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 2qck_1_A DATA FIRST_RESID 8 DATA SEQUENCE FEGTFKEXFR RHAAGVAIIT VNYNGTPYGF TATSVASLSA QPPRFTFNXA DATA SEQUENCE RSSSSWPAIA NTTHIGVHXL GLDNQELADR FARTKNRFEG DHWELGPYEV DATA SEQUENCE PILKDVAGWL IGKIQXRLSF ENNAVVVVEV VEGQVGEDGT PLLYHSGAYS DATA SEQUENCE QPVPLDYEI 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 8 F HA 0.000 nan 4.527 nan 0.000 0.279 8 F C 0.000 175.854 175.800 0.091 0.000 0.967 8 F CA 0.000 58.035 58.000 0.058 0.000 1.383 8 F CB 0.000 39.019 39.000 0.032 0.000 1.145 9 E N 1.184 121.339 120.200 -0.076 0.000 2.118 9 E HA -0.027 4.324 4.350 0.002 0.000 0.195 9 E C 2.121 178.719 176.600 -0.003 0.000 0.992 9 E CA 2.099 58.434 56.400 -0.109 0.000 0.804 9 E CB -1.720 27.971 29.700 -0.014 0.000 0.741 9 E HN 0.692 nan 8.360 nan 0.000 0.458 10 G N -0.049 108.774 108.800 0.040 0.000 2.414 10 G HA2 -0.206 3.755 3.960 0.002 0.000 0.215 10 G HA3 -0.206 3.755 3.960 0.002 0.000 0.215 10 G C 2.077 177.010 174.900 0.055 0.000 1.188 10 G CA 1.815 46.946 45.100 0.053 0.000 0.783 10 G HN 0.487 nan 8.290 nan 0.000 0.537 11 T N 0.868 115.471 114.554 0.082 0.000 2.684 11 T HA -0.180 4.171 4.350 0.002 0.000 0.267 11 T C 1.941 176.683 174.700 0.069 0.000 1.036 11 T CA 1.413 63.567 62.100 0.090 0.000 1.148 11 T CB -0.347 68.627 68.868 0.177 0.000 0.863 11 T HN 0.238 nan 8.240 nan 0.000 0.436 12 F N 2.041 121.926 119.950 -0.108 0.000 2.069 12 F HA -0.170 4.358 4.527 0.001 0.000 0.298 12 F C 2.619 178.455 175.800 0.060 0.000 1.113 12 F CA 1.483 59.448 58.000 -0.058 0.000 1.214 12 F CB -0.430 38.444 39.000 -0.210 0.000 0.978 12 F HN -0.110 nan 8.300 nan 0.000 0.474 13 K N 0.066 120.482 120.400 0.027 0.000 2.097 13 K HA -0.134 4.187 4.320 0.002 0.000 0.206 13 K C 0.976 177.549 176.600 -0.045 0.000 1.049 13 K CA 1.205 57.473 56.287 -0.032 0.000 0.933 13 K CB -0.708 31.818 32.500 0.044 0.000 0.717 13 K HN 0.497 nan 8.250 nan 0.000 0.442 17 R N 1.250 121.788 120.500 0.064 0.000 2.120 17 R HA -0.018 4.323 4.340 0.002 0.000 0.234 17 R C 1.510 177.873 176.300 0.105 0.000 1.123 17 R CA 1.580 57.713 56.100 0.055 0.000 0.975 17 R CB 0.004 30.306 30.300 0.002 0.000 0.866 17 R HN 0.239 nan 8.270 nan 0.000 0.446 18 R N -1.061 119.478 120.500 0.065 0.000 2.310 18 R HA -0.005 4.336 4.340 0.002 0.000 0.202 18 R C -0.153 176.181 176.300 0.056 0.000 0.933 18 R CA 0.051 56.201 56.100 0.083 0.000 1.054 18 R CB 0.051 30.352 30.300 0.000 0.000 0.985 18 R HN 0.160 nan 8.270 nan 0.000 0.489 19 H N 0.646 119.690 119.070 -0.044 0.000 2.541 19 H HA 0.431 4.988 4.556 0.002 0.000 0.316 19 H C -0.589 174.760 175.328 0.036 0.000 1.043 19 H CA -0.738 55.272 56.048 -0.063 0.000 1.232 19 H CB 0.899 30.582 29.762 -0.132 0.000 1.406 19 H HN 0.138 nan 8.280 nan 0.000 0.469 20 A N 3.723 126.353 122.820 -0.317 0.000 2.296 20 A HA 0.794 5.115 4.320 0.002 0.000 0.264 20 A C -0.495 176.966 177.584 -0.206 0.000 1.097 20 A CA 0.129 52.049 52.037 -0.196 0.000 0.811 20 A CB 0.159 19.005 19.000 -0.256 0.000 1.072 20 A HN 0.943 nan 8.150 nan 0.000 0.495 21 A N -0.691 122.115 122.820 -0.022 0.000 2.604 21 A HA 0.692 5.013 4.320 0.002 0.000 0.295 21 A C 0.068 177.699 177.584 0.078 0.000 1.067 21 A CA -0.041 52.012 52.037 0.026 0.000 0.683 21 A CB 0.670 19.737 19.000 0.112 0.000 1.281 21 A HN 1.992 nan 8.150 nan 0.000 0.407 22 G N -0.511 108.327 108.800 0.062 0.000 2.572 22 G HA2 0.537 4.498 3.960 0.002 0.000 0.261 22 G HA3 0.537 4.498 3.960 0.002 0.000 0.261 22 G C -0.663 174.289 174.900 0.087 0.000 1.197 22 G CA -0.270 44.873 45.100 0.071 0.000 0.870 22 G HN 1.162 nan 8.290 nan 0.000 0.548 23 V N 0.554 120.520 119.914 0.087 0.000 2.448 23 V HA 0.715 4.836 4.120 0.002 0.000 0.295 23 V C 0.435 176.538 176.094 0.015 0.000 1.025 23 V CA -0.469 61.879 62.300 0.080 0.000 0.859 23 V CB 0.794 32.718 31.823 0.168 0.000 0.988 23 V HN 1.135 nan 8.190 nan 0.000 0.431 24 A N 5.423 128.228 122.820 -0.026 0.000 2.387 24 A HA 0.988 5.309 4.320 0.002 0.000 0.303 24 A C -1.012 176.488 177.584 -0.141 0.000 1.145 24 A CA -0.733 51.255 52.037 -0.082 0.000 0.801 24 A CB 1.480 20.406 19.000 -0.122 0.000 1.342 24 A HN 0.719 nan 8.150 nan 0.000 0.440 25 I N 1.100 121.555 120.570 -0.192 0.000 2.498 25 I HA 0.357 4.528 4.170 0.002 0.000 0.290 25 I C -0.903 175.014 176.117 -0.333 0.000 1.032 25 I CA -0.442 60.653 61.300 -0.342 0.000 1.073 25 I CB 1.779 39.433 38.000 -0.576 0.000 1.251 25 I HN 0.388 nan 8.210 nan 0.000 0.426 26 I N 4.675 124.870 120.570 -0.625 0.000 2.392 26 I HA 0.396 4.567 4.170 0.002 0.000 0.295 26 I C 0.241 176.102 176.117 -0.428 0.000 0.985 26 I CA -0.202 60.717 61.300 -0.635 0.000 1.221 26 I CB 1.784 39.057 38.000 -1.211 0.000 1.366 26 I HN 0.602 nan 8.210 nan 0.000 0.467 27 T N 3.081 117.577 114.554 -0.096 0.000 2.893 27 T HA 0.763 5.114 4.350 0.002 0.000 0.291 27 T C -0.713 174.060 174.700 0.123 0.000 1.028 27 T CA -0.848 61.308 62.100 0.093 0.000 0.995 27 T CB 2.309 71.272 68.868 0.158 0.000 1.051 27 T HN 0.397 nan 8.240 nan 0.000 0.470 28 V N 1.676 121.693 119.914 0.170 0.000 3.012 28 V HA 0.657 4.778 4.120 0.002 0.000 0.307 28 V C -1.688 174.489 176.094 0.137 0.000 1.166 28 V CA -0.924 61.464 62.300 0.146 0.000 0.974 28 V CB 2.327 34.233 31.823 0.139 0.000 1.040 28 V HN 1.057 nan 8.190 nan 0.000 0.428 29 N N 4.540 123.312 118.700 0.120 0.000 2.546 29 N HA 0.244 4.985 4.740 0.002 0.000 0.238 29 N C -1.512 174.124 175.510 0.210 0.000 0.984 29 N CA -0.288 52.834 53.050 0.120 0.000 0.935 29 N CB 0.758 39.291 38.487 0.076 0.000 1.122 29 N HN 0.688 nan 8.380 nan 0.000 0.510 30 Y N 4.075 124.433 120.300 0.097 0.000 2.595 30 Y HA 0.234 4.785 4.550 0.001 0.000 0.347 30 Y C 0.258 176.192 175.900 0.057 0.000 1.025 30 Y CA -0.822 57.300 58.100 0.037 0.000 1.295 30 Y CB -0.819 37.604 38.460 -0.061 0.000 1.147 30 Y HN 0.647 nan 8.280 nan 0.000 0.515 31 N N 3.857 122.600 118.700 0.072 0.000 2.714 31 N HA -0.230 4.511 4.740 0.002 0.000 0.252 31 N C 0.906 176.388 175.510 -0.047 0.000 1.014 31 N CA 1.330 54.345 53.050 -0.058 0.000 0.735 31 N CB -0.948 37.398 38.487 -0.235 0.000 0.924 31 N HN 1.074 nan 8.380 nan 0.000 0.540 32 G N -2.824 105.984 108.800 0.013 0.000 2.238 32 G HA2 -0.254 3.707 3.960 0.002 0.000 0.217 32 G HA3 -0.254 3.707 3.960 0.002 0.000 0.217 32 G C 0.155 175.053 174.900 -0.004 0.000 0.996 32 G CA 0.204 45.307 45.100 0.005 0.000 0.632 32 G HN 0.427 nan 8.290 nan 0.000 0.503 33 T N 4.370 118.932 114.554 0.014 0.000 2.771 33 T HA 0.612 4.963 4.350 0.002 0.000 0.281 33 T C -2.595 172.034 174.700 -0.118 0.000 0.982 33 T CA -0.931 61.132 62.100 -0.061 0.000 0.978 33 T CB 2.839 71.696 68.868 -0.019 0.000 0.930 33 T HN 0.175 nan 8.240 nan 0.000 0.447 34 P HA 0.335 nan 4.420 nan 0.000 0.280 34 P C -1.413 175.408 177.300 -0.798 0.000 1.244 34 P CA -0.371 62.232 63.100 -0.829 0.000 0.784 34 P CB 0.557 31.115 31.700 -1.903 0.000 0.913 35 Y N 0.961 121.108 120.300 -0.255 0.000 2.570 35 Y HA 0.749 5.301 4.550 0.002 0.000 0.345 35 Y C 0.898 177.071 175.900 0.455 0.000 1.014 35 Y CA -0.137 58.077 58.100 0.190 0.000 1.063 35 Y CB 2.692 41.264 38.460 0.186 0.000 1.272 35 Y HN 0.656 nan 8.280 nan 0.000 0.477 36 G N 1.019 110.297 108.800 0.797 0.000 2.547 36 G HA2 0.594 4.555 3.960 0.002 0.000 0.291 36 G HA3 0.594 4.555 3.960 0.002 0.000 0.291 36 G C -2.192 173.109 174.900 0.668 0.000 1.471 36 G CA -0.860 44.607 45.100 0.611 0.000 0.798 36 G HN 0.629 nan 8.290 nan 0.000 0.504 37 F N -1.670 118.460 119.950 0.300 0.000 2.665 37 F HA 0.745 5.273 4.527 0.001 0.000 0.308 37 F C -0.247 175.618 175.800 0.109 0.000 1.112 37 F CA -1.264 56.881 58.000 0.243 0.000 0.972 37 F CB 0.900 40.005 39.000 0.176 0.000 1.295 37 F HN 0.492 nan 8.300 nan 0.000 0.440 38 T N 2.125 116.811 114.554 0.221 0.000 2.918 38 T HA 0.641 4.992 4.350 0.002 0.000 0.302 38 T C -0.208 174.566 174.700 0.125 0.000 1.045 38 T CA 0.487 62.633 62.100 0.077 0.000 1.114 38 T CB 0.925 69.855 68.868 0.103 0.000 0.965 38 T HN 1.014 nan 8.240 nan 0.000 0.540 39 A N 1.562 124.402 122.820 0.033 0.000 2.488 39 A HA 0.619 4.940 4.320 0.002 0.000 0.298 39 A C 0.692 178.309 177.584 0.056 0.000 1.044 39 A CA -0.778 51.313 52.037 0.090 0.000 0.693 39 A CB 1.256 20.283 19.000 0.045 0.000 1.272 39 A HN 0.803 nan 8.150 nan 0.000 0.402 40 T N -1.760 112.847 114.554 0.088 0.000 3.092 40 T HA 0.152 4.503 4.350 0.002 0.000 0.258 40 T C 0.933 175.717 174.700 0.140 0.000 1.031 40 T CA 0.768 62.928 62.100 0.100 0.000 0.925 40 T CB -0.283 68.648 68.868 0.105 0.000 1.036 40 T HN 1.076 nan 8.240 nan 0.000 0.544 41 S N 0.137 115.943 115.700 0.176 0.000 2.554 41 S HA 0.350 4.821 4.470 0.002 0.000 0.226 41 S C 0.383 175.134 174.600 0.252 0.000 0.980 41 S CA -0.474 57.853 58.200 0.212 0.000 0.939 41 S CB -0.248 63.087 63.200 0.225 0.000 0.832 41 S HN 0.264 nan 8.310 nan 0.000 0.486 42 V N 2.584 122.628 119.914 0.217 0.000 2.585 42 V HA 0.611 4.732 4.120 0.002 0.000 0.296 42 V C 0.450 176.656 176.094 0.186 0.000 1.035 42 V CA 0.510 62.951 62.300 0.236 0.000 1.084 42 V CB 0.339 32.191 31.823 0.049 0.000 0.953 42 V HN 0.687 nan 8.190 nan 0.000 0.483 43 A N 4.009 126.974 122.820 0.242 0.000 2.520 43 A HA 0.656 4.977 4.320 0.002 0.000 0.298 43 A C -0.245 177.468 177.584 0.215 0.000 1.051 43 A CA -0.496 51.650 52.037 0.182 0.000 0.690 43 A CB 1.761 20.863 19.000 0.170 0.000 1.281 43 A HN 0.696 nan 8.150 nan 0.000 0.402 44 S N 0.192 115.984 115.700 0.153 0.000 2.549 44 S HA 0.231 4.702 4.470 0.002 0.000 0.286 44 S C 0.769 175.452 174.600 0.138 0.000 1.314 44 S CA 0.143 58.435 58.200 0.153 0.000 1.062 44 S CB 0.272 63.529 63.200 0.095 0.000 0.865 44 S HN 1.212 nan 8.310 nan 0.000 0.498 45 L N 5.011 126.316 121.223 0.137 0.000 2.435 45 L HA 0.481 4.822 4.340 0.002 0.000 0.195 45 L C 0.454 177.365 176.870 0.068 0.000 1.072 45 L CA 1.185 56.080 54.840 0.092 0.000 0.833 45 L CB -0.054 42.050 42.059 0.075 0.000 1.081 45 L HN 0.790 nan 8.230 nan 0.000 0.485 46 S N -2.248 113.494 115.700 0.069 0.000 2.596 46 S HA 0.742 5.213 4.470 0.002 0.000 0.270 46 S C 0.156 174.789 174.600 0.054 0.000 1.155 46 S CA -0.237 57.993 58.200 0.051 0.000 0.827 46 S CB 1.176 64.398 63.200 0.036 0.000 1.130 46 S HN 0.263 nan 8.310 nan 0.000 0.467 47 A N 0.361 123.205 122.820 0.041 0.000 1.973 47 A HA 0.428 4.749 4.320 0.002 0.000 0.210 47 A C 0.595 178.199 177.584 0.032 0.000 1.200 47 A CA 0.327 52.386 52.037 0.037 0.000 0.707 47 A CB -0.183 18.834 19.000 0.028 0.000 0.862 47 A HN 0.768 nan 8.150 nan 0.000 0.461 48 Q N 0.895 120.711 119.800 0.027 0.000 2.337 48 Q HA 0.384 4.725 4.340 0.002 0.000 0.264 48 Q C -2.695 173.317 176.000 0.020 0.000 1.007 48 Q CA -1.940 53.877 55.803 0.023 0.000 0.727 48 Q CB 2.372 31.121 28.738 0.019 0.000 1.256 48 Q HN 0.371 nan 8.270 nan 0.000 0.467 49 P HA 0.173 nan 4.420 nan 0.000 0.272 49 P C -2.698 174.622 177.300 0.033 0.000 1.240 49 P CA -1.374 61.741 63.100 0.024 0.000 0.791 49 P CB 0.040 31.751 31.700 0.018 0.000 0.978 50 P HA 0.227 nan 4.420 nan 0.000 0.276 50 P C -0.371 176.977 177.300 0.080 0.000 1.243 50 P CA 0.275 63.416 63.100 0.069 0.000 0.768 50 P CB 0.737 32.483 31.700 0.076 0.000 0.856 51 R N 2.795 123.351 120.500 0.094 0.000 2.771 51 R HA 0.713 5.054 4.340 0.002 0.000 0.274 51 R C -0.460 175.949 176.300 0.182 0.000 0.987 51 R CA -0.729 55.413 56.100 0.070 0.000 0.908 51 R CB 1.794 32.095 30.300 0.003 0.000 1.213 51 R HN 0.468 nan 8.270 nan 0.000 0.468 52 F N -1.489 118.505 119.950 0.073 0.000 2.629 52 F HA 0.772 5.300 4.527 0.002 0.000 0.316 52 F C -0.655 175.221 175.800 0.126 0.000 1.081 52 F CA -0.954 57.105 58.000 0.100 0.000 0.954 52 F CB 1.859 40.928 39.000 0.115 0.000 1.337 52 F HN 0.484 nan 8.300 nan 0.000 0.474 53 T N -0.108 114.641 114.554 0.326 0.000 2.907 53 T HA 0.842 5.193 4.350 0.002 0.000 0.292 53 T C -1.132 173.837 174.700 0.447 0.000 1.043 53 T CA -0.648 61.569 62.100 0.196 0.000 1.003 53 T CB 2.076 71.006 68.868 0.103 0.000 1.084 53 T HN 1.113 nan 8.240 nan 0.000 0.483 54 F N -0.747 119.329 119.950 0.209 0.000 2.685 54 F HA 0.818 5.346 4.527 0.002 0.000 0.315 54 F C -1.159 174.747 175.800 0.177 0.000 1.126 54 F CA -1.290 56.841 58.000 0.218 0.000 0.950 54 F CB 0.874 40.046 39.000 0.287 0.000 1.360 54 F HN 0.496 nan 8.300 nan 0.000 0.469 58 R N 1.007 121.188 120.500 -0.530 0.000 2.316 58 R HA -0.056 4.285 4.340 0.002 0.000 0.202 58 R C 1.480 177.555 176.300 -0.376 0.000 1.029 58 R CA 1.425 56.972 56.100 -0.923 0.000 1.018 58 R CB 0.012 29.663 30.300 -1.081 0.000 0.888 58 R HN 0.799 nan 8.270 nan 0.000 0.471 59 S N -0.618 114.966 115.700 -0.194 0.000 2.575 59 S HA 0.032 4.503 4.470 0.002 0.000 0.215 59 S C 0.821 175.412 174.600 -0.016 0.000 0.966 59 S CA -0.513 57.646 58.200 -0.067 0.000 0.911 59 S CB 0.384 63.547 63.200 -0.062 0.000 0.780 59 S HN 0.090 nan 8.310 nan 0.000 0.514 60 S N 2.431 118.116 115.700 -0.025 0.000 2.558 60 S HA 0.093 4.564 4.470 0.002 0.000 0.288 60 S C 1.503 176.131 174.600 0.047 0.000 1.318 60 S CA 0.191 58.378 58.200 -0.022 0.000 1.056 60 S CB 0.501 63.621 63.200 -0.133 0.000 0.853 60 S HN 0.625 nan 8.310 nan 0.000 0.505 61 S N 3.236 118.975 115.700 0.065 0.000 2.469 61 S HA -0.056 4.415 4.470 0.002 0.000 0.238 61 S C 1.357 176.049 174.600 0.153 0.000 0.998 61 S CA 1.085 59.367 58.200 0.135 0.000 0.957 61 S CB -0.286 63.015 63.200 0.169 0.000 0.764 61 S HN 0.592 nan 8.310 nan 0.000 0.514 62 S N 0.024 115.768 115.700 0.073 0.000 2.540 62 S HA 0.191 4.662 4.470 0.002 0.000 0.218 62 S C 0.881 175.409 174.600 -0.120 0.000 0.977 62 S CA -0.504 57.696 58.200 0.001 0.000 0.918 62 S CB -0.339 62.935 63.200 0.125 0.000 0.806 62 S HN 0.754 nan 8.310 nan 0.000 0.496 63 W N 3.509 124.684 121.300 -0.209 0.000 2.355 63 W HA -0.059 4.601 4.660 0.001 0.000 0.309 63 W C -2.004 174.370 176.519 -0.242 0.000 1.206 63 W CA 1.122 58.352 57.345 -0.191 0.000 1.284 63 W CB -1.280 28.096 29.460 -0.140 0.000 1.145 63 W HN 0.236 nan 8.180 nan 0.000 0.502 64 P HA -0.150 nan 4.420 nan 0.000 0.216 64 P C 1.749 178.398 177.300 -1.087 0.000 1.150 64 P CA 3.121 65.825 63.100 -0.660 0.000 0.837 64 P CB -0.468 31.066 31.700 -0.278 0.000 0.786 65 A N -0.370 121.771 122.820 -1.132 0.000 1.877 65 A HA -0.176 4.145 4.320 0.002 0.000 0.216 65 A C 2.138 179.278 177.584 -0.740 0.000 1.186 65 A CA 1.459 52.749 52.037 -1.246 0.000 0.620 65 A CB -1.467 17.036 19.000 -0.828 0.000 0.822 65 A HN 0.039 nan 8.150 nan 0.000 0.443 66 I N -0.144 120.091 120.570 -0.559 0.000 2.252 66 I HA -0.203 3.968 4.170 0.002 0.000 0.245 66 I C 2.960 178.703 176.117 -0.623 0.000 1.102 66 I CA 1.395 62.453 61.300 -0.404 0.000 1.385 66 I CB -1.555 36.348 38.000 -0.162 0.000 1.064 66 I HN 0.366 nan 8.210 nan 0.000 0.414 67 A N 1.045 123.231 122.820 -1.055 0.000 1.940 67 A HA -0.219 4.102 4.320 0.002 0.000 0.219 67 A C 1.788 179.069 177.584 -0.505 0.000 1.176 67 A CA 2.169 53.650 52.037 -0.928 0.000 0.631 67 A CB -0.886 17.433 19.000 -1.135 0.000 0.814 67 A HN 0.589 nan 8.150 nan 0.000 0.446 68 N N -1.634 116.764 118.700 -0.503 0.000 2.204 68 N HA 0.158 4.899 4.740 0.002 0.000 0.219 68 N C -0.822 174.583 175.510 -0.175 0.000 1.151 68 N CA 0.150 53.030 53.050 -0.284 0.000 0.867 68 N CB 0.991 39.358 38.487 -0.199 0.000 1.043 68 N HN 0.237 nan 8.380 nan 0.000 0.516 69 T N -1.595 112.828 114.554 -0.219 0.000 2.907 69 T HA 0.288 4.639 4.350 0.002 0.000 0.292 69 T C 0.735 175.364 174.700 -0.117 0.000 1.043 69 T CA -0.526 61.515 62.100 -0.099 0.000 1.003 69 T CB 2.302 71.132 68.868 -0.062 0.000 1.084 69 T HN -0.186 nan 8.240 nan 0.000 0.483 70 T N 0.346 114.837 114.554 -0.106 0.000 3.004 70 T HA 0.093 4.444 4.350 0.002 0.000 0.243 70 T C 0.158 174.648 174.700 -0.350 0.000 1.020 70 T CA 0.774 62.726 62.100 -0.246 0.000 1.145 70 T CB -0.175 68.493 68.868 -0.333 0.000 0.876 70 T HN 0.549 nan 8.240 nan 0.000 0.449 71 H N 1.137 120.178 119.070 -0.048 0.000 2.548 71 H HA 0.593 5.150 4.556 0.002 0.000 0.331 71 H C 0.030 175.364 175.328 0.009 0.000 1.093 71 H CA -0.510 55.499 56.048 -0.065 0.000 1.367 71 H CB 0.632 30.330 29.762 -0.107 0.000 1.455 71 H HN 0.372 nan 8.280 nan 0.000 0.519 72 I N -0.714 119.932 120.570 0.127 0.000 3.074 72 I HA 0.820 4.991 4.170 0.002 0.000 0.310 72 I C -0.296 175.911 176.117 0.150 0.000 1.153 72 I CA -1.236 60.148 61.300 0.139 0.000 0.993 72 I CB 2.523 40.618 38.000 0.158 0.000 1.237 72 I HN 0.633 nan 8.210 nan 0.000 0.443 73 G N 1.963 110.829 108.800 0.109 0.000 2.420 73 G HA2 0.605 4.566 3.960 0.002 0.000 0.331 73 G HA3 0.605 4.566 3.960 0.002 0.000 0.331 73 G C -1.600 173.295 174.900 -0.008 0.000 1.168 73 G CA -0.760 44.366 45.100 0.044 0.000 0.936 73 G HN 0.609 nan 8.290 nan 0.000 0.479 74 V N 1.930 121.776 119.914 -0.114 0.000 2.604 74 V HA 0.718 4.839 4.120 0.002 0.000 0.305 74 V C -0.755 175.146 176.094 -0.322 0.000 1.043 74 V CA -0.635 61.531 62.300 -0.223 0.000 0.888 74 V CB 1.511 33.050 31.823 -0.473 0.000 0.995 74 V HN 0.902 nan 8.190 nan 0.000 0.429 78 G N 0.641 109.434 108.800 -0.011 0.000 2.705 78 G HA2 0.598 4.559 3.960 0.002 0.000 0.299 78 G HA3 0.598 4.559 3.960 0.002 0.000 0.299 78 G C 0.762 175.651 174.900 -0.019 0.000 1.315 78 G CA -0.698 44.397 45.100 -0.008 0.000 1.045 78 G HN 0.551 nan 8.290 nan 0.000 0.517 79 L N -0.448 120.768 121.223 -0.011 0.000 2.127 79 L HA -0.107 4.234 4.340 0.002 0.000 0.211 79 L C 2.455 179.303 176.870 -0.036 0.000 1.089 79 L CA 1.491 56.320 54.840 -0.018 0.000 0.757 79 L CB -0.448 41.610 42.059 -0.002 0.000 0.899 79 L HN 0.473 nan 8.230 nan 0.000 0.434 80 D N -0.505 119.878 120.400 -0.028 0.000 2.371 80 D HA -0.080 4.561 4.640 0.002 0.000 0.221 80 D C 1.212 177.483 176.300 -0.049 0.000 0.986 80 D CA 0.524 54.505 54.000 -0.031 0.000 0.899 80 D CB -0.426 40.364 40.800 -0.016 0.000 0.902 80 D HN 0.601 nan 8.370 nan 0.000 0.530 81 N N -0.215 118.446 118.700 -0.064 0.000 2.251 81 N HA 0.104 4.845 4.740 0.002 0.000 0.217 81 N C 1.473 176.888 175.510 -0.157 0.000 1.124 81 N CA -0.162 52.835 53.050 -0.088 0.000 0.843 81 N CB 0.334 38.777 38.487 -0.072 0.000 1.024 81 N HN 0.252 nan 8.380 nan 0.000 0.501 82 Q N 1.054 120.739 119.800 -0.192 0.000 2.077 82 Q HA -0.262 4.079 4.340 0.002 0.000 0.206 82 Q C 1.837 177.645 176.000 -0.320 0.000 0.989 82 Q CA 1.538 57.132 55.803 -0.349 0.000 0.853 82 Q CB -0.019 28.574 28.738 -0.242 0.000 0.907 82 Q HN 0.499 nan 8.270 nan 0.000 0.418 83 E N 0.186 120.278 120.200 -0.179 0.000 2.150 83 E HA -0.201 4.150 4.350 0.002 0.000 0.193 83 E C 1.869 178.399 176.600 -0.117 0.000 0.985 83 E CA 0.593 56.915 56.400 -0.130 0.000 0.814 83 E CB 0.036 29.679 29.700 -0.094 0.000 0.752 83 E HN 0.223 nan 8.360 nan 0.000 0.466 84 L N 0.592 121.748 121.223 -0.111 0.000 2.072 84 L HA 0.021 4.362 4.340 0.002 0.000 0.205 84 L C 2.294 179.174 176.870 0.017 0.000 1.079 84 L CA 1.842 56.654 54.840 -0.047 0.000 0.752 84 L CB -0.617 41.394 42.059 -0.080 0.000 0.906 84 L HN 0.188 nan 8.230 nan 0.000 0.436 85 A N -0.604 122.156 122.820 -0.101 0.000 1.892 85 A HA -0.348 3.973 4.320 0.002 0.000 0.218 85 A C 2.102 179.711 177.584 0.040 0.000 1.188 85 A CA 2.334 54.329 52.037 -0.071 0.000 0.631 85 A CB -1.156 17.697 19.000 -0.245 0.000 0.822 85 A HN 0.571 nan 8.150 nan 0.000 0.447 86 D N -1.280 119.103 120.400 -0.028 0.000 2.117 86 D HA -0.165 4.476 4.640 0.002 0.000 0.198 86 D C 2.162 178.480 176.300 0.030 0.000 0.982 86 D CA 1.384 55.430 54.000 0.077 0.000 0.828 86 D CB -0.143 40.687 40.800 0.050 0.000 0.967 86 D HN 0.443 nan 8.370 nan 0.000 0.464 87 R N -0.927 119.558 120.500 -0.026 0.000 2.096 87 R HA -0.119 4.222 4.340 0.002 0.000 0.235 87 R C 1.410 177.582 176.300 -0.213 0.000 1.127 87 R CA 1.044 57.064 56.100 -0.134 0.000 0.968 87 R CB -0.379 29.787 30.300 -0.223 0.000 0.861 87 R HN 0.230 nan 8.270 nan 0.000 0.440 88 F N -0.410 119.472 119.950 -0.113 0.000 2.797 88 F HA 0.206 4.734 4.527 0.003 0.000 0.302 88 F C 1.748 177.548 175.800 0.000 0.000 1.130 88 F CA 0.511 58.458 58.000 -0.089 0.000 1.387 88 F CB 0.620 39.535 39.000 -0.142 0.000 1.107 88 F HN 0.141 nan 8.300 nan 0.000 0.577 89 A N -0.673 122.212 122.820 0.108 0.000 2.229 89 A HA 0.275 4.596 4.320 0.002 0.000 0.211 89 A C 1.217 178.828 177.584 0.045 0.000 1.193 89 A CA -0.149 51.941 52.037 0.089 0.000 0.879 89 A CB 0.177 19.221 19.000 0.074 0.000 0.911 89 A HN 0.109 nan 8.150 nan 0.000 0.492 90 R N -0.830 119.674 120.500 0.006 0.000 2.797 90 R HA 0.410 4.751 4.340 0.002 0.000 0.251 90 R C 1.089 177.370 176.300 -0.031 0.000 1.107 90 R CA 0.350 56.445 56.100 -0.009 0.000 1.084 90 R CB 0.532 30.822 30.300 -0.016 0.000 1.205 90 R HN 0.251 nan 8.270 nan 0.000 0.515 91 T N -2.667 111.875 114.554 -0.021 0.000 3.129 91 T HA -0.008 4.343 4.350 0.002 0.000 0.251 91 T C 0.926 175.603 174.700 -0.039 0.000 1.117 91 T CA -0.063 62.026 62.100 -0.017 0.000 1.034 91 T CB 0.061 68.928 68.868 -0.001 0.000 0.968 91 T HN 0.140 nan 8.240 nan 0.000 0.526 92 K N 2.241 122.604 120.400 -0.063 0.000 2.149 92 K HA 0.151 4.472 4.320 0.002 0.000 0.245 92 K C 0.298 176.838 176.600 -0.101 0.000 1.024 92 K CA -0.674 55.572 56.287 -0.068 0.000 0.899 92 K CB 0.046 32.504 32.500 -0.070 0.000 1.038 92 K HN 0.484 nan 8.250 nan 0.000 0.496 93 N N 1.651 120.304 118.700 -0.077 0.000 2.429 93 N HA -0.009 4.732 4.740 0.002 0.000 0.271 93 N C 0.802 176.214 175.510 -0.163 0.000 1.272 93 N CA 0.612 53.613 53.050 -0.080 0.000 0.921 93 N CB 0.265 38.737 38.487 -0.024 0.000 1.128 93 N HN 0.490 nan 8.380 nan 0.000 0.481 94 R N 2.694 123.012 120.500 -0.304 0.000 2.189 94 R HA -0.014 4.327 4.340 0.002 0.000 0.218 94 R C 0.532 176.394 176.300 -0.731 0.000 1.074 94 R CA 1.002 56.647 56.100 -0.758 0.000 0.991 94 R CB 0.118 29.676 30.300 -1.237 0.000 0.883 94 R HN 0.509 nan 8.270 nan 0.000 0.457 95 F N 0.565 120.379 119.950 -0.227 0.000 2.653 95 F HA 0.157 4.685 4.527 0.001 0.000 0.304 95 F C 0.586 176.474 175.800 0.148 0.000 1.092 95 F CA -0.487 57.384 58.000 -0.215 0.000 1.279 95 F CB 0.325 38.950 39.000 -0.624 0.000 1.044 95 F HN -0.085 nan 8.300 nan 0.000 0.564 96 E N 1.241 121.586 120.200 0.242 0.000 2.265 96 E HA 0.452 4.803 4.350 0.002 0.000 0.272 96 E C 0.396 177.191 176.600 0.325 0.000 1.067 96 E CA 0.326 56.867 56.400 0.235 0.000 0.900 96 E CB 0.130 29.896 29.700 0.111 0.000 1.017 96 E HN 0.366 nan 8.360 nan 0.000 0.431 97 G N 3.929 112.916 108.800 0.310 0.000 2.355 97 G HA2 -0.151 3.810 3.960 0.002 0.000 0.619 97 G HA3 -0.151 3.810 3.960 0.002 0.000 0.619 97 G C -0.541 174.516 174.900 0.262 0.000 1.337 97 G CA -0.249 45.046 45.100 0.324 0.000 0.993 97 G HN 0.656 nan 8.290 nan 0.000 0.599 98 D N -0.927 119.579 120.400 0.177 0.000 2.460 98 D HA 0.066 4.707 4.640 0.002 0.000 0.229 98 D C 1.183 177.498 176.300 0.025 0.000 1.170 98 D CA 0.415 54.413 54.000 -0.003 0.000 0.827 98 D CB -0.662 40.126 40.800 -0.019 0.000 0.973 98 D HN 0.766 nan 8.370 nan 0.000 0.496 99 H N -1.048 118.104 119.070 0.137 0.000 2.538 99 H HA 0.183 4.739 4.556 0.001 0.000 0.286 99 H C -0.315 175.184 175.328 0.284 0.000 1.035 99 H CA -0.579 55.574 56.048 0.174 0.000 1.169 99 H CB -0.566 29.305 29.762 0.181 0.000 1.417 99 H HN 0.413 nan 8.280 nan 0.000 0.567 100 W N 0.934 122.147 121.300 -0.145 0.000 3.059 100 W HA 0.539 5.199 4.660 0.001 0.000 0.329 100 W C -1.567 174.922 176.519 -0.049 0.000 1.246 100 W CA -0.998 56.298 57.345 -0.082 0.000 1.190 100 W CB 0.958 30.390 29.460 -0.047 0.000 1.423 100 W HN 0.149 nan 8.180 nan 0.000 0.571 101 E N 0.854 121.059 120.200 0.008 0.000 2.423 101 E HA 0.535 4.886 4.350 0.002 0.000 0.280 101 E C -1.682 174.979 176.600 0.102 0.000 1.030 101 E CA -1.072 55.201 56.400 -0.212 0.000 0.812 101 E CB 2.200 31.760 29.700 -0.232 0.000 1.313 101 E HN 0.447 nan 8.360 nan 0.000 0.456 102 L N 1.774 123.028 121.223 0.053 0.000 2.410 102 L HA 0.391 4.732 4.340 0.002 0.000 0.273 102 L C 0.703 177.571 176.870 -0.003 0.000 1.144 102 L CA 0.327 55.222 54.840 0.092 0.000 0.863 102 L CB 0.499 42.601 42.059 0.071 0.000 1.140 102 L HN 0.783 nan 8.230 nan 0.000 0.463 103 G N 3.655 112.434 108.800 -0.035 0.000 2.990 103 G HA2 0.510 4.471 3.960 0.002 0.000 0.208 103 G HA3 0.510 4.471 3.960 0.002 0.000 0.208 103 G C -2.705 172.160 174.900 -0.059 0.000 1.334 103 G CA -1.219 43.827 45.100 -0.090 0.000 1.024 103 G HN 0.352 nan 8.290 nan 0.000 0.574 104 P HA 0.036 nan 4.420 nan 0.000 0.263 104 P C -0.849 176.464 177.300 0.021 0.000 1.168 104 P CA 0.773 63.817 63.100 -0.093 0.000 0.759 104 P CB -0.125 31.609 31.700 0.057 0.000 0.782 105 Y N 1.094 121.325 120.300 -0.114 0.000 4.324 105 Y HA -0.308 4.243 4.550 0.001 0.000 0.224 105 Y C 1.114 176.968 175.900 -0.077 0.000 1.113 105 Y CA 0.986 58.977 58.100 -0.181 0.000 1.887 105 Y CB -2.731 35.465 38.460 -0.440 0.000 1.602 105 Y HN 0.506 nan 8.280 nan 0.000 0.654 106 E N -3.470 116.758 120.200 0.047 0.000 2.971 106 E HA -0.229 4.122 4.350 0.002 0.000 0.278 106 E C -0.049 176.600 176.600 0.082 0.000 1.009 106 E CA 0.879 57.312 56.400 0.055 0.000 0.862 106 E CB -1.775 27.960 29.700 0.058 0.000 1.436 106 E HN 0.325 nan 8.360 nan 0.000 0.434 107 V N 1.620 121.587 119.914 0.089 0.000 2.637 107 V HA 0.112 4.233 4.120 0.002 0.000 0.296 107 V C -1.868 174.259 176.094 0.055 0.000 1.046 107 V CA -0.819 61.528 62.300 0.078 0.000 1.066 107 V CB 0.666 32.535 31.823 0.077 0.000 0.968 107 V HN -0.035 nan 8.190 nan 0.000 0.483 108 P HA 0.264 nan 4.420 nan 0.000 0.276 108 P C -0.794 176.599 177.300 0.154 0.000 1.253 108 P CA -0.104 63.089 63.100 0.156 0.000 0.766 108 P CB 0.298 31.985 31.700 -0.021 0.000 0.845 109 I N 4.915 125.561 120.570 0.127 0.000 2.339 109 I HA 0.257 4.428 4.170 0.002 0.000 0.290 109 I C 0.424 176.618 176.117 0.130 0.000 0.994 109 I CA -0.682 60.633 61.300 0.023 0.000 1.191 109 I CB 0.830 38.583 38.000 -0.413 0.000 1.343 109 I HN 0.185 nan 8.210 nan 0.000 0.458 110 L N 6.325 127.567 121.223 0.031 0.000 2.331 110 L HA 0.316 4.657 4.340 0.002 0.000 0.278 110 L C 0.741 177.669 176.870 0.096 0.000 1.106 110 L CA -0.649 54.167 54.840 -0.040 0.000 0.824 110 L CB 0.404 42.182 42.059 -0.469 0.000 1.142 110 L HN 0.479 nan 8.230 nan 0.000 0.443 111 K N 2.275 122.752 120.400 0.127 0.000 2.258 111 K HA 0.078 4.399 4.320 0.002 0.000 0.264 111 K C -0.132 176.539 176.600 0.118 0.000 1.007 111 K CA -0.411 55.954 56.287 0.129 0.000 0.941 111 K CB 0.336 32.901 32.500 0.107 0.000 0.966 111 K HN 0.575 nan 8.250 nan 0.000 0.480 112 D N -0.498 119.973 120.400 0.117 0.000 2.907 112 D HA -0.140 4.501 4.640 0.002 0.000 0.226 112 D C -0.059 176.286 176.300 0.075 0.000 1.141 112 D CA 1.022 55.072 54.000 0.083 0.000 0.779 112 D CB -1.693 39.141 40.800 0.057 0.000 1.095 112 D HN 0.335 nan 8.370 nan 0.000 0.430 113 V N -3.924 116.060 119.914 0.117 0.000 3.302 113 V HA 0.811 4.932 4.120 0.002 0.000 0.316 113 V C 1.672 177.814 176.094 0.082 0.000 1.111 113 V CA 0.084 62.445 62.300 0.102 0.000 1.029 113 V CB 1.610 33.534 31.823 0.169 0.000 1.170 113 V HN -0.031 nan 8.190 nan 0.000 0.452 114 A N 0.247 123.097 122.820 0.049 0.000 2.015 114 A HA 0.537 4.858 4.320 0.002 0.000 0.219 114 A C 1.340 178.919 177.584 -0.009 0.000 1.163 114 A CA 1.442 53.487 52.037 0.013 0.000 0.646 114 A CB -0.926 18.072 19.000 -0.003 0.000 0.806 114 A HN 2.391 nan 8.150 nan 0.000 0.448 115 G N -3.001 105.807 108.800 0.014 0.000 2.321 115 G HA2 0.410 4.371 3.960 0.002 0.000 0.298 115 G HA3 0.410 4.371 3.960 0.002 0.000 0.298 115 G C -0.979 173.914 174.900 -0.010 0.000 1.385 115 G CA -0.360 44.694 45.100 -0.077 0.000 0.856 115 G HN 0.899 nan 8.290 nan 0.000 0.584 116 W N -0.533 120.690 121.300 -0.129 0.000 3.029 116 W HA 0.828 5.489 4.660 0.002 0.000 0.339 116 W C -1.787 174.617 176.519 -0.191 0.000 1.198 116 W CA -1.367 55.812 57.345 -0.275 0.000 1.148 116 W CB 1.143 30.316 29.460 -0.479 0.000 1.451 116 W HN 0.597 nan 8.180 nan 0.000 0.564 117 L N 2.203 123.524 121.223 0.164 0.000 2.388 117 L HA 0.587 4.928 4.340 0.002 0.000 0.264 117 L C -0.454 176.621 176.870 0.343 0.000 0.998 117 L CA -1.187 53.772 54.840 0.198 0.000 0.817 117 L CB 2.609 44.697 42.059 0.049 0.000 1.338 117 L HN 0.340 nan 8.230 nan 0.000 0.414 118 I N 0.972 121.778 120.570 0.393 0.000 2.441 118 I HA 0.669 4.840 4.170 0.002 0.000 0.295 118 I C 0.262 176.524 176.117 0.242 0.000 0.994 118 I CA -0.267 61.215 61.300 0.303 0.000 1.144 118 I CB 2.036 40.234 38.000 0.331 0.000 1.314 118 I HN 0.684 nan 8.210 nan 0.000 0.445 119 G N 3.303 112.223 108.800 0.200 0.000 2.642 119 G HA2 0.514 4.475 3.960 0.002 0.000 0.293 119 G HA3 0.514 4.475 3.960 0.002 0.000 0.293 119 G C -1.524 173.364 174.900 -0.019 0.000 1.341 119 G CA -0.469 44.696 45.100 0.107 0.000 0.916 119 G HN 0.304 nan 8.290 nan 0.000 0.474 120 K N 0.525 120.849 120.400 -0.126 0.000 2.240 120 K HA 0.441 4.762 4.320 0.002 0.000 0.271 120 K C 0.195 176.665 176.600 -0.216 0.000 1.018 120 K CA -0.596 55.514 56.287 -0.295 0.000 0.874 120 K CB 1.405 33.722 32.500 -0.305 0.000 1.098 120 K HN 0.476 nan 8.250 nan 0.000 0.458 121 I N 3.974 124.418 120.570 -0.211 0.000 2.587 121 I HA -0.033 4.138 4.170 0.002 0.000 0.284 121 I C 1.180 177.199 176.117 -0.163 0.000 1.134 121 I CA 0.032 61.232 61.300 -0.167 0.000 1.410 121 I CB 0.469 38.389 38.000 -0.134 0.000 1.392 121 I HN 0.479 nan 8.210 nan 0.000 0.545 125 L N 1.933 123.136 121.223 -0.033 0.000 2.272 125 L HA 0.548 4.889 4.340 0.002 0.000 0.284 125 L C -0.886 175.879 176.870 -0.175 0.000 1.045 125 L CA 0.135 54.908 54.840 -0.112 0.000 0.842 125 L CB 1.443 43.469 42.059 -0.055 0.000 1.224 125 L HN 0.658 nan 8.230 nan 0.000 0.430 126 S N 4.897 120.442 115.700 -0.258 0.000 2.442 126 S HA 0.598 5.069 4.470 0.002 0.000 0.297 126 S C -0.132 174.202 174.600 -0.444 0.000 1.131 126 S CA -0.351 57.713 58.200 -0.227 0.000 1.092 126 S CB 0.562 63.706 63.200 -0.095 0.000 0.998 126 S HN 0.382 nan 8.310 nan 0.000 0.478 127 F N 1.293 121.165 119.950 -0.130 0.000 2.390 127 F HA 0.363 4.891 4.527 0.001 0.000 0.314 127 F C 1.886 177.602 175.800 -0.141 0.000 1.012 127 F CA -0.839 57.092 58.000 -0.116 0.000 1.122 127 F CB 0.050 38.984 39.000 -0.110 0.000 1.829 127 F HN 0.395 nan 8.300 nan 0.000 0.557 128 E N 0.124 120.375 120.200 0.086 0.000 2.047 128 E HA -0.118 4.233 4.350 0.002 0.000 0.191 128 E C 0.937 177.484 176.600 -0.088 0.000 0.987 128 E CA 1.564 57.953 56.400 -0.019 0.000 0.799 128 E CB -0.117 29.576 29.700 -0.011 0.000 0.752 128 E HN 0.357 nan 8.360 nan 0.000 0.449 129 N N -0.467 118.175 118.700 -0.095 0.000 2.143 129 N HA 0.154 4.895 4.740 0.002 0.000 0.222 129 N C -0.548 174.828 175.510 -0.223 0.000 1.264 129 N CA 0.028 52.980 53.050 -0.164 0.000 0.897 129 N CB 0.791 39.207 38.487 -0.118 0.000 1.092 129 N HN 0.065 nan 8.380 nan 0.000 0.516 130 N N 0.240 118.835 118.700 -0.175 0.000 2.525 130 N HA 0.602 5.343 4.740 0.002 0.000 0.270 130 N C -1.358 174.078 175.510 -0.124 0.000 1.321 130 N CA -0.438 52.500 53.050 -0.187 0.000 0.797 130 N CB 2.721 41.142 38.487 -0.110 0.000 1.529 130 N HN -0.103 nan 8.380 nan 0.000 0.491 131 A N 0.524 123.260 122.820 -0.139 0.000 2.475 131 A HA 0.615 4.936 4.320 0.002 0.000 0.301 131 A C -0.797 176.797 177.584 0.016 0.000 1.059 131 A CA -0.559 51.462 52.037 -0.026 0.000 0.710 131 A CB 1.257 20.211 19.000 -0.076 0.000 1.288 131 A HN 0.304 nan 8.150 nan 0.000 0.408 132 V N 1.762 121.708 119.914 0.054 0.000 2.432 132 V HA 0.414 4.535 4.120 0.002 0.000 0.275 132 V C -0.150 175.863 176.094 -0.135 0.000 1.043 132 V CA -0.318 61.963 62.300 -0.032 0.000 0.925 132 V CB 1.164 33.011 31.823 0.040 0.000 0.985 132 V HN 0.597 nan 8.190 nan 0.000 0.466 133 V N 5.714 125.407 119.914 -0.368 0.000 2.417 133 V HA 0.463 4.584 4.120 0.002 0.000 0.291 133 V C -0.136 175.724 176.094 -0.390 0.000 1.024 133 V CA -0.620 61.402 62.300 -0.464 0.000 0.861 133 V CB 1.779 33.065 31.823 -0.895 0.000 0.985 133 V HN 0.595 nan 8.190 nan 0.000 0.436 134 V N 5.541 125.309 119.914 -0.244 0.000 2.398 134 V HA 0.581 4.702 4.120 0.002 0.000 0.286 134 V C -0.230 175.711 176.094 -0.256 0.000 1.026 134 V CA -0.479 61.696 62.300 -0.209 0.000 0.868 134 V CB 1.796 33.541 31.823 -0.128 0.000 0.982 134 V HN 0.636 nan 8.190 nan 0.000 0.443 135 V N 3.884 123.564 119.914 -0.390 0.000 2.588 135 V HA 0.467 4.588 4.120 0.002 0.000 0.304 135 V C -0.264 175.625 176.094 -0.342 0.000 1.042 135 V CA -0.726 61.303 62.300 -0.453 0.000 0.877 135 V CB 2.001 33.284 31.823 -0.899 0.000 0.996 135 V HN 0.949 nan 8.190 nan 0.000 0.425 136 E N 2.912 123.003 120.200 -0.182 0.000 2.175 136 E HA 0.549 4.900 4.350 0.002 0.000 0.278 136 E C -1.208 175.386 176.600 -0.009 0.000 0.969 136 E CA -0.517 55.837 56.400 -0.076 0.000 0.796 136 E CB 1.904 31.571 29.700 -0.054 0.000 1.104 136 E HN 0.507 nan 8.360 nan 0.000 0.395 137 V N 5.530 125.486 119.914 0.071 0.000 2.530 137 V HA 0.048 4.169 4.120 0.002 0.000 0.282 137 V C 1.039 177.196 176.094 0.105 0.000 1.048 137 V CA -0.024 62.363 62.300 0.144 0.000 0.997 137 V CB 1.163 33.105 31.823 0.197 0.000 0.987 137 V HN 0.739 nan 8.190 nan 0.000 0.477 138 V N 1.137 121.124 119.914 0.121 0.000 3.604 138 V HA 0.551 4.672 4.120 0.002 0.000 0.277 138 V C 0.189 176.387 176.094 0.174 0.000 1.399 138 V CA 0.307 62.683 62.300 0.125 0.000 1.034 138 V CB 0.619 32.502 31.823 0.100 0.000 0.824 138 V HN 0.758 nan 8.190 nan 0.000 0.439 139 E N -0.613 119.706 120.200 0.198 0.000 2.416 139 E HA 0.721 5.072 4.350 0.002 0.000 0.280 139 E C -0.499 176.198 176.600 0.161 0.000 1.055 139 E CA 0.352 56.881 56.400 0.214 0.000 0.825 139 E CB 1.691 31.609 29.700 0.363 0.000 1.312 139 E HN 0.550 nan 8.360 nan 0.000 0.452 140 G N 1.072 109.846 108.800 -0.044 0.000 2.441 140 G HA2 0.517 4.478 3.960 0.002 0.000 0.294 140 G HA3 0.517 4.478 3.960 0.002 0.000 0.294 140 G C -1.741 172.687 174.900 -0.785 0.000 1.393 140 G CA -0.509 44.323 45.100 -0.447 0.000 0.796 140 G HN 0.470 nan 8.290 nan 0.000 0.494 141 Q N -0.251 118.890 119.800 -1.097 0.000 2.364 141 Q HA 0.443 4.784 4.340 0.002 0.000 0.257 141 Q C -1.216 174.391 176.000 -0.656 0.000 0.956 141 Q CA -0.615 54.669 55.803 -0.865 0.000 0.924 141 Q CB 2.546 30.652 28.738 -1.054 0.000 1.413 141 Q HN 0.603 nan 8.270 nan 0.000 0.418 142 V N 2.924 122.627 119.914 -0.352 0.000 2.637 142 V HA 0.451 4.572 4.120 0.002 0.000 0.296 142 V C 0.959 176.954 176.094 -0.165 0.000 1.046 142 V CA 0.634 62.800 62.300 -0.224 0.000 1.066 142 V CB 0.877 32.614 31.823 -0.143 0.000 0.968 142 V HN 0.848 nan 8.190 nan 0.000 0.483 143 G N 2.901 111.638 108.800 -0.104 0.000 2.695 143 G HA2 0.584 4.545 3.960 0.002 0.000 0.213 143 G HA3 0.584 4.545 3.960 0.002 0.000 0.213 143 G C 0.005 174.894 174.900 -0.019 0.000 1.406 143 G CA 0.163 45.245 45.100 -0.029 0.000 1.049 143 G HN 0.938 nan 8.290 nan 0.000 0.573 144 E N 0.194 120.396 120.200 0.004 0.000 2.290 144 E HA 0.365 4.716 4.350 0.002 0.000 0.277 144 E C -0.223 176.373 176.600 -0.007 0.000 1.035 144 E CA -0.480 55.919 56.400 -0.000 0.000 0.873 144 E CB 0.468 30.173 29.700 0.009 0.000 1.029 144 E HN 0.421 nan 8.360 nan 0.000 0.419 145 D N 0.836 121.228 120.400 -0.013 0.000 2.400 145 D HA 0.564 5.205 4.640 0.002 0.000 0.238 145 D C 0.559 176.854 176.300 -0.008 0.000 1.157 145 D CA 1.499 55.490 54.000 -0.014 0.000 0.889 145 D CB 1.201 41.991 40.800 -0.017 0.000 1.199 145 D HN 0.712 nan 8.370 nan 0.000 0.436 146 G N 0.210 109.005 108.800 -0.008 0.000 2.435 146 G HA2 0.296 4.257 3.960 0.002 0.000 0.296 146 G HA3 0.296 4.257 3.960 0.002 0.000 0.296 146 G C -1.306 173.591 174.900 -0.005 0.000 1.240 146 G CA -0.535 44.562 45.100 -0.005 0.000 0.872 146 G HN 0.401 nan 8.290 nan 0.000 0.480 147 T N 2.959 117.512 114.554 -0.002 0.000 2.767 147 T HA 0.612 4.963 4.350 0.002 0.000 0.284 147 T C -2.483 172.220 174.700 0.004 0.000 0.973 147 T CA -0.665 61.435 62.100 0.001 0.000 0.996 147 T CB 1.706 70.577 68.868 0.004 0.000 0.927 147 T HN 0.277 nan 8.240 nan 0.000 0.456 148 P HA 0.148 nan 4.420 nan 0.000 0.267 148 P C -0.612 176.706 177.300 0.030 0.000 1.200 148 P CA -0.676 62.431 63.100 0.012 0.000 0.772 148 P CB 0.432 32.137 31.700 0.009 0.000 0.855 149 L N 3.895 125.143 121.223 0.042 0.000 2.305 149 L HA 0.345 4.686 4.340 0.002 0.000 0.281 149 L C -0.734 176.215 176.870 0.132 0.000 1.085 149 L CA 0.084 54.975 54.840 0.086 0.000 0.813 149 L CB -0.117 41.980 42.059 0.064 0.000 1.157 149 L HN 0.207 nan 8.230 nan 0.000 0.436 150 L N 4.808 126.137 121.223 0.176 0.000 2.319 150 L HA 0.534 4.875 4.340 0.002 0.000 0.267 150 L C -1.400 175.650 176.870 0.300 0.000 1.011 150 L CA -0.964 53.986 54.840 0.183 0.000 0.818 150 L CB 1.684 43.805 42.059 0.103 0.000 1.316 150 L HN 0.502 nan 8.230 nan 0.000 0.432 151 Y N 0.799 121.147 120.300 0.078 0.000 2.421 151 Y HA 0.581 5.131 4.550 0.001 0.000 0.339 151 Y C -1.061 174.869 175.900 0.049 0.000 0.996 151 Y CA -0.645 57.447 58.100 -0.012 0.000 1.046 151 Y CB 1.486 39.892 38.460 -0.090 0.000 1.226 151 Y HN 0.648 nan 8.280 nan 0.000 0.445 152 H N 2.695 121.454 119.070 -0.518 0.000 3.026 152 H HA 0.298 4.855 4.556 0.002 0.000 0.352 152 H C -0.245 174.819 175.328 -0.441 0.000 1.090 152 H CA -0.335 55.518 56.048 -0.326 0.000 1.268 152 H CB 1.848 31.503 29.762 -0.178 0.000 1.816 152 H HN 0.595 nan 8.280 nan 0.000 0.518 153 S N 3.563 118.883 115.700 -0.633 0.000 3.348 153 S HA -0.179 4.292 4.470 0.002 0.000 0.366 153 S C 1.352 175.626 174.600 -0.544 0.000 0.953 153 S CA 2.111 59.964 58.200 -0.578 0.000 1.255 153 S CB -1.877 60.869 63.200 -0.757 0.000 0.906 153 S HN 2.208 nan 8.310 nan 0.000 0.495 154 G N -0.885 107.537 108.800 -0.631 0.000 2.148 154 G HA2 0.069 4.030 3.960 0.002 0.000 0.254 154 G HA3 0.069 4.030 3.960 0.002 0.000 0.254 154 G C 0.136 174.661 174.900 -0.625 0.000 0.981 154 G CA 0.611 45.406 45.100 -0.508 0.000 0.670 154 G HN 2.044 nan 8.290 nan 0.000 0.528 155 A N -0.901 121.386 122.820 -0.889 0.000 2.449 155 A HA 0.766 5.087 4.320 0.002 0.000 0.302 155 A C -0.572 176.723 177.584 -0.482 0.000 1.048 155 A CA -0.829 50.913 52.037 -0.491 0.000 0.708 155 A CB 1.035 19.881 19.000 -0.258 0.000 1.274 155 A HN 0.645 nan 8.150 nan 0.000 0.410 156 Y N 1.240 121.550 120.300 0.017 0.000 2.377 156 Y HA 0.460 5.010 4.550 0.001 0.000 0.330 156 Y C 1.062 176.987 175.900 0.040 0.000 1.108 156 Y CA 0.904 59.073 58.100 0.115 0.000 1.308 156 Y CB 1.128 39.676 38.460 0.146 0.000 1.216 156 Y HN 0.616 nan 8.280 nan 0.000 0.518 157 S N 2.017 117.838 115.700 0.202 0.000 2.667 157 S HA 0.552 5.023 4.470 0.002 0.000 0.292 157 S C -1.160 173.505 174.600 0.108 0.000 1.126 157 S CA -1.163 57.107 58.200 0.117 0.000 0.881 157 S CB 2.007 65.257 63.200 0.085 0.000 1.132 157 S HN 0.604 nan 8.310 nan 0.000 0.492 158 Q N 0.570 120.410 119.800 0.067 0.000 2.377 158 Q HA 0.696 5.037 4.340 0.002 0.000 0.271 158 Q C -3.064 172.953 176.000 0.028 0.000 1.077 158 Q CA -2.151 53.681 55.803 0.048 0.000 0.820 158 Q CB 1.436 30.196 28.738 0.037 0.000 1.347 158 Q HN 0.249 nan 8.270 nan 0.000 0.444 159 P HA 0.216 nan 4.420 nan 0.000 0.286 159 P C -0.995 176.305 177.300 0.001 0.000 1.269 159 P CA -0.427 62.674 63.100 0.002 0.000 0.787 159 P CB 1.354 33.052 31.700 -0.004 0.000 0.920 160 V N 5.469 125.382 119.914 -0.003 0.000 2.409 160 V HA 0.311 4.432 4.120 0.002 0.000 0.291 160 V C -1.690 174.402 176.094 -0.004 0.000 1.020 160 V CA -1.544 60.755 62.300 -0.000 0.000 0.848 160 V CB 1.188 33.014 31.823 0.004 0.000 0.990 160 V HN 0.624 nan 8.190 nan 0.000 0.430 161 P HA 0.265 nan 4.420 nan 0.000 0.269 161 P C -0.552 176.752 177.300 0.006 0.000 1.215 161 P CA -0.305 62.790 63.100 -0.009 0.000 0.780 161 P CB 0.907 32.598 31.700 -0.014 0.000 0.898 162 L N 1.484 122.713 121.223 0.010 0.000 2.417 162 L HA 0.161 4.502 4.340 0.002 0.000 0.268 162 L C 0.725 177.641 176.870 0.077 0.000 1.158 162 L CA -0.612 54.249 54.840 0.036 0.000 0.819 162 L CB -0.004 42.078 42.059 0.037 0.000 1.112 162 L HN 0.316 nan 8.230 nan 0.000 0.458 163 D N 0.846 121.292 120.400 0.077 0.000 2.472 163 D HA 0.076 4.717 4.640 0.002 0.000 0.237 163 D C -0.914 175.497 176.300 0.185 0.000 1.141 163 D CA 0.801 54.857 54.000 0.094 0.000 0.875 163 D CB 0.408 41.239 40.800 0.051 0.000 1.192 163 D HN 0.200 nan 8.370 nan 0.000 0.450 164 Y N 0.452 120.749 120.300 -0.004 0.000 2.433 164 Y HA 0.122 4.673 4.550 0.002 0.000 0.337 164 Y C 0.784 176.683 175.900 -0.003 0.000 1.026 164 Y CA -0.701 57.397 58.100 -0.003 0.000 1.037 164 Y CB 1.933 40.391 38.460 -0.003 0.000 1.245 164 Y HN 0.237 nan 8.280 nan 0.000 0.443 165 E N 3.991 124.056 120.200 -0.225 0.000 2.274 165 E HA 0.093 4.444 4.350 0.002 0.000 0.194 165 E C 0.104 176.670 176.600 -0.058 0.000 0.996 165 E CA 1.198 57.518 56.400 -0.134 0.000 0.840 165 E CB 0.083 29.670 29.700 -0.187 0.000 0.772 165 E HN 0.541 nan 8.360 nan 0.000 0.491 166 I N 0.000 120.553 120.570 -0.029 0.000 2.984 166 I HA 0.000 4.171 4.170 0.002 0.000 0.288 166 I CA 0.000 61.392 61.300 0.154 0.000 1.566 166 I CB 0.000 38.092 38.000 0.153 0.000 1.214 166 I HN 0.000 nan 8.210 nan 0.000 0.494