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 3gkw_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQSPSS LSASVGDRVT ITcRSSSNGN TYLDWYQQTP GKAPKLLIYK DATA SEQUENCE VSNRFSGVPS RFSGSGSGTD FTFTISSLQP EDIATYYcFQ YSHVPWTFGQ DATA SEQUENCE GTKLQITREV AAPSVFIFPP SDEQLKSGTA SVVcLLNNFY PREAKVQWXX DATA SEQUENCE XXXXQSGNSQ ESVTEQDSKD STYSLSSTLT LSKADYXXXX XXXcEVTHQG DATA SEQUENCE LSSPVTK 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 1 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.327 176.300 0.044 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.822 40.800 0.036 0.000 0.688 2 I N 1.355 121.960 120.570 0.059 0.000 2.618 2 I HA 0.033 4.237 4.170 0.057 0.000 0.284 2 I C 0.845 177.002 176.117 0.066 0.000 1.146 2 I CA 0.505 61.843 61.300 0.063 0.000 1.425 2 I CB 0.458 38.503 38.000 0.075 0.000 1.383 2 I HN 0.130 nan 8.210 nan 0.000 0.562 3 Q N 5.805 125.644 119.800 0.066 0.000 2.282 3 Q HA 0.532 4.906 4.340 0.057 0.000 0.260 3 Q C -1.094 174.954 176.000 0.079 0.000 0.964 3 Q CA -0.908 54.939 55.803 0.074 0.000 0.880 3 Q CB 1.579 30.359 28.738 0.069 0.000 1.286 3 Q HN 0.464 nan 8.270 nan 0.000 0.445 4 M N 2.723 122.375 119.600 0.087 0.000 2.043 4 M HA 0.271 4.785 4.480 0.057 0.000 0.322 4 M C -0.936 175.432 176.300 0.114 0.000 0.962 4 M CA -0.390 54.965 55.300 0.090 0.000 0.927 4 M CB 1.033 33.670 32.600 0.063 0.000 1.466 4 M HN 0.435 nan 8.290 nan 0.000 0.412 5 T N 3.059 117.685 114.554 0.119 0.000 2.727 5 T HA 0.330 4.714 4.350 0.057 0.000 0.298 5 T C 0.124 174.915 174.700 0.151 0.000 0.942 5 T CA -0.284 61.890 62.100 0.124 0.000 0.997 5 T CB 0.808 69.739 68.868 0.105 0.000 0.917 5 T HN 0.559 nan 8.240 nan 0.000 0.487 6 Q N 2.476 122.374 119.800 0.163 0.000 2.245 6 Q HA 0.607 4.981 4.340 0.057 0.000 0.256 6 Q C -0.799 175.307 176.000 0.177 0.000 0.942 6 Q CA -0.558 55.368 55.803 0.205 0.000 0.896 6 Q CB 1.079 29.949 28.738 0.220 0.000 1.272 6 Q HN 0.624 nan 8.270 nan 0.000 0.442 7 S N 3.944 119.759 115.700 0.192 0.000 2.543 7 S HA 0.605 5.109 4.470 0.057 0.000 0.271 7 S C -2.835 171.845 174.600 0.133 0.000 1.148 7 S CA -1.298 56.986 58.200 0.140 0.000 0.914 7 S CB 1.587 64.856 63.200 0.116 0.000 1.096 7 S HN 0.582 nan 8.310 nan 0.000 0.471 8 P HA 0.241 nan 4.420 nan 0.000 0.274 8 P C 0.513 177.868 177.300 0.093 0.000 1.237 8 P CA -0.416 62.736 63.100 0.088 0.000 0.793 8 P CB 0.738 32.479 31.700 0.069 0.000 0.977 9 S N -0.383 115.366 115.700 0.081 0.000 2.489 9 S HA 0.061 4.565 4.470 0.057 0.000 0.228 9 S C 0.736 175.374 174.600 0.063 0.000 0.995 9 S CA 0.275 58.519 58.200 0.073 0.000 0.934 9 S CB -0.661 62.581 63.200 0.070 0.000 0.771 9 S HN 0.719 nan 8.310 nan 0.000 0.522 10 S N 1.104 116.843 115.700 0.066 0.000 2.552 10 S HA 0.729 5.233 4.470 0.057 0.000 0.272 10 S C -1.237 173.405 174.600 0.069 0.000 1.150 10 S CA -1.011 57.230 58.200 0.069 0.000 0.849 10 S CB 1.894 65.132 63.200 0.065 0.000 1.113 10 S HN 0.800 nan 8.310 nan 0.000 0.458 11 L N -1.108 120.159 121.223 0.075 0.000 2.671 11 L HA 0.847 5.221 4.340 0.057 0.000 0.259 11 L C -1.679 175.237 176.870 0.077 0.000 1.021 11 L CA -0.538 54.343 54.840 0.068 0.000 0.871 11 L CB 1.177 43.269 42.059 0.056 0.000 1.472 11 L HN 0.757 nan 8.230 nan 0.000 0.410 12 S N 0.901 116.643 115.700 0.071 0.000 2.478 12 S HA 0.969 5.473 4.470 0.057 0.000 0.312 12 S C -0.257 174.379 174.600 0.059 0.000 1.094 12 S CA -0.112 58.136 58.200 0.081 0.000 1.081 12 S CB 1.522 64.779 63.200 0.095 0.000 1.007 12 S HN 1.111 nan 8.310 nan 0.000 0.475 13 A N 2.312 125.164 122.820 0.053 0.000 2.594 13 A HA 0.865 5.219 4.320 0.057 0.000 0.291 13 A C -0.553 177.040 177.584 0.015 0.000 1.105 13 A CA -0.669 51.384 52.037 0.027 0.000 0.694 13 A CB 1.459 20.466 19.000 0.012 0.000 1.291 13 A HN 0.577 nan 8.150 nan 0.000 0.410 14 S N -0.476 115.221 115.700 -0.005 0.000 2.651 14 S HA 0.529 5.033 4.470 0.057 0.000 0.291 14 S C 0.071 174.651 174.600 -0.033 0.000 1.141 14 S CA -0.487 57.698 58.200 -0.025 0.000 1.027 14 S CB 1.397 64.582 63.200 -0.026 0.000 1.043 14 S HN 0.830 nan 8.310 nan 0.000 0.530 15 V N 2.588 122.476 119.914 -0.044 0.000 2.681 15 V HA 0.227 4.381 4.120 0.057 0.000 0.306 15 V C 1.589 177.655 176.094 -0.046 0.000 1.077 15 V CA 1.773 64.046 62.300 -0.045 0.000 1.224 15 V CB -0.394 31.400 31.823 -0.048 0.000 0.879 15 V HN 1.296 nan 8.190 nan 0.000 0.494 16 G N 3.675 112.442 108.800 -0.054 0.000 2.284 16 G HA2 -0.195 3.799 3.960 0.057 0.000 0.230 16 G HA3 -0.195 3.799 3.960 0.057 0.000 0.230 16 G C -0.018 174.845 174.900 -0.062 0.000 1.021 16 G CA 0.066 45.132 45.100 -0.057 0.000 0.619 16 G HN 0.680 nan 8.290 nan 0.000 0.510 17 D N 0.723 121.089 120.400 -0.056 0.000 2.362 17 D HA 0.445 5.120 4.640 0.057 0.000 0.242 17 D C 0.913 177.165 176.300 -0.081 0.000 1.132 17 D CA -0.194 53.772 54.000 -0.057 0.000 0.907 17 D CB 0.722 41.498 40.800 -0.041 0.000 1.195 17 D HN 0.535 nan 8.370 nan 0.000 0.429 18 R N 0.663 121.112 120.500 -0.084 0.000 2.438 18 R HA 0.337 4.711 4.340 0.057 0.000 0.287 18 R C -1.113 175.125 176.300 -0.102 0.000 1.077 18 R CA -0.310 55.724 56.100 -0.110 0.000 1.034 18 R CB 0.422 30.660 30.300 -0.102 0.000 0.993 18 R HN 0.146 nan 8.270 nan 0.000 0.459 19 V N 3.498 123.330 119.914 -0.136 0.000 2.555 19 V HA 0.393 4.547 4.120 0.057 0.000 0.302 19 V C -0.451 175.553 176.094 -0.151 0.000 1.038 19 V CA -0.638 61.591 62.300 -0.118 0.000 0.887 19 V CB 2.133 33.889 31.823 -0.111 0.000 0.991 19 V HN 0.855 nan 8.190 nan 0.000 0.434 20 T N 5.970 120.465 114.554 -0.098 0.000 2.906 20 T HA 0.646 5.030 4.350 0.057 0.000 0.302 20 T C -0.553 174.124 174.700 -0.037 0.000 1.002 20 T CA -0.097 61.946 62.100 -0.096 0.000 0.988 20 T CB 0.685 69.510 68.868 -0.071 0.000 0.972 20 T HN 0.397 nan 8.240 nan 0.000 0.447 21 I N 3.233 123.782 120.570 -0.036 0.000 2.474 21 I HA 0.557 4.761 4.170 0.057 0.000 0.294 21 I C 0.531 176.703 176.117 0.092 0.000 1.005 21 I CA -0.794 60.531 61.300 0.042 0.000 1.113 21 I CB 2.223 40.254 38.000 0.052 0.000 1.289 21 I HN 0.578 nan 8.210 nan 0.000 0.436 22 T N 1.890 116.575 114.554 0.217 0.000 2.887 22 T HA 0.590 4.974 4.350 0.057 0.000 0.288 22 T C -0.868 174.110 174.700 0.464 0.000 1.021 22 T CA -0.615 61.680 62.100 0.326 0.000 1.000 22 T CB 1.445 70.432 68.868 0.199 0.000 1.034 22 T HN 0.574 nan 8.240 nan 0.000 0.467 23 c N 3.647 122.581 118.600 0.557 0.000 2.340 23 c HA 0.696 5.300 4.570 0.057 0.000 0.323 23 c C -0.058 174.238 174.090 0.343 0.000 1.260 23 c CA -0.939 55.618 56.329 0.379 0.000 1.464 23 c CB 0.360 42.990 42.510 0.199 0.000 2.156 23 c HN 0.803 nan 8.230 nan 0.000 0.476 24 R N 2.464 123.104 120.500 0.234 0.000 2.255 24 R HA 0.445 4.819 4.340 0.057 0.000 0.326 24 R C 0.063 176.469 176.300 0.177 0.000 0.986 24 R CA -0.015 56.202 56.100 0.193 0.000 0.847 24 R CB 1.547 31.922 30.300 0.125 0.000 1.111 24 R HN 0.874 nan 8.270 nan 0.000 0.452 25 S N 0.215 116.040 115.700 0.209 0.000 2.562 25 S HA 0.092 4.596 4.470 0.057 0.000 0.275 25 S C 1.200 175.868 174.600 0.113 0.000 1.281 25 S CA -0.492 57.800 58.200 0.155 0.000 1.045 25 S CB 1.492 64.801 63.200 0.182 0.000 0.962 25 S HN 0.576 nan 8.310 nan 0.000 0.503 26 S N 1.639 117.391 115.700 0.087 0.000 2.447 26 S HA -0.067 4.437 4.470 0.057 0.000 0.233 26 S C 1.350 175.986 174.600 0.058 0.000 1.006 26 S CA 0.780 59.020 58.200 0.066 0.000 0.957 26 S CB -0.636 62.597 63.200 0.056 0.000 0.773 26 S HN 1.199 nan 8.310 nan 0.000 0.507 27 S N 1.002 116.754 115.700 0.086 0.000 2.612 27 S HA 0.080 4.584 4.470 0.057 0.000 0.278 27 S C 0.997 175.623 174.600 0.043 0.000 1.082 27 S CA 0.107 58.344 58.200 0.063 0.000 1.185 27 S CB -0.821 62.419 63.200 0.067 0.000 1.077 27 S HN 0.542 nan 8.310 nan 0.000 0.585 28 N N 2.364 121.093 118.700 0.048 0.000 2.449 28 N HA 0.276 5.050 4.740 0.057 0.000 0.191 28 N C 1.331 176.846 175.510 0.010 0.000 1.161 28 N CA 0.962 54.035 53.050 0.038 0.000 0.863 28 N CB -0.474 38.051 38.487 0.064 0.000 0.980 28 N HN 0.835 nan 8.380 nan 0.000 0.458 29 G N -0.978 107.818 108.800 -0.008 0.000 2.179 29 G HA2 -0.287 3.707 3.960 0.057 0.000 0.260 29 G HA3 -0.287 3.707 3.960 0.057 0.000 0.260 29 G C -0.220 174.625 174.900 -0.093 0.000 0.977 29 G CA 0.046 45.126 45.100 -0.034 0.000 0.641 29 G HN 0.523 nan 8.290 nan 0.000 0.533 30 N N 0.125 118.724 118.700 -0.169 0.000 2.472 30 N HA 0.566 5.340 4.740 0.057 0.000 0.289 30 N C -0.851 174.330 175.510 -0.548 0.000 1.156 30 N CA 0.107 52.929 53.050 -0.379 0.000 0.940 30 N CB 1.254 39.411 38.487 -0.551 0.000 1.200 30 N HN 0.076 nan 8.380 nan 0.000 0.511 31 T N 1.790 115.958 114.554 -0.643 0.000 2.833 31 T HA 0.258 4.642 4.350 0.057 0.000 0.297 31 T C -0.550 173.666 174.700 -0.806 0.000 1.015 31 T CA -0.379 61.379 62.100 -0.569 0.000 0.963 31 T CB -0.037 68.668 68.868 -0.271 0.000 0.955 31 T HN 0.281 nan 8.240 nan 0.000 0.449 32 Y N 3.480 123.426 120.300 -0.590 0.000 2.667 32 Y HA 0.460 5.043 4.550 0.056 0.000 0.340 32 Y C 0.038 175.423 175.900 -0.858 0.000 1.303 32 Y CA -0.807 56.687 58.100 -1.011 0.000 1.769 32 Y CB -0.053 37.409 38.460 -1.664 0.000 1.804 32 Y HN 0.411 nan 8.280 nan 0.000 0.451 33 L N 2.482 123.452 121.223 -0.422 0.000 2.372 33 L HA 0.550 4.924 4.340 0.057 0.000 0.274 33 L C -1.204 175.585 176.870 -0.135 0.000 0.988 33 L CA -0.414 54.203 54.840 -0.372 0.000 0.833 33 L CB 0.888 42.537 42.059 -0.683 0.000 1.236 33 L HN 0.217 nan 8.230 nan 0.000 0.410 34 D N 3.105 123.495 120.400 -0.016 0.000 2.326 34 D HA 0.501 5.175 4.640 0.057 0.000 0.248 34 D C -1.511 174.707 176.300 -0.137 0.000 1.001 34 D CA 0.285 54.312 54.000 0.046 0.000 0.961 34 D CB 1.225 42.116 40.800 0.152 0.000 1.183 34 D HN 0.371 nan 8.370 nan 0.000 0.502 35 W N 0.516 121.807 121.300 -0.015 0.000 2.683 35 W HA 0.430 5.121 4.660 0.052 0.000 0.329 35 W C -0.907 175.478 176.519 -0.224 0.000 1.037 35 W CA -0.719 56.594 57.345 -0.054 0.000 1.232 35 W CB 1.031 30.431 29.460 -0.098 0.000 1.390 35 W HN 0.193 nan 8.180 nan 0.000 0.465 36 Y N 1.631 122.069 120.300 0.230 0.000 2.468 36 Y HA 0.396 4.978 4.550 0.054 0.000 0.342 36 Y C 0.017 175.961 175.900 0.074 0.000 1.021 36 Y CA -1.050 57.126 58.100 0.127 0.000 1.079 36 Y CB 2.327 40.859 38.460 0.120 0.000 1.226 36 Y HN 0.251 nan 8.280 nan 0.000 0.460 37 Q N 2.993 122.875 119.800 0.136 0.000 2.325 37 Q HA 0.291 4.665 4.340 0.057 0.000 0.270 37 Q C -1.539 174.401 176.000 -0.100 0.000 1.020 37 Q CA -0.745 54.960 55.803 -0.164 0.000 0.785 37 Q CB 1.581 30.195 28.738 -0.206 0.000 1.259 37 Q HN 0.718 nan 8.270 nan 0.000 0.452 38 Q N 3.082 122.790 119.800 -0.152 0.000 2.508 38 Q HA 0.285 4.659 4.340 0.057 0.000 0.247 38 Q C -0.918 175.019 176.000 -0.105 0.000 1.047 38 Q CA -0.213 55.554 55.803 -0.060 0.000 0.783 38 Q CB 1.389 30.165 28.738 0.063 0.000 1.172 38 Q HN 0.644 nan 8.270 nan 0.000 0.515 39 T N 4.108 118.607 114.554 -0.091 0.000 2.802 39 T HA 0.231 4.615 4.350 0.057 0.000 0.305 39 T C -2.304 172.372 174.700 -0.040 0.000 1.053 39 T CA -0.707 61.354 62.100 -0.064 0.000 1.058 39 T CB 0.507 69.354 68.868 -0.035 0.000 0.988 39 T HN 0.467 nan 8.240 nan 0.000 0.539 40 P HA 0.364 nan 4.420 nan 0.000 0.288 40 P C -0.720 176.570 177.300 -0.017 0.000 1.267 40 P CA -0.525 62.564 63.100 -0.018 0.000 0.815 40 P CB 0.909 32.603 31.700 -0.010 0.000 0.989 41 G N 2.754 111.543 108.800 -0.018 0.000 2.655 41 G HA2 0.468 4.463 3.960 0.057 0.000 0.334 41 G HA3 0.468 4.463 3.960 0.057 0.000 0.334 41 G C -0.341 174.541 174.900 -0.030 0.000 1.099 41 G CA -0.404 44.682 45.100 -0.023 0.000 1.075 41 G HN 0.332 nan 8.290 nan 0.000 0.463 42 K N 0.795 121.173 120.400 -0.036 0.000 2.197 42 K HA 0.772 5.126 4.320 0.057 0.000 0.247 42 K C 0.006 176.570 176.600 -0.060 0.000 1.077 42 K CA -0.894 55.368 56.287 -0.041 0.000 0.882 42 K CB 1.800 34.282 32.500 -0.030 0.000 1.396 42 K HN 0.466 nan 8.250 nan 0.000 0.482 43 A N 1.647 124.430 122.820 -0.062 0.000 2.425 43 A HA 0.363 4.717 4.320 0.057 0.000 0.249 43 A C -2.327 175.211 177.584 -0.076 0.000 1.084 43 A CA -1.047 50.938 52.037 -0.087 0.000 0.781 43 A CB -0.546 18.408 19.000 -0.077 0.000 1.019 43 A HN 0.300 nan 8.150 nan 0.000 0.490 44 P HA 0.208 nan 4.420 nan 0.000 0.266 44 P C -0.852 176.482 177.300 0.057 0.000 1.195 44 P CA 0.284 63.350 63.100 -0.057 0.000 0.768 44 P CB 0.390 31.943 31.700 -0.246 0.000 0.838 45 K N 2.128 122.616 120.400 0.146 0.000 2.259 45 K HA 0.599 4.953 4.320 0.057 0.000 0.249 45 K C -0.759 175.904 176.600 0.106 0.000 0.942 45 K CA -1.221 55.146 56.287 0.134 0.000 0.816 45 K CB 1.176 33.702 32.500 0.043 0.000 1.155 45 K HN 0.150 nan 8.250 nan 0.000 0.428 46 L N 3.035 124.174 121.223 -0.141 0.000 2.416 46 L HA 0.148 4.522 4.340 0.057 0.000 0.272 46 L C -0.129 176.613 176.870 -0.214 0.000 1.161 46 L CA 0.375 54.881 54.840 -0.556 0.000 0.845 46 L CB 0.203 41.859 42.059 -0.671 0.000 1.119 46 L HN 0.835 nan 8.230 nan 0.000 0.464 47 L N 4.394 125.530 121.223 -0.144 0.000 2.586 47 L HA 0.340 4.714 4.340 0.057 0.000 0.204 47 L C -0.382 176.621 176.870 0.221 0.000 1.053 47 L CA -0.057 54.814 54.840 0.052 0.000 0.856 47 L CB 0.297 42.350 42.059 -0.009 0.000 1.192 47 L HN 0.424 nan 8.230 nan 0.000 0.484 48 I N -0.403 120.310 120.570 0.238 0.000 2.686 48 I HA 0.317 4.521 4.170 0.057 0.000 0.295 48 I C -0.966 175.332 176.117 0.303 0.000 1.114 48 I CA -1.138 60.350 61.300 0.314 0.000 1.038 48 I CB 1.901 40.164 38.000 0.438 0.000 1.238 48 I HN 0.006 nan 8.210 nan 0.000 0.420 49 Y N 2.478 122.868 120.300 0.151 0.000 2.545 49 Y HA 0.620 5.204 4.550 0.056 0.000 0.348 49 Y C 0.020 175.982 175.900 0.103 0.000 1.002 49 Y CA -1.613 56.553 58.100 0.109 0.000 1.039 49 Y CB 1.509 40.023 38.460 0.090 0.000 1.271 49 Y HN 0.522 nan 8.280 nan 0.000 0.467 50 K N 2.810 123.301 120.400 0.151 0.000 3.156 50 K HA -0.242 4.112 4.320 0.057 0.000 0.266 50 K C 0.240 176.784 176.600 -0.092 0.000 0.966 50 K CA 0.879 57.129 56.287 -0.061 0.000 0.719 50 K CB -1.615 30.840 32.500 -0.075 0.000 1.333 50 K HN 0.956 nan 8.250 nan 0.000 0.468 51 V N -3.412 116.498 119.914 -0.007 0.000 0.500 51 V HA -0.440 3.714 4.120 0.057 0.000 0.092 51 V C 1.286 177.477 176.094 0.162 0.000 2.319 51 V CA 2.565 64.932 62.300 0.111 0.000 3.608 51 V CB -1.380 30.501 31.823 0.097 0.000 0.893 51 V HN 0.773 nan 8.190 nan 0.000 0.936 52 S N -1.293 114.421 115.700 0.023 0.000 2.733 52 S HA 0.271 4.775 4.470 0.057 0.000 0.247 52 S C 0.171 174.719 174.600 -0.086 0.000 1.043 52 S CA 0.027 58.230 58.200 0.004 0.000 1.066 52 S CB 0.125 63.325 63.200 -0.000 0.000 1.045 52 S HN 0.694 nan 8.310 nan 0.000 0.586 53 N N 2.825 121.367 118.700 -0.264 0.000 2.458 53 N HA 0.175 4.949 4.740 0.057 0.000 0.270 53 N C -0.636 174.758 175.510 -0.193 0.000 1.102 53 N CA -0.097 52.689 53.050 -0.440 0.000 0.967 53 N CB 0.978 38.710 38.487 -1.258 0.000 1.078 53 N HN 0.301 nan 8.380 nan 0.000 0.471 54 R N 2.642 123.136 120.500 -0.009 0.000 2.216 54 R HA 0.111 4.486 4.340 0.057 0.000 0.332 54 R C -0.318 176.139 176.300 0.261 0.000 1.056 54 R CA -0.502 55.681 56.100 0.139 0.000 0.901 54 R CB 0.255 30.621 30.300 0.109 0.000 1.039 54 R HN 0.382 nan 8.270 nan 0.000 0.456 55 F N 3.174 123.272 119.950 0.246 0.000 2.563 55 F HA -0.027 4.534 4.527 0.056 0.000 0.363 55 F C 0.633 176.530 175.800 0.162 0.000 1.123 55 F CA 0.488 58.654 58.000 0.276 0.000 1.307 55 F CB 0.790 39.898 39.000 0.180 0.000 1.115 55 F HN 0.463 nan 8.300 nan 0.000 0.592 56 S N 4.102 119.302 115.700 -0.833 0.000 2.593 56 S HA 0.308 4.812 4.470 0.057 0.000 0.300 56 S C 1.192 175.508 174.600 -0.474 0.000 1.267 56 S CA 0.806 58.616 58.200 -0.650 0.000 1.065 56 S CB -0.449 62.326 63.200 -0.709 0.000 0.807 56 S HN 1.847 nan 8.310 nan 0.000 0.499 57 G N 2.838 111.531 108.800 -0.177 0.000 2.234 57 G HA2 -0.251 3.743 3.960 0.057 0.000 0.260 57 G HA3 -0.251 3.743 3.960 0.057 0.000 0.260 57 G C 0.215 175.145 174.900 0.051 0.000 0.987 57 G CA 0.134 45.204 45.100 -0.051 0.000 0.625 57 G HN 1.143 nan 8.290 nan 0.000 0.532 58 V N 3.056 123.025 119.914 0.091 0.000 2.572 58 V HA 0.388 4.542 4.120 0.057 0.000 0.291 58 V C -1.056 175.169 176.094 0.218 0.000 1.039 58 V CA -0.918 61.499 62.300 0.196 0.000 1.055 58 V CB 1.039 33.003 31.823 0.236 0.000 0.969 58 V HN 0.215 nan 8.190 nan 0.000 0.482 59 P HA 0.093 nan 4.420 nan 0.000 0.269 59 P C 0.754 178.148 177.300 0.157 0.000 1.215 59 P CA -0.108 63.112 63.100 0.199 0.000 0.780 59 P CB 0.453 32.271 31.700 0.197 0.000 0.898 60 S N 2.026 117.748 115.700 0.036 0.000 2.515 60 S HA -0.155 4.349 4.470 0.057 0.000 0.231 60 S C 1.419 175.966 174.600 -0.088 0.000 0.987 60 S CA 0.350 58.549 58.200 -0.003 0.000 0.936 60 S CB -0.711 62.476 63.200 -0.021 0.000 0.766 60 S HN 0.568 nan 8.310 nan 0.000 0.528 61 R N -0.095 120.274 120.500 -0.219 0.000 2.316 61 R HA 0.174 4.548 4.340 0.057 0.000 0.202 61 R C -0.557 175.433 176.300 -0.517 0.000 1.029 61 R CA 0.199 56.068 56.100 -0.385 0.000 1.018 61 R CB -0.503 29.511 30.300 -0.477 0.000 0.888 61 R HN 0.375 nan 8.270 nan 0.000 0.471 62 F N 1.564 121.436 119.950 -0.131 0.000 2.399 62 F HA 0.434 4.993 4.527 0.052 0.000 0.334 62 F C 0.530 176.201 175.800 -0.216 0.000 1.097 62 F CA -0.407 57.455 58.000 -0.230 0.000 1.076 62 F CB 1.754 40.748 39.000 -0.011 0.000 1.162 62 F HN 0.128 nan 8.300 nan 0.000 0.495 63 S N 0.463 116.054 115.700 -0.181 0.000 2.595 63 S HA 0.873 5.377 4.470 0.057 0.000 0.270 63 S C -0.955 173.534 174.600 -0.184 0.000 1.145 63 S CA -0.724 57.410 58.200 -0.111 0.000 0.825 63 S CB 1.469 64.600 63.200 -0.114 0.000 1.107 63 S HN 1.063 nan 8.310 nan 0.000 0.461 64 G N 0.040 108.824 108.800 -0.028 0.000 2.612 64 G HA2 0.799 4.793 3.960 0.057 0.000 0.298 64 G HA3 0.799 4.793 3.960 0.057 0.000 0.298 64 G C -0.794 174.164 174.900 0.096 0.000 1.336 64 G CA -0.271 44.858 45.100 0.049 0.000 0.953 64 G HN 1.629 nan 8.290 nan 0.000 0.482 65 S N -1.039 114.750 115.700 0.148 0.000 2.757 65 S HA 0.982 5.486 4.470 0.057 0.000 0.285 65 S C 0.074 174.809 174.600 0.225 0.000 1.196 65 S CA -0.147 58.145 58.200 0.152 0.000 0.856 65 S CB 1.441 64.675 63.200 0.057 0.000 1.212 65 S HN 2.586 nan 8.310 nan 0.000 0.516 66 G N -0.221 108.652 108.800 0.122 0.000 2.343 66 G HA2 0.489 4.483 3.960 0.057 0.000 0.465 66 G HA3 0.489 4.483 3.960 0.057 0.000 0.465 66 G C -0.651 174.204 174.900 -0.075 0.000 1.282 66 G CA 0.363 45.443 45.100 -0.033 0.000 0.996 66 G HN 2.349 nan 8.290 nan 0.000 0.521 67 S N -2.221 113.196 115.700 -0.472 0.000 2.656 67 S HA 0.822 5.326 4.470 0.057 0.000 0.265 67 S C 1.320 175.672 174.600 -0.414 0.000 1.110 67 S CA 0.699 58.758 58.200 -0.235 0.000 0.821 67 S CB 0.951 64.123 63.200 -0.048 0.000 1.099 67 S HN 3.079 nan 8.310 nan 0.000 0.471 68 G N 1.588 110.340 108.800 -0.081 0.000 2.793 68 G HA2 -0.375 3.619 3.960 0.057 0.000 0.334 68 G HA3 -0.375 3.619 3.960 0.057 0.000 0.334 68 G C 0.927 175.836 174.900 0.015 0.000 1.186 68 G CA 2.036 47.121 45.100 -0.026 0.000 0.960 68 G HN 2.371 nan 8.290 nan 0.000 0.562 69 T N -2.425 112.059 114.554 -0.116 0.000 3.085 69 T HA 0.463 4.847 4.350 0.057 0.000 0.264 69 T C 0.010 174.619 174.700 -0.152 0.000 1.019 69 T CA 1.079 63.188 62.100 0.016 0.000 0.910 69 T CB 0.744 69.630 68.868 0.031 0.000 1.059 69 T HN 0.588 nan 8.240 nan 0.000 0.542 70 D N 0.540 120.541 120.400 -0.664 0.000 2.505 70 D HA 0.502 5.177 4.640 0.057 0.000 0.250 70 D C -1.553 174.316 176.300 -0.719 0.000 1.164 70 D CA -0.757 52.967 54.000 -0.460 0.000 0.870 70 D CB 0.669 41.315 40.800 -0.257 0.000 1.160 70 D HN 0.155 nan 8.370 nan 0.000 0.549 71 F N 0.985 121.034 119.950 0.165 0.000 2.565 71 F HA 0.513 5.072 4.527 0.054 0.000 0.313 71 F C 0.533 176.539 175.800 0.344 0.000 1.091 71 F CA -0.626 57.529 58.000 0.257 0.000 0.915 71 F CB 2.556 41.735 39.000 0.299 0.000 1.208 71 F HN -0.056 nan 8.300 nan 0.000 0.453 72 T N 2.570 117.386 114.554 0.435 0.000 2.893 72 T HA 0.523 4.907 4.350 0.057 0.000 0.291 72 T C -1.806 172.857 174.700 -0.062 0.000 1.028 72 T CA -0.536 61.676 62.100 0.186 0.000 0.995 72 T CB 1.539 70.438 68.868 0.052 0.000 1.051 72 T HN 0.398 nan 8.240 nan 0.000 0.470 73 F N 2.241 121.809 119.950 -0.637 0.000 2.493 73 F HA 0.627 5.185 4.527 0.052 0.000 0.329 73 F C -0.591 174.915 175.800 -0.491 0.000 1.126 73 F CA -0.324 57.111 58.000 -0.941 0.000 0.937 73 F CB 1.518 39.337 39.000 -1.970 0.000 1.146 73 F HN 0.451 nan 8.300 nan 0.000 0.442 74 T N 7.396 121.389 114.554 -0.934 0.000 2.841 74 T HA 0.560 4.944 4.350 0.057 0.000 0.283 74 T C -0.377 173.834 174.700 -0.814 0.000 1.000 74 T CA -0.468 61.221 62.100 -0.684 0.000 0.977 74 T CB 1.421 70.059 68.868 -0.383 0.000 0.979 74 T HN 0.436 nan 8.240 nan 0.000 0.446 75 I N 2.894 123.110 120.570 -0.589 0.000 2.307 75 I HA 0.182 4.386 4.170 0.057 0.000 0.289 75 I C 1.659 177.559 176.117 -0.361 0.000 1.021 75 I CA -0.522 60.479 61.300 -0.499 0.000 1.224 75 I CB 1.600 39.383 38.000 -0.362 0.000 1.376 75 I HN 0.802 nan 8.210 nan 0.000 0.470 76 S N 3.187 118.681 115.700 -0.344 0.000 2.368 76 S HA -0.080 4.424 4.470 0.057 0.000 0.224 76 S C 0.921 175.404 174.600 -0.196 0.000 1.029 76 S CA 0.531 58.589 58.200 -0.237 0.000 0.988 76 S CB 0.066 63.144 63.200 -0.203 0.000 0.838 76 S HN 0.588 nan 8.310 nan 0.000 0.462 77 S N 0.353 115.923 115.700 -0.217 0.000 2.750 77 S HA 0.542 5.046 4.470 0.057 0.000 0.276 77 S C -0.967 173.531 174.600 -0.170 0.000 1.165 77 S CA -0.905 57.198 58.200 -0.162 0.000 1.047 77 S CB 0.849 63.971 63.200 -0.131 0.000 1.056 77 S HN 0.487 nan 8.310 nan 0.000 0.481 78 L N 5.020 126.166 121.223 -0.130 0.000 2.439 78 L HA 0.504 4.878 4.340 0.057 0.000 0.269 78 L C -0.080 176.750 176.870 -0.066 0.000 1.179 78 L CA 0.765 55.546 54.840 -0.097 0.000 0.828 78 L CB 0.676 42.702 42.059 -0.055 0.000 1.106 78 L HN 0.667 nan 8.230 nan 0.000 0.467 79 Q N 4.226 124.007 119.800 -0.033 0.000 2.496 79 Q HA 0.399 4.773 4.340 0.057 0.000 0.286 79 Q C -2.106 173.903 176.000 0.016 0.000 1.103 79 Q CA -1.813 53.982 55.803 -0.013 0.000 0.813 79 Q CB 1.038 29.772 28.738 -0.007 0.000 1.444 79 Q HN 0.385 nan 8.270 nan 0.000 0.443 80 P HA -0.202 nan 4.420 nan 0.000 0.216 80 P C 0.877 178.195 177.300 0.029 0.000 1.150 80 P CA 1.437 64.536 63.100 -0.001 0.000 0.837 80 P CB 0.157 31.845 31.700 -0.021 0.000 0.786 81 E N -0.491 119.739 120.200 0.050 0.000 2.526 81 E HA -0.113 4.272 4.350 0.057 0.000 0.198 81 E C 0.078 176.758 176.600 0.132 0.000 1.091 81 E CA 0.725 57.170 56.400 0.074 0.000 0.880 81 E CB -0.765 28.981 29.700 0.077 0.000 0.873 81 E HN 0.235 nan 8.360 nan 0.000 0.527 82 D N 0.824 121.324 120.400 0.166 0.000 2.369 82 D HA 0.106 4.780 4.640 0.057 0.000 0.211 82 D C 0.497 176.974 176.300 0.296 0.000 1.077 82 D CA -0.331 53.850 54.000 0.302 0.000 0.842 82 D CB 0.279 41.272 40.800 0.321 0.000 0.947 82 D HN 0.198 nan 8.370 nan 0.000 0.509 83 I N 1.797 122.462 120.570 0.158 0.000 2.664 83 I HA 0.237 4.441 4.170 0.057 0.000 0.284 83 I C 0.004 176.163 176.117 0.070 0.000 1.154 83 I CA 0.475 61.844 61.300 0.115 0.000 1.402 83 I CB -0.819 37.203 38.000 0.038 0.000 1.395 83 I HN -0.029 nan 8.210 nan 0.000 0.545 84 A N 5.414 128.272 122.820 0.064 0.000 2.415 84 A HA 0.530 4.885 4.320 0.057 0.000 0.294 84 A C -0.667 176.836 177.584 -0.135 0.000 1.019 84 A CA -0.620 51.347 52.037 -0.116 0.000 0.603 84 A CB 0.726 19.519 19.000 -0.345 0.000 1.382 84 A HN 0.498 nan 8.150 nan 0.000 0.483 85 T N 1.298 115.714 114.554 -0.230 0.000 2.767 85 T HA 0.622 5.006 4.350 0.057 0.000 0.284 85 T C -1.159 173.262 174.700 -0.466 0.000 0.973 85 T CA 0.316 62.271 62.100 -0.242 0.000 0.996 85 T CB 0.148 68.896 68.868 -0.199 0.000 0.927 85 T HN 0.354 nan 8.240 nan 0.000 0.456 86 Y N 1.727 121.872 120.300 -0.259 0.000 2.387 86 Y HA 0.615 5.193 4.550 0.047 0.000 0.330 86 Y C -0.364 175.350 175.900 -0.312 0.000 1.133 86 Y CA -0.972 57.020 58.100 -0.181 0.000 1.152 86 Y CB 1.189 39.560 38.460 -0.148 0.000 1.215 86 Y HN 0.586 nan 8.280 nan 0.000 0.466 87 Y N 0.319 120.806 120.300 0.313 0.000 2.534 87 Y HA 0.530 5.120 4.550 0.066 0.000 0.345 87 Y C -0.383 175.641 175.900 0.207 0.000 1.031 87 Y CA -1.450 56.812 58.100 0.270 0.000 1.022 87 Y CB 1.595 40.186 38.460 0.218 0.000 1.292 87 Y HN 0.784 nan 8.280 nan 0.000 0.459 88 c N 0.634 119.280 118.600 0.077 0.000 2.399 88 c HA 0.844 5.448 4.570 0.057 0.000 0.348 88 c C -0.934 173.161 174.090 0.009 0.000 1.183 88 c CA -1.062 54.982 56.329 -0.475 0.000 2.023 88 c CB 0.903 42.670 42.510 -1.239 0.000 2.361 88 c HN 0.734 nan 8.230 nan 0.000 0.521 89 F N 3.122 122.905 119.950 -0.277 0.000 2.579 89 F HA 0.578 5.138 4.527 0.055 0.000 0.325 89 F C -0.677 174.988 175.800 -0.226 0.000 1.162 89 F CA -0.607 57.222 58.000 -0.286 0.000 0.946 89 F CB 1.544 40.406 39.000 -0.230 0.000 1.211 89 F HN 0.890 nan 8.300 nan 0.000 0.447 90 Q N 5.728 125.124 119.800 -0.674 0.000 2.316 90 Q HA 0.449 4.823 4.340 0.057 0.000 0.264 90 Q C -1.662 173.809 176.000 -0.881 0.000 0.987 90 Q CA -0.427 54.991 55.803 -0.642 0.000 0.852 90 Q CB 1.293 29.797 28.738 -0.391 0.000 1.287 90 Q HN 0.710 nan 8.270 nan 0.000 0.448 91 Y N 0.586 120.162 120.300 -1.206 0.000 2.742 91 Y HA 0.522 5.106 4.550 0.056 0.000 0.248 91 Y C 0.614 175.910 175.900 -1.006 0.000 1.132 91 Y CA -0.672 56.347 58.100 -1.801 0.000 1.142 91 Y CB 0.286 37.173 38.460 -2.622 0.000 1.222 91 Y HN 0.517 nan 8.280 nan 0.000 0.575 92 S N 0.375 115.640 115.700 -0.726 0.000 2.344 92 S HA -0.074 4.430 4.470 0.057 0.000 0.217 92 S C -0.015 174.234 174.600 -0.585 0.000 1.033 92 S CA 1.588 59.423 58.200 -0.608 0.000 1.017 92 S CB -0.278 62.582 63.200 -0.566 0.000 0.941 92 S HN 0.692 nan 8.310 nan 0.000 0.430 93 H N -0.844 118.215 119.070 -0.019 0.000 2.572 93 H HA 0.525 5.115 4.556 0.056 0.000 0.359 93 H C -0.422 175.055 175.328 0.249 0.000 1.134 93 H CA -1.031 55.077 56.048 0.100 0.000 1.187 93 H CB 1.081 30.873 29.762 0.050 0.000 1.597 93 H HN 0.118 nan 8.280 nan 0.000 0.524 94 V N 0.222 120.343 119.914 0.345 0.000 2.924 94 V HA 0.315 4.470 4.120 0.057 0.000 0.305 94 V C -2.166 174.005 176.094 0.128 0.000 1.073 94 V CA -1.685 60.721 62.300 0.177 0.000 1.098 94 V CB -0.122 31.662 31.823 -0.066 0.000 1.000 94 V HN 0.629 nan 8.190 nan 0.000 0.484 95 P HA 0.268 nan 4.420 nan 0.000 0.275 95 P C -0.649 176.781 177.300 0.217 0.000 1.227 95 P CA -0.277 62.858 63.100 0.058 0.000 0.781 95 P CB 0.292 32.017 31.700 0.042 0.000 0.906 96 W N 1.579 122.870 121.300 -0.015 0.000 2.129 96 W HA 0.462 5.156 4.660 0.056 0.000 0.349 96 W C 0.552 177.048 176.519 -0.038 0.000 1.279 96 W CA -0.158 57.142 57.345 -0.076 0.000 1.306 96 W CB -0.444 28.971 29.460 -0.076 0.000 1.140 96 W HN 0.335 nan 8.180 nan 0.000 0.613 97 T N -1.271 113.350 114.554 0.112 0.000 2.932 97 T HA 0.636 5.020 4.350 0.057 0.000 0.318 97 T C -1.191 173.535 174.700 0.043 0.000 1.265 97 T CA -0.911 61.257 62.100 0.113 0.000 1.036 97 T CB 1.149 70.082 68.868 0.108 0.000 1.209 97 T HN 0.045 nan 8.240 nan 0.000 0.484 98 F N 0.923 121.011 119.950 0.230 0.000 2.432 98 F HA 0.679 5.240 4.527 0.057 0.000 0.329 98 F C 1.507 177.400 175.800 0.155 0.000 1.076 98 F CA -0.378 57.742 58.000 0.199 0.000 1.018 98 F CB 1.203 40.240 39.000 0.061 0.000 1.201 98 F HN 1.024 nan 8.300 nan 0.000 0.489 99 G N 0.776 109.777 108.800 0.334 0.000 2.664 99 G HA2 0.092 4.086 3.960 0.057 0.000 0.242 99 G HA3 0.092 4.086 3.960 0.057 0.000 0.242 99 G C 0.537 175.649 174.900 0.352 0.000 1.225 99 G CA -0.463 44.801 45.100 0.274 0.000 0.849 99 G HN 0.728 nan 8.290 nan 0.000 0.581 100 Q N 0.353 120.305 119.800 0.253 0.000 2.482 100 Q HA 0.235 4.609 4.340 0.057 0.000 0.209 100 Q C 0.759 176.890 176.000 0.219 0.000 0.961 100 Q CA 0.980 56.926 55.803 0.239 0.000 0.945 100 Q CB -0.357 28.477 28.738 0.159 0.000 1.012 100 Q HN 1.776 nan 8.270 nan 0.000 0.515 101 G N 0.193 109.069 108.800 0.127 0.000 2.712 101 G HA2 -0.142 3.852 3.960 0.057 0.000 0.686 101 G HA3 -0.142 3.852 3.960 0.057 0.000 0.686 101 G C -0.954 173.880 174.900 -0.111 0.000 1.181 101 G CA -0.293 44.628 45.100 -0.298 0.000 0.762 101 G HN 0.152 nan 8.290 nan 0.000 0.641 102 T N 1.862 116.347 114.554 -0.115 0.000 2.864 102 T HA 0.475 4.859 4.350 0.057 0.000 0.310 102 T C 0.310 175.039 174.700 0.048 0.000 1.040 102 T CA -0.523 61.598 62.100 0.036 0.000 0.977 102 T CB 1.305 70.248 68.868 0.126 0.000 0.976 102 T HN 0.706 nan 8.240 nan 0.000 0.459 103 K N 4.101 124.524 120.400 0.039 0.000 2.316 103 K HA 0.420 4.774 4.320 0.057 0.000 0.289 103 K C -0.692 175.976 176.600 0.113 0.000 1.070 103 K CA -0.579 55.743 56.287 0.058 0.000 0.928 103 K CB 0.405 32.932 32.500 0.045 0.000 1.039 103 K HN 0.409 nan 8.250 nan 0.000 0.480 104 L N 4.015 125.337 121.223 0.165 0.000 2.289 104 L HA 0.262 4.636 4.340 0.057 0.000 0.285 104 L C -0.428 176.523 176.870 0.135 0.000 1.049 104 L CA 0.075 55.020 54.840 0.175 0.000 0.804 104 L CB 1.404 43.632 42.059 0.281 0.000 1.195 104 L HN 0.655 nan 8.230 nan 0.000 0.428 105 Q N 5.032 124.905 119.800 0.120 0.000 2.356 105 Q HA 0.481 4.855 4.340 0.057 0.000 0.270 105 Q C -1.513 174.554 176.000 0.113 0.000 1.058 105 Q CA -0.583 55.296 55.803 0.126 0.000 0.802 105 Q CB 2.189 31.017 28.738 0.150 0.000 1.303 105 Q HN 0.577 nan 8.270 nan 0.000 0.444 106 I N 3.377 124.005 120.570 0.096 0.000 2.378 106 I HA 0.261 4.465 4.170 0.057 0.000 0.291 106 I C 0.543 176.673 176.117 0.023 0.000 0.992 106 I CA -0.601 60.723 61.300 0.040 0.000 1.154 106 I CB 1.909 39.901 38.000 -0.012 0.000 1.315 106 I HN 0.623 nan 8.210 nan 0.000 0.448 107 T N 4.090 118.646 114.554 0.004 0.000 2.934 107 T HA 0.832 5.216 4.350 0.057 0.000 0.283 107 T C -0.175 174.369 174.700 -0.261 0.000 1.005 107 T CA -0.682 61.391 62.100 -0.045 0.000 1.041 107 T CB 2.077 71.008 68.868 0.106 0.000 1.042 107 T HN 0.867 nan 8.240 nan 0.000 0.505 108 R N -0.492 119.718 120.500 -0.484 0.000 2.907 108 R HA 0.496 4.870 4.340 0.057 0.000 0.266 108 R C -1.284 174.881 176.300 -0.225 0.000 1.031 108 R CA -1.265 54.616 56.100 -0.364 0.000 0.904 108 R CB 0.357 30.384 30.300 -0.455 0.000 1.358 108 R HN 0.476 nan 8.270 nan 0.000 0.438 109 E N 0.998 121.142 120.200 -0.094 0.000 2.404 109 E HA 0.127 4.511 4.350 0.057 0.000 0.261 109 E C 0.025 176.730 176.600 0.175 0.000 1.074 109 E CA -0.458 55.969 56.400 0.045 0.000 0.917 109 E CB 0.587 30.310 29.700 0.038 0.000 0.965 109 E HN 0.308 nan 8.360 nan 0.000 0.433 110 V N 1.319 121.375 119.914 0.238 0.000 2.557 110 V HA 0.176 4.330 4.120 0.057 0.000 0.301 110 V C 0.368 176.621 176.094 0.265 0.000 1.026 110 V CA 0.389 62.875 62.300 0.309 0.000 1.137 110 V CB 0.252 32.197 31.823 0.202 0.000 0.917 110 V HN 0.726 nan 8.190 nan 0.000 0.484 111 A N 5.081 128.107 122.820 0.344 0.000 2.343 111 A HA 0.843 5.197 4.320 0.057 0.000 0.308 111 A C 0.079 177.819 177.584 0.260 0.000 1.092 111 A CA -0.294 51.894 52.037 0.252 0.000 0.751 111 A CB 1.314 20.447 19.000 0.221 0.000 1.203 111 A HN 1.257 nan 8.150 nan 0.000 0.452 112 A N 4.187 127.108 122.820 0.168 0.000 2.401 112 A HA 0.646 5.000 4.320 0.057 0.000 0.259 112 A C -2.205 175.381 177.584 0.004 0.000 1.103 112 A CA -1.277 50.805 52.037 0.074 0.000 0.789 112 A CB -0.318 18.720 19.000 0.063 0.000 1.035 112 A HN 0.613 nan 8.150 nan 0.000 0.491 113 P HA 0.124 nan 4.420 nan 0.000 0.276 113 P C -0.184 177.064 177.300 -0.086 0.000 1.243 113 P CA 0.043 63.076 63.100 -0.111 0.000 0.768 113 P CB 0.917 32.284 31.700 -0.554 0.000 0.856 114 S N 2.754 118.461 115.700 0.010 0.000 2.474 114 S HA 0.352 4.856 4.470 0.057 0.000 0.276 114 S C 0.159 174.654 174.600 -0.176 0.000 1.227 114 S CA -0.714 57.433 58.200 -0.088 0.000 1.050 114 S CB 0.704 63.899 63.200 -0.008 0.000 0.939 114 S HN 0.443 nan 8.310 nan 0.000 0.490 115 V N 4.250 123.914 119.914 -0.417 0.000 2.513 115 V HA 0.843 4.997 4.120 0.057 0.000 0.299 115 V C -1.455 174.239 176.094 -0.667 0.000 1.035 115 V CA -1.010 61.075 62.300 -0.359 0.000 0.889 115 V CB 0.689 32.370 31.823 -0.238 0.000 0.988 115 V HN 0.839 nan 8.190 nan 0.000 0.440 116 F N 5.623 125.513 119.950 -0.099 0.000 2.551 116 F HA 0.658 5.218 4.527 0.055 0.000 0.316 116 F C -0.141 175.498 175.800 -0.267 0.000 1.089 116 F CA -0.694 57.174 58.000 -0.220 0.000 0.915 116 F CB 2.095 40.929 39.000 -0.276 0.000 1.186 116 F HN 0.550 nan 8.300 nan 0.000 0.456 117 I N 2.110 122.570 120.570 -0.184 0.000 2.603 117 I HA 0.600 4.804 4.170 0.057 0.000 0.300 117 I C -1.715 174.220 176.117 -0.302 0.000 1.017 117 I CA -0.800 60.444 61.300 -0.093 0.000 1.098 117 I CB 1.692 39.708 38.000 0.026 0.000 1.279 117 I HN 0.485 nan 8.210 nan 0.000 0.437 118 F N 7.075 127.145 119.950 0.200 0.000 2.539 118 F HA 0.489 5.049 4.527 0.055 0.000 0.328 118 F C -2.150 173.740 175.800 0.151 0.000 1.148 118 F CA -1.902 56.188 58.000 0.149 0.000 0.940 118 F CB 1.392 40.458 39.000 0.111 0.000 1.194 118 F HN 0.251 nan 8.300 nan 0.000 0.438 119 P HA 0.162 nan 4.420 nan 0.000 0.271 119 P C -2.646 174.717 177.300 0.105 0.000 1.244 119 P CA -1.226 62.030 63.100 0.260 0.000 0.793 119 P CB 0.031 31.912 31.700 0.303 0.000 0.984 120 P HA 0.076 nan 4.420 nan 0.000 0.269 120 P C 0.201 177.380 177.300 -0.202 0.000 1.209 120 P CA 0.404 63.373 63.100 -0.219 0.000 0.776 120 P CB 0.152 31.572 31.700 -0.467 0.000 0.876 121 S N 1.250 116.872 115.700 -0.130 0.000 2.563 121 S HA -0.047 4.457 4.470 0.057 0.000 0.284 121 S C 1.089 175.617 174.600 -0.119 0.000 1.331 121 S CA 0.091 58.233 58.200 -0.097 0.000 1.047 121 S CB -0.028 63.128 63.200 -0.074 0.000 0.859 121 S HN 0.552 nan 8.310 nan 0.000 0.514 122 D N 2.572 122.927 120.400 -0.074 0.000 2.137 122 D HA -0.257 4.417 4.640 0.057 0.000 0.189 122 D C 1.341 177.606 176.300 -0.058 0.000 0.998 122 D CA 2.092 56.058 54.000 -0.057 0.000 0.839 122 D CB -0.439 40.344 40.800 -0.027 0.000 0.962 122 D HN 0.779 nan 8.370 nan 0.000 0.446 123 E N -0.075 120.096 120.200 -0.049 0.000 2.153 123 E HA -0.236 4.148 4.350 0.057 0.000 0.194 123 E C 2.219 178.788 176.600 -0.051 0.000 0.988 123 E CA 0.952 57.327 56.400 -0.042 0.000 0.811 123 E CB -0.323 29.355 29.700 -0.036 0.000 0.746 123 E HN 0.495 nan 8.360 nan 0.000 0.466 124 Q N 0.673 120.432 119.800 -0.068 0.000 2.230 124 Q HA -0.132 4.242 4.340 0.057 0.000 0.202 124 Q C 1.916 177.869 176.000 -0.078 0.000 0.963 124 Q CA 0.601 56.360 55.803 -0.072 0.000 0.866 124 Q CB 0.204 28.892 28.738 -0.084 0.000 0.931 124 Q HN 0.222 nan 8.270 nan 0.000 0.452 125 L N 0.983 122.148 121.223 -0.097 0.000 2.141 125 L HA -0.139 4.235 4.340 0.057 0.000 0.209 125 L C 1.977 178.821 176.870 -0.044 0.000 1.094 125 L CA 1.654 56.443 54.840 -0.086 0.000 0.763 125 L CB -0.933 41.062 42.059 -0.107 0.000 0.908 125 L HN 0.224 nan 8.230 nan 0.000 0.437 126 K N -0.574 119.804 120.400 -0.037 0.000 2.360 126 K HA -0.074 4.280 4.320 0.057 0.000 0.201 126 K C 1.949 178.536 176.600 -0.022 0.000 1.046 126 K CA 1.006 57.279 56.287 -0.023 0.000 0.945 126 K CB -0.074 32.414 32.500 -0.021 0.000 0.750 126 K HN 0.163 nan 8.250 nan 0.000 0.464 127 S N -0.452 115.231 115.700 -0.029 0.000 2.558 127 S HA 0.068 4.572 4.470 0.057 0.000 0.217 127 S C 1.281 175.868 174.600 -0.022 0.000 0.975 127 S CA 0.644 58.829 58.200 -0.025 0.000 0.912 127 S CB 0.517 63.699 63.200 -0.031 0.000 0.776 127 S HN 0.616 nan 8.310 nan 0.000 0.526 128 G N 1.275 110.062 108.800 -0.020 0.000 2.176 128 G HA2 -0.223 3.771 3.960 0.057 0.000 0.253 128 G HA3 -0.223 3.771 3.960 0.057 0.000 0.253 128 G C 0.115 175.005 174.900 -0.017 0.000 0.979 128 G CA 0.329 45.420 45.100 -0.014 0.000 0.641 128 G HN 0.528 nan 8.290 nan 0.000 0.530 129 T N -0.313 114.225 114.554 -0.028 0.000 2.893 129 T HA 0.808 5.192 4.350 0.057 0.000 0.291 129 T C -0.240 174.431 174.700 -0.049 0.000 1.028 129 T CA 0.163 62.244 62.100 -0.032 0.000 0.995 129 T CB 2.292 71.139 68.868 -0.035 0.000 1.051 129 T HN 1.534 nan 8.240 nan 0.000 0.470 130 A N 1.457 124.250 122.820 -0.045 0.000 2.319 130 A HA 0.735 5.089 4.320 0.057 0.000 0.310 130 A C -0.171 177.373 177.584 -0.067 0.000 1.152 130 A CA -0.711 51.285 52.037 -0.068 0.000 0.783 130 A CB 1.043 20.033 19.000 -0.017 0.000 1.184 130 A HN 0.637 nan 8.150 nan 0.000 0.474 131 S N 1.074 116.728 115.700 -0.077 0.000 2.438 131 S HA 0.481 4.985 4.470 0.057 0.000 0.316 131 S C -0.489 174.084 174.600 -0.045 0.000 1.084 131 S CA -0.430 57.728 58.200 -0.071 0.000 1.107 131 S CB 1.140 64.308 63.200 -0.054 0.000 0.981 131 S HN 1.169 nan 8.310 nan 0.000 0.466 132 V N 5.990 125.859 119.914 -0.075 0.000 2.417 132 V HA 0.737 4.891 4.120 0.057 0.000 0.291 132 V C -0.806 175.319 176.094 0.052 0.000 1.024 132 V CA -0.271 62.037 62.300 0.013 0.000 0.861 132 V CB 1.442 33.287 31.823 0.037 0.000 0.985 132 V HN 0.569 nan 8.190 nan 0.000 0.436 133 V N 6.416 126.513 119.914 0.306 0.000 2.555 133 V HA 0.488 4.642 4.120 0.057 0.000 0.302 133 V C -0.237 176.224 176.094 0.612 0.000 1.038 133 V CA -0.520 62.040 62.300 0.433 0.000 0.887 133 V CB 1.709 33.702 31.823 0.284 0.000 0.991 133 V HN 1.056 nan 8.190 nan 0.000 0.434 134 c N 6.482 125.426 118.600 0.573 0.000 2.322 134 c HA 0.747 5.351 4.570 0.057 0.000 0.324 134 c C -0.480 173.774 174.090 0.273 0.000 1.284 134 c CA -0.649 55.868 56.329 0.313 0.000 1.606 134 c CB 0.420 42.903 42.510 -0.046 0.000 2.251 134 c HN 0.808 nan 8.230 nan 0.000 0.502 135 L N 7.174 128.580 121.223 0.305 0.000 2.276 135 L HA 0.642 5.016 4.340 0.057 0.000 0.286 135 L C -0.961 176.062 176.870 0.254 0.000 1.024 135 L CA -0.081 54.949 54.840 0.316 0.000 0.826 135 L CB 0.921 43.234 42.059 0.424 0.000 1.211 135 L HN 0.566 nan 8.230 nan 0.000 0.422 136 L N 5.386 126.709 121.223 0.166 0.000 2.278 136 L HA 0.428 4.802 4.340 0.057 0.000 0.287 136 L C 0.035 177.109 176.870 0.341 0.000 1.072 136 L CA 0.376 55.268 54.840 0.087 0.000 0.819 136 L CB 0.537 42.460 42.059 -0.227 0.000 1.176 136 L HN 0.641 nan 8.230 nan 0.000 0.435 137 N N 2.189 121.094 118.700 0.342 0.000 2.370 137 N HA 0.354 5.128 4.740 0.057 0.000 0.303 137 N C -0.630 175.112 175.510 0.387 0.000 1.103 137 N CA -0.492 52.783 53.050 0.376 0.000 0.848 137 N CB 0.950 39.650 38.487 0.356 0.000 1.235 137 N HN 0.381 nan 8.380 nan 0.000 0.496 138 N N 1.279 120.139 118.700 0.267 0.000 2.691 138 N HA -0.236 4.538 4.740 0.057 0.000 0.277 138 N C -1.243 174.401 175.510 0.223 0.000 1.029 138 N CA 1.000 54.148 53.050 0.164 0.000 0.798 138 N CB -1.394 37.169 38.487 0.127 0.000 0.922 138 N HN 0.460 nan 8.380 nan 0.000 0.562 139 F N -1.560 118.455 119.950 0.110 0.000 2.654 139 F HA 0.845 5.406 4.527 0.057 0.000 0.334 139 F C -0.600 175.380 175.800 0.299 0.000 1.078 139 F CA -1.440 56.608 58.000 0.080 0.000 0.986 139 F CB 1.469 40.349 39.000 -0.200 0.000 1.362 139 F HN 0.017 nan 8.300 nan 0.000 0.498 140 Y N 1.450 121.969 120.300 0.366 0.000 2.521 140 Y HA 0.492 5.069 4.550 0.046 0.000 0.328 140 Y C -2.952 173.238 175.900 0.482 0.000 1.151 140 Y CA -2.028 56.293 58.100 0.369 0.000 1.054 140 Y CB 2.386 40.986 38.460 0.233 0.000 1.338 140 Y HN 0.521 nan 8.280 nan 0.000 0.453 141 P HA 0.162 nan 4.420 nan 0.000 0.286 141 P C -0.083 177.040 177.300 -0.294 0.000 1.293 141 P CA -0.008 62.459 63.100 -1.054 0.000 0.770 141 P CB 0.828 32.091 31.700 -0.728 0.000 1.206 142 R N -0.719 119.453 120.500 -0.547 0.000 2.153 142 R HA 0.025 4.399 4.340 0.057 0.000 0.218 142 R C 0.001 176.279 176.300 -0.036 0.000 1.072 142 R CA 0.650 56.452 56.100 -0.496 0.000 0.990 142 R CB -0.701 29.000 30.300 -0.998 0.000 0.889 142 R HN 0.264 nan 8.270 nan 0.000 0.452 143 E N 1.551 121.707 120.200 -0.073 0.000 2.406 143 E HA 0.248 4.632 4.350 0.057 0.000 0.258 143 E C -0.751 175.884 176.600 0.058 0.000 1.043 143 E CA 0.566 56.950 56.400 -0.026 0.000 0.929 143 E CB 1.202 30.854 29.700 -0.079 0.000 0.969 143 E HN 0.469 nan 8.360 nan 0.000 0.462 144 A N 3.525 126.380 122.820 0.058 0.000 2.556 144 A HA 0.737 5.091 4.320 0.057 0.000 0.294 144 A C -1.081 176.487 177.584 -0.028 0.000 1.091 144 A CA -0.893 51.165 52.037 0.035 0.000 0.704 144 A CB 1.578 20.538 19.000 -0.068 0.000 1.300 144 A HN 0.369 nan 8.150 nan 0.000 0.406 145 K N 0.411 120.777 120.400 -0.058 0.000 2.426 145 K HA 0.660 5.014 4.320 0.057 0.000 0.254 145 K C -1.845 174.692 176.600 -0.105 0.000 0.936 145 K CA -0.260 55.989 56.287 -0.063 0.000 0.801 145 K CB 1.875 34.343 32.500 -0.053 0.000 1.139 145 K HN 0.515 nan 8.250 nan 0.000 0.424 146 V N 5.159 125.007 119.914 -0.111 0.000 2.407 146 V HA 0.394 4.548 4.120 0.057 0.000 0.291 146 V C -0.865 175.119 176.094 -0.183 0.000 1.018 146 V CA -0.794 61.387 62.300 -0.198 0.000 0.842 146 V CB 1.355 33.044 31.823 -0.223 0.000 0.996 146 V HN 0.757 nan 8.190 nan 0.000 0.426 147 Q N 2.978 122.653 119.800 -0.208 0.000 2.342 147 Q HA 0.492 4.867 4.340 0.057 0.000 0.267 147 Q C -1.168 174.709 176.000 -0.205 0.000 1.038 147 Q CA -0.617 55.114 55.803 -0.119 0.000 0.832 147 Q CB 2.552 31.268 28.738 -0.037 0.000 1.323 147 Q HN 0.682 nan 8.270 nan 0.000 0.448 156 S N -1.614 114.125 115.700 0.065 0.000 2.579 156 S HA 0.595 5.099 4.470 0.057 0.000 0.290 156 S C 0.282 174.905 174.600 0.038 0.000 1.123 156 S CA 0.991 59.228 58.200 0.063 0.000 0.894 156 S CB 1.215 64.447 63.200 0.054 0.000 1.095 156 S HN 1.773 nan 8.310 nan 0.000 0.450 157 G N 2.794 111.617 108.800 0.039 0.000 2.157 157 G HA2 -0.225 3.769 3.960 0.057 0.000 0.248 157 G HA3 -0.225 3.769 3.960 0.057 0.000 0.248 157 G C 0.124 175.030 174.900 0.011 0.000 0.979 157 G CA 0.388 45.503 45.100 0.024 0.000 0.650 157 G HN 1.759 nan 8.290 nan 0.000 0.529 158 N N -0.508 118.194 118.700 0.003 0.000 2.475 158 N HA 0.311 5.085 4.740 0.057 0.000 0.272 158 N C -0.082 175.385 175.510 -0.071 0.000 1.482 158 N CA 0.586 53.615 53.050 -0.034 0.000 0.863 158 N CB 0.350 38.804 38.487 -0.055 0.000 1.400 158 N HN 0.905 nan 8.380 nan 0.000 0.489 159 S N -0.664 115.026 115.700 -0.016 0.000 2.588 159 S HA 0.615 5.119 4.470 0.057 0.000 0.275 159 S C -0.997 173.646 174.600 0.072 0.000 1.130 159 S CA -0.673 57.525 58.200 -0.005 0.000 0.855 159 S CB 2.689 65.921 63.200 0.053 0.000 1.116 159 S HN 0.140 nan 8.310 nan 0.000 0.472 160 Q N 0.121 119.975 119.800 0.090 0.000 2.423 160 Q HA 0.553 4.927 4.340 0.057 0.000 0.278 160 Q C -1.324 174.754 176.000 0.129 0.000 1.097 160 Q CA -0.759 55.100 55.803 0.092 0.000 0.809 160 Q CB 2.627 31.399 28.738 0.056 0.000 1.391 160 Q HN 0.768 nan 8.270 nan 0.000 0.428 161 E N 0.302 120.570 120.200 0.113 0.000 2.299 161 E HA 0.646 5.030 4.350 0.057 0.000 0.265 161 E C -1.307 175.351 176.600 0.097 0.000 0.911 161 E CA -0.667 55.805 56.400 0.120 0.000 0.789 161 E CB 2.404 32.174 29.700 0.116 0.000 1.246 161 E HN 0.281 nan 8.360 nan 0.000 0.427 162 S N 0.792 116.556 115.700 0.106 0.000 2.540 162 S HA 0.557 5.061 4.470 0.057 0.000 0.275 162 S C -1.499 173.169 174.600 0.113 0.000 1.123 162 S CA -0.610 57.645 58.200 0.093 0.000 0.907 162 S CB 1.320 64.568 63.200 0.080 0.000 1.081 162 S HN 0.244 nan 8.310 nan 0.000 0.476 163 V N 3.518 123.497 119.914 0.107 0.000 2.656 163 V HA 0.572 4.726 4.120 0.057 0.000 0.307 163 V C 0.503 176.674 176.094 0.128 0.000 1.051 163 V CA -0.822 61.557 62.300 0.131 0.000 0.893 163 V CB 1.893 33.782 31.823 0.110 0.000 0.999 163 V HN 1.022 nan 8.190 nan 0.000 0.426 164 T N 0.792 115.427 114.554 0.136 0.000 2.868 164 T HA 0.382 4.766 4.350 0.057 0.000 0.292 164 T C 0.074 174.844 174.700 0.117 0.000 1.028 164 T CA -0.622 61.537 62.100 0.098 0.000 1.059 164 T CB 0.957 69.859 68.868 0.057 0.000 0.991 164 T HN 0.605 nan 8.240 nan 0.000 0.531 165 E N 1.054 121.285 120.200 0.052 0.000 2.409 165 E HA 0.057 4.441 4.350 0.057 0.000 0.257 165 E C 0.360 176.887 176.600 -0.122 0.000 1.150 165 E CA -0.081 56.330 56.400 0.017 0.000 0.942 165 E CB 0.474 30.177 29.700 0.005 0.000 0.979 165 E HN 0.644 nan 8.360 nan 0.000 0.447 166 Q N 0.908 120.558 119.800 -0.250 0.000 2.361 166 Q HA -0.034 4.340 4.340 0.057 0.000 0.276 166 Q C -0.502 175.356 176.000 -0.237 0.000 1.022 166 Q CA 0.265 55.789 55.803 -0.465 0.000 0.898 166 Q CB 0.478 28.956 28.738 -0.433 0.000 1.246 166 Q HN 0.328 nan 8.270 nan 0.000 0.410 167 D N -0.036 120.228 120.400 -0.227 0.000 2.351 167 D HA -0.021 4.653 4.640 0.057 0.000 0.251 167 D C 0.768 177.015 176.300 -0.088 0.000 1.137 167 D CA 0.075 54.003 54.000 -0.120 0.000 0.879 167 D CB 0.841 41.583 40.800 -0.097 0.000 1.181 167 D HN 0.476 nan 8.370 nan 0.000 0.448 168 S N 3.041 118.710 115.700 -0.051 0.000 2.595 168 S HA -0.089 4.415 4.470 0.057 0.000 0.235 168 S C 1.131 175.719 174.600 -0.021 0.000 0.974 168 S CA 0.698 58.882 58.200 -0.026 0.000 0.942 168 S CB -0.047 63.151 63.200 -0.004 0.000 0.766 168 S HN 0.539 nan 8.310 nan 0.000 0.536 169 K N 0.104 120.486 120.400 -0.031 0.000 2.380 169 K HA 0.198 4.552 4.320 0.057 0.000 0.200 169 K C 0.835 177.414 176.600 -0.035 0.000 1.201 169 K CA 0.847 57.120 56.287 -0.023 0.000 0.916 169 K CB 0.171 32.664 32.500 -0.012 0.000 1.187 169 K HN 0.275 nan 8.250 nan 0.000 0.498 170 D N 0.354 120.726 120.400 -0.047 0.000 2.327 170 D HA 0.037 4.711 4.640 0.057 0.000 0.205 170 D C 0.020 176.263 176.300 -0.094 0.000 0.989 170 D CA 0.381 54.349 54.000 -0.053 0.000 0.873 170 D CB 0.484 41.263 40.800 -0.036 0.000 0.955 170 D HN -0.110 nan 8.370 nan 0.000 0.515 171 S N -0.504 115.123 115.700 -0.122 0.000 3.358 171 S HA -0.211 4.293 4.470 0.057 0.000 0.309 171 S C 0.655 175.120 174.600 -0.225 0.000 1.247 171 S CA 0.998 59.087 58.200 -0.186 0.000 0.961 171 S CB -2.483 60.603 63.200 -0.191 0.000 1.074 171 S HN 0.600 nan 8.310 nan 0.000 0.625 172 T N -0.962 113.490 114.554 -0.169 0.000 2.788 172 T HA 0.666 5.050 4.350 0.057 0.000 0.280 172 T C -0.023 174.463 174.700 -0.357 0.000 0.984 172 T CA -0.501 61.526 62.100 -0.122 0.000 0.972 172 T CB 0.699 69.551 68.868 -0.026 0.000 1.039 172 T HN 0.248 nan 8.240 nan 0.000 0.530 173 Y N -0.905 119.202 120.300 -0.322 0.000 2.587 173 Y HA 0.627 5.202 4.550 0.042 0.000 0.337 173 Y C 0.601 176.202 175.900 -0.498 0.000 1.065 173 Y CA -1.105 56.732 58.100 -0.438 0.000 1.126 173 Y CB 2.255 40.352 38.460 -0.605 0.000 1.279 173 Y HN 0.715 nan 8.280 nan 0.000 0.489 174 S N 2.157 117.846 115.700 -0.019 0.000 2.600 174 S HA 0.698 5.202 4.470 0.057 0.000 0.300 174 S C -1.864 172.906 174.600 0.284 0.000 1.087 174 S CA -0.694 57.617 58.200 0.184 0.000 0.965 174 S CB 2.011 65.313 63.200 0.170 0.000 1.089 174 S HN 0.483 nan 8.310 nan 0.000 0.496 175 L N 1.247 122.717 121.223 0.410 0.000 2.445 175 L HA 0.726 5.100 4.340 0.057 0.000 0.262 175 L C -1.284 175.722 176.870 0.227 0.000 0.974 175 L CA -0.258 54.770 54.840 0.312 0.000 0.822 175 L CB 1.748 44.047 42.059 0.401 0.000 1.339 175 L HN 0.672 nan 8.230 nan 0.000 0.409 176 S N 2.120 117.931 115.700 0.185 0.000 2.482 176 S HA 0.656 5.160 4.470 0.057 0.000 0.303 176 S C -0.558 174.161 174.600 0.198 0.000 1.091 176 S CA -0.364 57.948 58.200 0.187 0.000 1.057 176 S CB 1.550 64.844 63.200 0.156 0.000 1.031 176 S HN 0.640 nan 8.310 nan 0.000 0.485 177 S N 1.803 117.662 115.700 0.266 0.000 2.478 177 S HA 0.585 5.089 4.470 0.057 0.000 0.312 177 S C -0.756 174.154 174.600 0.517 0.000 1.094 177 S CA -0.438 57.995 58.200 0.389 0.000 1.081 177 S CB 0.835 64.278 63.200 0.404 0.000 1.007 177 S HN 0.627 nan 8.310 nan 0.000 0.475 178 T N 5.117 119.853 114.554 0.304 0.000 2.788 178 T HA 0.383 4.767 4.350 0.057 0.000 0.296 178 T C -0.676 173.945 174.700 -0.131 0.000 1.009 178 T CA -0.318 61.849 62.100 0.111 0.000 0.949 178 T CB 0.580 69.481 68.868 0.055 0.000 0.946 178 T HN 0.470 nan 8.240 nan 0.000 0.453 179 L N 5.300 126.204 121.223 -0.531 0.000 2.290 179 L HA 0.544 4.918 4.340 0.057 0.000 0.284 179 L C 0.514 177.173 176.870 -0.352 0.000 1.078 179 L CA 0.124 54.531 54.840 -0.722 0.000 0.815 179 L CB 0.823 42.056 42.059 -1.378 0.000 1.162 179 L HN 0.692 nan 8.230 nan 0.000 0.435 180 T N 4.119 118.535 114.554 -0.231 0.000 2.786 180 T HA 0.706 5.090 4.350 0.057 0.000 0.283 180 T C -0.370 174.262 174.700 -0.113 0.000 0.992 180 T CA -0.699 61.318 62.100 -0.138 0.000 0.954 180 T CB 0.709 69.526 68.868 -0.086 0.000 0.934 180 T HN 0.474 nan 8.240 nan 0.000 0.440 181 L N 2.183 123.358 121.223 -0.081 0.000 2.283 181 L HA 0.679 5.054 4.340 0.057 0.000 0.259 181 L C 0.604 177.461 176.870 -0.023 0.000 1.027 181 L CA -1.411 53.401 54.840 -0.047 0.000 0.828 181 L CB 2.382 44.420 42.059 -0.036 0.000 1.380 181 L HN 0.917 nan 8.230 nan 0.000 0.425 182 S N 0.968 116.661 115.700 -0.011 0.000 2.564 182 S HA 0.155 4.659 4.470 0.057 0.000 0.278 182 S C -0.258 174.352 174.600 0.017 0.000 1.333 182 S CA -0.566 57.633 58.200 -0.003 0.000 1.048 182 S CB 0.966 64.165 63.200 -0.002 0.000 0.900 182 S HN 0.526 nan 8.310 nan 0.000 0.505 183 K N 2.248 122.658 120.400 0.017 0.000 2.310 183 K HA 0.570 4.924 4.320 0.057 0.000 0.290 183 K C -0.511 176.112 176.600 0.038 0.000 1.077 183 K CA 0.016 56.328 56.287 0.041 0.000 0.922 183 K CB -0.257 32.252 32.500 0.015 0.000 1.057 183 K HN 1.080 nan 8.250 nan 0.000 0.479 184 A N 3.699 126.548 122.820 0.049 0.000 2.583 184 A HA 0.343 4.697 4.320 0.057 0.000 0.300 184 A C -0.295 177.322 177.584 0.055 0.000 0.966 184 A CA 0.009 52.094 52.037 0.080 0.000 0.673 184 A CB 0.179 19.277 19.000 0.164 0.000 1.297 184 A HN 0.709 nan 8.150 nan 0.000 0.418 185 D N -1.165 119.256 120.400 0.036 0.000 3.821 185 D HA -0.245 4.429 4.640 0.057 0.000 0.204 185 D C 0.797 177.153 176.300 0.092 0.000 1.303 185 D CA 2.776 56.802 54.000 0.043 0.000 2.340 185 D CB -1.530 39.297 40.800 0.044 0.000 1.233 185 D HN 1.816 nan 8.370 nan 0.000 0.420 195 E N 3.918 123.931 120.200 -0.311 0.000 2.187 195 E HA 0.743 5.128 4.350 0.057 0.000 0.268 195 E C -1.239 175.228 176.600 -0.222 0.000 0.896 195 E CA -0.386 55.885 56.400 -0.214 0.000 0.766 195 E CB 1.992 31.608 29.700 -0.140 0.000 1.142 195 E HN 0.569 nan 8.360 nan 0.000 0.408 196 V N 3.225 123.025 119.914 -0.190 0.000 2.495 196 V HA 0.372 4.526 4.120 0.057 0.000 0.298 196 V C -0.254 175.766 176.094 -0.124 0.000 1.031 196 V CA -0.650 61.540 62.300 -0.183 0.000 0.871 196 V CB 1.935 33.628 31.823 -0.217 0.000 0.988 196 V HN 0.713 nan 8.190 nan 0.000 0.432 197 T N 3.734 118.227 114.554 -0.101 0.000 2.779 197 T HA 0.649 5.033 4.350 0.057 0.000 0.280 197 T C -0.877 173.814 174.700 -0.015 0.000 0.987 197 T CA -0.405 61.659 62.100 -0.060 0.000 0.966 197 T CB 0.783 69.615 68.868 -0.060 0.000 0.933 197 T HN 0.871 nan 8.240 nan 0.000 0.442 198 H N 0.843 119.842 119.070 -0.119 0.000 3.087 198 H HA 0.240 4.828 4.556 0.054 0.000 0.348 198 H C 0.820 176.113 175.328 -0.059 0.000 1.092 198 H CA -0.553 55.429 56.048 -0.110 0.000 1.285 198 H CB 1.663 31.322 29.762 -0.173 0.000 1.875 198 H HN 0.598 nan 8.280 nan 0.000 0.512 199 Q N 2.812 122.315 119.800 -0.495 0.000 2.290 199 Q HA -0.155 4.219 4.340 0.057 0.000 0.211 199 Q C 1.256 177.205 176.000 -0.085 0.000 0.991 199 Q CA 2.157 57.785 55.803 -0.292 0.000 0.893 199 Q CB -0.268 28.257 28.738 -0.354 0.000 0.913 199 Q HN 0.895 nan 8.270 nan 0.000 0.428 200 G N -0.085 108.791 108.800 0.127 0.000 2.813 200 G HA2 0.123 4.117 3.960 0.057 0.000 0.209 200 G HA3 0.123 4.117 3.960 0.057 0.000 0.209 200 G C 0.224 175.207 174.900 0.138 0.000 1.150 200 G CA -0.201 45.040 45.100 0.235 0.000 0.785 200 G HN 0.192 nan 8.290 nan 0.000 0.535 201 L N 1.179 122.463 121.223 0.102 0.000 2.287 201 L HA 0.263 4.637 4.340 0.057 0.000 0.287 201 L C 1.653 178.528 176.870 0.009 0.000 1.022 201 L CA -0.522 54.340 54.840 0.038 0.000 0.814 201 L CB 2.076 44.144 42.059 0.015 0.000 1.217 201 L HN 0.135 nan 8.230 nan 0.000 0.420 202 S N 0.852 116.553 115.700 0.002 0.000 2.515 202 S HA -0.002 4.502 4.470 0.057 0.000 0.231 202 S C 0.663 175.254 174.600 -0.015 0.000 0.987 202 S CA 0.336 58.533 58.200 -0.006 0.000 0.936 202 S CB 0.141 63.339 63.200 -0.004 0.000 0.766 202 S HN 0.547 nan 8.310 nan 0.000 0.528 203 S N 1.559 117.247 115.700 -0.020 0.000 2.614 203 S HA 0.568 5.072 4.470 0.057 0.000 0.275 203 S C -3.098 171.479 174.600 -0.038 0.000 1.161 203 S CA -1.336 56.847 58.200 -0.028 0.000 0.969 203 S CB 1.131 64.315 63.200 -0.028 0.000 1.059 203 S HN 0.090 nan 8.310 nan 0.000 0.482 204 P HA 0.004 nan 4.420 nan 0.000 0.261 204 P C -0.764 176.493 177.300 -0.072 0.000 1.165 204 P CA 0.011 63.075 63.100 -0.060 0.000 0.759 204 P CB 0.113 31.778 31.700 -0.058 0.000 0.772 205 V N 1.256 121.115 119.914 -0.093 0.000 2.398 205 V HA 0.535 4.689 4.120 0.057 0.000 0.286 205 V C 0.050 176.069 176.094 -0.125 0.000 1.026 205 V CA -0.382 61.855 62.300 -0.106 0.000 0.868 205 V CB 1.513 33.263 31.823 -0.122 0.000 0.982 205 V HN 0.366 nan 8.190 nan 0.000 0.443 206 T N 5.404 119.892 114.554 -0.110 0.000 2.829 206 T HA 0.524 4.908 4.350 0.057 0.000 0.282 206 T C -0.109 174.520 174.700 -0.118 0.000 0.990 206 T CA -0.566 61.466 62.100 -0.114 0.000 1.028 206 T CB 1.338 70.156 68.868 -0.083 0.000 0.951 206 T HN 0.726 nan 8.240 nan 0.000 0.460 207 K N 0.000 120.320 120.400 -0.133 0.000 2.780 207 K HA 0.000 4.354 4.320 0.057 0.000 0.191 207 K CA 0.000 56.215 56.287 -0.120 0.000 0.838 207 K CB 0.000 32.407 32.500 -0.156 0.000 1.064 207 K HN 0.000 nan 8.250 nan 0.000 0.543