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 1fva_1_A DATA FIRST_RESID 29 DATA SEQUENCE VSPQEALPGR KEPLVVAAKH HVNGNRTVEP FPEGTQMAVF GMGCFWGAER DATA SEQUENCE KFWTLKGVYS TQVGFAGGYT PNPTYKEVCS GKTGHAEVVR VVFQPEHISF DATA SEQUENCE EELLKVFWEN HDPTQGMRQG NDHGSQYRSA IYPTSAEHVG AALKSKEDYQ DATA SEQUENCE KVLSEHGFGL ITTDIREGQT FYYAEDYHQQ YLSKDPDGYC GLGGTGVSCP 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 29 V HA 0.000 nan 4.120 nan 0.000 0.244 29 V C 0.000 176.191 176.094 0.161 0.000 1.182 29 V CA 0.000 62.368 62.300 0.114 0.000 1.235 29 V CB 0.000 31.885 31.823 0.103 0.000 1.184 30 S N 7.099 122.812 115.700 0.021 0.000 2.533 30 S HA 0.266 4.720 4.470 -0.026 0.000 0.282 30 S C -1.980 172.435 174.600 -0.309 0.000 1.304 30 S CA -0.841 57.305 58.200 -0.089 0.000 1.063 30 S CB 1.030 64.184 63.200 -0.076 0.000 0.881 30 S HN 0.709 nan 8.310 nan 0.000 0.493 31 P HA -0.091 nan 4.420 nan 0.000 0.226 31 P C 0.835 177.853 177.300 -0.470 0.000 1.146 31 P CA 0.974 63.424 63.100 -1.082 0.000 0.773 31 P CB 0.082 31.178 31.700 -1.005 0.000 0.772 32 Q N -0.659 118.974 119.800 -0.278 0.000 2.250 32 Q HA -0.042 4.282 4.340 -0.026 0.000 0.200 32 Q C 1.776 177.703 176.000 -0.121 0.000 0.941 32 Q CA 1.064 56.771 55.803 -0.160 0.000 0.872 32 Q CB -0.159 28.513 28.738 -0.109 0.000 0.965 32 Q HN 0.289 nan 8.270 nan 0.000 0.480 33 E N 0.079 120.210 120.200 -0.116 0.000 2.452 33 E HA 0.196 4.530 4.350 -0.026 0.000 0.197 33 E C -0.222 176.345 176.600 -0.056 0.000 1.022 33 E CA 0.047 56.405 56.400 -0.069 0.000 0.890 33 E CB 0.478 30.151 29.700 -0.044 0.000 0.918 33 E HN 0.251 nan 8.360 nan 0.000 0.496 34 A N 1.100 123.875 122.820 -0.075 0.000 2.498 34 A HA 0.134 4.438 4.320 -0.026 0.000 0.239 34 A C 0.044 177.619 177.584 -0.014 0.000 1.068 34 A CA -0.204 51.831 52.037 -0.003 0.000 0.766 34 A CB 0.054 19.120 19.000 0.111 0.000 1.003 34 A HN 0.210 nan 8.150 nan 0.000 0.497 35 L N 3.326 124.547 121.223 -0.004 0.000 2.514 35 L HA 0.094 4.418 4.340 -0.026 0.000 0.280 35 L C -1.005 175.861 176.870 -0.007 0.000 1.223 35 L CA -1.106 53.726 54.840 -0.013 0.000 0.864 35 L CB 0.450 42.496 42.059 -0.023 0.000 1.118 35 L HN 0.606 nan 8.230 nan 0.000 0.494 36 P HA -0.053 nan 4.420 nan 0.000 0.226 36 P C 1.089 178.382 177.300 -0.013 0.000 1.153 36 P CA 1.172 64.266 63.100 -0.010 0.000 0.777 36 P CB 0.254 31.947 31.700 -0.012 0.000 0.794 37 G N 1.497 110.283 108.800 -0.024 0.000 2.646 37 G HA2 -0.308 3.637 3.960 -0.026 0.000 0.324 37 G HA3 -0.308 3.637 3.960 -0.026 0.000 0.324 37 G C 0.140 175.019 174.900 -0.034 0.000 1.195 37 G CA 1.303 46.376 45.100 -0.045 0.000 0.976 37 G HN 0.775 nan 8.290 nan 0.000 0.546 38 R N -1.186 119.291 120.500 -0.039 0.000 3.084 38 R HA 0.303 4.627 4.340 -0.026 0.000 0.280 38 R C 0.305 176.602 176.300 -0.005 0.000 0.935 38 R CA 0.205 56.296 56.100 -0.015 0.000 0.815 38 R CB -0.255 30.039 30.300 -0.010 0.000 1.457 38 R HN 0.729 nan 8.270 nan 0.000 0.499 39 K N -0.184 120.225 120.400 0.014 0.000 2.352 39 K HA 0.266 4.570 4.320 -0.026 0.000 0.194 39 K C -0.239 176.385 176.600 0.040 0.000 1.038 39 K CA 0.375 56.683 56.287 0.035 0.000 1.023 39 K CB 0.264 32.785 32.500 0.035 0.000 0.840 39 K HN 0.444 nan 8.250 nan 0.000 0.519 40 E N 3.256 123.472 120.200 0.027 0.000 1.932 40 E HA 0.129 4.464 4.350 -0.026 0.000 0.275 40 E C -2.378 174.244 176.600 0.037 0.000 1.159 40 E CA -2.295 54.123 56.400 0.030 0.000 0.905 40 E CB 0.434 30.148 29.700 0.023 0.000 1.059 40 E HN 0.141 nan 8.360 nan 0.000 0.400 41 P HA 0.019 nan 4.420 nan 0.000 0.275 41 P C -0.227 177.103 177.300 0.050 0.000 1.228 41 P CA -0.221 62.927 63.100 0.080 0.000 0.786 41 P CB 0.689 32.446 31.700 0.095 0.000 0.927 42 L N 1.487 122.749 121.223 0.066 0.000 2.473 42 L HA 0.231 4.556 4.340 -0.026 0.000 0.268 42 L C 0.480 177.338 176.870 -0.020 0.000 1.215 42 L CA -0.438 54.427 54.840 0.042 0.000 0.823 42 L CB 0.257 42.363 42.059 0.077 0.000 1.099 42 L HN 0.198 nan 8.230 nan 0.000 0.483 43 V N 0.709 120.601 119.914 -0.036 0.000 2.555 43 V HA 0.730 4.834 4.120 -0.026 0.000 0.302 43 V C -0.099 175.942 176.094 -0.088 0.000 1.038 43 V CA -0.739 61.513 62.300 -0.081 0.000 0.887 43 V CB 1.430 33.222 31.823 -0.053 0.000 0.991 43 V HN 0.587 nan 8.190 nan 0.000 0.434 44 V N 1.085 120.915 119.914 -0.139 0.000 3.155 44 V HA 1.044 5.148 4.120 -0.026 0.000 0.313 44 V C 0.442 176.494 176.094 -0.070 0.000 1.162 44 V CA -0.503 61.744 62.300 -0.089 0.000 1.048 44 V CB 1.625 33.421 31.823 -0.045 0.000 1.092 44 V HN 1.660 nan 8.190 nan 0.000 0.447 45 A N 0.706 123.506 122.820 -0.033 0.000 2.386 45 A HA 0.728 5.032 4.320 -0.026 0.000 0.248 45 A C 1.184 178.764 177.584 -0.006 0.000 1.082 45 A CA 0.165 52.190 52.037 -0.020 0.000 0.789 45 A CB 0.650 19.643 19.000 -0.011 0.000 1.025 45 A HN 2.190 nan 8.150 nan 0.000 0.490 46 A N 0.850 123.667 122.820 -0.006 0.000 2.275 46 A HA 0.323 4.627 4.320 -0.026 0.000 0.212 46 A C 0.803 178.416 177.584 0.049 0.000 1.201 46 A CA 0.623 52.666 52.037 0.010 0.000 0.843 46 A CB -0.087 18.902 19.000 -0.018 0.000 0.873 46 A HN 0.577 nan 8.150 nan 0.000 0.492 47 K N 0.388 120.812 120.400 0.041 0.000 2.221 47 K HA 0.300 4.604 4.320 -0.026 0.000 0.258 47 K C -0.390 176.247 176.600 0.061 0.000 0.944 47 K CA -0.642 55.678 56.287 0.055 0.000 0.823 47 K CB 0.571 33.086 32.500 0.025 0.000 1.113 47 K HN 0.366 nan 8.250 nan 0.000 0.431 48 H N 2.968 122.023 119.070 -0.025 0.000 2.964 48 H HA -0.067 4.480 4.556 -0.015 0.000 0.328 48 H C 0.829 176.099 175.328 -0.096 0.000 1.030 48 H CA 1.104 57.113 56.048 -0.065 0.000 1.445 48 H CB 0.643 30.331 29.762 -0.125 0.000 1.449 48 H HN 0.736 nan 8.280 nan 0.000 0.581 49 H N 3.769 122.540 119.070 -0.498 0.000 2.456 49 H HA -0.093 4.449 4.556 -0.024 0.000 0.296 49 H C 1.226 176.360 175.328 -0.325 0.000 1.079 49 H CA 1.775 57.589 56.048 -0.390 0.000 1.322 49 H CB 0.728 30.223 29.762 -0.445 0.000 1.388 49 H HN 0.396 nan 8.280 nan 0.000 0.538 50 V N 1.098 120.812 119.914 -0.333 0.000 2.581 50 V HA -0.120 3.984 4.120 -0.026 0.000 0.240 50 V C 1.624 177.673 176.094 -0.076 0.000 1.054 50 V CA 1.432 63.582 62.300 -0.250 0.000 1.076 50 V CB -0.073 31.486 31.823 -0.440 0.000 0.748 50 V HN 0.526 nan 8.190 nan 0.000 0.474 51 N N 0.207 118.961 118.700 0.090 0.000 2.184 51 N HA 0.217 4.941 4.740 -0.026 0.000 0.206 51 N C 1.370 176.826 175.510 -0.090 0.000 1.151 51 N CA 0.742 53.740 53.050 -0.087 0.000 0.878 51 N CB 0.721 39.076 38.487 -0.220 0.000 1.014 51 N HN 0.397 nan 8.380 nan 0.000 0.512 52 G N -0.279 108.502 108.800 -0.031 0.000 2.175 52 G HA2 -0.345 3.599 3.960 -0.026 0.000 0.265 52 G HA3 -0.345 3.599 3.960 -0.026 0.000 0.265 52 G C -0.192 174.683 174.900 -0.042 0.000 0.979 52 G CA 0.368 45.448 45.100 -0.033 0.000 0.663 52 G HN 0.489 nan 8.290 nan 0.000 0.533 53 N N 0.025 118.644 118.700 -0.134 0.000 2.347 53 N HA 0.384 5.109 4.740 -0.026 0.000 0.253 53 N C 0.860 176.370 175.510 0.001 0.000 1.274 53 N CA -0.393 52.517 53.050 -0.232 0.000 0.941 53 N CB 0.242 38.138 38.487 -0.986 0.000 1.200 53 N HN 0.355 nan 8.380 nan 0.000 0.514 54 R N -0.265 120.356 120.500 0.202 0.000 2.590 54 R HA 0.069 4.393 4.340 -0.026 0.000 0.274 54 R C 0.762 177.309 176.300 0.411 0.000 1.061 54 R CA 0.359 56.629 56.100 0.283 0.000 1.081 54 R CB 0.217 30.694 30.300 0.295 0.000 0.984 54 R HN 0.712 nan 8.270 nan 0.000 0.448 55 T N -2.204 112.545 114.554 0.325 0.000 3.044 55 T HA 0.179 4.513 4.350 -0.026 0.000 0.260 55 T C 0.530 175.530 174.700 0.500 0.000 1.019 55 T CA -0.288 62.085 62.100 0.456 0.000 0.921 55 T CB 0.134 69.193 68.868 0.318 0.000 1.053 55 T HN 0.368 nan 8.240 nan 0.000 0.533 56 V N -2.403 117.578 119.914 0.111 0.000 3.102 56 V HA 0.679 4.783 4.120 -0.026 0.000 0.312 56 V C -0.763 174.867 176.094 -0.774 0.000 1.135 56 V CA -1.361 60.839 62.300 -0.167 0.000 1.022 56 V CB 2.163 33.905 31.823 -0.135 0.000 1.056 56 V HN 0.022 nan 8.190 nan 0.000 0.436 57 E N 2.700 122.473 120.200 -0.712 0.000 2.418 57 E HA 0.316 4.650 4.350 -0.026 0.000 0.261 57 E C -2.353 174.011 176.600 -0.393 0.000 1.070 57 E CA -0.947 55.035 56.400 -0.697 0.000 0.931 57 E CB 0.667 30.195 29.700 -0.287 0.000 0.954 57 E HN 0.761 nan 8.360 nan 0.000 0.439 58 P HA 0.298 nan 4.420 nan 0.000 0.286 58 P C -0.787 176.297 177.300 -0.361 0.000 1.261 58 P CA -0.296 62.623 63.100 -0.302 0.000 0.821 58 P CB 0.513 32.130 31.700 -0.138 0.000 1.013 59 F N 1.471 121.387 119.950 -0.056 0.000 2.399 59 F HA 0.385 4.894 4.527 -0.031 0.000 0.328 59 F C -1.336 174.332 175.800 -0.220 0.000 1.084 59 F CA -2.139 55.782 58.000 -0.131 0.000 1.053 59 F CB 0.158 39.091 39.000 -0.111 0.000 1.209 59 F HN 0.180 nan 8.300 nan 0.000 0.502 60 P HA -0.076 nan 4.420 nan 0.000 0.267 60 P C -0.785 176.427 177.300 -0.146 0.000 1.195 60 P CA -0.111 62.854 63.100 -0.225 0.000 0.773 60 P CB 0.420 31.871 31.700 -0.415 0.000 0.837 61 E N 0.551 120.683 120.200 -0.112 0.000 2.384 61 E HA 0.315 4.649 4.350 -0.026 0.000 0.266 61 E C 1.142 177.673 176.600 -0.114 0.000 1.012 61 E CA 0.682 57.026 56.400 -0.094 0.000 0.901 61 E CB -0.406 29.252 29.700 -0.070 0.000 0.967 61 E HN 0.727 nan 8.360 nan 0.000 0.435 62 G N 2.948 111.675 108.800 -0.121 0.000 2.176 62 G HA2 -0.295 3.649 3.960 -0.026 0.000 0.253 62 G HA3 -0.295 3.649 3.960 -0.026 0.000 0.253 62 G C 0.321 175.098 174.900 -0.204 0.000 0.979 62 G CA 0.475 45.489 45.100 -0.143 0.000 0.641 62 G HN 0.796 nan 8.290 nan 0.000 0.530 63 T N -0.956 113.461 114.554 -0.229 0.000 2.874 63 T HA 0.709 5.043 4.350 -0.026 0.000 0.281 63 T C -0.008 174.438 174.700 -0.423 0.000 0.994 63 T CA -0.055 61.846 62.100 -0.331 0.000 1.015 63 T CB 2.061 70.750 68.868 -0.299 0.000 1.028 63 T HN 0.604 nan 8.240 nan 0.000 0.523 64 Q N 0.782 120.145 119.800 -0.728 0.000 2.552 64 Q HA 0.655 4.979 4.340 -0.026 0.000 0.289 64 Q C -1.105 174.605 176.000 -0.483 0.000 1.097 64 Q CA -1.137 54.282 55.803 -0.641 0.000 0.812 64 Q CB 2.270 30.635 28.738 -0.622 0.000 1.460 64 Q HN 0.664 nan 8.270 nan 0.000 0.452 65 M N 0.419 119.942 119.600 -0.128 0.000 2.530 65 M HA 0.753 5.218 4.480 -0.026 0.000 0.307 65 M C -1.238 175.100 176.300 0.063 0.000 1.161 65 M CA -0.729 54.562 55.300 -0.014 0.000 0.903 65 M CB 2.620 35.094 32.600 -0.210 0.000 1.711 65 M HN 0.807 nan 8.290 nan 0.000 0.451 66 A N 2.030 124.782 122.820 -0.113 0.000 2.414 66 A HA 0.883 5.187 4.320 -0.026 0.000 0.306 66 A C -1.354 175.804 177.584 -0.711 0.000 1.054 66 A CA -0.684 51.095 52.037 -0.431 0.000 0.724 66 A CB 1.597 20.293 19.000 -0.506 0.000 1.267 66 A HN 0.586 nan 8.150 nan 0.000 0.418 67 V N 2.005 121.419 119.914 -0.833 0.000 2.483 67 V HA 0.553 4.657 4.120 -0.026 0.000 0.297 67 V C -1.212 174.369 176.094 -0.855 0.000 1.027 67 V CA -0.181 61.737 62.300 -0.637 0.000 0.855 67 V CB 0.794 32.500 31.823 -0.196 0.000 0.995 67 V HN 0.724 nan 8.190 nan 0.000 0.424 68 F N 1.897 121.652 119.950 -0.324 0.000 2.520 68 F HA 0.741 5.250 4.527 -0.030 0.000 0.322 68 F C 0.787 176.463 175.800 -0.206 0.000 1.103 68 F CA -0.845 56.897 58.000 -0.430 0.000 0.926 68 F CB 2.260 41.002 39.000 -0.429 0.000 1.154 68 F HN 0.561 nan 8.300 nan 0.000 0.453 69 G N 2.823 111.607 108.800 -0.027 0.000 2.347 69 G HA2 0.551 4.495 3.960 -0.026 0.000 0.314 69 G HA3 0.551 4.495 3.960 -0.026 0.000 0.314 69 G C -0.396 174.538 174.900 0.057 0.000 1.126 69 G CA -0.476 44.645 45.100 0.034 0.000 0.929 69 G HN 0.751 nan 8.290 nan 0.000 0.441 70 M N 2.672 122.277 119.600 0.008 0.000 2.603 70 M HA 0.333 4.797 4.480 -0.026 0.000 0.380 70 M C 1.042 177.336 176.300 -0.010 0.000 1.158 70 M CA 0.441 55.613 55.300 -0.214 0.000 0.921 70 M CB 1.042 33.447 32.600 -0.325 0.000 1.417 70 M HN 0.920 nan 8.290 nan 0.000 0.523 71 G N 0.725 109.577 108.800 0.086 0.000 2.475 71 G HA2 -0.260 3.684 3.960 -0.026 0.000 0.223 71 G HA3 -0.260 3.684 3.960 -0.026 0.000 0.223 71 G C -0.408 174.580 174.900 0.146 0.000 1.201 71 G CA -0.508 44.693 45.100 0.168 0.000 0.962 71 G HN 0.349 nan 8.290 nan 0.000 0.586 72 C N 2.329 121.686 119.300 0.094 0.000 2.517 72 C HA 0.374 4.818 4.460 -0.026 0.000 0.403 72 C C 2.415 177.417 174.990 0.020 0.000 1.467 72 C CA 0.699 59.683 59.018 -0.057 0.000 1.542 72 C CB -1.881 25.746 27.740 -0.188 0.000 2.482 72 C HN 1.138 nan 8.230 nan 0.000 0.610 73 F N 5.388 125.313 119.950 -0.042 0.000 2.502 73 F HA 0.118 4.630 4.527 -0.024 0.000 0.298 73 F C 1.354 177.266 175.800 0.187 0.000 1.111 73 F CA -0.224 57.808 58.000 0.054 0.000 1.445 73 F CB -1.515 37.523 39.000 0.064 0.000 1.081 73 F HN 0.653 nan 8.300 nan 0.000 0.558 74 W N 1.869 123.450 121.300 0.468 0.000 2.352 74 W HA 0.116 4.760 4.660 -0.027 0.000 0.322 74 W C 2.741 179.334 176.519 0.123 0.000 1.208 74 W CA 1.438 58.953 57.345 0.284 0.000 1.286 74 W CB -1.582 28.035 29.460 0.261 0.000 1.167 74 W HN 0.171 nan 8.180 nan 0.000 0.469 75 G N -0.163 108.773 108.800 0.226 0.000 2.448 75 G HA2 -0.009 3.935 3.960 -0.026 0.000 0.218 75 G HA3 -0.009 3.935 3.960 -0.026 0.000 0.218 75 G C 1.747 176.635 174.900 -0.019 0.000 1.135 75 G CA 1.268 46.392 45.100 0.039 0.000 0.784 75 G HN 0.266 nan 8.290 nan 0.000 0.543 76 A N 0.865 123.726 122.820 0.068 0.000 1.902 76 A HA -0.055 4.249 4.320 -0.026 0.000 0.217 76 A C 2.095 179.775 177.584 0.159 0.000 1.181 76 A CA 1.984 54.081 52.037 0.100 0.000 0.623 76 A CB -0.459 18.648 19.000 0.179 0.000 0.818 76 A HN 0.455 nan 8.150 nan 0.000 0.443 77 E N -0.376 119.923 120.200 0.165 0.000 2.058 77 E HA -0.260 4.075 4.350 -0.026 0.000 0.194 77 E C 2.302 178.721 176.600 -0.302 0.000 0.997 77 E CA 1.342 57.842 56.400 0.165 0.000 0.801 77 E CB -0.176 29.736 29.700 0.353 0.000 0.746 77 E HN 0.588 nan 8.360 nan 0.000 0.450 78 R N 0.765 120.777 120.500 -0.812 0.000 2.120 78 R HA -0.151 4.174 4.340 -0.026 0.000 0.234 78 R C 1.944 177.679 176.300 -0.943 0.000 1.123 78 R CA 1.569 56.679 56.100 -1.650 0.000 0.975 78 R CB -0.013 29.700 30.300 -0.980 0.000 0.866 78 R HN 0.039 nan 8.270 nan 0.000 0.446 79 K N -0.740 119.344 120.400 -0.527 0.000 2.280 79 K HA -0.125 4.179 4.320 -0.026 0.000 0.202 79 K C 1.320 177.557 176.600 -0.604 0.000 1.047 79 K CA 1.387 57.349 56.287 -0.541 0.000 0.942 79 K CB 0.028 32.182 32.500 -0.577 0.000 0.739 79 K HN 0.206 nan 8.250 nan 0.000 0.457 80 F N -1.557 118.238 119.950 -0.258 0.000 2.653 80 F HA 0.055 4.562 4.527 -0.032 0.000 0.288 80 F C 1.694 177.493 175.800 -0.000 0.000 1.121 80 F CA -0.510 57.429 58.000 -0.101 0.000 1.384 80 F CB -0.201 38.793 39.000 -0.010 0.000 1.115 80 F HN 0.143 nan 8.300 nan 0.000 0.599 81 W N 1.103 122.533 121.300 0.216 0.000 2.468 81 W HA -0.050 4.589 4.660 -0.035 0.000 0.262 81 W C 1.623 178.172 176.519 0.050 0.000 1.241 81 W CA 1.306 58.725 57.345 0.123 0.000 1.232 81 W CB -2.156 27.425 29.460 0.201 0.000 1.124 81 W HN -0.005 nan 8.180 nan 0.000 0.597 82 T N -0.951 113.711 114.554 0.180 0.000 3.081 82 T HA 0.181 4.515 4.350 -0.026 0.000 0.255 82 T C 0.845 175.592 174.700 0.077 0.000 1.113 82 T CA -0.044 62.148 62.100 0.154 0.000 1.082 82 T CB -0.527 68.352 68.868 0.019 0.000 0.939 82 T HN 0.128 nan 8.240 nan 0.000 0.506 83 L N 2.224 123.488 121.223 0.069 0.000 2.380 83 L HA 0.307 4.632 4.340 -0.026 0.000 0.273 83 L C 0.238 177.156 176.870 0.080 0.000 1.138 83 L CA -0.854 54.019 54.840 0.056 0.000 0.832 83 L CB 0.343 42.442 42.059 0.066 0.000 1.124 83 L HN 0.112 nan 8.230 nan 0.000 0.454 84 K N 2.023 122.458 120.400 0.059 0.000 2.401 84 K HA 0.386 4.691 4.320 -0.026 0.000 0.278 84 K C 1.025 177.693 176.600 0.114 0.000 1.018 84 K CA 0.259 56.581 56.287 0.060 0.000 0.981 84 K CB 0.403 32.922 32.500 0.031 0.000 0.933 84 K HN 0.865 nan 8.250 nan 0.000 0.477 85 G N 0.918 109.802 108.800 0.140 0.000 2.213 85 G HA2 -0.242 3.702 3.960 -0.026 0.000 0.236 85 G HA3 -0.242 3.702 3.960 -0.026 0.000 0.236 85 G C -0.052 175.017 174.900 0.281 0.000 0.991 85 G CA -0.205 45.051 45.100 0.261 0.000 0.629 85 G HN 0.435 nan 8.290 nan 0.000 0.517 86 V N 2.106 122.149 119.914 0.214 0.000 2.368 86 V HA 0.388 4.493 4.120 -0.026 0.000 0.266 86 V C 1.217 177.404 176.094 0.156 0.000 1.045 86 V CA 0.114 62.545 62.300 0.218 0.000 0.899 86 V CB 0.798 32.734 31.823 0.189 0.000 1.006 86 V HN 0.380 nan 8.190 nan 0.000 0.470 87 Y N 5.147 125.488 120.300 0.069 0.000 2.163 87 Y HA -0.014 4.505 4.550 -0.050 0.000 0.288 87 Y C 1.358 177.231 175.900 -0.045 0.000 1.136 87 Y CA 1.411 59.521 58.100 0.016 0.000 1.147 87 Y CB 0.454 38.924 38.460 0.017 0.000 0.987 87 Y HN 0.733 nan 8.280 nan 0.000 0.509 88 S N -1.498 114.149 115.700 -0.089 0.000 2.636 88 S HA 0.578 5.032 4.470 -0.026 0.000 0.266 88 S C -0.740 173.853 174.600 -0.011 0.000 1.147 88 S CA -0.317 57.755 58.200 -0.214 0.000 0.815 88 S CB 1.392 64.495 63.200 -0.162 0.000 1.119 88 S HN 0.519 nan 8.310 nan 0.000 0.470 89 T N -0.786 113.851 114.554 0.137 0.000 2.903 89 T HA 0.858 5.192 4.350 -0.026 0.000 0.299 89 T C -1.342 173.497 174.700 0.231 0.000 1.093 89 T CA -0.622 61.596 62.100 0.197 0.000 1.002 89 T CB 1.757 70.861 68.868 0.394 0.000 1.127 89 T HN 0.753 nan 8.240 nan 0.000 0.488 90 Q N 0.056 119.889 119.800 0.054 0.000 2.501 90 Q HA 0.767 5.091 4.340 -0.026 0.000 0.288 90 Q C -0.883 175.132 176.000 0.024 0.000 1.051 90 Q CA -1.029 54.804 55.803 0.051 0.000 0.788 90 Q CB 2.454 31.165 28.738 -0.045 0.000 1.469 90 Q HN 0.931 nan 8.270 nan 0.000 0.416 91 V N -2.242 117.666 119.914 -0.009 0.000 2.864 91 V HA 1.076 5.181 4.120 -0.026 0.000 0.314 91 V C -0.054 175.855 176.094 -0.309 0.000 1.073 91 V CA 0.161 62.335 62.300 -0.210 0.000 0.956 91 V CB 1.406 32.740 31.823 -0.815 0.000 1.023 91 V HN 0.921 nan 8.190 nan 0.000 0.435 92 G N 1.491 110.083 108.800 -0.347 0.000 2.435 92 G HA2 0.540 4.484 3.960 -0.026 0.000 0.228 92 G HA3 0.540 4.484 3.960 -0.026 0.000 0.228 92 G C -1.825 172.601 174.900 -0.790 0.000 1.198 92 G CA -0.581 43.939 45.100 -0.966 0.000 0.948 92 G HN 0.862 nan 8.290 nan 0.000 0.487 93 F N 0.498 120.280 119.950 -0.280 0.000 2.556 93 F HA 0.848 5.361 4.527 -0.023 0.000 0.314 93 F C 0.421 176.111 175.800 -0.183 0.000 1.106 93 F CA -0.391 57.517 58.000 -0.153 0.000 0.911 93 F CB 2.617 41.461 39.000 -0.260 0.000 1.190 93 F HN 0.880 nan 8.300 nan 0.000 0.448 94 A N 0.784 123.750 122.820 0.243 0.000 2.599 94 A HA 0.717 5.021 4.320 -0.026 0.000 0.290 94 A C 0.262 177.973 177.584 0.211 0.000 1.101 94 A CA -0.378 51.785 52.037 0.210 0.000 0.674 94 A CB 1.099 20.157 19.000 0.096 0.000 1.277 94 A HN 1.792 nan 8.150 nan 0.000 0.419 95 G N -1.114 107.579 108.800 -0.178 0.000 2.147 95 G HA2 0.203 4.147 3.960 -0.026 0.000 0.244 95 G HA3 0.203 4.147 3.960 -0.026 0.000 0.244 95 G C 0.944 175.643 174.900 -0.335 0.000 1.005 95 G CA 1.099 45.943 45.100 -0.427 0.000 0.713 95 G HN 2.102 nan 8.290 nan 0.000 0.515 96 G N -1.719 106.808 108.800 -0.455 0.000 3.119 96 G HA2 0.686 4.630 3.960 -0.026 0.000 0.206 96 G HA3 0.686 4.630 3.960 -0.026 0.000 0.206 96 G C 0.334 174.585 174.900 -1.082 0.000 1.313 96 G CA -0.003 44.354 45.100 -1.238 0.000 1.010 96 G HN 0.235 nan 8.290 nan 0.000 0.578 97 Y N -0.885 119.058 120.300 -0.595 0.000 2.594 97 Y HA 0.239 4.774 4.550 -0.025 0.000 0.283 97 Y C 1.735 177.594 175.900 -0.069 0.000 1.140 97 Y CA 0.019 57.995 58.100 -0.207 0.000 1.261 97 Y CB -0.330 38.056 38.460 -0.124 0.000 1.358 97 Y HN 0.178 nan 8.280 nan 0.000 0.513 98 T N 5.408 120.003 114.554 0.070 0.000 2.736 98 T HA 0.066 4.400 4.350 -0.026 0.000 0.275 98 T C -2.585 172.116 174.700 0.003 0.000 0.962 98 T CA -0.932 61.217 62.100 0.082 0.000 1.214 98 T CB -0.017 68.873 68.868 0.037 0.000 0.904 98 T HN -0.066 nan 8.240 nan 0.000 0.529 99 P HA 0.042 nan 4.420 nan 0.000 0.268 99 P C 0.470 177.444 177.300 -0.543 0.000 1.205 99 P CA -0.217 62.651 63.100 -0.386 0.000 0.771 99 P CB 0.293 31.961 31.700 -0.054 0.000 0.858 100 N N -0.871 117.221 118.700 -1.012 0.000 2.693 100 N HA -0.152 4.572 4.740 -0.026 0.000 0.250 100 N C -1.856 173.500 175.510 -0.255 0.000 1.033 100 N CA 0.432 53.212 53.050 -0.451 0.000 0.747 100 N CB -1.415 37.026 38.487 -0.077 0.000 0.964 100 N HN 0.436 nan 8.380 nan 0.000 0.540 101 P HA -0.032 nan 4.420 nan 0.000 0.267 101 P C 0.586 177.844 177.300 -0.071 0.000 1.201 101 P CA 0.444 63.427 63.100 -0.196 0.000 0.775 101 P CB 0.446 31.981 31.700 -0.276 0.000 0.854 102 T N -0.742 113.777 114.554 -0.058 0.000 2.918 102 T HA 0.141 4.475 4.350 -0.026 0.000 0.283 102 T C 0.953 175.653 174.700 -0.001 0.000 1.001 102 T CA -0.367 61.772 62.100 0.064 0.000 1.041 102 T CB 0.333 69.249 68.868 0.080 0.000 1.028 102 T HN 0.335 nan 8.240 nan 0.000 0.511 103 Y N 1.668 122.022 120.300 0.089 0.000 2.207 103 Y HA -0.065 4.470 4.550 -0.025 0.000 0.287 103 Y C 2.368 178.248 175.900 -0.033 0.000 1.156 103 Y CA 1.760 59.908 58.100 0.079 0.000 1.182 103 Y CB -0.327 38.422 38.460 0.481 0.000 0.979 103 Y HN 0.715 nan 8.280 nan 0.000 0.521 104 K N 0.461 120.858 120.400 -0.006 0.000 1.969 104 K HA -0.252 4.053 4.320 -0.026 0.000 0.216 104 K C 1.938 178.427 176.600 -0.185 0.000 1.048 104 K CA 2.273 58.502 56.287 -0.097 0.000 0.948 104 K CB -0.333 32.179 32.500 0.020 0.000 0.726 104 K HN 0.501 nan 8.250 nan 0.000 0.442 105 E N 0.257 120.374 120.200 -0.137 0.000 2.113 105 E HA -0.262 4.073 4.350 -0.026 0.000 0.210 105 E C 2.070 178.537 176.600 -0.222 0.000 1.040 105 E CA 2.003 58.313 56.400 -0.150 0.000 0.847 105 E CB -0.475 29.151 29.700 -0.124 0.000 0.755 105 E HN 0.084 nan 8.360 nan 0.000 0.459 106 V N 1.260 120.959 119.914 -0.358 0.000 2.233 106 V HA -0.310 3.794 4.120 -0.026 0.000 0.247 106 V C 2.508 178.370 176.094 -0.386 0.000 1.050 106 V CA 1.885 63.926 62.300 -0.431 0.000 1.010 106 V CB -0.573 30.770 31.823 -0.800 0.000 0.637 106 V HN 0.492 nan 8.190 nan 0.000 0.444 107 C N 0.813 119.824 119.300 -0.482 0.000 2.413 107 C HA 0.017 4.461 4.460 -0.026 0.000 0.292 107 C C 1.261 176.108 174.990 -0.238 0.000 1.435 107 C CA 0.912 59.673 59.018 -0.429 0.000 1.791 107 C CB -1.748 25.651 27.740 -0.568 0.000 1.784 107 C HN 0.739 nan 8.230 nan 0.000 0.548 108 S N -1.598 113.981 115.700 -0.202 0.000 2.441 108 S HA 0.510 4.965 4.470 -0.026 0.000 0.187 108 S C -0.124 174.416 174.600 -0.100 0.000 0.917 108 S CA 0.184 58.313 58.200 -0.120 0.000 1.078 108 S CB 0.325 63.469 63.200 -0.094 0.000 1.379 108 S HN 0.448 nan 8.310 nan 0.000 0.399 109 G N 1.681 110.428 108.800 -0.088 0.000 4.260 109 G HA2 0.119 4.064 3.960 -0.026 0.000 0.204 109 G HA3 0.119 4.064 3.960 -0.026 0.000 0.204 109 G C 0.351 175.212 174.900 -0.065 0.000 0.952 109 G CA -0.672 44.374 45.100 -0.090 0.000 0.815 109 G HN 0.396 nan 8.290 nan 0.000 0.465 110 K N 1.575 121.941 120.400 -0.056 0.000 2.493 110 K HA 0.153 4.457 4.320 -0.026 0.000 0.207 110 K C 1.595 178.185 176.600 -0.017 0.000 1.033 110 K CA 0.666 56.937 56.287 -0.025 0.000 1.161 110 K CB 0.403 32.892 32.500 -0.019 0.000 0.873 110 K HN 0.359 nan 8.250 nan 0.000 0.491 111 T N -3.262 111.258 114.554 -0.057 0.000 3.031 111 T HA 0.163 4.497 4.350 -0.026 0.000 0.254 111 T C 1.591 176.151 174.700 -0.234 0.000 1.060 111 T CA 0.894 62.950 62.100 -0.072 0.000 1.135 111 T CB 0.087 68.954 68.868 -0.003 0.000 0.896 111 T HN 0.334 nan 8.240 nan 0.000 0.472 112 G N 1.331 109.996 108.800 -0.225 0.000 2.217 112 G HA2 -0.212 3.732 3.960 -0.026 0.000 0.246 112 G HA3 -0.212 3.732 3.960 -0.026 0.000 0.246 112 G C 0.162 174.828 174.900 -0.390 0.000 0.990 112 G CA 0.155 45.042 45.100 -0.356 0.000 0.627 112 G HN 0.759 nan 8.290 nan 0.000 0.522 113 H N 0.774 119.753 119.070 -0.152 0.000 2.597 113 H HA 0.646 5.187 4.556 -0.026 0.000 0.370 113 H C 0.663 175.963 175.328 -0.047 0.000 1.281 113 H CA 0.630 56.633 56.048 -0.074 0.000 1.422 113 H CB 1.230 30.995 29.762 0.005 0.000 1.524 113 H HN 0.662 nan 8.280 nan 0.000 0.607 114 A N 0.798 123.750 122.820 0.220 0.000 2.356 114 A HA 0.306 4.610 4.320 -0.026 0.000 0.323 114 A C -0.175 177.526 177.584 0.194 0.000 1.119 114 A CA -0.775 51.341 52.037 0.132 0.000 0.790 114 A CB 1.084 20.201 19.000 0.196 0.000 1.273 114 A HN 0.731 nan 8.150 nan 0.000 0.452 115 E N 0.473 120.695 120.200 0.036 0.000 2.290 115 E HA 0.396 4.730 4.350 -0.026 0.000 0.277 115 E C -0.331 176.401 176.600 0.219 0.000 1.035 115 E CA -0.117 56.315 56.400 0.054 0.000 0.873 115 E CB 0.993 30.417 29.700 -0.461 0.000 1.029 115 E HN 0.563 nan 8.360 nan 0.000 0.419 116 V N 0.254 120.402 119.914 0.390 0.000 3.102 116 V HA 0.655 4.759 4.120 -0.026 0.000 0.312 116 V C -0.546 175.745 176.094 0.328 0.000 1.135 116 V CA -1.062 61.427 62.300 0.315 0.000 1.022 116 V CB 1.815 33.813 31.823 0.292 0.000 1.056 116 V HN 0.382 nan 8.190 nan 0.000 0.436 117 V N 1.785 121.810 119.914 0.185 0.000 2.555 117 V HA 0.725 4.829 4.120 -0.026 0.000 0.302 117 V C -0.271 175.734 176.094 -0.149 0.000 1.038 117 V CA -0.703 61.641 62.300 0.074 0.000 0.887 117 V CB 1.656 33.532 31.823 0.089 0.000 0.991 117 V HN 1.162 nan 8.190 nan 0.000 0.434 118 R N 4.659 124.981 120.500 -0.297 0.000 2.338 118 R HA 0.745 5.069 4.340 -0.026 0.000 0.317 118 R C -1.748 174.309 176.300 -0.406 0.000 0.968 118 R CA -0.487 55.278 56.100 -0.558 0.000 0.849 118 R CB 1.827 31.438 30.300 -1.148 0.000 1.128 118 R HN 0.663 nan 8.270 nan 0.000 0.448 119 V N 5.359 125.037 119.914 -0.393 0.000 2.384 119 V HA 0.323 4.427 4.120 -0.026 0.000 0.287 119 V C -0.375 175.678 176.094 -0.070 0.000 1.020 119 V CA -0.848 61.313 62.300 -0.231 0.000 0.850 119 V CB 1.708 33.337 31.823 -0.324 0.000 0.987 119 V HN 0.501 nan 8.190 nan 0.000 0.436 120 V N 6.862 126.744 119.914 -0.053 0.000 2.333 120 V HA 0.566 4.670 4.120 -0.026 0.000 0.274 120 V C -0.316 175.886 176.094 0.180 0.000 1.028 120 V CA -0.320 61.932 62.300 -0.080 0.000 0.851 120 V CB 0.426 32.044 31.823 -0.343 0.000 1.000 120 V HN 0.787 nan 8.190 nan 0.000 0.456 121 F N 2.270 122.195 119.950 -0.041 0.000 2.620 121 F HA 0.771 5.278 4.527 -0.034 0.000 0.320 121 F C -0.328 175.497 175.800 0.041 0.000 1.069 121 F CA -1.414 56.615 58.000 0.049 0.000 0.953 121 F CB 1.856 40.897 39.000 0.068 0.000 1.322 121 F HN 0.297 nan 8.300 nan 0.000 0.479 122 Q N 2.551 122.419 119.800 0.113 0.000 2.456 122 Q HA 0.282 4.607 4.340 -0.026 0.000 0.234 122 Q C -2.146 173.861 176.000 0.012 0.000 1.061 122 Q CA -1.919 53.877 55.803 -0.011 0.000 0.896 122 Q CB 1.063 29.891 28.738 0.151 0.000 1.233 122 Q HN 0.394 nan 8.270 nan 0.000 0.506 123 P HA -0.324 nan 4.420 nan 0.000 0.218 123 P C 0.791 178.096 177.300 0.008 0.000 1.147 123 P CA 1.459 64.590 63.100 0.052 0.000 0.827 123 P CB 0.231 31.902 31.700 -0.048 0.000 0.778 124 E N -0.578 119.516 120.200 -0.176 0.000 2.031 124 E HA -0.235 4.099 4.350 -0.026 0.000 0.193 124 E C 1.677 178.100 176.600 -0.295 0.000 0.994 124 E CA 1.334 57.536 56.400 -0.329 0.000 0.800 124 E CB -1.334 27.975 29.700 -0.652 0.000 0.752 124 E HN 0.391 nan 8.360 nan 0.000 0.447 125 H N 0.389 119.518 119.070 0.099 0.000 2.482 125 H HA 0.379 4.957 4.556 0.036 0.000 0.286 125 H C 0.858 176.263 175.328 0.129 0.000 1.017 125 H CA 0.549 56.659 56.048 0.104 0.000 1.322 125 H CB 0.603 30.425 29.762 0.101 0.000 1.426 125 H HN 0.186 nan 8.280 nan 0.000 0.546 126 I N 0.817 121.552 120.570 0.276 0.000 2.692 126 I HA 0.201 4.356 4.170 -0.026 0.000 0.293 126 I C -0.530 175.761 176.117 0.289 0.000 1.200 126 I CA -0.652 60.790 61.300 0.237 0.000 1.036 126 I CB 1.709 39.832 38.000 0.206 0.000 1.258 126 I HN 0.055 nan 8.210 nan 0.000 0.421 127 S N 5.247 121.057 115.700 0.183 0.000 2.646 127 S HA 0.308 4.762 4.470 -0.026 0.000 0.276 127 S C 0.735 175.404 174.600 0.115 0.000 1.222 127 S CA -0.471 57.861 58.200 0.221 0.000 1.014 127 S CB 1.259 64.549 63.200 0.150 0.000 0.991 127 S HN 0.676 nan 8.310 nan 0.000 0.533 128 F N 1.721 121.696 119.950 0.043 0.000 2.161 128 F HA -0.021 4.488 4.527 -0.030 0.000 0.300 128 F C 1.967 177.698 175.800 -0.114 0.000 1.089 128 F CA 1.865 59.750 58.000 -0.193 0.000 1.282 128 F CB -0.742 38.121 39.000 -0.228 0.000 1.010 128 F HN 0.743 nan 8.300 nan 0.000 0.485 129 E N 0.418 120.553 120.200 -0.109 0.000 2.077 129 E HA -0.206 4.128 4.350 -0.026 0.000 0.193 129 E C 2.038 178.540 176.600 -0.163 0.000 0.989 129 E CA 1.816 58.123 56.400 -0.155 0.000 0.800 129 E CB -0.335 29.366 29.700 0.002 0.000 0.746 129 E HN 0.548 nan 8.360 nan 0.000 0.452 130 E N 0.179 120.320 120.200 -0.097 0.000 2.204 130 E HA -0.130 4.205 4.350 -0.026 0.000 0.195 130 E C 1.927 178.443 176.600 -0.139 0.000 0.990 130 E CA 0.575 56.923 56.400 -0.088 0.000 0.821 130 E CB -0.066 29.615 29.700 -0.032 0.000 0.750 130 E HN 0.244 nan 8.360 nan 0.000 0.477 131 L N 0.447 121.546 121.223 -0.207 0.000 2.093 131 L HA -0.145 4.179 4.340 -0.026 0.000 0.208 131 L C 2.336 179.010 176.870 -0.327 0.000 1.085 131 L CA 0.729 55.469 54.840 -0.167 0.000 0.755 131 L CB -0.308 41.622 42.059 -0.215 0.000 0.904 131 L HN 0.202 nan 8.230 nan 0.000 0.435 132 L N 0.189 121.143 121.223 -0.448 0.000 2.046 132 L HA -0.255 4.070 4.340 -0.026 0.000 0.208 132 L C 2.727 179.489 176.870 -0.180 0.000 1.077 132 L CA 1.466 56.055 54.840 -0.419 0.000 0.747 132 L CB -0.470 41.398 42.059 -0.318 0.000 0.896 132 L HN 0.295 nan 8.230 nan 0.000 0.432 133 K N 0.131 120.452 120.400 -0.132 0.000 2.057 133 K HA -0.152 4.152 4.320 -0.026 0.000 0.207 133 K C 1.956 178.435 176.600 -0.202 0.000 1.049 133 K CA 1.473 57.693 56.287 -0.111 0.000 0.931 133 K CB -0.032 32.407 32.500 -0.102 0.000 0.714 133 K HN 0.062 nan 8.250 nan 0.000 0.440 134 V N 1.366 121.130 119.914 -0.250 0.000 2.261 134 V HA -0.233 3.872 4.120 -0.026 0.000 0.246 134 V C 2.133 177.996 176.094 -0.385 0.000 1.047 134 V CA 2.021 64.107 62.300 -0.357 0.000 1.015 134 V CB -0.772 30.743 31.823 -0.513 0.000 0.642 134 V HN 0.390 nan 8.190 nan 0.000 0.446 135 F N 0.309 119.900 119.950 -0.599 0.000 2.027 135 F HA -0.283 4.228 4.527 -0.028 0.000 0.297 135 F C 2.117 177.673 175.800 -0.406 0.000 1.129 135 F CA 1.988 59.562 58.000 -0.711 0.000 1.195 135 F CB -0.825 37.361 39.000 -1.355 0.000 0.960 135 F HN 0.189 nan 8.300 nan 0.000 0.485 136 W N 0.757 121.673 121.300 -0.639 0.000 2.325 136 W HA -0.168 4.477 4.660 -0.026 0.000 0.299 136 W C 2.423 178.478 176.519 -0.773 0.000 1.215 136 W CA 1.388 58.187 57.345 -0.910 0.000 1.244 136 W CB -0.518 28.183 29.460 -1.265 0.000 1.140 136 W HN 0.139 nan 8.180 nan 0.000 0.523 137 E N -0.495 119.495 120.200 -0.349 0.000 2.358 137 E HA -0.079 4.255 4.350 -0.026 0.000 0.195 137 E C 1.198 177.680 176.600 -0.197 0.000 1.010 137 E CA 0.522 56.780 56.400 -0.237 0.000 0.856 137 E CB -0.220 29.360 29.700 -0.201 0.000 0.795 137 E HN 0.315 nan 8.360 nan 0.000 0.504 138 N N 1.056 119.631 118.700 -0.208 0.000 2.251 138 N HA 0.003 4.728 4.740 -0.026 0.000 0.217 138 N C -0.427 175.055 175.510 -0.046 0.000 1.124 138 N CA 0.299 53.252 53.050 -0.162 0.000 0.843 138 N CB 0.449 38.785 38.487 -0.252 0.000 1.024 138 N HN 0.317 nan 8.380 nan 0.000 0.501 139 H N -2.138 116.765 119.070 -0.278 0.000 2.987 139 H HA 0.157 4.697 4.556 -0.026 0.000 0.316 139 H C -1.890 173.337 175.328 -0.168 0.000 1.380 139 H CA -0.667 55.255 56.048 -0.210 0.000 1.160 139 H CB 0.594 30.217 29.762 -0.231 0.000 1.865 139 H HN -0.227 nan 8.280 nan 0.000 0.521 140 D N 2.596 122.806 120.400 -0.317 0.000 2.365 140 D HA 0.173 4.797 4.640 -0.026 0.000 0.237 140 D C -1.773 174.318 176.300 -0.349 0.000 1.190 140 D CA -2.004 51.818 54.000 -0.296 0.000 0.867 140 D CB 1.243 41.990 40.800 -0.089 0.000 1.050 140 D HN 0.326 nan 8.370 nan 0.000 0.491 141 P HA 0.042 nan 4.420 nan 0.000 0.255 141 P C 0.615 177.963 177.300 0.080 0.000 1.357 141 P CA 0.305 63.350 63.100 -0.093 0.000 0.839 141 P CB -0.143 31.689 31.700 0.220 0.000 1.356 142 T N -4.982 109.594 114.554 0.037 0.000 3.132 142 T HA 0.182 4.516 4.350 -0.026 0.000 0.274 142 T C 1.049 175.792 174.700 0.073 0.000 1.011 142 T CA -0.102 62.042 62.100 0.073 0.000 0.899 142 T CB -0.410 68.506 68.868 0.080 0.000 1.089 142 T HN 0.046 nan 8.240 nan 0.000 0.543 143 Q N 1.133 120.972 119.800 0.065 0.000 2.360 143 Q HA 0.443 4.768 4.340 -0.026 0.000 0.202 143 Q C 1.519 177.560 176.000 0.069 0.000 0.915 143 Q CA -0.028 55.810 55.803 0.059 0.000 0.943 143 Q CB 0.266 29.025 28.738 0.034 0.000 1.064 143 Q HN 0.696 nan 8.270 nan 0.000 0.511 144 G N 2.105 110.957 108.800 0.086 0.000 2.527 144 G HA2 -0.304 3.640 3.960 -0.026 0.000 0.268 144 G HA3 -0.304 3.640 3.960 -0.026 0.000 0.268 144 G C 0.160 175.118 174.900 0.098 0.000 1.175 144 G CA -0.096 45.058 45.100 0.090 0.000 0.962 144 G HN 0.236 nan 8.290 nan 0.000 0.560 145 M N 2.167 121.825 119.600 0.097 0.000 3.742 145 M HA 0.411 4.875 4.480 -0.026 0.000 0.197 145 M C 0.758 177.131 176.300 0.121 0.000 1.417 145 M CA 0.534 55.900 55.300 0.109 0.000 1.653 145 M CB -1.100 31.561 32.600 0.100 0.000 1.079 145 M HN 0.671 nan 8.290 nan 0.000 0.558 146 R N 1.022 121.576 120.500 0.089 0.000 2.753 146 R HA 0.412 4.736 4.340 -0.026 0.000 0.272 146 R C -2.084 174.204 176.300 -0.020 0.000 1.034 146 R CA -0.502 55.588 56.100 -0.017 0.000 0.869 146 R CB 1.523 31.745 30.300 -0.130 0.000 1.264 146 R HN 0.227 nan 8.270 nan 0.000 0.481 147 Q N 1.643 121.371 119.800 -0.119 0.000 2.296 147 Q HA 0.460 4.784 4.340 -0.026 0.000 0.254 147 Q C 0.019 175.924 176.000 -0.157 0.000 0.936 147 Q CA 0.670 56.433 55.803 -0.066 0.000 0.834 147 Q CB 1.850 30.605 28.738 0.028 0.000 1.340 147 Q HN 1.015 nan 8.270 nan 0.000 0.428 148 G N 3.801 112.538 108.800 -0.105 0.000 2.622 148 G HA2 -0.393 3.551 3.960 -0.026 0.000 0.307 148 G HA3 -0.393 3.551 3.960 -0.026 0.000 0.307 148 G C 0.348 175.131 174.900 -0.195 0.000 1.226 148 G CA 0.446 45.494 45.100 -0.086 0.000 0.997 148 G HN 0.757 nan 8.290 nan 0.000 0.551 149 N N 2.213 120.828 118.700 -0.142 0.000 2.336 149 N HA 0.097 4.821 4.740 -0.026 0.000 0.189 149 N C -0.666 174.679 175.510 -0.275 0.000 1.113 149 N CA 0.649 53.624 53.050 -0.125 0.000 0.858 149 N CB 0.387 38.871 38.487 -0.006 0.000 0.970 149 N HN 0.525 nan 8.380 nan 0.000 0.471 150 D N 1.349 121.457 120.400 -0.486 0.000 2.280 150 D HA 0.160 4.784 4.640 -0.026 0.000 0.243 150 D C 0.127 175.994 176.300 -0.722 0.000 1.129 150 D CA 0.199 53.745 54.000 -0.757 0.000 0.848 150 D CB 0.744 40.739 40.800 -1.341 0.000 1.107 150 D HN 0.140 nan 8.370 nan 0.000 0.471 151 H N 0.922 119.858 119.070 -0.224 0.000 2.476 151 H HA 0.644 5.184 4.556 -0.026 0.000 0.328 151 H C 0.704 176.180 175.328 0.246 0.000 1.073 151 H CA -0.746 55.318 56.048 0.026 0.000 1.229 151 H CB 1.936 31.703 29.762 0.009 0.000 1.432 151 H HN 0.640 nan 8.280 nan 0.000 0.477 152 G N 0.498 109.522 108.800 0.373 0.000 2.352 152 G HA2 -0.092 3.852 3.960 -0.026 0.000 0.303 152 G HA3 -0.092 3.852 3.960 -0.026 0.000 0.303 152 G C 0.554 175.549 174.900 0.158 0.000 1.593 152 G CA -0.166 45.098 45.100 0.273 0.000 0.963 152 G HN 0.495 nan 8.290 nan 0.000 0.685 153 S N -0.244 115.486 115.700 0.050 0.000 2.500 153 S HA -0.179 4.275 4.470 -0.026 0.000 0.239 153 S C 1.821 176.386 174.600 -0.058 0.000 0.989 153 S CA 1.892 60.102 58.200 0.016 0.000 0.951 153 S CB -0.071 63.133 63.200 0.006 0.000 0.759 153 S HN 1.046 nan 8.310 nan 0.000 0.523 154 Q N 0.091 119.757 119.800 -0.223 0.000 2.403 154 Q HA 0.023 4.348 4.340 -0.026 0.000 0.203 154 Q C 0.307 175.955 176.000 -0.586 0.000 0.932 154 Q CA 0.584 56.124 55.803 -0.438 0.000 0.945 154 Q CB -0.514 27.852 28.738 -0.620 0.000 1.045 154 Q HN 0.809 nan 8.270 nan 0.000 0.511 155 Y N 1.493 121.777 120.300 -0.026 0.000 2.531 155 Y HA 0.263 4.796 4.550 -0.027 0.000 0.249 155 Y C 0.690 176.598 175.900 0.012 0.000 1.168 155 Y CA -0.972 57.108 58.100 -0.033 0.000 1.226 155 Y CB 0.529 38.954 38.460 -0.059 0.000 1.177 155 Y HN 0.085 nan 8.280 nan 0.000 0.527 156 R N 0.538 121.113 120.500 0.127 0.000 2.734 156 R HA 0.177 4.501 4.340 -0.026 0.000 0.266 156 R C 0.270 176.650 176.300 0.134 0.000 1.044 156 R CA -0.103 56.074 56.100 0.128 0.000 1.128 156 R CB 0.676 31.040 30.300 0.106 0.000 1.010 156 R HN 0.028 nan 8.270 nan 0.000 0.461 157 S N 0.610 116.415 115.700 0.175 0.000 2.549 157 S HA 0.489 4.943 4.470 -0.026 0.000 0.279 157 S C -0.695 173.985 174.600 0.134 0.000 1.321 157 S CA 0.242 58.584 58.200 0.236 0.000 1.054 157 S CB 0.418 63.834 63.200 0.359 0.000 0.899 157 S HN 0.782 nan 8.310 nan 0.000 0.497 158 A N 4.398 127.239 122.820 0.034 0.000 2.608 158 A HA 0.725 5.029 4.320 -0.026 0.000 0.292 158 A C -1.509 175.742 177.584 -0.555 0.000 1.066 158 A CA -0.707 51.139 52.037 -0.318 0.000 0.676 158 A CB 1.061 19.660 19.000 -0.667 0.000 1.277 158 A HN 0.762 nan 8.150 nan 0.000 0.413 159 I N 1.043 121.220 120.570 -0.654 0.000 2.500 159 I HA 0.306 4.460 4.170 -0.026 0.000 0.286 159 I C -1.674 174.195 176.117 -0.413 0.000 1.063 159 I CA -0.112 60.854 61.300 -0.558 0.000 1.062 159 I CB 1.851 39.628 38.000 -0.372 0.000 1.223 159 I HN 0.710 nan 8.210 nan 0.000 0.435 160 Y N 6.360 126.553 120.300 -0.177 0.000 2.842 160 Y HA 0.343 4.877 4.550 -0.027 0.000 0.334 160 Y C -2.296 173.510 175.900 -0.156 0.000 1.019 160 Y CA -2.551 55.477 58.100 -0.120 0.000 1.258 160 Y CB 1.063 39.469 38.460 -0.089 0.000 1.106 160 Y HN 0.310 nan 8.280 nan 0.000 0.545 161 P HA 0.025 nan 4.420 nan 0.000 0.272 161 P C 0.444 177.722 177.300 -0.036 0.000 1.223 161 P CA -0.186 62.888 63.100 -0.044 0.000 0.784 161 P CB 0.881 32.575 31.700 -0.011 0.000 0.923 162 T N -2.174 112.342 114.554 -0.064 0.000 3.221 162 T HA 0.515 4.849 4.350 -0.026 0.000 0.246 162 T C -0.220 174.395 174.700 -0.142 0.000 0.952 162 T CA -0.459 61.590 62.100 -0.084 0.000 0.994 162 T CB -1.210 67.602 68.868 -0.093 0.000 1.127 162 T HN 0.571 nan 8.240 nan 0.000 0.549 163 S N -0.542 115.081 115.700 -0.129 0.000 2.756 163 S HA 0.523 4.977 4.470 -0.026 0.000 0.295 163 S C 0.796 175.343 174.600 -0.089 0.000 0.945 163 S CA -0.286 57.805 58.200 -0.182 0.000 0.838 163 S CB 0.306 63.251 63.200 -0.425 0.000 1.042 163 S HN 0.660 nan 8.310 nan 0.000 0.467 164 A N 2.370 125.151 122.820 -0.066 0.000 1.930 164 A HA 0.051 4.355 4.320 -0.026 0.000 0.217 164 A C 1.806 179.393 177.584 0.005 0.000 1.175 164 A CA 1.603 53.631 52.037 -0.015 0.000 0.627 164 A CB -0.921 18.072 19.000 -0.011 0.000 0.815 164 A HN 0.915 nan 8.150 nan 0.000 0.443 165 E N -0.549 119.629 120.200 -0.037 0.000 2.023 165 E HA -0.257 4.077 4.350 -0.026 0.000 0.196 165 E C 1.853 178.511 176.600 0.098 0.000 1.003 165 E CA 1.500 57.902 56.400 0.003 0.000 0.809 165 E CB -0.585 29.073 29.700 -0.070 0.000 0.755 165 E HN 0.831 nan 8.360 nan 0.000 0.449 166 H N 0.211 119.207 119.070 -0.124 0.000 2.394 166 H HA -0.135 4.404 4.556 -0.028 0.000 0.297 166 H C 2.300 177.628 175.328 0.001 0.000 1.113 166 H CA 0.982 56.873 56.048 -0.262 0.000 1.277 166 H CB 0.144 29.504 29.762 -0.670 0.000 1.370 166 H HN -0.014 nan 8.280 nan 0.000 0.506 167 V N -0.011 119.986 119.914 0.139 0.000 2.295 167 V HA -0.239 3.865 4.120 -0.026 0.000 0.246 167 V C 2.699 178.894 176.094 0.168 0.000 1.049 167 V CA 1.920 64.304 62.300 0.139 0.000 1.024 167 V CB -0.973 30.904 31.823 0.089 0.000 0.648 167 V HN 0.624 nan 8.190 nan 0.000 0.447 168 G N -0.445 108.442 108.800 0.146 0.000 2.459 168 G HA2 -0.236 3.709 3.960 -0.026 0.000 0.217 168 G HA3 -0.236 3.709 3.960 -0.026 0.000 0.217 168 G C 1.802 176.816 174.900 0.190 0.000 1.183 168 G CA 1.136 46.322 45.100 0.143 0.000 0.776 168 G HN 0.622 nan 8.290 nan 0.000 0.552 169 A N 1.212 124.183 122.820 0.252 0.000 1.917 169 A HA 0.136 4.441 4.320 -0.026 0.000 0.219 169 A C 2.830 180.593 177.584 0.298 0.000 1.182 169 A CA 2.557 54.772 52.037 0.296 0.000 0.633 169 A CB -0.870 18.391 19.000 0.435 0.000 0.819 169 A HN 0.880 nan 8.150 nan 0.000 0.448 170 A N -0.212 122.830 122.820 0.369 0.000 1.865 170 A HA -0.086 4.218 4.320 -0.026 0.000 0.217 170 A C 2.188 179.961 177.584 0.315 0.000 1.191 170 A CA 1.569 53.804 52.037 0.329 0.000 0.623 170 A CB -0.710 18.472 19.000 0.303 0.000 0.826 170 A HN 0.486 nan 8.150 nan 0.000 0.444 171 L N -0.416 120.953 121.223 0.244 0.000 2.042 171 L HA -0.255 4.069 4.340 -0.026 0.000 0.210 171 L C 2.706 179.672 176.870 0.161 0.000 1.076 171 L CA 2.132 57.090 54.840 0.197 0.000 0.749 171 L CB -0.497 41.653 42.059 0.151 0.000 0.893 171 L HN 0.570 nan 8.230 nan 0.000 0.432 172 K N 0.461 120.951 120.400 0.150 0.000 2.026 172 K HA -0.196 4.109 4.320 -0.026 0.000 0.208 172 K C 2.311 178.967 176.600 0.093 0.000 1.048 172 K CA 1.877 58.228 56.287 0.107 0.000 0.929 172 K CB -0.094 32.468 32.500 0.103 0.000 0.713 172 K HN 0.354 nan 8.250 nan 0.000 0.439 173 S N 0.816 116.607 115.700 0.151 0.000 2.399 173 S HA -0.178 4.276 4.470 -0.026 0.000 0.231 173 S C 2.006 176.560 174.600 -0.077 0.000 1.022 173 S CA 1.328 59.603 58.200 0.124 0.000 0.983 173 S CB -0.270 63.142 63.200 0.353 0.000 0.803 173 S HN 0.397 nan 8.310 nan 0.000 0.480 174 K N 1.343 121.793 120.400 0.084 0.000 2.057 174 K HA -0.133 4.171 4.320 -0.026 0.000 0.207 174 K C 2.114 178.597 176.600 -0.195 0.000 1.049 174 K CA 1.585 57.789 56.287 -0.138 0.000 0.931 174 K CB -0.185 32.431 32.500 0.193 0.000 0.714 174 K HN 0.571 nan 8.250 nan 0.000 0.440 175 E N 0.469 120.632 120.200 -0.062 0.000 2.047 175 E HA -0.165 4.170 4.350 -0.026 0.000 0.191 175 E C 1.742 178.289 176.600 -0.088 0.000 0.987 175 E CA 1.281 57.648 56.400 -0.055 0.000 0.799 175 E CB -0.010 29.687 29.700 -0.005 0.000 0.752 175 E HN 0.377 nan 8.360 nan 0.000 0.449 176 D N 0.309 120.660 120.400 -0.081 0.000 2.104 176 D HA -0.193 4.431 4.640 -0.026 0.000 0.194 176 D C 1.832 178.068 176.300 -0.106 0.000 0.994 176 D CA 1.094 55.051 54.000 -0.072 0.000 0.830 176 D CB -0.441 40.333 40.800 -0.043 0.000 0.959 176 D HN 0.156 nan 8.370 nan 0.000 0.452 177 Y N 1.405 121.448 120.300 -0.427 0.000 2.145 177 Y HA -0.219 4.316 4.550 -0.024 0.000 0.286 177 Y C 2.538 178.206 175.900 -0.387 0.000 1.145 177 Y CA 1.400 59.179 58.100 -0.535 0.000 1.148 177 Y CB -0.558 37.265 38.460 -1.062 0.000 0.981 177 Y HN -0.116 nan 8.280 nan 0.000 0.507 178 Q N 0.914 120.526 119.800 -0.314 0.000 2.133 178 Q HA -0.255 4.069 4.340 -0.026 0.000 0.208 178 Q C 2.265 178.139 176.000 -0.210 0.000 0.991 178 Q CA 2.355 58.005 55.803 -0.254 0.000 0.867 178 Q CB -0.356 28.296 28.738 -0.142 0.000 0.911 178 Q HN 0.466 nan 8.270 nan 0.000 0.417 179 K N -0.787 119.517 120.400 -0.160 0.000 1.978 179 K HA -0.177 4.127 4.320 -0.026 0.000 0.214 179 K C 1.943 178.483 176.600 -0.101 0.000 1.049 179 K CA 2.206 58.432 56.287 -0.102 0.000 0.939 179 K CB -0.412 32.048 32.500 -0.066 0.000 0.721 179 K HN 0.274 nan 8.250 nan 0.000 0.441 180 V N -0.362 119.468 119.914 -0.139 0.000 2.407 180 V HA -0.218 3.886 4.120 -0.026 0.000 0.248 180 V C 2.178 178.208 176.094 -0.106 0.000 1.055 180 V CA 1.596 63.845 62.300 -0.084 0.000 1.049 180 V CB -0.778 30.968 31.823 -0.128 0.000 0.662 180 V HN 0.291 nan 8.190 nan 0.000 0.455 181 L N 0.565 121.556 121.223 -0.387 0.000 2.042 181 L HA -0.169 4.155 4.340 -0.026 0.000 0.210 181 L C 2.923 179.822 176.870 0.048 0.000 1.076 181 L CA 2.112 56.758 54.840 -0.324 0.000 0.749 181 L CB -0.708 41.078 42.059 -0.456 0.000 0.893 181 L HN 0.399 nan 8.230 nan 0.000 0.432 182 S N -0.222 115.469 115.700 -0.016 0.000 2.353 182 S HA -0.227 4.228 4.470 -0.026 0.000 0.222 182 S C 1.668 176.290 174.600 0.038 0.000 1.035 182 S CA 1.482 59.692 58.200 0.018 0.000 1.025 182 S CB -0.301 62.886 63.200 -0.023 0.000 0.902 182 S HN 0.466 nan 8.310 nan 0.000 0.440 183 E N 0.064 120.282 120.200 0.031 0.000 2.455 183 E HA -0.130 4.204 4.350 -0.026 0.000 0.202 183 E C 0.853 177.369 176.600 -0.139 0.000 1.045 183 E CA 0.719 57.096 56.400 -0.038 0.000 0.872 183 E CB -0.097 29.576 29.700 -0.044 0.000 0.792 183 E HN 0.612 nan 8.360 nan 0.000 0.542 184 H N -1.424 117.669 119.070 0.038 0.000 2.784 184 H HA 0.198 4.739 4.556 -0.026 0.000 0.273 184 H C 1.045 176.406 175.328 0.056 0.000 1.112 184 H CA 0.481 56.589 56.048 0.099 0.000 1.162 184 H CB 1.449 31.341 29.762 0.217 0.000 1.586 184 H HN 0.298 nan 8.280 nan 0.000 0.548 185 G N 1.013 109.850 108.800 0.060 0.000 2.141 185 G HA2 -0.252 3.693 3.960 -0.026 0.000 0.231 185 G HA3 -0.252 3.693 3.960 -0.026 0.000 0.231 185 G C -0.194 174.537 174.900 -0.281 0.000 0.984 185 G CA -0.212 44.806 45.100 -0.137 0.000 0.660 185 G HN 0.162 nan 8.290 nan 0.000 0.525 186 F N 0.607 120.532 119.950 -0.042 0.000 2.411 186 F HA 0.683 5.196 4.527 -0.025 0.000 0.324 186 F C 1.451 177.211 175.800 -0.067 0.000 1.086 186 F CA 0.240 58.201 58.000 -0.065 0.000 1.028 186 F CB 0.775 39.709 39.000 -0.111 0.000 1.284 186 F HN 0.154 nan 8.300 nan 0.000 0.501 187 G N 0.123 109.022 108.800 0.165 0.000 2.535 187 G HA2 0.411 4.355 3.960 -0.026 0.000 0.282 187 G HA3 0.411 4.355 3.960 -0.026 0.000 0.282 187 G C -1.243 173.689 174.900 0.054 0.000 1.350 187 G CA -0.590 44.554 45.100 0.075 0.000 1.039 187 G HN 0.408 nan 8.290 nan 0.000 0.509 188 L N -0.020 121.227 121.223 0.041 0.000 2.380 188 L HA 0.308 4.632 4.340 -0.026 0.000 0.273 188 L C 0.647 177.549 176.870 0.054 0.000 1.138 188 L CA -0.152 54.709 54.840 0.034 0.000 0.832 188 L CB 0.960 43.041 42.059 0.037 0.000 1.124 188 L HN 0.276 nan 8.230 nan 0.000 0.454 189 I N 3.311 123.913 120.570 0.053 0.000 2.598 189 I HA -0.041 4.113 4.170 -0.026 0.000 0.284 189 I C 1.115 177.321 176.117 0.149 0.000 1.140 189 I CA 0.316 61.684 61.300 0.113 0.000 1.420 189 I CB 0.690 38.762 38.000 0.121 0.000 1.387 189 I HN 0.786 nan 8.210 nan 0.000 0.553 190 T N 0.147 114.800 114.554 0.166 0.000 3.086 190 T HA 0.034 4.368 4.350 -0.026 0.000 0.250 190 T C 0.809 175.625 174.700 0.193 0.000 1.074 190 T CA -0.322 61.871 62.100 0.155 0.000 0.988 190 T CB -0.477 68.466 68.868 0.126 0.000 0.988 190 T HN 0.571 nan 8.240 nan 0.000 0.530 191 T N 3.964 118.682 114.554 0.274 0.000 2.903 191 T HA 0.036 4.370 4.350 -0.026 0.000 0.299 191 T C -0.130 174.694 174.700 0.206 0.000 1.041 191 T CA 0.213 62.489 62.100 0.292 0.000 1.138 191 T CB 0.163 69.313 68.868 0.470 0.000 1.040 191 T HN 0.354 nan 8.240 nan 0.000 0.524 192 D N 2.737 123.218 120.400 0.135 0.000 2.359 192 D HA 0.307 4.931 4.640 -0.026 0.000 0.230 192 D C -0.532 175.806 176.300 0.063 0.000 1.118 192 D CA -0.589 53.480 54.000 0.115 0.000 0.844 192 D CB 0.173 41.053 40.800 0.133 0.000 1.059 192 D HN 0.412 nan 8.370 nan 0.000 0.493 193 I N 4.732 125.379 120.570 0.129 0.000 2.411 193 I HA 0.454 4.608 4.170 -0.026 0.000 0.284 193 I C 0.080 176.306 176.117 0.181 0.000 1.012 193 I CA -0.698 60.676 61.300 0.124 0.000 1.119 193 I CB 1.114 39.197 38.000 0.139 0.000 1.261 193 I HN 0.162 nan 8.210 nan 0.000 0.448 194 R N 4.125 124.782 120.500 0.262 0.000 2.643 194 R HA 0.322 4.647 4.340 -0.026 0.000 0.269 194 R C -0.894 175.512 176.300 0.176 0.000 1.037 194 R CA -0.937 55.282 56.100 0.199 0.000 0.894 194 R CB 2.651 33.047 30.300 0.160 0.000 1.238 194 R HN 0.558 nan 8.270 nan 0.000 0.459 195 E N 0.923 121.178 120.200 0.091 0.000 2.322 195 E HA 0.197 4.531 4.350 -0.026 0.000 0.257 195 E C 0.496 177.099 176.600 0.004 0.000 1.155 195 E CA 0.230 56.659 56.400 0.049 0.000 0.936 195 E CB 0.602 30.318 29.700 0.026 0.000 1.130 195 E HN 0.687 nan 8.360 nan 0.000 0.465 196 G N 1.829 110.617 108.800 -0.020 0.000 2.366 196 G HA2 -0.229 3.716 3.960 -0.026 0.000 0.299 196 G HA3 -0.229 3.716 3.960 -0.026 0.000 0.299 196 G C -0.171 174.680 174.900 -0.082 0.000 1.020 196 G CA 0.590 45.664 45.100 -0.044 0.000 1.026 196 G HN 0.407 nan 8.290 nan 0.000 0.512 197 Q N -0.184 119.536 119.800 -0.132 0.000 2.230 197 Q HA 0.456 4.780 4.340 -0.026 0.000 0.248 197 Q C 0.465 176.368 176.000 -0.161 0.000 0.915 197 Q CA -0.099 55.571 55.803 -0.223 0.000 0.900 197 Q CB 1.325 29.727 28.738 -0.560 0.000 1.229 197 Q HN 0.253 nan 8.270 nan 0.000 0.439 198 T N 2.532 116.979 114.554 -0.178 0.000 2.780 198 T HA 0.234 4.568 4.350 -0.026 0.000 0.294 198 T C -0.343 174.118 174.700 -0.399 0.000 0.949 198 T CA -0.266 61.653 62.100 -0.302 0.000 1.074 198 T CB -0.057 68.536 68.868 -0.459 0.000 0.910 198 T HN 0.300 nan 8.240 nan 0.000 0.501 199 F N 5.068 124.781 119.950 -0.395 0.000 2.438 199 F HA 0.395 4.909 4.527 -0.022 0.000 0.360 199 F C -0.964 174.609 175.800 -0.380 0.000 1.118 199 F CA -1.061 56.750 58.000 -0.315 0.000 1.164 199 F CB -0.009 38.841 39.000 -0.251 0.000 1.131 199 F HN 0.516 nan 8.300 nan 0.000 0.527 200 Y N 5.819 125.737 120.300 -0.636 0.000 2.335 200 Y HA 0.303 4.838 4.550 -0.026 0.000 0.339 200 Y C -0.416 174.970 175.900 -0.857 0.000 0.987 200 Y CA -0.764 57.070 58.100 -0.443 0.000 1.140 200 Y CB 0.534 38.882 38.460 -0.187 0.000 1.173 200 Y HN 0.459 nan 8.280 nan 0.000 0.486 201 Y N 1.833 121.827 120.300 -0.511 0.000 2.550 201 Y HA 0.279 4.812 4.550 -0.029 0.000 0.343 201 Y C 0.775 176.390 175.900 -0.474 0.000 1.245 201 Y CA 0.011 57.804 58.100 -0.511 0.000 1.462 201 Y CB 0.465 38.871 38.460 -0.090 0.000 1.340 201 Y HN 0.674 nan 8.280 nan 0.000 0.604 202 A N 2.183 124.731 122.820 -0.453 0.000 2.246 202 A HA 0.372 4.676 4.320 -0.026 0.000 0.291 202 A C -0.299 177.250 177.584 -0.058 0.000 1.103 202 A CA -0.996 50.818 52.037 -0.371 0.000 0.844 202 A CB 0.141 18.842 19.000 -0.498 0.000 1.136 202 A HN 0.680 nan 8.150 nan 0.000 0.500 203 E N 0.522 120.696 120.200 -0.042 0.000 2.481 203 E HA -0.089 4.246 4.350 -0.026 0.000 0.263 203 E C 0.108 176.476 176.600 -0.386 0.000 0.992 203 E CA 0.316 56.510 56.400 -0.344 0.000 0.938 203 E CB 0.177 29.291 29.700 -0.978 0.000 0.933 203 E HN 0.699 nan 8.360 nan 0.000 0.453 204 D N 1.825 122.079 120.400 -0.243 0.000 2.149 204 D HA -0.265 4.359 4.640 -0.026 0.000 0.194 204 D C 1.664 177.900 176.300 -0.107 0.000 1.001 204 D CA 1.805 55.735 54.000 -0.116 0.000 0.849 204 D CB -0.240 40.533 40.800 -0.044 0.000 0.939 204 D HN 0.674 nan 8.370 nan 0.000 0.449 205 Y N -1.845 118.424 120.300 -0.051 0.000 2.483 205 Y HA -0.035 4.499 4.550 -0.026 0.000 0.291 205 Y C 1.978 177.848 175.900 -0.050 0.000 1.143 205 Y CA 1.177 59.220 58.100 -0.095 0.000 1.289 205 Y CB -1.051 37.332 38.460 -0.130 0.000 0.983 205 Y HN 0.169 nan 8.280 nan 0.000 0.556 206 H N 0.284 119.336 119.070 -0.029 0.000 2.535 206 H HA 0.095 4.635 4.556 -0.027 0.000 0.273 206 H C 0.354 175.692 175.328 0.015 0.000 0.983 206 H CA 0.586 56.692 56.048 0.096 0.000 1.238 206 H CB 0.153 29.861 29.762 -0.091 0.000 1.412 206 H HN 0.399 nan 8.280 nan 0.000 0.562 207 Q N 1.548 121.375 119.800 0.045 0.000 2.289 207 Q HA -0.013 4.312 4.340 -0.026 0.000 0.273 207 Q C 0.305 176.271 176.000 -0.055 0.000 1.029 207 Q CA 0.090 55.888 55.803 -0.008 0.000 0.896 207 Q CB 0.565 29.291 28.738 -0.020 0.000 1.182 207 Q HN 0.291 nan 8.270 nan 0.000 0.385 208 Q N 0.418 120.213 119.800 -0.007 0.000 2.435 208 Q HA -0.288 4.037 4.340 -0.026 0.000 0.286 208 Q C 0.268 176.238 176.000 -0.051 0.000 1.229 208 Q CA 0.820 56.552 55.803 -0.118 0.000 0.884 208 Q CB -2.363 26.022 28.738 -0.588 0.000 1.245 208 Q HN 0.724 nan 8.270 nan 0.000 0.488 209 Y N 0.228 120.490 120.300 -0.063 0.000 2.096 209 Y HA -0.276 4.258 4.550 -0.027 0.000 0.278 209 Y C 1.311 177.096 175.900 -0.191 0.000 1.192 209 Y CA 2.533 60.475 58.100 -0.263 0.000 1.143 209 Y CB -0.037 37.999 38.460 -0.707 0.000 0.963 209 Y HN 0.424 nan 8.280 nan 0.000 0.505 210 L N -0.874 120.432 121.223 0.139 0.000 2.599 210 L HA -0.024 4.300 4.340 -0.026 0.000 0.230 210 L C 2.422 179.392 176.870 0.166 0.000 1.141 210 L CA 0.846 55.764 54.840 0.130 0.000 0.877 210 L CB -0.348 41.880 42.059 0.282 0.000 1.009 210 L HN 0.132 nan 8.230 nan 0.000 0.447 211 S N 0.075 115.844 115.700 0.114 0.000 2.439 211 S HA -0.036 4.418 4.470 -0.026 0.000 0.224 211 S C 1.855 176.495 174.600 0.066 0.000 1.029 211 S CA 0.785 59.042 58.200 0.095 0.000 0.946 211 S CB 0.166 63.350 63.200 -0.026 0.000 0.797 211 S HN 0.334 nan 8.310 nan 0.000 0.504 212 K N 0.466 120.767 120.400 -0.164 0.000 2.418 212 K HA 0.107 4.411 4.320 -0.026 0.000 0.195 212 K C -0.243 176.193 176.600 -0.274 0.000 1.035 212 K CA 0.646 56.764 56.287 -0.283 0.000 1.003 212 K CB 0.253 32.413 32.500 -0.568 0.000 0.793 212 K HN 0.158 nan 8.250 nan 0.000 0.494 213 D N -0.732 119.506 120.400 -0.270 0.000 2.826 213 D HA 0.066 4.691 4.640 -0.026 0.000 0.239 213 D C -2.258 173.980 176.300 -0.102 0.000 1.329 213 D CA -1.548 52.315 54.000 -0.228 0.000 0.854 213 D CB 0.847 41.402 40.800 -0.408 0.000 1.494 213 D HN -0.216 nan 8.370 nan 0.000 0.540 214 P HA -0.157 nan 4.420 nan 0.000 0.217 214 P C 0.768 178.103 177.300 0.057 0.000 1.148 214 P CA 1.248 64.376 63.100 0.047 0.000 0.834 214 P CB 0.114 31.843 31.700 0.048 0.000 0.783 215 D N -0.984 119.440 120.400 0.040 0.000 2.319 215 D HA 0.062 4.686 4.640 -0.026 0.000 0.230 215 D C 0.983 177.349 176.300 0.110 0.000 1.094 215 D CA -0.153 53.887 54.000 0.067 0.000 0.856 215 D CB -0.326 40.505 40.800 0.051 0.000 0.915 215 D HN 0.053 nan 8.370 nan 0.000 0.517 216 G N 0.291 109.166 108.800 0.125 0.000 2.580 216 G HA2 0.167 4.111 3.960 -0.026 0.000 0.278 216 G HA3 0.167 4.111 3.960 -0.026 0.000 0.278 216 G C -0.947 174.165 174.900 0.354 0.000 1.212 216 G CA -0.755 44.492 45.100 0.245 0.000 0.939 216 G HN 0.240 nan 8.290 nan 0.000 0.513 217 Y N 0.816 121.344 120.300 0.380 0.000 2.697 217 Y HA 0.204 4.739 4.550 -0.024 0.000 0.349 217 Y C 1.359 177.521 175.900 0.437 0.000 1.120 217 Y CA -1.152 57.176 58.100 0.380 0.000 1.468 217 Y CB -0.262 38.442 38.460 0.407 0.000 1.182 217 Y HN 0.470 nan 8.280 nan 0.000 0.525 218 C N 3.384 122.637 119.300 -0.079 0.000 2.793 218 C HA 0.813 5.258 4.460 -0.026 0.000 0.285 218 C C 1.320 175.928 174.990 -0.637 0.000 1.325 218 C CA 0.475 59.382 59.018 -0.184 0.000 1.694 218 C CB -0.779 26.927 27.740 -0.056 0.000 2.151 218 C HN 1.096 nan 8.230 nan 0.000 0.532 219 G N -0.114 108.416 108.800 -0.449 0.000 2.367 219 G HA2 0.312 4.257 3.960 -0.026 0.000 0.272 219 G HA3 0.312 4.257 3.960 -0.026 0.000 0.272 219 G C -0.564 174.338 174.900 0.003 0.000 1.271 219 G CA -0.203 44.741 45.100 -0.260 0.000 0.893 219 G HN 0.325 nan 8.290 nan 0.000 0.485 220 L N 1.463 122.702 121.223 0.027 0.000 2.693 220 L HA 0.547 4.872 4.340 -0.026 0.000 0.235 220 L C 1.501 178.369 176.870 -0.003 0.000 1.127 220 L CA 0.721 55.580 54.840 0.032 0.000 0.914 220 L CB -0.161 41.927 42.059 0.048 0.000 1.193 220 L HN 1.735 nan 8.230 nan 0.000 0.502 221 G N -0.052 108.731 108.800 -0.028 0.000 2.725 221 G HA2 -0.097 3.847 3.960 -0.026 0.000 0.220 221 G HA3 -0.097 3.847 3.960 -0.026 0.000 0.220 221 G C 0.170 175.040 174.900 -0.051 0.000 1.357 221 G CA -0.602 44.469 45.100 -0.049 0.000 0.866 221 G HN 0.375 nan 8.290 nan 0.000 0.548 222 G N -2.126 106.623 108.800 -0.084 0.000 2.546 222 G HA2 0.598 4.542 3.960 -0.026 0.000 0.239 222 G HA3 0.598 4.542 3.960 -0.026 0.000 0.239 222 G C 1.564 176.390 174.900 -0.124 0.000 1.476 222 G CA 1.519 46.542 45.100 -0.127 0.000 1.064 222 G HN 2.015 nan 8.290 nan 0.000 0.561 223 T N -4.120 110.311 114.554 -0.205 0.000 3.057 223 T HA 0.356 4.691 4.350 -0.026 0.000 0.254 223 T C 1.787 176.369 174.700 -0.196 0.000 1.094 223 T CA 1.101 63.024 62.100 -0.294 0.000 1.088 223 T CB 0.270 68.601 68.868 -0.895 0.000 0.934 223 T HN 2.085 nan 8.240 nan 0.000 0.497 224 G N 0.643 109.349 108.800 -0.158 0.000 2.213 224 G HA2 -0.217 3.728 3.960 -0.026 0.000 0.236 224 G HA3 -0.217 3.728 3.960 -0.026 0.000 0.236 224 G C 0.036 174.837 174.900 -0.165 0.000 0.991 224 G CA -0.121 44.915 45.100 -0.107 0.000 0.629 224 G HN 0.708 nan 8.290 nan 0.000 0.517 225 V N 2.339 122.083 119.914 -0.283 0.000 2.461 225 V HA 0.579 4.683 4.120 -0.026 0.000 0.275 225 V C 0.848 176.877 176.094 -0.109 0.000 1.047 225 V CA 0.001 62.079 62.300 -0.371 0.000 0.955 225 V CB 1.476 32.889 31.823 -0.684 0.000 0.988 225 V HN 0.356 nan 8.190 nan 0.000 0.471 226 S N 3.042 118.685 115.700 -0.095 0.000 2.580 226 S HA 0.245 4.699 4.470 -0.026 0.000 0.274 226 S C -0.073 174.593 174.600 0.110 0.000 1.329 226 S CA -0.335 57.865 58.200 -0.001 0.000 1.036 226 S CB 1.066 64.243 63.200 -0.038 0.000 0.919 226 S HN 0.904 nan 8.310 nan 0.000 0.515 227 C N 5.022 124.350 119.300 0.048 0.000 2.330 227 C HA 0.668 5.112 4.460 -0.026 0.000 0.344 227 C C -2.093 172.895 174.990 -0.003 0.000 1.273 227 C CA -1.819 57.211 59.018 0.020 0.000 1.879 227 C CB -0.248 27.352 27.740 -0.234 0.000 2.376 227 C HN 0.648 nan 8.230 nan 0.000 0.534 228 P HA 0.000 nan 4.420 nan 0.000 0.216 228 P CA 0.000 63.103 63.100 0.005 0.000 0.800 228 P CB 0.000 31.706 31.700 0.010 0.000 0.726