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 3f88_1_B DATA FIRST_RESID 35 DATA SEQUENCE SKVTTVVATP GQGPDRPQEV SYTDTKVIGN GSFGVVYQAK LCDSGELVAI DATA SEQUENCE KKVLQDKRFK NRELQIMRKL DHCNIVRLRY FFYSSXXXXX XVYLNLVLDY DATA SEQUENCE VPETVYRVAR HYSRAKQTLP VIYVKLYMYQ LFRSLAYIHS FGICHRDIKP DATA SEQUENCE QNLLLDPDTA VLKLCDFGSA KQLVRGEPNV SXICSRYYRA PELIFGATDY DATA SEQUENCE TSSIDVWSAG CVLAELLLGQ PIFPGDSGVD QLVEIIKVLG TPTREQIREM DATA SEQUENCE NPNXXEFKFP QIKAHPWTKV FRPRTPPEAI ALCSRLLEYT PTARLTPLEA DATA SEQUENCE CAHSFFDELR DPNVKLPNGR DTPALFNFTT QELSSNPPLA TILIPPHAR 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 35 S HA 0.000 nan 4.470 nan 0.000 0.327 35 S C 0.000 174.583 174.600 -0.028 0.000 1.055 35 S CA 0.000 58.194 58.200 -0.011 0.000 1.107 35 S CB 0.000 63.195 63.200 -0.009 0.000 0.593 36 K N 1.774 122.151 120.400 -0.038 0.000 2.230 36 K HA 0.525 4.845 4.320 0.000 0.000 0.253 36 K C -0.623 175.918 176.600 -0.099 0.000 1.008 36 K CA -0.219 56.031 56.287 -0.063 0.000 0.910 36 K CB 0.621 33.083 32.500 -0.064 0.000 0.994 36 K HN 0.097 nan 8.250 nan 0.000 0.495 37 V N 2.338 122.176 119.914 -0.127 0.000 2.334 37 V HA 0.151 4.271 4.120 0.000 0.000 0.281 37 V C -0.544 175.390 176.094 -0.267 0.000 1.016 37 V CA -0.766 61.427 62.300 -0.179 0.000 0.832 37 V CB 1.323 33.068 31.823 -0.130 0.000 0.999 37 V HN 0.893 nan 8.190 nan 0.000 0.439 38 T N 3.376 117.651 114.554 -0.464 0.000 2.806 38 T HA 0.404 4.754 4.350 0.000 0.000 0.290 38 T C 0.196 174.537 174.700 -0.599 0.000 0.966 38 T CA -0.265 61.474 62.100 -0.602 0.000 1.060 38 T CB 0.923 69.192 68.868 -0.998 0.000 0.927 38 T HN 0.640 nan 8.240 nan 0.000 0.485 39 T N 3.359 117.684 114.554 -0.382 0.000 2.864 39 T HA 0.500 4.850 4.350 0.000 0.000 0.310 39 T C 0.602 175.133 174.700 -0.281 0.000 1.040 39 T CA -0.736 61.184 62.100 -0.300 0.000 0.977 39 T CB 0.517 69.264 68.868 -0.201 0.000 0.976 39 T HN 0.551 nan 8.240 nan 0.000 0.459 40 V N 1.352 121.050 119.914 -0.361 0.000 3.513 40 V HA 0.796 4.916 4.120 0.000 0.000 0.297 40 V C -0.120 175.783 176.094 -0.318 0.000 1.058 40 V CA -0.823 61.222 62.300 -0.425 0.000 1.003 40 V CB 1.080 32.286 31.823 -1.028 0.000 1.236 40 V HN 0.459 nan 8.190 nan 0.000 0.436 41 V N 1.142 120.915 119.914 -0.236 0.000 2.349 41 V HA 0.803 4.923 4.120 0.000 0.000 0.284 41 V C 0.228 176.268 176.094 -0.090 0.000 1.014 41 V CA 0.176 62.395 62.300 -0.136 0.000 0.826 41 V CB 0.531 32.323 31.823 -0.052 0.000 1.009 41 V HN 1.322 nan 8.190 nan 0.000 0.431 42 A N 3.363 126.100 122.820 -0.138 0.000 2.374 42 A HA 0.868 5.188 4.320 0.000 0.000 0.317 42 A C 0.013 177.560 177.584 -0.060 0.000 1.094 42 A CA -0.570 51.427 52.037 -0.068 0.000 0.765 42 A CB 1.456 20.391 19.000 -0.108 0.000 1.268 42 A HN 0.617 nan 8.150 nan 0.000 0.438 43 T N 4.049 118.448 114.554 -0.259 0.000 2.767 43 T HA 0.498 4.848 4.350 0.000 0.000 0.288 43 T C -2.577 172.079 174.700 -0.073 0.000 0.963 43 T CA -0.893 61.030 62.100 -0.296 0.000 1.019 43 T CB 0.943 69.362 68.868 -0.749 0.000 0.923 43 T HN 0.414 nan 8.240 nan 0.000 0.468 44 P HA 0.109 nan 4.420 nan 0.000 0.267 44 P C 1.045 178.385 177.300 0.066 0.000 1.201 44 P CA 0.009 63.084 63.100 -0.041 0.000 0.775 44 P CB 0.393 32.073 31.700 -0.034 0.000 0.854 45 G N 1.081 109.890 108.800 0.016 0.000 2.712 45 G HA2 -0.133 3.827 3.960 0.000 0.000 0.212 45 G HA3 -0.133 3.827 3.960 0.000 0.000 0.212 45 G C 0.940 175.875 174.900 0.058 0.000 1.142 45 G CA 0.530 45.704 45.100 0.123 0.000 0.789 45 G HN 0.450 nan 8.290 nan 0.000 0.535 46 Q N -0.812 118.997 119.800 0.015 0.000 2.140 46 Q HA 0.296 4.636 4.340 0.000 0.000 0.227 46 Q C 1.314 177.326 176.000 0.019 0.000 0.798 46 Q CA 0.191 55.997 55.803 0.006 0.000 0.987 46 Q CB 1.370 30.098 28.738 -0.018 0.000 1.161 46 Q HN 0.336 nan 8.270 nan 0.000 0.480 47 G N 0.570 109.389 108.800 0.032 0.000 2.543 47 G HA2 0.510 4.470 3.960 0.000 0.000 0.267 47 G HA3 0.510 4.470 3.960 0.000 0.000 0.267 47 G C -2.136 172.795 174.900 0.051 0.000 1.406 47 G CA -0.854 44.267 45.100 0.035 0.000 1.048 47 G HN 0.024 nan 8.290 nan 0.000 0.548 48 P HA 0.298 nan 4.420 nan 0.000 0.277 48 P C -1.078 176.265 177.300 0.072 0.000 1.271 48 P CA -0.594 62.539 63.100 0.056 0.000 0.795 48 P CB 0.534 32.260 31.700 0.043 0.000 1.101 49 D N 0.480 120.930 120.400 0.083 0.000 2.398 49 D HA 0.142 4.782 4.640 0.000 0.000 0.250 49 D C 0.226 176.559 176.300 0.056 0.000 1.287 49 D CA 0.524 54.579 54.000 0.092 0.000 0.992 49 D CB -0.367 40.503 40.800 0.116 0.000 1.071 49 D HN 0.110 nan 8.370 nan 0.000 0.514 50 R N 3.263 123.788 120.500 0.042 0.000 2.734 50 R HA 0.248 4.588 4.340 0.000 0.000 0.268 50 R C -2.696 173.618 176.300 0.024 0.000 1.785 50 R CA -1.778 54.341 56.100 0.032 0.000 1.461 50 R CB 0.843 31.164 30.300 0.035 0.000 1.308 50 R HN 0.190 nan 8.270 nan 0.000 0.586 51 P HA 0.004 nan 4.420 nan 0.000 0.268 51 P C -1.029 176.268 177.300 -0.004 0.000 1.208 51 P CA 0.085 63.179 63.100 -0.010 0.000 0.777 51 P CB 0.733 32.426 31.700 -0.011 0.000 0.875 52 Q N 0.179 119.964 119.800 -0.025 0.000 2.416 52 Q HA 0.269 4.609 4.340 0.000 0.000 0.281 52 Q C -0.838 175.093 176.000 -0.114 0.000 1.067 52 Q CA -0.773 55.003 55.803 -0.045 0.000 0.809 52 Q CB 2.222 30.955 28.738 -0.010 0.000 1.418 52 Q HN 0.385 nan 8.270 nan 0.000 0.411 53 E N 1.188 121.324 120.200 -0.107 0.000 2.217 53 E HA 0.200 4.551 4.350 0.000 0.000 0.279 53 E C -0.995 175.493 176.600 -0.188 0.000 1.068 53 E CA -0.068 56.247 56.400 -0.142 0.000 0.882 53 E CB 0.920 30.557 29.700 -0.105 0.000 1.039 53 E HN 0.122 nan 8.360 nan 0.000 0.418 54 V N 3.342 123.096 119.914 -0.267 0.000 2.409 54 V HA 0.167 4.287 4.120 0.000 0.000 0.291 54 V C -0.220 175.763 176.094 -0.186 0.000 1.020 54 V CA -0.602 61.516 62.300 -0.302 0.000 0.848 54 V CB 1.838 33.314 31.823 -0.577 0.000 0.990 54 V HN 0.576 nan 8.190 nan 0.000 0.430 55 S N 5.158 120.786 115.700 -0.120 0.000 2.489 55 S HA 0.793 5.263 4.470 0.000 0.000 0.291 55 S C -0.837 173.764 174.600 0.002 0.000 1.151 55 S CA -0.507 57.621 58.200 -0.120 0.000 1.082 55 S CB 0.951 64.079 63.200 -0.119 0.000 1.019 55 S HN 0.720 nan 8.310 nan 0.000 0.492 56 Y N -0.672 119.552 120.300 -0.127 0.000 2.638 56 Y HA 0.911 5.461 4.550 0.000 0.000 0.339 56 Y C -0.190 175.672 175.900 -0.064 0.000 1.084 56 Y CA -0.988 57.063 58.100 -0.081 0.000 1.068 56 Y CB 1.349 39.770 38.460 -0.065 0.000 1.294 56 Y HN 0.530 nan 8.280 nan 0.000 0.480 57 T N -0.499 114.117 114.554 0.103 0.000 2.739 57 T HA 0.357 4.707 4.350 0.000 0.000 0.303 57 T C -1.512 173.235 174.700 0.078 0.000 1.389 57 T CA -0.043 62.066 62.100 0.014 0.000 1.001 57 T CB 0.885 69.738 68.868 -0.025 0.000 1.436 57 T HN 0.856 nan 8.240 nan 0.000 0.500 58 D N 0.667 121.093 120.400 0.043 0.000 2.945 58 D HA -0.107 4.533 4.640 0.000 0.000 0.225 58 D C -0.142 176.209 176.300 0.086 0.000 1.158 58 D CA 1.315 55.344 54.000 0.048 0.000 0.805 58 D CB -1.793 39.023 40.800 0.026 0.000 1.098 58 D HN 0.584 nan 8.370 nan 0.000 0.426 59 T N 1.468 116.095 114.554 0.122 0.000 2.800 59 T HA 0.149 4.499 4.350 0.000 0.000 0.266 59 T C 0.935 175.752 174.700 0.195 0.000 0.939 59 T CA 0.074 62.286 62.100 0.186 0.000 1.199 59 T CB 0.314 69.289 68.868 0.178 0.000 0.899 59 T HN 0.249 nan 8.240 nan 0.000 0.555 60 K N 1.021 121.540 120.400 0.198 0.000 2.211 60 K HA 0.737 5.057 4.320 0.000 0.000 0.237 60 K C -0.542 176.204 176.600 0.242 0.000 1.002 60 K CA -1.100 55.296 56.287 0.182 0.000 0.885 60 K CB 1.525 34.087 32.500 0.103 0.000 1.136 60 K HN 0.246 nan 8.250 nan 0.000 0.448 61 V N 2.486 122.466 119.914 0.109 0.000 2.398 61 V HA 0.290 4.410 4.120 0.000 0.000 0.286 61 V C 0.486 176.559 176.094 -0.035 0.000 1.026 61 V CA -0.561 61.682 62.300 -0.095 0.000 0.868 61 V CB 0.505 32.176 31.823 -0.253 0.000 0.982 61 V HN 0.912 nan 8.190 nan 0.000 0.443 62 I N 4.075 124.633 120.570 -0.019 0.000 4.032 62 I HA 0.699 4.869 4.170 0.000 0.000 0.313 62 I C 0.827 176.975 176.117 0.052 0.000 1.272 62 I CA 0.343 61.671 61.300 0.048 0.000 1.307 62 I CB 0.398 38.466 38.000 0.114 0.000 1.155 62 I HN 0.680 nan 8.210 nan 0.000 0.431 63 G N 1.455 110.286 108.800 0.053 0.000 2.619 63 G HA2 0.483 4.443 3.960 0.000 0.000 0.296 63 G HA3 0.483 4.443 3.960 0.000 0.000 0.296 63 G C -1.826 173.098 174.900 0.040 0.000 1.334 63 G CA -0.520 44.682 45.100 0.171 0.000 0.934 63 G HN 0.178 nan 8.290 nan 0.000 0.476 64 N N 0.226 118.881 118.700 -0.075 0.000 3.049 64 N HA 0.468 5.208 4.740 0.000 0.000 0.241 64 N C -0.321 174.902 175.510 -0.477 0.000 1.323 64 N CA 0.217 53.075 53.050 -0.320 0.000 0.824 64 N CB 1.198 39.565 38.487 -0.201 0.000 1.557 64 N HN 1.066 nan 8.380 nan 0.000 0.612 65 G N 0.446 108.661 108.800 -0.975 0.000 2.772 65 G HA2 0.224 4.184 3.960 0.000 0.000 0.284 65 G HA3 0.224 4.184 3.960 0.000 0.000 0.284 65 G C 0.588 175.094 174.900 -0.657 0.000 1.217 65 G CA 0.104 44.752 45.100 -0.753 0.000 0.831 65 G HN 0.381 nan 8.290 nan 0.000 0.523 66 S N -0.328 115.155 115.700 -0.363 0.000 2.488 66 S HA -0.131 4.339 4.470 0.000 0.000 0.246 66 S C 1.765 176.314 174.600 -0.084 0.000 0.992 66 S CA 2.130 60.238 58.200 -0.153 0.000 0.963 66 S CB -0.639 62.542 63.200 -0.032 0.000 0.754 66 S HN 0.866 nan 8.310 nan 0.000 0.519 67 F N 0.245 120.177 119.950 -0.029 0.000 2.749 67 F HA 0.648 5.175 4.527 0.000 0.000 0.300 67 F C 1.263 177.063 175.800 0.001 0.000 1.103 67 F CA -0.465 57.523 58.000 -0.020 0.000 1.342 67 F CB -0.599 38.380 39.000 -0.034 0.000 1.098 67 F HN 0.419 nan 8.300 nan 0.000 0.586 68 G N 0.602 109.217 108.800 -0.308 0.000 2.464 68 G HA2 -0.038 3.922 3.960 0.000 0.000 0.216 68 G HA3 -0.038 3.922 3.960 0.000 0.000 0.216 68 G C -1.345 173.392 174.900 -0.272 0.000 1.186 68 G CA -0.540 44.467 45.100 -0.155 0.000 1.010 68 G HN 0.318 nan 8.290 nan 0.000 0.585 69 V N 0.481 120.357 119.914 -0.064 0.000 2.487 69 V HA 0.626 4.746 4.120 0.000 0.000 0.298 69 V C 0.273 176.380 176.094 0.021 0.000 1.028 69 V CA -0.652 61.578 62.300 -0.117 0.000 0.860 69 V CB 1.423 33.113 31.823 -0.222 0.000 0.991 69 V HN 0.923 nan 8.190 nan 0.000 0.427 70 V N 5.423 125.379 119.914 0.069 0.000 2.435 70 V HA 0.521 4.641 4.120 0.000 0.000 0.290 70 V C -0.933 175.138 176.094 -0.039 0.000 1.030 70 V CA -0.644 61.725 62.300 0.115 0.000 0.881 70 V CB 1.451 33.379 31.823 0.174 0.000 0.983 70 V HN 0.742 nan 8.190 nan 0.000 0.445 71 Y N 2.212 122.579 120.300 0.111 0.000 2.468 71 Y HA 0.497 5.047 4.550 0.000 0.000 0.342 71 Y C 0.282 176.249 175.900 0.112 0.000 1.021 71 Y CA -0.477 57.685 58.100 0.103 0.000 1.079 71 Y CB 1.874 40.389 38.460 0.091 0.000 1.226 71 Y HN 0.528 nan 8.280 nan 0.000 0.460 72 Q N 1.725 121.689 119.800 0.274 0.000 2.222 72 Q HA 0.830 5.170 4.340 0.000 0.000 0.252 72 Q C -1.363 174.723 176.000 0.143 0.000 0.926 72 Q CA -0.683 55.225 55.803 0.175 0.000 0.899 72 Q CB 1.480 30.264 28.738 0.076 0.000 1.250 72 Q HN 0.830 nan 8.270 nan 0.000 0.441 73 A N 3.007 125.871 122.820 0.074 0.000 2.606 73 A HA 0.557 4.877 4.320 0.000 0.000 0.293 73 A C -1.828 175.781 177.584 0.043 0.000 1.082 73 A CA -0.742 51.351 52.037 0.093 0.000 0.685 73 A CB 1.899 20.953 19.000 0.089 0.000 1.284 73 A HN 0.608 nan 8.150 nan 0.000 0.408 74 K N 1.913 122.359 120.400 0.076 0.000 2.323 74 K HA 0.580 4.900 4.320 0.000 0.000 0.259 74 K C -1.387 175.268 176.600 0.092 0.000 0.947 74 K CA -0.517 55.799 56.287 0.048 0.000 0.819 74 K CB 0.894 33.406 32.500 0.021 0.000 1.109 74 K HN 0.701 nan 8.250 nan 0.000 0.429 75 L N 4.849 126.119 121.223 0.078 0.000 2.418 75 L HA 0.055 4.395 4.340 0.000 0.000 0.274 75 L C 1.570 178.470 176.870 0.050 0.000 1.135 75 L CA -0.799 54.091 54.840 0.083 0.000 0.870 75 L CB 0.562 42.668 42.059 0.078 0.000 1.154 75 L HN 0.874 nan 8.230 nan 0.000 0.462 76 C N 1.397 120.719 119.300 0.036 0.000 2.385 76 C HA -0.203 4.257 4.460 0.000 0.000 0.275 76 C C 2.087 177.080 174.990 0.005 0.000 1.207 76 C CA 1.419 60.441 59.018 0.007 0.000 1.760 76 C CB -0.858 26.871 27.740 -0.018 0.000 2.051 76 C HN 1.007 nan 8.230 nan 0.000 0.467 77 D N 0.263 120.668 120.400 0.008 0.000 2.301 77 D HA -0.035 4.605 4.640 0.000 0.000 0.206 77 D C 1.914 178.224 176.300 0.017 0.000 0.979 77 D CA 1.283 55.288 54.000 0.008 0.000 0.874 77 D CB -0.794 40.008 40.800 0.003 0.000 0.968 77 D HN 0.586 nan 8.370 nan 0.000 0.510 78 S N -0.711 115.007 115.700 0.028 0.000 2.486 78 S HA 0.326 4.796 4.470 0.000 0.000 0.220 78 S C 1.972 176.588 174.600 0.027 0.000 1.011 78 S CA 0.710 58.929 58.200 0.033 0.000 0.921 78 S CB -0.192 63.037 63.200 0.048 0.000 0.785 78 S HN 0.503 nan 8.310 nan 0.000 0.517 79 G N 0.855 109.670 108.800 0.026 0.000 2.179 79 G HA2 -0.234 3.726 3.960 0.000 0.000 0.260 79 G HA3 -0.234 3.726 3.960 0.000 0.000 0.260 79 G C -0.152 174.760 174.900 0.021 0.000 0.977 79 G CA 0.275 45.386 45.100 0.019 0.000 0.641 79 G HN 0.592 nan 8.290 nan 0.000 0.533 80 E N 0.261 120.482 120.200 0.034 0.000 2.373 80 E HA 0.392 4.742 4.350 0.000 0.000 0.267 80 E C 0.726 177.346 176.600 0.034 0.000 1.032 80 E CA -0.233 56.191 56.400 0.041 0.000 0.889 80 E CB 0.810 30.545 29.700 0.059 0.000 0.984 80 E HN 0.378 nan 8.360 nan 0.000 0.425 81 L N 2.909 124.144 121.223 0.020 0.000 2.371 81 L HA 0.300 4.640 4.340 0.000 0.000 0.272 81 L C 0.162 177.077 176.870 0.076 0.000 1.124 81 L CA -0.508 54.319 54.840 -0.022 0.000 0.816 81 L CB 0.878 42.836 42.059 -0.168 0.000 1.129 81 L HN 0.321 nan 8.230 nan 0.000 0.448 82 V N -0.260 119.701 119.914 0.078 0.000 3.078 82 V HA 0.942 5.062 4.120 0.000 0.000 0.311 82 V C -0.511 175.696 176.094 0.190 0.000 1.138 82 V CA -0.830 61.557 62.300 0.146 0.000 1.007 82 V CB 1.708 33.586 31.823 0.092 0.000 1.045 82 V HN 0.811 nan 8.190 nan 0.000 0.432 83 A N 2.921 125.869 122.820 0.213 0.000 2.337 83 A HA 0.963 5.283 4.320 0.000 0.000 0.331 83 A C -0.618 177.048 177.584 0.136 0.000 1.137 83 A CA -0.847 51.318 52.037 0.213 0.000 0.807 83 A CB 1.153 20.270 19.000 0.194 0.000 1.250 83 A HN 1.003 nan 8.150 nan 0.000 0.468 84 I N 1.498 122.164 120.570 0.158 0.000 2.500 84 I HA 0.320 4.490 4.170 0.000 0.000 0.286 84 I C -0.368 175.868 176.117 0.199 0.000 1.063 84 I CA -0.473 60.900 61.300 0.122 0.000 1.062 84 I CB 1.840 39.873 38.000 0.054 0.000 1.223 84 I HN 0.722 nan 8.210 nan 0.000 0.435 85 K N 6.719 127.196 120.400 0.128 0.000 2.263 85 K HA 0.335 4.655 4.320 0.000 0.000 0.272 85 K C -0.550 176.120 176.600 0.117 0.000 1.033 85 K CA -0.605 55.774 56.287 0.154 0.000 0.884 85 K CB 1.410 33.985 32.500 0.125 0.000 1.107 85 K HN 0.591 nan 8.250 nan 0.000 0.460 86 K N 3.727 124.236 120.400 0.181 0.000 2.253 86 K HA 0.276 4.596 4.320 0.000 0.000 0.277 86 K C -1.523 175.181 176.600 0.173 0.000 1.053 86 K CA -0.622 55.751 56.287 0.144 0.000 0.892 86 K CB 1.400 34.016 32.500 0.194 0.000 1.102 86 K HN 0.301 nan 8.250 nan 0.000 0.469 87 V N 5.415 125.448 119.914 0.198 0.000 2.735 87 V HA 0.291 4.411 4.120 0.000 0.000 0.310 87 V C -0.799 175.456 176.094 0.269 0.000 1.061 87 V CA -1.241 61.185 62.300 0.210 0.000 0.913 87 V CB 1.796 33.690 31.823 0.117 0.000 1.005 87 V HN 0.836 nan 8.190 nan 0.000 0.428 88 L N 4.250 125.596 121.223 0.206 0.000 2.540 88 L HA 0.263 4.603 4.340 0.000 0.000 0.276 88 L C -0.127 176.648 176.870 -0.157 0.000 1.212 88 L CA 0.951 55.701 54.840 -0.150 0.000 0.893 88 L CB 0.449 42.478 42.059 -0.050 0.000 1.138 88 L HN 0.839 nan 8.230 nan 0.000 0.491 89 Q N 2.527 122.158 119.800 -0.281 0.000 2.310 89 Q HA 0.269 4.609 4.340 0.000 0.000 0.270 89 Q C 0.077 176.027 176.000 -0.082 0.000 1.025 89 Q CA -0.464 55.288 55.803 -0.085 0.000 0.772 89 Q CB 1.528 30.287 28.738 0.034 0.000 1.253 89 Q HN 0.726 nan 8.270 nan 0.000 0.450 90 D N 2.997 123.407 120.400 0.016 0.000 2.417 90 D HA -0.174 4.466 4.640 0.000 0.000 0.225 90 D C 0.632 177.014 176.300 0.136 0.000 0.983 90 D CA 1.185 55.251 54.000 0.110 0.000 0.949 90 D CB 0.147 41.113 40.800 0.277 0.000 0.879 90 D HN 0.807 nan 8.370 nan 0.000 0.520 91 K N -1.168 119.264 120.400 0.053 0.000 6.035 91 K HA -0.367 3.953 4.320 0.000 0.000 0.451 91 K C 0.594 177.178 176.600 -0.026 0.000 0.399 91 K CA 1.847 58.137 56.287 0.006 0.000 1.899 91 K CB -0.772 31.724 32.500 -0.006 0.000 0.814 91 K HN 0.183 nan 8.250 nan 0.000 0.694 92 R N -0.400 120.078 120.500 -0.037 0.000 2.613 92 R HA 0.322 4.662 4.340 0.000 0.000 0.361 92 R C -0.822 175.155 176.300 -0.539 0.000 1.072 92 R CA -0.146 55.800 56.100 -0.256 0.000 1.089 92 R CB 0.400 30.498 30.300 -0.337 0.000 1.343 92 R HN -0.042 nan 8.270 nan 0.000 0.571 93 F N 0.119 120.058 119.950 -0.019 0.000 2.576 93 F HA 0.378 4.905 4.527 0.000 0.000 0.313 93 F C 0.380 176.175 175.800 -0.008 0.000 1.078 93 F CA -1.205 56.787 58.000 -0.014 0.000 0.921 93 F CB 1.421 40.412 39.000 -0.015 0.000 1.232 93 F HN -0.352 nan 8.300 nan 0.000 0.459 94 K N 2.189 122.691 120.400 0.169 0.000 2.383 94 K HA 0.036 4.356 4.320 0.000 0.000 0.286 94 K C -0.268 176.380 176.600 0.080 0.000 1.051 94 K CA -0.165 56.176 56.287 0.090 0.000 0.974 94 K CB 0.360 32.895 32.500 0.059 0.000 0.968 94 K HN 0.545 nan 8.250 nan 0.000 0.475 95 N N 3.261 121.995 118.700 0.057 0.000 2.442 95 N HA -0.019 4.721 4.740 0.000 0.000 0.265 95 N C 0.793 176.304 175.510 0.002 0.000 1.138 95 N CA 0.342 53.411 53.050 0.032 0.000 0.956 95 N CB 0.839 39.342 38.487 0.027 0.000 1.067 95 N HN 0.541 nan 8.380 nan 0.000 0.474 96 R N 3.061 123.566 120.500 0.007 0.000 2.112 96 R HA -0.031 4.309 4.340 0.000 0.000 0.216 96 R C 1.657 177.951 176.300 -0.009 0.000 1.080 96 R CA 0.821 56.921 56.100 0.001 0.000 0.996 96 R CB 0.041 30.351 30.300 0.016 0.000 0.902 96 R HN 0.704 nan 8.270 nan 0.000 0.449 97 E N 0.433 120.634 120.200 0.001 0.000 2.051 97 E HA -0.239 4.111 4.350 0.000 0.000 0.192 97 E C 1.868 178.427 176.600 -0.067 0.000 0.991 97 E CA 1.319 57.725 56.400 0.009 0.000 0.799 97 E CB -0.096 29.625 29.700 0.036 0.000 0.748 97 E HN 0.232 nan 8.360 nan 0.000 0.449 98 L N 1.168 122.326 121.223 -0.110 0.000 1.990 98 L HA -0.251 4.089 4.340 0.000 0.000 0.213 98 L C 2.296 179.023 176.870 -0.239 0.000 1.072 98 L CA 1.928 56.631 54.840 -0.229 0.000 0.755 98 L CB -0.615 41.262 42.059 -0.303 0.000 0.889 98 L HN 0.201 nan 8.230 nan 0.000 0.432 99 Q N -0.573 119.125 119.800 -0.171 0.000 2.224 99 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 99 Q C 2.341 178.252 176.000 -0.149 0.000 0.970 99 Q CA 1.702 57.415 55.803 -0.150 0.000 0.865 99 Q CB -0.152 28.529 28.738 -0.096 0.000 0.922 99 Q HN 0.637 nan 8.270 nan 0.000 0.445 100 I N -0.019 120.469 120.570 -0.136 0.000 2.233 100 I HA -0.237 3.933 4.170 0.000 0.000 0.243 100 I C 2.362 178.325 176.117 -0.257 0.000 1.093 100 I CA 0.805 62.004 61.300 -0.168 0.000 1.380 100 I CB -0.254 37.687 38.000 -0.099 0.000 1.067 100 I HN 0.170 nan 8.210 nan 0.000 0.413 101 M N 0.174 119.620 119.600 -0.257 0.000 2.159 101 M HA -0.186 4.294 4.480 0.000 0.000 0.263 101 M C 2.286 178.458 176.300 -0.214 0.000 1.063 101 M CA 1.707 56.836 55.300 -0.285 0.000 1.110 101 M CB -0.728 31.746 32.600 -0.211 0.000 1.374 101 M HN 0.203 nan 8.290 nan 0.000 0.411 102 R N -0.030 120.353 120.500 -0.196 0.000 2.285 102 R HA -0.071 4.269 4.340 0.000 0.000 0.213 102 R C 1.995 178.215 176.300 -0.134 0.000 1.068 102 R CA 0.727 56.742 56.100 -0.142 0.000 1.004 102 R CB -0.069 30.143 30.300 -0.146 0.000 0.873 102 R HN 0.426 nan 8.270 nan 0.000 0.467 103 K N 0.494 120.779 120.400 -0.191 0.000 2.044 103 K HA 0.075 4.395 4.320 0.000 0.000 0.204 103 K C 0.577 177.049 176.600 -0.214 0.000 1.045 103 K CA 0.441 56.580 56.287 -0.246 0.000 0.951 103 K CB 0.066 32.343 32.500 -0.371 0.000 0.738 103 K HN 0.028 nan 8.250 nan 0.000 0.443 104 L N 1.476 122.596 121.223 -0.170 0.000 2.439 104 L HA 0.109 4.449 4.340 0.000 0.000 0.269 104 L C -0.418 176.503 176.870 0.086 0.000 1.179 104 L CA 0.005 54.890 54.840 0.075 0.000 0.828 104 L CB 0.213 42.313 42.059 0.069 0.000 1.106 104 L HN 0.074 nan 8.230 nan 0.000 0.467 105 D N 0.571 121.066 120.400 0.158 0.000 2.445 105 D HA 0.236 4.876 4.640 0.000 0.000 0.236 105 D C -1.240 174.960 176.300 -0.168 0.000 1.315 105 D CA -0.195 53.801 54.000 -0.007 0.000 0.924 105 D CB 0.455 41.269 40.800 0.023 0.000 1.447 105 D HN 0.465 nan 8.370 nan 0.000 0.532 106 H N 1.871 120.712 119.070 -0.380 0.000 2.865 106 H HA 0.190 4.746 4.556 0.000 0.000 0.362 106 H C 1.412 176.599 175.328 -0.235 0.000 1.114 106 H CA -0.620 55.145 56.048 -0.472 0.000 1.208 106 H CB 1.614 30.858 29.762 -0.864 0.000 1.727 106 H HN 0.508 nan 8.280 nan 0.000 0.534 107 C N 2.129 121.172 119.300 -0.429 0.000 2.411 107 C HA -0.090 4.370 4.460 0.000 0.000 0.279 107 C C 1.470 176.399 174.990 -0.102 0.000 1.288 107 C CA 0.904 59.778 59.018 -0.240 0.000 1.764 107 C CB -1.406 26.166 27.740 -0.279 0.000 1.974 107 C HN 0.701 nan 8.230 nan 0.000 0.498 108 N N 0.761 119.465 118.700 0.006 0.000 2.362 108 N HA 0.367 5.107 4.740 0.000 0.000 0.204 108 N C -0.173 175.410 175.510 0.121 0.000 1.166 108 N CA 0.102 53.217 53.050 0.107 0.000 0.831 108 N CB 0.051 38.641 38.487 0.172 0.000 1.008 108 N HN 0.614 nan 8.380 nan 0.000 0.472 109 I N 0.363 120.999 120.570 0.110 0.000 2.569 109 I HA 0.246 4.416 4.170 0.000 0.000 0.296 109 I C -0.145 176.009 176.117 0.061 0.000 1.028 109 I CA -1.176 60.195 61.300 0.118 0.000 1.082 109 I CB 2.338 40.425 38.000 0.146 0.000 1.264 109 I HN -0.271 nan 8.210 nan 0.000 0.429 110 V N 5.563 125.527 119.914 0.085 0.000 2.446 110 V HA 0.073 4.193 4.120 0.000 0.000 0.276 110 V C 0.674 176.780 176.094 0.020 0.000 1.030 110 V CA -0.010 62.316 62.300 0.044 0.000 1.033 110 V CB 0.587 32.445 31.823 0.058 0.000 0.993 110 V HN 0.667 nan 8.190 nan 0.000 0.477 111 R N 4.562 125.061 120.500 -0.003 0.000 2.438 111 R HA 0.294 4.634 4.340 0.000 0.000 0.287 111 R C -0.471 175.819 176.300 -0.017 0.000 1.077 111 R CA -0.739 55.347 56.100 -0.024 0.000 1.034 111 R CB 0.618 30.898 30.300 -0.032 0.000 0.993 111 R HN 0.589 nan 8.270 nan 0.000 0.459 112 L N 5.535 126.738 121.223 -0.034 0.000 2.325 112 L HA 0.200 4.540 4.340 0.000 0.000 0.284 112 L C 0.687 177.533 176.870 -0.040 0.000 1.089 112 L CA 0.487 55.320 54.840 -0.012 0.000 0.836 112 L CB 0.689 42.736 42.059 -0.019 0.000 1.184 112 L HN 0.753 nan 8.230 nan 0.000 0.444 113 R N 3.622 124.092 120.500 -0.049 0.000 2.064 113 R HA 0.163 4.503 4.340 0.000 0.000 0.221 113 R C -0.393 175.622 176.300 -0.475 0.000 1.136 113 R CA 0.914 56.861 56.100 -0.255 0.000 0.980 113 R CB 0.010 30.217 30.300 -0.156 0.000 0.876 113 R HN 0.501 nan 8.270 nan 0.000 0.437 114 Y N -0.880 119.487 120.300 0.113 0.000 2.634 114 Y HA 0.429 4.979 4.550 0.000 0.000 0.340 114 Y C -0.739 175.301 175.900 0.234 0.000 1.058 114 Y CA -1.625 56.554 58.100 0.132 0.000 1.081 114 Y CB 1.686 40.205 38.460 0.097 0.000 1.295 114 Y HN -0.081 nan 8.280 nan 0.000 0.487 115 F N 0.714 120.808 119.950 0.240 0.000 2.591 115 F HA 0.871 5.398 4.527 0.000 0.000 0.309 115 F C -1.607 174.259 175.800 0.110 0.000 1.098 115 F CA -1.594 56.431 58.000 0.042 0.000 0.937 115 F CB 1.655 40.599 39.000 -0.092 0.000 1.250 115 F HN 0.367 nan 8.300 nan 0.000 0.447 116 F N 0.210 120.084 119.950 -0.127 0.000 2.745 116 F HA 0.806 5.333 4.527 0.000 0.000 0.316 116 F C -2.388 173.252 175.800 -0.268 0.000 1.155 116 F CA -2.014 55.877 58.000 -0.181 0.000 0.937 116 F CB 1.228 40.194 39.000 -0.057 0.000 1.361 116 F HN 0.517 nan 8.300 nan 0.000 0.472 117 Y N 0.615 121.102 120.300 0.313 0.000 2.524 117 Y HA 0.739 5.289 4.550 0.000 0.000 0.344 117 Y C 0.415 176.481 175.900 0.276 0.000 1.012 117 Y CA 0.129 58.344 58.100 0.192 0.000 1.068 117 Y CB 2.330 40.891 38.460 0.168 0.000 1.249 117 Y HN 0.965 nan 8.280 nan 0.000 0.468 118 S N -0.599 115.321 115.700 0.367 0.000 4.006 118 S HA 0.716 5.186 4.470 0.000 0.000 0.292 118 S C -0.986 173.793 174.600 0.298 0.000 1.069 118 S CA -0.689 57.689 58.200 0.297 0.000 1.237 118 S CB 1.138 64.502 63.200 0.274 0.000 1.706 118 S HN 0.426 nan 8.310 nan 0.000 0.569 127 Y N 4.522 124.927 120.300 0.174 0.000 2.393 127 Y HA 0.733 5.283 4.550 0.000 0.000 0.341 127 Y C -0.090 175.870 175.900 0.100 0.000 0.988 127 Y CA -0.772 57.405 58.100 0.128 0.000 1.078 127 Y CB 2.012 40.517 38.460 0.076 0.000 1.203 127 Y HN 0.598 nan 8.280 nan 0.000 0.453 128 L N 4.551 125.853 121.223 0.132 0.000 2.305 128 L HA 0.414 4.754 4.340 0.000 0.000 0.281 128 L C -0.709 176.043 176.870 -0.197 0.000 1.085 128 L CA -0.112 54.650 54.840 -0.129 0.000 0.813 128 L CB 0.330 42.344 42.059 -0.074 0.000 1.157 128 L HN 0.597 nan 8.230 nan 0.000 0.436 129 N N 6.401 124.815 118.700 -0.476 0.000 2.407 129 N HA 0.377 5.118 4.740 0.000 0.000 0.277 129 N C -1.420 173.854 175.510 -0.394 0.000 0.995 129 N CA -0.452 52.242 53.050 -0.592 0.000 0.903 129 N CB 1.770 39.357 38.487 -1.501 0.000 1.218 129 N HN 0.533 nan 8.380 nan 0.000 0.487 130 L N 2.710 123.840 121.223 -0.155 0.000 2.277 130 L HA 0.403 4.743 4.340 0.000 0.000 0.284 130 L C -0.125 176.767 176.870 0.038 0.000 1.028 130 L CA -0.913 53.917 54.840 -0.016 0.000 0.835 130 L CB 1.437 43.500 42.059 0.007 0.000 1.215 130 L HN 0.116 nan 8.230 nan 0.000 0.425 131 V N 5.504 125.487 119.914 0.115 0.000 2.389 131 V HA 0.301 4.421 4.120 0.000 0.000 0.264 131 V C 0.344 176.516 176.094 0.130 0.000 1.049 131 V CA -0.039 62.349 62.300 0.146 0.000 0.932 131 V CB 0.858 32.839 31.823 0.265 0.000 1.011 131 V HN 0.525 nan 8.190 nan 0.000 0.475 132 L N 3.229 124.512 121.223 0.100 0.000 2.303 132 L HA 0.615 4.956 4.340 0.000 0.000 0.266 132 L C 0.107 177.030 176.870 0.089 0.000 1.011 132 L CA -1.088 53.799 54.840 0.078 0.000 0.818 132 L CB 1.378 43.478 42.059 0.068 0.000 1.326 132 L HN 0.417 nan 8.230 nan 0.000 0.435 133 D N 0.058 120.497 120.400 0.064 0.000 2.419 133 D HA -0.036 4.604 4.640 0.000 0.000 0.236 133 D C -0.808 175.557 176.300 0.108 0.000 1.165 133 D CA 0.505 54.552 54.000 0.078 0.000 0.882 133 D CB 0.592 41.414 40.800 0.038 0.000 1.201 133 D HN 0.270 nan 8.370 nan 0.000 0.443 134 Y N 0.790 121.105 120.300 0.025 0.000 2.323 134 Y HA 0.393 4.943 4.550 0.000 0.000 0.331 134 Y C -0.791 175.117 175.900 0.013 0.000 1.092 134 Y CA -0.432 57.681 58.100 0.023 0.000 1.150 134 Y CB 0.917 39.395 38.460 0.031 0.000 1.200 134 Y HN 0.038 nan 8.280 nan 0.000 0.472 135 V N 8.966 128.435 119.914 -0.741 0.000 2.569 135 V HA 0.253 4.373 4.120 0.000 0.000 0.301 135 V C -1.862 173.761 176.094 -0.786 0.000 1.044 135 V CA -1.332 60.666 62.300 -0.503 0.000 0.874 135 V CB 1.791 33.460 31.823 -0.258 0.000 1.002 135 V HN 0.770 nan 8.190 nan 0.000 0.424 136 P HA -0.012 nan 4.420 nan 0.000 0.215 136 P C 0.309 177.522 177.300 -0.144 0.000 1.157 136 P CA 0.961 63.914 63.100 -0.246 0.000 0.859 136 P CB 0.964 32.739 31.700 0.124 0.000 0.786 137 E N -0.095 120.034 120.200 -0.117 0.000 2.232 137 E HA 0.436 4.786 4.350 0.000 0.000 0.264 137 E C -0.497 176.032 176.600 -0.119 0.000 0.973 137 E CA -0.647 55.710 56.400 -0.072 0.000 0.849 137 E CB 1.215 30.895 29.700 -0.034 0.000 1.198 137 E HN 0.021 nan 8.360 nan 0.000 0.407 138 T N -1.585 112.919 114.554 -0.085 0.000 2.908 138 T HA 0.346 4.696 4.350 0.000 0.000 0.290 138 T C 0.816 175.455 174.700 -0.103 0.000 1.034 138 T CA -0.663 61.374 62.100 -0.106 0.000 1.010 138 T CB 1.160 69.992 68.868 -0.060 0.000 1.068 138 T HN 0.103 nan 8.240 nan 0.000 0.481 139 V N 1.436 121.261 119.914 -0.147 0.000 2.490 139 V HA -0.097 4.023 4.120 0.000 0.000 0.250 139 V C 2.044 178.116 176.094 -0.036 0.000 1.061 139 V CA 1.887 64.094 62.300 -0.154 0.000 1.064 139 V CB -1.379 30.339 31.823 -0.174 0.000 0.670 139 V HN 0.929 nan 8.190 nan 0.000 0.461 140 Y N 1.673 121.905 120.300 -0.114 0.000 2.145 140 Y HA -0.261 4.290 4.550 0.000 0.000 0.286 140 Y C 2.672 178.523 175.900 -0.081 0.000 1.145 140 Y CA 1.907 59.961 58.100 -0.076 0.000 1.148 140 Y CB -0.115 38.295 38.460 -0.083 0.000 0.981 140 Y HN 0.139 nan 8.280 nan 0.000 0.507 141 R N -0.759 119.706 120.500 -0.059 0.000 2.090 141 R HA -0.067 4.273 4.340 0.000 0.000 0.228 141 R C 2.214 178.348 176.300 -0.277 0.000 1.110 141 R CA 1.283 57.235 56.100 -0.246 0.000 0.973 141 R CB -0.679 29.570 30.300 -0.086 0.000 0.869 141 R HN 0.237 nan 8.270 nan 0.000 0.440 142 V N 1.485 121.386 119.914 -0.021 0.000 2.261 142 V HA -0.259 3.861 4.120 0.000 0.000 0.246 142 V C 2.457 178.663 176.094 0.187 0.000 1.047 142 V CA 2.094 64.498 62.300 0.173 0.000 1.015 142 V CB -0.751 31.137 31.823 0.108 0.000 0.642 142 V HN 0.438 nan 8.190 nan 0.000 0.446 143 A N -0.640 122.204 122.820 0.039 0.000 2.024 143 A HA -0.268 4.052 4.320 0.000 0.000 0.220 143 A C 2.397 179.992 177.584 0.018 0.000 1.164 143 A CA 2.152 54.217 52.037 0.047 0.000 0.643 143 A CB -0.534 18.458 19.000 -0.014 0.000 0.806 143 A HN 0.503 nan 8.150 nan 0.000 0.451 144 R N -1.877 118.529 120.500 -0.157 0.000 2.156 144 R HA 0.009 4.349 4.340 0.000 0.000 0.207 144 R C 1.862 178.086 176.300 -0.127 0.000 1.040 144 R CA 0.874 56.840 56.100 -0.222 0.000 1.013 144 R CB -0.243 29.776 30.300 -0.469 0.000 0.931 144 R HN 0.745 nan 8.270 nan 0.000 0.465 145 H N -1.410 117.633 119.070 -0.045 0.000 2.352 145 H HA -0.180 4.376 4.556 0.000 0.000 0.299 145 H C 1.427 176.677 175.328 -0.131 0.000 1.097 145 H CA 2.193 58.184 56.048 -0.095 0.000 1.311 145 H CB -0.009 29.672 29.762 -0.134 0.000 1.377 145 H HN 0.217 nan 8.280 nan 0.000 0.504 146 Y N -0.304 120.052 120.300 0.094 0.000 2.163 146 Y HA -0.228 4.322 4.550 0.000 0.000 0.288 146 Y C 3.021 178.943 175.900 0.036 0.000 1.136 146 Y CA 1.347 59.485 58.100 0.064 0.000 1.147 146 Y CB -0.307 38.191 38.460 0.064 0.000 0.987 146 Y HN 0.123 nan 8.280 nan 0.000 0.509 147 S N 0.106 115.902 115.700 0.159 0.000 2.370 147 S HA -0.194 4.276 4.470 0.000 0.000 0.226 147 S C 2.045 176.671 174.600 0.044 0.000 1.033 147 S CA 1.265 59.512 58.200 0.078 0.000 1.011 147 S CB -0.190 63.026 63.200 0.026 0.000 0.852 147 S HN 0.367 nan 8.310 nan 0.000 0.457 148 R N 0.201 120.714 120.500 0.023 0.000 2.316 148 R HA 0.136 4.476 4.340 0.000 0.000 0.202 148 R C 1.382 177.690 176.300 0.013 0.000 1.029 148 R CA 0.787 56.894 56.100 0.012 0.000 1.018 148 R CB -0.136 30.167 30.300 0.005 0.000 0.888 148 R HN 0.403 nan 8.270 nan 0.000 0.471 149 A N 0.619 123.447 122.820 0.014 0.000 2.535 149 A HA 0.163 4.483 4.320 0.000 0.000 0.273 149 A C 0.017 177.619 177.584 0.030 0.000 1.267 149 A CA -0.369 51.669 52.037 0.001 0.000 0.940 149 A CB 0.380 19.348 19.000 -0.053 0.000 1.101 149 A HN 0.025 nan 8.150 nan 0.000 0.521 150 K N 0.062 120.490 120.400 0.047 0.000 3.278 150 K HA -0.150 4.170 4.320 0.000 0.000 0.270 150 K C -0.568 176.081 176.600 0.082 0.000 0.955 150 K CA 0.837 57.157 56.287 0.056 0.000 0.723 150 K CB -1.195 31.327 32.500 0.038 0.000 1.382 150 K HN 0.562 nan 8.250 nan 0.000 0.461 151 Q N -0.473 119.406 119.800 0.133 0.000 2.305 151 Q HA 0.274 4.614 4.340 0.000 0.000 0.271 151 Q C -0.385 175.776 176.000 0.268 0.000 1.046 151 Q CA -0.467 55.458 55.803 0.204 0.000 0.798 151 Q CB 2.207 31.091 28.738 0.243 0.000 1.286 151 Q HN 0.241 nan 8.270 nan 0.000 0.435 152 T N 1.286 115.945 114.554 0.175 0.000 2.899 152 T HA 0.341 4.691 4.350 0.000 0.000 0.295 152 T C -0.229 174.448 174.700 -0.039 0.000 1.033 152 T CA -0.424 61.729 62.100 0.088 0.000 1.084 152 T CB 0.220 69.123 68.868 0.058 0.000 0.979 152 T HN 0.432 nan 8.240 nan 0.000 0.532 153 L N 6.984 128.066 121.223 -0.234 0.000 2.313 153 L HA 0.438 4.778 4.340 0.000 0.000 0.282 153 L C -2.199 174.565 176.870 -0.175 0.000 1.092 153 L CA -1.520 52.997 54.840 -0.538 0.000 0.831 153 L CB 0.309 42.122 42.059 -0.409 0.000 1.159 153 L HN 0.469 nan 8.230 nan 0.000 0.442 154 P HA -0.110 nan 4.420 nan 0.000 0.257 154 P C 1.170 178.447 177.300 -0.038 0.000 1.153 154 P CA 0.182 63.270 63.100 -0.020 0.000 0.762 154 P CB 0.370 32.075 31.700 0.009 0.000 0.743 155 V N 4.539 124.435 119.914 -0.030 0.000 2.428 155 V HA -0.288 3.832 4.120 0.000 0.000 0.255 155 V C 2.108 178.160 176.094 -0.070 0.000 1.080 155 V CA 2.087 64.388 62.300 0.002 0.000 1.083 155 V CB -0.956 30.879 31.823 0.021 0.000 0.665 155 V HN 0.575 nan 8.190 nan 0.000 0.461 156 I N -0.846 119.615 120.570 -0.183 0.000 2.286 156 I HA -0.239 3.931 4.170 0.000 0.000 0.248 156 I C 2.101 178.012 176.117 -0.343 0.000 1.115 156 I CA 1.868 62.988 61.300 -0.300 0.000 1.392 156 I CB -0.420 37.347 38.000 -0.389 0.000 1.065 156 I HN 0.334 nan 8.210 nan 0.000 0.418 157 Y N -0.366 119.769 120.300 -0.276 0.000 2.395 157 Y HA -0.031 4.520 4.550 0.000 0.000 0.293 157 Y C 2.514 178.110 175.900 -0.508 0.000 1.123 157 Y CA 1.159 58.911 58.100 -0.579 0.000 1.227 157 Y CB -0.925 37.224 38.460 -0.520 0.000 1.012 157 Y HN 0.004 nan 8.280 nan 0.000 0.552 158 V N 0.140 120.063 119.914 0.015 0.000 2.343 158 V HA -0.298 3.822 4.120 0.000 0.000 0.247 158 V C 2.110 178.382 176.094 0.296 0.000 1.051 158 V CA 1.870 64.286 62.300 0.195 0.000 1.036 158 V CB -0.510 31.454 31.823 0.234 0.000 0.654 158 V HN 0.332 nan 8.190 nan 0.000 0.451 159 K N -0.057 120.426 120.400 0.138 0.000 2.026 159 K HA -0.141 4.179 4.320 0.000 0.000 0.208 159 K C 2.127 178.918 176.600 0.319 0.000 1.048 159 K CA 1.472 57.840 56.287 0.136 0.000 0.929 159 K CB -0.401 31.909 32.500 -0.318 0.000 0.713 159 K HN 0.309 nan 8.250 nan 0.000 0.439 160 L N -0.065 121.183 121.223 0.043 0.000 1.976 160 L HA -0.230 4.110 4.340 0.000 0.000 0.209 160 L C 2.514 179.507 176.870 0.204 0.000 1.071 160 L CA 1.358 56.215 54.840 0.028 0.000 0.746 160 L CB -0.658 41.323 42.059 -0.129 0.000 0.890 160 L HN 0.140 nan 8.230 nan 0.000 0.432 161 Y N -1.087 119.324 120.300 0.185 0.000 2.128 161 Y HA -0.285 4.265 4.550 0.000 0.000 0.284 161 Y C 2.642 178.620 175.900 0.130 0.000 1.154 161 Y CA 0.877 59.052 58.100 0.125 0.000 1.149 161 Y CB -0.832 37.687 38.460 0.097 0.000 0.976 161 Y HN 0.122 nan 8.280 nan 0.000 0.505 162 M N -1.294 118.553 119.600 0.412 0.000 2.065 162 M HA -0.255 4.225 4.480 0.000 0.000 0.259 162 M C 2.201 178.691 176.300 0.316 0.000 1.069 162 M CA 1.460 57.002 55.300 0.404 0.000 1.110 162 M CB -1.811 31.234 32.600 0.742 0.000 1.328 162 M HN 0.381 nan 8.290 nan 0.000 0.405 163 Y N 1.374 121.688 120.300 0.023 0.000 2.102 163 Y HA -0.323 4.227 4.550 -0.000 0.000 0.280 163 Y C 2.390 178.212 175.900 -0.129 0.000 1.178 163 Y CA 2.273 60.064 58.100 -0.516 0.000 1.146 163 Y CB -0.338 37.752 38.460 -0.616 0.000 0.968 163 Y HN 0.390 nan 8.280 nan 0.000 0.504 164 Q N -0.947 118.904 119.800 0.085 0.000 2.230 164 Q HA -0.114 4.226 4.340 0.000 0.000 0.202 164 Q C 2.124 178.105 176.000 -0.032 0.000 0.963 164 Q CA 1.043 56.869 55.803 0.037 0.000 0.866 164 Q CB -0.198 28.610 28.738 0.117 0.000 0.931 164 Q HN 0.494 nan 8.270 nan 0.000 0.452 165 L N -0.058 121.123 121.223 -0.069 0.000 1.976 165 L HA -0.152 4.188 4.340 0.000 0.000 0.209 165 L C 1.796 178.532 176.870 -0.224 0.000 1.071 165 L CA 1.822 56.545 54.840 -0.195 0.000 0.746 165 L CB -0.692 41.183 42.059 -0.307 0.000 0.890 165 L HN 0.068 nan 8.230 nan 0.000 0.432 166 F N 0.306 120.180 119.950 -0.127 0.000 2.154 166 F HA -0.210 4.317 4.527 0.000 0.000 0.301 166 F C 2.748 178.422 175.800 -0.209 0.000 1.087 166 F CA 1.654 59.554 58.000 -0.166 0.000 1.274 166 F CB -0.672 38.230 39.000 -0.164 0.000 1.009 166 F HN 0.099 nan 8.300 nan 0.000 0.485 167 R N -0.202 120.249 120.500 -0.082 0.000 2.075 167 R HA -0.141 4.199 4.340 0.000 0.000 0.232 167 R C 2.568 178.830 176.300 -0.063 0.000 1.126 167 R CA 1.592 57.672 56.100 -0.032 0.000 0.963 167 R CB -0.607 29.690 30.300 -0.004 0.000 0.858 167 R HN 0.392 nan 8.270 nan 0.000 0.435 168 S N 0.784 116.433 115.700 -0.086 0.000 2.383 168 S HA -0.085 4.385 4.470 0.000 0.000 0.227 168 S C 2.092 176.643 174.600 -0.082 0.000 1.026 168 S CA 0.772 58.886 58.200 -0.142 0.000 0.981 168 S CB -0.370 62.811 63.200 -0.032 0.000 0.818 168 S HN 0.217 nan 8.310 nan 0.000 0.472 169 L N 1.579 122.717 121.223 -0.141 0.000 1.994 169 L HA -0.058 4.282 4.340 0.000 0.000 0.208 169 L C 3.309 179.978 176.870 -0.335 0.000 1.071 169 L CA 1.333 55.985 54.840 -0.314 0.000 0.745 169 L CB -1.169 40.652 42.059 -0.396 0.000 0.892 169 L HN 0.491 nan 8.230 nan 0.000 0.431 170 A N -0.745 121.981 122.820 -0.156 0.000 1.997 170 A HA -0.310 4.010 4.320 0.000 0.000 0.221 170 A C 2.163 179.746 177.584 -0.002 0.000 1.172 170 A CA 1.894 53.899 52.037 -0.054 0.000 0.645 170 A CB -0.947 18.045 19.000 -0.012 0.000 0.813 170 A HN 0.525 nan 8.150 nan 0.000 0.454 171 Y N 0.868 121.079 120.300 -0.147 0.000 2.109 171 Y HA -0.154 4.396 4.550 0.000 0.000 0.285 171 Y C 2.149 178.125 175.900 0.127 0.000 1.131 171 Y CA 2.038 60.079 58.100 -0.099 0.000 1.121 171 Y CB -0.223 38.012 38.460 -0.375 0.000 0.987 171 Y HN 0.381 nan 8.280 nan 0.000 0.495 172 I N -2.573 118.093 120.570 0.161 0.000 2.916 172 I HA -0.183 3.987 4.170 0.000 0.000 0.267 172 I C 1.742 178.064 176.117 0.341 0.000 1.263 172 I CA 1.486 62.957 61.300 0.284 0.000 1.471 172 I CB -0.681 37.572 38.000 0.422 0.000 1.089 172 I HN 0.320 nan 8.210 nan 0.000 0.468 173 H N 1.253 120.353 119.070 0.049 0.000 2.431 173 H HA -0.027 4.529 4.556 -0.000 0.000 0.295 173 H C 2.614 177.904 175.328 -0.062 0.000 1.038 173 H CA 1.015 57.080 56.048 0.028 0.000 1.360 173 H CB 0.293 30.081 29.762 0.044 0.000 1.433 173 H HN 0.522 nan 8.280 nan 0.000 0.536 174 S N 0.807 116.461 115.700 -0.076 0.000 2.419 174 S HA -0.171 4.299 4.470 0.000 0.000 0.235 174 S C 1.477 175.823 174.600 -0.424 0.000 1.019 174 S CA 1.137 59.151 58.200 -0.310 0.000 0.982 174 S CB -0.749 62.144 63.200 -0.512 0.000 0.789 174 S HN 0.291 nan 8.310 nan 0.000 0.490 175 F N 1.746 121.646 119.950 -0.083 0.000 2.765 175 F HA 0.406 4.933 4.527 0.000 0.000 0.302 175 F C 1.960 177.737 175.800 -0.037 0.000 1.111 175 F CA 0.055 58.008 58.000 -0.079 0.000 1.359 175 F CB -0.159 38.765 39.000 -0.127 0.000 1.097 175 F HN 0.384 nan 8.300 nan 0.000 0.577 176 G N 1.541 110.396 108.800 0.092 0.000 2.153 176 G HA2 -0.327 3.633 3.960 0.000 0.000 0.252 176 G HA3 -0.327 3.633 3.960 0.000 0.000 0.252 176 G C 0.113 175.047 174.900 0.055 0.000 0.994 176 G CA -0.115 45.008 45.100 0.037 0.000 0.698 176 G HN 0.342 nan 8.290 nan 0.000 0.521 177 I N 0.402 121.052 120.570 0.133 0.000 2.325 177 I HA 0.406 4.576 4.170 0.000 0.000 0.291 177 I C 0.736 176.970 176.117 0.195 0.000 1.019 177 I CA -0.716 60.683 61.300 0.165 0.000 1.302 177 I CB 1.433 39.562 38.000 0.215 0.000 1.401 177 I HN 0.187 nan 8.210 nan 0.000 0.485 178 C N 6.663 126.052 119.300 0.150 0.000 2.322 178 C HA 0.272 4.732 4.460 0.000 0.000 0.324 178 C C 1.762 176.890 174.990 0.231 0.000 1.284 178 C CA -0.393 58.730 59.018 0.174 0.000 1.606 178 C CB 0.302 28.106 27.740 0.107 0.000 2.251 178 C HN 0.892 nan 8.230 nan 0.000 0.502 179 H N 3.726 122.895 119.070 0.165 0.000 2.270 179 H HA -0.009 4.547 4.556 0.000 0.000 0.299 179 H C 0.890 176.218 175.328 0.000 0.000 1.077 179 H CA 2.222 58.282 56.048 0.021 0.000 1.294 179 H CB 0.092 29.797 29.762 -0.096 0.000 1.371 179 H HN 0.862 nan 8.280 nan 0.000 0.491 180 R N -0.011 120.546 120.500 0.094 0.000 3.762 180 R HA -0.141 4.199 4.340 0.000 0.000 0.328 180 R C -0.811 175.481 176.300 -0.015 0.000 1.164 180 R CA 0.827 56.948 56.100 0.035 0.000 0.861 180 R CB -1.832 28.483 30.300 0.025 0.000 1.408 180 R HN 0.392 nan 8.270 nan 0.000 0.502 181 D N -0.122 120.323 120.400 0.075 0.000 3.710 181 D HA 0.117 4.757 4.640 0.000 0.000 0.274 181 D C -0.377 176.017 176.300 0.157 0.000 1.572 181 D CA -0.264 53.764 54.000 0.046 0.000 0.782 181 D CB 0.315 41.031 40.800 -0.139 0.000 1.393 181 D HN 0.047 nan 8.370 nan 0.000 0.671 182 I N 2.224 122.884 120.570 0.150 0.000 2.648 182 I HA 0.218 4.388 4.170 0.000 0.000 0.284 182 I C 0.588 176.574 176.117 -0.219 0.000 1.153 182 I CA 0.684 61.944 61.300 -0.067 0.000 1.426 182 I CB 0.106 38.072 38.000 -0.057 0.000 1.381 182 I HN 0.216 nan 8.210 nan 0.000 0.571 183 K N 4.924 125.108 120.400 -0.361 0.000 2.842 183 K HA 0.270 4.590 4.320 0.000 0.000 0.291 183 K C -2.938 173.417 176.600 -0.409 0.000 1.089 183 K CA -1.065 54.822 56.287 -0.667 0.000 0.883 183 K CB 0.345 32.392 32.500 -0.755 0.000 1.423 183 K HN -0.039 nan 8.250 nan 0.000 0.368 184 P HA -0.271 nan 4.420 nan 0.000 0.217 184 P C 0.737 177.980 177.300 -0.095 0.000 1.158 184 P CA 1.694 64.731 63.100 -0.104 0.000 0.887 184 P CB 0.080 31.842 31.700 0.103 0.000 0.792 185 Q N -1.519 118.188 119.800 -0.155 0.000 2.364 185 Q HA -0.084 4.256 4.340 0.000 0.000 0.209 185 Q C 1.119 176.985 176.000 -0.223 0.000 0.977 185 Q CA 1.000 56.675 55.803 -0.212 0.000 0.885 185 Q CB -0.708 27.817 28.738 -0.355 0.000 0.941 185 Q HN 0.310 nan 8.270 nan 0.000 0.464 186 N N -0.551 118.016 118.700 -0.221 0.000 2.230 186 N HA 0.135 4.875 4.740 0.000 0.000 0.202 186 N C -0.801 174.577 175.510 -0.219 0.000 1.119 186 N CA 0.189 53.111 53.050 -0.213 0.000 0.851 186 N CB 0.678 39.069 38.487 -0.160 0.000 0.990 186 N HN 0.200 nan 8.380 nan 0.000 0.497 187 L N 1.550 122.650 121.223 -0.206 0.000 2.301 187 L HA 0.434 4.774 4.340 0.000 0.000 0.278 187 L C -0.284 176.469 176.870 -0.195 0.000 1.022 187 L CA -0.457 54.263 54.840 -0.201 0.000 0.854 187 L CB 1.196 43.134 42.059 -0.202 0.000 1.226 187 L HN -0.203 nan 8.230 nan 0.000 0.429 188 L N 4.624 125.741 121.223 -0.177 0.000 2.349 188 L HA 0.495 4.835 4.340 0.000 0.000 0.275 188 L C -0.241 176.514 176.870 -0.193 0.000 1.115 188 L CA -0.314 54.416 54.840 -0.183 0.000 0.820 188 L CB 1.128 43.083 42.059 -0.172 0.000 1.135 188 L HN 0.459 nan 8.230 nan 0.000 0.445 189 L N 2.147 123.243 121.223 -0.212 0.000 2.354 189 L HA 0.490 4.830 4.340 0.000 0.000 0.269 189 L C -0.651 176.147 176.870 -0.121 0.000 1.005 189 L CA -0.700 54.018 54.840 -0.204 0.000 0.819 189 L CB 2.190 44.047 42.059 -0.335 0.000 1.311 189 L HN 0.493 nan 8.230 nan 0.000 0.423 190 D N 2.729 123.097 120.400 -0.054 0.000 2.349 190 D HA 0.287 4.927 4.640 0.000 0.000 0.232 190 D C -2.075 174.244 176.300 0.031 0.000 1.071 190 D CA -1.893 52.102 54.000 -0.009 0.000 0.832 190 D CB 2.517 43.324 40.800 0.012 0.000 1.086 190 D HN 0.163 nan 8.370 nan 0.000 0.504 191 P HA -0.023 nan 4.420 nan 0.000 0.219 191 P C 0.620 177.958 177.300 0.063 0.000 1.150 191 P CA 0.677 63.795 63.100 0.030 0.000 0.814 191 P CB 0.517 32.220 31.700 0.005 0.000 0.787 192 D N -1.263 119.173 120.400 0.061 0.000 2.194 192 D HA -0.065 4.575 4.640 0.000 0.000 0.204 192 D C 1.668 178.015 176.300 0.078 0.000 0.964 192 D CA 1.798 55.838 54.000 0.067 0.000 0.846 192 D CB -0.441 40.390 40.800 0.051 0.000 0.962 192 D HN 0.307 nan 8.370 nan 0.000 0.490 193 T N -2.816 111.783 114.554 0.075 0.000 3.022 193 T HA 0.481 4.831 4.350 0.000 0.000 0.250 193 T C 1.369 176.128 174.700 0.098 0.000 1.060 193 T CA 0.627 62.767 62.100 0.067 0.000 1.013 193 T CB 0.712 69.605 68.868 0.041 0.000 0.982 193 T HN 0.132 nan 8.240 nan 0.000 0.508 194 A N 0.446 123.360 122.820 0.157 0.000 2.945 194 A HA -0.122 4.198 4.320 0.000 0.000 0.263 194 A C 0.471 178.197 177.584 0.238 0.000 1.293 194 A CA 0.701 52.899 52.037 0.267 0.000 0.944 194 A CB -2.678 16.463 19.000 0.235 0.000 1.093 194 A HN 0.663 nan 8.150 nan 0.000 0.786 195 V N 0.398 120.388 119.914 0.126 0.000 2.479 195 V HA 0.366 4.486 4.120 0.000 0.000 0.281 195 V C 0.629 176.763 176.094 0.067 0.000 1.031 195 V CA 0.909 63.255 62.300 0.075 0.000 1.038 195 V CB 1.164 33.000 31.823 0.021 0.000 0.981 195 V HN 0.615 nan 8.190 nan 0.000 0.478 196 L N 6.762 128.033 121.223 0.079 0.000 2.309 196 L HA 0.553 4.893 4.340 0.000 0.000 0.282 196 L C -0.114 176.746 176.870 -0.016 0.000 1.036 196 L CA -0.179 54.662 54.840 0.002 0.000 0.806 196 L CB 0.868 42.951 42.059 0.040 0.000 1.220 196 L HN 0.551 nan 8.230 nan 0.000 0.429 197 K N 5.828 126.196 120.400 -0.054 0.000 2.502 197 K HA 0.317 4.637 4.320 0.000 0.000 0.254 197 K C -1.193 175.375 176.600 -0.053 0.000 0.947 197 K CA -0.952 55.315 56.287 -0.033 0.000 0.834 197 K CB 2.203 34.685 32.500 -0.029 0.000 1.112 197 K HN 0.440 nan 8.250 nan 0.000 0.427 198 L N 4.026 125.228 121.223 -0.035 0.000 2.485 198 L HA 0.099 4.439 4.340 0.000 0.000 0.275 198 L C -0.160 176.719 176.870 0.016 0.000 1.207 198 L CA 0.400 55.186 54.840 -0.091 0.000 0.855 198 L CB 0.143 42.140 42.059 -0.104 0.000 1.114 198 L HN 0.910 nan 8.230 nan 0.000 0.485 199 C N 2.045 121.302 119.300 -0.071 0.000 3.318 199 C HA 0.764 5.224 4.460 0.000 0.000 0.329 199 C C -0.438 174.555 174.990 0.005 0.000 1.449 199 C CA -0.577 58.486 59.018 0.073 0.000 1.397 199 C CB 1.105 28.848 27.740 0.004 0.000 1.810 199 C HN 1.047 nan 8.230 nan 0.000 0.449 200 D N -0.509 119.963 120.400 0.120 0.000 4.693 200 D HA -0.157 4.483 4.640 0.000 0.000 0.242 200 D C -0.814 175.404 176.300 -0.138 0.000 1.084 200 D CA 0.475 54.489 54.000 0.023 0.000 1.227 200 D CB -1.137 39.604 40.800 -0.099 0.000 0.779 200 D HN 0.627 nan 8.370 nan 0.000 0.380 201 F N 1.226 121.171 119.950 -0.009 0.000 2.708 201 F HA 0.408 4.935 4.527 0.000 0.000 0.300 201 F C 2.162 177.905 175.800 -0.095 0.000 1.118 201 F CA 0.093 58.049 58.000 -0.074 0.000 1.307 201 F CB 0.885 39.896 39.000 0.018 0.000 0.986 201 F HN 0.408 nan 8.300 nan 0.000 0.522 202 G N -0.849 107.956 108.800 0.009 0.000 2.679 202 G HA2 -0.096 3.864 3.960 0.000 0.000 0.212 202 G HA3 -0.096 3.864 3.960 0.000 0.000 0.212 202 G C 1.321 176.206 174.900 -0.026 0.000 1.137 202 G CA 0.740 45.849 45.100 0.016 0.000 0.787 202 G HN 0.312 nan 8.290 nan 0.000 0.534 203 S N -0.545 115.093 115.700 -0.103 0.000 2.603 203 S HA 0.523 4.993 4.470 0.000 0.000 0.232 203 S C 0.999 175.553 174.600 -0.076 0.000 1.016 203 S CA -0.021 58.125 58.200 -0.090 0.000 0.976 203 S CB 0.844 63.970 63.200 -0.123 0.000 0.921 203 S HN 0.533 nan 8.310 nan 0.000 0.516 204 A N 2.199 124.973 122.820 -0.076 0.000 2.388 204 A HA 0.619 4.939 4.320 0.000 0.000 0.257 204 A C 0.077 177.705 177.584 0.074 0.000 1.095 204 A CA -0.019 52.030 52.037 0.020 0.000 0.791 204 A CB 0.368 19.476 19.000 0.180 0.000 1.029 204 A HN 0.301 nan 8.150 nan 0.000 0.489 205 K N 1.210 121.661 120.400 0.086 0.000 2.464 205 K HA 0.402 4.722 4.320 0.000 0.000 0.253 205 K C -0.749 175.890 176.600 0.064 0.000 0.933 205 K CA -0.657 55.669 56.287 0.064 0.000 0.801 205 K CB 1.516 34.047 32.500 0.053 0.000 1.271 205 K HN 0.675 nan 8.250 nan 0.000 0.430 206 Q N 4.697 124.522 119.800 0.043 0.000 2.348 206 Q HA 0.188 4.528 4.340 0.000 0.000 0.251 206 Q C -1.227 174.779 176.000 0.009 0.000 1.113 206 Q CA 0.048 55.872 55.803 0.035 0.000 0.902 206 Q CB 0.218 28.972 28.738 0.026 0.000 1.333 206 Q HN 0.518 nan 8.270 nan 0.000 0.457 207 L N 4.718 125.941 121.223 -0.001 0.000 2.418 207 L HA 0.282 4.622 4.340 0.000 0.000 0.274 207 L C -0.473 176.370 176.870 -0.045 0.000 1.135 207 L CA -0.691 54.123 54.840 -0.044 0.000 0.870 207 L CB 0.581 42.602 42.059 -0.063 0.000 1.154 207 L HN 0.452 nan 8.230 nan 0.000 0.462 208 V N 4.117 123.997 119.914 -0.057 0.000 2.435 208 V HA 0.340 4.460 4.120 0.000 0.000 0.290 208 V C 0.331 176.391 176.094 -0.057 0.000 1.030 208 V CA -0.816 61.458 62.300 -0.044 0.000 0.881 208 V CB 1.649 33.453 31.823 -0.033 0.000 0.983 208 V HN 0.666 nan 8.190 nan 0.000 0.445 209 R N 2.615 123.089 120.500 -0.043 0.000 2.296 209 R HA 0.501 4.841 4.340 0.000 0.000 0.323 209 R C 1.136 177.414 176.300 -0.037 0.000 1.067 209 R CA 1.119 57.193 56.100 -0.043 0.000 0.946 209 R CB 0.278 30.559 30.300 -0.031 0.000 0.991 209 R HN 1.147 nan 8.270 nan 0.000 0.448 210 G N 2.571 111.345 108.800 -0.043 0.000 2.201 210 G HA2 -0.180 3.780 3.960 0.000 0.000 0.212 210 G HA3 -0.180 3.780 3.960 0.000 0.000 0.212 210 G C -0.229 174.646 174.900 -0.041 0.000 0.994 210 G CA -0.477 44.602 45.100 -0.035 0.000 0.644 210 G HN 0.531 nan 8.290 nan 0.000 0.508 211 E N 1.677 121.842 120.200 -0.058 0.000 2.191 211 E HA 0.447 4.797 4.350 0.000 0.000 0.278 211 E C -2.356 174.189 176.600 -0.091 0.000 0.972 211 E CA -1.575 54.787 56.400 -0.063 0.000 0.804 211 E CB 2.227 31.890 29.700 -0.061 0.000 1.110 211 E HN 0.234 nan 8.360 nan 0.000 0.394 212 P HA 0.218 nan 4.420 nan 0.000 0.280 212 P C -0.715 176.532 177.300 -0.089 0.000 1.244 212 P CA -0.355 62.702 63.100 -0.073 0.000 0.784 212 P CB 0.988 32.670 31.700 -0.031 0.000 0.913 213 N N 0.633 119.257 118.700 -0.127 0.000 2.380 213 N HA 0.292 5.032 4.740 0.000 0.000 0.290 213 N C -0.476 175.107 175.510 0.122 0.000 1.236 213 N CA -0.745 52.263 53.050 -0.070 0.000 0.780 213 N CB 1.800 40.108 38.487 -0.298 0.000 1.438 213 N HN 0.193 nan 8.380 nan 0.000 0.491 214 V N -0.574 119.444 119.914 0.174 0.000 2.655 214 V HA 0.323 4.443 4.120 0.000 0.000 0.300 214 V C 0.979 177.229 176.094 0.260 0.000 1.044 214 V CA -0.541 61.862 62.300 0.172 0.000 1.095 214 V CB 0.100 31.983 31.823 0.099 0.000 0.952 214 V HN 0.786 nan 8.190 nan 0.000 0.485 218 C N 0.666 119.960 119.300 -0.009 0.000 0.168 218 C HA -0.033 4.427 4.460 0.000 0.000 0.017 218 C C 0.310 175.338 174.990 0.065 0.000 0.171 218 C CA -0.439 58.605 59.018 0.043 0.000 0.499 218 C CB -2.209 25.584 27.740 0.088 0.000 3.212 218 C HN 0.939 nan 8.230 nan 0.000 1.118 219 S N 0.778 116.551 115.700 0.121 0.000 2.584 219 S HA 0.281 4.751 4.470 0.000 0.000 0.273 219 S C 1.169 175.873 174.600 0.175 0.000 1.311 219 S CA -0.243 58.031 58.200 0.123 0.000 1.034 219 S CB 1.144 64.440 63.200 0.160 0.000 0.939 219 S HN 0.810 nan 8.310 nan 0.000 0.513 220 R N 1.373 121.917 120.500 0.073 0.000 2.134 220 R HA -0.193 4.147 4.340 0.000 0.000 0.248 220 R C 1.280 177.730 176.300 0.250 0.000 1.143 220 R CA 1.936 58.108 56.100 0.121 0.000 0.957 220 R CB -0.349 30.007 30.300 0.093 0.000 0.867 220 R HN 0.838 nan 8.270 nan 0.000 0.441 221 Y N -1.937 118.355 120.300 -0.013 0.000 2.439 221 Y HA -0.187 4.363 4.550 0.000 0.000 0.292 221 Y C 1.187 176.855 175.900 -0.387 0.000 1.130 221 Y CA 0.287 58.220 58.100 -0.278 0.000 1.254 221 Y CB 0.216 38.319 38.460 -0.595 0.000 1.000 221 Y HN 0.208 nan 8.280 nan 0.000 0.554 222 Y N -0.924 119.608 120.300 0.386 0.000 2.442 222 Y HA 0.167 4.717 4.550 0.000 0.000 0.250 222 Y C 1.014 177.166 175.900 0.420 0.000 1.113 222 Y CA -0.732 57.596 58.100 0.380 0.000 1.273 222 Y CB 0.084 38.685 38.460 0.235 0.000 1.138 222 Y HN -0.237 nan 8.280 nan 0.000 0.522 223 R N 2.383 123.091 120.500 0.346 0.000 2.488 223 R HA 0.210 4.550 4.340 0.000 0.000 0.317 223 R C 0.170 176.437 176.300 -0.056 0.000 0.941 223 R CA 0.075 56.258 56.100 0.138 0.000 1.076 223 R CB 0.059 30.390 30.300 0.052 0.000 0.917 223 R HN 0.233 nan 8.270 nan 0.000 0.407 224 A N 7.172 129.833 122.820 -0.265 0.000 2.483 224 A HA 0.177 4.497 4.320 0.000 0.000 0.238 224 A C -1.428 175.718 177.584 -0.729 0.000 1.070 224 A CA -1.228 50.241 52.037 -0.946 0.000 0.770 224 A CB 0.235 18.953 19.000 -0.470 0.000 1.008 224 A HN 0.741 nan 8.150 nan 0.000 0.497 225 P HA -0.227 nan 4.420 nan 0.000 0.216 225 P C 1.124 178.393 177.300 -0.052 0.000 1.153 225 P CA 1.639 64.496 63.100 -0.406 0.000 0.848 225 P CB -0.041 31.475 31.700 -0.306 0.000 0.787 226 E N 1.053 121.207 120.200 -0.075 0.000 2.086 226 E HA -0.207 4.143 4.350 0.000 0.000 0.200 226 E C 2.262 178.900 176.600 0.063 0.000 1.012 226 E CA 1.258 57.691 56.400 0.055 0.000 0.812 226 E CB -1.547 28.162 29.700 0.014 0.000 0.743 226 E HN 0.285 nan 8.360 nan 0.000 0.453 227 L N 0.575 121.748 121.223 -0.083 0.000 2.042 227 L HA -0.176 4.164 4.340 0.000 0.000 0.210 227 L C 2.914 179.749 176.870 -0.058 0.000 1.076 227 L CA 1.223 55.991 54.840 -0.119 0.000 0.749 227 L CB -0.511 41.406 42.059 -0.235 0.000 0.893 227 L HN 0.098 nan 8.230 nan 0.000 0.432 228 I N -0.557 119.954 120.570 -0.099 0.000 2.091 228 I HA -0.323 3.847 4.170 0.000 0.000 0.239 228 I C 1.258 177.302 176.117 -0.122 0.000 1.061 228 I CA 1.466 62.675 61.300 -0.151 0.000 1.317 228 I CB -0.371 37.456 38.000 -0.288 0.000 1.031 228 I HN 0.058 nan 8.210 nan 0.000 0.401 229 F N 2.061 122.009 119.950 -0.004 0.000 2.660 229 F HA 0.128 4.655 4.527 0.000 0.000 0.342 229 F C 1.672 177.506 175.800 0.057 0.000 1.222 229 F CA 0.385 58.422 58.000 0.061 0.000 1.396 229 F CB -1.340 37.674 39.000 0.023 0.000 1.466 229 F HN 0.213 nan 8.300 nan 0.000 0.588 230 G N 0.694 109.586 108.800 0.152 0.000 2.380 230 G HA2 -0.251 3.709 3.960 0.000 0.000 0.298 230 G HA3 -0.251 3.709 3.960 0.000 0.000 0.298 230 G C 0.564 175.547 174.900 0.138 0.000 0.989 230 G CA 0.137 45.311 45.100 0.123 0.000 0.836 230 G HN 0.808 nan 8.290 nan 0.000 0.511 231 A N -0.368 122.547 122.820 0.159 0.000 2.488 231 A HA 0.602 4.922 4.320 0.000 0.000 0.249 231 A C 1.517 179.246 177.584 0.242 0.000 1.083 231 A CA 1.115 53.257 52.037 0.175 0.000 0.768 231 A CB 0.329 19.436 19.000 0.179 0.000 1.017 231 A HN 1.147 nan 8.150 nan 0.000 0.496 232 T N -1.287 113.364 114.554 0.161 0.000 3.040 232 T HA 0.124 4.474 4.350 0.000 0.000 0.250 232 T C 0.203 174.887 174.700 -0.027 0.000 1.058 232 T CA 0.724 62.891 62.100 0.112 0.000 0.988 232 T CB -0.136 68.763 68.868 0.052 0.000 0.993 232 T HN 0.743 nan 8.240 nan 0.000 0.519 233 D N 0.328 120.720 120.400 -0.013 0.000 2.571 233 D HA 0.110 4.750 4.640 0.000 0.000 0.239 233 D C 0.007 176.234 176.300 -0.122 0.000 1.267 233 D CA -1.001 52.927 54.000 -0.120 0.000 0.823 233 D CB -1.115 39.657 40.800 -0.045 0.000 1.056 233 D HN 0.595 nan 8.370 nan 0.000 0.494 234 Y N 0.466 120.773 120.300 0.012 0.000 2.610 234 Y HA 0.304 4.854 4.550 -0.000 0.000 0.332 234 Y C 1.315 177.220 175.900 0.009 0.000 1.201 234 Y CA -0.996 57.112 58.100 0.013 0.000 1.465 234 Y CB -0.145 38.325 38.460 0.017 0.000 1.283 234 Y HN -0.010 nan 8.280 nan 0.000 0.563 235 T N -0.610 114.035 114.554 0.152 0.000 2.773 235 T HA 0.094 4.444 4.350 0.000 0.000 0.337 235 T C 1.063 175.845 174.700 0.138 0.000 1.086 235 T CA -0.095 62.055 62.100 0.083 0.000 0.998 235 T CB 0.429 69.335 68.868 0.064 0.000 1.281 235 T HN 1.006 nan 8.240 nan 0.000 0.525 236 S N -0.697 115.020 115.700 0.029 0.000 2.622 236 S HA 0.143 4.613 4.470 0.000 0.000 0.236 236 S C 1.363 176.003 174.600 0.067 0.000 0.956 236 S CA 0.082 58.254 58.200 -0.047 0.000 0.971 236 S CB -1.030 61.923 63.200 -0.412 0.000 0.782 236 S HN 0.799 nan 8.310 nan 0.000 0.468 237 S N 1.218 117.009 115.700 0.151 0.000 2.575 237 S HA 0.155 4.625 4.470 0.000 0.000 0.215 237 S C 1.620 176.376 174.600 0.260 0.000 0.966 237 S CA 0.018 58.351 58.200 0.222 0.000 0.911 237 S CB -0.850 62.464 63.200 0.189 0.000 0.780 237 S HN 0.799 nan 8.310 nan 0.000 0.514 238 I N 0.124 120.828 120.570 0.223 0.000 2.202 238 I HA -0.116 4.054 4.170 0.000 0.000 0.242 238 I C 1.653 177.943 176.117 0.288 0.000 1.091 238 I CA 1.620 63.044 61.300 0.206 0.000 1.368 238 I CB -0.618 37.420 38.000 0.063 0.000 1.058 238 I HN -0.037 nan 8.210 nan 0.000 0.410 239 D N 1.752 122.323 120.400 0.285 0.000 2.126 239 D HA -0.175 4.465 4.640 0.000 0.000 0.190 239 D C 2.495 178.948 176.300 0.255 0.000 1.001 239 D CA 1.899 56.063 54.000 0.273 0.000 0.841 239 D CB -0.636 40.366 40.800 0.337 0.000 0.949 239 D HN 0.336 nan 8.370 nan 0.000 0.446 240 V N 0.900 121.002 119.914 0.313 0.000 2.380 240 V HA -0.242 3.878 4.120 0.000 0.000 0.251 240 V C 2.154 178.435 176.094 0.312 0.000 1.063 240 V CA 1.579 64.070 62.300 0.318 0.000 1.055 240 V CB -0.517 31.515 31.823 0.349 0.000 0.657 240 V HN 0.411 nan 8.190 nan 0.000 0.455 241 W N 1.259 122.666 121.300 0.178 0.000 2.354 241 W HA -0.209 4.451 4.660 -0.000 0.000 0.315 241 W C 2.598 179.241 176.519 0.208 0.000 1.206 241 W CA 2.154 59.608 57.345 0.181 0.000 1.290 241 W CB -0.473 29.079 29.460 0.154 0.000 1.152 241 W HN 0.409 nan 8.180 nan 0.000 0.489 242 S N 1.154 117.123 115.700 0.449 0.000 2.383 242 S HA -0.182 4.288 4.470 0.000 0.000 0.229 242 S C 2.058 176.776 174.600 0.197 0.000 1.030 242 S CA 1.721 60.153 58.200 0.386 0.000 1.002 242 S CB -0.890 62.482 63.200 0.286 0.000 0.829 242 S HN 0.355 nan 8.310 nan 0.000 0.467 243 A N 1.710 124.578 122.820 0.080 0.000 1.930 243 A HA 0.283 4.603 4.320 0.000 0.000 0.215 243 A C 2.359 179.925 177.584 -0.031 0.000 1.176 243 A CA 1.267 53.260 52.037 -0.075 0.000 0.632 243 A CB -1.443 17.369 19.000 -0.312 0.000 0.819 243 A HN 0.501 nan 8.150 nan 0.000 0.445 244 G N -0.367 108.438 108.800 0.009 0.000 2.513 244 G HA2 -0.352 3.608 3.960 0.000 0.000 0.219 244 G HA3 -0.352 3.608 3.960 0.000 0.000 0.219 244 G C 1.607 176.447 174.900 -0.100 0.000 1.160 244 G CA 1.444 46.505 45.100 -0.064 0.000 0.767 244 G HN 0.505 nan 8.290 nan 0.000 0.571 245 C N -0.322 118.918 119.300 -0.101 0.000 2.429 245 C HA 0.007 4.467 4.460 0.000 0.000 0.277 245 C C 3.092 178.156 174.990 0.123 0.000 1.262 245 C CA 0.704 59.703 59.018 -0.032 0.000 1.733 245 C CB -0.975 26.846 27.740 0.135 0.000 2.010 245 C HN 0.301 nan 8.230 nan 0.000 0.483 246 V N 0.962 120.984 119.914 0.181 0.000 2.237 246 V HA -0.221 3.899 4.120 0.000 0.000 0.245 246 V C 2.378 178.516 176.094 0.074 0.000 1.046 246 V CA 2.179 64.558 62.300 0.133 0.000 1.007 246 V CB -0.924 30.902 31.823 0.005 0.000 0.638 246 V HN 0.530 nan 8.190 nan 0.000 0.445 247 L N 1.176 122.418 121.223 0.031 0.000 1.978 247 L HA -0.215 4.125 4.340 0.000 0.000 0.218 247 L C 2.462 179.343 176.870 0.019 0.000 1.075 247 L CA 2.790 57.641 54.840 0.018 0.000 0.767 247 L CB -1.219 40.828 42.059 -0.020 0.000 0.890 247 L HN 0.239 nan 8.230 nan 0.000 0.434 248 A N -0.881 121.958 122.820 0.031 0.000 1.917 248 A HA -0.325 3.995 4.320 0.000 0.000 0.219 248 A C 2.331 179.993 177.584 0.130 0.000 1.182 248 A CA 2.033 54.168 52.037 0.163 0.000 0.633 248 A CB -0.937 18.117 19.000 0.090 0.000 0.819 248 A HN 0.710 nan 8.150 nan 0.000 0.448 249 E N -0.216 120.011 120.200 0.045 0.000 2.085 249 E HA -0.180 4.170 4.350 0.000 0.000 0.194 249 E C 1.867 178.511 176.600 0.074 0.000 0.994 249 E CA 1.195 57.626 56.400 0.050 0.000 0.801 249 E CB -0.236 29.530 29.700 0.109 0.000 0.743 249 E HN 0.647 nan 8.360 nan 0.000 0.453 250 L N 0.399 121.670 121.223 0.080 0.000 2.201 250 L HA -0.160 4.180 4.340 0.000 0.000 0.212 250 L C 2.309 179.216 176.870 0.062 0.000 1.105 250 L CA 0.657 55.539 54.840 0.071 0.000 0.775 250 L CB -0.189 41.925 42.059 0.092 0.000 0.913 250 L HN 0.288 nan 8.230 nan 0.000 0.440 251 L N -1.280 119.991 121.223 0.080 0.000 2.202 251 L HA -0.093 4.247 4.340 0.000 0.000 0.205 251 L C 2.305 179.279 176.870 0.173 0.000 1.083 251 L CA 0.595 55.489 54.840 0.090 0.000 0.790 251 L CB -0.242 41.821 42.059 0.007 0.000 0.942 251 L HN 0.213 nan 8.230 nan 0.000 0.452 252 L N -0.119 121.219 121.223 0.192 0.000 2.240 252 L HA 0.022 4.362 4.340 0.000 0.000 0.211 252 L C 1.612 178.515 176.870 0.054 0.000 1.106 252 L CA 0.986 55.892 54.840 0.110 0.000 0.793 252 L CB -0.465 41.590 42.059 -0.007 0.000 0.927 252 L HN 0.554 nan 8.230 nan 0.000 0.446 253 G N 0.132 108.964 108.800 0.054 0.000 2.159 253 G HA2 -0.256 3.704 3.960 0.000 0.000 0.256 253 G HA3 -0.256 3.704 3.960 0.000 0.000 0.256 253 G C 0.100 175.015 174.900 0.025 0.000 0.977 253 G CA 0.477 45.605 45.100 0.046 0.000 0.652 253 G HN 0.518 nan 8.290 nan 0.000 0.531 254 Q N -1.746 118.057 119.800 0.005 0.000 2.578 254 Q HA 0.602 4.942 4.340 0.000 0.000 0.284 254 Q C -3.416 172.552 176.000 -0.054 0.000 0.960 254 Q CA -2.149 53.646 55.803 -0.015 0.000 0.809 254 Q CB 1.220 29.935 28.738 -0.038 0.000 1.462 254 Q HN 0.100 nan 8.270 nan 0.000 0.392 255 P HA 0.062 nan 4.420 nan 0.000 0.268 255 P C -0.107 177.005 177.300 -0.313 0.000 1.208 255 P CA -0.019 62.984 63.100 -0.160 0.000 0.777 255 P CB 0.644 32.206 31.700 -0.230 0.000 0.875 256 I N 0.453 120.738 120.570 -0.475 0.000 3.035 256 I HA 0.081 4.251 4.170 0.000 0.000 0.271 256 I C -0.152 175.537 176.117 -0.712 0.000 1.190 256 I CA 0.618 61.506 61.300 -0.686 0.000 1.472 256 I CB 0.286 37.720 38.000 -0.944 0.000 1.116 256 I HN 0.079 nan 8.210 nan 0.000 0.443 257 F N 2.971 122.762 119.950 -0.266 0.000 2.449 257 F HA 0.422 4.949 4.527 -0.000 0.000 0.329 257 F C -2.350 173.165 175.800 -0.475 0.000 1.245 257 F CA -3.130 54.720 58.000 -0.250 0.000 1.193 257 F CB 0.100 39.044 39.000 -0.093 0.000 1.425 257 F HN -0.049 nan 8.300 nan 0.000 0.544 258 P HA 0.175 nan 4.420 nan 0.000 0.219 258 P C 0.628 177.703 177.300 -0.375 0.000 1.832 258 P CA 0.108 62.594 63.100 -1.022 0.000 1.014 258 P CB 0.438 31.706 31.700 -0.721 0.000 1.939 259 G N 1.930 110.664 108.800 -0.110 0.000 2.432 259 G HA2 0.061 4.021 3.960 0.000 0.000 0.239 259 G HA3 0.061 4.021 3.960 0.000 0.000 0.239 259 G C 0.431 175.424 174.900 0.155 0.000 1.291 259 G CA -0.368 44.761 45.100 0.049 0.000 0.863 259 G HN 0.314 nan 8.290 nan 0.000 0.560 260 D N -1.166 119.294 120.400 0.099 0.000 2.325 260 D HA 0.218 4.858 4.640 0.000 0.000 0.225 260 D C 0.757 177.111 176.300 0.090 0.000 1.096 260 D CA 0.209 54.276 54.000 0.112 0.000 0.844 260 D CB 0.233 41.078 40.800 0.074 0.000 0.925 260 D HN 0.470 nan 8.370 nan 0.000 0.513 261 S N -3.265 112.487 115.700 0.087 0.000 2.595 261 S HA 0.497 4.967 4.470 0.000 0.000 0.270 261 S C 1.157 175.795 174.600 0.063 0.000 1.145 261 S CA -0.706 57.534 58.200 0.067 0.000 0.825 261 S CB 0.908 64.139 63.200 0.052 0.000 1.107 261 S HN -0.003 nan 8.310 nan 0.000 0.461 262 G N 0.541 109.372 108.800 0.051 0.000 2.469 262 G HA2 -0.119 3.841 3.960 0.000 0.000 0.220 262 G HA3 -0.119 3.841 3.960 0.000 0.000 0.220 262 G C 1.131 176.049 174.900 0.030 0.000 1.136 262 G CA 1.307 46.431 45.100 0.040 0.000 0.759 262 G HN 0.785 nan 8.290 nan 0.000 0.562 263 V N 0.662 120.613 119.914 0.062 0.000 2.407 263 V HA -0.082 4.038 4.120 0.000 0.000 0.245 263 V C 2.414 178.517 176.094 0.016 0.000 1.041 263 V CA 2.128 64.479 62.300 0.084 0.000 1.040 263 V CB -0.087 31.838 31.823 0.171 0.000 0.671 263 V HN 0.444 nan 8.190 nan 0.000 0.455 264 D N -0.577 119.842 120.400 0.031 0.000 2.219 264 D HA -0.224 4.416 4.640 0.000 0.000 0.205 264 D C 2.081 178.377 176.300 -0.007 0.000 0.970 264 D CA 0.865 54.877 54.000 0.020 0.000 0.851 264 D CB -0.040 40.780 40.800 0.034 0.000 0.943 264 D HN 0.317 nan 8.370 nan 0.000 0.488 265 Q N -0.168 119.629 119.800 -0.004 0.000 2.217 265 Q HA -0.148 4.192 4.340 0.000 0.000 0.209 265 Q C 1.786 177.727 176.000 -0.098 0.000 0.988 265 Q CA 1.039 56.834 55.803 -0.012 0.000 0.878 265 Q CB -0.509 28.238 28.738 0.015 0.000 0.909 265 Q HN 0.404 nan 8.270 nan 0.000 0.424 266 L N -1.144 119.978 121.223 -0.169 0.000 2.131 266 L HA -0.005 4.335 4.340 0.000 0.000 0.206 266 L C 2.038 178.779 176.870 -0.216 0.000 1.087 266 L CA 1.125 55.802 54.840 -0.272 0.000 0.767 266 L CB -0.646 41.129 42.059 -0.473 0.000 0.917 266 L HN 0.111 nan 8.230 nan 0.000 0.441 267 V N -0.198 119.647 119.914 -0.115 0.000 2.332 267 V HA -0.254 3.866 4.120 0.000 0.000 0.248 267 V C 2.601 178.663 176.094 -0.055 0.000 1.055 267 V CA 1.699 63.973 62.300 -0.044 0.000 1.038 267 V CB -0.693 31.146 31.823 0.027 0.000 0.651 267 V HN 0.418 nan 8.190 nan 0.000 0.450 268 E N -0.206 119.966 120.200 -0.046 0.000 2.150 268 E HA -0.088 4.262 4.350 0.000 0.000 0.193 268 E C 2.093 178.698 176.600 0.009 0.000 0.985 268 E CA 1.138 57.538 56.400 0.000 0.000 0.814 268 E CB -0.142 29.581 29.700 0.038 0.000 0.752 268 E HN 0.619 nan 8.360 nan 0.000 0.466 269 I N 0.325 120.786 120.570 -0.182 0.000 2.400 269 I HA -0.146 4.024 4.170 0.000 0.000 0.248 269 I C 2.356 178.389 176.117 -0.140 0.000 1.109 269 I CA 0.421 61.472 61.300 -0.415 0.000 1.425 269 I CB -0.092 37.579 38.000 -0.549 0.000 1.094 269 I HN 0.007 nan 8.210 nan 0.000 0.425 270 I N 0.949 121.476 120.570 -0.073 0.000 2.163 270 I HA -0.341 3.829 4.170 0.000 0.000 0.243 270 I C 2.438 178.536 176.117 -0.032 0.000 1.085 270 I CA 1.546 62.837 61.300 -0.016 0.000 1.347 270 I CB -0.458 37.478 38.000 -0.106 0.000 1.044 270 I HN 0.195 nan 8.210 nan 0.000 0.408 271 K N 0.045 120.414 120.400 -0.052 0.000 2.259 271 K HA -0.234 4.086 4.320 0.000 0.000 0.206 271 K C 1.705 178.241 176.600 -0.106 0.000 1.044 271 K CA 1.585 57.824 56.287 -0.079 0.000 0.931 271 K CB -0.026 32.428 32.500 -0.076 0.000 0.726 271 K HN 0.281 nan 8.250 nan 0.000 0.467 272 V N -0.009 119.866 119.914 -0.064 0.000 2.868 272 V HA -0.082 4.038 4.120 0.000 0.000 0.227 272 V C 2.013 178.015 176.094 -0.154 0.000 1.136 272 V CA 0.478 62.706 62.300 -0.121 0.000 1.206 272 V CB -0.424 31.340 31.823 -0.099 0.000 0.997 272 V HN 0.141 nan 8.190 nan 0.000 0.505 273 L N 0.347 121.496 121.223 -0.124 0.000 2.046 273 L HA 0.214 4.554 4.340 0.000 0.000 0.208 273 L C 1.259 178.182 176.870 0.089 0.000 1.077 273 L CA 1.631 56.421 54.840 -0.084 0.000 0.747 273 L CB -0.806 41.086 42.059 -0.278 0.000 0.896 273 L HN 0.690 nan 8.230 nan 0.000 0.432 274 G N -1.164 107.711 108.800 0.126 0.000 2.434 274 G HA2 -0.164 3.796 3.960 0.000 0.000 0.671 274 G HA3 -0.164 3.796 3.960 0.000 0.000 0.671 274 G C -0.445 174.529 174.900 0.123 0.000 1.280 274 G CA -0.584 44.581 45.100 0.109 0.000 0.975 274 G HN -0.078 nan 8.290 nan 0.000 0.510 275 T N 3.823 118.373 114.554 -0.007 0.000 2.870 275 T HA 0.504 4.854 4.350 0.000 0.000 0.300 275 T C -1.803 172.745 174.700 -0.254 0.000 0.989 275 T CA 0.053 62.069 62.100 -0.140 0.000 1.139 275 T CB 1.189 69.994 68.868 -0.105 0.000 0.920 275 T HN 0.586 nan 8.240 nan 0.000 0.537 276 P HA 0.078 nan 4.420 nan 0.000 0.267 276 P C 0.354 177.431 177.300 -0.372 0.000 1.205 276 P CA -0.334 62.301 63.100 -0.775 0.000 0.765 276 P CB 0.097 31.159 31.700 -1.064 0.000 0.828 277 T N 1.152 115.561 114.554 -0.242 0.000 2.940 277 T HA 0.069 4.419 4.350 0.000 0.000 0.309 277 T C 1.524 176.124 174.700 -0.167 0.000 1.056 277 T CA -0.324 61.690 62.100 -0.143 0.000 1.137 277 T CB 0.595 69.418 68.868 -0.076 0.000 0.976 277 T HN 0.303 nan 8.240 nan 0.000 0.547 278 R N 1.100 121.528 120.500 -0.119 0.000 2.136 278 R HA -0.239 4.101 4.340 0.000 0.000 0.242 278 R C 2.316 178.545 176.300 -0.119 0.000 1.131 278 R CA 2.483 58.515 56.100 -0.114 0.000 0.937 278 R CB -0.775 29.486 30.300 -0.065 0.000 0.863 278 R HN 0.982 nan 8.270 nan 0.000 0.435 279 E N 0.864 121.014 120.200 -0.084 0.000 2.119 279 E HA -0.307 4.043 4.350 0.000 0.000 0.221 279 E C 1.901 178.445 176.600 -0.092 0.000 1.062 279 E CA 2.491 58.850 56.400 -0.068 0.000 0.894 279 E CB -0.301 29.374 29.700 -0.042 0.000 0.785 279 E HN 0.425 nan 8.360 nan 0.000 0.472 280 Q N -0.403 119.326 119.800 -0.119 0.000 2.050 280 Q HA -0.120 4.220 4.340 0.000 0.000 0.202 280 Q C 2.559 178.417 176.000 -0.236 0.000 0.980 280 Q CA 1.807 57.525 55.803 -0.141 0.000 0.840 280 Q CB -0.246 28.396 28.738 -0.159 0.000 0.898 280 Q HN 0.448 nan 8.270 nan 0.000 0.424 281 I N 0.422 120.787 120.570 -0.341 0.000 2.151 281 I HA -0.338 3.832 4.170 0.000 0.000 0.243 281 I C 2.701 178.634 176.117 -0.306 0.000 1.080 281 I CA 1.254 62.264 61.300 -0.482 0.000 1.339 281 I CB -0.375 37.337 38.000 -0.480 0.000 1.039 281 I HN 0.207 nan 8.210 nan 0.000 0.409 282 R N 0.935 121.326 120.500 -0.183 0.000 2.073 282 R HA -0.182 4.158 4.340 0.000 0.000 0.234 282 R C 2.073 178.322 176.300 -0.086 0.000 1.134 282 R CA 1.439 57.474 56.100 -0.108 0.000 0.952 282 R CB -0.178 30.079 30.300 -0.072 0.000 0.850 282 R HN 0.327 nan 8.270 nan 0.000 0.433 283 E N -0.015 120.135 120.200 -0.084 0.000 2.409 283 E HA -0.139 4.211 4.350 0.000 0.000 0.198 283 E C 1.732 178.310 176.600 -0.038 0.000 1.024 283 E CA 0.830 57.203 56.400 -0.045 0.000 0.861 283 E CB 0.141 29.824 29.700 -0.028 0.000 0.788 283 E HN 0.471 nan 8.360 nan 0.000 0.521 284 M N -0.605 118.945 119.600 -0.084 0.000 2.412 284 M HA 0.016 4.496 4.480 0.000 0.000 0.263 284 M C 0.615 176.902 176.300 -0.022 0.000 1.122 284 M CA 0.509 55.772 55.300 -0.062 0.000 1.179 284 M CB 0.350 32.860 32.600 -0.151 0.000 1.335 284 M HN -0.142 nan 8.290 nan 0.000 0.465 285 N N 0.167 118.834 118.700 -0.054 0.000 2.578 285 N HA 0.249 4.989 4.740 0.000 0.000 0.282 285 N C -2.921 172.576 175.510 -0.021 0.000 1.119 285 N CA -1.381 51.668 53.050 -0.002 0.000 0.948 285 N CB 1.640 40.161 38.487 0.056 0.000 1.546 285 N HN -0.270 nan 8.380 nan 0.000 0.525 286 P HA 0.153 nan 4.420 nan 0.000 0.257 286 P C -0.905 176.397 177.300 0.003 0.000 1.269 286 P CA 0.684 63.778 63.100 -0.009 0.000 1.122 286 P CB -0.306 31.392 31.700 -0.003 0.000 1.285 291 F N 1.409 121.456 119.950 0.162 0.000 2.639 291 F HA 0.411 4.938 4.527 0.000 0.000 0.320 291 F C -1.500 174.326 175.800 0.043 0.000 1.128 291 F CA -0.802 57.269 58.000 0.118 0.000 1.037 291 F CB 1.658 40.854 39.000 0.327 0.000 1.288 291 F HN -0.246 nan 8.300 nan 0.000 0.463 292 K N 4.487 124.938 120.400 0.085 0.000 2.378 292 K HA 0.469 4.789 4.320 0.000 0.000 0.288 292 K C -1.453 174.942 176.600 -0.343 0.000 1.057 292 K CA 0.645 56.890 56.287 -0.070 0.000 0.971 292 K CB 0.085 32.516 32.500 -0.114 0.000 0.975 292 K HN 0.328 nan 8.250 nan 0.000 0.475 293 F N 2.485 122.496 119.950 0.100 0.000 2.619 293 F HA 0.409 4.936 4.527 0.000 0.000 0.308 293 F C -1.789 174.028 175.800 0.028 0.000 1.097 293 F CA -1.861 56.170 58.000 0.052 0.000 0.953 293 F CB 1.333 40.355 39.000 0.037 0.000 1.287 293 F HN 0.468 nan 8.300 nan 0.000 0.446 294 P HA 0.335 nan 4.420 nan 0.000 0.287 294 P C -1.509 175.858 177.300 0.112 0.000 1.296 294 P CA -0.592 62.591 63.100 0.138 0.000 0.811 294 P CB 1.116 32.877 31.700 0.103 0.000 1.211 295 Q N 0.827 120.663 119.800 0.061 0.000 2.636 295 Q HA 0.330 4.670 4.340 0.000 0.000 0.233 295 Q C -0.593 175.419 176.000 0.021 0.000 1.143 295 Q CA -0.626 55.194 55.803 0.029 0.000 0.969 295 Q CB -0.319 28.430 28.738 0.018 0.000 1.185 295 Q HN 0.386 nan 8.270 nan 0.000 0.546 296 I N 2.397 122.977 120.570 0.016 0.000 2.556 296 I HA -0.024 4.146 4.170 0.000 0.000 0.284 296 I C 0.761 176.884 176.117 0.009 0.000 1.114 296 I CA 0.175 61.481 61.300 0.010 0.000 1.418 296 I CB 0.388 38.388 38.000 0.001 0.000 1.394 296 I HN 0.113 nan 8.210 nan 0.000 0.552 297 K N 4.347 124.755 120.400 0.013 0.000 2.230 297 K HA 0.496 4.816 4.320 0.000 0.000 0.253 297 K C 0.028 176.644 176.600 0.026 0.000 1.008 297 K CA -0.070 56.229 56.287 0.021 0.000 0.910 297 K CB 0.531 33.045 32.500 0.023 0.000 0.994 297 K HN 0.679 nan 8.250 nan 0.000 0.495 298 A N 1.454 124.292 122.820 0.031 0.000 2.310 298 A HA 0.125 4.445 4.320 0.000 0.000 0.260 298 A C -0.643 176.964 177.584 0.039 0.000 1.112 298 A CA 0.104 52.154 52.037 0.021 0.000 0.804 298 A CB 0.110 19.119 19.000 0.015 0.000 1.081 298 A HN 0.784 nan 8.150 nan 0.000 0.499 299 H N 0.291 119.260 119.070 -0.169 0.000 2.727 299 H HA 0.358 4.914 4.556 0.000 0.000 0.330 299 H C -2.599 172.566 175.328 -0.272 0.000 0.986 299 H CA -1.833 54.098 56.048 -0.195 0.000 1.251 299 H CB 1.263 30.899 29.762 -0.210 0.000 1.493 299 H HN 0.410 nan 8.280 nan 0.000 0.515 300 P HA -0.132 nan 4.420 nan 0.000 0.264 300 P C 0.224 177.355 177.300 -0.281 0.000 1.179 300 P CA 0.393 63.322 63.100 -0.285 0.000 0.763 300 P CB 0.692 32.257 31.700 -0.226 0.000 0.806 301 W N 1.226 122.496 121.300 -0.051 0.000 2.379 301 W HA -0.167 4.493 4.660 -0.000 0.000 0.307 301 W C 2.437 179.010 176.519 0.090 0.000 1.200 301 W CA 1.873 59.237 57.345 0.032 0.000 1.297 301 W CB -1.176 28.323 29.460 0.066 0.000 1.140 301 W HN 0.367 nan 8.180 nan 0.000 0.507 302 T N -1.653 113.068 114.554 0.278 0.000 2.977 302 T HA -0.170 4.180 4.350 0.000 0.000 0.271 302 T C 1.471 176.243 174.700 0.120 0.000 1.105 302 T CA 1.293 63.515 62.100 0.204 0.000 1.116 302 T CB -0.231 68.704 68.868 0.111 0.000 0.878 302 T HN 0.015 nan 8.240 nan 0.000 0.509 303 K N 0.547 120.944 120.400 -0.006 0.000 2.296 303 K HA 0.185 4.505 4.320 0.000 0.000 0.200 303 K C 1.903 178.477 176.600 -0.043 0.000 1.048 303 K CA 0.320 56.549 56.287 -0.097 0.000 0.966 303 K CB -0.142 32.129 32.500 -0.382 0.000 0.754 303 K HN 0.263 nan 8.250 nan 0.000 0.466 304 V N 0.527 120.398 119.914 -0.070 0.000 2.346 304 V HA -0.028 4.092 4.120 0.000 0.000 0.244 304 V C 0.880 176.791 176.094 -0.305 0.000 1.037 304 V CA 1.094 63.254 62.300 -0.234 0.000 1.029 304 V CB -0.341 31.180 31.823 -0.503 0.000 0.663 304 V HN 0.036 nan 8.190 nan 0.000 0.454 305 F N -0.489 119.485 119.950 0.039 0.000 2.375 305 F HA 0.493 5.020 4.527 -0.000 0.000 0.317 305 F C 1.023 176.831 175.800 0.014 0.000 1.124 305 F CA -1.056 56.957 58.000 0.021 0.000 1.050 305 F CB 0.094 39.106 39.000 0.021 0.000 1.314 305 F HN -0.177 nan 8.300 nan 0.000 0.511 306 R N 1.210 121.842 120.500 0.221 0.000 2.644 306 R HA -0.055 4.285 4.340 0.000 0.000 0.265 306 R C -1.714 174.652 176.300 0.111 0.000 0.985 306 R CA -0.541 55.633 56.100 0.124 0.000 1.097 306 R CB -0.375 29.985 30.300 0.101 0.000 0.931 306 R HN 0.319 nan 8.270 nan 0.000 0.419 307 P HA -0.127 nan 4.420 nan 0.000 0.221 307 P C 0.490 177.817 177.300 0.045 0.000 1.145 307 P CA 1.257 64.391 63.100 0.057 0.000 0.795 307 P CB 0.225 31.949 31.700 0.040 0.000 0.775 308 R N -1.567 118.958 120.500 0.043 0.000 2.210 308 R HA 0.098 4.438 4.340 0.000 0.000 0.203 308 R C 0.328 176.637 176.300 0.015 0.000 1.010 308 R CA 0.268 56.384 56.100 0.027 0.000 1.008 308 R CB -0.492 29.823 30.300 0.026 0.000 0.923 308 R HN 0.119 nan 8.270 nan 0.000 0.469 309 T N 3.746 118.311 114.554 0.018 0.000 2.819 309 T HA -0.010 4.340 4.350 0.000 0.000 0.282 309 T C -2.252 172.413 174.700 -0.059 0.000 1.013 309 T CA -0.645 61.434 62.100 -0.034 0.000 1.159 309 T CB 0.351 69.177 68.868 -0.070 0.000 1.007 309 T HN 0.020 nan 8.240 nan 0.000 0.514 310 P HA -0.019 nan 4.420 nan 0.000 0.266 310 P C -1.525 175.729 177.300 -0.077 0.000 1.180 310 P CA -1.026 62.052 63.100 -0.036 0.000 0.765 310 P CB 0.128 31.843 31.700 0.025 0.000 0.806 311 P HA -0.105 nan 4.420 nan 0.000 0.219 311 P C 1.267 178.523 177.300 -0.074 0.000 1.154 311 P CA 1.180 64.248 63.100 -0.053 0.000 0.826 311 P CB 0.270 31.956 31.700 -0.023 0.000 0.795 312 E N 0.594 120.779 120.200 -0.024 0.000 2.153 312 E HA -0.099 4.251 4.350 0.000 0.000 0.194 312 E C 2.088 178.625 176.600 -0.106 0.000 0.988 312 E CA 1.280 57.700 56.400 0.034 0.000 0.811 312 E CB -0.961 28.814 29.700 0.126 0.000 0.746 312 E HN 0.117 nan 8.360 nan 0.000 0.466 313 A N 0.485 123.130 122.820 -0.293 0.000 1.873 313 A HA -0.131 4.189 4.320 0.000 0.000 0.215 313 A C 2.220 179.374 177.584 -0.716 0.000 1.186 313 A CA 1.464 53.011 52.037 -0.816 0.000 0.616 313 A CB -0.641 17.888 19.000 -0.786 0.000 0.823 313 A HN 0.338 nan 8.150 nan 0.000 0.442 314 I N -0.187 120.054 120.570 -0.547 0.000 2.394 314 I HA -0.225 3.945 4.170 0.000 0.000 0.251 314 I C 2.867 178.713 176.117 -0.452 0.000 1.136 314 I CA 0.929 61.929 61.300 -0.500 0.000 1.425 314 I CB -0.534 37.317 38.000 -0.249 0.000 1.079 314 I HN 0.337 nan 8.210 nan 0.000 0.425 315 A N 1.288 123.916 122.820 -0.321 0.000 1.933 315 A HA -0.210 4.110 4.320 0.000 0.000 0.218 315 A C 2.283 179.648 177.584 -0.366 0.000 1.175 315 A CA 1.555 53.444 52.037 -0.246 0.000 0.628 315 A CB -0.673 18.302 19.000 -0.042 0.000 0.814 315 A HN 0.396 nan 8.150 nan 0.000 0.444 316 L N -0.323 120.560 121.223 -0.566 0.000 2.005 316 L HA -0.126 4.214 4.340 0.000 0.000 0.207 316 L C 2.483 179.017 176.870 -0.559 0.000 1.072 316 L CA 2.090 56.473 54.840 -0.761 0.000 0.744 316 L CB -1.159 40.286 42.059 -1.024 0.000 0.895 316 L HN 0.439 nan 8.230 nan 0.000 0.433 317 C N -0.005 118.933 119.300 -0.602 0.000 2.393 317 C HA -0.213 4.247 4.460 0.000 0.000 0.276 317 C C 3.150 177.676 174.990 -0.775 0.000 1.215 317 C CA 1.459 60.128 59.018 -0.582 0.000 1.743 317 C CB -1.320 26.107 27.740 -0.523 0.000 2.044 317 C HN 0.819 nan 8.230 nan 0.000 0.464 318 S N 0.792 115.778 115.700 -1.189 0.000 2.420 318 S HA -0.181 4.289 4.470 0.000 0.000 0.237 318 S C 1.516 175.877 174.600 -0.398 0.000 1.023 318 S CA 1.273 58.802 58.200 -1.119 0.000 0.991 318 S CB -0.365 62.157 63.200 -1.131 0.000 0.792 318 S HN 0.559 nan 8.310 nan 0.000 0.488 319 R N 0.533 120.837 120.500 -0.327 0.000 2.334 319 R HA 0.481 4.821 4.340 0.000 0.000 0.216 319 R C 1.531 177.773 176.300 -0.097 0.000 0.905 319 R CA 0.049 56.060 56.100 -0.148 0.000 1.064 319 R CB -0.852 29.381 30.300 -0.112 0.000 1.046 319 R HN 0.459 nan 8.270 nan 0.000 0.508 320 L N -0.327 120.809 121.223 -0.145 0.000 2.356 320 L HA 0.232 4.572 4.340 0.000 0.000 0.193 320 L C 0.627 177.473 176.870 -0.040 0.000 1.087 320 L CA 0.188 55.003 54.840 -0.041 0.000 0.817 320 L CB -0.120 41.919 42.059 -0.034 0.000 1.035 320 L HN -0.058 nan 8.230 nan 0.000 0.482 321 L N 2.293 123.399 121.223 -0.194 0.000 2.448 321 L HA 0.124 4.464 4.340 0.000 0.000 0.278 321 L C -0.398 176.537 176.870 0.108 0.000 1.201 321 L CA 0.374 55.003 54.840 -0.351 0.000 1.036 321 L CB -0.411 41.475 42.059 -0.289 0.000 1.325 321 L HN 0.228 nan 8.230 nan 0.000 0.441 322 E N 1.523 121.967 120.200 0.407 0.000 2.256 322 E HA 0.117 4.467 4.350 0.000 0.000 0.268 322 E C -0.079 176.773 176.600 0.419 0.000 0.877 322 E CA -0.663 55.952 56.400 0.359 0.000 0.757 322 E CB 1.815 31.660 29.700 0.242 0.000 1.183 322 E HN 0.360 nan 8.360 nan 0.000 0.418 323 Y N 1.307 121.788 120.300 0.302 0.000 2.365 323 Y HA -0.186 4.364 4.550 -0.000 0.000 0.287 323 Y C 1.475 177.403 175.900 0.045 0.000 1.162 323 Y CA 1.047 59.215 58.100 0.113 0.000 1.260 323 Y CB 0.401 38.890 38.460 0.049 0.000 0.976 323 Y HN 0.328 nan 8.280 nan 0.000 0.548 324 T N -3.187 111.511 114.554 0.241 0.000 2.807 324 T HA 0.236 4.586 4.350 0.000 0.000 0.279 324 T C -2.096 172.696 174.700 0.153 0.000 0.993 324 T CA -2.553 59.636 62.100 0.149 0.000 0.970 324 T CB 2.112 71.046 68.868 0.109 0.000 0.950 324 T HN -0.259 nan 8.240 nan 0.000 0.441 325 P HA -0.258 nan 4.420 nan 0.000 0.212 325 P C 2.055 179.424 177.300 0.115 0.000 1.178 325 P CA 2.487 65.666 63.100 0.132 0.000 0.915 325 P CB -0.553 31.212 31.700 0.108 0.000 0.788 326 T N -1.496 113.109 114.554 0.085 0.000 2.653 326 T HA -0.268 4.082 4.350 0.000 0.000 0.268 326 T C 1.951 176.698 174.700 0.078 0.000 1.035 326 T CA 2.348 64.490 62.100 0.070 0.000 1.154 326 T CB -1.401 67.498 68.868 0.050 0.000 0.862 326 T HN 0.121 nan 8.240 nan 0.000 0.441 327 A N 2.716 125.590 122.820 0.090 0.000 1.873 327 A HA -0.040 4.280 4.320 0.000 0.000 0.218 327 A C 1.643 179.284 177.584 0.095 0.000 1.193 327 A CA 1.238 53.331 52.037 0.093 0.000 0.629 327 A CB -0.837 18.231 19.000 0.113 0.000 0.826 327 A HN 0.719 nan 8.150 nan 0.000 0.447 328 R N -0.142 120.433 120.500 0.126 0.000 2.640 328 R HA 0.321 4.661 4.340 0.000 0.000 0.270 328 R C -0.297 176.059 176.300 0.092 0.000 1.024 328 R CA -0.239 55.935 56.100 0.123 0.000 1.085 328 R CB -0.085 30.326 30.300 0.185 0.000 0.963 328 R HN 0.446 nan 8.270 nan 0.000 0.426 329 L N 1.814 123.070 121.223 0.056 0.000 2.554 329 L HA -0.044 4.296 4.340 0.000 0.000 0.293 329 L C 1.154 178.060 176.870 0.060 0.000 1.252 329 L CA 0.237 55.095 54.840 0.030 0.000 0.862 329 L CB -0.275 41.767 42.059 -0.029 0.000 1.113 329 L HN 0.758 nan 8.230 nan 0.000 0.510 330 T N -0.794 113.788 114.554 0.048 0.000 2.868 330 T HA 0.216 4.566 4.350 0.000 0.000 0.292 330 T C -1.773 172.952 174.700 0.041 0.000 1.028 330 T CA -1.724 60.425 62.100 0.081 0.000 1.059 330 T CB 1.342 70.248 68.868 0.063 0.000 0.991 330 T HN 0.363 nan 8.240 nan 0.000 0.531 331 P HA -0.114 nan 4.420 nan 0.000 0.216 331 P C 1.648 178.930 177.300 -0.030 0.000 1.157 331 P CA 0.624 63.794 63.100 0.116 0.000 0.880 331 P CB -0.045 31.691 31.700 0.061 0.000 0.791 332 L N -0.427 120.777 121.223 -0.032 0.000 2.093 332 L HA -0.144 4.196 4.340 0.000 0.000 0.208 332 L C 2.189 179.007 176.870 -0.086 0.000 1.085 332 L CA 1.807 56.599 54.840 -0.080 0.000 0.755 332 L CB -0.903 41.103 42.059 -0.088 0.000 0.904 332 L HN -0.060 nan 8.230 nan 0.000 0.435 333 E N -0.725 119.436 120.200 -0.065 0.000 2.077 333 E HA -0.225 4.125 4.350 0.000 0.000 0.193 333 E C 2.211 178.780 176.600 -0.051 0.000 0.989 333 E CA 1.053 57.427 56.400 -0.044 0.000 0.800 333 E CB -0.301 29.385 29.700 -0.023 0.000 0.746 333 E HN 0.619 nan 8.360 nan 0.000 0.452 334 A N 0.760 123.465 122.820 -0.192 0.000 1.940 334 A HA -0.225 4.096 4.320 0.000 0.000 0.219 334 A C 2.390 179.922 177.584 -0.086 0.000 1.176 334 A CA 1.245 53.053 52.037 -0.381 0.000 0.631 334 A CB -0.915 17.277 19.000 -1.346 0.000 0.814 334 A HN 0.373 nan 8.150 nan 0.000 0.446 335 C N -1.147 118.088 119.300 -0.109 0.000 2.425 335 C HA 0.051 4.511 4.460 0.000 0.000 0.277 335 C C 3.199 178.369 174.990 0.301 0.000 1.280 335 C CA 0.796 59.822 59.018 0.013 0.000 1.744 335 C CB -1.270 26.388 27.740 -0.137 0.000 1.989 335 C HN 0.703 nan 8.230 nan 0.000 0.491 336 A N -1.109 121.819 122.820 0.181 0.000 2.168 336 A HA -0.082 4.238 4.320 0.000 0.000 0.215 336 A C 1.036 178.750 177.584 0.218 0.000 1.152 336 A CA 0.552 52.694 52.037 0.176 0.000 0.716 336 A CB -0.821 18.215 19.000 0.060 0.000 0.794 336 A HN 0.795 nan 8.150 nan 0.000 0.465 337 H N 0.526 119.721 119.070 0.210 0.000 2.964 337 H HA 0.106 4.662 4.556 0.000 0.000 0.328 337 H C 0.859 176.269 175.328 0.137 0.000 1.030 337 H CA 0.699 56.824 56.048 0.128 0.000 1.445 337 H CB 0.878 30.675 29.762 0.058 0.000 1.449 337 H HN 0.228 nan 8.280 nan 0.000 0.581 338 S N 4.477 120.066 115.700 -0.185 0.000 2.493 338 S HA -0.182 4.288 4.470 0.000 0.000 0.243 338 S C 1.635 176.274 174.600 0.065 0.000 0.991 338 S CA 0.640 58.807 58.200 -0.055 0.000 0.957 338 S CB -0.362 62.747 63.200 -0.151 0.000 0.756 338 S HN 0.652 nan 8.310 nan 0.000 0.521 339 F N 1.092 121.062 119.950 0.032 0.000 2.365 339 F HA 0.036 4.563 4.527 -0.000 0.000 0.300 339 F C 0.649 176.265 175.800 -0.305 0.000 1.090 339 F CA 0.846 58.727 58.000 -0.198 0.000 1.408 339 F CB -0.183 38.584 39.000 -0.389 0.000 1.060 339 F HN 0.139 nan 8.300 nan 0.000 0.534 340 F N 0.297 120.259 119.950 0.020 0.000 2.730 340 F HA 0.194 4.721 4.527 0.000 0.000 0.295 340 F C 1.393 177.152 175.800 -0.069 0.000 1.143 340 F CA -0.533 57.417 58.000 -0.083 0.000 1.367 340 F CB -0.730 38.383 39.000 0.189 0.000 0.970 340 F HN -0.108 nan 8.300 nan 0.000 0.514 341 D N 0.188 120.609 120.400 0.034 0.000 2.162 341 D HA -0.145 4.495 4.640 0.000 0.000 0.203 341 D C 2.154 178.443 176.300 -0.018 0.000 0.967 341 D CA 0.869 54.881 54.000 0.020 0.000 0.840 341 D CB -0.124 40.674 40.800 -0.004 0.000 0.972 341 D HN 0.364 nan 8.370 nan 0.000 0.482 342 E N 0.438 120.591 120.200 -0.079 0.000 2.130 342 E HA -0.163 4.187 4.350 0.000 0.000 0.196 342 E C 1.927 178.487 176.600 -0.065 0.000 0.998 342 E CA 0.683 57.029 56.400 -0.091 0.000 0.806 342 E CB -0.013 29.598 29.700 -0.149 0.000 0.738 342 E HN 0.254 nan 8.360 nan 0.000 0.459 343 L N -0.335 120.847 121.223 -0.068 0.000 2.376 343 L HA -0.032 4.308 4.340 0.000 0.000 0.219 343 L C 2.010 178.943 176.870 0.105 0.000 1.133 343 L CA 0.514 55.311 54.840 -0.071 0.000 0.816 343 L CB -0.084 41.825 42.059 -0.250 0.000 0.933 343 L HN -0.053 nan 8.230 nan 0.000 0.449 344 R N -0.174 120.390 120.500 0.107 0.000 2.356 344 R HA 0.054 4.394 4.340 0.000 0.000 0.234 344 R C -0.313 176.045 176.300 0.097 0.000 0.929 344 R CA -0.063 56.110 56.100 0.123 0.000 1.084 344 R CB -0.171 30.162 30.300 0.055 0.000 1.105 344 R HN 0.087 nan 8.270 nan 0.000 0.515 345 D N -0.932 119.523 120.400 0.092 0.000 2.232 345 D HA 0.166 4.806 4.640 0.000 0.000 0.242 345 D C -1.687 174.633 176.300 0.033 0.000 1.093 345 D CA -2.365 51.664 54.000 0.048 0.000 0.845 345 D CB 1.676 42.472 40.800 -0.007 0.000 1.124 345 D HN -0.165 nan 8.370 nan 0.000 0.467 346 P HA -0.091 nan 4.420 nan 0.000 0.218 346 P C 0.583 177.764 177.300 -0.199 0.000 1.148 346 P CA 0.772 63.673 63.100 -0.331 0.000 0.822 346 P CB 0.252 31.784 31.700 -0.280 0.000 0.784 347 N N -0.637 117.998 118.700 -0.108 0.000 2.370 347 N HA 0.041 4.781 4.740 0.000 0.000 0.198 347 N C -0.246 175.221 175.510 -0.071 0.000 1.156 347 N CA 0.062 53.062 53.050 -0.083 0.000 0.839 347 N CB 0.188 38.637 38.487 -0.063 0.000 0.989 347 N HN 0.031 nan 8.380 nan 0.000 0.468 348 V N 1.701 121.574 119.914 -0.069 0.000 2.567 348 V HA 0.272 4.392 4.120 0.000 0.000 0.289 348 V C -0.081 175.969 176.094 -0.072 0.000 1.049 348 V CA -0.372 61.886 62.300 -0.069 0.000 0.969 348 V CB 1.444 33.228 31.823 -0.066 0.000 0.995 348 V HN 0.154 nan 8.190 nan 0.000 0.471 349 K N 6.040 126.392 120.400 -0.079 0.000 2.482 349 K HA 0.495 4.815 4.320 0.000 0.000 0.257 349 K C -1.350 175.196 176.600 -0.090 0.000 0.969 349 K CA -0.827 55.416 56.287 -0.072 0.000 0.842 349 K CB 1.815 34.281 32.500 -0.056 0.000 1.359 349 K HN 0.584 nan 8.250 nan 0.000 0.441 350 L N 2.327 123.509 121.223 -0.069 0.000 2.456 350 L HA 0.098 4.438 4.340 0.000 0.000 0.272 350 L C -1.423 175.411 176.870 -0.060 0.000 1.189 350 L CA -1.615 53.185 54.840 -0.066 0.000 0.846 350 L CB 0.453 42.515 42.059 0.005 0.000 1.111 350 L HN 0.534 nan 8.230 nan 0.000 0.475 351 P HA -0.213 nan 4.420 nan 0.000 0.218 351 P C 0.532 177.830 177.300 -0.003 0.000 1.154 351 P CA 1.454 64.518 63.100 -0.060 0.000 0.872 351 P CB -0.126 31.547 31.700 -0.044 0.000 0.790 352 N N -1.247 117.474 118.700 0.034 0.000 2.523 352 N HA 0.095 4.835 4.740 0.000 0.000 0.208 352 N C 1.161 176.679 175.510 0.014 0.000 1.313 352 N CA 0.857 53.927 53.050 0.033 0.000 0.853 352 N CB -1.144 37.376 38.487 0.054 0.000 1.090 352 N HN 0.240 nan 8.380 nan 0.000 0.463 353 G N -0.437 108.361 108.800 -0.003 0.000 2.363 353 G HA2 -0.380 3.580 3.960 0.000 0.000 0.238 353 G HA3 -0.380 3.580 3.960 0.000 0.000 0.238 353 G C 0.369 175.261 174.900 -0.013 0.000 1.062 353 G CA 0.160 45.254 45.100 -0.011 0.000 0.629 353 G HN 0.543 nan 8.290 nan 0.000 0.514 354 R N 1.161 121.659 120.500 -0.003 0.000 2.811 354 R HA 0.328 4.668 4.340 0.000 0.000 0.265 354 R C 0.102 176.392 176.300 -0.018 0.000 1.026 354 R CA 0.222 56.319 56.100 -0.005 0.000 1.142 354 R CB 0.249 30.554 30.300 0.009 0.000 1.027 354 R HN 0.330 nan 8.270 nan 0.000 0.465 355 D N 0.525 120.912 120.400 -0.021 0.000 2.329 355 D HA 0.040 4.680 4.640 0.000 0.000 0.246 355 D C -0.242 176.037 176.300 -0.036 0.000 1.111 355 D CA -0.140 53.840 54.000 -0.032 0.000 0.941 355 D CB 1.012 41.793 40.800 -0.031 0.000 1.169 355 D HN 0.499 nan 8.370 nan 0.000 0.441 356 T N 0.492 115.014 114.554 -0.054 0.000 2.903 356 T HA 0.308 4.658 4.350 0.000 0.000 0.314 356 T C -1.893 172.757 174.700 -0.084 0.000 1.078 356 T CA -1.136 60.919 62.100 -0.075 0.000 1.114 356 T CB 0.723 69.520 68.868 -0.118 0.000 0.987 356 T HN 0.274 nan 8.240 nan 0.000 0.548 357 P HA 0.340 nan 4.420 nan 0.000 0.286 357 P C -0.383 176.818 177.300 -0.165 0.000 1.293 357 P CA -0.698 62.348 63.100 -0.091 0.000 0.770 357 P CB 0.142 31.808 31.700 -0.056 0.000 1.206 358 A N 0.477 123.198 122.820 -0.165 0.000 2.561 358 A HA 0.124 4.444 4.320 0.000 0.000 0.251 358 A C 0.969 178.348 177.584 -0.341 0.000 1.062 358 A CA 0.345 52.242 52.037 -0.233 0.000 0.761 358 A CB -1.154 17.728 19.000 -0.197 0.000 0.986 358 A HN 0.533 nan 8.150 nan 0.000 0.510 359 L N 1.240 122.104 121.223 -0.598 0.000 2.948 359 L HA 0.237 4.577 4.340 0.000 0.000 0.259 359 L C 0.544 176.915 176.870 -0.830 0.000 1.136 359 L CA 0.363 54.748 54.840 -0.760 0.000 0.959 359 L CB 0.254 41.576 42.059 -1.228 0.000 1.370 359 L HN 0.804 nan 8.230 nan 0.000 0.552 360 F N -0.631 119.145 119.950 -0.290 0.000 2.746 360 F HA 0.169 4.697 4.527 0.000 0.000 0.320 360 F C 1.104 176.640 175.800 -0.441 0.000 1.097 360 F CA -0.735 57.029 58.000 -0.393 0.000 1.195 360 F CB 0.118 39.040 39.000 -0.129 0.000 1.056 360 F HN 0.072 nan 8.300 nan 0.000 0.562 361 N N 1.860 120.383 118.700 -0.294 0.000 3.105 361 N HA -0.087 4.653 4.740 0.000 0.000 0.309 361 N C -0.653 174.772 175.510 -0.141 0.000 1.291 361 N CA 0.004 52.955 53.050 -0.164 0.000 1.153 361 N CB -1.357 37.038 38.487 -0.154 0.000 1.447 361 N HN 0.163 nan 8.380 nan 0.000 0.555 362 F N 0.736 120.745 119.950 0.099 0.000 2.495 362 F HA 0.082 4.609 4.527 0.000 0.000 0.365 362 F C 1.814 177.670 175.800 0.093 0.000 1.090 362 F CA -0.615 57.450 58.000 0.108 0.000 1.235 362 F CB 0.555 39.624 39.000 0.115 0.000 1.119 362 F HN 0.083 nan 8.300 nan 0.000 0.562 363 T N -1.687 113.057 114.554 0.317 0.000 2.828 363 T HA 0.111 4.461 4.350 0.000 0.000 0.290 363 T C 1.361 176.175 174.700 0.189 0.000 1.019 363 T CA -0.164 62.069 62.100 0.222 0.000 1.031 363 T CB 1.346 70.356 68.868 0.236 0.000 1.001 363 T HN 0.738 nan 8.240 nan 0.000 0.531 364 T N -1.500 113.131 114.554 0.128 0.000 2.867 364 T HA -0.184 4.166 4.350 0.000 0.000 0.268 364 T C 1.885 176.619 174.700 0.056 0.000 1.057 364 T CA 1.320 63.468 62.100 0.079 0.000 1.136 364 T CB -0.527 68.376 68.868 0.058 0.000 0.874 364 T HN 0.659 nan 8.240 nan 0.000 0.466 365 Q N 1.661 121.510 119.800 0.082 0.000 2.084 365 Q HA -0.097 4.243 4.340 0.000 0.000 0.202 365 Q C 2.206 178.204 176.000 -0.003 0.000 0.978 365 Q CA 2.013 57.829 55.803 0.023 0.000 0.844 365 Q CB -0.522 28.274 28.738 0.098 0.000 0.898 365 Q HN 0.747 nan 8.270 nan 0.000 0.426 366 E N -0.795 119.484 120.200 0.132 0.000 2.150 366 E HA -0.041 4.309 4.350 0.000 0.000 0.193 366 E C 0.069 176.677 176.600 0.014 0.000 0.985 366 E CA 0.502 56.998 56.400 0.160 0.000 0.814 366 E CB 0.131 30.063 29.700 0.386 0.000 0.752 366 E HN 0.346 nan 8.360 nan 0.000 0.466 367 L N 0.952 122.169 121.223 -0.009 0.000 2.865 367 L HA 0.139 4.479 4.340 0.000 0.000 0.233 367 L C 0.888 177.720 176.870 -0.063 0.000 1.320 367 L CA -0.264 54.524 54.840 -0.087 0.000 1.225 367 L CB 0.594 42.603 42.059 -0.085 0.000 1.542 367 L HN 0.042 nan 8.230 nan 0.000 0.432 368 S N -3.287 112.370 115.700 -0.072 0.000 2.663 368 S HA -0.053 4.417 4.470 0.000 0.000 0.247 368 S C 1.907 176.466 174.600 -0.069 0.000 1.074 368 S CA 0.343 58.500 58.200 -0.071 0.000 0.955 368 S CB 0.151 63.293 63.200 -0.097 0.000 0.901 368 S HN 0.435 nan 8.310 nan 0.000 0.505 369 S N 2.200 117.857 115.700 -0.071 0.000 2.382 369 S HA -0.037 4.433 4.470 0.000 0.000 0.228 369 S C 0.658 175.233 174.600 -0.042 0.000 1.027 369 S CA 1.267 59.437 58.200 -0.049 0.000 0.991 369 S CB -0.741 62.440 63.200 -0.032 0.000 0.823 369 S HN 0.786 nan 8.310 nan 0.000 0.469 370 N N 0.362 119.030 118.700 -0.053 0.000 2.932 370 N HA 0.360 5.100 4.740 0.000 0.000 0.242 370 N C -2.934 172.539 175.510 -0.062 0.000 1.351 370 N CA -1.251 51.770 53.050 -0.049 0.000 0.785 370 N CB 1.237 39.699 38.487 -0.042 0.000 1.501 370 N HN -0.146 nan 8.380 nan 0.000 0.584 371 P HA 0.053 nan 4.420 nan 0.000 0.218 371 P C -1.823 175.447 177.300 -0.049 0.000 1.149 371 P CA 0.719 63.788 63.100 -0.052 0.000 0.817 371 P CB -0.621 31.058 31.700 -0.034 0.000 0.785 372 P HA 0.135 nan 4.420 nan 0.000 0.226 372 P C 0.012 177.287 177.300 -0.042 0.000 1.783 372 P CA 0.652 63.731 63.100 -0.035 0.000 0.980 372 P CB -0.551 31.134 31.700 -0.026 0.000 1.967 373 L N -0.340 120.848 121.223 -0.058 0.000 3.521 373 L HA 0.261 4.601 4.340 0.000 0.000 0.323 373 L C 1.780 178.607 176.870 -0.072 0.000 1.268 373 L CA 0.050 54.853 54.840 -0.062 0.000 1.064 373 L CB 0.297 42.313 42.059 -0.072 0.000 1.455 373 L HN -0.003 nan 8.230 nan 0.000 0.622 374 A N -0.015 122.766 122.820 -0.065 0.000 1.969 374 A HA -0.137 4.183 4.320 0.000 0.000 0.218 374 A C 2.089 179.663 177.584 -0.015 0.000 1.169 374 A CA 2.241 54.252 52.037 -0.044 0.000 0.635 374 A CB -0.434 18.555 19.000 -0.019 0.000 0.810 374 A HN 0.396 nan 8.150 nan 0.000 0.445 375 T N -0.216 114.323 114.554 -0.024 0.000 2.720 375 T HA -0.137 4.213 4.350 0.000 0.000 0.268 375 T C 1.640 176.323 174.700 -0.029 0.000 1.037 375 T CA 1.686 63.769 62.100 -0.028 0.000 1.144 375 T CB -0.249 68.602 68.868 -0.027 0.000 0.864 375 T HN 0.298 nan 8.240 nan 0.000 0.444 376 I N -0.025 120.537 120.570 -0.014 0.000 2.852 376 I HA 0.183 4.353 4.170 0.000 0.000 0.264 376 I C 1.995 178.143 176.117 0.052 0.000 1.179 376 I CA 0.500 61.803 61.300 0.005 0.000 1.480 376 I CB -0.162 37.844 38.000 0.009 0.000 1.111 376 I HN 0.178 nan 8.210 nan 0.000 0.441 377 L N -0.086 121.176 121.223 0.065 0.000 2.131 377 L HA 0.057 4.397 4.340 0.000 0.000 0.206 377 L C 0.480 177.556 176.870 0.344 0.000 1.087 377 L CA 0.835 55.800 54.840 0.210 0.000 0.767 377 L CB 0.015 42.056 42.059 -0.029 0.000 0.917 377 L HN 0.013 nan 8.230 nan 0.000 0.441 378 I N 1.261 121.916 120.570 0.141 0.000 2.359 378 I HA 0.246 4.416 4.170 0.000 0.000 0.284 378 I C -2.123 173.842 176.117 -0.254 0.000 1.018 378 I CA -2.008 59.283 61.300 -0.015 0.000 1.173 378 I CB 1.232 39.288 38.000 0.094 0.000 1.326 378 I HN -0.151 nan 8.210 nan 0.000 0.462 379 P HA 0.203 nan 4.420 nan 0.000 0.275 379 P C -2.242 174.753 177.300 -0.509 0.000 1.270 379 P CA -1.159 61.613 63.100 -0.547 0.000 0.791 379 P CB 0.087 31.305 31.700 -0.804 0.000 1.089 380 P HA -0.191 nan 4.420 nan 0.000 0.214 380 P C 1.413 178.592 177.300 -0.201 0.000 1.163 380 P CA 1.995 64.981 63.100 -0.189 0.000 0.889 380 P CB -0.852 30.811 31.700 -0.061 0.000 0.790 381 H N -1.979 117.024 119.070 -0.112 0.000 2.561 381 H HA 0.273 4.829 4.556 0.000 0.000 0.278 381 H C 1.472 176.779 175.328 -0.035 0.000 1.014 381 H CA 0.993 57.004 56.048 -0.063 0.000 1.211 381 H CB -0.797 28.938 29.762 -0.046 0.000 1.365 381 H HN 0.085 nan 8.280 nan 0.000 0.594 382 A N 1.481 124.138 122.820 -0.271 0.000 1.993 382 A HA 0.129 4.449 4.320 0.000 0.000 0.207 382 A C 1.582 179.145 177.584 -0.035 0.000 1.224 382 A CA -0.063 51.931 52.037 -0.073 0.000 0.749 382 A CB 0.017 18.976 19.000 -0.069 0.000 0.884 382 A HN 0.453 nan 8.150 nan 0.000 0.467 383 R N 0.000 120.449 120.500 -0.086 0.000 2.786 383 R HA 0.000 4.340 4.340 0.000 0.000 0.208 383 R CA 0.000 56.081 56.100 -0.033 0.000 0.921 383 R CB 0.000 30.273 30.300 -0.045 0.000 0.687 383 R HN 0.000 nan 8.270 nan 0.000 0.535