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 1cr9_1_H DATA FIRST_RESID 1 DATA SEQUENCE KVKLQQSGAE LVRSGASVKL ScTASGFNIK DYYIQWVKQR PEQGLEWIGW DATA SEQUENCE IPENGNSEYA PRFQGKATMT ADTLSNTAYL QLTSEDTAVY YcNADLHDYW DATA SEQUENCE GQGTTLTVSS AKTTAPSVYP LAPVCGDTTG SSVTLGcLVK GYFPEPVTLT DATA SEQUENCE WNSGSLSSGV HTFPAVLQSD LYTLSSSVTV TSSTWPSQSI TcNVAHPASS DATA SEQUENCE TKVDKKIEPR VTS 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.760 176.600 0.267 0.000 0.988 1 K CA 0.000 56.428 56.287 0.234 0.000 0.838 1 K CB 0.000 32.647 32.500 0.244 0.000 1.064 2 V N 4.314 124.314 119.914 0.143 0.000 2.338 2 V HA 0.179 4.300 4.120 0.001 0.000 0.255 2 V C 0.496 176.601 176.094 0.017 0.000 1.082 2 V CA 0.142 62.519 62.300 0.128 0.000 0.951 2 V CB 0.743 32.622 31.823 0.094 0.000 1.102 2 V HN 0.696 nan 8.190 nan 0.000 0.489 3 K N 3.729 124.103 120.400 -0.044 0.000 2.438 3 K HA 0.443 4.763 4.320 0.001 0.000 0.206 3 K C -0.170 176.372 176.600 -0.097 0.000 1.081 3 K CA 0.110 56.266 56.287 -0.218 0.000 1.053 3 K CB 0.470 32.478 32.500 -0.820 0.000 0.908 3 K HN 0.559 nan 8.250 nan 0.000 0.556 4 L N 1.552 122.769 121.223 -0.010 0.000 2.334 4 L HA 0.449 4.789 4.340 0.001 0.000 0.276 4 L C -0.517 176.342 176.870 -0.019 0.000 1.014 4 L CA -0.912 53.912 54.840 -0.026 0.000 0.815 4 L CB 1.921 43.975 42.059 -0.007 0.000 1.268 4 L HN -0.022 nan 8.230 nan 0.000 0.428 5 Q N 2.699 122.469 119.800 -0.049 0.000 2.290 5 Q HA 0.439 4.779 4.340 0.001 0.000 0.259 5 Q C -1.134 174.857 176.000 -0.016 0.000 0.941 5 Q CA -0.515 55.271 55.803 -0.027 0.000 0.912 5 Q CB 2.259 30.971 28.738 -0.044 0.000 1.244 5 Q HN 0.498 nan 8.270 nan 0.000 0.441 6 Q N 0.765 120.576 119.800 0.018 0.000 2.297 6 Q HA 0.403 4.743 4.340 0.001 0.000 0.268 6 Q C -0.422 175.604 176.000 0.044 0.000 1.045 6 Q CA -0.713 55.120 55.803 0.049 0.000 0.861 6 Q CB 1.959 30.749 28.738 0.087 0.000 1.344 6 Q HN 0.750 nan 8.270 nan 0.000 0.452 7 S N -0.033 115.705 115.700 0.063 0.000 2.572 7 S HA 0.238 4.709 4.470 0.001 0.000 0.267 7 S C 0.551 175.167 174.600 0.028 0.000 1.361 7 S CA -0.490 57.737 58.200 0.044 0.000 1.009 7 S CB 0.280 63.517 63.200 0.061 0.000 0.888 7 S HN 0.714 nan 8.310 nan 0.000 0.553 8 G N -0.114 108.690 108.800 0.005 0.000 2.634 8 G HA2 0.506 4.466 3.960 0.001 0.000 0.255 8 G HA3 0.506 4.466 3.960 0.001 0.000 0.255 8 G C 0.293 175.183 174.900 -0.017 0.000 1.205 8 G CA -0.544 44.547 45.100 -0.016 0.000 0.884 8 G HN 1.242 nan 8.290 nan 0.000 0.549 9 A N -0.063 122.735 122.820 -0.037 0.000 2.583 9 A HA 0.375 4.695 4.320 0.001 0.000 0.231 9 A C 0.379 177.941 177.584 -0.037 0.000 1.065 9 A CA 0.541 52.555 52.037 -0.038 0.000 0.760 9 A CB 0.130 19.088 19.000 -0.070 0.000 1.001 9 A HN 0.553 nan 8.150 nan 0.000 0.509 10 E N -0.014 120.176 120.200 -0.018 0.000 2.248 10 E HA 0.498 4.848 4.350 0.001 0.000 0.267 10 E C -1.624 174.975 176.600 -0.002 0.000 0.877 10 E CA -0.734 55.659 56.400 -0.011 0.000 0.759 10 E CB 2.028 31.725 29.700 -0.005 0.000 1.182 10 E HN 0.473 nan 8.360 nan 0.000 0.418 11 L N 3.410 124.638 121.223 0.009 0.000 2.343 11 L HA 0.486 4.827 4.340 0.001 0.000 0.278 11 L C -1.107 175.794 176.870 0.053 0.000 0.996 11 L CA -0.842 54.024 54.840 0.043 0.000 0.831 11 L CB 1.430 43.528 42.059 0.066 0.000 1.232 11 L HN 0.338 nan 8.230 nan 0.000 0.413 12 V N 2.178 122.128 119.914 0.061 0.000 2.925 12 V HA 0.672 4.792 4.120 0.001 0.000 0.311 12 V C 0.002 176.132 176.094 0.060 0.000 1.104 12 V CA -1.049 61.279 62.300 0.047 0.000 0.954 12 V CB 1.751 33.589 31.823 0.024 0.000 1.022 12 V HN 0.768 nan 8.190 nan 0.000 0.427 13 R N 1.233 121.761 120.500 0.047 0.000 2.679 13 R HA 0.422 4.763 4.340 0.001 0.000 0.269 13 R C 0.548 176.870 176.300 0.037 0.000 1.076 13 R CA -0.106 56.021 56.100 0.045 0.000 1.160 13 R CB 1.033 31.352 30.300 0.031 0.000 1.054 13 R HN 0.917 nan 8.270 nan 0.000 0.507 14 S N 0.031 115.754 115.700 0.037 0.000 2.549 14 S HA 0.248 4.719 4.470 0.001 0.000 0.286 14 S C 1.155 175.766 174.600 0.019 0.000 1.314 14 S CA 1.082 59.300 58.200 0.031 0.000 1.062 14 S CB 0.601 63.819 63.200 0.030 0.000 0.865 14 S HN 0.793 nan 8.310 nan 0.000 0.498 15 G N 2.537 111.345 108.800 0.013 0.000 2.241 15 G HA2 -0.189 3.771 3.960 0.001 0.000 0.244 15 G HA3 -0.189 3.771 3.960 0.001 0.000 0.244 15 G C 0.382 175.281 174.900 -0.001 0.000 0.998 15 G CA 0.254 45.357 45.100 0.004 0.000 0.621 15 G HN 1.252 nan 8.290 nan 0.000 0.519 16 A N -0.336 122.484 122.820 0.001 0.000 2.275 16 A HA 0.856 5.177 4.320 0.001 0.000 0.282 16 A C 0.708 178.282 177.584 -0.016 0.000 1.275 16 A CA 0.993 53.026 52.037 -0.006 0.000 0.842 16 A CB 0.790 19.790 19.000 -0.001 0.000 1.280 16 A HN 1.201 nan 8.150 nan 0.000 0.508 17 S N -2.474 113.210 115.700 -0.027 0.000 2.600 17 S HA 0.676 5.146 4.470 0.001 0.000 0.300 17 S C -1.326 173.244 174.600 -0.051 0.000 1.087 17 S CA -0.378 57.796 58.200 -0.043 0.000 0.965 17 S CB 1.546 64.717 63.200 -0.049 0.000 1.089 17 S HN 1.351 nan 8.310 nan 0.000 0.496 18 V N 2.840 122.709 119.914 -0.075 0.000 3.048 18 V HA 0.628 4.748 4.120 0.001 0.000 0.303 18 V C -1.583 174.442 176.094 -0.114 0.000 1.214 18 V CA -0.661 61.590 62.300 -0.082 0.000 0.984 18 V CB 2.197 33.973 31.823 -0.078 0.000 1.054 18 V HN 0.839 nan 8.190 nan 0.000 0.430 19 K N 5.857 126.201 120.400 -0.093 0.000 2.413 19 K HA 0.662 4.983 4.320 0.001 0.000 0.257 19 K C -1.584 174.997 176.600 -0.032 0.000 0.946 19 K CA -0.640 55.593 56.287 -0.089 0.000 0.823 19 K CB 1.481 33.927 32.500 -0.090 0.000 1.109 19 K HN 0.694 nan 8.250 nan 0.000 0.427 20 L N 2.722 123.901 121.223 -0.074 0.000 2.334 20 L HA 0.465 4.806 4.340 0.001 0.000 0.275 20 L C 0.217 177.174 176.870 0.145 0.000 1.036 20 L CA -0.847 53.991 54.840 -0.004 0.000 0.807 20 L CB 1.727 43.716 42.059 -0.117 0.000 1.231 20 L HN 0.696 nan 8.230 nan 0.000 0.438 21 S N 0.498 116.318 115.700 0.199 0.000 2.607 21 S HA 0.690 5.161 4.470 0.001 0.000 0.303 21 S C -0.826 173.879 174.600 0.175 0.000 1.086 21 S CA -0.801 57.476 58.200 0.128 0.000 0.995 21 S CB 2.078 65.278 63.200 -0.001 0.000 1.084 21 S HN 0.744 nan 8.310 nan 0.000 0.507 22 c N 2.046 120.677 118.600 0.051 0.000 2.599 22 c HA 0.813 5.384 4.570 0.001 0.000 0.354 22 c C -0.266 173.749 174.090 -0.125 0.000 1.092 22 c CA 0.184 56.492 56.329 -0.035 0.000 1.280 22 c CB 0.334 42.742 42.510 -0.170 0.000 1.829 22 c HN 1.127 nan 8.230 nan 0.000 0.454 23 T N 3.217 117.693 114.554 -0.130 0.000 2.887 23 T HA 0.882 5.232 4.350 0.001 0.000 0.292 23 T C -0.775 173.796 174.700 -0.215 0.000 1.087 23 T CA 0.131 62.127 62.100 -0.173 0.000 1.009 23 T CB 1.775 70.553 68.868 -0.150 0.000 1.203 23 T HN 1.533 nan 8.240 nan 0.000 0.518 24 A N 1.060 123.683 122.820 -0.330 0.000 2.386 24 A HA 0.692 5.013 4.320 0.001 0.000 0.311 24 A C 0.813 178.169 177.584 -0.379 0.000 1.068 24 A CA -0.462 51.281 52.037 -0.489 0.000 0.743 24 A CB 1.657 19.934 19.000 -1.205 0.000 1.258 24 A HN 0.732 nan 8.150 nan 0.000 0.429 25 S N 1.071 116.611 115.700 -0.267 0.000 2.421 25 S HA 0.089 4.559 4.470 0.001 0.000 0.224 25 S C 1.599 176.126 174.600 -0.122 0.000 1.035 25 S CA 1.295 59.400 58.200 -0.160 0.000 0.953 25 S CB 0.151 63.293 63.200 -0.097 0.000 0.810 25 S HN 1.075 nan 8.310 nan 0.000 0.497 26 G N 0.706 109.455 108.800 -0.086 0.000 3.159 26 G HA2 0.441 4.401 3.960 0.001 0.000 0.232 26 G HA3 0.441 4.401 3.960 0.001 0.000 0.232 26 G C 0.023 175.028 174.900 0.176 0.000 1.116 26 G CA -0.297 44.834 45.100 0.052 0.000 0.767 26 G HN 0.460 nan 8.290 nan 0.000 0.547 27 F N -2.057 117.900 119.950 0.013 0.000 2.686 27 F HA 0.577 5.104 4.527 0.001 0.000 0.311 27 F C -1.371 174.467 175.800 0.062 0.000 1.128 27 F CA -2.037 55.997 58.000 0.056 0.000 0.946 27 F CB 0.936 39.994 39.000 0.097 0.000 1.336 27 F HN -0.216 nan 8.300 nan 0.000 0.457 28 N N 2.390 121.225 118.700 0.224 0.000 2.422 28 N HA 0.247 4.987 4.740 0.001 0.000 0.264 28 N C 0.935 176.596 175.510 0.252 0.000 1.063 28 N CA -0.395 52.714 53.050 0.098 0.000 0.959 28 N CB 1.256 39.789 38.487 0.077 0.000 1.087 28 N HN 0.907 nan 8.380 nan 0.000 0.483 29 I N 2.295 122.916 120.570 0.085 0.000 2.830 29 I HA -0.128 4.042 4.170 0.001 0.000 0.263 29 I C 1.888 178.064 176.117 0.099 0.000 1.230 29 I CA 0.736 62.160 61.300 0.207 0.000 1.480 29 I CB -0.071 37.960 38.000 0.051 0.000 1.095 29 I HN 0.477 nan 8.210 nan 0.000 0.455 30 K N 1.431 121.834 120.400 0.005 0.000 2.218 30 K HA -0.210 4.111 4.320 0.001 0.000 0.205 30 K C 1.020 177.524 176.600 -0.160 0.000 1.046 30 K CA 2.095 58.348 56.287 -0.057 0.000 0.933 30 K CB -0.536 31.933 32.500 -0.052 0.000 0.728 30 K HN 0.460 nan 8.250 nan 0.000 0.454 31 D N -0.484 119.703 120.400 -0.355 0.000 2.347 31 D HA -0.011 4.630 4.640 0.001 0.000 0.213 31 D C -0.203 175.595 176.300 -0.836 0.000 0.985 31 D CA 0.647 54.241 54.000 -0.677 0.000 0.879 31 D CB 0.108 40.294 40.800 -1.024 0.000 0.919 31 D HN 0.291 nan 8.370 nan 0.000 0.526 32 Y N 0.001 120.271 120.300 -0.050 0.000 2.462 32 Y HA 0.267 4.817 4.550 0.001 0.000 0.346 32 Y C 0.062 175.899 175.900 -0.105 0.000 0.976 32 Y CA -1.908 56.105 58.100 -0.144 0.000 1.044 32 Y CB 0.775 39.106 38.460 -0.214 0.000 1.230 32 Y HN -0.150 nan 8.280 nan 0.000 0.455 33 Y N 1.336 121.654 120.300 0.030 0.000 2.357 33 Y HA 0.578 5.128 4.550 0.001 0.000 0.340 33 Y C -0.806 175.107 175.900 0.021 0.000 1.260 33 Y CA -1.404 56.674 58.100 -0.036 0.000 1.425 33 Y CB 0.410 38.761 38.460 -0.181 0.000 1.326 33 Y HN 0.349 nan 8.280 nan 0.000 0.580 34 I N 3.430 124.172 120.570 0.287 0.000 2.530 34 I HA 0.319 4.489 4.170 0.001 0.000 0.297 34 I C -0.554 175.708 176.117 0.241 0.000 1.011 34 I CA -0.912 60.458 61.300 0.117 0.000 1.107 34 I CB 1.699 39.688 38.000 -0.017 0.000 1.285 34 I HN 0.945 nan 8.210 nan 0.000 0.436 35 Q N 3.963 123.816 119.800 0.089 0.000 2.413 35 Q HA 0.589 4.929 4.340 0.001 0.000 0.276 35 Q C -2.168 173.751 176.000 -0.134 0.000 1.099 35 Q CA -0.881 55.012 55.803 0.149 0.000 0.814 35 Q CB 2.209 31.200 28.738 0.422 0.000 1.379 35 Q HN 0.452 nan 8.270 nan 0.000 0.436 36 W N 1.205 122.429 121.300 -0.126 0.000 2.573 36 W HA 0.624 5.284 4.660 0.001 0.000 0.326 36 W C -1.002 175.475 176.519 -0.069 0.000 1.049 36 W CA -0.575 56.726 57.345 -0.073 0.000 1.220 36 W CB 2.063 31.464 29.460 -0.100 0.000 1.373 36 W HN 0.386 nan 8.180 nan 0.000 0.507 37 V N 3.400 123.529 119.914 0.358 0.000 2.680 37 V HA 0.457 4.577 4.120 0.001 0.000 0.309 37 V C -0.384 175.914 176.094 0.340 0.000 1.052 37 V CA -1.480 61.029 62.300 0.349 0.000 0.908 37 V CB 1.792 33.898 31.823 0.472 0.000 1.001 37 V HN 0.439 nan 8.190 nan 0.000 0.431 38 K N 3.787 124.295 120.400 0.179 0.000 2.221 38 K HA 0.675 4.995 4.320 0.001 0.000 0.258 38 K C -0.962 175.643 176.600 0.008 0.000 0.944 38 K CA -0.609 55.642 56.287 -0.059 0.000 0.823 38 K CB 1.820 34.291 32.500 -0.049 0.000 1.113 38 K HN 0.738 nan 8.250 nan 0.000 0.431 39 Q N 4.055 123.797 119.800 -0.098 0.000 2.337 39 Q HA 0.274 4.615 4.340 0.001 0.000 0.260 39 Q C -1.353 174.617 176.000 -0.050 0.000 0.982 39 Q CA -0.710 55.103 55.803 0.016 0.000 0.734 39 Q CB 1.336 30.168 28.738 0.158 0.000 1.272 39 Q HN 0.594 nan 8.270 nan 0.000 0.461 40 R N 3.375 123.869 120.500 -0.009 0.000 2.539 40 R HA 0.306 4.646 4.340 0.001 0.000 0.275 40 R C -2.313 174.001 176.300 0.024 0.000 1.077 40 R CA -1.576 54.525 56.100 0.003 0.000 1.097 40 R CB 0.389 30.709 30.300 0.034 0.000 1.018 40 R HN 0.433 nan 8.270 nan 0.000 0.483 41 P HA -0.120 nan 4.420 nan 0.000 0.255 41 P C -0.808 176.519 177.300 0.044 0.000 1.173 41 P CA 0.971 64.095 63.100 0.041 0.000 0.780 41 P CB 0.214 31.948 31.700 0.056 0.000 0.758 42 E N -0.258 119.967 120.200 0.041 0.000 3.181 42 E HA -0.248 4.103 4.350 0.001 0.000 0.293 42 E C -0.043 176.579 176.600 0.037 0.000 0.936 42 E CA 0.649 57.071 56.400 0.038 0.000 0.975 42 E CB -1.264 28.460 29.700 0.040 0.000 1.496 42 E HN 0.614 nan 8.360 nan 0.000 0.429 43 Q N -0.850 118.974 119.800 0.040 0.000 2.495 43 Q HA 0.642 4.982 4.340 0.001 0.000 0.283 43 Q C 0.715 176.742 176.000 0.046 0.000 1.097 43 Q CA -0.476 55.352 55.803 0.042 0.000 0.836 43 Q CB 1.548 30.315 28.738 0.048 0.000 1.426 43 Q HN 0.109 nan 8.270 nan 0.000 0.459 44 G N 0.012 108.841 108.800 0.050 0.000 2.525 44 G HA2 0.363 4.323 3.960 0.001 0.000 0.276 44 G HA3 0.363 4.323 3.960 0.001 0.000 0.276 44 G C -0.546 174.401 174.900 0.077 0.000 1.388 44 G CA -0.548 44.584 45.100 0.053 0.000 1.050 44 G HN 0.364 nan 8.290 nan 0.000 0.520 45 L N -0.196 121.080 121.223 0.089 0.000 2.334 45 L HA 0.426 4.766 4.340 0.001 0.000 0.277 45 L C 0.085 177.055 176.870 0.167 0.000 1.075 45 L CA -0.240 54.680 54.840 0.133 0.000 0.804 45 L CB 1.395 43.535 42.059 0.135 0.000 1.174 45 L HN 0.480 nan 8.230 nan 0.000 0.438 46 E N 1.533 121.857 120.200 0.207 0.000 2.210 46 E HA 0.168 4.518 4.350 0.001 0.000 0.266 46 E C -1.650 175.131 176.600 0.302 0.000 0.883 46 E CA -0.682 55.875 56.400 0.262 0.000 0.761 46 E CB 2.277 32.155 29.700 0.295 0.000 1.156 46 E HN 0.415 nan 8.360 nan 0.000 0.412 47 W N 5.210 126.573 121.300 0.105 0.000 2.335 47 W HA 0.288 4.948 4.660 0.001 0.000 0.306 47 W C 0.076 176.594 176.519 -0.001 0.000 1.216 47 W CA -0.212 57.160 57.345 0.045 0.000 1.237 47 W CB 0.400 29.856 29.460 -0.005 0.000 1.243 47 W HN 0.642 nan 8.180 nan 0.000 0.493 48 I N 4.686 124.971 120.570 -0.475 0.000 2.339 48 I HA 0.254 4.425 4.170 0.001 0.000 0.245 48 I C 1.478 177.113 176.117 -0.802 0.000 1.096 48 I CA 1.173 62.026 61.300 -0.746 0.000 1.408 48 I CB -0.520 37.051 38.000 -0.715 0.000 1.092 48 I HN 0.582 nan 8.210 nan 0.000 0.423 49 G N -0.446 107.522 108.800 -1.386 0.000 2.343 49 G HA2 0.256 4.216 3.960 0.001 0.000 0.289 49 G HA3 0.256 4.216 3.960 0.001 0.000 0.289 49 G C -2.371 172.049 174.900 -0.800 0.000 1.295 49 G CA -0.487 43.708 45.100 -1.508 0.000 0.869 49 G HN 0.139 nan 8.290 nan 0.000 0.522 50 W N -0.901 120.096 121.300 -0.504 0.000 3.032 50 W HA 0.917 5.577 4.660 0.001 0.000 0.341 50 W C -0.655 175.777 176.519 -0.145 0.000 1.202 50 W CA -1.641 55.601 57.345 -0.173 0.000 1.132 50 W CB 0.438 29.872 29.460 -0.043 0.000 1.465 50 W HN 0.936 nan 8.180 nan 0.000 0.576 51 I N -0.148 120.499 120.570 0.129 0.000 4.236 51 I HA 0.585 4.755 4.170 0.001 0.000 0.242 51 I C -2.268 173.836 176.117 -0.021 0.000 0.967 51 I CA -1.861 59.438 61.300 -0.001 0.000 1.546 51 I CB 1.955 39.999 38.000 0.073 0.000 1.156 51 I HN 0.221 nan 8.210 nan 0.000 0.379 52 P HA 0.163 nan 4.420 nan 0.000 0.491 52 P C 0.155 177.457 177.300 0.003 0.000 1.114 52 P CA 0.061 63.174 63.100 0.022 0.000 2.071 52 P CB 0.451 32.170 31.700 0.030 0.000 1.292 53 E N 2.067 122.254 120.200 -0.022 0.000 2.058 53 E HA -0.210 4.141 4.350 0.001 0.000 0.194 53 E C 0.995 177.587 176.600 -0.014 0.000 0.997 53 E CA 1.861 58.244 56.400 -0.028 0.000 0.801 53 E CB -0.984 28.686 29.700 -0.050 0.000 0.746 53 E HN 0.368 nan 8.360 nan 0.000 0.450 54 N N -1.011 117.681 118.700 -0.014 0.000 2.171 54 N HA 0.168 4.909 4.740 0.001 0.000 0.212 54 N C 1.102 176.616 175.510 0.008 0.000 1.184 54 N CA 0.100 53.147 53.050 -0.005 0.000 0.888 54 N CB 1.239 39.718 38.487 -0.013 0.000 1.038 54 N HN 0.316 nan 8.380 nan 0.000 0.517 55 G N 1.405 110.213 108.800 0.014 0.000 2.189 55 G HA2 -0.327 3.634 3.960 0.001 0.000 0.267 55 G HA3 -0.327 3.634 3.960 0.001 0.000 0.267 55 G C -0.459 174.454 174.900 0.022 0.000 0.975 55 G CA -0.028 45.091 45.100 0.032 0.000 0.644 55 G HN 0.558 nan 8.290 nan 0.000 0.537 56 N N 1.359 120.058 118.700 -0.001 0.000 2.468 56 N HA 0.406 5.147 4.740 0.001 0.000 0.265 56 N C 0.378 175.865 175.510 -0.038 0.000 1.199 56 N CA 0.889 53.934 53.050 -0.008 0.000 0.928 56 N CB 0.550 39.023 38.487 -0.022 0.000 1.059 56 N HN 0.594 nan 8.380 nan 0.000 0.467 57 S N 1.644 117.329 115.700 -0.025 0.000 2.697 57 S HA 0.543 5.014 4.470 0.001 0.000 0.289 57 S C -0.928 173.632 174.600 -0.067 0.000 1.149 57 S CA -1.003 57.139 58.200 -0.097 0.000 0.850 57 S CB 2.607 65.674 63.200 -0.221 0.000 1.151 57 S HN 0.505 nan 8.310 nan 0.000 0.491 58 E N -0.229 119.913 120.200 -0.096 0.000 2.290 58 E HA 0.493 4.844 4.350 0.001 0.000 0.274 58 E C -1.903 174.571 176.600 -0.210 0.000 0.889 58 E CA -0.497 55.929 56.400 0.043 0.000 0.760 58 E CB 1.796 31.703 29.700 0.345 0.000 1.206 58 E HN 0.603 nan 8.360 nan 0.000 0.419 59 Y N 0.243 120.592 120.300 0.081 0.000 2.487 59 Y HA 0.597 5.148 4.550 0.001 0.000 0.337 59 Y C 0.388 176.340 175.900 0.087 0.000 1.076 59 Y CA -1.180 56.921 58.100 0.003 0.000 1.115 59 Y CB 1.416 39.903 38.460 0.046 0.000 1.235 59 Y HN 0.550 nan 8.280 nan 0.000 0.468 60 A N 3.253 126.223 122.820 0.250 0.000 2.425 60 A HA 0.293 4.614 4.320 0.001 0.000 0.249 60 A C -1.728 176.044 177.584 0.313 0.000 1.084 60 A CA -1.180 51.072 52.037 0.358 0.000 0.781 60 A CB -0.041 19.241 19.000 0.469 0.000 1.019 60 A HN 0.667 nan 8.150 nan 0.000 0.490 61 P HA -0.260 nan 4.420 nan 0.000 0.219 61 P C 1.616 178.963 177.300 0.079 0.000 1.161 61 P CA 2.027 65.208 63.100 0.136 0.000 0.909 61 P CB 0.037 31.799 31.700 0.103 0.000 0.793 62 R N -1.513 119.016 120.500 0.049 0.000 2.241 62 R HA -0.079 4.262 4.340 0.001 0.000 0.224 62 R C 1.256 177.348 176.300 -0.347 0.000 1.101 62 R CA 1.260 57.267 56.100 -0.154 0.000 0.995 62 R CB -0.588 29.579 30.300 -0.221 0.000 0.870 62 R HN 0.178 nan 8.270 nan 0.000 0.463 63 F N 0.341 120.327 119.950 0.059 0.000 2.678 63 F HA 0.253 4.781 4.527 0.001 0.000 0.305 63 F C 0.317 176.091 175.800 -0.044 0.000 1.090 63 F CA -0.452 57.568 58.000 0.033 0.000 1.272 63 F CB 0.420 39.465 39.000 0.075 0.000 1.060 63 F HN -0.099 nan 8.300 nan 0.000 0.576 64 Q N 0.271 120.114 119.800 0.071 0.000 2.300 64 Q HA 0.324 4.665 4.340 0.001 0.000 0.280 64 Q C 1.355 177.286 176.000 -0.116 0.000 1.033 64 Q CA 1.001 56.751 55.803 -0.088 0.000 0.903 64 Q CB 0.637 29.365 28.738 -0.016 0.000 1.195 64 Q HN 0.511 nan 8.270 nan 0.000 0.386 65 G N 2.499 111.182 108.800 -0.196 0.000 2.304 65 G HA2 -0.386 3.575 3.960 0.001 0.000 0.252 65 G HA3 -0.386 3.575 3.960 0.001 0.000 0.252 65 G C 0.970 175.811 174.900 -0.098 0.000 1.014 65 G CA 0.851 45.873 45.100 -0.130 0.000 0.619 65 G HN 0.610 nan 8.290 nan 0.000 0.525 66 K N 0.999 121.359 120.400 -0.067 0.000 2.214 66 K HA 0.711 5.032 4.320 0.001 0.000 0.201 66 K C 1.206 177.801 176.600 -0.008 0.000 1.049 66 K CA 1.570 57.849 56.287 -0.014 0.000 0.978 66 K CB 0.047 32.568 32.500 0.035 0.000 0.842 66 K HN 1.153 nan 8.250 nan 0.000 0.474 67 A N 0.226 123.042 122.820 -0.007 0.000 2.325 67 A HA 0.663 4.984 4.320 0.001 0.000 0.333 67 A C -1.028 176.483 177.584 -0.121 0.000 1.155 67 A CA -0.589 51.431 52.037 -0.029 0.000 0.814 67 A CB 1.391 20.439 19.000 0.079 0.000 1.206 67 A HN 0.219 nan 8.150 nan 0.000 0.482 68 T N 2.650 117.180 114.554 -0.039 0.000 2.881 68 T HA 0.526 4.876 4.350 0.001 0.000 0.291 68 T C -0.544 174.218 174.700 0.103 0.000 0.990 68 T CA -0.098 62.023 62.100 0.034 0.000 0.976 68 T CB 0.817 69.663 68.868 -0.038 0.000 0.970 68 T HN 0.601 nan 8.240 nan 0.000 0.438 69 M N 3.330 123.085 119.600 0.258 0.000 2.294 69 M HA 0.539 5.020 4.480 0.001 0.000 0.335 69 M C 0.105 176.485 176.300 0.134 0.000 1.079 69 M CA -0.589 54.780 55.300 0.115 0.000 0.982 69 M CB 1.884 34.501 32.600 0.028 0.000 1.651 69 M HN 0.764 nan 8.290 nan 0.000 0.437 70 T N -0.069 114.577 114.554 0.153 0.000 2.865 70 T HA 0.956 5.306 4.350 0.001 0.000 0.294 70 T C -1.110 173.728 174.700 0.231 0.000 1.119 70 T CA -1.019 61.182 62.100 0.168 0.000 1.007 70 T CB 2.169 71.124 68.868 0.146 0.000 1.225 70 T HN 0.767 nan 8.240 nan 0.000 0.515 71 A N 1.010 123.943 122.820 0.188 0.000 2.465 71 A HA 0.632 4.952 4.320 0.001 0.000 0.292 71 A C -1.597 176.065 177.584 0.129 0.000 1.041 71 A CA -0.701 51.424 52.037 0.148 0.000 0.718 71 A CB 1.611 20.665 19.000 0.090 0.000 1.266 71 A HN 0.836 nan 8.150 nan 0.000 0.403 72 D N 2.758 123.237 120.400 0.131 0.000 2.454 72 D HA 0.348 4.989 4.640 0.001 0.000 0.225 72 D C 1.216 177.540 176.300 0.041 0.000 1.081 72 D CA 0.369 54.435 54.000 0.109 0.000 0.864 72 D CB 1.118 42.029 40.800 0.184 0.000 1.040 72 D HN 0.467 nan 8.370 nan 0.000 0.517 73 T N 1.082 115.652 114.554 0.026 0.000 3.148 73 T HA 0.064 4.415 4.350 0.001 0.000 0.253 73 T C 1.876 176.575 174.700 -0.001 0.000 1.134 73 T CA 0.067 62.169 62.100 0.003 0.000 1.051 73 T CB -0.009 68.858 68.868 -0.002 0.000 0.959 73 T HN 0.360 nan 8.240 nan 0.000 0.525 74 L N 1.466 122.695 121.223 0.010 0.000 2.162 74 L HA 0.116 4.457 4.340 0.001 0.000 0.205 74 L C 2.541 179.411 176.870 0.000 0.000 1.086 74 L CA 1.160 56.004 54.840 0.006 0.000 0.778 74 L CB -0.178 41.889 42.059 0.013 0.000 0.928 74 L HN 0.429 nan 8.230 nan 0.000 0.446 75 S N -1.885 113.819 115.700 0.006 0.000 2.568 75 S HA 0.037 4.507 4.470 0.001 0.000 0.232 75 S C 0.784 175.359 174.600 -0.042 0.000 0.975 75 S CA -0.417 57.779 58.200 -0.006 0.000 0.949 75 S CB -0.344 62.869 63.200 0.021 0.000 0.829 75 S HN 0.489 nan 8.310 nan 0.000 0.479 76 N N 0.692 119.362 118.700 -0.051 0.000 2.721 76 N HA -0.141 4.600 4.740 0.001 0.000 0.249 76 N C -1.244 174.189 175.510 -0.127 0.000 1.072 76 N CA 1.095 54.092 53.050 -0.089 0.000 0.710 76 N CB -1.089 37.328 38.487 -0.117 0.000 0.993 76 N HN 0.552 nan 8.380 nan 0.000 0.547 77 T N 0.218 114.689 114.554 -0.138 0.000 2.861 77 T HA 0.680 5.030 4.350 0.001 0.000 0.287 77 T C -0.347 174.164 174.700 -0.314 0.000 1.003 77 T CA -0.240 61.697 62.100 -0.271 0.000 0.977 77 T CB 1.993 70.616 68.868 -0.409 0.000 0.996 77 T HN 0.353 nan 8.240 nan 0.000 0.448 78 A N 2.664 125.326 122.820 -0.263 0.000 2.330 78 A HA 0.835 5.155 4.320 0.001 0.000 0.327 78 A C -1.519 176.027 177.584 -0.063 0.000 1.155 78 A CA -0.669 51.340 52.037 -0.048 0.000 0.803 78 A CB 0.631 19.708 19.000 0.127 0.000 1.208 78 A HN 0.822 nan 8.150 nan 0.000 0.477 79 Y N 0.529 120.951 120.300 0.204 0.000 2.485 79 Y HA 0.611 5.161 4.550 0.001 0.000 0.345 79 Y C -0.372 175.427 175.900 -0.170 0.000 0.998 79 Y CA -0.845 57.292 58.100 0.063 0.000 1.059 79 Y CB 2.260 40.717 38.460 -0.005 0.000 1.234 79 Y HN 0.573 nan 8.280 nan 0.000 0.461 80 L N 3.459 124.488 121.223 -0.324 0.000 2.377 80 L HA 0.448 4.789 4.340 0.001 0.000 0.270 80 L C -0.849 175.781 176.870 -0.400 0.000 0.991 80 L CA -0.338 54.092 54.840 -0.685 0.000 0.851 80 L CB 1.307 42.399 42.059 -1.613 0.000 1.218 80 L HN 0.724 nan 8.230 nan 0.000 0.420 81 Q N 4.482 124.138 119.800 -0.240 0.000 2.226 81 Q HA 0.848 5.189 4.340 0.001 0.000 0.256 81 Q C -1.794 174.100 176.000 -0.178 0.000 0.962 81 Q CA -0.700 54.992 55.803 -0.184 0.000 0.887 81 Q CB 1.467 30.128 28.738 -0.129 0.000 1.282 81 Q HN 0.787 nan 8.270 nan 0.000 0.449 82 L N 1.446 122.674 121.223 0.008 0.000 2.643 82 L HA 0.424 4.764 4.340 0.001 0.000 0.256 82 L C -0.864 176.027 176.870 0.034 0.000 0.931 82 L CA -0.720 54.136 54.840 0.026 0.000 0.895 82 L CB 2.431 44.506 42.059 0.026 0.000 1.430 82 L HN 0.882 nan 8.230 nan 0.000 0.419 83 T N -3.415 111.168 114.554 0.048 0.000 2.864 83 T HA 0.368 4.719 4.350 0.001 0.000 0.289 83 T C 0.781 175.519 174.700 0.064 0.000 1.082 83 T CA -0.187 61.940 62.100 0.046 0.000 1.009 83 T CB 1.655 70.543 68.868 0.033 0.000 1.234 83 T HN 0.458 nan 8.240 nan 0.000 0.526 84 S N 0.030 115.766 115.700 0.060 0.000 2.420 84 S HA -0.136 4.335 4.470 0.001 0.000 0.237 84 S C 1.661 176.308 174.600 0.079 0.000 1.023 84 S CA 1.423 59.666 58.200 0.072 0.000 0.991 84 S CB -0.572 62.664 63.200 0.060 0.000 0.792 84 S HN 0.821 nan 8.310 nan 0.000 0.488 85 E N 1.233 121.475 120.200 0.070 0.000 2.265 85 E HA -0.096 4.255 4.350 0.001 0.000 0.196 85 E C 1.055 177.726 176.600 0.118 0.000 0.996 85 E CA 0.796 57.242 56.400 0.076 0.000 0.832 85 E CB -0.097 29.634 29.700 0.052 0.000 0.756 85 E HN 0.405 nan 8.360 nan 0.000 0.491 86 D N -0.552 119.933 120.400 0.142 0.000 2.355 86 D HA -0.023 4.617 4.640 0.001 0.000 0.218 86 D C -0.078 176.374 176.300 0.254 0.000 1.004 86 D CA 0.402 54.538 54.000 0.227 0.000 0.880 86 D CB 0.040 40.952 40.800 0.187 0.000 0.911 86 D HN 0.016 nan 8.370 nan 0.000 0.528 87 T N 1.631 116.285 114.554 0.166 0.000 2.784 87 T HA 0.430 4.780 4.350 0.001 0.000 0.291 87 T C 0.242 175.000 174.700 0.096 0.000 0.942 87 T CA 0.053 62.240 62.100 0.145 0.000 1.161 87 T CB 0.634 69.572 68.868 0.117 0.000 0.885 87 T HN 0.148 nan 8.240 nan 0.000 0.534 88 A N 3.372 126.234 122.820 0.071 0.000 2.483 88 A HA 0.647 4.967 4.320 0.001 0.000 0.294 88 A C -1.288 176.187 177.584 -0.182 0.000 1.077 88 A CA -0.787 51.177 52.037 -0.121 0.000 0.633 88 A CB 0.777 19.581 19.000 -0.327 0.000 1.318 88 A HN 0.528 nan 8.150 nan 0.000 0.455 89 V N 0.616 120.358 119.914 -0.286 0.000 2.427 89 V HA 0.546 4.666 4.120 0.001 0.000 0.286 89 V C -1.265 174.541 176.094 -0.480 0.000 1.034 89 V CA -0.148 61.984 62.300 -0.281 0.000 0.893 89 V CB 0.893 32.553 31.823 -0.271 0.000 0.982 89 V HN 0.658 nan 8.190 nan 0.000 0.452 90 Y N 3.723 123.927 120.300 -0.160 0.000 2.341 90 Y HA 0.638 5.188 4.550 0.001 0.000 0.338 90 Y C -0.488 175.393 175.900 -0.033 0.000 0.965 90 Y CA -0.663 57.448 58.100 0.020 0.000 1.108 90 Y CB 1.528 40.071 38.460 0.139 0.000 1.180 90 Y HN 0.529 nan 8.280 nan 0.000 0.458 91 Y N 1.806 122.345 120.300 0.399 0.000 2.429 91 Y HA 0.586 5.137 4.550 0.001 0.000 0.342 91 Y C 0.168 176.119 175.900 0.085 0.000 1.004 91 Y CA -1.222 57.064 58.100 0.309 0.000 1.075 91 Y CB 1.405 40.147 38.460 0.469 0.000 1.214 91 Y HN 0.713 nan 8.280 nan 0.000 0.455 92 c N 1.530 120.070 118.600 -0.100 0.000 2.470 92 c HA 0.747 5.318 4.570 0.001 0.000 0.341 92 c C -0.555 173.273 174.090 -0.436 0.000 1.190 92 c CA -0.815 55.091 56.329 -0.704 0.000 1.904 92 c CB 1.255 42.985 42.510 -1.300 0.000 2.354 92 c HN 0.958 nan 8.230 nan 0.000 0.509 93 N N 0.585 118.945 118.700 -0.568 0.000 2.324 93 N HA 0.567 5.308 4.740 0.001 0.000 0.285 93 N C -1.258 174.002 175.510 -0.418 0.000 1.076 93 N CA -0.061 52.566 53.050 -0.706 0.000 0.864 93 N CB 2.365 40.059 38.487 -1.323 0.000 1.632 93 N HN 1.164 nan 8.380 nan 0.000 0.478 94 A N 1.648 124.272 122.820 -0.327 0.000 2.325 94 A HA 0.273 4.593 4.320 0.001 0.000 0.333 94 A C -0.073 177.270 177.584 -0.402 0.000 1.155 94 A CA -0.511 51.386 52.037 -0.234 0.000 0.814 94 A CB 1.032 20.023 19.000 -0.013 0.000 1.206 94 A HN 0.744 nan 8.150 nan 0.000 0.482 95 D N 0.847 120.925 120.400 -0.537 0.000 3.008 95 D HA 0.304 4.944 4.640 0.001 0.000 0.242 95 D C -0.765 175.188 176.300 -0.578 0.000 1.222 95 D CA 0.389 53.994 54.000 -0.659 0.000 0.883 95 D CB -0.627 39.489 40.800 -1.141 0.000 1.110 95 D HN 0.283 nan 8.370 nan 0.000 0.455 96 L N 0.361 121.138 121.223 -0.742 0.000 2.482 96 L HA 0.325 4.665 4.340 0.001 0.000 0.269 96 L C -0.373 175.805 176.870 -1.153 0.000 0.967 96 L CA -0.426 53.743 54.840 -1.117 0.000 0.851 96 L CB 0.947 41.961 42.059 -1.742 0.000 1.242 96 L HN 0.334 nan 8.230 nan 0.000 0.404 97 H N 2.122 120.694 119.070 -0.830 0.000 2.636 97 H HA -0.235 4.321 4.556 0.001 0.000 0.312 97 H C 0.032 174.982 175.328 -0.630 0.000 1.106 97 H CA 0.797 56.388 56.048 -0.761 0.000 1.139 97 H CB -0.852 28.311 29.762 -0.998 0.000 1.423 97 H HN 0.912 nan 8.280 nan 0.000 0.407 98 D N -1.036 119.170 120.400 -0.323 0.000 2.737 98 D HA -0.210 4.430 4.640 0.001 0.000 0.238 98 D C -0.944 175.406 176.300 0.084 0.000 1.157 98 D CA 0.678 54.622 54.000 -0.094 0.000 0.694 98 D CB -0.851 39.997 40.800 0.080 0.000 1.021 98 D HN 0.412 nan 8.370 nan 0.000 0.420 99 Y N -0.142 120.100 120.300 -0.097 0.000 2.308 99 Y HA 0.552 5.103 4.550 0.001 0.000 0.329 99 Y C 0.506 176.338 175.900 -0.114 0.000 1.111 99 Y CA -0.824 57.267 58.100 -0.015 0.000 1.179 99 Y CB 0.677 39.112 38.460 -0.042 0.000 1.201 99 Y HN 0.085 nan 8.280 nan 0.000 0.483 100 W N 0.496 121.888 121.300 0.153 0.000 2.799 100 W HA 0.681 5.341 4.660 0.000 0.000 0.349 100 W C 0.324 176.882 176.519 0.065 0.000 1.100 100 W CA -1.015 56.373 57.345 0.072 0.000 1.174 100 W CB 1.531 31.007 29.460 0.026 0.000 1.427 100 W HN 0.677 nan 8.180 nan 0.000 0.547 101 G N 0.670 109.665 108.800 0.324 0.000 2.535 101 G HA2 0.284 4.244 3.960 0.001 0.000 0.303 101 G HA3 0.284 4.244 3.960 0.001 0.000 0.303 101 G C 0.410 175.503 174.900 0.322 0.000 1.237 101 G CA -0.398 44.831 45.100 0.215 0.000 0.986 101 G HN 0.484 nan 8.290 nan 0.000 0.494 102 Q N -0.374 119.551 119.800 0.209 0.000 2.451 102 Q HA 0.266 4.607 4.340 0.001 0.000 0.206 102 Q C 0.763 176.880 176.000 0.194 0.000 0.947 102 Q CA 0.916 56.840 55.803 0.202 0.000 0.937 102 Q CB -0.112 28.686 28.738 0.100 0.000 1.025 102 Q HN 1.805 nan 8.270 nan 0.000 0.511 103 G N 0.336 109.204 108.800 0.113 0.000 2.712 103 G HA2 -0.124 3.837 3.960 0.001 0.000 0.686 103 G HA3 -0.124 3.837 3.960 0.001 0.000 0.686 103 G C -0.961 173.887 174.900 -0.087 0.000 1.181 103 G CA -0.285 44.682 45.100 -0.221 0.000 0.762 103 G HN 0.183 nan 8.290 nan 0.000 0.641 104 T N 1.988 116.511 114.554 -0.052 0.000 2.809 104 T HA 0.644 4.994 4.350 0.001 0.000 0.284 104 T C 0.275 175.004 174.700 0.049 0.000 0.992 104 T CA -0.164 61.957 62.100 0.036 0.000 0.957 104 T CB 1.530 70.467 68.868 0.115 0.000 0.942 104 T HN 0.774 nan 8.240 nan 0.000 0.439 105 T N 4.176 118.738 114.554 0.013 0.000 2.749 105 T HA 0.430 4.780 4.350 0.001 0.000 0.295 105 T C -0.328 174.407 174.700 0.059 0.000 0.936 105 T CA -0.497 61.614 62.100 0.019 0.000 1.060 105 T CB 0.312 69.163 68.868 -0.029 0.000 0.904 105 T HN 0.308 nan 8.240 nan 0.000 0.500 106 L N 4.340 125.645 121.223 0.137 0.000 2.287 106 L HA 0.556 4.896 4.340 0.001 0.000 0.287 106 L C -0.293 176.643 176.870 0.111 0.000 1.022 106 L CA 0.010 54.930 54.840 0.132 0.000 0.814 106 L CB 1.412 43.598 42.059 0.210 0.000 1.217 106 L HN 0.521 nan 8.230 nan 0.000 0.420 107 T N 4.850 119.443 114.554 0.066 0.000 2.772 107 T HA 0.457 4.808 4.350 0.001 0.000 0.288 107 T C -0.522 174.242 174.700 0.107 0.000 0.994 107 T CA -0.349 61.797 62.100 0.076 0.000 0.951 107 T CB 1.222 70.093 68.868 0.005 0.000 0.933 107 T HN 0.334 nan 8.240 nan 0.000 0.447 108 V N 3.798 123.786 119.914 0.123 0.000 2.353 108 V HA 0.666 4.787 4.120 0.001 0.000 0.264 108 V C 0.251 176.428 176.094 0.139 0.000 1.049 108 V CA -0.117 62.250 62.300 0.113 0.000 0.896 108 V CB 0.752 32.632 31.823 0.096 0.000 1.025 108 V HN 0.925 nan 8.190 nan 0.000 0.475 109 S N 2.965 118.757 115.700 0.153 0.000 2.552 109 S HA 0.382 4.852 4.470 0.001 0.000 0.272 109 S C 0.437 175.115 174.600 0.131 0.000 1.150 109 S CA 0.082 58.384 58.200 0.171 0.000 0.849 109 S CB 2.123 65.524 63.200 0.334 0.000 1.113 109 S HN 0.836 nan 8.310 nan 0.000 0.458 110 S N 1.680 117.424 115.700 0.074 0.000 2.572 110 S HA 0.569 5.039 4.470 0.001 0.000 0.228 110 S C 0.681 175.292 174.600 0.019 0.000 0.963 110 S CA 0.101 58.328 58.200 0.046 0.000 0.939 110 S CB 0.041 63.253 63.200 0.021 0.000 0.804 110 S HN 1.058 nan 8.310 nan 0.000 0.480 111 A N 1.872 124.692 122.820 0.000 0.000 2.332 111 A HA 0.525 4.846 4.320 0.001 0.000 0.258 111 A C 0.193 177.789 177.584 0.021 0.000 1.087 111 A CA -0.528 51.434 52.037 -0.124 0.000 0.802 111 A CB 0.352 19.030 19.000 -0.535 0.000 1.042 111 A HN 0.488 nan 8.150 nan 0.000 0.489 112 K N 0.589 120.987 120.400 -0.002 0.000 2.144 112 K HA 0.350 4.670 4.320 0.001 0.000 0.270 112 K C -0.322 176.420 176.600 0.237 0.000 1.005 112 K CA -0.186 56.163 56.287 0.102 0.000 0.932 112 K CB 0.951 33.484 32.500 0.055 0.000 1.021 112 K HN 0.670 nan 8.250 nan 0.000 0.462 113 T N 2.344 117.048 114.554 0.250 0.000 2.867 113 T HA 0.065 4.415 4.350 0.001 0.000 0.297 113 T C -0.233 174.625 174.700 0.264 0.000 0.989 113 T CA 0.299 62.580 62.100 0.301 0.000 1.159 113 T CB 0.263 69.245 68.868 0.190 0.000 0.928 113 T HN 0.436 nan 8.240 nan 0.000 0.538 114 T N 2.933 117.687 114.554 0.334 0.000 2.881 114 T HA 0.602 4.952 4.350 0.001 0.000 0.291 114 T C 0.029 174.870 174.700 0.235 0.000 0.990 114 T CA -0.691 61.549 62.100 0.235 0.000 0.976 114 T CB 1.449 70.427 68.868 0.184 0.000 0.970 114 T HN 0.728 nan 8.240 nan 0.000 0.438 115 A N 5.208 128.132 122.820 0.172 0.000 2.407 115 A HA 0.684 5.005 4.320 0.001 0.000 0.248 115 A C -2.113 175.482 177.584 0.018 0.000 1.082 115 A CA -1.266 50.837 52.037 0.110 0.000 0.785 115 A CB -0.173 18.893 19.000 0.111 0.000 1.020 115 A HN 0.549 nan 8.150 nan 0.000 0.489 116 P HA 0.245 nan 4.420 nan 0.000 0.276 116 P C -0.673 176.569 177.300 -0.098 0.000 1.244 116 P CA -0.258 62.811 63.100 -0.051 0.000 0.801 116 P CB 1.101 32.689 31.700 -0.186 0.000 1.006 117 S N 0.536 116.159 115.700 -0.130 0.000 2.429 117 S HA 0.361 4.831 4.470 0.001 0.000 0.302 117 S C 0.018 174.296 174.600 -0.537 0.000 1.115 117 S CA -0.616 57.392 58.200 -0.320 0.000 1.095 117 S CB 0.705 63.734 63.200 -0.285 0.000 0.987 117 S HN 0.190 nan 8.310 nan 0.000 0.474 118 V N 4.449 124.037 119.914 -0.543 0.000 2.427 118 V HA 0.460 4.581 4.120 0.001 0.000 0.286 118 V C -1.261 174.520 176.094 -0.522 0.000 1.034 118 V CA -0.603 61.436 62.300 -0.435 0.000 0.893 118 V CB 0.543 32.221 31.823 -0.242 0.000 0.982 118 V HN 0.785 nan 8.190 nan 0.000 0.452 119 Y N 5.479 125.783 120.300 0.006 0.000 2.361 119 Y HA 0.514 5.064 4.550 0.001 0.000 0.337 119 Y C -2.294 173.624 175.900 0.030 0.000 0.965 119 Y CA -3.088 55.025 58.100 0.021 0.000 1.091 119 Y CB 2.127 40.604 38.460 0.028 0.000 1.182 119 Y HN 0.430 nan 8.280 nan 0.000 0.450 120 P HA 0.250 nan 4.420 nan 0.000 0.280 120 P C -0.945 176.438 177.300 0.138 0.000 1.244 120 P CA -0.108 63.081 63.100 0.148 0.000 0.784 120 P CB 1.474 33.255 31.700 0.134 0.000 0.913 121 L N 2.778 124.071 121.223 0.118 0.000 2.337 121 L HA 0.548 4.888 4.340 0.001 0.000 0.269 121 L C 0.541 177.408 176.870 -0.004 0.000 1.018 121 L CA -0.804 54.077 54.840 0.068 0.000 0.876 121 L CB 1.350 43.454 42.059 0.076 0.000 1.236 121 L HN 0.354 nan 8.230 nan 0.000 0.436 122 A N 5.384 128.206 122.820 0.003 0.000 2.310 122 A HA 0.803 5.124 4.320 0.001 0.000 0.299 122 A C -2.296 175.278 177.584 -0.017 0.000 1.147 122 A CA -1.347 50.661 52.037 -0.047 0.000 0.818 122 A CB 0.326 19.399 19.000 0.122 0.000 1.096 122 A HN 0.400 nan 8.150 nan 0.000 0.495 123 P HA 0.342 nan 4.420 nan 0.000 0.275 123 P C -0.253 177.092 177.300 0.075 0.000 1.228 123 P CA 0.003 63.105 63.100 0.003 0.000 0.786 123 P CB 1.085 32.774 31.700 -0.018 0.000 0.927 124 V N -1.431 118.515 119.914 0.054 0.000 2.994 124 V HA 0.425 4.546 4.120 0.001 0.000 0.318 124 V C 0.535 176.661 176.094 0.053 0.000 1.085 124 V CA -0.757 61.578 62.300 0.059 0.000 0.998 124 V CB 0.435 32.282 31.823 0.040 0.000 1.063 124 V HN 0.838 nan 8.190 nan 0.000 0.447 125 C N 1.084 120.413 119.300 0.049 0.000 4.297 125 C HA -0.066 4.395 4.460 0.001 0.000 0.290 125 C C 1.757 176.774 174.990 0.044 0.000 1.444 125 C CA 1.025 60.067 59.018 0.040 0.000 1.982 125 C CB -2.502 25.255 27.740 0.029 0.000 1.276 125 C HN 2.765 nan 8.230 nan 0.000 0.797 126 G N -0.183 108.655 108.800 0.063 0.000 2.168 126 G HA2 -0.228 3.732 3.960 0.001 0.000 0.257 126 G HA3 -0.228 3.732 3.960 0.001 0.000 0.257 126 G C -0.316 174.620 174.900 0.061 0.000 0.997 126 G CA 0.488 45.628 45.100 0.067 0.000 0.708 126 G HN 0.739 nan 8.290 nan 0.000 0.520 127 D N 1.367 121.799 120.400 0.054 0.000 2.531 127 D HA 0.426 5.067 4.640 0.001 0.000 0.239 127 D C 1.031 177.355 176.300 0.041 0.000 1.144 127 D CA 1.727 55.750 54.000 0.038 0.000 0.869 127 D CB 0.782 41.598 40.800 0.026 0.000 1.160 127 D HN 0.676 nan 8.370 nan 0.000 0.484 128 T N -1.234 113.339 114.554 0.031 0.000 2.868 128 T HA 0.610 4.961 4.350 0.001 0.000 0.306 128 T C -0.482 174.228 174.700 0.017 0.000 1.224 128 T CA -0.946 61.170 62.100 0.027 0.000 1.012 128 T CB 1.828 70.718 68.868 0.036 0.000 1.221 128 T HN 0.088 nan 8.240 nan 0.000 0.499 129 T N 1.564 116.125 114.554 0.012 0.000 2.840 129 T HA 0.701 5.052 4.350 0.001 0.000 0.287 129 T C 0.910 175.614 174.700 0.008 0.000 0.991 129 T CA 0.408 62.514 62.100 0.010 0.000 0.964 129 T CB 0.808 69.681 68.868 0.009 0.000 0.954 129 T HN 1.562 nan 8.240 nan 0.000 0.438 130 G N 3.295 112.100 108.800 0.008 0.000 2.556 130 G HA2 -0.285 3.675 3.960 0.001 0.000 0.283 130 G HA3 -0.285 3.675 3.960 0.001 0.000 0.283 130 G C 0.565 175.470 174.900 0.009 0.000 1.177 130 G CA 0.295 45.399 45.100 0.007 0.000 0.978 130 G HN 1.510 nan 8.290 nan 0.000 0.554 131 S N -0.163 115.541 115.700 0.008 0.000 2.581 131 S HA 0.647 5.117 4.470 0.001 0.000 0.245 131 S C 0.142 174.750 174.600 0.013 0.000 1.115 131 S CA 0.832 59.040 58.200 0.012 0.000 1.093 131 S CB 0.224 63.430 63.200 0.010 0.000 0.853 131 S HN 2.029 nan 8.310 nan 0.000 0.479 132 S N 0.022 115.727 115.700 0.009 0.000 2.568 132 S HA 0.809 5.280 4.470 0.001 0.000 0.293 132 S C -0.758 173.844 174.600 0.003 0.000 1.089 132 S CA -0.816 57.385 58.200 0.001 0.000 0.945 132 S CB 1.719 64.907 63.200 -0.020 0.000 1.077 132 S HN 0.488 nan 8.310 nan 0.000 0.485 133 V N 1.464 121.377 119.914 -0.003 0.000 2.628 133 V HA 0.718 4.838 4.120 0.001 0.000 0.306 133 V C -0.726 175.302 176.094 -0.110 0.000 1.045 133 V CA -0.145 62.144 62.300 -0.018 0.000 0.905 133 V CB 2.051 33.913 31.823 0.065 0.000 0.997 133 V HN 1.123 nan 8.190 nan 0.000 0.436 134 T N 8.010 122.489 114.554 -0.125 0.000 2.771 134 T HA 0.619 4.970 4.350 0.001 0.000 0.281 134 T C -0.426 174.132 174.700 -0.237 0.000 0.982 134 T CA -0.168 61.831 62.100 -0.169 0.000 0.978 134 T CB 0.846 69.662 68.868 -0.086 0.000 0.930 134 T HN 0.526 nan 8.240 nan 0.000 0.447 135 L N 1.888 122.906 121.223 -0.342 0.000 2.313 135 L HA 0.936 5.277 4.340 0.001 0.000 0.268 135 L C 0.691 177.449 176.870 -0.186 0.000 1.010 135 L CA -0.995 53.627 54.840 -0.364 0.000 0.814 135 L CB 1.920 43.633 42.059 -0.577 0.000 1.304 135 L HN 0.757 nan 8.230 nan 0.000 0.441 136 G N -0.796 108.010 108.800 0.011 0.000 2.725 136 G HA2 0.581 4.541 3.960 0.001 0.000 0.288 136 G HA3 0.581 4.541 3.960 0.001 0.000 0.288 136 G C -2.180 172.939 174.900 0.365 0.000 1.399 136 G CA -0.397 44.833 45.100 0.216 0.000 0.859 136 G HN 0.642 nan 8.290 nan 0.000 0.479 137 c N 0.616 119.429 118.600 0.356 0.000 2.642 137 c HA 0.666 5.236 4.570 0.001 0.000 0.344 137 c C -1.243 172.941 174.090 0.157 0.000 1.110 137 c CA -0.715 55.736 56.329 0.204 0.000 1.298 137 c CB 0.346 42.870 42.510 0.023 0.000 1.827 137 c HN 0.796 nan 8.230 nan 0.000 0.467 138 L N 6.792 128.103 121.223 0.147 0.000 2.272 138 L HA 0.738 5.078 4.340 0.001 0.000 0.289 138 L C -0.595 176.340 176.870 0.108 0.000 1.032 138 L CA 0.090 55.028 54.840 0.164 0.000 0.810 138 L CB 1.587 43.789 42.059 0.239 0.000 1.205 138 L HN 0.532 nan 8.230 nan 0.000 0.422 139 V N 5.738 125.709 119.914 0.095 0.000 2.293 139 V HA 0.444 4.564 4.120 0.001 0.000 0.275 139 V C -0.056 176.145 176.094 0.178 0.000 1.021 139 V CA -0.696 61.632 62.300 0.046 0.000 0.815 139 V CB 0.947 32.755 31.823 -0.024 0.000 1.025 139 V HN 0.692 nan 8.190 nan 0.000 0.448 140 K N 3.124 123.611 120.400 0.145 0.000 2.292 140 K HA 0.621 4.942 4.320 0.001 0.000 0.257 140 K C 0.623 177.326 176.600 0.172 0.000 0.940 140 K CA 0.109 56.511 56.287 0.191 0.000 0.811 140 K CB 1.584 34.221 32.500 0.229 0.000 1.120 140 K HN 0.934 nan 8.250 nan 0.000 0.428 141 G N 3.780 112.668 108.800 0.148 0.000 2.326 141 G HA2 -0.265 3.695 3.960 0.001 0.000 0.286 141 G HA3 -0.265 3.695 3.960 0.001 0.000 0.286 141 G C -0.800 174.183 174.900 0.137 0.000 1.096 141 G CA 0.723 45.880 45.100 0.094 0.000 1.003 141 G HN 0.654 nan 8.290 nan 0.000 0.503 142 Y N -1.966 118.367 120.300 0.055 0.000 2.587 142 Y HA 0.896 5.447 4.550 0.001 0.000 0.337 142 Y C -0.478 175.577 175.900 0.258 0.000 1.065 142 Y CA -2.894 55.197 58.100 -0.015 0.000 1.126 142 Y CB 1.608 39.849 38.460 -0.364 0.000 1.279 142 Y HN 0.432 nan 8.280 nan 0.000 0.489 143 F N 3.062 123.160 119.950 0.246 0.000 2.654 143 F HA 0.593 5.121 4.527 0.001 0.000 0.314 143 F C -2.957 173.110 175.800 0.445 0.000 1.116 143 F CA -2.067 56.123 58.000 0.315 0.000 1.017 143 F CB 2.376 41.469 39.000 0.155 0.000 1.285 143 F HN 0.452 nan 8.300 nan 0.000 0.448 144 P HA 0.246 nan 4.420 nan 0.000 0.321 144 P C -0.882 176.396 177.300 -0.037 0.000 1.304 144 P CA -0.230 62.436 63.100 -0.723 0.000 0.759 144 P CB 1.164 32.407 31.700 -0.762 0.000 1.385 145 E N 0.114 120.170 120.200 -0.240 0.000 2.392 145 E HA 0.237 4.588 4.350 0.001 0.000 0.256 145 E C -1.768 174.802 176.600 -0.050 0.000 1.145 145 E CA -1.105 55.215 56.400 -0.133 0.000 0.929 145 E CB -0.197 29.301 29.700 -0.336 0.000 0.998 145 E HN 0.423 nan 8.360 nan 0.000 0.442 146 P HA 0.324 nan 4.420 nan 0.000 0.289 146 P C -0.874 176.426 177.300 0.000 0.000 1.300 146 P CA -0.578 62.515 63.100 -0.013 0.000 0.828 146 P CB 1.332 33.006 31.700 -0.043 0.000 1.235 147 V N -0.036 119.814 119.914 -0.108 0.000 2.588 147 V HA 0.336 4.456 4.120 0.001 0.000 0.304 147 V C -0.242 175.765 176.094 -0.146 0.000 1.042 147 V CA -0.267 61.893 62.300 -0.233 0.000 0.877 147 V CB 2.002 33.443 31.823 -0.638 0.000 0.996 147 V HN 0.565 nan 8.190 nan 0.000 0.425 148 T N 6.993 121.472 114.554 -0.125 0.000 2.767 148 T HA 0.579 4.929 4.350 0.001 0.000 0.284 148 T C -0.544 174.076 174.700 -0.133 0.000 0.973 148 T CA -0.127 61.913 62.100 -0.099 0.000 0.996 148 T CB 0.988 69.810 68.868 -0.076 0.000 0.927 148 T HN 0.491 nan 8.240 nan 0.000 0.456 149 L N 4.285 125.430 121.223 -0.130 0.000 2.356 149 L HA 0.727 5.068 4.340 0.001 0.000 0.277 149 L C -0.159 176.595 176.870 -0.194 0.000 0.996 149 L CA -0.305 54.416 54.840 -0.198 0.000 0.822 149 L CB 1.551 43.493 42.059 -0.195 0.000 1.256 149 L HN 0.822 nan 8.230 nan 0.000 0.413 150 T N -0.661 113.735 114.554 -0.263 0.000 2.901 150 T HA 0.575 4.925 4.350 0.001 0.000 0.293 150 T C -1.295 173.218 174.700 -0.311 0.000 1.084 150 T CA -0.627 61.369 62.100 -0.173 0.000 1.008 150 T CB 1.283 70.109 68.868 -0.070 0.000 1.170 150 T HN 0.533 nan 8.240 nan 0.000 0.509 151 W N 0.938 122.224 121.300 -0.024 0.000 2.532 151 W HA 0.548 5.209 4.660 0.001 0.000 0.321 151 W C -0.007 176.504 176.519 -0.013 0.000 1.037 151 W CA -0.334 56.998 57.345 -0.021 0.000 1.220 151 W CB 0.968 30.409 29.460 -0.032 0.000 1.361 151 W HN 0.811 nan 8.180 nan 0.000 0.468 152 N N 2.063 120.895 118.700 0.221 0.000 2.725 152 N HA -0.243 4.498 4.740 0.001 0.000 0.251 152 N C 0.324 175.881 175.510 0.078 0.000 1.031 152 N CA 1.592 54.724 53.050 0.136 0.000 0.720 152 N CB -1.577 36.995 38.487 0.143 0.000 0.930 152 N HN 0.520 nan 8.380 nan 0.000 0.543 153 S N -3.100 112.625 115.700 0.041 0.000 3.358 153 S HA -0.197 4.274 4.470 0.001 0.000 0.309 153 S C 1.412 176.024 174.600 0.021 0.000 1.247 153 S CA 1.959 60.167 58.200 0.014 0.000 0.961 153 S CB -1.427 61.780 63.200 0.012 0.000 1.074 153 S HN 1.665 nan 8.310 nan 0.000 0.625 154 G N -0.628 108.199 108.800 0.046 0.000 2.238 154 G HA2 -0.296 3.664 3.960 0.001 0.000 0.217 154 G HA3 -0.296 3.664 3.960 0.001 0.000 0.217 154 G C 0.921 175.852 174.900 0.051 0.000 0.996 154 G CA 0.815 45.942 45.100 0.045 0.000 0.632 154 G HN 1.500 nan 8.290 nan 0.000 0.503 155 S N -0.209 115.523 115.700 0.052 0.000 2.383 155 S HA 0.228 4.698 4.470 0.001 0.000 0.227 155 S C 1.319 175.946 174.600 0.045 0.000 1.026 155 S CA 0.804 59.029 58.200 0.042 0.000 0.981 155 S CB 0.006 63.229 63.200 0.039 0.000 0.818 155 S HN 0.618 nan 8.310 nan 0.000 0.472 156 L N 3.218 124.486 121.223 0.074 0.000 2.404 156 L HA 0.245 4.586 4.340 0.001 0.000 0.277 156 L C 1.123 178.029 176.870 0.060 0.000 1.184 156 L CA -0.181 54.694 54.840 0.059 0.000 1.013 156 L CB 0.490 42.606 42.059 0.094 0.000 1.318 156 L HN 0.544 nan 8.230 nan 0.000 0.435 157 S N -0.552 115.161 115.700 0.021 0.000 2.527 157 S HA 0.124 4.594 4.470 0.001 0.000 0.227 157 S C 0.884 175.466 174.600 -0.030 0.000 1.059 157 S CA -0.311 57.897 58.200 0.014 0.000 0.919 157 S CB 0.360 63.568 63.200 0.014 0.000 0.805 157 S HN 0.436 nan 8.310 nan 0.000 0.500 158 S N 1.040 116.709 115.700 -0.051 0.000 2.584 158 S HA 0.555 5.025 4.470 0.001 0.000 0.273 158 S C 1.071 175.585 174.600 -0.144 0.000 1.311 158 S CA 0.234 58.386 58.200 -0.081 0.000 1.034 158 S CB 0.750 63.914 63.200 -0.061 0.000 0.939 158 S HN 1.203 nan 8.310 nan 0.000 0.513 159 G N 1.225 109.910 108.800 -0.191 0.000 2.143 159 G HA2 -0.210 3.751 3.960 0.001 0.000 0.248 159 G HA3 -0.210 3.751 3.960 0.001 0.000 0.248 159 G C -0.054 174.588 174.900 -0.430 0.000 0.991 159 G CA 0.054 44.977 45.100 -0.294 0.000 0.689 159 G HN 0.662 nan 8.290 nan 0.000 0.522 160 V N 1.612 121.303 119.914 -0.371 0.000 2.472 160 V HA 0.649 4.770 4.120 0.001 0.000 0.290 160 V C -0.103 175.797 176.094 -0.323 0.000 1.037 160 V CA -0.838 61.280 62.300 -0.302 0.000 0.908 160 V CB 1.666 33.450 31.823 -0.066 0.000 0.985 160 V HN 0.351 nan 8.190 nan 0.000 0.454 161 H N 1.878 120.871 119.070 -0.128 0.000 2.906 161 H HA 0.412 4.968 4.556 0.001 0.000 0.324 161 H C -0.450 174.628 175.328 -0.416 0.000 0.973 161 H CA -0.525 55.325 56.048 -0.331 0.000 1.321 161 H CB 1.806 31.292 29.762 -0.460 0.000 1.535 161 H HN 0.546 nan 8.280 nan 0.000 0.518 162 T N 5.018 119.449 114.554 -0.205 0.000 2.756 162 T HA 0.315 4.665 4.350 0.001 0.000 0.290 162 T C 0.255 174.828 174.700 -0.211 0.000 0.985 162 T CA -0.506 61.533 62.100 -0.100 0.000 0.955 162 T CB -0.052 68.831 68.868 0.024 0.000 0.930 162 T HN 0.169 nan 8.240 nan 0.000 0.451 163 F N 3.951 123.964 119.950 0.106 0.000 2.427 163 F HA 0.358 4.886 4.527 0.001 0.000 0.352 163 F C -1.681 174.163 175.800 0.075 0.000 1.100 163 F CA -2.553 55.493 58.000 0.077 0.000 1.191 163 F CB -0.084 38.961 39.000 0.074 0.000 1.128 163 F HN 0.329 nan 8.300 nan 0.000 0.533 164 P HA 0.005 nan 4.420 nan 0.000 0.264 164 P C -0.648 176.755 177.300 0.171 0.000 1.179 164 P CA -0.018 63.167 63.100 0.142 0.000 0.763 164 P CB 0.447 32.216 31.700 0.114 0.000 0.806 165 A N 2.825 125.732 122.820 0.145 0.000 2.407 165 A HA 0.360 4.681 4.320 0.001 0.000 0.248 165 A C -0.243 177.478 177.584 0.228 0.000 1.082 165 A CA -0.063 52.085 52.037 0.185 0.000 0.785 165 A CB 0.129 19.195 19.000 0.109 0.000 1.020 165 A HN 0.376 nan 8.150 nan 0.000 0.489 166 V N 3.807 123.868 119.914 0.245 0.000 2.487 166 V HA 0.272 4.393 4.120 0.001 0.000 0.298 166 V C -0.086 176.093 176.094 0.141 0.000 1.028 166 V CA -0.696 61.718 62.300 0.190 0.000 0.860 166 V CB 1.559 33.443 31.823 0.102 0.000 0.991 166 V HN 0.827 nan 8.190 nan 0.000 0.427 167 L N 4.940 126.183 121.223 0.033 0.000 2.305 167 L HA 0.527 4.868 4.340 0.001 0.000 0.281 167 L C -0.502 176.264 176.870 -0.173 0.000 1.085 167 L CA 0.338 54.997 54.840 -0.303 0.000 0.813 167 L CB 1.247 43.067 42.059 -0.398 0.000 1.157 167 L HN 0.718 nan 8.230 nan 0.000 0.436 168 Q N 3.228 122.906 119.800 -0.202 0.000 2.309 168 Q HA 0.164 4.505 4.340 0.001 0.000 0.254 168 Q C -0.478 175.435 176.000 -0.145 0.000 0.938 168 Q CA -0.161 55.567 55.803 -0.126 0.000 0.789 168 Q CB 1.683 30.376 28.738 -0.074 0.000 1.313 168 Q HN 0.795 nan 8.270 nan 0.000 0.438 169 S N 3.566 119.184 115.700 -0.137 0.000 3.706 169 S HA -0.155 4.315 4.470 0.001 0.000 0.363 169 S C -0.048 174.433 174.600 -0.199 0.000 0.999 169 S CA 1.143 59.259 58.200 -0.139 0.000 1.143 169 S CB -0.867 62.274 63.200 -0.099 0.000 0.902 169 S HN 0.850 nan 8.310 nan 0.000 0.476 170 D N -1.727 118.509 120.400 -0.274 0.000 3.046 170 D HA -0.203 4.438 4.640 0.001 0.000 0.210 170 D C -0.105 175.942 176.300 -0.423 0.000 1.124 170 D CA 1.662 55.397 54.000 -0.441 0.000 0.986 170 D CB -1.028 39.497 40.800 -0.459 0.000 1.118 170 D HN 0.643 nan 8.370 nan 0.000 0.416 171 L N -0.113 120.941 121.223 -0.282 0.000 2.401 171 L HA 0.475 4.815 4.340 0.001 0.000 0.266 171 L C -0.182 176.517 176.870 -0.285 0.000 0.991 171 L CA -1.000 53.737 54.840 -0.171 0.000 0.818 171 L CB 1.598 43.604 42.059 -0.089 0.000 1.321 171 L HN -0.200 nan 8.230 nan 0.000 0.413 172 Y N 0.314 120.441 120.300 -0.290 0.000 2.376 172 Y HA 0.522 5.072 4.550 0.001 0.000 0.325 172 Y C 0.405 176.077 175.900 -0.380 0.000 1.199 172 Y CA -0.289 57.543 58.100 -0.447 0.000 1.206 172 Y CB 2.158 40.066 38.460 -0.919 0.000 1.229 172 Y HN 0.377 nan 8.280 nan 0.000 0.480 173 T N 3.847 118.439 114.554 0.063 0.000 2.886 173 T HA 0.583 4.933 4.350 0.001 0.000 0.292 173 T C -1.595 173.248 174.700 0.238 0.000 1.012 173 T CA -0.651 61.544 62.100 0.160 0.000 0.982 173 T CB 1.076 70.008 68.868 0.106 0.000 1.018 173 T HN 0.523 nan 8.240 nan 0.000 0.451 174 L N 2.742 124.143 121.223 0.297 0.000 2.409 174 L HA 0.886 5.226 4.340 0.001 0.000 0.262 174 L C -0.844 176.154 176.870 0.212 0.000 0.992 174 L CA -0.377 54.620 54.840 0.263 0.000 0.817 174 L CB 2.018 44.254 42.059 0.294 0.000 1.350 174 L HN 0.796 nan 8.230 nan 0.000 0.411 175 S N 1.713 117.563 115.700 0.249 0.000 2.595 175 S HA 0.834 5.305 4.470 0.001 0.000 0.281 175 S C -1.022 173.840 174.600 0.437 0.000 1.117 175 S CA -0.654 57.708 58.200 0.269 0.000 0.873 175 S CB 1.880 65.186 63.200 0.177 0.000 1.108 175 S HN 0.716 nan 8.310 nan 0.000 0.477 176 S N 0.579 116.530 115.700 0.417 0.000 2.540 176 S HA 0.804 5.275 4.470 0.001 0.000 0.275 176 S C -1.051 173.871 174.600 0.537 0.000 1.123 176 S CA -0.332 58.159 58.200 0.485 0.000 0.907 176 S CB 1.452 64.905 63.200 0.422 0.000 1.081 176 S HN 1.571 nan 8.310 nan 0.000 0.476 177 S N 2.222 118.171 115.700 0.416 0.000 2.542 177 S HA 0.845 5.316 4.470 0.001 0.000 0.293 177 S C -1.123 173.371 174.600 -0.177 0.000 1.089 177 S CA -0.709 57.595 58.200 0.174 0.000 0.961 177 S CB 1.590 64.935 63.200 0.241 0.000 1.062 177 S HN 0.995 nan 8.310 nan 0.000 0.483 178 V N 2.014 121.608 119.914 -0.532 0.000 2.638 178 V HA 0.711 4.831 4.120 0.001 0.000 0.306 178 V C -0.930 174.872 176.094 -0.487 0.000 1.052 178 V CA -0.104 61.755 62.300 -0.735 0.000 0.885 178 V CB 2.156 33.106 31.823 -1.455 0.000 0.999 178 V HN 1.127 nan 8.190 nan 0.000 0.424 179 T N 6.444 120.782 114.554 -0.361 0.000 2.770 179 T HA 0.659 5.009 4.350 0.001 0.000 0.283 179 T C -0.468 174.110 174.700 -0.204 0.000 0.988 179 T CA -0.256 61.700 62.100 -0.240 0.000 0.957 179 T CB 1.234 70.001 68.868 -0.168 0.000 0.930 179 T HN 1.039 nan 8.240 nan 0.000 0.443 180 V N 0.902 120.722 119.914 -0.157 0.000 3.001 180 V HA 0.867 4.988 4.120 0.001 0.000 0.314 180 V C 0.373 176.447 176.094 -0.033 0.000 1.099 180 V CA -1.249 60.996 62.300 -0.092 0.000 0.989 180 V CB 1.445 33.225 31.823 -0.072 0.000 1.040 180 V HN 0.893 nan 8.190 nan 0.000 0.434 181 T N 0.071 114.619 114.554 -0.010 0.000 2.926 181 T HA 0.172 4.523 4.350 0.001 0.000 0.307 181 T C 1.285 176.012 174.700 0.044 0.000 1.059 181 T CA 0.381 62.487 62.100 0.010 0.000 1.122 181 T CB 0.860 69.733 68.868 0.008 0.000 0.972 181 T HN 1.727 nan 8.240 nan 0.000 0.545 182 S N 1.388 117.119 115.700 0.051 0.000 2.547 182 S HA -0.074 4.396 4.470 0.001 0.000 0.235 182 S C 1.830 176.469 174.600 0.066 0.000 0.980 182 S CA 0.503 58.754 58.200 0.084 0.000 0.941 182 S CB -0.676 62.568 63.200 0.074 0.000 0.763 182 S HN 0.697 nan 8.310 nan 0.000 0.532 183 S N 1.595 117.320 115.700 0.043 0.000 2.436 183 S HA -0.027 4.443 4.470 0.001 0.000 0.228 183 S C 1.889 176.507 174.600 0.030 0.000 1.014 183 S CA 1.236 59.450 58.200 0.024 0.000 0.950 183 S CB -0.535 62.674 63.200 0.015 0.000 0.784 183 S HN 0.713 nan 8.310 nan 0.000 0.504 184 T N 0.025 114.615 114.554 0.060 0.000 2.732 184 T HA -0.029 4.322 4.350 0.001 0.000 0.261 184 T C 0.202 174.984 174.700 0.136 0.000 1.040 184 T CA 0.709 62.859 62.100 0.082 0.000 1.145 184 T CB -0.053 68.866 68.868 0.085 0.000 0.866 184 T HN 0.564 nan 8.240 nan 0.000 0.427 185 W N 3.216 124.507 121.300 -0.016 0.000 2.666 185 W HA 0.450 5.110 4.660 0.000 0.000 0.334 185 W C -2.269 174.248 176.519 -0.005 0.000 1.051 185 W CA -2.313 55.027 57.345 -0.008 0.000 1.224 185 W CB 1.514 30.965 29.460 -0.016 0.000 1.405 185 W HN -0.142 nan 8.180 nan 0.000 0.513 186 P HA 0.047 nan 4.420 nan 0.000 0.257 186 P C 0.783 177.780 177.300 -0.504 0.000 1.281 186 P CA 0.459 62.720 63.100 -1.398 0.000 0.826 186 P CB 0.646 31.394 31.700 -1.587 0.000 1.237 187 S N -0.120 115.420 115.700 -0.266 0.000 2.370 187 S HA -0.123 4.348 4.470 0.001 0.000 0.226 187 S C 1.114 175.674 174.600 -0.067 0.000 1.033 187 S CA 1.112 59.233 58.200 -0.132 0.000 1.011 187 S CB -0.298 62.857 63.200 -0.075 0.000 0.852 187 S HN 0.417 nan 8.310 nan 0.000 0.457 188 Q N 0.842 120.635 119.800 -0.013 0.000 2.266 188 Q HA 0.431 4.771 4.340 0.001 0.000 0.261 188 Q C -0.811 175.261 176.000 0.120 0.000 0.985 188 Q CA -0.356 55.476 55.803 0.049 0.000 0.873 188 Q CB 1.681 30.461 28.738 0.071 0.000 1.306 188 Q HN 0.118 nan 8.270 nan 0.000 0.447 189 S N 1.885 117.659 115.700 0.123 0.000 2.564 189 S HA 0.266 4.736 4.470 0.001 0.000 0.278 189 S C -0.129 174.613 174.600 0.237 0.000 1.333 189 S CA -0.216 58.095 58.200 0.185 0.000 1.048 189 S CB 0.306 63.581 63.200 0.126 0.000 0.900 189 S HN 0.324 nan 8.310 nan 0.000 0.505 190 I N 3.353 124.111 120.570 0.313 0.000 2.410 190 I HA 0.312 4.483 4.170 0.001 0.000 0.286 190 I C 0.070 176.359 176.117 0.288 0.000 1.009 190 I CA -0.277 61.188 61.300 0.274 0.000 1.111 190 I CB 1.159 39.263 38.000 0.173 0.000 1.262 190 I HN 0.464 nan 8.210 nan 0.000 0.443 191 T N 4.657 119.372 114.554 0.267 0.000 2.807 191 T HA 0.229 4.579 4.350 0.001 0.000 0.279 191 T C -0.354 174.374 174.700 0.046 0.000 0.993 191 T CA -0.335 61.858 62.100 0.155 0.000 0.970 191 T CB 1.742 70.657 68.868 0.079 0.000 0.950 191 T HN 0.683 nan 8.240 nan 0.000 0.441 192 c N 5.054 123.539 118.600 -0.192 0.000 2.281 192 c HA 0.460 5.031 4.570 0.001 0.000 0.336 192 c C 0.054 173.900 174.090 -0.407 0.000 1.217 192 c CA -0.865 55.044 56.329 -0.699 0.000 1.730 192 c CB -1.974 40.100 42.510 -0.727 0.000 2.338 192 c HN 0.898 nan 8.230 nan 0.000 0.521 193 N N 4.096 122.562 118.700 -0.391 0.000 2.425 193 N HA 0.557 5.298 4.740 0.001 0.000 0.268 193 N C -1.162 174.200 175.510 -0.247 0.000 0.991 193 N CA -0.477 52.432 53.050 -0.235 0.000 0.931 193 N CB 1.638 40.033 38.487 -0.153 0.000 1.130 193 N HN 0.452 nan 8.380 nan 0.000 0.493 194 V N 1.341 121.135 119.914 -0.201 0.000 2.487 194 V HA 0.778 4.898 4.120 0.001 0.000 0.298 194 V C -0.471 175.539 176.094 -0.140 0.000 1.028 194 V CA -0.755 61.429 62.300 -0.193 0.000 0.860 194 V CB 1.388 33.082 31.823 -0.215 0.000 0.991 194 V HN 0.782 nan 8.190 nan 0.000 0.427 195 A N 3.248 125.993 122.820 -0.125 0.000 2.330 195 A HA 0.659 4.979 4.320 0.001 0.000 0.313 195 A C -0.725 176.828 177.584 -0.051 0.000 1.124 195 A CA -0.490 51.499 52.037 -0.079 0.000 0.774 195 A CB 0.766 19.723 19.000 -0.071 0.000 1.198 195 A HN 0.983 nan 8.150 nan 0.000 0.465 196 H N 5.907 124.887 119.070 -0.150 0.000 2.697 196 H HA 0.264 4.821 4.556 0.001 0.000 0.270 196 H C -1.953 173.324 175.328 -0.086 0.000 1.188 196 H CA -2.078 53.878 56.048 -0.154 0.000 1.322 196 H CB 1.592 31.259 29.762 -0.158 0.000 1.405 196 H HN 0.488 nan 8.280 nan 0.000 0.502 197 P HA -0.192 nan 4.420 nan 0.000 0.215 197 P C 1.405 178.538 177.300 -0.278 0.000 1.157 197 P CA 1.557 64.540 63.100 -0.195 0.000 0.868 197 P CB 0.199 31.819 31.700 -0.132 0.000 0.788 198 A N 0.646 123.190 122.820 -0.460 0.000 1.986 198 A HA -0.170 4.151 4.320 0.001 0.000 0.220 198 A C 2.187 179.605 177.584 -0.277 0.000 1.171 198 A CA 2.511 54.326 52.037 -0.370 0.000 0.640 198 A CB -1.338 17.433 19.000 -0.381 0.000 0.811 198 A HN 0.464 nan 8.150 nan 0.000 0.451 199 S N -1.443 114.050 115.700 -0.345 0.000 2.578 199 S HA 0.247 4.717 4.470 0.001 0.000 0.231 199 S C 0.672 175.251 174.600 -0.036 0.000 0.994 199 S CA 0.863 59.030 58.200 -0.055 0.000 0.956 199 S CB -0.596 62.702 63.200 0.165 0.000 0.870 199 S HN 1.711 nan 8.310 nan 0.000 0.494 200 S N -0.277 115.367 115.700 -0.094 0.000 3.521 200 S HA -0.187 4.283 4.470 0.001 0.000 0.362 200 S C 0.122 174.710 174.600 -0.021 0.000 1.044 200 S CA 0.991 59.157 58.200 -0.056 0.000 1.091 200 S CB -2.925 60.252 63.200 -0.039 0.000 0.908 200 S HN 0.597 nan 8.310 nan 0.000 0.473 201 T N 2.029 116.587 114.554 0.006 0.000 2.856 201 T HA 0.532 4.882 4.350 0.001 0.000 0.292 201 T C 0.046 174.740 174.700 -0.009 0.000 0.980 201 T CA -0.289 61.823 62.100 0.020 0.000 1.091 201 T CB 1.004 69.912 68.868 0.067 0.000 0.936 201 T HN 0.427 nan 8.240 nan 0.000 0.503 202 K N 2.377 122.761 120.400 -0.026 0.000 2.507 202 K HA 0.678 4.998 4.320 0.001 0.000 0.251 202 K C -1.618 174.950 176.600 -0.052 0.000 0.943 202 K CA -0.689 55.572 56.287 -0.045 0.000 0.794 202 K CB 2.180 34.657 32.500 -0.039 0.000 1.188 202 K HN 0.306 nan 8.250 nan 0.000 0.428 203 V N 2.529 122.398 119.914 -0.075 0.000 2.808 203 V HA 0.335 4.456 4.120 0.001 0.000 0.308 203 V C -1.324 174.713 176.094 -0.095 0.000 1.099 203 V CA -0.991 61.261 62.300 -0.080 0.000 0.920 203 V CB 2.320 34.084 31.823 -0.099 0.000 1.014 203 V HN 0.733 nan 8.190 nan 0.000 0.425 204 D N 3.733 124.090 120.400 -0.073 0.000 2.502 204 D HA 0.484 5.124 4.640 0.001 0.000 0.249 204 D C -0.787 175.483 176.300 -0.049 0.000 1.092 204 D CA -0.595 53.362 54.000 -0.071 0.000 0.839 204 D CB 2.476 43.251 40.800 -0.042 0.000 1.264 204 D HN 0.227 nan 8.370 nan 0.000 0.511 205 K N 1.879 122.246 120.400 -0.056 0.000 2.413 205 K HA 0.325 4.645 4.320 0.001 0.000 0.257 205 K C -0.218 176.401 176.600 0.032 0.000 0.946 205 K CA -0.626 55.655 56.287 -0.011 0.000 0.823 205 K CB 2.622 35.109 32.500 -0.022 0.000 1.109 205 K HN 0.211 nan 8.250 nan 0.000 0.427 206 K N 2.766 123.209 120.400 0.072 0.000 2.276 206 K HA 0.342 4.663 4.320 0.001 0.000 0.283 206 K C 0.235 176.934 176.600 0.165 0.000 1.044 206 K CA -0.594 55.768 56.287 0.125 0.000 0.944 206 K CB 0.862 33.433 32.500 0.119 0.000 1.012 206 K HN 0.326 nan 8.250 nan 0.000 0.472 207 I N 3.650 124.353 120.570 0.221 0.000 2.308 207 I HA 0.139 4.310 4.170 0.001 0.000 0.293 207 I C 0.443 176.801 176.117 0.401 0.000 1.078 207 I CA 0.203 61.637 61.300 0.224 0.000 1.292 207 I CB 0.091 38.148 38.000 0.093 0.000 1.423 207 I HN 0.590 nan 8.210 nan 0.000 0.493 208 E N 7.215 127.618 120.200 0.339 0.000 2.227 208 E HA 0.447 4.798 4.350 0.001 0.000 0.268 208 E C -2.292 174.570 176.600 0.436 0.000 0.990 208 E CA -1.816 54.805 56.400 0.368 0.000 0.856 208 E CB 1.361 31.177 29.700 0.193 0.000 1.159 208 E HN 0.315 nan 8.360 nan 0.000 0.401 209 P HA -0.009 nan 4.420 nan 0.000 0.266 209 P C -0.628 176.783 177.300 0.185 0.000 1.195 209 P CA 0.152 63.411 63.100 0.266 0.000 0.768 209 P CB 0.511 32.202 31.700 -0.015 0.000 0.838 210 R N 1.365 121.974 120.500 0.182 0.000 2.738 210 R HA 0.237 4.577 4.340 0.001 0.000 0.268 210 R C 0.247 176.592 176.300 0.075 0.000 1.062 210 R CA -0.335 55.835 56.100 0.116 0.000 1.158 210 R CB 0.121 30.483 30.300 0.103 0.000 1.046 210 R HN 0.258 nan 8.270 nan 0.000 0.493 211 V N 0.166 120.114 119.914 0.058 0.000 3.503 211 V HA 0.139 4.260 4.120 0.001 0.000 0.294 211 V C 0.987 177.102 176.094 0.036 0.000 1.102 211 V CA -0.700 61.624 62.300 0.040 0.000 0.979 211 V CB 1.224 33.067 31.823 0.033 0.000 1.240 211 V HN 0.908 nan 8.190 nan 0.000 0.444 212 T N 0.945 115.515 114.554 0.026 0.000 2.908 212 T HA 0.221 4.571 4.350 0.001 0.000 0.301 212 T C 0.087 174.800 174.700 0.022 0.000 1.019 212 T CA 0.327 62.441 62.100 0.023 0.000 1.152 212 T CB 0.149 69.026 68.868 0.017 0.000 0.966 212 T HN 1.087 nan 8.240 nan 0.000 0.540 213 S N 0.000 115.713 115.700 0.022 0.000 2.498 213 S HA 0.000 4.470 4.470 0.001 0.000 0.327 213 S CA 0.000 58.211 58.200 0.017 0.000 1.107 213 S CB 0.000 63.212 63.200 0.021 0.000 0.593 213 S HN 0.000 nan 8.310 nan 0.000 0.517