N 1.919 122.444 120.400 0.208 0.000 2.532 108 K HA 0.471 4.733 4.320 -0.097 0.000 0.265 108 K C -0.856 175.752 176.600 0.013 0.000 0.948 108 K CA -1.154 55.267 56.287 0.222 0.000 0.842 108 K CB 2.036 34.596 32.500 0.099 0.000 1.392 108 K HN 0.207 nan 8.250 nan 0.000 0.436 109 R N 1.657 122.055 120.500 -0.170 0.000 2.254 109 R HA 0.275 4.557 4.340 -0.097 0.000 0.318 109 R C -0.735 175.503 176.300 -0.104 0.000 1.031 109 R CA -0.233 55.730 56.100 -0.228 0.000 0.905 109 R CB 0.938 31.018 30.300 -0.365 0.000 1.050 109 R HN 0.721 nan 8.270 nan 0.000 0.456 110 E N 2.716 122.879 120.200 -0.062 0.000 2.265 110 E HA 0.162 4.454 4.350 -0.097 0.000 0.262 110 E C -0.609 175.991 176.600 -0.001 0.000 0.889 110 E CA -0.626 55.760 56.400 -0.024 0.000 0.789 110 E CB 1.545 31.237 29.700 -0.013 0.000 1.221 110 E HN 0.479 nan 8.360 nan 0.000 0.414 111 D N 1.681 122.083 120.400 0.003 0.000 3.452 111 D HA -0.231 4.350 4.640 -0.097 0.000 0.164 111 D C 0.198 176.525 176.300 0.045 0.000 1.074 111 D CA 1.231 55.243 54.000 0.020 0.000 1.069 111 D CB -0.271 40.543 40.800 0.023 0.000 0.527 111 D HN 0.559 nan 8.370 nan 0.000 0.558 112 D N 1.628 122.072 120.400 0.073 0.000 2.325 112 D HA 0.115 4.697 4.640 -0.097 0.000 0.225 112 D C 0.241 176.684 176.300 0.239 0.000 1.096 112 D CA 0.443 54.521 54.000 0.130 0.000 0.844 112 D CB 0.238 41.096 40.800 0.095 0.000 0.925 112 D HN 0.201 nan 8.370 nan 0.000 0.513 113 K N 0.215 120.711 120.400 0.160 0.000 2.185 113 K HA 0.546 4.808 4.320 -0.097 0.000 0.240 113 K C -0.409 176.161 176.600 -0.051 0.000 0.983 113 K CA -0.734 55.648 56.287 0.157 0.000 0.873 113 K CB 2.321 34.874 32.500 0.089 0.000 1.118 113 K HN -0.115 nan 8.250 nan 0.000 0.441 114 L N 2.104 123.184 121.223 -0.237 0.000 2.298 114 L HA 0.394 4.676 4.340 -0.097 0.000 0.284 114 L C -1.409 175.383 176.870 -0.131 0.000 1.013 114 L CA -0.913 53.652 54.840 -0.458 0.000 0.824 114 L CB 1.218 42.546 42.059 -1.218 0.000 1.221 114 L HN 0.308 nan 8.230 nan 0.000 0.418 115 V N 5.685 125.557 119.914 -0.070 0.000 2.427 115 V HA 0.412 4.474 4.120 -0.097 0.000 0.286 115 V C -0.191 175.901 176.094 -0.004 0.000 1.034 115 V CA -0.557 61.740 62.300 -0.004 0.000 0.893 115 V CB 1.789 33.608 31.823 -0.007 0.000 0.982 115 V HN 0.463 nan 8.190 nan 0.000 0.452 116 V N 4.740 124.664 119.914 0.017 0.000 2.409 116 V HA 0.438 4.500 4.120 -0.097 0.000 0.291 116 V C -0.180 175.887 176.094 -0.045 0.000 1.020 116 V CA -0.629 61.663 62.300 -0.014 0.000 0.848 116 V CB 1.615 33.450 31.823 0.020 0.000 0.990 116 V HN 0.918 nan 8.190 nan 0.000 0.430 117 E N 3.401 123.567 120.200 -0.056 0.000 2.145 117 E HA 0.461 4.752 4.350 -0.097 0.000 0.270 117 E C -1.271 175.254 176.600 -0.124 0.000 0.906 117 E CA -0.465 55.891 56.400 -0.074 0.000 0.761 117 E CB 1.679 31.357 29.700 -0.037 0.000 1.116 117 E HN 0.654 nan 8.360 nan 0.000 0.408 118 C N 3.540 122.700 119.300 -0.233 0.000 2.298 118 C HA 0.490 4.891 4.460 -0.097 0.000 0.323 118 C C -0.005 174.809 174.990 -0.295 0.000 1.284 118 C CA -0.768 57.982 59.018 -0.446 0.000 1.577 118 C CB 0.154 27.255 27.740 -1.064 0.000 2.249 118 C HN 0.454 nan 8.230 nan 0.000 0.497 119 V N 5.067 124.987 119.914 0.010 0.000 2.448 119 V HA 0.604 4.666 4.120 -0.097 0.000 0.295 119 V C -0.259 176.035 176.094 0.334 0.000 1.025 119 V CA -0.267 62.135 62.300 0.170 0.000 0.859 119 V CB 1.591 33.465 31.823 0.085 0.000 0.988 119 V HN 0.842 nan 8.190 nan 0.000 0.431 120 M N 5.775 125.577 119.600 0.337 0.000 2.106 120 M HA 0.528 4.949 4.480 -0.097 0.000 0.288 120 M C -0.045 176.310 176.300 0.092 0.000 0.941 120 M CA -0.205 55.205 55.300 0.182 0.000 0.934 120 M CB 0.529 33.143 32.600 0.023 0.000 1.551 120 M HN 0.683 nan 8.290 nan 0.000 0.437 121 K N 2.346 122.778 120.400 0.054 0.000 1.673 121 K HA -0.268 3.994 4.320 -0.097 0.000 0.127 121 K C 0.821 177.445 176.600 0.040 0.000 1.035 121 K CA 1.970 58.273 56.287 0.027 0.000 0.314 121 K CB -1.670 30.831 32.500 0.000 0.000 0.670 121 K HN 0.946 nan 8.250 nan 0.000 0.842 122 G N 0.513 109.332 108.800 0.033 0.000 2.985 122 G HA2 0.312 4.213 3.960 -0.097 0.000 0.209 122 G HA3 0.312 4.213 3.960 -0.097 0.000 0.209 122 G C -0.243 174.688 174.900 0.051 0.000 1.165 122 G CA 0.208 45.328 45.100 0.035 0.000 0.776 122 G HN 0.127 nan 8.290 nan 0.000 0.541 123 V N 1.112 121.073 119.914 0.078 0.000 2.417 123 V HA 0.487 4.548 4.120 -0.097 0.000 0.291 123 V C -0.270 175.920 176.094 0.159 0.000 1.024 123 V CA -0.443 61.921 62.300 0.107 0.000 0.861 123 V CB 1.597 33.485 31.823 0.108 0.000 0.985 123 V HN 0.057 nan 8.190 nan 0.000 0.436 124 T N 3.386 118.009 114.554 0.115 0.000 2.807 124 T HA 0.478 4.770 4.350 -0.097 0.000 0.279 124 T C -0.274 174.466 174.700 0.067 0.000 0.993 124 T CA -0.388 61.760 62.100 0.080 0.000 0.970 124 T CB 1.620 70.512 68.868 0.040 0.000 0.950 124 T HN 0.665 nan 8.240 nan 0.000 0.441 125 S N 2.003 117.706 115.700 0.005 0.000 2.482 125 S HA 0.675 5.086 4.470 -0.097 0.000 0.303 125 S C -0.595 173.976 174.600 -0.047 0.000 1.091 125 S CA -0.532 57.679 58.200 0.019 0.000 1.057 125 S CB 0.924 64.190 63.200 0.110 0.000 1.031 125 S HN 0.627 nan 8.310 nan 0.000 0.485 126 T N 4.780 119.317 114.554 -0.028 0.000 2.792 126 T HA 0.516 4.808 4.350 -0.097 0.000 0.280 126 T C -0.604 174.049 174.700 -0.078 0.000 0.990 126 T CA -0.567 61.504 62.100 -0.048 0.000 0.960 126 T CB 0.854 69.707 68.868 -0.026 0.000 0.939 126 T HN 0.592 nan 8.240 nan 0.000 0.439 127 R N 1.917 122.360 120.500 -0.095 0.000 2.480 127 R HA 0.677 4.958 4.340 -0.097 0.000 0.306 127 R C -1.214 175.043 176.300 -0.071 0.000 0.958 127 R CA -0.687 55.325 56.100 -0.147 0.000 0.861 127 R CB 1.915 32.088 30.300 -0.211 0.000 1.171 127 R HN 0.372 nan 8.270 nan 0.000 0.445 128 V N 4.235 124.066 119.914 -0.138 0.000 2.459 128 V HA 0.425 4.487 4.120 -0.097 0.000 0.295 128 V C -0.971 175.053 176.094 -0.116 0.000 1.029 128 V CA -0.775 61.497 62.300 -0.047 0.000 0.874 128 V CB 1.215 33.018 31.823 -0.033 0.000 0.985 128 V HN 0.595 nan 8.190 nan 0.000 0.438 129 Y N 2.193 122.486 120.300 -0.011 0.000 2.468 129 Y HA 0.620 5.101 4.550 -0.116 0.000 0.342 129 Y C 0.400 176.436 175.900 0.225 0.000 1.021 129 Y CA -0.772 57.383 58.100 0.092 0.000 1.079 129 Y CB 1.837 40.349 38.460 0.085 0.000 1.226 129 Y HN 0.604 nan 8.280 nan 0.000 0.460 130 E N 1.381 121.845 120.200 0.440 0.000 2.320 130 E HA 0.479 4.770 4.350 -0.097 0.000 0.264 130 E C -0.816 176.014 176.600 0.383 0.000 0.923 130 E CA -1.315 55.335 56.400 0.417 0.000 0.796 130 E CB 1.465 31.279 29.700 0.191 0.000 1.262 130 E HN 0.406 nan 8.360 nan 0.000 0.428 131 R N 0.823 121.375 120.500 0.086 0.000 2.570 131 R HA 0.187 4.469 4.340 -0.097 0.000 0.277 131 R C 0.024 176.249 176.300 -0.124 0.000 1.039 131 R CA -0.031 55.887 56.100 -0.302 0.000 1.065 131 R CB 0.462 30.526 30.300 -0.393 0.000 0.964 131 R HN 0.500 nan 8.270 nan 0.000 0.428 132 A N 0.000 122.729 122.820 -0.152 0.000 2.254 132 A HA 0.000 4.262 4.320 -0.097 0.000 0.244 132 A CA 0.000 51.999 52.037 -0.063 0.000 0.836 132 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 132 A HN 0.000 nan 8.150 nan 0.000 0.486