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 1kyi_1_C DATA FIRST_RESID 2 DATA SEQUENCE SEMTPREIVS ELDQHIIGQA DAKRAVAIAL RNRWRRMQLQ EPLRHEVTPK DATA SEQUENCE NILMIGPTGV GKTEIARRLA KLANAPFIKV EATKFTXXXX XXXEVDSIIR DATA SEQUENCE DLTDSAMKLV RQQEIAKNXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXXXX XXXXXXXXXA AKLINPEELK QKAIDAVEQN DATA SEQUENCE GIVFIDEIDK ICKKXXXXGA DVSREGVQRD LLPLVEGSTV STKHGMVKTD DATA SEQUENCE HILFIASGAF QVARPSDLIP ELQGRLPIRV ELTALSAADF ERILTEPHAS DATA SEQUENCE LTEQYKALMA TEGVNIAFTT DAVKKIAEAA FRVNEKTENI GARRLHTVME DATA SEQUENCE RLMDKISFSA SDMNGQTVNI DAAYVADALG EVVENEDLSR FIL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.550 174.600 -0.084 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.323 63.200 0.205 0.000 0.593 3 E N 0.608 120.635 120.200 -0.289 0.000 2.401 3 E HA 0.539 4.889 4.350 -0.000 0.000 0.280 3 E C -0.878 175.520 176.600 -0.336 0.000 1.039 3 E CA -0.483 55.752 56.400 -0.274 0.000 0.814 3 E CB 0.777 30.320 29.700 -0.261 0.000 1.275 3 E HN 0.134 nan 8.360 nan 0.000 0.448 4 M N 0.822 120.300 119.600 -0.203 0.000 2.150 4 M HA 0.199 4.679 4.480 -0.000 0.000 0.278 4 M C 0.725 176.894 176.300 -0.219 0.000 1.213 4 M CA 0.640 55.836 55.300 -0.173 0.000 1.147 4 M CB 0.007 32.547 32.600 -0.101 0.000 1.371 4 M HN 0.751 nan 8.290 nan 0.000 0.444 5 T N -2.949 111.508 114.554 -0.161 0.000 2.910 5 T HA 0.442 4.792 4.350 -0.000 0.000 0.287 5 T C -2.434 172.221 174.700 -0.075 0.000 1.050 5 T CA -1.867 60.147 62.100 -0.145 0.000 1.011 5 T CB 1.809 70.591 68.868 -0.143 0.000 1.195 5 T HN 0.260 nan 8.240 nan 0.000 0.540 6 P HA -0.101 nan 4.420 nan 0.000 0.211 6 P C 1.706 178.992 177.300 -0.024 0.000 1.181 6 P CA 1.410 64.498 63.100 -0.019 0.000 0.929 6 P CB 0.048 31.746 31.700 -0.004 0.000 0.789 7 R N -0.631 119.853 120.500 -0.026 0.000 2.127 7 R HA -0.185 4.155 4.340 -0.000 0.000 0.238 7 R C 2.331 178.611 176.300 -0.032 0.000 1.134 7 R CA 1.430 57.515 56.100 -0.025 0.000 0.975 7 R CB -0.514 29.772 30.300 -0.024 0.000 0.865 7 R HN 0.289 nan 8.270 nan 0.000 0.447 8 E N 0.570 120.743 120.200 -0.044 0.000 2.031 8 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 8 E C 1.859 178.434 176.600 -0.042 0.000 0.994 8 E CA 1.347 57.717 56.400 -0.049 0.000 0.800 8 E CB 0.005 29.663 29.700 -0.070 0.000 0.752 8 E HN 0.277 nan 8.360 nan 0.000 0.447 9 I N -0.033 120.513 120.570 -0.041 0.000 2.252 9 I HA -0.228 3.942 4.170 -0.000 0.000 0.245 9 I C 2.218 178.320 176.117 -0.024 0.000 1.102 9 I CA 0.538 61.818 61.300 -0.032 0.000 1.385 9 I CB -0.257 37.726 38.000 -0.027 0.000 1.064 9 I HN 0.048 nan 8.210 nan 0.000 0.414 10 V N 0.467 120.369 119.914 -0.021 0.000 2.332 10 V HA -0.283 3.837 4.120 -0.000 0.000 0.248 10 V C 2.596 178.678 176.094 -0.022 0.000 1.055 10 V CA 2.189 64.480 62.300 -0.016 0.000 1.038 10 V CB -0.739 31.076 31.823 -0.012 0.000 0.651 10 V HN 0.379 nan 8.190 nan 0.000 0.450 11 S N -0.444 115.240 115.700 -0.027 0.000 2.365 11 S HA -0.283 4.187 4.470 -0.000 0.000 0.225 11 S C 2.046 176.619 174.600 -0.044 0.000 1.039 11 S CA 1.899 60.078 58.200 -0.035 0.000 1.033 11 S CB -0.352 62.827 63.200 -0.034 0.000 0.887 11 S HN 0.678 nan 8.310 nan 0.000 0.447 12 E N 1.454 121.634 120.200 -0.034 0.000 2.085 12 E HA -0.085 4.265 4.350 -0.000 0.000 0.194 12 E C 1.847 178.454 176.600 0.011 0.000 0.994 12 E CA 1.134 57.520 56.400 -0.023 0.000 0.801 12 E CB -0.423 29.270 29.700 -0.012 0.000 0.743 12 E HN 0.506 nan 8.360 nan 0.000 0.453 13 L N 0.549 121.777 121.223 0.008 0.000 2.201 13 L HA -0.121 4.219 4.340 -0.000 0.000 0.212 13 L C 1.694 178.576 176.870 0.019 0.000 1.105 13 L CA 1.022 55.881 54.840 0.031 0.000 0.775 13 L CB -0.395 41.662 42.059 -0.002 0.000 0.913 13 L HN 0.096 nan 8.230 nan 0.000 0.440 14 D N 0.022 120.406 120.400 -0.025 0.000 2.310 14 D HA -0.169 4.471 4.640 -0.000 0.000 0.212 14 D C 2.027 178.260 176.300 -0.111 0.000 0.965 14 D CA 0.892 54.864 54.000 -0.048 0.000 0.879 14 D CB 0.036 40.808 40.800 -0.046 0.000 0.921 14 D HN 0.471 nan 8.370 nan 0.000 0.510 15 Q N -0.851 118.828 119.800 -0.201 0.000 2.435 15 Q HA -0.070 4.270 4.340 -0.000 0.000 0.207 15 Q C 0.787 176.388 176.000 -0.666 0.000 0.956 15 Q CA 0.762 56.250 55.803 -0.524 0.000 0.917 15 Q CB 0.256 28.508 28.738 -0.810 0.000 0.997 15 Q HN 0.485 nan 8.270 nan 0.000 0.497 16 H N -2.307 116.671 119.070 -0.154 0.000 3.266 16 H HA 0.226 4.782 4.556 -0.000 0.000 0.246 16 H C -0.629 174.672 175.328 -0.045 0.000 0.998 16 H CA -0.180 55.816 56.048 -0.087 0.000 1.152 16 H CB 1.117 30.829 29.762 -0.082 0.000 1.466 16 H HN -0.050 nan 8.280 nan 0.000 0.481 17 I N 1.803 122.418 120.570 0.074 0.000 2.433 17 I HA 0.200 4.369 4.170 -0.000 0.000 0.292 17 I C -0.751 175.381 176.117 0.024 0.000 1.001 17 I CA -0.691 60.638 61.300 0.047 0.000 1.119 17 I CB 1.817 39.838 38.000 0.034 0.000 1.289 17 I HN 0.020 nan 8.210 nan 0.000 0.438 18 I N 4.948 125.537 120.570 0.032 0.000 2.385 18 I HA 0.614 4.784 4.170 -0.000 0.000 0.294 18 I C 1.011 177.140 176.117 0.020 0.000 0.988 18 I CA 0.097 61.410 61.300 0.021 0.000 1.265 18 I CB 0.283 38.301 38.000 0.031 0.000 1.388 18 I HN 0.831 nan 8.210 nan 0.000 0.480 19 G N 6.204 115.009 108.800 0.008 0.000 2.562 19 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.250 19 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.250 19 G C -0.404 174.503 174.900 0.012 0.000 1.269 19 G CA -0.318 44.786 45.100 0.006 0.000 0.919 19 G HN 0.660 nan 8.290 nan 0.000 0.574 20 Q N -2.621 117.188 119.800 0.015 0.000 2.448 20 Q HA -0.159 4.181 4.340 -0.000 0.000 0.356 20 Q C 1.358 177.368 176.000 0.018 0.000 1.430 20 Q CA 1.937 57.753 55.803 0.022 0.000 1.011 20 Q CB -2.076 26.681 28.738 0.032 0.000 1.203 20 Q HN 2.090 nan 8.270 nan 0.000 0.351 21 A N 1.153 123.981 122.820 0.013 0.000 1.835 21 A HA -0.134 4.186 4.320 -0.000 0.000 0.213 21 A C 1.550 179.142 177.584 0.014 0.000 1.210 21 A CA 1.275 53.318 52.037 0.010 0.000 0.605 21 A CB -0.057 18.946 19.000 0.005 0.000 0.860 21 A HN 0.491 nan 8.150 nan 0.000 0.447 22 D N 0.710 121.119 120.400 0.015 0.000 2.157 22 D HA -0.244 4.396 4.640 -0.000 0.000 0.191 22 D C 2.138 178.453 176.300 0.026 0.000 1.004 22 D CA 1.836 55.847 54.000 0.018 0.000 0.854 22 D CB -0.614 40.197 40.800 0.018 0.000 0.936 22 D HN 0.441 nan 8.370 nan 0.000 0.446 23 A N 1.310 124.149 122.820 0.032 0.000 1.851 23 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 23 A C 2.154 179.760 177.584 0.036 0.000 1.195 23 A CA 2.040 54.103 52.037 0.043 0.000 0.622 23 A CB -0.562 18.468 19.000 0.049 0.000 0.831 23 A HN 0.172 nan 8.150 nan 0.000 0.444 24 K N -0.913 119.501 120.400 0.025 0.000 2.044 24 K HA -0.199 4.121 4.320 -0.000 0.000 0.210 24 K C 2.399 179.009 176.600 0.017 0.000 1.049 24 K CA 1.820 58.116 56.287 0.016 0.000 0.927 24 K CB -0.223 32.282 32.500 0.008 0.000 0.713 24 K HN 0.394 nan 8.250 nan 0.000 0.443 25 R N 0.378 120.888 120.500 0.016 0.000 2.094 25 R HA -0.219 4.121 4.340 -0.000 0.000 0.239 25 R C 2.346 178.661 176.300 0.025 0.000 1.137 25 R CA 1.715 57.825 56.100 0.017 0.000 0.943 25 R CB -0.467 29.842 30.300 0.015 0.000 0.850 25 R HN 0.282 nan 8.270 nan 0.000 0.433 26 A N 0.322 123.161 122.820 0.031 0.000 1.859 26 A HA -0.235 4.085 4.320 -0.000 0.000 0.218 26 A C 2.267 179.879 177.584 0.047 0.000 1.209 26 A CA 2.545 54.607 52.037 0.040 0.000 0.639 26 A CB -1.225 17.804 19.000 0.047 0.000 0.835 26 A HN 0.330 nan 8.150 nan 0.000 0.450 27 V N -2.131 117.813 119.914 0.050 0.000 2.568 27 V HA -0.065 4.055 4.120 -0.000 0.000 0.253 27 V C 2.525 178.643 176.094 0.040 0.000 1.072 27 V CA 1.818 64.150 62.300 0.053 0.000 1.084 27 V CB -1.858 29.993 31.823 0.047 0.000 0.676 27 V HN 0.628 nan 8.190 nan 0.000 0.469 28 A N 2.234 125.071 122.820 0.029 0.000 1.832 28 A HA -0.110 4.210 4.320 -0.000 0.000 0.214 28 A C 2.247 179.850 177.584 0.032 0.000 1.200 28 A CA 2.023 54.072 52.037 0.020 0.000 0.610 28 A CB -0.754 18.252 19.000 0.011 0.000 0.842 28 A HN 0.790 nan 8.150 nan 0.000 0.444 29 I N -2.043 118.548 120.570 0.036 0.000 2.657 29 I HA -0.143 4.027 4.170 -0.000 0.000 0.261 29 I C 2.071 178.224 176.117 0.060 0.000 1.212 29 I CA 1.547 62.875 61.300 0.047 0.000 1.453 29 I CB -0.232 37.794 38.000 0.043 0.000 1.092 29 I HN 0.244 nan 8.210 nan 0.000 0.452 30 A N 1.658 124.513 122.820 0.059 0.000 1.855 30 A HA -0.076 4.244 4.320 -0.000 0.000 0.213 30 A C 2.179 179.807 177.584 0.074 0.000 1.195 30 A CA 1.304 53.382 52.037 0.068 0.000 0.610 30 A CB -0.923 18.120 19.000 0.072 0.000 0.837 30 A HN 0.491 nan 8.150 nan 0.000 0.444 31 L N -0.316 120.945 121.223 0.064 0.000 2.265 31 L HA -0.058 4.282 4.340 -0.000 0.000 0.215 31 L C 2.225 179.148 176.870 0.089 0.000 1.117 31 L CA 2.092 56.971 54.840 0.065 0.000 0.782 31 L CB -0.656 41.427 42.059 0.039 0.000 0.914 31 L HN 0.374 nan 8.230 nan 0.000 0.441 32 R N -0.025 120.528 120.500 0.089 0.000 2.073 32 R HA -0.056 4.284 4.340 -0.000 0.000 0.229 32 R C 1.961 178.379 176.300 0.197 0.000 1.120 32 R CA 1.340 57.520 56.100 0.134 0.000 0.967 32 R CB -0.776 29.583 30.300 0.098 0.000 0.862 32 R HN 0.381 nan 8.270 nan 0.000 0.436 33 N N 0.592 119.374 118.700 0.137 0.000 2.513 33 N HA -0.162 4.578 4.740 -0.000 0.000 0.187 33 N C 1.458 177.030 175.510 0.104 0.000 1.056 33 N CA 0.751 53.870 53.050 0.115 0.000 0.907 33 N CB -0.135 38.401 38.487 0.082 0.000 0.954 33 N HN 0.131 nan 8.380 nan 0.000 0.445 34 R N -0.536 120.039 120.500 0.125 0.000 2.073 34 R HA -0.083 4.257 4.340 -0.000 0.000 0.229 34 R C 1.957 178.328 176.300 0.118 0.000 1.120 34 R CA 1.096 57.257 56.100 0.103 0.000 0.967 34 R CB -0.546 29.817 30.300 0.105 0.000 0.862 34 R HN 0.360 nan 8.270 nan 0.000 0.436 35 W N 0.748 122.047 121.300 -0.001 0.000 2.453 35 W HA 0.001 4.661 4.660 -0.000 0.000 0.289 35 W C 1.603 178.120 176.519 -0.004 0.000 1.215 35 W CA 0.998 58.340 57.345 -0.005 0.000 1.297 35 W CB -0.026 29.433 29.460 -0.002 0.000 1.113 35 W HN -0.062 nan 8.180 nan 0.000 0.551 36 R N 0.471 120.974 120.500 0.005 0.000 2.097 36 R HA -0.176 4.164 4.340 -0.000 0.000 0.236 36 R C 1.796 177.926 176.300 -0.284 0.000 1.135 36 R CA 1.606 57.572 56.100 -0.223 0.000 0.934 36 R CB -0.870 29.447 30.300 0.028 0.000 0.846 36 R HN 0.127 nan 8.270 nan 0.000 0.431 37 R N 0.703 121.117 120.500 -0.142 0.000 2.919 37 R HA -0.089 4.251 4.340 -0.000 0.000 0.284 37 R C 0.505 176.681 176.300 -0.208 0.000 1.104 37 R CA 0.573 56.590 56.100 -0.138 0.000 1.207 37 R CB 0.222 30.473 30.300 -0.081 0.000 1.162 37 R HN 0.219 nan 8.270 nan 0.000 0.561 38 M N -0.641 118.852 119.600 -0.178 0.000 2.872 38 M HA -0.300 4.180 4.480 -0.000 0.000 0.183 38 M C 0.411 176.567 176.300 -0.239 0.000 0.631 38 M CA 1.337 56.529 55.300 -0.179 0.000 0.672 38 M CB -0.880 31.628 32.600 -0.153 0.000 2.432 38 M HN 0.779 nan 8.290 nan 0.000 0.376 39 Q N -0.395 119.234 119.800 -0.286 0.000 2.254 39 Q HA 0.445 4.785 4.340 -0.000 0.000 0.259 39 Q C 0.096 175.975 176.000 -0.202 0.000 0.815 39 Q CA 0.206 55.815 55.803 -0.323 0.000 0.961 39 Q CB 0.739 29.140 28.738 -0.561 0.000 1.140 39 Q HN 0.624 nan 8.270 nan 0.000 0.502 40 L N 1.176 122.300 121.223 -0.165 0.000 2.464 40 L HA 0.110 4.450 4.340 -0.000 0.000 0.264 40 L C 1.302 178.127 176.870 -0.076 0.000 1.199 40 L CA -0.287 54.491 54.840 -0.104 0.000 0.818 40 L CB 0.332 42.342 42.059 -0.081 0.000 1.102 40 L HN 0.176 nan 8.230 nan 0.000 0.473 41 Q N 1.327 121.096 119.800 -0.052 0.000 1.800 41 Q HA -0.250 4.090 4.340 -0.000 0.000 0.289 41 Q C 1.317 177.299 176.000 -0.030 0.000 1.015 41 Q CA 2.786 58.567 55.803 -0.037 0.000 0.890 41 Q CB 0.111 28.834 28.738 -0.024 0.000 0.958 41 Q HN 0.687 nan 8.270 nan 0.000 0.416 42 E N -3.665 116.527 120.200 -0.014 0.000 2.349 42 E HA 0.117 4.467 4.350 -0.000 0.000 0.230 42 E C -1.639 174.975 176.600 0.023 0.000 1.073 42 E CA 0.362 56.760 56.400 -0.003 0.000 1.635 42 E CB -0.439 29.255 29.700 -0.011 0.000 3.361 42 E HN 0.246 nan 8.360 nan 0.000 1.066 43 P HA -0.075 nan 4.420 nan 0.000 0.213 43 P C 1.382 178.717 177.300 0.058 0.000 1.170 43 P CA 1.264 64.386 63.100 0.038 0.000 0.893 43 P CB 0.058 31.770 31.700 0.021 0.000 0.784 44 L N -1.258 119.984 121.223 0.032 0.000 2.201 44 L HA -0.125 4.215 4.340 -0.000 0.000 0.212 44 L C 2.701 179.591 176.870 0.034 0.000 1.105 44 L CA 1.062 55.919 54.840 0.029 0.000 0.775 44 L CB -0.437 41.626 42.059 0.006 0.000 0.913 44 L HN -0.101 nan 8.230 nan 0.000 0.440 45 R N -0.640 119.876 120.500 0.025 0.000 2.103 45 R HA -0.265 4.075 4.340 -0.000 0.000 0.242 45 R C 2.327 178.657 176.300 0.051 0.000 1.142 45 R CA 1.872 57.974 56.100 0.004 0.000 0.960 45 R CB -0.222 30.070 30.300 -0.012 0.000 0.858 45 R HN 0.338 nan 8.270 nan 0.000 0.439 46 H N 0.067 119.149 119.070 0.019 0.000 2.355 46 H HA 0.072 4.628 4.556 -0.000 0.000 0.303 46 H C 1.661 177.083 175.328 0.156 0.000 1.061 46 H CA 1.473 57.581 56.048 0.101 0.000 1.368 46 H CB 0.201 30.010 29.762 0.078 0.000 1.412 46 H HN 0.175 nan 8.280 nan 0.000 0.523 47 E N 0.379 120.631 120.200 0.087 0.000 2.097 47 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 47 E C 0.570 177.173 176.600 0.006 0.000 1.000 47 E CA 0.658 57.071 56.400 0.022 0.000 0.804 47 E CB -0.729 28.996 29.700 0.041 0.000 0.740 47 E HN 0.209 nan 8.360 nan 0.000 0.454 48 V N 2.354 122.293 119.914 0.041 0.000 2.572 48 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 48 V C 0.129 176.282 176.094 0.099 0.000 1.039 48 V CA 0.411 62.739 62.300 0.047 0.000 1.055 48 V CB 0.898 32.742 31.823 0.034 0.000 0.969 48 V HN 0.346 nan 8.190 nan 0.000 0.482 49 T N 4.761 119.340 114.554 0.042 0.000 2.916 49 T HA 0.683 5.033 4.350 -0.000 0.000 0.292 49 T C -2.821 171.912 174.700 0.054 0.000 1.055 49 T CA -1.976 60.135 62.100 0.019 0.000 1.009 49 T CB 1.487 70.294 68.868 -0.102 0.000 1.118 49 T HN 0.523 nan 8.240 nan 0.000 0.497 50 P HA 0.184 nan 4.420 nan 0.000 0.265 50 P C -0.522 176.820 177.300 0.070 0.000 1.187 50 P CA -0.330 62.823 63.100 0.088 0.000 0.766 50 P CB 0.296 32.062 31.700 0.110 0.000 0.820 51 K N 3.137 123.579 120.400 0.070 0.000 2.319 51 K HA 0.219 4.539 4.320 -0.000 0.000 0.237 51 K C -0.053 176.590 176.600 0.072 0.000 1.113 51 K CA -0.406 55.915 56.287 0.056 0.000 1.072 51 K CB -0.235 32.292 32.500 0.046 0.000 1.734 51 K HN 0.409 nan 8.250 nan 0.000 0.429 52 N N 1.873 120.627 118.700 0.089 0.000 2.236 52 N HA -0.059 4.681 4.740 -0.000 0.000 0.238 52 N C 0.249 175.813 175.510 0.090 0.000 1.244 52 N CA 0.709 53.829 53.050 0.117 0.000 0.848 52 N CB 0.745 39.314 38.487 0.137 0.000 1.094 52 N HN 0.331 nan 8.380 nan 0.000 0.448 53 I N 1.117 121.753 120.570 0.110 0.000 2.530 53 I HA 0.272 4.442 4.170 -0.000 0.000 0.297 53 I C -0.439 175.731 176.117 0.088 0.000 1.011 53 I CA -0.890 60.466 61.300 0.093 0.000 1.107 53 I CB 1.879 39.947 38.000 0.113 0.000 1.285 53 I HN 0.220 nan 8.210 nan 0.000 0.436 54 L N 6.825 128.084 121.223 0.061 0.000 2.318 54 L HA 0.535 4.875 4.340 -0.000 0.000 0.277 54 L C -0.792 176.119 176.870 0.068 0.000 1.008 54 L CA -0.141 54.733 54.840 0.057 0.000 0.846 54 L CB 0.992 43.056 42.059 0.007 0.000 1.220 54 L HN 0.532 nan 8.230 nan 0.000 0.423 55 M N 6.126 125.797 119.600 0.118 0.000 2.188 55 M HA 0.426 4.906 4.480 -0.000 0.000 0.357 55 M C -0.878 175.513 176.300 0.152 0.000 1.204 55 M CA -0.025 55.356 55.300 0.135 0.000 1.095 55 M CB 1.175 33.892 32.600 0.196 0.000 1.604 55 M HN 0.477 nan 8.290 nan 0.000 0.464 56 I N 2.731 123.371 120.570 0.117 0.000 2.411 56 I HA 0.701 4.871 4.170 -0.000 0.000 0.284 56 I C 0.152 176.349 176.117 0.133 0.000 1.012 56 I CA -0.341 61.051 61.300 0.152 0.000 1.119 56 I CB 1.733 39.762 38.000 0.048 0.000 1.261 56 I HN 0.812 nan 8.210 nan 0.000 0.448 57 G N 6.415 115.307 108.800 0.154 0.000 2.576 57 G HA2 0.546 4.506 3.960 -0.000 0.000 0.290 57 G HA3 0.546 4.506 3.960 -0.000 0.000 0.290 57 G C -3.259 171.707 174.900 0.110 0.000 1.442 57 G CA -0.900 44.269 45.100 0.114 0.000 0.792 57 G HN 0.230 nan 8.290 nan 0.000 0.491 58 P HA 0.178 nan 4.420 nan 0.000 0.274 58 P C 0.198 177.544 177.300 0.078 0.000 1.264 58 P CA 0.114 63.258 63.100 0.073 0.000 0.795 58 P CB 0.128 31.864 31.700 0.060 0.000 1.064 59 T N -0.634 113.959 114.554 0.066 0.000 2.853 59 T HA 0.323 4.673 4.350 -0.000 0.000 0.298 59 T C 1.041 175.792 174.700 0.085 0.000 0.978 59 T CA 0.851 62.992 62.100 0.068 0.000 1.152 59 T CB -0.826 68.073 68.868 0.051 0.000 0.914 59 T HN 0.833 nan 8.240 nan 0.000 0.539 60 G N 2.113 110.967 108.800 0.089 0.000 2.372 60 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.290 60 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.290 60 G C 0.468 175.439 174.900 0.118 0.000 0.965 60 G CA 0.180 45.338 45.100 0.097 0.000 1.263 60 G HN 1.378 nan 8.290 nan 0.000 0.498 61 V N -1.982 117.996 119.914 0.107 0.000 3.346 61 V HA 0.726 4.846 4.120 -0.000 0.000 0.309 61 V C 1.621 177.768 176.094 0.089 0.000 1.457 61 V CA 0.799 63.161 62.300 0.104 0.000 1.069 61 V CB 0.094 31.970 31.823 0.088 0.000 0.944 61 V HN 2.148 nan 8.190 nan 0.000 0.449 62 G N 0.607 109.456 108.800 0.081 0.000 2.336 62 G HA2 -0.226 3.734 3.960 -0.000 0.000 0.194 62 G HA3 -0.226 3.734 3.960 -0.000 0.000 0.194 62 G C 0.851 175.777 174.900 0.043 0.000 0.999 62 G CA 0.243 45.376 45.100 0.056 0.000 0.669 62 G HN 0.353 nan 8.290 nan 0.000 0.482 63 K N 0.174 120.628 120.400 0.089 0.000 2.052 63 K HA -0.185 4.135 4.320 -0.000 0.000 0.215 63 K C 2.533 179.143 176.600 0.016 0.000 1.053 63 K CA 2.374 58.745 56.287 0.140 0.000 0.934 63 K CB -0.346 32.311 32.500 0.261 0.000 0.717 63 K HN 0.439 nan 8.250 nan 0.000 0.450 64 T N 0.773 115.286 114.554 -0.067 0.000 2.770 64 T HA -0.082 4.268 4.350 -0.000 0.000 0.263 64 T C 1.660 176.174 174.700 -0.309 0.000 1.039 64 T CA 0.810 62.691 62.100 -0.365 0.000 1.142 64 T CB -0.098 68.665 68.868 -0.175 0.000 0.868 64 T HN 0.176 nan 8.240 nan 0.000 0.435 65 E N 1.062 121.166 120.200 -0.159 0.000 2.070 65 E HA -0.091 4.259 4.350 -0.000 0.000 0.197 65 E C 2.234 178.724 176.600 -0.184 0.000 1.004 65 E CA 0.915 57.222 56.400 -0.154 0.000 0.805 65 E CB -0.429 29.230 29.700 -0.068 0.000 0.744 65 E HN 0.512 nan 8.360 nan 0.000 0.451 66 I N 0.687 121.181 120.570 -0.126 0.000 2.151 66 I HA -0.317 3.853 4.170 -0.000 0.000 0.243 66 I C 2.464 178.486 176.117 -0.158 0.000 1.080 66 I CA 1.292 62.531 61.300 -0.103 0.000 1.339 66 I CB -0.375 37.606 38.000 -0.032 0.000 1.039 66 I HN 0.029 nan 8.210 nan 0.000 0.409 67 A N 0.434 123.124 122.820 -0.218 0.000 1.898 67 A HA -0.202 4.118 4.320 -0.000 0.000 0.216 67 A C 2.447 179.731 177.584 -0.500 0.000 1.181 67 A CA 1.395 53.292 52.037 -0.233 0.000 0.620 67 A CB -0.583 18.265 19.000 -0.254 0.000 0.819 67 A HN 0.295 nan 8.150 nan 0.000 0.442 68 R N -0.894 119.217 120.500 -0.648 0.000 2.096 68 R HA -0.108 4.232 4.340 -0.000 0.000 0.235 68 R C 2.260 178.196 176.300 -0.606 0.000 1.127 68 R CA 1.159 56.713 56.100 -0.910 0.000 0.968 68 R CB -0.113 29.854 30.300 -0.555 0.000 0.861 68 R HN 0.303 nan 8.270 nan 0.000 0.440 69 R N 0.347 120.598 120.500 -0.415 0.000 2.090 69 R HA -0.089 4.251 4.340 -0.000 0.000 0.228 69 R C 2.199 178.339 176.300 -0.266 0.000 1.110 69 R CA 0.620 56.509 56.100 -0.350 0.000 0.973 69 R CB -0.851 29.249 30.300 -0.334 0.000 0.869 69 R HN 0.219 nan 8.270 nan 0.000 0.440 70 L N 0.991 122.076 121.223 -0.230 0.000 2.012 70 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 70 L C 2.213 178.996 176.870 -0.146 0.000 1.073 70 L CA 2.101 56.856 54.840 -0.142 0.000 0.748 70 L CB -0.720 41.287 42.059 -0.086 0.000 0.891 70 L HN 0.154 nan 8.230 nan 0.000 0.431 71 A N -0.908 121.772 122.820 -0.233 0.000 1.898 71 A HA -0.228 4.092 4.320 -0.000 0.000 0.216 71 A C 2.333 179.821 177.584 -0.161 0.000 1.181 71 A CA 1.815 53.744 52.037 -0.180 0.000 0.620 71 A CB -0.602 18.215 19.000 -0.306 0.000 0.819 71 A HN 0.391 nan 8.150 nan 0.000 0.442 72 K N 0.266 120.527 120.400 -0.232 0.000 2.032 72 K HA -0.158 4.162 4.320 -0.000 0.000 0.209 72 K C 1.709 178.241 176.600 -0.112 0.000 1.048 72 K CA 1.925 58.109 56.287 -0.172 0.000 0.927 72 K CB -0.708 31.662 32.500 -0.217 0.000 0.712 72 K HN 0.544 nan 8.250 nan 0.000 0.441 73 L N -2.022 119.133 121.223 -0.112 0.000 2.551 73 L HA 0.285 4.625 4.340 -0.000 0.000 0.228 73 L C 1.590 178.431 176.870 -0.048 0.000 1.153 73 L CA 1.633 56.432 54.840 -0.068 0.000 0.851 73 L CB -0.419 41.603 42.059 -0.062 0.000 0.959 73 L HN 0.064 nan 8.230 nan 0.000 0.451 74 A N -0.269 122.522 122.820 -0.048 0.000 2.390 74 A HA 0.176 4.496 4.320 -0.000 0.000 0.232 74 A C 0.988 178.564 177.584 -0.014 0.000 1.233 74 A CA 0.270 52.294 52.037 -0.022 0.000 0.907 74 A CB -0.619 18.375 19.000 -0.010 0.000 0.967 74 A HN 0.559 nan 8.150 nan 0.000 0.512 75 N N -1.100 117.584 118.700 -0.026 0.000 2.696 75 N HA -0.154 4.586 4.740 -0.000 0.000 0.256 75 N C -0.333 175.178 175.510 0.001 0.000 1.031 75 N CA 0.807 53.847 53.050 -0.016 0.000 0.730 75 N CB -1.302 37.180 38.487 -0.009 0.000 0.894 75 N HN 0.813 nan 8.380 nan 0.000 0.544 76 A N 0.838 123.662 122.820 0.007 0.000 2.355 76 A HA 0.777 5.097 4.320 -0.000 0.000 0.324 76 A C -2.539 175.084 177.584 0.065 0.000 1.117 76 A CA -1.520 50.537 52.037 0.033 0.000 0.785 76 A CB 1.231 20.256 19.000 0.041 0.000 1.254 76 A HN 0.239 nan 8.150 nan 0.000 0.453 77 P HA 0.317 nan 4.420 nan 0.000 0.264 77 P C -1.048 176.347 177.300 0.158 0.000 1.193 77 P CA 0.520 63.669 63.100 0.080 0.000 0.763 77 P CB 0.084 31.805 31.700 0.035 0.000 0.810 78 F N 4.848 124.788 119.950 -0.017 0.000 2.603 78 F HA 0.764 5.291 4.527 -0.000 0.000 0.317 78 F C -1.325 174.481 175.800 0.010 0.000 1.066 78 F CA -1.185 56.808 58.000 -0.011 0.000 0.941 78 F CB 1.519 40.506 39.000 -0.022 0.000 1.291 78 F HN 0.189 nan 8.300 nan 0.000 0.472 79 I N 3.871 123.900 120.570 -0.901 0.000 2.731 79 I HA 0.327 4.497 4.170 -0.000 0.000 0.289 79 I C -2.045 173.659 176.117 -0.688 0.000 1.399 79 I CA -0.508 60.461 61.300 -0.551 0.000 1.048 79 I CB 1.841 39.711 38.000 -0.217 0.000 1.345 79 I HN 0.649 nan 8.210 nan 0.000 0.425 80 K N 7.140 127.350 120.400 -0.316 0.000 2.221 80 K HA 0.894 5.214 4.320 -0.000 0.000 0.258 80 K C -1.576 175.057 176.600 0.055 0.000 0.944 80 K CA -0.628 55.642 56.287 -0.028 0.000 0.823 80 K CB 1.835 34.447 32.500 0.187 0.000 1.113 80 K HN 0.681 nan 8.250 nan 0.000 0.431 81 V N -0.020 119.951 119.914 0.095 0.000 2.888 81 V HA 0.475 4.595 4.120 -0.000 0.000 0.309 81 V C -1.068 175.075 176.094 0.080 0.000 1.114 81 V CA -1.014 61.342 62.300 0.093 0.000 0.940 81 V CB 1.690 33.615 31.823 0.169 0.000 1.021 81 V HN 0.889 nan 8.190 nan 0.000 0.426 82 E N 2.402 122.621 120.200 0.031 0.000 2.338 82 E HA 0.660 5.010 4.350 -0.000 0.000 0.272 82 E C 1.111 177.742 176.600 0.051 0.000 1.029 82 E CA 0.540 56.945 56.400 0.009 0.000 0.872 82 E CB 1.816 31.494 29.700 -0.037 0.000 1.015 82 E HN 1.006 nan 8.360 nan 0.000 0.417 83 A N 2.778 125.638 122.820 0.066 0.000 1.933 83 A HA -0.183 4.137 4.320 -0.000 0.000 0.218 83 A C 1.993 179.676 177.584 0.164 0.000 1.175 83 A CA 2.003 54.131 52.037 0.151 0.000 0.628 83 A CB -0.912 18.115 19.000 0.046 0.000 0.814 83 A HN 0.764 nan 8.150 nan 0.000 0.444 84 T N -1.589 112.983 114.554 0.030 0.000 3.007 84 T HA -0.104 4.246 4.350 -0.000 0.000 0.270 84 T C 1.625 176.270 174.700 -0.091 0.000 1.107 84 T CA 1.338 63.434 62.100 -0.008 0.000 1.118 84 T CB -0.343 68.503 68.868 -0.037 0.000 0.889 84 T HN 0.567 nan 8.240 nan 0.000 0.506 85 K N 0.725 120.982 120.400 -0.237 0.000 2.442 85 K HA -0.096 4.224 4.320 -0.000 0.000 0.200 85 K C 0.123 176.264 176.600 -0.765 0.000 1.045 85 K CA 0.989 56.946 56.287 -0.549 0.000 0.937 85 K CB -0.287 31.729 32.500 -0.806 0.000 0.757 85 K HN 0.543 nan 8.250 nan 0.000 0.474 86 F N 0.139 120.077 119.950 -0.020 0.000 2.735 86 F HA 0.209 4.736 4.527 -0.000 0.000 0.304 86 F C 0.589 176.377 175.800 -0.020 0.000 1.119 86 F CA -0.680 57.309 58.000 -0.018 0.000 1.280 86 F CB 0.248 39.236 39.000 -0.019 0.000 0.994 86 F HN -0.249 nan 8.300 nan 0.000 0.520 96 V N 3.688 123.579 119.914 -0.038 0.000 2.548 96 V HA -0.094 4.026 4.120 -0.000 0.000 0.249 96 V C 0.940 176.951 176.094 -0.138 0.000 1.055 96 V CA 2.110 64.206 62.300 -0.341 0.000 1.065 96 V CB 0.012 31.532 31.823 -0.505 0.000 0.681 96 V HN 0.685 nan 8.190 nan 0.000 0.462 97 D N 0.142 120.513 120.400 -0.049 0.000 2.309 97 D HA -0.125 4.515 4.640 -0.000 0.000 0.212 97 D C 2.324 178.643 176.300 0.032 0.000 0.968 97 D CA 1.399 55.394 54.000 -0.008 0.000 0.882 97 D CB -0.137 40.663 40.800 0.000 0.000 0.918 97 D HN 0.665 nan 8.370 nan 0.000 0.503 98 S N 0.855 116.595 115.700 0.067 0.000 2.383 98 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 98 S C 2.197 176.851 174.600 0.090 0.000 1.030 98 S CA 0.488 58.742 58.200 0.091 0.000 1.002 98 S CB -0.690 62.592 63.200 0.137 0.000 0.829 98 S HN 0.277 nan 8.310 nan 0.000 0.467 99 I N 1.189 121.821 120.570 0.103 0.000 2.185 99 I HA -0.191 3.979 4.170 -0.000 0.000 0.246 99 I C 2.158 178.307 176.117 0.053 0.000 1.088 99 I CA 1.310 62.665 61.300 0.091 0.000 1.347 99 I CB -0.413 37.637 38.000 0.084 0.000 1.041 99 I HN 0.334 nan 8.210 nan 0.000 0.415 100 I N 0.028 120.628 120.570 0.050 0.000 2.480 100 I HA -0.150 4.020 4.170 -0.000 0.000 0.251 100 I C 2.562 178.707 176.117 0.046 0.000 1.124 100 I CA 1.153 62.477 61.300 0.041 0.000 1.444 100 I CB -1.257 36.773 38.000 0.049 0.000 1.098 100 I HN 0.210 nan 8.210 nan 0.000 0.428 101 R N 1.028 121.559 120.500 0.052 0.000 2.083 101 R HA -0.207 4.133 4.340 -0.000 0.000 0.237 101 R C 1.855 178.195 176.300 0.066 0.000 1.137 101 R CA 1.947 58.083 56.100 0.059 0.000 0.951 101 R CB -0.016 30.314 30.300 0.050 0.000 0.851 101 R HN 0.278 nan 8.270 nan 0.000 0.434 102 D N 0.224 120.658 120.400 0.056 0.000 2.144 102 D HA -0.156 4.484 4.640 -0.000 0.000 0.200 102 D C 1.753 178.077 176.300 0.040 0.000 0.978 102 D CA 0.732 54.762 54.000 0.051 0.000 0.833 102 D CB -0.196 40.631 40.800 0.046 0.000 0.961 102 D HN 0.140 nan 8.370 nan 0.000 0.470 103 L N 0.632 121.868 121.223 0.023 0.000 2.131 103 L HA -0.121 4.219 4.340 -0.000 0.000 0.210 103 L C 2.027 178.909 176.870 0.021 0.000 1.092 103 L CA 1.590 56.432 54.840 0.003 0.000 0.759 103 L CB -0.648 41.395 42.059 -0.026 0.000 0.903 103 L HN -0.063 nan 8.230 nan 0.000 0.435 104 T N -0.909 113.671 114.554 0.042 0.000 2.812 104 T HA -0.118 4.232 4.350 -0.000 0.000 0.264 104 T C 1.471 176.196 174.700 0.042 0.000 1.042 104 T CA 1.237 63.365 62.100 0.048 0.000 1.140 104 T CB -0.277 68.655 68.868 0.106 0.000 0.870 104 T HN 0.357 nan 8.240 nan 0.000 0.445 105 D N 0.982 121.439 120.400 0.096 0.000 2.133 105 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 105 D C 2.330 178.653 176.300 0.039 0.000 0.997 105 D CA 1.092 55.156 54.000 0.106 0.000 0.840 105 D CB -0.421 40.446 40.800 0.112 0.000 0.947 105 D HN 0.297 nan 8.370 nan 0.000 0.452 106 S N -0.074 115.648 115.700 0.035 0.000 2.368 106 S HA -0.148 4.322 4.470 -0.000 0.000 0.225 106 S C 2.020 176.627 174.600 0.012 0.000 1.030 106 S CA 1.553 59.772 58.200 0.031 0.000 0.999 106 S CB -0.121 63.107 63.200 0.046 0.000 0.844 106 S HN 0.259 nan 8.310 nan 0.000 0.459 107 A N 1.478 124.295 122.820 -0.004 0.000 1.858 107 A HA -0.062 4.258 4.320 -0.000 0.000 0.216 107 A C 2.181 179.731 177.584 -0.057 0.000 1.190 107 A CA 2.032 54.055 52.037 -0.023 0.000 0.617 107 A CB -0.928 18.054 19.000 -0.030 0.000 0.827 107 A HN 0.597 nan 8.150 nan 0.000 0.443 108 M N 0.222 119.754 119.600 -0.114 0.000 2.151 108 M HA -0.259 4.221 4.480 -0.000 0.000 0.256 108 M C 2.003 178.261 176.300 -0.070 0.000 1.072 108 M CA 2.629 57.831 55.300 -0.163 0.000 1.090 108 M CB -0.539 31.899 32.600 -0.269 0.000 1.294 108 M HN 0.472 nan 8.290 nan 0.000 0.415 109 K N -0.572 119.808 120.400 -0.033 0.000 1.987 109 K HA -0.210 4.110 4.320 -0.000 0.000 0.216 109 K C 1.607 178.202 176.600 -0.008 0.000 1.051 109 K CA 2.046 58.328 56.287 -0.008 0.000 0.942 109 K CB -0.489 32.016 32.500 0.009 0.000 0.722 109 K HN 0.329 nan 8.250 nan 0.000 0.444 110 L N 0.601 121.821 121.223 -0.005 0.000 2.551 110 L HA -0.117 4.223 4.340 -0.000 0.000 0.230 110 L C 1.826 178.691 176.870 -0.009 0.000 1.163 110 L CA 0.817 55.655 54.840 -0.003 0.000 0.826 110 L CB -0.264 41.797 42.059 0.004 0.000 0.943 110 L HN 0.122 nan 8.230 nan 0.000 0.452 111 V N -1.245 118.657 119.914 -0.019 0.000 2.502 111 V HA -0.047 4.073 4.120 -0.000 0.000 0.234 111 V C 2.504 178.588 176.094 -0.017 0.000 1.072 111 V CA 0.881 63.168 62.300 -0.021 0.000 1.094 111 V CB -0.218 31.583 31.823 -0.037 0.000 0.761 111 V HN 0.347 nan 8.190 nan 0.000 0.489 112 R N 0.075 120.562 120.500 -0.021 0.000 2.170 112 R HA -0.269 4.071 4.340 -0.000 0.000 0.242 112 R C 2.205 178.501 176.300 -0.005 0.000 1.145 112 R CA 2.252 58.345 56.100 -0.012 0.000 0.984 112 R CB -0.206 30.087 30.300 -0.011 0.000 0.869 112 R HN 0.639 nan 8.270 nan 0.000 0.455 113 Q N 0.143 119.940 119.800 -0.005 0.000 2.119 113 Q HA -0.154 4.186 4.340 -0.000 0.000 0.201 113 Q C 1.301 177.300 176.000 -0.001 0.000 0.972 113 Q CA 1.458 57.260 55.803 -0.001 0.000 0.847 113 Q CB 0.237 28.975 28.738 -0.000 0.000 0.903 113 Q HN 0.497 nan 8.270 nan 0.000 0.433 114 Q N -0.747 119.051 119.800 -0.003 0.000 2.320 114 Q HA 0.012 4.352 4.340 -0.000 0.000 0.201 114 Q C 0.700 176.699 176.000 -0.001 0.000 0.910 114 Q CA -0.002 55.800 55.803 -0.002 0.000 0.946 114 Q CB 0.736 29.473 28.738 -0.002 0.000 1.062 114 Q HN 0.262 nan 8.270 nan 0.000 0.503 115 E N 0.144 120.343 120.200 -0.002 0.000 2.460 115 E HA 0.086 4.436 4.350 -0.000 0.000 0.200 115 E C 1.546 178.146 176.600 0.000 0.000 1.011 115 E CA 0.130 56.529 56.400 -0.001 0.000 0.912 115 E CB 0.519 30.217 29.700 -0.003 0.000 0.953 115 E HN 0.384 nan 8.360 nan 0.000 0.494 116 I N 1.120 121.690 120.570 0.001 0.000 2.233 116 I HA -0.107 4.063 4.170 -0.000 0.000 0.243 116 I C 1.181 177.299 176.117 0.002 0.000 1.093 116 I CA 0.468 61.769 61.300 0.002 0.000 1.380 116 I CB -0.078 37.923 38.000 0.002 0.000 1.067 116 I HN -0.114 nan 8.210 nan 0.000 0.413 117 A N 1.717 124.537 122.820 0.001 0.000 2.897 117 A HA 0.025 4.345 4.320 -0.000 0.000 0.287 117 A C 0.887 178.472 177.584 0.002 0.000 1.748 117 A CA 0.703 52.740 52.037 0.002 0.000 1.397 117 A CB -0.627 18.374 19.000 0.001 0.000 1.049 117 A HN 0.472 nan 8.150 nan 0.000 0.592 118 K N 1.451 121.852 120.400 0.002 0.000 3.109 118 K HA 0.017 4.337 4.320 -0.000 0.000 0.115 118 K C -0.029 176.572 176.600 0.002 0.000 0.976 118 K CA 0.304 56.593 56.287 0.002 0.000 1.044 118 K CB -0.587 31.915 32.500 0.002 0.000 0.724 118 K HN 0.797 nan 8.250 nan 0.000 0.350 232 A N 0.320 123.143 122.820 0.004 0.000 2.483 232 A HA 0.612 4.932 4.320 -0.000 0.000 0.298 232 A C -1.401 176.186 177.584 0.005 0.000 1.052 232 A CA -0.375 51.665 52.037 0.004 0.000 0.978 232 A CB 0.468 19.471 19.000 0.004 0.000 1.506 232 A HN 0.146 nan 8.150 nan 0.000 0.388 233 K N 0.957 121.360 120.400 0.005 0.000 2.376 233 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 233 K C -0.370 176.233 176.600 0.005 0.000 0.939 233 K CA -0.391 55.900 56.287 0.006 0.000 0.809 233 K CB 1.995 34.499 32.500 0.006 0.000 1.121 233 K HN 0.604 nan 8.250 nan 0.000 0.425 234 L N 3.934 125.160 121.223 0.006 0.000 3.631 234 L HA 0.355 4.695 4.340 -0.000 0.000 0.346 234 L C 0.097 176.970 176.870 0.006 0.000 1.329 234 L CA 0.358 55.201 54.840 0.005 0.000 1.018 234 L CB -0.182 41.880 42.059 0.004 0.000 1.412 234 L HN 0.729 nan 8.230 nan 0.000 0.618 235 I N 0.570 121.144 120.570 0.007 0.000 3.831 235 I HA -0.331 3.839 4.170 -0.000 0.000 0.096 235 I C 0.931 177.053 176.117 0.009 0.000 0.777 235 I CA 1.668 62.974 61.300 0.009 0.000 1.164 235 I CB -0.437 37.569 38.000 0.011 0.000 0.976 235 I HN 0.643 nan 8.210 nan 0.000 0.409 236 N N 0.135 118.842 118.700 0.011 0.000 2.681 236 N HA -0.090 4.650 4.740 -0.000 0.000 0.265 236 N C -1.904 173.615 175.510 0.014 0.000 1.157 236 N CA 0.177 53.234 53.050 0.012 0.000 0.674 236 N CB -0.536 37.956 38.487 0.009 0.000 0.887 236 N HN 0.144 nan 8.380 nan 0.000 0.557 237 P HA -0.236 nan 4.420 nan 0.000 0.217 237 P C 1.248 178.565 177.300 0.029 0.000 1.151 237 P CA 1.596 64.713 63.100 0.029 0.000 0.849 237 P CB 0.109 31.831 31.700 0.036 0.000 0.787 238 E N 0.073 120.287 120.200 0.024 0.000 2.065 238 E HA -0.311 4.039 4.350 -0.000 0.000 0.201 238 E C 2.073 178.683 176.600 0.018 0.000 1.016 238 E CA 1.646 58.060 56.400 0.023 0.000 0.818 238 E CB -0.315 29.395 29.700 0.017 0.000 0.749 238 E HN 0.287 nan 8.360 nan 0.000 0.453 239 E N -0.231 119.976 120.200 0.012 0.000 2.158 239 E HA -0.141 4.209 4.350 -0.000 0.000 0.191 239 E C 2.320 178.922 176.600 0.002 0.000 0.982 239 E CA 0.429 56.833 56.400 0.007 0.000 0.823 239 E CB -0.022 29.681 29.700 0.005 0.000 0.766 239 E HN 0.271 nan 8.360 nan 0.000 0.468 240 L N 1.672 122.896 121.223 0.002 0.000 1.994 240 L HA -0.197 4.143 4.340 -0.000 0.000 0.208 240 L C 2.083 178.938 176.870 -0.025 0.000 1.071 240 L CA 1.888 56.722 54.840 -0.010 0.000 0.745 240 L CB -0.250 41.806 42.059 -0.006 0.000 0.892 240 L HN -0.034 nan 8.230 nan 0.000 0.431 241 K N -1.005 119.389 120.400 -0.010 0.000 2.002 241 K HA -0.243 4.077 4.320 -0.000 0.000 0.209 241 K C 2.174 178.767 176.600 -0.011 0.000 1.048 241 K CA 1.668 57.945 56.287 -0.017 0.000 0.930 241 K CB -0.373 32.166 32.500 0.064 0.000 0.714 241 K HN 0.270 nan 8.250 nan 0.000 0.438 242 Q N 1.664 121.469 119.800 0.008 0.000 2.234 242 Q HA -0.140 4.200 4.340 -0.000 0.000 0.206 242 Q C 1.328 177.328 176.000 -0.001 0.000 0.980 242 Q CA 1.669 57.478 55.803 0.009 0.000 0.869 242 Q CB 0.092 28.837 28.738 0.012 0.000 0.912 242 Q HN 0.185 nan 8.270 nan 0.000 0.436 243 K N -1.427 118.967 120.400 -0.010 0.000 2.365 243 K HA 0.139 4.459 4.320 -0.000 0.000 0.197 243 K C 1.653 178.239 176.600 -0.023 0.000 1.042 243 K CA 0.610 56.889 56.287 -0.012 0.000 0.987 243 K CB 0.224 32.718 32.500 -0.011 0.000 0.779 243 K HN 0.220 nan 8.250 nan 0.000 0.484 244 A N 1.103 123.896 122.820 -0.044 0.000 1.943 244 A HA 0.042 4.362 4.320 -0.000 0.000 0.213 244 A C 1.962 179.519 177.584 -0.045 0.000 1.181 244 A CA 0.421 52.419 52.037 -0.065 0.000 0.653 244 A CB -0.227 18.688 19.000 -0.141 0.000 0.833 244 A HN 0.083 nan 8.150 nan 0.000 0.451 245 I N 0.476 121.028 120.570 -0.030 0.000 2.127 245 I HA -0.293 3.877 4.170 -0.000 0.000 0.241 245 I C 1.865 177.988 176.117 0.010 0.000 1.075 245 I CA 1.809 63.110 61.300 0.002 0.000 1.334 245 I CB -0.460 37.553 38.000 0.021 0.000 1.040 245 I HN 0.353 nan 8.210 nan 0.000 0.405 246 D N 1.169 121.573 120.400 0.008 0.000 2.104 246 D HA -0.201 4.439 4.640 -0.000 0.000 0.194 246 D C 2.194 178.500 176.300 0.011 0.000 0.994 246 D CA 1.634 55.641 54.000 0.012 0.000 0.830 246 D CB -0.322 40.482 40.800 0.007 0.000 0.959 246 D HN 0.383 nan 8.370 nan 0.000 0.452 247 A N 0.970 123.792 122.820 0.003 0.000 1.958 247 A HA -0.192 4.128 4.320 -0.000 0.000 0.221 247 A C 2.582 180.172 177.584 0.010 0.000 1.178 247 A CA 1.694 53.734 52.037 0.005 0.000 0.642 247 A CB -0.754 18.244 19.000 -0.003 0.000 0.816 247 A HN 0.177 nan 8.150 nan 0.000 0.453 248 V N -0.449 119.470 119.914 0.008 0.000 2.239 248 V HA -0.222 3.898 4.120 -0.000 0.000 0.242 248 V C 2.326 178.432 176.094 0.021 0.000 1.038 248 V CA 2.030 64.336 62.300 0.010 0.000 1.002 248 V CB -1.027 30.803 31.823 0.012 0.000 0.641 248 V HN 0.621 nan 8.190 nan 0.000 0.449 249 E N -0.210 120.013 120.200 0.038 0.000 2.171 249 E HA -0.258 4.092 4.350 -0.000 0.000 0.197 249 E C 2.352 178.998 176.600 0.078 0.000 0.997 249 E CA 1.324 57.766 56.400 0.069 0.000 0.810 249 E CB -0.064 29.683 29.700 0.079 0.000 0.738 249 E HN 0.572 nan 8.360 nan 0.000 0.467 250 Q N -0.111 119.714 119.800 0.042 0.000 2.107 250 Q HA 0.024 4.364 4.340 -0.000 0.000 0.195 250 Q C 0.996 177.015 176.000 0.032 0.000 0.964 250 Q CA 0.915 56.732 55.803 0.023 0.000 0.833 250 Q CB 0.135 28.876 28.738 0.006 0.000 0.910 250 Q HN 0.368 nan 8.270 nan 0.000 0.465 251 N N 0.301 119.018 118.700 0.029 0.000 2.451 251 N HA 0.205 4.945 4.740 -0.000 0.000 0.271 251 N C 0.181 175.706 175.510 0.025 0.000 1.410 251 N CA 0.055 53.124 53.050 0.032 0.000 0.884 251 N CB 1.199 39.707 38.487 0.035 0.000 1.332 251 N HN -0.017 nan 8.380 nan 0.000 0.498 252 G N 0.856 109.659 108.800 0.005 0.000 2.569 252 G HA2 0.520 4.480 3.960 -0.000 0.000 0.249 252 G HA3 0.520 4.480 3.960 -0.000 0.000 0.249 252 G C -0.274 174.596 174.900 -0.049 0.000 1.216 252 G CA -0.177 44.912 45.100 -0.019 0.000 0.845 252 G HN 0.236 nan 8.290 nan 0.000 0.568 253 I N 0.824 121.377 120.570 -0.028 0.000 2.512 253 I HA 0.204 4.374 4.170 -0.000 0.000 0.287 253 I C -0.639 175.393 176.117 -0.142 0.000 1.069 253 I CA -0.742 60.546 61.300 -0.021 0.000 1.056 253 I CB 2.369 40.499 38.000 0.217 0.000 1.229 253 I HN 0.103 nan 8.210 nan 0.000 0.429 254 V N 6.266 126.003 119.914 -0.296 0.000 2.483 254 V HA 0.369 4.489 4.120 -0.000 0.000 0.295 254 V C -0.843 175.236 176.094 -0.025 0.000 1.035 254 V CA -0.557 61.581 62.300 -0.271 0.000 0.896 254 V CB 1.971 33.580 31.823 -0.357 0.000 0.986 254 V HN 0.473 nan 8.190 nan 0.000 0.447 255 F N 6.114 125.925 119.950 -0.231 0.000 2.430 255 F HA 0.584 5.111 4.527 -0.000 0.000 0.362 255 F C -0.137 175.670 175.800 0.012 0.000 1.103 255 F CA -0.691 57.280 58.000 -0.049 0.000 1.045 255 F CB 0.817 39.810 39.000 -0.013 0.000 1.276 255 F HN 0.347 nan 8.300 nan 0.000 0.444 256 I N 5.357 125.700 120.570 -0.378 0.000 2.294 256 I HA 0.095 4.265 4.170 -0.000 0.000 0.295 256 I C -0.065 175.761 176.117 -0.484 0.000 1.098 256 I CA -0.142 60.996 61.300 -0.270 0.000 1.277 256 I CB 0.204 38.141 38.000 -0.105 0.000 1.434 256 I HN 0.493 nan 8.210 nan 0.000 0.498 257 D N 5.513 125.724 120.400 -0.314 0.000 2.313 257 D HA 0.067 4.707 4.640 -0.000 0.000 0.247 257 D C 0.206 176.448 176.300 -0.097 0.000 1.094 257 D CA 0.099 53.981 54.000 -0.196 0.000 0.925 257 D CB 0.706 41.552 40.800 0.077 0.000 1.188 257 D HN 0.444 nan 8.370 nan 0.000 0.430 258 E N 1.233 121.387 120.200 -0.076 0.000 2.149 258 E HA -0.252 4.098 4.350 -0.000 0.000 0.191 258 E C 0.820 177.343 176.600 -0.128 0.000 1.384 258 E CA -0.081 56.262 56.400 -0.095 0.000 0.698 258 E CB -0.770 28.893 29.700 -0.062 0.000 1.086 258 E HN 0.510 nan 8.360 nan 0.000 0.338 259 I N 0.811 121.297 120.570 -0.141 0.000 2.830 259 I HA -0.183 3.987 4.170 -0.000 0.000 0.263 259 I C 1.966 177.956 176.117 -0.212 0.000 1.230 259 I CA 1.173 62.405 61.300 -0.114 0.000 1.480 259 I CB 0.017 37.990 38.000 -0.043 0.000 1.095 259 I HN 0.320 nan 8.210 nan 0.000 0.455 260 D N 0.485 120.598 120.400 -0.477 0.000 2.350 260 D HA -0.205 4.435 4.640 -0.000 0.000 0.216 260 D C 1.546 177.623 176.300 -0.372 0.000 0.968 260 D CA 0.668 54.191 54.000 -0.796 0.000 0.894 260 D CB -0.288 39.604 40.800 -1.513 0.000 0.909 260 D HN 0.208 nan 8.370 nan 0.000 0.520 261 K N 0.774 121.031 120.400 -0.237 0.000 2.366 261 K HA 0.078 4.398 4.320 -0.000 0.000 0.198 261 K C 1.761 178.308 176.600 -0.089 0.000 1.044 261 K CA 0.225 56.429 56.287 -0.139 0.000 0.973 261 K CB 0.063 32.503 32.500 -0.100 0.000 0.767 261 K HN 0.535 nan 8.250 nan 0.000 0.475 262 I N -2.344 118.178 120.570 -0.080 0.000 3.805 262 I HA 0.233 4.403 4.170 -0.000 0.000 0.337 262 I C -0.307 175.792 176.117 -0.030 0.000 1.539 262 I CA -0.617 60.660 61.300 -0.038 0.000 1.176 262 I CB -0.146 37.847 38.000 -0.012 0.000 1.248 262 I HN -0.263 nan 8.210 nan 0.000 0.437 263 C N 2.123 121.398 119.300 -0.041 0.000 2.364 263 C HA 0.663 5.123 4.460 -0.000 0.000 0.356 263 C C 1.136 176.122 174.990 -0.006 0.000 1.201 263 C CA -0.258 58.755 59.018 -0.008 0.000 2.227 263 C CB 1.378 29.123 27.740 0.009 0.000 2.387 263 C HN 0.669 nan 8.230 nan 0.000 0.546 264 K N 1.351 121.756 120.400 0.007 0.000 2.451 264 K HA 0.556 4.876 4.320 -0.000 0.000 0.280 264 K C -0.051 176.552 176.600 0.004 0.000 1.020 264 K CA 0.663 56.953 56.287 0.004 0.000 1.008 264 K CB -0.432 32.072 32.500 0.007 0.000 0.917 264 K HN 1.231 nan 8.250 nan 0.000 0.478 271 A N -0.590 122.226 122.820 -0.006 0.000 2.236 271 A HA 0.288 4.608 4.320 -0.000 0.000 0.214 271 A C 1.426 179.007 177.584 -0.006 0.000 1.287 271 A CA 1.452 53.486 52.037 -0.005 0.000 0.909 271 A CB -0.625 18.372 19.000 -0.006 0.000 0.839 271 A HN 0.668 nan 8.150 nan 0.000 0.486 272 D N -0.304 120.093 120.400 -0.006 0.000 2.354 272 D HA -0.140 4.500 4.640 -0.000 0.000 0.216 272 D C 1.676 177.973 176.300 -0.005 0.000 0.970 272 D CA 1.682 55.678 54.000 -0.007 0.000 0.905 272 D CB 0.040 40.836 40.800 -0.006 0.000 0.903 272 D HN 0.393 nan 8.370 nan 0.000 0.508 273 V N -3.474 116.437 119.914 -0.004 0.000 3.052 273 V HA 0.063 4.183 4.120 -0.000 0.000 0.254 273 V C 2.147 178.240 176.094 -0.002 0.000 1.100 273 V CA 0.907 63.205 62.300 -0.004 0.000 1.112 273 V CB -0.122 31.698 31.823 -0.004 0.000 0.738 273 V HN 0.001 nan 8.190 nan 0.000 0.469 274 S N 1.923 117.623 115.700 -0.000 0.000 2.368 274 S HA -0.155 4.315 4.470 -0.000 0.000 0.225 274 S C 2.067 176.673 174.600 0.010 0.000 1.030 274 S CA 2.153 60.356 58.200 0.005 0.000 0.999 274 S CB -0.325 62.878 63.200 0.005 0.000 0.844 274 S HN 0.878 nan 8.310 nan 0.000 0.459 275 R N 1.695 122.198 120.500 0.005 0.000 2.066 275 R HA 0.123 4.463 4.340 -0.000 0.000 0.224 275 R C 2.098 178.399 176.300 0.000 0.000 1.122 275 R CA 1.402 57.506 56.100 0.007 0.000 0.974 275 R CB -0.660 29.638 30.300 -0.003 0.000 0.871 275 R HN 0.346 nan 8.270 nan 0.000 0.435 276 E N 1.319 121.516 120.200 -0.005 0.000 2.219 276 E HA -0.151 4.199 4.350 -0.000 0.000 0.198 276 E C 1.900 178.492 176.600 -0.013 0.000 0.998 276 E CA 1.749 58.144 56.400 -0.009 0.000 0.818 276 E CB -0.384 29.312 29.700 -0.008 0.000 0.741 276 E HN 0.536 nan 8.360 nan 0.000 0.477 277 G N 0.050 108.845 108.800 -0.009 0.000 2.414 277 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.215 277 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.215 277 G C 1.660 176.548 174.900 -0.021 0.000 1.188 277 G CA 0.900 45.992 45.100 -0.013 0.000 0.783 277 G HN 0.247 nan 8.290 nan 0.000 0.537 278 V N 0.956 120.867 119.914 -0.006 0.000 2.313 278 V HA -0.368 3.752 4.120 -0.000 0.000 0.253 278 V C 2.903 178.960 176.094 -0.061 0.000 1.070 278 V CA 2.458 64.749 62.300 -0.014 0.000 1.057 278 V CB -0.819 31.029 31.823 0.042 0.000 0.653 278 V HN 0.473 nan 8.190 nan 0.000 0.450 279 Q N -0.473 119.299 119.800 -0.047 0.000 2.002 279 Q HA -0.207 4.133 4.340 -0.000 0.000 0.204 279 Q C 2.562 178.512 176.000 -0.084 0.000 0.988 279 Q CA 1.508 57.273 55.803 -0.064 0.000 0.843 279 Q CB -0.342 28.371 28.738 -0.042 0.000 0.908 279 Q HN 0.521 nan 8.270 nan 0.000 0.420 280 R N 0.877 121.338 120.500 -0.066 0.000 2.139 280 R HA -0.143 4.197 4.340 -0.000 0.000 0.243 280 R C 1.513 177.760 176.300 -0.088 0.000 1.145 280 R CA 1.192 57.251 56.100 -0.069 0.000 0.976 280 R CB -0.368 29.902 30.300 -0.049 0.000 0.866 280 R HN 0.437 nan 8.270 nan 0.000 0.449 281 D N 0.397 120.736 120.400 -0.101 0.000 2.224 281 D HA -0.057 4.583 4.640 -0.000 0.000 0.205 281 D C 1.924 178.116 176.300 -0.179 0.000 0.965 281 D CA 0.688 54.610 54.000 -0.130 0.000 0.852 281 D CB 0.117 40.835 40.800 -0.137 0.000 0.947 281 D HN 0.209 nan 8.370 nan 0.000 0.494 282 L N 0.468 121.573 121.223 -0.197 0.000 2.341 282 L HA 0.003 4.343 4.340 -0.000 0.000 0.214 282 L C 2.446 179.172 176.870 -0.239 0.000 1.115 282 L CA 0.031 54.727 54.840 -0.239 0.000 0.820 282 L CB -0.045 41.870 42.059 -0.240 0.000 0.944 282 L HN -0.011 nan 8.230 nan 0.000 0.452 283 L N 0.214 121.325 121.223 -0.185 0.000 1.978 283 L HA -0.228 4.112 4.340 -0.000 0.000 0.218 283 L C -0.102 176.666 176.870 -0.170 0.000 1.075 283 L CA 1.952 56.688 54.840 -0.174 0.000 0.767 283 L CB -1.741 40.246 42.059 -0.121 0.000 0.890 283 L HN 0.210 nan 8.230 nan 0.000 0.434 284 P HA -0.231 nan 4.420 nan 0.000 0.217 284 P C 1.695 178.933 177.300 -0.103 0.000 1.162 284 P CA 1.507 64.548 63.100 -0.098 0.000 0.901 284 P CB 0.022 31.676 31.700 -0.077 0.000 0.793 285 L N -1.329 119.817 121.223 -0.128 0.000 1.970 285 L HA -0.160 4.180 4.340 -0.000 0.000 0.212 285 L C 2.560 179.294 176.870 -0.226 0.000 1.071 285 L CA 1.817 56.612 54.840 -0.074 0.000 0.751 285 L CB -1.664 40.375 42.059 -0.034 0.000 0.889 285 L HN -0.153 nan 8.230 nan 0.000 0.432 286 V N -0.683 118.876 119.914 -0.592 0.000 2.295 286 V HA -0.295 3.825 4.120 -0.000 0.000 0.246 286 V C 2.374 178.294 176.094 -0.290 0.000 1.049 286 V CA 1.848 63.699 62.300 -0.750 0.000 1.024 286 V CB -0.474 30.938 31.823 -0.684 0.000 0.648 286 V HN 0.500 nan 8.190 nan 0.000 0.447 287 E N -0.287 119.791 120.200 -0.203 0.000 2.511 287 E HA 0.196 4.546 4.350 -0.000 0.000 0.196 287 E C 0.829 177.377 176.600 -0.087 0.000 1.066 287 E CA 0.444 56.770 56.400 -0.123 0.000 0.871 287 E CB -0.062 29.575 29.700 -0.105 0.000 0.863 287 E HN 0.646 nan 8.360 nan 0.000 0.520 288 G N 0.812 109.572 108.800 -0.067 0.000 3.421 288 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.656 288 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.656 288 G C -0.212 174.675 174.900 -0.021 0.000 1.007 288 G CA 0.106 45.185 45.100 -0.035 0.000 0.811 288 G HN 0.370 nan 8.290 nan 0.000 0.433 289 S N 0.294 115.996 115.700 0.004 0.000 2.843 289 S HA 0.916 5.386 4.470 -0.000 0.000 0.301 289 S C -0.293 174.323 174.600 0.026 0.000 1.206 289 S CA -0.018 58.187 58.200 0.007 0.000 0.875 289 S CB 2.147 65.342 63.200 -0.009 0.000 1.248 289 S HN 1.275 nan 8.310 nan 0.000 0.555 290 T N 1.031 115.599 114.554 0.023 0.000 2.887 290 T HA 0.800 5.150 4.350 -0.000 0.000 0.288 290 T C -0.761 173.953 174.700 0.024 0.000 1.021 290 T CA -0.394 61.724 62.100 0.030 0.000 1.000 290 T CB 1.364 70.250 68.868 0.030 0.000 1.034 290 T HN 1.555 nan 8.240 nan 0.000 0.467 291 V N -0.454 119.478 119.914 0.030 0.000 2.971 291 V HA 0.871 4.991 4.120 -0.000 0.000 0.309 291 V C -0.364 175.748 176.094 0.029 0.000 1.130 291 V CA -0.881 61.434 62.300 0.025 0.000 0.964 291 V CB 1.988 33.826 31.823 0.025 0.000 1.029 291 V HN 0.801 nan 8.190 nan 0.000 0.427 292 S N 2.621 118.335 115.700 0.023 0.000 2.499 292 S HA 0.781 5.251 4.470 -0.000 0.000 0.279 292 S C 0.141 174.755 174.600 0.023 0.000 1.219 292 S CA 0.355 58.568 58.200 0.023 0.000 1.062 292 S CB 0.640 63.849 63.200 0.014 0.000 0.978 292 S HN 1.652 nan 8.310 nan 0.000 0.489 293 T N 1.051 115.624 114.554 0.031 0.000 2.942 293 T HA 0.444 4.794 4.350 -0.000 0.000 0.289 293 T C 0.758 175.444 174.700 -0.023 0.000 1.044 293 T CA -1.001 61.115 62.100 0.027 0.000 1.023 293 T CB 1.182 70.104 68.868 0.090 0.000 1.123 293 T HN 0.685 nan 8.240 nan 0.000 0.512 294 K N -0.264 120.065 120.400 -0.118 0.000 2.616 294 K HA -0.052 4.268 4.320 -0.000 0.000 0.192 294 K C 0.526 176.915 176.600 -0.351 0.000 1.031 294 K CA 0.813 56.959 56.287 -0.236 0.000 1.004 294 K CB -0.331 31.988 32.500 -0.301 0.000 0.810 294 K HN 0.640 nan 8.250 nan 0.000 0.497 295 H N -0.363 118.715 119.070 0.014 0.000 2.986 295 H HA 0.267 4.823 4.556 -0.000 0.000 0.267 295 H C 0.889 176.225 175.328 0.013 0.000 1.072 295 H CA 0.619 56.675 56.048 0.013 0.000 1.202 295 H CB 1.536 31.307 29.762 0.014 0.000 1.535 295 H HN 0.467 nan 8.280 nan 0.000 0.522 296 G N 0.633 109.492 108.800 0.098 0.000 2.325 296 G HA2 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G HA3 -0.020 3.940 3.960 -0.000 0.000 0.285 296 G C -1.167 173.767 174.900 0.057 0.000 1.303 296 G CA -0.883 44.257 45.100 0.067 0.000 0.970 296 G HN -0.066 nan 8.290 nan 0.000 0.490 297 M N 1.064 120.692 119.600 0.046 0.000 2.233 297 M HA 0.595 5.075 4.480 -0.000 0.000 0.355 297 M C 0.481 176.810 176.300 0.049 0.000 1.191 297 M CA -0.764 54.561 55.300 0.042 0.000 1.101 297 M CB 0.659 33.279 32.600 0.033 0.000 1.592 297 M HN 1.322 nan 8.290 nan 0.000 0.461 298 V N 1.241 121.185 119.914 0.051 0.000 2.823 298 V HA 0.675 4.795 4.120 -0.000 0.000 0.312 298 V C -0.689 175.440 176.094 0.059 0.000 1.072 298 V CA -1.019 61.315 62.300 0.056 0.000 0.937 298 V CB 2.382 34.238 31.823 0.055 0.000 1.013 298 V HN 0.811 nan 8.190 nan 0.000 0.430 299 K N 2.158 122.601 120.400 0.072 0.000 2.235 299 K HA 0.420 4.740 4.320 -0.000 0.000 0.266 299 K C 0.742 177.391 176.600 0.083 0.000 0.980 299 K CA 0.061 56.396 56.287 0.079 0.000 0.849 299 K CB 1.880 34.444 32.500 0.106 0.000 1.098 299 K HN 0.945 nan 8.250 nan 0.000 0.445 300 T N -1.784 112.818 114.554 0.080 0.000 3.160 300 T HA -0.038 4.312 4.350 -0.000 0.000 0.257 300 T C 0.733 175.487 174.700 0.090 0.000 1.147 300 T CA 0.576 62.745 62.100 0.116 0.000 1.064 300 T CB -0.186 68.788 68.868 0.177 0.000 0.949 300 T HN 0.411 nan 8.240 nan 0.000 0.526 301 D N 1.688 122.093 120.400 0.007 0.000 2.158 301 D HA -0.122 4.518 4.640 -0.000 0.000 0.197 301 D C 1.051 177.118 176.300 -0.388 0.000 0.995 301 D CA 1.313 55.203 54.000 -0.184 0.000 0.846 301 D CB -0.196 40.467 40.800 -0.229 0.000 0.941 301 D HN 0.675 nan 8.370 nan 0.000 0.456 302 H N -1.267 117.826 119.070 0.038 0.000 2.512 302 H HA 0.248 4.804 4.556 -0.000 0.000 0.276 302 H C -0.233 175.101 175.328 0.010 0.000 1.126 302 H CA -0.543 55.518 56.048 0.022 0.000 1.060 302 H CB 0.541 30.307 29.762 0.007 0.000 1.646 302 H HN -0.015 nan 8.280 nan 0.000 0.571 303 I N 2.025 122.627 120.570 0.053 0.000 2.496 303 I HA -0.000 4.170 4.170 -0.000 0.000 0.285 303 I C 0.238 176.253 176.117 -0.171 0.000 1.080 303 I CA -0.619 60.602 61.300 -0.130 0.000 1.404 303 I CB 0.661 38.462 38.000 -0.333 0.000 1.403 303 I HN 0.172 nan 8.210 nan 0.000 0.539 304 L N 7.934 129.054 121.223 -0.170 0.000 2.265 304 L HA 0.453 4.793 4.340 -0.000 0.000 0.288 304 L C -0.980 175.788 176.870 -0.171 0.000 1.058 304 L CA 0.309 55.120 54.840 -0.048 0.000 0.809 304 L CB 0.219 42.293 42.059 0.026 0.000 1.179 304 L HN 0.191 nan 8.230 nan 0.000 0.429 305 F N 5.615 125.594 119.950 0.049 0.000 2.397 305 F HA 0.610 5.137 4.527 -0.000 0.000 0.331 305 F C 0.188 176.027 175.800 0.066 0.000 1.090 305 F CA -0.375 57.649 58.000 0.041 0.000 1.065 305 F CB 1.326 40.325 39.000 -0.003 0.000 1.184 305 F HN 0.278 nan 8.300 nan 0.000 0.499 306 I N 2.449 123.167 120.570 0.248 0.000 2.500 306 I HA 0.522 4.692 4.170 -0.000 0.000 0.286 306 I C -0.818 175.295 176.117 -0.006 0.000 1.063 306 I CA -0.677 60.747 61.300 0.207 0.000 1.062 306 I CB 1.627 39.864 38.000 0.395 0.000 1.223 306 I HN 0.659 nan 8.210 nan 0.000 0.435 307 A N 4.540 127.340 122.820 -0.033 0.000 2.340 307 A HA 0.900 5.220 4.320 -0.000 0.000 0.331 307 A C -0.188 177.325 177.584 -0.117 0.000 1.140 307 A CA -0.451 51.479 52.037 -0.179 0.000 0.801 307 A CB 1.449 20.416 19.000 -0.054 0.000 1.234 307 A HN 0.702 nan 8.150 nan 0.000 0.469 308 S N 0.271 115.844 115.700 -0.211 0.000 2.638 308 S HA 0.965 5.435 4.470 -0.000 0.000 0.302 308 S C -0.135 174.505 174.600 0.066 0.000 1.096 308 S CA -0.212 57.995 58.200 0.013 0.000 0.953 308 S CB 1.873 65.126 63.200 0.088 0.000 1.107 308 S HN 2.184 nan 8.310 nan 0.000 0.503 309 G N -1.070 107.834 108.800 0.174 0.000 2.579 309 G HA2 0.635 4.595 3.960 -0.000 0.000 0.292 309 G HA3 0.635 4.595 3.960 -0.000 0.000 0.292 309 G C 0.032 175.042 174.900 0.182 0.000 1.484 309 G CA -0.208 44.913 45.100 0.035 0.000 0.813 309 G HN 1.103 nan 8.290 nan 0.000 0.515 310 A N 0.059 122.887 122.820 0.013 0.000 1.956 310 A HA 0.575 4.895 4.320 -0.000 0.000 0.212 310 A C 0.952 178.669 177.584 0.221 0.000 1.188 310 A CA 0.731 52.831 52.037 0.105 0.000 0.675 310 A CB -0.521 18.494 19.000 0.025 0.000 0.845 310 A HN 1.515 nan 8.150 nan 0.000 0.455 311 F N -0.130 119.826 119.950 0.010 0.000 2.891 311 F HA -0.279 4.248 4.527 -0.000 0.000 0.272 311 F C 1.278 177.082 175.800 0.006 0.000 1.004 311 F CA 1.003 59.006 58.000 0.005 0.000 0.938 311 F CB -2.035 36.968 39.000 0.005 0.000 0.939 311 F HN 0.442 nan 8.300 nan 0.000 0.833 312 Q N -0.136 119.715 119.800 0.085 0.000 2.123 312 Q HA -0.048 4.292 4.340 -0.000 0.000 0.196 312 Q C 2.139 178.175 176.000 0.060 0.000 0.958 312 Q CA 1.733 57.575 55.803 0.066 0.000 0.841 312 Q CB 0.004 28.757 28.738 0.026 0.000 0.915 312 Q HN 0.645 nan 8.270 nan 0.000 0.455 313 V N -2.276 117.662 119.914 0.041 0.000 2.788 313 V HA 0.352 4.472 4.120 -0.000 0.000 0.241 313 V C 0.936 177.069 176.094 0.064 0.000 1.083 313 V CA 0.217 62.538 62.300 0.036 0.000 1.103 313 V CB -0.430 31.398 31.823 0.008 0.000 0.800 313 V HN 0.133 nan 8.190 nan 0.000 0.476 314 A N 1.033 123.903 122.820 0.084 0.000 2.304 314 A HA 0.732 5.052 4.320 -0.000 0.000 0.301 314 A C 0.188 177.979 177.584 0.345 0.000 1.132 314 A CA -0.584 51.545 52.037 0.153 0.000 0.819 314 A CB 0.464 19.521 19.000 0.095 0.000 1.094 314 A HN 0.567 nan 8.150 nan 0.000 0.492 315 R N 1.646 122.294 120.500 0.248 0.000 2.573 315 R HA 0.387 4.727 4.340 -0.000 0.000 0.272 315 R C -2.009 174.342 176.300 0.085 0.000 1.009 315 R CA -1.700 54.482 56.100 0.137 0.000 1.059 315 R CB 0.716 31.038 30.300 0.036 0.000 1.112 315 R HN 0.399 nan 8.270 nan 0.000 0.517 316 P HA -0.122 nan 4.420 nan 0.000 0.223 316 P C 0.474 177.729 177.300 -0.074 0.000 1.151 316 P CA 1.086 63.968 63.100 -0.362 0.000 0.787 316 P CB 0.260 31.580 31.700 -0.633 0.000 0.788 317 S N -1.858 113.805 115.700 -0.061 0.000 2.660 317 S HA -0.042 4.428 4.470 -0.000 0.000 0.228 317 S C 0.933 175.540 174.600 0.011 0.000 0.966 317 S CA 0.630 58.814 58.200 -0.026 0.000 0.940 317 S CB -0.852 62.330 63.200 -0.030 0.000 0.773 317 S HN 0.060 nan 8.310 nan 0.000 0.535 318 D N 0.852 121.283 120.400 0.051 0.000 2.369 318 D HA 0.350 4.990 4.640 -0.000 0.000 0.211 318 D C 0.186 176.523 176.300 0.061 0.000 1.077 318 D CA -0.028 54.010 54.000 0.062 0.000 0.842 318 D CB 0.121 40.977 40.800 0.093 0.000 0.947 318 D HN 0.401 nan 8.370 nan 0.000 0.509 319 L N 0.945 122.205 121.223 0.062 0.000 2.439 319 L HA 0.349 4.689 4.340 -0.000 0.000 0.259 319 L C 0.822 177.700 176.870 0.012 0.000 1.129 319 L CA -1.058 53.809 54.840 0.045 0.000 0.803 319 L CB 0.835 42.924 42.059 0.050 0.000 1.161 319 L HN -0.009 nan 8.230 nan 0.000 0.462 320 I N -1.507 119.062 120.570 -0.002 0.000 2.648 320 I HA 0.129 4.299 4.170 -0.000 0.000 0.284 320 I C -1.867 174.237 176.117 -0.021 0.000 1.153 320 I CA -1.500 59.792 61.300 -0.014 0.000 1.426 320 I CB 0.250 38.236 38.000 -0.023 0.000 1.381 320 I HN 0.408 nan 8.210 nan 0.000 0.571 321 P HA -0.213 nan 4.420 nan 0.000 0.215 321 P C 1.145 178.426 177.300 -0.033 0.000 1.163 321 P CA 1.687 64.772 63.100 -0.024 0.000 0.894 321 P CB 0.108 31.795 31.700 -0.022 0.000 0.791 322 E N -1.213 118.965 120.200 -0.037 0.000 2.208 322 E HA -0.207 4.143 4.350 -0.000 0.000 0.202 322 E C 1.795 178.359 176.600 -0.059 0.000 1.014 322 E CA 1.077 57.449 56.400 -0.047 0.000 0.819 322 E CB -0.996 28.674 29.700 -0.051 0.000 0.735 322 E HN 0.184 nan 8.360 nan 0.000 0.469 323 L N 0.021 121.209 121.223 -0.058 0.000 2.253 323 L HA 0.034 4.374 4.340 -0.000 0.000 0.205 323 L C 2.129 178.968 176.870 -0.052 0.000 1.078 323 L CA 1.316 56.115 54.840 -0.069 0.000 0.805 323 L CB -0.311 41.707 42.059 -0.067 0.000 0.963 323 L HN 0.089 nan 8.230 nan 0.000 0.459 324 Q N -0.836 118.942 119.800 -0.037 0.000 2.437 324 Q HA -0.092 4.248 4.340 -0.000 0.000 0.210 324 Q C 1.483 177.462 176.000 -0.035 0.000 0.972 324 Q CA 1.354 57.138 55.803 -0.032 0.000 0.903 324 Q CB -0.145 28.577 28.738 -0.026 0.000 0.967 324 Q HN 0.544 nan 8.270 nan 0.000 0.486 325 G N -0.428 108.350 108.800 -0.038 0.000 2.921 325 G HA2 0.011 3.971 3.960 -0.000 0.000 0.213 325 G HA3 0.011 3.971 3.960 -0.000 0.000 0.213 325 G C 1.217 176.096 174.900 -0.036 0.000 1.143 325 G CA -0.341 44.739 45.100 -0.034 0.000 0.764 325 G HN 0.059 nan 8.290 nan 0.000 0.542 326 R N 0.059 120.530 120.500 -0.048 0.000 2.317 326 R HA 0.298 4.638 4.340 -0.000 0.000 0.208 326 R C 0.171 176.450 176.300 -0.035 0.000 0.914 326 R CA 0.017 56.084 56.100 -0.054 0.000 1.060 326 R CB 0.067 30.309 30.300 -0.096 0.000 1.015 326 R HN 0.296 nan 8.270 nan 0.000 0.498 327 L N 1.667 122.874 121.223 -0.027 0.000 2.581 327 L HA 0.279 4.619 4.340 -0.000 0.000 0.241 327 L C -1.791 175.073 176.870 -0.010 0.000 1.265 327 L CA -1.515 53.320 54.840 -0.008 0.000 0.954 327 L CB 1.528 43.580 42.059 -0.012 0.000 1.269 327 L HN -0.193 nan 8.230 nan 0.000 0.475 328 P HA -0.113 nan 4.420 nan 0.000 0.214 328 P C 0.654 177.953 177.300 -0.001 0.000 1.162 328 P CA 1.074 64.172 63.100 -0.003 0.000 0.879 328 P CB 0.363 32.066 31.700 0.005 0.000 0.786 329 I N 1.058 121.635 120.570 0.012 0.000 2.421 329 I HA 0.077 4.247 4.170 -0.000 0.000 0.291 329 I C 0.510 176.632 176.117 0.008 0.000 1.089 329 I CA -0.262 61.047 61.300 0.015 0.000 1.354 329 I CB 0.117 38.137 38.000 0.033 0.000 1.413 329 I HN -0.126 nan 8.210 nan 0.000 0.513 330 R N 6.078 126.573 120.500 -0.009 0.000 2.393 330 R HA 0.631 4.971 4.340 -0.000 0.000 0.310 330 R C -0.818 175.477 176.300 -0.008 0.000 0.968 330 R CA -0.816 55.270 56.100 -0.024 0.000 0.867 330 R CB 2.136 32.399 30.300 -0.062 0.000 1.124 330 R HN 0.415 nan 8.270 nan 0.000 0.450 331 V N 1.397 121.316 119.914 0.008 0.000 2.709 331 V HA 0.411 4.531 4.120 -0.000 0.000 0.308 331 V C -0.744 175.365 176.094 0.025 0.000 1.062 331 V CA -0.755 61.557 62.300 0.020 0.000 0.901 331 V CB 2.298 34.144 31.823 0.038 0.000 1.003 331 V HN 0.854 nan 8.190 nan 0.000 0.425 332 E N 4.258 124.470 120.200 0.021 0.000 2.204 332 E HA 0.644 4.994 4.350 -0.000 0.000 0.276 332 E C -1.607 175.017 176.600 0.040 0.000 0.974 332 E CA -0.685 55.732 56.400 0.028 0.000 0.815 332 E CB 1.736 31.445 29.700 0.014 0.000 1.119 332 E HN 0.683 nan 8.360 nan 0.000 0.393 333 L N 2.705 123.961 121.223 0.055 0.000 2.334 333 L HA 0.407 4.747 4.340 -0.000 0.000 0.273 333 L C 0.280 177.178 176.870 0.048 0.000 1.013 333 L CA -0.489 54.384 54.840 0.054 0.000 0.816 333 L CB 1.883 43.985 42.059 0.071 0.000 1.278 333 L HN 0.664 nan 8.230 nan 0.000 0.431 334 T N -0.574 114.002 114.554 0.036 0.000 2.874 334 T HA 0.787 5.137 4.350 -0.000 0.000 0.281 334 T C 0.161 174.880 174.700 0.031 0.000 0.994 334 T CA -0.717 61.400 62.100 0.028 0.000 1.015 334 T CB 1.311 70.187 68.868 0.014 0.000 1.028 334 T HN 0.710 nan 8.240 nan 0.000 0.523 335 A N 1.640 124.476 122.820 0.026 0.000 2.351 335 A HA 0.576 4.896 4.320 -0.000 0.000 0.257 335 A C -0.167 177.413 177.584 -0.006 0.000 1.087 335 A CA -0.705 51.348 52.037 0.026 0.000 0.798 335 A CB -0.168 18.853 19.000 0.033 0.000 1.033 335 A HN 0.699 nan 8.150 nan 0.000 0.488 336 L N 1.734 122.934 121.223 -0.038 0.000 2.326 336 L HA 0.407 4.747 4.340 -0.000 0.000 0.278 336 L C 1.053 177.755 176.870 -0.281 0.000 1.092 336 L CA 0.530 55.267 54.840 -0.173 0.000 0.810 336 L CB 1.097 43.043 42.059 -0.188 0.000 1.153 336 L HN 0.875 nan 8.230 nan 0.000 0.439 337 S N 2.127 117.641 115.700 -0.310 0.000 2.722 337 S HA 0.680 5.150 4.470 -0.000 0.000 0.292 337 S C 1.213 175.480 174.600 -0.556 0.000 1.135 337 S CA -0.140 57.858 58.200 -0.337 0.000 1.003 337 S CB 1.330 64.366 63.200 -0.274 0.000 1.067 337 S HN 0.721 nan 8.310 nan 0.000 0.546 338 A N 1.824 124.202 122.820 -0.736 0.000 1.869 338 A HA -0.028 4.292 4.320 -0.000 0.000 0.218 338 A C 2.469 179.946 177.584 -0.179 0.000 1.203 338 A CA 2.619 54.416 52.037 -0.400 0.000 0.638 338 A CB -1.925 16.760 19.000 -0.526 0.000 0.831 338 A HN 1.586 nan 8.150 nan 0.000 0.450 339 A N -0.425 122.267 122.820 -0.214 0.000 1.948 339 A HA -0.266 4.054 4.320 -0.000 0.000 0.220 339 A C 1.811 179.349 177.584 -0.077 0.000 1.177 339 A CA 2.078 54.045 52.037 -0.116 0.000 0.636 339 A CB -0.699 18.228 19.000 -0.123 0.000 0.815 339 A HN 0.583 nan 8.150 nan 0.000 0.449 340 D N -1.002 119.316 120.400 -0.136 0.000 2.117 340 D HA -0.105 4.535 4.640 -0.000 0.000 0.198 340 D C 1.690 178.015 176.300 0.041 0.000 0.982 340 D CA 1.022 54.972 54.000 -0.083 0.000 0.828 340 D CB -0.382 40.328 40.800 -0.150 0.000 0.967 340 D HN 0.392 nan 8.370 nan 0.000 0.464 341 F N 1.946 121.903 119.950 0.012 0.000 2.065 341 F HA -0.137 4.390 4.527 -0.000 0.000 0.298 341 F C 2.440 178.230 175.800 -0.017 0.000 1.112 341 F CA 0.721 58.729 58.000 0.014 0.000 1.212 341 F CB -1.060 37.966 39.000 0.043 0.000 0.975 341 F HN 0.012 nan 8.300 nan 0.000 0.476 342 E N -0.316 119.993 120.200 0.181 0.000 2.136 342 E HA -0.283 4.067 4.350 -0.000 0.000 0.202 342 E C 2.295 178.919 176.600 0.041 0.000 1.019 342 E CA 1.799 58.244 56.400 0.074 0.000 0.819 342 E CB -0.188 29.532 29.700 0.033 0.000 0.739 342 E HN 0.445 nan 8.360 nan 0.000 0.458 343 R N -0.016 120.512 120.500 0.046 0.000 2.080 343 R HA 0.043 4.383 4.340 -0.000 0.000 0.222 343 R C 2.467 178.785 176.300 0.030 0.000 1.107 343 R CA 0.723 56.838 56.100 0.025 0.000 0.980 343 R CB -0.139 30.171 30.300 0.016 0.000 0.879 343 R HN 0.185 nan 8.270 nan 0.000 0.439 344 I N 0.961 121.572 120.570 0.068 0.000 2.361 344 I HA -0.253 3.917 4.170 -0.000 0.000 0.251 344 I C 1.986 178.109 176.117 0.010 0.000 1.133 344 I CA 0.814 62.154 61.300 0.066 0.000 1.413 344 I CB -0.187 37.899 38.000 0.144 0.000 1.073 344 I HN 0.131 nan 8.210 nan 0.000 0.424 345 L N 0.616 121.836 121.223 -0.006 0.000 2.131 345 L HA -0.166 4.174 4.340 -0.000 0.000 0.210 345 L C 2.416 179.220 176.870 -0.110 0.000 1.092 345 L CA 2.443 57.231 54.840 -0.088 0.000 0.759 345 L CB -0.892 41.107 42.059 -0.099 0.000 0.903 345 L HN 0.465 nan 8.230 nan 0.000 0.435 346 T N -7.232 107.284 114.554 -0.063 0.000 3.010 346 T HA 0.096 4.446 4.350 -0.000 0.000 0.252 346 T C 1.501 176.189 174.700 -0.021 0.000 0.963 346 T CA -0.029 62.038 62.100 -0.054 0.000 0.952 346 T CB -0.022 68.819 68.868 -0.044 0.000 1.182 346 T HN 0.196 nan 8.240 nan 0.000 0.495 347 E N 2.083 122.278 120.200 -0.008 0.000 2.015 347 E HA 0.068 4.418 4.350 -0.000 0.000 0.191 347 E C -1.544 175.064 176.600 0.012 0.000 0.991 347 E CA 0.391 56.793 56.400 0.003 0.000 0.802 347 E CB -1.470 28.230 29.700 -0.001 0.000 0.759 347 E HN 0.430 nan 8.360 nan 0.000 0.447 348 P HA -0.128 nan 4.420 nan 0.000 0.266 348 P C -0.759 176.570 177.300 0.048 0.000 1.180 348 P CA 0.864 63.960 63.100 -0.006 0.000 0.765 348 P CB 0.160 31.869 31.700 0.015 0.000 0.806 349 H N 2.249 121.210 119.070 -0.182 0.000 3.082 349 H HA 0.234 4.790 4.556 -0.000 0.000 0.275 349 H C 0.868 176.161 175.328 -0.059 0.000 1.032 349 H CA 0.287 56.241 56.048 -0.157 0.000 1.477 349 H CB -0.057 29.540 29.762 -0.275 0.000 1.520 349 H HN 0.652 nan 8.280 nan 0.000 0.521 350 A N 3.162 126.006 122.820 0.041 0.000 3.091 350 A HA -0.203 4.117 4.320 -0.000 0.000 0.271 350 A C 1.005 178.594 177.584 0.008 0.000 1.400 350 A CA 0.406 52.454 52.037 0.019 0.000 0.757 350 A CB -2.036 16.991 19.000 0.045 0.000 1.032 350 A HN 0.751 nan 8.150 nan 0.000 0.519 351 S N -0.726 114.969 115.700 -0.008 0.000 2.617 351 S HA 0.590 5.060 4.470 -0.000 0.000 0.255 351 S C 1.430 175.984 174.600 -0.076 0.000 1.318 351 S CA -0.083 58.095 58.200 -0.037 0.000 0.978 351 S CB 0.538 63.710 63.200 -0.047 0.000 0.961 351 S HN 0.817 nan 8.310 nan 0.000 0.582 352 L N 0.791 121.940 121.223 -0.123 0.000 2.046 352 L HA -0.117 4.223 4.340 -0.000 0.000 0.208 352 L C 3.161 179.997 176.870 -0.057 0.000 1.077 352 L CA 1.841 56.600 54.840 -0.134 0.000 0.747 352 L CB -1.283 40.664 42.059 -0.186 0.000 0.896 352 L HN 1.054 nan 8.230 nan 0.000 0.432 353 T N -3.444 111.010 114.554 -0.166 0.000 2.821 353 T HA -0.251 4.099 4.350 -0.000 0.000 0.267 353 T C 1.646 176.373 174.700 0.045 0.000 1.046 353 T CA 1.283 63.245 62.100 -0.229 0.000 1.139 353 T CB -0.292 68.240 68.868 -0.560 0.000 0.871 353 T HN 0.377 nan 8.240 nan 0.000 0.454 354 E N 1.030 121.229 120.200 -0.001 0.000 2.153 354 E HA -0.212 4.138 4.350 -0.000 0.000 0.194 354 E C 2.405 179.020 176.600 0.026 0.000 0.988 354 E CA 1.017 57.434 56.400 0.028 0.000 0.811 354 E CB -0.152 29.544 29.700 -0.006 0.000 0.746 354 E HN 0.684 nan 8.360 nan 0.000 0.466 355 Q N -0.742 119.042 119.800 -0.027 0.000 2.016 355 Q HA -0.164 4.176 4.340 -0.000 0.000 0.200 355 Q C 1.952 177.890 176.000 -0.104 0.000 0.978 355 Q CA 1.619 57.360 55.803 -0.103 0.000 0.833 355 Q CB -0.195 28.410 28.738 -0.223 0.000 0.895 355 Q HN 0.423 nan 8.270 nan 0.000 0.427 356 Y N 1.184 121.531 120.300 0.078 0.000 2.097 356 Y HA -0.263 4.287 4.550 0.000 0.000 0.282 356 Y C 2.435 178.406 175.900 0.118 0.000 1.152 356 Y CA 1.340 59.511 58.100 0.118 0.000 1.136 356 Y CB -0.047 38.535 38.460 0.204 0.000 0.975 356 Y HN 0.010 nan 8.280 nan 0.000 0.498 357 K N -0.083 120.508 120.400 0.318 0.000 2.032 357 K HA -0.342 3.978 4.320 -0.000 0.000 0.218 357 K C 2.324 178.991 176.600 0.112 0.000 1.054 357 K CA 1.695 58.102 56.287 0.200 0.000 0.941 357 K CB -0.567 32.048 32.500 0.192 0.000 0.720 357 K HN 0.356 nan 8.250 nan 0.000 0.449 358 A N 1.219 124.086 122.820 0.078 0.000 1.908 358 A HA -0.174 4.146 4.320 -0.000 0.000 0.218 358 A C 2.095 179.699 177.584 0.034 0.000 1.181 358 A CA 1.285 53.344 52.037 0.037 0.000 0.627 358 A CB -0.500 18.505 19.000 0.009 0.000 0.818 358 A HN 0.164 nan 8.150 nan 0.000 0.445 359 L N -1.056 120.190 121.223 0.038 0.000 2.027 359 L HA -0.144 4.196 4.340 -0.000 0.000 0.206 359 L C 2.690 179.601 176.870 0.068 0.000 1.074 359 L CA 1.586 56.450 54.840 0.040 0.000 0.745 359 L CB -1.063 41.012 42.059 0.026 0.000 0.898 359 L HN 0.377 nan 8.230 nan 0.000 0.433 360 M N -0.569 119.093 119.600 0.104 0.000 2.279 360 M HA -0.115 4.365 4.480 -0.000 0.000 0.264 360 M C 2.437 178.765 176.300 0.046 0.000 1.062 360 M CA 1.407 56.755 55.300 0.081 0.000 1.099 360 M CB -1.434 31.219 32.600 0.089 0.000 1.394 360 M HN 0.218 nan 8.290 nan 0.000 0.426 361 A N 0.252 123.098 122.820 0.043 0.000 1.940 361 A HA -0.154 4.166 4.320 -0.000 0.000 0.219 361 A C 2.282 179.876 177.584 0.016 0.000 1.176 361 A CA 2.272 54.324 52.037 0.025 0.000 0.631 361 A CB -1.111 17.904 19.000 0.024 0.000 0.814 361 A HN 0.518 nan 8.150 nan 0.000 0.446 362 T N -0.049 114.515 114.554 0.018 0.000 2.833 362 T HA -0.084 4.266 4.350 -0.000 0.000 0.269 362 T C 1.482 176.186 174.700 0.006 0.000 1.054 362 T CA 1.331 63.437 62.100 0.010 0.000 1.135 362 T CB -0.162 68.713 68.868 0.011 0.000 0.869 362 T HN 0.443 nan 8.240 nan 0.000 0.466 363 E N 0.488 120.694 120.200 0.009 0.000 2.482 363 E HA 0.145 4.495 4.350 -0.000 0.000 0.196 363 E C 1.634 178.232 176.600 -0.004 0.000 1.047 363 E CA 0.430 56.830 56.400 -0.001 0.000 0.869 363 E CB -0.211 29.490 29.700 0.001 0.000 0.836 363 E HN 0.638 nan 8.360 nan 0.000 0.520 364 G N 0.580 109.380 108.800 0.001 0.000 2.131 364 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.223 364 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.223 364 G C 0.187 175.085 174.900 -0.002 0.000 0.990 364 G CA 0.295 45.394 45.100 -0.002 0.000 0.671 364 G HN 0.134 nan 8.290 nan 0.000 0.521 365 V N 1.130 121.046 119.914 0.003 0.000 2.483 365 V HA 0.559 4.679 4.120 -0.000 0.000 0.295 365 V C 0.278 176.373 176.094 0.002 0.000 1.035 365 V CA -1.084 61.216 62.300 0.000 0.000 0.896 365 V CB 1.886 33.712 31.823 0.004 0.000 0.986 365 V HN 0.399 nan 8.190 nan 0.000 0.447 366 N N 4.689 123.384 118.700 -0.008 0.000 2.444 366 N HA 0.446 5.186 4.740 -0.000 0.000 0.262 366 N C -1.180 174.310 175.510 -0.033 0.000 0.974 366 N CA -0.277 52.767 53.050 -0.011 0.000 0.933 366 N CB 1.696 40.177 38.487 -0.010 0.000 1.137 366 N HN 0.804 nan 8.380 nan 0.000 0.498 367 I N 2.277 122.820 120.570 -0.046 0.000 2.750 367 I HA 0.733 4.903 4.170 -0.000 0.000 0.308 367 I C -1.150 174.873 176.117 -0.157 0.000 1.016 367 I CA -0.653 60.569 61.300 -0.130 0.000 1.098 367 I CB 1.820 39.714 38.000 -0.177 0.000 1.279 367 I HN 0.613 nan 8.210 nan 0.000 0.454 368 A N 5.733 128.394 122.820 -0.264 0.000 2.488 368 A HA 0.657 4.977 4.320 -0.000 0.000 0.295 368 A C -1.763 175.664 177.584 -0.261 0.000 1.045 368 A CA -0.365 51.574 52.037 -0.164 0.000 0.703 368 A CB 0.798 19.770 19.000 -0.048 0.000 1.271 368 A HN 0.544 nan 8.150 nan 0.000 0.400 369 F N 1.901 121.868 119.950 0.028 0.000 2.404 369 F HA 0.496 5.023 4.527 -0.000 0.000 0.354 369 F C 1.465 177.278 175.800 0.022 0.000 1.122 369 F CA -0.004 58.010 58.000 0.022 0.000 1.080 369 F CB 1.979 40.985 39.000 0.009 0.000 1.131 369 F HN 0.643 nan 8.300 nan 0.000 0.471 370 T N -0.957 113.702 114.554 0.175 0.000 2.813 370 T HA 0.102 4.452 4.350 -0.000 0.000 0.297 370 T C 1.249 176.021 174.700 0.121 0.000 1.036 370 T CA -0.415 61.754 62.100 0.115 0.000 1.044 370 T CB 1.119 70.035 68.868 0.080 0.000 0.993 370 T HN 0.631 nan 8.240 nan 0.000 0.535 371 T N 1.120 115.722 114.554 0.081 0.000 2.652 371 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 371 T C 1.576 176.310 174.700 0.056 0.000 1.039 371 T CA 1.678 63.814 62.100 0.061 0.000 1.153 371 T CB -0.599 68.294 68.868 0.041 0.000 0.863 371 T HN 0.708 nan 8.240 nan 0.000 0.428 372 D N 1.125 121.557 120.400 0.053 0.000 2.221 372 D HA -0.065 4.575 4.640 -0.000 0.000 0.204 372 D C 2.217 178.553 176.300 0.060 0.000 0.982 372 D CA 1.046 55.075 54.000 0.048 0.000 0.857 372 D CB -0.186 40.640 40.800 0.044 0.000 0.934 372 D HN 0.425 nan 8.370 nan 0.000 0.475 373 A N 0.856 123.727 122.820 0.086 0.000 1.832 373 A HA -0.129 4.191 4.320 -0.000 0.000 0.214 373 A C 2.594 180.223 177.584 0.076 0.000 1.200 373 A CA 1.170 53.271 52.037 0.107 0.000 0.610 373 A CB -0.929 18.183 19.000 0.187 0.000 0.842 373 A HN 0.108 nan 8.150 nan 0.000 0.444 374 V N 0.438 120.392 119.914 0.068 0.000 2.278 374 V HA -0.357 3.763 4.120 -0.000 0.000 0.251 374 V C 2.583 178.683 176.094 0.009 0.000 1.062 374 V CA 2.673 64.970 62.300 -0.005 0.000 1.038 374 V CB -0.756 31.053 31.823 -0.023 0.000 0.646 374 V HN 0.667 nan 8.190 nan 0.000 0.447 375 K N -0.020 120.395 120.400 0.026 0.000 2.032 375 K HA -0.274 4.046 4.320 -0.000 0.000 0.209 375 K C 2.233 178.855 176.600 0.037 0.000 1.048 375 K CA 1.957 58.261 56.287 0.028 0.000 0.927 375 K CB -0.156 32.358 32.500 0.024 0.000 0.712 375 K HN 0.305 nan 8.250 nan 0.000 0.441 376 K N 1.118 121.541 120.400 0.038 0.000 2.057 376 K HA -0.073 4.247 4.320 -0.000 0.000 0.207 376 K C 1.767 178.389 176.600 0.037 0.000 1.049 376 K CA 1.438 57.749 56.287 0.041 0.000 0.931 376 K CB -0.242 32.284 32.500 0.042 0.000 0.714 376 K HN 0.179 nan 8.250 nan 0.000 0.440 377 I N 0.425 121.005 120.570 0.017 0.000 2.127 377 I HA -0.314 3.856 4.170 -0.000 0.000 0.241 377 I C 2.330 178.451 176.117 0.008 0.000 1.075 377 I CA 1.430 62.723 61.300 -0.012 0.000 1.334 377 I CB -0.509 37.456 38.000 -0.058 0.000 1.040 377 I HN 0.289 nan 8.210 nan 0.000 0.405 378 A N 0.289 123.134 122.820 0.043 0.000 1.858 378 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 378 A C 2.182 179.911 177.584 0.242 0.000 1.190 378 A CA 1.865 53.992 52.037 0.150 0.000 0.617 378 A CB -0.687 18.434 19.000 0.201 0.000 0.827 378 A HN 0.358 nan 8.150 nan 0.000 0.443 379 E N -0.205 120.087 120.200 0.154 0.000 2.147 379 E HA -0.187 4.163 4.350 -0.000 0.000 0.199 379 E C 2.096 178.822 176.600 0.211 0.000 1.005 379 E CA 1.608 58.101 56.400 0.156 0.000 0.810 379 E CB -0.319 29.430 29.700 0.083 0.000 0.736 379 E HN 0.594 nan 8.360 nan 0.000 0.460 380 A N 0.427 123.332 122.820 0.140 0.000 1.854 380 A HA -0.008 4.312 4.320 -0.000 0.000 0.214 380 A C 2.364 180.019 177.584 0.118 0.000 1.192 380 A CA 1.701 53.803 52.037 0.107 0.000 0.611 380 A CB -0.986 18.043 19.000 0.048 0.000 0.832 380 A HN 0.341 nan 8.150 nan 0.000 0.442 381 A N -0.724 122.148 122.820 0.088 0.000 1.849 381 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 381 A C 2.095 179.804 177.584 0.208 0.000 1.202 381 A CA 1.868 53.915 52.037 0.017 0.000 0.629 381 A CB -1.067 17.750 19.000 -0.305 0.000 0.834 381 A HN 0.791 nan 8.150 nan 0.000 0.447 382 F N 0.470 120.635 119.950 0.358 0.000 2.115 382 F HA -0.258 4.269 4.527 -0.000 0.000 0.300 382 F C 2.453 178.356 175.800 0.172 0.000 1.092 382 F CA 2.324 60.555 58.000 0.385 0.000 1.245 382 F CB -0.196 38.968 39.000 0.273 0.000 0.995 382 F HN 0.171 nan 8.300 nan 0.000 0.481 383 R N 0.313 120.980 120.500 0.277 0.000 2.080 383 R HA -0.191 4.149 4.340 -0.000 0.000 0.236 383 R C 2.501 178.798 176.300 -0.004 0.000 1.137 383 R CA 2.295 58.478 56.100 0.138 0.000 0.943 383 R CB -1.024 29.367 30.300 0.151 0.000 0.846 383 R HN 0.443 nan 8.270 nan 0.000 0.431 384 V N 0.508 120.428 119.914 0.010 0.000 2.358 384 V HA -0.192 3.928 4.120 -0.000 0.000 0.246 384 V C 1.599 177.659 176.094 -0.057 0.000 1.047 384 V CA 2.270 64.561 62.300 -0.016 0.000 1.035 384 V CB -0.703 31.119 31.823 -0.002 0.000 0.658 384 V HN 0.270 nan 8.190 nan 0.000 0.452 385 N N 0.620 119.275 118.700 -0.074 0.000 2.132 385 N HA -0.227 4.513 4.740 -0.000 0.000 0.191 385 N C 1.868 177.269 175.510 -0.182 0.000 1.015 385 N CA 2.162 55.150 53.050 -0.103 0.000 0.864 385 N CB -0.347 38.096 38.487 -0.074 0.000 1.006 385 N HN 0.850 nan 8.380 nan 0.000 0.430 386 E N 0.205 120.227 120.200 -0.296 0.000 2.033 386 E HA -0.100 4.250 4.350 -0.000 0.000 0.189 386 E C 1.184 177.715 176.600 -0.114 0.000 0.979 386 E CA 0.798 57.043 56.400 -0.259 0.000 0.802 386 E CB 0.157 29.661 29.700 -0.327 0.000 0.763 386 E HN 0.076 nan 8.360 nan 0.000 0.449 387 K N 0.370 120.724 120.400 -0.076 0.000 2.280 387 K HA -0.053 4.267 4.320 -0.000 0.000 0.202 387 K C 1.603 178.188 176.600 -0.025 0.000 1.047 387 K CA 1.441 57.709 56.287 -0.032 0.000 0.942 387 K CB -0.062 32.431 32.500 -0.011 0.000 0.739 387 K HN 0.420 nan 8.250 nan 0.000 0.457 388 T N -2.690 111.845 114.554 -0.033 0.000 2.442 388 T HA 0.177 4.527 4.350 -0.000 0.000 0.196 388 T C -0.396 174.289 174.700 -0.025 0.000 0.744 388 T CA -0.771 61.317 62.100 -0.021 0.000 1.320 388 T CB 0.787 69.648 68.868 -0.012 0.000 1.899 388 T HN -0.037 nan 8.240 nan 0.000 0.464 389 E N 2.140 122.329 120.200 -0.018 0.000 2.105 389 E HA 0.197 4.547 4.350 -0.000 0.000 0.285 389 E C -0.526 176.064 176.600 -0.016 0.000 1.055 389 E CA -0.544 55.847 56.400 -0.016 0.000 0.843 389 E CB 0.283 29.977 29.700 -0.010 0.000 1.067 389 E HN 0.462 nan 8.360 nan 0.000 0.398 390 N N 5.792 124.479 118.700 -0.020 0.000 2.406 390 N HA -0.007 4.733 4.740 -0.000 0.000 0.265 390 N C 0.166 175.686 175.510 0.018 0.000 1.203 390 N CA -0.008 53.033 53.050 -0.014 0.000 0.945 390 N CB 0.290 38.757 38.487 -0.033 0.000 1.165 390 N HN 0.636 nan 8.380 nan 0.000 0.485 391 I N 1.246 121.836 120.570 0.034 0.000 3.805 391 I HA 0.398 4.568 4.170 -0.000 0.000 0.337 391 I C 1.074 177.243 176.117 0.087 0.000 1.539 391 I CA -0.638 60.690 61.300 0.047 0.000 1.176 391 I CB -0.218 37.799 38.000 0.029 0.000 1.248 391 I HN 0.465 nan 8.210 nan 0.000 0.437 392 G N 2.276 111.155 108.800 0.132 0.000 2.614 392 G HA2 -0.429 3.531 3.960 -0.000 0.000 0.303 392 G HA3 -0.429 3.531 3.960 -0.000 0.000 0.303 392 G C 0.934 176.027 174.900 0.322 0.000 1.270 392 G CA 0.887 46.124 45.100 0.230 0.000 0.988 392 G HN 0.734 nan 8.290 nan 0.000 0.551 393 A N -1.130 121.879 122.820 0.316 0.000 2.019 393 A HA 0.021 4.341 4.320 -0.000 0.000 0.219 393 A C 2.463 180.103 177.584 0.093 0.000 1.164 393 A CA 2.281 54.463 52.037 0.242 0.000 0.644 393 A CB -0.383 18.771 19.000 0.257 0.000 0.805 393 A HN 0.573 nan 8.150 nan 0.000 0.449 394 R N -0.255 120.312 120.500 0.112 0.000 2.117 394 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 394 R C 2.110 178.459 176.300 0.080 0.000 1.143 394 R CA 1.725 57.887 56.100 0.103 0.000 0.968 394 R CB -0.715 29.600 30.300 0.024 0.000 0.863 394 R HN 0.525 nan 8.270 nan 0.000 0.444 395 R N 1.073 121.568 120.500 -0.009 0.000 2.185 395 R HA -0.098 4.242 4.340 -0.000 0.000 0.247 395 R C 2.139 178.353 176.300 -0.145 0.000 1.159 395 R CA 1.234 57.291 56.100 -0.072 0.000 0.988 395 R CB -0.664 29.582 30.300 -0.089 0.000 0.871 395 R HN 0.278 nan 8.270 nan 0.000 0.458 396 L N -1.176 119.904 121.223 -0.237 0.000 2.056 396 L HA -0.171 4.169 4.340 -0.000 0.000 0.207 396 L C 2.302 179.082 176.870 -0.149 0.000 1.078 396 L CA 1.369 56.041 54.840 -0.280 0.000 0.749 396 L CB -0.646 41.183 42.059 -0.383 0.000 0.901 396 L HN 0.383 nan 8.230 nan 0.000 0.433 397 H N -0.814 118.210 119.070 -0.076 0.000 2.387 397 H HA -0.124 4.432 4.556 -0.000 0.000 0.299 397 H C 2.284 177.610 175.328 -0.003 0.000 1.090 397 H CA 1.739 57.781 56.048 -0.010 0.000 1.332 397 H CB -0.121 29.637 29.762 -0.005 0.000 1.386 397 H HN 0.328 nan 8.280 nan 0.000 0.516 398 T N 0.826 115.439 114.554 0.099 0.000 2.643 398 T HA -0.111 4.239 4.350 -0.000 0.000 0.264 398 T C 2.448 177.150 174.700 0.004 0.000 1.045 398 T CA 1.485 63.609 62.100 0.040 0.000 1.155 398 T CB -0.421 68.454 68.868 0.012 0.000 0.863 398 T HN 0.081 nan 8.240 nan 0.000 0.420 399 V N 1.669 121.562 119.914 -0.035 0.000 2.358 399 V HA -0.152 3.968 4.120 -0.000 0.000 0.246 399 V C 2.638 178.689 176.094 -0.071 0.000 1.047 399 V CA 1.275 63.541 62.300 -0.057 0.000 1.035 399 V CB -0.597 31.178 31.823 -0.079 0.000 0.658 399 V HN 0.410 nan 8.190 nan 0.000 0.452 400 M N -0.226 119.330 119.600 -0.072 0.000 2.108 400 M HA -0.186 4.294 4.480 -0.000 0.000 0.261 400 M C 2.210 178.449 176.300 -0.102 0.000 1.066 400 M CA 1.773 57.019 55.300 -0.089 0.000 1.107 400 M CB -1.118 31.494 32.600 0.019 0.000 1.356 400 M HN 0.396 nan 8.290 nan 0.000 0.406 401 E N -0.135 120.075 120.200 0.016 0.000 2.208 401 E HA -0.105 4.245 4.350 -0.000 0.000 0.193 401 E C 2.027 178.613 176.600 -0.024 0.000 0.988 401 E CA 0.968 57.391 56.400 0.038 0.000 0.828 401 E CB -0.098 29.665 29.700 0.105 0.000 0.763 401 E HN 0.345 nan 8.360 nan 0.000 0.478 402 R N -0.411 120.067 120.500 -0.037 0.000 2.193 402 R HA 0.057 4.397 4.340 -0.000 0.000 0.213 402 R C 2.229 178.483 176.300 -0.077 0.000 1.055 402 R CA 0.806 56.881 56.100 -0.043 0.000 0.995 402 R CB -0.057 30.223 30.300 -0.033 0.000 0.893 402 R HN 0.331 nan 8.270 nan 0.000 0.459 403 L N -0.744 120.402 121.223 -0.128 0.000 2.130 403 L HA 0.047 4.387 4.340 -0.000 0.000 0.200 403 L C 1.376 178.101 176.870 -0.241 0.000 1.075 403 L CA 0.618 55.339 54.840 -0.198 0.000 0.768 403 L CB -0.008 41.918 42.059 -0.221 0.000 0.933 403 L HN 0.138 nan 8.230 nan 0.000 0.451 404 M N 0.537 119.963 119.600 -0.290 0.000 2.700 404 M HA -0.124 4.356 4.480 -0.000 0.000 0.249 404 M C 1.329 177.559 176.300 -0.117 0.000 1.082 404 M CA 0.657 55.772 55.300 -0.309 0.000 1.077 404 M CB -1.679 30.494 32.600 -0.712 0.000 1.477 404 M HN 0.396 nan 8.290 nan 0.000 0.529 405 D N 1.627 121.983 120.400 -0.074 0.000 2.435 405 D HA -0.242 4.398 4.640 -0.000 0.000 0.206 405 D C 1.502 177.829 176.300 0.046 0.000 1.055 405 D CA 2.037 56.033 54.000 -0.006 0.000 0.908 405 D CB 0.274 41.063 40.800 -0.018 0.000 1.151 405 D HN 0.198 nan 8.370 nan 0.000 0.479 406 K N 0.420 120.854 120.400 0.057 0.000 2.009 406 K HA -0.069 4.251 4.320 -0.000 0.000 0.210 406 K C 2.371 179.059 176.600 0.147 0.000 1.049 406 K CA 0.953 57.305 56.287 0.109 0.000 0.929 406 K CB -0.737 31.831 32.500 0.113 0.000 0.714 406 K HN 0.362 nan 8.250 nan 0.000 0.440 407 I N 0.559 121.200 120.570 0.118 0.000 2.118 407 I HA -0.372 3.798 4.170 -0.000 0.000 0.241 407 I C 2.361 178.544 176.117 0.110 0.000 1.070 407 I CA 1.451 62.814 61.300 0.104 0.000 1.327 407 I CB -0.512 37.533 38.000 0.075 0.000 1.034 407 I HN 0.175 nan 8.210 nan 0.000 0.405 408 S N -0.039 115.728 115.700 0.113 0.000 2.413 408 S HA -0.268 4.202 4.470 -0.000 0.000 0.237 408 S C 1.818 176.529 174.600 0.185 0.000 1.044 408 S CA 1.839 60.127 58.200 0.147 0.000 1.024 408 S CB -0.377 62.918 63.200 0.159 0.000 0.829 408 S HN 0.430 nan 8.310 nan 0.000 0.475 409 F N 1.465 121.437 119.950 0.037 0.000 2.164 409 F HA 0.128 4.655 4.527 -0.000 0.000 0.287 409 F C 2.495 178.310 175.800 0.026 0.000 1.086 409 F CA 1.531 59.550 58.000 0.031 0.000 1.249 409 F CB -0.733 38.283 39.000 0.026 0.000 1.059 409 F HN 0.109 nan 8.300 nan 0.000 0.490 410 S N 0.838 116.567 115.700 0.048 0.000 2.447 410 S HA -0.056 4.414 4.470 -0.000 0.000 0.233 410 S C 2.258 176.820 174.600 -0.064 0.000 1.006 410 S CA 0.649 58.816 58.200 -0.055 0.000 0.957 410 S CB -0.809 62.425 63.200 0.056 0.000 0.773 410 S HN 0.497 nan 8.310 nan 0.000 0.507 411 A N 1.665 124.473 122.820 -0.019 0.000 2.009 411 A HA -0.219 4.101 4.320 -0.000 0.000 0.222 411 A C 2.291 179.851 177.584 -0.041 0.000 1.175 411 A CA 2.067 54.097 52.037 -0.011 0.000 0.651 411 A CB -1.150 17.863 19.000 0.022 0.000 0.815 411 A HN 0.469 nan 8.150 nan 0.000 0.459 412 S N 0.404 116.054 115.700 -0.085 0.000 2.354 412 S HA -0.151 4.319 4.470 -0.000 0.000 0.219 412 S C 0.856 175.412 174.600 -0.075 0.000 1.035 412 S CA 1.347 59.494 58.200 -0.087 0.000 1.037 412 S CB -0.507 62.612 63.200 -0.136 0.000 0.956 412 S HN 0.765 nan 8.310 nan 0.000 0.428 413 D N 0.826 121.169 120.400 -0.094 0.000 2.741 413 D HA 0.166 4.806 4.640 -0.000 0.000 0.233 413 D C 0.127 176.398 176.300 -0.048 0.000 1.160 413 D CA 0.010 53.970 54.000 -0.067 0.000 1.003 413 D CB 0.490 41.245 40.800 -0.075 0.000 1.064 413 D HN 0.379 nan 8.370 nan 0.000 0.503 414 M N 0.915 120.492 119.600 -0.037 0.000 3.430 414 M HA -0.017 4.463 4.480 -0.000 0.000 0.501 414 M C -0.549 175.738 176.300 -0.021 0.000 1.556 414 M CA -0.407 54.878 55.300 -0.026 0.000 0.751 414 M CB 0.469 33.057 32.600 -0.021 0.000 1.615 414 M HN -0.061 nan 8.290 nan 0.000 0.573 415 N N 0.983 119.669 118.700 -0.022 0.000 2.292 415 N HA 0.018 4.758 4.740 -0.000 0.000 0.242 415 N C 1.181 176.682 175.510 -0.016 0.000 1.243 415 N CA 2.779 55.818 53.050 -0.018 0.000 0.851 415 N CB 0.809 39.285 38.487 -0.018 0.000 1.093 415 N HN 0.640 nan 8.380 nan 0.000 0.450 416 G N 2.048 110.840 108.800 -0.013 0.000 2.507 416 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.240 416 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.240 416 G C 0.248 175.139 174.900 -0.015 0.000 1.119 416 G CA 0.667 45.759 45.100 -0.013 0.000 0.664 416 G HN 0.715 nan 8.290 nan 0.000 0.516 417 Q N 0.873 120.662 119.800 -0.018 0.000 2.584 417 Q HA 0.454 4.794 4.340 -0.000 0.000 0.235 417 Q C 0.443 176.429 176.000 -0.023 0.000 1.079 417 Q CA 1.136 56.926 55.803 -0.022 0.000 0.977 417 Q CB 0.399 29.122 28.738 -0.024 0.000 1.293 417 Q HN 0.749 nan 8.270 nan 0.000 0.553 418 T N -2.801 111.735 114.554 -0.029 0.000 3.011 418 T HA 0.483 4.833 4.350 -0.000 0.000 0.303 418 T C -0.663 174.010 174.700 -0.045 0.000 0.997 418 T CA -0.888 61.192 62.100 -0.033 0.000 1.007 418 T CB 0.816 69.666 68.868 -0.030 0.000 1.017 418 T HN 0.252 nan 8.240 nan 0.000 0.443 419 V N 4.272 124.155 119.914 -0.051 0.000 2.432 419 V HA 0.437 4.557 4.120 -0.000 0.000 0.275 419 V C 0.610 176.661 176.094 -0.072 0.000 1.043 419 V CA -0.849 61.418 62.300 -0.055 0.000 0.925 419 V CB 1.031 32.842 31.823 -0.019 0.000 0.985 419 V HN 0.996 nan 8.190 nan 0.000 0.466 420 N N 5.411 124.075 118.700 -0.061 0.000 2.699 420 N HA 0.332 5.072 4.740 -0.000 0.000 0.232 420 N C -0.589 174.926 175.510 0.008 0.000 1.027 420 N CA -0.440 52.580 53.050 -0.049 0.000 0.920 420 N CB 0.764 39.228 38.487 -0.038 0.000 1.148 420 N HN 0.658 nan 8.380 nan 0.000 0.509 421 I N 3.708 124.279 120.570 0.001 0.000 2.389 421 I HA 0.011 4.181 4.170 -0.000 0.000 0.295 421 I C 0.264 176.452 176.117 0.117 0.000 1.117 421 I CA -0.387 61.001 61.300 0.146 0.000 1.317 421 I CB -0.029 37.907 38.000 -0.105 0.000 1.431 421 I HN 0.498 nan 8.210 nan 0.000 0.521 422 D N 5.210 125.704 120.400 0.157 0.000 2.588 422 D HA 0.424 5.064 4.640 -0.000 0.000 0.268 422 D C 1.010 177.387 176.300 0.128 0.000 1.176 422 D CA -0.716 53.352 54.000 0.114 0.000 1.080 422 D CB 0.790 41.634 40.800 0.074 0.000 1.186 422 D HN 0.303 nan 8.370 nan 0.000 0.619 423 A N -0.229 122.646 122.820 0.092 0.000 1.933 423 A HA 0.038 4.358 4.320 -0.000 0.000 0.218 423 A C 2.130 179.768 177.584 0.090 0.000 1.175 423 A CA 2.595 54.680 52.037 0.080 0.000 0.628 423 A CB -1.405 17.630 19.000 0.058 0.000 0.814 423 A HN 0.667 nan 8.150 nan 0.000 0.444 424 A N -1.610 121.264 122.820 0.089 0.000 1.933 424 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 424 A C 2.132 179.807 177.584 0.151 0.000 1.175 424 A CA 1.444 53.533 52.037 0.086 0.000 0.628 424 A CB -0.786 18.245 19.000 0.052 0.000 0.814 424 A HN 0.731 nan 8.150 nan 0.000 0.444 425 Y N 0.281 120.583 120.300 0.003 0.000 2.070 425 Y HA -0.237 4.313 4.550 -0.000 0.000 0.279 425 Y C 2.480 178.383 175.900 0.005 0.000 1.134 425 Y CA 1.520 59.618 58.100 -0.003 0.000 1.113 425 Y CB -0.150 38.300 38.460 -0.017 0.000 0.981 425 Y HN 0.140 nan 8.280 nan 0.000 0.487 426 V N 0.848 120.824 119.914 0.104 0.000 2.252 426 V HA -0.435 3.685 4.120 -0.000 0.000 0.249 426 V C 2.707 178.816 176.094 0.024 0.000 1.056 426 V CA 2.029 64.314 62.300 -0.025 0.000 1.022 426 V CB -1.581 30.242 31.823 0.001 0.000 0.641 426 V HN 0.619 nan 8.190 nan 0.000 0.445 427 A N -0.233 122.622 122.820 0.058 0.000 1.948 427 A HA -0.347 3.973 4.320 -0.000 0.000 0.220 427 A C 2.201 179.819 177.584 0.056 0.000 1.177 427 A CA 2.305 54.372 52.037 0.051 0.000 0.636 427 A CB -0.678 18.354 19.000 0.053 0.000 0.815 427 A HN 0.729 nan 8.150 nan 0.000 0.449 428 D N -0.194 120.260 120.400 0.091 0.000 2.085 428 D HA -0.037 4.603 4.640 -0.000 0.000 0.199 428 D C 2.118 178.467 176.300 0.083 0.000 0.981 428 D CA 1.410 55.467 54.000 0.094 0.000 0.834 428 D CB -0.286 40.592 40.800 0.130 0.000 0.992 428 D HN 0.299 nan 8.370 nan 0.000 0.457 429 A N 0.966 123.846 122.820 0.101 0.000 2.084 429 A HA -0.120 4.200 4.320 -0.000 0.000 0.221 429 A C 2.551 180.129 177.584 -0.010 0.000 1.161 429 A CA 0.966 53.022 52.037 0.031 0.000 0.653 429 A CB -0.703 18.230 19.000 -0.112 0.000 0.802 429 A HN 0.433 nan 8.150 nan 0.000 0.457 430 L N -1.933 119.284 121.223 -0.009 0.000 2.418 430 L HA 0.175 4.515 4.340 -0.000 0.000 0.218 430 L C 1.861 178.733 176.870 0.003 0.000 1.125 430 L CA 0.354 55.187 54.840 -0.012 0.000 0.835 430 L CB -0.935 41.117 42.059 -0.011 0.000 0.953 430 L HN 0.644 nan 8.230 nan 0.000 0.454 431 G N 1.155 109.964 108.800 0.014 0.000 2.556 431 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.283 431 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.283 431 G C -0.112 174.797 174.900 0.015 0.000 1.177 431 G CA -0.050 45.059 45.100 0.015 0.000 0.978 431 G HN 0.395 nan 8.290 nan 0.000 0.554 432 E N -0.933 119.274 120.200 0.012 0.000 2.256 432 E HA 0.554 4.904 4.350 -0.000 0.000 0.268 432 E C -1.102 175.505 176.600 0.012 0.000 0.877 432 E CA -0.737 55.672 56.400 0.014 0.000 0.757 432 E CB 2.739 32.447 29.700 0.014 0.000 1.183 432 E HN 0.442 nan 8.360 nan 0.000 0.418 433 V N 3.224 123.147 119.914 0.015 0.000 2.409 433 V HA 0.127 4.247 4.120 -0.000 0.000 0.290 433 V C -0.064 176.039 176.094 0.015 0.000 1.017 433 V CA -1.067 61.240 62.300 0.013 0.000 0.841 433 V CB 1.467 33.297 31.823 0.011 0.000 1.003 433 V HN 0.573 nan 8.190 nan 0.000 0.426 434 V N 3.775 123.697 119.914 0.013 0.000 2.964 434 V HA -0.141 3.979 4.120 -0.000 0.000 0.286 434 V C 0.949 177.052 176.094 0.015 0.000 1.363 434 V CA 0.664 62.972 62.300 0.014 0.000 1.411 434 V CB -0.554 31.277 31.823 0.013 0.000 0.835 434 V HN 1.147 nan 8.190 nan 0.000 0.487 435 E N 3.601 123.811 120.200 0.017 0.000 2.989 435 E HA 0.279 4.629 4.350 -0.000 0.000 0.224 435 E C -0.091 176.521 176.600 0.020 0.000 1.175 435 E CA -0.928 55.482 56.400 0.017 0.000 1.300 435 E CB 0.017 29.729 29.700 0.019 0.000 1.422 435 E HN 0.724 nan 8.360 nan 0.000 0.439 436 N N 2.311 121.025 118.700 0.022 0.000 1.602 436 N HA -0.246 4.494 4.740 -0.000 0.000 0.427 436 N C -0.148 175.385 175.510 0.038 0.000 1.097 436 N CA 1.081 54.150 53.050 0.031 0.000 1.023 436 N CB 0.234 38.741 38.487 0.033 0.000 0.902 436 N HN 0.686 nan 8.380 nan 0.000 0.601 437 E N 0.812 121.041 120.200 0.047 0.000 2.723 437 E HA 0.043 4.393 4.350 -0.000 0.000 0.219 437 E C -0.029 176.623 176.600 0.087 0.000 1.060 437 E CA -0.313 56.115 56.400 0.047 0.000 1.291 437 E CB 0.081 29.794 29.700 0.020 0.000 1.265 437 E HN 0.335 nan 8.360 nan 0.000 0.438 438 D N 0.503 120.982 120.400 0.133 0.000 2.239 438 D HA -0.165 4.475 4.640 -0.000 0.000 0.202 438 D C 0.885 177.323 176.300 0.231 0.000 0.993 438 D CA 0.763 54.917 54.000 0.257 0.000 0.874 438 D CB 0.122 41.019 40.800 0.161 0.000 0.922 438 D HN 0.391 nan 8.370 nan 0.000 0.464 439 L N 0.715 122.003 121.223 0.108 0.000 2.496 439 L HA -0.223 4.117 4.340 -0.000 0.000 0.305 439 L C 1.725 178.598 176.870 0.005 0.000 1.305 439 L CA 0.098 54.971 54.840 0.055 0.000 0.830 439 L CB -0.098 41.978 42.059 0.028 0.000 1.067 439 L HN 0.065 nan 8.230 nan 0.000 0.569 440 S N -0.533 115.157 115.700 -0.016 0.000 4.137 440 S HA -0.375 4.095 4.470 -0.000 0.000 0.550 440 S C 1.492 175.997 174.600 -0.159 0.000 1.887 440 S CA 1.031 59.190 58.200 -0.069 0.000 4.230 440 S CB -0.790 62.361 63.200 -0.082 0.000 0.378 440 S HN 0.746 nan 8.310 nan 0.000 0.490 441 R N 0.574 120.893 120.500 -0.302 0.000 2.524 441 R HA -0.253 4.087 4.340 -0.000 0.000 0.171 441 R C 1.663 177.573 176.300 -0.651 0.000 0.762 441 R CA 2.955 58.682 56.100 -0.621 0.000 0.332 441 R CB -1.964 27.665 30.300 -1.120 0.000 0.656 441 R HN 0.692 nan 8.270 nan 0.000 0.256 442 F N -0.605 119.345 119.950 -0.000 0.000 2.731 442 F HA 0.381 4.908 4.527 0.000 0.000 0.298 442 F C 1.187 176.987 175.800 0.000 0.000 1.106 442 F CA -0.392 57.608 58.000 -0.000 0.000 1.329 442 F CB 0.164 39.164 39.000 -0.000 0.000 1.100 442 F HN -0.106 nan 8.300 nan 0.000 0.592 443 I N 1.342 121.985 120.570 0.121 0.000 2.566 443 I HA 0.386 4.556 4.170 -0.000 0.000 0.303 443 I C -0.249 175.890 176.117 0.037 0.000 0.983 443 I CA -0.915 60.434 61.300 0.082 0.000 1.235 443 I CB 1.912 39.955 38.000 0.071 0.000 1.386 443 I HN 0.002 nan 8.210 nan 0.000 0.494 444 L N 0.000 121.243 121.223 0.034 0.000 2.949 444 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 444 L CA 0.000 54.851 54.840 0.019 0.000 0.813 444 L CB 0.000 42.071 42.059 0.020 0.000 0.961 444 L HN 0.000 nan 8.230 nan 0.000 0.502