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 2j43_1_B DATA FIRST_RESID 7 DATA SEQUENCE SHHLRXHFKT LPAGESLGSL GLWVWGDVDQ PSKDWPNGAI TXTKAKKDDY DATA SEQUENCE GYYLDVPLAA KHRQQVSYLI NNKAGENLSK DQHISLLTPK XNEVWIDENY DATA SEQUENCE HAHAYRPLKE GYLRINYHNQ SGHYDNLAVW TFKDVKTPTT DWPNGLDLSH DATA SEQUENCE KGHYGAYVDV PLKEGANEIG FLILDKSKTG DAIKVQPKDY LFKELDNHTQ DATA SEQUENCE VFVKDTDPKV YNNPYYID 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.261 174.600 -0.565 0.000 1.055 7 S CA 0.000 58.025 58.200 -0.292 0.000 1.107 7 S CB 0.000 63.128 63.200 -0.120 0.000 0.593 8 H N 0.987 120.016 119.070 -0.068 0.000 2.806 8 H HA 0.779 5.335 4.556 -0.000 0.000 0.367 8 H C -0.554 174.734 175.328 -0.067 0.000 1.136 8 H CA -0.411 55.562 56.048 -0.124 0.000 1.178 8 H CB 1.696 31.410 29.762 -0.081 0.000 1.718 8 H HN 0.945 nan 8.280 nan 0.000 0.540 9 H N 0.390 119.511 119.070 0.085 0.000 2.946 9 H HA 0.526 5.081 4.556 -0.000 0.000 0.365 9 H C -1.823 173.502 175.328 -0.005 0.000 1.197 9 H CA -1.417 54.645 56.048 0.025 0.000 1.131 9 H CB 1.047 30.808 29.762 -0.002 0.000 1.849 9 H HN 0.446 nan 8.280 nan 0.000 0.555 10 L N 1.611 122.957 121.223 0.205 0.000 2.294 10 L HA 0.492 4.832 4.340 -0.000 0.000 0.283 10 L C 0.369 177.223 176.870 -0.027 0.000 1.015 10 L CA -0.350 54.533 54.840 0.072 0.000 0.831 10 L CB 0.705 42.750 42.059 -0.023 0.000 1.217 10 L HN 0.847 nan 8.230 nan 0.000 0.420 14 F N 2.307 122.464 119.950 0.346 0.000 2.444 14 F HA 0.314 4.841 4.527 -0.000 0.000 0.342 14 F C 1.475 177.462 175.800 0.311 0.000 1.121 14 F CA -0.751 57.427 58.000 0.297 0.000 0.997 14 F CB 1.864 40.972 39.000 0.180 0.000 1.130 14 F HN 0.501 nan 8.300 nan 0.000 0.454 15 K N 0.869 121.453 120.400 0.307 0.000 2.062 15 K HA 0.040 4.360 4.320 -0.000 0.000 0.205 15 K C -0.128 176.473 176.600 0.001 0.000 1.051 15 K CA 1.230 57.423 56.287 -0.157 0.000 0.941 15 K CB 0.226 32.519 32.500 -0.345 0.000 0.719 15 K HN 0.665 nan 8.250 nan 0.000 0.440 16 T N 0.732 115.327 114.554 0.068 0.000 2.971 16 T HA 0.391 4.741 4.350 -0.000 0.000 0.304 16 T C -0.932 173.805 174.700 0.062 0.000 1.038 16 T CA -0.741 61.390 62.100 0.052 0.000 1.007 16 T CB 1.687 70.542 68.868 -0.020 0.000 1.055 16 T HN 0.004 nan 8.240 nan 0.000 0.451 17 L N 2.958 124.215 121.223 0.056 0.000 2.358 17 L HA 0.537 4.877 4.340 -0.000 0.000 0.268 17 L C -1.966 174.915 176.870 0.017 0.000 1.032 17 L CA -2.549 52.290 54.840 -0.003 0.000 0.805 17 L CB 0.563 42.546 42.059 -0.127 0.000 1.253 17 L HN 0.372 nan 8.230 nan 0.000 0.452 18 P HA 0.004 nan 4.420 nan 0.000 0.260 18 P C -0.660 176.649 177.300 0.015 0.000 1.172 18 P CA -0.072 63.057 63.100 0.049 0.000 0.760 18 P CB 0.396 32.123 31.700 0.044 0.000 0.773 19 A N 3.541 126.376 122.820 0.025 0.000 2.511 19 A HA 0.423 4.743 4.320 -0.000 0.000 0.242 19 A C 1.611 179.197 177.584 0.004 0.000 1.069 19 A CA 0.598 52.643 52.037 0.014 0.000 0.763 19 A CB -0.939 18.073 19.000 0.020 0.000 1.001 19 A HN 0.922 nan 8.150 nan 0.000 0.498 20 G N 0.939 109.738 108.800 -0.002 0.000 2.179 20 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.260 20 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.260 20 G C 0.011 174.900 174.900 -0.018 0.000 0.977 20 G CA 0.525 45.621 45.100 -0.007 0.000 0.641 20 G HN 0.821 nan 8.290 nan 0.000 0.533 21 E N 0.460 120.644 120.200 -0.028 0.000 2.221 21 E HA 0.622 4.972 4.350 -0.000 0.000 0.268 21 E C 0.329 176.891 176.600 -0.063 0.000 0.933 21 E CA 0.146 56.519 56.400 -0.045 0.000 0.809 21 E CB 1.846 31.516 29.700 -0.050 0.000 1.190 21 E HN 0.529 nan 8.360 nan 0.000 0.406 22 S N 0.855 116.513 115.700 -0.070 0.000 2.681 22 S HA 0.367 4.837 4.470 -0.000 0.000 0.299 22 S C 1.350 175.877 174.600 -0.121 0.000 1.113 22 S CA -0.761 57.386 58.200 -0.087 0.000 1.013 22 S CB 0.754 63.917 63.200 -0.062 0.000 1.076 22 S HN 0.511 nan 8.310 nan 0.000 0.534 23 L N 0.879 122.010 121.223 -0.152 0.000 2.081 23 L HA -0.033 4.307 4.340 -0.000 0.000 0.212 23 L C 2.661 179.460 176.870 -0.120 0.000 1.080 23 L CA 1.596 56.331 54.840 -0.176 0.000 0.754 23 L CB -1.151 40.793 42.059 -0.192 0.000 0.893 23 L HN 0.994 nan 8.230 nan 0.000 0.433 24 G N -0.995 107.752 108.800 -0.088 0.000 2.559 24 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.216 24 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.216 24 G C 1.550 176.409 174.900 -0.069 0.000 1.126 24 G CA 0.896 45.955 45.100 -0.069 0.000 0.778 24 G HN 0.521 nan 8.290 nan 0.000 0.543 25 S N -1.064 114.590 115.700 -0.077 0.000 2.559 25 S HA 0.432 4.902 4.470 -0.000 0.000 0.226 25 S C 0.454 175.002 174.600 -0.086 0.000 1.000 25 S CA -0.533 57.622 58.200 -0.075 0.000 0.948 25 S CB 0.155 63.316 63.200 -0.065 0.000 0.870 25 S HN 0.086 nan 8.310 nan 0.000 0.497 26 L N 1.782 122.947 121.223 -0.097 0.000 2.317 26 L HA 0.773 5.113 4.340 -0.000 0.000 0.281 26 L C 0.349 177.165 176.870 -0.090 0.000 1.024 26 L CA -0.674 54.105 54.840 -0.101 0.000 0.810 26 L CB 1.789 43.767 42.059 -0.134 0.000 1.240 26 L HN 0.309 nan 8.230 nan 0.000 0.427 27 G N 2.339 111.100 108.800 -0.065 0.000 2.482 27 G HA2 0.589 4.549 3.960 -0.000 0.000 0.317 27 G HA3 0.589 4.549 3.960 -0.000 0.000 0.317 27 G C -1.779 173.147 174.900 0.043 0.000 1.241 27 G CA -0.490 44.600 45.100 -0.016 0.000 0.967 27 G HN 0.364 nan 8.290 nan 0.000 0.482 28 L N 2.814 124.078 121.223 0.069 0.000 2.277 28 L HA 0.517 4.856 4.340 -0.000 0.000 0.284 28 L C -0.592 176.436 176.870 0.264 0.000 1.028 28 L CA -1.169 53.759 54.840 0.148 0.000 0.835 28 L CB 0.714 42.813 42.059 0.066 0.000 1.215 28 L HN 0.619 nan 8.230 nan 0.000 0.425 29 W N 7.838 129.265 121.300 0.211 0.000 2.335 29 W HA 0.606 5.266 4.660 -0.000 0.000 0.307 29 W C -1.284 175.506 176.519 0.452 0.000 1.117 29 W CA -0.615 56.913 57.345 0.304 0.000 1.228 29 W CB 1.628 31.321 29.460 0.388 0.000 1.240 29 W HN 0.447 nan 8.180 nan 0.000 0.468 30 V N 5.125 125.114 119.914 0.125 0.000 2.823 30 V HA 0.804 4.923 4.120 -0.000 0.000 0.312 30 V C -1.146 175.146 176.094 0.331 0.000 1.072 30 V CA -0.808 61.635 62.300 0.240 0.000 0.937 30 V CB 1.359 33.233 31.823 0.086 0.000 1.013 30 V HN 0.735 nan 8.190 nan 0.000 0.430 31 W N 1.609 122.940 121.300 0.051 0.000 2.962 31 W HA 0.943 5.603 4.660 -0.000 0.000 0.405 31 W C 0.351 176.920 176.519 0.084 0.000 1.121 31 W CA -0.298 57.076 57.345 0.049 0.000 1.164 31 W CB 0.212 29.729 29.460 0.094 0.000 1.489 31 W HN 1.739 nan 8.180 nan 0.000 0.599 32 G N 0.839 109.792 108.800 0.255 0.000 2.509 32 G HA2 -0.277 3.683 3.960 -0.000 0.000 0.259 32 G HA3 -0.277 3.683 3.960 -0.000 0.000 0.259 32 G C -0.267 174.692 174.900 0.097 0.000 1.169 32 G CA 0.456 45.627 45.100 0.119 0.000 0.953 32 G HN 0.788 nan 8.290 nan 0.000 0.563 33 D N 1.771 122.212 120.400 0.068 0.000 3.038 33 D HA 0.350 4.989 4.640 -0.000 0.000 0.243 33 D C 1.124 177.451 176.300 0.045 0.000 1.245 33 D CA 0.797 54.841 54.000 0.073 0.000 0.871 33 D CB -0.177 40.672 40.800 0.083 0.000 1.089 33 D HN 0.833 nan 8.370 nan 0.000 0.464 34 V N -2.514 117.428 119.914 0.047 0.000 2.837 34 V HA 0.287 4.407 4.120 -0.000 0.000 0.310 34 V C 1.292 177.409 176.094 0.039 0.000 1.059 34 V CA -0.770 61.552 62.300 0.037 0.000 1.004 34 V CB 2.079 33.920 31.823 0.029 0.000 1.045 34 V HN -0.196 nan 8.190 nan 0.000 0.465 35 D N 1.051 121.472 120.400 0.035 0.000 2.117 35 D HA -0.101 4.539 4.640 -0.000 0.000 0.198 35 D C 0.860 177.171 176.300 0.019 0.000 0.982 35 D CA 1.597 55.616 54.000 0.033 0.000 0.828 35 D CB 0.204 41.025 40.800 0.034 0.000 0.967 35 D HN 0.790 nan 8.370 nan 0.000 0.464 36 Q N 0.298 120.101 119.800 0.004 0.000 2.616 36 Q HA 0.338 4.678 4.340 -0.000 0.000 0.250 36 Q C -2.455 173.520 176.000 -0.040 0.000 0.991 36 Q CA -1.793 54.001 55.803 -0.016 0.000 0.707 36 Q CB 2.154 30.876 28.738 -0.026 0.000 1.247 36 Q HN 0.136 nan 8.270 nan 0.000 0.491 37 P HA -0.052 nan 4.420 nan 0.000 0.265 37 P C -0.469 176.715 177.300 -0.195 0.000 1.187 37 P CA 0.333 63.404 63.100 -0.048 0.000 0.766 37 P CB 0.683 32.402 31.700 0.032 0.000 0.820 38 S N 2.136 117.569 115.700 -0.445 0.000 2.560 38 S HA 0.164 4.633 4.470 -0.000 0.000 0.284 38 S C 0.363 174.566 174.600 -0.660 0.000 1.327 38 S CA -0.080 57.606 58.200 -0.857 0.000 1.055 38 S CB -0.071 61.943 63.200 -1.978 0.000 0.868 38 S HN 0.439 nan 8.310 nan 0.000 0.506 39 K N 0.624 120.801 120.400 -0.372 0.000 2.444 39 K HA 0.564 4.883 4.320 -0.000 0.000 0.252 39 K C -1.318 175.442 176.600 0.265 0.000 0.993 39 K CA -0.915 55.393 56.287 0.034 0.000 0.847 39 K CB 0.927 33.448 32.500 0.035 0.000 1.340 39 K HN 0.354 nan 8.250 nan 0.000 0.446 40 D N 1.135 121.757 120.400 0.371 0.000 3.187 40 D HA -0.168 4.472 4.640 -0.000 0.000 0.244 40 D C -1.007 175.554 176.300 0.435 0.000 1.114 40 D CA 0.440 54.633 54.000 0.321 0.000 0.920 40 D CB -0.125 40.776 40.800 0.169 0.000 0.970 40 D HN 0.601 nan 8.370 nan 0.000 0.418 41 W N 3.774 125.212 121.300 0.229 0.000 2.223 41 W HA 0.198 4.857 4.660 -0.000 0.000 0.334 41 W C -1.522 174.953 176.519 -0.073 0.000 1.334 41 W CA -0.830 56.441 57.345 -0.123 0.000 1.246 41 W CB 0.557 29.779 29.460 -0.396 0.000 1.184 41 W HN 0.277 nan 8.180 nan 0.000 0.563 42 P HA 0.015 nan 4.420 nan 0.000 0.272 42 P C 0.592 177.664 177.300 -0.381 0.000 1.276 42 P CA 0.428 62.739 63.100 -1.314 0.000 0.871 42 P CB 0.455 31.210 31.700 -1.575 0.000 1.313 43 N N 0.780 119.385 118.700 -0.158 0.000 2.494 43 N HA -0.029 4.711 4.740 -0.000 0.000 0.182 43 N C 1.873 177.414 175.510 0.052 0.000 1.076 43 N CA 1.022 54.039 53.050 -0.056 0.000 0.908 43 N CB -0.662 37.792 38.487 -0.055 0.000 0.967 43 N HN 0.216 nan 8.380 nan 0.000 0.449 44 G N 0.293 109.199 108.800 0.177 0.000 2.625 44 G HA2 0.072 4.032 3.960 -0.000 0.000 0.214 44 G HA3 0.072 4.032 3.960 -0.000 0.000 0.214 44 G C 0.642 175.565 174.900 0.039 0.000 1.132 44 G CA 0.325 45.496 45.100 0.120 0.000 0.782 44 G HN 0.395 nan 8.290 nan 0.000 0.538 45 A N 0.053 122.996 122.820 0.206 0.000 2.507 45 A HA 0.417 4.737 4.320 -0.000 0.000 0.235 45 A C 0.501 178.103 177.584 0.030 0.000 1.070 45 A CA -0.365 51.770 52.037 0.164 0.000 0.768 45 A CB 0.190 19.351 19.000 0.267 0.000 1.011 45 A HN 0.293 nan 8.150 nan 0.000 0.502 46 I N 1.527 122.102 120.570 0.008 0.000 2.741 46 I HA -0.010 4.160 4.170 -0.000 0.000 0.288 46 I C 1.440 177.546 176.117 -0.019 0.000 1.192 46 I CA 0.344 61.636 61.300 -0.015 0.000 1.426 46 I CB 0.276 38.266 38.000 -0.015 0.000 1.367 46 I HN 0.812 nan 8.210 nan 0.000 0.563 50 K N 1.929 122.279 120.400 -0.084 0.000 2.486 50 K HA 0.573 4.893 4.320 -0.000 0.000 0.194 50 K C 1.107 177.628 176.600 -0.132 0.000 1.033 50 K CA 0.523 56.755 56.287 -0.092 0.000 1.004 50 K CB 0.085 32.536 32.500 -0.081 0.000 0.798 50 K HN 0.643 nan 8.250 nan 0.000 0.495 51 A N 1.732 124.475 122.820 -0.129 0.000 2.351 51 A HA 0.262 4.582 4.320 -0.000 0.000 0.257 51 A C -0.319 177.185 177.584 -0.134 0.000 1.087 51 A CA -0.095 51.850 52.037 -0.153 0.000 0.798 51 A CB 0.420 19.378 19.000 -0.071 0.000 1.033 51 A HN 0.084 nan 8.150 nan 0.000 0.488 52 K N 0.368 120.573 120.400 -0.326 0.000 2.328 52 K HA 0.399 4.719 4.320 -0.000 0.000 0.246 52 K C -0.834 175.736 176.600 -0.050 0.000 0.955 52 K CA -0.953 55.208 56.287 -0.211 0.000 0.817 52 K CB 1.919 34.203 32.500 -0.360 0.000 1.208 52 K HN 0.582 nan 8.250 nan 0.000 0.432 53 K N 2.167 122.548 120.400 -0.033 0.000 2.350 53 K HA 0.035 4.355 4.320 -0.000 0.000 0.279 53 K C -0.690 175.945 176.600 0.058 0.000 1.027 53 K CA 0.397 56.542 56.287 -0.236 0.000 0.969 53 K CB 0.399 32.734 32.500 -0.276 0.000 0.954 53 K HN 0.639 nan 8.250 nan 0.000 0.474 54 D N 0.558 120.999 120.400 0.069 0.000 2.798 54 D HA 0.112 4.752 4.640 -0.000 0.000 0.308 54 D C 0.204 176.555 176.300 0.085 0.000 1.187 54 D CA -0.577 53.509 54.000 0.143 0.000 1.033 54 D CB 0.189 41.123 40.800 0.224 0.000 1.445 54 D HN 0.426 nan 8.370 nan 0.000 0.550 55 D N -1.613 118.852 120.400 0.108 0.000 2.117 55 D HA -0.211 4.429 4.640 -0.000 0.000 0.197 55 D C 1.514 177.893 176.300 0.131 0.000 0.987 55 D CA 1.249 55.304 54.000 0.091 0.000 0.829 55 D CB -0.177 40.675 40.800 0.087 0.000 0.961 55 D HN 0.389 nan 8.370 nan 0.000 0.460 56 Y N -0.770 119.575 120.300 0.076 0.000 2.314 56 Y HA 0.168 4.718 4.550 -0.000 0.000 0.293 56 Y C 1.356 177.324 175.900 0.113 0.000 1.129 56 Y CA 1.628 59.791 58.100 0.105 0.000 1.201 56 Y CB 0.328 38.894 38.460 0.178 0.000 0.999 56 Y HN 0.092 nan 8.280 nan 0.000 0.541 57 G N -2.313 106.586 108.800 0.165 0.000 2.307 57 G HA2 0.039 3.999 3.960 -0.000 0.000 0.077 57 G HA3 0.039 3.999 3.960 -0.000 0.000 0.077 57 G C -1.595 173.288 174.900 -0.028 0.000 0.867 57 G CA -0.444 44.700 45.100 0.074 0.000 1.246 57 G HN 0.004 nan 8.290 nan 0.000 0.489 58 Y N 0.258 120.738 120.300 0.301 0.000 2.536 58 Y HA 0.728 5.278 4.550 -0.000 0.000 0.347 58 Y C -0.454 175.656 175.900 0.351 0.000 1.000 58 Y CA -0.779 57.476 58.100 0.258 0.000 1.051 58 Y CB 2.339 40.881 38.460 0.136 0.000 1.259 58 Y HN 0.754 nan 8.280 nan 0.000 0.468 59 Y N 0.912 121.348 120.300 0.227 0.000 2.553 59 Y HA 0.863 5.412 4.550 -0.000 0.000 0.347 59 Y C -2.331 173.562 175.900 -0.012 0.000 1.019 59 Y CA -1.611 56.482 58.100 -0.011 0.000 1.032 59 Y CB 1.718 39.972 38.460 -0.342 0.000 1.284 59 Y HN 0.511 nan 8.280 nan 0.000 0.466 60 L N 3.280 124.467 121.223 -0.060 0.000 2.505 60 L HA 0.509 4.848 4.340 -0.000 0.000 0.266 60 L C -1.932 174.869 176.870 -0.115 0.000 0.954 60 L CA -0.630 54.144 54.840 -0.110 0.000 0.852 60 L CB 2.014 44.072 42.059 -0.001 0.000 1.282 60 L HN 0.809 nan 8.230 nan 0.000 0.403 61 D N 3.842 124.142 120.400 -0.168 0.000 2.249 61 D HA 0.452 5.091 4.640 -0.000 0.000 0.246 61 D C -0.604 175.609 176.300 -0.145 0.000 1.114 61 D CA 0.135 53.985 54.000 -0.250 0.000 0.854 61 D CB 2.120 42.639 40.800 -0.469 0.000 1.132 61 D HN 0.244 nan 8.370 nan 0.000 0.461 62 V N 4.904 124.767 119.914 -0.085 0.000 2.357 62 V HA 0.276 4.396 4.120 -0.000 0.000 0.284 62 V C -2.186 173.932 176.094 0.039 0.000 1.018 62 V CA -1.866 60.421 62.300 -0.023 0.000 0.841 62 V CB 1.702 33.513 31.823 -0.019 0.000 0.991 62 V HN 0.333 nan 8.190 nan 0.000 0.437 63 P HA 0.176 nan 4.420 nan 0.000 0.264 63 P C -0.474 176.867 177.300 0.069 0.000 1.193 63 P CA 0.257 63.408 63.100 0.085 0.000 0.763 63 P CB 0.524 32.255 31.700 0.053 0.000 0.810 64 L N 1.972 123.248 121.223 0.089 0.000 2.358 64 L HA 0.615 4.955 4.340 -0.000 0.000 0.268 64 L C 0.843 177.756 176.870 0.071 0.000 1.032 64 L CA -1.324 53.555 54.840 0.065 0.000 0.805 64 L CB 0.944 43.036 42.059 0.054 0.000 1.253 64 L HN 0.331 nan 8.230 nan 0.000 0.452 65 A N 0.715 123.568 122.820 0.054 0.000 2.483 65 A HA 0.346 4.666 4.320 -0.000 0.000 0.238 65 A C 1.084 178.713 177.584 0.075 0.000 1.070 65 A CA 0.502 52.575 52.037 0.060 0.000 0.770 65 A CB 0.428 19.466 19.000 0.063 0.000 1.008 65 A HN 0.941 nan 8.150 nan 0.000 0.497 66 A N 1.469 124.338 122.820 0.082 0.000 1.969 66 A HA -0.066 4.254 4.320 -0.000 0.000 0.218 66 A C 1.937 179.565 177.584 0.074 0.000 1.169 66 A CA 1.772 53.872 52.037 0.104 0.000 0.635 66 A CB -0.162 18.885 19.000 0.077 0.000 0.810 66 A HN 0.796 nan 8.150 nan 0.000 0.445 67 K N -2.445 117.991 120.400 0.061 0.000 2.387 67 K HA 0.118 4.438 4.320 -0.000 0.000 0.197 67 K C -0.060 176.591 176.600 0.086 0.000 1.127 67 K CA 0.043 56.367 56.287 0.061 0.000 0.950 67 K CB 0.416 32.955 32.500 0.065 0.000 1.017 67 K HN 0.551 nan 8.250 nan 0.000 0.519 68 H N 0.947 119.998 119.070 -0.031 0.000 2.823 68 H HA 0.334 4.890 4.556 -0.000 0.000 0.332 68 H C -1.114 174.182 175.328 -0.053 0.000 0.980 68 H CA -0.419 55.607 56.048 -0.038 0.000 1.286 68 H CB 0.952 30.704 29.762 -0.017 0.000 1.541 68 H HN -0.103 nan 8.280 nan 0.000 0.521 69 R N 4.353 124.725 120.500 -0.213 0.000 2.443 69 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 69 R C 0.231 176.389 176.300 -0.236 0.000 1.425 69 R CA -0.058 55.937 56.100 -0.175 0.000 1.300 69 R CB 1.256 31.438 30.300 -0.196 0.000 1.129 69 R HN 0.716 nan 8.270 nan 0.000 0.577 70 Q N 0.167 119.847 119.800 -0.200 0.000 2.471 70 Q HA 0.192 4.532 4.340 -0.000 0.000 0.259 70 Q C -0.102 175.854 176.000 -0.074 0.000 0.850 70 Q CA 0.356 56.053 55.803 -0.177 0.000 0.981 70 Q CB 1.453 30.054 28.738 -0.229 0.000 1.180 70 Q HN 0.342 nan 8.270 nan 0.000 0.571 71 Q N 0.533 120.321 119.800 -0.020 0.000 2.320 71 Q HA 0.467 4.806 4.340 -0.000 0.000 0.272 71 Q C -1.673 174.323 176.000 -0.007 0.000 1.023 71 Q CA -0.338 55.463 55.803 -0.003 0.000 0.855 71 Q CB 3.306 32.058 28.738 0.023 0.000 1.367 71 Q HN -0.058 nan 8.270 nan 0.000 0.406 72 V N 1.323 121.220 119.914 -0.028 0.000 2.604 72 V HA 0.571 4.691 4.120 -0.000 0.000 0.305 72 V C -0.521 175.483 176.094 -0.150 0.000 1.043 72 V CA -0.421 61.839 62.300 -0.067 0.000 0.888 72 V CB 2.190 33.991 31.823 -0.038 0.000 0.995 72 V HN 0.739 nan 8.190 nan 0.000 0.429 73 S N 3.119 118.563 115.700 -0.426 0.000 2.568 73 S HA 0.912 5.382 4.470 -0.000 0.000 0.302 73 S C -1.274 172.754 174.600 -0.953 0.000 1.082 73 S CA -0.565 57.079 58.200 -0.928 0.000 1.009 73 S CB 1.774 63.927 63.200 -1.746 0.000 1.069 73 S HN 0.803 nan 8.310 nan 0.000 0.500 74 Y N 0.126 119.869 120.300 -0.928 0.000 2.689 74 Y HA 0.801 5.350 4.550 -0.000 0.000 0.333 74 Y C -1.851 174.062 175.900 0.022 0.000 1.208 74 Y CA -1.586 56.344 58.100 -0.284 0.000 1.055 74 Y CB 0.483 38.928 38.460 -0.026 0.000 1.304 74 Y HN 0.613 nan 8.280 nan 0.000 0.455 75 L N 0.021 121.480 121.223 0.394 0.000 2.568 75 L HA 0.783 5.122 4.340 -0.000 0.000 0.257 75 L C -1.737 175.351 176.870 0.363 0.000 1.024 75 L CA -1.399 53.586 54.840 0.242 0.000 0.854 75 L CB 2.052 44.276 42.059 0.275 0.000 1.460 75 L HN 0.716 nan 8.230 nan 0.000 0.409 76 I N 2.464 123.150 120.570 0.194 0.000 2.354 76 I HA 0.512 4.682 4.170 -0.000 0.000 0.292 76 I C -0.749 175.417 176.117 0.083 0.000 0.989 76 I CA -0.378 60.998 61.300 0.125 0.000 1.188 76 I CB 1.554 39.590 38.000 0.060 0.000 1.342 76 I HN 0.950 nan 8.210 nan 0.000 0.457 77 N N 4.626 123.352 118.700 0.044 0.000 2.653 77 N HA 0.529 5.269 4.740 -0.000 0.000 0.294 77 N C -1.186 174.270 175.510 -0.090 0.000 1.305 77 N CA -0.776 52.250 53.050 -0.040 0.000 0.827 77 N CB 0.857 39.220 38.487 -0.208 0.000 1.415 77 N HN 0.572 nan 8.380 nan 0.000 0.546 78 N N -2.371 116.251 118.700 -0.131 0.000 2.761 78 N HA 0.256 4.996 4.740 -0.000 0.000 0.283 78 N C 0.273 175.673 175.510 -0.183 0.000 1.377 78 N CA -0.763 52.210 53.050 -0.128 0.000 0.791 78 N CB 1.165 39.605 38.487 -0.079 0.000 1.540 78 N HN 0.742 nan 8.380 nan 0.000 0.539 79 K N -1.428 118.886 120.400 -0.143 0.000 2.147 79 K HA -0.017 4.303 4.320 -0.000 0.000 0.205 79 K C 1.290 177.806 176.600 -0.140 0.000 1.049 79 K CA 1.479 57.677 56.287 -0.149 0.000 0.936 79 K CB -0.490 31.951 32.500 -0.099 0.000 0.722 79 K HN 0.470 nan 8.250 nan 0.000 0.446 80 A N 1.131 123.891 122.820 -0.101 0.000 2.216 80 A HA 0.152 4.472 4.320 -0.000 0.000 0.214 80 A C 1.650 179.198 177.584 -0.060 0.000 1.160 80 A CA 0.815 52.812 52.037 -0.066 0.000 0.725 80 A CB -0.886 18.091 19.000 -0.038 0.000 0.784 80 A HN 0.699 nan 8.150 nan 0.000 0.472 81 G N -0.566 108.149 108.800 -0.141 0.000 2.147 81 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.244 81 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.244 81 G C -0.205 174.778 174.900 0.138 0.000 1.005 81 G CA 0.325 45.358 45.100 -0.112 0.000 0.713 81 G HN 0.678 nan 8.290 nan 0.000 0.515 82 E N 0.089 120.314 120.200 0.043 0.000 2.354 82 E HA 0.251 4.601 4.350 -0.000 0.000 0.269 82 E C 0.155 176.821 176.600 0.110 0.000 1.036 82 E CA -0.601 55.843 56.400 0.073 0.000 0.876 82 E CB 0.623 30.335 29.700 0.021 0.000 1.009 82 E HN 0.178 nan 8.360 nan 0.000 0.416 83 N N 3.713 122.479 118.700 0.111 0.000 2.558 83 N HA 0.067 4.807 4.740 -0.000 0.000 0.233 83 N C 0.234 175.758 175.510 0.023 0.000 1.038 83 N CA 0.031 53.136 53.050 0.092 0.000 0.934 83 N CB 0.366 38.873 38.487 0.033 0.000 1.175 83 N HN 0.497 nan 8.380 nan 0.000 0.512 84 L N 1.550 122.785 121.223 0.019 0.000 2.179 84 L HA -0.063 4.277 4.340 -0.000 0.000 0.208 84 L C 1.986 178.836 176.870 -0.033 0.000 1.096 84 L CA 0.910 55.755 54.840 0.008 0.000 0.779 84 L CB -0.212 41.863 42.059 0.025 0.000 0.922 84 L HN 0.519 nan 8.230 nan 0.000 0.443 85 S N -1.771 113.847 115.700 -0.138 0.000 2.503 85 S HA 0.114 4.584 4.470 -0.000 0.000 0.217 85 S C 0.377 174.722 174.600 -0.426 0.000 0.999 85 S CA -0.420 57.489 58.200 -0.485 0.000 0.914 85 S CB 0.146 62.870 63.200 -0.793 0.000 0.782 85 S HN 0.306 nan 8.310 nan 0.000 0.520 86 K N 0.436 120.709 120.400 -0.212 0.000 3.761 86 K HA -0.106 4.214 4.320 -0.000 0.000 0.608 86 K C -1.795 174.688 176.600 -0.195 0.000 2.573 86 K CA 0.495 56.690 56.287 -0.154 0.000 1.978 86 K CB -0.911 31.516 32.500 -0.122 0.000 2.706 86 K HN 0.251 nan 8.250 nan 0.000 0.171 87 D N 2.451 122.793 120.400 -0.096 0.000 2.455 87 D HA 0.053 4.693 4.640 -0.000 0.000 0.241 87 D C 0.095 176.150 176.300 -0.407 0.000 1.138 87 D CA 0.542 54.488 54.000 -0.090 0.000 0.877 87 D CB 0.564 41.454 40.800 0.150 0.000 1.187 87 D HN 0.154 nan 8.370 nan 0.000 0.451 88 Q N 1.558 120.869 119.800 -0.815 0.000 2.413 88 Q HA 0.493 4.833 4.340 -0.000 0.000 0.276 88 Q C -0.814 174.496 176.000 -1.150 0.000 1.099 88 Q CA -0.730 54.511 55.803 -0.937 0.000 0.814 88 Q CB 2.057 30.183 28.738 -1.020 0.000 1.379 88 Q HN 0.509 nan 8.270 nan 0.000 0.436 89 H N -0.062 118.894 119.070 -0.190 0.000 2.759 89 H HA 0.600 5.155 4.556 -0.000 0.000 0.354 89 H C -0.710 174.613 175.328 -0.008 0.000 1.074 89 H CA -0.368 55.608 56.048 -0.120 0.000 1.226 89 H CB 1.718 31.433 29.762 -0.077 0.000 1.648 89 H HN 0.343 nan 8.280 nan 0.000 0.529 90 I N 1.883 122.511 120.570 0.098 0.000 2.436 90 I HA 0.267 4.437 4.170 -0.000 0.000 0.289 90 I C -0.260 175.876 176.117 0.031 0.000 1.010 90 I CA -0.533 60.811 61.300 0.074 0.000 1.098 90 I CB 1.928 39.967 38.000 0.065 0.000 1.266 90 I HN 0.499 nan 8.210 nan 0.000 0.434 91 S N 6.697 122.408 115.700 0.019 0.000 2.489 91 S HA 0.483 4.953 4.470 -0.000 0.000 0.277 91 S C -0.167 174.408 174.600 -0.042 0.000 1.230 91 S CA -0.568 57.626 58.200 -0.009 0.000 1.053 91 S CB 0.523 63.722 63.200 -0.002 0.000 0.955 91 S HN 0.330 nan 8.310 nan 0.000 0.488 92 L N 4.748 125.924 121.223 -0.077 0.000 2.260 92 L HA 0.288 4.627 4.340 -0.000 0.000 0.289 92 L C 1.181 177.953 176.870 -0.164 0.000 1.057 92 L CA -0.371 54.386 54.840 -0.138 0.000 0.811 92 L CB 0.500 42.464 42.059 -0.158 0.000 1.184 92 L HN 0.686 nan 8.230 nan 0.000 0.429 93 L N 1.720 122.823 121.223 -0.201 0.000 2.191 93 L HA -0.058 4.282 4.340 -0.000 0.000 0.212 93 L C 1.119 177.866 176.870 -0.204 0.000 1.103 93 L CA 1.202 55.943 54.840 -0.165 0.000 0.769 93 L CB -0.305 41.674 42.059 -0.134 0.000 0.908 93 L HN 0.733 nan 8.230 nan 0.000 0.438 94 T N -3.204 111.155 114.554 -0.324 0.000 2.853 94 T HA 0.330 4.680 4.350 -0.000 0.000 0.311 94 T C -2.348 172.175 174.700 -0.295 0.000 1.307 94 T CA -1.351 60.586 62.100 -0.271 0.000 1.019 94 T CB 1.827 70.543 68.868 -0.254 0.000 1.264 94 T HN -0.322 nan 8.240 nan 0.000 0.497 95 P HA 0.096 nan 4.420 nan 0.000 0.228 95 P C 0.146 177.281 177.300 -0.275 0.000 1.151 95 P CA 0.775 63.718 63.100 -0.262 0.000 0.770 95 P CB 0.126 31.677 31.700 -0.249 0.000 0.786 99 E N 0.153 120.380 120.200 0.045 0.000 2.354 99 E HA 0.604 4.953 4.350 -0.000 0.000 0.283 99 E C -2.198 174.333 176.600 -0.114 0.000 0.938 99 E CA -0.780 55.549 56.400 -0.119 0.000 0.777 99 E CB 2.691 32.320 29.700 -0.119 0.000 1.222 99 E HN 0.005 nan 8.360 nan 0.000 0.423 100 V N 4.272 123.977 119.914 -0.347 0.000 3.087 100 V HA 0.618 4.738 4.120 -0.000 0.000 0.306 100 V C -1.672 174.213 176.094 -0.348 0.000 1.187 100 V CA -0.497 61.717 62.300 -0.144 0.000 0.999 100 V CB 1.874 33.635 31.823 -0.103 0.000 1.049 100 V HN 0.697 nan 8.190 nan 0.000 0.431 101 W N 6.132 127.380 121.300 -0.086 0.000 2.471 101 W HA 0.614 5.274 4.660 -0.000 0.000 0.318 101 W C -0.850 175.686 176.519 0.029 0.000 1.034 101 W CA -0.551 56.696 57.345 -0.165 0.000 1.224 101 W CB 1.903 31.103 29.460 -0.433 0.000 1.335 101 W HN 0.411 nan 8.180 nan 0.000 0.452 102 I N 3.897 124.578 120.570 0.185 0.000 2.355 102 I HA 0.044 4.214 4.170 -0.000 0.000 0.288 102 I C 0.362 176.679 176.117 0.333 0.000 0.999 102 I CA -0.423 60.994 61.300 0.195 0.000 1.163 102 I CB 1.011 38.978 38.000 -0.055 0.000 1.316 102 I HN 0.329 nan 8.210 nan 0.000 0.454 103 D N 5.488 126.094 120.400 0.344 0.000 2.478 103 D HA 0.023 4.663 4.640 -0.000 0.000 0.274 103 D C 1.124 177.423 176.300 -0.002 0.000 1.234 103 D CA -0.426 53.728 54.000 0.256 0.000 1.069 103 D CB 0.460 41.455 40.800 0.325 0.000 1.113 103 D HN 0.570 nan 8.370 nan 0.000 0.571 104 E N 0.053 120.226 120.200 -0.046 0.000 2.265 104 E HA -0.235 4.115 4.350 -0.000 0.000 0.196 104 E C 0.174 176.651 176.600 -0.205 0.000 0.996 104 E CA 1.009 57.323 56.400 -0.143 0.000 0.832 104 E CB -0.837 28.820 29.700 -0.072 0.000 0.756 104 E HN 0.595 nan 8.360 nan 0.000 0.491 105 N N -0.227 118.378 118.700 -0.158 0.000 2.276 105 N HA 0.074 4.814 4.740 -0.000 0.000 0.212 105 N C -0.806 174.590 175.510 -0.190 0.000 1.127 105 N CA -0.147 52.779 53.050 -0.207 0.000 0.834 105 N CB -0.126 38.157 38.487 -0.341 0.000 1.014 105 N HN 0.030 nan 8.380 nan 0.000 0.491 106 Y N -0.805 119.486 120.300 -0.016 0.000 4.324 106 Y HA -0.316 4.234 4.550 -0.000 0.000 0.224 106 Y C -0.351 175.598 175.900 0.082 0.000 1.113 106 Y CA 0.294 58.450 58.100 0.093 0.000 1.887 106 Y CB -2.994 35.526 38.460 0.102 0.000 1.602 106 Y HN 0.425 nan 8.280 nan 0.000 0.654 107 H N -0.390 118.792 119.070 0.187 0.000 2.646 107 H HA 0.598 5.154 4.556 -0.000 0.000 0.325 107 H C 0.495 175.767 175.328 -0.092 0.000 1.075 107 H CA -0.180 55.892 56.048 0.039 0.000 1.421 107 H CB 0.925 30.693 29.762 0.010 0.000 1.461 107 H HN 0.375 nan 8.280 nan 0.000 0.525 108 A N 3.510 126.292 122.820 -0.064 0.000 2.304 108 A HA 0.425 4.745 4.320 -0.000 0.000 0.301 108 A C -0.839 176.486 177.584 -0.431 0.000 1.132 108 A CA -0.535 51.439 52.037 -0.105 0.000 0.819 108 A CB 0.322 19.333 19.000 0.019 0.000 1.094 108 A HN 0.849 nan 8.150 nan 0.000 0.492 109 H N 0.130 119.226 119.070 0.043 0.000 2.806 109 H HA 0.559 5.115 4.556 -0.000 0.000 0.367 109 H C 0.528 175.849 175.328 -0.011 0.000 1.136 109 H CA 0.013 56.001 56.048 -0.099 0.000 1.178 109 H CB 2.095 31.705 29.762 -0.253 0.000 1.718 109 H HN 0.667 nan 8.280 nan 0.000 0.540 110 A N 2.125 124.945 122.820 -0.001 0.000 2.251 110 A HA 0.165 4.485 4.320 -0.000 0.000 0.209 110 A C -0.473 177.245 177.584 0.223 0.000 1.187 110 A CA 0.537 52.680 52.037 0.178 0.000 0.823 110 A CB -0.636 18.481 19.000 0.195 0.000 0.846 110 A HN 0.578 nan 8.150 nan 0.000 0.486 111 Y N -3.760 116.566 120.300 0.043 0.000 2.670 111 Y HA 0.633 5.183 4.550 -0.000 0.000 0.334 111 Y C -0.356 174.906 175.900 -1.063 0.000 1.185 111 Y CA -2.030 55.758 58.100 -0.520 0.000 1.053 111 Y CB 0.521 38.811 38.460 -0.284 0.000 1.298 111 Y HN -0.045 nan 8.280 nan 0.000 0.459 112 R N 2.443 122.030 120.500 -1.521 0.000 2.351 112 R HA 0.351 4.691 4.340 -0.000 0.000 0.318 112 R C -2.662 173.355 176.300 -0.471 0.000 1.055 112 R CA -1.421 53.826 56.100 -1.421 0.000 0.968 112 R CB 0.247 29.823 30.300 -1.208 0.000 0.974 112 R HN 0.455 nan 8.270 nan 0.000 0.439 113 P HA -0.003 nan 4.420 nan 0.000 0.268 113 P C -0.618 176.617 177.300 -0.108 0.000 1.205 113 P CA 0.208 63.186 63.100 -0.204 0.000 0.771 113 P CB 0.650 32.116 31.700 -0.390 0.000 0.858 114 L N 2.074 123.260 121.223 -0.060 0.000 2.397 114 L HA 0.446 4.786 4.340 -0.000 0.000 0.266 114 L C 0.942 177.799 176.870 -0.023 0.000 1.040 114 L CA -1.349 53.444 54.840 -0.078 0.000 0.800 114 L CB 0.400 42.377 42.059 -0.135 0.000 1.324 114 L HN 0.184 nan 8.230 nan 0.000 0.469 115 K N 1.276 121.662 120.400 -0.023 0.000 2.414 115 K HA 0.047 4.366 4.320 -0.000 0.000 0.272 115 K C -0.130 176.558 176.600 0.148 0.000 0.993 115 K CA 0.214 56.532 56.287 0.053 0.000 0.964 115 K CB 0.414 32.943 32.500 0.048 0.000 0.925 115 K HN 0.477 nan 8.250 nan 0.000 0.487 116 E N -0.216 120.052 120.200 0.114 0.000 2.437 116 E HA -0.016 4.334 4.350 -0.000 0.000 0.263 116 E C 0.732 177.391 176.600 0.098 0.000 1.030 116 E CA 1.093 57.549 56.400 0.093 0.000 0.934 116 E CB 0.259 29.993 29.700 0.057 0.000 0.943 116 E HN 0.773 nan 8.360 nan 0.000 0.444 117 G N 2.589 111.397 108.800 0.014 0.000 2.159 117 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.256 117 G C -0.572 174.131 174.900 -0.329 0.000 0.977 117 G CA 0.319 45.333 45.100 -0.143 0.000 0.652 117 G HN 0.480 nan 8.290 nan 0.000 0.531 118 Y N -1.507 118.772 120.300 -0.036 0.000 2.499 118 Y HA 0.731 5.280 4.550 -0.000 0.000 0.347 118 Y C -0.041 175.814 175.900 -0.075 0.000 0.987 118 Y CA -1.206 56.856 58.100 -0.063 0.000 1.044 118 Y CB 2.064 40.477 38.460 -0.079 0.000 1.245 118 Y HN 0.205 nan 8.280 nan 0.000 0.461 119 L N 3.439 124.691 121.223 0.048 0.000 2.325 119 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 119 L C -0.569 176.204 176.870 -0.162 0.000 1.004 119 L CA -0.688 54.106 54.840 -0.076 0.000 0.823 119 L CB 1.271 43.263 42.059 -0.111 0.000 1.236 119 L HN 0.659 nan 8.230 nan 0.000 0.415 120 R N 5.273 125.617 120.500 -0.260 0.000 2.265 120 R HA 0.520 4.860 4.340 -0.000 0.000 0.314 120 R C -1.077 174.939 176.300 -0.473 0.000 1.053 120 R CA -0.314 55.588 56.100 -0.331 0.000 0.931 120 R CB 0.483 30.535 30.300 -0.414 0.000 1.024 120 R HN 0.731 nan 8.270 nan 0.000 0.457 121 I N 5.007 125.329 120.570 -0.415 0.000 2.307 121 I HA 0.188 4.358 4.170 -0.000 0.000 0.289 121 I C -0.275 175.660 176.117 -0.303 0.000 1.021 121 I CA -0.559 60.437 61.300 -0.508 0.000 1.224 121 I CB 1.254 38.872 38.000 -0.636 0.000 1.376 121 I HN 0.552 nan 8.210 nan 0.000 0.470 122 N N 6.240 124.727 118.700 -0.355 0.000 2.438 122 N HA 0.256 4.996 4.740 -0.000 0.000 0.282 122 N C -1.296 174.262 175.510 0.081 0.000 1.037 122 N CA -0.406 52.569 53.050 -0.125 0.000 0.942 122 N CB 2.260 40.621 38.487 -0.211 0.000 1.136 122 N HN 0.429 nan 8.380 nan 0.000 0.481 123 Y N 2.351 122.677 120.300 0.043 0.000 2.338 123 Y HA 0.239 4.789 4.550 -0.000 0.000 0.333 123 Y C -0.876 175.180 175.900 0.259 0.000 0.968 123 Y CA -0.711 57.477 58.100 0.146 0.000 1.123 123 Y CB 0.668 39.203 38.460 0.127 0.000 1.165 123 Y HN 0.487 nan 8.280 nan 0.000 0.452 124 H N 6.205 125.043 119.070 -0.387 0.000 2.524 124 H HA 0.456 5.012 4.556 -0.000 0.000 0.353 124 H C -1.316 173.736 175.328 -0.460 0.000 1.136 124 H CA -0.559 55.385 56.048 -0.173 0.000 1.193 124 H CB 1.495 31.292 29.762 0.059 0.000 1.558 124 H HN 0.894 nan 8.280 nan 0.000 0.515 125 N N 2.367 120.709 118.700 -0.597 0.000 2.629 125 N HA 0.052 4.792 4.740 -0.000 0.000 0.279 125 N C 0.427 175.680 175.510 -0.429 0.000 1.344 125 N CA -0.669 52.130 53.050 -0.417 0.000 0.789 125 N CB 0.939 39.269 38.487 -0.261 0.000 1.508 125 N HN 0.377 nan 8.380 nan 0.000 0.516 126 Q N -0.154 119.523 119.800 -0.206 0.000 2.119 126 Q HA -0.062 4.278 4.340 -0.000 0.000 0.201 126 Q C 1.569 177.469 176.000 -0.167 0.000 0.972 126 Q CA 2.146 57.878 55.803 -0.120 0.000 0.847 126 Q CB -0.652 28.044 28.738 -0.070 0.000 0.903 126 Q HN 0.855 nan 8.270 nan 0.000 0.433 127 S N -0.932 114.618 115.700 -0.250 0.000 2.461 127 S HA 0.065 4.535 4.470 -0.000 0.000 0.228 127 S C 1.569 176.044 174.600 -0.208 0.000 1.005 127 S CA 0.874 58.886 58.200 -0.313 0.000 0.942 127 S CB -0.202 62.692 63.200 -0.510 0.000 0.776 127 S HN 0.480 nan 8.310 nan 0.000 0.514 128 G N 1.122 109.741 108.800 -0.302 0.000 2.168 128 G HA2 -0.254 3.705 3.960 -0.000 0.000 0.257 128 G HA3 -0.254 3.705 3.960 -0.000 0.000 0.257 128 G C -0.105 174.659 174.900 -0.227 0.000 0.997 128 G CA 0.520 45.479 45.100 -0.236 0.000 0.708 128 G HN 0.774 nan 8.290 nan 0.000 0.520 129 H N -1.110 117.610 119.070 -0.584 0.000 2.556 129 H HA 0.443 4.999 4.556 -0.000 0.000 0.310 129 H C 0.008 175.026 175.328 -0.517 0.000 1.057 129 H CA -0.603 55.222 56.048 -0.371 0.000 1.264 129 H CB 0.769 30.409 29.762 -0.203 0.000 1.404 129 H HN 0.290 nan 8.280 nan 0.000 0.462 130 Y N 0.097 120.452 120.300 0.091 0.000 2.557 130 Y HA 0.052 4.602 4.550 -0.000 0.000 0.247 130 Y C 0.318 176.238 175.900 0.034 0.000 1.164 130 Y CA -0.690 57.458 58.100 0.081 0.000 1.218 130 Y CB 0.473 38.977 38.460 0.073 0.000 1.210 130 Y HN 0.544 nan 8.280 nan 0.000 0.529 131 D N 1.202 121.664 120.400 0.104 0.000 2.488 131 D HA -0.040 4.600 4.640 -0.000 0.000 0.238 131 D C 0.417 176.743 176.300 0.042 0.000 1.138 131 D CA 0.866 54.895 54.000 0.049 0.000 0.873 131 D CB 0.156 40.958 40.800 0.004 0.000 1.183 131 D HN 0.408 nan 8.370 nan 0.000 0.458 132 N N -0.512 118.202 118.700 0.025 0.000 2.800 132 N HA -0.207 4.533 4.740 -0.000 0.000 0.250 132 N C -0.551 174.961 175.510 0.004 0.000 1.078 132 N CA 0.216 53.269 53.050 0.005 0.000 0.804 132 N CB -1.030 37.453 38.487 -0.006 0.000 1.135 132 N HN 0.359 nan 8.380 nan 0.000 0.565 133 L N 0.205 121.450 121.223 0.038 0.000 2.357 133 L HA 0.787 5.127 4.340 -0.000 0.000 0.273 133 L C 0.581 177.457 176.870 0.010 0.000 1.080 133 L CA -0.565 54.290 54.840 0.026 0.000 0.803 133 L CB 1.341 43.456 42.059 0.093 0.000 1.174 133 L HN 0.168 nan 8.230 nan 0.000 0.443 134 A N 2.216 125.025 122.820 -0.018 0.000 2.566 134 A HA 0.803 5.123 4.320 -0.000 0.000 0.292 134 A C -1.273 176.331 177.584 0.034 0.000 1.112 134 A CA -0.497 51.542 52.037 0.003 0.000 0.707 134 A CB 1.959 20.959 19.000 -0.001 0.000 1.302 134 A HN 0.327 nan 8.150 nan 0.000 0.409 135 V N 1.187 121.145 119.914 0.073 0.000 2.384 135 V HA 0.335 4.455 4.120 -0.000 0.000 0.287 135 V C -0.517 175.728 176.094 0.250 0.000 1.020 135 V CA -0.525 61.863 62.300 0.148 0.000 0.850 135 V CB 1.410 33.270 31.823 0.060 0.000 0.987 135 V HN 0.815 nan 8.190 nan 0.000 0.436 136 W N 5.389 126.788 121.300 0.166 0.000 2.351 136 W HA 0.559 5.219 4.660 -0.000 0.000 0.311 136 W C -0.124 176.619 176.519 0.372 0.000 1.168 136 W CA -0.266 57.234 57.345 0.258 0.000 1.200 136 W CB 1.810 31.479 29.460 0.349 0.000 1.221 136 W HN 0.701 nan 8.180 nan 0.000 0.519 137 T N 3.876 118.359 114.554 -0.118 0.000 2.893 137 T HA 0.785 5.135 4.350 -0.000 0.000 0.291 137 T C -0.867 173.861 174.700 0.048 0.000 1.028 137 T CA -0.560 61.556 62.100 0.026 0.000 0.995 137 T CB 2.204 71.038 68.868 -0.058 0.000 1.051 137 T HN 0.504 nan 8.240 nan 0.000 0.470 138 F N -1.080 118.853 119.950 -0.028 0.000 3.052 138 F HA 0.754 5.281 4.527 -0.000 0.000 0.323 138 F C -0.058 175.771 175.800 0.048 0.000 1.178 138 F CA -1.539 56.454 58.000 -0.012 0.000 0.892 138 F CB 0.698 39.726 39.000 0.046 0.000 1.416 138 F HN 0.910 nan 8.300 nan 0.000 0.488 139 K N -0.882 119.635 120.400 0.195 0.000 2.311 139 K HA -0.191 4.129 4.320 -0.000 0.000 0.220 139 K C -0.741 175.875 176.600 0.027 0.000 1.535 139 K CA 1.315 57.650 56.287 0.079 0.000 0.473 139 K CB -1.507 30.991 32.500 -0.003 0.000 0.750 139 K HN 0.767 nan 8.250 nan 0.000 0.752 140 D N 2.132 122.531 120.400 -0.002 0.000 2.870 140 D HA 0.177 4.817 4.640 -0.000 0.000 0.241 140 D C -0.105 176.180 176.300 -0.026 0.000 1.234 140 D CA 0.224 54.220 54.000 -0.006 0.000 0.844 140 D CB -0.496 40.301 40.800 -0.005 0.000 1.051 140 D HN 0.371 nan 8.370 nan 0.000 0.469 141 V N -2.560 117.335 119.914 -0.032 0.000 2.743 141 V HA 0.275 4.395 4.120 -0.000 0.000 0.301 141 V C 1.379 177.441 176.094 -0.052 0.000 1.057 141 V CA -0.794 61.474 62.300 -0.053 0.000 1.006 141 V CB 2.153 33.939 31.823 -0.061 0.000 1.024 141 V HN -0.181 nan 8.190 nan 0.000 0.473 142 K N 1.142 121.499 120.400 -0.072 0.000 2.057 142 K HA 0.014 4.333 4.320 -0.000 0.000 0.207 142 K C 0.352 176.922 176.600 -0.049 0.000 1.049 142 K CA 1.709 57.959 56.287 -0.063 0.000 0.931 142 K CB -0.093 32.357 32.500 -0.083 0.000 0.714 142 K HN 0.865 nan 8.250 nan 0.000 0.440 143 T N 2.642 117.162 114.554 -0.056 0.000 3.068 143 T HA 0.255 4.604 4.350 -0.000 0.000 0.364 143 T C -2.682 171.971 174.700 -0.080 0.000 1.161 143 T CA -1.419 60.648 62.100 -0.055 0.000 1.155 143 T CB 1.629 70.467 68.868 -0.049 0.000 1.060 143 T HN -0.107 nan 8.240 nan 0.000 0.513 144 P HA 0.122 nan 4.420 nan 0.000 0.266 144 P C 0.616 177.774 177.300 -0.237 0.000 1.195 144 P CA -0.116 62.902 63.100 -0.136 0.000 0.768 144 P CB 0.213 31.871 31.700 -0.071 0.000 0.838 145 T N -0.056 114.226 114.554 -0.453 0.000 2.855 145 T HA 0.399 4.749 4.350 -0.000 0.000 0.314 145 T C 0.363 174.723 174.700 -0.566 0.000 1.077 145 T CA -0.402 61.358 62.100 -0.566 0.000 1.095 145 T CB -0.069 68.333 68.868 -0.777 0.000 0.987 145 T HN 0.569 nan 8.240 nan 0.000 0.546 146 T N -2.174 112.284 114.554 -0.160 0.000 2.887 146 T HA 0.514 4.864 4.350 -0.000 0.000 0.292 146 T C -1.019 173.913 174.700 0.387 0.000 1.087 146 T CA -0.887 61.313 62.100 0.166 0.000 1.009 146 T CB 1.274 70.197 68.868 0.093 0.000 1.203 146 T HN 0.698 nan 8.240 nan 0.000 0.518 147 D N 0.233 120.866 120.400 0.387 0.000 2.746 147 D HA -0.145 4.495 4.640 -0.000 0.000 0.241 147 D C -0.261 176.250 176.300 0.352 0.000 1.140 147 D CA 0.393 54.574 54.000 0.302 0.000 0.707 147 D CB -0.761 40.145 40.800 0.177 0.000 1.034 147 D HN 0.683 nan 8.370 nan 0.000 0.423 148 W N 2.490 123.885 121.300 0.157 0.000 2.484 148 W HA -0.001 4.658 4.660 -0.000 0.000 0.337 148 W C -1.492 174.985 176.519 -0.069 0.000 1.214 148 W CA -0.213 57.052 57.345 -0.133 0.000 1.296 148 W CB 0.244 29.462 29.460 -0.404 0.000 1.174 148 W HN 0.172 nan 8.180 nan 0.000 0.564 149 P HA 0.033 nan 4.420 nan 0.000 0.254 149 P C -0.208 176.912 177.300 -0.300 0.000 1.620 149 P CA -0.018 62.499 63.100 -0.971 0.000 1.050 149 P CB -0.159 30.897 31.700 -1.074 0.000 1.539 150 N N 1.327 120.018 118.700 -0.016 0.000 3.059 150 N HA 0.040 4.780 4.740 -0.000 0.000 0.321 150 N C 1.009 176.614 175.510 0.159 0.000 1.224 150 N CA 0.418 53.511 53.050 0.072 0.000 1.197 150 N CB 0.297 38.844 38.487 0.100 0.000 1.453 150 N HN 0.302 nan 8.380 nan 0.000 0.544 151 G N -0.137 108.762 108.800 0.165 0.000 2.509 151 G HA2 0.398 4.358 3.960 -0.000 0.000 0.269 151 G HA3 0.398 4.358 3.960 -0.000 0.000 0.269 151 G C 0.216 175.155 174.900 0.065 0.000 1.416 151 G CA -0.633 44.575 45.100 0.179 0.000 1.052 151 G HN 0.333 nan 8.290 nan 0.000 0.542 152 L N 1.152 122.398 121.223 0.038 0.000 2.360 152 L HA 0.189 4.529 4.340 -0.000 0.000 0.276 152 L C -0.298 176.575 176.870 0.006 0.000 1.121 152 L CA -0.710 54.134 54.840 0.006 0.000 0.845 152 L CB 0.394 42.441 42.059 -0.020 0.000 1.143 152 L HN 0.310 nan 8.230 nan 0.000 0.452 153 D N 3.242 123.643 120.400 0.002 0.000 2.399 153 D HA 0.125 4.765 4.640 -0.000 0.000 0.241 153 D C 0.428 176.721 176.300 -0.012 0.000 1.133 153 D CA 0.177 54.176 54.000 -0.001 0.000 0.890 153 D CB 1.440 42.237 40.800 -0.006 0.000 1.201 153 D HN 0.403 nan 8.370 nan 0.000 0.432 154 L N 1.782 122.998 121.223 -0.013 0.000 3.036 154 L HA 0.024 4.364 4.340 -0.000 0.000 0.237 154 L C 1.652 178.475 176.870 -0.079 0.000 1.319 154 L CA -0.124 54.686 54.840 -0.049 0.000 1.112 154 L CB -0.173 41.892 42.059 0.009 0.000 1.480 154 L HN 0.314 nan 8.230 nan 0.000 0.506 155 S N -2.600 113.050 115.700 -0.083 0.000 2.461 155 S HA -0.015 4.454 4.470 -0.000 0.000 0.228 155 S C 0.892 175.318 174.600 -0.289 0.000 1.005 155 S CA 0.164 58.270 58.200 -0.156 0.000 0.942 155 S CB -0.247 62.842 63.200 -0.185 0.000 0.776 155 S HN 0.423 nan 8.310 nan 0.000 0.514 156 H N 1.848 120.672 119.070 -0.410 0.000 2.646 156 H HA 0.426 4.982 4.556 -0.000 0.000 0.325 156 H C -0.360 174.589 175.328 -0.632 0.000 1.075 156 H CA -0.084 55.593 56.048 -0.618 0.000 1.421 156 H CB 0.659 29.761 29.762 -1.100 0.000 1.461 156 H HN 0.281 nan 8.280 nan 0.000 0.525 157 K N 2.079 122.325 120.400 -0.258 0.000 2.292 157 K HA 0.441 4.761 4.320 -0.000 0.000 0.257 157 K C 0.115 176.755 176.600 0.068 0.000 0.940 157 K CA -0.624 55.593 56.287 -0.116 0.000 0.811 157 K CB 2.545 34.993 32.500 -0.085 0.000 1.120 157 K HN 0.738 nan 8.250 nan 0.000 0.428 158 G N 0.246 109.121 108.800 0.125 0.000 3.257 158 G HA2 0.138 4.098 3.960 -0.000 0.000 0.205 158 G HA3 0.138 4.098 3.960 -0.000 0.000 0.205 158 G C 0.172 174.915 174.900 -0.263 0.000 1.234 158 G CA -0.326 44.722 45.100 -0.085 0.000 0.918 158 G HN 0.615 nan 8.290 nan 0.000 0.602 159 H N -0.950 117.920 119.070 -0.333 0.000 2.547 159 H HA 0.088 4.644 4.556 -0.000 0.000 0.272 159 H C 0.048 175.064 175.328 -0.521 0.000 0.989 159 H CA 0.867 56.573 56.048 -0.569 0.000 1.214 159 H CB 0.432 29.594 29.762 -0.999 0.000 1.389 159 H HN 0.387 nan 8.280 nan 0.000 0.577 160 Y N -0.426 119.965 120.300 0.152 0.000 2.696 160 Y HA 0.443 4.993 4.550 -0.000 0.000 0.255 160 Y C 1.293 177.330 175.900 0.228 0.000 1.103 160 Y CA -0.078 58.110 58.100 0.147 0.000 1.126 160 Y CB 0.762 39.334 38.460 0.187 0.000 1.197 160 Y HN 0.259 nan 8.280 nan 0.000 0.574 161 G N 0.855 109.852 108.800 0.329 0.000 2.500 161 G HA2 0.170 4.130 3.960 -0.000 0.000 0.209 161 G HA3 0.170 4.130 3.960 -0.000 0.000 0.209 161 G C -0.356 174.468 174.900 -0.125 0.000 1.283 161 G CA -0.632 44.570 45.100 0.171 0.000 0.960 161 G HN 0.594 nan 8.290 nan 0.000 0.528 162 A N -0.536 121.925 122.820 -0.598 0.000 2.313 162 A HA 0.909 5.229 4.320 -0.000 0.000 0.261 162 A C -0.169 177.352 177.584 -0.106 0.000 1.090 162 A CA 1.077 52.814 52.037 -0.500 0.000 0.807 162 A CB 0.525 19.044 19.000 -0.802 0.000 1.055 162 A HN 2.319 nan 8.150 nan 0.000 0.492 163 Y N -2.654 117.549 120.300 -0.162 0.000 2.656 163 Y HA 0.682 5.232 4.550 -0.000 0.000 0.334 163 Y C -1.259 174.547 175.900 -0.157 0.000 1.179 163 Y CA -1.373 56.631 58.100 -0.159 0.000 1.050 163 Y CB 0.866 39.213 38.460 -0.189 0.000 1.308 163 Y HN 0.780 nan 8.280 nan 0.000 0.456 164 V N 1.777 121.682 119.914 -0.015 0.000 2.925 164 V HA 0.515 4.635 4.120 -0.000 0.000 0.311 164 V C -1.663 174.400 176.094 -0.051 0.000 1.104 164 V CA -0.589 61.651 62.300 -0.100 0.000 0.954 164 V CB 2.104 33.855 31.823 -0.119 0.000 1.022 164 V HN 0.902 nan 8.190 nan 0.000 0.427 165 D N 4.044 124.398 120.400 -0.078 0.000 2.280 165 D HA 0.459 5.099 4.640 -0.000 0.000 0.236 165 D C -0.673 175.641 176.300 0.023 0.000 1.082 165 D CA 0.107 54.072 54.000 -0.059 0.000 0.834 165 D CB 1.979 42.697 40.800 -0.136 0.000 1.100 165 D HN 0.313 nan 8.370 nan 0.000 0.486 166 V N 4.801 124.743 119.914 0.046 0.000 2.357 166 V HA 0.283 4.403 4.120 -0.000 0.000 0.284 166 V C -2.222 173.885 176.094 0.021 0.000 1.018 166 V CA -1.849 60.457 62.300 0.010 0.000 0.841 166 V CB 1.643 33.411 31.823 -0.092 0.000 0.991 166 V HN 0.299 nan 8.190 nan 0.000 0.437 167 P HA 0.237 nan 4.420 nan 0.000 0.271 167 P C -0.602 176.557 177.300 -0.236 0.000 1.220 167 P CA 0.128 63.018 63.100 -0.350 0.000 0.768 167 P CB 0.506 32.040 31.700 -0.275 0.000 0.848 168 L N 3.216 124.279 121.223 -0.268 0.000 2.334 168 L HA 0.396 4.736 4.340 -0.000 0.000 0.275 168 L C 0.916 177.704 176.870 -0.137 0.000 1.036 168 L CA -1.033 53.716 54.840 -0.152 0.000 0.807 168 L CB 0.879 42.874 42.059 -0.108 0.000 1.231 168 L HN 0.241 nan 8.230 nan 0.000 0.438 169 K N 1.710 122.059 120.400 -0.086 0.000 2.469 169 K HA 0.015 4.335 4.320 -0.000 0.000 0.274 169 K C 0.099 176.663 176.600 -0.060 0.000 0.983 169 K CA -0.028 56.220 56.287 -0.066 0.000 0.974 169 K CB 0.439 32.915 32.500 -0.040 0.000 0.913 169 K HN 0.590 nan 8.250 nan 0.000 0.493 170 E N 0.858 121.026 120.200 -0.054 0.000 2.373 170 E HA 0.095 4.445 4.350 -0.000 0.000 0.267 170 E C 0.478 177.063 176.600 -0.025 0.000 1.032 170 E CA 0.005 56.380 56.400 -0.041 0.000 0.889 170 E CB 0.504 30.183 29.700 -0.035 0.000 0.984 170 E HN 0.742 nan 8.360 nan 0.000 0.425 171 G N 2.076 110.865 108.800 -0.018 0.000 2.153 171 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.252 171 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.252 171 G C 0.439 175.333 174.900 -0.010 0.000 0.994 171 G CA 0.023 45.117 45.100 -0.010 0.000 0.698 171 G HN 1.035 nan 8.290 nan 0.000 0.521 172 A N -0.692 122.120 122.820 -0.013 0.000 2.565 172 A HA 0.495 4.815 4.320 -0.000 0.000 0.237 172 A C 1.058 178.639 177.584 -0.004 0.000 1.053 172 A CA 1.401 53.433 52.037 -0.009 0.000 0.755 172 A CB 0.031 19.025 19.000 -0.010 0.000 0.980 172 A HN 0.621 nan 8.150 nan 0.000 0.506 173 N N 0.265 118.962 118.700 -0.006 0.000 2.510 173 N HA 0.107 4.847 4.740 -0.000 0.000 0.186 173 N C -0.414 175.082 175.510 -0.023 0.000 1.051 173 N CA 0.397 53.438 53.050 -0.015 0.000 0.877 173 N CB 0.353 38.833 38.487 -0.013 0.000 1.183 173 N HN 0.811 nan 8.380 nan 0.000 0.443 174 E N 0.467 120.663 120.200 -0.007 0.000 2.321 174 E HA 0.356 4.706 4.350 -0.000 0.000 0.278 174 E C -1.546 175.061 176.600 0.011 0.000 0.902 174 E CA -0.434 55.965 56.400 -0.003 0.000 0.758 174 E CB 2.970 32.665 29.700 -0.007 0.000 1.213 174 E HN 0.017 nan 8.360 nan 0.000 0.426 175 I N 0.968 121.568 120.570 0.051 0.000 2.530 175 I HA 0.640 4.810 4.170 -0.000 0.000 0.297 175 I C -0.489 175.604 176.117 -0.040 0.000 1.011 175 I CA -0.481 60.830 61.300 0.018 0.000 1.107 175 I CB 1.498 39.559 38.000 0.100 0.000 1.285 175 I HN 0.620 nan 8.210 nan 0.000 0.436 176 G N 6.145 114.711 108.800 -0.391 0.000 2.416 176 G HA2 0.700 4.660 3.960 -0.000 0.000 0.329 176 G HA3 0.700 4.660 3.960 -0.000 0.000 0.329 176 G C -1.375 173.178 174.900 -0.577 0.000 1.173 176 G CA -0.481 44.112 45.100 -0.845 0.000 0.929 176 G HN 0.665 nan 8.290 nan 0.000 0.475 177 F N -0.184 119.656 119.950 -0.183 0.000 2.741 177 F HA 0.827 5.354 4.527 -0.000 0.000 0.313 177 F C -1.817 174.277 175.800 0.491 0.000 1.153 177 F CA -1.557 56.562 58.000 0.198 0.000 0.931 177 F CB 1.860 40.920 39.000 0.101 0.000 1.335 177 F HN 0.575 nan 8.300 nan 0.000 0.460 178 L N 2.570 124.214 121.223 0.702 0.000 2.505 178 L HA 0.551 4.891 4.340 -0.000 0.000 0.259 178 L C -1.635 175.513 176.870 0.463 0.000 0.952 178 L CA -1.043 54.116 54.840 0.532 0.000 0.840 178 L CB 2.117 44.443 42.059 0.444 0.000 1.358 178 L HN 0.613 nan 8.230 nan 0.000 0.409 179 I N 4.760 125.537 120.570 0.345 0.000 2.342 179 I HA 0.365 4.535 4.170 -0.000 0.000 0.291 179 I C -0.107 176.020 176.117 0.017 0.000 1.010 179 I CA -0.233 61.119 61.300 0.087 0.000 1.308 179 I CB 1.090 38.966 38.000 -0.206 0.000 1.400 179 I HN 0.436 nan 8.210 nan 0.000 0.488 180 L N 4.996 126.197 121.223 -0.036 0.000 2.334 180 L HA 0.483 4.823 4.340 -0.000 0.000 0.273 180 L C -0.204 176.604 176.870 -0.103 0.000 1.013 180 L CA -0.755 54.018 54.840 -0.110 0.000 0.816 180 L CB 2.087 43.993 42.059 -0.255 0.000 1.278 180 L HN 0.424 nan 8.230 nan 0.000 0.431 181 D N 1.565 121.907 120.400 -0.097 0.000 2.460 181 D HA 0.171 4.811 4.640 -0.000 0.000 0.232 181 D C 0.429 176.673 176.300 -0.093 0.000 1.079 181 D CA -0.342 53.618 54.000 -0.067 0.000 0.864 181 D CB 1.192 41.973 40.800 -0.032 0.000 1.048 181 D HN 0.406 nan 8.370 nan 0.000 0.523 182 K N 0.919 121.261 120.400 -0.096 0.000 2.504 182 K HA -0.049 4.271 4.320 -0.000 0.000 0.195 182 K C 1.615 178.174 176.600 -0.068 0.000 1.036 182 K CA 0.411 56.632 56.287 -0.110 0.000 0.984 182 K CB 0.200 32.642 32.500 -0.098 0.000 0.788 182 K HN 0.313 nan 8.250 nan 0.000 0.488 183 S N 0.247 115.920 115.700 -0.045 0.000 2.522 183 S HA 0.025 4.495 4.470 -0.000 0.000 0.227 183 S C 0.715 175.299 174.600 -0.026 0.000 0.986 183 S CA 0.161 58.345 58.200 -0.028 0.000 0.929 183 S CB 0.120 63.311 63.200 -0.015 0.000 0.769 183 S HN -0.001 nan 8.310 nan 0.000 0.529 184 K N 1.865 122.245 120.400 -0.033 0.000 2.177 184 K HA 0.501 4.821 4.320 -0.000 0.000 0.238 184 K C 0.197 176.784 176.600 -0.021 0.000 1.015 184 K CA -0.180 56.093 56.287 -0.022 0.000 0.922 184 K CB 1.010 33.500 32.500 -0.017 0.000 1.127 184 K HN 0.420 nan 8.250 nan 0.000 0.469 185 T N -3.364 111.188 114.554 -0.004 0.000 2.916 185 T HA 0.661 5.010 4.350 -0.000 0.000 0.292 185 T C 0.564 175.281 174.700 0.027 0.000 1.055 185 T CA -0.027 62.079 62.100 0.011 0.000 1.009 185 T CB 1.811 70.684 68.868 0.009 0.000 1.118 185 T HN 0.800 nan 8.240 nan 0.000 0.497 186 G N 1.847 110.676 108.800 0.049 0.000 2.569 186 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.259 186 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.259 186 G C 0.292 175.231 174.900 0.064 0.000 1.263 186 G CA 0.515 45.643 45.100 0.047 0.000 0.928 186 G HN 0.779 nan 8.290 nan 0.000 0.572 187 D N 0.551 120.971 120.400 0.034 0.000 2.218 187 D HA 0.096 4.736 4.640 -0.000 0.000 0.204 187 D C 2.670 178.996 176.300 0.042 0.000 0.976 187 D CA 1.917 55.937 54.000 0.033 0.000 0.853 187 D CB -0.661 40.141 40.800 0.004 0.000 0.939 187 D HN 0.907 nan 8.370 nan 0.000 0.481 188 A N 0.364 123.201 122.820 0.029 0.000 2.178 188 A HA -0.094 4.226 4.320 -0.000 0.000 0.218 188 A C 2.200 179.794 177.584 0.017 0.000 1.157 188 A CA 0.385 52.435 52.037 0.020 0.000 0.689 188 A CB -0.679 18.328 19.000 0.010 0.000 0.787 188 A HN 0.219 nan 8.150 nan 0.000 0.465 189 I N -0.262 120.324 120.570 0.026 0.000 2.335 189 I HA -0.202 3.968 4.170 -0.000 0.000 0.251 189 I C 0.555 176.662 176.117 -0.016 0.000 1.129 189 I CA 0.951 62.238 61.300 -0.023 0.000 1.402 189 I CB -0.131 37.839 38.000 -0.050 0.000 1.069 189 I HN 0.195 nan 8.210 nan 0.000 0.424 190 K N 0.994 121.433 120.400 0.063 0.000 2.378 190 K HA 0.105 4.425 4.320 -0.000 0.000 0.288 190 K C 1.065 177.686 176.600 0.035 0.000 1.057 190 K CA -0.307 56.020 56.287 0.066 0.000 0.971 190 K CB 1.705 34.259 32.500 0.090 0.000 0.975 190 K HN -0.048 nan 8.250 nan 0.000 0.475 191 V N 2.400 122.333 119.914 0.031 0.000 2.392 191 V HA -0.269 3.850 4.120 -0.000 0.000 0.249 191 V C 0.726 176.856 176.094 0.060 0.000 1.059 191 V CA 1.582 63.910 62.300 0.046 0.000 1.051 191 V CB -0.671 31.179 31.823 0.045 0.000 0.658 191 V HN 0.859 nan 8.190 nan 0.000 0.455 192 Q N -1.792 118.036 119.800 0.046 0.000 2.501 192 Q HA 0.445 4.785 4.340 -0.000 0.000 0.288 192 Q C -2.691 173.288 176.000 -0.035 0.000 1.051 192 Q CA -1.687 54.123 55.803 0.012 0.000 0.788 192 Q CB 0.912 29.667 28.738 0.028 0.000 1.469 192 Q HN -0.044 nan 8.270 nan 0.000 0.416 193 P HA 0.075 nan 4.420 nan 0.000 0.240 193 P C -0.624 176.624 177.300 -0.087 0.000 1.190 193 P CA 0.577 63.647 63.100 -0.050 0.000 0.781 193 P CB 0.394 32.071 31.700 -0.038 0.000 0.931 194 K N 1.480 121.789 120.400 -0.151 0.000 2.211 194 K HA 0.212 4.532 4.320 -0.000 0.000 0.275 194 K C -0.198 176.234 176.600 -0.280 0.000 1.024 194 K CA -0.575 55.607 56.287 -0.175 0.000 0.887 194 K CB 0.596 32.991 32.500 -0.174 0.000 1.084 194 K HN -0.032 nan 8.250 nan 0.000 0.463 195 D N 1.821 122.140 120.400 -0.135 0.000 2.472 195 D HA -0.046 4.593 4.640 -0.000 0.000 0.237 195 D C -0.091 176.055 176.300 -0.256 0.000 1.141 195 D CA 0.536 54.492 54.000 -0.074 0.000 0.875 195 D CB 0.242 41.165 40.800 0.204 0.000 1.192 195 D HN 0.209 nan 8.370 nan 0.000 0.450 196 Y N 0.979 121.116 120.300 -0.271 0.000 2.319 196 Y HA 0.310 4.860 4.550 -0.000 0.000 0.328 196 Y C 0.656 176.298 175.900 -0.429 0.000 1.133 196 Y CA -0.382 57.400 58.100 -0.529 0.000 1.265 196 Y CB 0.704 38.360 38.460 -1.340 0.000 1.218 196 Y HN 0.180 nan 8.280 nan 0.000 0.508 197 L N 5.002 126.212 121.223 -0.023 0.000 2.385 197 L HA 0.615 4.955 4.340 -0.000 0.000 0.273 197 L C -1.946 175.047 176.870 0.205 0.000 0.990 197 L CA -0.821 54.047 54.840 0.047 0.000 0.821 197 L CB 1.352 43.429 42.059 0.029 0.000 1.279 197 L HN 0.625 nan 8.230 nan 0.000 0.412 198 F N 4.254 124.243 119.950 0.065 0.000 2.539 198 F HA 0.463 4.989 4.527 -0.000 0.000 0.318 198 F C -0.079 175.753 175.800 0.054 0.000 1.135 198 F CA -0.502 57.549 58.000 0.085 0.000 0.915 198 F CB 1.813 40.906 39.000 0.155 0.000 1.176 198 F HN 0.459 nan 8.300 nan 0.000 0.440 199 K N 3.081 123.116 120.400 -0.609 0.000 2.438 199 K HA 0.183 4.503 4.320 -0.000 0.000 0.206 199 K C -0.217 176.075 176.600 -0.512 0.000 1.081 199 K CA 0.018 56.064 56.287 -0.402 0.000 1.053 199 K CB 0.818 33.187 32.500 -0.218 0.000 0.908 199 K HN 0.396 nan 8.250 nan 0.000 0.556 200 E N 1.684 121.260 120.200 -1.041 0.000 2.462 200 E HA 0.116 4.466 4.350 -0.000 0.000 0.255 200 E C 0.703 177.270 176.600 -0.055 0.000 1.311 200 E CA 0.026 56.153 56.400 -0.455 0.000 1.629 200 E CB 0.223 29.755 29.700 -0.279 0.000 1.510 200 E HN 0.263 nan 8.360 nan 0.000 0.438 201 L N -0.020 121.196 121.223 -0.011 0.000 2.478 201 L HA -0.068 4.272 4.340 -0.000 0.000 0.223 201 L C 1.273 178.218 176.870 0.125 0.000 1.140 201 L CA 0.473 55.413 54.840 0.167 0.000 0.842 201 L CB 0.094 42.219 42.059 0.109 0.000 0.953 201 L HN -0.016 nan 8.230 nan 0.000 0.452 202 D N 0.210 120.652 120.400 0.069 0.000 2.149 202 D HA -0.116 4.523 4.640 -0.000 0.000 0.201 202 D C 1.505 177.831 176.300 0.044 0.000 0.972 202 D CA 1.169 55.197 54.000 0.048 0.000 0.835 202 D CB -0.138 40.674 40.800 0.020 0.000 0.966 202 D HN 0.429 nan 8.370 nan 0.000 0.476 203 N N -0.726 118.000 118.700 0.044 0.000 2.353 203 N HA -0.019 4.720 4.740 -0.000 0.000 0.185 203 N C -0.145 175.207 175.510 -0.264 0.000 1.098 203 N CA 0.243 53.226 53.050 -0.111 0.000 0.872 203 N CB 0.543 38.929 38.487 -0.168 0.000 0.970 203 N HN 0.112 nan 8.380 nan 0.000 0.467 204 H N -0.532 118.692 119.070 0.256 0.000 2.934 204 H HA 0.117 4.673 4.556 -0.000 0.000 0.340 204 H C 0.280 175.753 175.328 0.242 0.000 1.008 204 H CA -0.253 56.004 56.048 0.348 0.000 1.317 204 H CB 1.813 31.863 29.762 0.481 0.000 1.670 204 H HN 0.054 nan 8.280 nan 0.000 0.516 205 T N -0.393 114.348 114.554 0.311 0.000 3.060 205 T HA 0.183 4.533 4.350 -0.000 0.000 0.249 205 T C 0.467 175.092 174.700 -0.126 0.000 1.079 205 T CA 0.078 62.247 62.100 0.114 0.000 1.013 205 T CB 0.750 69.674 68.868 0.093 0.000 0.975 205 T HN 0.448 nan 8.240 nan 0.000 0.518 206 Q N 1.101 120.696 119.800 -0.342 0.000 2.372 206 Q HA 0.652 4.992 4.340 -0.000 0.000 0.273 206 Q C -1.184 174.259 176.000 -0.929 0.000 1.078 206 Q CA -1.108 54.173 55.803 -0.870 0.000 0.806 206 Q CB 3.221 31.098 28.738 -1.434 0.000 1.332 206 Q HN 0.321 nan 8.270 nan 0.000 0.435 207 V N -1.584 117.679 119.914 -1.085 0.000 3.074 207 V HA 0.786 4.906 4.120 -0.000 0.000 0.314 207 V C -1.310 174.108 176.094 -1.126 0.000 1.117 207 V CA -0.834 60.891 62.300 -0.959 0.000 1.014 207 V CB 1.760 33.050 31.823 -0.889 0.000 1.057 207 V HN 0.654 nan 8.190 nan 0.000 0.438 208 F N 1.914 121.724 119.950 -0.233 0.000 2.579 208 F HA 0.786 5.312 4.527 -0.000 0.000 0.325 208 F C -0.094 175.835 175.800 0.214 0.000 1.162 208 F CA -0.767 57.189 58.000 -0.074 0.000 0.946 208 F CB 2.163 40.990 39.000 -0.288 0.000 1.211 208 F HN 0.663 nan 8.300 nan 0.000 0.447 209 V N 0.607 120.731 119.914 0.351 0.000 3.001 209 V HA 0.903 5.023 4.120 -0.000 0.000 0.314 209 V C -1.103 175.199 176.094 0.347 0.000 1.099 209 V CA -1.167 61.340 62.300 0.344 0.000 0.989 209 V CB 2.175 33.990 31.823 -0.014 0.000 1.040 209 V HN 0.799 nan 8.190 nan 0.000 0.434 210 K N 0.088 120.642 120.400 0.258 0.000 2.546 210 K HA 0.562 4.882 4.320 -0.000 0.000 0.264 210 K C -0.841 175.838 176.600 0.132 0.000 0.937 210 K CA -0.564 55.711 56.287 -0.020 0.000 0.833 210 K CB 2.122 34.414 32.500 -0.345 0.000 1.378 210 K HN 0.713 nan 8.250 nan 0.000 0.432 211 D N 0.735 121.152 120.400 0.029 0.000 3.608 211 D HA -0.270 4.370 4.640 -0.000 0.000 0.152 211 D C 0.598 177.081 176.300 0.304 0.000 0.971 211 D CA 2.726 56.812 54.000 0.143 0.000 1.072 211 D CB -1.171 39.655 40.800 0.044 0.000 0.507 211 D HN 0.895 nan 8.370 nan 0.000 0.520 212 T N -1.680 112.996 114.554 0.202 0.000 3.215 212 T HA 0.221 4.571 4.350 -0.000 0.000 0.271 212 T C -0.120 174.692 174.700 0.187 0.000 1.012 212 T CA -0.129 62.086 62.100 0.192 0.000 0.899 212 T CB 0.229 69.167 68.868 0.116 0.000 1.089 212 T HN 0.305 nan 8.240 nan 0.000 0.552 213 D N 3.194 123.740 120.400 0.242 0.000 2.317 213 D HA 0.191 4.831 4.640 -0.000 0.000 0.252 213 D C -1.332 175.165 176.300 0.328 0.000 1.174 213 D CA -2.341 51.806 54.000 0.245 0.000 0.866 213 D CB 1.948 42.905 40.800 0.262 0.000 1.127 213 D HN 0.071 nan 8.370 nan 0.000 0.467 214 P HA -0.005 nan 4.420 nan 0.000 0.245 214 P C -0.279 177.149 177.300 0.213 0.000 1.212 214 P CA 0.248 63.403 63.100 0.092 0.000 0.774 214 P CB 0.315 31.995 31.700 -0.033 0.000 0.999 215 K N 0.278 120.796 120.400 0.196 0.000 2.205 215 K HA 0.361 4.681 4.320 -0.000 0.000 0.279 215 K C -0.236 176.344 176.600 -0.033 0.000 1.027 215 K CA -0.727 55.532 56.287 -0.048 0.000 0.932 215 K CB 1.530 33.777 32.500 -0.422 0.000 1.032 215 K HN -0.210 nan 8.250 nan 0.000 0.466 216 V N 4.459 124.360 119.914 -0.022 0.000 2.406 216 V HA 0.166 4.286 4.120 -0.000 0.000 0.272 216 V C -0.653 175.394 176.094 -0.079 0.000 1.043 216 V CA -0.529 61.780 62.300 0.016 0.000 0.915 216 V CB -0.250 31.668 31.823 0.157 0.000 0.988 216 V HN 0.534 nan 8.190 nan 0.000 0.466 217 Y N 3.237 123.626 120.300 0.148 0.000 2.420 217 Y HA 0.341 4.890 4.550 -0.000 0.000 0.334 217 Y C 1.130 177.070 175.900 0.067 0.000 1.094 217 Y CA -0.951 57.231 58.100 0.136 0.000 1.126 217 Y CB 1.158 39.723 38.460 0.174 0.000 1.217 217 Y HN 0.712 nan 8.280 nan 0.000 0.462 218 N N 0.682 119.493 118.700 0.185 0.000 2.268 218 N HA 0.014 4.754 4.740 -0.000 0.000 0.204 218 N C -1.101 174.512 175.510 0.171 0.000 1.124 218 N CA -0.170 52.885 53.050 0.010 0.000 0.838 218 N CB -0.163 38.157 38.487 -0.278 0.000 0.994 218 N HN 0.735 nan 8.380 nan 0.000 0.489 219 N N -1.320 117.389 118.700 0.015 0.000 2.484 219 N HA 0.226 4.966 4.740 -0.000 0.000 0.269 219 N C -2.902 171.806 175.510 -1.337 0.000 1.237 219 N CA -1.167 51.625 53.050 -0.429 0.000 0.838 219 N CB 2.196 40.645 38.487 -0.062 0.000 1.593 219 N HN -0.241 nan 8.380 nan 0.000 0.485 220 P HA 0.013 nan 4.420 nan 0.000 0.242 220 P C 0.139 176.468 177.300 -1.618 0.000 1.197 220 P CA 0.741 62.566 63.100 -2.125 0.000 0.765 220 P CB -0.203 30.257 31.700 -2.067 0.000 0.936 221 Y N -2.025 117.801 120.300 -0.790 0.000 2.466 221 Y HA 0.147 4.696 4.550 -0.000 0.000 0.272 221 Y C 0.436 176.109 175.900 -0.379 0.000 1.169 221 Y CA -0.284 57.549 58.100 -0.444 0.000 1.285 221 Y CB -1.054 37.262 38.460 -0.241 0.000 1.078 221 Y HN -0.202 nan 8.280 nan 0.000 0.523 222 Y N -1.179 118.902 120.300 -0.365 0.000 3.305 222 Y HA -0.223 4.327 4.550 -0.000 0.000 0.212 222 Y C -0.332 175.358 175.900 -0.351 0.000 1.248 222 Y CA -0.655 56.980 58.100 -0.775 0.000 1.359 222 Y CB -2.337 35.556 38.460 -0.944 0.000 1.407 222 Y HN -0.038 nan 8.280 nan 0.000 0.572 223 I N 2.031 122.640 120.570 0.065 0.000 2.312 223 I HA 0.393 4.563 4.170 -0.000 0.000 0.291 223 I C 0.379 176.684 176.117 0.313 0.000 1.031 223 I CA 0.049 61.453 61.300 0.172 0.000 1.293 223 I CB 0.975 39.034 38.000 0.098 0.000 1.403 223 I HN 0.351 nan 8.210 nan 0.000 0.484 224 D N 0.000 120.607 120.400 0.344 0.000 6.856 224 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 224 D CA 0.000 54.155 54.000 0.259 0.000 0.868 224 D CB 0.000 40.909 40.800 0.181 0.000 0.688 224 D HN 0.000 nan 8.370 nan 0.000 0.683