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 1ybq_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIDYTAAGFT LLQGAHLYAP EDRGICDVLV ANGKIIAVAS NIPSDIVPNC DATA SEQUENCE TVVDLSGQIL CPGFIDQHVH LIGGGGEAGP TTRTPEVALS RLTEAGVTSV DATA SEQUENCE VGLLGTDSIS RHPESLLAKT RALNEEGISA WMLTGAYHVP SRTITGSVEK DATA SEQUENCE DVAIIDRVIG VXCAISDHRS AAPDVYHLAN MAAESRVGGL LGGKPGVTVF DATA SEQUENCE HMGDSKKALQ PIYDLLENCD VPISKLLPTH VNRNVPLFEQ ALEFARKGGT DATA SEQUENCE IDITSSIDEP VAPAEGIARA VQAGIPLARV TLSSNGNGSQ PFFDDEGNLT DATA SEQUENCE HIGVAGFETL LETVQVLVKD YDFSISDALR PLTSSVAGFL NLTGKGEILP DATA SEQUENCE GNDADLLVMT PELRIEQVYA RGKLMVKDGK ACVKGTFET 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.303 176.300 0.005 0.000 1.140 1 M CA 0.000 55.321 55.300 0.034 0.000 0.988 1 M CB 0.000 32.628 32.600 0.046 0.000 1.302 2 I N 1.275 121.853 120.570 0.014 0.000 2.359 2 I HA 0.293 4.463 4.170 0.000 0.000 0.294 2 I C -0.710 175.211 176.117 -0.327 0.000 0.987 2 I CA -0.411 60.785 61.300 -0.174 0.000 1.225 2 I CB 1.452 39.301 38.000 -0.250 0.000 1.366 2 I HN 0.505 nan 8.210 nan 0.000 0.466 3 D N 5.671 125.848 120.400 -0.372 0.000 2.313 3 D HA 0.167 4.807 4.640 0.000 0.000 0.239 3 D C -0.525 175.536 176.300 -0.398 0.000 1.142 3 D CA 0.209 54.053 54.000 -0.259 0.000 0.847 3 D CB 0.482 41.211 40.800 -0.119 0.000 1.082 3 D HN 0.307 nan 8.370 nan 0.000 0.480 4 Y N 1.187 121.527 120.300 0.067 0.000 2.660 4 Y HA 0.096 4.646 4.550 0.000 0.000 0.254 4 Y C 2.133 178.069 175.900 0.061 0.000 1.176 4 Y CA -0.182 57.979 58.100 0.102 0.000 1.195 4 Y CB 0.448 39.038 38.460 0.216 0.000 1.190 4 Y HN 0.411 nan 8.280 nan 0.000 0.535 5 T N -3.218 111.413 114.554 0.128 0.000 3.035 5 T HA -0.071 4.279 4.350 0.000 0.000 0.268 5 T C 2.072 176.750 174.700 -0.036 0.000 1.109 5 T CA 0.893 63.025 62.100 0.053 0.000 1.119 5 T CB -0.084 68.809 68.868 0.042 0.000 0.900 5 T HN 0.324 nan 8.240 nan 0.000 0.503 6 A N 1.248 124.040 122.820 -0.046 0.000 2.125 6 A HA 0.428 4.748 4.320 0.000 0.000 0.219 6 A C 2.614 180.104 177.584 -0.156 0.000 1.156 6 A CA 1.277 53.267 52.037 -0.078 0.000 0.671 6 A CB -1.006 17.960 19.000 -0.057 0.000 0.794 6 A HN 0.719 nan 8.150 nan 0.000 0.459 7 A N -1.154 121.499 122.820 -0.278 0.000 2.016 7 A HA 0.383 4.703 4.320 0.000 0.000 0.217 7 A C 1.856 179.080 177.584 -0.600 0.000 1.162 7 A CA 1.155 52.827 52.037 -0.608 0.000 0.662 7 A CB -1.007 17.208 19.000 -1.307 0.000 0.812 7 A HN 1.846 nan 8.150 nan 0.000 0.450 8 G N -0.783 107.803 108.800 -0.357 0.000 2.338 8 G HA2 -0.267 3.693 3.960 0.000 0.000 0.296 8 G HA3 -0.267 3.693 3.960 0.000 0.000 0.296 8 G C -0.099 174.715 174.900 -0.144 0.000 1.040 8 G CA 0.095 45.090 45.100 -0.175 0.000 1.004 8 G HN 0.368 nan 8.290 nan 0.000 0.509 9 F N 0.525 120.487 119.950 0.020 0.000 2.538 9 F HA 0.439 4.966 4.527 0.000 0.000 0.371 9 F C 1.181 176.978 175.800 -0.005 0.000 1.087 9 F CA 0.521 58.522 58.000 0.002 0.000 1.250 9 F CB 1.150 40.147 39.000 -0.005 0.000 1.110 9 F HN 0.091 nan 8.300 nan 0.000 0.570 10 T N 4.977 119.652 114.554 0.202 0.000 2.991 10 T HA 0.422 4.772 4.350 0.000 0.000 0.303 10 T C -1.389 173.329 174.700 0.030 0.000 1.015 10 T CA -0.576 61.573 62.100 0.082 0.000 1.007 10 T CB 1.612 70.492 68.868 0.020 0.000 1.034 10 T HN 0.352 nan 8.240 nan 0.000 0.446 11 L N 4.494 125.721 121.223 0.007 0.000 2.316 11 L HA 0.619 4.959 4.340 0.000 0.000 0.280 11 L C -1.408 175.439 176.870 -0.037 0.000 1.006 11 L CA -0.598 54.230 54.840 -0.020 0.000 0.836 11 L CB 0.623 42.669 42.059 -0.022 0.000 1.221 11 L HN 0.616 nan 8.230 nan 0.000 0.418 12 L N 5.584 126.770 121.223 -0.062 0.000 2.259 12 L HA 0.501 4.841 4.340 0.000 0.000 0.288 12 L C 0.042 176.890 176.870 -0.037 0.000 1.051 12 L CA -0.161 54.638 54.840 -0.068 0.000 0.824 12 L CB 0.785 42.767 42.059 -0.128 0.000 1.206 12 L HN 0.628 nan 8.230 nan 0.000 0.429 13 Q N 1.446 121.235 119.800 -0.019 0.000 2.266 13 Q HA 0.461 4.801 4.340 0.000 0.000 0.261 13 Q C 0.909 176.909 176.000 -0.001 0.000 0.985 13 Q CA -0.039 55.756 55.803 -0.013 0.000 0.873 13 Q CB 2.168 30.900 28.738 -0.011 0.000 1.306 13 Q HN 0.833 nan 8.270 nan 0.000 0.447 14 G N 0.740 109.537 108.800 -0.005 0.000 2.189 14 G HA2 -0.322 3.638 3.960 0.000 0.000 0.267 14 G HA3 -0.322 3.638 3.960 0.000 0.000 0.267 14 G C 0.275 175.185 174.900 0.016 0.000 0.975 14 G CA 0.258 45.358 45.100 -0.000 0.000 0.644 14 G HN 0.811 nan 8.290 nan 0.000 0.537 15 A N -0.638 122.199 122.820 0.029 0.000 2.296 15 A HA 0.643 4.963 4.320 0.000 0.000 0.264 15 A C 0.195 177.829 177.584 0.083 0.000 1.097 15 A CA 0.338 52.417 52.037 0.070 0.000 0.811 15 A CB 0.329 19.379 19.000 0.083 0.000 1.072 15 A HN 0.970 nan 8.150 nan 0.000 0.495 16 H N 0.246 119.336 119.070 0.033 0.000 2.782 16 H HA 0.447 5.003 4.556 0.000 0.000 0.285 16 H C -0.667 174.646 175.328 -0.026 0.000 1.093 16 H CA -0.628 55.413 56.048 -0.011 0.000 1.410 16 H CB 0.437 30.228 29.762 0.049 0.000 1.439 16 H HN 0.532 nan 8.280 nan 0.000 0.469 17 L N 6.514 127.836 121.223 0.165 0.000 2.276 17 L HA 0.246 4.586 4.340 0.000 0.000 0.286 17 L C -1.606 175.186 176.870 -0.130 0.000 1.061 17 L CA -0.238 54.645 54.840 0.073 0.000 0.807 17 L CB 0.205 42.277 42.059 0.022 0.000 1.177 17 L HN 0.616 nan 8.230 nan 0.000 0.429 18 Y N 4.535 124.911 120.300 0.127 0.000 2.388 18 Y HA 0.522 5.072 4.550 0.000 0.000 0.328 18 Y C 0.755 176.701 175.900 0.076 0.000 0.963 18 Y CA -0.441 57.712 58.100 0.089 0.000 1.240 18 Y CB 1.799 40.290 38.460 0.052 0.000 1.118 18 Y HN 0.733 nan 8.280 nan 0.000 0.484 19 A N 4.262 127.183 122.820 0.168 0.000 2.275 19 A HA 0.178 4.498 4.320 0.000 0.000 0.212 19 A C -1.211 176.444 177.584 0.118 0.000 1.201 19 A CA -0.241 51.868 52.037 0.121 0.000 0.843 19 A CB -0.694 18.349 19.000 0.072 0.000 0.873 19 A HN 0.489 nan 8.150 nan 0.000 0.492 20 P HA -0.032 nan 4.420 nan 0.000 0.226 20 P C -0.095 177.336 177.300 0.218 0.000 1.153 20 P CA 0.604 63.819 63.100 0.192 0.000 0.777 20 P CB -0.049 31.747 31.700 0.161 0.000 0.794 21 E N 1.025 121.310 120.200 0.142 0.000 2.442 21 E HA 0.036 4.387 4.350 0.000 0.000 0.262 21 E C 0.326 176.980 176.600 0.091 0.000 1.004 21 E CA 0.141 56.611 56.400 0.117 0.000 0.928 21 E CB -0.381 29.359 29.700 0.067 0.000 0.937 21 E HN 0.011 nan 8.360 nan 0.000 0.446 22 D N 1.930 122.378 120.400 0.081 0.000 2.412 22 D HA -0.041 4.599 4.640 0.000 0.000 0.257 22 D C -0.058 176.197 176.300 -0.076 0.000 1.217 22 D CA 0.291 54.247 54.000 -0.072 0.000 0.897 22 D CB 0.415 41.238 40.800 0.038 0.000 1.132 22 D HN 0.319 nan 8.370 nan 0.000 0.493 23 R N 2.710 123.128 120.500 -0.137 0.000 2.577 23 R HA 0.293 4.633 4.340 0.000 0.000 0.344 23 R C 1.240 177.431 176.300 -0.182 0.000 1.037 23 R CA -0.005 56.031 56.100 -0.108 0.000 1.102 23 R CB 0.502 30.760 30.300 -0.070 0.000 1.313 23 R HN 0.679 nan 8.270 nan 0.000 0.561 24 G N 2.097 110.709 108.800 -0.314 0.000 2.578 24 G HA2 -0.303 3.657 3.960 0.000 0.000 0.275 24 G HA3 -0.303 3.657 3.960 0.000 0.000 0.275 24 G C 0.014 174.578 174.900 -0.560 0.000 1.271 24 G CA -0.507 44.235 45.100 -0.597 0.000 0.941 24 G HN 0.142 nan 8.290 nan 0.000 0.564 25 I N 0.577 120.909 120.570 -0.396 0.000 2.533 25 I HA 0.455 4.625 4.170 0.000 0.000 0.284 25 I C 0.881 176.917 176.117 -0.136 0.000 1.109 25 I CA 0.121 61.287 61.300 -0.223 0.000 1.412 25 I CB -0.084 37.826 38.000 -0.151 0.000 1.396 25 I HN 0.849 nan 8.210 nan 0.000 0.543 26 C N 6.810 126.056 119.300 -0.090 0.000 3.181 26 C HA 0.421 4.881 4.460 0.000 0.000 0.362 26 C C -0.821 174.146 174.990 -0.039 0.000 1.125 26 C CA -0.661 58.319 59.018 -0.063 0.000 1.265 26 C CB 1.669 29.367 27.740 -0.069 0.000 1.632 26 C HN 0.820 nan 8.230 nan 0.000 0.525 27 D N 2.051 122.431 120.400 -0.035 0.000 2.387 27 D HA 0.675 5.315 4.640 0.000 0.000 0.255 27 D C -0.688 175.595 176.300 -0.028 0.000 1.081 27 D CA -0.140 53.842 54.000 -0.030 0.000 0.994 27 D CB 1.755 42.537 40.800 -0.031 0.000 1.127 27 D HN 0.409 nan 8.370 nan 0.000 0.513 28 V N 1.160 121.054 119.914 -0.033 0.000 2.686 28 V HA 0.297 4.417 4.120 0.000 0.000 0.306 28 V C -0.864 175.209 176.094 -0.036 0.000 1.065 28 V CA -0.850 61.430 62.300 -0.034 0.000 0.894 28 V CB 2.083 33.881 31.823 -0.041 0.000 1.004 28 V HN 0.303 nan 8.190 nan 0.000 0.424 29 L N 5.878 127.090 121.223 -0.019 0.000 2.329 29 L HA 0.867 5.207 4.340 0.000 0.000 0.279 29 L C -0.697 176.185 176.870 0.021 0.000 1.014 29 L CA -0.065 54.774 54.840 -0.002 0.000 0.814 29 L CB 1.923 43.981 42.059 -0.001 0.000 1.257 29 L HN 0.458 nan 8.230 nan 0.000 0.424 30 V N 3.864 123.804 119.914 0.043 0.000 2.680 30 V HA 0.976 5.096 4.120 0.000 0.000 0.309 30 V C -0.384 175.784 176.094 0.123 0.000 1.052 30 V CA -0.262 62.068 62.300 0.050 0.000 0.908 30 V CB 1.563 33.379 31.823 -0.012 0.000 1.001 30 V HN 1.023 nan 8.190 nan 0.000 0.431 31 A N 2.689 125.555 122.820 0.078 0.000 2.488 31 A HA 0.699 5.019 4.320 0.000 0.000 0.298 31 A C -0.016 177.537 177.584 -0.052 0.000 1.044 31 A CA -0.582 51.454 52.037 -0.002 0.000 0.693 31 A CB 0.765 19.830 19.000 0.109 0.000 1.272 31 A HN 1.083 nan 8.150 nan 0.000 0.402 32 N N 0.941 119.566 118.700 -0.126 0.000 2.716 32 N HA -0.194 4.546 4.740 0.000 0.000 0.250 32 N C 1.000 176.490 175.510 -0.035 0.000 1.033 32 N CA 1.916 54.916 53.050 -0.085 0.000 0.727 32 N CB -0.818 37.626 38.487 -0.073 0.000 0.950 32 N HN 2.288 nan 8.380 nan 0.000 0.541 33 G N -1.774 107.014 108.800 -0.020 0.000 2.189 33 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 33 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 33 G C -0.029 174.879 174.900 0.013 0.000 0.975 33 G CA 0.857 45.959 45.100 0.004 0.000 0.644 33 G HN 0.397 nan 8.290 nan 0.000 0.537 34 K N -0.105 120.302 120.400 0.011 0.000 2.267 34 K HA 0.609 4.929 4.320 0.000 0.000 0.246 34 K C 0.249 176.861 176.600 0.021 0.000 0.954 34 K CA -1.050 55.249 56.287 0.020 0.000 0.824 34 K CB 2.032 34.546 32.500 0.022 0.000 1.167 34 K HN 0.180 nan 8.250 nan 0.000 0.431 35 I N 3.662 124.245 120.570 0.021 0.000 2.452 35 I HA 0.056 4.226 4.170 0.000 0.000 0.287 35 I C 1.611 177.743 176.117 0.025 0.000 1.079 35 I CA 0.105 61.416 61.300 0.017 0.000 1.387 35 I CB 0.296 38.306 38.000 0.016 0.000 1.404 35 I HN 0.618 nan 8.210 nan 0.000 0.522 36 I N 3.410 123.999 120.570 0.032 0.000 4.070 36 I HA 0.581 4.751 4.170 0.000 0.000 0.328 36 I C 0.559 176.689 176.117 0.022 0.000 1.298 36 I CA -0.020 61.301 61.300 0.036 0.000 1.173 36 I CB 0.550 38.588 38.000 0.062 0.000 1.051 36 I HN 0.490 nan 8.210 nan 0.000 0.409 37 A N 0.743 123.570 122.820 0.012 0.000 2.555 37 A HA 0.714 5.034 4.320 0.000 0.000 0.297 37 A C -1.338 176.242 177.584 -0.006 0.000 1.060 37 A CA -0.391 51.646 52.037 0.000 0.000 0.710 37 A CB 1.721 20.716 19.000 -0.008 0.000 1.282 37 A HN -0.024 nan 8.150 nan 0.000 0.399 38 V N 1.173 121.082 119.914 -0.008 0.000 2.398 38 V HA 0.808 4.929 4.120 0.000 0.000 0.282 38 V C 0.105 176.189 176.094 -0.017 0.000 1.014 38 V CA 0.376 62.669 62.300 -0.012 0.000 0.838 38 V CB 0.791 32.611 31.823 -0.005 0.000 1.018 38 V HN 1.968 nan 8.190 nan 0.000 0.432 39 A N 3.153 125.959 122.820 -0.024 0.000 2.605 39 A HA 0.816 5.136 4.320 0.000 0.000 0.294 39 A C -0.246 177.317 177.584 -0.035 0.000 1.062 39 A CA -0.504 51.516 52.037 -0.029 0.000 0.682 39 A CB 1.580 20.564 19.000 -0.027 0.000 1.278 39 A HN 0.897 nan 8.150 nan 0.000 0.410 40 S N 2.257 117.933 115.700 -0.039 0.000 2.549 40 S HA 0.388 4.858 4.470 0.000 0.000 0.283 40 S C 0.174 174.752 174.600 -0.038 0.000 1.320 40 S CA -0.021 58.153 58.200 -0.044 0.000 1.058 40 S CB -0.035 63.135 63.200 -0.050 0.000 0.882 40 S HN 1.248 nan 8.310 nan 0.000 0.498 41 N N 0.132 118.810 118.700 -0.036 0.000 2.681 41 N HA -0.156 4.584 4.740 0.000 0.000 0.259 41 N C -0.809 174.680 175.510 -0.035 0.000 1.066 41 N CA 0.500 53.530 53.050 -0.034 0.000 0.717 41 N CB -1.674 36.794 38.487 -0.031 0.000 0.885 41 N HN 0.737 nan 8.380 nan 0.000 0.547 42 I N 0.695 121.243 120.570 -0.036 0.000 2.581 42 I HA 0.213 4.383 4.170 0.000 0.000 0.288 42 I C -1.616 174.474 176.117 -0.045 0.000 1.047 42 I CA -1.830 59.444 61.300 -0.042 0.000 1.374 42 I CB 0.639 38.613 38.000 -0.043 0.000 1.423 42 I HN -0.142 nan 8.210 nan 0.000 0.549 43 P HA 0.063 nan 4.420 nan 0.000 0.271 43 P C 0.364 177.625 177.300 -0.065 0.000 1.233 43 P CA -0.114 62.953 63.100 -0.056 0.000 0.764 43 P CB 0.617 32.280 31.700 -0.062 0.000 0.825 44 S N 1.226 116.894 115.700 -0.053 0.000 2.528 44 S HA -0.156 4.314 4.470 0.000 0.000 0.244 44 S C 0.857 175.415 174.600 -0.070 0.000 0.982 44 S CA 1.077 59.245 58.200 -0.052 0.000 0.953 44 S CB -0.620 62.559 63.200 -0.035 0.000 0.754 44 S HN 0.576 nan 8.310 nan 0.000 0.529 45 D N -0.538 119.812 120.400 -0.084 0.000 2.540 45 D HA 0.170 4.811 4.640 0.000 0.000 0.229 45 D C 1.071 177.283 176.300 -0.145 0.000 1.250 45 D CA -0.550 53.387 54.000 -0.105 0.000 0.817 45 D CB -0.575 40.177 40.800 -0.079 0.000 1.060 45 D HN 0.255 nan 8.370 nan 0.000 0.508 46 I N 1.594 122.074 120.570 -0.150 0.000 2.399 46 I HA -0.133 4.037 4.170 0.000 0.000 0.254 46 I C 0.378 176.338 176.117 -0.262 0.000 1.146 46 I CA 0.848 62.046 61.300 -0.171 0.000 1.412 46 I CB -0.086 37.828 38.000 -0.143 0.000 1.076 46 I HN 0.133 nan 8.210 nan 0.000 0.432 47 V N -3.128 116.568 119.914 -0.363 0.000 3.049 47 V HA 0.648 4.768 4.120 0.000 0.000 0.309 47 V C -2.765 173.026 176.094 -0.506 0.000 1.148 47 V CA -1.779 60.164 62.300 -0.596 0.000 0.990 47 V CB 1.209 32.347 31.823 -1.142 0.000 1.039 47 V HN -0.098 nan 8.190 nan 0.000 0.430 48 P HA 0.237 nan 4.420 nan 0.000 0.272 48 P C -0.148 177.124 177.300 -0.048 0.000 1.230 48 P CA 0.121 63.025 63.100 -0.326 0.000 0.788 48 P CB -0.114 31.176 31.700 -0.682 0.000 0.949 49 N N -2.332 116.408 118.700 0.068 0.000 2.698 49 N HA -0.199 4.541 4.740 0.000 0.000 0.258 49 N C -0.187 175.435 175.510 0.185 0.000 0.978 49 N CA -0.038 53.107 53.050 0.158 0.000 0.777 49 N CB -1.445 37.188 38.487 0.244 0.000 0.907 49 N HN 0.422 nan 8.380 nan 0.000 0.543 50 C N 0.910 120.263 119.300 0.088 0.000 2.388 50 C HA 0.352 4.812 4.460 0.000 0.000 0.362 50 C C 0.885 175.920 174.990 0.075 0.000 1.266 50 C CA -0.134 58.940 59.018 0.095 0.000 2.028 50 C CB 0.615 28.347 27.740 -0.013 0.000 2.440 50 C HN 0.393 nan 8.230 nan 0.000 0.547 51 T N 5.165 119.774 114.554 0.091 0.000 2.733 51 T HA 0.432 4.782 4.350 0.000 0.000 0.294 51 T C -0.363 174.364 174.700 0.045 0.000 0.956 51 T CA -0.166 61.974 62.100 0.066 0.000 0.987 51 T CB 0.736 69.649 68.868 0.076 0.000 0.920 51 T HN 0.556 nan 8.240 nan 0.000 0.470 52 V N 4.799 124.732 119.914 0.031 0.000 2.435 52 V HA 0.501 4.621 4.120 0.000 0.000 0.290 52 V C -0.072 176.036 176.094 0.024 0.000 1.030 52 V CA -0.732 61.578 62.300 0.016 0.000 0.881 52 V CB 1.714 33.540 31.823 0.005 0.000 0.983 52 V HN 0.627 nan 8.190 nan 0.000 0.445 53 V N 3.216 123.140 119.914 0.017 0.000 2.444 53 V HA 0.348 4.469 4.120 0.000 0.000 0.294 53 V C -0.430 175.679 176.094 0.025 0.000 1.022 53 V CA -0.607 61.713 62.300 0.033 0.000 0.850 53 V CB 1.899 33.755 31.823 0.055 0.000 0.992 53 V HN 0.937 nan 8.190 nan 0.000 0.426 54 D N 4.631 125.049 120.400 0.031 0.000 2.365 54 D HA 0.265 4.905 4.640 0.000 0.000 0.237 54 D C 0.446 176.768 176.300 0.036 0.000 1.190 54 D CA 0.060 54.076 54.000 0.027 0.000 0.867 54 D CB 0.858 41.672 40.800 0.023 0.000 1.050 54 D HN 0.479 nan 8.370 nan 0.000 0.491 55 L N 2.808 124.051 121.223 0.034 0.000 2.818 55 L HA 0.128 4.468 4.340 0.000 0.000 0.243 55 L C 0.850 177.748 176.870 0.047 0.000 1.185 55 L CA -0.397 54.471 54.840 0.047 0.000 0.988 55 L CB -0.250 41.837 42.059 0.048 0.000 1.292 55 L HN 0.337 nan 8.230 nan 0.000 0.519 56 S N -0.029 115.693 115.700 0.036 0.000 2.552 56 S HA 0.272 4.743 4.470 0.000 0.000 0.289 56 S C 1.382 176.010 174.600 0.046 0.000 1.304 56 S CA 0.478 58.699 58.200 0.035 0.000 1.063 56 S CB 1.110 64.324 63.200 0.024 0.000 0.848 56 S HN 0.610 nan 8.310 nan 0.000 0.499 57 G N 2.079 110.912 108.800 0.056 0.000 2.225 57 G HA2 -0.207 3.753 3.960 0.000 0.000 0.254 57 G HA3 -0.207 3.753 3.960 0.000 0.000 0.254 57 G C 0.172 175.120 174.900 0.080 0.000 0.988 57 G CA 0.429 45.568 45.100 0.065 0.000 0.625 57 G HN 0.814 nan 8.290 nan 0.000 0.527 58 Q N -0.411 119.440 119.800 0.086 0.000 2.199 58 Q HA 0.786 5.126 4.340 0.000 0.000 0.205 58 Q C 0.183 176.265 176.000 0.135 0.000 1.001 58 Q CA -0.479 55.381 55.803 0.095 0.000 1.019 58 Q CB 1.314 30.102 28.738 0.084 0.000 1.132 58 Q HN 0.438 nan 8.270 nan 0.000 0.530 59 I N 0.854 121.504 120.570 0.134 0.000 2.545 59 I HA 0.314 4.484 4.170 0.000 0.000 0.292 59 I C -1.225 174.988 176.117 0.161 0.000 1.040 59 I CA -0.849 60.564 61.300 0.188 0.000 1.068 59 I CB 2.091 40.180 38.000 0.149 0.000 1.251 59 I HN 0.280 nan 8.210 nan 0.000 0.424 60 L N 7.800 129.143 121.223 0.201 0.000 2.362 60 L HA 0.772 5.112 4.340 0.000 0.000 0.275 60 L C -0.677 176.298 176.870 0.176 0.000 0.998 60 L CA -0.072 54.854 54.840 0.145 0.000 0.820 60 L CB 1.349 43.468 42.059 0.100 0.000 1.270 60 L HN 0.877 nan 8.230 nan 0.000 0.415 61 C N 2.275 121.646 119.300 0.118 0.000 3.332 61 C HA 0.828 5.289 4.460 0.000 0.000 0.329 61 C C -2.776 172.253 174.990 0.066 0.000 1.434 61 C CA -1.905 57.186 59.018 0.121 0.000 1.314 61 C CB 1.582 29.401 27.740 0.133 0.000 1.664 61 C HN 0.665 nan 8.230 nan 0.000 0.457 62 P HA 0.368 nan 4.420 nan 0.000 0.271 62 P C 0.334 177.642 177.300 0.014 0.000 1.218 62 P CA 0.854 63.996 63.100 0.070 0.000 0.780 62 P CB 0.236 32.002 31.700 0.109 0.000 0.901 63 G N 1.743 110.544 108.800 0.002 0.000 2.544 63 G HA2 0.271 4.231 3.960 0.000 0.000 0.242 63 G HA3 0.271 4.231 3.960 0.000 0.000 0.242 63 G C -0.593 174.339 174.900 0.053 0.000 1.247 63 G CA -0.291 44.761 45.100 -0.080 0.000 0.840 63 G HN 0.219 nan 8.290 nan 0.000 0.578 64 F N -0.347 119.644 119.950 0.068 0.000 2.410 64 F HA 0.399 4.927 4.527 0.000 0.000 0.334 64 F C 0.890 176.740 175.800 0.083 0.000 1.134 64 F CA -0.970 57.073 58.000 0.071 0.000 1.227 64 F CB 0.854 39.895 39.000 0.068 0.000 1.194 64 F HN 0.120 nan 8.300 nan 0.000 0.571 65 I N 2.199 122.955 120.570 0.310 0.000 2.382 65 I HA 0.195 4.365 4.170 0.000 0.000 0.285 65 I C -0.762 175.467 176.117 0.187 0.000 1.007 65 I CA -0.538 60.893 61.300 0.219 0.000 1.142 65 I CB 1.316 39.420 38.000 0.173 0.000 1.289 65 I HN 0.345 nan 8.210 nan 0.000 0.453 66 D N 5.888 126.406 120.400 0.196 0.000 2.427 66 D HA 0.137 4.777 4.640 0.000 0.000 0.226 66 D C 0.720 177.134 176.300 0.190 0.000 1.076 66 D CA -0.392 53.724 54.000 0.192 0.000 0.849 66 D CB 1.233 42.177 40.800 0.240 0.000 1.052 66 D HN 0.608 nan 8.370 nan 0.000 0.515 67 Q N 2.084 121.984 119.800 0.166 0.000 2.403 67 Q HA -0.006 4.334 4.340 0.000 0.000 0.203 67 Q C -0.225 175.861 176.000 0.143 0.000 0.932 67 Q CA 0.429 56.320 55.803 0.146 0.000 0.945 67 Q CB 0.063 28.876 28.738 0.125 0.000 1.045 67 Q HN 0.432 nan 8.270 nan 0.000 0.511 68 H N 0.034 119.156 119.070 0.086 0.000 2.607 68 H HA 0.483 5.039 4.556 0.000 0.000 0.248 68 H C -1.817 173.563 175.328 0.086 0.000 1.355 68 H CA -0.528 55.554 56.048 0.057 0.000 1.524 68 H CB 0.876 30.672 29.762 0.057 0.000 1.563 68 H HN 0.023 nan 8.280 nan 0.000 0.509 69 V N 3.500 123.481 119.914 0.111 0.000 2.638 69 V HA 0.126 4.246 4.120 0.000 0.000 0.306 69 V C -0.046 176.070 176.094 0.036 0.000 1.052 69 V CA -0.894 61.529 62.300 0.205 0.000 0.885 69 V CB 1.823 33.831 31.823 0.308 0.000 0.999 69 V HN 0.751 nan 8.190 nan 0.000 0.424 70 H N 5.781 124.959 119.070 0.180 0.000 2.855 70 H HA 0.257 4.813 4.556 0.000 0.000 0.238 70 H C 1.175 176.573 175.328 0.117 0.000 1.847 70 H CA -0.081 56.036 56.048 0.115 0.000 1.368 70 H CB 0.484 30.298 29.762 0.087 0.000 1.758 70 H HN 0.554 nan 8.280 nan 0.000 0.546 71 L N 1.352 122.669 121.223 0.156 0.000 2.051 71 L HA -0.254 4.086 4.340 0.000 0.000 0.214 71 L C 2.169 179.112 176.870 0.122 0.000 1.076 71 L CA 1.728 56.650 54.840 0.136 0.000 0.758 71 L CB -0.271 41.837 42.059 0.081 0.000 0.890 71 L HN 0.539 nan 8.230 nan 0.000 0.433 72 I N -3.254 117.383 120.570 0.111 0.000 3.883 72 I HA 0.474 4.644 4.170 0.000 0.000 0.326 72 I C 0.840 177.010 176.117 0.089 0.000 1.283 72 I CA 0.172 61.526 61.300 0.090 0.000 1.161 72 I CB -0.126 37.919 38.000 0.074 0.000 1.012 72 I HN 0.157 nan 8.210 nan 0.000 0.421 73 G N 0.141 109.011 108.800 0.116 0.000 2.497 73 G HA2 0.308 4.268 3.960 0.000 0.000 0.686 73 G HA3 0.308 4.268 3.960 0.000 0.000 0.686 73 G C -0.563 174.373 174.900 0.061 0.000 1.288 73 G CA -0.618 44.529 45.100 0.078 0.000 0.899 73 G HN 0.665 nan 8.290 nan 0.000 0.608 74 G N -1.490 107.284 108.800 -0.043 0.000 3.100 74 G HA2 1.012 4.972 3.960 0.000 0.000 0.174 74 G HA3 1.012 4.972 3.960 0.000 0.000 0.174 74 G C 1.185 175.986 174.900 -0.165 0.000 1.136 74 G CA 1.354 46.353 45.100 -0.168 0.000 0.881 74 G HN 2.761 nan 8.290 nan 0.000 0.616 75 G N -1.146 107.516 108.800 -0.229 0.000 2.575 75 G HA2 0.340 4.300 3.960 0.000 0.000 0.267 75 G HA3 0.340 4.300 3.960 0.000 0.000 0.267 75 G C 1.474 176.295 174.900 -0.132 0.000 1.264 75 G CA 1.699 46.699 45.100 -0.166 0.000 0.935 75 G HN 2.691 nan 8.290 nan 0.000 0.568 76 G N -2.186 106.558 108.800 -0.093 0.000 2.176 76 G HA2 -0.131 3.829 3.960 0.000 0.000 0.232 76 G HA3 -0.131 3.829 3.960 0.000 0.000 0.232 76 G C 0.700 175.574 174.900 -0.044 0.000 0.986 76 G CA 1.085 46.144 45.100 -0.068 0.000 0.643 76 G HN 1.314 nan 8.290 nan 0.000 0.522 77 E N 0.122 120.305 120.200 -0.029 0.000 2.401 77 E HA 0.353 4.703 4.350 0.000 0.000 0.199 77 E C 1.912 178.536 176.600 0.039 0.000 1.023 77 E CA 1.235 57.665 56.400 0.050 0.000 0.859 77 E CB 0.041 29.832 29.700 0.152 0.000 0.780 77 E HN 1.002 nan 8.360 nan 0.000 0.523 78 A N 0.076 122.886 122.820 -0.017 0.000 2.812 78 A HA 0.624 4.945 4.320 0.000 0.000 0.294 78 A C 0.473 178.042 177.584 -0.025 0.000 1.014 78 A CA 0.049 52.069 52.037 -0.029 0.000 1.024 78 A CB -0.284 18.675 19.000 -0.069 0.000 1.162 78 A HN 0.165 nan 8.150 nan 0.000 0.511 79 G N 0.236 109.027 108.800 -0.016 0.000 2.712 79 G HA2 -0.073 3.887 3.960 0.000 0.000 0.683 79 G HA3 -0.073 3.887 3.960 0.000 0.000 0.683 79 G C -1.672 173.213 174.900 -0.026 0.000 1.320 79 G CA -0.285 44.804 45.100 -0.018 0.000 0.847 79 G HN 0.085 nan 8.290 nan 0.000 0.553 80 P HA -0.124 nan 4.420 nan 0.000 0.217 80 P C 2.110 179.396 177.300 -0.024 0.000 1.148 80 P CA 2.898 65.985 63.100 -0.022 0.000 0.828 80 P CB -0.271 31.420 31.700 -0.016 0.000 0.783 81 T N -3.896 110.643 114.554 -0.024 0.000 3.035 81 T HA -0.070 4.280 4.350 0.000 0.000 0.268 81 T C 1.344 176.024 174.700 -0.034 0.000 1.109 81 T CA 1.523 63.607 62.100 -0.025 0.000 1.119 81 T CB -1.527 67.326 68.868 -0.024 0.000 0.900 81 T HN 0.226 nan 8.240 nan 0.000 0.503 82 T N -0.699 113.829 114.554 -0.042 0.000 3.235 82 T HA 0.323 4.673 4.350 0.000 0.000 0.251 82 T C 0.511 175.176 174.700 -0.059 0.000 1.060 82 T CA -0.744 61.323 62.100 -0.055 0.000 0.949 82 T CB -0.445 68.382 68.868 -0.069 0.000 1.020 82 T HN 0.314 nan 8.240 nan 0.000 0.564 83 R N 3.102 123.574 120.500 -0.047 0.000 2.296 83 R HA 0.333 4.674 4.340 0.000 0.000 0.323 83 R C 0.757 177.034 176.300 -0.038 0.000 1.067 83 R CA -0.205 55.867 56.100 -0.047 0.000 0.946 83 R CB 0.540 30.820 30.300 -0.033 0.000 0.991 83 R HN 0.507 nan 8.270 nan 0.000 0.448 84 T N 1.417 115.942 114.554 -0.047 0.000 2.860 84 T HA 0.312 4.663 4.350 0.000 0.000 0.299 84 T C -2.003 172.697 174.700 0.001 0.000 1.045 84 T CA -1.595 60.487 62.100 -0.029 0.000 1.071 84 T CB 0.975 69.814 68.868 -0.048 0.000 0.985 84 T HN 0.252 nan 8.240 nan 0.000 0.537 85 P HA 0.259 nan 4.420 nan 0.000 0.276 85 P C -0.093 177.247 177.300 0.066 0.000 1.252 85 P CA -0.744 62.378 63.100 0.038 0.000 0.802 85 P CB 0.352 32.076 31.700 0.039 0.000 1.035 86 E N -0.365 119.878 120.200 0.071 0.000 2.392 86 E HA 0.237 4.588 4.350 0.000 0.000 0.256 86 E C -0.624 176.045 176.600 0.115 0.000 1.145 86 E CA -0.865 55.590 56.400 0.092 0.000 0.929 86 E CB 0.166 29.914 29.700 0.079 0.000 0.998 86 E HN 0.037 nan 8.360 nan 0.000 0.442 87 V N 1.067 121.064 119.914 0.137 0.000 2.614 87 V HA 0.363 4.483 4.120 0.000 0.000 0.291 87 V C 0.352 176.501 176.094 0.092 0.000 1.049 87 V CA -0.124 62.272 62.300 0.160 0.000 1.038 87 V CB 0.856 32.804 31.823 0.209 0.000 0.980 87 V HN 0.800 nan 8.190 nan 0.000 0.481 88 A N 3.721 126.590 122.820 0.082 0.000 2.306 88 A HA 0.595 4.915 4.320 0.000 0.000 0.314 88 A C 0.708 178.287 177.584 -0.010 0.000 1.164 88 A CA -0.535 51.528 52.037 0.043 0.000 0.822 88 A CB 0.825 19.858 19.000 0.054 0.000 1.130 88 A HN 0.869 nan 8.150 nan 0.000 0.496 89 L N 3.259 124.467 121.223 -0.025 0.000 1.978 89 L HA -0.231 4.109 4.340 0.000 0.000 0.218 89 L C 2.707 179.533 176.870 -0.073 0.000 1.075 89 L CA 3.366 58.171 54.840 -0.058 0.000 0.767 89 L CB -0.805 41.222 42.059 -0.054 0.000 0.890 89 L HN 0.909 nan 8.230 nan 0.000 0.434 90 S N -0.872 114.801 115.700 -0.046 0.000 2.402 90 S HA -0.256 4.214 4.470 0.000 0.000 0.233 90 S C 2.118 176.694 174.600 -0.040 0.000 1.030 90 S CA 1.288 59.464 58.200 -0.040 0.000 1.003 90 S CB -0.756 62.432 63.200 -0.019 0.000 0.813 90 S HN 0.580 nan 8.310 nan 0.000 0.477 91 R N 0.393 120.870 120.500 -0.037 0.000 2.148 91 R HA 0.192 4.533 4.340 0.000 0.000 0.223 91 R C 2.228 178.420 176.300 -0.181 0.000 1.088 91 R CA 1.132 57.221 56.100 -0.018 0.000 0.985 91 R CB -0.444 29.910 30.300 0.089 0.000 0.880 91 R HN 0.464 nan 8.270 nan 0.000 0.451 92 L N -0.250 120.788 121.223 -0.309 0.000 2.034 92 L HA -0.120 4.220 4.340 0.000 0.000 0.203 92 L C 2.755 179.516 176.870 -0.183 0.000 1.074 92 L CA 1.673 56.263 54.840 -0.416 0.000 0.748 92 L CB -0.886 40.956 42.059 -0.362 0.000 0.905 92 L HN 0.270 nan 8.230 nan 0.000 0.439 93 T N -2.473 112.005 114.554 -0.126 0.000 2.684 93 T HA -0.249 4.101 4.350 0.000 0.000 0.267 93 T C 1.584 176.244 174.700 -0.066 0.000 1.036 93 T CA 1.536 63.584 62.100 -0.088 0.000 1.148 93 T CB -0.548 68.269 68.868 -0.085 0.000 0.863 93 T HN 0.343 nan 8.240 nan 0.000 0.436 94 E N 1.602 121.773 120.200 -0.049 0.000 2.265 94 E HA 0.040 4.390 4.350 0.000 0.000 0.196 94 E C 2.119 178.735 176.600 0.025 0.000 0.996 94 E CA 0.831 57.222 56.400 -0.014 0.000 0.832 94 E CB -0.243 29.460 29.700 0.005 0.000 0.756 94 E HN 0.749 nan 8.360 nan 0.000 0.491 95 A N -0.099 122.744 122.820 0.039 0.000 2.308 95 A HA 0.362 4.682 4.320 0.000 0.000 0.217 95 A C 1.580 179.279 177.584 0.193 0.000 1.216 95 A CA 0.614 52.736 52.037 0.142 0.000 0.864 95 A CB 0.090 19.225 19.000 0.225 0.000 0.902 95 A HN 0.290 nan 8.150 nan 0.000 0.499 96 G N -1.489 107.329 108.800 0.031 0.000 2.175 96 G HA2 -0.198 3.762 3.960 0.000 0.000 0.244 96 G HA3 -0.198 3.762 3.960 0.000 0.000 0.244 96 G C 0.133 174.963 174.900 -0.117 0.000 0.982 96 G CA 0.070 45.066 45.100 -0.173 0.000 0.641 96 G HN 0.787 nan 8.290 nan 0.000 0.527 97 V N 2.123 122.075 119.914 0.063 0.000 2.408 97 V HA 0.509 4.629 4.120 0.000 0.000 0.267 97 V C 1.486 177.589 176.094 0.015 0.000 1.047 97 V CA 0.936 63.294 62.300 0.097 0.000 0.937 97 V CB 1.049 32.910 31.823 0.063 0.000 0.999 97 V HN 0.619 nan 8.190 nan 0.000 0.472 98 T N -0.032 114.552 114.554 0.050 0.000 2.971 98 T HA 0.204 4.554 4.350 0.000 0.000 0.252 98 T C 0.653 175.401 174.700 0.079 0.000 1.022 98 T CA -0.075 62.048 62.100 0.038 0.000 0.980 98 T CB 0.419 69.308 68.868 0.036 0.000 1.044 98 T HN 0.459 nan 8.240 nan 0.000 0.501 99 S N 0.348 116.132 115.700 0.140 0.000 2.538 99 S HA 0.788 5.258 4.470 0.000 0.000 0.288 99 S C -1.381 173.352 174.600 0.222 0.000 1.108 99 S CA -0.628 57.705 58.200 0.221 0.000 0.971 99 S CB 2.496 65.892 63.200 0.326 0.000 1.041 99 S HN 0.277 nan 8.310 nan 0.000 0.483 100 V N 3.033 123.093 119.914 0.244 0.000 3.087 100 V HA 0.691 4.812 4.120 0.000 0.000 0.306 100 V C -1.548 174.711 176.094 0.275 0.000 1.187 100 V CA -0.492 61.936 62.300 0.212 0.000 0.999 100 V CB 2.360 34.253 31.823 0.116 0.000 1.049 100 V HN 0.658 nan 8.190 nan 0.000 0.431 101 V N 4.297 124.342 119.914 0.218 0.000 2.409 101 V HA 0.741 4.861 4.120 0.000 0.000 0.291 101 V C 0.626 176.773 176.094 0.089 0.000 1.020 101 V CA 0.016 62.430 62.300 0.189 0.000 0.848 101 V CB 1.390 33.299 31.823 0.143 0.000 0.990 101 V HN 1.042 nan 8.190 nan 0.000 0.430 102 G N 4.528 113.368 108.800 0.068 0.000 2.425 102 G HA2 0.757 4.717 3.960 0.000 0.000 0.302 102 G HA3 0.757 4.717 3.960 0.000 0.000 0.302 102 G C -1.053 173.805 174.900 -0.071 0.000 1.159 102 G CA -0.358 44.742 45.100 0.000 0.000 0.865 102 G HN 0.796 nan 8.290 nan 0.000 0.515 103 L N -1.010 120.111 121.223 -0.170 0.000 2.720 103 L HA 0.715 5.056 4.340 0.000 0.000 0.261 103 L C -0.792 175.967 176.870 -0.184 0.000 1.046 103 L CA -1.212 53.505 54.840 -0.204 0.000 0.886 103 L CB 1.026 42.896 42.059 -0.315 0.000 1.493 103 L HN 0.416 nan 8.230 nan 0.000 0.407 104 L N -0.230 120.956 121.223 -0.061 0.000 2.332 104 L HA 0.971 5.311 4.340 0.000 0.000 0.269 104 L C 0.633 177.581 176.870 0.130 0.000 1.016 104 L CA -0.176 54.695 54.840 0.051 0.000 0.809 104 L CB 1.554 43.618 42.059 0.008 0.000 1.280 104 L HN 0.999 nan 8.230 nan 0.000 0.447 105 G N -0.761 108.094 108.800 0.092 0.000 3.407 105 G HA2 0.204 4.164 3.960 0.000 0.000 0.187 105 G HA3 0.204 4.164 3.960 0.000 0.000 0.187 105 G C 0.667 174.997 174.900 -0.949 0.000 1.262 105 G CA 0.388 45.374 45.100 -0.190 0.000 0.808 105 G HN 0.501 nan 8.290 nan 0.000 0.687 106 T N 0.630 114.360 114.554 -1.373 0.000 2.665 106 T HA -0.071 4.279 4.350 0.000 0.000 0.268 106 T C 0.710 175.139 174.700 -0.452 0.000 1.035 106 T CA 1.687 63.131 62.100 -1.092 0.000 1.151 106 T CB -0.223 68.266 68.868 -0.632 0.000 0.862 106 T HN 0.379 nan 8.240 nan 0.000 0.438 107 D N 1.349 121.559 120.400 -0.317 0.000 2.313 107 D HA 0.255 4.895 4.640 0.000 0.000 0.239 107 D C 0.240 176.432 176.300 -0.180 0.000 1.142 107 D CA -0.361 53.521 54.000 -0.197 0.000 0.847 107 D CB 0.752 41.458 40.800 -0.157 0.000 1.082 107 D HN 0.221 nan 8.370 nan 0.000 0.480 108 S N 3.201 118.800 115.700 -0.168 0.000 2.855 108 S HA 0.206 4.676 4.470 0.000 0.000 0.249 108 S C 1.127 175.576 174.600 -0.251 0.000 1.033 108 S CA -0.556 57.530 58.200 -0.191 0.000 1.038 108 S CB -0.068 63.063 63.200 -0.115 0.000 0.960 108 S HN 0.475 nan 8.310 nan 0.000 0.548 109 I N 1.874 122.305 120.570 -0.232 0.000 3.194 109 I HA 0.097 4.267 4.170 0.000 0.000 0.271 109 I C 2.293 178.277 176.117 -0.222 0.000 1.150 109 I CA 1.152 62.338 61.300 -0.189 0.000 1.440 109 I CB -0.694 37.244 38.000 -0.103 0.000 1.276 109 I HN 0.570 nan 8.210 nan 0.000 0.457 110 S N 0.579 116.162 115.700 -0.195 0.000 2.540 110 S HA 0.230 4.700 4.470 0.000 0.000 0.218 110 S C 0.746 175.246 174.600 -0.168 0.000 0.977 110 S CA -0.345 57.805 58.200 -0.082 0.000 0.918 110 S CB 0.250 63.434 63.200 -0.027 0.000 0.806 110 S HN 0.106 nan 8.310 nan 0.000 0.496 111 R N 1.708 121.954 120.500 -0.424 0.000 2.494 111 R HA 0.573 4.913 4.340 0.000 0.000 0.305 111 R C -1.573 174.363 176.300 -0.607 0.000 0.959 111 R CA -0.388 55.524 56.100 -0.314 0.000 0.864 111 R CB 0.981 31.194 30.300 -0.145 0.000 1.159 111 R HN 0.451 nan 8.270 nan 0.000 0.446 112 H N 1.666 120.733 119.070 -0.006 0.000 2.717 112 H HA 0.289 4.846 4.556 0.000 0.000 0.366 112 H C -1.681 173.647 175.328 -0.000 0.000 1.132 112 H CA -1.796 54.248 56.048 -0.007 0.000 1.180 112 H CB 1.834 31.590 29.762 -0.009 0.000 1.678 112 H HN 0.245 nan 8.280 nan 0.000 0.537 113 P HA -0.150 nan 4.420 nan 0.000 0.219 113 P C 0.616 177.953 177.300 0.062 0.000 1.146 113 P CA 1.131 64.266 63.100 0.059 0.000 0.808 113 P CB 0.547 32.271 31.700 0.040 0.000 0.779 114 E N -0.186 120.059 120.200 0.076 0.000 2.110 114 E HA -0.096 4.254 4.350 0.000 0.000 0.193 114 E C 2.195 178.820 176.600 0.041 0.000 0.988 114 E CA 1.408 57.834 56.400 0.043 0.000 0.804 114 E CB -0.774 28.939 29.700 0.022 0.000 0.745 114 E HN 0.227 nan 8.360 nan 0.000 0.458 115 S N 0.474 116.215 115.700 0.069 0.000 2.371 115 S HA -0.077 4.393 4.470 0.000 0.000 0.224 115 S C 1.794 176.425 174.600 0.051 0.000 1.029 115 S CA 0.574 58.809 58.200 0.059 0.000 0.978 115 S CB -0.222 63.033 63.200 0.092 0.000 0.833 115 S HN 0.157 nan 8.310 nan 0.000 0.466 116 L N 1.857 123.113 121.223 0.055 0.000 2.083 116 L HA 0.030 4.370 4.340 0.000 0.000 0.209 116 L C 2.008 178.894 176.870 0.027 0.000 1.083 116 L CA 1.394 56.258 54.840 0.041 0.000 0.752 116 L CB -0.721 41.359 42.059 0.035 0.000 0.899 116 L HN 0.312 nan 8.230 nan 0.000 0.433 117 L N -0.301 120.937 121.223 0.024 0.000 2.093 117 L HA -0.005 4.335 4.340 0.000 0.000 0.208 117 L C 2.466 179.336 176.870 -0.000 0.000 1.085 117 L CA 1.888 56.734 54.840 0.011 0.000 0.755 117 L CB -0.871 41.196 42.059 0.013 0.000 0.904 117 L HN 0.237 nan 8.230 nan 0.000 0.435 118 A N -0.345 122.480 122.820 0.007 0.000 1.902 118 A HA -0.247 4.073 4.320 0.000 0.000 0.217 118 A C 2.328 179.912 177.584 0.001 0.000 1.181 118 A CA 1.922 53.961 52.037 0.003 0.000 0.623 118 A CB -0.620 18.387 19.000 0.010 0.000 0.818 118 A HN 0.439 nan 8.150 nan 0.000 0.443 119 K N -0.312 120.095 120.400 0.011 0.000 2.026 119 K HA -0.087 4.233 4.320 0.000 0.000 0.208 119 K C 1.966 178.559 176.600 -0.012 0.000 1.048 119 K CA 2.319 58.613 56.287 0.012 0.000 0.929 119 K CB -1.040 31.478 32.500 0.030 0.000 0.713 119 K HN 0.373 nan 8.250 nan 0.000 0.439 120 T N 0.657 115.198 114.554 -0.022 0.000 2.720 120 T HA -0.099 4.251 4.350 0.000 0.000 0.268 120 T C 1.825 176.469 174.700 -0.093 0.000 1.037 120 T CA 1.514 63.578 62.100 -0.059 0.000 1.144 120 T CB -0.160 68.675 68.868 -0.055 0.000 0.864 120 T HN 0.283 nan 8.240 nan 0.000 0.444 121 R N 0.754 121.212 120.500 -0.070 0.000 2.092 121 R HA 0.072 4.412 4.340 0.000 0.000 0.231 121 R C 2.828 179.087 176.300 -0.068 0.000 1.119 121 R CA 1.134 57.188 56.100 -0.078 0.000 0.970 121 R CB -0.441 29.826 30.300 -0.054 0.000 0.864 121 R HN 0.350 nan 8.270 nan 0.000 0.440 122 A N 1.444 124.237 122.820 -0.044 0.000 1.883 122 A HA -0.151 4.169 4.320 0.000 0.000 0.217 122 A C 2.180 179.730 177.584 -0.056 0.000 1.186 122 A CA 1.247 53.262 52.037 -0.037 0.000 0.624 122 A CB -0.572 18.423 19.000 -0.009 0.000 0.822 122 A HN 0.178 nan 8.150 nan 0.000 0.444 123 L N -0.343 120.843 121.223 -0.062 0.000 2.093 123 L HA -0.190 4.150 4.340 0.000 0.000 0.208 123 L C 2.384 179.194 176.870 -0.100 0.000 1.085 123 L CA 1.075 55.870 54.840 -0.075 0.000 0.755 123 L CB -0.662 41.354 42.059 -0.073 0.000 0.904 123 L HN 0.414 nan 8.230 nan 0.000 0.435 124 N N 0.149 118.771 118.700 -0.130 0.000 2.104 124 N HA -0.222 4.518 4.740 0.000 0.000 0.190 124 N C 1.784 177.230 175.510 -0.106 0.000 1.024 124 N CA 1.397 54.357 53.050 -0.151 0.000 0.853 124 N CB -0.074 38.298 38.487 -0.191 0.000 1.008 124 N HN 0.423 nan 8.380 nan 0.000 0.424 125 E N 0.737 120.884 120.200 -0.088 0.000 2.150 125 E HA -0.122 4.229 4.350 0.000 0.000 0.193 125 E C 1.260 177.818 176.600 -0.070 0.000 0.985 125 E CA 0.755 57.112 56.400 -0.072 0.000 0.814 125 E CB 0.091 29.754 29.700 -0.063 0.000 0.752 125 E HN 0.397 nan 8.360 nan 0.000 0.466 126 E N -1.598 118.558 120.200 -0.073 0.000 2.427 126 E HA -0.031 4.319 4.350 0.000 0.000 0.196 126 E C 1.056 177.615 176.600 -0.068 0.000 1.028 126 E CA 0.506 56.862 56.400 -0.073 0.000 0.864 126 E CB 0.509 30.164 29.700 -0.075 0.000 0.813 126 E HN 0.381 nan 8.360 nan 0.000 0.514 127 G N 0.570 109.329 108.800 -0.067 0.000 2.551 127 G HA2 -0.158 3.802 3.960 0.000 0.000 0.186 127 G HA3 -0.158 3.802 3.960 0.000 0.000 0.186 127 G C 0.374 175.241 174.900 -0.055 0.000 1.002 127 G CA 0.036 45.102 45.100 -0.057 0.000 0.723 127 G HN 0.249 nan 8.290 nan 0.000 0.481 128 I N -1.187 119.342 120.570 -0.068 0.000 3.944 128 I HA 0.903 5.073 4.170 0.000 0.000 0.259 128 I C -0.084 175.971 176.117 -0.103 0.000 1.337 128 I CA -1.169 60.093 61.300 -0.062 0.000 1.104 128 I CB 1.727 39.696 38.000 -0.051 0.000 1.465 128 I HN -0.057 nan 8.210 nan 0.000 0.564 129 S N 0.890 116.527 115.700 -0.104 0.000 2.519 129 S HA 0.811 5.282 4.470 0.000 0.000 0.309 129 S C -0.648 173.767 174.600 -0.309 0.000 1.100 129 S CA -0.561 57.485 58.200 -0.256 0.000 1.059 129 S CB 1.453 64.583 63.200 -0.117 0.000 1.008 129 S HN 0.864 nan 8.310 nan 0.000 0.478 130 A N 3.309 125.778 122.820 -0.585 0.000 2.449 130 A HA 0.870 5.190 4.320 0.000 0.000 0.302 130 A C -1.389 175.773 177.584 -0.703 0.000 1.048 130 A CA -0.710 51.088 52.037 -0.400 0.000 0.708 130 A CB 1.298 20.179 19.000 -0.197 0.000 1.274 130 A HN 0.771 nan 8.150 nan 0.000 0.410 131 W N 0.777 122.082 121.300 0.008 0.000 3.017 131 W HA 0.714 5.374 4.660 0.001 0.000 0.341 131 W C -0.330 176.186 176.519 -0.005 0.000 1.180 131 W CA -0.484 56.862 57.345 0.003 0.000 1.097 131 W CB 2.087 31.550 29.460 0.005 0.000 1.468 131 W HN 0.925 nan 8.180 nan 0.000 0.584 132 M N 0.604 120.352 119.600 0.246 0.000 2.622 132 M HA 0.657 5.138 4.480 0.000 0.000 0.276 132 M C -2.076 174.272 176.300 0.081 0.000 1.265 132 M CA -0.969 54.400 55.300 0.115 0.000 0.850 132 M CB 2.576 35.211 32.600 0.059 0.000 1.720 132 M HN 0.218 nan 8.290 nan 0.000 0.465 133 L N 0.974 122.211 121.223 0.023 0.000 2.325 133 L HA 0.594 4.934 4.340 0.000 0.000 0.278 133 L C 0.263 177.128 176.870 -0.008 0.000 1.023 133 L CA -0.686 54.151 54.840 -0.005 0.000 0.811 133 L CB 2.002 44.033 42.059 -0.046 0.000 1.249 133 L HN 0.897 nan 8.230 nan 0.000 0.431 134 T N 0.850 115.400 114.554 -0.007 0.000 2.824 134 T HA 0.653 5.003 4.350 0.000 0.000 0.277 134 T C 0.295 174.989 174.700 -0.011 0.000 0.975 134 T CA 0.780 62.878 62.100 -0.003 0.000 0.966 134 T CB 1.221 70.092 68.868 0.004 0.000 1.054 134 T HN 0.969 nan 8.240 nan 0.000 0.533 135 G N 0.516 109.316 108.800 0.001 0.000 2.632 135 G HA2 0.401 4.362 3.960 0.000 0.000 0.224 135 G HA3 0.401 4.362 3.960 0.000 0.000 0.224 135 G C -0.179 174.733 174.900 0.020 0.000 1.341 135 G CA -0.246 44.860 45.100 0.009 0.000 0.880 135 G HN 1.748 nan 8.290 nan 0.000 0.566 136 A N -3.832 119.020 122.820 0.052 0.000 3.287 136 A HA 0.693 5.013 4.320 0.000 0.000 0.299 136 A C 0.508 178.215 177.584 0.205 0.000 1.086 136 A CA 0.705 52.803 52.037 0.101 0.000 0.586 136 A CB -0.662 18.370 19.000 0.052 0.000 1.539 136 A HN 1.547 nan 8.150 nan 0.000 0.694 137 Y N 1.109 121.393 120.300 -0.026 0.000 2.181 137 Y HA -0.050 4.500 4.550 0.000 0.000 0.288 137 Y C 1.534 177.409 175.900 -0.041 0.000 1.146 137 Y CA 1.525 59.590 58.100 -0.058 0.000 1.164 137 Y CB -0.674 37.722 38.460 -0.107 0.000 0.982 137 Y HN 0.605 nan 8.280 nan 0.000 0.515 138 H N 0.908 120.044 119.070 0.111 0.000 3.125 138 H HA 0.155 4.711 4.556 0.000 0.000 0.310 138 H C -0.920 174.411 175.328 0.005 0.000 0.980 138 H CA 0.523 56.591 56.048 0.033 0.000 1.422 138 H CB 0.413 30.176 29.762 0.001 0.000 1.432 138 H HN -0.130 nan 8.280 nan 0.000 0.577 139 V N 8.751 128.367 119.914 -0.496 0.000 2.577 139 V HA 0.212 4.333 4.120 0.000 0.000 0.303 139 V C -2.054 173.781 176.094 -0.432 0.000 1.042 139 V CA -1.625 60.520 62.300 -0.259 0.000 0.872 139 V CB 1.866 33.593 31.823 -0.160 0.000 0.998 139 V HN 0.749 nan 8.190 nan 0.000 0.423 140 P HA 0.200 nan 4.420 nan 0.000 0.269 140 P C -0.210 177.209 177.300 0.198 0.000 1.215 140 P CA -0.069 63.069 63.100 0.063 0.000 0.780 140 P CB 0.387 32.149 31.700 0.104 0.000 0.898 141 S N 1.786 117.551 115.700 0.108 0.000 2.572 141 S HA 0.208 4.678 4.470 0.000 0.000 0.279 141 S C 0.349 174.999 174.600 0.084 0.000 1.341 141 S CA -0.561 57.697 58.200 0.098 0.000 1.043 141 S CB 0.131 63.353 63.200 0.036 0.000 0.887 141 S HN 0.277 nan 8.310 nan 0.000 0.516 142 R N 1.789 122.325 120.500 0.059 0.000 2.229 142 R HA 0.441 4.781 4.340 0.000 0.000 0.328 142 R C 0.364 176.676 176.300 0.021 0.000 1.009 142 R CA -0.396 55.715 56.100 0.018 0.000 0.864 142 R CB 0.814 31.097 30.300 -0.028 0.000 1.085 142 R HN 0.800 nan 8.270 nan 0.000 0.453 143 T N -1.610 112.957 114.554 0.023 0.000 2.883 143 T HA 0.440 4.790 4.350 0.000 0.000 0.284 143 T C 1.236 175.952 174.700 0.026 0.000 1.041 143 T CA -0.905 61.208 62.100 0.023 0.000 1.007 143 T CB 0.994 69.874 68.868 0.021 0.000 1.220 143 T HN 0.379 nan 8.240 nan 0.000 0.552 144 I N 0.711 121.296 120.570 0.024 0.000 2.400 144 I HA -0.007 4.163 4.170 0.000 0.000 0.248 144 I C 2.722 178.850 176.117 0.019 0.000 1.109 144 I CA 1.340 62.654 61.300 0.024 0.000 1.425 144 I CB -0.170 37.843 38.000 0.022 0.000 1.094 144 I HN 0.939 nan 8.210 nan 0.000 0.425 145 T N -2.746 111.819 114.554 0.017 0.000 3.044 145 T HA 0.317 4.667 4.350 0.000 0.000 0.250 145 T C 1.502 176.211 174.700 0.017 0.000 1.081 145 T CA 0.533 62.642 62.100 0.015 0.000 1.040 145 T CB 0.763 69.639 68.868 0.014 0.000 0.962 145 T HN 0.489 nan 8.240 nan 0.000 0.506 146 G N 0.537 109.349 108.800 0.019 0.000 2.179 146 G HA2 -0.131 3.829 3.960 0.000 0.000 0.220 146 G HA3 -0.131 3.829 3.960 0.000 0.000 0.220 146 G C 0.105 175.019 174.900 0.024 0.000 0.990 146 G CA 0.187 45.300 45.100 0.022 0.000 0.646 146 G HN 1.358 nan 8.290 nan 0.000 0.517 147 S N -1.101 114.611 115.700 0.020 0.000 2.572 147 S HA 0.610 5.081 4.470 0.000 0.000 0.274 147 S C 1.182 175.790 174.600 0.013 0.000 1.150 147 S CA 0.384 58.595 58.200 0.019 0.000 0.944 147 S CB 1.931 65.141 63.200 0.018 0.000 1.071 147 S HN 0.800 nan 8.310 nan 0.000 0.479 148 V N 4.186 124.106 119.914 0.009 0.000 2.255 148 V HA -0.130 3.990 4.120 0.000 0.000 0.247 148 V C 2.650 178.742 176.094 -0.003 0.000 1.051 148 V CA 2.562 64.861 62.300 -0.001 0.000 1.018 148 V CB -0.872 30.944 31.823 -0.012 0.000 0.641 148 V HN 1.033 nan 8.190 nan 0.000 0.445 149 E N 0.058 120.256 120.200 -0.003 0.000 2.097 149 E HA -0.323 4.027 4.350 0.000 0.000 0.196 149 E C 2.294 178.895 176.600 0.001 0.000 1.000 149 E CA 1.973 58.371 56.400 -0.003 0.000 0.804 149 E CB -0.114 29.585 29.700 -0.001 0.000 0.740 149 E HN 0.559 nan 8.360 nan 0.000 0.454 150 K N 0.065 120.469 120.400 0.006 0.000 2.062 150 K HA -0.151 4.169 4.320 0.000 0.000 0.205 150 K C 1.708 178.314 176.600 0.009 0.000 1.051 150 K CA 1.630 57.922 56.287 0.008 0.000 0.941 150 K CB 0.045 32.552 32.500 0.011 0.000 0.719 150 K HN 0.056 nan 8.250 nan 0.000 0.440 151 D N 0.104 120.510 120.400 0.010 0.000 2.092 151 D HA -0.171 4.469 4.640 0.000 0.000 0.193 151 D C 1.811 178.118 176.300 0.013 0.000 0.994 151 D CA 1.413 55.420 54.000 0.012 0.000 0.828 151 D CB -0.167 40.640 40.800 0.012 0.000 0.963 151 D HN -0.003 nan 8.370 nan 0.000 0.450 152 V N 0.754 120.672 119.914 0.007 0.000 2.343 152 V HA -0.210 3.910 4.120 0.000 0.000 0.247 152 V C 2.362 178.461 176.094 0.008 0.000 1.051 152 V CA 1.813 64.116 62.300 0.005 0.000 1.036 152 V CB -0.788 31.030 31.823 -0.009 0.000 0.654 152 V HN 0.218 nan 8.190 nan 0.000 0.451 153 A N 0.357 123.180 122.820 0.005 0.000 1.929 153 A HA -0.038 4.282 4.320 0.000 0.000 0.216 153 A C 2.123 179.714 177.584 0.012 0.000 1.176 153 A CA 1.833 53.874 52.037 0.006 0.000 0.628 153 A CB -0.360 18.642 19.000 0.004 0.000 0.816 153 A HN 0.713 nan 8.150 nan 0.000 0.444 154 I N -3.987 116.592 120.570 0.014 0.000 4.070 154 I HA 0.340 4.510 4.170 0.000 0.000 0.328 154 I C -0.507 175.622 176.117 0.020 0.000 1.298 154 I CA -0.279 61.030 61.300 0.016 0.000 1.173 154 I CB 0.386 38.394 38.000 0.012 0.000 1.051 154 I HN -0.121 nan 8.210 nan 0.000 0.409 155 I N 4.545 125.129 120.570 0.023 0.000 2.301 155 I HA 0.063 4.233 4.170 0.000 0.000 0.292 155 I C 1.173 177.314 176.117 0.041 0.000 1.046 155 I CA -0.102 61.214 61.300 0.027 0.000 1.282 155 I CB 0.649 38.665 38.000 0.026 0.000 1.409 155 I HN 0.345 nan 8.210 nan 0.000 0.484 156 D N 7.508 127.932 120.400 0.039 0.000 2.157 156 D HA -0.273 4.367 4.640 0.000 0.000 0.191 156 D C 1.191 177.552 176.300 0.102 0.000 1.004 156 D CA 1.624 55.659 54.000 0.058 0.000 0.854 156 D CB 0.056 40.880 40.800 0.039 0.000 0.936 156 D HN 0.401 nan 8.370 nan 0.000 0.446 157 R N 0.327 120.874 120.500 0.079 0.000 2.299 157 R HA 0.185 4.525 4.340 0.000 0.000 0.197 157 R C 0.374 176.796 176.300 0.203 0.000 0.971 157 R CA -0.153 56.023 56.100 0.126 0.000 1.030 157 R CB -0.547 29.752 30.300 -0.001 0.000 0.932 157 R HN 0.200 nan 8.270 nan 0.000 0.477 158 V N 3.288 123.277 119.914 0.126 0.000 2.488 158 V HA 0.099 4.219 4.120 0.000 0.000 0.277 158 V C 1.558 177.705 176.094 0.088 0.000 1.046 158 V CA 0.011 62.369 62.300 0.096 0.000 0.986 158 V CB 1.097 32.950 31.823 0.050 0.000 0.989 158 V HN 0.230 nan 8.190 nan 0.000 0.475 159 I N 1.567 122.176 120.570 0.064 0.000 4.240 159 I HA 0.758 4.929 4.170 0.000 0.000 0.331 159 I C 0.615 176.709 176.117 -0.038 0.000 1.381 159 I CA 0.204 61.503 61.300 -0.002 0.000 1.136 159 I CB 0.665 38.628 38.000 -0.062 0.000 1.137 159 I HN 0.668 nan 8.210 nan 0.000 0.411 160 G N 0.466 109.251 108.800 -0.024 0.000 2.335 160 G HA2 0.452 4.412 3.960 0.000 0.000 0.291 160 G HA3 0.452 4.412 3.960 0.000 0.000 0.291 160 G C -1.972 172.903 174.900 -0.042 0.000 1.261 160 G CA 0.118 45.192 45.100 -0.043 0.000 0.871 160 G HN 0.016 nan 8.290 nan 0.000 0.491 164 A N 1.112 123.849 122.820 -0.139 0.000 2.371 164 A HA 0.970 5.290 4.320 0.000 0.000 0.311 164 A C -0.611 176.934 177.584 -0.065 0.000 1.068 164 A CA -0.308 51.592 52.037 -0.230 0.000 0.744 164 A CB 0.836 19.400 19.000 -0.727 0.000 1.239 164 A HN 2.104 nan 8.150 nan 0.000 0.435 165 I N -1.835 118.748 120.570 0.021 0.000 3.174 165 I HA 0.701 4.871 4.170 0.000 0.000 0.313 165 I C 0.252 176.350 176.117 -0.033 0.000 1.155 165 I CA -0.893 60.412 61.300 0.007 0.000 0.977 165 I CB 1.888 39.914 38.000 0.043 0.000 1.248 165 I HN 0.644 nan 8.210 nan 0.000 0.453 166 S N 0.832 116.503 115.700 -0.048 0.000 3.549 166 S HA -0.200 4.270 4.470 0.000 0.000 0.366 166 S C -0.390 174.175 174.600 -0.058 0.000 1.012 166 S CA 1.389 59.556 58.200 -0.056 0.000 1.141 166 S CB -1.711 61.443 63.200 -0.077 0.000 0.910 166 S HN 0.978 nan 8.310 nan 0.000 0.471 167 D N -0.457 119.901 120.400 -0.070 0.000 2.859 167 D HA 0.155 4.795 4.640 0.000 0.000 0.223 167 D C 0.843 177.035 176.300 -0.180 0.000 1.218 167 D CA -0.612 53.303 54.000 -0.140 0.000 0.850 167 D CB 0.861 41.594 40.800 -0.112 0.000 1.656 167 D HN 0.360 nan 8.370 nan 0.000 0.484 168 H N 1.940 120.956 119.070 -0.089 0.000 2.567 168 H HA 0.110 4.666 4.556 0.000 0.000 0.276 168 H C 0.244 175.508 175.328 -0.107 0.000 1.016 168 H CA 0.347 56.328 56.048 -0.111 0.000 1.186 168 H CB 0.300 29.964 29.762 -0.163 0.000 1.351 168 H HN 0.200 nan 8.280 nan 0.000 0.605 169 R N 1.183 121.499 120.500 -0.306 0.000 2.543 169 R HA 0.113 4.453 4.340 0.000 0.000 0.323 169 R C 0.558 176.858 176.300 0.001 0.000 1.002 169 R CA 0.208 56.250 56.100 -0.097 0.000 1.106 169 R CB 0.891 31.139 30.300 -0.087 0.000 1.280 169 R HN 0.271 nan 8.270 nan 0.000 0.549 170 S N -0.042 115.621 115.700 -0.063 0.000 2.617 170 S HA 0.261 4.731 4.470 0.000 0.000 0.259 170 S C 1.029 175.602 174.600 -0.046 0.000 1.301 170 S CA -0.216 57.949 58.200 -0.058 0.000 0.984 170 S CB 1.413 64.566 63.200 -0.078 0.000 0.954 170 S HN 0.197 nan 8.310 nan 0.000 0.572 171 A N 0.009 122.763 122.820 -0.110 0.000 2.460 171 A HA 0.671 4.991 4.320 0.000 0.000 0.258 171 A C 1.139 178.642 177.584 -0.135 0.000 1.300 171 A CA 0.145 52.077 52.037 -0.177 0.000 0.913 171 A CB -1.563 17.123 19.000 -0.524 0.000 1.031 171 A HN 2.309 nan 8.150 nan 0.000 0.512 172 A N 0.332 123.104 122.820 -0.080 0.000 2.610 172 A HA -0.072 4.248 4.320 0.000 0.000 0.299 172 A C -1.587 175.964 177.584 -0.055 0.000 1.487 172 A CA 0.506 52.514 52.037 -0.049 0.000 0.743 172 A CB -2.103 16.880 19.000 -0.029 0.000 1.070 172 A HN 0.531 nan 8.150 nan 0.000 0.439 173 P HA 0.568 nan 4.420 nan 0.000 0.281 173 P C -0.449 176.871 177.300 0.034 0.000 1.249 173 P CA -0.135 62.945 63.100 -0.032 0.000 0.810 173 P CB 0.880 32.560 31.700 -0.033 0.000 1.008 174 D N -0.278 120.182 120.400 0.100 0.000 2.326 174 D HA 0.032 4.672 4.640 0.000 0.000 0.251 174 D C 1.035 177.416 176.300 0.135 0.000 1.023 174 D CA -0.964 53.112 54.000 0.127 0.000 0.966 174 D CB 0.675 41.577 40.800 0.170 0.000 1.156 174 D HN 0.068 nan 8.370 nan 0.000 0.494 175 V N 1.118 121.098 119.914 0.110 0.000 2.392 175 V HA -0.259 3.861 4.120 0.000 0.000 0.249 175 V C 1.873 178.019 176.094 0.086 0.000 1.059 175 V CA 1.816 64.169 62.300 0.088 0.000 1.051 175 V CB -1.060 30.806 31.823 0.073 0.000 0.658 175 V HN 0.635 nan 8.190 nan 0.000 0.455 176 Y N 1.035 121.346 120.300 0.018 0.000 2.165 176 Y HA -0.292 4.259 4.550 0.000 0.000 0.286 176 Y C 2.335 178.164 175.900 -0.119 0.000 1.155 176 Y CA 2.497 60.559 58.100 -0.064 0.000 1.164 176 Y CB -0.631 37.751 38.460 -0.129 0.000 0.978 176 Y HN 0.561 nan 8.280 nan 0.000 0.513 177 H N -0.517 118.447 119.070 -0.177 0.000 2.389 177 H HA -0.107 4.449 4.556 0.000 0.000 0.299 177 H C 2.236 177.434 175.328 -0.217 0.000 1.081 177 H CA 1.986 57.887 56.048 -0.246 0.000 1.345 177 H CB -0.187 29.545 29.762 -0.051 0.000 1.393 177 H HN 0.328 nan 8.280 nan 0.000 0.520 178 L N -0.427 120.793 121.223 -0.004 0.000 2.027 178 L HA -0.140 4.200 4.340 0.000 0.000 0.206 178 L C 2.753 179.596 176.870 -0.046 0.000 1.074 178 L CA 0.916 55.763 54.840 0.012 0.000 0.745 178 L CB -0.561 41.551 42.059 0.090 0.000 0.898 178 L HN 0.342 nan 8.230 nan 0.000 0.433 179 A N 0.648 123.415 122.820 -0.089 0.000 1.877 179 A HA -0.294 4.027 4.320 0.000 0.000 0.216 179 A C 2.028 179.511 177.584 -0.168 0.000 1.186 179 A CA 2.315 54.302 52.037 -0.083 0.000 0.620 179 A CB -0.911 18.061 19.000 -0.047 0.000 0.822 179 A HN 0.524 nan 8.150 nan 0.000 0.443 180 N N -0.466 117.996 118.700 -0.397 0.000 2.069 180 N HA -0.217 4.523 4.740 0.000 0.000 0.191 180 N C 1.809 177.207 175.510 -0.187 0.000 1.031 180 N CA 2.297 55.124 53.050 -0.372 0.000 0.852 180 N CB -0.366 37.675 38.487 -0.745 0.000 1.018 180 N HN 0.541 nan 8.380 nan 0.000 0.423 181 M N -0.317 119.184 119.600 -0.165 0.000 2.080 181 M HA -0.130 4.350 4.480 0.000 0.000 0.260 181 M C 1.950 178.206 176.300 -0.074 0.000 1.068 181 M CA 1.946 57.190 55.300 -0.093 0.000 1.109 181 M CB -0.280 32.272 32.600 -0.079 0.000 1.342 181 M HN 0.308 nan 8.290 nan 0.000 0.405 182 A N 0.174 122.959 122.820 -0.058 0.000 1.933 182 A HA -0.033 4.287 4.320 0.000 0.000 0.218 182 A C 2.287 179.859 177.584 -0.019 0.000 1.175 182 A CA 1.855 53.876 52.037 -0.026 0.000 0.628 182 A CB -1.096 17.933 19.000 0.047 0.000 0.814 182 A HN 0.683 nan 8.150 nan 0.000 0.444 183 A N -0.373 122.431 122.820 -0.026 0.000 1.930 183 A HA -0.143 4.177 4.320 0.000 0.000 0.217 183 A C 1.941 179.512 177.584 -0.021 0.000 1.175 183 A CA 1.514 53.540 52.037 -0.018 0.000 0.627 183 A CB -0.427 18.561 19.000 -0.019 0.000 0.815 183 A HN 0.616 nan 8.150 nan 0.000 0.443 184 E N -0.640 119.540 120.200 -0.032 0.000 2.106 184 E HA -0.120 4.230 4.350 0.000 0.000 0.192 184 E C 2.247 178.832 176.600 -0.024 0.000 0.984 184 E CA 1.097 57.483 56.400 -0.025 0.000 0.806 184 E CB -0.149 29.535 29.700 -0.026 0.000 0.750 184 E HN 0.587 nan 8.360 nan 0.000 0.458 185 S N 0.610 116.291 115.700 -0.032 0.000 2.355 185 S HA -0.146 4.324 4.470 0.000 0.000 0.222 185 S C 2.037 176.617 174.600 -0.033 0.000 1.031 185 S CA 0.806 58.985 58.200 -0.036 0.000 0.993 185 S CB -0.025 63.145 63.200 -0.050 0.000 0.859 185 S HN 0.095 nan 8.310 nan 0.000 0.453 186 R N 0.993 121.477 120.500 -0.027 0.000 2.094 186 R HA -0.085 4.255 4.340 0.000 0.000 0.239 186 R C 2.171 178.457 176.300 -0.024 0.000 1.137 186 R CA 2.108 58.193 56.100 -0.026 0.000 0.943 186 R CB -1.268 29.025 30.300 -0.013 0.000 0.850 186 R HN 0.429 nan 8.270 nan 0.000 0.433 187 V N 0.239 120.143 119.914 -0.017 0.000 2.295 187 V HA -0.181 3.939 4.120 0.000 0.000 0.246 187 V C 2.528 178.614 176.094 -0.013 0.000 1.049 187 V CA 2.042 64.335 62.300 -0.013 0.000 1.024 187 V CB -1.220 30.599 31.823 -0.007 0.000 0.648 187 V HN 0.605 nan 8.190 nan 0.000 0.447 188 G N 0.015 108.807 108.800 -0.014 0.000 2.442 188 G HA2 -0.184 3.776 3.960 0.000 0.000 0.219 188 G HA3 -0.184 3.776 3.960 0.000 0.000 0.219 188 G C 1.606 176.497 174.900 -0.015 0.000 1.141 188 G CA 1.046 46.140 45.100 -0.011 0.000 0.763 188 G HN 0.597 nan 8.290 nan 0.000 0.554 189 G N 1.009 109.794 108.800 -0.025 0.000 2.421 189 G HA2 -0.170 3.790 3.960 0.000 0.000 0.216 189 G HA3 -0.170 3.790 3.960 0.000 0.000 0.216 189 G C 1.800 176.681 174.900 -0.033 0.000 1.171 189 G CA 0.827 45.905 45.100 -0.036 0.000 0.775 189 G HN 0.429 nan 8.290 nan 0.000 0.543 190 L N -0.024 121.182 121.223 -0.028 0.000 2.046 190 L HA -0.015 4.325 4.340 0.000 0.000 0.208 190 L C 2.912 179.772 176.870 -0.016 0.000 1.077 190 L CA 0.591 55.416 54.840 -0.024 0.000 0.747 190 L CB -0.445 41.603 42.059 -0.019 0.000 0.896 190 L HN 0.187 nan 8.230 nan 0.000 0.432 191 L N -0.545 120.672 121.223 -0.011 0.000 2.109 191 L HA -0.065 4.275 4.340 0.000 0.000 0.207 191 L C 2.356 179.224 176.870 -0.003 0.000 1.086 191 L CA 1.275 56.112 54.840 -0.006 0.000 0.760 191 L CB -0.829 41.228 42.059 -0.002 0.000 0.910 191 L HN 0.311 nan 8.230 nan 0.000 0.437 192 G N -1.495 107.303 108.800 -0.004 0.000 3.088 192 G HA2 0.287 4.247 3.960 0.000 0.000 0.217 192 G HA3 0.287 4.247 3.960 0.000 0.000 0.217 192 G C 1.098 175.999 174.900 0.002 0.000 1.159 192 G CA 0.430 45.533 45.100 0.003 0.000 0.760 192 G HN 0.478 nan 8.290 nan 0.000 0.550 193 G N 0.263 109.058 108.800 -0.010 0.000 2.171 193 G HA2 -0.208 3.752 3.960 0.000 0.000 0.238 193 G HA3 -0.208 3.752 3.960 0.000 0.000 0.238 193 G C 0.161 175.043 174.900 -0.031 0.000 1.039 193 G CA 0.101 45.191 45.100 -0.016 0.000 0.759 193 G HN 0.468 nan 8.290 nan 0.000 0.501 194 K N -0.698 119.676 120.400 -0.043 0.000 2.238 194 K HA 0.561 4.881 4.320 0.000 0.000 0.239 194 K C -1.616 174.921 176.600 -0.104 0.000 0.987 194 K CA -1.863 54.381 56.287 -0.071 0.000 0.857 194 K CB 1.891 34.362 32.500 -0.049 0.000 1.154 194 K HN -0.063 nan 8.250 nan 0.000 0.439 195 P HA -0.101 nan 4.420 nan 0.000 0.218 195 P C 0.496 177.698 177.300 -0.163 0.000 1.149 195 P CA 1.135 64.117 63.100 -0.197 0.000 0.817 195 P CB 0.083 31.607 31.700 -0.293 0.000 0.785 196 G N 0.391 109.119 108.800 -0.120 0.000 2.333 196 G HA2 -0.131 3.829 3.960 0.000 0.000 0.296 196 G HA3 -0.131 3.829 3.960 0.000 0.000 0.296 196 G C 0.154 175.004 174.900 -0.084 0.000 1.059 196 G CA 0.166 45.216 45.100 -0.084 0.000 1.050 196 G HN 0.513 nan 8.290 nan 0.000 0.508 197 V N -2.679 117.179 119.914 -0.094 0.000 2.997 197 V HA 0.925 5.045 4.120 0.000 0.000 0.311 197 V C 0.519 176.589 176.094 -0.039 0.000 1.066 197 V CA -0.351 61.918 62.300 -0.052 0.000 1.039 197 V CB 1.927 33.722 31.823 -0.048 0.000 1.081 197 V HN 0.404 nan 8.190 nan 0.000 0.467 198 T N 2.346 116.890 114.554 -0.018 0.000 2.791 198 T HA 0.574 4.924 4.350 0.000 0.000 0.288 198 T C -0.438 174.136 174.700 -0.210 0.000 0.999 198 T CA -0.274 61.716 62.100 -0.183 0.000 0.952 198 T CB 1.210 69.916 68.868 -0.271 0.000 0.938 198 T HN 0.671 nan 8.240 nan 0.000 0.444 199 V N 4.635 124.389 119.914 -0.266 0.000 2.370 199 V HA 0.460 4.580 4.120 0.000 0.000 0.279 199 V C -0.708 175.204 176.094 -0.304 0.000 1.029 199 V CA -0.782 61.432 62.300 -0.144 0.000 0.870 199 V CB 0.467 32.264 31.823 -0.044 0.000 0.984 199 V HN 0.783 nan 8.190 nan 0.000 0.451 200 F N 3.743 123.663 119.950 -0.050 0.000 2.334 200 F HA 0.371 4.898 4.527 0.000 0.000 0.367 200 F C 0.592 176.348 175.800 -0.074 0.000 1.115 200 F CA -0.615 57.339 58.000 -0.077 0.000 1.116 200 F CB 0.468 39.382 39.000 -0.144 0.000 1.230 200 F HN 0.655 nan 8.300 nan 0.000 0.484 201 H N 4.170 123.234 119.070 -0.010 0.000 2.886 201 H HA 0.310 4.866 4.556 0.000 0.000 0.329 201 H C -0.538 174.768 175.328 -0.036 0.000 1.044 201 H CA -0.517 55.520 56.048 -0.019 0.000 1.456 201 H CB 0.641 30.335 29.762 -0.114 0.000 1.464 201 H HN 0.368 nan 8.280 nan 0.000 0.573 202 M N 4.663 124.007 119.600 -0.426 0.000 2.363 202 M HA 0.331 4.811 4.480 0.000 0.000 0.343 202 M C 0.718 176.691 176.300 -0.544 0.000 1.165 202 M CA -0.386 54.708 55.300 -0.344 0.000 1.046 202 M CB 1.553 34.021 32.600 -0.220 0.000 1.648 202 M HN 0.889 nan 8.290 nan 0.000 0.452 203 G N 0.881 109.514 108.800 -0.277 0.000 2.971 203 G HA2 0.404 4.364 3.960 0.000 0.000 0.235 203 G HA3 0.404 4.364 3.960 0.000 0.000 0.235 203 G C -0.200 174.647 174.900 -0.088 0.000 1.351 203 G CA -0.367 44.635 45.100 -0.163 0.000 1.039 203 G HN 0.647 nan 8.290 nan 0.000 0.563 204 D N -0.017 120.368 120.400 -0.026 0.000 2.325 204 D HA 0.111 4.751 4.640 0.000 0.000 0.225 204 D C 1.227 177.537 176.300 0.015 0.000 1.096 204 D CA 0.149 54.155 54.000 0.010 0.000 0.844 204 D CB 0.450 41.281 40.800 0.051 0.000 0.925 204 D HN 0.184 nan 8.370 nan 0.000 0.513 205 S N 0.429 116.129 115.700 -0.000 0.000 2.563 205 S HA -0.053 4.417 4.470 0.000 0.000 0.284 205 S C 1.369 175.968 174.600 -0.001 0.000 1.331 205 S CA -0.137 58.065 58.200 0.003 0.000 1.047 205 S CB 1.109 64.302 63.200 -0.011 0.000 0.859 205 S HN -0.112 nan 8.310 nan 0.000 0.514 206 K N 2.661 123.066 120.400 0.007 0.000 2.362 206 K HA -0.041 4.280 4.320 0.000 0.000 0.200 206 K C 1.842 178.442 176.600 -0.000 0.000 1.046 206 K CA 1.291 57.582 56.287 0.007 0.000 0.952 206 K CB 0.008 32.516 32.500 0.012 0.000 0.753 206 K HN 0.693 nan 8.250 nan 0.000 0.466 207 K N -0.140 120.255 120.400 -0.008 0.000 2.283 207 K HA 0.082 4.402 4.320 0.000 0.000 0.202 207 K C 1.323 177.903 176.600 -0.032 0.000 1.048 207 K CA 0.694 56.973 56.287 -0.014 0.000 0.948 207 K CB -0.340 32.152 32.500 -0.014 0.000 0.742 207 K HN 0.091 nan 8.250 nan 0.000 0.458 208 A N 1.936 124.728 122.820 -0.046 0.000 5.264 208 A HA -0.317 4.003 4.320 0.000 0.000 0.342 208 A C 1.318 178.818 177.584 -0.140 0.000 1.706 208 A CA 1.819 53.810 52.037 -0.076 0.000 0.706 208 A CB -1.550 17.423 19.000 -0.045 0.000 1.455 208 A HN 0.290 nan 8.150 nan 0.000 0.402 209 L N -0.143 120.982 121.223 -0.163 0.000 2.554 209 L HA -0.057 4.283 4.340 0.000 0.000 0.226 209 L C 2.431 179.130 176.870 -0.285 0.000 1.137 209 L CA 1.191 55.834 54.840 -0.328 0.000 0.863 209 L CB -0.390 41.403 42.059 -0.444 0.000 0.985 209 L HN 0.805 nan 8.230 nan 0.000 0.451 210 Q N 1.467 121.232 119.800 -0.059 0.000 2.103 210 Q HA -0.215 4.125 4.340 0.000 0.000 0.213 210 Q C -0.697 175.278 176.000 -0.041 0.000 1.008 210 Q CA 2.428 58.257 55.803 0.043 0.000 0.879 210 Q CB -1.297 27.465 28.738 0.041 0.000 0.946 210 Q HN 0.236 nan 8.270 nan 0.000 0.413 211 P HA -0.141 nan 4.420 nan 0.000 0.217 211 P C 0.995 178.172 177.300 -0.205 0.000 1.148 211 P CA 1.291 64.317 63.100 -0.123 0.000 0.828 211 P CB -0.117 31.512 31.700 -0.119 0.000 0.783 212 I N -2.576 117.743 120.570 -0.417 0.000 2.233 212 I HA -0.251 3.919 4.170 0.000 0.000 0.243 212 I C 2.307 178.256 176.117 -0.279 0.000 1.093 212 I CA 1.338 62.313 61.300 -0.541 0.000 1.380 212 I CB -0.683 36.758 38.000 -0.931 0.000 1.067 212 I HN -0.122 nan 8.210 nan 0.000 0.413 213 Y N 1.189 121.426 120.300 -0.104 0.000 2.128 213 Y HA -0.305 4.245 4.550 0.000 0.000 0.284 213 Y C 2.423 178.310 175.900 -0.022 0.000 1.154 213 Y CA 1.187 59.268 58.100 -0.032 0.000 1.149 213 Y CB -1.029 37.414 38.460 -0.028 0.000 0.976 213 Y HN 0.220 nan 8.280 nan 0.000 0.505 214 D N -0.065 120.410 120.400 0.125 0.000 2.133 214 D HA -0.206 4.434 4.640 0.000 0.000 0.195 214 D C 2.387 178.723 176.300 0.059 0.000 0.997 214 D CA 1.213 55.259 54.000 0.075 0.000 0.840 214 D CB -0.709 40.118 40.800 0.046 0.000 0.947 214 D HN 0.336 nan 8.370 nan 0.000 0.452 215 L N 0.353 121.594 121.223 0.031 0.000 2.083 215 L HA -0.143 4.197 4.340 0.000 0.000 0.209 215 L C 2.272 179.177 176.870 0.058 0.000 1.083 215 L CA 0.909 55.773 54.840 0.039 0.000 0.752 215 L CB -0.134 41.939 42.059 0.024 0.000 0.899 215 L HN 0.014 nan 8.230 nan 0.000 0.433 216 L N -0.260 121.006 121.223 0.072 0.000 2.131 216 L HA -0.213 4.127 4.340 0.000 0.000 0.210 216 L C 2.154 179.072 176.870 0.079 0.000 1.092 216 L CA 1.350 56.245 54.840 0.092 0.000 0.759 216 L CB -0.449 41.694 42.059 0.140 0.000 0.903 216 L HN 0.365 nan 8.230 nan 0.000 0.435 217 E N -0.758 119.488 120.200 0.076 0.000 2.478 217 E HA -0.017 4.333 4.350 0.000 0.000 0.194 217 E C 0.897 177.527 176.600 0.051 0.000 1.045 217 E CA 0.120 56.554 56.400 0.057 0.000 0.868 217 E CB 0.086 29.816 29.700 0.050 0.000 0.885 217 E HN 0.429 nan 8.360 nan 0.000 0.505 218 N N 0.523 119.257 118.700 0.056 0.000 2.204 218 N HA 0.115 4.855 4.740 0.000 0.000 0.219 218 N C -0.312 175.232 175.510 0.057 0.000 1.151 218 N CA 0.248 53.332 53.050 0.058 0.000 0.867 218 N CB 0.869 39.397 38.487 0.068 0.000 1.043 218 N HN 0.203 nan 8.380 nan 0.000 0.516 219 C N -2.131 117.199 119.300 0.050 0.000 3.249 219 C HA 0.388 4.848 4.460 0.000 0.000 0.350 219 C C -0.921 174.094 174.990 0.041 0.000 1.431 219 C CA -0.760 58.284 59.018 0.044 0.000 1.209 219 C CB 1.363 29.126 27.740 0.039 0.000 1.546 219 C HN 0.067 nan 8.230 nan 0.000 0.450 220 D N 0.917 121.338 120.400 0.035 0.000 2.538 220 D HA 0.233 4.873 4.640 0.000 0.000 0.231 220 D C 0.278 176.597 176.300 0.031 0.000 1.229 220 D CA 0.277 54.295 54.000 0.031 0.000 0.828 220 D CB 1.208 42.022 40.800 0.024 0.000 1.035 220 D HN 0.490 nan 8.370 nan 0.000 0.495 221 V N 2.911 122.849 119.914 0.039 0.000 2.585 221 V HA 0.092 4.213 4.120 0.000 0.000 0.296 221 V C -1.866 174.258 176.094 0.050 0.000 1.035 221 V CA -1.037 61.288 62.300 0.042 0.000 1.084 221 V CB 0.367 32.222 31.823 0.053 0.000 0.953 221 V HN -0.014 nan 8.190 nan 0.000 0.483 222 P HA 0.168 nan 4.420 nan 0.000 0.268 222 P C 1.052 178.390 177.300 0.064 0.000 1.204 222 P CA -0.086 63.036 63.100 0.036 0.000 0.768 222 P CB 0.639 32.348 31.700 0.015 0.000 0.842 223 I N 2.491 123.095 120.570 0.057 0.000 2.399 223 I HA -0.298 3.872 4.170 0.000 0.000 0.254 223 I C 1.627 177.811 176.117 0.112 0.000 1.146 223 I CA 1.922 63.268 61.300 0.076 0.000 1.412 223 I CB -0.030 37.953 38.000 -0.029 0.000 1.076 223 I HN 0.358 nan 8.210 nan 0.000 0.432 224 S N -0.160 115.588 115.700 0.080 0.000 2.595 224 S HA -0.035 4.435 4.470 0.000 0.000 0.235 224 S C 1.525 176.219 174.600 0.158 0.000 0.974 224 S CA 0.307 58.587 58.200 0.134 0.000 0.942 224 S CB -0.180 63.055 63.200 0.057 0.000 0.766 224 S HN 0.389 nan 8.310 nan 0.000 0.536 225 K N 0.654 121.140 120.400 0.143 0.000 2.355 225 K HA 0.385 4.705 4.320 0.000 0.000 0.198 225 K C -0.072 176.685 176.600 0.261 0.000 1.039 225 K CA 0.066 56.411 56.287 0.097 0.000 1.075 225 K CB 0.287 32.810 32.500 0.038 0.000 0.870 225 K HN 0.450 nan 8.250 nan 0.000 0.540 226 L N 2.081 123.527 121.223 0.372 0.000 2.262 226 L HA 0.357 4.697 4.340 0.000 0.000 0.288 226 L C -0.516 176.641 176.870 0.478 0.000 1.035 226 L CA -0.863 54.260 54.840 0.472 0.000 0.820 226 L CB 0.870 43.180 42.059 0.419 0.000 1.204 226 L HN -0.176 nan 8.230 nan 0.000 0.424 227 L N 7.395 128.878 121.223 0.433 0.000 2.301 227 L HA 0.566 4.906 4.340 0.000 0.000 0.278 227 L C -2.345 174.623 176.870 0.163 0.000 1.022 227 L CA -1.596 53.378 54.840 0.224 0.000 0.854 227 L CB 1.155 43.290 42.059 0.127 0.000 1.226 227 L HN 0.238 nan 8.230 nan 0.000 0.429 228 P HA 0.256 nan 4.420 nan 0.000 0.285 228 P C -0.786 176.438 177.300 -0.128 0.000 1.259 228 P CA -0.231 62.782 63.100 -0.145 0.000 0.794 228 P CB 1.461 32.901 31.700 -0.434 0.000 0.940 229 T N 1.481 115.940 114.554 -0.159 0.000 2.930 229 T HA 0.374 4.724 4.350 0.000 0.000 0.290 229 T C -0.024 174.466 174.700 -0.349 0.000 1.052 229 T CA -0.183 61.742 62.100 -0.292 0.000 1.017 229 T CB 0.186 68.831 68.868 -0.372 0.000 1.137 229 T HN 0.529 nan 8.240 nan 0.000 0.511 230 H N 0.267 119.265 119.070 -0.119 0.000 2.899 230 H HA -0.134 4.422 4.556 0.000 0.000 0.282 230 H C 1.440 176.717 175.328 -0.085 0.000 1.198 230 H CA 0.870 56.839 56.048 -0.132 0.000 1.140 230 H CB -2.467 27.174 29.762 -0.202 0.000 1.317 230 H HN 0.510 nan 8.280 nan 0.000 0.375 231 V N -0.598 119.338 119.914 0.036 0.000 2.867 231 V HA -0.236 3.884 4.120 0.000 0.000 0.260 231 V C 1.973 178.205 176.094 0.230 0.000 1.099 231 V CA 2.009 64.357 62.300 0.080 0.000 1.122 231 V CB -0.199 31.647 31.823 0.038 0.000 0.708 231 V HN 0.528 nan 8.190 nan 0.000 0.490 232 N N 2.341 121.145 118.700 0.173 0.000 2.398 232 N HA -0.111 4.629 4.740 0.000 0.000 0.188 232 N C 1.747 177.260 175.510 0.005 0.000 1.122 232 N CA 0.895 53.978 53.050 0.055 0.000 0.866 232 N CB -0.635 37.789 38.487 -0.104 0.000 0.970 232 N HN 0.784 nan 8.380 nan 0.000 0.462 233 R N 0.671 121.192 120.500 0.034 0.000 2.189 233 R HA -0.070 4.270 4.340 0.000 0.000 0.223 233 R C -0.286 176.031 176.300 0.028 0.000 1.092 233 R CA 1.056 57.165 56.100 0.015 0.000 0.989 233 R CB -0.572 29.721 30.300 -0.011 0.000 0.876 233 R HN 0.447 nan 8.270 nan 0.000 0.457 234 N N -2.479 116.248 118.700 0.045 0.000 2.591 234 N HA 0.135 4.875 4.740 0.000 0.000 0.263 234 N C 0.132 175.693 175.510 0.085 0.000 1.308 234 N CA -0.740 52.340 53.050 0.050 0.000 0.837 234 N CB 1.631 40.145 38.487 0.044 0.000 1.548 234 N HN -0.232 nan 8.380 nan 0.000 0.493 235 V N 0.043 120.002 119.914 0.074 0.000 2.244 235 V HA -0.002 4.118 4.120 0.000 0.000 0.244 235 V C -1.053 175.129 176.094 0.145 0.000 1.042 235 V CA 1.718 64.085 62.300 0.113 0.000 1.006 235 V CB -1.488 30.378 31.823 0.071 0.000 0.641 235 V HN 0.697 nan 8.190 nan 0.000 0.446 236 P HA -0.150 nan 4.420 nan 0.000 0.216 236 P C 1.911 179.244 177.300 0.056 0.000 1.150 236 P CA 1.204 64.343 63.100 0.065 0.000 0.837 236 P CB -0.096 31.629 31.700 0.042 0.000 0.786 237 L N -1.062 120.195 121.223 0.056 0.000 1.994 237 L HA -0.127 4.213 4.340 0.000 0.000 0.208 237 L C 2.288 179.181 176.870 0.039 0.000 1.071 237 L CA 1.802 56.656 54.840 0.024 0.000 0.745 237 L CB -1.711 40.358 42.059 0.017 0.000 0.892 237 L HN -0.152 nan 8.230 nan 0.000 0.431 238 F N 0.848 120.784 119.950 -0.024 0.000 2.091 238 F HA -0.260 4.267 4.527 0.000 0.000 0.299 238 F C 2.374 178.173 175.800 -0.000 0.000 1.103 238 F CA 2.260 60.250 58.000 -0.018 0.000 1.228 238 F CB -0.313 38.679 39.000 -0.015 0.000 0.984 238 F HN 0.288 nan 8.300 nan 0.000 0.477 239 E N -0.527 119.682 120.200 0.015 0.000 2.110 239 E HA -0.254 4.096 4.350 0.000 0.000 0.193 239 E C 2.229 178.763 176.600 -0.110 0.000 0.988 239 E CA 1.302 57.662 56.400 -0.066 0.000 0.804 239 E CB -0.246 29.484 29.700 0.051 0.000 0.745 239 E HN 0.604 nan 8.360 nan 0.000 0.458 240 Q N -0.091 119.672 119.800 -0.062 0.000 2.119 240 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 240 Q C 2.241 178.214 176.000 -0.044 0.000 0.972 240 Q CA 1.062 56.856 55.803 -0.016 0.000 0.847 240 Q CB -0.086 28.657 28.738 0.008 0.000 0.903 240 Q HN 0.237 nan 8.270 nan 0.000 0.433 241 A N 0.922 123.640 122.820 -0.169 0.000 1.940 241 A HA -0.172 4.148 4.320 0.000 0.000 0.219 241 A C 2.028 179.518 177.584 -0.157 0.000 1.176 241 A CA 1.077 53.003 52.037 -0.185 0.000 0.631 241 A CB -0.631 18.204 19.000 -0.274 0.000 0.814 241 A HN 0.295 nan 8.150 nan 0.000 0.446 242 L N -1.237 119.803 121.223 -0.306 0.000 2.046 242 L HA -0.197 4.143 4.340 0.000 0.000 0.208 242 L C 2.565 179.396 176.870 -0.064 0.000 1.077 242 L CA 1.738 56.450 54.840 -0.215 0.000 0.747 242 L CB -0.653 41.259 42.059 -0.245 0.000 0.896 242 L HN 0.400 nan 8.230 nan 0.000 0.432 243 E N -0.091 120.100 120.200 -0.014 0.000 2.077 243 E HA -0.247 4.103 4.350 0.000 0.000 0.193 243 E C 1.948 178.610 176.600 0.104 0.000 0.989 243 E CA 1.352 57.776 56.400 0.040 0.000 0.800 243 E CB -0.174 29.558 29.700 0.054 0.000 0.746 243 E HN 0.339 nan 8.360 nan 0.000 0.452 244 F N 0.986 120.948 119.950 0.021 0.000 2.126 244 F HA -0.234 4.293 4.527 0.000 0.000 0.299 244 F C 2.004 177.791 175.800 -0.022 0.000 1.096 244 F CA 1.605 59.624 58.000 0.032 0.000 1.255 244 F CB -0.395 38.561 39.000 -0.073 0.000 0.997 244 F HN 0.013 nan 8.300 nan 0.000 0.479 245 A N 0.395 123.192 122.820 -0.039 0.000 1.930 245 A HA -0.178 4.143 4.320 0.000 0.000 0.217 245 A C 2.348 179.839 177.584 -0.154 0.000 1.175 245 A CA 1.509 53.456 52.037 -0.151 0.000 0.627 245 A CB -0.867 18.098 19.000 -0.057 0.000 0.815 245 A HN 0.468 nan 8.150 nan 0.000 0.443 246 R N 0.005 120.451 120.500 -0.091 0.000 2.127 246 R HA -0.127 4.213 4.340 0.000 0.000 0.238 246 R C 1.488 177.732 176.300 -0.093 0.000 1.134 246 R CA 1.817 57.873 56.100 -0.073 0.000 0.975 246 R CB -0.194 30.081 30.300 -0.043 0.000 0.865 246 R HN 0.449 nan 8.270 nan 0.000 0.447 247 K N -1.451 118.873 120.400 -0.126 0.000 2.487 247 K HA 0.083 4.403 4.320 0.000 0.000 0.192 247 K C 0.640 177.132 176.600 -0.181 0.000 1.027 247 K CA 0.553 56.765 56.287 -0.126 0.000 1.054 247 K CB 0.736 33.183 32.500 -0.088 0.000 0.824 247 K HN 0.512 nan 8.250 nan 0.000 0.510 248 G N 0.130 108.795 108.800 -0.226 0.000 2.229 248 G HA2 -0.173 3.787 3.960 0.000 0.000 0.189 248 G HA3 -0.173 3.787 3.960 0.000 0.000 0.189 248 G C 0.342 175.060 174.900 -0.303 0.000 1.000 248 G CA -0.468 44.511 45.100 -0.202 0.000 0.663 248 G HN 0.441 nan 8.290 nan 0.000 0.493 249 G N -0.195 108.231 108.800 -0.623 0.000 2.507 249 G HA2 0.550 4.510 3.960 0.000 0.000 0.271 249 G HA3 0.550 4.510 3.960 0.000 0.000 0.271 249 G C -0.126 174.596 174.900 -0.296 0.000 1.189 249 G CA 0.635 45.251 45.100 -0.808 0.000 0.859 249 G HN 0.397 nan 8.290 nan 0.000 0.542 250 T N 0.679 115.196 114.554 -0.062 0.000 2.902 250 T HA 0.533 4.883 4.350 0.000 0.000 0.283 250 T C 0.162 174.854 174.700 -0.014 0.000 1.009 250 T CA -0.069 61.976 62.100 -0.091 0.000 1.051 250 T CB 0.993 69.679 68.868 -0.304 0.000 0.999 250 T HN 0.589 nan 8.240 nan 0.000 0.474 251 I N -0.264 120.263 120.570 -0.072 0.000 2.582 251 I HA 0.717 4.887 4.170 0.000 0.000 0.292 251 I C -1.327 174.725 176.117 -0.108 0.000 1.066 251 I CA -1.046 60.223 61.300 -0.051 0.000 1.053 251 I CB 2.287 40.287 38.000 0.000 0.000 1.241 251 I HN 0.368 nan 8.210 nan 0.000 0.421 252 D N 6.288 126.619 120.400 -0.115 0.000 2.349 252 D HA 0.535 5.176 4.640 0.000 0.000 0.232 252 D C -0.782 175.478 176.300 -0.067 0.000 1.071 252 D CA -0.275 53.662 54.000 -0.106 0.000 0.832 252 D CB 1.362 42.090 40.800 -0.120 0.000 1.086 252 D HN 0.546 nan 8.370 nan 0.000 0.504 253 I N 2.976 123.525 120.570 -0.035 0.000 2.385 253 I HA 0.218 4.388 4.170 0.000 0.000 0.294 253 I C 0.249 176.350 176.117 -0.027 0.000 0.988 253 I CA -0.574 60.723 61.300 -0.005 0.000 1.265 253 I CB 1.793 39.800 38.000 0.012 0.000 1.388 253 I HN 0.300 nan 8.210 nan 0.000 0.480 254 T N 3.716 118.269 114.554 -0.001 0.000 2.728 254 T HA 0.065 4.415 4.350 0.000 0.000 0.296 254 T C 1.194 175.883 174.700 -0.017 0.000 0.940 254 T CA -0.544 61.563 62.100 0.011 0.000 1.013 254 T CB 1.109 70.048 68.868 0.119 0.000 0.912 254 T HN 0.803 nan 8.240 nan 0.000 0.484 255 S N 2.010 117.693 115.700 -0.028 0.000 2.474 255 S HA -0.109 4.361 4.470 0.000 0.000 0.235 255 S C 2.005 176.586 174.600 -0.032 0.000 0.997 255 S CA 0.760 58.935 58.200 -0.041 0.000 0.949 255 S CB -0.375 62.798 63.200 -0.047 0.000 0.766 255 S HN 0.691 nan 8.310 nan 0.000 0.517 256 S N 0.462 116.148 115.700 -0.024 0.000 2.593 256 S HA 0.332 4.802 4.470 0.000 0.000 0.217 256 S C 0.301 174.899 174.600 -0.003 0.000 0.966 256 S CA -0.575 57.613 58.200 -0.021 0.000 0.914 256 S CB -0.706 62.472 63.200 -0.036 0.000 0.776 256 S HN 0.529 nan 8.310 nan 0.000 0.523 257 I N 2.498 123.063 120.570 -0.008 0.000 2.339 257 I HA 0.345 4.516 4.170 0.000 0.000 0.290 257 I C -0.402 175.710 176.117 -0.008 0.000 0.994 257 I CA -0.718 60.587 61.300 0.008 0.000 1.191 257 I CB 1.884 39.879 38.000 -0.008 0.000 1.343 257 I HN 0.080 nan 8.210 nan 0.000 0.458 258 D N 3.076 123.480 120.400 0.006 0.000 2.407 258 D HA 0.152 4.792 4.640 0.000 0.000 0.208 258 D C -0.308 175.975 176.300 -0.027 0.000 1.083 258 D CA -0.034 53.955 54.000 -0.019 0.000 0.844 258 D CB 0.395 41.187 40.800 -0.014 0.000 0.967 258 D HN 0.460 nan 8.370 nan 0.000 0.506 259 E N -0.066 120.127 120.200 -0.011 0.000 2.356 259 E HA 0.254 4.604 4.350 0.000 0.000 0.275 259 E C -2.151 174.448 176.600 -0.001 0.000 0.904 259 E CA -1.824 54.566 56.400 -0.016 0.000 0.757 259 E CB 2.594 32.288 29.700 -0.009 0.000 1.232 259 E HN -0.168 nan 8.360 nan 0.000 0.442 260 P HA 0.055 nan 4.420 nan 0.000 0.251 260 P C -0.147 177.098 177.300 -0.091 0.000 1.223 260 P CA 0.328 63.405 63.100 -0.039 0.000 0.796 260 P CB 0.495 32.182 31.700 -0.022 0.000 1.068 261 V N 0.964 120.791 119.914 -0.144 0.000 2.349 261 V HA 0.538 4.658 4.120 0.000 0.000 0.284 261 V C 0.458 176.420 176.094 -0.221 0.000 1.014 261 V CA -1.373 60.768 62.300 -0.265 0.000 0.826 261 V CB 0.907 32.407 31.823 -0.538 0.000 1.009 261 V HN 0.074 nan 8.190 nan 0.000 0.431 262 A N 7.544 130.262 122.820 -0.170 0.000 2.445 262 A HA 0.515 4.835 4.320 0.000 0.000 0.242 262 A C -1.034 176.439 177.584 -0.184 0.000 1.075 262 A CA -0.824 51.134 52.037 -0.131 0.000 0.777 262 A CB 0.105 19.059 19.000 -0.076 0.000 1.013 262 A HN 0.637 nan 8.150 nan 0.000 0.493 263 P HA -0.276 nan 4.420 nan 0.000 0.214 263 P C 1.661 178.817 177.300 -0.241 0.000 1.169 263 P CA 2.744 65.747 63.100 -0.162 0.000 0.908 263 P CB -0.038 31.590 31.700 -0.121 0.000 0.791 264 A N -0.127 122.527 122.820 -0.276 0.000 1.940 264 A HA -0.272 4.049 4.320 0.000 0.000 0.219 264 A C 2.381 179.499 177.584 -0.776 0.000 1.176 264 A CA 2.037 53.783 52.037 -0.486 0.000 0.631 264 A CB -1.459 17.308 19.000 -0.388 0.000 0.814 264 A HN 0.263 nan 8.150 nan 0.000 0.446 265 E N -0.586 119.268 120.200 -0.577 0.000 2.110 265 E HA -0.136 4.214 4.350 0.000 0.000 0.193 265 E C 2.092 178.475 176.600 -0.362 0.000 0.988 265 E CA 1.039 57.142 56.400 -0.495 0.000 0.804 265 E CB -0.383 29.207 29.700 -0.184 0.000 0.745 265 E HN 0.543 nan 8.360 nan 0.000 0.458 266 G N 1.351 109.946 108.800 -0.341 0.000 2.421 266 G HA2 -0.229 3.731 3.960 0.000 0.000 0.216 266 G HA3 -0.229 3.731 3.960 0.000 0.000 0.216 266 G C 1.617 176.524 174.900 0.011 0.000 1.171 266 G CA 0.776 45.730 45.100 -0.244 0.000 0.775 266 G HN 0.227 nan 8.290 nan 0.000 0.543 267 I N 1.419 121.915 120.570 -0.124 0.000 2.163 267 I HA -0.211 3.959 4.170 0.000 0.000 0.243 267 I C 3.306 179.413 176.117 -0.017 0.000 1.085 267 I CA 1.114 62.367 61.300 -0.078 0.000 1.347 267 I CB -0.240 37.647 38.000 -0.189 0.000 1.044 267 I HN 0.249 nan 8.210 nan 0.000 0.408 268 A N 0.608 123.324 122.820 -0.173 0.000 1.933 268 A HA -0.192 4.128 4.320 0.000 0.000 0.218 268 A C 2.388 180.047 177.584 0.125 0.000 1.175 268 A CA 1.413 53.477 52.037 0.045 0.000 0.628 268 A CB -0.545 18.377 19.000 -0.129 0.000 0.814 268 A HN 0.324 nan 8.150 nan 0.000 0.444 269 R N -0.692 119.859 120.500 0.085 0.000 2.115 269 R HA -0.026 4.314 4.340 0.000 0.000 0.230 269 R C 2.460 178.864 176.300 0.174 0.000 1.111 269 R CA 0.993 57.190 56.100 0.162 0.000 0.976 269 R CB -0.387 30.051 30.300 0.230 0.000 0.870 269 R HN 0.526 nan 8.270 nan 0.000 0.445 270 A N 0.652 123.580 122.820 0.180 0.000 1.877 270 A HA -0.117 4.203 4.320 0.000 0.000 0.216 270 A C 2.320 179.955 177.584 0.084 0.000 1.186 270 A CA 1.328 53.432 52.037 0.112 0.000 0.620 270 A CB -0.546 18.509 19.000 0.092 0.000 0.822 270 A HN 0.104 nan 8.150 nan 0.000 0.443 271 V N 0.095 120.078 119.914 0.116 0.000 2.295 271 V HA -0.314 3.806 4.120 0.000 0.000 0.246 271 V C 2.566 178.703 176.094 0.072 0.000 1.049 271 V CA 2.276 64.633 62.300 0.095 0.000 1.024 271 V CB -0.940 30.971 31.823 0.147 0.000 0.648 271 V HN 0.674 nan 8.190 nan 0.000 0.447 272 Q N -0.138 119.721 119.800 0.098 0.000 2.368 272 Q HA -0.119 4.221 4.340 0.000 0.000 0.210 272 Q C 2.032 178.066 176.000 0.057 0.000 0.982 272 Q CA 1.395 57.244 55.803 0.078 0.000 0.884 272 Q CB -0.331 28.466 28.738 0.100 0.000 0.933 272 Q HN 0.682 nan 8.270 nan 0.000 0.460 273 A N -0.157 122.697 122.820 0.056 0.000 2.218 273 A HA 0.336 4.656 4.320 0.000 0.000 0.209 273 A C 1.500 179.094 177.584 0.016 0.000 1.168 273 A CA 0.693 52.751 52.037 0.035 0.000 0.804 273 A CB -0.038 18.980 19.000 0.029 0.000 0.834 273 A HN 0.426 nan 8.150 nan 0.000 0.482 274 G N -1.121 107.690 108.800 0.017 0.000 2.141 274 G HA2 -0.188 3.772 3.960 0.000 0.000 0.231 274 G HA3 -0.188 3.772 3.960 0.000 0.000 0.231 274 G C -0.002 174.898 174.900 -0.001 0.000 0.984 274 G CA 0.102 45.206 45.100 0.005 0.000 0.660 274 G HN 0.397 nan 8.290 nan 0.000 0.525 275 I N 3.136 123.709 120.570 0.005 0.000 2.325 275 I HA 0.334 4.504 4.170 0.000 0.000 0.291 275 I C -1.506 174.616 176.117 0.008 0.000 1.019 275 I CA -2.325 58.974 61.300 -0.003 0.000 1.302 275 I CB 1.244 39.238 38.000 -0.010 0.000 1.401 275 I HN -0.095 nan 8.210 nan 0.000 0.485 276 P HA 0.036 nan 4.420 nan 0.000 0.268 276 P C 0.781 178.093 177.300 0.020 0.000 1.205 276 P CA -0.100 63.005 63.100 0.009 0.000 0.771 276 P CB 0.842 32.545 31.700 0.004 0.000 0.858 277 L N 1.676 122.919 121.223 0.034 0.000 2.450 277 L HA -0.192 4.148 4.340 0.000 0.000 0.224 277 L C 2.307 179.201 176.870 0.039 0.000 1.149 277 L CA 1.307 56.178 54.840 0.051 0.000 0.816 277 L CB -0.636 41.467 42.059 0.073 0.000 0.932 277 L HN 0.432 nan 8.230 nan 0.000 0.449 278 A N -0.150 122.690 122.820 0.032 0.000 2.067 278 A HA -0.105 4.215 4.320 0.000 0.000 0.219 278 A C 2.076 179.677 177.584 0.029 0.000 1.158 278 A CA 0.929 52.989 52.037 0.038 0.000 0.661 278 A CB -0.223 18.799 19.000 0.038 0.000 0.801 278 A HN 0.357 nan 8.150 nan 0.000 0.452 279 R N -0.527 119.977 120.500 0.007 0.000 2.466 279 R HA 0.265 4.606 4.340 0.000 0.000 0.279 279 R C -1.059 175.211 176.300 -0.049 0.000 0.976 279 R CA 0.044 56.130 56.100 -0.023 0.000 1.081 279 R CB 0.420 30.701 30.300 -0.031 0.000 1.215 279 R HN 0.265 nan 8.270 nan 0.000 0.546 280 V N 0.941 120.835 119.914 -0.032 0.000 2.525 280 V HA 0.283 4.403 4.120 0.000 0.000 0.299 280 V C 0.168 176.236 176.094 -0.042 0.000 1.034 280 V CA -0.823 61.458 62.300 -0.032 0.000 0.863 280 V CB 1.827 33.655 31.823 0.009 0.000 0.999 280 V HN 0.229 nan 8.190 nan 0.000 0.423 281 T N 2.378 116.887 114.554 -0.074 0.000 2.926 281 T HA 0.901 5.251 4.350 0.000 0.000 0.289 281 T C -1.029 173.638 174.700 -0.054 0.000 1.054 281 T CA -0.863 61.199 62.100 -0.063 0.000 1.015 281 T CB 2.225 71.036 68.868 -0.095 0.000 1.167 281 T HN 0.544 nan 8.240 nan 0.000 0.526 282 L N 1.473 122.668 121.223 -0.046 0.000 2.436 282 L HA 0.772 5.112 4.340 0.000 0.000 0.268 282 L C -0.688 176.166 176.870 -0.027 0.000 0.974 282 L CA -0.101 54.707 54.840 -0.053 0.000 0.826 282 L CB 2.181 44.188 42.059 -0.087 0.000 1.291 282 L HN 1.146 nan 8.230 nan 0.000 0.406 283 S N 1.194 116.889 115.700 -0.009 0.000 2.599 283 S HA 0.560 5.030 4.470 0.000 0.000 0.287 283 S C 0.449 175.075 174.600 0.044 0.000 1.105 283 S CA -0.003 58.227 58.200 0.051 0.000 0.899 283 S CB 1.497 64.764 63.200 0.112 0.000 1.100 283 S HN 0.802 nan 8.310 nan 0.000 0.482 284 S N 0.905 116.670 115.700 0.107 0.000 2.421 284 S HA 0.069 4.539 4.470 0.000 0.000 0.224 284 S C 0.920 175.545 174.600 0.041 0.000 1.035 284 S CA 0.997 59.238 58.200 0.068 0.000 0.953 284 S CB -0.963 62.304 63.200 0.112 0.000 0.810 284 S HN 1.342 nan 8.310 nan 0.000 0.497 285 N N 0.935 119.720 118.700 0.143 0.000 2.829 285 N HA -0.111 4.630 4.740 0.000 0.000 0.250 285 N C 0.153 175.749 175.510 0.144 0.000 1.090 285 N CA 0.910 54.101 53.050 0.235 0.000 0.781 285 N CB -1.903 36.656 38.487 0.120 0.000 1.124 285 N HN 0.774 nan 8.380 nan 0.000 0.559 286 G N -0.035 108.735 108.800 -0.050 0.000 2.391 286 G HA2 0.215 4.176 3.960 0.000 0.000 0.234 286 G HA3 0.215 4.176 3.960 0.000 0.000 0.234 286 G C 0.803 175.654 174.900 -0.081 0.000 1.284 286 G CA 0.699 45.483 45.100 -0.526 0.000 0.873 286 G HN 0.629 nan 8.290 nan 0.000 0.549 287 N N -1.196 117.419 118.700 -0.142 0.000 2.936 287 N HA -0.156 4.584 4.740 0.000 0.000 0.236 287 N C 0.938 176.438 175.510 -0.017 0.000 0.930 287 N CA 1.756 54.819 53.050 0.021 0.000 0.966 287 N CB -1.234 37.349 38.487 0.160 0.000 1.090 287 N HN 1.021 nan 8.380 nan 0.000 0.592 288 G N -0.427 108.347 108.800 -0.043 0.000 2.476 288 G HA2 0.487 4.447 3.960 0.000 0.000 0.286 288 G HA3 0.487 4.447 3.960 0.000 0.000 0.286 288 G C 0.187 174.969 174.900 -0.197 0.000 1.177 288 G CA 0.210 45.138 45.100 -0.287 0.000 0.870 288 G HN 0.380 nan 8.290 nan 0.000 0.528 289 S N 0.138 115.698 115.700 -0.233 0.000 2.592 289 S HA 0.320 4.790 4.470 0.000 0.000 0.271 289 S C -0.050 174.455 174.600 -0.159 0.000 1.326 289 S CA -0.520 57.580 58.200 -0.167 0.000 1.024 289 S CB 1.393 64.498 63.200 -0.159 0.000 0.921 289 S HN 0.577 nan 8.310 nan 0.000 0.527 290 Q N 1.707 121.411 119.800 -0.159 0.000 2.788 290 Q HA 0.357 4.697 4.340 0.000 0.000 0.261 290 Q C -2.590 173.193 176.000 -0.361 0.000 1.029 290 Q CA -1.781 53.890 55.803 -0.220 0.000 0.848 290 Q CB 1.230 29.930 28.738 -0.064 0.000 1.185 290 Q HN 0.564 nan 8.270 nan 0.000 0.482 291 P HA 0.284 nan 4.420 nan 0.000 0.286 291 P C -0.954 176.009 177.300 -0.563 0.000 1.261 291 P CA -0.360 62.543 63.100 -0.329 0.000 0.821 291 P CB 0.805 32.462 31.700 -0.071 0.000 1.013 292 F N 1.651 121.571 119.950 -0.050 0.000 2.482 292 F HA 0.497 5.024 4.527 0.000 0.000 0.331 292 F C -0.024 175.684 175.800 -0.154 0.000 1.115 292 F CA -0.442 57.591 58.000 0.054 0.000 0.955 292 F CB 1.299 40.362 39.000 0.105 0.000 1.136 292 F HN 0.120 nan 8.300 nan 0.000 0.452 293 F N 1.815 121.891 119.950 0.210 0.000 2.495 293 F HA 0.320 4.847 4.527 0.000 0.000 0.327 293 F C 0.347 176.196 175.800 0.082 0.000 1.103 293 F CA -1.138 56.920 58.000 0.096 0.000 0.949 293 F CB 1.179 40.174 39.000 -0.009 0.000 1.142 293 F HN 0.488 nan 8.300 nan 0.000 0.457 294 D N 0.541 121.044 120.400 0.170 0.000 2.249 294 D HA -0.016 4.624 4.640 0.000 0.000 0.269 294 D C 0.882 177.239 176.300 0.094 0.000 1.220 294 D CA 0.109 54.174 54.000 0.109 0.000 1.016 294 D CB 0.153 40.987 40.800 0.057 0.000 1.133 294 D HN 0.403 nan 8.370 nan 0.000 0.533 295 D N -0.386 120.049 120.400 0.058 0.000 2.103 295 D HA -0.175 4.466 4.640 0.000 0.000 0.190 295 D C 0.936 177.250 176.300 0.024 0.000 0.997 295 D CA 1.438 55.461 54.000 0.039 0.000 0.833 295 D CB -0.176 40.641 40.800 0.027 0.000 0.961 295 D HN 0.652 nan 8.370 nan 0.000 0.447 296 E N 0.007 120.220 120.200 0.021 0.000 2.311 296 E HA 0.363 4.713 4.350 0.000 0.000 0.198 296 E C 0.818 177.413 176.600 -0.008 0.000 1.115 296 E CA 0.088 56.491 56.400 0.006 0.000 1.140 296 E CB 0.031 29.738 29.700 0.012 0.000 1.204 296 E HN 0.221 nan 8.360 nan 0.000 0.446 297 G N 2.176 110.954 108.800 -0.037 0.000 2.283 297 G HA2 -0.266 3.694 3.960 0.000 0.000 0.280 297 G HA3 -0.266 3.694 3.960 0.000 0.000 0.280 297 G C -0.357 174.624 174.900 0.136 0.000 1.029 297 G CA -0.135 44.883 45.100 -0.137 0.000 0.840 297 G HN 0.284 nan 8.290 nan 0.000 0.505 298 N N -0.244 118.554 118.700 0.163 0.000 2.426 298 N HA 0.381 5.121 4.740 0.000 0.000 0.275 298 N C 0.344 175.870 175.510 0.026 0.000 1.019 298 N CA -0.580 52.545 53.050 0.126 0.000 0.941 298 N CB 1.723 40.239 38.487 0.048 0.000 1.123 298 N HN 0.345 nan 8.380 nan 0.000 0.486 299 L N 2.421 123.534 121.223 -0.184 0.000 2.562 299 L HA 0.011 4.352 4.340 0.000 0.000 0.271 299 L C 1.676 178.394 176.870 -0.253 0.000 1.167 299 L CA 0.341 54.820 54.840 -0.602 0.000 0.917 299 L CB 0.376 42.019 42.059 -0.694 0.000 1.187 299 L HN 0.707 nan 8.230 nan 0.000 0.482 300 T N 1.203 115.653 114.554 -0.174 0.000 3.004 300 T HA 0.041 4.391 4.350 0.000 0.000 0.243 300 T C 0.611 175.341 174.700 0.050 0.000 1.020 300 T CA 0.203 62.288 62.100 -0.025 0.000 1.145 300 T CB -0.085 68.800 68.868 0.029 0.000 0.876 300 T HN 0.664 nan 8.240 nan 0.000 0.449 301 H N -0.414 118.645 119.070 -0.018 0.000 2.894 301 H HA 0.679 5.235 4.556 0.000 0.000 0.367 301 H C -1.969 173.416 175.328 0.096 0.000 1.144 301 H CA -1.061 55.022 56.048 0.057 0.000 1.180 301 H CB 2.254 32.060 29.762 0.074 0.000 1.758 301 H HN 0.329 nan 8.280 nan 0.000 0.541 302 I N 3.350 123.529 120.570 -0.650 0.000 2.619 302 I HA 0.551 4.721 4.170 0.000 0.000 0.292 302 I C -0.794 175.021 176.117 -0.504 0.000 1.100 302 I CA -0.370 60.641 61.300 -0.482 0.000 1.043 302 I CB 1.904 39.745 38.000 -0.265 0.000 1.239 302 I HN 0.759 nan 8.210 nan 0.000 0.420 303 G N 5.022 113.653 108.800 -0.282 0.000 2.727 303 G HA2 0.592 4.552 3.960 0.000 0.000 0.289 303 G HA3 0.592 4.552 3.960 0.000 0.000 0.289 303 G C -2.095 172.757 174.900 -0.079 0.000 1.418 303 G CA -0.470 44.559 45.100 -0.118 0.000 0.818 303 G HN 0.426 nan 8.290 nan 0.000 0.486 304 V N -0.005 119.881 119.914 -0.047 0.000 2.495 304 V HA 0.762 4.882 4.120 0.000 0.000 0.298 304 V C 0.382 176.440 176.094 -0.060 0.000 1.031 304 V CA -0.277 61.987 62.300 -0.061 0.000 0.871 304 V CB 1.187 32.977 31.823 -0.055 0.000 0.988 304 V HN 1.396 nan 8.190 nan 0.000 0.432 305 A N 4.639 127.402 122.820 -0.094 0.000 2.340 305 A HA 0.850 5.170 4.320 0.000 0.000 0.268 305 A C 0.492 177.923 177.584 -0.254 0.000 1.100 305 A CA 0.375 52.332 52.037 -0.132 0.000 0.803 305 A CB 0.872 19.797 19.000 -0.125 0.000 1.043 305 A HN 1.362 nan 8.150 nan 0.000 0.488 306 G N -0.850 107.789 108.800 -0.268 0.000 2.887 306 G HA2 0.545 4.506 3.960 0.000 0.000 0.277 306 G HA3 0.545 4.506 3.960 0.000 0.000 0.277 306 G C -0.345 174.229 174.900 -0.545 0.000 1.346 306 G CA -0.452 44.414 45.100 -0.391 0.000 1.058 306 G HN 0.515 nan 8.290 nan 0.000 0.535 307 F N -0.018 119.974 119.950 0.070 0.000 2.721 307 F HA 0.153 4.681 4.527 0.000 0.000 0.301 307 F C 2.637 178.478 175.800 0.068 0.000 1.096 307 F CA 0.276 58.321 58.000 0.076 0.000 1.308 307 F CB 0.514 39.570 39.000 0.094 0.000 1.086 307 F HN 0.472 nan 8.300 nan 0.000 0.587 308 E N 0.729 121.037 120.200 0.179 0.000 2.209 308 E HA -0.209 4.141 4.350 0.000 0.000 0.196 308 E C 1.543 178.192 176.600 0.081 0.000 0.993 308 E CA 1.923 58.401 56.400 0.130 0.000 0.819 308 E CB -1.311 28.444 29.700 0.091 0.000 0.745 308 E HN 0.447 nan 8.360 nan 0.000 0.477 309 T N -0.326 114.257 114.554 0.048 0.000 3.007 309 T HA 0.007 4.357 4.350 0.000 0.000 0.270 309 T C 2.153 176.845 174.700 -0.013 0.000 1.107 309 T CA 0.697 62.803 62.100 0.010 0.000 1.118 309 T CB -0.352 68.509 68.868 -0.010 0.000 0.889 309 T HN 0.084 nan 8.240 nan 0.000 0.506 310 L N -0.113 121.115 121.223 0.008 0.000 1.961 310 L HA 0.009 4.349 4.340 0.000 0.000 0.210 310 L C 2.580 179.356 176.870 -0.156 0.000 1.072 310 L CA 1.151 55.931 54.840 -0.100 0.000 0.749 310 L CB -0.761 41.233 42.059 -0.109 0.000 0.889 310 L HN 0.214 nan 8.230 nan 0.000 0.432 311 L N 0.092 121.299 121.223 -0.026 0.000 2.042 311 L HA -0.238 4.102 4.340 0.000 0.000 0.210 311 L C 2.479 179.359 176.870 0.017 0.000 1.076 311 L CA 1.769 56.644 54.840 0.058 0.000 0.749 311 L CB -0.550 41.629 42.059 0.201 0.000 0.893 311 L HN 0.248 nan 8.230 nan 0.000 0.432 312 E N -1.316 118.892 120.200 0.013 0.000 2.118 312 E HA -0.228 4.122 4.350 0.000 0.000 0.195 312 E C 1.913 178.495 176.600 -0.029 0.000 0.992 312 E CA 1.784 58.185 56.400 0.002 0.000 0.804 312 E CB -0.394 29.309 29.700 0.004 0.000 0.741 312 E HN 0.568 nan 8.360 nan 0.000 0.458 313 T N 1.079 115.593 114.554 -0.066 0.000 2.746 313 T HA -0.134 4.216 4.350 0.000 0.000 0.267 313 T C 2.157 176.786 174.700 -0.118 0.000 1.039 313 T CA 1.085 63.122 62.100 -0.105 0.000 1.142 313 T CB -0.264 68.521 68.868 -0.138 0.000 0.866 313 T HN -0.017 nan 8.240 nan 0.000 0.444 314 V N 1.653 121.504 119.914 -0.105 0.000 2.255 314 V HA -0.258 3.862 4.120 0.000 0.000 0.247 314 V C 2.679 178.749 176.094 -0.041 0.000 1.051 314 V CA 1.765 64.017 62.300 -0.080 0.000 1.018 314 V CB -0.758 31.040 31.823 -0.041 0.000 0.641 314 V HN 0.523 nan 8.190 nan 0.000 0.445 315 Q N -0.518 119.274 119.800 -0.013 0.000 2.045 315 Q HA -0.218 4.122 4.340 0.000 0.000 0.206 315 Q C 2.330 178.335 176.000 0.007 0.000 0.991 315 Q CA 2.208 58.013 55.803 0.003 0.000 0.851 315 Q CB -0.517 28.229 28.738 0.014 0.000 0.911 315 Q HN 0.542 nan 8.270 nan 0.000 0.418 316 V N 1.209 121.126 119.914 0.005 0.000 2.332 316 V HA -0.280 3.840 4.120 0.000 0.000 0.248 316 V C 2.261 178.418 176.094 0.105 0.000 1.055 316 V CA 1.615 63.943 62.300 0.047 0.000 1.038 316 V CB -0.581 31.272 31.823 0.049 0.000 0.651 316 V HN 0.341 nan 8.190 nan 0.000 0.450 317 L N -0.728 120.490 121.223 -0.008 0.000 1.989 317 L HA -0.193 4.147 4.340 0.000 0.000 0.211 317 L C 2.497 179.392 176.870 0.041 0.000 1.071 317 L CA 1.452 56.209 54.840 -0.138 0.000 0.749 317 L CB -0.547 41.246 42.059 -0.444 0.000 0.890 317 L HN 0.184 nan 8.230 nan 0.000 0.431 318 V N 0.266 120.215 119.914 0.057 0.000 2.237 318 V HA -0.338 3.783 4.120 0.000 0.000 0.245 318 V C 2.565 178.720 176.094 0.102 0.000 1.046 318 V CA 2.296 64.667 62.300 0.119 0.000 1.007 318 V CB -0.588 31.267 31.823 0.053 0.000 0.638 318 V HN 0.540 nan 8.190 nan 0.000 0.445 319 K N 0.071 120.506 120.400 0.058 0.000 1.969 319 K HA -0.251 4.069 4.320 0.000 0.000 0.216 319 K C 1.661 178.265 176.600 0.006 0.000 1.048 319 K CA 2.435 58.740 56.287 0.030 0.000 0.948 319 K CB -0.455 32.054 32.500 0.015 0.000 0.726 319 K HN 0.396 nan 8.250 nan 0.000 0.442 320 D N -1.028 119.360 120.400 -0.020 0.000 2.346 320 D HA -0.009 4.631 4.640 0.000 0.000 0.206 320 D C 0.912 177.017 176.300 -0.326 0.000 1.001 320 D CA 0.683 54.569 54.000 -0.190 0.000 0.871 320 D CB 0.210 40.834 40.800 -0.293 0.000 0.943 320 D HN 0.347 nan 8.370 nan 0.000 0.518 321 Y N 0.278 120.594 120.300 0.028 0.000 2.507 321 Y HA 0.103 4.653 4.550 0.000 0.000 0.254 321 Y C 0.261 176.338 175.900 0.294 0.000 1.171 321 Y CA -0.334 57.830 58.100 0.107 0.000 1.238 321 Y CB 0.569 38.999 38.460 -0.049 0.000 1.148 321 Y HN -0.212 nan 8.280 nan 0.000 0.525 322 D N -0.932 119.640 120.400 0.286 0.000 2.981 322 D HA -0.238 4.402 4.640 0.000 0.000 0.223 322 D C -0.764 175.727 176.300 0.318 0.000 1.151 322 D CA 0.421 54.563 54.000 0.237 0.000 0.827 322 D CB -1.531 39.363 40.800 0.156 0.000 1.101 322 D HN 0.083 nan 8.370 nan 0.000 0.426 323 F N 0.824 120.822 119.950 0.080 0.000 2.399 323 F HA 0.490 5.017 4.527 0.000 0.000 0.328 323 F C 1.289 177.111 175.800 0.038 0.000 1.084 323 F CA -0.461 57.575 58.000 0.060 0.000 1.053 323 F CB 1.361 40.393 39.000 0.053 0.000 1.209 323 F HN 0.020 nan 8.300 nan 0.000 0.502 324 S N 2.306 118.084 115.700 0.130 0.000 2.601 324 S HA 0.351 4.822 4.470 0.000 0.000 0.271 324 S C 1.238 175.905 174.600 0.111 0.000 1.305 324 S CA -0.679 57.581 58.200 0.099 0.000 1.022 324 S CB 0.560 63.799 63.200 0.064 0.000 0.940 324 S HN 0.561 nan 8.310 nan 0.000 0.525 325 I N 1.472 122.044 120.570 0.003 0.000 2.264 325 I HA -0.176 3.995 4.170 0.000 0.000 0.248 325 I C 2.735 178.811 176.117 -0.070 0.000 1.111 325 I CA 1.070 62.279 61.300 -0.151 0.000 1.382 325 I CB -0.773 36.865 38.000 -0.604 0.000 1.060 325 I HN 0.719 nan 8.210 nan 0.000 0.418 326 S N 0.693 116.429 115.700 0.060 0.000 2.359 326 S HA -0.231 4.239 4.470 0.000 0.000 0.222 326 S C 1.643 176.322 174.600 0.131 0.000 1.038 326 S CA 1.898 60.197 58.200 0.165 0.000 1.051 326 S CB -0.257 63.070 63.200 0.213 0.000 0.944 326 S HN 0.424 nan 8.310 nan 0.000 0.433 327 D N 1.167 121.644 120.400 0.127 0.000 2.117 327 D HA -0.001 4.639 4.640 0.000 0.000 0.197 327 D C 2.062 178.522 176.300 0.267 0.000 0.987 327 D CA 1.207 55.298 54.000 0.153 0.000 0.829 327 D CB -0.524 40.292 40.800 0.027 0.000 0.961 327 D HN 0.385 nan 8.370 nan 0.000 0.460 328 A N 0.214 123.218 122.820 0.307 0.000 2.019 328 A HA -0.106 4.214 4.320 0.000 0.000 0.219 328 A C 2.227 179.861 177.584 0.083 0.000 1.164 328 A CA 0.892 53.048 52.037 0.198 0.000 0.644 328 A CB -0.568 18.501 19.000 0.114 0.000 0.805 328 A HN 0.253 nan 8.150 nan 0.000 0.449 329 L N -1.427 119.853 121.223 0.095 0.000 2.446 329 L HA -0.012 4.328 4.340 0.000 0.000 0.219 329 L C 2.547 179.478 176.870 0.101 0.000 1.116 329 L CA 0.173 55.075 54.840 0.102 0.000 0.844 329 L CB -0.364 41.779 42.059 0.140 0.000 0.970 329 L HN 0.317 nan 8.230 nan 0.000 0.457 330 R N 0.811 121.372 120.500 0.103 0.000 2.112 330 R HA -0.191 4.149 4.340 0.000 0.000 0.242 330 R C -0.488 175.852 176.300 0.068 0.000 1.137 330 R CA 1.683 57.838 56.100 0.092 0.000 0.944 330 R CB -1.974 28.381 30.300 0.092 0.000 0.857 330 R HN 0.314 nan 8.270 nan 0.000 0.435 331 P HA -0.117 nan 4.420 nan 0.000 0.226 331 P C 0.911 178.206 177.300 -0.008 0.000 1.146 331 P CA 1.343 64.449 63.100 0.009 0.000 0.773 331 P CB 0.035 31.725 31.700 -0.016 0.000 0.772 332 L N -2.455 118.767 121.223 -0.003 0.000 2.858 332 L HA 0.158 4.498 4.340 0.000 0.000 0.251 332 L C 1.556 178.507 176.870 0.134 0.000 1.149 332 L CA 0.476 55.314 54.840 -0.004 0.000 0.955 332 L CB 0.034 41.971 42.059 -0.204 0.000 1.289 332 L HN 0.109 nan 8.230 nan 0.000 0.542 333 T N -5.242 109.394 114.554 0.136 0.000 2.964 333 T HA 0.009 4.359 4.350 0.000 0.000 0.161 333 T C 1.710 176.479 174.700 0.114 0.000 0.859 333 T CA 0.590 62.785 62.100 0.159 0.000 1.015 333 T CB -0.387 68.594 68.868 0.187 0.000 2.138 333 T HN 0.039 nan 8.240 nan 0.000 0.367 334 S N 1.985 117.747 115.700 0.103 0.000 2.370 334 S HA -0.136 4.335 4.470 0.000 0.000 0.226 334 S C 2.267 176.914 174.600 0.078 0.000 1.033 334 S CA 1.787 60.037 58.200 0.084 0.000 1.011 334 S CB -1.325 61.923 63.200 0.080 0.000 0.852 334 S HN 0.483 nan 8.310 nan 0.000 0.457 335 S N 1.449 117.195 115.700 0.077 0.000 2.368 335 S HA -0.016 4.454 4.470 0.000 0.000 0.224 335 S C 1.997 176.657 174.600 0.100 0.000 1.029 335 S CA 1.250 59.495 58.200 0.075 0.000 0.988 335 S CB -0.601 62.630 63.200 0.051 0.000 0.838 335 S HN 0.472 nan 8.310 nan 0.000 0.462 336 V N 2.117 122.085 119.914 0.091 0.000 2.270 336 V HA -0.143 3.977 4.120 0.000 0.000 0.245 336 V C 2.692 178.851 176.094 0.109 0.000 1.043 336 V CA 1.635 64.002 62.300 0.112 0.000 1.014 336 V CB -1.325 30.553 31.823 0.092 0.000 0.645 336 V HN 0.528 nan 8.190 nan 0.000 0.447 337 A N 0.712 123.575 122.820 0.071 0.000 1.978 337 A HA -0.097 4.223 4.320 0.000 0.000 0.220 337 A C 2.378 179.972 177.584 0.017 0.000 1.170 337 A CA 2.003 54.055 52.037 0.024 0.000 0.636 337 A CB -1.171 17.849 19.000 0.034 0.000 0.810 337 A HN 0.544 nan 8.150 nan 0.000 0.448 338 G N -1.430 107.406 108.800 0.060 0.000 2.402 338 G HA2 -0.167 3.793 3.960 0.000 0.000 0.216 338 G HA3 -0.167 3.793 3.960 0.000 0.000 0.216 338 G C 1.452 176.394 174.900 0.069 0.000 1.162 338 G CA 1.062 46.195 45.100 0.055 0.000 0.777 338 G HN 0.496 nan 8.290 nan 0.000 0.539 339 F N 1.037 120.972 119.950 -0.026 0.000 2.146 339 F HA 0.151 4.678 4.527 0.000 0.000 0.298 339 F C 2.045 177.813 175.800 -0.053 0.000 1.096 339 F CA 1.062 59.045 58.000 -0.028 0.000 1.275 339 F CB 0.011 39.005 39.000 -0.010 0.000 1.008 339 F HN -0.011 nan 8.300 nan 0.000 0.480 340 L N 0.677 121.851 121.223 -0.082 0.000 2.611 340 L HA 0.064 4.405 4.340 0.000 0.000 0.229 340 L C -0.031 176.686 176.870 -0.255 0.000 1.137 340 L CA 0.068 54.768 54.840 -0.234 0.000 0.901 340 L CB -0.843 41.121 42.059 -0.159 0.000 1.098 340 L HN 0.175 nan 8.230 nan 0.000 0.456 341 N N 0.812 119.399 118.700 -0.188 0.000 2.725 341 N HA -0.186 4.554 4.740 0.000 0.000 0.251 341 N C -0.427 174.976 175.510 -0.179 0.000 1.031 341 N CA 0.793 53.749 53.050 -0.157 0.000 0.720 341 N CB -1.758 36.631 38.487 -0.162 0.000 0.930 341 N HN 0.335 nan 8.380 nan 0.000 0.543 342 L N 0.604 121.716 121.223 -0.184 0.000 2.385 342 L HA 0.176 4.516 4.340 0.000 0.000 0.285 342 L C 0.712 177.535 176.870 -0.077 0.000 1.125 342 L CA -0.167 54.541 54.840 -0.220 0.000 0.890 342 L CB 0.283 42.151 42.059 -0.318 0.000 1.251 342 L HN -0.044 nan 8.230 nan 0.000 0.445 343 T N 2.092 116.620 114.554 -0.045 0.000 2.870 343 T HA 0.304 4.654 4.350 0.000 0.000 0.300 343 T C 1.236 175.967 174.700 0.051 0.000 0.989 343 T CA 0.668 62.773 62.100 0.009 0.000 1.139 343 T CB 1.173 70.049 68.868 0.014 0.000 0.920 343 T HN 0.975 nan 8.240 nan 0.000 0.537 344 G N 2.293 111.122 108.800 0.048 0.000 2.157 344 G HA2 -0.201 3.759 3.960 0.000 0.000 0.248 344 G HA3 -0.201 3.759 3.960 0.000 0.000 0.248 344 G C 0.072 175.018 174.900 0.076 0.000 0.979 344 G CA -0.134 45.004 45.100 0.063 0.000 0.650 344 G HN 0.577 nan 8.290 nan 0.000 0.529 345 K N -0.701 119.743 120.400 0.073 0.000 2.350 345 K HA 0.722 5.042 4.320 0.000 0.000 0.241 345 K C 1.232 177.877 176.600 0.075 0.000 0.994 345 K CA -0.243 56.096 56.287 0.087 0.000 0.839 345 K CB 1.084 33.647 32.500 0.104 0.000 1.244 345 K HN 1.198 nan 8.250 nan 0.000 0.443 346 G N 0.586 109.441 108.800 0.092 0.000 2.189 346 G HA2 -0.301 3.660 3.960 0.000 0.000 0.267 346 G HA3 -0.301 3.660 3.960 0.000 0.000 0.267 346 G C -0.265 174.690 174.900 0.091 0.000 0.975 346 G CA 0.646 45.805 45.100 0.098 0.000 0.644 346 G HN 0.516 nan 8.290 nan 0.000 0.537 347 E N -1.070 119.176 120.200 0.078 0.000 2.343 347 E HA 0.535 4.885 4.350 0.000 0.000 0.278 347 E C -0.738 175.900 176.600 0.062 0.000 0.910 347 E CA -0.950 55.493 56.400 0.072 0.000 0.757 347 E CB 1.808 31.543 29.700 0.060 0.000 1.218 347 E HN 0.167 nan 8.360 nan 0.000 0.435 348 I N 4.200 124.807 120.570 0.062 0.000 2.269 348 I HA 0.226 4.396 4.170 0.000 0.000 0.293 348 I C -0.822 175.317 176.117 0.036 0.000 1.106 348 I CA 0.211 61.540 61.300 0.048 0.000 1.248 348 I CB -0.096 37.934 38.000 0.049 0.000 1.444 348 I HN 0.170 nan 8.210 nan 0.000 0.497 349 L N 7.294 128.536 121.223 0.032 0.000 2.409 349 L HA 0.586 4.926 4.340 0.000 0.000 0.262 349 L C -2.553 174.330 176.870 0.022 0.000 0.992 349 L CA -2.296 52.559 54.840 0.025 0.000 0.817 349 L CB 1.961 44.036 42.059 0.026 0.000 1.350 349 L HN 0.178 nan 8.230 nan 0.000 0.411 350 P HA 0.096 nan 4.420 nan 0.000 0.265 350 P C 0.833 178.146 177.300 0.021 0.000 1.187 350 P CA 0.899 64.009 63.100 0.018 0.000 0.766 350 P CB 0.738 32.447 31.700 0.014 0.000 0.820 351 G N 1.256 110.070 108.800 0.024 0.000 2.268 351 G HA2 -0.230 3.730 3.960 0.000 0.000 0.240 351 G HA3 -0.230 3.730 3.960 0.000 0.000 0.240 351 G C 0.522 175.440 174.900 0.031 0.000 1.010 351 G CA -0.201 44.914 45.100 0.026 0.000 0.618 351 G HN 0.542 nan 8.290 nan 0.000 0.516 352 N N 1.511 120.231 118.700 0.033 0.000 2.379 352 N HA 0.459 5.199 4.740 0.000 0.000 0.260 352 N C -0.284 175.252 175.510 0.042 0.000 1.254 352 N CA -0.367 52.708 53.050 0.041 0.000 0.958 352 N CB 0.311 38.824 38.487 0.044 0.000 1.208 352 N HN 0.203 nan 8.380 nan 0.000 0.532 353 D N -0.006 120.426 120.400 0.054 0.000 2.345 353 D HA 0.197 4.837 4.640 0.000 0.000 0.247 353 D C -0.238 176.091 176.300 0.048 0.000 1.108 353 D CA -0.174 53.858 54.000 0.053 0.000 0.894 353 D CB 0.624 41.466 40.800 0.071 0.000 1.203 353 D HN 0.459 nan 8.370 nan 0.000 0.430 354 A N 2.594 125.438 122.820 0.039 0.000 3.048 354 A HA 0.101 4.421 4.320 0.000 0.000 0.264 354 A C -0.463 177.159 177.584 0.064 0.000 1.796 354 A CA -0.206 51.851 52.037 0.033 0.000 1.445 354 A CB -0.418 18.589 19.000 0.012 0.000 1.074 354 A HN 0.227 nan 8.150 nan 0.000 0.621 355 D N 1.367 121.807 120.400 0.066 0.000 2.460 355 D HA 0.615 5.255 4.640 0.000 0.000 0.232 355 D C -0.486 175.854 176.300 0.067 0.000 1.079 355 D CA 0.317 54.363 54.000 0.076 0.000 0.864 355 D CB 1.119 41.964 40.800 0.075 0.000 1.048 355 D HN 0.367 nan 8.370 nan 0.000 0.523 356 L N 1.034 122.314 121.223 0.095 0.000 2.469 356 L HA 0.552 4.892 4.340 0.000 0.000 0.256 356 L C -0.827 176.099 176.870 0.095 0.000 1.006 356 L CA -0.901 53.985 54.840 0.076 0.000 0.832 356 L CB 2.077 44.171 42.059 0.058 0.000 1.421 356 L HN 0.012 nan 8.230 nan 0.000 0.410 357 L N 1.704 122.941 121.223 0.023 0.000 2.346 357 L HA 0.698 5.038 4.340 0.000 0.000 0.274 357 L C -0.868 176.032 176.870 0.050 0.000 1.007 357 L CA -1.027 53.806 54.840 -0.011 0.000 0.818 357 L CB 2.220 44.179 42.059 -0.167 0.000 1.284 357 L HN 0.211 nan 8.230 nan 0.000 0.424 358 V N 3.693 123.651 119.914 0.073 0.000 2.347 358 V HA 0.497 4.617 4.120 0.000 0.000 0.280 358 V C 0.120 176.242 176.094 0.047 0.000 1.021 358 V CA -0.212 62.140 62.300 0.087 0.000 0.847 358 V CB 1.427 33.327 31.823 0.128 0.000 0.990 358 V HN 0.722 nan 8.190 nan 0.000 0.444 359 M N 3.087 122.716 119.600 0.049 0.000 2.716 359 M HA 0.515 4.996 4.480 0.000 0.000 0.307 359 M C 0.332 176.660 176.300 0.047 0.000 1.223 359 M CA -0.590 54.732 55.300 0.037 0.000 0.871 359 M CB 2.718 35.334 32.600 0.025 0.000 1.739 359 M HN 0.733 nan 8.290 nan 0.000 0.475 360 T N -2.320 112.258 114.554 0.039 0.000 2.849 360 T HA 0.312 4.662 4.350 0.000 0.000 0.284 360 T C -2.097 172.627 174.700 0.039 0.000 1.004 360 T CA -1.465 60.660 62.100 0.041 0.000 1.021 360 T CB 0.391 69.279 68.868 0.035 0.000 1.013 360 T HN 0.382 nan 8.240 nan 0.000 0.527 361 P HA -0.047 nan 4.420 nan 0.000 0.221 361 P C 0.519 177.831 177.300 0.020 0.000 1.145 361 P CA 1.010 64.133 63.100 0.039 0.000 0.795 361 P CB -0.126 31.605 31.700 0.052 0.000 0.775 362 E N -0.411 119.802 120.200 0.022 0.000 2.437 362 E HA 0.230 4.580 4.350 0.000 0.000 0.189 362 E C 0.395 177.005 176.600 0.016 0.000 1.054 362 E CA -0.162 56.249 56.400 0.017 0.000 0.874 362 E CB -0.687 29.026 29.700 0.021 0.000 1.011 362 E HN 0.050 nan 8.360 nan 0.000 0.474 363 L N -0.011 121.220 121.223 0.014 0.000 3.600 363 L HA -0.243 4.097 4.340 0.000 0.000 0.424 363 L C -0.290 176.603 176.870 0.039 0.000 1.260 363 L CA 0.283 55.136 54.840 0.021 0.000 0.883 363 L CB -1.562 40.507 42.059 0.017 0.000 1.895 363 L HN 0.223 nan 8.230 nan 0.000 0.827 364 R N 0.406 120.927 120.500 0.035 0.000 2.393 364 R HA 0.666 5.006 4.340 0.000 0.000 0.310 364 R C 0.220 176.539 176.300 0.032 0.000 0.968 364 R CA -0.978 55.145 56.100 0.038 0.000 0.867 364 R CB 1.762 32.082 30.300 0.033 0.000 1.124 364 R HN 0.113 nan 8.270 nan 0.000 0.450 365 I N 2.519 123.108 120.570 0.031 0.000 2.618 365 I HA -0.109 4.061 4.170 0.000 0.000 0.284 365 I C 1.205 177.326 176.117 0.007 0.000 1.146 365 I CA 0.845 62.150 61.300 0.009 0.000 1.425 365 I CB 0.771 38.769 38.000 -0.004 0.000 1.383 365 I HN 0.732 nan 8.210 nan 0.000 0.562 366 E N 3.634 123.836 120.200 0.004 0.000 2.357 366 E HA 0.132 4.483 4.350 0.000 0.000 0.202 366 E C -0.240 176.349 176.600 -0.018 0.000 0.855 366 E CA 0.185 56.587 56.400 0.004 0.000 1.048 366 E CB 0.611 30.323 29.700 0.020 0.000 1.037 366 E HN 0.603 nan 8.360 nan 0.000 0.499 367 Q N 0.271 120.061 119.800 -0.017 0.000 2.433 367 Q HA 0.610 4.950 4.340 0.000 0.000 0.279 367 Q C -1.266 174.679 176.000 -0.093 0.000 1.105 367 Q CA -0.853 54.900 55.803 -0.082 0.000 0.815 367 Q CB 3.369 32.089 28.738 -0.031 0.000 1.403 367 Q HN -0.099 nan 8.270 nan 0.000 0.435 368 V N 1.479 121.249 119.914 -0.239 0.000 2.777 368 V HA 0.394 4.514 4.120 0.000 0.000 0.306 368 V C -1.749 174.126 176.094 -0.367 0.000 1.112 368 V CA -0.784 61.412 62.300 -0.173 0.000 0.917 368 V CB 1.506 33.245 31.823 -0.141 0.000 1.018 368 V HN 0.649 nan 8.190 nan 0.000 0.426 369 Y N 2.275 122.553 120.300 -0.037 0.000 2.393 369 Y HA 0.799 5.349 4.550 0.000 0.000 0.341 369 Y C 0.354 176.239 175.900 -0.024 0.000 0.988 369 Y CA -0.634 57.452 58.100 -0.024 0.000 1.078 369 Y CB 2.274 40.727 38.460 -0.012 0.000 1.203 369 Y HN 0.736 nan 8.280 nan 0.000 0.453 370 A N 2.988 125.870 122.820 0.103 0.000 2.335 370 A HA 0.690 5.010 4.320 0.000 0.000 0.304 370 A C -0.027 177.594 177.584 0.062 0.000 1.118 370 A CA -1.115 50.958 52.037 0.059 0.000 0.757 370 A CB 0.388 19.393 19.000 0.008 0.000 1.188 370 A HN 0.957 nan 8.150 nan 0.000 0.460 371 R N 1.528 122.065 120.500 0.061 0.000 3.405 371 R HA -0.239 4.101 4.340 0.000 0.000 0.258 371 R C 1.192 177.523 176.300 0.052 0.000 1.030 371 R CA 1.381 57.508 56.100 0.045 0.000 0.691 371 R CB -1.870 28.444 30.300 0.022 0.000 1.093 371 R HN 2.441 nan 8.270 nan 0.000 0.448 372 G N -0.623 108.229 108.800 0.087 0.000 2.189 372 G HA2 -0.421 3.539 3.960 0.000 0.000 0.267 372 G HA3 -0.421 3.539 3.960 0.000 0.000 0.267 372 G C 0.099 175.107 174.900 0.179 0.000 0.975 372 G CA 0.714 45.877 45.100 0.105 0.000 0.644 372 G HN 0.447 nan 8.290 nan 0.000 0.537 373 K N 0.221 120.708 120.400 0.146 0.000 2.159 373 K HA 0.599 4.919 4.320 0.000 0.000 0.266 373 K C 0.072 176.697 176.600 0.041 0.000 0.975 373 K CA -1.101 55.243 56.287 0.096 0.000 0.865 373 K CB 0.873 33.387 32.500 0.023 0.000 1.087 373 K HN 0.153 nan 8.250 nan 0.000 0.446 374 L N 5.915 127.111 121.223 -0.045 0.000 2.433 374 L HA 0.057 4.397 4.340 0.000 0.000 0.275 374 L C 0.550 177.280 176.870 -0.233 0.000 1.128 374 L CA 0.608 55.247 54.840 -0.334 0.000 0.875 374 L CB 0.487 42.377 42.059 -0.282 0.000 1.171 374 L HN 0.817 nan 8.230 nan 0.000 0.463 375 M N 4.493 123.930 119.600 -0.272 0.000 2.538 375 M HA 0.291 4.771 4.480 0.000 0.000 0.259 375 M C -0.237 175.972 176.300 -0.151 0.000 1.217 375 M CA 0.409 55.611 55.300 -0.164 0.000 1.131 375 M CB 0.239 32.761 32.600 -0.130 0.000 1.382 375 M HN 0.326 nan 8.290 nan 0.000 0.520 376 V N 0.979 120.774 119.914 -0.198 0.000 2.686 376 V HA 0.455 4.576 4.120 0.000 0.000 0.306 376 V C -0.636 175.360 176.094 -0.163 0.000 1.065 376 V CA -0.994 61.219 62.300 -0.146 0.000 0.894 376 V CB 3.179 34.929 31.823 -0.121 0.000 1.004 376 V HN 0.128 nan 8.190 nan 0.000 0.424 377 K N 2.558 122.896 120.400 -0.105 0.000 2.471 377 K HA 0.406 4.726 4.320 0.000 0.000 0.252 377 K C -0.772 175.802 176.600 -0.043 0.000 0.938 377 K CA -0.477 55.762 56.287 -0.080 0.000 0.796 377 K CB 1.380 33.839 32.500 -0.069 0.000 1.161 377 K HN 0.795 nan 8.250 nan 0.000 0.425 378 D N 2.596 122.980 120.400 -0.026 0.000 2.870 378 D HA -0.176 4.464 4.640 0.000 0.000 0.228 378 D C 0.574 176.869 176.300 -0.009 0.000 1.147 378 D CA 1.729 55.723 54.000 -0.010 0.000 0.757 378 D CB -0.941 39.856 40.800 -0.005 0.000 1.091 378 D HN 1.107 nan 8.370 nan 0.000 0.429 379 G N -0.464 108.326 108.800 -0.016 0.000 2.179 379 G HA2 -0.353 3.607 3.960 0.000 0.000 0.260 379 G HA3 -0.353 3.607 3.960 0.000 0.000 0.260 379 G C 0.208 175.101 174.900 -0.012 0.000 0.977 379 G CA 0.895 45.990 45.100 -0.008 0.000 0.641 379 G HN 0.469 nan 8.290 nan 0.000 0.533 380 K N 0.149 120.536 120.400 -0.023 0.000 2.378 380 K HA 0.724 5.044 4.320 0.000 0.000 0.252 380 K C 0.368 176.945 176.600 -0.039 0.000 0.931 380 K CA -0.258 56.016 56.287 -0.022 0.000 0.794 380 K CB 2.111 34.603 32.500 -0.013 0.000 1.181 380 K HN 0.621 nan 8.250 nan 0.000 0.425 381 A N 1.209 124.007 122.820 -0.036 0.000 2.567 381 A HA 0.016 4.336 4.320 0.000 0.000 0.240 381 A C 0.898 178.453 177.584 -0.049 0.000 1.053 381 A CA -0.113 51.895 52.037 -0.049 0.000 0.755 381 A CB -0.594 18.383 19.000 -0.039 0.000 0.978 381 A HN 1.065 nan 8.150 nan 0.000 0.507 382 C N 0.958 120.219 119.300 -0.065 0.000 3.336 382 C HA 0.565 5.025 4.460 0.000 0.000 0.291 382 C C 0.085 175.041 174.990 -0.056 0.000 1.363 382 C CA -0.435 58.549 59.018 -0.057 0.000 1.737 382 C CB -1.663 26.040 27.740 -0.062 0.000 2.274 382 C HN 0.483 nan 8.230 nan 0.000 0.663 383 V N 1.673 121.550 119.914 -0.062 0.000 2.577 383 V HA 0.520 4.640 4.120 0.000 0.000 0.303 383 V C -0.624 175.436 176.094 -0.057 0.000 1.042 383 V CA -0.221 62.042 62.300 -0.061 0.000 0.872 383 V CB 1.729 33.512 31.823 -0.068 0.000 0.998 383 V HN 0.361 nan 8.190 nan 0.000 0.423 384 K N 1.950 122.316 120.400 -0.057 0.000 2.435 384 K HA 0.677 4.997 4.320 0.000 0.000 0.251 384 K C 0.349 176.907 176.600 -0.070 0.000 0.954 384 K CA -0.722 55.534 56.287 -0.052 0.000 0.820 384 K CB 2.358 34.836 32.500 -0.037 0.000 1.292 384 K HN 0.895 nan 8.250 nan 0.000 0.436 385 G N 0.426 109.190 108.800 -0.060 0.000 2.474 385 G HA2 -0.083 3.877 3.960 0.000 0.000 0.233 385 G HA3 -0.083 3.877 3.960 0.000 0.000 0.233 385 G C 0.745 175.557 174.900 -0.147 0.000 1.278 385 G CA -0.064 44.990 45.100 -0.077 0.000 0.861 385 G HN 0.616 nan 8.290 nan 0.000 0.567 386 T N 1.366 115.768 114.554 -0.253 0.000 2.760 386 T HA -0.168 4.182 4.350 0.000 0.000 0.269 386 T C 0.975 175.207 174.700 -0.780 0.000 1.047 386 T CA 1.492 63.273 62.100 -0.530 0.000 1.139 386 T CB -0.224 68.252 68.868 -0.654 0.000 0.855 386 T HN 0.437 nan 8.240 nan 0.000 0.471 387 F N 0.899 120.845 119.950 -0.006 0.000 2.879 387 F HA 0.356 4.882 4.527 -0.000 0.000 0.354 387 F C 0.555 176.356 175.800 0.001 0.000 1.291 387 F CA -0.766 57.233 58.000 -0.002 0.000 1.238 387 F CB 0.519 39.519 39.000 -0.001 0.000 1.005 387 F HN -0.036 nan 8.300 nan 0.000 0.508 388 E N 1.131 121.388 120.200 0.095 0.000 2.266 388 E HA 0.376 4.726 4.350 0.000 0.000 0.277 388 E C 0.059 176.695 176.600 0.061 0.000 1.018 388 E CA -0.239 56.202 56.400 0.069 0.000 0.840 388 E CB 1.855 31.568 29.700 0.023 0.000 1.082 388 E HN 0.218 nan 8.360 nan 0.000 0.395 389 T N 0.000 114.589 114.554 0.058 0.000 3.816 389 T HA 0.000 4.350 4.350 0.000 0.000 0.228 389 T CA 0.000 62.127 62.100 0.045 0.000 1.349 389 T CB 0.000 68.897 68.868 0.048 0.000 0.612 389 T HN 0.000 nan 8.240 nan 0.000 0.658