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 3d04_1_D DATA FIRST_RESID 8 DATA SEQUENCE LQSQFFIEHI LQILPHRYPM LLVDRITELQ ANQKIVAYKN ITFNEDVFNG DATA SEQUENCE HFPNKPIFPG VLIVEGMAQS GGFLAFTSLW GFDPEIAKTK IVYFMTIDKV DATA SEQUENCE KFRIPVTPGD RLEYHLEVLK HKGMIWQVGG TAQVDGKVVA EAELKAMIAE DATA SEQUENCE RE 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 L HA 0.000 nan 4.340 nan 0.000 0.249 8 L C 0.000 176.935 176.870 0.108 0.000 1.165 8 L CA 0.000 54.932 54.840 0.154 0.000 0.813 8 L CB 0.000 42.167 42.059 0.180 0.000 0.961 9 Q N 1.671 121.478 119.800 0.012 0.000 2.544 9 Q HA 0.349 4.690 4.340 0.001 0.000 0.194 9 Q C -0.081 175.821 176.000 -0.162 0.000 1.104 9 Q CA 0.314 55.997 55.803 -0.200 0.000 1.131 9 Q CB 0.828 29.282 28.738 -0.473 0.000 1.210 9 Q HN 0.592 nan 8.270 nan 0.000 0.639 10 S N -1.482 114.079 115.700 -0.231 0.000 2.527 10 S HA 0.053 4.524 4.470 0.001 0.000 0.227 10 S C 0.069 174.573 174.600 -0.160 0.000 1.059 10 S CA -0.118 58.035 58.200 -0.079 0.000 0.919 10 S CB 0.460 63.638 63.200 -0.037 0.000 0.805 10 S HN 0.541 nan 8.310 nan 0.000 0.500 11 Q N 0.503 120.069 119.800 -0.390 0.000 2.271 11 Q HA 0.459 4.800 4.340 0.001 0.000 0.258 11 Q C -1.833 173.723 176.000 -0.740 0.000 0.936 11 Q CA -0.163 55.382 55.803 -0.431 0.000 0.909 11 Q CB 1.305 29.839 28.738 -0.340 0.000 1.253 11 Q HN 0.339 nan 8.270 nan 0.000 0.440 12 F N 1.931 121.657 119.950 -0.372 0.000 2.556 12 F HA 0.484 5.012 4.527 0.001 0.000 0.314 12 F C -0.475 175.147 175.800 -0.297 0.000 1.106 12 F CA -0.642 57.233 58.000 -0.208 0.000 0.911 12 F CB 1.176 40.100 39.000 -0.126 0.000 1.190 12 F HN 0.414 nan 8.300 nan 0.000 0.448 13 F N 1.897 122.117 119.950 0.450 0.000 2.518 13 F HA 0.387 4.915 4.527 0.001 0.000 0.338 13 F C 1.378 177.207 175.800 0.048 0.000 1.065 13 F CA -0.719 57.361 58.000 0.133 0.000 1.012 13 F CB 0.523 39.555 39.000 0.053 0.000 1.297 13 F HN 0.386 nan 8.300 nan 0.000 0.489 14 I N 1.629 122.297 120.570 0.163 0.000 2.236 14 I HA -0.280 3.891 4.170 0.001 0.000 0.249 14 I C 2.474 178.624 176.117 0.056 0.000 1.102 14 I CA 1.741 63.078 61.300 0.062 0.000 1.365 14 I CB -0.622 37.400 38.000 0.035 0.000 1.051 14 I HN 0.684 nan 8.210 nan 0.000 0.420 15 E N -0.559 119.635 120.200 -0.010 0.000 2.204 15 E HA -0.268 4.083 4.350 0.001 0.000 0.194 15 E C 1.921 178.545 176.600 0.040 0.000 0.989 15 E CA 1.866 58.234 56.400 -0.052 0.000 0.824 15 E CB -0.918 28.695 29.700 -0.145 0.000 0.756 15 E HN 0.694 nan 8.360 nan 0.000 0.477 16 H N 0.823 120.069 119.070 0.294 0.000 2.372 16 H HA 0.150 4.708 4.556 0.002 0.000 0.301 16 H C 2.345 177.969 175.328 0.494 0.000 1.065 16 H CA 1.338 57.673 56.048 0.480 0.000 1.364 16 H CB 0.008 30.052 29.762 0.470 0.000 1.406 16 H HN 0.060 nan 8.280 nan 0.000 0.521 17 I N 0.255 121.060 120.570 0.391 0.000 2.226 17 I HA -0.240 3.931 4.170 0.001 0.000 0.245 17 I C 1.742 177.978 176.117 0.197 0.000 1.100 17 I CA 0.612 62.069 61.300 0.262 0.000 1.374 17 I CB -0.132 37.865 38.000 -0.006 0.000 1.057 17 I HN 0.198 nan 8.210 nan 0.000 0.413 18 L N 0.471 121.775 121.223 0.136 0.000 2.081 18 L HA -0.268 4.072 4.340 0.001 0.000 0.212 18 L C 2.446 179.345 176.870 0.049 0.000 1.080 18 L CA 1.916 56.802 54.840 0.077 0.000 0.754 18 L CB -1.005 41.089 42.059 0.059 0.000 0.893 18 L HN 0.351 nan 8.230 nan 0.000 0.433 19 Q N -1.885 117.975 119.800 0.099 0.000 2.432 19 Q HA -0.028 4.313 4.340 0.001 0.000 0.205 19 Q C 1.576 177.462 176.000 -0.189 0.000 0.945 19 Q CA 0.438 56.234 55.803 -0.011 0.000 0.924 19 Q CB 0.433 29.219 28.738 0.080 0.000 1.016 19 Q HN 0.408 nan 8.270 nan 0.000 0.503 20 I N -0.456 120.037 120.570 -0.130 0.000 3.136 20 I HA 0.065 4.236 4.170 0.001 0.000 0.262 20 I C 0.840 176.729 176.117 -0.380 0.000 1.132 20 I CA 0.476 61.535 61.300 -0.401 0.000 1.450 20 I CB -0.346 37.422 38.000 -0.387 0.000 1.315 20 I HN 0.073 nan 8.210 nan 0.000 0.460 21 L N 3.457 124.624 121.223 -0.093 0.000 2.371 21 L HA 0.169 4.510 4.340 0.001 0.000 0.272 21 L C -1.274 175.574 176.870 -0.038 0.000 1.124 21 L CA -1.079 53.754 54.840 -0.012 0.000 0.816 21 L CB 0.554 42.696 42.059 0.139 0.000 1.129 21 L HN -0.001 nan 8.230 nan 0.000 0.448 22 P HA -0.002 nan 4.420 nan 0.000 0.245 22 P C -0.056 177.142 177.300 -0.170 0.000 1.206 22 P CA 0.304 63.297 63.100 -0.179 0.000 0.781 22 P CB 0.092 31.625 31.700 -0.278 0.000 0.994 23 H N 0.574 119.589 119.070 -0.093 0.000 2.848 23 H HA 0.296 4.853 4.556 0.001 0.000 0.341 23 H C 1.085 176.389 175.328 -0.039 0.000 1.060 23 H CA 0.565 56.572 56.048 -0.068 0.000 1.444 23 H CB 0.426 30.150 29.762 -0.063 0.000 1.446 23 H HN -0.109 nan 8.280 nan 0.000 0.583 24 R N 1.174 121.719 120.500 0.074 0.000 2.922 24 R HA 0.207 4.548 4.340 0.001 0.000 0.256 24 R C -0.848 175.509 176.300 0.095 0.000 1.138 24 R CA -1.316 54.831 56.100 0.079 0.000 0.995 24 R CB 0.724 31.055 30.300 0.052 0.000 1.226 24 R HN 0.644 nan 8.270 nan 0.000 0.481 25 Y N 3.425 123.729 120.300 0.006 0.000 2.712 25 Y HA 0.059 4.611 4.550 0.004 0.000 0.333 25 Y C -1.180 174.716 175.900 -0.007 0.000 1.225 25 Y CA -0.490 57.611 58.100 0.001 0.000 1.499 25 Y CB 0.554 39.012 38.460 -0.003 0.000 1.288 25 Y HN 0.278 nan 8.280 nan 0.000 0.575 26 P HA 0.189 nan 4.420 nan 0.000 0.228 26 P C -0.529 176.564 177.300 -0.346 0.000 1.873 26 P CA 0.123 62.687 63.100 -0.895 0.000 1.033 26 P CB 0.366 31.423 31.700 -1.072 0.000 1.707 27 M N -0.461 119.049 119.600 -0.150 0.000 2.327 27 M HA 0.200 4.680 4.480 0.001 0.000 0.365 27 M C -0.127 176.193 176.300 0.033 0.000 0.992 27 M CA -0.509 54.767 55.300 -0.039 0.000 0.985 27 M CB 0.554 33.159 32.600 0.007 0.000 1.673 27 M HN 0.018 nan 8.290 nan 0.000 0.586 28 L N 2.117 123.357 121.223 0.028 0.000 2.268 28 L HA 0.369 4.710 4.340 0.001 0.000 0.289 28 L C -0.112 176.757 176.870 -0.002 0.000 1.064 28 L CA 0.454 55.304 54.840 0.018 0.000 0.824 28 L CB 0.129 42.223 42.059 0.059 0.000 1.202 28 L HN 0.243 nan 8.230 nan 0.000 0.433 29 L N 6.126 127.327 121.223 -0.036 0.000 3.110 29 L HA 0.391 4.732 4.340 0.001 0.000 0.266 29 L C -0.743 176.175 176.870 0.080 0.000 1.257 29 L CA -0.247 54.623 54.840 0.049 0.000 1.038 29 L CB 0.442 42.565 42.059 0.107 0.000 1.395 29 L HN 0.328 nan 8.230 nan 0.000 0.566 30 V N -1.178 118.736 119.914 -0.001 0.000 2.577 30 V HA 0.310 4.431 4.120 0.001 0.000 0.303 30 V C -0.221 175.813 176.094 -0.099 0.000 1.042 30 V CA -0.493 61.803 62.300 -0.006 0.000 0.872 30 V CB 2.396 34.158 31.823 -0.101 0.000 0.998 30 V HN 0.057 nan 8.190 nan 0.000 0.423 31 D N 2.375 122.660 120.400 -0.191 0.000 2.379 31 D HA 0.199 4.840 4.640 0.001 0.000 0.218 31 D C 0.758 176.856 176.300 -0.337 0.000 1.006 31 D CA 0.537 54.395 54.000 -0.236 0.000 0.893 31 D CB 0.949 41.603 40.800 -0.243 0.000 1.019 31 D HN 0.463 nan 8.370 nan 0.000 0.503 32 R N 0.188 120.363 120.500 -0.542 0.000 2.604 32 R HA 0.313 4.654 4.340 0.001 0.000 0.261 32 R C -1.830 174.185 176.300 -0.474 0.000 1.080 32 R CA -0.520 55.249 56.100 -0.551 0.000 0.917 32 R CB 1.633 31.508 30.300 -0.708 0.000 1.252 32 R HN -0.223 nan 8.270 nan 0.000 0.456 33 I N 3.580 123.931 120.570 -0.366 0.000 2.339 33 I HA 0.208 4.379 4.170 0.001 0.000 0.290 33 I C 1.347 177.369 176.117 -0.158 0.000 0.994 33 I CA -0.381 60.779 61.300 -0.235 0.000 1.191 33 I CB 1.408 39.276 38.000 -0.221 0.000 1.343 33 I HN 0.893 nan 8.210 nan 0.000 0.458 34 T N 0.936 115.445 114.554 -0.075 0.000 3.015 34 T HA 0.239 4.590 4.350 0.001 0.000 0.250 34 T C 0.540 175.222 174.700 -0.030 0.000 1.057 34 T CA 0.108 62.178 62.100 -0.051 0.000 1.066 34 T CB 0.909 69.786 68.868 0.015 0.000 0.959 34 T HN 0.585 nan 8.240 nan 0.000 0.488 35 E N -0.064 120.135 120.200 -0.002 0.000 2.321 35 E HA 0.578 4.929 4.350 0.001 0.000 0.281 35 E C -2.323 174.317 176.600 0.067 0.000 0.910 35 E CA -0.685 55.731 56.400 0.026 0.000 0.770 35 E CB 2.684 32.393 29.700 0.015 0.000 1.225 35 E HN 0.289 nan 8.360 nan 0.000 0.417 36 L N 3.313 124.598 121.223 0.104 0.000 2.516 36 L HA 0.388 4.729 4.340 0.001 0.000 0.267 36 L C -1.591 175.350 176.870 0.118 0.000 0.957 36 L CA -0.193 54.732 54.840 0.142 0.000 0.860 36 L CB 1.736 43.954 42.059 0.264 0.000 1.265 36 L HN 0.487 nan 8.230 nan 0.000 0.403 37 Q N 4.033 123.891 119.800 0.096 0.000 2.339 37 Q HA 0.566 4.907 4.340 0.001 0.000 0.268 37 Q C -0.225 175.822 176.000 0.078 0.000 1.027 37 Q CA -0.732 55.119 55.803 0.081 0.000 0.759 37 Q CB 2.119 30.900 28.738 0.071 0.000 1.244 37 Q HN 0.804 nan 8.270 nan 0.000 0.464 38 A N 3.141 126.004 122.820 0.071 0.000 2.584 38 A HA -0.066 4.255 4.320 0.001 0.000 0.239 38 A C 0.406 178.030 177.584 0.067 0.000 1.043 38 A CA 0.815 52.886 52.037 0.056 0.000 0.756 38 A CB -0.377 18.648 19.000 0.043 0.000 0.963 38 A HN 1.098 nan 8.150 nan 0.000 0.511 39 N N 0.385 119.142 118.700 0.095 0.000 2.828 39 N HA -0.253 4.488 4.740 0.001 0.000 0.248 39 N C 0.746 176.309 175.510 0.088 0.000 1.044 39 N CA 1.834 54.931 53.050 0.078 0.000 0.851 39 N CB -0.831 37.648 38.487 -0.014 0.000 1.136 39 N HN 0.852 nan 8.380 nan 0.000 0.572 40 Q N -0.800 119.065 119.800 0.108 0.000 2.534 40 Q HA 0.211 4.552 4.340 0.001 0.000 0.207 40 Q C -0.094 175.971 176.000 0.108 0.000 0.735 40 Q CA 0.489 56.352 55.803 0.099 0.000 0.904 40 Q CB 0.805 29.589 28.738 0.078 0.000 1.294 40 Q HN 0.411 nan 8.270 nan 0.000 0.553 41 K N -0.361 120.098 120.400 0.099 0.000 2.607 41 K HA 0.625 4.946 4.320 0.001 0.000 0.287 41 K C -1.767 174.884 176.600 0.085 0.000 0.996 41 K CA -0.720 55.625 56.287 0.096 0.000 0.876 41 K CB 1.828 34.385 32.500 0.095 0.000 1.496 41 K HN 0.093 nan 8.250 nan 0.000 0.415 42 I N 1.561 122.177 120.570 0.077 0.000 2.692 42 I HA 0.425 4.596 4.170 0.001 0.000 0.293 42 I C -1.782 174.345 176.117 0.018 0.000 1.200 42 I CA -1.041 60.293 61.300 0.056 0.000 1.036 42 I CB 2.356 40.391 38.000 0.058 0.000 1.258 42 I HN 0.519 nan 8.210 nan 0.000 0.421 43 V N 6.855 126.751 119.914 -0.030 0.000 2.487 43 V HA 0.912 5.033 4.120 0.001 0.000 0.298 43 V C -0.000 176.049 176.094 -0.074 0.000 1.028 43 V CA -0.219 61.992 62.300 -0.148 0.000 0.860 43 V CB 1.073 32.749 31.823 -0.244 0.000 0.991 43 V HN 0.844 nan 8.190 nan 0.000 0.427 44 A N 4.547 127.351 122.820 -0.027 0.000 2.524 44 A HA 1.076 5.397 4.320 0.001 0.000 0.286 44 A C -1.484 176.156 177.584 0.094 0.000 1.203 44 A CA -0.640 51.408 52.037 0.018 0.000 0.736 44 A CB 2.224 21.238 19.000 0.025 0.000 1.322 44 A HN 1.417 nan 8.150 nan 0.000 0.424 45 Y N -1.370 118.878 120.300 -0.087 0.000 2.609 45 Y HA 0.772 5.323 4.550 0.001 0.000 0.336 45 Y C -1.009 174.795 175.900 -0.160 0.000 1.129 45 Y CA -0.978 56.968 58.100 -0.257 0.000 1.040 45 Y CB 1.436 39.756 38.460 -0.233 0.000 1.310 45 Y HN 0.696 nan 8.280 nan 0.000 0.460 46 K N 2.605 122.928 120.400 -0.129 0.000 2.376 46 K HA 0.410 4.731 4.320 0.001 0.000 0.257 46 K C -1.361 175.242 176.600 0.006 0.000 0.939 46 K CA -0.807 55.446 56.287 -0.058 0.000 0.809 46 K CB 1.102 33.600 32.500 -0.004 0.000 1.121 46 K HN 0.871 nan 8.250 nan 0.000 0.425 47 N N 3.345 122.088 118.700 0.071 0.000 2.518 47 N HA 0.169 4.909 4.740 0.001 0.000 0.266 47 N C -0.458 175.026 175.510 -0.043 0.000 1.196 47 N CA -0.040 53.044 53.050 0.056 0.000 0.947 47 N CB 0.525 39.077 38.487 0.107 0.000 1.098 47 N HN 0.425 nan 8.380 nan 0.000 0.450 48 I N 1.021 121.556 120.570 -0.059 0.000 2.339 48 I HA 0.257 4.428 4.170 0.001 0.000 0.290 48 I C 0.804 176.968 176.117 0.080 0.000 0.994 48 I CA -0.367 60.907 61.300 -0.043 0.000 1.191 48 I CB 0.677 38.609 38.000 -0.112 0.000 1.343 48 I HN 0.275 nan 8.210 nan 0.000 0.458 49 T N 4.326 118.989 114.554 0.181 0.000 2.907 49 T HA 0.366 4.717 4.350 0.001 0.000 0.292 49 T C 0.644 175.515 174.700 0.285 0.000 1.043 49 T CA -0.414 61.798 62.100 0.188 0.000 1.003 49 T CB 1.064 70.024 68.868 0.152 0.000 1.084 49 T HN 0.371 nan 8.240 nan 0.000 0.483 50 F N 3.472 123.445 119.950 0.039 0.000 2.269 50 F HA 0.081 4.608 4.527 -0.000 0.000 0.301 50 F C 1.661 177.589 175.800 0.213 0.000 1.082 50 F CA 1.147 59.151 58.000 0.006 0.000 1.360 50 F CB -0.028 38.935 39.000 -0.062 0.000 1.041 50 F HN 0.571 nan 8.300 nan 0.000 0.512 51 N N 1.692 120.516 118.700 0.207 0.000 2.542 51 N HA -0.028 4.713 4.740 0.001 0.000 0.234 51 N C -1.110 174.468 175.510 0.113 0.000 1.257 51 N CA 0.222 53.352 53.050 0.132 0.000 0.883 51 N CB -0.542 38.035 38.487 0.150 0.000 1.197 51 N HN 0.401 nan 8.380 nan 0.000 0.488 52 E N -0.891 119.385 120.200 0.127 0.000 2.176 52 E HA 0.045 4.396 4.350 0.001 0.000 0.267 52 E C -0.075 176.504 176.600 -0.034 0.000 0.893 52 E CA -0.546 55.900 56.400 0.076 0.000 0.761 52 E CB 1.572 31.303 29.700 0.051 0.000 1.133 52 E HN 0.126 nan 8.360 nan 0.000 0.409 53 D N 2.205 122.590 120.400 -0.026 0.000 2.158 53 D HA -0.185 4.456 4.640 0.001 0.000 0.197 53 D C 1.644 177.860 176.300 -0.139 0.000 0.995 53 D CA 0.943 54.911 54.000 -0.053 0.000 0.846 53 D CB 0.160 40.960 40.800 -0.000 0.000 0.941 53 D HN 0.296 nan 8.370 nan 0.000 0.456 54 V N -0.473 119.287 119.914 -0.256 0.000 2.453 54 V HA -0.254 3.867 4.120 0.001 0.000 0.252 54 V C 1.858 177.743 176.094 -0.348 0.000 1.068 54 V CA 1.704 63.781 62.300 -0.372 0.000 1.070 54 V CB -0.633 30.864 31.823 -0.543 0.000 0.664 54 V HN 0.292 nan 8.190 nan 0.000 0.461 55 F N 0.034 119.895 119.950 -0.148 0.000 2.502 55 F HA -0.040 4.487 4.527 -0.000 0.000 0.298 55 F C 2.260 177.973 175.800 -0.145 0.000 1.111 55 F CA 0.855 58.760 58.000 -0.159 0.000 1.445 55 F CB -0.369 38.470 39.000 -0.268 0.000 1.081 55 F HN 0.243 nan 8.300 nan 0.000 0.558 56 N N 0.375 119.075 118.700 0.001 0.000 2.205 56 N HA -0.120 4.620 4.740 0.001 0.000 0.186 56 N C 1.976 177.506 175.510 0.034 0.000 1.015 56 N CA 1.494 54.553 53.050 0.014 0.000 0.862 56 N CB -0.434 38.049 38.487 -0.007 0.000 0.986 56 N HN 0.348 nan 8.380 nan 0.000 0.429 57 G N -2.266 106.532 108.800 -0.004 0.000 3.228 57 G HA2 -0.021 3.940 3.960 0.001 0.000 0.245 57 G HA3 -0.021 3.940 3.960 0.001 0.000 0.245 57 G C 0.056 174.898 174.900 -0.098 0.000 1.051 57 G CA -0.074 45.019 45.100 -0.010 0.000 0.809 57 G HN 0.291 nan 8.290 nan 0.000 0.531 58 H N -0.275 118.619 119.070 -0.293 0.000 2.514 58 H HA 0.423 4.980 4.556 0.001 0.000 0.226 58 H C -1.484 173.588 175.328 -0.427 0.000 1.421 58 H CA -0.444 55.103 56.048 -0.836 0.000 1.394 58 H CB -0.117 29.204 29.762 -0.736 0.000 1.701 58 H HN 0.054 nan 8.280 nan 0.000 0.515 59 F N 0.910 120.935 119.950 0.125 0.000 2.611 59 F HA 0.433 4.961 4.527 0.002 0.000 0.324 59 F C -2.020 173.831 175.800 0.084 0.000 1.061 59 F CA -2.588 55.426 58.000 0.023 0.000 0.954 59 F CB 0.973 39.924 39.000 -0.082 0.000 1.301 59 F HN 0.198 nan 8.300 nan 0.000 0.482 60 P HA 0.033 nan 4.420 nan 0.000 0.262 60 P C -0.211 177.193 177.300 0.173 0.000 1.182 60 P CA 0.755 63.966 63.100 0.184 0.000 0.761 60 P CB 0.215 31.997 31.700 0.136 0.000 0.795 61 N N 0.564 119.364 118.700 0.166 0.000 2.815 61 N HA -0.200 4.541 4.740 0.001 0.000 0.247 61 N C -0.037 175.546 175.510 0.121 0.000 1.030 61 N CA 1.259 54.382 53.050 0.122 0.000 0.881 61 N CB -0.863 37.669 38.487 0.075 0.000 1.134 61 N HN 0.506 nan 8.380 nan 0.000 0.582 62 K N -0.021 120.487 120.400 0.181 0.000 2.987 62 K HA 0.213 4.534 4.320 0.001 0.000 0.224 62 K C -2.913 173.835 176.600 0.247 0.000 1.209 62 K CA -0.968 55.427 56.287 0.180 0.000 0.971 62 K CB 1.666 34.262 32.500 0.161 0.000 1.252 62 K HN -0.084 nan 8.250 nan 0.000 0.580 63 P HA 0.259 nan 4.420 nan 0.000 0.276 63 P C -0.343 177.062 177.300 0.174 0.000 1.264 63 P CA -0.086 63.078 63.100 0.107 0.000 0.769 63 P CB 0.597 32.121 31.700 -0.293 0.000 0.840 64 I N 4.192 125.049 120.570 0.478 0.000 2.478 64 I HA 0.251 4.422 4.170 0.001 0.000 0.287 64 I C 0.042 176.537 176.117 0.630 0.000 1.042 64 I CA -1.116 60.484 61.300 0.500 0.000 1.067 64 I CB 1.674 39.937 38.000 0.438 0.000 1.233 64 I HN 0.154 nan 8.210 nan 0.000 0.431 65 F N 8.848 129.046 119.950 0.414 0.000 2.541 65 F HA 0.283 4.810 4.527 0.000 0.000 0.378 65 F C -1.926 173.790 175.800 -0.141 0.000 1.068 65 F CA -1.907 56.161 58.000 0.113 0.000 1.199 65 F CB 0.383 39.477 39.000 0.155 0.000 1.091 65 F HN 0.229 nan 8.300 nan 0.000 0.555 66 P HA 0.038 nan 4.420 nan 0.000 0.261 66 P C 0.714 177.657 177.300 -0.596 0.000 1.183 66 P CA 0.523 63.070 63.100 -0.922 0.000 0.761 66 P CB 0.769 31.807 31.700 -1.104 0.000 0.785 67 G N 2.960 111.432 108.800 -0.547 0.000 2.469 67 G HA2 -0.275 3.686 3.960 0.001 0.000 0.219 67 G HA3 -0.275 3.686 3.960 0.001 0.000 0.219 67 G C 1.364 176.136 174.900 -0.214 0.000 1.150 67 G CA 1.162 45.817 45.100 -0.742 0.000 0.763 67 G HN 0.496 nan 8.290 nan 0.000 0.561 68 V N -0.921 118.875 119.914 -0.197 0.000 2.594 68 V HA 0.000 4.121 4.120 0.001 0.000 0.253 68 V C 2.596 178.647 176.094 -0.071 0.000 1.069 68 V CA 1.508 63.782 62.300 -0.043 0.000 1.082 68 V CB -0.459 31.305 31.823 -0.098 0.000 0.680 68 V HN 0.342 nan 8.190 nan 0.000 0.469 69 L N -0.614 120.476 121.223 -0.221 0.000 2.240 69 L HA 0.067 4.408 4.340 0.001 0.000 0.211 69 L C 2.601 179.531 176.870 0.099 0.000 1.106 69 L CA 1.219 55.936 54.840 -0.206 0.000 0.793 69 L CB -0.373 41.300 42.059 -0.643 0.000 0.927 69 L HN 0.277 nan 8.230 nan 0.000 0.446 70 I N -0.657 120.039 120.570 0.211 0.000 2.226 70 I HA -0.265 3.906 4.170 0.001 0.000 0.245 70 I C 2.451 178.758 176.117 0.318 0.000 1.100 70 I CA 1.099 62.659 61.300 0.434 0.000 1.374 70 I CB -0.313 37.956 38.000 0.449 0.000 1.057 70 I HN 0.019 nan 8.210 nan 0.000 0.413 71 V N 0.693 120.760 119.914 0.256 0.000 2.343 71 V HA -0.268 3.853 4.120 0.001 0.000 0.247 71 V C 2.532 178.751 176.094 0.209 0.000 1.051 71 V CA 2.085 64.514 62.300 0.216 0.000 1.036 71 V CB -0.629 31.303 31.823 0.182 0.000 0.654 71 V HN 0.414 nan 8.190 nan 0.000 0.451 72 E N 1.242 121.548 120.200 0.176 0.000 2.058 72 E HA -0.170 4.181 4.350 0.001 0.000 0.194 72 E C 2.220 178.796 176.600 -0.039 0.000 0.997 72 E CA 1.855 58.357 56.400 0.171 0.000 0.801 72 E CB -0.949 28.812 29.700 0.103 0.000 0.746 72 E HN 0.460 nan 8.360 nan 0.000 0.450 73 G N 0.034 108.768 108.800 -0.110 0.000 2.450 73 G HA2 -0.266 3.695 3.960 0.001 0.000 0.220 73 G HA3 -0.266 3.695 3.960 0.001 0.000 0.220 73 G C 1.614 175.891 174.900 -1.037 0.000 1.130 73 G CA 1.135 45.925 45.100 -0.517 0.000 0.760 73 G HN 0.279 nan 8.290 nan 0.000 0.557 74 M N 0.651 119.870 119.600 -0.635 0.000 2.175 74 M HA 0.079 4.560 4.480 0.001 0.000 0.264 74 M C 3.043 179.211 176.300 -0.220 0.000 1.063 74 M CA 1.237 56.312 55.300 -0.376 0.000 1.119 74 M CB -0.154 32.431 32.600 -0.025 0.000 1.377 74 M HN 0.292 nan 8.290 nan 0.000 0.415 75 A N 0.150 122.880 122.820 -0.151 0.000 1.902 75 A HA -0.207 4.114 4.320 0.001 0.000 0.217 75 A C 2.009 179.427 177.584 -0.276 0.000 1.181 75 A CA 1.560 53.457 52.037 -0.233 0.000 0.623 75 A CB -0.676 18.070 19.000 -0.422 0.000 0.818 75 A HN 0.544 nan 8.150 nan 0.000 0.443 76 Q N -0.377 119.232 119.800 -0.318 0.000 2.084 76 Q HA -0.111 4.230 4.340 0.001 0.000 0.202 76 Q C 2.475 178.340 176.000 -0.226 0.000 0.978 76 Q CA 1.644 57.241 55.803 -0.344 0.000 0.844 76 Q CB -0.195 28.253 28.738 -0.483 0.000 0.898 76 Q HN 0.650 nan 8.270 nan 0.000 0.426 77 S N 0.391 115.933 115.700 -0.264 0.000 2.359 77 S HA -0.163 4.307 4.470 0.001 0.000 0.224 77 S C 1.952 176.511 174.600 -0.068 0.000 1.035 77 S CA 1.229 59.337 58.200 -0.153 0.000 1.018 77 S CB -0.704 62.399 63.200 -0.162 0.000 0.876 77 S HN 0.651 nan 8.310 nan 0.000 0.448 78 G N 1.162 109.905 108.800 -0.095 0.000 2.440 78 G HA2 -0.100 3.861 3.960 0.001 0.000 0.218 78 G HA3 -0.100 3.861 3.960 0.001 0.000 0.218 78 G C 1.454 176.269 174.900 -0.141 0.000 1.154 78 G CA 1.020 46.076 45.100 -0.074 0.000 0.767 78 G HN 0.572 nan 8.290 nan 0.000 0.552 79 G N 0.181 108.894 108.800 -0.146 0.000 2.422 79 G HA2 -0.195 3.766 3.960 0.001 0.000 0.218 79 G HA3 -0.195 3.766 3.960 0.001 0.000 0.218 79 G C 1.629 176.456 174.900 -0.123 0.000 1.146 79 G CA 0.840 45.847 45.100 -0.154 0.000 0.769 79 G HN 0.375 nan 8.290 nan 0.000 0.547 80 F N 0.567 120.400 119.950 -0.196 0.000 2.146 80 F HA 0.019 4.546 4.527 0.001 0.000 0.298 80 F C 2.307 177.989 175.800 -0.195 0.000 1.096 80 F CA 1.172 59.067 58.000 -0.176 0.000 1.275 80 F CB -0.072 38.816 39.000 -0.187 0.000 1.008 80 F HN 0.128 nan 8.300 nan 0.000 0.480 81 L N 0.801 122.013 121.223 -0.020 0.000 2.017 81 L HA -0.065 4.276 4.340 0.001 0.000 0.208 81 L C 2.483 179.057 176.870 -0.494 0.000 1.073 81 L CA 2.140 56.890 54.840 -0.150 0.000 0.745 81 L CB -1.488 40.523 42.059 -0.080 0.000 0.894 81 L HN 0.130 nan 8.230 nan 0.000 0.432 82 A N -0.800 121.534 122.820 -0.810 0.000 1.873 82 A HA -0.316 4.005 4.320 0.001 0.000 0.218 82 A C 2.336 179.402 177.584 -0.863 0.000 1.193 82 A CA 2.279 53.336 52.037 -1.634 0.000 0.629 82 A CB -1.358 16.698 19.000 -1.574 0.000 0.826 82 A HN 0.581 nan 8.150 nan 0.000 0.447 83 F N 1.576 121.208 119.950 -0.530 0.000 2.113 83 F HA -0.159 4.369 4.527 0.002 0.000 0.297 83 F C 2.788 178.480 175.800 -0.180 0.000 1.103 83 F CA 2.445 60.326 58.000 -0.200 0.000 1.248 83 F CB -0.468 38.418 39.000 -0.189 0.000 0.999 83 F HN 0.342 nan 8.300 nan 0.000 0.475 84 T N -2.842 111.591 114.554 -0.202 0.000 2.962 84 T HA -0.114 4.237 4.350 0.001 0.000 0.270 84 T C 2.078 176.669 174.700 -0.182 0.000 1.088 84 T CA 1.332 63.312 62.100 -0.201 0.000 1.127 84 T CB -0.676 68.007 68.868 -0.308 0.000 0.883 84 T HN 0.223 nan 8.240 nan 0.000 0.493 85 S N 1.426 116.982 115.700 -0.239 0.000 2.368 85 S HA 0.176 4.647 4.470 0.001 0.000 0.224 85 S C 1.865 176.352 174.600 -0.189 0.000 1.029 85 S CA 0.911 59.022 58.200 -0.148 0.000 0.988 85 S CB -0.358 62.794 63.200 -0.080 0.000 0.838 85 S HN 0.435 nan 8.310 nan 0.000 0.462 86 L N -1.149 119.852 121.223 -0.371 0.000 2.162 86 L HA 0.113 4.453 4.340 0.001 0.000 0.205 86 L C 1.734 178.109 176.870 -0.825 0.000 1.086 86 L CA 0.681 55.120 54.840 -0.668 0.000 0.778 86 L CB -0.070 41.315 42.059 -1.123 0.000 0.928 86 L HN 0.415 nan 8.230 nan 0.000 0.446 87 W N -0.444 120.561 121.300 -0.492 0.000 2.555 87 W HA 0.414 5.075 4.660 0.002 0.000 0.324 87 W C 1.050 177.401 176.519 -0.281 0.000 0.973 87 W CA 0.555 57.617 57.345 -0.472 0.000 1.481 87 W CB -0.141 28.810 29.460 -0.848 0.000 1.064 87 W HN 0.170 nan 8.180 nan 0.000 0.543 88 G N 2.042 110.814 108.800 -0.047 0.000 2.645 88 G HA2 -0.345 3.616 3.960 0.001 0.000 0.246 88 G HA3 -0.345 3.616 3.960 0.001 0.000 0.246 88 G C -0.800 174.200 174.900 0.167 0.000 1.322 88 G CA -0.329 44.814 45.100 0.071 0.000 0.898 88 G HN 0.075 nan 8.290 nan 0.000 0.573 89 F N 2.614 122.627 119.950 0.105 0.000 2.600 89 F HA 0.481 5.008 4.527 0.001 0.000 0.345 89 F C 0.372 176.270 175.800 0.164 0.000 1.271 89 F CA -0.110 57.974 58.000 0.139 0.000 1.138 89 F CB 0.257 39.381 39.000 0.207 0.000 1.449 89 F HN 0.341 nan 8.300 nan 0.000 0.645 90 D N 7.664 128.015 120.400 -0.082 0.000 2.404 90 D HA 0.275 4.916 4.640 0.001 0.000 0.267 90 D C -2.066 174.124 176.300 -0.184 0.000 1.194 90 D CA -2.075 51.885 54.000 -0.067 0.000 0.910 90 D CB 1.588 42.435 40.800 0.078 0.000 1.090 90 D HN 0.180 nan 8.370 nan 0.000 0.511 91 P HA -0.106 nan 4.420 nan 0.000 0.218 91 P C 1.248 178.411 177.300 -0.227 0.000 1.149 91 P CA 0.681 63.566 63.100 -0.359 0.000 0.817 91 P CB 0.538 32.051 31.700 -0.310 0.000 0.785 92 E N -0.049 120.058 120.200 -0.156 0.000 2.058 92 E HA -0.188 4.163 4.350 0.001 0.000 0.194 92 E C 1.808 178.319 176.600 -0.148 0.000 0.997 92 E CA 1.242 57.569 56.400 -0.121 0.000 0.801 92 E CB -0.443 29.210 29.700 -0.079 0.000 0.746 92 E HN 0.184 nan 8.360 nan 0.000 0.450 93 I N 0.440 120.916 120.570 -0.156 0.000 2.716 93 I HA -0.092 4.079 4.170 0.001 0.000 0.259 93 I C 2.448 178.417 176.117 -0.246 0.000 1.172 93 I CA 0.546 61.703 61.300 -0.239 0.000 1.478 93 I CB -0.119 37.618 38.000 -0.439 0.000 1.104 93 I HN 0.149 nan 8.210 nan 0.000 0.439 94 A N 1.015 123.662 122.820 -0.290 0.000 1.972 94 A HA -0.226 4.095 4.320 0.001 0.000 0.219 94 A C 2.214 179.533 177.584 -0.441 0.000 1.169 94 A CA 1.586 53.191 52.037 -0.719 0.000 0.635 94 A CB -0.393 18.021 19.000 -0.977 0.000 0.810 94 A HN 0.297 nan 8.150 nan 0.000 0.446 95 K N -1.149 119.072 120.400 -0.298 0.000 2.283 95 K HA -0.069 4.251 4.320 0.001 0.000 0.202 95 K C 1.717 178.207 176.600 -0.182 0.000 1.048 95 K CA 1.350 57.508 56.287 -0.215 0.000 0.948 95 K CB -0.154 32.249 32.500 -0.161 0.000 0.742 95 K HN 0.442 nan 8.250 nan 0.000 0.458 96 T N 0.499 114.938 114.554 -0.190 0.000 3.169 96 T HA 0.051 4.402 4.350 0.001 0.000 0.250 96 T C -0.246 174.371 174.700 -0.138 0.000 1.111 96 T CA 0.016 62.027 62.100 -0.148 0.000 1.010 96 T CB 0.122 68.906 68.868 -0.139 0.000 0.984 96 T HN -0.094 nan 8.240 nan 0.000 0.537 97 K N 1.562 121.858 120.400 -0.174 0.000 2.435 97 K HA 0.581 4.902 4.320 0.001 0.000 0.251 97 K C -0.267 176.232 176.600 -0.167 0.000 0.954 97 K CA -0.854 55.351 56.287 -0.137 0.000 0.820 97 K CB 2.424 34.852 32.500 -0.120 0.000 1.292 97 K HN 0.388 nan 8.250 nan 0.000 0.436 98 I N -2.638 117.844 120.570 -0.147 0.000 3.294 98 I HA 0.673 4.844 4.170 0.001 0.000 0.311 98 I C -0.674 175.317 176.117 -0.209 0.000 1.111 98 I CA -1.325 59.828 61.300 -0.244 0.000 0.976 98 I CB 1.999 39.790 38.000 -0.348 0.000 1.260 98 I HN 0.112 nan 8.210 nan 0.000 0.474 99 V N 1.237 120.973 119.914 -0.296 0.000 2.604 99 V HA 0.457 4.577 4.120 0.001 0.000 0.305 99 V C -1.338 174.584 176.094 -0.287 0.000 1.043 99 V CA -0.487 61.705 62.300 -0.179 0.000 0.888 99 V CB 1.402 33.172 31.823 -0.088 0.000 0.995 99 V HN 0.587 nan 8.190 nan 0.000 0.429 100 Y N 2.480 122.779 120.300 -0.002 0.000 2.341 100 Y HA 0.557 5.108 4.550 0.002 0.000 0.338 100 Y C -0.085 175.845 175.900 0.049 0.000 0.965 100 Y CA -0.636 57.490 58.100 0.043 0.000 1.108 100 Y CB 1.763 40.259 38.460 0.059 0.000 1.180 100 Y HN 0.556 nan 8.280 nan 0.000 0.458 101 F N 4.061 124.132 119.950 0.201 0.000 2.578 101 F HA 0.017 4.545 4.527 0.001 0.000 0.381 101 F C 1.011 176.895 175.800 0.139 0.000 1.069 101 F CA 0.737 58.822 58.000 0.143 0.000 1.231 101 F CB 0.604 39.666 39.000 0.103 0.000 1.086 101 F HN 0.637 nan 8.300 nan 0.000 0.564 102 M N 1.084 120.893 119.600 0.348 0.000 2.906 102 M HA 0.097 4.578 4.480 0.001 0.000 0.252 102 M C 0.315 176.729 176.300 0.191 0.000 1.359 102 M CA 0.632 56.061 55.300 0.216 0.000 1.239 102 M CB 0.371 33.063 32.600 0.154 0.000 1.229 102 M HN 0.603 nan 8.290 nan 0.000 0.547 103 T N -0.838 113.851 114.554 0.225 0.000 2.883 103 T HA 0.755 5.106 4.350 0.001 0.000 0.301 103 T C -0.777 174.039 174.700 0.193 0.000 1.158 103 T CA -0.827 61.367 62.100 0.157 0.000 1.007 103 T CB 2.286 71.218 68.868 0.105 0.000 1.186 103 T HN 0.093 nan 8.240 nan 0.000 0.499 104 I N 0.836 121.461 120.570 0.091 0.000 2.619 104 I HA 0.654 4.825 4.170 0.001 0.000 0.292 104 I C -1.170 174.968 176.117 0.035 0.000 1.100 104 I CA -0.674 60.669 61.300 0.071 0.000 1.043 104 I CB 2.418 40.398 38.000 -0.033 0.000 1.239 104 I HN 0.725 nan 8.210 nan 0.000 0.420 105 D N 4.002 124.424 120.400 0.036 0.000 2.602 105 D HA 0.393 5.034 4.640 0.001 0.000 0.236 105 D C -0.954 175.344 176.300 -0.004 0.000 1.209 105 D CA -0.381 53.628 54.000 0.014 0.000 0.831 105 D CB 1.436 42.252 40.800 0.026 0.000 1.478 105 D HN 0.297 nan 8.370 nan 0.000 0.438 106 K N -0.485 119.902 120.400 -0.020 0.000 3.077 106 K HA -0.138 4.182 4.320 0.001 0.000 0.264 106 K C -0.403 176.152 176.600 -0.074 0.000 1.008 106 K CA 0.297 56.563 56.287 -0.034 0.000 0.740 106 K CB -2.383 30.110 32.500 -0.012 0.000 1.273 106 K HN 0.311 nan 8.250 nan 0.000 0.477 107 V N -0.418 119.421 119.914 -0.125 0.000 2.498 107 V HA 0.438 4.559 4.120 0.001 0.000 0.279 107 V C 0.175 176.045 176.094 -0.373 0.000 1.048 107 V CA -0.271 61.874 62.300 -0.259 0.000 0.967 107 V CB 0.837 32.478 31.823 -0.304 0.000 0.988 107 V HN 0.311 nan 8.190 nan 0.000 0.473 108 K N 6.084 126.240 120.400 -0.407 0.000 2.397 108 K HA 0.548 4.869 4.320 0.001 0.000 0.253 108 K C -1.508 174.868 176.600 -0.373 0.000 0.932 108 K CA -0.256 55.838 56.287 -0.323 0.000 0.795 108 K CB 2.278 34.708 32.500 -0.116 0.000 1.159 108 K HN 0.708 nan 8.250 nan 0.000 0.424 109 F N 2.855 122.841 119.950 0.061 0.000 2.332 109 F HA 0.377 4.905 4.527 0.002 0.000 0.368 109 F C 1.311 177.151 175.800 0.067 0.000 1.110 109 F CA -0.639 57.405 58.000 0.073 0.000 1.087 109 F CB 1.219 40.267 39.000 0.080 0.000 1.235 109 F HN 0.407 nan 8.300 nan 0.000 0.470 110 R N 2.439 123.075 120.500 0.227 0.000 2.123 110 R HA 0.368 4.709 4.340 0.001 0.000 0.209 110 R C -0.107 176.275 176.300 0.136 0.000 1.078 110 R CA 0.595 56.782 56.100 0.144 0.000 1.028 110 R CB 0.553 30.911 30.300 0.096 0.000 0.939 110 R HN 0.452 nan 8.270 nan 0.000 0.463 111 I N 2.580 123.240 120.570 0.151 0.000 2.499 111 I HA 0.291 4.462 4.170 0.001 0.000 0.288 111 I C -2.420 173.781 176.117 0.140 0.000 1.048 111 I CA -2.721 58.652 61.300 0.122 0.000 1.062 111 I CB 2.386 40.442 38.000 0.093 0.000 1.238 111 I HN -0.135 nan 8.210 nan 0.000 0.426 112 P HA 0.109 nan 4.420 nan 0.000 0.268 112 P C -0.679 176.708 177.300 0.145 0.000 1.205 112 P CA -0.108 63.076 63.100 0.139 0.000 0.771 112 P CB 0.985 32.763 31.700 0.131 0.000 0.858 113 V N 3.184 123.211 119.914 0.189 0.000 2.435 113 V HA 0.505 4.626 4.120 0.001 0.000 0.290 113 V C 0.746 176.979 176.094 0.232 0.000 1.030 113 V CA -0.126 62.289 62.300 0.193 0.000 0.881 113 V CB 1.352 33.314 31.823 0.233 0.000 0.983 113 V HN 0.856 nan 8.190 nan 0.000 0.445 114 T N 3.141 117.777 114.554 0.138 0.000 2.906 114 T HA 0.631 4.981 4.350 0.001 0.000 0.295 114 T C -3.127 171.580 174.700 0.011 0.000 1.075 114 T CA -2.624 59.522 62.100 0.077 0.000 1.005 114 T CB 2.105 70.994 68.868 0.035 0.000 1.136 114 T HN 0.327 nan 8.240 nan 0.000 0.498 115 P HA 0.227 nan 4.420 nan 0.000 0.261 115 P C 1.145 178.436 177.300 -0.016 0.000 1.165 115 P CA 1.825 64.887 63.100 -0.062 0.000 0.759 115 P CB -0.050 31.591 31.700 -0.098 0.000 0.772 116 G N 1.870 110.673 108.800 0.004 0.000 2.213 116 G HA2 -0.173 3.788 3.960 0.001 0.000 0.226 116 G HA3 -0.173 3.788 3.960 0.001 0.000 0.226 116 G C -0.118 174.772 174.900 -0.016 0.000 0.992 116 G CA -0.358 44.740 45.100 -0.004 0.000 0.632 116 G HN 0.498 nan 8.290 nan 0.000 0.511 117 D N 0.244 120.632 120.400 -0.019 0.000 2.302 117 D HA 0.481 5.122 4.640 0.001 0.000 0.248 117 D C 0.607 176.869 176.300 -0.063 0.000 1.094 117 D CA -0.218 53.760 54.000 -0.037 0.000 0.897 117 D CB 0.933 41.718 40.800 -0.025 0.000 1.200 117 D HN 0.335 nan 8.370 nan 0.000 0.429 118 R N 2.587 123.035 120.500 -0.087 0.000 2.204 118 R HA 0.250 4.591 4.340 0.001 0.000 0.341 118 R C -0.902 175.313 176.300 -0.141 0.000 1.035 118 R CA -0.792 55.233 56.100 -0.125 0.000 0.887 118 R CB 0.160 30.329 30.300 -0.218 0.000 1.114 118 R HN 0.204 nan 8.270 nan 0.000 0.473 119 L N 4.428 125.550 121.223 -0.169 0.000 2.312 119 L HA 0.229 4.570 4.340 0.001 0.000 0.287 119 L C -0.311 176.296 176.870 -0.439 0.000 1.091 119 L CA 0.393 55.070 54.840 -0.272 0.000 0.846 119 L CB 0.825 42.682 42.059 -0.336 0.000 1.219 119 L HN 0.588 nan 8.230 nan 0.000 0.439 120 E N 4.111 124.152 120.200 -0.265 0.000 2.200 120 E HA 0.208 4.559 4.350 0.001 0.000 0.283 120 E C -1.446 175.080 176.600 -0.123 0.000 1.015 120 E CA -0.535 55.752 56.400 -0.189 0.000 0.819 120 E CB 0.620 30.316 29.700 -0.007 0.000 1.081 120 E HN 0.558 nan 8.360 nan 0.000 0.397 121 Y N 3.291 123.624 120.300 0.054 0.000 2.353 121 Y HA 0.246 4.796 4.550 0.001 0.000 0.340 121 Y C 0.060 175.935 175.900 -0.042 0.000 0.972 121 Y CA -0.890 57.248 58.100 0.063 0.000 1.157 121 Y CB 0.980 39.458 38.460 0.029 0.000 1.157 121 Y HN 0.407 nan 8.280 nan 0.000 0.495 122 H N 5.542 124.730 119.070 0.196 0.000 2.595 122 H HA 0.447 5.004 4.556 0.001 0.000 0.313 122 H C -1.126 174.274 175.328 0.121 0.000 1.023 122 H CA -0.648 55.478 56.048 0.130 0.000 1.218 122 H CB 1.510 31.327 29.762 0.092 0.000 1.403 122 H HN 0.545 nan 8.280 nan 0.000 0.477 123 L N 3.179 124.509 121.223 0.180 0.000 2.381 123 L HA 0.274 4.615 4.340 0.001 0.000 0.268 123 L C -0.038 176.908 176.870 0.126 0.000 0.997 123 L CA -0.636 54.289 54.840 0.141 0.000 0.818 123 L CB 2.453 44.575 42.059 0.104 0.000 1.310 123 L HN 0.670 nan 8.230 nan 0.000 0.416 124 E N 1.470 121.743 120.200 0.121 0.000 2.277 124 E HA 0.642 4.993 4.350 0.001 0.000 0.266 124 E C -1.374 175.303 176.600 0.128 0.000 0.901 124 E CA -1.030 55.439 56.400 0.116 0.000 0.782 124 E CB 2.209 31.969 29.700 0.100 0.000 1.228 124 E HN 0.180 nan 8.360 nan 0.000 0.424 125 V N 3.964 123.964 119.914 0.143 0.000 2.455 125 V HA 0.027 4.148 4.120 0.001 0.000 0.273 125 V C 0.982 177.146 176.094 0.116 0.000 1.045 125 V CA -0.039 62.362 62.300 0.169 0.000 0.976 125 V CB 0.433 32.377 31.823 0.202 0.000 0.993 125 V HN 0.746 nan 8.190 nan 0.000 0.475 126 L N 3.390 124.674 121.223 0.102 0.000 2.253 126 L HA 0.312 4.653 4.340 0.001 0.000 0.205 126 L C 0.969 177.860 176.870 0.035 0.000 1.078 126 L CA 0.764 55.642 54.840 0.064 0.000 0.805 126 L CB 0.083 42.178 42.059 0.061 0.000 0.963 126 L HN 0.603 nan 8.230 nan 0.000 0.459 127 K N -0.355 120.062 120.400 0.029 0.000 2.578 127 K HA 0.369 4.690 4.320 0.001 0.000 0.269 127 K C -1.707 174.837 176.600 -0.094 0.000 0.941 127 K CA -0.638 55.620 56.287 -0.048 0.000 0.847 127 K CB 1.805 34.272 32.500 -0.056 0.000 1.397 127 K HN 0.169 nan 8.250 nan 0.000 0.422 128 H N 0.595 119.430 119.070 -0.391 0.000 3.029 128 H HA 0.509 5.066 4.556 0.002 0.000 0.358 128 H C -1.983 173.016 175.328 -0.547 0.000 1.129 128 H CA -0.987 54.628 56.048 -0.722 0.000 1.230 128 H CB 1.513 30.305 29.762 -1.616 0.000 1.827 128 H HN 0.563 nan 8.280 nan 0.000 0.530 129 K N 3.201 123.315 120.400 -0.476 0.000 2.619 129 K HA 0.524 4.845 4.320 0.001 0.000 0.251 129 K C 0.310 176.810 176.600 -0.167 0.000 0.987 129 K CA -0.548 55.539 56.287 -0.333 0.000 0.844 129 K CB 1.891 34.242 32.500 -0.248 0.000 1.237 129 K HN 1.152 nan 8.250 nan 0.000 0.447 130 G N 3.295 112.032 108.800 -0.106 0.000 2.596 130 G HA2 -0.349 3.612 3.960 0.001 0.000 0.304 130 G HA3 -0.349 3.612 3.960 0.001 0.000 0.304 130 G C 0.635 175.618 174.900 0.138 0.000 1.189 130 G CA 0.491 45.592 45.100 0.001 0.000 0.986 130 G HN 0.538 nan 8.290 nan 0.000 0.548 131 M N 0.704 120.412 119.600 0.181 0.000 2.541 131 M HA 0.314 4.795 4.480 0.001 0.000 0.252 131 M C 1.063 177.604 176.300 0.402 0.000 1.125 131 M CA 0.582 56.073 55.300 0.318 0.000 1.091 131 M CB -0.331 32.420 32.600 0.251 0.000 1.420 131 M HN 0.323 nan 8.290 nan 0.000 0.486 132 I N 0.149 120.860 120.570 0.234 0.000 2.312 132 I HA 0.118 4.289 4.170 0.001 0.000 0.291 132 I C -1.122 175.074 176.117 0.131 0.000 1.031 132 I CA -0.232 61.181 61.300 0.189 0.000 1.293 132 I CB -0.356 37.685 38.000 0.068 0.000 1.403 132 I HN 0.175 nan 8.210 nan 0.000 0.484 133 W N 5.144 126.481 121.300 0.061 0.000 2.600 133 W HA 0.476 5.137 4.660 0.002 0.000 0.325 133 W C 0.162 176.711 176.519 0.051 0.000 1.034 133 W CA -0.550 56.835 57.345 0.067 0.000 1.226 133 W CB 1.281 30.762 29.460 0.034 0.000 1.379 133 W HN 0.414 nan 8.180 nan 0.000 0.466 134 Q N 3.356 123.282 119.800 0.210 0.000 2.347 134 Q HA 0.602 4.943 4.340 0.001 0.000 0.262 134 Q C -0.829 175.271 176.000 0.167 0.000 0.980 134 Q CA -0.548 55.347 55.803 0.155 0.000 0.867 134 Q CB 1.321 30.111 28.738 0.087 0.000 1.242 134 Q HN 0.474 nan 8.270 nan 0.000 0.453 135 V N 0.517 120.523 119.914 0.155 0.000 2.864 135 V HA 1.064 5.185 4.120 0.001 0.000 0.314 135 V C -0.223 175.938 176.094 0.112 0.000 1.073 135 V CA -0.391 61.993 62.300 0.139 0.000 0.956 135 V CB 1.777 33.680 31.823 0.133 0.000 1.023 135 V HN 0.755 nan 8.190 nan 0.000 0.435 136 G N -0.308 108.555 108.800 0.104 0.000 2.718 136 G HA2 0.923 4.884 3.960 0.001 0.000 0.295 136 G HA3 0.923 4.884 3.960 0.001 0.000 0.295 136 G C -0.405 174.554 174.900 0.099 0.000 1.421 136 G CA 0.021 45.177 45.100 0.092 0.000 0.902 136 G HN 1.787 nan 8.290 nan 0.000 0.501 137 G N -0.842 108.016 108.800 0.097 0.000 2.452 137 G HA2 0.721 4.682 3.960 0.001 0.000 0.224 137 G HA3 0.721 4.682 3.960 0.001 0.000 0.224 137 G C -0.440 174.528 174.900 0.114 0.000 1.208 137 G CA 0.949 46.116 45.100 0.113 0.000 0.946 137 G HN 1.796 nan 8.290 nan 0.000 0.481 138 T N -2.258 112.387 114.554 0.152 0.000 2.883 138 T HA 0.871 5.222 4.350 0.001 0.000 0.296 138 T C -0.388 174.452 174.700 0.233 0.000 1.117 138 T CA 0.211 62.397 62.100 0.142 0.000 1.006 138 T CB 1.797 70.702 68.868 0.061 0.000 1.191 138 T HN 2.120 nan 8.240 nan 0.000 0.508 139 A N 1.188 124.139 122.820 0.217 0.000 2.318 139 A HA 0.750 5.071 4.320 0.001 0.000 0.324 139 A C -0.494 177.179 177.584 0.148 0.000 1.170 139 A CA -0.779 51.401 52.037 0.239 0.000 0.810 139 A CB 1.045 20.215 19.000 0.283 0.000 1.198 139 A HN 0.806 nan 8.150 nan 0.000 0.484 140 Q N 0.710 120.583 119.800 0.122 0.000 2.372 140 Q HA 0.612 4.953 4.340 0.001 0.000 0.273 140 Q C -1.488 174.527 176.000 0.026 0.000 1.078 140 Q CA -0.785 55.057 55.803 0.065 0.000 0.806 140 Q CB 2.933 31.696 28.738 0.042 0.000 1.332 140 Q HN 0.489 nan 8.270 nan 0.000 0.435 141 V N 2.230 122.152 119.914 0.014 0.000 2.444 141 V HA 0.164 4.285 4.120 0.001 0.000 0.294 141 V C -0.320 175.767 176.094 -0.012 0.000 1.022 141 V CA -0.484 61.810 62.300 -0.011 0.000 0.850 141 V CB 1.548 33.369 31.823 -0.002 0.000 0.992 141 V HN 0.939 nan 8.190 nan 0.000 0.426 142 D N 4.405 124.789 120.400 -0.028 0.000 2.689 142 D HA -0.173 4.468 4.640 0.001 0.000 0.237 142 D C 1.306 177.597 176.300 -0.016 0.000 1.148 142 D CA 1.956 55.940 54.000 -0.026 0.000 0.656 142 D CB -1.036 39.750 40.800 -0.023 0.000 1.050 142 D HN 1.518 nan 8.370 nan 0.000 0.426 143 G N -0.232 108.561 108.800 -0.013 0.000 2.189 143 G HA2 -0.373 3.588 3.960 0.001 0.000 0.267 143 G HA3 -0.373 3.588 3.960 0.001 0.000 0.267 143 G C 0.390 175.275 174.900 -0.024 0.000 0.975 143 G CA 0.862 45.951 45.100 -0.019 0.000 0.644 143 G HN 0.599 nan 8.290 nan 0.000 0.537 144 K N 0.299 120.693 120.400 -0.011 0.000 2.159 144 K HA 0.536 4.856 4.320 0.001 0.000 0.266 144 K C 0.291 176.895 176.600 0.006 0.000 0.975 144 K CA -0.849 55.437 56.287 -0.003 0.000 0.865 144 K CB 2.542 35.048 32.500 0.009 0.000 1.087 144 K HN -0.001 nan 8.250 nan 0.000 0.446 145 V N 3.935 123.852 119.914 0.006 0.000 2.450 145 V HA -0.051 4.070 4.120 0.001 0.000 0.281 145 V C 1.143 177.272 176.094 0.058 0.000 1.019 145 V CA 0.241 62.555 62.300 0.024 0.000 1.062 145 V CB 0.898 32.729 31.823 0.013 0.000 0.979 145 V HN 0.665 nan 8.190 nan 0.000 0.477 146 V N 4.345 124.311 119.914 0.087 0.000 2.949 146 V HA 0.433 4.554 4.120 0.001 0.000 0.245 146 V C 0.804 177.007 176.094 0.181 0.000 1.086 146 V CA 1.355 63.731 62.300 0.128 0.000 1.097 146 V CB 0.604 32.505 31.823 0.130 0.000 0.762 146 V HN 0.947 nan 8.190 nan 0.000 0.470 147 A N -0.404 122.517 122.820 0.167 0.000 2.612 147 A HA 0.768 5.089 4.320 0.001 0.000 0.293 147 A C -1.295 176.343 177.584 0.089 0.000 1.075 147 A CA -0.618 51.517 52.037 0.163 0.000 0.680 147 A CB 1.477 20.660 19.000 0.304 0.000 1.279 147 A HN 0.253 nan 8.150 nan 0.000 0.411 148 E N -0.413 119.791 120.200 0.007 0.000 2.288 148 E HA 0.764 5.115 4.350 0.001 0.000 0.268 148 E C -0.578 176.003 176.600 -0.032 0.000 0.885 148 E CA -0.706 55.698 56.400 0.006 0.000 0.767 148 E CB 2.480 32.174 29.700 -0.010 0.000 1.220 148 E HN 1.310 nan 8.360 nan 0.000 0.427 149 A N 1.979 124.810 122.820 0.019 0.000 2.605 149 A HA 0.520 4.840 4.320 0.001 0.000 0.294 149 A C -1.540 176.078 177.584 0.056 0.000 1.062 149 A CA -0.829 51.220 52.037 0.019 0.000 0.682 149 A CB 1.465 20.494 19.000 0.048 0.000 1.278 149 A HN 0.560 nan 8.150 nan 0.000 0.410 150 E N 0.142 120.377 120.200 0.058 0.000 2.238 150 E HA 0.666 5.017 4.350 0.001 0.000 0.267 150 E C -1.378 175.293 176.600 0.118 0.000 0.887 150 E CA -0.789 55.660 56.400 0.082 0.000 0.769 150 E CB 2.560 32.297 29.700 0.062 0.000 1.187 150 E HN 0.786 nan 8.360 nan 0.000 0.416 151 L N -1.075 120.236 121.223 0.146 0.000 2.518 151 L HA 0.641 4.982 4.340 0.001 0.000 0.257 151 L C -1.187 175.785 176.870 0.170 0.000 0.980 151 L CA -0.928 54.040 54.840 0.213 0.000 0.837 151 L CB 1.826 44.099 42.059 0.357 0.000 1.410 151 L HN 0.340 nan 8.230 nan 0.000 0.410 152 K N 1.467 121.980 120.400 0.189 0.000 2.376 152 K HA 0.930 5.250 4.320 0.001 0.000 0.257 152 K C -1.261 175.421 176.600 0.138 0.000 0.939 152 K CA -0.378 56.001 56.287 0.153 0.000 0.809 152 K CB 1.917 34.497 32.500 0.134 0.000 1.121 152 K HN 1.050 nan 8.250 nan 0.000 0.425 153 A N 4.069 126.951 122.820 0.104 0.000 2.423 153 A HA 0.727 5.048 4.320 0.001 0.000 0.304 153 A C -1.375 176.301 177.584 0.153 0.000 1.104 153 A CA -0.927 51.143 52.037 0.054 0.000 0.757 153 A CB 1.569 20.504 19.000 -0.108 0.000 1.313 153 A HN 0.800 nan 8.150 nan 0.000 0.423 154 M N 1.851 121.549 119.600 0.163 0.000 2.259 154 M HA 0.559 5.039 4.480 0.001 0.000 0.304 154 M C -1.760 174.663 176.300 0.204 0.000 1.019 154 M CA -0.560 54.866 55.300 0.209 0.000 0.922 154 M CB 1.044 33.765 32.600 0.201 0.000 1.600 154 M HN 0.606 nan 8.290 nan 0.000 0.433 155 I N 4.455 125.153 120.570 0.213 0.000 2.379 155 I HA 0.421 4.592 4.170 0.001 0.000 0.290 155 I C 0.094 176.345 176.117 0.223 0.000 1.063 155 I CA -0.231 61.191 61.300 0.202 0.000 1.351 155 I CB 0.900 39.067 38.000 0.279 0.000 1.410 155 I HN 0.751 nan 8.210 nan 0.000 0.505 156 A N 6.121 129.058 122.820 0.194 0.000 2.380 156 A HA 0.532 4.853 4.320 0.001 0.000 0.315 156 A C -0.290 177.366 177.584 0.121 0.000 1.101 156 A CA -0.726 51.431 52.037 0.201 0.000 0.771 156 A CB 1.064 20.264 19.000 0.334 0.000 1.287 156 A HN 0.578 nan 8.150 nan 0.000 0.436 157 E N 0.758 121.019 120.200 0.102 0.000 2.415 157 E HA -0.004 4.347 4.350 0.001 0.000 0.263 157 E C 0.919 177.544 176.600 0.042 0.000 0.995 157 E CA 0.106 56.535 56.400 0.049 0.000 0.915 157 E CB 0.693 30.421 29.700 0.047 0.000 0.951 157 E HN 0.679 nan 8.360 nan 0.000 0.449 158 R N 2.613 123.110 120.500 -0.004 0.000 2.193 158 R HA -0.128 4.213 4.340 0.001 0.000 0.229 158 R C -0.074 176.228 176.300 0.004 0.000 1.110 158 R CA 0.980 57.071 56.100 -0.016 0.000 0.988 158 R CB 0.178 30.443 30.300 -0.058 0.000 0.871 158 R HN 0.716 nan 8.270 nan 0.000 0.458 159 E N 0.000 120.204 120.200 0.007 0.000 2.725 159 E HA 0.000 4.351 4.350 0.001 0.000 0.291 159 E CA 0.000 56.406 56.400 0.009 0.000 0.976 159 E CB 0.000 29.714 29.700 0.024 0.000 0.812 159 E HN 0.000 nan 8.360 nan 0.000 0.440