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 3mcy_1_D DATA FIRST_RESID 1 DATA SEQUENCE FAcKTANGTA IPIGGGSANV YVNLAPVVNV GQNLVVDLST QIFcHNDYPE DATA SEQUENCE TITDYVTLQR GSAYGGVLSN FSGTVKYSGS SYPFPTTSET PRVVYNSRTD DATA SEQUENCE KPWPVALYLT PVSSAGGVAI KAGSLIAVLI LRQTNNYNSD DFQFVWNIYA DATA SEQUENCE NNDVVVPT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 F HA 0.000 nan 4.527 nan 0.000 0.279 1 F C 0.000 175.667 175.800 -0.221 0.000 0.967 1 F CA 0.000 57.901 58.000 -0.165 0.000 1.383 1 F CB 0.000 38.965 39.000 -0.059 0.000 1.145 2 A N 2.813 125.013 122.820 -1.034 0.000 2.564 2 A HA 0.862 5.176 4.320 -0.011 0.000 0.291 2 A C -1.854 175.182 177.584 -0.913 0.000 1.102 2 A CA -0.550 51.076 52.037 -0.684 0.000 0.660 2 A CB 1.466 20.295 19.000 -0.284 0.000 1.283 2 A HN 1.166 nan 8.150 nan 0.000 0.430 3 c N -0.329 117.997 118.600 -0.457 0.000 2.994 3 c HA 0.951 5.515 4.570 -0.011 0.000 0.305 3 c C -0.230 173.944 174.090 0.139 0.000 1.251 3 c CA -0.470 55.715 56.329 -0.239 0.000 1.478 3 c CB 1.955 44.251 42.510 -0.357 0.000 1.922 3 c HN 1.034 nan 8.230 nan 0.000 0.472 4 K N 0.373 120.912 120.400 0.231 0.000 2.532 4 K HA 0.839 5.152 4.320 -0.011 0.000 0.265 4 K C -0.966 175.785 176.600 0.251 0.000 0.948 4 K CA -0.249 56.198 56.287 0.267 0.000 0.842 4 K CB 2.005 34.620 32.500 0.191 0.000 1.392 4 K HN 0.975 nan 8.250 nan 0.000 0.436 5 T N 0.378 115.086 114.554 0.256 0.000 2.918 5 T HA 0.682 5.025 4.350 -0.011 0.000 0.286 5 T C -0.194 174.639 174.700 0.222 0.000 1.026 5 T CA -0.009 62.208 62.100 0.194 0.000 1.031 5 T CB 1.228 70.237 68.868 0.235 0.000 1.046 5 T HN 1.063 nan 8.240 nan 0.000 0.479 6 A N 4.260 127.226 122.820 0.243 0.000 2.545 6 A HA 0.257 4.570 4.320 -0.011 0.000 0.253 6 A C 0.809 178.469 177.584 0.126 0.000 1.074 6 A CA -0.022 52.142 52.037 0.211 0.000 0.760 6 A CB -0.818 18.324 19.000 0.237 0.000 1.005 6 A HN 0.989 nan 8.150 nan 0.000 0.506 7 N N 0.700 119.445 118.700 0.076 0.000 2.676 7 N HA -0.149 4.584 4.740 -0.011 0.000 0.290 7 N C 0.243 175.802 175.510 0.081 0.000 1.109 7 N CA 1.762 54.844 53.050 0.053 0.000 0.779 7 N CB -0.725 37.782 38.487 0.034 0.000 0.947 7 N HN 1.481 nan 8.380 nan 0.000 0.566 8 G N -0.711 108.147 108.800 0.097 0.000 2.430 8 G HA2 0.485 4.438 3.960 -0.011 0.000 0.300 8 G HA3 0.485 4.438 3.960 -0.011 0.000 0.300 8 G C -0.563 174.417 174.900 0.134 0.000 1.330 8 G CA -0.146 45.033 45.100 0.131 0.000 0.813 8 G HN 0.201 nan 8.290 nan 0.000 0.487 9 T N -0.517 114.132 114.554 0.159 0.000 2.880 9 T HA 0.828 5.172 4.350 -0.011 0.000 0.279 9 T C 0.346 175.155 174.700 0.182 0.000 0.990 9 T CA 0.244 62.428 62.100 0.139 0.000 0.938 9 T CB 1.509 70.448 68.868 0.119 0.000 1.206 9 T HN 1.690 nan 8.240 nan 0.000 0.573 10 A N 0.009 122.918 122.820 0.148 0.000 2.532 10 A HA 0.805 5.118 4.320 -0.011 0.000 0.290 10 A C -1.290 176.367 177.584 0.122 0.000 1.143 10 A CA -0.913 51.225 52.037 0.169 0.000 0.728 10 A CB 1.042 20.123 19.000 0.134 0.000 1.317 10 A HN 0.772 nan 8.150 nan 0.000 0.414 11 I N 1.930 122.579 120.570 0.133 0.000 2.390 11 I HA 0.313 4.476 4.170 -0.011 0.000 0.283 11 I C -2.180 174.062 176.117 0.209 0.000 1.016 11 I CA -1.944 59.441 61.300 0.141 0.000 1.151 11 I CB 1.891 40.018 38.000 0.211 0.000 1.293 11 I HN 0.447 nan 8.210 nan 0.000 0.458 12 P HA 0.034 nan 4.420 nan 0.000 0.282 12 P C 0.057 177.416 177.300 0.100 0.000 1.273 12 P CA -0.056 63.083 63.100 0.064 0.000 0.809 12 P CB 0.482 32.180 31.700 -0.004 0.000 1.246 13 I N -0.945 119.635 120.570 0.017 0.000 2.779 13 I HA 0.154 4.318 4.170 -0.011 0.000 0.285 13 I C 1.758 177.689 176.117 -0.310 0.000 1.134 13 I CA 1.036 62.326 61.300 -0.016 0.000 1.398 13 I CB -0.470 37.521 38.000 -0.015 0.000 1.404 13 I HN 0.731 nan 8.210 nan 0.000 0.587 14 G N 3.288 111.633 108.800 -0.759 0.000 2.253 14 G HA2 -0.079 3.874 3.960 -0.011 0.000 0.251 14 G HA3 -0.079 3.874 3.960 -0.011 0.000 0.251 14 G C 0.534 174.516 174.900 -1.529 0.000 0.998 14 G CA 0.129 44.025 45.100 -2.006 0.000 0.621 14 G HN 1.665 nan 8.290 nan 0.000 0.524 15 G N -2.075 106.078 108.800 -1.077 0.000 2.423 15 G HA2 0.622 4.576 3.960 -0.011 0.000 0.684 15 G HA3 0.622 4.576 3.960 -0.011 0.000 0.684 15 G C 0.501 174.931 174.900 -0.783 0.000 1.309 15 G CA 0.841 45.103 45.100 -1.397 0.000 0.950 15 G HN 2.577 nan 8.290 nan 0.000 0.587 16 G N -1.527 106.854 108.800 -0.698 0.000 2.327 16 G HA2 0.810 4.764 3.960 -0.011 0.000 0.291 16 G HA3 0.810 4.764 3.960 -0.011 0.000 0.291 16 G C -0.358 174.337 174.900 -0.342 0.000 1.290 16 G CA 0.859 45.742 45.100 -0.363 0.000 0.857 16 G HN 2.549 nan 8.290 nan 0.000 0.520 17 S N -1.199 114.353 115.700 -0.248 0.000 2.599 17 S HA 1.001 5.465 4.470 -0.011 0.000 0.294 17 S C -0.271 174.208 174.600 -0.202 0.000 1.094 17 S CA 0.349 58.402 58.200 -0.245 0.000 0.931 17 S CB 2.005 65.129 63.200 -0.126 0.000 1.093 17 S HN 2.510 nan 8.310 nan 0.000 0.488 18 A N 1.600 124.322 122.820 -0.163 0.000 2.572 18 A HA 0.770 5.083 4.320 -0.011 0.000 0.295 18 A C -1.591 176.131 177.584 0.231 0.000 1.072 18 A CA -0.970 51.100 52.037 0.054 0.000 0.691 18 A CB 1.240 20.304 19.000 0.107 0.000 1.291 18 A HN 0.728 nan 8.150 nan 0.000 0.404 19 N N 0.373 119.203 118.700 0.217 0.000 2.444 19 N HA 0.544 5.278 4.740 -0.011 0.000 0.262 19 N C -1.011 174.564 175.510 0.108 0.000 0.974 19 N CA -0.172 52.964 53.050 0.143 0.000 0.933 19 N CB 1.701 40.185 38.487 -0.006 0.000 1.137 19 N HN 0.372 nan 8.380 nan 0.000 0.498 20 V N 3.115 123.072 119.914 0.072 0.000 2.459 20 V HA 0.441 4.555 4.120 -0.011 0.000 0.295 20 V C -0.773 175.240 176.094 -0.135 0.000 1.029 20 V CA -0.755 61.588 62.300 0.072 0.000 0.874 20 V CB 0.578 32.476 31.823 0.125 0.000 0.985 20 V HN 0.476 nan 8.190 nan 0.000 0.438 21 Y N 3.486 123.875 120.300 0.149 0.000 2.377 21 Y HA 0.732 5.275 4.550 -0.011 0.000 0.339 21 Y C 0.171 176.121 175.900 0.082 0.000 1.011 21 Y CA -0.985 57.194 58.100 0.131 0.000 1.093 21 Y CB 2.084 40.589 38.460 0.076 0.000 1.201 21 Y HN 0.562 nan 8.280 nan 0.000 0.455 22 V N -0.281 119.750 119.914 0.195 0.000 2.962 22 V HA 0.663 4.777 4.120 -0.011 0.000 0.313 22 V C -1.165 174.975 176.094 0.077 0.000 1.099 22 V CA -0.990 61.367 62.300 0.096 0.000 0.971 22 V CB 2.166 34.004 31.823 0.025 0.000 1.028 22 V HN 0.687 nan 8.190 nan 0.000 0.430 23 N N 2.320 121.043 118.700 0.038 0.000 2.443 23 N HA 0.833 5.567 4.740 -0.011 0.000 0.295 23 N C -0.927 174.577 175.510 -0.010 0.000 1.076 23 N CA -0.303 52.761 53.050 0.023 0.000 0.919 23 N CB 1.512 40.010 38.487 0.018 0.000 1.176 23 N HN 0.803 nan 8.380 nan 0.000 0.487 24 L N 0.352 121.569 121.223 -0.010 0.000 2.354 24 L HA 0.683 5.016 4.340 -0.011 0.000 0.264 24 L C 0.255 177.110 176.870 -0.026 0.000 1.008 24 L CA -1.520 53.296 54.840 -0.039 0.000 0.819 24 L CB 1.573 43.603 42.059 -0.049 0.000 1.339 24 L HN 0.442 nan 8.230 nan 0.000 0.420 25 A N 2.751 125.547 122.820 -0.040 0.000 2.532 25 A HA 0.157 4.470 4.320 -0.011 0.000 0.269 25 A C -1.406 176.185 177.584 0.010 0.000 1.079 25 A CA -0.636 51.391 52.037 -0.016 0.000 0.800 25 A CB -0.628 18.360 19.000 -0.019 0.000 1.000 25 A HN 0.622 nan 8.150 nan 0.000 0.522 26 P HA -0.079 nan 4.420 nan 0.000 0.220 26 P C 0.015 177.342 177.300 0.045 0.000 1.144 26 P CA 1.276 64.394 63.100 0.031 0.000 0.800 26 P CB -0.105 31.610 31.700 0.024 0.000 0.772 27 V N -0.512 119.428 119.914 0.043 0.000 2.610 27 V HA 0.273 4.387 4.120 -0.011 0.000 0.298 27 V C -0.383 175.747 176.094 0.061 0.000 1.067 27 V CA -0.775 61.557 62.300 0.053 0.000 0.894 27 V CB 2.673 34.519 31.823 0.038 0.000 1.015 27 V HN -0.331 nan 8.190 nan 0.000 0.432 28 V N 3.315 123.284 119.914 0.092 0.000 2.656 28 V HA 0.577 4.691 4.120 -0.011 0.000 0.307 28 V C -0.325 175.823 176.094 0.090 0.000 1.051 28 V CA -0.832 61.530 62.300 0.104 0.000 0.893 28 V CB 2.258 34.184 31.823 0.171 0.000 0.999 28 V HN 0.822 nan 8.190 nan 0.000 0.426 29 N N 1.225 119.966 118.700 0.068 0.000 2.493 29 N HA 0.428 5.161 4.740 -0.011 0.000 0.275 29 N C -0.283 175.256 175.510 0.049 0.000 1.186 29 N CA -0.468 52.610 53.050 0.047 0.000 0.978 29 N CB 1.534 40.042 38.487 0.035 0.000 1.184 29 N HN 0.465 nan 8.380 nan 0.000 0.487 30 V N 1.142 121.071 119.914 0.024 0.000 2.540 30 V HA 0.243 4.357 4.120 -0.011 0.000 0.297 30 V C 1.513 177.625 176.094 0.030 0.000 1.024 30 V CA 1.551 63.860 62.300 0.016 0.000 1.105 30 V CB 0.041 31.863 31.823 -0.003 0.000 0.938 30 V HN 1.004 nan 8.190 nan 0.000 0.482 31 G N 3.729 112.554 108.800 0.043 0.000 2.254 31 G HA2 -0.207 3.747 3.960 -0.011 0.000 0.225 31 G HA3 -0.207 3.747 3.960 -0.011 0.000 0.225 31 G C 0.168 175.102 174.900 0.055 0.000 1.003 31 G CA 0.296 45.422 45.100 0.043 0.000 0.622 31 G HN 0.945 nan 8.290 nan 0.000 0.507 32 Q N 0.462 120.300 119.800 0.064 0.000 2.204 32 Q HA 0.769 5.102 4.340 -0.011 0.000 0.254 32 Q C -0.369 175.685 176.000 0.090 0.000 0.981 32 Q CA -0.953 54.889 55.803 0.066 0.000 0.897 32 Q CB 1.140 29.909 28.738 0.052 0.000 1.273 32 Q HN 0.146 nan 8.270 nan 0.000 0.464 33 N N 0.438 119.185 118.700 0.079 0.000 2.476 33 N HA 0.526 5.259 4.740 -0.011 0.000 0.276 33 N C -1.593 173.938 175.510 0.035 0.000 1.204 33 N CA -0.679 52.422 53.050 0.086 0.000 0.974 33 N CB 1.320 39.874 38.487 0.113 0.000 1.204 33 N HN 0.673 nan 8.380 nan 0.000 0.543 34 L N 1.030 122.246 121.223 -0.011 0.000 2.406 34 L HA 0.528 4.862 4.340 -0.011 0.000 0.270 34 L C -1.445 175.297 176.870 -0.213 0.000 0.982 34 L CA -0.671 54.107 54.840 -0.103 0.000 0.843 34 L CB 0.966 42.933 42.059 -0.153 0.000 1.225 34 L HN 0.177 nan 8.230 nan 0.000 0.412 35 V N 4.759 124.509 119.914 -0.274 0.000 2.539 35 V HA 0.475 4.589 4.120 -0.011 0.000 0.292 35 V C -0.108 175.773 176.094 -0.355 0.000 1.045 35 V CA -0.622 61.390 62.300 -0.479 0.000 0.945 35 V CB 1.616 33.133 31.823 -0.510 0.000 0.993 35 V HN 0.490 nan 8.190 nan 0.000 0.464 36 V N 2.797 122.475 119.914 -0.393 0.000 2.398 36 V HA 0.306 4.420 4.120 -0.011 0.000 0.282 36 V C -0.666 175.268 176.094 -0.267 0.000 1.014 36 V CA -0.430 61.706 62.300 -0.274 0.000 0.838 36 V CB 1.460 33.137 31.823 -0.245 0.000 1.018 36 V HN 0.921 nan 8.190 nan 0.000 0.432 37 D N 3.836 124.105 120.400 -0.218 0.000 2.365 37 D HA 0.316 4.950 4.640 -0.011 0.000 0.237 37 D C 0.663 176.852 176.300 -0.185 0.000 1.190 37 D CA 0.017 53.900 54.000 -0.196 0.000 0.867 37 D CB 1.605 42.312 40.800 -0.156 0.000 1.050 37 D HN 0.412 nan 8.370 nan 0.000 0.491 38 L N 2.391 123.479 121.223 -0.225 0.000 2.529 38 L HA -0.038 4.295 4.340 -0.011 0.000 0.223 38 L C 2.231 178.919 176.870 -0.304 0.000 1.113 38 L CA 0.175 54.866 54.840 -0.249 0.000 0.861 38 L CB 0.014 41.904 42.059 -0.281 0.000 1.012 38 L HN 0.339 nan 8.230 nan 0.000 0.461 39 S N -1.636 113.896 115.700 -0.280 0.000 2.440 39 S HA -0.208 4.256 4.470 -0.011 0.000 0.238 39 S C 1.917 176.305 174.600 -0.353 0.000 1.010 39 S CA 1.553 59.577 58.200 -0.294 0.000 0.972 39 S CB -0.805 62.281 63.200 -0.189 0.000 0.774 39 S HN 0.571 nan 8.310 nan 0.000 0.501 40 T N -2.248 112.171 114.554 -0.225 0.000 3.107 40 T HA 0.275 4.618 4.350 -0.011 0.000 0.249 40 T C 1.421 176.080 174.700 -0.068 0.000 1.096 40 T CA 0.243 62.305 62.100 -0.064 0.000 1.012 40 T CB 0.070 68.942 68.868 0.006 0.000 0.977 40 T HN 0.272 nan 8.240 nan 0.000 0.527 41 Q N -0.200 119.416 119.800 -0.307 0.000 2.404 41 Q HA 0.457 4.791 4.340 -0.011 0.000 0.262 41 Q C -0.130 175.684 176.000 -0.310 0.000 0.846 41 Q CA 0.250 55.956 55.803 -0.161 0.000 0.978 41 Q CB 0.893 29.556 28.738 -0.126 0.000 1.156 41 Q HN 0.490 nan 8.270 nan 0.000 0.548 42 I N 1.595 121.784 120.570 -0.636 0.000 2.362 42 I HA 0.368 4.532 4.170 -0.011 0.000 0.289 42 I C -0.919 174.759 176.117 -0.732 0.000 0.994 42 I CA -0.479 60.459 61.300 -0.605 0.000 1.158 42 I CB 0.806 38.474 38.000 -0.554 0.000 1.315 42 I HN -0.025 nan 8.210 nan 0.000 0.451 43 F N 4.395 124.313 119.950 -0.054 0.000 2.551 43 F HA 0.604 5.127 4.527 -0.007 0.000 0.316 43 F C 0.039 175.844 175.800 0.007 0.000 1.089 43 F CA -0.546 57.471 58.000 0.027 0.000 0.915 43 F CB 2.001 41.011 39.000 0.018 0.000 1.186 43 F HN 0.321 nan 8.300 nan 0.000 0.456 44 c N 2.318 121.059 118.600 0.234 0.000 2.797 44 c HA 0.649 5.212 4.570 -0.011 0.000 0.306 44 c C -0.938 173.226 174.090 0.124 0.000 1.207 44 c CA -0.643 55.662 56.329 -0.040 0.000 1.507 44 c CB 1.765 44.113 42.510 -0.270 0.000 2.028 44 c HN 0.943 nan 8.230 nan 0.000 0.475 45 H N 1.004 119.885 119.070 -0.315 0.000 2.928 45 H HA 0.542 5.093 4.556 -0.009 0.000 0.371 45 H C -1.466 173.752 175.328 -0.184 0.000 1.186 45 H CA -0.486 55.497 56.048 -0.109 0.000 1.134 45 H CB 1.386 31.103 29.762 -0.075 0.000 1.824 45 H HN 0.594 nan 8.280 nan 0.000 0.554 46 N N 0.528 119.301 118.700 0.122 0.000 2.456 46 N HA 0.081 4.815 4.740 -0.011 0.000 0.288 46 N C -0.808 174.806 175.510 0.175 0.000 1.059 46 N CA -0.197 52.948 53.050 0.158 0.000 0.946 46 N CB 1.160 39.781 38.487 0.223 0.000 1.150 46 N HN 0.654 nan 8.380 nan 0.000 0.479 47 D N 1.596 122.083 120.400 0.146 0.000 2.358 47 D HA 0.108 4.741 4.640 -0.011 0.000 0.224 47 D C -0.903 175.524 176.300 0.212 0.000 1.123 47 D CA 0.368 54.474 54.000 0.177 0.000 0.833 47 D CB -0.121 40.746 40.800 0.113 0.000 0.946 47 D HN 0.542 nan 8.370 nan 0.000 0.505 48 Y N -0.479 119.836 120.300 0.025 0.000 3.064 48 Y HA 0.149 4.692 4.550 -0.011 0.000 0.229 48 Y C -2.488 173.397 175.900 -0.025 0.000 0.864 48 Y CA -1.220 56.869 58.100 -0.020 0.000 1.141 48 Y CB 1.139 39.545 38.460 -0.091 0.000 1.175 48 Y HN -0.046 nan 8.280 nan 0.000 0.572 49 P HA 0.025 nan 4.420 nan 0.000 0.242 49 P C 0.436 177.686 177.300 -0.082 0.000 1.197 49 P CA 0.931 64.022 63.100 -0.015 0.000 0.765 49 P CB 0.286 32.012 31.700 0.043 0.000 0.936 50 E N -1.105 119.024 120.200 -0.119 0.000 2.442 50 E HA -0.021 4.322 4.350 -0.011 0.000 0.195 50 E C 1.341 177.813 176.600 -0.213 0.000 1.030 50 E CA 1.175 57.515 56.400 -0.099 0.000 0.869 50 E CB -0.294 29.430 29.700 0.040 0.000 0.857 50 E HN 0.359 nan 8.360 nan 0.000 0.505 51 T N -2.562 111.716 114.554 -0.460 0.000 3.313 51 T HA 0.282 4.626 4.350 -0.011 0.000 0.266 51 T C 0.800 175.333 174.700 -0.280 0.000 0.987 51 T CA -0.452 61.443 62.100 -0.341 0.000 1.086 51 T CB -0.023 68.631 68.868 -0.357 0.000 1.159 51 T HN -0.111 nan 8.240 nan 0.000 0.450 52 I N 3.020 123.330 120.570 -0.434 0.000 2.588 52 I HA 0.307 4.471 4.170 -0.011 0.000 0.283 52 I C -0.078 175.946 176.117 -0.155 0.000 1.119 52 I CA -0.001 61.148 61.300 -0.251 0.000 1.419 52 I CB 0.891 38.696 38.000 -0.326 0.000 1.394 52 I HN 0.157 nan 8.210 nan 0.000 0.562 53 T N 4.674 119.149 114.554 -0.133 0.000 2.859 53 T HA 0.296 4.639 4.350 -0.011 0.000 0.281 53 T C -0.658 173.826 174.700 -0.361 0.000 1.005 53 T CA -0.505 61.463 62.100 -0.219 0.000 1.025 53 T CB 1.154 69.863 68.868 -0.266 0.000 0.977 53 T HN 0.405 nan 8.240 nan 0.000 0.458 54 D N 1.532 121.743 120.400 -0.315 0.000 2.375 54 D HA 0.385 5.018 4.640 -0.011 0.000 0.247 54 D C -1.114 174.988 176.300 -0.329 0.000 1.061 54 D CA -0.194 53.654 54.000 -0.254 0.000 0.834 54 D CB 0.999 41.828 40.800 0.049 0.000 1.247 54 D HN 0.378 nan 8.370 nan 0.000 0.489 55 Y N 0.704 121.007 120.300 0.005 0.000 2.328 55 Y HA 0.517 5.061 4.550 -0.010 0.000 0.337 55 Y C 0.071 175.938 175.900 -0.054 0.000 0.966 55 Y CA -0.833 57.285 58.100 0.030 0.000 1.136 55 Y CB 1.469 39.940 38.460 0.019 0.000 1.170 55 Y HN 0.007 nan 8.280 nan 0.000 0.470 56 V N 2.883 122.895 119.914 0.163 0.000 2.656 56 V HA 0.701 4.815 4.120 -0.011 0.000 0.307 56 V C -0.334 175.941 176.094 0.302 0.000 1.051 56 V CA -0.465 61.880 62.300 0.075 0.000 0.893 56 V CB 2.374 34.109 31.823 -0.147 0.000 0.999 56 V HN 0.834 nan 8.190 nan 0.000 0.426 57 T N 3.810 118.506 114.554 0.236 0.000 2.843 57 T HA 0.519 4.862 4.350 -0.011 0.000 0.302 57 T C -1.591 173.202 174.700 0.155 0.000 1.232 57 T CA -0.495 61.694 62.100 0.147 0.000 1.009 57 T CB 1.468 70.321 68.868 -0.024 0.000 1.254 57 T HN 0.516 nan 8.240 nan 0.000 0.504 58 L N 3.807 124.913 121.223 -0.194 0.000 2.385 58 L HA 0.418 4.751 4.340 -0.011 0.000 0.285 58 L C 1.505 178.345 176.870 -0.049 0.000 1.125 58 L CA 0.585 55.423 54.840 -0.003 0.000 0.890 58 L CB 0.513 42.419 42.059 -0.254 0.000 1.251 58 L HN 0.726 nan 8.230 nan 0.000 0.445 59 Q N 4.290 124.130 119.800 0.067 0.000 1.990 59 Q HA 0.016 4.349 4.340 -0.011 0.000 0.200 59 Q C 0.946 176.952 176.000 0.010 0.000 0.980 59 Q CA 1.813 57.627 55.803 0.018 0.000 0.832 59 Q CB 0.074 28.842 28.738 0.049 0.000 0.897 59 Q HN 0.735 nan 8.270 nan 0.000 0.427 60 R N -0.819 119.723 120.500 0.071 0.000 2.512 60 R HA 0.470 4.804 4.340 -0.011 0.000 0.291 60 R C -1.017 175.364 176.300 0.135 0.000 1.097 60 R CA 0.178 56.316 56.100 0.063 0.000 0.940 60 R CB 1.344 31.670 30.300 0.042 0.000 1.198 60 R HN 0.415 nan 8.270 nan 0.000 0.429 61 G N 2.108 110.998 108.800 0.151 0.000 2.329 61 G HA2 0.390 4.344 3.960 -0.011 0.000 0.309 61 G HA3 0.390 4.344 3.960 -0.011 0.000 0.309 61 G C -0.878 174.067 174.900 0.076 0.000 1.110 61 G CA -0.328 44.968 45.100 0.326 0.000 0.923 61 G HN 0.481 nan 8.290 nan 0.000 0.430 62 S N 1.044 116.795 115.700 0.085 0.000 2.552 62 S HA 0.714 5.177 4.470 -0.011 0.000 0.314 62 S C 0.629 175.059 174.600 -0.285 0.000 1.099 62 S CA -0.467 57.590 58.200 -0.239 0.000 1.070 62 S CB 1.841 64.948 63.200 -0.154 0.000 0.998 62 S HN 1.027 nan 8.310 nan 0.000 0.474 63 A N 2.375 124.827 122.820 -0.614 0.000 2.311 63 A HA 0.836 5.150 4.320 -0.011 0.000 0.272 63 A C -0.511 176.893 177.584 -0.299 0.000 1.438 63 A CA 0.459 52.320 52.037 -0.293 0.000 0.819 63 A CB -0.102 18.713 19.000 -0.308 0.000 1.336 63 A HN 0.824 nan 8.150 nan 0.000 0.528 64 Y N -4.631 115.691 120.300 0.036 0.000 2.961 64 Y HA 0.388 4.932 4.550 -0.011 0.000 0.411 64 Y C 1.204 177.133 175.900 0.048 0.000 1.361 64 Y CA -0.086 58.029 58.100 0.026 0.000 1.099 64 Y CB -0.458 38.005 38.460 0.004 0.000 3.188 64 Y HN 1.595 nan 8.280 nan 0.000 0.330 65 G N 0.723 109.701 108.800 0.298 0.000 2.572 65 G HA2 -0.256 3.697 3.960 -0.011 0.000 0.547 65 G HA3 -0.256 3.697 3.960 -0.011 0.000 0.547 65 G C 1.278 176.275 174.900 0.162 0.000 1.354 65 G CA 1.085 46.281 45.100 0.160 0.000 0.935 65 G HN 1.786 nan 8.290 nan 0.000 0.528 66 G N -1.278 107.618 108.800 0.160 0.000 2.776 66 G HA2 0.203 4.156 3.960 -0.011 0.000 0.209 66 G HA3 0.203 4.156 3.960 -0.011 0.000 0.209 66 G C 1.494 176.569 174.900 0.292 0.000 1.145 66 G CA 1.413 46.627 45.100 0.190 0.000 0.791 66 G HN 0.766 nan 8.290 nan 0.000 0.530 67 V N 0.111 120.188 119.914 0.271 0.000 2.535 67 V HA 0.030 4.143 4.120 -0.011 0.000 0.246 67 V C 2.672 178.934 176.094 0.280 0.000 1.045 67 V CA 0.688 63.193 62.300 0.340 0.000 1.058 67 V CB -0.235 31.733 31.823 0.242 0.000 0.689 67 V HN 0.341 nan 8.190 nan 0.000 0.461 68 L N -0.224 121.097 121.223 0.163 0.000 1.973 68 L HA -0.135 4.198 4.340 -0.011 0.000 0.208 68 L C 2.710 179.625 176.870 0.075 0.000 1.073 68 L CA 1.730 56.616 54.840 0.076 0.000 0.746 68 L CB -0.507 41.575 42.059 0.039 0.000 0.891 68 L HN 0.342 nan 8.230 nan 0.000 0.433 69 S N 0.682 116.426 115.700 0.075 0.000 2.460 69 S HA -0.280 4.184 4.470 -0.011 0.000 0.241 69 S C 1.264 175.869 174.600 0.008 0.000 1.051 69 S CA 2.132 60.355 58.200 0.039 0.000 1.223 69 S CB -0.689 62.538 63.200 0.045 0.000 1.160 69 S HN 0.523 nan 8.310 nan 0.000 0.424 70 N N 0.069 118.758 118.700 -0.017 0.000 2.230 70 N HA 0.263 4.997 4.740 -0.011 0.000 0.202 70 N C -0.975 174.247 175.510 -0.480 0.000 1.119 70 N CA 0.179 53.081 53.050 -0.247 0.000 0.851 70 N CB 0.477 38.750 38.487 -0.357 0.000 0.990 70 N HN 0.261 nan 8.380 nan 0.000 0.497 71 F N 0.583 120.562 119.950 0.048 0.000 2.565 71 F HA 0.305 4.826 4.527 -0.010 0.000 0.313 71 F C 0.160 175.999 175.800 0.066 0.000 1.091 71 F CA -1.036 57.002 58.000 0.062 0.000 0.915 71 F CB 1.993 41.043 39.000 0.084 0.000 1.208 71 F HN -0.278 nan 8.300 nan 0.000 0.453 72 S N 1.601 117.457 115.700 0.260 0.000 2.472 72 S HA 0.929 5.392 4.470 -0.011 0.000 0.303 72 S C -0.510 174.223 174.600 0.222 0.000 1.099 72 S CA -0.233 58.078 58.200 0.184 0.000 1.077 72 S CB 1.397 64.662 63.200 0.109 0.000 1.031 72 S HN 1.050 nan 8.310 nan 0.000 0.487 73 G N 2.016 110.950 108.800 0.224 0.000 2.696 73 G HA2 0.610 4.564 3.960 -0.011 0.000 0.295 73 G HA3 0.610 4.564 3.960 -0.011 0.000 0.295 73 G C -1.070 173.982 174.900 0.254 0.000 1.398 73 G CA -0.645 44.614 45.100 0.265 0.000 0.920 73 G HN 0.772 nan 8.290 nan 0.000 0.492 74 T N -0.592 114.072 114.554 0.184 0.000 2.945 74 T HA 0.676 5.020 4.350 -0.011 0.000 0.286 74 T C -0.660 174.115 174.700 0.125 0.000 1.025 74 T CA -0.680 61.490 62.100 0.117 0.000 1.039 74 T CB 2.176 71.011 68.868 -0.055 0.000 1.068 74 T HN 0.673 nan 8.240 nan 0.000 0.497 75 V N 1.115 121.098 119.914 0.115 0.000 2.604 75 V HA 0.675 4.788 4.120 -0.011 0.000 0.305 75 V C -0.756 175.381 176.094 0.072 0.000 1.043 75 V CA -0.723 61.635 62.300 0.097 0.000 0.888 75 V CB 2.002 33.908 31.823 0.139 0.000 0.995 75 V HN 0.724 nan 8.190 nan 0.000 0.429 76 K N 5.792 126.234 120.400 0.069 0.000 2.293 76 K HA 0.484 4.797 4.320 -0.011 0.000 0.267 76 K C -1.527 175.141 176.600 0.113 0.000 1.010 76 K CA -0.453 55.853 56.287 0.032 0.000 0.875 76 K CB 1.012 33.510 32.500 -0.004 0.000 1.106 76 K HN 0.756 nan 8.250 nan 0.000 0.450 77 Y N 2.877 123.218 120.300 0.068 0.000 2.338 77 Y HA 0.335 4.879 4.550 -0.010 0.000 0.328 77 Y C 0.450 176.400 175.900 0.083 0.000 0.965 77 Y CA 0.113 58.245 58.100 0.054 0.000 1.208 77 Y CB 1.461 39.990 38.460 0.115 0.000 1.132 77 Y HN 0.912 nan 8.280 nan 0.000 0.469 78 S N 4.326 119.834 115.700 -0.321 0.000 3.631 78 S HA -0.198 4.265 4.470 -0.011 0.000 0.366 78 S C 1.104 175.697 174.600 -0.011 0.000 0.993 78 S CA 1.716 59.812 58.200 -0.172 0.000 1.167 78 S CB -1.634 61.493 63.200 -0.121 0.000 0.909 78 S HN 2.268 nan 8.310 nan 0.000 0.478 79 G N -0.814 107.970 108.800 -0.026 0.000 2.336 79 G HA2 -0.288 3.665 3.960 -0.011 0.000 0.233 79 G HA3 -0.288 3.665 3.960 -0.011 0.000 0.233 79 G C 0.236 175.110 174.900 -0.044 0.000 1.053 79 G CA 0.380 45.465 45.100 -0.025 0.000 0.625 79 G HN 1.611 nan 8.290 nan 0.000 0.511 80 S N 0.751 116.443 115.700 -0.014 0.000 2.610 80 S HA 0.685 5.148 4.470 -0.011 0.000 0.273 80 S C 0.260 174.654 174.600 -0.344 0.000 1.274 80 S CA 0.100 58.207 58.200 -0.155 0.000 1.023 80 S CB 1.731 64.884 63.200 -0.078 0.000 0.962 80 S HN 0.631 nan 8.310 nan 0.000 0.523 81 S N 1.319 116.684 115.700 -0.559 0.000 2.525 81 S HA 0.737 5.201 4.470 -0.011 0.000 0.290 81 S C -1.235 172.864 174.600 -0.834 0.000 1.152 81 S CA -0.515 57.379 58.200 -0.510 0.000 1.072 81 S CB 0.399 63.407 63.200 -0.320 0.000 1.027 81 S HN 0.607 nan 8.310 nan 0.000 0.500 82 Y N 0.137 120.439 120.300 0.003 0.000 2.689 82 Y HA 0.535 5.079 4.550 -0.011 0.000 0.333 82 Y C -2.806 173.123 175.900 0.049 0.000 1.190 82 Y CA -2.266 55.849 58.100 0.025 0.000 1.063 82 Y CB 0.921 39.401 38.460 0.034 0.000 1.294 82 Y HN 0.398 nan 8.280 nan 0.000 0.466 83 P HA 0.347 nan 4.420 nan 0.000 0.285 83 P C -1.320 176.124 177.300 0.240 0.000 1.269 83 P CA -0.301 62.903 63.100 0.173 0.000 0.844 83 P CB 1.098 32.860 31.700 0.104 0.000 1.094 84 F N 2.425 122.404 119.950 0.049 0.000 2.769 84 F HA 0.468 4.989 4.527 -0.010 0.000 0.358 84 F C -2.930 172.887 175.800 0.029 0.000 1.285 84 F CA -2.203 55.822 58.000 0.042 0.000 1.199 84 F CB 0.902 39.936 39.000 0.055 0.000 1.558 84 F HN 0.147 nan 8.300 nan 0.000 0.583 85 P HA 0.344 nan 4.420 nan 0.000 0.288 85 P C -1.045 176.086 177.300 -0.282 0.000 1.297 85 P CA -0.583 62.025 63.100 -0.821 0.000 0.864 85 P CB 1.536 32.876 31.700 -0.599 0.000 1.237 86 T N -0.187 114.261 114.554 -0.177 0.000 2.744 86 T HA 0.318 4.662 4.350 -0.011 0.000 0.291 86 T C 0.191 174.867 174.700 -0.040 0.000 0.957 86 T CA -0.231 61.860 62.100 -0.014 0.000 1.002 86 T CB -0.618 68.280 68.868 0.049 0.000 0.919 86 T HN 0.425 nan 8.240 nan 0.000 0.468 87 T N 2.584 117.128 114.554 -0.016 0.000 3.783 87 T HA 0.529 4.872 4.350 -0.011 0.000 0.262 87 T C 0.421 175.106 174.700 -0.023 0.000 1.381 87 T CA -0.048 62.038 62.100 -0.023 0.000 1.155 87 T CB -0.631 68.231 68.868 -0.010 0.000 1.256 87 T HN 0.668 nan 8.240 nan 0.000 0.807 88 S N 0.750 116.424 115.700 -0.043 0.000 3.534 88 S HA 0.096 4.560 4.470 -0.011 0.000 0.285 88 S C -1.912 172.627 174.600 -0.102 0.000 1.212 88 S CA -0.208 57.953 58.200 -0.065 0.000 1.868 88 S CB -0.387 62.774 63.200 -0.064 0.000 1.291 88 S HN 0.885 nan 8.310 nan 0.000 0.271 89 E N 0.001 120.104 120.200 -0.161 0.000 2.446 89 E HA 0.695 5.039 4.350 -0.011 0.000 0.276 89 E C -1.123 175.237 176.600 -0.401 0.000 0.969 89 E CA -0.140 56.128 56.400 -0.219 0.000 0.800 89 E CB 2.048 31.659 29.700 -0.148 0.000 1.341 89 E HN 0.799 nan 8.360 nan 0.000 0.460 90 T N -0.097 114.175 114.554 -0.470 0.000 2.952 90 T HA 0.609 4.953 4.350 -0.011 0.000 0.286 90 T C -2.487 172.033 174.700 -0.300 0.000 1.024 90 T CA -1.773 59.951 62.100 -0.626 0.000 1.029 90 T CB 1.237 69.614 68.868 -0.819 0.000 1.094 90 T HN 0.246 nan 8.240 nan 0.000 0.515 91 P HA 0.391 nan 4.420 nan 0.000 0.275 91 P C -0.293 177.055 177.300 0.080 0.000 1.270 91 P CA -0.754 62.353 63.100 0.012 0.000 0.791 91 P CB 0.473 32.242 31.700 0.115 0.000 1.089 92 R N -0.591 119.991 120.500 0.138 0.000 2.528 92 R HA 0.616 4.950 4.340 -0.011 0.000 0.271 92 R C -0.624 175.888 176.300 0.353 0.000 1.056 92 R CA -0.768 55.472 56.100 0.235 0.000 1.117 92 R CB 0.772 31.192 30.300 0.198 0.000 1.085 92 R HN 0.227 nan 8.270 nan 0.000 0.530 93 V N 2.388 122.564 119.914 0.438 0.000 2.789 93 V HA 0.399 4.512 4.120 -0.011 0.000 0.311 93 V C -0.875 175.481 176.094 0.436 0.000 1.073 93 V CA -0.842 61.708 62.300 0.417 0.000 0.921 93 V CB 2.312 34.395 31.823 0.434 0.000 1.009 93 V HN 0.470 nan 8.190 nan 0.000 0.426 94 V N 6.696 126.799 119.914 0.314 0.000 2.530 94 V HA 0.349 4.462 4.120 -0.011 0.000 0.282 94 V C -0.685 175.587 176.094 0.297 0.000 1.048 94 V CA -0.101 62.327 62.300 0.213 0.000 0.997 94 V CB 0.588 32.468 31.823 0.095 0.000 0.987 94 V HN 0.802 nan 8.190 nan 0.000 0.477 95 Y N 4.439 124.762 120.300 0.038 0.000 2.388 95 Y HA 0.362 4.905 4.550 -0.011 0.000 0.328 95 Y C 0.780 176.706 175.900 0.043 0.000 0.963 95 Y CA -0.773 57.385 58.100 0.097 0.000 1.240 95 Y CB 1.331 39.931 38.460 0.234 0.000 1.118 95 Y HN 0.819 nan 8.280 nan 0.000 0.484 96 N N 0.250 118.996 118.700 0.077 0.000 2.194 96 N HA 0.096 4.829 4.740 -0.011 0.000 0.231 96 N C -0.545 174.985 175.510 0.033 0.000 1.247 96 N CA -0.214 52.856 53.050 0.034 0.000 0.884 96 N CB 1.004 39.489 38.487 -0.003 0.000 1.146 96 N HN 0.294 nan 8.380 nan 0.000 0.516 97 S N -0.246 115.486 115.700 0.053 0.000 2.569 97 S HA 0.451 4.914 4.470 -0.011 0.000 0.280 97 S C 0.025 174.686 174.600 0.101 0.000 1.111 97 S CA -0.827 57.403 58.200 0.050 0.000 0.887 97 S CB 2.152 65.355 63.200 0.006 0.000 1.095 97 S HN 0.192 nan 8.310 nan 0.000 0.476 98 R N 1.488 122.040 120.500 0.086 0.000 2.320 98 R HA 0.224 4.558 4.340 -0.011 0.000 0.211 98 R C -0.314 175.993 176.300 0.011 0.000 0.931 98 R CA 0.271 56.435 56.100 0.106 0.000 1.071 98 R CB -0.267 30.077 30.300 0.072 0.000 1.025 98 R HN 0.608 nan 8.270 nan 0.000 0.495 99 T N 1.326 115.890 114.554 0.017 0.000 2.749 99 T HA 0.108 4.452 4.350 -0.011 0.000 0.287 99 T C -1.001 173.710 174.700 0.018 0.000 0.970 99 T CA -0.584 61.498 62.100 -0.029 0.000 0.980 99 T CB 1.136 69.987 68.868 -0.029 0.000 0.924 99 T HN 0.094 nan 8.240 nan 0.000 0.456 100 D N 4.515 124.905 120.400 -0.017 0.000 2.536 100 D HA 0.018 4.651 4.640 -0.011 0.000 0.260 100 D C 0.460 176.846 176.300 0.143 0.000 1.270 100 D CA 0.704 54.762 54.000 0.097 0.000 0.934 100 D CB 0.433 41.255 40.800 0.036 0.000 1.129 100 D HN 0.218 nan 8.370 nan 0.000 0.533 101 K N 3.097 123.621 120.400 0.207 0.000 2.211 101 K HA 0.514 4.828 4.320 -0.011 0.000 0.237 101 K C -2.416 174.393 176.600 0.349 0.000 1.002 101 K CA -1.956 54.448 56.287 0.196 0.000 0.885 101 K CB 0.572 33.056 32.500 -0.028 0.000 1.136 101 K HN 0.065 nan 8.250 nan 0.000 0.448 102 P HA 0.042 nan 4.420 nan 0.000 0.274 102 P C -0.877 176.521 177.300 0.165 0.000 1.231 102 P CA -0.240 62.885 63.100 0.041 0.000 0.790 102 P CB 0.359 32.045 31.700 -0.024 0.000 0.951 103 W N 5.713 126.926 121.300 -0.144 0.000 2.308 103 W HA 0.380 5.032 4.660 -0.012 0.000 0.311 103 W C -2.294 174.126 176.519 -0.164 0.000 1.088 103 W CA -3.016 54.303 57.345 -0.044 0.000 1.309 103 W CB 0.366 29.773 29.460 -0.089 0.000 1.229 103 W HN 0.274 nan 8.180 nan 0.000 0.427 104 P HA 0.073 nan 4.420 nan 0.000 0.238 104 P C -0.842 176.092 177.300 -0.609 0.000 1.794 104 P CA 0.184 63.026 63.100 -0.430 0.000 1.088 104 P CB -0.262 31.221 31.700 -0.362 0.000 1.923 105 V N -0.107 119.458 119.914 -0.581 0.000 2.540 105 V HA 0.956 5.070 4.120 -0.011 0.000 0.302 105 V C -0.388 175.533 176.094 -0.288 0.000 1.035 105 V CA -1.421 60.610 62.300 -0.449 0.000 0.873 105 V CB 1.758 33.184 31.823 -0.661 0.000 0.992 105 V HN 0.359 nan 8.190 nan 0.000 0.428 106 A N 5.135 127.869 122.820 -0.143 0.000 2.435 106 A HA 0.946 5.259 4.320 -0.011 0.000 0.304 106 A C -1.005 176.569 177.584 -0.017 0.000 1.064 106 A CA -0.821 51.148 52.037 -0.113 0.000 0.727 106 A CB 1.799 20.766 19.000 -0.056 0.000 1.284 106 A HN 0.956 nan 8.150 nan 0.000 0.415 107 L N 1.185 122.293 121.223 -0.191 0.000 2.334 107 L HA 0.594 4.928 4.340 -0.011 0.000 0.276 107 L C -1.530 175.264 176.870 -0.127 0.000 1.014 107 L CA -0.716 54.036 54.840 -0.147 0.000 0.815 107 L CB 1.718 43.536 42.059 -0.401 0.000 1.268 107 L HN 0.706 nan 8.230 nan 0.000 0.428 108 Y N 3.074 123.290 120.300 -0.141 0.000 2.329 108 Y HA 0.545 5.089 4.550 -0.010 0.000 0.328 108 Y C -0.453 175.427 175.900 -0.033 0.000 0.992 108 Y CA -0.970 57.083 58.100 -0.079 0.000 1.151 108 Y CB 1.324 39.758 38.460 -0.043 0.000 1.150 108 Y HN 0.259 nan 8.280 nan 0.000 0.450 109 L N 3.679 124.937 121.223 0.058 0.000 2.313 109 L HA 0.732 5.066 4.340 -0.011 0.000 0.283 109 L C -0.209 176.790 176.870 0.215 0.000 1.013 109 L CA -0.643 54.247 54.840 0.084 0.000 0.816 109 L CB 1.958 43.869 42.059 -0.247 0.000 1.236 109 L HN 0.513 nan 8.230 nan 0.000 0.419 110 T N 2.678 117.426 114.554 0.324 0.000 2.855 110 T HA 0.469 4.813 4.350 -0.011 0.000 0.281 110 T C -2.603 172.309 174.700 0.354 0.000 1.007 110 T CA -1.511 60.771 62.100 0.304 0.000 1.009 110 T CB 2.133 71.102 68.868 0.169 0.000 0.983 110 T HN 0.281 nan 8.240 nan 0.000 0.455 111 P HA 0.285 nan 4.420 nan 0.000 0.285 111 P C -0.216 177.028 177.300 -0.093 0.000 1.259 111 P CA -0.676 62.324 63.100 -0.168 0.000 0.794 111 P CB 0.572 32.133 31.700 -0.232 0.000 0.940 112 V N 0.938 120.772 119.914 -0.133 0.000 3.051 112 V HA 0.093 4.206 4.120 -0.011 0.000 0.306 112 V C 1.232 177.279 176.094 -0.078 0.000 1.083 112 V CA 0.279 62.535 62.300 -0.073 0.000 1.104 112 V CB 0.195 31.979 31.823 -0.065 0.000 1.027 112 V HN 0.569 nan 8.190 nan 0.000 0.483 113 S N 2.366 118.039 115.700 -0.045 0.000 2.383 113 S HA -0.200 4.263 4.470 -0.011 0.000 0.229 113 S C 1.914 176.486 174.600 -0.047 0.000 1.030 113 S CA 1.690 59.867 58.200 -0.038 0.000 1.002 113 S CB -0.815 62.371 63.200 -0.023 0.000 0.829 113 S HN 1.011 nan 8.310 nan 0.000 0.467 114 S N 2.498 118.168 115.700 -0.050 0.000 2.402 114 S HA 0.056 4.519 4.470 -0.011 0.000 0.233 114 S C 1.163 175.724 174.600 -0.065 0.000 1.030 114 S CA 0.743 58.913 58.200 -0.049 0.000 1.003 114 S CB -0.684 62.489 63.200 -0.046 0.000 0.813 114 S HN 0.746 nan 8.310 nan 0.000 0.477 115 A N 1.218 123.978 122.820 -0.101 0.000 2.483 115 A HA 0.557 4.870 4.320 -0.011 0.000 0.238 115 A C 0.667 178.196 177.584 -0.091 0.000 1.070 115 A CA 0.446 52.402 52.037 -0.136 0.000 0.770 115 A CB -0.162 18.684 19.000 -0.256 0.000 1.008 115 A HN 0.660 nan 8.150 nan 0.000 0.497 116 G N -0.616 108.140 108.800 -0.074 0.000 2.556 116 G HA2 0.707 4.661 3.960 -0.011 0.000 0.294 116 G HA3 0.707 4.661 3.960 -0.011 0.000 0.294 116 G C 0.070 174.958 174.900 -0.021 0.000 1.516 116 G CA 0.549 45.625 45.100 -0.039 0.000 0.824 116 G HN 2.540 nan 8.290 nan 0.000 0.535 117 G N -1.231 107.567 108.800 -0.004 0.000 2.553 117 G HA2 0.095 4.049 3.960 -0.011 0.000 0.242 117 G HA3 0.095 4.049 3.960 -0.011 0.000 0.242 117 G C 0.136 175.050 174.900 0.023 0.000 1.277 117 G CA 0.017 45.123 45.100 0.010 0.000 0.910 117 G HN 1.779 nan 8.290 nan 0.000 0.576 118 V N 1.686 121.619 119.914 0.033 0.000 2.409 118 V HA 0.399 4.512 4.120 -0.011 0.000 0.270 118 V C 1.623 177.754 176.094 0.062 0.000 1.019 118 V CA 1.394 63.725 62.300 0.053 0.000 1.066 118 V CB 0.332 32.186 31.823 0.052 0.000 1.021 118 V HN 1.731 nan 8.190 nan 0.000 0.476 119 A N 6.532 129.407 122.820 0.091 0.000 2.238 119 A HA 0.447 4.761 4.320 -0.011 0.000 0.210 119 A C 0.701 178.425 177.584 0.233 0.000 1.179 119 A CA 0.488 52.589 52.037 0.107 0.000 0.827 119 A CB 0.112 19.130 19.000 0.030 0.000 0.856 119 A HN 0.645 nan 8.150 nan 0.000 0.488 120 I N -0.877 119.814 120.570 0.201 0.000 2.827 120 I HA 0.304 4.468 4.170 -0.011 0.000 0.298 120 I C -0.858 175.329 176.117 0.116 0.000 1.235 120 I CA -0.824 60.580 61.300 0.172 0.000 1.021 120 I CB 2.276 40.376 38.000 0.166 0.000 1.259 120 I HN -0.099 nan 8.210 nan 0.000 0.427 121 K N 2.892 123.354 120.400 0.103 0.000 2.156 121 K HA 0.722 5.036 4.320 -0.011 0.000 0.254 121 K C -0.606 176.051 176.600 0.094 0.000 0.950 121 K CA -0.493 55.847 56.287 0.089 0.000 0.849 121 K CB 2.222 34.771 32.500 0.082 0.000 1.100 121 K HN 0.774 nan 8.250 nan 0.000 0.434 122 A N 1.185 124.058 122.820 0.088 0.000 2.450 122 A HA 0.454 4.768 4.320 -0.011 0.000 0.255 122 A C 1.011 178.668 177.584 0.122 0.000 1.096 122 A CA 0.992 53.088 52.037 0.099 0.000 0.778 122 A CB -0.294 18.753 19.000 0.078 0.000 1.031 122 A HN 0.970 nan 8.150 nan 0.000 0.494 123 G N 1.694 110.598 108.800 0.174 0.000 2.308 123 G HA2 -0.232 3.721 3.960 -0.011 0.000 0.221 123 G HA3 -0.232 3.721 3.960 -0.011 0.000 0.221 123 G C 0.564 175.638 174.900 0.291 0.000 1.032 123 G CA 0.186 45.423 45.100 0.229 0.000 0.623 123 G HN 1.658 nan 8.290 nan 0.000 0.506 124 S N 2.315 118.124 115.700 0.181 0.000 2.596 124 S HA 0.360 4.824 4.470 -0.011 0.000 0.298 124 S C 0.500 175.121 174.600 0.036 0.000 1.255 124 S CA 0.123 58.393 58.200 0.118 0.000 1.083 124 S CB 1.580 64.832 63.200 0.086 0.000 0.837 124 S HN 1.337 nan 8.310 nan 0.000 0.499 125 L N 4.466 125.613 121.223 -0.127 0.000 2.525 125 L HA 0.180 4.514 4.340 -0.011 0.000 0.278 125 L C 0.624 177.349 176.870 -0.241 0.000 1.218 125 L CA 0.417 54.922 54.840 -0.558 0.000 0.878 125 L CB -0.323 41.346 42.059 -0.652 0.000 1.127 125 L HN 0.790 nan 8.230 nan 0.000 0.492 126 I N 1.846 122.302 120.570 -0.191 0.000 4.442 126 I HA 0.732 4.896 4.170 -0.011 0.000 0.331 126 I C 0.246 176.473 176.117 0.183 0.000 1.364 126 I CA 0.115 61.439 61.300 0.040 0.000 1.207 126 I CB 0.177 38.186 38.000 0.016 0.000 1.298 126 I HN 0.660 nan 8.210 nan 0.000 0.463 127 A N 0.629 123.541 122.820 0.153 0.000 2.590 127 A HA 0.749 5.062 4.320 -0.011 0.000 0.294 127 A C -1.599 176.142 177.584 0.262 0.000 1.046 127 A CA -0.455 51.786 52.037 0.341 0.000 0.684 127 A CB 1.633 20.791 19.000 0.262 0.000 1.279 127 A HN -0.052 nan 8.150 nan 0.000 0.415 128 V N 1.226 121.370 119.914 0.383 0.000 2.709 128 V HA 0.716 4.830 4.120 -0.011 0.000 0.308 128 V C -1.129 175.165 176.094 0.333 0.000 1.062 128 V CA -0.454 62.030 62.300 0.307 0.000 0.901 128 V CB 1.616 33.619 31.823 0.301 0.000 1.003 128 V HN 0.800 nan 8.190 nan 0.000 0.425 129 L N 5.075 126.526 121.223 0.379 0.000 2.370 129 L HA 0.710 5.044 4.340 -0.011 0.000 0.266 129 L C -0.917 176.249 176.870 0.493 0.000 1.002 129 L CA -0.182 54.932 54.840 0.458 0.000 0.818 129 L CB 2.052 44.441 42.059 0.550 0.000 1.325 129 L HN 0.477 nan 8.230 nan 0.000 0.418 130 I N 2.989 123.822 120.570 0.439 0.000 2.466 130 I HA 0.510 4.674 4.170 -0.011 0.000 0.289 130 I C -0.828 175.521 176.117 0.387 0.000 1.026 130 I CA -0.335 61.156 61.300 0.318 0.000 1.078 130 I CB 1.800 39.902 38.000 0.169 0.000 1.249 130 I HN 0.350 nan 8.210 nan 0.000 0.429 131 L N 6.288 127.681 121.223 0.284 0.000 2.313 131 L HA 0.648 4.982 4.340 -0.011 0.000 0.283 131 L C -0.574 176.374 176.870 0.130 0.000 1.013 131 L CA -0.635 54.315 54.840 0.184 0.000 0.816 131 L CB 1.186 43.048 42.059 -0.327 0.000 1.236 131 L HN 0.711 nan 8.230 nan 0.000 0.419 132 R N 4.689 125.248 120.500 0.097 0.000 2.310 132 R HA 0.278 4.611 4.340 -0.011 0.000 0.324 132 R C -0.868 175.418 176.300 -0.023 0.000 0.955 132 R CA -0.518 55.609 56.100 0.045 0.000 0.830 132 R CB 1.207 31.522 30.300 0.025 0.000 1.154 132 R HN 0.671 nan 8.270 nan 0.000 0.458 133 Q N 4.072 123.842 119.800 -0.049 0.000 2.390 133 Q HA 0.176 4.510 4.340 -0.011 0.000 0.249 133 Q C -1.087 174.846 176.000 -0.112 0.000 0.996 133 Q CA -0.224 55.445 55.803 -0.224 0.000 0.899 133 Q CB 1.222 29.710 28.738 -0.417 0.000 1.216 133 Q HN 0.742 nan 8.270 nan 0.000 0.465 134 T N 1.697 116.226 114.554 -0.041 0.000 2.929 134 T HA 0.597 4.940 4.350 -0.011 0.000 0.284 134 T C -0.196 174.592 174.700 0.146 0.000 1.014 134 T CA -0.961 61.159 62.100 0.034 0.000 1.051 134 T CB 1.122 70.023 68.868 0.055 0.000 1.028 134 T HN 0.679 nan 8.240 nan 0.000 0.485 135 N N -0.289 118.508 118.700 0.162 0.000 2.321 135 N HA 0.348 5.081 4.740 -0.011 0.000 0.290 135 N C -0.270 175.409 175.510 0.281 0.000 1.212 135 N CA -1.099 52.055 53.050 0.172 0.000 0.767 135 N CB 0.925 39.486 38.487 0.124 0.000 1.494 135 N HN 0.580 nan 8.380 nan 0.000 0.479 136 N N -0.380 118.493 118.700 0.288 0.000 2.313 136 N HA -0.015 4.719 4.740 -0.011 0.000 0.207 136 N C -0.104 175.543 175.510 0.228 0.000 1.141 136 N CA -0.129 53.100 53.050 0.298 0.000 0.830 136 N CB -0.315 38.368 38.487 0.327 0.000 1.008 136 N HN 0.626 nan 8.380 nan 0.000 0.481 137 Y N 1.074 121.411 120.300 0.061 0.000 2.343 137 Y HA 0.169 4.713 4.550 -0.010 0.000 0.294 137 Y C 0.379 176.301 175.900 0.037 0.000 1.122 137 Y CA 0.788 58.914 58.100 0.044 0.000 1.173 137 Y CB 0.213 38.706 38.460 0.055 0.000 1.077 137 Y HN 0.388 nan 8.280 nan 0.000 0.542 138 N N -3.022 115.716 118.700 0.063 0.000 3.428 138 N HA -0.021 4.713 4.740 -0.011 0.000 0.332 138 N C 0.357 175.851 175.510 -0.027 0.000 1.452 138 N CA 0.346 53.357 53.050 -0.065 0.000 0.865 138 N CB -0.183 38.206 38.487 -0.163 0.000 1.871 138 N HN -0.130 nan 8.380 nan 0.000 0.474 139 S N -1.460 114.201 115.700 -0.065 0.000 2.402 139 S HA -0.015 4.449 4.470 -0.011 0.000 0.229 139 S C -0.146 174.344 174.600 -0.183 0.000 1.021 139 S CA 0.728 58.867 58.200 -0.102 0.000 0.974 139 S CB -0.783 62.359 63.200 -0.098 0.000 0.800 139 S HN 0.620 nan 8.310 nan 0.000 0.484 140 D N 3.506 123.773 120.400 -0.222 0.000 2.662 140 D HA 0.126 4.760 4.640 -0.011 0.000 0.233 140 D C -0.324 175.659 176.300 -0.529 0.000 1.129 140 D CA 0.976 54.627 54.000 -0.581 0.000 0.851 140 D CB 0.175 40.684 40.800 -0.486 0.000 1.152 140 D HN 0.450 nan 8.370 nan 0.000 0.507 141 D N 2.106 122.096 120.400 -0.683 0.000 2.649 141 D HA 0.407 5.041 4.640 -0.011 0.000 0.249 141 D C -1.445 174.525 176.300 -0.549 0.000 1.112 141 D CA -0.533 53.203 54.000 -0.441 0.000 0.850 141 D CB 0.694 41.356 40.800 -0.230 0.000 1.399 141 D HN -0.003 nan 8.370 nan 0.000 0.503 142 F N 0.459 120.353 119.950 -0.093 0.000 2.581 142 F HA 0.268 4.789 4.527 -0.010 0.000 0.311 142 F C 0.125 175.808 175.800 -0.195 0.000 1.113 142 F CA -0.643 57.257 58.000 -0.166 0.000 0.935 142 F CB 2.305 41.200 39.000 -0.174 0.000 1.232 142 F HN 0.142 nan 8.300 nan 0.000 0.445 143 Q N 2.434 122.200 119.800 -0.056 0.000 2.271 143 Q HA 0.550 4.883 4.340 -0.011 0.000 0.258 143 Q C -1.301 174.494 176.000 -0.342 0.000 0.936 143 Q CA -0.606 55.130 55.803 -0.110 0.000 0.909 143 Q CB 2.112 30.804 28.738 -0.076 0.000 1.253 143 Q HN 0.489 nan 8.270 nan 0.000 0.440 144 F N 0.927 120.797 119.950 -0.133 0.000 2.382 144 F HA 0.511 5.032 4.527 -0.010 0.000 0.361 144 F C -0.058 175.451 175.800 -0.486 0.000 1.109 144 F CA -0.672 57.135 58.000 -0.323 0.000 1.031 144 F CB 1.571 40.426 39.000 -0.242 0.000 1.234 144 F HN 0.331 nan 8.300 nan 0.000 0.445 145 V N 4.773 124.429 119.914 -0.430 0.000 2.370 145 V HA 0.358 4.471 4.120 -0.011 0.000 0.283 145 V C -1.362 174.529 176.094 -0.338 0.000 1.023 145 V CA -0.665 61.481 62.300 -0.256 0.000 0.857 145 V CB 0.935 32.690 31.823 -0.113 0.000 0.985 145 V HN 0.663 nan 8.190 nan 0.000 0.443 146 W N 4.822 126.223 121.300 0.169 0.000 2.471 146 W HA 0.521 5.174 4.660 -0.011 0.000 0.318 146 W C 0.076 176.677 176.519 0.137 0.000 1.034 146 W CA -0.550 56.896 57.345 0.169 0.000 1.224 146 W CB 1.042 30.646 29.460 0.239 0.000 1.335 146 W HN 0.487 nan 8.180 nan 0.000 0.452 147 N N 3.434 122.324 118.700 0.316 0.000 2.439 147 N HA 0.343 5.076 4.740 -0.011 0.000 0.249 147 N C -0.943 174.632 175.510 0.108 0.000 1.003 147 N CA -0.712 52.437 53.050 0.165 0.000 0.942 147 N CB 0.948 39.549 38.487 0.190 0.000 1.115 147 N HN 0.084 nan 8.380 nan 0.000 0.505 148 I N 2.934 123.479 120.570 -0.041 0.000 2.395 148 I HA 0.240 4.404 4.170 -0.011 0.000 0.289 148 I C -0.243 175.680 176.117 -0.323 0.000 1.023 148 I CA -0.885 60.377 61.300 -0.063 0.000 1.350 148 I CB -0.480 37.510 38.000 -0.016 0.000 1.409 148 I HN 0.428 nan 8.210 nan 0.000 0.507 149 Y N 3.235 123.445 120.300 -0.150 0.000 2.570 149 Y HA 0.751 5.294 4.550 -0.011 0.000 0.345 149 Y C 0.337 176.237 175.900 -0.001 0.000 1.014 149 Y CA -1.239 56.797 58.100 -0.107 0.000 1.063 149 Y CB 1.706 40.024 38.460 -0.237 0.000 1.272 149 Y HN 0.625 nan 8.280 nan 0.000 0.477 150 A N 1.227 124.165 122.820 0.197 0.000 2.304 150 A HA 0.383 4.696 4.320 -0.011 0.000 0.301 150 A C 0.200 177.904 177.584 0.201 0.000 1.132 150 A CA -0.585 51.543 52.037 0.151 0.000 0.819 150 A CB 0.358 19.415 19.000 0.095 0.000 1.094 150 A HN 0.927 nan 8.150 nan 0.000 0.492 151 N N 0.475 119.266 118.700 0.151 0.000 2.250 151 N HA 0.029 4.763 4.740 -0.011 0.000 0.190 151 N C -0.656 174.902 175.510 0.081 0.000 1.116 151 N CA 0.199 53.325 53.050 0.126 0.000 0.881 151 N CB 0.367 38.916 38.487 0.104 0.000 1.006 151 N HN 0.845 nan 8.380 nan 0.000 0.491 152 N N 0.300 119.043 118.700 0.072 0.000 2.284 152 N HA 0.166 4.900 4.740 -0.011 0.000 0.289 152 N C -1.467 174.080 175.510 0.061 0.000 1.179 152 N CA -0.465 52.619 53.050 0.056 0.000 0.774 152 N CB 1.107 39.619 38.487 0.042 0.000 1.548 152 N HN -0.290 nan 8.380 nan 0.000 0.473 153 D N 0.428 120.863 120.400 0.059 0.000 2.493 153 D HA 0.131 4.765 4.640 -0.011 0.000 0.240 153 D C -0.042 176.298 176.300 0.067 0.000 1.142 153 D CA 0.220 54.259 54.000 0.065 0.000 0.872 153 D CB 0.954 41.789 40.800 0.057 0.000 1.173 153 D HN 0.214 nan 8.370 nan 0.000 0.467 154 V N 2.930 122.897 119.914 0.088 0.000 2.472 154 V HA 0.381 4.495 4.120 -0.011 0.000 0.290 154 V C 0.414 176.580 176.094 0.120 0.000 1.037 154 V CA -0.707 61.655 62.300 0.104 0.000 0.908 154 V CB 1.995 33.897 31.823 0.131 0.000 0.985 154 V HN 0.219 nan 8.190 nan 0.000 0.454 155 V N 4.706 124.680 119.914 0.101 0.000 2.604 155 V HA 0.559 4.672 4.120 -0.011 0.000 0.305 155 V C -0.445 175.698 176.094 0.082 0.000 1.043 155 V CA -0.633 61.715 62.300 0.080 0.000 0.888 155 V CB 2.243 34.098 31.823 0.053 0.000 0.995 155 V HN 0.743 nan 8.190 nan 0.000 0.429 156 V N 5.227 125.174 119.914 0.055 0.000 2.378 156 V HA 0.715 4.829 4.120 -0.011 0.000 0.288 156 V C -2.458 173.645 176.094 0.013 0.000 1.016 156 V CA -2.080 60.241 62.300 0.034 0.000 0.840 156 V CB 1.763 33.582 31.823 -0.007 0.000 0.994 156 V HN 0.749 nan 8.190 nan 0.000 0.431 157 P HA 0.452 nan 4.420 nan 0.000 0.272 157 P C -0.232 177.070 177.300 0.003 0.000 1.223 157 P CA 0.374 63.481 63.100 0.011 0.000 0.784 157 P CB 1.301 33.010 31.700 0.015 0.000 0.923 158 T N 0.000 114.555 114.554 0.001 0.000 3.816 158 T HA 0.000 4.344 4.350 -0.011 0.000 0.228 158 T CA 0.000 62.098 62.100 -0.003 0.000 1.349 158 T CB 0.000 68.862 68.868 -0.009 0.000 0.612 158 T HN 0.000 nan 8.240 nan 0.000 0.658