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 3b3x_1_A DATA FIRST_RESID 31 DATA SEQUENCE DDFAKLEEQF DAKLGIFALD TGTNRTVXTY RPDERFAFAS TIKALTVGVL DATA SEQUENCE LQQXXKSIED LNQRITYTRD DLVNYNPITE KHVDTGMTLK ELADASLRYS DATA SEQUENCE DNTAQNLILK QIGGPESLKK ELRKIGDEVT NPERFEPELN EVNPGETQDT DATA SEQUENCE STARALATSL QAFALEDKLP SEKRELLIDW MKRNTTGDAL IRAGVPEGWE DATA SEQUENCE VADKTGAGXS YGTRNDIAII WPXPKGDPVV LAVLSSRDKK DAKYDDKLIA DATA SEQUENCE EATKVVVKAL 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 31 D HA 0.000 nan 4.640 nan 0.000 0.175 31 D C 0.000 176.279 176.300 -0.034 0.000 2.045 31 D CA 0.000 54.017 54.000 0.027 0.000 0.868 31 D CB 0.000 40.824 40.800 0.040 0.000 0.688 32 D N -0.437 119.885 120.400 -0.131 0.000 2.106 32 D HA -0.089 4.551 4.640 -0.000 0.000 0.191 32 D C 1.906 178.043 176.300 -0.272 0.000 0.997 32 D CA 1.540 55.390 54.000 -0.249 0.000 0.834 32 D CB -0.268 40.278 40.800 -0.425 0.000 0.956 32 D HN 0.185 nan 8.370 nan 0.000 0.448 33 F N 1.284 121.078 119.950 -0.261 0.000 2.084 33 F HA -0.041 4.486 4.527 -0.000 0.000 0.296 33 F C 2.576 178.180 175.800 -0.327 0.000 1.111 33 F CA 0.801 58.522 58.000 -0.465 0.000 1.224 33 F CB -1.036 37.282 39.000 -1.136 0.000 0.991 33 F HN -0.102 nan 8.300 nan 0.000 0.471 34 A N -0.138 122.673 122.820 -0.014 0.000 1.978 34 A HA -0.239 4.081 4.320 -0.000 0.000 0.220 34 A C 2.252 179.897 177.584 0.103 0.000 1.170 34 A CA 1.759 53.885 52.037 0.147 0.000 0.636 34 A CB -0.734 18.399 19.000 0.223 0.000 0.810 34 A HN 0.352 nan 8.150 nan 0.000 0.448 35 K N -0.554 119.878 120.400 0.052 0.000 2.032 35 K HA -0.117 4.203 4.320 -0.000 0.000 0.209 35 K C 1.869 178.519 176.600 0.084 0.000 1.048 35 K CA 1.603 57.916 56.287 0.043 0.000 0.927 35 K CB -0.420 32.082 32.500 0.004 0.000 0.712 35 K HN 0.511 nan 8.250 nan 0.000 0.441 36 L N 1.000 122.298 121.223 0.124 0.000 2.012 36 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 36 L C 2.322 179.375 176.870 0.306 0.000 1.073 36 L CA 1.387 56.389 54.840 0.270 0.000 0.748 36 L CB -0.432 41.771 42.059 0.240 0.000 0.891 36 L HN 0.246 nan 8.230 nan 0.000 0.431 37 E N -0.019 120.309 120.200 0.213 0.000 2.171 37 E HA -0.263 4.087 4.350 -0.000 0.000 0.197 37 E C 1.987 178.695 176.600 0.180 0.000 0.997 37 E CA 1.658 58.186 56.400 0.213 0.000 0.810 37 E CB 0.016 29.850 29.700 0.223 0.000 0.738 37 E HN 0.608 nan 8.360 nan 0.000 0.467 38 E N -0.150 120.129 120.200 0.133 0.000 2.216 38 E HA -0.123 4.227 4.350 -0.000 0.000 0.192 38 E C 1.945 178.564 176.600 0.032 0.000 0.973 38 E CA 0.307 56.756 56.400 0.080 0.000 0.851 38 E CB 0.039 29.773 29.700 0.057 0.000 0.804 38 E HN -0.010 nan 8.360 nan 0.000 0.477 39 Q N 0.438 120.240 119.800 0.003 0.000 2.084 39 Q HA -0.112 4.228 4.340 -0.000 0.000 0.202 39 Q C 0.962 176.756 176.000 -0.345 0.000 0.978 39 Q CA 1.655 57.337 55.803 -0.202 0.000 0.844 39 Q CB -0.106 28.446 28.738 -0.310 0.000 0.898 39 Q HN 0.302 nan 8.270 nan 0.000 0.426 40 F N 0.279 120.254 119.950 0.042 0.000 2.695 40 F HA 0.246 4.773 4.527 0.000 0.000 0.303 40 F C 0.003 175.838 175.800 0.058 0.000 1.091 40 F CA -0.021 58.008 58.000 0.048 0.000 1.300 40 F CB 0.482 39.514 39.000 0.053 0.000 1.071 40 F HN -0.036 nan 8.300 nan 0.000 0.578 41 D N 1.455 121.962 120.400 0.180 0.000 2.689 41 D HA -0.158 4.482 4.640 -0.000 0.000 0.237 41 D C -0.041 176.358 176.300 0.166 0.000 1.148 41 D CA 0.908 54.993 54.000 0.141 0.000 0.656 41 D CB -0.719 40.139 40.800 0.096 0.000 1.050 41 D HN 0.326 nan 8.370 nan 0.000 0.426 42 A N 0.612 123.548 122.820 0.193 0.000 2.549 42 A HA 0.543 4.863 4.320 -0.000 0.000 0.297 42 A C -0.133 177.572 177.584 0.201 0.000 1.061 42 A CA -0.833 51.317 52.037 0.189 0.000 0.690 42 A CB 1.832 20.940 19.000 0.181 0.000 1.287 42 A HN 0.104 nan 8.150 nan 0.000 0.402 43 K N 1.933 122.468 120.400 0.224 0.000 2.368 43 K HA 0.546 4.866 4.320 -0.000 0.000 0.282 43 K C -1.199 175.607 176.600 0.344 0.000 1.035 43 K CA -0.043 56.409 56.287 0.275 0.000 0.973 43 K CB 0.351 32.994 32.500 0.238 0.000 0.957 43 K HN 0.621 nan 8.250 nan 0.000 0.474 44 L N 3.178 124.607 121.223 0.343 0.000 2.334 44 L HA 0.539 4.879 4.340 -0.000 0.000 0.276 44 L C -0.005 177.039 176.870 0.290 0.000 1.014 44 L CA -0.856 54.119 54.840 0.224 0.000 0.815 44 L CB 2.084 44.225 42.059 0.137 0.000 1.268 44 L HN 0.934 nan 8.230 nan 0.000 0.428 45 G N 4.013 112.832 108.800 0.031 0.000 2.644 45 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 45 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 45 G C -1.368 173.504 174.900 -0.046 0.000 1.395 45 G CA -0.169 45.006 45.100 0.125 0.000 0.964 45 G HN 0.362 nan 8.290 nan 0.000 0.511 46 I N 2.132 122.689 120.570 -0.021 0.000 2.534 46 I HA 0.564 4.734 4.170 -0.000 0.000 0.288 46 I C -1.171 174.981 176.117 0.058 0.000 1.077 46 I CA -0.722 60.523 61.300 -0.091 0.000 1.051 46 I CB 2.169 39.930 38.000 -0.398 0.000 1.234 46 I HN 0.465 nan 8.210 nan 0.000 0.425 47 F N 6.394 126.305 119.950 -0.064 0.000 2.588 47 F HA 0.918 5.445 4.527 -0.000 0.000 0.314 47 F C -1.078 174.709 175.800 -0.022 0.000 1.069 47 F CA -0.463 57.519 58.000 -0.031 0.000 0.931 47 F CB 1.813 40.802 39.000 -0.018 0.000 1.260 47 F HN 0.481 nan 8.300 nan 0.000 0.465 48 A N 4.768 127.150 122.820 -0.729 0.000 2.540 48 A HA 0.680 5.000 4.320 -0.000 0.000 0.297 48 A C -2.607 174.589 177.584 -0.647 0.000 1.056 48 A CA -0.547 51.197 52.037 -0.488 0.000 0.700 48 A CB 1.550 20.436 19.000 -0.190 0.000 1.280 48 A HN 1.018 nan 8.150 nan 0.000 0.398 49 L N 1.846 122.857 121.223 -0.354 0.000 2.372 49 L HA 0.548 4.888 4.340 -0.000 0.000 0.273 49 L C -0.751 176.046 176.870 -0.122 0.000 0.989 49 L CA -0.188 54.517 54.840 -0.224 0.000 0.841 49 L CB 1.637 43.660 42.059 -0.060 0.000 1.225 49 L HN 0.681 nan 8.230 nan 0.000 0.414 50 D N 2.972 123.312 120.400 -0.100 0.000 2.398 50 D HA -0.017 4.623 4.640 -0.000 0.000 0.250 50 D C 1.185 177.447 176.300 -0.062 0.000 1.287 50 D CA 0.491 54.449 54.000 -0.071 0.000 0.992 50 D CB 0.985 41.757 40.800 -0.046 0.000 1.071 50 D HN 0.724 nan 8.370 nan 0.000 0.514 51 T N 0.160 114.670 114.554 -0.074 0.000 3.228 51 T HA 0.037 4.387 4.350 -0.000 0.000 0.261 51 T C 1.455 176.129 174.700 -0.042 0.000 1.171 51 T CA 0.564 62.629 62.100 -0.057 0.000 1.056 51 T CB 0.063 68.887 68.868 -0.074 0.000 0.938 51 T HN 0.294 nan 8.240 nan 0.000 0.539 52 G N 0.910 109.684 108.800 -0.042 0.000 2.784 52 G HA2 0.144 4.104 3.960 -0.000 0.000 0.208 52 G HA3 0.144 4.104 3.960 -0.000 0.000 0.208 52 G C 1.431 176.319 174.900 -0.021 0.000 1.120 52 G CA 0.592 45.674 45.100 -0.029 0.000 0.774 52 G HN 0.639 nan 8.290 nan 0.000 0.528 53 T N -3.439 111.101 114.554 -0.023 0.000 2.975 53 T HA 0.125 4.475 4.350 -0.000 0.000 0.261 53 T C 1.174 175.866 174.700 -0.013 0.000 0.984 53 T CA 0.469 62.560 62.100 -0.015 0.000 0.911 53 T CB 0.076 68.936 68.868 -0.014 0.000 1.127 53 T HN 0.081 nan 8.240 nan 0.000 0.514 54 N N 1.431 120.120 118.700 -0.018 0.000 2.713 54 N HA -0.150 4.590 4.740 -0.000 0.000 0.251 54 N C -0.321 175.177 175.510 -0.019 0.000 1.117 54 N CA 0.630 53.673 53.050 -0.013 0.000 0.770 54 N CB -1.014 37.475 38.487 0.003 0.000 1.137 54 N HN 0.648 nan 8.380 nan 0.000 0.566 55 R N 0.829 121.313 120.500 -0.026 0.000 2.590 55 R HA 0.236 4.575 4.340 -0.000 0.000 0.274 55 R C 0.857 177.117 176.300 -0.067 0.000 1.061 55 R CA 0.677 56.759 56.100 -0.029 0.000 1.081 55 R CB 0.494 30.783 30.300 -0.018 0.000 0.984 55 R HN 0.237 nan 8.270 nan 0.000 0.448 56 T N -1.723 112.783 114.554 -0.079 0.000 2.906 56 T HA 0.583 4.933 4.350 -0.000 0.000 0.295 56 T C -0.081 174.541 174.700 -0.130 0.000 1.061 56 T CA -0.869 61.122 62.100 -0.180 0.000 1.000 56 T CB 1.713 70.439 68.868 -0.236 0.000 1.103 56 T HN 0.188 nan 8.240 nan 0.000 0.486 60 Y N 1.864 122.108 120.300 -0.093 0.000 2.299 60 Y HA 0.482 5.032 4.550 -0.000 0.000 0.318 60 Y C 0.171 176.033 175.900 -0.062 0.000 1.205 60 Y CA -0.598 57.425 58.100 -0.127 0.000 1.106 60 Y CB 1.303 39.507 38.460 -0.427 0.000 1.246 60 Y HN 1.073 nan 8.280 nan 0.000 0.415 61 R N 4.281 124.561 120.500 -0.366 0.000 3.301 61 R HA -0.170 4.170 4.340 -0.000 0.000 0.249 61 R C -2.261 174.034 176.300 -0.008 0.000 0.964 61 R CA 0.715 56.706 56.100 -0.182 0.000 0.653 61 R CB -0.819 29.393 30.300 -0.147 0.000 1.043 61 R HN 0.503 nan 8.270 nan 0.000 0.454 62 P HA -0.080 nan 4.420 nan 0.000 0.242 62 P C -0.012 177.298 177.300 0.017 0.000 1.197 62 P CA 0.986 64.135 63.100 0.082 0.000 0.765 62 P CB 0.383 32.183 31.700 0.166 0.000 0.936 63 D N -1.447 118.948 120.400 -0.010 0.000 2.539 63 D HA 0.077 4.717 4.640 -0.000 0.000 0.232 63 D C 0.390 176.658 176.300 -0.054 0.000 1.256 63 D CA -0.113 53.863 54.000 -0.040 0.000 0.810 63 D CB 0.879 41.647 40.800 -0.054 0.000 1.090 63 D HN 0.187 nan 8.370 nan 0.000 0.519 64 E N 1.489 121.653 120.200 -0.059 0.000 2.383 64 E HA 0.217 4.567 4.350 -0.000 0.000 0.264 64 E C 0.122 176.614 176.600 -0.181 0.000 1.050 64 E CA 0.092 56.398 56.400 -0.157 0.000 0.896 64 E CB 1.551 31.114 29.700 -0.227 0.000 0.982 64 E HN -0.070 nan 8.360 nan 0.000 0.424 65 R N 2.076 122.402 120.500 -0.291 0.000 2.407 65 R HA 0.389 4.729 4.340 -0.000 0.000 0.303 65 R C -0.855 175.204 176.300 -0.402 0.000 0.981 65 R CA -0.368 55.614 56.100 -0.196 0.000 0.905 65 R CB 0.775 30.990 30.300 -0.141 0.000 1.099 65 R HN 0.294 nan 8.270 nan 0.000 0.459 66 F N 0.499 120.430 119.950 -0.032 0.000 2.563 66 F HA 0.426 4.953 4.527 0.000 0.000 0.316 66 F C 0.317 176.067 175.800 -0.084 0.000 1.076 66 F CA -0.962 57.011 58.000 -0.045 0.000 0.921 66 F CB 1.778 40.773 39.000 -0.010 0.000 1.209 66 F HN 0.515 nan 8.300 nan 0.000 0.462 67 A N 2.329 125.178 122.820 0.048 0.000 2.566 67 A HA 0.136 4.456 4.320 -0.000 0.000 0.245 67 A C 0.485 178.052 177.584 -0.028 0.000 1.056 67 A CA 0.053 52.016 52.037 -0.123 0.000 0.757 67 A CB -0.518 18.429 19.000 -0.089 0.000 0.979 67 A HN 0.759 nan 8.150 nan 0.000 0.508 68 F N 1.903 121.882 119.950 0.050 0.000 2.664 68 F HA 0.474 5.001 4.527 0.000 0.000 0.296 68 F C 1.233 177.028 175.800 -0.009 0.000 1.125 68 F CA -0.188 57.826 58.000 0.023 0.000 1.444 68 F CB -1.499 37.510 39.000 0.015 0.000 1.114 68 F HN 1.091 nan 8.300 nan 0.000 0.576 69 A N 0.968 123.922 122.820 0.224 0.000 5.684 69 A HA -0.337 3.983 4.320 -0.000 0.000 0.306 69 A C 1.797 179.509 177.584 0.213 0.000 1.885 69 A CA 1.999 54.138 52.037 0.169 0.000 0.721 69 A CB -2.086 16.942 19.000 0.046 0.000 1.295 69 A HN 0.486 nan 8.150 nan 0.000 0.386 70 S N 0.214 115.960 115.700 0.076 0.000 2.507 70 S HA -0.029 4.441 4.470 -0.000 0.000 0.235 70 S C 1.950 176.558 174.600 0.012 0.000 0.988 70 S CA 1.938 60.159 58.200 0.035 0.000 0.944 70 S CB -0.813 62.383 63.200 -0.008 0.000 0.762 70 S HN 1.668 nan 8.310 nan 0.000 0.526 71 T N 0.832 115.402 114.554 0.026 0.000 2.822 71 T HA -0.081 4.269 4.350 -0.000 0.000 0.270 71 T C 1.524 176.173 174.700 -0.085 0.000 1.064 71 T CA 0.716 62.804 62.100 -0.019 0.000 1.131 71 T CB -0.433 68.434 68.868 -0.002 0.000 0.858 71 T HN 0.269 nan 8.240 nan 0.000 0.483 72 I N 1.365 121.852 120.570 -0.139 0.000 2.756 72 I HA -0.026 4.144 4.170 -0.000 0.000 0.262 72 I C 2.251 178.260 176.117 -0.180 0.000 1.225 72 I CA 1.009 62.127 61.300 -0.303 0.000 1.472 72 I CB -0.627 37.103 38.000 -0.450 0.000 1.094 72 I HN 0.404 nan 8.210 nan 0.000 0.454 73 K N 0.576 120.912 120.400 -0.106 0.000 2.063 73 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 73 K C 2.124 178.657 176.600 -0.112 0.000 1.048 73 K CA 1.663 57.892 56.287 -0.097 0.000 0.928 73 K CB -0.108 32.354 32.500 -0.063 0.000 0.713 73 K HN 0.310 nan 8.250 nan 0.000 0.442 74 A N 1.541 124.310 122.820 -0.086 0.000 1.873 74 A HA -0.112 4.208 4.320 -0.000 0.000 0.215 74 A C 2.134 179.643 177.584 -0.124 0.000 1.186 74 A CA 1.152 53.149 52.037 -0.066 0.000 0.616 74 A CB -0.605 18.389 19.000 -0.010 0.000 0.823 74 A HN 0.141 nan 8.150 nan 0.000 0.442 75 L N -0.663 120.489 121.223 -0.118 0.000 2.083 75 L HA -0.155 4.185 4.340 -0.000 0.000 0.209 75 L C 2.711 179.413 176.870 -0.281 0.000 1.083 75 L CA 1.788 56.539 54.840 -0.147 0.000 0.752 75 L CB -1.419 40.619 42.059 -0.035 0.000 0.899 75 L HN 0.331 nan 8.230 nan 0.000 0.433 76 T N -0.085 114.341 114.554 -0.212 0.000 2.720 76 T HA -0.155 4.195 4.350 -0.000 0.000 0.268 76 T C 2.035 176.601 174.700 -0.224 0.000 1.037 76 T CA 1.344 63.322 62.100 -0.202 0.000 1.144 76 T CB -0.231 68.538 68.868 -0.165 0.000 0.864 76 T HN 0.086 nan 8.240 nan 0.000 0.444 77 V N 1.231 121.014 119.914 -0.219 0.000 2.453 77 V HA -0.028 4.092 4.120 -0.000 0.000 0.247 77 V C 2.863 178.799 176.094 -0.263 0.000 1.048 77 V CA 1.667 63.857 62.300 -0.183 0.000 1.049 77 V CB -1.361 30.388 31.823 -0.124 0.000 0.672 77 V HN 0.583 nan 8.190 nan 0.000 0.457 78 G N 0.076 108.564 108.800 -0.520 0.000 2.513 78 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.219 78 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.219 78 G C 1.672 176.024 174.900 -0.913 0.000 1.160 78 G CA 1.524 45.946 45.100 -1.130 0.000 0.767 78 G HN 0.372 nan 8.290 nan 0.000 0.571 79 V N 0.653 120.177 119.914 -0.649 0.000 2.244 79 V HA -0.113 4.007 4.120 -0.000 0.000 0.244 79 V C 2.648 178.662 176.094 -0.135 0.000 1.042 79 V CA 1.651 63.795 62.300 -0.258 0.000 1.006 79 V CB -0.635 31.111 31.823 -0.129 0.000 0.641 79 V HN 0.377 nan 8.190 nan 0.000 0.446 80 L N -0.275 120.871 121.223 -0.127 0.000 2.095 80 L HA -0.320 4.020 4.340 -0.000 0.000 0.229 80 L C 2.208 179.060 176.870 -0.029 0.000 1.097 80 L CA 2.401 57.200 54.840 -0.068 0.000 0.813 80 L CB -0.514 41.501 42.059 -0.072 0.000 0.907 80 L HN 0.264 nan 8.230 nan 0.000 0.445 81 L N -1.821 119.379 121.223 -0.038 0.000 2.109 81 L HA -0.196 4.144 4.340 -0.000 0.000 0.207 81 L C 2.578 179.460 176.870 0.020 0.000 1.086 81 L CA 1.184 56.033 54.840 0.015 0.000 0.760 81 L CB -0.558 41.524 42.059 0.038 0.000 0.910 81 L HN 0.413 nan 8.230 nan 0.000 0.437 82 Q N 0.045 119.854 119.800 0.015 0.000 2.082 82 Q HA -0.236 4.104 4.340 -0.000 0.000 0.211 82 Q C 0.793 176.817 176.000 0.041 0.000 1.002 82 Q CA 1.617 57.456 55.803 0.060 0.000 0.868 82 Q CB -0.049 28.748 28.738 0.098 0.000 0.931 82 Q HN 0.583 nan 8.270 nan 0.000 0.414 87 S N 1.648 117.365 115.700 0.028 0.000 2.626 87 S HA 0.274 4.744 4.470 -0.000 0.000 0.257 87 S C 1.494 176.113 174.600 0.030 0.000 1.288 87 S CA -0.533 57.682 58.200 0.025 0.000 0.980 87 S CB 0.357 63.569 63.200 0.019 0.000 0.975 87 S HN 0.419 nan 8.310 nan 0.000 0.577 88 I N 1.076 121.659 120.570 0.022 0.000 2.202 88 I HA -0.051 4.119 4.170 -0.000 0.000 0.242 88 I C 2.716 178.851 176.117 0.030 0.000 1.091 88 I CA 1.812 63.126 61.300 0.023 0.000 1.368 88 I CB -2.036 35.964 38.000 0.001 0.000 1.058 88 I HN 0.953 nan 8.210 nan 0.000 0.410 89 E N 1.656 121.870 120.200 0.022 0.000 2.085 89 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 89 E C 1.704 178.321 176.600 0.029 0.000 0.994 89 E CA 1.759 58.173 56.400 0.024 0.000 0.801 89 E CB -0.267 29.443 29.700 0.017 0.000 0.743 89 E HN 0.325 nan 8.360 nan 0.000 0.453 90 D N 0.274 120.691 120.400 0.029 0.000 2.170 90 D HA -0.204 4.436 4.640 -0.000 0.000 0.193 90 D C 1.862 178.186 176.300 0.041 0.000 1.004 90 D CA 1.428 55.447 54.000 0.032 0.000 0.860 90 D CB -0.258 40.561 40.800 0.031 0.000 0.931 90 D HN 0.327 nan 8.370 nan 0.000 0.448 91 L N 0.504 121.759 121.223 0.054 0.000 2.362 91 L HA -0.085 4.255 4.340 -0.000 0.000 0.219 91 L C 1.466 178.375 176.870 0.065 0.000 1.134 91 L CA 0.411 55.296 54.840 0.074 0.000 0.807 91 L CB -0.320 41.813 42.059 0.124 0.000 0.927 91 L HN -0.053 nan 8.230 nan 0.000 0.447 92 N N 0.130 118.860 118.700 0.051 0.000 2.571 92 N HA -0.101 4.639 4.740 -0.000 0.000 0.189 92 N C 0.784 176.317 175.510 0.038 0.000 1.154 92 N CA 0.303 53.379 53.050 0.044 0.000 0.907 92 N CB -0.113 38.395 38.487 0.036 0.000 0.977 92 N HN 0.476 nan 8.380 nan 0.000 0.449 93 Q N 1.217 121.039 119.800 0.036 0.000 2.352 93 Q HA 0.062 4.402 4.340 -0.000 0.000 0.260 93 Q C -0.163 175.859 176.000 0.036 0.000 0.976 93 Q CA -0.363 55.459 55.803 0.033 0.000 0.881 93 Q CB 0.773 29.530 28.738 0.031 0.000 1.235 93 Q HN 0.055 nan 8.270 nan 0.000 0.419 94 R N 4.638 125.160 120.500 0.037 0.000 2.216 94 R HA 0.225 4.565 4.340 -0.000 0.000 0.332 94 R C -0.689 175.645 176.300 0.057 0.000 1.056 94 R CA -0.534 55.593 56.100 0.045 0.000 0.901 94 R CB 0.391 30.713 30.300 0.038 0.000 1.039 94 R HN 0.541 nan 8.270 nan 0.000 0.456 95 I N 4.807 125.425 120.570 0.079 0.000 2.342 95 I HA 0.153 4.323 4.170 -0.000 0.000 0.291 95 I C 0.786 177.016 176.117 0.188 0.000 1.010 95 I CA -0.240 61.128 61.300 0.114 0.000 1.308 95 I CB 0.969 39.030 38.000 0.102 0.000 1.400 95 I HN 0.676 nan 8.210 nan 0.000 0.488 96 T N 4.522 119.163 114.554 0.146 0.000 2.944 96 T HA 0.813 5.163 4.350 -0.000 0.000 0.284 96 T C -0.538 174.289 174.700 0.211 0.000 1.010 96 T CA -0.527 61.624 62.100 0.087 0.000 1.025 96 T CB 1.941 70.798 68.868 -0.018 0.000 1.079 96 T HN 0.550 nan 8.240 nan 0.000 0.516 97 Y N -2.097 118.207 120.300 0.007 0.000 2.764 97 Y HA 0.740 5.290 4.550 -0.000 0.000 0.331 97 Y C -0.599 175.302 175.900 0.003 0.000 1.280 97 Y CA -1.392 56.710 58.100 0.003 0.000 1.065 97 Y CB 0.723 39.186 38.460 0.004 0.000 1.319 97 Y HN 0.939 nan 8.280 nan 0.000 0.453 98 T N -2.000 112.626 114.554 0.120 0.000 2.916 98 T HA 0.434 4.784 4.350 -0.000 0.000 0.292 98 T C 0.318 175.072 174.700 0.090 0.000 1.064 98 T CA -1.248 60.869 62.100 0.029 0.000 1.011 98 T CB 2.048 70.927 68.868 0.018 0.000 1.152 98 T HN 0.734 nan 8.240 nan 0.000 0.510 99 R N 0.482 121.007 120.500 0.042 0.000 2.388 99 R HA -0.122 4.218 4.340 -0.000 0.000 0.233 99 R C 0.369 176.701 176.300 0.053 0.000 1.156 99 R CA 1.273 57.405 56.100 0.053 0.000 1.036 99 R CB -0.528 29.785 30.300 0.022 0.000 0.847 99 R HN 0.689 nan 8.270 nan 0.000 0.483 100 D N -0.185 120.245 120.400 0.049 0.000 2.262 100 D HA -0.041 4.599 4.640 -0.000 0.000 0.212 100 D C 0.865 177.186 176.300 0.035 0.000 0.964 100 D CA 0.652 54.671 54.000 0.032 0.000 0.875 100 D CB -0.079 40.731 40.800 0.017 0.000 0.996 100 D HN 0.102 nan 8.370 nan 0.000 0.497 101 D N -0.207 120.232 120.400 0.064 0.000 2.403 101 D HA -0.043 4.597 4.640 -0.000 0.000 0.227 101 D C -0.274 176.049 176.300 0.039 0.000 0.995 101 D CA 0.474 54.508 54.000 0.056 0.000 0.928 101 D CB 0.130 41.004 40.800 0.122 0.000 0.887 101 D HN 0.097 nan 8.370 nan 0.000 0.529 102 L N 0.399 121.657 121.223 0.059 0.000 2.289 102 L HA 0.235 4.575 4.340 -0.000 0.000 0.285 102 L C 0.768 177.658 176.870 0.034 0.000 1.049 102 L CA -0.596 54.272 54.840 0.048 0.000 0.804 102 L CB 1.478 43.583 42.059 0.076 0.000 1.195 102 L HN -0.145 nan 8.230 nan 0.000 0.428 103 V N 1.320 121.255 119.914 0.036 0.000 6.766 103 V HA 0.442 4.562 4.120 -0.000 0.000 0.251 103 V C 0.829 176.963 176.094 0.065 0.000 1.654 103 V CA 0.252 62.582 62.300 0.050 0.000 0.631 103 V CB -0.001 31.858 31.823 0.060 0.000 1.566 103 V HN 0.875 nan 8.190 nan 0.000 0.354 104 N N -0.996 117.762 118.700 0.096 0.000 2.235 104 N HA 0.165 4.905 4.740 -0.000 0.000 0.231 104 N C -0.654 174.978 175.510 0.204 0.000 1.177 104 N CA -0.086 53.033 53.050 0.115 0.000 0.874 104 N CB 0.797 39.343 38.487 0.099 0.000 1.097 104 N HN 0.908 nan 8.380 nan 0.000 0.518 105 Y N 1.264 121.581 120.300 0.029 0.000 2.378 105 Y HA 0.180 4.730 4.550 0.000 0.000 0.309 105 Y C -1.853 174.062 175.900 0.024 0.000 1.161 105 Y CA -0.723 57.397 58.100 0.032 0.000 1.533 105 Y CB -0.245 38.240 38.460 0.042 0.000 1.208 105 Y HN 0.087 nan 8.280 nan 0.000 0.458 106 N N 6.260 124.919 118.700 -0.069 0.000 2.841 106 N HA 0.226 4.966 4.740 -0.000 0.000 0.257 106 N C -2.646 172.771 175.510 -0.154 0.000 1.396 106 N CA -1.491 51.515 53.050 -0.073 0.000 0.823 106 N CB 1.664 40.139 38.487 -0.021 0.000 1.162 106 N HN 0.357 nan 8.380 nan 0.000 0.503 107 P HA -0.054 nan 4.420 nan 0.000 0.220 107 P C 1.121 178.294 177.300 -0.213 0.000 1.148 107 P CA 0.692 63.625 63.100 -0.279 0.000 0.803 107 P CB 0.688 32.196 31.700 -0.320 0.000 0.782 108 I N -0.087 120.372 120.570 -0.185 0.000 3.039 108 I HA -0.043 4.127 4.170 -0.000 0.000 0.270 108 I C 2.369 178.515 176.117 0.048 0.000 1.150 108 I CA 1.651 62.879 61.300 -0.119 0.000 1.448 108 I CB -1.978 35.892 38.000 -0.217 0.000 1.197 108 I HN 0.057 nan 8.210 nan 0.000 0.450 109 T N -0.354 114.202 114.554 0.003 0.000 2.995 109 T HA -0.139 4.211 4.350 -0.000 0.000 0.269 109 T C 1.460 176.294 174.700 0.224 0.000 1.091 109 T CA 1.049 63.195 62.100 0.076 0.000 1.128 109 T CB -0.508 68.270 68.868 -0.150 0.000 0.891 109 T HN 0.567 nan 8.240 nan 0.000 0.492 110 E N 1.057 121.325 120.200 0.112 0.000 2.347 110 E HA -0.083 4.267 4.350 -0.000 0.000 0.196 110 E C 1.631 178.279 176.600 0.079 0.000 1.008 110 E CA 0.507 56.965 56.400 0.096 0.000 0.852 110 E CB -0.081 29.631 29.700 0.020 0.000 0.783 110 E HN 0.277 nan 8.360 nan 0.000 0.505 111 K N 0.351 120.810 120.400 0.099 0.000 2.374 111 K HA 0.106 4.426 4.320 -0.000 0.000 0.196 111 K C 0.364 176.869 176.600 -0.159 0.000 1.023 111 K CA 0.230 56.497 56.287 -0.033 0.000 1.103 111 K CB 0.433 32.890 32.500 -0.072 0.000 0.848 111 K HN 0.427 nan 8.250 nan 0.000 0.528 112 H N -0.325 118.773 119.070 0.047 0.000 2.665 112 H HA 0.137 4.693 4.556 -0.000 0.000 0.248 112 H C 1.253 176.513 175.328 -0.113 0.000 1.175 112 H CA -0.107 55.954 56.048 0.022 0.000 0.952 112 H CB 0.591 30.399 29.762 0.077 0.000 1.883 112 H HN -0.202 nan 8.280 nan 0.000 0.623 113 V N 0.583 120.452 119.914 -0.076 0.000 2.469 113 V HA -0.217 3.903 4.120 -0.000 0.000 0.251 113 V C 1.588 177.477 176.094 -0.343 0.000 1.064 113 V CA 1.863 63.943 62.300 -0.368 0.000 1.066 113 V CB -0.073 31.670 31.823 -0.133 0.000 0.667 113 V HN 0.423 nan 8.190 nan 0.000 0.461 114 D N -0.461 119.832 120.400 -0.178 0.000 2.350 114 D HA 0.006 4.646 4.640 -0.000 0.000 0.213 114 D C 2.037 178.271 176.300 -0.109 0.000 1.031 114 D CA 1.347 55.266 54.000 -0.134 0.000 0.861 114 D CB 0.573 41.320 40.800 -0.090 0.000 0.926 114 D HN 0.656 nan 8.370 nan 0.000 0.520 115 T N -2.803 111.694 114.554 -0.095 0.000 3.004 115 T HA 0.404 4.754 4.350 -0.000 0.000 0.266 115 T C 1.018 175.702 174.700 -0.027 0.000 0.986 115 T CA 0.548 62.625 62.100 -0.038 0.000 0.902 115 T CB 1.018 69.896 68.868 0.016 0.000 1.118 115 T HN 0.187 nan 8.240 nan 0.000 0.522 116 G N 1.590 110.334 108.800 -0.094 0.000 2.888 116 G HA2 -0.055 3.905 3.960 -0.000 0.000 0.441 116 G HA3 -0.055 3.905 3.960 -0.000 0.000 0.441 116 G C -0.708 174.271 174.900 0.131 0.000 1.461 116 G CA -0.138 44.960 45.100 -0.004 0.000 0.897 116 G HN 0.692 nan 8.290 nan 0.000 0.547 117 M N 0.554 120.263 119.600 0.182 0.000 2.501 117 M HA 0.466 4.946 4.480 -0.000 0.000 0.293 117 M C 0.769 177.100 176.300 0.051 0.000 1.192 117 M CA -0.394 54.946 55.300 0.066 0.000 0.886 117 M CB 2.570 35.172 32.600 0.003 0.000 1.710 117 M HN 1.112 nan 8.290 nan 0.000 0.457 118 T N -1.059 113.508 114.554 0.023 0.000 2.802 118 T HA 0.296 4.646 4.350 -0.000 0.000 0.305 118 T C 1.137 175.843 174.700 0.011 0.000 1.053 118 T CA -0.634 61.482 62.100 0.027 0.000 1.058 118 T CB 0.674 69.564 68.868 0.036 0.000 0.988 118 T HN 0.657 nan 8.240 nan 0.000 0.539 119 L N 0.366 121.601 121.223 0.019 0.000 2.131 119 L HA -0.070 4.270 4.340 -0.000 0.000 0.210 119 L C 2.937 179.802 176.870 -0.008 0.000 1.092 119 L CA 1.695 56.534 54.840 -0.002 0.000 0.759 119 L CB -0.621 41.447 42.059 0.016 0.000 0.903 119 L HN 0.861 nan 8.230 nan 0.000 0.435 120 K N 0.661 121.098 120.400 0.061 0.000 2.097 120 K HA -0.195 4.125 4.320 -0.000 0.000 0.206 120 K C 1.833 178.469 176.600 0.061 0.000 1.049 120 K CA 1.409 57.791 56.287 0.158 0.000 0.933 120 K CB 0.087 32.718 32.500 0.218 0.000 0.717 120 K HN 0.339 nan 8.250 nan 0.000 0.442 121 E N 0.252 120.455 120.200 0.006 0.000 2.208 121 E HA -0.126 4.224 4.350 -0.000 0.000 0.193 121 E C 1.938 178.456 176.600 -0.135 0.000 0.988 121 E CA 0.831 57.201 56.400 -0.050 0.000 0.828 121 E CB 0.076 29.737 29.700 -0.066 0.000 0.763 121 E HN 0.303 nan 8.360 nan 0.000 0.478 122 L N 0.361 121.495 121.223 -0.148 0.000 2.162 122 L HA -0.011 4.329 4.340 -0.000 0.000 0.205 122 L C 2.489 179.197 176.870 -0.269 0.000 1.086 122 L CA 0.624 55.354 54.840 -0.184 0.000 0.778 122 L CB -0.345 41.624 42.059 -0.151 0.000 0.928 122 L HN 0.085 nan 8.230 nan 0.000 0.446 123 A N 0.166 122.756 122.820 -0.384 0.000 1.841 123 A HA -0.316 4.004 4.320 -0.000 0.000 0.216 123 A C 2.070 179.115 177.584 -0.898 0.000 1.199 123 A CA 2.141 53.744 52.037 -0.723 0.000 0.621 123 A CB -0.922 17.379 19.000 -1.165 0.000 0.835 123 A HN 0.448 nan 8.150 nan 0.000 0.445 124 D N -0.213 119.557 120.400 -1.049 0.000 2.355 124 D HA -0.293 4.347 4.640 -0.000 0.000 0.192 124 D C 2.166 178.332 176.300 -0.223 0.000 1.014 124 D CA 2.505 56.133 54.000 -0.620 0.000 0.862 124 D CB -0.318 40.383 40.800 -0.165 0.000 0.986 124 D HN 0.354 nan 8.370 nan 0.000 0.456 125 A N 0.315 123.061 122.820 -0.123 0.000 1.892 125 A HA -0.234 4.086 4.320 -0.000 0.000 0.218 125 A C 2.434 180.014 177.584 -0.007 0.000 1.188 125 A CA 3.000 55.032 52.037 -0.007 0.000 0.631 125 A CB -1.106 17.836 19.000 -0.096 0.000 0.822 125 A HN 0.399 nan 8.150 nan 0.000 0.447 126 S N -0.573 115.052 115.700 -0.125 0.000 2.365 126 S HA -0.173 4.297 4.470 -0.000 0.000 0.221 126 S C 1.961 176.510 174.600 -0.084 0.000 1.037 126 S CA 1.803 59.937 58.200 -0.110 0.000 1.060 126 S CB -0.510 62.582 63.200 -0.180 0.000 0.974 126 S HN 0.484 nan 8.310 nan 0.000 0.427 127 L N 0.721 121.843 121.223 -0.169 0.000 2.005 127 L HA -0.029 4.311 4.340 -0.000 0.000 0.207 127 L C 2.956 179.798 176.870 -0.046 0.000 1.072 127 L CA 1.367 56.141 54.840 -0.110 0.000 0.744 127 L CB -0.502 41.470 42.059 -0.145 0.000 0.895 127 L HN 0.307 nan 8.230 nan 0.000 0.433 128 R N -1.044 119.429 120.500 -0.045 0.000 2.115 128 R HA -0.097 4.243 4.340 -0.000 0.000 0.226 128 R C 1.404 177.555 176.300 -0.248 0.000 1.100 128 R CA 1.199 57.230 56.100 -0.114 0.000 0.980 128 R CB -0.114 30.126 30.300 -0.100 0.000 0.875 128 R HN 0.365 nan 8.270 nan 0.000 0.445 129 Y N -0.756 119.553 120.300 0.016 0.000 2.500 129 Y HA 0.210 4.760 4.550 -0.000 0.000 0.246 129 Y C 0.717 176.693 175.900 0.126 0.000 1.146 129 Y CA -0.321 57.818 58.100 0.064 0.000 1.230 129 Y CB 0.959 39.444 38.460 0.040 0.000 1.214 129 Y HN -0.099 nan 8.280 nan 0.000 0.526 130 S N 1.434 117.242 115.700 0.180 0.000 3.698 130 S HA -0.220 4.250 4.470 -0.000 0.000 0.338 130 S C -0.241 174.493 174.600 0.222 0.000 1.089 130 S CA 0.510 58.794 58.200 0.140 0.000 0.991 130 S CB -1.359 61.905 63.200 0.108 0.000 0.909 130 S HN 0.567 nan 8.310 nan 0.000 0.485 131 D N 1.028 121.533 120.400 0.176 0.000 2.346 131 D HA 0.131 4.771 4.640 -0.000 0.000 0.260 131 D C 1.362 177.715 176.300 0.088 0.000 1.252 131 D CA -0.171 53.911 54.000 0.137 0.000 0.895 131 D CB 0.325 41.143 40.800 0.030 0.000 1.097 131 D HN 0.412 nan 8.370 nan 0.000 0.489 132 N N 2.253 121.040 118.700 0.145 0.000 2.043 132 N HA -0.145 4.595 4.740 -0.000 0.000 0.193 132 N C 1.598 177.133 175.510 0.043 0.000 1.037 132 N CA 1.305 54.414 53.050 0.099 0.000 0.851 132 N CB -0.341 38.228 38.487 0.138 0.000 1.027 132 N HN 0.445 nan 8.380 nan 0.000 0.422 133 T N 1.243 115.800 114.554 0.004 0.000 2.720 133 T HA -0.112 4.238 4.350 -0.000 0.000 0.268 133 T C 1.961 176.592 174.700 -0.115 0.000 1.037 133 T CA 1.520 63.578 62.100 -0.070 0.000 1.144 133 T CB -0.473 68.309 68.868 -0.144 0.000 0.864 133 T HN 0.366 nan 8.240 nan 0.000 0.444 134 A N 1.312 124.059 122.820 -0.122 0.000 1.917 134 A HA -0.232 4.088 4.320 -0.000 0.000 0.219 134 A C 2.274 179.802 177.584 -0.094 0.000 1.182 134 A CA 2.225 54.178 52.037 -0.140 0.000 0.633 134 A CB -0.804 18.116 19.000 -0.133 0.000 0.819 134 A HN 0.495 nan 8.150 nan 0.000 0.448 135 Q N 0.440 120.209 119.800 -0.051 0.000 1.993 135 Q HA -0.191 4.149 4.340 -0.000 0.000 0.202 135 Q C 1.747 177.751 176.000 0.007 0.000 0.984 135 Q CA 2.313 58.094 55.803 -0.036 0.000 0.837 135 Q CB -0.511 28.220 28.738 -0.011 0.000 0.902 135 Q HN 0.588 nan 8.270 nan 0.000 0.423 136 N N -0.276 118.474 118.700 0.084 0.000 2.184 136 N HA -0.152 4.588 4.740 -0.000 0.000 0.190 136 N C 1.477 177.104 175.510 0.194 0.000 1.011 136 N CA 1.400 54.603 53.050 0.254 0.000 0.867 136 N CB -0.174 38.451 38.487 0.230 0.000 0.993 136 N HN 0.349 nan 8.380 nan 0.000 0.433 137 L N -0.497 120.749 121.223 0.038 0.000 2.249 137 L HA 0.134 4.474 4.340 -0.000 0.000 0.207 137 L C 1.915 178.790 176.870 0.008 0.000 1.090 137 L CA 0.281 55.126 54.840 0.008 0.000 0.802 137 L CB -0.058 41.950 42.059 -0.085 0.000 0.947 137 L HN 0.066 nan 8.230 nan 0.000 0.453 138 I N -0.439 120.116 120.570 -0.025 0.000 2.162 138 I HA -0.281 3.889 4.170 -0.000 0.000 0.238 138 I C 2.463 178.559 176.117 -0.035 0.000 1.076 138 I CA 1.073 62.346 61.300 -0.045 0.000 1.353 138 I CB -0.235 37.710 38.000 -0.091 0.000 1.063 138 I HN 0.163 nan 8.210 nan 0.000 0.408 139 L N 1.102 122.293 121.223 -0.053 0.000 2.103 139 L HA -0.332 4.008 4.340 -0.000 0.000 0.215 139 L C 2.632 179.486 176.870 -0.026 0.000 1.080 139 L CA 1.874 56.640 54.840 -0.122 0.000 0.764 139 L CB -0.379 41.499 42.059 -0.302 0.000 0.890 139 L HN 0.308 nan 8.230 nan 0.000 0.435 140 K N -1.011 119.466 120.400 0.128 0.000 2.155 140 K HA -0.165 4.155 4.320 -0.000 0.000 0.203 140 K C 1.949 178.600 176.600 0.086 0.000 1.052 140 K CA 0.792 57.192 56.287 0.190 0.000 0.948 140 K CB 0.131 32.758 32.500 0.212 0.000 0.728 140 K HN 0.367 nan 8.250 nan 0.000 0.448 141 Q N 0.420 120.246 119.800 0.043 0.000 2.436 141 Q HA -0.084 4.256 4.340 -0.000 0.000 0.209 141 Q C 1.808 177.815 176.000 0.012 0.000 0.965 141 Q CA 0.900 56.717 55.803 0.024 0.000 0.910 141 Q CB 0.227 28.971 28.738 0.010 0.000 0.980 141 Q HN 0.568 nan 8.270 nan 0.000 0.491 142 I N -5.969 114.601 120.570 -0.001 0.000 4.057 142 I HA 0.414 4.584 4.170 -0.000 0.000 0.334 142 I C 1.041 177.156 176.117 -0.003 0.000 1.308 142 I CA 0.616 61.909 61.300 -0.011 0.000 1.125 142 I CB 0.752 38.729 38.000 -0.038 0.000 1.034 142 I HN 0.038 nan 8.210 nan 0.000 0.401 143 G N 0.753 109.561 108.800 0.012 0.000 2.227 143 G HA2 0.196 4.156 3.960 -0.000 0.000 0.168 143 G HA3 0.196 4.156 3.960 -0.000 0.000 0.168 143 G C 0.596 175.514 174.900 0.030 0.000 1.006 143 G CA -0.284 44.832 45.100 0.026 0.000 0.684 143 G HN 1.355 nan 8.290 nan 0.000 0.489 144 G N -0.615 108.182 108.800 -0.006 0.000 2.757 144 G HA2 0.184 4.144 3.960 -0.000 0.000 0.638 144 G HA3 0.184 4.144 3.960 -0.000 0.000 0.638 144 G C -0.974 173.827 174.900 -0.165 0.000 1.344 144 G CA 0.179 45.235 45.100 -0.074 0.000 0.855 144 G HN 0.489 nan 8.290 nan 0.000 0.537 145 P HA -0.106 nan 4.420 nan 0.000 0.216 145 P C 1.553 178.814 177.300 -0.064 0.000 1.154 145 P CA 2.039 65.036 63.100 -0.173 0.000 0.865 145 P CB 0.136 31.758 31.700 -0.130 0.000 0.789 146 E N -0.506 119.679 120.200 -0.024 0.000 2.208 146 E HA -0.092 4.258 4.350 -0.000 0.000 0.193 146 E C 1.608 178.205 176.600 -0.004 0.000 0.988 146 E CA 1.349 57.748 56.400 -0.002 0.000 0.828 146 E CB -0.827 28.882 29.700 0.016 0.000 0.763 146 E HN 0.129 nan 8.360 nan 0.000 0.478 147 S N 0.161 115.854 115.700 -0.011 0.000 2.461 147 S HA -0.027 4.443 4.470 -0.000 0.000 0.228 147 S C 1.649 176.240 174.600 -0.015 0.000 1.005 147 S CA 0.544 58.740 58.200 -0.006 0.000 0.942 147 S CB -0.184 63.016 63.200 -0.001 0.000 0.776 147 S HN 0.256 nan 8.310 nan 0.000 0.514 148 L N 2.191 123.390 121.223 -0.039 0.000 2.093 148 L HA 0.079 4.419 4.340 -0.000 0.000 0.208 148 L C 2.148 179.006 176.870 -0.020 0.000 1.085 148 L CA 1.720 56.533 54.840 -0.045 0.000 0.755 148 L CB -0.564 41.440 42.059 -0.092 0.000 0.904 148 L HN 0.108 nan 8.230 nan 0.000 0.435 149 K N -0.329 120.063 120.400 -0.013 0.000 1.978 149 K HA -0.266 4.054 4.320 -0.000 0.000 0.214 149 K C 2.210 178.813 176.600 0.005 0.000 1.049 149 K CA 2.102 58.390 56.287 0.001 0.000 0.939 149 K CB -0.104 32.401 32.500 0.009 0.000 0.721 149 K HN 0.191 nan 8.250 nan 0.000 0.441 150 K N 0.601 121.005 120.400 0.006 0.000 2.113 150 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 150 K C 2.023 178.632 176.600 0.015 0.000 1.047 150 K CA 1.637 57.929 56.287 0.008 0.000 0.928 150 K CB 0.043 32.548 32.500 0.009 0.000 0.716 150 K HN 0.192 nan 8.250 nan 0.000 0.446 151 E N 0.376 120.592 120.200 0.027 0.000 2.106 151 E HA -0.138 4.212 4.350 -0.000 0.000 0.192 151 E C 2.041 178.675 176.600 0.057 0.000 0.984 151 E CA 0.957 57.388 56.400 0.052 0.000 0.806 151 E CB -0.038 29.708 29.700 0.078 0.000 0.750 151 E HN 0.339 nan 8.360 nan 0.000 0.458 152 L N 0.628 121.879 121.223 0.047 0.000 2.109 152 L HA -0.111 4.229 4.340 -0.000 0.000 0.207 152 L C 2.502 179.362 176.870 -0.017 0.000 1.086 152 L CA 0.662 55.514 54.840 0.021 0.000 0.760 152 L CB -0.340 41.729 42.059 0.017 0.000 0.910 152 L HN -0.037 nan 8.230 nan 0.000 0.437 153 R N 0.638 121.133 120.500 -0.009 0.000 2.083 153 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 153 R C 2.134 178.420 176.300 -0.023 0.000 1.137 153 R CA 1.222 57.311 56.100 -0.017 0.000 0.951 153 R CB -0.706 29.588 30.300 -0.010 0.000 0.851 153 R HN 0.351 nan 8.270 nan 0.000 0.434 154 K N 0.802 121.194 120.400 -0.014 0.000 2.103 154 K HA -0.123 4.197 4.320 -0.000 0.000 0.207 154 K C 2.172 178.748 176.600 -0.039 0.000 1.048 154 K CA 1.639 57.916 56.287 -0.017 0.000 0.930 154 K CB -0.228 32.272 32.500 -0.000 0.000 0.716 154 K HN 0.324 nan 8.250 nan 0.000 0.444 155 I N -3.978 116.554 120.570 -0.064 0.000 2.617 155 I HA 0.102 4.272 4.170 -0.000 0.000 0.256 155 I C 1.083 177.133 176.117 -0.111 0.000 1.167 155 I CA 1.188 62.418 61.300 -0.118 0.000 1.469 155 I CB 0.277 38.135 38.000 -0.236 0.000 1.098 155 I HN 0.140 nan 8.210 nan 0.000 0.436 156 G N 1.165 109.911 108.800 -0.090 0.000 2.215 156 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.187 156 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.187 156 G C -0.574 174.279 174.900 -0.079 0.000 1.039 156 G CA 0.008 45.061 45.100 -0.077 0.000 0.771 156 G HN 0.390 nan 8.290 nan 0.000 0.507 157 D N 0.685 121.040 120.400 -0.075 0.000 2.500 157 D HA 0.463 5.103 4.640 -0.000 0.000 0.219 157 D C 1.038 177.312 176.300 -0.043 0.000 1.137 157 D CA -0.491 53.469 54.000 -0.067 0.000 0.946 157 D CB 0.925 41.684 40.800 -0.067 0.000 1.022 157 D HN 0.163 nan 8.370 nan 0.000 0.518 158 E N 1.509 121.683 120.200 -0.044 0.000 2.494 158 E HA 0.046 4.396 4.350 -0.000 0.000 0.193 158 E C 1.355 177.941 176.600 -0.023 0.000 1.074 158 E CA 0.175 56.556 56.400 -0.031 0.000 0.867 158 E CB 0.512 30.192 29.700 -0.034 0.000 0.924 158 E HN 0.333 nan 8.360 nan 0.000 0.502 159 V N -1.053 118.847 119.914 -0.023 0.000 2.690 159 V HA 0.043 4.162 4.120 -0.000 0.000 0.240 159 V C 0.907 177.019 176.094 0.030 0.000 1.078 159 V CA 0.566 62.862 62.300 -0.007 0.000 1.102 159 V CB 0.156 31.968 31.823 -0.019 0.000 0.800 159 V HN 0.045 nan 8.190 nan 0.000 0.479 160 T N 3.115 117.689 114.554 0.033 0.000 2.902 160 T HA 0.060 4.410 4.350 -0.000 0.000 0.301 160 T C 0.260 175.029 174.700 0.115 0.000 1.012 160 T CA 0.498 62.648 62.100 0.083 0.000 1.151 160 T CB -0.214 68.636 68.868 -0.030 0.000 0.946 160 T HN 0.467 nan 8.240 nan 0.000 0.542 161 N N 4.333 123.185 118.700 0.253 0.000 2.762 161 N HA 0.230 4.970 4.740 -0.000 0.000 0.252 161 N C -3.005 172.654 175.510 0.249 0.000 1.269 161 N CA -1.779 51.378 53.050 0.178 0.000 0.799 161 N CB 1.143 39.688 38.487 0.097 0.000 1.173 161 N HN 0.231 nan 8.380 nan 0.000 0.516 162 P HA 0.127 nan 4.420 nan 0.000 0.268 162 P C -0.143 177.216 177.300 0.099 0.000 1.205 162 P CA 0.296 63.519 63.100 0.205 0.000 0.771 162 P CB 1.110 32.841 31.700 0.051 0.000 0.858 163 E N 1.268 121.515 120.200 0.078 0.000 2.614 163 E HA 0.130 4.480 4.350 -0.000 0.000 0.201 163 E C 0.375 177.006 176.600 0.051 0.000 0.889 163 E CA -0.009 56.417 56.400 0.045 0.000 1.564 163 E CB 0.617 30.338 29.700 0.036 0.000 1.623 163 E HN 0.381 nan 8.360 nan 0.000 0.898 164 R N -0.132 120.402 120.500 0.056 0.000 2.930 164 R HA 0.569 4.909 4.340 -0.000 0.000 0.257 164 R C -0.742 175.618 176.300 0.099 0.000 1.107 164 R CA -0.651 55.529 56.100 0.134 0.000 0.999 164 R CB 1.377 31.747 30.300 0.116 0.000 1.209 164 R HN -0.171 nan 8.270 nan 0.000 0.486 165 F N 0.215 120.186 119.950 0.035 0.000 2.461 165 F HA 0.290 4.817 4.527 -0.000 0.000 0.337 165 F C 0.893 176.714 175.800 0.034 0.000 1.079 165 F CA -0.837 57.182 58.000 0.033 0.000 1.032 165 F CB 0.874 39.886 39.000 0.019 0.000 1.327 165 F HN 0.098 nan 8.300 nan 0.000 0.491 166 E N 2.123 122.471 120.200 0.248 0.000 2.354 166 E HA 0.133 4.483 4.350 -0.000 0.000 0.269 166 E C -1.933 174.745 176.600 0.130 0.000 1.036 166 E CA -1.477 55.012 56.400 0.148 0.000 0.876 166 E CB 0.907 30.676 29.700 0.115 0.000 1.009 166 E HN 0.189 nan 8.360 nan 0.000 0.416 167 P HA 0.067 nan 4.420 nan 0.000 0.261 167 P C 0.220 177.560 177.300 0.067 0.000 1.352 167 P CA 0.190 63.336 63.100 0.076 0.000 0.891 167 P CB 0.564 32.303 31.700 0.064 0.000 1.383 168 E N 0.906 121.154 120.200 0.080 0.000 2.158 168 E HA -0.099 4.251 4.350 -0.000 0.000 0.191 168 E C 2.004 178.631 176.600 0.045 0.000 0.982 168 E CA 0.647 57.085 56.400 0.062 0.000 0.823 168 E CB -1.426 28.314 29.700 0.066 0.000 0.766 168 E HN 0.258 nan 8.360 nan 0.000 0.468 169 L N 1.039 122.296 121.223 0.056 0.000 2.151 169 L HA -0.204 4.136 4.340 -0.000 0.000 0.215 169 L C 1.406 178.249 176.870 -0.046 0.000 1.084 169 L CA 1.971 56.815 54.840 0.008 0.000 0.764 169 L CB -1.328 40.763 42.059 0.054 0.000 0.891 169 L HN -0.065 nan 8.230 nan 0.000 0.435 170 N N 0.507 119.204 118.700 -0.006 0.000 2.396 170 N HA -0.100 4.640 4.740 -0.000 0.000 0.180 170 N C 0.408 175.924 175.510 0.010 0.000 1.028 170 N CA 0.848 53.893 53.050 -0.009 0.000 0.893 170 N CB -0.297 38.202 38.487 0.019 0.000 0.967 170 N HN 0.674 nan 8.380 nan 0.000 0.440 171 E N 1.419 121.629 120.200 0.016 0.000 2.323 171 E HA 0.098 4.448 4.350 -0.000 0.000 0.313 171 E C -0.706 175.899 176.600 0.010 0.000 1.236 171 E CA -0.041 56.380 56.400 0.034 0.000 1.333 171 E CB 0.099 29.819 29.700 0.033 0.000 1.138 171 E HN -0.033 nan 8.360 nan 0.000 0.492 172 V N 2.570 122.483 119.914 -0.001 0.000 2.378 172 V HA 0.189 4.309 4.120 -0.000 0.000 0.288 172 V C 0.170 176.196 176.094 -0.113 0.000 1.016 172 V CA -1.230 61.028 62.300 -0.070 0.000 0.840 172 V CB 1.289 33.030 31.823 -0.135 0.000 0.994 172 V HN 0.385 nan 8.190 nan 0.000 0.431 173 N N 4.908 123.531 118.700 -0.128 0.000 2.445 173 N HA 0.491 5.230 4.740 -0.000 0.000 0.264 173 N C -2.585 172.726 175.510 -0.331 0.000 1.227 173 N CA -1.543 51.360 53.050 -0.244 0.000 0.963 173 N CB 0.759 39.203 38.487 -0.071 0.000 1.188 173 N HN 0.339 nan 8.380 nan 0.000 0.491 174 P HA 0.203 nan 4.420 nan 0.000 0.274 174 P C 0.855 178.044 177.300 -0.185 0.000 1.237 174 P CA 0.140 63.054 63.100 -0.310 0.000 0.793 174 P CB 0.571 32.100 31.700 -0.285 0.000 0.977 175 G N 0.320 109.023 108.800 -0.163 0.000 2.498 175 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.229 175 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.229 175 G C 0.017 174.850 174.900 -0.113 0.000 1.156 175 G CA -0.177 44.852 45.100 -0.119 0.000 0.680 175 G HN 0.611 nan 8.290 nan 0.000 0.512 176 E N 1.140 121.265 120.200 -0.124 0.000 2.413 176 E HA 0.366 4.716 4.350 -0.000 0.000 0.263 176 E C 1.327 177.860 176.600 -0.111 0.000 1.015 176 E CA 0.797 57.133 56.400 -0.106 0.000 0.916 176 E CB 0.751 30.388 29.700 -0.105 0.000 0.947 176 E HN 0.561 nan 8.360 nan 0.000 0.440 177 T N -0.732 113.771 114.554 -0.085 0.000 3.040 177 T HA -0.047 4.303 4.350 -0.000 0.000 0.266 177 T C 0.494 175.156 174.700 -0.065 0.000 1.005 177 T CA -0.542 61.514 62.100 -0.074 0.000 0.906 177 T CB 0.144 68.982 68.868 -0.050 0.000 1.082 177 T HN 0.506 nan 8.240 nan 0.000 0.531 178 Q N 1.696 121.453 119.800 -0.072 0.000 2.255 178 Q HA 0.125 4.465 4.340 -0.000 0.000 0.280 178 Q C -0.649 175.261 176.000 -0.150 0.000 1.068 178 Q CA 0.227 55.988 55.803 -0.069 0.000 0.911 178 Q CB 0.021 28.726 28.738 -0.054 0.000 1.157 178 Q HN 0.278 nan 8.270 nan 0.000 0.380 179 D N 1.016 121.325 120.400 -0.151 0.000 3.041 179 D HA -0.140 4.500 4.640 -0.000 0.000 0.220 179 D C -0.506 175.125 176.300 -1.115 0.000 1.157 179 D CA 1.700 55.402 54.000 -0.495 0.000 0.876 179 D CB -1.352 39.181 40.800 -0.444 0.000 1.107 179 D HN 0.871 nan 8.370 nan 0.000 0.422 180 T N -3.382 110.930 114.554 -0.402 0.000 2.945 180 T HA 0.719 5.069 4.350 -0.000 0.000 0.286 180 T C 0.127 174.980 174.700 0.255 0.000 1.025 180 T CA -0.329 61.663 62.100 -0.181 0.000 1.039 180 T CB 3.166 71.969 68.868 -0.108 0.000 1.068 180 T HN 0.038 nan 8.240 nan 0.000 0.497 181 S N -0.306 115.597 115.700 0.338 0.000 2.843 181 S HA 0.829 5.299 4.470 -0.000 0.000 0.301 181 S C -0.905 173.804 174.600 0.182 0.000 1.206 181 S CA -0.251 58.099 58.200 0.250 0.000 0.875 181 S CB 1.183 64.540 63.200 0.263 0.000 1.248 181 S HN 1.384 nan 8.310 nan 0.000 0.555 182 T N -1.167 113.458 114.554 0.119 0.000 2.916 182 T HA 0.761 5.111 4.350 -0.000 0.000 0.292 182 T C 1.299 176.048 174.700 0.082 0.000 1.064 182 T CA -0.020 62.154 62.100 0.123 0.000 1.011 182 T CB 0.990 69.880 68.868 0.037 0.000 1.152 182 T HN 1.021 nan 8.240 nan 0.000 0.510 183 A N 1.030 123.913 122.820 0.106 0.000 1.915 183 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 183 A C 2.388 179.953 177.584 -0.031 0.000 1.198 183 A CA 2.301 54.377 52.037 0.066 0.000 0.647 183 A CB -1.020 18.050 19.000 0.116 0.000 0.825 183 A HN 0.934 nan 8.150 nan 0.000 0.456 184 R N -0.941 119.435 120.500 -0.207 0.000 2.092 184 R HA -0.021 4.319 4.340 -0.000 0.000 0.231 184 R C 2.236 178.301 176.300 -0.393 0.000 1.119 184 R CA 1.297 57.008 56.100 -0.647 0.000 0.970 184 R CB -0.278 29.654 30.300 -0.614 0.000 0.864 184 R HN 0.501 nan 8.270 nan 0.000 0.440 185 A N 0.513 123.215 122.820 -0.195 0.000 1.887 185 A HA 0.038 4.358 4.320 -0.000 0.000 0.212 185 A C 2.083 179.619 177.584 -0.080 0.000 1.198 185 A CA 0.380 52.341 52.037 -0.127 0.000 0.628 185 A CB -0.316 18.639 19.000 -0.075 0.000 0.847 185 A HN 0.254 nan 8.150 nan 0.000 0.449 186 L N -0.388 120.810 121.223 -0.042 0.000 2.017 186 L HA -0.212 4.128 4.340 -0.000 0.000 0.208 186 L C 3.111 179.973 176.870 -0.013 0.000 1.073 186 L CA 1.196 56.021 54.840 -0.025 0.000 0.745 186 L CB -0.589 41.469 42.059 -0.002 0.000 0.894 186 L HN 0.446 nan 8.230 nan 0.000 0.432 187 A N -0.577 122.244 122.820 0.001 0.000 1.908 187 A HA -0.211 4.109 4.320 -0.000 0.000 0.218 187 A C 2.361 179.956 177.584 0.017 0.000 1.181 187 A CA 2.433 54.499 52.037 0.048 0.000 0.627 187 A CB -0.881 18.226 19.000 0.178 0.000 0.818 187 A HN 0.381 nan 8.150 nan 0.000 0.445 188 T N -0.482 114.044 114.554 -0.047 0.000 2.737 188 T HA -0.079 4.271 4.350 -0.000 0.000 0.265 188 T C 2.333 176.977 174.700 -0.092 0.000 1.038 188 T CA 1.561 63.618 62.100 -0.071 0.000 1.144 188 T CB -0.276 68.510 68.868 -0.136 0.000 0.866 188 T HN 0.464 nan 8.240 nan 0.000 0.434 189 S N 1.278 116.921 115.700 -0.096 0.000 2.351 189 S HA -0.088 4.382 4.470 -0.000 0.000 0.220 189 S C 1.958 176.538 174.600 -0.032 0.000 1.035 189 S CA 0.959 59.089 58.200 -0.117 0.000 1.031 189 S CB -0.624 62.545 63.200 -0.052 0.000 0.928 189 S HN 0.251 nan 8.310 nan 0.000 0.433 190 L N 2.058 123.311 121.223 0.051 0.000 2.021 190 L HA -0.229 4.111 4.340 -0.000 0.000 0.215 190 L C 2.507 179.420 176.870 0.073 0.000 1.074 190 L CA 2.261 57.165 54.840 0.107 0.000 0.760 190 L CB -0.957 41.139 42.059 0.063 0.000 0.889 190 L HN 0.447 nan 8.230 nan 0.000 0.433 191 Q N -0.965 118.837 119.800 0.004 0.000 2.061 191 Q HA -0.259 4.081 4.340 -0.000 0.000 0.204 191 Q C 2.120 178.094 176.000 -0.044 0.000 0.984 191 Q CA 2.214 58.004 55.803 -0.021 0.000 0.846 191 Q CB -0.321 28.400 28.738 -0.028 0.000 0.902 191 Q HN 0.600 nan 8.270 nan 0.000 0.421 192 A N 0.324 123.061 122.820 -0.137 0.000 1.873 192 A HA -0.203 4.117 4.320 -0.000 0.000 0.218 192 A C 1.787 179.249 177.584 -0.204 0.000 1.193 192 A CA 1.761 53.645 52.037 -0.256 0.000 0.629 192 A CB -1.092 17.622 19.000 -0.476 0.000 0.826 192 A HN 0.526 nan 8.150 nan 0.000 0.447 193 F N -0.204 119.746 119.950 0.001 0.000 2.113 193 F HA 0.015 4.542 4.527 -0.000 0.000 0.297 193 F C 2.799 178.616 175.800 0.028 0.000 1.103 193 F CA 0.928 58.936 58.000 0.014 0.000 1.248 193 F CB -0.800 38.209 39.000 0.016 0.000 0.999 193 F HN 0.251 nan 8.300 nan 0.000 0.475 194 A N -0.942 122.006 122.820 0.214 0.000 2.021 194 A HA 0.142 4.462 4.320 -0.000 0.000 0.216 194 A C 1.940 179.598 177.584 0.123 0.000 1.163 194 A CA 1.136 53.270 52.037 0.162 0.000 0.676 194 A CB -0.425 18.660 19.000 0.142 0.000 0.818 194 A HN 0.414 nan 8.150 nan 0.000 0.453 195 L N -1.976 119.292 121.223 0.075 0.000 2.806 195 L HA 0.184 4.524 4.340 -0.000 0.000 0.242 195 L C 1.206 178.093 176.870 0.030 0.000 1.068 195 L CA -0.122 54.748 54.840 0.050 0.000 0.923 195 L CB -0.087 41.975 42.059 0.004 0.000 1.364 195 L HN 0.130 nan 8.230 nan 0.000 0.511 196 E N 1.244 121.449 120.200 0.009 0.000 4.145 196 E HA 0.016 4.366 4.350 -0.000 0.000 0.483 196 E C -0.074 176.527 176.600 0.002 0.000 0.739 196 E CA 0.463 56.856 56.400 -0.012 0.000 2.968 196 E CB 0.057 29.727 29.700 -0.052 0.000 2.129 196 E HN 0.255 nan 8.360 nan 0.000 0.614 197 D N -1.069 119.323 120.400 -0.013 0.000 2.395 197 D HA 0.085 4.725 4.640 -0.000 0.000 0.213 197 D C 0.748 177.053 176.300 0.008 0.000 1.110 197 D CA -0.009 53.991 54.000 0.001 0.000 0.835 197 D CB 0.124 40.921 40.800 -0.006 0.000 0.965 197 D HN -0.032 nan 8.370 nan 0.000 0.505 198 K N -0.056 120.342 120.400 -0.002 0.000 2.439 198 K HA 0.236 4.556 4.320 -0.000 0.000 0.197 198 K C -0.033 176.643 176.600 0.128 0.000 1.041 198 K CA 0.563 56.864 56.287 0.023 0.000 0.970 198 K CB 0.174 32.607 32.500 -0.111 0.000 0.773 198 K HN 0.256 nan 8.250 nan 0.000 0.479 199 L N -0.276 121.019 121.223 0.120 0.000 2.424 199 L HA 0.419 4.759 4.340 -0.000 0.000 0.258 199 L C -2.563 174.347 176.870 0.067 0.000 0.995 199 L CA -2.614 52.295 54.840 0.114 0.000 0.821 199 L CB 2.378 44.524 42.059 0.146 0.000 1.383 199 L HN -0.231 nan 8.230 nan 0.000 0.410 200 P HA 0.168 nan 4.420 nan 0.000 0.275 200 P C 0.310 177.625 177.300 0.025 0.000 1.266 200 P CA -0.527 62.590 63.100 0.030 0.000 0.793 200 P CB 0.613 32.324 31.700 0.019 0.000 1.074 201 S N -0.333 115.376 115.700 0.016 0.000 2.368 201 S HA -0.242 4.228 4.470 -0.000 0.000 0.225 201 S C 1.805 176.401 174.600 -0.006 0.000 1.030 201 S CA 1.513 59.720 58.200 0.011 0.000 0.999 201 S CB -1.107 62.096 63.200 0.006 0.000 0.844 201 S HN 0.568 nan 8.310 nan 0.000 0.459 202 E N 2.163 122.352 120.200 -0.018 0.000 2.118 202 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 202 E C 1.835 178.400 176.600 -0.060 0.000 0.992 202 E CA 1.587 57.962 56.400 -0.042 0.000 0.804 202 E CB -0.389 29.287 29.700 -0.040 0.000 0.741 202 E HN 0.662 nan 8.360 nan 0.000 0.458 203 K N -0.563 119.818 120.400 -0.033 0.000 2.167 203 K HA -0.007 4.313 4.320 -0.000 0.000 0.203 203 K C 2.243 178.831 176.600 -0.019 0.000 1.052 203 K CA 0.744 57.010 56.287 -0.035 0.000 0.956 203 K CB -0.015 32.488 32.500 0.006 0.000 0.735 203 K HN -0.069 nan 8.250 nan 0.000 0.451 204 R N 1.498 122.009 120.500 0.018 0.000 2.103 204 R HA -0.132 4.208 4.340 -0.000 0.000 0.234 204 R C 2.068 178.376 176.300 0.013 0.000 1.132 204 R CA 1.528 57.657 56.100 0.048 0.000 0.925 204 R CB -0.666 29.672 30.300 0.064 0.000 0.842 204 R HN 0.117 nan 8.270 nan 0.000 0.430 205 E N 0.428 120.614 120.200 -0.024 0.000 2.136 205 E HA -0.230 4.120 4.350 -0.000 0.000 0.202 205 E C 2.037 178.552 176.600 -0.142 0.000 1.019 205 E CA 1.101 57.460 56.400 -0.068 0.000 0.819 205 E CB -0.394 29.256 29.700 -0.082 0.000 0.739 205 E HN 0.305 nan 8.360 nan 0.000 0.458 206 L N -0.070 121.023 121.223 -0.217 0.000 2.027 206 L HA -0.174 4.166 4.340 -0.000 0.000 0.206 206 L C 2.500 179.068 176.870 -0.504 0.000 1.074 206 L CA 0.792 55.349 54.840 -0.471 0.000 0.745 206 L CB -0.241 41.504 42.059 -0.522 0.000 0.898 206 L HN 0.188 nan 8.230 nan 0.000 0.433 207 L N 0.166 121.294 121.223 -0.159 0.000 1.994 207 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 207 L C 2.305 179.261 176.870 0.144 0.000 1.071 207 L CA 1.731 56.645 54.840 0.123 0.000 0.745 207 L CB -0.407 41.740 42.059 0.146 0.000 0.892 207 L HN 0.113 nan 8.230 nan 0.000 0.431 208 I N -0.161 120.466 120.570 0.095 0.000 2.069 208 I HA -0.387 3.783 4.170 -0.000 0.000 0.237 208 I C 2.192 178.353 176.117 0.073 0.000 1.053 208 I CA 1.796 63.175 61.300 0.133 0.000 1.311 208 I CB -0.746 37.346 38.000 0.154 0.000 1.030 208 I HN 0.327 nan 8.210 nan 0.000 0.398 209 D N 0.196 120.573 120.400 -0.037 0.000 2.133 209 D HA -0.240 4.400 4.640 -0.000 0.000 0.192 209 D C 1.919 178.252 176.300 0.055 0.000 1.001 209 D CA 1.326 55.291 54.000 -0.058 0.000 0.844 209 D CB -0.477 40.225 40.800 -0.163 0.000 0.944 209 D HN 0.412 nan 8.370 nan 0.000 0.447 210 W N 0.670 121.978 121.300 0.013 0.000 2.342 210 W HA -0.038 4.622 4.660 0.000 0.000 0.297 210 W C 2.429 178.956 176.519 0.013 0.000 1.213 210 W CA 0.622 57.974 57.345 0.011 0.000 1.251 210 W CB -0.778 28.687 29.460 0.009 0.000 1.136 210 W HN 0.112 nan 8.180 nan 0.000 0.526 211 M N -0.568 119.189 119.600 0.262 0.000 2.287 211 M HA -0.107 4.373 4.480 -0.000 0.000 0.266 211 M C 2.009 178.392 176.300 0.139 0.000 1.079 211 M CA 1.161 56.568 55.300 0.179 0.000 1.146 211 M CB -0.507 32.200 32.600 0.177 0.000 1.374 211 M HN -0.198 nan 8.290 nan 0.000 0.435 212 K N 0.493 120.972 120.400 0.131 0.000 2.160 212 K HA -0.141 4.179 4.320 -0.000 0.000 0.206 212 K C 1.142 177.782 176.600 0.066 0.000 1.047 212 K CA 1.196 57.538 56.287 0.091 0.000 0.930 212 K CB -0.010 32.509 32.500 0.032 0.000 0.720 212 K HN 0.351 nan 8.250 nan 0.000 0.450 213 R N 0.810 121.353 120.500 0.072 0.000 2.552 213 R HA 0.083 4.423 4.340 -0.000 0.000 0.314 213 R C -0.163 176.142 176.300 0.008 0.000 1.041 213 R CA -0.400 55.727 56.100 0.044 0.000 1.076 213 R CB -0.147 30.188 30.300 0.059 0.000 1.290 213 R HN 0.103 nan 8.270 nan 0.000 0.563 214 N N 1.427 120.132 118.700 0.009 0.000 2.407 214 N HA -0.101 4.639 4.740 -0.000 0.000 0.250 214 N C 1.199 176.649 175.510 -0.100 0.000 1.236 214 N CA 0.690 53.712 53.050 -0.048 0.000 0.879 214 N CB 1.055 39.535 38.487 -0.011 0.000 1.088 214 N HN 0.119 nan 8.380 nan 0.000 0.450 215 T N -1.532 112.897 114.554 -0.207 0.000 3.060 215 T HA -0.004 4.346 4.350 -0.000 0.000 0.249 215 T C 1.248 175.887 174.700 -0.102 0.000 1.079 215 T CA 0.906 62.883 62.100 -0.205 0.000 1.013 215 T CB -0.479 68.131 68.868 -0.430 0.000 0.975 215 T HN 0.604 nan 8.240 nan 0.000 0.518 216 T N -2.602 111.909 114.554 -0.072 0.000 3.044 216 T HA 0.413 4.763 4.350 -0.000 0.000 0.260 216 T C 1.367 176.059 174.700 -0.013 0.000 1.019 216 T CA 0.258 62.345 62.100 -0.022 0.000 0.921 216 T CB 0.206 69.072 68.868 -0.004 0.000 1.053 216 T HN 0.368 nan 8.240 nan 0.000 0.533 217 G N 0.643 109.432 108.800 -0.018 0.000 4.637 217 G HA2 0.289 4.249 3.960 -0.000 0.000 0.294 217 G HA3 0.289 4.249 3.960 -0.000 0.000 0.294 217 G C 0.253 175.150 174.900 -0.006 0.000 1.215 217 G CA -0.376 44.714 45.100 -0.016 0.000 0.943 217 G HN 0.202 nan 8.290 nan 0.000 0.572 218 D N 1.202 121.602 120.400 0.001 0.000 2.264 218 D HA -0.051 4.589 4.640 -0.000 0.000 0.208 218 D C 2.231 178.533 176.300 0.004 0.000 0.966 218 D CA 1.051 55.055 54.000 0.006 0.000 0.864 218 D CB 0.417 41.224 40.800 0.011 0.000 0.933 218 D HN 0.420 nan 8.370 nan 0.000 0.499 219 A N -0.628 122.195 122.820 0.004 0.000 2.387 219 A HA 0.311 4.631 4.320 -0.000 0.000 0.234 219 A C 1.198 178.772 177.584 -0.017 0.000 1.253 219 A CA 0.011 52.050 52.037 0.003 0.000 0.894 219 A CB 0.153 19.166 19.000 0.022 0.000 0.963 219 A HN 0.077 nan 8.150 nan 0.000 0.508 220 L N -2.201 119.005 121.223 -0.029 0.000 2.726 220 L HA 0.455 4.795 4.340 -0.000 0.000 0.220 220 L C 1.714 178.557 176.870 -0.044 0.000 1.692 220 L CA -0.520 54.289 54.840 -0.052 0.000 2.831 220 L CB -0.630 41.385 42.059 -0.072 0.000 2.626 220 L HN 0.094 nan 8.230 nan 0.000 0.786 221 I N 0.100 120.647 120.570 -0.039 0.000 2.118 221 I HA -0.320 3.850 4.170 -0.000 0.000 0.241 221 I C 2.762 178.872 176.117 -0.012 0.000 1.070 221 I CA 1.568 62.853 61.300 -0.024 0.000 1.327 221 I CB -0.265 37.731 38.000 -0.007 0.000 1.034 221 I HN 0.372 nan 8.210 nan 0.000 0.405 222 R N 0.587 121.090 120.500 0.005 0.000 2.134 222 R HA -0.245 4.095 4.340 -0.000 0.000 0.248 222 R C 2.157 178.452 176.300 -0.009 0.000 1.143 222 R CA 1.977 58.087 56.100 0.015 0.000 0.957 222 R CB -0.645 29.667 30.300 0.021 0.000 0.867 222 R HN 0.450 nan 8.270 nan 0.000 0.441 223 A N -0.406 122.402 122.820 -0.020 0.000 2.239 223 A HA 0.060 4.380 4.320 -0.000 0.000 0.209 223 A C 1.595 179.147 177.584 -0.053 0.000 1.171 223 A CA 1.236 53.256 52.037 -0.029 0.000 0.768 223 A CB -0.139 18.848 19.000 -0.021 0.000 0.790 223 A HN 0.479 nan 8.150 nan 0.000 0.478 224 G N -0.734 108.023 108.800 -0.072 0.000 3.441 224 G HA2 0.416 4.376 3.960 -0.000 0.000 0.263 224 G HA3 0.416 4.376 3.960 -0.000 0.000 0.263 224 G C 0.177 174.970 174.900 -0.178 0.000 1.014 224 G CA 0.700 45.739 45.100 -0.103 0.000 0.833 224 G HN 0.850 nan 8.290 nan 0.000 0.514 225 V N -2.406 117.382 119.914 -0.209 0.000 2.864 225 V HA 0.819 4.939 4.120 -0.000 0.000 0.314 225 V C -2.754 173.067 176.094 -0.455 0.000 1.073 225 V CA -2.736 59.311 62.300 -0.421 0.000 0.956 225 V CB 1.870 33.510 31.823 -0.304 0.000 1.023 225 V HN -0.072 nan 8.190 nan 0.000 0.435 226 P HA 0.250 nan 4.420 nan 0.000 0.272 226 P C -0.516 176.686 177.300 -0.164 0.000 1.240 226 P CA -0.288 62.536 63.100 -0.459 0.000 0.791 226 P CB 0.230 31.621 31.700 -0.516 0.000 0.978 227 E N 0.238 120.437 120.200 -0.001 0.000 2.467 227 E HA 0.207 4.557 4.350 -0.000 0.000 0.264 227 E C 0.906 177.645 176.600 0.232 0.000 1.020 227 E CA 0.067 56.522 56.400 0.092 0.000 0.945 227 E CB -0.719 29.020 29.700 0.064 0.000 0.942 227 E HN 0.746 nan 8.360 nan 0.000 0.449 228 G N 1.721 110.641 108.800 0.201 0.000 2.189 228 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.267 228 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.267 228 G C -0.654 174.415 174.900 0.282 0.000 0.975 228 G CA 0.162 45.384 45.100 0.203 0.000 0.644 228 G HN 0.498 nan 8.290 nan 0.000 0.537 229 W N 1.353 122.681 121.300 0.047 0.000 2.358 229 W HA 0.671 5.331 4.660 -0.000 0.000 0.307 229 W C 0.535 177.112 176.519 0.096 0.000 1.203 229 W CA -1.314 56.079 57.345 0.080 0.000 1.279 229 W CB 0.630 30.134 29.460 0.072 0.000 1.264 229 W HN 0.204 nan 8.180 nan 0.000 0.474 230 E N 1.715 122.079 120.200 0.273 0.000 2.384 230 E HA 0.332 4.682 4.350 -0.000 0.000 0.266 230 E C -0.922 175.903 176.600 0.375 0.000 1.012 230 E CA 0.136 56.671 56.400 0.225 0.000 0.901 230 E CB 0.638 30.374 29.700 0.059 0.000 0.967 230 E HN 0.194 nan 8.360 nan 0.000 0.435 231 V N 2.831 122.917 119.914 0.287 0.000 2.656 231 V HA 0.751 4.871 4.120 -0.000 0.000 0.307 231 V C -0.621 175.629 176.094 0.261 0.000 1.051 231 V CA -0.800 61.670 62.300 0.283 0.000 0.893 231 V CB 1.779 33.710 31.823 0.180 0.000 0.999 231 V HN 0.759 nan 8.190 nan 0.000 0.426 232 A N 3.656 126.658 122.820 0.303 0.000 2.335 232 A HA 0.860 5.180 4.320 -0.000 0.000 0.304 232 A C -0.852 176.823 177.584 0.152 0.000 1.118 232 A CA -0.427 51.749 52.037 0.231 0.000 0.757 232 A CB 1.174 20.368 19.000 0.324 0.000 1.188 232 A HN 1.062 nan 8.150 nan 0.000 0.460 233 D N 0.606 121.066 120.400 0.100 0.000 2.570 233 D HA 0.655 5.295 4.640 -0.000 0.000 0.244 233 D C -0.795 175.528 176.300 0.038 0.000 1.178 233 D CA -0.640 53.394 54.000 0.058 0.000 0.881 233 D CB 1.415 42.240 40.800 0.041 0.000 1.453 233 D HN 0.256 nan 8.370 nan 0.000 0.447 234 K N 1.370 121.778 120.400 0.013 0.000 2.756 234 K HA 0.303 4.623 4.320 -0.000 0.000 0.218 234 K C -0.558 176.026 176.600 -0.027 0.000 1.057 234 K CA -0.340 55.945 56.287 -0.003 0.000 1.056 234 K CB 0.534 33.035 32.500 0.001 0.000 1.235 234 K HN 0.671 nan 8.250 nan 0.000 0.547 235 T N -0.544 113.985 114.554 -0.041 0.000 2.623 235 T HA 0.386 4.736 4.350 -0.000 0.000 0.359 235 T C 0.654 175.308 174.700 -0.076 0.000 1.077 235 T CA 0.371 62.427 62.100 -0.074 0.000 1.075 235 T CB 0.478 69.295 68.868 -0.085 0.000 0.999 235 T HN 0.686 nan 8.240 nan 0.000 0.548 236 G N -0.994 107.736 108.800 -0.118 0.000 2.523 236 G HA2 0.726 4.686 3.960 -0.000 0.000 0.291 236 G HA3 0.726 4.686 3.960 -0.000 0.000 0.291 236 G C -1.557 173.233 174.900 -0.183 0.000 1.450 236 G CA -0.505 44.531 45.100 -0.107 0.000 0.790 236 G HN 1.502 nan 8.290 nan 0.000 0.496 237 A N -0.799 121.939 122.820 -0.137 0.000 2.513 237 A HA 0.943 5.263 4.320 -0.000 0.000 0.296 237 A C -0.059 177.513 177.584 -0.020 0.000 1.052 237 A CA 0.314 52.269 52.037 -0.137 0.000 0.714 237 A CB 1.485 20.395 19.000 -0.150 0.000 1.279 237 A HN 2.177 nan 8.150 nan 0.000 0.397 241 Y N 0.006 120.335 120.300 0.049 0.000 4.177 241 Y HA -0.093 4.457 4.550 -0.000 0.000 0.227 241 Y C 1.537 177.491 175.900 0.089 0.000 1.154 241 Y CA 1.645 59.780 58.100 0.059 0.000 1.887 241 Y CB -1.722 36.769 38.460 0.051 0.000 1.594 241 Y HN 2.364 nan 8.280 nan 0.000 0.668 242 G N -0.074 108.825 108.800 0.164 0.000 2.249 242 G HA2 -0.304 3.656 3.960 -0.000 0.000 0.273 242 G HA3 -0.304 3.656 3.960 -0.000 0.000 0.273 242 G C 0.212 175.242 174.900 0.216 0.000 1.036 242 G CA 0.417 45.637 45.100 0.200 0.000 0.824 242 G HN 0.598 nan 8.290 nan 0.000 0.504 243 T N -0.091 114.572 114.554 0.182 0.000 2.888 243 T HA 0.482 4.832 4.350 -0.000 0.000 0.301 243 T C 0.487 175.168 174.700 -0.030 0.000 1.001 243 T CA 0.350 62.510 62.100 0.101 0.000 1.147 243 T CB 1.340 70.273 68.868 0.109 0.000 0.931 243 T HN 0.469 nan 8.240 nan 0.000 0.541 244 R N 3.033 123.449 120.500 -0.139 0.000 2.539 244 R HA 0.367 4.707 4.340 -0.000 0.000 0.295 244 R C -1.277 174.861 176.300 -0.269 0.000 1.138 244 R CA -0.635 55.271 56.100 -0.323 0.000 0.936 244 R CB 0.317 30.365 30.300 -0.421 0.000 1.182 244 R HN 0.543 nan 8.270 nan 0.000 0.459 245 N N 1.415 119.973 118.700 -0.237 0.000 2.402 245 N HA 0.472 5.212 4.740 -0.000 0.000 0.294 245 N C -1.466 173.947 175.510 -0.161 0.000 1.203 245 N CA -0.624 52.306 53.050 -0.199 0.000 0.838 245 N CB 1.872 40.279 38.487 -0.134 0.000 1.306 245 N HN 0.453 nan 8.380 nan 0.000 0.510 246 D N 0.363 120.686 120.400 -0.128 0.000 2.937 246 D HA 0.445 5.085 4.640 -0.000 0.000 0.215 246 D C -1.219 175.047 176.300 -0.056 0.000 1.274 246 D CA -0.466 53.482 54.000 -0.086 0.000 0.869 246 D CB 1.429 42.176 40.800 -0.087 0.000 1.675 246 D HN 0.525 nan 8.370 nan 0.000 0.538 247 I N -0.105 120.447 120.570 -0.031 0.000 2.689 247 I HA 1.015 5.185 4.170 -0.000 0.000 0.299 247 I C -1.171 174.949 176.117 0.006 0.000 1.059 247 I CA -0.718 60.576 61.300 -0.010 0.000 1.055 247 I CB 2.155 40.154 38.000 -0.003 0.000 1.243 247 I HN 0.453 nan 8.210 nan 0.000 0.425 248 A N 5.361 128.186 122.820 0.008 0.000 2.608 248 A HA 0.766 5.086 4.320 -0.000 0.000 0.292 248 A C -1.592 175.974 177.584 -0.029 0.000 1.066 248 A CA -0.577 51.470 52.037 0.015 0.000 0.676 248 A CB 1.524 20.541 19.000 0.028 0.000 1.277 248 A HN 0.573 nan 8.150 nan 0.000 0.413 249 I N 1.907 122.434 120.570 -0.071 0.000 2.441 249 I HA 0.601 4.771 4.170 -0.000 0.000 0.295 249 I C -0.135 175.846 176.117 -0.226 0.000 0.994 249 I CA -0.540 60.583 61.300 -0.296 0.000 1.144 249 I CB 1.063 38.724 38.000 -0.565 0.000 1.314 249 I HN 0.728 nan 8.210 nan 0.000 0.445 250 I N 1.620 122.043 120.570 -0.244 0.000 2.619 250 I HA 0.558 4.728 4.170 -0.000 0.000 0.292 250 I C -1.823 174.299 176.117 0.008 0.000 1.100 250 I CA -0.618 60.717 61.300 0.059 0.000 1.043 250 I CB 2.949 41.065 38.000 0.194 0.000 1.239 250 I HN 0.448 nan 8.210 nan 0.000 0.420 251 W N 5.795 127.116 121.300 0.035 0.000 2.475 251 W HA 0.432 5.093 4.660 0.000 0.000 0.320 251 W C -2.713 173.599 176.519 -0.345 0.000 1.022 251 W CA -1.504 55.767 57.345 -0.123 0.000 1.240 251 W CB 2.300 31.708 29.460 -0.086 0.000 1.328 251 W HN 0.299 nan 8.180 nan 0.000 0.439 255 K N 1.384 121.697 120.400 -0.145 0.000 2.324 255 K HA 0.697 5.017 4.320 -0.000 0.000 0.253 255 K C -0.030 176.497 176.600 -0.121 0.000 0.932 255 K CA 0.003 56.230 56.287 -0.099 0.000 0.799 255 K CB 2.410 34.872 32.500 -0.063 0.000 1.154 255 K HN 0.407 nan 8.250 nan 0.000 0.425 256 G N 1.805 110.559 108.800 -0.077 0.000 2.459 256 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.685 256 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.685 256 G C -1.654 173.216 174.900 -0.050 0.000 1.303 256 G CA -0.960 44.096 45.100 -0.074 0.000 0.907 256 G HN 0.584 nan 8.290 nan 0.000 0.632 257 D N 1.451 121.821 120.400 -0.050 0.000 2.362 257 D HA 0.447 5.087 4.640 -0.000 0.000 0.242 257 D C -1.507 174.722 176.300 -0.119 0.000 1.132 257 D CA -0.293 53.682 54.000 -0.041 0.000 0.907 257 D CB 1.106 41.882 40.800 -0.039 0.000 1.195 257 D HN 0.268 nan 8.370 nan 0.000 0.429 258 P HA 0.023 nan 4.420 nan 0.000 0.269 258 P C -0.527 176.567 177.300 -0.344 0.000 1.209 258 P CA -0.215 62.569 63.100 -0.527 0.000 0.776 258 P CB 0.674 31.817 31.700 -0.929 0.000 0.876 259 V N 3.595 123.317 119.914 -0.320 0.000 2.417 259 V HA 0.195 4.315 4.120 -0.000 0.000 0.291 259 V C 0.406 176.395 176.094 -0.175 0.000 1.024 259 V CA -0.707 61.492 62.300 -0.168 0.000 0.861 259 V CB 1.939 33.737 31.823 -0.040 0.000 0.985 259 V HN 0.261 nan 8.190 nan 0.000 0.436 260 V N 6.071 125.909 119.914 -0.127 0.000 2.539 260 V HA 0.545 4.665 4.120 -0.000 0.000 0.292 260 V C -0.402 175.676 176.094 -0.028 0.000 1.045 260 V CA -0.582 61.670 62.300 -0.080 0.000 0.945 260 V CB 1.578 33.387 31.823 -0.023 0.000 0.993 260 V HN 0.577 nan 8.190 nan 0.000 0.464 261 L N 4.486 125.709 121.223 -0.000 0.000 2.620 261 L HA 0.750 5.090 4.340 -0.000 0.000 0.261 261 L C -0.203 176.682 176.870 0.025 0.000 0.978 261 L CA -0.486 54.361 54.840 0.010 0.000 0.897 261 L CB 1.050 43.106 42.059 -0.005 0.000 1.207 261 L HN 0.781 nan 8.230 nan 0.000 0.425 262 A N 4.403 127.258 122.820 0.058 0.000 2.292 262 A HA 0.835 5.155 4.320 -0.000 0.000 0.319 262 A C -1.028 176.543 177.584 -0.022 0.000 1.206 262 A CA -0.470 51.579 52.037 0.021 0.000 0.835 262 A CB 1.323 20.350 19.000 0.045 0.000 1.164 262 A HN 0.477 nan 8.150 nan 0.000 0.505 263 V N 4.578 124.446 119.914 -0.077 0.000 2.380 263 V HA 0.365 4.485 4.120 -0.000 0.000 0.286 263 V C -0.367 175.594 176.094 -0.222 0.000 1.015 263 V CA -0.133 62.087 62.300 -0.134 0.000 0.834 263 V CB 0.672 32.425 31.823 -0.116 0.000 1.009 263 V HN 0.783 nan 8.190 nan 0.000 0.428 264 L N 3.635 124.643 121.223 -0.358 0.000 2.334 264 L HA 0.986 5.326 4.340 -0.000 0.000 0.270 264 L C 0.155 176.492 176.870 -0.889 0.000 1.018 264 L CA -0.490 53.951 54.840 -0.664 0.000 0.811 264 L CB 2.028 43.552 42.059 -0.892 0.000 1.271 264 L HN 0.687 nan 8.230 nan 0.000 0.443 265 S N -0.048 115.149 115.700 -0.840 0.000 2.550 265 S HA 0.881 5.351 4.470 -0.000 0.000 0.270 265 S C -0.888 173.658 174.600 -0.090 0.000 1.145 265 S CA -0.403 57.551 58.200 -0.411 0.000 0.852 265 S CB 1.985 65.080 63.200 -0.174 0.000 1.119 265 S HN 0.856 nan 8.310 nan 0.000 0.465 266 S N 1.517 117.388 115.700 0.285 0.000 2.688 266 S HA 0.845 5.315 4.470 -0.000 0.000 0.275 266 S C -1.047 173.709 174.600 0.261 0.000 1.175 266 S CA -1.269 57.120 58.200 0.317 0.000 0.818 266 S CB 1.412 64.864 63.200 0.420 0.000 1.157 266 S HN 0.989 nan 8.310 nan 0.000 0.482 267 R N -0.285 120.361 120.500 0.244 0.000 2.869 267 R HA 0.485 4.825 4.340 -0.000 0.000 0.263 267 R C -0.486 175.953 176.300 0.230 0.000 1.066 267 R CA -0.517 55.705 56.100 0.203 0.000 0.960 267 R CB 0.739 31.140 30.300 0.168 0.000 1.221 267 R HN 0.824 nan 8.270 nan 0.000 0.474 268 D N -0.291 120.217 120.400 0.179 0.000 2.327 268 D HA 0.006 4.646 4.640 -0.000 0.000 0.205 268 D C -0.136 176.283 176.300 0.199 0.000 0.989 268 D CA 0.786 54.904 54.000 0.196 0.000 0.873 268 D CB 0.412 41.287 40.800 0.124 0.000 0.955 268 D HN 0.014 nan 8.370 nan 0.000 0.515 269 K N 0.514 120.964 120.400 0.083 0.000 2.118 269 K HA 0.164 4.484 4.320 -0.000 0.000 0.267 269 K C 0.683 177.117 176.600 -0.276 0.000 0.991 269 K CA -0.510 55.747 56.287 -0.049 0.000 0.916 269 K CB 2.126 34.605 32.500 -0.035 0.000 1.041 269 K HN -0.071 nan 8.250 nan 0.000 0.455 270 K N 1.422 121.510 120.400 -0.520 0.000 2.167 270 K HA -0.108 4.212 4.320 -0.000 0.000 0.203 270 K C 0.593 176.935 176.600 -0.429 0.000 1.052 270 K CA 1.631 57.349 56.287 -0.948 0.000 0.956 270 K CB 0.251 32.232 32.500 -0.865 0.000 0.735 270 K HN 0.577 nan 8.250 nan 0.000 0.451 271 D N 0.205 120.466 120.400 -0.231 0.000 2.342 271 D HA 0.067 4.707 4.640 -0.000 0.000 0.221 271 D C -0.087 176.164 176.300 -0.083 0.000 1.101 271 D CA -0.272 53.652 54.000 -0.126 0.000 0.837 271 D CB 0.037 40.783 40.800 -0.090 0.000 0.938 271 D HN 0.143 nan 8.370 nan 0.000 0.508 272 A N 1.125 123.898 122.820 -0.077 0.000 2.511 272 A HA 0.249 4.569 4.320 -0.000 0.000 0.242 272 A C 0.653 178.231 177.584 -0.011 0.000 1.069 272 A CA -0.277 51.745 52.037 -0.024 0.000 0.763 272 A CB 0.448 19.457 19.000 0.014 0.000 1.001 272 A HN 0.013 nan 8.150 nan 0.000 0.498 273 K N 1.424 121.801 120.400 -0.038 0.000 2.154 273 K HA 0.357 4.677 4.320 -0.000 0.000 0.264 273 K C -0.349 176.223 176.600 -0.048 0.000 1.008 273 K CA -0.031 56.182 56.287 -0.123 0.000 0.937 273 K CB 0.444 32.852 32.500 -0.155 0.000 1.002 273 K HN 0.678 nan 8.250 nan 0.000 0.469 274 Y N -1.617 118.698 120.300 0.025 0.000 2.458 274 Y HA 0.550 5.100 4.550 -0.000 0.000 0.322 274 Y C -0.137 175.783 175.900 0.034 0.000 1.259 274 Y CA -1.344 56.771 58.100 0.026 0.000 1.302 274 Y CB 0.749 39.210 38.460 0.002 0.000 1.314 274 Y HN 0.385 nan 8.280 nan 0.000 0.509 275 D N 0.273 120.836 120.400 0.272 0.000 2.593 275 D HA 0.198 4.838 4.640 -0.000 0.000 0.251 275 D C -0.498 175.864 176.300 0.104 0.000 1.140 275 D CA -0.392 53.728 54.000 0.199 0.000 0.855 275 D CB 1.490 42.432 40.800 0.236 0.000 1.267 275 D HN 0.658 nan 8.370 nan 0.000 0.532 276 D N 2.455 122.931 120.400 0.126 0.000 2.348 276 D HA -0.063 4.577 4.640 -0.000 0.000 0.216 276 D C 1.462 177.716 176.300 -0.077 0.000 0.970 276 D CA 0.588 54.594 54.000 0.011 0.000 0.889 276 D CB 0.432 41.261 40.800 0.048 0.000 0.912 276 D HN 0.384 nan 8.370 nan 0.000 0.524 277 K N 0.271 120.635 120.400 -0.061 0.000 2.103 277 K HA -0.130 4.190 4.320 -0.000 0.000 0.207 277 K C 1.889 178.201 176.600 -0.479 0.000 1.048 277 K CA 0.386 56.610 56.287 -0.104 0.000 0.930 277 K CB -0.163 32.436 32.500 0.164 0.000 0.716 277 K HN 0.030 nan 8.250 nan 0.000 0.444 278 L N 1.188 121.827 121.223 -0.974 0.000 1.990 278 L HA -0.226 4.114 4.340 -0.000 0.000 0.213 278 L C 1.749 178.352 176.870 -0.444 0.000 1.072 278 L CA 1.824 56.013 54.840 -1.086 0.000 0.755 278 L CB -0.472 41.109 42.059 -0.797 0.000 0.889 278 L HN 0.137 nan 8.230 nan 0.000 0.432 279 I N 0.007 120.405 120.570 -0.288 0.000 2.361 279 I HA -0.198 3.972 4.170 -0.000 0.000 0.251 279 I C 2.643 178.683 176.117 -0.127 0.000 1.133 279 I CA 1.417 62.609 61.300 -0.178 0.000 1.413 279 I CB -2.137 35.768 38.000 -0.158 0.000 1.073 279 I HN 0.411 nan 8.210 nan 0.000 0.424 280 A N 0.347 123.091 122.820 -0.127 0.000 1.898 280 A HA -0.103 4.217 4.320 -0.000 0.000 0.214 280 A C 2.209 179.750 177.584 -0.072 0.000 1.183 280 A CA 0.848 52.834 52.037 -0.084 0.000 0.622 280 A CB -0.328 18.633 19.000 -0.065 0.000 0.824 280 A HN 0.320 nan 8.150 nan 0.000 0.444 281 E N 0.195 120.348 120.200 -0.079 0.000 2.077 281 E HA -0.163 4.187 4.350 -0.000 0.000 0.193 281 E C 2.354 178.941 176.600 -0.021 0.000 0.989 281 E CA 1.178 57.558 56.400 -0.032 0.000 0.800 281 E CB -0.493 29.228 29.700 0.035 0.000 0.746 281 E HN 0.558 nan 8.360 nan 0.000 0.452 282 A N 1.045 123.865 122.820 -0.001 0.000 1.908 282 A HA -0.193 4.127 4.320 -0.000 0.000 0.218 282 A C 2.450 180.115 177.584 0.135 0.000 1.181 282 A CA 2.210 54.327 52.037 0.134 0.000 0.627 282 A CB -0.940 18.120 19.000 0.100 0.000 0.818 282 A HN 0.237 nan 8.150 nan 0.000 0.445 283 T N -0.008 114.560 114.554 0.025 0.000 2.788 283 T HA -0.120 4.230 4.350 -0.000 0.000 0.268 283 T C 1.893 176.567 174.700 -0.043 0.000 1.044 283 T CA 1.506 63.603 62.100 -0.004 0.000 1.139 283 T CB -0.177 68.665 68.868 -0.043 0.000 0.867 283 T HN 0.519 nan 8.240 nan 0.000 0.454 284 K N 0.752 121.111 120.400 -0.068 0.000 2.009 284 K HA -0.085 4.235 4.320 -0.000 0.000 0.210 284 K C 2.381 178.916 176.600 -0.109 0.000 1.049 284 K CA 1.204 57.427 56.287 -0.107 0.000 0.929 284 K CB -0.740 31.703 32.500 -0.095 0.000 0.714 284 K HN 0.204 nan 8.250 nan 0.000 0.440 285 V N 1.557 121.400 119.914 -0.118 0.000 2.282 285 V HA -0.263 3.857 4.120 -0.000 0.000 0.249 285 V C 2.482 178.512 176.094 -0.106 0.000 1.057 285 V CA 1.761 63.927 62.300 -0.223 0.000 1.032 285 V CB -0.650 30.824 31.823 -0.581 0.000 0.645 285 V HN 0.073 nan 8.190 nan 0.000 0.447 286 V N -0.313 119.633 119.914 0.053 0.000 2.252 286 V HA -0.272 3.848 4.120 -0.000 0.000 0.249 286 V C 2.427 178.528 176.094 0.012 0.000 1.056 286 V CA 2.210 64.561 62.300 0.085 0.000 1.022 286 V CB -0.710 31.169 31.823 0.092 0.000 0.641 286 V HN 0.417 nan 8.190 nan 0.000 0.445 287 V N -0.612 119.277 119.914 -0.042 0.000 2.407 287 V HA -0.278 3.842 4.120 -0.000 0.000 0.248 287 V C 2.449 178.520 176.094 -0.038 0.000 1.055 287 V CA 2.244 64.503 62.300 -0.069 0.000 1.049 287 V CB -0.605 31.040 31.823 -0.296 0.000 0.662 287 V HN 0.519 nan 8.190 nan 0.000 0.455 288 K N -0.201 120.158 120.400 -0.068 0.000 1.984 288 K HA -0.130 4.190 4.320 -0.000 0.000 0.209 288 K C 2.323 178.905 176.600 -0.031 0.000 1.046 288 K CA 1.418 57.672 56.287 -0.055 0.000 0.934 288 K CB -0.422 32.026 32.500 -0.087 0.000 0.717 288 K HN 0.416 nan 8.250 nan 0.000 0.438 289 A N 1.568 124.362 122.820 -0.043 0.000 1.892 289 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 289 A C 1.369 178.957 177.584 0.006 0.000 1.188 289 A CA 1.183 53.206 52.037 -0.022 0.000 0.631 289 A CB -0.688 18.305 19.000 -0.012 0.000 0.822 289 A HN 0.263 nan 8.150 nan 0.000 0.447 290 L N 0.000 121.237 121.223 0.023 0.000 2.949 290 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 290 L CA 0.000 54.864 54.840 0.040 0.000 0.813 290 L CB 0.000 42.097 42.059 0.064 0.000 0.961 290 L HN 0.000 nan 8.230 nan 0.000 0.502