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 2gc9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKTFKTLDDF LGTHFIYTYD NGWEYEWYAK NDHTVDYRIH GGXVAGRWVT DATA SEQUENCE DQKADIVXLT EGIYKISWTE PTGTDVALDF XPNEKKLHGT IFFPKWVEEH DATA SEQUENCE PEITVTYQNE HIDLXEQSRE KYATYPKLVV PEFANITYXG DAGQNNEDVI DATA SEQUENCE SEAPYKEXPN DIRNGKYFDQ NYHRLNK 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.728 174.700 0.047 0.000 1.109 2 T CA 0.000 62.134 62.100 0.056 0.000 1.349 2 T CB 0.000 68.937 68.868 0.115 0.000 0.612 3 K N 1.001 121.393 120.400 -0.012 0.000 2.469 3 K HA 0.331 4.651 4.320 0.001 0.000 0.274 3 K C -0.353 176.239 176.600 -0.015 0.000 0.983 3 K CA -0.083 56.163 56.287 -0.068 0.000 0.974 3 K CB 0.117 32.495 32.500 -0.202 0.000 0.913 3 K HN 0.450 nan 8.250 nan 0.000 0.493 4 T N 3.245 117.804 114.554 0.009 0.000 2.794 4 T HA 0.172 4.522 4.350 0.001 0.000 0.296 4 T C -0.483 174.266 174.700 0.083 0.000 0.949 4 T CA -0.312 61.853 62.100 0.109 0.000 1.101 4 T CB -0.152 68.770 68.868 0.090 0.000 0.905 4 T HN 0.308 nan 8.240 nan 0.000 0.516 5 F N 3.244 123.286 119.950 0.153 0.000 2.471 5 F HA 0.277 4.804 4.527 0.000 0.000 0.365 5 F C 1.550 177.475 175.800 0.208 0.000 1.095 5 F CA -0.073 58.066 58.000 0.233 0.000 1.174 5 F CB 0.743 39.970 39.000 0.378 0.000 1.105 5 F HN 0.545 nan 8.300 nan 0.000 0.535 6 K N 0.344 120.926 120.400 0.302 0.000 2.511 6 K HA 0.123 4.443 4.320 0.001 0.000 0.209 6 K C 0.402 177.129 176.600 0.211 0.000 1.301 6 K CA 0.299 56.707 56.287 0.202 0.000 0.967 6 K CB 0.922 33.489 32.500 0.112 0.000 1.109 6 K HN 0.666 nan 8.250 nan 0.000 0.561 7 T N -1.973 112.751 114.554 0.283 0.000 2.907 7 T HA 0.264 4.615 4.350 0.001 0.000 0.290 7 T C 0.758 175.707 174.700 0.416 0.000 1.066 7 T CA -0.862 61.395 62.100 0.263 0.000 1.012 7 T CB 1.589 70.551 68.868 0.157 0.000 1.184 7 T HN -0.079 nan 8.240 nan 0.000 0.522 8 L N 1.553 122.982 121.223 0.344 0.000 2.012 8 L HA 0.082 4.423 4.340 0.001 0.000 0.210 8 L C 2.672 179.687 176.870 0.242 0.000 1.073 8 L CA 3.159 58.209 54.840 0.350 0.000 0.748 8 L CB -1.298 40.909 42.059 0.246 0.000 0.891 8 L HN 1.021 nan 8.230 nan 0.000 0.431 9 D N -1.568 118.931 120.400 0.164 0.000 2.182 9 D HA -0.253 4.388 4.640 0.001 0.000 0.201 9 D C 1.728 178.072 176.300 0.073 0.000 0.986 9 D CA 1.432 55.488 54.000 0.094 0.000 0.847 9 D CB -0.682 40.154 40.800 0.059 0.000 0.942 9 D HN 0.534 nan 8.370 nan 0.000 0.467 10 D N -1.280 119.185 120.400 0.107 0.000 2.144 10 D HA -0.050 4.590 4.640 0.001 0.000 0.199 10 D C 1.609 177.995 176.300 0.143 0.000 0.984 10 D CA 0.691 54.711 54.000 0.032 0.000 0.834 10 D CB -0.396 40.432 40.800 0.047 0.000 0.955 10 D HN 0.568 nan 8.370 nan 0.000 0.465 11 F N 1.030 121.001 119.950 0.034 0.000 2.147 11 F HA 0.134 4.661 4.527 -0.000 0.000 0.291 11 F C 0.716 176.509 175.800 -0.013 0.000 1.093 11 F CA 0.173 58.136 58.000 -0.061 0.000 1.263 11 F CB -0.145 38.325 39.000 -0.882 0.000 1.036 11 F HN -0.231 nan 8.300 nan 0.000 0.481 12 L N 1.013 122.225 121.223 -0.019 0.000 2.540 12 L HA 0.172 4.513 4.340 0.001 0.000 0.276 12 L C 1.435 178.209 176.870 -0.160 0.000 1.212 12 L CA 0.804 55.567 54.840 -0.128 0.000 0.893 12 L CB -0.447 41.603 42.059 -0.015 0.000 1.138 12 L HN 0.613 nan 8.230 nan 0.000 0.491 13 G N 1.796 110.467 108.800 -0.214 0.000 2.195 13 G HA2 -0.242 3.718 3.960 0.001 0.000 0.246 13 G HA3 -0.242 3.718 3.960 0.001 0.000 0.246 13 G C 0.335 175.200 174.900 -0.058 0.000 0.984 13 G CA 0.079 45.125 45.100 -0.090 0.000 0.633 13 G HN 0.565 nan 8.290 nan 0.000 0.525 14 T N 0.986 115.440 114.554 -0.167 0.000 2.897 14 T HA 0.497 4.848 4.350 0.001 0.000 0.294 14 T C -0.164 174.508 174.700 -0.048 0.000 1.004 14 T CA 0.072 62.031 62.100 -0.236 0.000 1.106 14 T CB 1.373 70.018 68.868 -0.371 0.000 0.949 14 T HN 0.402 nan 8.240 nan 0.000 0.520 15 H N 2.465 121.381 119.070 -0.256 0.000 2.511 15 H HA 0.480 5.037 4.556 0.002 0.000 0.328 15 H C -1.386 173.963 175.328 0.035 0.000 1.044 15 H CA -0.922 55.158 56.048 0.053 0.000 1.212 15 H CB 0.458 30.220 29.762 -0.001 0.000 1.428 15 H HN 0.426 nan 8.280 nan 0.000 0.483 16 F N 4.776 124.971 119.950 0.409 0.000 2.522 16 F HA 0.467 4.995 4.527 0.000 0.000 0.324 16 F C -0.137 175.903 175.800 0.400 0.000 1.077 16 F CA -0.765 57.497 58.000 0.437 0.000 0.944 16 F CB 1.706 41.152 39.000 0.743 0.000 1.175 16 F HN 0.356 nan 8.300 nan 0.000 0.468 17 I N 2.705 123.598 120.570 0.538 0.000 2.545 17 I HA 0.477 4.647 4.170 0.001 0.000 0.292 17 I C -1.381 174.950 176.117 0.357 0.000 1.040 17 I CA -1.026 60.455 61.300 0.302 0.000 1.068 17 I CB 2.044 40.111 38.000 0.112 0.000 1.251 17 I HN 0.578 nan 8.210 nan 0.000 0.424 18 Y N 1.423 121.852 120.300 0.214 0.000 2.581 18 Y HA 0.689 5.239 4.550 0.001 0.000 0.337 18 Y C -1.043 174.877 175.900 0.033 0.000 1.108 18 Y CA -1.138 57.007 58.100 0.076 0.000 1.033 18 Y CB 1.261 39.688 38.460 -0.055 0.000 1.318 18 Y HN 0.296 nan 8.280 nan 0.000 0.459 19 T N 2.486 117.138 114.554 0.163 0.000 2.791 19 T HA 0.382 4.733 4.350 0.001 0.000 0.288 19 T C -0.931 173.844 174.700 0.124 0.000 0.999 19 T CA -0.556 61.633 62.100 0.148 0.000 0.952 19 T CB 0.035 68.984 68.868 0.136 0.000 0.938 19 T HN 0.488 nan 8.240 nan 0.000 0.444 20 Y N 1.498 121.925 120.300 0.211 0.000 2.426 20 Y HA 0.072 4.622 4.550 0.001 0.000 0.344 20 Y C 1.728 177.643 175.900 0.025 0.000 1.256 20 Y CA -0.301 57.837 58.100 0.064 0.000 1.451 20 Y CB 0.430 38.870 38.460 -0.034 0.000 1.342 20 Y HN 0.592 nan 8.280 nan 0.000 0.600 21 D N 0.409 120.909 120.400 0.166 0.000 2.371 21 D HA -0.121 4.520 4.640 0.001 0.000 0.221 21 D C 0.981 177.290 176.300 0.014 0.000 0.986 21 D CA 0.761 54.807 54.000 0.076 0.000 0.899 21 D CB -0.281 40.557 40.800 0.064 0.000 0.902 21 D HN 0.555 nan 8.370 nan 0.000 0.530 22 N N -0.467 118.198 118.700 -0.058 0.000 2.322 22 N HA 0.072 4.813 4.740 0.001 0.000 0.194 22 N C 1.374 176.913 175.510 0.049 0.000 1.126 22 N CA 0.664 53.632 53.050 -0.137 0.000 0.845 22 N CB 0.277 38.471 38.487 -0.489 0.000 0.976 22 N HN 0.082 nan 8.380 nan 0.000 0.475 23 G N -1.364 107.536 108.800 0.167 0.000 2.199 23 G HA2 -0.253 3.708 3.960 0.001 0.000 0.254 23 G HA3 -0.253 3.708 3.960 0.001 0.000 0.254 23 G C -0.584 174.591 174.900 0.458 0.000 0.982 23 G CA -0.034 45.229 45.100 0.272 0.000 0.632 23 G HN 0.257 nan 8.290 nan 0.000 0.529 24 W N 1.676 123.119 121.300 0.239 0.000 2.253 24 W HA 0.610 5.270 4.660 0.001 0.000 0.322 24 W C 0.636 177.389 176.519 0.390 0.000 1.342 24 W CA -0.982 56.564 57.345 0.336 0.000 1.218 24 W CB 0.363 30.100 29.460 0.461 0.000 1.205 24 W HN 0.275 nan 8.180 nan 0.000 0.551 25 E N 2.784 123.273 120.200 0.481 0.000 2.129 25 E HA 0.284 4.635 4.350 0.001 0.000 0.268 25 E C -1.529 175.253 176.600 0.302 0.000 0.900 25 E CA -0.557 56.031 56.400 0.313 0.000 0.755 25 E CB 0.692 30.494 29.700 0.171 0.000 1.117 25 E HN 0.305 nan 8.360 nan 0.000 0.410 26 Y N 1.746 121.996 120.300 -0.083 0.000 2.509 26 Y HA 0.329 4.879 4.550 0.001 0.000 0.341 26 Y C -0.085 175.674 175.900 -0.235 0.000 1.038 26 Y CA -0.914 57.116 58.100 -0.118 0.000 1.089 26 Y CB 1.919 40.273 38.460 -0.177 0.000 1.241 26 Y HN 0.512 nan 8.280 nan 0.000 0.468 27 E N 1.955 122.324 120.200 0.281 0.000 2.248 27 E HA 0.417 4.768 4.350 0.001 0.000 0.267 27 E C -2.083 174.941 176.600 0.706 0.000 0.877 27 E CA -0.680 55.972 56.400 0.419 0.000 0.759 27 E CB 1.596 31.575 29.700 0.464 0.000 1.182 27 E HN 0.662 nan 8.360 nan 0.000 0.418 28 W N 5.355 127.039 121.300 0.639 0.000 3.256 28 W HA 0.439 5.100 4.660 0.001 0.000 0.324 28 W C -2.321 174.653 176.519 0.759 0.000 1.196 28 W CA -0.681 57.096 57.345 0.720 0.000 1.206 28 W CB 1.491 31.451 29.460 0.833 0.000 1.385 28 W HN 0.515 nan 8.180 nan 0.000 0.522 29 Y N 4.872 125.056 120.300 -0.193 0.000 2.346 29 Y HA 0.673 5.225 4.550 0.003 0.000 0.332 29 Y C -0.577 174.785 175.900 -0.896 0.000 0.985 29 Y CA -1.593 56.329 58.100 -0.297 0.000 1.112 29 Y CB 1.557 39.939 38.460 -0.131 0.000 1.170 29 Y HN 0.611 nan 8.280 nan 0.000 0.447 30 A N 6.989 129.212 122.820 -0.995 0.000 2.906 30 A HA 0.205 4.526 4.320 0.001 0.000 0.289 30 A C 1.385 178.336 177.584 -1.055 0.000 1.675 30 A CA -0.063 51.389 52.037 -0.975 0.000 1.372 30 A CB -0.488 18.134 19.000 -0.631 0.000 1.091 30 A HN 0.962 nan 8.150 nan 0.000 0.579 31 K N 1.417 121.047 120.400 -1.284 0.000 2.097 31 K HA -0.149 4.172 4.320 0.001 0.000 0.205 31 K C 0.697 176.949 176.600 -0.580 0.000 1.050 31 K CA 1.844 57.377 56.287 -1.256 0.000 0.938 31 K CB -0.039 31.957 32.500 -0.840 0.000 0.718 31 K HN 0.923 nan 8.250 nan 0.000 0.442 32 N N -1.924 116.504 118.700 -0.453 0.000 3.439 32 N HA -0.044 4.696 4.740 0.001 0.000 0.313 32 N C -0.290 175.100 175.510 -0.199 0.000 1.598 32 N CA -0.197 52.682 53.050 -0.285 0.000 0.830 32 N CB 0.116 38.444 38.487 -0.265 0.000 1.849 32 N HN -0.041 nan 8.380 nan 0.000 0.598 33 D N -1.502 118.855 120.400 -0.072 0.000 2.263 33 D HA -0.229 4.411 4.640 0.001 0.000 0.208 33 D C 0.148 176.534 176.300 0.143 0.000 0.971 33 D CA 1.440 55.486 54.000 0.077 0.000 0.867 33 D CB -0.360 40.532 40.800 0.153 0.000 0.929 33 D HN 0.783 nan 8.370 nan 0.000 0.492 34 H N -1.619 117.462 119.070 0.018 0.000 2.865 34 H HA 0.364 4.924 4.556 0.006 0.000 0.247 34 H C -0.719 174.608 175.328 -0.002 0.000 1.181 34 H CA -0.505 55.565 56.048 0.037 0.000 0.975 34 H CB -0.073 29.713 29.762 0.040 0.000 1.899 34 H HN -0.167 nan 8.280 nan 0.000 0.651 35 T N 1.961 116.338 114.554 -0.294 0.000 2.952 35 T HA 0.470 4.821 4.350 0.001 0.000 0.305 35 T C -0.401 174.086 174.700 -0.355 0.000 1.064 35 T CA -0.585 61.332 62.100 -0.306 0.000 1.008 35 T CB 2.554 71.184 68.868 -0.397 0.000 1.078 35 T HN 0.326 nan 8.240 nan 0.000 0.459 36 V N -0.428 119.279 119.914 -0.346 0.000 2.789 36 V HA 0.885 5.006 4.120 0.001 0.000 0.311 36 V C -1.530 174.369 176.094 -0.325 0.000 1.073 36 V CA -0.927 61.073 62.300 -0.501 0.000 0.921 36 V CB 2.275 33.775 31.823 -0.539 0.000 1.009 36 V HN 0.712 nan 8.190 nan 0.000 0.426 37 D N 3.094 123.325 120.400 -0.282 0.000 2.350 37 D HA 0.771 5.412 4.640 0.001 0.000 0.245 37 D C -0.933 175.464 176.300 0.163 0.000 1.036 37 D CA 0.244 54.234 54.000 -0.018 0.000 0.848 37 D CB 2.000 42.879 40.800 0.131 0.000 1.307 37 D HN 0.897 nan 8.370 nan 0.000 0.469 38 Y N -1.416 118.985 120.300 0.169 0.000 2.638 38 Y HA 0.721 5.271 4.550 0.000 0.000 0.335 38 Y C -1.236 174.864 175.900 0.333 0.000 1.155 38 Y CA -1.364 56.931 58.100 0.325 0.000 1.046 38 Y CB 1.650 40.426 38.460 0.527 0.000 1.303 38 Y HN 0.282 nan 8.280 nan 0.000 0.460 39 R N 1.951 122.712 120.500 0.436 0.000 2.548 39 R HA 0.684 5.025 4.340 0.001 0.000 0.280 39 R C -2.291 173.955 176.300 -0.090 0.000 1.061 39 R CA -0.594 55.587 56.100 0.135 0.000 0.915 39 R CB 1.654 31.951 30.300 -0.005 0.000 1.210 39 R HN 0.883 nan 8.270 nan 0.000 0.442 40 I N 4.789 125.204 120.570 -0.258 0.000 2.355 40 I HA 0.265 4.436 4.170 0.001 0.000 0.288 40 I C 0.602 176.451 176.117 -0.446 0.000 0.999 40 I CA -0.745 60.286 61.300 -0.448 0.000 1.163 40 I CB 1.620 39.339 38.000 -0.468 0.000 1.316 40 I HN 0.712 nan 8.210 nan 0.000 0.454 41 H N 4.392 123.360 119.070 -0.170 0.000 2.639 41 H HA 0.297 4.854 4.556 0.001 0.000 0.267 41 H C 0.847 176.117 175.328 -0.097 0.000 0.958 41 H CA 0.192 56.166 56.048 -0.123 0.000 1.221 41 H CB 1.459 31.155 29.762 -0.110 0.000 1.446 41 H HN 0.688 nan 8.280 nan 0.000 0.512 42 G N -0.729 108.080 108.800 0.016 0.000 2.706 42 G HA2 0.502 4.463 3.960 0.001 0.000 0.297 42 G HA3 0.502 4.463 3.960 0.001 0.000 0.297 42 G C -0.516 174.295 174.900 -0.148 0.000 1.403 42 G CA -0.083 45.014 45.100 -0.006 0.000 0.954 42 G HN 0.478 nan 8.290 nan 0.000 0.500 46 A N 0.648 123.317 122.820 -0.252 0.000 2.540 46 A HA 0.585 4.906 4.320 0.001 0.000 0.239 46 A C 1.740 179.258 177.584 -0.111 0.000 1.061 46 A CA 1.473 53.396 52.037 -0.190 0.000 0.758 46 A CB -0.183 18.723 19.000 -0.156 0.000 0.991 46 A HN 2.448 nan 8.150 nan 0.000 0.502 47 G N 1.261 110.001 108.800 -0.100 0.000 2.279 47 G HA2 -0.235 3.725 3.960 0.001 0.000 0.223 47 G HA3 -0.235 3.725 3.960 0.001 0.000 0.223 47 G C 0.594 175.547 174.900 0.088 0.000 1.015 47 G CA 0.354 45.440 45.100 -0.022 0.000 0.621 47 G HN 1.101 nan 8.290 nan 0.000 0.506 48 R N 1.017 121.554 120.500 0.061 0.000 2.590 48 R HA 0.450 4.791 4.340 0.001 0.000 0.274 48 R C 0.217 176.660 176.300 0.238 0.000 1.061 48 R CA 0.213 56.397 56.100 0.140 0.000 1.081 48 R CB 0.148 30.499 30.300 0.085 0.000 0.984 48 R HN 0.706 nan 8.270 nan 0.000 0.448 49 W N 2.361 123.655 121.300 -0.010 0.000 3.118 49 W HA 0.569 5.230 4.660 0.002 0.000 0.328 49 W C -2.336 174.172 176.519 -0.018 0.000 1.239 49 W CA -0.948 56.361 57.345 -0.060 0.000 1.176 49 W CB 0.585 30.006 29.460 -0.065 0.000 1.433 49 W HN 0.266 nan 8.180 nan 0.000 0.562 50 V N 2.120 121.930 119.914 -0.173 0.000 2.777 50 V HA 0.557 4.678 4.120 0.001 0.000 0.306 50 V C -0.177 175.804 176.094 -0.188 0.000 1.112 50 V CA -0.504 61.567 62.300 -0.382 0.000 0.917 50 V CB 1.826 33.158 31.823 -0.820 0.000 1.018 50 V HN 0.740 nan 8.190 nan 0.000 0.426 51 T N -0.890 113.608 114.554 -0.094 0.000 2.907 51 T HA 0.682 5.033 4.350 0.001 0.000 0.292 51 T C -0.417 174.237 174.700 -0.078 0.000 1.043 51 T CA -0.431 61.663 62.100 -0.010 0.000 1.003 51 T CB 1.809 70.757 68.868 0.133 0.000 1.084 51 T HN 0.636 nan 8.240 nan 0.000 0.483 52 D N -0.241 120.114 120.400 -0.076 0.000 2.800 52 D HA -0.133 4.508 4.640 0.001 0.000 0.232 52 D C -0.086 176.161 176.300 -0.089 0.000 1.137 52 D CA 1.069 55.019 54.000 -0.083 0.000 0.718 52 D CB -0.980 39.789 40.800 -0.051 0.000 1.084 52 D HN 0.819 nan 8.370 nan 0.000 0.432 53 Q N 0.913 120.636 119.800 -0.129 0.000 2.296 53 Q HA 0.221 4.562 4.340 0.001 0.000 0.263 53 Q C -0.236 175.698 176.000 -0.111 0.000 1.026 53 Q CA -0.001 55.723 55.803 -0.132 0.000 0.912 53 Q CB 0.630 29.226 28.738 -0.237 0.000 1.198 53 Q HN 0.077 nan 8.270 nan 0.000 0.407 54 K N 2.308 122.708 120.400 0.001 0.000 2.350 54 K HA 0.563 4.884 4.320 0.001 0.000 0.279 54 K C -0.849 175.832 176.600 0.135 0.000 1.027 54 K CA 0.212 56.549 56.287 0.084 0.000 0.969 54 K CB 0.853 33.433 32.500 0.132 0.000 0.954 54 K HN 0.716 nan 8.250 nan 0.000 0.474 55 A N 2.305 125.235 122.820 0.184 0.000 2.606 55 A HA 0.279 4.600 4.320 0.001 0.000 0.293 55 A C -1.724 176.028 177.584 0.281 0.000 1.082 55 A CA -0.839 51.379 52.037 0.300 0.000 0.685 55 A CB 1.524 20.731 19.000 0.346 0.000 1.284 55 A HN 0.744 nan 8.150 nan 0.000 0.408 56 D N 0.604 121.179 120.400 0.293 0.000 2.280 56 D HA 0.585 5.225 4.640 0.001 0.000 0.243 56 D C -0.760 175.697 176.300 0.263 0.000 1.129 56 D CA 0.140 54.280 54.000 0.233 0.000 0.848 56 D CB 0.427 41.335 40.800 0.180 0.000 1.107 56 D HN 0.380 nan 8.370 nan 0.000 0.471 57 I N 5.029 125.746 120.570 0.244 0.000 2.418 57 I HA 0.376 4.547 4.170 0.001 0.000 0.287 57 I C -0.168 176.074 176.117 0.208 0.000 1.008 57 I CA -0.932 60.530 61.300 0.270 0.000 1.104 57 I CB 1.517 39.710 38.000 0.321 0.000 1.264 57 I HN 0.252 nan 8.210 nan 0.000 0.438 61 T N -0.401 114.044 114.554 -0.183 0.000 2.786 61 T HA 0.187 4.538 4.350 0.001 0.000 0.316 61 T C -1.698 172.886 174.700 -0.193 0.000 1.503 61 T CA -0.402 61.613 62.100 -0.141 0.000 1.019 61 T CB 2.010 70.816 68.868 -0.102 0.000 1.415 61 T HN 0.166 nan 8.240 nan 0.000 0.496 62 E N 0.684 120.814 120.200 -0.117 0.000 2.868 62 E HA 0.246 4.597 4.350 0.001 0.000 0.246 62 E C 1.208 177.732 176.600 -0.126 0.000 0.962 62 E CA 1.645 57.990 56.400 -0.092 0.000 0.955 62 E CB -0.627 29.059 29.700 -0.023 0.000 0.903 62 E HN 1.119 nan 8.360 nan 0.000 0.524 63 G N 4.106 112.794 108.800 -0.187 0.000 2.159 63 G HA2 -0.265 3.696 3.960 0.001 0.000 0.256 63 G HA3 -0.265 3.696 3.960 0.001 0.000 0.256 63 G C 0.139 174.834 174.900 -0.342 0.000 0.977 63 G CA 0.269 45.317 45.100 -0.086 0.000 0.652 63 G HN 0.546 nan 8.290 nan 0.000 0.531 64 I N -0.050 120.099 120.570 -0.702 0.000 2.466 64 I HA 0.561 4.732 4.170 0.001 0.000 0.289 64 I C -0.704 174.922 176.117 -0.817 0.000 1.026 64 I CA -1.213 59.763 61.300 -0.540 0.000 1.078 64 I CB 1.682 39.523 38.000 -0.266 0.000 1.249 64 I HN 0.019 nan 8.210 nan 0.000 0.429 65 Y N 4.453 124.587 120.300 -0.278 0.000 2.425 65 Y HA 0.498 5.049 4.550 0.001 0.000 0.344 65 Y C -0.218 175.549 175.900 -0.221 0.000 0.969 65 Y CA -0.900 56.964 58.100 -0.395 0.000 1.052 65 Y CB 2.011 39.815 38.460 -1.092 0.000 1.215 65 Y HN 0.382 nan 8.280 nan 0.000 0.451 66 K N 3.348 123.755 120.400 0.012 0.000 2.292 66 K HA 0.759 5.080 4.320 0.001 0.000 0.257 66 K C -1.841 174.845 176.600 0.144 0.000 0.940 66 K CA -0.574 55.740 56.287 0.045 0.000 0.811 66 K CB 0.933 33.435 32.500 0.003 0.000 1.120 66 K HN 0.683 nan 8.250 nan 0.000 0.428 67 I N 2.295 122.982 120.570 0.196 0.000 2.436 67 I HA 0.263 4.434 4.170 0.001 0.000 0.289 67 I C -0.802 175.478 176.117 0.271 0.000 1.010 67 I CA -0.288 61.224 61.300 0.353 0.000 1.098 67 I CB 2.244 40.615 38.000 0.618 0.000 1.266 67 I HN 0.438 nan 8.210 nan 0.000 0.434 68 S N 5.141 121.023 115.700 0.305 0.000 2.502 68 S HA 0.785 5.255 4.470 0.001 0.000 0.304 68 S C -1.458 173.371 174.600 0.382 0.000 1.097 68 S CA -0.666 57.647 58.200 0.188 0.000 1.045 68 S CB 1.208 64.481 63.200 0.121 0.000 1.019 68 S HN 0.649 nan 8.310 nan 0.000 0.481 69 W N 0.648 122.026 121.300 0.130 0.000 3.066 69 W HA 0.738 5.398 4.660 0.001 0.000 0.330 69 W C -1.382 175.207 176.519 0.116 0.000 1.253 69 W CA -0.677 56.751 57.345 0.138 0.000 1.187 69 W CB 0.713 30.288 29.460 0.191 0.000 1.434 69 W HN 0.509 nan 8.180 nan 0.000 0.572 70 T N 1.311 116.099 114.554 0.391 0.000 2.893 70 T HA 0.533 4.884 4.350 0.001 0.000 0.291 70 T C -0.968 173.966 174.700 0.389 0.000 1.028 70 T CA -0.372 61.889 62.100 0.269 0.000 0.995 70 T CB 1.345 70.302 68.868 0.148 0.000 1.051 70 T HN 0.594 nan 8.240 nan 0.000 0.470 71 E N 3.131 123.533 120.200 0.337 0.000 2.243 71 E HA 0.331 4.682 4.350 0.001 0.000 0.260 71 E C -1.712 175.036 176.600 0.247 0.000 0.985 71 E CA -2.257 54.351 56.400 0.348 0.000 0.858 71 E CB 1.242 31.181 29.700 0.398 0.000 1.210 71 E HN 0.326 nan 8.360 nan 0.000 0.411 72 P HA -0.168 nan 4.420 nan 0.000 0.219 72 P C 1.179 178.633 177.300 0.257 0.000 1.146 72 P CA 1.404 64.616 63.100 0.187 0.000 0.808 72 P CB -0.042 31.741 31.700 0.139 0.000 0.779 73 T N -5.284 109.464 114.554 0.323 0.000 3.072 73 T HA 0.171 4.522 4.350 0.001 0.000 0.266 73 T C 1.636 176.616 174.700 0.467 0.000 1.127 73 T CA 0.861 63.256 62.100 0.493 0.000 1.107 73 T CB -0.892 68.175 68.868 0.332 0.000 0.910 73 T HN 0.247 nan 8.240 nan 0.000 0.513 74 G N 0.562 109.541 108.800 0.298 0.000 2.176 74 G HA2 -0.221 3.740 3.960 0.001 0.000 0.232 74 G HA3 -0.221 3.740 3.960 0.001 0.000 0.232 74 G C 0.184 175.172 174.900 0.146 0.000 0.986 74 G CA 0.021 45.256 45.100 0.225 0.000 0.643 74 G HN 0.694 nan 8.290 nan 0.000 0.522 75 T N 2.124 116.758 114.554 0.133 0.000 2.901 75 T HA 0.473 4.824 4.350 0.001 0.000 0.301 75 T C -0.273 174.432 174.700 0.009 0.000 1.012 75 T CA 0.213 62.330 62.100 0.029 0.000 1.135 75 T CB 1.247 70.100 68.868 -0.026 0.000 0.936 75 T HN 0.227 nan 8.240 nan 0.000 0.539 76 D N 1.843 122.223 120.400 -0.033 0.000 2.185 76 D HA 0.573 5.213 4.640 0.001 0.000 0.247 76 D C -0.643 175.581 176.300 -0.126 0.000 1.027 76 D CA -0.297 53.669 54.000 -0.058 0.000 0.861 76 D CB 1.892 42.645 40.800 -0.079 0.000 1.202 76 D HN 0.174 nan 8.370 nan 0.000 0.453 77 V N 0.584 120.257 119.914 -0.402 0.000 2.686 77 V HA 0.737 4.858 4.120 0.001 0.000 0.306 77 V C -0.616 175.180 176.094 -0.497 0.000 1.065 77 V CA -0.902 61.003 62.300 -0.658 0.000 0.894 77 V CB 1.898 32.823 31.823 -1.497 0.000 1.004 77 V HN 0.706 nan 8.190 nan 0.000 0.424 78 A N 5.939 128.574 122.820 -0.309 0.000 2.340 78 A HA 0.870 5.190 4.320 0.001 0.000 0.297 78 A C -1.066 176.372 177.584 -0.242 0.000 1.195 78 A CA -0.381 51.541 52.037 -0.190 0.000 0.769 78 A CB 0.696 19.674 19.000 -0.036 0.000 1.163 78 A HN 0.767 nan 8.150 nan 0.000 0.472 79 L N 1.828 122.917 121.223 -0.223 0.000 2.329 79 L HA 0.524 4.865 4.340 0.001 0.000 0.279 79 L C -1.096 175.643 176.870 -0.218 0.000 1.014 79 L CA -0.748 53.913 54.840 -0.299 0.000 0.814 79 L CB 2.116 43.960 42.059 -0.358 0.000 1.257 79 L HN 0.641 nan 8.230 nan 0.000 0.424 80 D N 2.287 122.492 120.400 -0.325 0.000 2.471 80 D HA 0.500 5.141 4.640 0.001 0.000 0.245 80 D C -0.681 175.399 176.300 -0.367 0.000 1.116 80 D CA -0.174 53.689 54.000 -0.229 0.000 0.853 80 D CB 1.443 42.136 40.800 -0.178 0.000 1.123 80 D HN 0.066 nan 8.370 nan 0.000 0.540 84 N N 1.299 120.065 118.700 0.110 0.000 2.396 84 N HA -0.049 4.692 4.740 0.001 0.000 0.180 84 N C 1.003 176.577 175.510 0.106 0.000 1.028 84 N CA 1.069 54.219 53.050 0.167 0.000 0.893 84 N CB 0.235 38.827 38.487 0.174 0.000 0.967 84 N HN 0.588 nan 8.380 nan 0.000 0.440 85 E N 0.410 120.653 120.200 0.072 0.000 2.476 85 E HA 0.133 4.483 4.350 0.001 0.000 0.196 85 E C -0.373 176.256 176.600 0.049 0.000 1.029 85 E CA -0.150 56.278 56.400 0.047 0.000 0.896 85 E CB 0.263 29.976 29.700 0.021 0.000 1.012 85 E HN 0.133 nan 8.360 nan 0.000 0.475 86 K N 1.411 121.856 120.400 0.076 0.000 3.071 86 K HA -0.192 4.129 4.320 0.001 0.000 0.262 86 K C -0.435 176.196 176.600 0.052 0.000 0.977 86 K CA 0.750 57.090 56.287 0.090 0.000 0.721 86 K CB -0.865 31.690 32.500 0.091 0.000 1.293 86 K HN 0.002 nan 8.250 nan 0.000 0.475 87 K N 0.348 120.758 120.400 0.017 0.000 2.443 87 K HA 0.626 4.946 4.320 0.001 0.000 0.251 87 K C -0.674 175.850 176.600 -0.127 0.000 0.972 87 K CA -0.847 55.425 56.287 -0.026 0.000 0.833 87 K CB 2.354 34.858 32.500 0.006 0.000 1.317 87 K HN 0.177 nan 8.250 nan 0.000 0.441 88 L N 0.171 121.263 121.223 -0.218 0.000 2.415 88 L HA 0.508 4.849 4.340 0.001 0.000 0.256 88 L C -1.470 175.240 176.870 -0.267 0.000 1.010 88 L CA -0.622 53.932 54.840 -0.477 0.000 0.826 88 L CB 2.405 43.810 42.059 -1.089 0.000 1.405 88 L HN 0.658 nan 8.230 nan 0.000 0.410 89 H N 1.745 120.544 119.070 -0.452 0.000 2.689 89 H HA 0.653 5.210 4.556 0.001 0.000 0.346 89 H C -1.348 173.707 175.328 -0.454 0.000 1.037 89 H CA -0.111 55.646 56.048 -0.484 0.000 1.234 89 H CB 2.118 31.475 29.762 -0.674 0.000 1.572 89 H HN 0.880 nan 8.280 nan 0.000 0.524 90 G N 2.452 110.905 108.800 -0.579 0.000 2.566 90 G HA2 0.428 4.389 3.960 0.001 0.000 0.311 90 G HA3 0.428 4.389 3.960 0.001 0.000 0.311 90 G C -1.088 173.465 174.900 -0.579 0.000 1.322 90 G CA -0.524 44.323 45.100 -0.421 0.000 0.969 90 G HN 0.511 nan 8.290 nan 0.000 0.490 91 T N 2.164 116.445 114.554 -0.455 0.000 2.786 91 T HA 0.505 4.856 4.350 0.001 0.000 0.283 91 T C -0.060 174.196 174.700 -0.739 0.000 0.992 91 T CA -0.095 61.629 62.100 -0.627 0.000 0.954 91 T CB 0.990 69.503 68.868 -0.591 0.000 0.934 91 T HN 0.350 nan 8.240 nan 0.000 0.440 92 I N 3.381 123.464 120.570 -0.811 0.000 2.378 92 I HA 0.427 4.598 4.170 0.001 0.000 0.291 92 I C -0.928 174.701 176.117 -0.813 0.000 0.992 92 I CA -0.882 59.957 61.300 -0.769 0.000 1.154 92 I CB 1.228 38.765 38.000 -0.771 0.000 1.315 92 I HN 0.548 nan 8.210 nan 0.000 0.448 93 F N 6.151 125.838 119.950 -0.438 0.000 2.293 93 F HA 0.424 4.952 4.527 0.001 0.000 0.370 93 F C -0.250 175.398 175.800 -0.253 0.000 1.090 93 F CA -0.555 57.296 58.000 -0.249 0.000 1.133 93 F CB 0.163 39.071 39.000 -0.153 0.000 1.360 93 F HN 0.191 nan 8.300 nan 0.000 0.489 94 F N 3.900 123.875 119.950 0.042 0.000 2.410 94 F HA 0.422 4.950 4.527 0.002 0.000 0.348 94 F C -1.929 173.836 175.800 -0.058 0.000 1.106 94 F CA -2.758 55.223 58.000 -0.032 0.000 1.163 94 F CB 0.457 39.418 39.000 -0.066 0.000 1.129 94 F HN 0.240 nan 8.300 nan 0.000 0.516 95 P HA -0.025 nan 4.420 nan 0.000 0.267 95 P C 0.534 177.805 177.300 -0.047 0.000 1.200 95 P CA -0.148 62.942 63.100 -0.018 0.000 0.772 95 P CB 0.751 32.460 31.700 0.016 0.000 0.855 96 K N 3.861 124.271 120.400 0.017 0.000 2.127 96 K HA -0.175 4.146 4.320 0.001 0.000 0.208 96 K C 1.645 178.259 176.600 0.023 0.000 1.047 96 K CA 1.953 58.261 56.287 0.035 0.000 0.927 96 K CB -0.973 31.577 32.500 0.082 0.000 0.716 96 K HN 0.672 nan 8.250 nan 0.000 0.450 97 W N -0.193 121.113 121.300 0.010 0.000 2.392 97 W HA -0.091 4.569 4.660 0.000 0.000 0.279 97 W C 1.202 177.698 176.519 -0.038 0.000 1.225 97 W CA 0.816 58.160 57.345 -0.001 0.000 1.233 97 W CB -0.763 28.789 29.460 0.153 0.000 1.122 97 W HN -0.108 nan 8.180 nan 0.000 0.561 98 V N 1.555 121.016 119.914 -0.754 0.000 2.453 98 V HA -0.266 3.854 4.120 0.001 0.000 0.247 98 V C 2.582 178.420 176.094 -0.428 0.000 1.048 98 V CA 2.408 64.260 62.300 -0.747 0.000 1.049 98 V CB -0.915 30.502 31.823 -0.676 0.000 0.672 98 V HN 0.203 nan 8.190 nan 0.000 0.457 99 E N 0.861 120.860 120.200 -0.334 0.000 2.106 99 E HA -0.257 4.094 4.350 0.001 0.000 0.192 99 E C 2.221 178.679 176.600 -0.237 0.000 0.984 99 E CA 1.535 57.772 56.400 -0.272 0.000 0.806 99 E CB 0.020 29.617 29.700 -0.172 0.000 0.750 99 E HN 0.876 nan 8.360 nan 0.000 0.458 100 E N -1.099 118.937 120.200 -0.273 0.000 2.230 100 E HA -0.111 4.240 4.350 0.001 0.000 0.192 100 E C 0.202 176.469 176.600 -0.555 0.000 0.987 100 E CA 0.792 56.943 56.400 -0.416 0.000 0.841 100 E CB -0.046 29.341 29.700 -0.522 0.000 0.783 100 E HN 0.402 nan 8.360 nan 0.000 0.481 101 H N 0.787 119.790 119.070 -0.112 0.000 2.535 101 H HA 0.198 4.754 4.556 0.001 0.000 0.232 101 H C -2.029 173.253 175.328 -0.077 0.000 1.405 101 H CA -1.816 54.178 56.048 -0.092 0.000 1.224 101 H CB 1.130 30.817 29.762 -0.126 0.000 1.763 101 H HN 0.130 nan 8.280 nan 0.000 0.529 102 P HA -0.235 nan 4.420 nan 0.000 0.218 102 P C 1.563 178.835 177.300 -0.048 0.000 1.149 102 P CA 1.226 64.250 63.100 -0.126 0.000 0.817 102 P CB 0.524 32.109 31.700 -0.191 0.000 0.785 103 E N 0.943 121.138 120.200 -0.008 0.000 2.160 103 E HA -0.184 4.167 4.350 0.001 0.000 0.195 103 E C 2.051 178.672 176.600 0.036 0.000 0.991 103 E CA 1.059 57.463 56.400 0.006 0.000 0.810 103 E CB -1.367 28.340 29.700 0.010 0.000 0.742 103 E HN 0.304 nan 8.360 nan 0.000 0.466 104 I N 2.111 122.738 120.570 0.093 0.000 2.264 104 I HA -0.233 3.937 4.170 0.001 0.000 0.248 104 I C 2.690 178.887 176.117 0.133 0.000 1.111 104 I CA 2.005 63.390 61.300 0.143 0.000 1.382 104 I CB -0.505 37.689 38.000 0.323 0.000 1.060 104 I HN 0.289 nan 8.210 nan 0.000 0.418 105 T N -2.050 112.578 114.554 0.122 0.000 3.081 105 T HA 0.112 4.462 4.350 0.001 0.000 0.255 105 T C 0.779 175.517 174.700 0.064 0.000 1.113 105 T CA -0.021 62.143 62.100 0.106 0.000 1.082 105 T CB -0.412 68.496 68.868 0.066 0.000 0.939 105 T HN 0.010 nan 8.240 nan 0.000 0.506 106 V N 2.515 122.450 119.914 0.035 0.000 2.287 106 V HA 0.518 4.639 4.120 0.001 0.000 0.246 106 V C 0.411 176.540 176.094 0.057 0.000 1.165 106 V CA 0.117 62.438 62.300 0.035 0.000 1.088 106 V CB -0.838 30.986 31.823 0.003 0.000 1.242 106 V HN 0.689 nan 8.190 nan 0.000 0.497 107 T N 2.857 117.467 114.554 0.093 0.000 2.663 107 T HA 0.255 4.606 4.350 0.001 0.000 0.305 107 T C -1.641 173.127 174.700 0.113 0.000 1.660 107 T CA -0.532 61.646 62.100 0.130 0.000 0.976 107 T CB 0.868 69.769 68.868 0.055 0.000 1.705 107 T HN 0.293 nan 8.240 nan 0.000 0.494 108 Y N 2.913 123.152 120.300 -0.102 0.000 2.637 108 Y HA 0.272 4.823 4.550 0.001 0.000 0.350 108 Y C 1.599 177.316 175.900 -0.305 0.000 1.069 108 Y CA -0.123 57.615 58.100 -0.604 0.000 1.397 108 Y CB 0.509 38.615 38.460 -0.590 0.000 1.163 108 Y HN 0.792 nan 8.280 nan 0.000 0.527 109 Q N 3.744 123.296 119.800 -0.413 0.000 2.135 109 Q HA -0.255 4.086 4.340 0.001 0.000 0.204 109 Q C 1.090 176.814 176.000 -0.461 0.000 0.981 109 Q CA 2.239 57.871 55.803 -0.287 0.000 0.856 109 Q CB 0.130 28.758 28.738 -0.184 0.000 0.902 109 Q HN 0.821 nan 8.270 nan 0.000 0.425 110 N N 0.443 118.578 118.700 -0.942 0.000 2.272 110 N HA -0.180 4.561 4.740 0.001 0.000 0.185 110 N C 1.124 176.239 175.510 -0.659 0.000 1.014 110 N CA 1.357 53.898 53.050 -0.848 0.000 0.870 110 N CB -0.064 37.736 38.487 -1.145 0.000 0.975 110 N HN 0.268 nan 8.380 nan 0.000 0.433 111 E N -0.281 119.482 120.200 -0.728 0.000 2.502 111 E HA -0.010 4.340 4.350 0.001 0.000 0.194 111 E C -0.289 175.848 176.600 -0.770 0.000 1.062 111 E CA 0.584 56.623 56.400 -0.601 0.000 0.867 111 E CB 0.139 29.536 29.700 -0.505 0.000 0.888 111 E HN 0.438 nan 8.360 nan 0.000 0.510 112 H N -0.587 118.383 119.070 -0.167 0.000 3.074 112 H HA 0.123 4.680 4.556 0.002 0.000 0.227 112 H C 0.779 176.071 175.328 -0.060 0.000 1.365 112 H CA -0.260 55.739 56.048 -0.082 0.000 1.078 112 H CB 0.392 30.127 29.762 -0.046 0.000 2.347 112 H HN 0.099 nan 8.280 nan 0.000 0.567 113 I N 0.540 121.099 120.570 -0.019 0.000 2.208 113 I HA -0.221 3.950 4.170 0.001 0.000 0.245 113 I C 1.699 177.833 176.117 0.028 0.000 1.097 113 I CA 1.242 62.542 61.300 -0.000 0.000 1.363 113 I CB -0.327 37.651 38.000 -0.037 0.000 1.051 113 I HN 0.209 nan 8.210 nan 0.000 0.413 114 D N 0.723 121.133 120.400 0.016 0.000 2.117 114 D HA -0.109 4.531 4.640 0.001 0.000 0.197 114 D C 1.350 177.662 176.300 0.019 0.000 0.987 114 D CA 0.543 54.551 54.000 0.013 0.000 0.829 114 D CB -0.334 40.468 40.800 0.003 0.000 0.961 114 D HN 0.129 nan 8.370 nan 0.000 0.460 118 Q N 0.882 120.625 119.800 -0.096 0.000 2.119 118 Q HA 0.067 4.408 4.340 0.001 0.000 0.201 118 Q C 2.008 177.849 176.000 -0.264 0.000 0.972 118 Q CA 1.461 57.176 55.803 -0.146 0.000 0.847 118 Q CB -0.223 28.448 28.738 -0.111 0.000 0.903 118 Q HN 0.082 nan 8.270 nan 0.000 0.433 119 S N 1.183 116.678 115.700 -0.342 0.000 2.387 119 S HA -0.119 4.351 4.470 0.001 0.000 0.226 119 S C 1.785 175.797 174.600 -0.980 0.000 1.026 119 S CA 1.197 59.032 58.200 -0.608 0.000 0.972 119 S CB -0.145 62.589 63.200 -0.777 0.000 0.814 119 S HN 0.516 nan 8.310 nan 0.000 0.477 120 R N 1.229 121.245 120.500 -0.807 0.000 2.235 120 R HA 0.070 4.411 4.340 0.001 0.000 0.213 120 R C 1.082 177.219 176.300 -0.272 0.000 1.059 120 R CA 1.095 56.856 56.100 -0.565 0.000 0.997 120 R CB -0.206 30.128 30.300 0.056 0.000 0.884 120 R HN 0.271 nan 8.270 nan 0.000 0.462 121 E N 1.199 121.250 120.200 -0.248 0.000 2.307 121 E HA -0.053 4.298 4.350 0.001 0.000 0.195 121 E C 1.449 177.928 176.600 -0.202 0.000 0.975 121 E CA 0.604 56.910 56.400 -0.156 0.000 0.878 121 E CB 0.162 29.795 29.700 -0.111 0.000 0.845 121 E HN 0.240 nan 8.360 nan 0.000 0.488 122 K N 0.407 120.606 120.400 -0.336 0.000 2.076 122 K HA -0.038 4.283 4.320 0.001 0.000 0.204 122 K C 0.316 176.646 176.600 -0.449 0.000 1.051 122 K CA 0.858 56.869 56.287 -0.459 0.000 0.949 122 K CB -0.140 31.936 32.500 -0.708 0.000 0.726 122 K HN -0.094 nan 8.250 nan 0.000 0.443 123 Y N 0.160 120.352 120.300 -0.180 0.000 2.480 123 Y HA 0.570 5.121 4.550 0.001 0.000 0.323 123 Y C 0.292 176.219 175.900 0.045 0.000 1.267 123 Y CA -1.311 56.776 58.100 -0.023 0.000 1.336 123 Y CB 0.631 39.140 38.460 0.082 0.000 1.361 123 Y HN 0.060 nan 8.280 nan 0.000 0.518 124 A N 0.302 123.327 122.820 0.342 0.000 2.462 124 A HA 0.289 4.610 4.320 0.001 0.000 0.243 124 A C 0.701 178.424 177.584 0.231 0.000 1.076 124 A CA 0.239 52.415 52.037 0.231 0.000 0.773 124 A CB -0.154 18.967 19.000 0.201 0.000 1.010 124 A HN 0.881 nan 8.150 nan 0.000 0.493 125 T N 1.021 115.611 114.554 0.061 0.000 3.033 125 T HA 0.171 4.521 4.350 0.001 0.000 0.248 125 T C -0.269 174.164 174.700 -0.445 0.000 1.040 125 T CA 1.198 63.172 62.100 -0.210 0.000 1.133 125 T CB -0.176 68.380 68.868 -0.520 0.000 0.895 125 T HN 0.570 nan 8.240 nan 0.000 0.465 126 Y N 1.595 121.979 120.300 0.141 0.000 2.468 126 Y HA 0.522 5.072 4.550 0.001 0.000 0.342 126 Y C -2.306 173.647 175.900 0.088 0.000 1.021 126 Y CA -3.244 54.918 58.100 0.103 0.000 1.079 126 Y CB 0.621 39.129 38.460 0.080 0.000 1.226 126 Y HN -0.093 nan 8.280 nan 0.000 0.460 127 P HA 0.177 nan 4.420 nan 0.000 0.278 127 P C -0.921 176.485 177.300 0.177 0.000 1.238 127 P CA -0.664 62.577 63.100 0.234 0.000 0.794 127 P CB 1.093 32.879 31.700 0.143 0.000 0.955 128 K N 1.456 121.983 120.400 0.212 0.000 2.355 128 K HA 0.161 4.481 4.320 0.001 0.000 0.270 128 K C 0.035 176.716 176.600 0.135 0.000 1.003 128 K CA -0.574 55.813 56.287 0.167 0.000 0.957 128 K CB 0.270 32.902 32.500 0.221 0.000 0.939 128 K HN 0.418 nan 8.250 nan 0.000 0.482 129 L N 3.515 124.823 121.223 0.141 0.000 2.261 129 L HA 0.173 4.514 4.340 0.001 0.000 0.289 129 L C -0.957 175.995 176.870 0.137 0.000 1.059 129 L CA -0.346 54.569 54.840 0.125 0.000 0.816 129 L CB 0.944 43.069 42.059 0.110 0.000 1.191 129 L HN 0.215 nan 8.230 nan 0.000 0.431 130 V N 6.122 126.050 119.914 0.023 0.000 2.370 130 V HA 0.410 4.531 4.120 0.001 0.000 0.279 130 V C -0.177 175.785 176.094 -0.220 0.000 1.029 130 V CA -0.581 61.636 62.300 -0.139 0.000 0.870 130 V CB 1.553 33.315 31.823 -0.101 0.000 0.984 130 V HN 0.484 nan 8.190 nan 0.000 0.451 131 V N 7.622 127.320 119.914 -0.361 0.000 2.276 131 V HA 0.354 4.475 4.120 0.001 0.000 0.268 131 V C -2.511 173.237 176.094 -0.576 0.000 1.032 131 V CA -1.416 60.629 62.300 -0.425 0.000 0.810 131 V CB 1.520 33.103 31.823 -0.399 0.000 1.060 131 V HN 0.766 nan 8.190 nan 0.000 0.446 132 P HA 0.586 nan 4.420 nan 0.000 0.298 132 P C -0.739 176.241 177.300 -0.533 0.000 1.365 132 P CA -0.261 62.558 63.100 -0.469 0.000 0.835 132 P CB 1.437 32.994 31.700 -0.239 0.000 0.948 133 E N 2.623 122.300 120.200 -0.871 0.000 2.308 133 E HA 0.347 4.698 4.350 0.001 0.000 0.275 133 E C -0.568 175.609 176.600 -0.705 0.000 0.890 133 E CA -0.684 55.346 56.400 -0.617 0.000 0.754 133 E CB 1.611 30.995 29.700 -0.526 0.000 1.207 133 E HN 0.225 nan 8.360 nan 0.000 0.426 134 F N 1.246 121.042 119.950 -0.257 0.000 2.444 134 F HA 0.446 4.974 4.527 0.002 0.000 0.331 134 F C 0.906 176.669 175.800 -0.061 0.000 1.167 134 F CA 0.250 58.177 58.000 -0.122 0.000 1.262 134 F CB 0.787 39.774 39.000 -0.021 0.000 1.196 134 F HN 0.451 nan 8.300 nan 0.000 0.583 135 A N 1.878 124.728 122.820 0.049 0.000 2.556 135 A HA 0.582 4.903 4.320 0.001 0.000 0.294 135 A C -1.254 176.303 177.584 -0.045 0.000 1.091 135 A CA -0.993 50.994 52.037 -0.083 0.000 0.704 135 A CB 1.308 20.034 19.000 -0.457 0.000 1.300 135 A HN 0.651 nan 8.150 nan 0.000 0.406 136 N N 0.995 119.703 118.700 0.014 0.000 2.419 136 N HA 0.410 5.151 4.740 0.001 0.000 0.277 136 N C -0.921 174.653 175.510 0.107 0.000 1.006 136 N CA -0.143 52.934 53.050 0.045 0.000 0.923 136 N CB 1.559 40.078 38.487 0.054 0.000 1.140 136 N HN 0.577 nan 8.380 nan 0.000 0.488 137 I N 1.443 122.089 120.570 0.127 0.000 2.396 137 I HA 0.018 4.188 4.170 0.001 0.000 0.289 137 I C 1.659 177.900 176.117 0.206 0.000 1.056 137 I CA 0.070 61.515 61.300 0.241 0.000 1.365 137 I CB 0.767 38.943 38.000 0.293 0.000 1.407 137 I HN 0.590 nan 8.210 nan 0.000 0.509 138 T N 2.715 117.408 114.554 0.231 0.000 3.023 138 T HA 0.161 4.511 4.350 0.001 0.000 0.253 138 T C -0.100 174.749 174.700 0.247 0.000 1.038 138 T CA -0.014 62.198 62.100 0.186 0.000 0.962 138 T CB 0.047 68.999 68.868 0.139 0.000 1.018 138 T HN 0.541 nan 8.240 nan 0.000 0.521 142 D N 1.220 121.379 120.400 -0.402 0.000 2.456 142 D HA 0.540 5.181 4.640 0.001 0.000 0.219 142 D C 1.133 176.971 176.300 -0.770 0.000 1.126 142 D CA 0.204 53.940 54.000 -0.440 0.000 0.890 142 D CB 1.175 41.816 40.800 -0.264 0.000 1.025 142 D HN 0.522 nan 8.370 nan 0.000 0.511 143 A N 2.825 125.093 122.820 -0.919 0.000 2.132 143 A HA 0.517 4.838 4.320 0.001 0.000 0.213 143 A C 1.278 178.588 177.584 -0.457 0.000 1.154 143 A CA 0.654 52.001 52.037 -1.149 0.000 0.753 143 A CB -0.541 17.787 19.000 -1.120 0.000 0.826 143 A HN 0.906 nan 8.150 nan 0.000 0.469 144 G N -0.848 107.794 108.800 -0.264 0.000 2.787 144 G HA2 -0.147 3.813 3.960 0.001 0.000 0.685 144 G HA3 -0.147 3.813 3.960 0.001 0.000 0.685 144 G C -0.568 174.329 174.900 -0.005 0.000 1.437 144 G CA -0.307 44.723 45.100 -0.116 0.000 0.872 144 G HN 0.601 nan 8.290 nan 0.000 0.566 145 Q N 0.545 120.334 119.800 -0.019 0.000 2.306 145 Q HA 0.393 4.734 4.340 0.001 0.000 0.241 145 Q C 0.884 176.895 176.000 0.019 0.000 0.948 145 Q CA -0.181 55.604 55.803 -0.029 0.000 0.886 145 Q CB 0.436 29.133 28.738 -0.068 0.000 1.227 145 Q HN 0.696 nan 8.270 nan 0.000 0.457 146 N N 1.543 120.243 118.700 -0.001 0.000 2.735 146 N HA -0.192 4.549 4.740 0.001 0.000 0.248 146 N C -0.994 174.576 175.510 0.101 0.000 1.083 146 N CA 0.581 53.647 53.050 0.027 0.000 0.703 146 N CB -1.154 37.331 38.487 -0.003 0.000 1.005 146 N HN 0.576 nan 8.380 nan 0.000 0.550 147 N N 1.574 120.391 118.700 0.196 0.000 2.469 147 N HA 0.079 4.820 4.740 0.001 0.000 0.239 147 N C 0.785 176.396 175.510 0.168 0.000 1.053 147 N CA -0.080 53.070 53.050 0.166 0.000 0.937 147 N CB 0.643 39.172 38.487 0.070 0.000 1.163 147 N HN 0.022 nan 8.380 nan 0.000 0.509 148 E N 1.913 122.189 120.200 0.127 0.000 2.482 148 E HA -0.057 4.294 4.350 0.001 0.000 0.196 148 E C 0.120 176.786 176.600 0.110 0.000 1.047 148 E CA 0.413 56.883 56.400 0.115 0.000 0.869 148 E CB 0.302 30.046 29.700 0.073 0.000 0.836 148 E HN 0.589 nan 8.360 nan 0.000 0.520 149 D N 0.059 120.532 120.400 0.122 0.000 2.234 149 D HA -0.064 4.577 4.640 0.001 0.000 0.205 149 D C 1.943 178.364 176.300 0.202 0.000 0.962 149 D CA 0.273 54.370 54.000 0.162 0.000 0.855 149 D CB 0.182 41.128 40.800 0.242 0.000 0.951 149 D HN -0.045 nan 8.370 nan 0.000 0.500 150 V N 0.875 120.823 119.914 0.056 0.000 2.231 150 V HA -0.177 3.944 4.120 0.001 0.000 0.248 150 V C 1.063 177.175 176.094 0.029 0.000 1.054 150 V CA 1.038 63.280 62.300 -0.097 0.000 1.015 150 V CB -0.131 31.162 31.823 -0.883 0.000 0.638 150 V HN 0.189 nan 8.190 nan 0.000 0.444 151 I N 1.045 121.644 120.570 0.048 0.000 2.460 151 I HA 0.295 4.466 4.170 0.001 0.000 0.277 151 I C 0.389 176.610 176.117 0.173 0.000 1.057 151 I CA 0.468 61.836 61.300 0.112 0.000 1.179 151 I CB 0.612 38.743 38.000 0.218 0.000 1.329 151 I HN 0.385 nan 8.210 nan 0.000 0.478 152 S N 3.584 119.298 115.700 0.024 0.000 3.053 152 S HA 0.362 4.833 4.470 0.001 0.000 0.255 152 S C -0.058 174.418 174.600 -0.208 0.000 0.976 152 S CA -0.563 57.668 58.200 0.051 0.000 1.159 152 S CB 0.307 63.559 63.200 0.088 0.000 1.110 152 S HN 0.677 nan 8.310 nan 0.000 0.633 153 E N 0.021 119.771 120.200 -0.750 0.000 2.437 153 E HA 0.728 5.079 4.350 0.001 0.000 0.280 153 E C -0.766 174.875 176.600 -1.599 0.000 1.044 153 E CA -1.405 54.467 56.400 -0.880 0.000 0.826 153 E CB 0.818 30.332 29.700 -0.309 0.000 1.358 153 E HN 0.194 nan 8.360 nan 0.000 0.459 154 A N 1.437 123.598 122.820 -1.098 0.000 2.425 154 A HA 0.444 4.765 4.320 0.001 0.000 0.242 154 A C -2.039 175.212 177.584 -0.555 0.000 1.077 154 A CA -0.909 50.537 52.037 -0.985 0.000 0.781 154 A CB -0.501 18.369 19.000 -0.217 0.000 1.020 154 A HN 0.507 nan 8.150 nan 0.000 0.494 155 P HA 0.317 nan 4.420 nan 0.000 0.271 155 P C -1.209 176.035 177.300 -0.094 0.000 1.218 155 P CA 0.474 63.380 63.100 -0.324 0.000 0.780 155 P CB 0.282 31.721 31.700 -0.436 0.000 0.901 156 Y N -1.383 118.874 120.300 -0.072 0.000 2.602 156 Y HA 0.499 5.049 4.550 0.001 0.000 0.342 156 Y C 1.642 177.533 175.900 -0.016 0.000 1.029 156 Y CA -1.399 56.673 58.100 -0.047 0.000 1.080 156 Y CB 0.759 39.183 38.460 -0.059 0.000 1.284 156 Y HN 0.256 nan 8.280 nan 0.000 0.485 157 K N 0.229 120.723 120.400 0.158 0.000 2.059 157 K HA -0.154 4.167 4.320 0.001 0.000 0.212 157 K C 0.248 176.845 176.600 -0.004 0.000 1.050 157 K CA 1.897 58.220 56.287 0.061 0.000 0.927 157 K CB 0.019 32.561 32.500 0.070 0.000 0.714 157 K HN 0.810 nan 8.250 nan 0.000 0.447 161 N N 0.690 119.239 118.700 -0.252 0.000 2.084 161 N HA -0.131 4.610 4.740 0.001 0.000 0.190 161 N C 1.153 176.579 175.510 -0.141 0.000 1.030 161 N CA 1.781 54.740 53.050 -0.152 0.000 0.849 161 N CB -0.493 37.939 38.487 -0.092 0.000 1.012 161 N HN 0.324 nan 8.380 nan 0.000 0.423 162 D N 0.623 120.938 120.400 -0.142 0.000 2.123 162 D HA -0.083 4.558 4.640 0.001 0.000 0.196 162 D C 2.092 178.307 176.300 -0.141 0.000 0.992 162 D CA 0.600 54.549 54.000 -0.084 0.000 0.833 162 D CB -0.232 40.577 40.800 0.016 0.000 0.954 162 D HN 0.319 nan 8.370 nan 0.000 0.455 163 I N 0.454 120.843 120.570 -0.303 0.000 2.202 163 I HA -0.195 3.976 4.170 0.001 0.000 0.242 163 I C 2.496 178.387 176.117 -0.378 0.000 1.091 163 I CA 0.907 61.967 61.300 -0.400 0.000 1.368 163 I CB -0.119 37.512 38.000 -0.615 0.000 1.058 163 I HN -0.115 nan 8.210 nan 0.000 0.410 164 R N 0.679 120.967 120.500 -0.354 0.000 2.115 164 R HA -0.094 4.246 4.340 0.001 0.000 0.230 164 R C 1.535 177.840 176.300 0.008 0.000 1.111 164 R CA 1.050 57.077 56.100 -0.122 0.000 0.976 164 R CB -0.316 29.947 30.300 -0.061 0.000 0.870 164 R HN 0.383 nan 8.270 nan 0.000 0.445 165 N N -0.307 118.375 118.700 -0.030 0.000 2.461 165 N HA 0.009 4.750 4.740 0.001 0.000 0.188 165 N C 0.704 176.228 175.510 0.023 0.000 1.134 165 N CA 0.956 54.009 53.050 0.005 0.000 0.878 165 N CB 0.839 39.319 38.487 -0.011 0.000 0.972 165 N HN 0.375 nan 8.380 nan 0.000 0.456 166 G N 1.061 109.880 108.800 0.031 0.000 2.176 166 G HA2 -0.317 3.643 3.960 0.001 0.000 0.252 166 G HA3 -0.317 3.643 3.960 0.001 0.000 0.252 166 G C 0.781 175.692 174.900 0.018 0.000 1.024 166 G CA 0.395 45.528 45.100 0.055 0.000 0.755 166 G HN 0.395 nan 8.290 nan 0.000 0.507 167 K N -1.619 118.777 120.400 -0.007 0.000 2.354 167 K HA 0.257 4.577 4.320 0.001 0.000 0.194 167 K C 1.611 178.177 176.600 -0.057 0.000 1.038 167 K CA 0.307 56.580 56.287 -0.022 0.000 1.052 167 K CB 0.371 32.865 32.500 -0.010 0.000 0.861 167 K HN 0.435 nan 8.250 nan 0.000 0.535 168 Y N 0.064 120.207 120.300 -0.261 0.000 2.396 168 Y HA 0.181 4.731 4.550 0.001 0.000 0.292 168 Y C 0.042 175.604 175.900 -0.563 0.000 1.128 168 Y CA 0.185 58.002 58.100 -0.472 0.000 1.194 168 Y CB 0.611 38.631 38.460 -0.733 0.000 1.124 168 Y HN -0.255 nan 8.280 nan 0.000 0.543 169 F N 1.614 121.502 119.950 -0.105 0.000 2.425 169 F HA 0.291 4.819 4.527 0.002 0.000 0.331 169 F C 0.345 176.036 175.800 -0.182 0.000 1.085 169 F CA -1.633 56.221 58.000 -0.245 0.000 1.028 169 F CB 0.530 39.204 39.000 -0.544 0.000 1.177 169 F HN 0.051 nan 8.300 nan 0.000 0.487 170 D N 0.590 121.026 120.400 0.059 0.000 2.469 170 D HA 0.137 4.778 4.640 0.001 0.000 0.278 170 D C 0.630 176.941 176.300 0.019 0.000 1.231 170 D CA -0.285 53.730 54.000 0.024 0.000 1.075 170 D CB 0.270 41.084 40.800 0.024 0.000 1.121 170 D HN 0.431 nan 8.370 nan 0.000 0.571 171 Q N -0.972 118.836 119.800 0.013 0.000 2.291 171 Q HA 0.045 4.385 4.340 0.001 0.000 0.205 171 Q C 0.641 176.635 176.000 -0.011 0.000 0.970 171 Q CA 1.082 56.892 55.803 0.012 0.000 0.876 171 Q CB -0.323 28.421 28.738 0.011 0.000 0.935 171 Q HN 0.385 nan 8.270 nan 0.000 0.455 172 N N -0.518 118.144 118.700 -0.063 0.000 2.268 172 N HA 0.030 4.771 4.740 0.001 0.000 0.204 172 N C -0.744 174.554 175.510 -0.354 0.000 1.124 172 N CA -0.068 52.865 53.050 -0.195 0.000 0.838 172 N CB 0.256 38.618 38.487 -0.208 0.000 0.994 172 N HN 0.205 nan 8.380 nan 0.000 0.489 173 Y N 0.478 120.600 120.300 -0.297 0.000 3.477 173 Y HA -0.345 4.206 4.550 0.002 0.000 0.216 173 Y C -0.536 175.209 175.900 -0.258 0.000 1.296 173 Y CA 0.515 58.415 58.100 -0.333 0.000 1.535 173 Y CB -2.260 35.931 38.460 -0.447 0.000 1.482 173 Y HN 0.337 nan 8.280 nan 0.000 0.597 174 H N -0.728 118.412 119.070 0.117 0.000 2.670 174 H HA 0.583 5.139 4.556 0.001 0.000 0.361 174 H C 0.151 175.554 175.328 0.126 0.000 1.169 174 H CA -1.370 54.757 56.048 0.131 0.000 1.198 174 H CB 0.890 30.686 29.762 0.057 0.000 1.700 174 H HN 0.058 nan 8.280 nan 0.000 0.542 175 R N 1.637 122.238 120.500 0.169 0.000 2.421 175 R HA -0.002 4.339 4.340 0.001 0.000 0.305 175 R C 0.780 176.962 176.300 -0.198 0.000 1.039 175 R CA -0.070 55.924 56.100 -0.176 0.000 1.003 175 R CB 0.421 30.581 30.300 -0.233 0.000 0.959 175 R HN 0.532 nan 8.270 nan 0.000 0.427 176 L N 2.670 123.708 121.223 -0.308 0.000 2.141 176 L HA -0.208 4.133 4.340 0.001 0.000 0.209 176 L C 1.717 178.458 176.870 -0.215 0.000 1.094 176 L CA 1.136 55.847 54.840 -0.214 0.000 0.763 176 L CB -0.267 41.667 42.059 -0.209 0.000 0.908 176 L HN 0.701 nan 8.230 nan 0.000 0.437 177 N N -0.250 118.265 118.700 -0.308 0.000 2.383 177 N HA -0.045 4.696 4.740 0.001 0.000 0.192 177 N C 0.185 175.594 175.510 -0.168 0.000 1.141 177 N CA 0.211 53.123 53.050 -0.230 0.000 0.851 177 N CB 0.123 38.455 38.487 -0.259 0.000 0.976 177 N HN 0.342 nan 8.380 nan 0.000 0.465 178 K N 0.000 120.310 120.400 -0.150 0.000 2.780 178 K HA 0.000 4.321 4.320 0.001 0.000 0.191 178 K CA 0.000 56.226 56.287 -0.101 0.000 0.838 178 K CB 0.000 32.443 32.500 -0.094 0.000 1.064 178 K HN 0.000 nan 8.250 nan 0.000 0.543