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 2dd8_1_H DATA FIRST_RESID 2 DATA SEQUENCE VQLQQSGAEV KKPGSSVKVS cKASGGTFSS YTISWVRQAP GQGLEWMGGI DATA SEQUENCE PILGIANYAQ KFQGRVTITT DESTSTAYME LRSEDTAVYY cARDTVMGMD DATA SEQUENCE VWGQGTTVTV SSASTKGPSV FPLAPSSKST SGGTSALGcL VKDYFPEPVT DATA SEQUENCE VSWNSGALTS GVHTFPAVLQ SSGLYSLSSV VTVPSSSLGT QTYIcNVNHK DATA SEQUENCE PSNTKVDKKV EPKSC 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.090 176.094 -0.006 0.000 1.182 2 V CA 0.000 62.299 62.300 -0.002 0.000 1.235 2 V CB 0.000 31.807 31.823 -0.027 0.000 1.184 3 Q N 0.305 120.099 119.800 -0.009 0.000 3.238 3 Q HA -0.110 4.229 4.340 -0.002 0.000 0.025 3 Q C -1.339 174.662 176.000 0.001 0.000 1.711 3 Q CA 0.701 56.505 55.803 0.001 0.000 0.239 3 Q CB -0.345 28.395 28.738 0.003 0.000 0.585 3 Q HN 0.558 nan 8.270 nan 0.000 0.322 4 L N 2.115 123.347 121.223 0.015 0.000 2.385 4 L HA 0.444 4.783 4.340 -0.002 0.000 0.273 4 L C -0.479 176.405 176.870 0.024 0.000 0.990 4 L CA -0.661 54.189 54.840 0.017 0.000 0.821 4 L CB 1.947 44.011 42.059 0.009 0.000 1.279 4 L HN 0.535 nan 8.230 nan 0.000 0.412 5 Q N 3.011 122.820 119.800 0.014 0.000 2.307 5 Q HA 0.486 4.825 4.340 -0.002 0.000 0.262 5 Q C -1.089 174.927 176.000 0.027 0.000 0.961 5 Q CA -0.485 55.329 55.803 0.018 0.000 0.882 5 Q CB 2.593 31.332 28.738 0.002 0.000 1.264 5 Q HN 0.480 nan 8.270 nan 0.000 0.446 6 Q N 0.556 120.380 119.800 0.041 0.000 2.297 6 Q HA 0.495 4.834 4.340 -0.002 0.000 0.269 6 Q C -0.501 175.527 176.000 0.047 0.000 1.051 6 Q CA -0.760 55.080 55.803 0.062 0.000 0.869 6 Q CB 1.940 30.732 28.738 0.090 0.000 1.346 6 Q HN 0.755 nan 8.270 nan 0.000 0.457 7 S N -0.477 115.257 115.700 0.056 0.000 2.603 7 S HA 0.491 4.960 4.470 -0.002 0.000 0.268 7 S C 0.510 175.118 174.600 0.013 0.000 1.317 7 S CA -0.602 57.616 58.200 0.030 0.000 1.012 7 S CB 0.825 64.045 63.200 0.033 0.000 0.926 7 S HN 0.725 nan 8.310 nan 0.000 0.539 8 G N 0.218 109.014 108.800 -0.007 0.000 2.732 8 G HA2 0.444 4.403 3.960 -0.002 0.000 0.244 8 G HA3 0.444 4.403 3.960 -0.002 0.000 0.244 8 G C 0.328 175.203 174.900 -0.043 0.000 1.226 8 G CA -0.353 44.730 45.100 -0.029 0.000 0.860 8 G HN 1.266 nan 8.290 nan 0.000 0.583 9 A N 0.162 122.944 122.820 -0.064 0.000 2.483 9 A HA 0.483 4.802 4.320 -0.002 0.000 0.238 9 A C 0.490 178.019 177.584 -0.091 0.000 1.070 9 A CA 0.200 52.191 52.037 -0.077 0.000 0.770 9 A CB 0.223 19.163 19.000 -0.101 0.000 1.008 9 A HN 0.650 nan 8.150 nan 0.000 0.497 10 E N -0.010 120.142 120.200 -0.080 0.000 2.369 10 E HA 0.564 4.913 4.350 -0.002 0.000 0.270 10 E C -1.498 175.063 176.600 -0.065 0.000 0.909 10 E CA -0.787 55.567 56.400 -0.078 0.000 0.775 10 E CB 2.120 31.774 29.700 -0.077 0.000 1.270 10 E HN 0.527 nan 8.360 nan 0.000 0.445 11 V N 1.340 121.227 119.914 -0.045 0.000 2.638 11 V HA 0.554 4.673 4.120 -0.002 0.000 0.306 11 V C -1.625 174.477 176.094 0.013 0.000 1.052 11 V CA -0.487 61.810 62.300 -0.005 0.000 0.885 11 V CB 1.625 33.459 31.823 0.018 0.000 0.999 11 V HN 0.469 nan 8.190 nan 0.000 0.424 12 K N 4.467 124.885 120.400 0.030 0.000 2.502 12 K HA 0.581 4.900 4.320 -0.002 0.000 0.257 12 K C -1.213 175.414 176.600 0.046 0.000 0.938 12 K CA -0.902 55.399 56.287 0.023 0.000 0.819 12 K CB 2.198 34.694 32.500 -0.008 0.000 1.333 12 K HN 0.577 nan 8.250 nan 0.000 0.434 13 K N 1.597 122.019 120.400 0.036 0.000 2.237 13 K HA 0.338 4.657 4.320 -0.002 0.000 0.270 13 K C -2.391 174.226 176.600 0.029 0.000 1.015 13 K CA -2.249 54.061 56.287 0.039 0.000 0.949 13 K CB -0.058 32.459 32.500 0.028 0.000 0.976 13 K HN 0.249 nan 8.250 nan 0.000 0.472 14 P HA -0.038 nan 4.420 nan 0.000 0.266 14 P C 0.774 178.083 177.300 0.014 0.000 1.193 14 P CA 0.946 64.062 63.100 0.027 0.000 0.770 14 P CB 0.432 32.150 31.700 0.030 0.000 0.836 15 G N 1.044 109.850 108.800 0.009 0.000 2.284 15 G HA2 -0.269 3.690 3.960 -0.002 0.000 0.247 15 G HA3 -0.269 3.690 3.960 -0.002 0.000 0.247 15 G C 0.655 175.550 174.900 -0.009 0.000 1.012 15 G CA 0.500 45.600 45.100 -0.000 0.000 0.618 15 G HN 0.769 nan 8.290 nan 0.000 0.521 16 S N -0.013 115.681 115.700 -0.009 0.000 2.546 16 S HA 0.797 5.266 4.470 -0.002 0.000 0.265 16 S C 0.474 175.054 174.600 -0.033 0.000 1.190 16 S CA 0.785 58.974 58.200 -0.019 0.000 1.014 16 S CB 1.424 64.614 63.200 -0.016 0.000 1.087 16 S HN 1.998 nan 8.310 nan 0.000 0.525 17 S N -1.478 114.194 115.700 -0.047 0.000 2.627 17 S HA 0.798 5.267 4.470 -0.002 0.000 0.283 17 S C -0.917 173.629 174.600 -0.089 0.000 1.127 17 S CA -0.628 57.529 58.200 -0.071 0.000 0.863 17 S CB 1.241 64.396 63.200 -0.075 0.000 1.121 17 S HN 1.464 nan 8.310 nan 0.000 0.479 18 V N 0.102 119.937 119.914 -0.132 0.000 3.078 18 V HA 0.838 4.957 4.120 -0.002 0.000 0.311 18 V C -1.771 174.208 176.094 -0.191 0.000 1.138 18 V CA -0.737 61.468 62.300 -0.157 0.000 1.007 18 V CB 2.154 33.855 31.823 -0.204 0.000 1.045 18 V HN 1.132 nan 8.190 nan 0.000 0.432 19 K N 3.880 124.185 120.400 -0.159 0.000 2.637 19 K HA 0.677 4.996 4.320 -0.002 0.000 0.248 19 K C -1.806 174.737 176.600 -0.096 0.000 0.971 19 K CA -0.455 55.749 56.287 -0.139 0.000 0.858 19 K CB 1.957 34.420 32.500 -0.061 0.000 1.170 19 K HN 0.602 nan 8.250 nan 0.000 0.443 20 V N 2.558 122.355 119.914 -0.196 0.000 2.617 20 V HA 0.451 4.570 4.120 -0.002 0.000 0.298 20 V C 0.033 176.138 176.094 0.018 0.000 1.048 20 V CA -0.569 61.667 62.300 -0.107 0.000 0.964 20 V CB 1.630 33.340 31.823 -0.188 0.000 1.004 20 V HN 0.906 nan 8.190 nan 0.000 0.466 21 S N 2.340 118.086 115.700 0.077 0.000 2.568 21 S HA 0.692 5.161 4.470 -0.002 0.000 0.302 21 S C -0.798 173.863 174.600 0.101 0.000 1.082 21 S CA -0.717 57.442 58.200 -0.068 0.000 1.009 21 S CB 1.740 64.793 63.200 -0.246 0.000 1.069 21 S HN 0.943 nan 8.310 nan 0.000 0.500 22 c N 2.563 121.188 118.600 0.042 0.000 2.446 22 c HA 0.709 5.278 4.570 -0.002 0.000 0.329 22 c C -1.342 172.825 174.090 0.128 0.000 1.166 22 c CA -0.478 55.890 56.329 0.066 0.000 1.341 22 c CB 0.076 42.549 42.510 -0.061 0.000 1.970 22 c HN 1.040 nan 8.230 nan 0.000 0.452 23 K N 4.835 125.269 120.400 0.056 0.000 2.376 23 K HA 0.709 5.028 4.320 -0.002 0.000 0.257 23 K C -0.241 176.291 176.600 -0.114 0.000 0.939 23 K CA -0.241 56.028 56.287 -0.031 0.000 0.809 23 K CB 1.899 34.366 32.500 -0.054 0.000 1.121 23 K HN 0.786 nan 8.250 nan 0.000 0.425 24 A N 1.413 124.005 122.820 -0.380 0.000 2.477 24 A HA 0.041 4.360 4.320 -0.002 0.000 0.246 24 A C 1.263 178.742 177.584 -0.174 0.000 1.078 24 A CA -0.109 51.748 52.037 -0.300 0.000 0.770 24 A CB 0.661 19.328 19.000 -0.556 0.000 1.011 24 A HN 0.817 nan 8.150 nan 0.000 0.494 25 S N 1.925 117.574 115.700 -0.085 0.000 2.507 25 S HA -0.030 4.439 4.470 -0.002 0.000 0.235 25 S C 1.618 176.180 174.600 -0.063 0.000 0.988 25 S CA 1.647 59.812 58.200 -0.058 0.000 0.944 25 S CB -0.323 62.861 63.200 -0.028 0.000 0.762 25 S HN 1.034 nan 8.310 nan 0.000 0.526 26 G N -0.653 108.099 108.800 -0.080 0.000 2.539 26 G HA2 0.413 4.372 3.960 -0.002 0.000 0.215 26 G HA3 0.413 4.372 3.960 -0.002 0.000 0.215 26 G C 1.060 175.900 174.900 -0.100 0.000 1.141 26 G CA 0.428 45.487 45.100 -0.070 0.000 0.806 26 G HN 1.067 nan 8.290 nan 0.000 0.533 27 G N -1.133 107.570 108.800 -0.161 0.000 2.316 27 G HA2 -0.039 3.920 3.960 -0.002 0.000 0.203 27 G HA3 -0.039 3.920 3.960 -0.002 0.000 0.203 27 G C 0.396 175.157 174.900 -0.233 0.000 0.999 27 G CA 0.689 45.692 45.100 -0.161 0.000 0.649 27 G HN 1.504 nan 8.290 nan 0.000 0.489 28 T N -2.306 112.074 114.554 -0.290 0.000 2.843 28 T HA 0.665 5.014 4.350 -0.002 0.000 0.302 28 T C 0.133 174.553 174.700 -0.466 0.000 1.232 28 T CA -0.469 61.430 62.100 -0.335 0.000 1.009 28 T CB 1.477 70.249 68.868 -0.161 0.000 1.254 28 T HN 0.264 nan 8.240 nan 0.000 0.504 29 F N 1.228 121.036 119.950 -0.238 0.000 2.765 29 F HA 0.355 4.881 4.527 -0.002 0.000 0.302 29 F C 1.903 177.077 175.800 -1.043 0.000 1.111 29 F CA 0.019 57.658 58.000 -0.601 0.000 1.359 29 F CB -0.771 37.996 39.000 -0.388 0.000 1.097 29 F HN 0.841 nan 8.300 nan 0.000 0.577 30 S N -0.133 115.341 115.700 -0.378 0.000 4.054 30 S HA -0.303 4.166 4.470 -0.002 0.000 0.618 30 S C 1.150 175.597 174.600 -0.255 0.000 2.026 30 S CA 1.389 59.421 58.200 -0.280 0.000 4.205 30 S CB -1.367 61.694 63.200 -0.233 0.000 0.233 30 S HN 0.283 nan 8.310 nan 0.000 0.612 31 S N 1.727 117.306 115.700 -0.201 0.000 2.588 31 S HA 0.433 4.902 4.470 -0.002 0.000 0.245 31 S C -0.227 174.365 174.600 -0.014 0.000 1.021 31 S CA -0.219 57.928 58.200 -0.088 0.000 1.006 31 S CB -0.164 63.024 63.200 -0.021 0.000 0.830 31 S HN 0.535 nan 8.310 nan 0.000 0.468 32 Y N -0.440 119.884 120.300 0.039 0.000 2.618 32 Y HA 0.841 5.390 4.550 -0.002 0.000 0.326 32 Y C -0.026 175.867 175.900 -0.013 0.000 1.168 32 Y CA -1.457 56.651 58.100 0.013 0.000 1.269 32 Y CB -0.230 38.239 38.460 0.016 0.000 1.388 32 Y HN -0.204 nan 8.280 nan 0.000 0.528 33 T N 2.951 117.681 114.554 0.294 0.000 2.823 33 T HA 0.508 4.857 4.350 -0.002 0.000 0.279 33 T C -0.660 174.071 174.700 0.053 0.000 0.998 33 T CA -0.493 61.674 62.100 0.111 0.000 0.994 33 T CB 0.944 69.835 68.868 0.038 0.000 0.960 33 T HN 0.399 nan 8.240 nan 0.000 0.448 34 I N 2.307 122.832 120.570 -0.076 0.000 2.392 34 I HA 0.475 4.644 4.170 -0.002 0.000 0.295 34 I C 0.625 176.616 176.117 -0.211 0.000 0.985 34 I CA -0.328 60.841 61.300 -0.219 0.000 1.221 34 I CB 1.633 39.374 38.000 -0.432 0.000 1.366 34 I HN 0.548 nan 8.210 nan 0.000 0.467 35 S N 4.587 120.121 115.700 -0.277 0.000 2.648 35 S HA 0.637 5.106 4.470 -0.002 0.000 0.305 35 S C -1.616 172.758 174.600 -0.377 0.000 1.094 35 S CA -0.474 57.656 58.200 -0.118 0.000 0.983 35 S CB 1.301 64.549 63.200 0.079 0.000 1.101 35 S HN 0.437 nan 8.310 nan 0.000 0.514 36 W N 1.631 122.834 121.300 -0.163 0.000 2.538 36 W HA 0.627 5.286 4.660 -0.001 0.000 0.322 36 W C -1.207 175.199 176.519 -0.188 0.000 1.028 36 W CA -0.517 56.728 57.345 -0.168 0.000 1.228 36 W CB 1.472 30.819 29.460 -0.189 0.000 1.356 36 W HN 0.284 nan 8.180 nan 0.000 0.452 37 V N 4.544 124.577 119.914 0.199 0.000 2.604 37 V HA 0.621 4.740 4.120 -0.002 0.000 0.305 37 V C -0.158 176.080 176.094 0.240 0.000 1.043 37 V CA -1.231 61.193 62.300 0.207 0.000 0.888 37 V CB 1.770 33.754 31.823 0.268 0.000 0.995 37 V HN 0.569 nan 8.190 nan 0.000 0.429 38 R N 3.331 123.865 120.500 0.056 0.000 2.803 38 R HA 0.827 5.166 4.340 -0.002 0.000 0.276 38 R C -1.064 175.219 176.300 -0.027 0.000 0.978 38 R CA -0.864 55.128 56.100 -0.181 0.000 0.939 38 R CB 2.291 32.189 30.300 -0.671 0.000 1.179 38 R HN 0.669 nan 8.270 nan 0.000 0.472 39 Q N 2.234 122.000 119.800 -0.057 0.000 2.295 39 Q HA 0.458 4.797 4.340 -0.002 0.000 0.259 39 Q C -1.478 174.517 176.000 -0.007 0.000 0.966 39 Q CA -0.570 55.255 55.803 0.037 0.000 0.763 39 Q CB 2.161 30.990 28.738 0.152 0.000 1.283 39 Q HN 0.875 nan 8.270 nan 0.000 0.445 40 A N 4.693 127.518 122.820 0.009 0.000 2.366 40 A HA 0.546 4.865 4.320 -0.002 0.000 0.249 40 A C -2.318 175.291 177.584 0.042 0.000 1.084 40 A CA -1.166 50.886 52.037 0.026 0.000 0.794 40 A CB -0.167 18.863 19.000 0.049 0.000 1.034 40 A HN 0.609 nan 8.150 nan 0.000 0.491 41 P HA 0.138 nan 4.420 nan 0.000 0.260 41 P C 0.959 178.290 177.300 0.052 0.000 1.172 41 P CA 2.054 65.186 63.100 0.053 0.000 0.760 41 P CB 0.267 32.005 31.700 0.063 0.000 0.773 42 G N 1.334 110.163 108.800 0.048 0.000 2.212 42 G HA2 -0.251 3.708 3.960 -0.002 0.000 0.267 42 G HA3 -0.251 3.708 3.960 -0.002 0.000 0.267 42 G C 0.247 175.171 174.900 0.041 0.000 1.002 42 G CA 0.041 45.166 45.100 0.042 0.000 0.729 42 G HN 0.516 nan 8.290 nan 0.000 0.517 43 Q N -0.609 119.218 119.800 0.045 0.000 2.427 43 Q HA 0.691 5.030 4.340 -0.002 0.000 0.232 43 Q C 0.977 177.005 176.000 0.047 0.000 1.018 43 Q CA -0.022 55.809 55.803 0.047 0.000 0.965 43 Q CB 0.753 29.523 28.738 0.054 0.000 1.232 43 Q HN 0.402 nan 8.270 nan 0.000 0.510 44 G N -0.353 108.479 108.800 0.053 0.000 2.531 44 G HA2 0.581 4.540 3.960 -0.002 0.000 0.281 44 G HA3 0.581 4.540 3.960 -0.002 0.000 0.281 44 G C -0.579 174.366 174.900 0.075 0.000 1.382 44 G CA -0.636 44.497 45.100 0.054 0.000 1.045 44 G HN 0.298 nan 8.290 nan 0.000 0.533 45 L N -0.462 120.813 121.223 0.086 0.000 2.379 45 L HA 0.592 4.931 4.340 -0.002 0.000 0.269 45 L C 0.076 177.043 176.870 0.163 0.000 1.084 45 L CA -0.396 54.523 54.840 0.131 0.000 0.802 45 L CB 1.627 43.769 42.059 0.138 0.000 1.175 45 L HN 0.584 nan 8.230 nan 0.000 0.448 46 E N 1.227 121.543 120.200 0.193 0.000 2.307 46 E HA 0.128 4.477 4.350 -0.002 0.000 0.280 46 E C -1.825 174.925 176.600 0.251 0.000 0.900 46 E CA -0.714 55.825 56.400 0.232 0.000 0.790 46 E CB 1.257 31.095 29.700 0.231 0.000 1.261 46 E HN 0.472 nan 8.360 nan 0.000 0.405 47 W N 6.759 128.132 121.300 0.121 0.000 2.303 47 W HA 0.160 4.819 4.660 -0.002 0.000 0.318 47 W C 0.291 176.852 176.519 0.071 0.000 1.362 47 W CA 0.217 57.615 57.345 0.088 0.000 1.234 47 W CB 0.691 30.200 29.460 0.081 0.000 1.248 47 W HN 0.729 nan 8.180 nan 0.000 0.546 48 M N 4.311 123.500 119.600 -0.686 0.000 2.657 48 M HA 0.331 4.810 4.480 -0.002 0.000 0.262 48 M C 1.020 176.673 176.300 -1.079 0.000 1.213 48 M CA 1.073 55.868 55.300 -0.842 0.000 1.182 48 M CB 0.196 32.331 32.600 -0.776 0.000 1.303 48 M HN 0.562 nan 8.290 nan 0.000 0.501 49 G N -0.865 106.897 108.800 -1.731 0.000 2.324 49 G HA2 0.468 4.427 3.960 -0.002 0.000 0.293 49 G HA3 0.468 4.427 3.960 -0.002 0.000 0.293 49 G C -1.558 173.000 174.900 -0.570 0.000 1.297 49 G CA -0.378 43.815 45.100 -1.511 0.000 0.853 49 G HN 0.382 nan 8.290 nan 0.000 0.535 50 G N -1.510 107.234 108.800 -0.094 0.000 2.663 50 G HA2 0.859 4.818 3.960 -0.002 0.000 0.299 50 G HA3 0.859 4.818 3.960 -0.002 0.000 0.299 50 G C -0.892 174.009 174.900 0.001 0.000 1.372 50 G CA 0.303 45.468 45.100 0.107 0.000 0.781 50 G HN 1.598 nan 8.290 nan 0.000 0.491 51 I N -1.563 119.004 120.570 -0.005 0.000 3.637 51 I HA 0.570 4.739 4.170 -0.002 0.000 0.304 51 I C -2.483 173.596 176.117 -0.065 0.000 1.222 51 I CA -1.510 59.763 61.300 -0.044 0.000 1.170 51 I CB 1.785 39.764 38.000 -0.035 0.000 1.234 51 I HN 0.428 nan 8.210 nan 0.000 0.419 52 P HA 0.378 nan 4.420 nan 0.000 0.324 52 P C 1.314 178.609 177.300 -0.009 0.000 0.933 52 P CA 0.282 63.352 63.100 -0.050 0.000 1.523 52 P CB 1.067 32.743 31.700 -0.041 0.000 0.961 53 I N -0.134 120.425 120.570 -0.018 0.000 2.248 53 I HA -0.226 3.943 4.170 -0.002 0.000 0.248 53 I C 1.455 177.569 176.117 -0.005 0.000 1.107 53 I CA 1.639 62.932 61.300 -0.011 0.000 1.373 53 I CB -0.006 37.979 38.000 -0.025 0.000 1.055 53 I HN -0.133 nan 8.210 nan 0.000 0.418 54 L N -0.190 121.028 121.223 -0.008 0.000 2.477 54 L HA 0.181 4.520 4.340 -0.002 0.000 0.220 54 L C 1.657 178.528 176.870 0.002 0.000 1.106 54 L CA 0.666 55.505 54.840 -0.003 0.000 0.851 54 L CB -0.336 41.721 42.059 -0.004 0.000 0.994 54 L HN 0.455 nan 8.230 nan 0.000 0.462 55 G N 1.650 110.451 108.800 0.002 0.000 2.166 55 G HA2 -0.334 3.625 3.960 -0.002 0.000 0.260 55 G HA3 -0.334 3.625 3.960 -0.002 0.000 0.260 55 G C 0.245 175.151 174.900 0.010 0.000 0.986 55 G CA 0.747 45.854 45.100 0.010 0.000 0.683 55 G HN 0.452 nan 8.290 nan 0.000 0.527 56 I N -0.774 119.796 120.570 -0.001 0.000 2.404 56 I HA 0.829 4.998 4.170 -0.002 0.000 0.293 56 I C 0.143 176.241 176.117 -0.032 0.000 0.992 56 I CA -0.633 60.664 61.300 -0.005 0.000 1.149 56 I CB 1.755 39.755 38.000 -0.001 0.000 1.315 56 I HN 0.333 nan 8.210 nan 0.000 0.446 57 A N 6.145 128.928 122.820 -0.061 0.000 2.282 57 A HA 0.730 5.049 4.320 -0.002 0.000 0.324 57 A C -0.863 176.534 177.584 -0.311 0.000 1.119 57 A CA -0.852 51.075 52.037 -0.184 0.000 0.880 57 A CB 1.183 20.056 19.000 -0.212 0.000 1.294 57 A HN 0.853 nan 8.150 nan 0.000 0.493 58 N N -1.187 117.191 118.700 -0.536 0.000 2.331 58 N HA 0.510 5.249 4.740 -0.002 0.000 0.280 58 N C -2.130 172.976 175.510 -0.674 0.000 1.155 58 N CA -0.072 52.734 53.050 -0.407 0.000 0.822 58 N CB 1.872 40.375 38.487 0.027 0.000 1.619 58 N HN 0.556 nan 8.380 nan 0.000 0.476 59 Y N 0.011 120.389 120.300 0.130 0.000 2.576 59 Y HA 0.648 5.197 4.550 -0.001 0.000 0.346 59 Y C 0.358 176.366 175.900 0.181 0.000 1.018 59 Y CA -0.998 57.110 58.100 0.014 0.000 1.050 59 Y CB 1.167 39.637 38.460 0.016 0.000 1.280 59 Y HN 0.521 nan 8.280 nan 0.000 0.474 60 A N 0.946 123.945 122.820 0.299 0.000 2.351 60 A HA 0.240 4.559 4.320 -0.002 0.000 0.257 60 A C 1.243 179.034 177.584 0.346 0.000 1.087 60 A CA -0.339 51.971 52.037 0.456 0.000 0.798 60 A CB 0.717 20.026 19.000 0.516 0.000 1.033 60 A HN 0.934 nan 8.150 nan 0.000 0.488 61 Q N 1.211 121.169 119.800 0.264 0.000 2.062 61 Q HA -0.248 4.091 4.340 -0.002 0.000 0.209 61 Q C 1.923 177.966 176.000 0.072 0.000 0.996 61 Q CA 2.785 58.678 55.803 0.151 0.000 0.859 61 Q CB -0.267 28.538 28.738 0.112 0.000 0.920 61 Q HN 0.828 nan 8.270 nan 0.000 0.415 62 K N -1.161 119.246 120.400 0.012 0.000 2.113 62 K HA -0.165 4.154 4.320 -0.002 0.000 0.208 62 K C 0.665 176.999 176.600 -0.443 0.000 1.047 62 K CA 1.546 57.669 56.287 -0.273 0.000 0.928 62 K CB -0.141 32.071 32.500 -0.480 0.000 0.716 62 K HN 0.295 nan 8.250 nan 0.000 0.446 63 F N 0.758 120.727 119.950 0.031 0.000 2.639 63 F HA 0.239 4.765 4.527 -0.002 0.000 0.300 63 F C 0.164 175.929 175.800 -0.059 0.000 1.109 63 F CA -0.699 57.291 58.000 -0.017 0.000 1.335 63 F CB 0.130 39.114 39.000 -0.026 0.000 1.014 63 F HN -0.037 nan 8.300 nan 0.000 0.537 64 Q N 0.883 120.741 119.800 0.095 0.000 2.255 64 Q HA 0.411 4.750 4.340 -0.002 0.000 0.280 64 Q C 1.179 177.157 176.000 -0.037 0.000 1.068 64 Q CA 1.290 57.116 55.803 0.038 0.000 0.911 64 Q CB 0.511 29.294 28.738 0.075 0.000 1.157 64 Q HN 0.566 nan 8.270 nan 0.000 0.380 65 G N 4.032 112.763 108.800 -0.116 0.000 2.308 65 G HA2 -0.280 3.679 3.960 -0.002 0.000 0.221 65 G HA3 -0.280 3.679 3.960 -0.002 0.000 0.221 65 G C 0.974 175.803 174.900 -0.118 0.000 1.032 65 G CA 0.264 45.302 45.100 -0.104 0.000 0.623 65 G HN 0.592 nan 8.290 nan 0.000 0.506 66 R N -0.086 120.357 120.500 -0.094 0.000 2.265 66 R HA 0.403 4.742 4.340 -0.002 0.000 0.194 66 R C 0.371 176.598 176.300 -0.121 0.000 0.931 66 R CA 0.711 56.769 56.100 -0.071 0.000 1.032 66 R CB 0.838 31.142 30.300 0.008 0.000 0.980 66 R HN 0.336 nan 8.270 nan 0.000 0.497 67 V N 0.880 120.660 119.914 -0.224 0.000 2.581 67 V HA 0.338 4.457 4.120 -0.002 0.000 0.303 67 V C -0.165 175.602 176.094 -0.545 0.000 1.041 67 V CA -0.504 61.610 62.300 -0.311 0.000 0.907 67 V CB 2.113 33.805 31.823 -0.218 0.000 0.994 67 V HN -0.011 nan 8.190 nan 0.000 0.442 68 T N 5.192 119.575 114.554 -0.285 0.000 2.965 68 T HA 0.562 4.911 4.350 -0.002 0.000 0.306 68 T C -0.534 174.195 174.700 0.049 0.000 0.991 68 T CA -0.123 61.897 62.100 -0.133 0.000 1.001 68 T CB 0.701 69.501 68.868 -0.114 0.000 0.984 68 T HN 0.377 nan 8.240 nan 0.000 0.446 69 I N 4.105 124.858 120.570 0.305 0.000 2.336 69 I HA 0.559 4.728 4.170 -0.002 0.000 0.292 69 I C 0.707 176.920 176.117 0.160 0.000 0.991 69 I CA -0.377 61.032 61.300 0.182 0.000 1.227 69 I CB 1.514 39.623 38.000 0.182 0.000 1.366 69 I HN 0.700 nan 8.210 nan 0.000 0.466 70 T N 0.782 115.434 114.554 0.163 0.000 2.754 70 T HA 0.605 4.954 4.350 -0.002 0.000 0.296 70 T C -0.467 174.374 174.700 0.235 0.000 1.205 70 T CA -0.737 61.453 62.100 0.151 0.000 1.009 70 T CB 2.156 71.079 68.868 0.091 0.000 1.368 70 T HN 0.394 nan 8.240 nan 0.000 0.509 71 T N 1.583 116.254 114.554 0.195 0.000 2.906 71 T HA 0.574 4.923 4.350 -0.002 0.000 0.295 71 T C -1.103 173.737 174.700 0.233 0.000 1.075 71 T CA -0.826 61.428 62.100 0.256 0.000 1.005 71 T CB 1.544 70.501 68.868 0.148 0.000 1.136 71 T HN 0.916 nan 8.240 nan 0.000 0.498 72 D N 1.051 121.639 120.400 0.314 0.000 2.354 72 D HA 0.141 4.780 4.640 -0.002 0.000 0.247 72 D C 0.824 177.199 176.300 0.126 0.000 1.138 72 D CA -0.443 53.676 54.000 0.198 0.000 0.958 72 D CB 0.940 41.902 40.800 0.270 0.000 1.144 72 D HN 0.317 nan 8.370 nan 0.000 0.458 73 E N 0.588 120.832 120.200 0.074 0.000 2.070 73 E HA -0.220 4.129 4.350 -0.002 0.000 0.197 73 E C 2.007 178.643 176.600 0.060 0.000 1.004 73 E CA 1.945 58.377 56.400 0.053 0.000 0.805 73 E CB -0.691 29.028 29.700 0.032 0.000 0.744 73 E HN 0.695 nan 8.360 nan 0.000 0.451 74 S N -0.273 115.466 115.700 0.066 0.000 2.469 74 S HA -0.124 4.345 4.470 -0.002 0.000 0.238 74 S C 0.940 175.582 174.600 0.070 0.000 0.998 74 S CA 1.317 59.550 58.200 0.054 0.000 0.957 74 S CB -0.369 62.859 63.200 0.046 0.000 0.764 74 S HN 0.173 nan 8.310 nan 0.000 0.514 75 T N 0.642 115.264 114.554 0.114 0.000 4.458 75 T HA -0.165 4.184 4.350 -0.002 0.000 0.317 75 T C 0.772 175.607 174.700 0.226 0.000 0.916 75 T CA 1.109 63.306 62.100 0.161 0.000 2.068 75 T CB -2.567 66.364 68.868 0.106 0.000 1.908 75 T HN 0.976 nan 8.240 nan 0.000 0.934 76 S N -1.524 114.272 115.700 0.160 0.000 2.524 76 S HA 0.344 4.813 4.470 -0.002 0.000 0.215 76 S C 0.592 175.235 174.600 0.073 0.000 0.986 76 S CA 0.088 58.291 58.200 0.005 0.000 0.911 76 S CB 0.695 63.865 63.200 -0.050 0.000 0.805 76 S HN 0.487 nan 8.310 nan 0.000 0.501 77 T N 2.002 116.765 114.554 0.349 0.000 2.921 77 T HA 0.754 5.103 4.350 -0.002 0.000 0.297 77 T C -0.694 174.167 174.700 0.267 0.000 1.013 77 T CA -0.475 61.801 62.100 0.294 0.000 0.990 77 T CB 1.683 70.590 68.868 0.066 0.000 1.023 77 T HN 0.409 nan 8.240 nan 0.000 0.447 78 A N 2.788 125.691 122.820 0.138 0.000 2.312 78 A HA 0.861 5.180 4.320 -0.002 0.000 0.328 78 A C -1.485 176.069 177.584 -0.050 0.000 1.158 78 A CA -0.589 51.474 52.037 0.042 0.000 0.821 78 A CB 0.555 19.461 19.000 -0.156 0.000 1.170 78 A HN 0.775 nan 8.150 nan 0.000 0.490 79 Y N 0.659 121.094 120.300 0.226 0.000 2.499 79 Y HA 0.655 5.204 4.550 -0.002 0.000 0.347 79 Y C 0.042 175.885 175.900 -0.094 0.000 0.987 79 Y CA -1.024 57.144 58.100 0.114 0.000 1.044 79 Y CB 2.176 40.649 38.460 0.023 0.000 1.245 79 Y HN 0.550 nan 8.280 nan 0.000 0.461 80 M N 3.214 122.606 119.600 -0.346 0.000 2.093 80 M HA 0.331 4.810 4.480 -0.002 0.000 0.297 80 M C -1.487 174.511 176.300 -0.502 0.000 0.938 80 M CA -0.308 54.516 55.300 -0.792 0.000 0.920 80 M CB 1.442 32.771 32.600 -2.118 0.000 1.517 80 M HN 0.967 nan 8.290 nan 0.000 0.427 81 E N 4.829 124.837 120.200 -0.319 0.000 2.207 81 E HA 0.848 5.197 4.350 -0.002 0.000 0.270 81 E C -1.814 174.641 176.600 -0.242 0.000 0.927 81 E CA -0.600 55.654 56.400 -0.244 0.000 0.799 81 E CB 2.001 31.609 29.700 -0.154 0.000 1.172 81 E HN 0.794 nan 8.360 nan 0.000 0.404 82 L N 2.528 123.750 121.223 -0.002 0.000 2.612 82 L HA 0.555 4.894 4.340 -0.002 0.000 0.256 82 L C -0.736 176.151 176.870 0.029 0.000 0.949 82 L CA -0.740 54.109 54.840 0.016 0.000 0.867 82 L CB 2.349 44.410 42.059 0.003 0.000 1.417 82 L HN 0.576 nan 8.230 nan 0.000 0.414 83 R N -0.050 120.479 120.500 0.049 0.000 2.799 83 R HA 0.436 4.775 4.340 -0.002 0.000 0.270 83 R C 0.285 176.627 176.300 0.070 0.000 1.010 83 R CA -0.766 55.365 56.100 0.051 0.000 0.916 83 R CB 2.172 32.498 30.300 0.043 0.000 1.228 83 R HN 0.613 nan 8.270 nan 0.000 0.469 84 S N 0.971 116.711 115.700 0.068 0.000 2.383 84 S HA -0.163 4.306 4.470 -0.002 0.000 0.229 84 S C 1.069 175.722 174.600 0.088 0.000 1.030 84 S CA 1.613 59.862 58.200 0.081 0.000 1.002 84 S CB -0.089 63.155 63.200 0.074 0.000 0.829 84 S HN 0.504 nan 8.310 nan 0.000 0.467 85 E N 1.401 121.648 120.200 0.078 0.000 2.401 85 E HA -0.070 4.279 4.350 -0.002 0.000 0.199 85 E C 0.981 177.649 176.600 0.114 0.000 1.023 85 E CA 0.686 57.136 56.400 0.083 0.000 0.859 85 E CB -0.203 29.535 29.700 0.063 0.000 0.780 85 E HN 0.457 nan 8.360 nan 0.000 0.523 86 D N -0.113 120.367 120.400 0.133 0.000 2.339 86 D HA 0.002 4.641 4.640 -0.002 0.000 0.217 86 D C -0.118 176.314 176.300 0.221 0.000 1.050 86 D CA 0.295 54.414 54.000 0.198 0.000 0.856 86 D CB 0.190 41.104 40.800 0.190 0.000 0.922 86 D HN 0.018 nan 8.370 nan 0.000 0.518 87 T N 1.632 116.281 114.554 0.158 0.000 2.784 87 T HA 0.426 4.775 4.350 -0.002 0.000 0.291 87 T C 0.214 174.993 174.700 0.133 0.000 0.942 87 T CA 0.058 62.248 62.100 0.151 0.000 1.161 87 T CB 0.799 69.739 68.868 0.119 0.000 0.885 87 T HN 0.151 nan 8.240 nan 0.000 0.534 88 A N 3.374 126.291 122.820 0.162 0.000 2.438 88 A HA 0.631 4.950 4.320 -0.002 0.000 0.301 88 A C -1.297 176.290 177.584 0.005 0.000 1.101 88 A CA -0.741 51.306 52.037 0.018 0.000 0.621 88 A CB 0.758 19.669 19.000 -0.150 0.000 1.350 88 A HN 0.528 nan 8.150 nan 0.000 0.496 89 V N 0.937 120.770 119.914 -0.136 0.000 2.407 89 V HA 0.475 4.594 4.120 -0.002 0.000 0.278 89 V C -1.279 174.611 176.094 -0.341 0.000 1.037 89 V CA -0.040 62.158 62.300 -0.170 0.000 0.900 89 V CB 0.685 32.377 31.823 -0.217 0.000 0.983 89 V HN 0.629 nan 8.190 nan 0.000 0.459 90 Y N 4.600 124.804 120.300 -0.161 0.000 2.331 90 Y HA 0.610 5.158 4.550 -0.002 0.000 0.338 90 Y C -0.348 175.562 175.900 0.016 0.000 0.992 90 Y CA -0.617 57.492 58.100 0.014 0.000 1.121 90 Y CB 1.236 39.735 38.460 0.066 0.000 1.184 90 Y HN 0.530 nan 8.280 nan 0.000 0.469 91 Y N 1.741 122.248 120.300 0.344 0.000 2.468 91 Y HA 0.577 5.127 4.550 -0.002 0.000 0.342 91 Y C 0.095 175.968 175.900 -0.045 0.000 1.021 91 Y CA -1.340 56.893 58.100 0.221 0.000 1.079 91 Y CB 1.394 40.053 38.460 0.333 0.000 1.226 91 Y HN 0.685 nan 8.280 nan 0.000 0.460 92 c N 0.711 119.176 118.600 -0.225 0.000 2.391 92 c HA 1.028 5.597 4.570 -0.002 0.000 0.339 92 c C -0.160 173.612 174.090 -0.531 0.000 1.205 92 c CA -0.804 55.026 56.329 -0.832 0.000 1.937 92 c CB 0.319 42.058 42.510 -1.284 0.000 2.341 92 c HN 1.038 nan 8.230 nan 0.000 0.516 93 A N 2.425 124.864 122.820 -0.636 0.000 2.574 93 A HA 0.779 5.098 4.320 -0.002 0.000 0.297 93 A C -0.687 176.598 177.584 -0.499 0.000 1.062 93 A CA -0.644 50.986 52.037 -0.678 0.000 0.686 93 A CB 1.024 19.212 19.000 -1.353 0.000 1.285 93 A HN 1.076 nan 8.150 nan 0.000 0.403 94 R N 1.203 121.451 120.500 -0.420 0.000 2.389 94 R HA 0.318 4.656 4.340 -0.002 0.000 0.295 94 R C -1.155 174.963 176.300 -0.302 0.000 1.075 94 R CA -0.290 55.590 56.100 -0.366 0.000 1.005 94 R CB 0.315 30.310 30.300 -0.509 0.000 0.987 94 R HN 0.700 nan 8.270 nan 0.000 0.452 95 D N 2.108 122.386 120.400 -0.204 0.000 2.350 95 D HA 0.060 4.699 4.640 -0.002 0.000 0.249 95 D C 0.042 176.272 176.300 -0.117 0.000 1.119 95 D CA 0.334 54.248 54.000 -0.142 0.000 0.886 95 D CB 1.567 42.318 40.800 -0.082 0.000 1.195 95 D HN 0.392 nan 8.370 nan 0.000 0.437 96 T N 0.777 115.273 114.554 -0.097 0.000 2.766 96 T HA 0.068 4.417 4.350 -0.002 0.000 0.295 96 T C 1.289 175.959 174.700 -0.051 0.000 1.024 96 T CA -0.576 61.483 62.100 -0.068 0.000 1.018 96 T CB 0.993 69.832 68.868 -0.048 0.000 1.002 96 T HN 0.075 nan 8.240 nan 0.000 0.532 97 V N 2.350 122.243 119.914 -0.034 0.000 3.129 97 V HA 0.040 4.159 4.120 -0.002 0.000 0.259 97 V C 1.584 177.660 176.094 -0.030 0.000 1.116 97 V CA 1.115 63.401 62.300 -0.024 0.000 1.127 97 V CB -0.201 31.614 31.823 -0.012 0.000 0.742 97 V HN 0.712 nan 8.190 nan 0.000 0.474 98 M N -0.025 119.555 119.600 -0.034 0.000 2.549 98 M HA 0.390 4.869 4.480 -0.002 0.000 0.273 98 M C 1.106 177.376 176.300 -0.049 0.000 1.213 98 M CA 0.629 55.908 55.300 -0.036 0.000 0.976 98 M CB -0.337 32.247 32.600 -0.027 0.000 1.457 98 M HN 0.357 nan 8.290 nan 0.000 0.485 99 G N 1.816 110.577 108.800 -0.065 0.000 2.414 99 G HA2 -0.201 3.758 3.960 -0.002 0.000 0.256 99 G HA3 -0.201 3.758 3.960 -0.002 0.000 0.256 99 G C -0.576 174.270 174.900 -0.091 0.000 1.128 99 G CA -0.281 44.764 45.100 -0.092 0.000 0.944 99 G HN 0.399 nan 8.290 nan 0.000 0.500 100 M N -0.014 119.576 119.600 -0.017 0.000 2.465 100 M HA 0.575 5.054 4.480 -0.002 0.000 0.316 100 M C 0.641 176.947 176.300 0.009 0.000 1.121 100 M CA -0.749 54.488 55.300 -0.106 0.000 0.934 100 M CB 1.969 34.404 32.600 -0.275 0.000 1.692 100 M HN 0.125 nan 8.290 nan 0.000 0.444 101 D N 0.733 121.076 120.400 -0.095 0.000 2.844 101 D HA 0.244 4.883 4.640 -0.002 0.000 0.271 101 D C -0.565 175.765 176.300 0.050 0.000 1.386 101 D CA 0.797 54.784 54.000 -0.022 0.000 1.053 101 D CB 0.686 41.423 40.800 -0.104 0.000 1.107 101 D HN 0.329 nan 8.370 nan 0.000 0.395 102 V N 1.532 121.397 119.914 -0.083 0.000 2.439 102 V HA 0.306 4.425 4.120 -0.002 0.000 0.282 102 V C -0.767 175.281 176.094 -0.078 0.000 1.039 102 V CA -0.552 61.739 62.300 -0.016 0.000 0.913 102 V CB 1.180 32.944 31.823 -0.098 0.000 0.983 102 V HN 0.165 nan 8.190 nan 0.000 0.460 103 W N 2.257 123.508 121.300 -0.083 0.000 2.627 103 W HA 0.717 5.376 4.660 -0.002 0.000 0.339 103 W C 0.661 177.174 176.519 -0.009 0.000 1.058 103 W CA -0.471 56.834 57.345 -0.068 0.000 1.223 103 W CB 1.504 30.893 29.460 -0.118 0.000 1.389 103 W HN 0.757 nan 8.180 nan 0.000 0.541 104 G N 1.493 110.430 108.800 0.229 0.000 2.537 104 G HA2 0.180 4.139 3.960 -0.002 0.000 0.273 104 G HA3 0.180 4.139 3.960 -0.002 0.000 0.273 104 G C 0.770 175.858 174.900 0.313 0.000 1.189 104 G CA -0.433 44.780 45.100 0.189 0.000 0.881 104 G HN 0.560 nan 8.290 nan 0.000 0.535 105 Q N 0.140 120.062 119.800 0.203 0.000 2.364 105 Q HA 0.119 4.458 4.340 -0.002 0.000 0.209 105 Q C 0.886 177.008 176.000 0.204 0.000 0.977 105 Q CA 1.265 57.186 55.803 0.197 0.000 0.885 105 Q CB -0.535 28.264 28.738 0.102 0.000 0.941 105 Q HN 1.874 nan 8.270 nan 0.000 0.464 106 G N -0.138 108.740 108.800 0.130 0.000 2.712 106 G HA2 -0.129 3.830 3.960 -0.002 0.000 0.686 106 G HA3 -0.129 3.830 3.960 -0.002 0.000 0.686 106 G C -0.915 173.913 174.900 -0.120 0.000 1.181 106 G CA -0.237 44.723 45.100 -0.233 0.000 0.762 106 G HN 0.203 nan 8.290 nan 0.000 0.641 107 T N 2.189 116.688 114.554 -0.091 0.000 2.815 107 T HA 0.602 4.951 4.350 -0.002 0.000 0.289 107 T C 0.415 175.125 174.700 0.018 0.000 1.000 107 T CA -0.125 61.976 62.100 0.001 0.000 0.958 107 T CB 1.360 70.272 68.868 0.073 0.000 0.944 107 T HN 0.771 nan 8.240 nan 0.000 0.442 108 T N 3.425 117.968 114.554 -0.017 0.000 2.779 108 T HA 0.380 4.729 4.350 -0.002 0.000 0.296 108 T C 0.026 174.739 174.700 0.021 0.000 0.938 108 T CA -0.249 61.852 62.100 0.001 0.000 1.119 108 T CB 0.366 69.210 68.868 -0.039 0.000 0.891 108 T HN 0.304 nan 8.240 nan 0.000 0.526 109 V N 4.511 124.480 119.914 0.092 0.000 2.407 109 V HA 0.383 4.502 4.120 -0.002 0.000 0.291 109 V C 0.186 176.324 176.094 0.074 0.000 1.018 109 V CA -0.738 61.595 62.300 0.056 0.000 0.842 109 V CB 2.042 33.874 31.823 0.015 0.000 0.996 109 V HN 0.926 nan 8.190 nan 0.000 0.426 110 T N 4.656 119.225 114.554 0.024 0.000 2.771 110 T HA 0.542 4.891 4.350 -0.002 0.000 0.281 110 T C -0.337 174.405 174.700 0.070 0.000 0.982 110 T CA -0.350 61.776 62.100 0.044 0.000 0.978 110 T CB 1.579 70.436 68.868 -0.018 0.000 0.930 110 T HN 0.315 nan 8.240 nan 0.000 0.447 111 V N 4.056 124.030 119.914 0.099 0.000 2.334 111 V HA 0.761 4.880 4.120 -0.002 0.000 0.281 111 V C 0.009 176.180 176.094 0.129 0.000 1.016 111 V CA -0.467 61.892 62.300 0.097 0.000 0.832 111 V CB 0.838 32.710 31.823 0.082 0.000 0.999 111 V HN 1.046 nan 8.190 nan 0.000 0.439 112 S N 2.531 118.318 115.700 0.145 0.000 2.567 112 S HA 0.341 4.810 4.470 -0.002 0.000 0.270 112 S C 0.712 175.382 174.600 0.117 0.000 1.152 112 S CA 0.109 58.401 58.200 0.154 0.000 0.835 112 S CB 1.804 65.162 63.200 0.262 0.000 1.115 112 S HN 0.910 nan 8.310 nan 0.000 0.459 113 S N 1.578 117.319 115.700 0.068 0.000 2.461 113 S HA 0.322 4.791 4.470 -0.002 0.000 0.228 113 S C 1.112 175.723 174.600 0.019 0.000 1.005 113 S CA 0.367 58.590 58.200 0.038 0.000 0.942 113 S CB -0.840 62.369 63.200 0.014 0.000 0.776 113 S HN 1.612 nan 8.310 nan 0.000 0.514 114 A N 2.036 124.846 122.820 -0.015 0.000 2.531 114 A HA 0.472 4.791 4.320 -0.002 0.000 0.236 114 A C 0.579 178.148 177.584 -0.025 0.000 1.062 114 A CA -0.239 51.719 52.037 -0.131 0.000 0.760 114 A CB -0.119 18.613 19.000 -0.447 0.000 0.995 114 A HN 0.448 nan 8.150 nan 0.000 0.501 115 S N 0.923 116.600 115.700 -0.038 0.000 2.562 115 S HA 0.369 4.838 4.470 -0.002 0.000 0.281 115 S C 0.873 175.581 174.600 0.180 0.000 1.333 115 S CA 0.229 58.465 58.200 0.060 0.000 1.052 115 S CB 0.551 63.769 63.200 0.030 0.000 0.884 115 S HN 1.053 nan 8.310 nan 0.000 0.506 116 T N 0.534 115.242 114.554 0.256 0.000 2.897 116 T HA 0.482 4.831 4.350 -0.002 0.000 0.294 116 T C -0.539 174.339 174.700 0.297 0.000 1.004 116 T CA -0.734 61.596 62.100 0.383 0.000 1.106 116 T CB 0.614 69.641 68.868 0.266 0.000 0.949 116 T HN 0.567 nan 8.240 nan 0.000 0.520 117 K N 1.929 122.553 120.400 0.372 0.000 2.443 117 K HA 0.574 4.893 4.320 -0.002 0.000 0.252 117 K C 0.416 177.177 176.600 0.268 0.000 0.933 117 K CA -0.847 55.597 56.287 0.262 0.000 0.792 117 K CB 1.617 34.241 32.500 0.208 0.000 1.185 117 K HN 0.928 nan 8.250 nan 0.000 0.425 118 G N 3.423 112.340 108.800 0.194 0.000 2.606 118 G HA2 0.283 4.242 3.960 -0.002 0.000 0.252 118 G HA3 0.283 4.242 3.960 -0.002 0.000 0.252 118 G C -2.402 172.528 174.900 0.049 0.000 1.206 118 G CA -0.877 44.309 45.100 0.143 0.000 0.861 118 G HN 0.474 nan 8.290 nan 0.000 0.561 119 P HA 0.337 nan 4.420 nan 0.000 0.283 119 P C -0.783 176.508 177.300 -0.015 0.000 1.271 119 P CA -0.524 62.580 63.100 0.006 0.000 0.841 119 P CB 1.865 33.507 31.700 -0.097 0.000 1.122 120 S N 0.213 115.918 115.700 0.008 0.000 2.437 120 S HA 0.397 4.866 4.470 -0.002 0.000 0.305 120 S C -0.132 174.304 174.600 -0.274 0.000 1.109 120 S CA -0.567 57.559 58.200 -0.123 0.000 1.099 120 S CB 0.676 63.914 63.200 0.064 0.000 1.004 120 S HN 0.178 nan 8.310 nan 0.000 0.475 121 V N 4.655 124.271 119.914 -0.497 0.000 2.398 121 V HA 0.583 4.701 4.120 -0.002 0.000 0.286 121 V C -0.934 174.721 176.094 -0.731 0.000 1.026 121 V CA -0.519 61.525 62.300 -0.426 0.000 0.868 121 V CB 0.590 32.263 31.823 -0.250 0.000 0.982 121 V HN 0.739 nan 8.190 nan 0.000 0.443 122 F N 5.378 125.338 119.950 0.017 0.000 2.563 122 F HA 0.644 5.170 4.527 -0.002 0.000 0.316 122 F C -2.315 173.507 175.800 0.037 0.000 1.076 122 F CA -2.581 55.434 58.000 0.024 0.000 0.921 122 F CB 2.508 41.523 39.000 0.025 0.000 1.209 122 F HN 0.286 nan 8.300 nan 0.000 0.462 123 P HA 0.229 nan 4.420 nan 0.000 0.285 123 P C -0.994 176.406 177.300 0.165 0.000 1.259 123 P CA -0.355 62.848 63.100 0.172 0.000 0.794 123 P CB 1.683 33.469 31.700 0.143 0.000 0.940 124 L N 3.086 124.404 121.223 0.159 0.000 2.360 124 L HA 0.388 4.727 4.340 -0.002 0.000 0.265 124 L C 0.840 177.767 176.870 0.096 0.000 1.066 124 L CA -0.893 54.016 54.840 0.115 0.000 0.929 124 L CB -0.344 41.784 42.059 0.114 0.000 1.306 124 L HN 0.425 nan 8.230 nan 0.000 0.434 125 A N 5.975 128.842 122.820 0.078 0.000 2.498 125 A HA 0.465 4.784 4.320 -0.002 0.000 0.239 125 A C -1.961 175.642 177.584 0.030 0.000 1.068 125 A CA -0.614 51.460 52.037 0.061 0.000 0.766 125 A CB -0.599 18.434 19.000 0.056 0.000 1.003 125 A HN 0.489 nan 8.150 nan 0.000 0.497 126 P HA 0.117 nan 4.420 nan 0.000 0.271 126 P C 0.037 177.336 177.300 -0.002 0.000 1.216 126 P CA -0.036 63.055 63.100 -0.014 0.000 0.771 126 P CB 0.803 32.481 31.700 -0.037 0.000 0.864 127 S N 1.391 117.086 115.700 -0.008 0.000 2.537 127 S HA 0.028 4.497 4.470 -0.002 0.000 0.286 127 S C 1.172 175.772 174.600 -0.001 0.000 1.299 127 S CA -0.063 58.135 58.200 -0.003 0.000 1.067 127 S CB -0.275 62.921 63.200 -0.007 0.000 0.864 127 S HN 0.474 nan 8.310 nan 0.000 0.494 128 S N 2.466 118.169 115.700 0.005 0.000 2.720 128 S HA 0.060 4.529 4.470 -0.002 0.000 0.222 128 S C 0.971 175.573 174.600 0.004 0.000 0.958 128 S CA -0.175 58.030 58.200 0.007 0.000 0.943 128 S CB -0.431 62.776 63.200 0.011 0.000 0.779 128 S HN 0.847 nan 8.310 nan 0.000 0.526 129 K N 1.890 122.290 120.400 0.001 0.000 2.366 129 K HA 0.043 4.362 4.320 -0.002 0.000 0.198 129 K C 0.401 177.000 176.600 -0.001 0.000 1.044 129 K CA 0.749 57.035 56.287 -0.001 0.000 0.973 129 K CB 0.004 32.502 32.500 -0.003 0.000 0.767 129 K HN 0.510 nan 8.250 nan 0.000 0.475 130 S N 0.306 116.004 115.700 -0.003 0.000 2.622 130 S HA 0.289 4.758 4.470 -0.002 0.000 0.283 130 S C 0.200 174.800 174.600 -0.000 0.000 1.197 130 S CA -0.886 57.311 58.200 -0.004 0.000 1.146 130 S CB 1.667 64.861 63.200 -0.010 0.000 1.007 130 S HN -0.094 nan 8.310 nan 0.000 0.478 131 T N 2.027 116.583 114.554 0.003 0.000 2.967 131 T HA 0.206 4.555 4.350 -0.002 0.000 0.238 131 T C 0.443 175.148 174.700 0.009 0.000 1.024 131 T CA 0.317 62.422 62.100 0.008 0.000 1.234 131 T CB -0.134 68.739 68.868 0.009 0.000 0.931 131 T HN 0.581 nan 8.240 nan 0.000 0.417 132 S N 1.047 116.751 115.700 0.007 0.000 2.520 132 S HA 0.653 5.122 4.470 -0.002 0.000 0.324 132 S C 0.095 174.698 174.600 0.004 0.000 1.069 132 S CA -0.475 57.729 58.200 0.007 0.000 1.121 132 S CB 0.941 64.146 63.200 0.008 0.000 0.971 132 S HN 0.927 nan 8.310 nan 0.000 0.463 133 G N 1.706 110.508 108.800 0.004 0.000 2.428 133 G HA2 0.479 4.438 3.960 -0.002 0.000 0.681 133 G HA3 0.479 4.438 3.960 -0.002 0.000 0.681 133 G C 0.067 174.965 174.900 -0.002 0.000 1.340 133 G CA -0.192 44.909 45.100 0.001 0.000 0.915 133 G HN 1.466 nan 8.290 nan 0.000 0.645 134 G N -0.642 108.156 108.800 -0.004 0.000 2.641 134 G HA2 0.389 4.348 3.960 -0.002 0.000 0.254 134 G HA3 0.389 4.348 3.960 -0.002 0.000 0.254 134 G C 0.686 175.578 174.900 -0.012 0.000 1.315 134 G CA 1.219 46.315 45.100 -0.007 0.000 0.907 134 G HN 2.857 nan 8.290 nan 0.000 0.572 135 T N -3.302 111.240 114.554 -0.019 0.000 2.919 135 T HA 0.794 5.143 4.350 -0.002 0.000 0.282 135 T C 0.053 174.729 174.700 -0.041 0.000 1.020 135 T CA 0.503 62.584 62.100 -0.031 0.000 0.994 135 T CB 1.973 70.819 68.868 -0.036 0.000 1.180 135 T HN 2.111 nan 8.240 nan 0.000 0.566 136 S N -0.888 114.772 115.700 -0.067 0.000 2.546 136 S HA 0.699 5.168 4.470 -0.002 0.000 0.274 136 S C -1.362 173.166 174.600 -0.120 0.000 1.121 136 S CA -0.609 57.543 58.200 -0.080 0.000 0.887 136 S CB 1.100 64.251 63.200 -0.081 0.000 1.094 136 S HN 1.301 nan 8.310 nan 0.000 0.474 137 A N 4.268 127.030 122.820 -0.098 0.000 2.318 137 A HA 0.801 5.120 4.320 -0.002 0.000 0.317 137 A C -0.731 176.787 177.584 -0.109 0.000 1.159 137 A CA -0.665 51.306 52.037 -0.110 0.000 0.799 137 A CB 0.621 19.590 19.000 -0.053 0.000 1.194 137 A HN 1.110 nan 8.150 nan 0.000 0.479 138 L N 0.053 121.178 121.223 -0.164 0.000 2.409 138 L HA 1.074 5.413 4.340 -0.002 0.000 0.255 138 L C -0.036 176.812 176.870 -0.037 0.000 1.027 138 L CA -0.141 54.644 54.840 -0.093 0.000 0.834 138 L CB 0.796 42.782 42.059 -0.122 0.000 1.426 138 L HN 1.126 nan 8.230 nan 0.000 0.411 139 G N -0.687 108.217 108.800 0.174 0.000 2.578 139 G HA2 0.543 4.502 3.960 -0.002 0.000 0.302 139 G HA3 0.543 4.502 3.960 -0.002 0.000 0.302 139 G C -1.970 173.196 174.900 0.443 0.000 1.243 139 G CA -0.288 45.070 45.100 0.430 0.000 0.843 139 G HN 0.812 nan 8.290 nan 0.000 0.486 140 c N -0.024 118.786 118.600 0.351 0.000 2.535 140 c HA 0.704 5.273 4.570 -0.002 0.000 0.319 140 c C -0.244 173.935 174.090 0.149 0.000 1.171 140 c CA -0.503 55.928 56.329 0.170 0.000 1.394 140 c CB 0.740 43.243 42.510 -0.011 0.000 1.990 140 c HN 0.686 nan 8.230 nan 0.000 0.466 141 L N 3.993 125.309 121.223 0.156 0.000 2.265 141 L HA 0.584 4.923 4.340 -0.002 0.000 0.289 141 L C -0.768 176.203 176.870 0.168 0.000 1.033 141 L CA -0.163 54.782 54.840 0.176 0.000 0.814 141 L CB 1.095 43.293 42.059 0.231 0.000 1.203 141 L HN 0.508 nan 8.230 nan 0.000 0.423 142 V N 5.882 125.890 119.914 0.156 0.000 2.259 142 V HA 0.262 4.381 4.120 -0.002 0.000 0.267 142 V C 0.211 176.457 176.094 0.254 0.000 1.051 142 V CA -0.535 61.859 62.300 0.157 0.000 0.830 142 V CB 0.983 32.884 31.823 0.131 0.000 1.080 142 V HN 0.636 nan 8.190 nan 0.000 0.467 143 K N 2.905 123.447 120.400 0.236 0.000 2.130 143 K HA 0.338 4.657 4.320 -0.002 0.000 0.268 143 K C -0.448 176.263 176.600 0.185 0.000 0.983 143 K CA -0.520 55.897 56.287 0.217 0.000 0.893 143 K CB 0.726 33.388 32.500 0.269 0.000 1.066 143 K HN 0.637 nan 8.250 nan 0.000 0.450 144 D N 2.553 123.006 120.400 0.089 0.000 3.205 144 D HA -0.242 4.397 4.640 -0.002 0.000 0.227 144 D C -1.149 175.216 176.300 0.108 0.000 1.171 144 D CA 1.270 55.297 54.000 0.046 0.000 0.929 144 D CB -1.168 39.672 40.800 0.065 0.000 0.900 144 D HN 0.479 nan 8.370 nan 0.000 0.404 145 Y N -0.908 119.442 120.300 0.083 0.000 2.605 145 Y HA 0.821 5.370 4.550 -0.001 0.000 0.343 145 Y C -1.187 174.868 175.900 0.258 0.000 1.036 145 Y CA -1.964 56.150 58.100 0.023 0.000 1.065 145 Y CB 1.591 39.874 38.460 -0.295 0.000 1.288 145 Y HN 0.023 nan 8.280 nan 0.000 0.481 146 F N 3.405 123.572 119.950 0.360 0.000 2.654 146 F HA 0.689 5.216 4.527 -0.001 0.000 0.314 146 F C -3.162 172.914 175.800 0.460 0.000 1.116 146 F CA -1.867 56.383 58.000 0.416 0.000 1.017 146 F CB 2.407 41.548 39.000 0.235 0.000 1.285 146 F HN 0.481 nan 8.300 nan 0.000 0.448 147 P HA 0.282 nan 4.420 nan 0.000 0.325 147 P C -0.996 176.250 177.300 -0.090 0.000 1.298 147 P CA -0.291 62.286 63.100 -0.872 0.000 0.771 147 P CB 1.359 32.346 31.700 -1.188 0.000 1.389 148 E N 0.229 120.241 120.200 -0.313 0.000 2.408 148 E HA 0.226 4.575 4.350 -0.002 0.000 0.259 148 E C -1.832 174.700 176.600 -0.113 0.000 1.110 148 E CA -0.744 55.532 56.400 -0.206 0.000 0.929 148 E CB -0.211 29.252 29.700 -0.395 0.000 0.971 148 E HN 0.424 nan 8.360 nan 0.000 0.438 149 P HA 0.379 nan 4.420 nan 0.000 0.296 149 P C -1.219 176.040 177.300 -0.067 0.000 1.297 149 P CA -0.688 62.374 63.100 -0.063 0.000 0.947 149 P CB 1.727 33.387 31.700 -0.067 0.000 1.366 150 V N -2.714 117.119 119.914 -0.135 0.000 2.709 150 V HA 0.845 4.964 4.120 -0.002 0.000 0.308 150 V C -0.550 175.481 176.094 -0.104 0.000 1.062 150 V CA -0.542 61.647 62.300 -0.186 0.000 0.901 150 V CB 1.306 32.843 31.823 -0.477 0.000 1.003 150 V HN 0.808 nan 8.190 nan 0.000 0.425 151 T N 1.542 116.047 114.554 -0.082 0.000 2.918 151 T HA 0.865 5.214 4.350 -0.002 0.000 0.286 151 T C -0.597 174.066 174.700 -0.062 0.000 1.026 151 T CA -0.752 61.320 62.100 -0.047 0.000 1.031 151 T CB 1.694 70.543 68.868 -0.032 0.000 1.046 151 T HN 1.175 nan 8.240 nan 0.000 0.479 152 V N 2.333 122.225 119.914 -0.035 0.000 2.638 152 V HA 0.770 4.889 4.120 -0.002 0.000 0.306 152 V C -0.016 176.056 176.094 -0.036 0.000 1.052 152 V CA -0.805 61.447 62.300 -0.080 0.000 0.885 152 V CB 1.705 33.489 31.823 -0.065 0.000 0.999 152 V HN 1.320 nan 8.190 nan 0.000 0.424 153 S N 2.259 117.893 115.700 -0.109 0.000 2.704 153 S HA 0.862 5.331 4.470 -0.002 0.000 0.296 153 S C -1.768 172.772 174.600 -0.100 0.000 1.138 153 S CA -0.805 57.401 58.200 0.011 0.000 0.875 153 S CB 2.056 65.270 63.200 0.023 0.000 1.151 153 S HN 0.540 nan 8.310 nan 0.000 0.500 154 W N 0.514 121.845 121.300 0.051 0.000 2.785 154 W HA 0.549 5.208 4.660 -0.002 0.000 0.333 154 W C -0.197 176.360 176.519 0.064 0.000 1.062 154 W CA -0.310 57.078 57.345 0.072 0.000 1.233 154 W CB 0.949 30.471 29.460 0.103 0.000 1.413 154 W HN 0.820 nan 8.180 nan 0.000 0.489 155 N N 1.631 120.502 118.700 0.285 0.000 2.716 155 N HA -0.238 4.501 4.740 -0.002 0.000 0.250 155 N C 0.032 175.600 175.510 0.097 0.000 1.033 155 N CA 1.744 54.891 53.050 0.162 0.000 0.727 155 N CB -1.636 36.946 38.487 0.159 0.000 0.950 155 N HN 0.529 nan 8.380 nan 0.000 0.541 156 S N -2.658 113.082 115.700 0.067 0.000 3.682 156 S HA -0.118 4.351 4.470 -0.002 0.000 0.354 156 S C 1.395 176.027 174.600 0.053 0.000 1.034 156 S CA 1.681 59.904 58.200 0.038 0.000 1.084 156 S CB -1.590 61.622 63.200 0.021 0.000 0.903 156 S HN 1.529 nan 8.310 nan 0.000 0.470 157 G N -0.089 108.762 108.800 0.085 0.000 2.267 157 G HA2 -0.239 3.720 3.960 -0.002 0.000 0.257 157 G HA3 -0.239 3.720 3.960 -0.002 0.000 0.257 157 G C 0.965 175.915 174.900 0.083 0.000 0.998 157 G CA 0.950 46.100 45.100 0.083 0.000 0.620 157 G HN 1.808 nan 8.290 nan 0.000 0.529 158 A N -0.847 122.021 122.820 0.079 0.000 2.067 158 A HA 0.507 4.826 4.320 -0.002 0.000 0.219 158 A C 1.211 178.843 177.584 0.081 0.000 1.158 158 A CA 1.740 53.815 52.037 0.064 0.000 0.661 158 A CB 0.028 19.057 19.000 0.048 0.000 0.801 158 A HN 1.391 nan 8.150 nan 0.000 0.452 159 L N -0.526 120.773 121.223 0.127 0.000 2.294 159 L HA 0.569 4.908 4.340 -0.002 0.000 0.283 159 L C 0.631 177.580 176.870 0.132 0.000 1.015 159 L CA 0.774 55.696 54.840 0.136 0.000 0.831 159 L CB 1.284 43.467 42.059 0.207 0.000 1.217 159 L HN 0.084 nan 8.230 nan 0.000 0.420 160 T N 0.767 115.368 114.554 0.078 0.000 2.966 160 T HA 0.172 4.521 4.350 -0.002 0.000 0.254 160 T C 0.500 175.214 174.700 0.023 0.000 0.961 160 T CA 0.576 62.714 62.100 0.064 0.000 0.915 160 T CB 0.073 68.973 68.868 0.054 0.000 1.186 160 T HN 0.541 nan 8.240 nan 0.000 0.505 161 S N 0.291 115.996 115.700 0.008 0.000 2.499 161 S HA 0.492 4.961 4.470 -0.002 0.000 0.275 161 S C 1.315 175.889 174.600 -0.044 0.000 1.257 161 S CA 0.709 58.900 58.200 -0.015 0.000 1.050 161 S CB -0.095 63.100 63.200 -0.008 0.000 0.937 161 S HN 1.165 nan 8.310 nan 0.000 0.490 162 G N 3.069 111.838 108.800 -0.053 0.000 2.143 162 G HA2 -0.202 3.757 3.960 -0.002 0.000 0.249 162 G HA3 -0.202 3.757 3.960 -0.002 0.000 0.249 162 G C 0.018 174.864 174.900 -0.091 0.000 0.981 162 G CA 0.082 45.138 45.100 -0.073 0.000 0.665 162 G HN 0.921 nan 8.290 nan 0.000 0.528 163 V N 0.388 120.263 119.914 -0.065 0.000 2.607 163 V HA 0.643 4.762 4.120 -0.002 0.000 0.289 163 V C 0.327 176.467 176.094 0.076 0.000 1.053 163 V CA -0.132 62.149 62.300 -0.032 0.000 0.996 163 V CB 1.730 33.581 31.823 0.048 0.000 0.995 163 V HN 0.459 nan 8.190 nan 0.000 0.476 164 H N 1.793 120.864 119.070 0.001 0.000 3.224 164 H HA 0.355 4.910 4.556 -0.002 0.000 0.331 164 H C -1.063 174.277 175.328 0.019 0.000 1.002 164 H CA -0.491 55.518 56.048 -0.065 0.000 1.473 164 H CB 1.361 31.024 29.762 -0.165 0.000 1.830 164 H HN 0.655 nan 8.280 nan 0.000 0.485 165 T N 5.929 120.621 114.554 0.230 0.000 2.758 165 T HA 0.232 4.581 4.350 -0.002 0.000 0.285 165 T C -0.413 174.309 174.700 0.038 0.000 0.981 165 T CA -0.363 61.842 62.100 0.176 0.000 0.965 165 T CB 0.045 69.021 68.868 0.180 0.000 0.927 165 T HN 0.225 nan 8.240 nan 0.000 0.448 166 F N 3.803 123.736 119.950 -0.028 0.000 2.375 166 F HA 0.400 4.926 4.527 -0.002 0.000 0.333 166 F C -1.703 174.126 175.800 0.049 0.000 1.104 166 F CA -2.409 55.570 58.000 -0.035 0.000 1.149 166 F CB 0.102 39.041 39.000 -0.102 0.000 1.190 166 F HN 0.336 nan 8.300 nan 0.000 0.533 167 P HA 0.135 nan 4.420 nan 0.000 0.266 167 P C -0.825 176.588 177.300 0.188 0.000 1.195 167 P CA -0.151 63.051 63.100 0.171 0.000 0.768 167 P CB 0.500 32.284 31.700 0.141 0.000 0.838 168 A N 2.875 125.802 122.820 0.178 0.000 2.425 168 A HA 0.279 4.598 4.320 -0.002 0.000 0.242 168 A C -0.068 177.636 177.584 0.200 0.000 1.077 168 A CA -0.169 51.991 52.037 0.204 0.000 0.781 168 A CB 0.132 19.271 19.000 0.231 0.000 1.020 168 A HN 0.446 nan 8.150 nan 0.000 0.494 169 V N 3.177 123.191 119.914 0.167 0.000 2.435 169 V HA 0.522 4.641 4.120 -0.002 0.000 0.290 169 V C -0.660 175.491 176.094 0.095 0.000 1.030 169 V CA -0.783 61.587 62.300 0.115 0.000 0.881 169 V CB 1.289 33.143 31.823 0.051 0.000 0.983 169 V HN 0.893 nan 8.190 nan 0.000 0.445 170 L N 7.451 128.699 121.223 0.042 0.000 2.261 170 L HA 0.489 4.828 4.340 -0.002 0.000 0.289 170 L C 0.265 177.030 176.870 -0.175 0.000 1.059 170 L CA 0.414 55.123 54.840 -0.219 0.000 0.816 170 L CB 0.967 42.892 42.059 -0.223 0.000 1.191 170 L HN 0.795 nan 8.230 nan 0.000 0.431 171 Q N 1.994 121.672 119.800 -0.203 0.000 2.396 171 Q HA 0.191 4.530 4.340 -0.002 0.000 0.221 171 Q C 1.272 177.194 176.000 -0.131 0.000 1.025 171 Q CA 0.344 56.068 55.803 -0.131 0.000 0.946 171 Q CB 0.684 29.354 28.738 -0.112 0.000 1.224 171 Q HN 0.819 nan 8.270 nan 0.000 0.539 172 S N -0.582 115.064 115.700 -0.090 0.000 2.447 172 S HA -0.170 4.299 4.470 -0.002 0.000 0.233 172 S C 1.829 176.375 174.600 -0.089 0.000 1.006 172 S CA 1.218 59.371 58.200 -0.078 0.000 0.957 172 S CB -0.357 62.809 63.200 -0.055 0.000 0.773 172 S HN 0.669 nan 8.310 nan 0.000 0.507 173 S N 0.806 116.449 115.700 -0.096 0.000 2.474 173 S HA 0.313 4.782 4.470 -0.002 0.000 0.235 173 S C 1.749 176.270 174.600 -0.132 0.000 0.997 173 S CA 0.829 58.971 58.200 -0.097 0.000 0.949 173 S CB -0.872 62.279 63.200 -0.081 0.000 0.766 173 S HN 1.573 nan 8.310 nan 0.000 0.517 174 G N 0.237 108.935 108.800 -0.169 0.000 2.179 174 G HA2 -0.160 3.799 3.960 -0.002 0.000 0.220 174 G HA3 -0.160 3.799 3.960 -0.002 0.000 0.220 174 G C -0.138 174.618 174.900 -0.241 0.000 0.990 174 G CA 0.077 45.047 45.100 -0.218 0.000 0.646 174 G HN 0.520 nan 8.290 nan 0.000 0.517 175 L N -0.315 120.777 121.223 -0.218 0.000 2.334 175 L HA 0.772 5.111 4.340 -0.002 0.000 0.270 175 L C 0.274 176.929 176.870 -0.358 0.000 1.018 175 L CA -1.558 53.180 54.840 -0.170 0.000 0.811 175 L CB 1.055 43.068 42.059 -0.077 0.000 1.271 175 L HN 0.059 nan 8.230 nan 0.000 0.443 176 Y N -0.488 119.594 120.300 -0.363 0.000 2.496 176 Y HA 0.558 5.108 4.550 -0.001 0.000 0.331 176 Y C 0.167 175.663 175.900 -0.674 0.000 1.140 176 Y CA -0.434 57.323 58.100 -0.572 0.000 1.166 176 Y CB 2.122 40.062 38.460 -0.867 0.000 1.249 176 Y HN 0.429 nan 8.280 nan 0.000 0.479 177 S N 1.932 117.545 115.700 -0.144 0.000 2.536 177 S HA 0.745 5.214 4.470 -0.002 0.000 0.271 177 S C -1.769 172.922 174.600 0.150 0.000 1.134 177 S CA -0.752 57.465 58.200 0.029 0.000 0.897 177 S CB 1.688 64.908 63.200 0.034 0.000 1.094 177 S HN 0.538 nan 8.310 nan 0.000 0.473 178 L N -0.565 120.802 121.223 0.240 0.000 2.491 178 L HA 1.002 5.341 4.340 -0.002 0.000 0.254 178 L C -0.732 176.240 176.870 0.170 0.000 1.048 178 L CA -0.481 54.484 54.840 0.209 0.000 0.855 178 L CB 1.467 43.681 42.059 0.257 0.000 1.466 178 L HN 0.477 nan 8.230 nan 0.000 0.409 179 S N -0.079 115.716 115.700 0.159 0.000 2.570 179 S HA 0.830 5.299 4.470 -0.002 0.000 0.286 179 S C -1.075 173.681 174.600 0.260 0.000 1.099 179 S CA -0.611 57.679 58.200 0.150 0.000 0.913 179 S CB 1.705 64.919 63.200 0.024 0.000 1.085 179 S HN 0.878 nan 8.310 nan 0.000 0.480 180 S N 1.710 117.583 115.700 0.290 0.000 2.594 180 S HA 0.737 5.206 4.470 -0.002 0.000 0.296 180 S C -0.830 174.070 174.600 0.500 0.000 1.124 180 S CA -0.595 57.852 58.200 0.413 0.000 1.011 180 S CB 0.440 63.887 63.200 0.411 0.000 1.016 180 S HN 0.758 nan 8.310 nan 0.000 0.485 181 V N 2.343 122.485 119.914 0.380 0.000 3.001 181 V HA 0.992 5.111 4.120 -0.002 0.000 0.314 181 V C -0.604 175.450 176.094 -0.066 0.000 1.099 181 V CA -0.789 61.614 62.300 0.172 0.000 0.989 181 V CB 1.521 33.445 31.823 0.169 0.000 1.040 181 V HN 0.750 nan 8.190 nan 0.000 0.434 182 V N 1.852 121.548 119.914 -0.362 0.000 2.668 182 V HA 0.650 4.769 4.120 -0.002 0.000 0.304 182 V C -0.202 175.673 176.094 -0.366 0.000 1.071 182 V CA 0.196 62.210 62.300 -0.476 0.000 0.894 182 V CB 2.386 33.622 31.823 -0.979 0.000 1.008 182 V HN 1.175 nan 8.190 nan 0.000 0.425 183 T N 6.649 121.069 114.554 -0.224 0.000 2.771 183 T HA 0.636 4.985 4.350 -0.002 0.000 0.291 183 T C -0.281 174.309 174.700 -0.183 0.000 0.954 183 T CA -0.063 61.934 62.100 -0.172 0.000 1.045 183 T CB 1.114 69.929 68.868 -0.087 0.000 0.917 183 T HN 1.214 nan 8.240 nan 0.000 0.484 184 V N 1.395 121.189 119.914 -0.199 0.000 3.040 184 V HA 0.795 4.914 4.120 -0.002 0.000 0.312 184 V C -2.914 173.130 176.094 -0.082 0.000 1.115 184 V CA -3.259 58.950 62.300 -0.152 0.000 0.998 184 V CB 2.136 33.797 31.823 -0.269 0.000 1.042 184 V HN 0.537 nan 8.190 nan 0.000 0.433 185 P HA 0.165 nan 4.420 nan 0.000 0.266 185 P C 0.896 178.196 177.300 0.000 0.000 1.215 185 P CA 0.388 63.483 63.100 -0.008 0.000 0.763 185 P CB 1.395 33.101 31.700 0.010 0.000 0.806 186 S N 3.075 118.769 115.700 -0.009 0.000 2.399 186 S HA -0.243 4.226 4.470 -0.002 0.000 0.235 186 S C 2.035 176.648 174.600 0.022 0.000 1.063 186 S CA 2.434 60.634 58.200 -0.001 0.000 1.070 186 S CB -0.904 62.295 63.200 -0.002 0.000 0.904 186 S HN 0.763 nan 8.310 nan 0.000 0.456 187 S N 2.063 117.778 115.700 0.025 0.000 2.383 187 S HA -0.156 4.313 4.470 -0.002 0.000 0.229 187 S C 1.978 176.610 174.600 0.053 0.000 1.030 187 S CA 1.497 59.717 58.200 0.033 0.000 1.002 187 S CB -0.866 62.349 63.200 0.025 0.000 0.829 187 S HN 0.677 nan 8.310 nan 0.000 0.467 188 S N 2.118 117.863 115.700 0.075 0.000 2.442 188 S HA 0.024 4.493 4.470 -0.002 0.000 0.236 188 S C 1.678 176.381 174.600 0.171 0.000 1.007 188 S CA 0.798 59.067 58.200 0.116 0.000 0.965 188 S CB -0.798 62.501 63.200 0.165 0.000 0.773 188 S HN 0.302 nan 8.310 nan 0.000 0.504 189 L N 2.258 123.580 121.223 0.165 0.000 2.089 189 L HA -0.007 4.332 4.340 -0.002 0.000 0.213 189 L C 2.406 179.354 176.870 0.130 0.000 1.079 189 L CA 1.775 56.723 54.840 0.180 0.000 0.758 189 L CB -1.348 40.763 42.059 0.087 0.000 0.891 189 L HN 0.554 nan 8.230 nan 0.000 0.433 190 G N -3.432 105.418 108.800 0.082 0.000 3.088 190 G HA2 0.047 4.006 3.960 -0.002 0.000 0.217 190 G HA3 0.047 4.006 3.960 -0.002 0.000 0.217 190 G C 1.185 176.109 174.900 0.039 0.000 1.159 190 G CA 0.776 45.909 45.100 0.055 0.000 0.760 190 G HN 0.442 nan 8.290 nan 0.000 0.550 191 T N -3.843 110.735 114.554 0.040 0.000 3.016 191 T HA 0.343 4.692 4.350 -0.002 0.000 0.271 191 T C 0.346 175.033 174.700 -0.022 0.000 0.968 191 T CA -0.190 61.918 62.100 0.012 0.000 0.891 191 T CB 0.484 69.361 68.868 0.015 0.000 1.149 191 T HN 0.257 nan 8.240 nan 0.000 0.524 192 Q N 0.372 120.145 119.800 -0.044 0.000 2.418 192 Q HA 0.527 4.866 4.340 -0.002 0.000 0.282 192 Q C -1.669 174.158 176.000 -0.289 0.000 1.044 192 Q CA -0.574 55.118 55.803 -0.186 0.000 0.813 192 Q CB 2.281 30.852 28.738 -0.278 0.000 1.428 192 Q HN 0.154 nan 8.270 nan 0.000 0.402 193 T N 2.215 116.570 114.554 -0.332 0.000 2.875 193 T HA 0.498 4.847 4.350 -0.002 0.000 0.284 193 T C -1.475 172.966 174.700 -0.432 0.000 0.995 193 T CA -0.039 61.920 62.100 -0.236 0.000 1.060 193 T CB 0.281 69.095 68.868 -0.089 0.000 0.967 193 T HN 0.328 nan 8.240 nan 0.000 0.476 194 Y N 2.031 122.406 120.300 0.125 0.000 2.350 194 Y HA 0.631 5.180 4.550 -0.002 0.000 0.338 194 Y C 0.044 176.109 175.900 0.274 0.000 0.961 194 Y CA -1.072 57.161 58.100 0.222 0.000 1.100 194 Y CB 1.173 39.756 38.460 0.205 0.000 1.179 194 Y HN 0.417 nan 8.280 nan 0.000 0.454 195 I N 3.813 124.640 120.570 0.429 0.000 2.512 195 I HA 0.318 4.487 4.170 -0.002 0.000 0.287 195 I C -0.760 175.326 176.117 -0.052 0.000 1.069 195 I CA -0.890 60.516 61.300 0.176 0.000 1.056 195 I CB 1.405 39.445 38.000 0.067 0.000 1.229 195 I HN 0.676 nan 8.210 nan 0.000 0.429 196 c N 3.022 121.314 118.600 -0.514 0.000 2.388 196 c HA 0.561 5.130 4.570 -0.002 0.000 0.362 196 c C -0.024 173.753 174.090 -0.521 0.000 1.266 196 c CA -0.692 54.978 56.329 -1.098 0.000 2.028 196 c CB -0.394 41.161 42.510 -1.592 0.000 2.440 196 c HN 0.809 nan 8.230 nan 0.000 0.547 197 N N 2.247 120.689 118.700 -0.431 0.000 2.501 197 N HA 0.505 5.244 4.740 -0.002 0.000 0.245 197 N C -0.861 174.517 175.510 -0.220 0.000 0.974 197 N CA -0.435 52.473 53.050 -0.236 0.000 0.941 197 N CB 1.525 39.926 38.487 -0.143 0.000 1.122 197 N HN 0.645 nan 8.380 nan 0.000 0.507 198 V N 2.218 122.016 119.914 -0.193 0.000 2.439 198 V HA 0.318 4.437 4.120 -0.002 0.000 0.282 198 V C 0.068 176.093 176.094 -0.115 0.000 1.039 198 V CA -0.752 61.451 62.300 -0.162 0.000 0.913 198 V CB 1.131 32.854 31.823 -0.167 0.000 0.983 198 V HN 0.754 nan 8.190 nan 0.000 0.460 199 N N 3.073 121.713 118.700 -0.101 0.000 2.399 199 N HA 0.311 5.050 4.740 -0.002 0.000 0.284 199 N C -1.136 174.345 175.510 -0.049 0.000 1.025 199 N CA -0.544 52.465 53.050 -0.069 0.000 0.885 199 N CB 1.214 39.662 38.487 -0.064 0.000 1.339 199 N HN 0.931 nan 8.380 nan 0.000 0.487 200 H N 4.564 123.539 119.070 -0.158 0.000 2.541 200 H HA 0.135 4.690 4.556 -0.002 0.000 0.246 200 H C 0.277 175.537 175.328 -0.114 0.000 1.341 200 H CA -0.522 55.414 56.048 -0.185 0.000 1.469 200 H CB 0.831 30.459 29.762 -0.222 0.000 1.472 200 H HN 0.530 nan 8.280 nan 0.000 0.503 201 K N 2.694 122.941 120.400 -0.255 0.000 2.113 201 K HA -0.084 4.235 4.320 -0.002 0.000 0.208 201 K C -1.072 175.339 176.600 -0.316 0.000 1.047 201 K CA 0.881 57.030 56.287 -0.230 0.000 0.928 201 K CB -0.790 31.617 32.500 -0.156 0.000 0.716 201 K HN 0.524 nan 8.250 nan 0.000 0.446 202 P HA -0.099 nan 4.420 nan 0.000 0.218 202 P C 0.924 178.063 177.300 -0.268 0.000 1.148 202 P CA 1.520 64.374 63.100 -0.410 0.000 0.822 202 P CB 0.039 31.447 31.700 -0.486 0.000 0.784 203 S N -2.889 112.630 115.700 -0.301 0.000 2.568 203 S HA 0.120 4.589 4.470 -0.002 0.000 0.232 203 S C 0.402 174.995 174.600 -0.012 0.000 0.975 203 S CA -0.467 57.723 58.200 -0.016 0.000 0.949 203 S CB -1.034 62.293 63.200 0.212 0.000 0.829 203 S HN 0.011 nan 8.310 nan 0.000 0.479 204 N N 1.394 120.052 118.700 -0.071 0.000 2.714 204 N HA -0.118 4.621 4.740 -0.002 0.000 0.253 204 N C -1.041 174.461 175.510 -0.013 0.000 1.024 204 N CA 1.364 54.389 53.050 -0.043 0.000 0.726 204 N CB -1.860 36.611 38.487 -0.027 0.000 0.908 204 N HN 0.537 nan 8.380 nan 0.000 0.542 205 T N 0.791 115.345 114.554 0.000 0.000 2.848 205 T HA 0.509 4.858 4.350 -0.002 0.000 0.285 205 T C 0.168 174.865 174.700 -0.004 0.000 0.995 205 T CA -0.602 61.508 62.100 0.016 0.000 0.970 205 T CB 2.438 71.343 68.868 0.062 0.000 0.976 205 T HN 0.030 nan 8.240 nan 0.000 0.441 206 K N 1.834 122.220 120.400 -0.024 0.000 2.427 206 K HA 0.770 5.089 4.320 -0.002 0.000 0.252 206 K C -1.486 175.080 176.600 -0.056 0.000 0.931 206 K CA -0.868 55.392 56.287 -0.044 0.000 0.793 206 K CB 2.679 35.153 32.500 -0.043 0.000 1.211 206 K HN 0.283 nan 8.250 nan 0.000 0.426 207 V N 2.145 122.011 119.914 -0.080 0.000 2.686 207 V HA 0.249 4.368 4.120 -0.002 0.000 0.306 207 V C -1.299 174.728 176.094 -0.113 0.000 1.065 207 V CA -0.934 61.309 62.300 -0.095 0.000 0.894 207 V CB 2.088 33.842 31.823 -0.115 0.000 1.004 207 V HN 0.715 nan 8.190 nan 0.000 0.424 208 D N 3.637 123.980 120.400 -0.096 0.000 2.472 208 D HA 0.337 4.976 4.640 -0.002 0.000 0.234 208 D C -0.320 175.925 176.300 -0.091 0.000 1.088 208 D CA -0.524 53.416 54.000 -0.100 0.000 0.882 208 D CB 1.904 42.664 40.800 -0.066 0.000 1.037 208 D HN 0.302 nan 8.370 nan 0.000 0.520 209 K N 1.811 122.137 120.400 -0.122 0.000 2.234 209 K HA 0.196 4.515 4.320 -0.002 0.000 0.277 209 K C -0.263 176.317 176.600 -0.033 0.000 1.038 209 K CA -0.623 55.612 56.287 -0.087 0.000 0.888 209 K CB 0.931 33.363 32.500 -0.112 0.000 1.091 209 K HN 0.040 nan 8.250 nan 0.000 0.467 210 K N 3.153 123.562 120.400 0.015 0.000 2.249 210 K HA 0.276 4.595 4.320 -0.002 0.000 0.280 210 K C -1.076 175.593 176.600 0.116 0.000 1.033 210 K CA -0.587 55.744 56.287 0.074 0.000 0.946 210 K CB 0.764 33.300 32.500 0.059 0.000 1.005 210 K HN 0.355 nan 8.250 nan 0.000 0.469 211 V N 5.138 125.171 119.914 0.200 0.000 2.326 211 V HA 0.234 4.353 4.120 -0.002 0.000 0.281 211 V C -0.448 175.767 176.094 0.201 0.000 1.015 211 V CA -0.719 61.711 62.300 0.217 0.000 0.823 211 V CB 1.062 33.080 31.823 0.324 0.000 1.009 211 V HN 0.827 nan 8.190 nan 0.000 0.436 212 E N 4.914 125.199 120.200 0.142 0.000 2.232 212 E HA 0.478 4.827 4.350 -0.002 0.000 0.264 212 E C -2.610 174.048 176.600 0.097 0.000 0.973 212 E CA -2.184 54.289 56.400 0.122 0.000 0.849 212 E CB 1.583 31.339 29.700 0.093 0.000 1.198 212 E HN 0.386 nan 8.360 nan 0.000 0.407 213 P HA 0.020 nan 4.420 nan 0.000 0.271 213 P C -0.837 176.493 177.300 0.051 0.000 1.226 213 P CA 0.129 63.265 63.100 0.061 0.000 0.765 213 P CB 0.382 32.116 31.700 0.057 0.000 0.835 214 K N 2.281 122.707 120.400 0.043 0.000 2.412 214 K HA 0.208 4.526 4.320 -0.002 0.000 0.284 214 K C -0.496 176.122 176.600 0.031 0.000 1.046 214 K CA 0.273 56.583 56.287 0.038 0.000 0.999 214 K CB 0.044 32.563 32.500 0.033 0.000 0.941 214 K HN 0.325 nan 8.250 nan 0.000 0.474 215 S N 4.100 119.818 115.700 0.030 0.000 2.406 215 S HA 0.197 4.666 4.470 -0.002 0.000 0.224 215 S C -0.360 174.253 174.600 0.021 0.000 1.426 215 S CA -0.901 57.314 58.200 0.025 0.000 1.179 215 S CB 0.224 63.440 63.200 0.026 0.000 1.042 215 S HN 0.621 nan 8.310 nan 0.000 0.479 216 C N 0.000 119.310 119.300 0.017 0.000 2.653 216 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 216 C CA 0.000 59.027 59.018 0.014 0.000 1.963 216 C CB 0.000 27.747 27.740 0.011 0.000 2.134 216 C HN 0.000 nan 8.230 nan 0.000 0.568