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 1usi_1_C DATA FIRST_RESID 1 DATA SEQUENCE DDIKVAVVGA MSGPIAQWGD MEFNGARQAI KDINAKGGIK GDKLVGVEYD DATA SEQUENCE DAcDPKQAVA VANKIVNDGI KYVIGHLcSS STQPASDIYE DEGILMISPG DATA SEQUENCE ATNPELTQRG YQHIMRTAGL DSSQGPTAAK YILETVKPQR IAIIHDKQQY DATA SEQUENCE GEGLARSVQD GLKAANANVV FFDGITAGEK DFSALIARLK KENIDFVYYG DATA SEQUENCE GYYPEMGQML RQARSVGLKT QFMGPEGVGN ASLSNIAGDA AEGMLVTMPK DATA SEQUENCE RYDQDPANQG IVDALKADKK DPSGPYVWIT YAAVQSLATA LERTGSDEPL DATA SEQUENCE ALVKDLKANG ANTVIGPLNW DEKGDLKGFD FGVFQWHADG SSTKAK 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.311 176.300 0.019 0.000 2.045 1 D CA 0.000 54.009 54.000 0.015 0.000 0.868 1 D CB 0.000 40.810 40.800 0.016 0.000 0.688 2 D N 0.448 120.859 120.400 0.018 0.000 2.443 2 D HA 0.256 4.897 4.640 0.002 0.000 0.239 2 D C -0.054 176.269 176.300 0.037 0.000 1.136 2 D CA 0.507 54.520 54.000 0.022 0.000 0.879 2 D CB 0.533 41.343 40.800 0.017 0.000 1.195 2 D HN 0.209 nan 8.370 nan 0.000 0.443 3 I N 2.442 123.040 120.570 0.047 0.000 2.355 3 I HA 0.158 4.329 4.170 0.002 0.000 0.288 3 I C 0.384 176.559 176.117 0.098 0.000 0.999 3 I CA -0.661 60.693 61.300 0.091 0.000 1.163 3 I CB 0.981 39.035 38.000 0.091 0.000 1.316 3 I HN -0.066 nan 8.210 nan 0.000 0.454 4 K N 5.546 126.009 120.400 0.105 0.000 2.234 4 K HA 0.555 4.877 4.320 0.002 0.000 0.282 4 K C -0.939 175.751 176.600 0.150 0.000 1.039 4 K CA -0.518 55.824 56.287 0.092 0.000 0.928 4 K CB 1.783 34.319 32.500 0.059 0.000 1.039 4 K HN 0.288 nan 8.250 nan 0.000 0.470 5 V N 2.459 122.447 119.914 0.124 0.000 2.444 5 V HA 0.360 4.482 4.120 0.002 0.000 0.294 5 V C -0.171 175.987 176.094 0.107 0.000 1.022 5 V CA -1.119 61.258 62.300 0.129 0.000 0.850 5 V CB 1.448 33.318 31.823 0.078 0.000 0.992 5 V HN 0.901 nan 8.190 nan 0.000 0.426 6 A N 4.838 127.723 122.820 0.108 0.000 2.409 6 A HA 0.697 5.018 4.320 0.002 0.000 0.262 6 A C -0.337 177.307 177.584 0.100 0.000 1.113 6 A CA -0.231 51.914 52.037 0.180 0.000 0.790 6 A CB 0.613 19.673 19.000 0.100 0.000 1.046 6 A HN 0.753 nan 8.150 nan 0.000 0.496 7 V N 3.756 123.772 119.914 0.170 0.000 2.444 7 V HA 0.479 4.601 4.120 0.002 0.000 0.294 7 V C -0.504 175.686 176.094 0.160 0.000 1.022 7 V CA -0.404 61.936 62.300 0.067 0.000 0.850 7 V CB 1.384 33.234 31.823 0.046 0.000 0.992 7 V HN 0.650 nan 8.190 nan 0.000 0.426 8 V N 3.762 123.647 119.914 -0.047 0.000 2.577 8 V HA 1.031 5.153 4.120 0.002 0.000 0.303 8 V C 0.426 176.483 176.094 -0.061 0.000 1.042 8 V CA 0.152 62.435 62.300 -0.029 0.000 0.872 8 V CB 1.382 32.921 31.823 -0.473 0.000 0.998 8 V HN 1.104 nan 8.190 nan 0.000 0.423 9 G N 2.506 111.424 108.800 0.198 0.000 2.427 9 G HA2 0.646 4.608 3.960 0.002 0.000 0.306 9 G HA3 0.646 4.608 3.960 0.002 0.000 0.306 9 G C -1.040 174.049 174.900 0.314 0.000 1.280 9 G CA -0.143 45.070 45.100 0.189 0.000 0.837 9 G HN 1.069 nan 8.290 nan 0.000 0.482 10 A N -0.055 122.910 122.820 0.241 0.000 2.444 10 A HA 0.590 4.911 4.320 0.002 0.000 0.273 10 A C 0.776 178.478 177.584 0.196 0.000 1.136 10 A CA 0.133 52.277 52.037 0.178 0.000 0.799 10 A CB -0.226 18.837 19.000 0.106 0.000 1.081 10 A HN 0.579 nan 8.150 nan 0.000 0.509 11 M N 2.317 121.971 119.600 0.089 0.000 2.346 11 M HA 0.144 4.626 4.480 0.002 0.000 0.280 11 M C 0.362 176.655 176.300 -0.011 0.000 1.075 11 M CA 0.258 55.545 55.300 -0.021 0.000 0.989 11 M CB 0.003 32.489 32.600 -0.189 0.000 1.447 11 M HN 0.816 nan 8.290 nan 0.000 0.511 12 S N -1.173 114.538 115.700 0.019 0.000 2.672 12 S HA 0.911 5.382 4.470 0.002 0.000 0.271 12 S C -0.045 174.565 174.600 0.017 0.000 1.171 12 S CA -0.204 58.002 58.200 0.010 0.000 0.817 12 S CB 1.437 64.639 63.200 0.003 0.000 1.150 12 S HN 0.551 nan 8.310 nan 0.000 0.478 13 G N 1.044 109.848 108.800 0.007 0.000 2.760 13 G HA2 -0.040 3.921 3.960 0.002 0.000 0.246 13 G HA3 -0.040 3.921 3.960 0.002 0.000 0.246 13 G C -1.963 172.931 174.900 -0.010 0.000 1.359 13 G CA -0.151 44.948 45.100 -0.002 0.000 0.861 13 G HN 0.821 nan 8.290 nan 0.000 0.541 14 P HA 0.121 nan 4.420 nan 0.000 0.226 14 P C 1.352 178.590 177.300 -0.103 0.000 1.153 14 P CA 0.852 63.915 63.100 -0.062 0.000 0.777 14 P CB 0.168 31.816 31.700 -0.086 0.000 0.794 15 I N -0.733 119.781 120.570 -0.094 0.000 3.976 15 I HA 0.192 4.364 4.170 0.002 0.000 0.337 15 I C 1.999 178.166 176.117 0.084 0.000 1.359 15 I CA -0.825 60.440 61.300 -0.058 0.000 1.098 15 I CB -1.387 36.495 38.000 -0.197 0.000 1.027 15 I HN -0.149 nan 8.210 nan 0.000 0.394 16 A N 0.496 123.357 122.820 0.068 0.000 2.076 16 A HA -0.223 4.099 4.320 0.002 0.000 0.220 16 A C 2.106 179.750 177.584 0.100 0.000 1.160 16 A CA 1.434 53.523 52.037 0.087 0.000 0.653 16 A CB -0.251 18.779 19.000 0.051 0.000 0.801 16 A HN 0.371 nan 8.150 nan 0.000 0.455 17 Q N -1.310 118.523 119.800 0.055 0.000 2.170 17 Q HA -0.168 4.173 4.340 0.002 0.000 0.203 17 Q C 1.686 177.669 176.000 -0.027 0.000 0.976 17 Q CA 1.694 57.458 55.803 -0.065 0.000 0.858 17 Q CB -0.377 28.189 28.738 -0.288 0.000 0.907 17 Q HN 0.897 nan 8.270 nan 0.000 0.433 18 W N -0.369 120.992 121.300 0.101 0.000 2.388 18 W HA -0.018 4.644 4.660 0.003 0.000 0.294 18 W C 2.220 178.763 176.519 0.041 0.000 1.212 18 W CA 0.586 57.956 57.345 0.041 0.000 1.271 18 W CB -0.303 29.138 29.460 -0.032 0.000 1.126 18 W HN 0.251 nan 8.180 nan 0.000 0.535 19 G N 0.048 109.035 108.800 0.312 0.000 2.422 19 G HA2 -0.242 3.719 3.960 0.002 0.000 0.218 19 G HA3 -0.242 3.719 3.960 0.002 0.000 0.218 19 G C 1.048 176.164 174.900 0.360 0.000 1.140 19 G CA 1.307 46.590 45.100 0.305 0.000 0.775 19 G HN 0.104 nan 8.290 nan 0.000 0.545 20 D N 0.582 121.135 120.400 0.255 0.000 2.144 20 D HA -0.077 4.564 4.640 0.002 0.000 0.199 20 D C 2.591 179.008 176.300 0.195 0.000 0.984 20 D CA 0.758 54.882 54.000 0.207 0.000 0.834 20 D CB -0.241 40.621 40.800 0.102 0.000 0.955 20 D HN 0.316 nan 8.370 nan 0.000 0.465 21 M N 0.388 120.108 119.600 0.200 0.000 2.117 21 M HA -0.145 4.337 4.480 0.002 0.000 0.262 21 M C 2.231 178.616 176.300 0.142 0.000 1.065 21 M CA 1.206 56.620 55.300 0.190 0.000 1.114 21 M CB -0.222 32.574 32.600 0.326 0.000 1.361 21 M HN 0.012 nan 8.290 nan 0.000 0.408 22 E N 0.552 120.827 120.200 0.125 0.000 2.038 22 E HA -0.201 4.150 4.350 0.002 0.000 0.195 22 E C 1.794 178.303 176.600 -0.153 0.000 1.000 22 E CA 1.643 58.018 56.400 -0.042 0.000 0.803 22 E CB -0.096 29.499 29.700 -0.175 0.000 0.750 22 E HN 0.445 nan 8.360 nan 0.000 0.448 23 F N 1.154 121.134 119.950 0.051 0.000 2.234 23 F HA -0.116 4.413 4.527 0.002 0.000 0.299 23 F C 2.324 178.127 175.800 0.006 0.000 1.087 23 F CA 0.838 58.852 58.000 0.022 0.000 1.340 23 F CB -0.196 38.814 39.000 0.016 0.000 1.031 23 F HN 0.074 nan 8.300 nan 0.000 0.500 24 N N 0.274 119.065 118.700 0.152 0.000 2.142 24 N HA -0.107 4.635 4.740 0.002 0.000 0.186 24 N C 2.230 177.748 175.510 0.013 0.000 1.023 24 N CA 1.351 54.442 53.050 0.069 0.000 0.852 24 N CB -1.072 37.440 38.487 0.041 0.000 0.998 24 N HN 0.338 nan 8.380 nan 0.000 0.424 25 G N 0.509 109.300 108.800 -0.016 0.000 2.402 25 G HA2 -0.128 3.833 3.960 0.002 0.000 0.216 25 G HA3 -0.128 3.833 3.960 0.002 0.000 0.216 25 G C 1.653 176.540 174.900 -0.021 0.000 1.162 25 G CA 1.071 46.160 45.100 -0.019 0.000 0.777 25 G HN 0.433 nan 8.290 nan 0.000 0.539 26 A N 0.818 123.604 122.820 -0.057 0.000 1.902 26 A HA -0.016 4.306 4.320 0.002 0.000 0.217 26 A C 2.450 179.986 177.584 -0.080 0.000 1.181 26 A CA 1.691 53.670 52.037 -0.096 0.000 0.623 26 A CB -0.363 18.576 19.000 -0.102 0.000 0.818 26 A HN 0.361 nan 8.150 nan 0.000 0.443 27 R N -1.356 119.139 120.500 -0.010 0.000 2.075 27 R HA -0.117 4.224 4.340 0.002 0.000 0.232 27 R C 2.484 178.767 176.300 -0.029 0.000 1.126 27 R CA 1.540 57.642 56.100 0.003 0.000 0.963 27 R CB -0.229 30.098 30.300 0.045 0.000 0.858 27 R HN 0.608 nan 8.270 nan 0.000 0.435 28 Q N 0.576 120.366 119.800 -0.017 0.000 2.123 28 Q HA -0.014 4.327 4.340 0.002 0.000 0.199 28 Q C 1.893 177.849 176.000 -0.073 0.000 0.966 28 Q CA 1.724 57.543 55.803 0.028 0.000 0.845 28 Q CB -0.112 28.695 28.738 0.116 0.000 0.907 28 Q HN 0.318 nan 8.270 nan 0.000 0.439 29 A N 0.324 122.890 122.820 -0.422 0.000 1.877 29 A HA -0.162 4.160 4.320 0.002 0.000 0.216 29 A C 2.116 179.467 177.584 -0.389 0.000 1.186 29 A CA 1.571 53.040 52.037 -0.947 0.000 0.620 29 A CB -0.802 17.495 19.000 -1.172 0.000 0.822 29 A HN 0.470 nan 8.150 nan 0.000 0.443 30 I N -0.656 119.775 120.570 -0.232 0.000 2.226 30 I HA -0.279 3.892 4.170 0.002 0.000 0.245 30 I C 2.561 178.632 176.117 -0.077 0.000 1.100 30 I CA 1.888 63.113 61.300 -0.125 0.000 1.374 30 I CB -0.253 37.701 38.000 -0.077 0.000 1.057 30 I HN 0.378 nan 8.210 nan 0.000 0.413 31 K N 0.860 121.226 120.400 -0.056 0.000 2.032 31 K HA -0.243 4.078 4.320 0.002 0.000 0.209 31 K C 1.679 178.274 176.600 -0.008 0.000 1.048 31 K CA 2.083 58.359 56.287 -0.019 0.000 0.927 31 K CB -0.029 32.471 32.500 0.000 0.000 0.712 31 K HN 0.216 nan 8.250 nan 0.000 0.441 32 D N 0.362 120.759 120.400 -0.006 0.000 2.144 32 D HA -0.108 4.533 4.640 0.002 0.000 0.200 32 D C 1.873 178.184 176.300 0.019 0.000 0.978 32 D CA 0.993 55.017 54.000 0.039 0.000 0.833 32 D CB -0.023 40.853 40.800 0.127 0.000 0.961 32 D HN 0.283 nan 8.370 nan 0.000 0.470 33 I N 0.786 121.341 120.570 -0.026 0.000 2.286 33 I HA -0.197 3.974 4.170 0.002 0.000 0.245 33 I C 1.886 177.994 176.117 -0.014 0.000 1.104 33 I CA 0.642 61.928 61.300 -0.024 0.000 1.397 33 I CB -0.071 37.892 38.000 -0.061 0.000 1.072 33 I HN -0.098 nan 8.210 nan 0.000 0.417 34 N N 1.052 119.741 118.700 -0.018 0.000 2.188 34 N HA -0.093 4.648 4.740 0.002 0.000 0.184 34 N C 1.792 177.302 175.510 0.000 0.000 1.018 34 N CA 1.504 54.547 53.050 -0.010 0.000 0.858 34 N CB -0.275 38.205 38.487 -0.012 0.000 0.989 34 N HN 0.325 nan 8.380 nan 0.000 0.426 35 A N 0.432 123.255 122.820 0.006 0.000 2.119 35 A HA 0.005 4.326 4.320 0.002 0.000 0.216 35 A C 1.689 179.282 177.584 0.015 0.000 1.152 35 A CA 0.916 52.961 52.037 0.012 0.000 0.708 35 A CB -0.063 18.949 19.000 0.019 0.000 0.805 35 A HN 0.170 nan 8.150 nan 0.000 0.460 36 K N -1.168 119.242 120.400 0.016 0.000 2.437 36 K HA 0.293 4.614 4.320 0.002 0.000 0.198 36 K C 0.904 177.510 176.600 0.011 0.000 1.024 36 K CA 0.450 56.748 56.287 0.017 0.000 1.148 36 K CB 0.176 32.691 32.500 0.024 0.000 0.860 36 K HN 0.538 nan 8.250 nan 0.000 0.515 37 G N 0.012 108.816 108.800 0.007 0.000 2.296 37 G HA2 -0.145 3.816 3.960 0.002 0.000 0.188 37 G HA3 -0.145 3.816 3.960 0.002 0.000 0.188 37 G C 0.538 175.438 174.900 -0.000 0.000 1.000 37 G CA -0.286 44.817 45.100 0.004 0.000 0.672 37 G HN 0.602 nan 8.290 nan 0.000 0.483 38 G N 0.112 108.909 108.800 -0.004 0.000 2.539 38 G HA2 -0.016 3.945 3.960 0.002 0.000 0.256 38 G HA3 -0.016 3.945 3.960 0.002 0.000 0.256 38 G C -0.123 174.768 174.900 -0.014 0.000 1.233 38 G CA 0.042 45.135 45.100 -0.011 0.000 0.936 38 G HN 1.125 nan 8.290 nan 0.000 0.571 39 I N 1.797 122.357 120.570 -0.017 0.000 2.310 39 I HA 0.300 4.472 4.170 0.002 0.000 0.287 39 I C 0.920 177.030 176.117 -0.011 0.000 1.073 39 I CA -0.204 61.083 61.300 -0.021 0.000 1.216 39 I CB 0.077 38.056 38.000 -0.035 0.000 1.415 39 I HN 0.704 nan 8.210 nan 0.000 0.480 40 K N 4.609 125.005 120.400 -0.008 0.000 3.177 40 K HA -0.259 4.062 4.320 0.002 0.000 0.266 40 K C 1.141 177.741 176.600 -0.000 0.000 0.937 40 K CA 0.597 56.882 56.287 -0.002 0.000 0.702 40 K CB -1.431 31.068 32.500 -0.002 0.000 1.365 40 K HN 1.089 nan 8.250 nan 0.000 0.466 41 G N -0.515 108.285 108.800 -0.000 0.000 2.284 41 G HA2 -0.276 3.685 3.960 0.002 0.000 0.247 41 G HA3 -0.276 3.685 3.960 0.002 0.000 0.247 41 G C -0.140 174.761 174.900 0.001 0.000 1.012 41 G CA 0.318 45.419 45.100 0.001 0.000 0.618 41 G HN 0.460 nan 8.290 nan 0.000 0.521 42 D N 1.121 121.522 120.400 0.001 0.000 2.302 42 D HA 0.436 5.077 4.640 0.002 0.000 0.248 42 D C 0.554 176.854 176.300 0.000 0.000 1.094 42 D CA 0.094 54.096 54.000 0.004 0.000 0.897 42 D CB 1.415 42.220 40.800 0.008 0.000 1.200 42 D HN 0.593 nan 8.370 nan 0.000 0.429 43 K N 2.825 123.227 120.400 0.003 0.000 2.201 43 K HA 0.289 4.611 4.320 0.002 0.000 0.278 43 K C -0.499 176.102 176.600 0.002 0.000 1.027 43 K CA -0.590 55.696 56.287 -0.001 0.000 0.909 43 K CB 0.658 33.158 32.500 0.001 0.000 1.062 43 K HN 0.356 nan 8.250 nan 0.000 0.465 44 L N 3.903 125.122 121.223 -0.008 0.000 2.380 44 L HA 0.233 4.574 4.340 0.002 0.000 0.273 44 L C -0.501 176.369 176.870 -0.000 0.000 1.138 44 L CA -0.796 54.040 54.840 -0.006 0.000 0.832 44 L CB 1.333 43.375 42.059 -0.029 0.000 1.124 44 L HN 0.419 nan 8.230 nan 0.000 0.454 45 V N 2.396 122.319 119.914 0.015 0.000 2.407 45 V HA 0.391 4.512 4.120 0.002 0.000 0.291 45 V C 0.576 176.684 176.094 0.024 0.000 1.018 45 V CA -0.623 61.685 62.300 0.014 0.000 0.842 45 V CB 1.585 33.418 31.823 0.015 0.000 0.996 45 V HN 0.876 nan 8.190 nan 0.000 0.426 46 G N 3.937 112.748 108.800 0.019 0.000 2.364 46 G HA2 0.477 4.438 3.960 0.002 0.000 0.267 46 G HA3 0.477 4.438 3.960 0.002 0.000 0.267 46 G C -0.573 174.348 174.900 0.034 0.000 1.233 46 G CA -0.139 44.983 45.100 0.037 0.000 0.885 46 G HN 0.555 nan 8.290 nan 0.000 0.490 47 V N 3.552 123.500 119.914 0.056 0.000 2.357 47 V HA 0.294 4.416 4.120 0.002 0.000 0.284 47 V C -0.018 176.069 176.094 -0.012 0.000 1.018 47 V CA -0.724 61.571 62.300 -0.009 0.000 0.841 47 V CB 1.292 33.129 31.823 0.024 0.000 0.991 47 V HN 0.793 nan 8.190 nan 0.000 0.437 48 E N 4.159 124.285 120.200 -0.124 0.000 2.191 48 E HA 0.571 4.922 4.350 0.002 0.000 0.278 48 E C -1.663 174.829 176.600 -0.180 0.000 0.972 48 E CA -0.517 55.898 56.400 0.024 0.000 0.804 48 E CB 1.918 31.596 29.700 -0.037 0.000 1.110 48 E HN 0.641 nan 8.360 nan 0.000 0.394 49 Y N 0.732 121.100 120.300 0.112 0.000 2.391 49 Y HA 0.183 4.734 4.550 0.002 0.000 0.341 49 Y C -0.311 175.643 175.900 0.089 0.000 0.965 49 Y CA -1.159 56.978 58.100 0.061 0.000 1.067 49 Y CB 1.731 40.221 38.460 0.051 0.000 1.199 49 Y HN 0.433 nan 8.280 nan 0.000 0.450 50 D N 2.305 122.806 120.400 0.170 0.000 2.313 50 D HA 0.090 4.731 4.640 0.002 0.000 0.239 50 D C 0.119 176.513 176.300 0.158 0.000 1.142 50 D CA -0.404 53.676 54.000 0.133 0.000 0.847 50 D CB 0.882 41.703 40.800 0.034 0.000 1.082 50 D HN 0.662 nan 8.370 nan 0.000 0.480 51 D N 3.126 123.631 120.400 0.176 0.000 2.363 51 D HA 0.101 4.742 4.640 0.002 0.000 0.214 51 D C 1.005 177.378 176.300 0.122 0.000 1.093 51 D CA 0.246 54.349 54.000 0.171 0.000 0.837 51 D CB -0.292 40.670 40.800 0.271 0.000 0.948 51 D HN 0.395 nan 8.370 nan 0.000 0.507 52 A N -0.449 122.431 122.820 0.098 0.000 2.774 52 A HA -0.313 4.008 4.320 0.002 0.000 0.290 52 A C 1.428 179.042 177.584 0.049 0.000 1.484 52 A CA 0.602 52.677 52.037 0.062 0.000 0.863 52 A CB -2.776 16.250 19.000 0.042 0.000 0.989 52 A HN 0.778 nan 8.150 nan 0.000 0.554 53 c N -1.358 117.284 118.600 0.070 0.000 3.989 53 c HA -0.140 4.432 4.570 0.002 0.000 0.297 53 c C 0.386 174.495 174.090 0.031 0.000 1.435 53 c CA 1.667 58.020 56.329 0.040 0.000 2.040 53 c CB -2.319 40.168 42.510 -0.037 0.000 1.308 53 c HN 1.146 nan 8.230 nan 0.000 0.704 54 D N -1.184 119.247 120.400 0.051 0.000 2.502 54 D HA 0.455 5.097 4.640 0.002 0.000 0.249 54 D C -1.065 175.256 176.300 0.035 0.000 1.092 54 D CA -1.706 52.318 54.000 0.040 0.000 0.839 54 D CB 1.626 42.448 40.800 0.037 0.000 1.264 54 D HN -0.037 nan 8.370 nan 0.000 0.511 55 P HA -0.169 nan 4.420 nan 0.000 0.215 55 P C 1.049 178.345 177.300 -0.007 0.000 1.153 55 P CA 1.141 64.240 63.100 -0.002 0.000 0.853 55 P CB 0.244 31.946 31.700 0.003 0.000 0.788 56 K N -0.186 120.217 120.400 0.006 0.000 2.057 56 K HA -0.167 4.154 4.320 0.002 0.000 0.206 56 K C 2.162 178.770 176.600 0.014 0.000 1.050 56 K CA 1.356 57.646 56.287 0.004 0.000 0.935 56 K CB -0.204 32.302 32.500 0.010 0.000 0.715 56 K HN 0.121 nan 8.250 nan 0.000 0.439 57 Q N -0.324 119.495 119.800 0.032 0.000 2.167 57 Q HA -0.100 4.241 4.340 0.002 0.000 0.202 57 Q C 2.040 178.087 176.000 0.078 0.000 0.970 57 Q CA 1.187 57.023 55.803 0.055 0.000 0.855 57 Q CB -0.057 28.721 28.738 0.067 0.000 0.911 57 Q HN 0.372 nan 8.270 nan 0.000 0.438 58 A N 0.379 123.241 122.820 0.070 0.000 1.902 58 A HA -0.156 4.166 4.320 0.002 0.000 0.217 58 A C 2.312 179.899 177.584 0.006 0.000 1.181 58 A CA 1.395 53.482 52.037 0.082 0.000 0.623 58 A CB -0.725 18.237 19.000 -0.063 0.000 0.818 58 A HN 0.216 nan 8.150 nan 0.000 0.443 59 V N -0.169 119.716 119.914 -0.047 0.000 2.343 59 V HA -0.243 3.878 4.120 0.002 0.000 0.247 59 V C 3.061 179.130 176.094 -0.041 0.000 1.051 59 V CA 1.867 64.120 62.300 -0.079 0.000 1.036 59 V CB -1.219 30.563 31.823 -0.069 0.000 0.654 59 V HN 0.630 nan 8.190 nan 0.000 0.451 60 A N -0.246 122.574 122.820 -0.000 0.000 1.908 60 A HA -0.191 4.131 4.320 0.002 0.000 0.218 60 A C 2.398 180.000 177.584 0.030 0.000 1.181 60 A CA 2.279 54.326 52.037 0.018 0.000 0.627 60 A CB -0.717 18.305 19.000 0.036 0.000 0.818 60 A HN 0.346 nan 8.150 nan 0.000 0.445 61 V N -0.328 119.623 119.914 0.062 0.000 2.358 61 V HA -0.213 3.908 4.120 0.002 0.000 0.246 61 V C 3.054 179.132 176.094 -0.028 0.000 1.047 61 V CA 1.842 64.166 62.300 0.040 0.000 1.035 61 V CB -1.181 30.717 31.823 0.125 0.000 0.658 61 V HN 0.630 nan 8.190 nan 0.000 0.452 62 A N 0.426 123.266 122.820 0.034 0.000 1.908 62 A HA -0.293 4.028 4.320 0.002 0.000 0.218 62 A C 2.015 179.573 177.584 -0.044 0.000 1.181 62 A CA 2.434 54.454 52.037 -0.027 0.000 0.627 62 A CB -0.881 17.889 19.000 -0.383 0.000 0.818 62 A HN 0.698 nan 8.150 nan 0.000 0.445 63 N N -0.831 117.832 118.700 -0.061 0.000 2.188 63 N HA -0.139 4.602 4.740 0.002 0.000 0.184 63 N C 1.851 177.353 175.510 -0.014 0.000 1.018 63 N CA 1.349 54.376 53.050 -0.039 0.000 0.858 63 N CB -0.135 38.332 38.487 -0.034 0.000 0.989 63 N HN 0.538 nan 8.380 nan 0.000 0.426 64 K N 1.119 121.513 120.400 -0.010 0.000 2.057 64 K HA -0.043 4.279 4.320 0.002 0.000 0.207 64 K C 1.837 178.432 176.600 -0.008 0.000 1.049 64 K CA 0.949 57.248 56.287 0.021 0.000 0.931 64 K CB -0.024 32.528 32.500 0.086 0.000 0.714 64 K HN 0.136 nan 8.250 nan 0.000 0.440 65 I N 0.600 121.096 120.570 -0.123 0.000 2.286 65 I HA -0.271 3.900 4.170 0.002 0.000 0.248 65 I C 2.084 178.192 176.117 -0.016 0.000 1.115 65 I CA 0.808 62.032 61.300 -0.126 0.000 1.392 65 I CB -0.085 37.805 38.000 -0.184 0.000 1.065 65 I HN 0.016 nan 8.210 nan 0.000 0.418 66 V N 0.705 120.626 119.914 0.012 0.000 2.261 66 V HA -0.332 3.790 4.120 0.002 0.000 0.246 66 V C 2.148 178.239 176.094 -0.005 0.000 1.047 66 V CA 2.369 64.672 62.300 0.005 0.000 1.015 66 V CB -0.892 30.931 31.823 0.001 0.000 0.642 66 V HN 0.508 nan 8.190 nan 0.000 0.446 67 N N -0.063 118.639 118.700 0.004 0.000 2.094 67 N HA -0.217 4.524 4.740 0.002 0.000 0.191 67 N C 1.275 176.796 175.510 0.018 0.000 1.023 67 N CA 1.451 54.507 53.050 0.010 0.000 0.857 67 N CB -0.050 38.449 38.487 0.020 0.000 1.013 67 N HN 0.469 nan 8.380 nan 0.000 0.426 68 D N -0.553 119.869 120.400 0.037 0.000 2.371 68 D HA 0.028 4.669 4.640 0.002 0.000 0.221 68 D C 1.182 177.493 176.300 0.019 0.000 0.986 68 D CA 0.801 54.832 54.000 0.051 0.000 0.899 68 D CB -0.214 40.660 40.800 0.123 0.000 0.902 68 D HN 0.468 nan 8.370 nan 0.000 0.530 69 G N 1.025 109.818 108.800 -0.011 0.000 2.153 69 G HA2 -0.312 3.649 3.960 0.002 0.000 0.252 69 G HA3 -0.312 3.649 3.960 0.002 0.000 0.252 69 G C 0.342 175.194 174.900 -0.080 0.000 0.994 69 G CA -0.089 44.985 45.100 -0.043 0.000 0.698 69 G HN 0.371 nan 8.290 nan 0.000 0.521 70 I N -0.415 120.112 120.570 -0.072 0.000 2.474 70 I HA 0.305 4.476 4.170 0.002 0.000 0.287 70 I C 1.298 177.270 176.117 -0.242 0.000 1.048 70 I CA -0.086 61.141 61.300 -0.122 0.000 1.383 70 I CB 1.385 39.363 38.000 -0.036 0.000 1.412 70 I HN 0.027 nan 8.210 nan 0.000 0.531 71 K N 4.773 124.888 120.400 -0.474 0.000 2.373 71 K HA 0.228 4.549 4.320 0.002 0.000 0.200 71 K C -1.047 175.149 176.600 -0.672 0.000 1.054 71 K CA 0.192 56.084 56.287 -0.658 0.000 1.065 71 K CB 0.509 32.454 32.500 -0.926 0.000 0.886 71 K HN 0.419 nan 8.250 nan 0.000 0.546 72 Y N -0.017 120.214 120.300 -0.115 0.000 2.373 72 Y HA 0.475 5.027 4.550 0.002 0.000 0.336 72 Y C -0.627 175.173 175.900 -0.168 0.000 0.979 72 Y CA -1.442 56.580 58.100 -0.130 0.000 1.080 72 Y CB 1.927 40.337 38.460 -0.084 0.000 1.190 72 Y HN -0.403 nan 8.280 nan 0.000 0.446 73 V N 5.148 125.011 119.914 -0.085 0.000 2.531 73 V HA 0.368 4.490 4.120 0.002 0.000 0.301 73 V C -0.570 175.461 176.094 -0.105 0.000 1.034 73 V CA -0.753 61.436 62.300 -0.186 0.000 0.865 73 V CB 1.955 33.471 31.823 -0.512 0.000 0.995 73 V HN 0.582 nan 8.190 nan 0.000 0.424 74 I N 4.750 125.277 120.570 -0.072 0.000 2.310 74 I HA 0.774 4.946 4.170 0.002 0.000 0.287 74 I C 0.732 176.801 176.117 -0.081 0.000 1.073 74 I CA 0.453 61.719 61.300 -0.057 0.000 1.216 74 I CB 0.232 38.197 38.000 -0.060 0.000 1.415 74 I HN 0.877 nan 8.210 nan 0.000 0.480 75 G N 5.527 114.308 108.800 -0.032 0.000 2.324 75 G HA2 0.184 4.145 3.960 0.002 0.000 0.293 75 G HA3 0.184 4.145 3.960 0.002 0.000 0.293 75 G C -0.776 174.241 174.900 0.195 0.000 1.297 75 G CA -0.773 44.324 45.100 -0.006 0.000 0.853 75 G HN 0.505 nan 8.290 nan 0.000 0.535 76 H N -1.341 117.780 119.070 0.084 0.000 2.277 76 H HA 0.431 4.988 4.556 0.002 0.000 0.301 76 H C 1.209 176.547 175.328 0.016 0.000 1.655 76 H CA -0.172 55.913 56.048 0.062 0.000 1.483 76 H CB 1.292 31.105 29.762 0.086 0.000 1.741 76 H HN 0.258 nan 8.280 nan 0.000 0.712 77 L N -0.080 121.222 121.223 0.131 0.000 2.262 77 L HA 0.156 4.497 4.340 0.002 0.000 0.197 77 L C 0.424 177.264 176.870 -0.050 0.000 1.073 77 L CA 0.994 55.834 54.840 0.001 0.000 0.800 77 L CB 0.345 42.396 42.059 -0.014 0.000 0.987 77 L HN 0.451 nan 8.230 nan 0.000 0.470 78 c N -0.665 117.926 118.600 -0.015 0.000 2.364 78 c HA 0.385 4.956 4.570 0.002 0.000 0.356 78 c C 2.179 176.285 174.090 0.027 0.000 1.201 78 c CA -0.412 55.895 56.329 -0.038 0.000 2.227 78 c CB 1.154 43.646 42.510 -0.029 0.000 2.387 78 c HN 0.464 nan 8.230 nan 0.000 0.546 79 S N 1.483 117.214 115.700 0.051 0.000 2.368 79 S HA -0.149 4.322 4.470 0.002 0.000 0.225 79 S C 2.055 176.689 174.600 0.057 0.000 1.030 79 S CA 1.922 60.167 58.200 0.075 0.000 0.999 79 S CB -0.258 63.019 63.200 0.129 0.000 0.844 79 S HN 0.974 nan 8.310 nan 0.000 0.459 80 S N 1.508 117.253 115.700 0.074 0.000 2.489 80 S HA -0.014 4.457 4.470 0.002 0.000 0.228 80 S C 1.864 176.469 174.600 0.008 0.000 0.995 80 S CA 0.938 59.166 58.200 0.048 0.000 0.934 80 S CB -0.337 62.909 63.200 0.076 0.000 0.771 80 S HN 0.574 nan 8.310 nan 0.000 0.522 81 S N 1.079 116.781 115.700 0.003 0.000 2.421 81 S HA -0.009 4.463 4.470 0.002 0.000 0.224 81 S C 1.824 176.308 174.600 -0.192 0.000 1.035 81 S CA 0.916 59.084 58.200 -0.054 0.000 0.953 81 S CB -1.225 61.996 63.200 0.035 0.000 0.810 81 S HN 0.453 nan 8.310 nan 0.000 0.497 82 T N 2.124 116.626 114.554 -0.087 0.000 2.777 82 T HA -0.055 4.296 4.350 0.002 0.000 0.266 82 T C 1.925 176.578 174.700 -0.078 0.000 1.040 82 T CA 1.524 63.576 62.100 -0.081 0.000 1.141 82 T CB -0.363 68.545 68.868 0.066 0.000 0.868 82 T HN 0.549 nan 8.240 nan 0.000 0.444 83 Q N 0.599 120.373 119.800 -0.044 0.000 2.046 83 Q HA -0.065 4.276 4.340 0.002 0.000 0.200 83 Q C -0.675 175.297 176.000 -0.046 0.000 0.975 83 Q CA 1.317 57.104 55.803 -0.027 0.000 0.836 83 Q CB -0.566 28.158 28.738 -0.022 0.000 0.896 83 Q HN 0.372 nan 8.270 nan 0.000 0.428 84 P HA -0.100 nan 4.420 nan 0.000 0.218 84 P C 0.699 177.894 177.300 -0.174 0.000 1.149 84 P CA 1.758 64.802 63.100 -0.094 0.000 0.817 84 P CB -0.113 31.534 31.700 -0.090 0.000 0.785 85 A N 1.152 123.799 122.820 -0.288 0.000 1.898 85 A HA -0.162 4.160 4.320 0.002 0.000 0.216 85 A C 2.490 179.780 177.584 -0.489 0.000 1.181 85 A CA 2.332 54.075 52.037 -0.489 0.000 0.620 85 A CB -1.614 16.954 19.000 -0.720 0.000 0.819 85 A HN 0.370 nan 8.150 nan 0.000 0.442 86 S N 0.392 116.022 115.700 -0.117 0.000 2.419 86 S HA -0.221 4.250 4.470 0.002 0.000 0.235 86 S C 1.334 176.003 174.600 0.116 0.000 1.019 86 S CA 1.567 59.847 58.200 0.133 0.000 0.982 86 S CB -0.566 62.781 63.200 0.245 0.000 0.789 86 S HN 0.538 nan 8.310 nan 0.000 0.490 87 D N 1.773 122.210 120.400 0.062 0.000 2.117 87 D HA 0.029 4.670 4.640 0.002 0.000 0.197 87 D C 1.907 178.142 176.300 -0.108 0.000 0.987 87 D CA 1.175 55.207 54.000 0.052 0.000 0.829 87 D CB -0.362 40.467 40.800 0.049 0.000 0.961 87 D HN 0.481 nan 8.370 nan 0.000 0.460 88 I N 0.027 120.473 120.570 -0.208 0.000 2.163 88 I HA -0.276 3.896 4.170 0.002 0.000 0.240 88 I C 2.242 178.251 176.117 -0.181 0.000 1.081 88 I CA 1.002 62.152 61.300 -0.250 0.000 1.353 88 I CB -0.372 37.408 38.000 -0.368 0.000 1.054 88 I HN 0.030 nan 8.210 nan 0.000 0.407 89 Y N 0.479 120.751 120.300 -0.046 0.000 2.207 89 Y HA -0.298 4.253 4.550 0.002 0.000 0.287 89 Y C 2.658 178.483 175.900 -0.124 0.000 1.156 89 Y CA 1.036 59.094 58.100 -0.070 0.000 1.182 89 Y CB -0.292 38.160 38.460 -0.014 0.000 0.979 89 Y HN 0.163 nan 8.280 nan 0.000 0.521 90 E N 0.813 121.026 120.200 0.021 0.000 2.047 90 E HA -0.186 4.166 4.350 0.002 0.000 0.191 90 E C 1.562 178.091 176.600 -0.119 0.000 0.987 90 E CA 1.732 58.089 56.400 -0.073 0.000 0.799 90 E CB -0.282 29.149 29.700 -0.449 0.000 0.752 90 E HN 0.278 nan 8.360 nan 0.000 0.449 91 D N 0.256 120.567 120.400 -0.148 0.000 2.149 91 D HA -0.148 4.493 4.640 0.002 0.000 0.198 91 D C 1.371 177.615 176.300 -0.094 0.000 0.990 91 D CA 1.026 54.960 54.000 -0.111 0.000 0.839 91 D CB -0.021 40.720 40.800 -0.098 0.000 0.948 91 D HN 0.271 nan 8.370 nan 0.000 0.460 92 E N -0.590 119.550 120.200 -0.100 0.000 2.474 92 E HA 0.162 4.514 4.350 0.002 0.000 0.194 92 E C 1.071 177.568 176.600 -0.170 0.000 1.041 92 E CA 0.320 56.662 56.400 -0.097 0.000 0.874 92 E CB 0.555 30.224 29.700 -0.051 0.000 0.914 92 E HN 0.258 nan 8.360 nan 0.000 0.498 93 G N 2.066 110.673 108.800 -0.322 0.000 2.225 93 G HA2 -0.270 3.691 3.960 0.002 0.000 0.264 93 G HA3 -0.270 3.691 3.960 0.002 0.000 0.264 93 G C 0.109 174.697 174.900 -0.519 0.000 1.060 93 G CA 0.127 44.846 45.100 -0.636 0.000 0.833 93 G HN 0.222 nan 8.290 nan 0.000 0.498 94 I N 0.231 120.578 120.570 -0.372 0.000 2.377 94 I HA 0.440 4.612 4.170 0.002 0.000 0.293 94 I C 0.856 176.890 176.117 -0.138 0.000 0.987 94 I CA -1.030 60.143 61.300 -0.211 0.000 1.185 94 I CB 1.713 39.649 38.000 -0.107 0.000 1.341 94 I HN 0.244 nan 8.210 nan 0.000 0.455 95 L N 7.385 128.575 121.223 -0.054 0.000 2.416 95 L HA 0.385 4.726 4.340 0.002 0.000 0.272 95 L C -0.532 176.306 176.870 -0.052 0.000 1.161 95 L CA 0.200 55.066 54.840 0.043 0.000 0.845 95 L CB 0.560 42.707 42.059 0.147 0.000 1.119 95 L HN 0.691 nan 8.230 nan 0.000 0.464 96 M N 7.045 126.637 119.600 -0.014 0.000 2.165 96 M HA 0.449 4.930 4.480 0.002 0.000 0.283 96 M C -1.759 174.554 176.300 0.022 0.000 0.978 96 M CA -0.407 54.867 55.300 -0.044 0.000 0.948 96 M CB 1.416 34.039 32.600 0.039 0.000 1.599 96 M HN 0.553 nan 8.290 nan 0.000 0.450 97 I N 2.904 123.477 120.570 0.005 0.000 2.354 97 I HA 0.272 4.443 4.170 0.002 0.000 0.286 97 I C 0.073 176.228 176.117 0.063 0.000 1.007 97 I CA -0.502 60.818 61.300 0.033 0.000 1.167 97 I CB 1.892 39.899 38.000 0.013 0.000 1.320 97 I HN 0.575 nan 8.210 nan 0.000 0.458 98 S N 7.915 123.673 115.700 0.097 0.000 2.489 98 S HA 0.384 4.856 4.470 0.002 0.000 0.277 98 S C -1.510 173.154 174.600 0.107 0.000 1.230 98 S CA -1.367 56.894 58.200 0.102 0.000 1.053 98 S CB 0.922 64.192 63.200 0.117 0.000 0.955 98 S HN 0.476 nan 8.310 nan 0.000 0.488 99 P HA 0.264 nan 4.420 nan 0.000 0.255 99 P C 0.722 178.159 177.300 0.227 0.000 1.248 99 P CA 0.168 63.353 63.100 0.141 0.000 0.807 99 P CB 0.201 31.966 31.700 0.108 0.000 1.150 100 G N -0.492 108.387 108.800 0.132 0.000 2.597 100 G HA2 0.353 4.314 3.960 0.002 0.000 0.196 100 G HA3 0.353 4.314 3.960 0.002 0.000 0.196 100 G C 0.319 175.214 174.900 -0.008 0.000 1.176 100 G CA 0.305 45.423 45.100 0.030 0.000 0.747 100 G HN 0.359 nan 8.290 nan 0.000 0.821 101 A N 1.211 124.053 122.820 0.037 0.000 2.409 101 A HA 0.532 4.853 4.320 0.002 0.000 0.267 101 A C 1.283 178.911 177.584 0.074 0.000 1.127 101 A CA 0.835 52.896 52.037 0.040 0.000 0.795 101 A CB 0.350 19.388 19.000 0.064 0.000 1.061 101 A HN 0.497 nan 8.150 nan 0.000 0.502 102 T N -0.250 114.372 114.554 0.112 0.000 2.985 102 T HA 0.089 4.440 4.350 0.002 0.000 0.254 102 T C 0.655 175.424 174.700 0.116 0.000 1.021 102 T CA -0.108 62.077 62.100 0.141 0.000 0.957 102 T CB -0.309 68.695 68.868 0.226 0.000 1.047 102 T HN 0.633 nan 8.240 nan 0.000 0.511 103 N N 2.873 121.646 118.700 0.122 0.000 2.492 103 N HA 0.074 4.815 4.740 0.002 0.000 0.262 103 N C -1.850 173.682 175.510 0.038 0.000 1.202 103 N CA -1.191 51.901 53.050 0.070 0.000 0.926 103 N CB 1.678 40.209 38.487 0.073 0.000 1.078 103 N HN -0.023 nan 8.380 nan 0.000 0.454 104 P HA -0.082 nan 4.420 nan 0.000 0.220 104 P C 0.800 178.095 177.300 -0.008 0.000 1.148 104 P CA 0.931 64.037 63.100 0.010 0.000 0.803 104 P CB 0.314 32.014 31.700 -0.000 0.000 0.782 105 E N -0.139 120.048 120.200 -0.021 0.000 2.204 105 E HA -0.148 4.203 4.350 0.002 0.000 0.194 105 E C 1.744 178.295 176.600 -0.082 0.000 0.989 105 E CA 0.422 56.792 56.400 -0.050 0.000 0.824 105 E CB -1.210 28.461 29.700 -0.050 0.000 0.756 105 E HN 0.013 nan 8.360 nan 0.000 0.477 106 L N 0.623 121.813 121.223 -0.054 0.000 2.021 106 L HA -0.194 4.147 4.340 0.002 0.000 0.215 106 L C 1.942 178.749 176.870 -0.105 0.000 1.074 106 L CA 2.700 57.501 54.840 -0.066 0.000 0.760 106 L CB -0.927 41.135 42.059 0.006 0.000 0.889 106 L HN 0.361 nan 8.230 nan 0.000 0.433 107 T N -4.248 110.277 114.554 -0.050 0.000 3.145 107 T HA 0.156 4.507 4.350 0.002 0.000 0.255 107 T C 1.112 175.786 174.700 -0.043 0.000 1.039 107 T CA -0.242 61.841 62.100 -0.028 0.000 0.928 107 T CB 0.010 68.898 68.868 0.033 0.000 1.029 107 T HN 0.309 nan 8.240 nan 0.000 0.554 108 Q N 0.923 120.676 119.800 -0.080 0.000 2.189 108 Q HA 0.319 4.661 4.340 0.002 0.000 0.221 108 Q C 0.926 176.871 176.000 -0.091 0.000 0.848 108 Q CA 0.026 55.792 55.803 -0.062 0.000 1.007 108 Q CB 0.513 29.224 28.738 -0.046 0.000 1.116 108 Q HN 0.574 nan 8.270 nan 0.000 0.481 109 R N -1.058 119.343 120.500 -0.165 0.000 2.543 109 R HA 0.242 4.583 4.340 0.002 0.000 0.323 109 R C 0.791 177.078 176.300 -0.022 0.000 1.002 109 R CA 0.416 56.404 56.100 -0.185 0.000 1.106 109 R CB 0.887 30.898 30.300 -0.481 0.000 1.280 109 R HN 0.250 nan 8.270 nan 0.000 0.549 110 G N 0.620 109.441 108.800 0.034 0.000 2.159 110 G HA2 -0.328 3.634 3.960 0.002 0.000 0.256 110 G HA3 -0.328 3.634 3.960 0.002 0.000 0.256 110 G C -0.006 175.030 174.900 0.226 0.000 0.977 110 G CA -0.249 44.919 45.100 0.114 0.000 0.652 110 G HN 0.395 nan 8.290 nan 0.000 0.531 111 Y N 0.248 120.551 120.300 0.005 0.000 2.425 111 Y HA 0.228 4.779 4.550 0.002 0.000 0.331 111 Y C 1.626 177.504 175.900 -0.037 0.000 1.157 111 Y CA -0.546 57.559 58.100 0.008 0.000 1.372 111 Y CB 0.720 39.206 38.460 0.044 0.000 1.253 111 Y HN 0.058 nan 8.280 nan 0.000 0.536 112 Q N 1.310 121.101 119.800 -0.015 0.000 2.356 112 Q HA 0.017 4.358 4.340 0.002 0.000 0.205 112 Q C 0.418 176.230 176.000 -0.312 0.000 0.901 112 Q CA 0.777 56.456 55.803 -0.205 0.000 0.938 112 Q CB 0.209 28.752 28.738 -0.325 0.000 1.081 112 Q HN 0.795 nan 8.270 nan 0.000 0.517 113 H N -1.107 117.991 119.070 0.046 0.000 2.672 113 H HA 0.238 4.795 4.556 0.002 0.000 0.277 113 H C -0.328 175.027 175.328 0.045 0.000 1.074 113 H CA -0.207 55.858 56.048 0.029 0.000 1.173 113 H CB 1.033 30.809 29.762 0.024 0.000 1.558 113 H HN -0.045 nan 8.280 nan 0.000 0.539 114 I N 1.768 122.428 120.570 0.151 0.000 2.433 114 I HA 0.368 4.539 4.170 0.002 0.000 0.292 114 I C -0.207 175.948 176.117 0.064 0.000 1.001 114 I CA -0.691 60.697 61.300 0.146 0.000 1.119 114 I CB 1.049 39.186 38.000 0.229 0.000 1.289 114 I HN 0.161 nan 8.210 nan 0.000 0.438 115 M N 5.327 124.950 119.600 0.039 0.000 2.716 115 M HA 0.595 5.076 4.480 0.002 0.000 0.278 115 M C -0.620 175.743 176.300 0.106 0.000 1.281 115 M CA -0.886 54.419 55.300 0.010 0.000 0.814 115 M CB 3.591 36.066 32.600 -0.209 0.000 1.719 115 M HN 0.354 nan 8.290 nan 0.000 0.457 116 R N -0.454 120.177 120.500 0.219 0.000 2.725 116 R HA 0.532 4.873 4.340 0.002 0.000 0.277 116 R C 0.028 176.538 176.300 0.350 0.000 0.987 116 R CA -0.123 56.110 56.100 0.222 0.000 0.901 116 R CB 2.205 32.606 30.300 0.170 0.000 1.207 116 R HN 0.945 nan 8.270 nan 0.000 0.463 117 T N -1.426 113.274 114.554 0.244 0.000 3.023 117 T HA 0.306 4.657 4.350 0.002 0.000 0.253 117 T C 0.824 175.551 174.700 0.044 0.000 1.038 117 T CA -0.101 62.122 62.100 0.204 0.000 0.962 117 T CB 0.523 69.512 68.868 0.201 0.000 1.018 117 T HN 0.500 nan 8.240 nan 0.000 0.521 118 A N 1.117 123.929 122.820 -0.013 0.000 2.310 118 A HA 0.733 5.054 4.320 0.002 0.000 0.260 118 A C 1.041 178.276 177.584 -0.582 0.000 1.112 118 A CA -0.116 51.784 52.037 -0.227 0.000 0.804 118 A CB -0.372 18.650 19.000 0.037 0.000 1.081 118 A HN 0.500 nan 8.150 nan 0.000 0.499 119 G N -1.423 106.705 108.800 -1.120 0.000 2.509 119 G HA2 0.536 4.498 3.960 0.002 0.000 0.269 119 G HA3 0.536 4.498 3.960 0.002 0.000 0.269 119 G C -0.583 174.295 174.900 -0.036 0.000 1.416 119 G CA -0.747 43.856 45.100 -0.828 0.000 1.052 119 G HN 0.666 nan 8.290 nan 0.000 0.542 120 L N -0.333 121.022 121.223 0.220 0.000 2.386 120 L HA 0.314 4.655 4.340 0.002 0.000 0.271 120 L C 0.084 177.021 176.870 0.113 0.000 0.993 120 L CA -0.814 54.117 54.840 0.152 0.000 0.819 120 L CB 2.503 44.634 42.059 0.119 0.000 1.294 120 L HN 0.443 nan 8.230 nan 0.000 0.414 121 D N -0.026 120.384 120.400 0.016 0.000 2.312 121 D HA -0.109 4.532 4.640 0.002 0.000 0.211 121 D C 1.854 178.111 176.300 -0.072 0.000 0.964 121 D CA 1.155 55.101 54.000 -0.091 0.000 0.877 121 D CB 0.267 41.004 40.800 -0.105 0.000 0.924 121 D HN 0.610 nan 8.370 nan 0.000 0.515 122 S N -0.731 114.961 115.700 -0.015 0.000 2.507 122 S HA -0.063 4.409 4.470 0.002 0.000 0.235 122 S C 1.882 176.497 174.600 0.025 0.000 0.988 122 S CA 0.873 59.072 58.200 -0.003 0.000 0.944 122 S CB 0.233 63.441 63.200 0.014 0.000 0.762 122 S HN 0.095 nan 8.310 nan 0.000 0.526 123 S N 0.505 116.244 115.700 0.064 0.000 2.566 123 S HA 0.129 4.600 4.470 0.002 0.000 0.234 123 S C 1.950 176.586 174.600 0.061 0.000 1.075 123 S CA 0.306 58.582 58.200 0.127 0.000 0.926 123 S CB -0.363 63.004 63.200 0.278 0.000 0.811 123 S HN 0.589 nan 8.310 nan 0.000 0.518 124 Q N 0.464 120.177 119.800 -0.145 0.000 2.119 124 Q HA 0.004 4.346 4.340 0.002 0.000 0.201 124 Q C 1.965 177.840 176.000 -0.209 0.000 0.972 124 Q CA 1.673 57.209 55.803 -0.445 0.000 0.847 124 Q CB -0.711 27.399 28.738 -1.047 0.000 0.903 124 Q HN 0.634 nan 8.270 nan 0.000 0.433 125 G N 0.967 109.661 108.800 -0.177 0.000 2.433 125 G HA2 -0.177 3.784 3.960 0.002 0.000 0.216 125 G HA3 -0.177 3.784 3.960 0.002 0.000 0.216 125 G C -0.998 173.827 174.900 -0.125 0.000 1.186 125 G CA 0.640 45.636 45.100 -0.174 0.000 0.779 125 G HN 0.385 nan 8.290 nan 0.000 0.543 126 P HA -0.065 nan 4.420 nan 0.000 0.216 126 P C 2.060 179.358 177.300 -0.003 0.000 1.150 126 P CA 1.728 64.806 63.100 -0.037 0.000 0.843 126 P CB -0.189 31.504 31.700 -0.012 0.000 0.787 127 T N -0.734 113.834 114.554 0.024 0.000 2.684 127 T HA -0.183 4.169 4.350 0.002 0.000 0.267 127 T C 1.850 176.598 174.700 0.080 0.000 1.036 127 T CA 1.797 63.941 62.100 0.072 0.000 1.148 127 T CB -0.924 68.016 68.868 0.120 0.000 0.863 127 T HN 0.059 nan 8.240 nan 0.000 0.436 128 A N 1.287 124.135 122.820 0.047 0.000 1.898 128 A HA 0.197 4.519 4.320 0.002 0.000 0.216 128 A C 2.646 180.266 177.584 0.060 0.000 1.181 128 A CA 1.795 53.889 52.037 0.095 0.000 0.620 128 A CB -1.107 17.949 19.000 0.094 0.000 0.819 128 A HN 0.503 nan 8.150 nan 0.000 0.442 129 A N -0.175 122.622 122.820 -0.039 0.000 1.940 129 A HA -0.202 4.120 4.320 0.002 0.000 0.219 129 A C 2.133 179.699 177.584 -0.030 0.000 1.176 129 A CA 2.107 54.106 52.037 -0.063 0.000 0.631 129 A CB -0.456 18.489 19.000 -0.092 0.000 0.814 129 A HN 0.571 nan 8.150 nan 0.000 0.446 130 K N -1.946 118.461 120.400 0.011 0.000 2.025 130 K HA -0.184 4.137 4.320 0.002 0.000 0.207 130 K C 1.946 178.562 176.600 0.027 0.000 1.049 130 K CA 1.664 57.960 56.287 0.015 0.000 0.933 130 K CB -0.373 32.148 32.500 0.036 0.000 0.714 130 K HN 0.521 nan 8.250 nan 0.000 0.438 131 Y N 1.257 121.541 120.300 -0.028 0.000 2.200 131 Y HA -0.166 4.385 4.550 0.002 0.000 0.290 131 Y C 1.777 177.640 175.900 -0.062 0.000 1.137 131 Y CA 1.603 59.690 58.100 -0.021 0.000 1.163 131 Y CB -0.028 38.446 38.460 0.022 0.000 0.988 131 Y HN 0.016 nan 8.280 nan 0.000 0.518 132 I N -0.282 120.300 120.570 0.021 0.000 2.163 132 I HA -0.369 3.802 4.170 0.002 0.000 0.243 132 I C 2.243 178.201 176.117 -0.265 0.000 1.085 132 I CA 1.560 62.729 61.300 -0.218 0.000 1.347 132 I CB -0.511 37.274 38.000 -0.358 0.000 1.044 132 I HN 0.228 nan 8.210 nan 0.000 0.408 133 L N -0.118 120.993 121.223 -0.186 0.000 2.093 133 L HA -0.170 4.171 4.340 0.002 0.000 0.208 133 L C 2.302 179.075 176.870 -0.161 0.000 1.085 133 L CA 1.455 56.199 54.840 -0.159 0.000 0.755 133 L CB -0.414 41.579 42.059 -0.111 0.000 0.904 133 L HN 0.278 nan 8.230 nan 0.000 0.435 134 E N -1.599 118.493 120.200 -0.180 0.000 2.307 134 E HA -0.012 4.340 4.350 0.002 0.000 0.195 134 E C 1.647 178.104 176.600 -0.237 0.000 0.975 134 E CA 0.869 57.167 56.400 -0.170 0.000 0.878 134 E CB 0.466 30.091 29.700 -0.124 0.000 0.845 134 E HN 0.352 nan 8.360 nan 0.000 0.488 135 T N -0.138 114.175 114.554 -0.402 0.000 3.098 135 T HA 0.041 4.392 4.350 0.002 0.000 0.246 135 T C 2.008 176.498 174.700 -0.351 0.000 0.983 135 T CA 0.092 61.908 62.100 -0.473 0.000 1.094 135 T CB 0.254 68.555 68.868 -0.946 0.000 1.035 135 T HN -0.107 nan 8.240 nan 0.000 0.456 136 V N 1.482 121.182 119.914 -0.356 0.000 2.323 136 V HA 0.020 4.141 4.120 0.002 0.000 0.244 136 V C 0.609 176.616 176.094 -0.146 0.000 1.041 136 V CA 0.958 63.151 62.300 -0.178 0.000 1.025 136 V CB -0.769 30.965 31.823 -0.148 0.000 0.656 136 V HN 0.588 nan 8.190 nan 0.000 0.451 137 K N -0.111 120.177 120.400 -0.187 0.000 3.419 137 K HA -0.155 4.166 4.320 0.002 0.000 0.272 137 K C -2.180 174.356 176.600 -0.106 0.000 0.973 137 K CA 0.308 56.511 56.287 -0.140 0.000 0.749 137 K CB -1.711 30.727 32.500 -0.104 0.000 1.403 137 K HN 0.516 nan 8.250 nan 0.000 0.456 138 P HA 0.000 nan 4.420 nan 0.000 0.274 138 P C 0.078 177.350 177.300 -0.047 0.000 1.246 138 P CA -0.102 62.955 63.100 -0.070 0.000 0.795 138 P CB 0.881 32.518 31.700 -0.105 0.000 1.006 139 Q N 0.229 120.024 119.800 -0.010 0.000 2.287 139 Q HA 0.119 4.460 4.340 0.002 0.000 0.201 139 Q C 0.469 176.472 176.000 0.005 0.000 0.946 139 Q CA 0.749 56.548 55.803 -0.006 0.000 0.868 139 Q CB 0.350 29.090 28.738 0.003 0.000 0.967 139 Q HN 0.412 nan 8.270 nan 0.000 0.516 140 R N 0.663 121.175 120.500 0.021 0.000 2.451 140 R HA 0.495 4.837 4.340 0.002 0.000 0.307 140 R C -1.257 175.062 176.300 0.032 0.000 0.965 140 R CA -0.246 55.870 56.100 0.026 0.000 0.865 140 R CB 1.629 31.949 30.300 0.033 0.000 1.174 140 R HN 0.032 nan 8.270 nan 0.000 0.455 141 I N 1.966 122.550 120.570 0.024 0.000 2.441 141 I HA 0.558 4.729 4.170 0.002 0.000 0.295 141 I C -0.105 175.953 176.117 -0.097 0.000 0.994 141 I CA -0.598 60.728 61.300 0.045 0.000 1.144 141 I CB 2.072 40.127 38.000 0.091 0.000 1.314 141 I HN 0.593 nan 8.210 nan 0.000 0.445 142 A N 7.118 129.809 122.820 -0.215 0.000 2.374 142 A HA 0.887 5.208 4.320 0.002 0.000 0.317 142 A C -0.846 176.583 177.584 -0.258 0.000 1.094 142 A CA -0.510 51.213 52.037 -0.523 0.000 0.765 142 A CB 1.052 19.357 19.000 -1.158 0.000 1.268 142 A HN 0.645 nan 8.150 nan 0.000 0.438 143 I N 2.931 123.377 120.570 -0.206 0.000 2.436 143 I HA 0.426 4.597 4.170 0.002 0.000 0.289 143 I C -0.964 175.017 176.117 -0.227 0.000 1.010 143 I CA -0.488 60.778 61.300 -0.057 0.000 1.098 143 I CB 1.609 39.683 38.000 0.123 0.000 1.266 143 I HN 0.397 nan 8.210 nan 0.000 0.434 144 I N 5.435 125.929 120.570 -0.127 0.000 2.689 144 I HA 0.507 4.678 4.170 0.002 0.000 0.299 144 I C -0.576 175.431 176.117 -0.184 0.000 1.059 144 I CA -0.573 60.649 61.300 -0.130 0.000 1.055 144 I CB 1.793 39.872 38.000 0.131 0.000 1.243 144 I HN 0.706 nan 8.210 nan 0.000 0.425 145 H N 0.875 119.817 119.070 -0.214 0.000 2.990 145 H HA 0.512 5.069 4.556 0.003 0.000 0.343 145 H C -0.836 174.424 175.328 -0.114 0.000 1.270 145 H CA -0.849 54.991 56.048 -0.347 0.000 1.118 145 H CB 0.937 30.510 29.762 -0.314 0.000 1.861 145 H HN 0.432 nan 8.280 nan 0.000 0.544 146 D N -0.188 120.218 120.400 0.010 0.000 2.388 146 D HA 0.092 4.733 4.640 0.002 0.000 0.221 146 D C -0.042 176.369 176.300 0.185 0.000 1.133 146 D CA -0.380 53.701 54.000 0.135 0.000 0.831 146 D CB -0.090 40.829 40.800 0.198 0.000 0.962 146 D HN 0.741 nan 8.370 nan 0.000 0.502 147 K N -1.275 119.346 120.400 0.368 0.000 3.547 147 K HA -0.218 4.103 4.320 0.002 0.000 0.309 147 K C -0.005 176.689 176.600 0.157 0.000 1.324 147 K CA 0.919 57.389 56.287 0.304 0.000 0.988 147 K CB -1.382 31.234 32.500 0.193 0.000 1.261 147 K HN 0.389 nan 8.250 nan 0.000 0.444 148 Q N 0.357 120.237 119.800 0.133 0.000 2.205 148 Q HA 0.195 4.537 4.340 0.002 0.000 0.249 148 Q C 1.022 177.064 176.000 0.071 0.000 0.948 148 Q CA -0.378 55.495 55.803 0.117 0.000 0.895 148 Q CB 1.341 30.191 28.738 0.187 0.000 1.249 148 Q HN 0.199 nan 8.270 nan 0.000 0.458 149 Q N 0.810 120.659 119.800 0.081 0.000 2.077 149 Q HA -0.283 4.059 4.340 0.002 0.000 0.206 149 Q C 1.558 177.583 176.000 0.042 0.000 0.989 149 Q CA 1.995 57.827 55.803 0.048 0.000 0.853 149 Q CB -0.086 28.690 28.738 0.063 0.000 0.907 149 Q HN 0.741 nan 8.270 nan 0.000 0.418 150 Y N -0.292 119.984 120.300 -0.040 0.000 2.089 150 Y HA -0.067 4.484 4.550 0.002 0.000 0.282 150 Y C 2.067 177.868 175.900 -0.164 0.000 1.139 150 Y CA 2.167 60.211 58.100 -0.094 0.000 1.123 150 Y CB -0.880 37.524 38.460 -0.094 0.000 0.980 150 Y HN 0.138 nan 8.280 nan 0.000 0.493 151 G N -0.065 108.525 108.800 -0.350 0.000 2.408 151 G HA2 -0.239 3.723 3.960 0.002 0.000 0.217 151 G HA3 -0.239 3.723 3.960 0.002 0.000 0.217 151 G C 1.592 176.304 174.900 -0.314 0.000 1.150 151 G CA 0.859 45.662 45.100 -0.494 0.000 0.776 151 G HN 0.453 nan 8.290 nan 0.000 0.542 152 E N 1.264 121.329 120.200 -0.226 0.000 2.107 152 E HA -0.038 4.313 4.350 0.002 0.000 0.191 152 E C 2.642 179.114 176.600 -0.214 0.000 0.982 152 E CA 1.193 57.387 56.400 -0.343 0.000 0.809 152 E CB -0.625 28.851 29.700 -0.372 0.000 0.756 152 E HN 0.282 nan 8.360 nan 0.000 0.459 153 G N 1.539 110.231 108.800 -0.181 0.000 2.421 153 G HA2 -0.221 3.741 3.960 0.002 0.000 0.216 153 G HA3 -0.221 3.741 3.960 0.002 0.000 0.216 153 G C 1.811 176.615 174.900 -0.160 0.000 1.171 153 G CA 0.769 45.783 45.100 -0.143 0.000 0.775 153 G HN 0.256 nan 8.290 nan 0.000 0.543 154 L N 0.787 121.864 121.223 -0.245 0.000 2.046 154 L HA -0.044 4.297 4.340 0.002 0.000 0.208 154 L C 3.420 180.209 176.870 -0.137 0.000 1.077 154 L CA 1.018 55.723 54.840 -0.225 0.000 0.747 154 L CB -0.356 41.514 42.059 -0.315 0.000 0.896 154 L HN 0.300 nan 8.230 nan 0.000 0.432 155 A N -0.025 122.764 122.820 -0.051 0.000 1.883 155 A HA -0.240 4.081 4.320 0.002 0.000 0.217 155 A C 2.405 180.102 177.584 0.189 0.000 1.186 155 A CA 1.705 53.790 52.037 0.081 0.000 0.624 155 A CB -0.518 18.510 19.000 0.048 0.000 0.822 155 A HN 0.322 nan 8.150 nan 0.000 0.444 156 R N -0.856 119.725 120.500 0.134 0.000 2.081 156 R HA -0.102 4.240 4.340 0.002 0.000 0.235 156 R C 2.685 178.954 176.300 -0.050 0.000 1.131 156 R CA 1.432 57.556 56.100 0.040 0.000 0.960 156 R CB -0.444 29.830 30.300 -0.044 0.000 0.856 156 R HN 0.585 nan 8.270 nan 0.000 0.436 157 S N 0.280 115.928 115.700 -0.086 0.000 2.348 157 S HA -0.111 4.360 4.470 0.002 0.000 0.221 157 S C 2.036 176.551 174.600 -0.142 0.000 1.033 157 S CA 1.389 59.520 58.200 -0.115 0.000 1.010 157 S CB -0.129 62.990 63.200 -0.135 0.000 0.891 157 S HN 0.114 nan 8.310 nan 0.000 0.442 158 V N 1.930 121.714 119.914 -0.217 0.000 2.343 158 V HA -0.176 3.946 4.120 0.002 0.000 0.247 158 V C 2.675 178.685 176.094 -0.141 0.000 1.051 158 V CA 2.255 64.385 62.300 -0.283 0.000 1.036 158 V CB -0.907 30.523 31.823 -0.655 0.000 0.654 158 V HN 0.614 nan 8.190 nan 0.000 0.451 159 Q N -0.137 119.632 119.800 -0.052 0.000 2.061 159 Q HA -0.272 4.069 4.340 0.002 0.000 0.204 159 Q C 1.987 177.952 176.000 -0.058 0.000 0.984 159 Q CA 2.231 58.033 55.803 -0.002 0.000 0.846 159 Q CB -0.158 28.600 28.738 0.034 0.000 0.902 159 Q HN 0.604 nan 8.270 nan 0.000 0.421 160 D N -0.546 119.807 120.400 -0.079 0.000 2.123 160 D HA -0.126 4.516 4.640 0.002 0.000 0.196 160 D C 1.721 177.979 176.300 -0.070 0.000 0.992 160 D CA 1.487 55.440 54.000 -0.079 0.000 0.833 160 D CB -0.563 40.189 40.800 -0.080 0.000 0.954 160 D HN 0.503 nan 8.370 nan 0.000 0.455 161 G N 0.526 109.279 108.800 -0.079 0.000 2.402 161 G HA2 -0.160 3.802 3.960 0.002 0.000 0.216 161 G HA3 -0.160 3.802 3.960 0.002 0.000 0.216 161 G C 1.807 176.666 174.900 -0.069 0.000 1.162 161 G CA 0.228 45.284 45.100 -0.073 0.000 0.777 161 G HN 0.248 nan 8.290 nan 0.000 0.539 162 L N -0.158 121.020 121.223 -0.075 0.000 2.093 162 L HA 0.007 4.348 4.340 0.002 0.000 0.208 162 L C 2.851 179.689 176.870 -0.053 0.000 1.085 162 L CA 1.068 55.866 54.840 -0.069 0.000 0.755 162 L CB -0.240 41.781 42.059 -0.064 0.000 0.904 162 L HN 0.148 nan 8.230 nan 0.000 0.435 163 K N 0.052 120.423 120.400 -0.048 0.000 2.296 163 K HA -0.000 4.321 4.320 0.002 0.000 0.200 163 K C 2.209 178.784 176.600 -0.042 0.000 1.048 163 K CA 0.866 57.127 56.287 -0.042 0.000 0.966 163 K CB -0.073 32.400 32.500 -0.045 0.000 0.754 163 K HN 0.236 nan 8.250 nan 0.000 0.466 164 A N 1.460 124.253 122.820 -0.045 0.000 1.978 164 A HA -0.109 4.212 4.320 0.002 0.000 0.220 164 A C 2.020 179.582 177.584 -0.038 0.000 1.170 164 A CA 1.862 53.875 52.037 -0.040 0.000 0.636 164 A CB -0.322 18.654 19.000 -0.041 0.000 0.810 164 A HN 0.288 nan 8.150 nan 0.000 0.448 165 A N -0.807 121.988 122.820 -0.042 0.000 2.462 165 A HA 0.325 4.646 4.320 0.002 0.000 0.261 165 A C 0.545 178.106 177.584 -0.039 0.000 1.323 165 A CA 0.114 52.126 52.037 -0.041 0.000 0.913 165 A CB -0.526 18.444 19.000 -0.049 0.000 1.028 165 A HN 0.504 nan 8.150 nan 0.000 0.511 166 N N -0.904 117.775 118.700 -0.034 0.000 2.708 166 N HA -0.199 4.542 4.740 0.002 0.000 0.249 166 N C 0.418 175.911 175.510 -0.028 0.000 1.097 166 N CA 0.818 53.852 53.050 -0.028 0.000 0.710 166 N CB -1.476 36.997 38.487 -0.024 0.000 1.032 166 N HN 0.782 nan 8.380 nan 0.000 0.551 167 A N 0.842 123.641 122.820 -0.035 0.000 2.366 167 A HA 0.189 4.510 4.320 0.002 0.000 0.249 167 A C 0.820 178.392 177.584 -0.020 0.000 1.084 167 A CA -0.211 51.804 52.037 -0.037 0.000 0.794 167 A CB 0.305 19.271 19.000 -0.057 0.000 1.034 167 A HN 0.433 nan 8.150 nan 0.000 0.491 168 N N 1.703 120.395 118.700 -0.013 0.000 2.719 168 N HA 0.278 5.020 4.740 0.002 0.000 0.243 168 N C -1.002 174.516 175.510 0.014 0.000 1.104 168 N CA -0.426 52.627 53.050 0.005 0.000 0.981 168 N CB 0.185 38.677 38.487 0.009 0.000 1.290 168 N HN 0.315 nan 8.380 nan 0.000 0.513 169 V N 4.485 124.411 119.914 0.020 0.000 2.370 169 V HA -0.013 4.109 4.120 0.002 0.000 0.257 169 V C 1.532 177.661 176.094 0.058 0.000 1.064 169 V CA -0.177 62.144 62.300 0.034 0.000 0.975 169 V CB 0.816 32.670 31.823 0.051 0.000 1.067 169 V HN 0.486 nan 8.190 nan 0.000 0.485 170 V N 5.604 125.549 119.914 0.051 0.000 2.307 170 V HA -0.051 4.071 4.120 0.002 0.000 0.245 170 V C 0.589 176.842 176.094 0.264 0.000 1.045 170 V CA 1.829 64.210 62.300 0.134 0.000 1.024 170 V CB -0.672 31.247 31.823 0.159 0.000 0.651 170 V HN 0.850 nan 8.190 nan 0.000 0.449 171 F N -2.746 117.270 119.950 0.110 0.000 2.668 171 F HA 0.711 5.239 4.527 0.002 0.000 0.309 171 F C -1.372 174.559 175.800 0.219 0.000 1.117 171 F CA -2.021 56.066 58.000 0.144 0.000 0.951 171 F CB 1.783 40.843 39.000 0.101 0.000 1.323 171 F HN -0.131 nan 8.300 nan 0.000 0.451 172 F N 1.960 122.071 119.950 0.269 0.000 2.557 172 F HA 0.694 5.222 4.527 0.003 0.000 0.316 172 F C -1.636 174.322 175.800 0.264 0.000 1.141 172 F CA -0.172 57.937 58.000 0.182 0.000 0.922 172 F CB 1.422 40.504 39.000 0.137 0.000 1.194 172 F HN 0.770 nan 8.300 nan 0.000 0.443 173 D N 2.557 122.901 120.400 -0.094 0.000 2.622 173 D HA 0.545 5.187 4.640 0.002 0.000 0.255 173 D C -1.170 174.858 176.300 -0.452 0.000 1.246 173 D CA -0.304 53.675 54.000 -0.034 0.000 0.795 173 D CB 2.390 43.295 40.800 0.175 0.000 1.369 173 D HN 0.833 nan 8.370 nan 0.000 0.425 174 G N 0.124 108.681 108.800 -0.405 0.000 2.420 174 G HA2 0.658 4.619 3.960 0.002 0.000 0.331 174 G HA3 0.658 4.619 3.960 0.002 0.000 0.331 174 G C -0.541 174.258 174.900 -0.168 0.000 1.168 174 G CA -0.542 44.198 45.100 -0.600 0.000 0.936 174 G HN 0.475 nan 8.290 nan 0.000 0.479 175 I N -1.894 118.631 120.570 -0.075 0.000 3.067 175 I HA 0.717 4.888 4.170 0.002 0.000 0.312 175 I C -0.069 176.086 176.117 0.063 0.000 1.073 175 I CA -1.085 60.246 61.300 0.052 0.000 1.016 175 I CB 1.905 40.030 38.000 0.208 0.000 1.227 175 I HN 0.250 nan 8.210 nan 0.000 0.456 176 T N 3.181 117.754 114.554 0.033 0.000 2.743 176 T HA 0.662 5.013 4.350 0.002 0.000 0.293 176 T C 0.288 175.024 174.700 0.061 0.000 0.945 176 T CA -0.241 61.881 62.100 0.037 0.000 1.030 176 T CB 0.746 69.610 68.868 -0.007 0.000 0.912 176 T HN 0.916 nan 8.240 nan 0.000 0.483 177 A N 2.477 125.358 122.820 0.102 0.000 2.561 177 A HA 0.488 4.809 4.320 0.002 0.000 0.234 177 A C 1.618 179.235 177.584 0.054 0.000 1.055 177 A CA 0.461 52.568 52.037 0.115 0.000 0.756 177 A CB -0.705 18.375 19.000 0.133 0.000 0.986 177 A HN 1.583 nan 8.150 nan 0.000 0.505 178 G N 0.489 109.316 108.800 0.045 0.000 2.213 178 G HA2 -0.185 3.777 3.960 0.002 0.000 0.236 178 G HA3 -0.185 3.777 3.960 0.002 0.000 0.236 178 G C 0.184 175.061 174.900 -0.038 0.000 0.991 178 G CA 0.256 45.359 45.100 0.005 0.000 0.629 178 G HN 0.854 nan 8.290 nan 0.000 0.517 179 E N 0.823 120.973 120.200 -0.084 0.000 2.415 179 E HA 0.183 4.534 4.350 0.002 0.000 0.263 179 E C 0.893 177.330 176.600 -0.272 0.000 0.995 179 E CA 0.143 56.380 56.400 -0.272 0.000 0.915 179 E CB 0.599 29.947 29.700 -0.586 0.000 0.951 179 E HN 0.343 nan 8.360 nan 0.000 0.449 180 K N 1.811 122.072 120.400 -0.233 0.000 2.355 180 K HA 0.060 4.381 4.320 0.002 0.000 0.198 180 K C -0.114 176.394 176.600 -0.152 0.000 1.039 180 K CA 0.009 56.228 56.287 -0.114 0.000 1.075 180 K CB 0.651 33.118 32.500 -0.056 0.000 0.870 180 K HN 0.266 nan 8.250 nan 0.000 0.540 181 D N -0.140 120.056 120.400 -0.340 0.000 2.454 181 D HA 0.182 4.823 4.640 0.002 0.000 0.247 181 D C -0.655 175.412 176.300 -0.387 0.000 1.129 181 D CA -0.585 53.273 54.000 -0.236 0.000 0.877 181 D CB 0.244 40.953 40.800 -0.151 0.000 1.082 181 D HN -0.176 nan 8.370 nan 0.000 0.537 182 F N 1.489 121.417 119.950 -0.036 0.000 2.647 182 F HA 0.065 4.593 4.527 0.002 0.000 0.300 182 F C 2.370 178.162 175.800 -0.013 0.000 1.106 182 F CA -0.170 57.811 58.000 -0.032 0.000 1.313 182 F CB 0.220 39.186 39.000 -0.057 0.000 1.007 182 F HN 0.315 nan 8.300 nan 0.000 0.536 183 S N 0.197 115.954 115.700 0.095 0.000 2.387 183 S HA -0.278 4.193 4.470 0.002 0.000 0.230 183 S C 2.342 176.980 174.600 0.063 0.000 1.035 183 S CA 1.206 59.448 58.200 0.071 0.000 1.014 183 S CB -0.614 62.605 63.200 0.032 0.000 0.836 183 S HN 0.292 nan 8.310 nan 0.000 0.466 184 A N 1.736 124.582 122.820 0.044 0.000 1.898 184 A HA 0.154 4.476 4.320 0.002 0.000 0.216 184 A C 2.232 179.851 177.584 0.059 0.000 1.181 184 A CA 1.415 53.470 52.037 0.030 0.000 0.620 184 A CB -0.854 18.147 19.000 0.001 0.000 0.819 184 A HN 0.529 nan 8.150 nan 0.000 0.442 185 L N 0.126 121.419 121.223 0.117 0.000 2.017 185 L HA -0.110 4.231 4.340 0.002 0.000 0.208 185 L C 2.210 179.179 176.870 0.165 0.000 1.073 185 L CA 1.853 56.795 54.840 0.170 0.000 0.745 185 L CB -0.555 41.668 42.059 0.273 0.000 0.894 185 L HN 0.419 nan 8.230 nan 0.000 0.432 186 I N -0.231 120.432 120.570 0.156 0.000 2.208 186 I HA -0.317 3.854 4.170 0.002 0.000 0.245 186 I C 2.592 178.769 176.117 0.100 0.000 1.097 186 I CA 1.287 62.666 61.300 0.131 0.000 1.363 186 I CB -0.642 37.426 38.000 0.114 0.000 1.051 186 I HN 0.392 nan 8.210 nan 0.000 0.413 187 A N 0.488 123.353 122.820 0.074 0.000 1.933 187 A HA -0.248 4.074 4.320 0.002 0.000 0.218 187 A C 2.430 180.042 177.584 0.047 0.000 1.175 187 A CA 1.736 53.803 52.037 0.050 0.000 0.628 187 A CB -0.625 18.393 19.000 0.030 0.000 0.814 187 A HN 0.342 nan 8.150 nan 0.000 0.444 188 R N -0.421 120.104 120.500 0.042 0.000 2.081 188 R HA -0.049 4.292 4.340 0.002 0.000 0.235 188 R C 1.974 178.346 176.300 0.119 0.000 1.131 188 R CA 1.423 57.531 56.100 0.013 0.000 0.960 188 R CB -0.391 29.848 30.300 -0.102 0.000 0.856 188 R HN 0.540 nan 8.270 nan 0.000 0.436 189 L N 0.555 121.890 121.223 0.186 0.000 2.083 189 L HA -0.201 4.140 4.340 0.002 0.000 0.209 189 L C 2.491 179.430 176.870 0.115 0.000 1.083 189 L CA 1.465 56.420 54.840 0.192 0.000 0.752 189 L CB -0.340 41.805 42.059 0.144 0.000 0.899 189 L HN 0.187 nan 8.230 nan 0.000 0.433 190 K N 0.124 120.577 120.400 0.088 0.000 2.062 190 K HA -0.191 4.130 4.320 0.002 0.000 0.205 190 K C 2.170 178.805 176.600 0.058 0.000 1.051 190 K CA 1.089 57.414 56.287 0.063 0.000 0.941 190 K CB -0.042 32.490 32.500 0.053 0.000 0.719 190 K HN 0.199 nan 8.250 nan 0.000 0.440 191 K N 1.345 121.778 120.400 0.056 0.000 2.097 191 K HA -0.115 4.206 4.320 0.002 0.000 0.205 191 K C 1.299 177.931 176.600 0.054 0.000 1.050 191 K CA 1.224 57.536 56.287 0.041 0.000 0.938 191 K CB 0.237 32.750 32.500 0.022 0.000 0.718 191 K HN 0.022 nan 8.250 nan 0.000 0.442 192 E N 0.865 121.117 120.200 0.086 0.000 2.476 192 E HA -0.085 4.266 4.350 0.002 0.000 0.191 192 E C -0.382 176.278 176.600 0.100 0.000 1.064 192 E CA -0.037 56.432 56.400 0.115 0.000 0.866 192 E CB -0.271 29.558 29.700 0.216 0.000 0.952 192 E HN 0.425 nan 8.360 nan 0.000 0.492 193 N N 1.424 120.170 118.700 0.076 0.000 2.725 193 N HA -0.163 4.579 4.740 0.002 0.000 0.251 193 N C -0.616 174.921 175.510 0.046 0.000 1.031 193 N CA -0.203 52.880 53.050 0.054 0.000 0.720 193 N CB -0.506 38.007 38.487 0.044 0.000 0.930 193 N HN 0.059 nan 8.380 nan 0.000 0.543 194 I N 2.283 122.881 120.570 0.047 0.000 2.379 194 I HA 0.013 4.184 4.170 0.002 0.000 0.290 194 I C 1.566 177.662 176.117 -0.035 0.000 1.063 194 I CA 0.191 61.494 61.300 0.005 0.000 1.351 194 I CB 0.923 38.912 38.000 -0.019 0.000 1.410 194 I HN 0.325 nan 8.210 nan 0.000 0.505 195 D N 5.419 125.812 120.400 -0.012 0.000 2.367 195 D HA -0.038 4.603 4.640 0.002 0.000 0.207 195 D C 0.139 176.436 176.300 -0.004 0.000 1.034 195 D CA 0.267 54.262 54.000 -0.009 0.000 0.861 195 D CB 0.503 41.321 40.800 0.030 0.000 0.943 195 D HN 0.311 nan 8.370 nan 0.000 0.515 196 F N 0.993 120.842 119.950 -0.168 0.000 2.581 196 F HA 0.457 4.985 4.527 0.002 0.000 0.311 196 F C -1.718 173.931 175.800 -0.251 0.000 1.113 196 F CA -0.898 56.985 58.000 -0.194 0.000 0.935 196 F CB 2.180 41.129 39.000 -0.086 0.000 1.232 196 F HN -0.324 nan 8.300 nan 0.000 0.445 197 V N 6.332 125.589 119.914 -1.096 0.000 2.588 197 V HA 0.310 4.432 4.120 0.002 0.000 0.304 197 V C -1.456 174.226 176.094 -0.686 0.000 1.042 197 V CA -0.872 61.007 62.300 -0.702 0.000 0.877 197 V CB 1.808 33.219 31.823 -0.685 0.000 0.996 197 V HN 0.693 nan 8.190 nan 0.000 0.425 198 Y N 5.060 125.209 120.300 -0.252 0.000 2.330 198 Y HA 0.590 5.142 4.550 0.003 0.000 0.336 198 Y C -1.026 174.886 175.900 0.019 0.000 1.036 198 Y CA -0.639 57.440 58.100 -0.035 0.000 1.125 198 Y CB 1.326 39.870 38.460 0.139 0.000 1.194 198 Y HN 0.668 nan 8.280 nan 0.000 0.469 199 Y N 5.285 125.217 120.300 -0.614 0.000 2.326 199 Y HA 0.598 5.150 4.550 0.003 0.000 0.331 199 Y C -0.190 175.428 175.900 -0.470 0.000 0.962 199 Y CA -0.994 56.889 58.100 -0.362 0.000 1.167 199 Y CB 1.244 39.553 38.460 -0.252 0.000 1.148 199 Y HN 0.808 nan 8.280 nan 0.000 0.463 200 G N 3.344 111.652 108.800 -0.820 0.000 2.329 200 G HA2 0.555 4.517 3.960 0.002 0.000 0.309 200 G HA3 0.555 4.517 3.960 0.002 0.000 0.309 200 G C -0.184 174.102 174.900 -1.024 0.000 1.110 200 G CA 0.166 44.859 45.100 -0.679 0.000 0.923 200 G HN 1.186 nan 8.290 nan 0.000 0.430 201 G N 1.099 109.439 108.800 -0.767 0.000 2.344 201 G HA2 0.407 4.369 3.960 0.002 0.000 0.282 201 G HA3 0.407 4.369 3.960 0.002 0.000 0.282 201 G C -1.788 173.014 174.900 -0.163 0.000 1.281 201 G CA -0.814 43.982 45.100 -0.507 0.000 0.877 201 G HN 0.502 nan 8.290 nan 0.000 0.494 202 Y N -0.936 119.556 120.300 0.321 0.000 2.630 202 Y HA 0.491 5.042 4.550 0.002 0.000 0.337 202 Y C 1.429 177.417 175.900 0.147 0.000 1.051 202 Y CA -0.382 57.860 58.100 0.236 0.000 1.121 202 Y CB 1.045 39.546 38.460 0.068 0.000 1.299 202 Y HN 0.739 nan 8.280 nan 0.000 0.498 203 Y N -1.407 119.097 120.300 0.340 0.000 2.333 203 Y HA 0.048 4.599 4.550 0.002 0.000 0.290 203 Y C -1.516 174.401 175.900 0.030 0.000 1.144 203 Y CA 0.478 58.636 58.100 0.097 0.000 1.228 203 Y CB -2.118 36.337 38.460 -0.008 0.000 0.985 203 Y HN 0.347 nan 8.280 nan 0.000 0.542 204 P HA -0.114 nan 4.420 nan 0.000 0.215 204 P C 1.125 178.422 177.300 -0.006 0.000 1.157 204 P CA 2.107 65.167 63.100 -0.068 0.000 0.863 204 P CB 0.144 31.742 31.700 -0.171 0.000 0.787 205 E N -1.245 118.957 120.200 0.004 0.000 2.047 205 E HA -0.154 4.198 4.350 0.002 0.000 0.191 205 E C 1.950 178.312 176.600 -0.396 0.000 0.987 205 E CA 1.092 57.467 56.400 -0.041 0.000 0.799 205 E CB -0.993 28.744 29.700 0.062 0.000 0.752 205 E HN 0.086 nan 8.360 nan 0.000 0.449 206 M N 0.308 119.663 119.600 -0.408 0.000 2.080 206 M HA -0.058 4.423 4.480 0.002 0.000 0.260 206 M C 2.047 178.081 176.300 -0.443 0.000 1.068 206 M CA 2.238 57.210 55.300 -0.547 0.000 1.109 206 M CB -0.911 31.527 32.600 -0.270 0.000 1.342 206 M HN 0.148 nan 8.290 nan 0.000 0.405 207 G N -0.584 108.074 108.800 -0.236 0.000 2.440 207 G HA2 -0.224 3.737 3.960 0.002 0.000 0.218 207 G HA3 -0.224 3.737 3.960 0.002 0.000 0.218 207 G C 1.435 176.213 174.900 -0.203 0.000 1.154 207 G CA 0.766 45.756 45.100 -0.184 0.000 0.767 207 G HN 0.537 nan 8.290 nan 0.000 0.552 208 Q N -0.399 119.301 119.800 -0.167 0.000 2.084 208 Q HA -0.016 4.326 4.340 0.002 0.000 0.202 208 Q C 2.463 178.302 176.000 -0.269 0.000 0.978 208 Q CA 1.076 56.827 55.803 -0.087 0.000 0.844 208 Q CB -0.409 28.424 28.738 0.159 0.000 0.898 208 Q HN 0.582 nan 8.270 nan 0.000 0.426 209 M N 0.233 119.415 119.600 -0.696 0.000 2.086 209 M HA -0.170 4.311 4.480 0.002 0.000 0.261 209 M C 2.050 177.947 176.300 -0.673 0.000 1.067 209 M CA 1.265 56.016 55.300 -0.915 0.000 1.116 209 M CB -0.038 31.798 32.600 -1.273 0.000 1.348 209 M HN 0.144 nan 8.290 nan 0.000 0.407 210 L N -0.495 120.310 121.223 -0.697 0.000 1.989 210 L HA -0.267 4.074 4.340 0.002 0.000 0.211 210 L C 2.731 179.416 176.870 -0.307 0.000 1.071 210 L CA 1.721 56.198 54.840 -0.604 0.000 0.749 210 L CB -0.821 40.952 42.059 -0.477 0.000 0.890 210 L HN 0.372 nan 8.230 nan 0.000 0.431 211 R N 0.007 120.378 120.500 -0.214 0.000 2.083 211 R HA -0.220 4.122 4.340 0.002 0.000 0.237 211 R C 2.316 178.569 176.300 -0.079 0.000 1.137 211 R CA 1.867 57.903 56.100 -0.107 0.000 0.951 211 R CB -0.145 30.113 30.300 -0.069 0.000 0.851 211 R HN 0.443 nan 8.270 nan 0.000 0.434 212 Q N -0.621 119.128 119.800 -0.086 0.000 2.172 212 Q HA -0.057 4.285 4.340 0.002 0.000 0.200 212 Q C 2.099 178.088 176.000 -0.018 0.000 0.964 212 Q CA 1.265 57.054 55.803 -0.024 0.000 0.855 212 Q CB 0.005 28.763 28.738 0.034 0.000 0.918 212 Q HN 0.438 nan 8.270 nan 0.000 0.444 213 A N 1.253 124.035 122.820 -0.063 0.000 1.877 213 A HA -0.180 4.141 4.320 0.002 0.000 0.216 213 A C 2.006 179.611 177.584 0.035 0.000 1.186 213 A CA 1.192 53.239 52.037 0.017 0.000 0.620 213 A CB -0.251 18.780 19.000 0.052 0.000 0.822 213 A HN 0.114 nan 8.150 nan 0.000 0.443 214 R N 0.361 120.862 120.500 0.003 0.000 2.148 214 R HA -0.059 4.282 4.340 0.002 0.000 0.223 214 R C 2.492 178.804 176.300 0.020 0.000 1.088 214 R CA 1.429 57.543 56.100 0.023 0.000 0.985 214 R CB -1.155 29.151 30.300 0.010 0.000 0.880 214 R HN 0.735 nan 8.270 nan 0.000 0.451 215 S N 0.596 116.302 115.700 0.010 0.000 2.423 215 S HA -0.083 4.388 4.470 0.002 0.000 0.231 215 S C 1.776 176.389 174.600 0.022 0.000 1.014 215 S CA 1.133 59.342 58.200 0.014 0.000 0.965 215 S CB -0.293 62.913 63.200 0.010 0.000 0.785 215 S HN 0.184 nan 8.310 nan 0.000 0.495 216 V N -2.664 117.267 119.914 0.029 0.000 3.376 216 V HA 0.727 4.848 4.120 0.002 0.000 0.313 216 V C 1.307 177.424 176.094 0.037 0.000 1.393 216 V CA 0.101 62.420 62.300 0.033 0.000 1.125 216 V CB -0.809 31.036 31.823 0.037 0.000 1.037 216 V HN 0.774 nan 8.190 nan 0.000 0.440 217 G N 0.414 109.237 108.800 0.040 0.000 2.157 217 G HA2 -0.228 3.734 3.960 0.002 0.000 0.248 217 G HA3 -0.228 3.734 3.960 0.002 0.000 0.248 217 G C 0.015 174.946 174.900 0.051 0.000 0.979 217 G CA 0.209 45.334 45.100 0.042 0.000 0.650 217 G HN 0.552 nan 8.290 nan 0.000 0.529 218 L N 0.125 121.387 121.223 0.064 0.000 2.540 218 L HA 0.180 4.521 4.340 0.002 0.000 0.276 218 L C 1.519 178.440 176.870 0.086 0.000 1.212 218 L CA 0.689 55.575 54.840 0.078 0.000 0.893 218 L CB 0.683 42.812 42.059 0.115 0.000 1.138 218 L HN 0.215 nan 8.230 nan 0.000 0.491 219 K N 1.214 121.651 120.400 0.061 0.000 2.358 219 K HA 0.101 4.422 4.320 0.002 0.000 0.197 219 K C 0.287 176.909 176.600 0.037 0.000 1.025 219 K CA -0.151 56.171 56.287 0.059 0.000 1.104 219 K CB 0.325 32.852 32.500 0.045 0.000 0.855 219 K HN 0.590 nan 8.250 nan 0.000 0.531 220 T N 2.202 116.751 114.554 -0.009 0.000 2.905 220 T HA -0.092 4.260 4.350 0.002 0.000 0.299 220 T C 0.138 174.714 174.700 -0.208 0.000 1.024 220 T CA 0.328 62.317 62.100 -0.185 0.000 1.151 220 T CB 0.529 69.154 68.868 -0.405 0.000 0.987 220 T HN 0.101 nan 8.240 nan 0.000 0.535 221 Q N 2.372 122.051 119.800 -0.201 0.000 2.296 221 Q HA 0.386 4.727 4.340 0.002 0.000 0.262 221 Q C -1.364 174.311 176.000 -0.541 0.000 0.981 221 Q CA 0.166 55.891 55.803 -0.131 0.000 0.905 221 Q CB 0.108 28.914 28.738 0.113 0.000 1.186 221 Q HN 0.523 nan 8.270 nan 0.000 0.399 222 F N 3.170 122.976 119.950 -0.240 0.000 2.470 222 F HA 0.606 5.134 4.527 0.002 0.000 0.329 222 F C 0.194 175.831 175.800 -0.271 0.000 1.072 222 F CA -0.788 56.998 58.000 -0.357 0.000 0.989 222 F CB 1.657 40.506 39.000 -0.251 0.000 1.193 222 F HN 0.506 nan 8.300 nan 0.000 0.481 223 M N 1.144 120.666 119.600 -0.132 0.000 2.470 223 M HA 0.744 5.225 4.480 0.002 0.000 0.285 223 M C -1.130 175.006 176.300 -0.273 0.000 1.213 223 M CA -0.219 55.066 55.300 -0.026 0.000 0.901 223 M CB 2.443 35.207 32.600 0.273 0.000 1.718 223 M HN 0.716 nan 8.290 nan 0.000 0.469 224 G N 2.455 111.127 108.800 -0.213 0.000 2.708 224 G HA2 0.825 4.786 3.960 0.002 0.000 0.289 224 G HA3 0.825 4.786 3.960 0.002 0.000 0.289 224 G C -3.482 171.356 174.900 -0.103 0.000 1.416 224 G CA -1.039 43.842 45.100 -0.366 0.000 0.829 224 G HN 0.426 nan 8.290 nan 0.000 0.480 225 P HA 0.214 nan 4.420 nan 0.000 0.297 225 P C 0.511 177.916 177.300 0.177 0.000 1.307 225 P CA -0.296 62.857 63.100 0.087 0.000 0.773 225 P CB 1.502 33.208 31.700 0.010 0.000 1.265 226 E N 0.281 120.632 120.200 0.252 0.000 2.209 226 E HA -0.149 4.203 4.350 0.002 0.000 0.196 226 E C 1.835 178.595 176.600 0.266 0.000 0.993 226 E CA 2.120 58.706 56.400 0.309 0.000 0.819 226 E CB -1.664 28.300 29.700 0.440 0.000 0.745 226 E HN 0.610 nan 8.360 nan 0.000 0.477 227 G N 1.582 110.544 108.800 0.271 0.000 2.499 227 G HA2 -0.235 3.726 3.960 0.002 0.000 0.221 227 G HA3 -0.235 3.726 3.960 0.002 0.000 0.221 227 G C 1.668 177.004 174.900 0.727 0.000 1.109 227 G CA 1.659 46.987 45.100 0.380 0.000 0.749 227 G HN 0.395 nan 8.290 nan 0.000 0.568 228 V N -2.206 117.970 119.914 0.436 0.000 3.506 228 V HA 0.428 4.549 4.120 0.002 0.000 0.263 228 V C 1.719 177.836 176.094 0.038 0.000 1.203 228 V CA 0.726 63.197 62.300 0.284 0.000 1.133 228 V CB -0.110 31.760 31.823 0.078 0.000 0.802 228 V HN 0.199 nan 8.190 nan 0.000 0.459 229 G N 2.350 111.215 108.800 0.108 0.000 3.458 229 G HA2 0.221 4.182 3.960 0.002 0.000 0.256 229 G HA3 0.221 4.182 3.960 0.002 0.000 0.256 229 G C -0.048 174.920 174.900 0.112 0.000 0.938 229 G CA -0.287 44.639 45.100 -0.290 0.000 1.890 229 G HN 0.459 nan 8.290 nan 0.000 0.639 230 N N 0.202 118.809 118.700 -0.156 0.000 2.362 230 N HA 0.405 5.147 4.740 0.002 0.000 0.299 230 N C 1.359 176.791 175.510 -0.130 0.000 1.170 230 N CA -0.199 52.617 53.050 -0.390 0.000 0.825 230 N CB 2.042 39.824 38.487 -1.175 0.000 1.299 230 N HN 0.015 nan 8.380 nan 0.000 0.502 231 A N 1.419 124.167 122.820 -0.121 0.000 2.024 231 A HA -0.115 4.206 4.320 0.002 0.000 0.220 231 A C 2.005 179.520 177.584 -0.116 0.000 1.164 231 A CA 1.696 53.718 52.037 -0.026 0.000 0.643 231 A CB -0.429 18.535 19.000 -0.060 0.000 0.806 231 A HN 0.668 nan 8.150 nan 0.000 0.451 232 S N -0.781 114.706 115.700 -0.356 0.000 2.423 232 S HA -0.091 4.380 4.470 0.002 0.000 0.231 232 S C 1.771 176.265 174.600 -0.177 0.000 1.014 232 S CA 1.091 59.099 58.200 -0.320 0.000 0.965 232 S CB -0.377 62.473 63.200 -0.583 0.000 0.785 232 S HN 0.543 nan 8.310 nan 0.000 0.495 233 L N 1.983 123.081 121.223 -0.209 0.000 1.990 233 L HA -0.153 4.188 4.340 0.002 0.000 0.213 233 L C 2.147 178.998 176.870 -0.031 0.000 1.072 233 L CA 1.969 56.736 54.840 -0.122 0.000 0.755 233 L CB -0.960 40.913 42.059 -0.310 0.000 0.889 233 L HN 0.157 nan 8.230 nan 0.000 0.432 234 S N -0.113 115.639 115.700 0.086 0.000 2.402 234 S HA -0.118 4.353 4.470 0.002 0.000 0.229 234 S C 1.687 176.322 174.600 0.059 0.000 1.021 234 S CA 1.069 59.349 58.200 0.133 0.000 0.974 234 S CB -0.618 62.722 63.200 0.235 0.000 0.800 234 S HN 0.534 nan 8.310 nan 0.000 0.484 235 N N 1.804 120.522 118.700 0.029 0.000 2.084 235 N HA 0.016 4.758 4.740 0.002 0.000 0.190 235 N C 1.598 177.112 175.510 0.006 0.000 1.030 235 N CA 1.144 54.200 53.050 0.010 0.000 0.849 235 N CB -0.405 38.075 38.487 -0.011 0.000 1.012 235 N HN 0.397 nan 8.380 nan 0.000 0.423 236 I N 0.402 120.973 120.570 0.002 0.000 2.333 236 I HA -0.094 4.078 4.170 0.002 0.000 0.246 236 I C 2.150 178.257 176.117 -0.017 0.000 1.106 236 I CA 0.809 62.110 61.300 0.002 0.000 1.411 236 I CB -0.150 37.862 38.000 0.021 0.000 1.082 236 I HN 0.051 nan 8.210 nan 0.000 0.420 237 A N 0.299 123.101 122.820 -0.030 0.000 1.970 237 A HA 0.309 4.630 4.320 0.002 0.000 0.216 237 A C 1.665 179.235 177.584 -0.022 0.000 1.170 237 A CA 1.090 53.095 52.037 -0.054 0.000 0.645 237 A CB -0.812 18.143 19.000 -0.076 0.000 0.816 237 A HN 0.513 nan 8.150 nan 0.000 0.447 238 G N -0.366 108.438 108.800 0.006 0.000 2.528 238 G HA2 -0.325 3.636 3.960 0.002 0.000 0.262 238 G HA3 -0.325 3.636 3.960 0.002 0.000 0.262 238 G C 0.299 175.221 174.900 0.037 0.000 1.200 238 G CA 0.400 45.512 45.100 0.021 0.000 0.951 238 G HN 0.225 nan 8.290 nan 0.000 0.566 239 D N 0.850 121.270 120.400 0.034 0.000 2.218 239 D HA 0.115 4.757 4.640 0.002 0.000 0.204 239 D C 2.672 179.001 176.300 0.048 0.000 0.976 239 D CA 1.923 55.951 54.000 0.047 0.000 0.853 239 D CB -0.704 40.120 40.800 0.039 0.000 0.939 239 D HN 0.934 nan 8.370 nan 0.000 0.481 240 A N 0.731 123.563 122.820 0.019 0.000 2.131 240 A HA -0.060 4.261 4.320 0.002 0.000 0.220 240 A C 2.226 179.809 177.584 -0.002 0.000 1.158 240 A CA 1.661 53.695 52.037 -0.005 0.000 0.665 240 A CB -0.451 18.515 19.000 -0.058 0.000 0.795 240 A HN 0.233 nan 8.150 nan 0.000 0.460 241 A N -0.289 122.554 122.820 0.037 0.000 2.066 241 A HA 0.083 4.404 4.320 0.002 0.000 0.218 241 A C 1.091 178.763 177.584 0.145 0.000 1.157 241 A CA 0.920 53.007 52.037 0.083 0.000 0.670 241 A CB -0.272 18.838 19.000 0.183 0.000 0.804 241 A HN 0.500 nan 8.150 nan 0.000 0.453 242 E N -0.183 120.098 120.200 0.136 0.000 2.480 242 E HA 0.319 4.670 4.350 0.002 0.000 0.258 242 E C 1.150 177.825 176.600 0.124 0.000 0.984 242 E CA 1.003 57.493 56.400 0.150 0.000 0.930 242 E CB -0.298 29.493 29.700 0.151 0.000 0.936 242 E HN 0.847 nan 8.360 nan 0.000 0.466 243 G N 3.986 112.844 108.800 0.097 0.000 2.199 243 G HA2 -0.339 3.622 3.960 0.002 0.000 0.254 243 G HA3 -0.339 3.622 3.960 0.002 0.000 0.254 243 G C 0.466 175.445 174.900 0.132 0.000 0.982 243 G CA 0.230 45.395 45.100 0.107 0.000 0.632 243 G HN 0.603 nan 8.290 nan 0.000 0.529 244 M N 0.967 120.652 119.600 0.141 0.000 2.249 244 M HA 0.445 4.926 4.480 0.002 0.000 0.340 244 M C 0.293 176.696 176.300 0.172 0.000 1.166 244 M CA 0.392 55.773 55.300 0.135 0.000 1.115 244 M CB 0.255 32.885 32.600 0.049 0.000 1.606 244 M HN 0.200 nan 8.290 nan 0.000 0.448 245 L N 4.830 126.150 121.223 0.163 0.000 2.307 245 L HA 0.660 5.001 4.340 0.002 0.000 0.282 245 L C -0.585 176.379 176.870 0.157 0.000 1.051 245 L CA -0.654 54.294 54.840 0.179 0.000 0.804 245 L CB 1.737 43.925 42.059 0.215 0.000 1.197 245 L HN 0.509 nan 8.230 nan 0.000 0.431 246 V N 1.772 121.815 119.914 0.216 0.000 2.888 246 V HA 0.544 4.665 4.120 0.002 0.000 0.309 246 V C -0.340 175.945 176.094 0.318 0.000 1.114 246 V CA -0.317 62.117 62.300 0.223 0.000 0.940 246 V CB 2.716 34.653 31.823 0.190 0.000 1.021 246 V HN 0.853 nan 8.190 nan 0.000 0.426 247 T N 5.032 119.759 114.554 0.288 0.000 2.806 247 T HA 0.783 5.134 4.350 0.002 0.000 0.290 247 T C -0.403 174.593 174.700 0.494 0.000 0.966 247 T CA -0.530 61.791 62.100 0.368 0.000 1.060 247 T CB 1.205 70.214 68.868 0.234 0.000 0.927 247 T HN 0.677 nan 8.240 nan 0.000 0.485 248 M N 2.491 122.476 119.600 0.640 0.000 2.569 248 M HA 0.435 4.916 4.480 0.002 0.000 0.279 248 M C -2.683 173.901 176.300 0.475 0.000 1.253 248 M CA -2.387 53.240 55.300 0.544 0.000 0.867 248 M CB 2.962 35.684 32.600 0.205 0.000 1.727 248 M HN 0.380 nan 8.290 nan 0.000 0.467 249 P HA 0.069 nan 4.420 nan 0.000 0.271 249 P C -1.473 175.727 177.300 -0.168 0.000 1.244 249 P CA -0.297 62.761 63.100 -0.070 0.000 0.793 249 P CB 0.175 31.890 31.700 0.025 0.000 0.984 250 K N 0.506 120.636 120.400 -0.451 0.000 2.276 250 K HA 0.225 4.547 4.320 0.002 0.000 0.259 250 K C -0.490 175.669 176.600 -0.735 0.000 1.001 250 K CA -0.363 55.633 56.287 -0.485 0.000 0.927 250 K CB 0.207 32.375 32.500 -0.553 0.000 0.969 250 K HN 0.169 nan 8.250 nan 0.000 0.490 251 R N 2.138 122.372 120.500 -0.443 0.000 2.248 251 R HA 0.109 4.450 4.340 0.002 0.000 0.337 251 R C -0.234 175.783 176.300 -0.471 0.000 1.106 251 R CA -0.163 55.723 56.100 -0.358 0.000 0.959 251 R CB -0.435 29.754 30.300 -0.185 0.000 1.075 251 R HN 0.629 nan 8.270 nan 0.000 0.480 252 Y N 1.007 121.061 120.300 -0.409 0.000 2.373 252 Y HA -0.175 4.376 4.550 0.002 0.000 0.293 252 Y C 1.836 177.109 175.900 -1.045 0.000 1.129 252 Y CA 1.115 58.790 58.100 -0.708 0.000 1.226 252 Y CB -0.076 37.925 38.460 -0.766 0.000 1.000 252 Y HN 0.614 nan 8.280 nan 0.000 0.549 253 D N 0.135 120.049 120.400 -0.811 0.000 2.310 253 D HA -0.197 4.444 4.640 0.002 0.000 0.212 253 D C 1.321 177.438 176.300 -0.305 0.000 0.965 253 D CA 0.913 54.573 54.000 -0.566 0.000 0.879 253 D CB -0.279 40.534 40.800 0.023 0.000 0.921 253 D HN 0.395 nan 8.370 nan 0.000 0.510 254 Q N 0.078 119.720 119.800 -0.263 0.000 2.425 254 Q HA 0.000 4.341 4.340 0.002 0.000 0.204 254 Q C 0.059 175.953 176.000 -0.176 0.000 0.933 254 Q CA 0.012 55.714 55.803 -0.169 0.000 0.939 254 Q CB 0.254 28.914 28.738 -0.129 0.000 1.044 254 Q HN 0.179 nan 8.270 nan 0.000 0.513 255 D N 0.197 120.453 120.400 -0.240 0.000 2.417 255 D HA -0.004 4.637 4.640 0.002 0.000 0.250 255 D C -1.814 174.391 176.300 -0.158 0.000 1.166 255 D CA -1.920 51.965 54.000 -0.191 0.000 0.881 255 D CB 1.365 42.037 40.800 -0.213 0.000 1.164 255 D HN -0.095 nan 8.370 nan 0.000 0.467 256 P HA -0.144 nan 4.420 nan 0.000 0.216 256 P C 0.790 178.051 177.300 -0.066 0.000 1.150 256 P CA 1.685 64.740 63.100 -0.075 0.000 0.843 256 P CB 0.159 31.825 31.700 -0.056 0.000 0.787 257 A N -0.971 121.805 122.820 -0.073 0.000 2.119 257 A HA -0.118 4.204 4.320 0.002 0.000 0.217 257 A C 1.790 179.341 177.584 -0.056 0.000 1.153 257 A CA 1.308 53.313 52.037 -0.054 0.000 0.692 257 A CB -0.955 18.015 19.000 -0.050 0.000 0.799 257 A HN 0.131 nan 8.150 nan 0.000 0.458 258 N N -0.248 118.389 118.700 -0.105 0.000 2.322 258 N HA 0.019 4.760 4.740 0.002 0.000 0.194 258 N C 1.120 176.622 175.510 -0.013 0.000 1.126 258 N CA 0.164 53.148 53.050 -0.111 0.000 0.845 258 N CB 0.233 38.475 38.487 -0.408 0.000 0.976 258 N HN 0.388 nan 8.380 nan 0.000 0.475 259 Q N -0.232 119.561 119.800 -0.013 0.000 2.230 259 Q HA 0.098 4.440 4.340 0.002 0.000 0.202 259 Q C 1.918 177.953 176.000 0.057 0.000 0.963 259 Q CA 0.662 56.478 55.803 0.022 0.000 0.866 259 Q CB -0.483 28.254 28.738 -0.000 0.000 0.931 259 Q HN 0.349 nan 8.270 nan 0.000 0.452 260 G N 1.066 109.897 108.800 0.052 0.000 2.418 260 G HA2 -0.209 3.753 3.960 0.002 0.000 0.217 260 G HA3 -0.209 3.753 3.960 0.002 0.000 0.217 260 G C 1.549 176.501 174.900 0.085 0.000 1.158 260 G CA 0.558 45.694 45.100 0.060 0.000 0.771 260 G HN 0.324 nan 8.290 nan 0.000 0.545 261 I N 0.239 120.878 120.570 0.115 0.000 2.315 261 I HA -0.116 4.056 4.170 0.002 0.000 0.248 261 I C 2.748 178.963 176.117 0.164 0.000 1.117 261 I CA 0.248 61.622 61.300 0.124 0.000 1.404 261 I CB -0.239 37.815 38.000 0.091 0.000 1.071 261 I HN 0.009 nan 8.210 nan 0.000 0.419 262 V N 1.030 121.107 119.914 0.272 0.000 2.287 262 V HA -0.323 3.798 4.120 0.002 0.000 0.248 262 V C 2.082 178.251 176.094 0.125 0.000 1.053 262 V CA 2.126 64.572 62.300 0.244 0.000 1.027 262 V CB -0.640 31.309 31.823 0.209 0.000 0.646 262 V HN 0.421 nan 8.190 nan 0.000 0.447 263 D N 0.191 120.646 120.400 0.093 0.000 2.117 263 D HA -0.103 4.539 4.640 0.002 0.000 0.198 263 D C 2.234 178.567 176.300 0.055 0.000 0.982 263 D CA 1.563 55.600 54.000 0.062 0.000 0.828 263 D CB -0.388 40.441 40.800 0.049 0.000 0.967 263 D HN 0.446 nan 8.370 nan 0.000 0.464 264 A N 0.733 123.588 122.820 0.059 0.000 1.908 264 A HA -0.147 4.175 4.320 0.002 0.000 0.218 264 A C 2.387 179.995 177.584 0.039 0.000 1.181 264 A CA 1.040 53.106 52.037 0.049 0.000 0.627 264 A CB -0.797 18.238 19.000 0.059 0.000 0.818 264 A HN 0.206 nan 8.150 nan 0.000 0.445 265 L N -0.898 120.348 121.223 0.038 0.000 2.056 265 L HA -0.158 4.184 4.340 0.002 0.000 0.207 265 L C 2.594 179.483 176.870 0.032 0.000 1.078 265 L CA 1.489 56.342 54.840 0.022 0.000 0.749 265 L CB -0.372 41.689 42.059 0.004 0.000 0.901 265 L HN 0.327 nan 8.230 nan 0.000 0.433 266 K N 0.035 120.461 120.400 0.044 0.000 2.097 266 K HA -0.168 4.153 4.320 0.002 0.000 0.206 266 K C 2.211 178.828 176.600 0.029 0.000 1.049 266 K CA 1.356 57.666 56.287 0.038 0.000 0.933 266 K CB -0.248 32.278 32.500 0.044 0.000 0.717 266 K HN 0.294 nan 8.250 nan 0.000 0.442 267 A N 1.802 124.639 122.820 0.029 0.000 1.940 267 A HA -0.190 4.132 4.320 0.002 0.000 0.219 267 A C 1.443 179.038 177.584 0.019 0.000 1.176 267 A CA 1.872 53.922 52.037 0.023 0.000 0.631 267 A CB -0.316 18.698 19.000 0.024 0.000 0.814 267 A HN 0.174 nan 8.150 nan 0.000 0.446 268 D N -0.282 120.130 120.400 0.020 0.000 2.363 268 D HA 0.031 4.672 4.640 0.002 0.000 0.226 268 D C 0.002 176.311 176.300 0.014 0.000 1.020 268 D CA 0.386 54.396 54.000 0.016 0.000 0.892 268 D CB -0.036 40.774 40.800 0.016 0.000 0.900 268 D HN 0.359 nan 8.370 nan 0.000 0.531 269 K N 0.117 120.527 120.400 0.016 0.000 3.096 269 K HA -0.216 4.105 4.320 0.002 0.000 0.266 269 K C -0.208 176.401 176.600 0.015 0.000 1.043 269 K CA 0.656 56.952 56.287 0.015 0.000 0.758 269 K CB -1.734 30.772 32.500 0.011 0.000 1.260 269 K HN 0.304 nan 8.250 nan 0.000 0.481 270 K N 0.895 121.306 120.400 0.019 0.000 2.156 270 K HA 0.217 4.538 4.320 0.002 0.000 0.250 270 K C -0.286 176.331 176.600 0.029 0.000 0.955 270 K CA -0.904 55.395 56.287 0.020 0.000 0.855 270 K CB 1.173 33.682 32.500 0.015 0.000 1.101 270 K HN 0.003 nan 8.250 nan 0.000 0.434 271 D N 2.506 122.926 120.400 0.033 0.000 2.295 271 D HA 0.115 4.757 4.640 0.002 0.000 0.248 271 D C -1.713 174.631 176.300 0.073 0.000 1.154 271 D CA -2.039 51.993 54.000 0.052 0.000 0.857 271 D CB 1.153 41.981 40.800 0.047 0.000 1.117 271 D HN 0.184 nan 8.370 nan 0.000 0.468 272 P HA 0.048 nan 4.420 nan 0.000 0.261 272 P C 0.660 178.181 177.300 0.367 0.000 1.268 272 P CA 0.107 63.322 63.100 0.192 0.000 0.833 272 P CB 0.215 32.065 31.700 0.250 0.000 1.231 273 S N -1.368 114.487 115.700 0.259 0.000 2.501 273 S HA 0.153 4.625 4.470 0.002 0.000 0.220 273 S C 1.306 176.098 174.600 0.320 0.000 0.997 273 S CA -0.022 58.337 58.200 0.264 0.000 0.919 273 S CB -1.032 62.247 63.200 0.132 0.000 0.778 273 S HN 0.163 nan 8.310 nan 0.000 0.523 274 G N 2.822 111.813 108.800 0.319 0.000 2.406 274 G HA2 0.430 4.392 3.960 0.002 0.000 0.251 274 G HA3 0.430 4.392 3.960 0.002 0.000 0.251 274 G C -1.500 173.687 174.900 0.478 0.000 1.271 274 G CA -1.220 44.107 45.100 0.378 0.000 0.859 274 G HN 0.205 nan 8.290 nan 0.000 0.540 275 P HA -0.107 nan 4.420 nan 0.000 0.219 275 P C 0.868 178.315 177.300 0.246 0.000 1.150 275 P CA 1.012 64.365 63.100 0.421 0.000 0.814 275 P CB 0.141 31.967 31.700 0.210 0.000 0.787 276 Y N -0.636 119.862 120.300 0.331 0.000 2.509 276 Y HA -0.082 4.469 4.550 0.002 0.000 0.293 276 Y C 2.436 178.400 175.900 0.106 0.000 1.133 276 Y CA 0.413 58.635 58.100 0.203 0.000 1.283 276 Y CB -1.126 37.430 38.460 0.161 0.000 1.001 276 Y HN -0.252 nan 8.280 nan 0.000 0.555 277 V N -1.364 118.625 119.914 0.125 0.000 2.287 277 V HA -0.327 3.794 4.120 0.002 0.000 0.248 277 V C 1.748 177.667 176.094 -0.292 0.000 1.053 277 V CA 2.047 64.239 62.300 -0.181 0.000 1.027 277 V CB -0.731 30.814 31.823 -0.463 0.000 0.646 277 V HN 0.517 nan 8.190 nan 0.000 0.447 278 W N -0.504 120.823 121.300 0.045 0.000 2.453 278 W HA 0.084 4.746 4.660 0.002 0.000 0.289 278 W C 2.287 178.717 176.519 -0.148 0.000 1.215 278 W CA 0.404 57.693 57.345 -0.093 0.000 1.297 278 W CB -0.489 28.849 29.460 -0.203 0.000 1.113 278 W HN 0.132 nan 8.180 nan 0.000 0.551 279 I N -0.063 120.516 120.570 0.014 0.000 2.315 279 I HA -0.262 3.910 4.170 0.002 0.000 0.248 279 I C 2.190 178.350 176.117 0.072 0.000 1.117 279 I CA 1.412 62.695 61.300 -0.028 0.000 1.404 279 I CB -0.823 37.107 38.000 -0.116 0.000 1.071 279 I HN -0.074 nan 8.210 nan 0.000 0.419 280 T N -0.285 114.326 114.554 0.095 0.000 2.812 280 T HA -0.211 4.140 4.350 0.002 0.000 0.264 280 T C 1.807 176.550 174.700 0.070 0.000 1.042 280 T CA 1.177 63.319 62.100 0.070 0.000 1.140 280 T CB -0.428 68.459 68.868 0.032 0.000 0.870 280 T HN 0.279 nan 8.240 nan 0.000 0.445 281 Y N 2.197 122.466 120.300 -0.053 0.000 2.151 281 Y HA -0.145 4.407 4.550 0.002 0.000 0.284 281 Y C 2.521 178.421 175.900 0.002 0.000 1.166 281 Y CA 0.971 59.045 58.100 -0.044 0.000 1.163 281 Y CB -0.699 37.716 38.460 -0.075 0.000 0.974 281 Y HN 0.196 nan 8.280 nan 0.000 0.511 282 A N -0.051 122.927 122.820 0.264 0.000 1.930 282 A HA -0.071 4.250 4.320 0.002 0.000 0.217 282 A C 2.419 180.094 177.584 0.151 0.000 1.175 282 A CA 1.670 53.820 52.037 0.188 0.000 0.627 282 A CB -1.372 17.680 19.000 0.087 0.000 0.815 282 A HN 0.558 nan 8.150 nan 0.000 0.443 283 A N -0.480 122.412 122.820 0.121 0.000 1.933 283 A HA 0.014 4.335 4.320 0.002 0.000 0.218 283 A C 2.202 179.808 177.584 0.036 0.000 1.175 283 A CA 1.737 53.837 52.037 0.106 0.000 0.628 283 A CB -0.852 18.196 19.000 0.080 0.000 0.814 283 A HN 0.379 nan 8.150 nan 0.000 0.444 284 V N -0.068 119.834 119.914 -0.020 0.000 2.343 284 V HA -0.319 3.803 4.120 0.002 0.000 0.247 284 V C 2.606 178.659 176.094 -0.068 0.000 1.051 284 V CA 2.224 64.473 62.300 -0.085 0.000 1.036 284 V CB -0.974 30.739 31.823 -0.183 0.000 0.654 284 V HN 0.634 nan 8.190 nan 0.000 0.451 285 Q N -0.217 119.572 119.800 -0.019 0.000 2.124 285 Q HA -0.170 4.171 4.340 0.002 0.000 0.202 285 Q C 2.515 178.548 176.000 0.055 0.000 0.977 285 Q CA 1.900 57.724 55.803 0.035 0.000 0.850 285 Q CB -0.229 28.588 28.738 0.132 0.000 0.901 285 Q HN 0.612 nan 8.270 nan 0.000 0.429 286 S N 0.920 116.677 115.700 0.096 0.000 2.355 286 S HA -0.130 4.341 4.470 0.002 0.000 0.222 286 S C 1.813 176.410 174.600 -0.004 0.000 1.031 286 S CA 0.851 59.130 58.200 0.133 0.000 0.993 286 S CB -0.288 63.078 63.200 0.278 0.000 0.859 286 S HN 0.240 nan 8.310 nan 0.000 0.453 287 L N 2.162 123.352 121.223 -0.056 0.000 2.012 287 L HA -0.078 4.263 4.340 0.002 0.000 0.210 287 L C 2.366 179.147 176.870 -0.148 0.000 1.073 287 L CA 2.085 56.842 54.840 -0.139 0.000 0.748 287 L CB -1.135 40.828 42.059 -0.159 0.000 0.891 287 L HN 0.257 nan 8.230 nan 0.000 0.431 288 A N -1.891 120.867 122.820 -0.103 0.000 1.902 288 A HA -0.204 4.118 4.320 0.002 0.000 0.217 288 A C 2.275 179.822 177.584 -0.061 0.000 1.181 288 A CA 2.258 54.240 52.037 -0.092 0.000 0.623 288 A CB -1.209 17.752 19.000 -0.065 0.000 0.818 288 A HN 0.525 nan 8.150 nan 0.000 0.443 289 T N 0.211 114.749 114.554 -0.026 0.000 2.708 289 T HA -0.049 4.302 4.350 0.002 0.000 0.266 289 T C 2.228 176.915 174.700 -0.022 0.000 1.037 289 T CA 1.679 63.779 62.100 -0.002 0.000 1.146 289 T CB -0.445 68.449 68.868 0.044 0.000 0.865 289 T HN 0.607 nan 8.240 nan 0.000 0.435 290 A N 1.087 123.877 122.820 -0.050 0.000 1.902 290 A HA 0.005 4.326 4.320 0.002 0.000 0.217 290 A C 2.306 179.844 177.584 -0.077 0.000 1.181 290 A CA 1.216 53.213 52.037 -0.067 0.000 0.623 290 A CB -0.871 18.065 19.000 -0.107 0.000 0.818 290 A HN 0.474 nan 8.150 nan 0.000 0.443 291 L N -0.681 120.473 121.223 -0.115 0.000 2.042 291 L HA -0.246 4.095 4.340 0.002 0.000 0.210 291 L C 2.665 179.499 176.870 -0.061 0.000 1.076 291 L CA 1.882 56.653 54.840 -0.115 0.000 0.749 291 L CB -0.593 41.367 42.059 -0.166 0.000 0.893 291 L HN 0.489 nan 8.230 nan 0.000 0.432 292 E N -0.440 119.731 120.200 -0.047 0.000 2.047 292 E HA -0.247 4.104 4.350 0.002 0.000 0.191 292 E C 2.291 178.883 176.600 -0.015 0.000 0.987 292 E CA 1.090 57.475 56.400 -0.025 0.000 0.799 292 E CB -0.068 29.622 29.700 -0.016 0.000 0.752 292 E HN 0.332 nan 8.360 nan 0.000 0.449 293 R N 0.641 121.133 120.500 -0.013 0.000 2.075 293 R HA -0.088 4.253 4.340 0.002 0.000 0.226 293 R C 2.445 178.743 176.300 -0.004 0.000 1.114 293 R CA 1.853 57.951 56.100 -0.003 0.000 0.972 293 R CB -0.114 30.189 30.300 0.003 0.000 0.869 293 R HN 0.232 nan 8.270 nan 0.000 0.437 294 T N -3.539 111.009 114.554 -0.011 0.000 2.937 294 T HA 0.140 4.492 4.350 0.002 0.000 0.260 294 T C 1.533 176.231 174.700 -0.003 0.000 1.051 294 T CA 0.720 62.816 62.100 -0.007 0.000 1.141 294 T CB -0.065 68.797 68.868 -0.010 0.000 0.879 294 T HN 0.417 nan 8.240 nan 0.000 0.459 295 G N 0.876 109.672 108.800 -0.007 0.000 2.155 295 G HA2 -0.243 3.718 3.960 0.002 0.000 0.257 295 G HA3 -0.243 3.718 3.960 0.002 0.000 0.257 295 G C 0.152 175.056 174.900 0.006 0.000 0.983 295 G CA 0.505 45.604 45.100 -0.001 0.000 0.676 295 G HN 1.025 nan 8.290 nan 0.000 0.528 296 S N -0.334 115.370 115.700 0.007 0.000 2.593 296 S HA 0.558 5.029 4.470 0.002 0.000 0.297 296 S C 0.930 175.556 174.600 0.043 0.000 1.112 296 S CA 0.391 58.605 58.200 0.023 0.000 1.043 296 S CB 1.388 64.602 63.200 0.023 0.000 1.054 296 S HN 0.470 nan 8.310 nan 0.000 0.516 297 D N 1.508 121.955 120.400 0.078 0.000 2.369 297 D HA 0.105 4.746 4.640 0.002 0.000 0.211 297 D C -0.224 176.195 176.300 0.199 0.000 1.077 297 D CA -0.003 54.094 54.000 0.162 0.000 0.842 297 D CB -0.082 40.805 40.800 0.145 0.000 0.947 297 D HN 0.574 nan 8.370 nan 0.000 0.509 298 E N 1.361 121.633 120.200 0.121 0.000 2.152 298 E HA 0.143 4.494 4.350 0.002 0.000 0.285 298 E C -1.762 174.922 176.600 0.140 0.000 1.043 298 E CA -1.895 54.566 56.400 0.101 0.000 0.839 298 E CB 1.593 31.332 29.700 0.064 0.000 1.069 298 E HN -0.032 nan 8.360 nan 0.000 0.399 299 P HA -0.257 nan 4.420 nan 0.000 0.217 299 P C 1.304 178.716 177.300 0.187 0.000 1.158 299 P CA 0.924 64.139 63.100 0.191 0.000 0.887 299 P CB 0.198 31.953 31.700 0.091 0.000 0.792 300 L N -0.786 120.569 121.223 0.219 0.000 2.083 300 L HA -0.095 4.246 4.340 0.002 0.000 0.209 300 L C 2.206 179.102 176.870 0.043 0.000 1.083 300 L CA 2.030 56.952 54.840 0.138 0.000 0.752 300 L CB -1.589 40.541 42.059 0.119 0.000 0.899 300 L HN -0.118 nan 8.230 nan 0.000 0.433 301 A N -0.718 122.131 122.820 0.047 0.000 1.933 301 A HA -0.159 4.163 4.320 0.002 0.000 0.218 301 A C 2.234 179.817 177.584 -0.003 0.000 1.175 301 A CA 1.888 53.935 52.037 0.018 0.000 0.628 301 A CB -0.778 18.236 19.000 0.024 0.000 0.814 301 A HN 0.495 nan 8.150 nan 0.000 0.444 302 L N -0.682 120.542 121.223 0.002 0.000 2.056 302 L HA -0.140 4.201 4.340 0.002 0.000 0.207 302 L C 2.502 179.318 176.870 -0.089 0.000 1.078 302 L CA 1.006 55.819 54.840 -0.046 0.000 0.749 302 L CB -0.665 41.361 42.059 -0.056 0.000 0.901 302 L HN 0.228 nan 8.230 nan 0.000 0.433 303 V N -0.030 119.840 119.914 -0.074 0.000 2.295 303 V HA -0.274 3.848 4.120 0.002 0.000 0.246 303 V C 2.515 178.531 176.094 -0.131 0.000 1.049 303 V CA 1.715 63.933 62.300 -0.136 0.000 1.024 303 V CB -0.558 31.212 31.823 -0.088 0.000 0.648 303 V HN 0.405 nan 8.190 nan 0.000 0.447 304 K N -0.036 120.319 120.400 -0.075 0.000 2.063 304 K HA -0.261 4.061 4.320 0.002 0.000 0.208 304 K C 1.967 178.544 176.600 -0.039 0.000 1.048 304 K CA 1.991 58.248 56.287 -0.050 0.000 0.928 304 K CB -0.360 32.121 32.500 -0.032 0.000 0.713 304 K HN 0.549 nan 8.250 nan 0.000 0.442 305 D N 0.958 121.333 120.400 -0.042 0.000 2.117 305 D HA -0.139 4.503 4.640 0.002 0.000 0.197 305 D C 1.836 178.122 176.300 -0.024 0.000 0.987 305 D CA 0.999 54.983 54.000 -0.025 0.000 0.829 305 D CB 0.043 40.825 40.800 -0.029 0.000 0.961 305 D HN 0.065 nan 8.370 nan 0.000 0.460 306 L N -0.171 120.993 121.223 -0.099 0.000 2.109 306 L HA -0.065 4.276 4.340 0.002 0.000 0.207 306 L C 2.468 179.352 176.870 0.023 0.000 1.086 306 L CA 0.936 55.699 54.840 -0.129 0.000 0.760 306 L CB -0.289 41.438 42.059 -0.554 0.000 0.910 306 L HN 0.018 nan 8.230 nan 0.000 0.437 307 K N -0.010 120.370 120.400 -0.032 0.000 2.147 307 K HA -0.111 4.211 4.320 0.002 0.000 0.205 307 K C 2.112 178.785 176.600 0.122 0.000 1.049 307 K CA 1.316 57.657 56.287 0.089 0.000 0.936 307 K CB -0.123 32.392 32.500 0.025 0.000 0.722 307 K HN 0.291 nan 8.250 nan 0.000 0.446 308 A N 1.094 123.960 122.820 0.076 0.000 1.943 308 A HA 0.005 4.326 4.320 0.002 0.000 0.213 308 A C 1.552 179.188 177.584 0.086 0.000 1.181 308 A CA 0.866 52.945 52.037 0.069 0.000 0.653 308 A CB 0.094 19.119 19.000 0.041 0.000 0.833 308 A HN 0.152 nan 8.150 nan 0.000 0.451 309 N N -1.019 117.740 118.700 0.098 0.000 2.227 309 N HA 0.261 5.002 4.740 0.002 0.000 0.196 309 N C 0.960 176.553 175.510 0.139 0.000 1.142 309 N CA 0.937 54.044 53.050 0.095 0.000 0.887 309 N CB 0.851 39.377 38.487 0.066 0.000 1.022 309 N HN 0.568 nan 8.380 nan 0.000 0.500 310 G N 1.049 109.995 108.800 0.243 0.000 2.752 310 G HA2 0.092 4.053 3.960 0.002 0.000 0.234 310 G HA3 0.092 4.053 3.960 0.002 0.000 0.234 310 G C -0.791 174.298 174.900 0.315 0.000 1.367 310 G CA -0.242 45.060 45.100 0.337 0.000 0.879 310 G HN 0.590 nan 8.290 nan 0.000 0.563 311 A N -0.373 122.598 122.820 0.252 0.000 2.547 311 A HA 0.725 5.046 4.320 0.002 0.000 0.297 311 A C -0.556 177.078 177.584 0.083 0.000 1.056 311 A CA -0.423 51.732 52.037 0.197 0.000 0.688 311 A CB 1.406 20.604 19.000 0.330 0.000 1.282 311 A HN 0.993 nan 8.150 nan 0.000 0.400 312 N N 1.652 120.393 118.700 0.068 0.000 2.438 312 N HA 0.645 5.387 4.740 0.002 0.000 0.282 312 N C -0.117 175.424 175.510 0.052 0.000 1.037 312 N CA 0.365 53.437 53.050 0.037 0.000 0.942 312 N CB 1.754 40.260 38.487 0.031 0.000 1.136 312 N HN 0.923 nan 8.380 nan 0.000 0.481 313 T N -3.622 110.950 114.554 0.029 0.000 2.778 313 T HA 0.240 4.592 4.350 0.002 0.000 0.293 313 T C 1.184 175.893 174.700 0.014 0.000 1.144 313 T CA -0.746 61.388 62.100 0.056 0.000 1.010 313 T CB 0.521 69.424 68.868 0.059 0.000 1.325 313 T HN 0.074 nan 8.240 nan 0.000 0.515 314 V N 0.039 119.971 119.914 0.030 0.000 2.867 314 V HA 0.072 4.194 4.120 0.002 0.000 0.260 314 V C 1.798 177.803 176.094 -0.149 0.000 1.099 314 V CA 1.655 63.931 62.300 -0.040 0.000 1.122 314 V CB -1.523 30.304 31.823 0.006 0.000 0.708 314 V HN 0.831 nan 8.190 nan 0.000 0.490 315 I N -1.612 118.827 120.570 -0.218 0.000 3.941 315 I HA 0.788 4.960 4.170 0.002 0.000 0.335 315 I C 0.767 176.806 176.117 -0.129 0.000 1.402 315 I CA 0.259 61.323 61.300 -0.392 0.000 1.112 315 I CB -0.141 37.410 38.000 -0.748 0.000 1.043 315 I HN 0.443 nan 8.210 nan 0.000 0.395 316 G N 2.142 110.887 108.800 -0.092 0.000 2.384 316 G HA2 -0.062 3.900 3.960 0.002 0.000 0.668 316 G HA3 -0.062 3.900 3.960 0.002 0.000 0.668 316 G C -3.247 171.607 174.900 -0.076 0.000 1.280 316 G CA -0.747 44.311 45.100 -0.070 0.000 0.992 316 G HN 0.072 nan 8.290 nan 0.000 0.512 317 P HA 0.423 nan 4.420 nan 0.000 0.271 317 P C -0.118 177.099 177.300 -0.139 0.000 1.226 317 P CA 0.087 63.143 63.100 -0.073 0.000 0.765 317 P CB 0.628 32.299 31.700 -0.049 0.000 0.835 318 L N 3.820 124.920 121.223 -0.204 0.000 2.309 318 L HA 0.488 4.829 4.340 0.002 0.000 0.282 318 L C 0.634 177.252 176.870 -0.419 0.000 1.036 318 L CA -0.513 54.050 54.840 -0.461 0.000 0.806 318 L CB 1.284 42.846 42.059 -0.829 0.000 1.220 318 L HN 0.365 nan 8.230 nan 0.000 0.429 319 N N 3.013 121.460 118.700 -0.421 0.000 2.461 319 N HA 0.331 5.073 4.740 0.002 0.000 0.284 319 N C -1.498 173.913 175.510 -0.165 0.000 1.049 319 N CA -0.432 52.525 53.050 -0.155 0.000 0.889 319 N CB 1.613 40.064 38.487 -0.060 0.000 1.365 319 N HN 0.425 nan 8.380 nan 0.000 0.499 320 W N 1.832 123.155 121.300 0.038 0.000 2.449 320 W HA 0.204 4.865 4.660 0.002 0.000 0.331 320 W C 0.543 177.083 176.519 0.034 0.000 1.119 320 W CA -0.529 56.841 57.345 0.040 0.000 1.240 320 W CB 1.145 30.628 29.460 0.038 0.000 1.251 320 W HN 0.507 nan 8.180 nan 0.000 0.576 321 D N -0.035 120.526 120.400 0.268 0.000 2.433 321 D HA -0.004 4.638 4.640 0.002 0.000 0.255 321 D C 0.721 177.111 176.300 0.149 0.000 1.226 321 D CA -0.183 53.918 54.000 0.167 0.000 1.015 321 D CB 0.591 41.462 40.800 0.118 0.000 1.091 321 D HN 0.244 nan 8.370 nan 0.000 0.527 322 E N -0.869 119.388 120.200 0.095 0.000 2.268 322 E HA -0.100 4.252 4.350 0.002 0.000 0.195 322 E C 1.354 177.988 176.600 0.057 0.000 0.995 322 E CA 1.156 57.595 56.400 0.065 0.000 0.836 322 E CB -0.022 29.705 29.700 0.045 0.000 0.763 322 E HN 0.453 nan 8.360 nan 0.000 0.491 323 K N -1.751 118.692 120.400 0.072 0.000 2.418 323 K HA 0.151 4.472 4.320 0.002 0.000 0.195 323 K C 0.959 177.606 176.600 0.078 0.000 1.035 323 K CA 0.575 56.900 56.287 0.064 0.000 1.003 323 K CB 0.499 33.034 32.500 0.059 0.000 0.793 323 K HN 0.224 nan 8.250 nan 0.000 0.494 324 G N 1.540 110.408 108.800 0.114 0.000 2.184 324 G HA2 -0.156 3.805 3.960 0.002 0.000 0.206 324 G HA3 -0.156 3.805 3.960 0.002 0.000 0.206 324 G C -0.533 174.544 174.900 0.295 0.000 0.995 324 G CA -0.350 44.827 45.100 0.129 0.000 0.651 324 G HN 0.201 nan 8.290 nan 0.000 0.511 325 D N 0.353 120.921 120.400 0.279 0.000 2.253 325 D HA 0.534 5.175 4.640 0.002 0.000 0.249 325 D C 0.992 177.444 176.300 0.254 0.000 1.049 325 D CA -0.352 53.803 54.000 0.258 0.000 0.929 325 D CB 1.380 42.267 40.800 0.144 0.000 1.176 325 D HN 0.206 nan 8.370 nan 0.000 0.437 326 L N 1.395 122.681 121.223 0.106 0.000 2.426 326 L HA 0.122 4.464 4.340 0.002 0.000 0.271 326 L C 0.867 177.738 176.870 0.001 0.000 1.169 326 L CA -0.059 54.719 54.840 -0.104 0.000 0.836 326 L CB 0.382 42.373 42.059 -0.113 0.000 1.112 326 L HN 0.044 nan 8.230 nan 0.000 0.465 327 K N 1.738 122.116 120.400 -0.036 0.000 2.276 327 K HA 0.367 4.688 4.320 0.002 0.000 0.283 327 K C 0.786 177.392 176.600 0.010 0.000 1.044 327 K CA 0.417 56.709 56.287 0.008 0.000 0.944 327 K CB 0.953 33.453 32.500 -0.000 0.000 1.012 327 K HN 0.846 nan 8.250 nan 0.000 0.472 328 G N 2.733 111.563 108.800 0.050 0.000 2.132 328 G HA2 -0.286 3.675 3.960 0.002 0.000 0.234 328 G HA3 -0.286 3.675 3.960 0.002 0.000 0.234 328 G C -0.326 174.600 174.900 0.044 0.000 0.989 328 G CA -0.479 44.640 45.100 0.032 0.000 0.676 328 G HN 0.606 nan 8.290 nan 0.000 0.522 329 F N 2.359 122.285 119.950 -0.041 0.000 2.413 329 F HA 0.494 5.022 4.527 0.002 0.000 0.359 329 F C -0.170 175.582 175.800 -0.080 0.000 1.122 329 F CA -0.783 57.166 58.000 -0.085 0.000 1.160 329 F CB 0.564 39.509 39.000 -0.092 0.000 1.146 329 F HN 0.047 nan 8.300 nan 0.000 0.514 330 D N 6.182 126.494 120.400 -0.146 0.000 2.163 330 D HA 0.258 4.900 4.640 0.002 0.000 0.248 330 D C -0.839 175.395 176.300 -0.109 0.000 1.035 330 D CA 0.024 54.025 54.000 0.000 0.000 0.872 330 D CB 1.641 42.418 40.800 -0.039 0.000 1.183 330 D HN 0.250 nan 8.370 nan 0.000 0.445 331 F N 0.265 120.319 119.950 0.174 0.000 2.443 331 F HA 0.530 5.059 4.527 0.002 0.000 0.335 331 F C 1.167 177.044 175.800 0.129 0.000 1.104 331 F CA -0.627 57.494 58.000 0.202 0.000 1.013 331 F CB 1.906 41.056 39.000 0.249 0.000 1.136 331 F HN 0.194 nan 8.300 nan 0.000 0.470 332 G N 1.135 110.131 108.800 0.325 0.000 2.471 332 G HA2 0.606 4.567 3.960 0.002 0.000 0.332 332 G HA3 0.606 4.567 3.960 0.002 0.000 0.332 332 G C -1.446 173.498 174.900 0.073 0.000 1.176 332 G CA -0.742 44.418 45.100 0.100 0.000 0.949 332 G HN 0.457 nan 8.290 nan 0.000 0.488 333 V N 0.337 120.106 119.914 -0.241 0.000 2.472 333 V HA 0.635 4.756 4.120 0.002 0.000 0.290 333 V C -0.770 175.038 176.094 -0.476 0.000 1.037 333 V CA -0.294 61.854 62.300 -0.253 0.000 0.908 333 V CB 0.917 32.381 31.823 -0.598 0.000 0.985 333 V HN 0.516 nan 8.190 nan 0.000 0.454 334 F N 1.612 121.563 119.950 0.002 0.000 2.603 334 F HA 0.549 5.077 4.527 0.002 0.000 0.317 334 F C 0.020 175.872 175.800 0.088 0.000 1.066 334 F CA -0.711 57.328 58.000 0.065 0.000 0.941 334 F CB 1.969 41.063 39.000 0.157 0.000 1.291 334 F HN 0.368 nan 8.300 nan 0.000 0.472 335 Q N 2.328 122.270 119.800 0.236 0.000 2.322 335 Q HA 0.196 4.538 4.340 0.002 0.000 0.265 335 Q C -1.319 174.640 176.000 -0.068 0.000 0.985 335 Q CA -0.530 55.334 55.803 0.102 0.000 0.849 335 Q CB 1.609 30.373 28.738 0.043 0.000 1.274 335 Q HN 0.769 nan 8.270 nan 0.000 0.449 336 W N 3.824 124.977 121.300 -0.245 0.000 2.332 336 W HA 0.332 4.994 4.660 0.002 0.000 0.351 336 W C -0.472 175.718 176.519 -0.548 0.000 1.195 336 W CA -0.099 57.085 57.345 -0.269 0.000 1.334 336 W CB 1.315 30.728 29.460 -0.079 0.000 1.206 336 W HN 0.731 nan 8.180 nan 0.000 0.637 337 H N 0.341 119.392 119.070 -0.031 0.000 2.946 337 H HA 0.273 4.831 4.556 0.002 0.000 0.365 337 H C 0.648 176.028 175.328 0.086 0.000 1.197 337 H CA -0.048 56.012 56.048 0.020 0.000 1.131 337 H CB 1.550 31.265 29.762 -0.078 0.000 1.849 337 H HN 0.464 nan 8.280 nan 0.000 0.555 338 A N 0.743 123.690 122.820 0.211 0.000 2.019 338 A HA -0.181 4.140 4.320 0.002 0.000 0.219 338 A C 1.350 178.998 177.584 0.106 0.000 1.164 338 A CA 1.925 54.047 52.037 0.143 0.000 0.644 338 A CB -0.519 18.541 19.000 0.100 0.000 0.805 338 A HN 0.711 nan 8.150 nan 0.000 0.449 339 D N -2.392 118.053 120.400 0.075 0.000 2.340 339 D HA 0.282 4.923 4.640 0.002 0.000 0.220 339 D C 1.191 177.500 176.300 0.016 0.000 1.039 339 D CA 0.939 54.957 54.000 0.031 0.000 0.866 339 D CB -0.488 40.309 40.800 -0.005 0.000 0.913 339 D HN 0.707 nan 8.370 nan 0.000 0.523 340 G N 0.186 109.004 108.800 0.030 0.000 2.241 340 G HA2 -0.311 3.651 3.960 0.002 0.000 0.244 340 G HA3 -0.311 3.651 3.960 0.002 0.000 0.244 340 G C 0.528 175.236 174.900 -0.319 0.000 0.998 340 G CA 0.451 45.545 45.100 -0.009 0.000 0.621 340 G HN 0.862 nan 8.290 nan 0.000 0.519 341 S N 0.079 115.613 115.700 -0.276 0.000 2.600 341 S HA 0.711 5.182 4.470 0.002 0.000 0.265 341 S C 0.253 174.527 174.600 -0.542 0.000 1.325 341 S CA 0.897 58.910 58.200 -0.312 0.000 1.002 341 S CB 1.760 64.882 63.200 -0.129 0.000 0.921 341 S HN 2.059 nan 8.310 nan 0.000 0.554 342 S N -0.114 115.346 115.700 -0.400 0.000 2.556 342 S HA 0.710 5.181 4.470 0.002 0.000 0.271 342 S C -0.958 173.685 174.600 0.071 0.000 1.135 342 S CA -0.849 57.149 58.200 -0.336 0.000 0.858 342 S CB 1.473 64.234 63.200 -0.733 0.000 1.114 342 S HN 0.789 nan 8.310 nan 0.000 0.468 343 T N 1.750 116.438 114.554 0.224 0.000 2.863 343 T HA 0.465 4.816 4.350 0.002 0.000 0.285 343 T C -0.541 174.303 174.700 0.239 0.000 1.009 343 T CA -0.796 61.458 62.100 0.255 0.000 0.989 343 T CB 1.467 70.508 68.868 0.288 0.000 1.004 343 T HN 0.773 nan 8.240 nan 0.000 0.455 344 K N 1.949 122.412 120.400 0.104 0.000 2.472 344 K HA 0.184 4.505 4.320 0.002 0.000 0.280 344 K C 1.238 177.752 176.600 -0.142 0.000 1.028 344 K CA -0.051 56.083 56.287 -0.256 0.000 1.045 344 K CB 0.289 32.661 32.500 -0.214 0.000 0.902 344 K HN 0.710 nan 8.250 nan 0.000 0.478 345 A N 3.602 126.293 122.820 -0.216 0.000 2.015 345 A HA 0.034 4.355 4.320 0.002 0.000 0.219 345 A C 0.858 178.457 177.584 0.025 0.000 1.163 345 A CA 1.942 53.948 52.037 -0.051 0.000 0.646 345 A CB -0.354 18.559 19.000 -0.144 0.000 0.806 345 A HN 0.866 nan 8.150 nan 0.000 0.448 346 K N 0.000 120.378 120.400 -0.036 0.000 2.780 346 K HA 0.000 4.321 4.320 0.002 0.000 0.191 346 K CA 0.000 nan 56.287 nan 0.000 0.838 346 K CB 0.000 nan 32.500 nan 0.000 1.064 346 K HN 0.000 nan 8.250 nan 0.000 0.543