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 1i2b_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSRVMVIGGD GYCGWATALH LSKKNYEVCI VDNLVRRLFD HQLGLESLTP DATA SEQUENCE IASIHDRISR WKALTGKSIE LYVGDICDFE FLAESFKSFE PDSVVHFGEQ DATA SEQUENCE RSAPYSMIDR SRAVYTQHNN VIGTLNVLFA IKEFGEECHL VKLGAMGEYG DATA SEQUENCE TPNIDIEEGY ITITHNGRTD TLPYPKQASS FYHLSKVHDS HNIAFTCKAW DATA SEQUENCE GIRATDLNQG VVYGVKTDET EMHEELRNRL DYDAVFGTAL NRFCVQAAVG DATA SEQUENCE HPLTVYGKGG QTRGYLDIRD TVQCVEIAIA NPAKAGEFRV FNQFTEQFSV DATA SEQUENCE NELASLVTKA GSKLGLDVKK MTVPNPRVEA EEHYYNAKHT KLMELGLEPH DATA SEQUENCE YLSDSLLDSL LNFAVQFKDR VDTKQIMPSV SWKKIGVKTK SMT 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.878 174.900 -0.036 0.000 0.946 1 G CA 0.000 45.054 45.100 -0.076 0.000 0.502 2 S N -0.703 114.975 115.700 -0.036 0.000 2.552 2 S HA 0.318 4.788 4.470 -0.000 0.000 0.289 2 S C 0.593 175.316 174.600 0.205 0.000 1.304 2 S CA -0.011 58.251 58.200 0.103 0.000 1.063 2 S CB 0.050 63.383 63.200 0.221 0.000 0.848 2 S HN 0.466 nan 8.310 nan 0.000 0.499 3 R N 2.869 123.440 120.500 0.118 0.000 2.265 3 R HA 0.517 4.857 4.340 -0.000 0.000 0.319 3 R C -1.168 175.294 176.300 0.271 0.000 1.006 3 R CA -0.640 55.527 56.100 0.111 0.000 0.880 3 R CB 1.197 31.332 30.300 -0.275 0.000 1.077 3 R HN 0.342 nan 8.270 nan 0.000 0.454 4 V N 4.424 124.581 119.914 0.404 0.000 2.487 4 V HA 0.331 4.451 4.120 -0.000 0.000 0.298 4 V C -0.159 176.029 176.094 0.158 0.000 1.028 4 V CA -0.795 61.645 62.300 0.233 0.000 0.860 4 V CB 1.758 33.600 31.823 0.033 0.000 0.991 4 V HN 0.763 nan 8.190 nan 0.000 0.427 5 M N 5.686 125.311 119.600 0.041 0.000 2.080 5 M HA 0.532 5.012 4.480 -0.000 0.000 0.350 5 M C -1.320 174.941 176.300 -0.065 0.000 1.173 5 M CA -0.378 54.813 55.300 -0.182 0.000 1.052 5 M CB 1.156 33.651 32.600 -0.175 0.000 1.577 5 M HN 0.463 nan 8.290 nan 0.000 0.455 6 V N 7.643 127.529 119.914 -0.046 0.000 2.288 6 V HA 0.307 4.427 4.120 -0.000 0.000 0.266 6 V C 0.212 176.388 176.094 0.136 0.000 1.048 6 V CA -0.454 61.901 62.300 0.092 0.000 0.842 6 V CB 0.191 32.077 31.823 0.104 0.000 1.064 6 V HN 0.786 nan 8.190 nan 0.000 0.472 7 I N 4.212 124.890 120.570 0.179 0.000 2.471 7 I HA 0.438 4.608 4.170 -0.000 0.000 0.286 7 I C 1.368 177.678 176.117 0.323 0.000 1.079 7 I CA 0.638 62.066 61.300 0.214 0.000 1.398 7 I CB 0.765 38.883 38.000 0.195 0.000 1.403 7 I HN 0.826 nan 8.210 nan 0.000 0.530 8 G N 4.323 113.263 108.800 0.233 0.000 2.132 8 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.234 8 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.234 8 G C 0.945 175.907 174.900 0.103 0.000 0.989 8 G CA 0.064 45.280 45.100 0.194 0.000 0.676 8 G HN 0.964 nan 8.290 nan 0.000 0.522 9 G N -0.116 108.746 108.800 0.104 0.000 2.586 9 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 9 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 9 G C 1.024 175.980 174.900 0.094 0.000 1.128 9 G CA 1.494 46.636 45.100 0.069 0.000 0.774 9 G HN 0.606 nan 8.290 nan 0.000 0.543 10 D N -0.390 120.018 120.400 0.013 0.000 2.350 10 D HA 0.183 4.823 4.640 -0.000 0.000 0.213 10 D C 1.705 177.957 176.300 -0.079 0.000 1.031 10 D CA 0.423 54.376 54.000 -0.078 0.000 0.861 10 D CB -0.017 40.698 40.800 -0.142 0.000 0.926 10 D HN 0.193 nan 8.370 nan 0.000 0.520 11 G N -0.893 107.880 108.800 -0.045 0.000 2.621 11 G HA2 0.029 3.989 3.960 -0.000 0.000 0.271 11 G HA3 0.029 3.989 3.960 -0.000 0.000 0.271 11 G C 0.458 175.364 174.900 0.010 0.000 1.236 11 G CA -0.321 44.754 45.100 -0.041 0.000 0.958 11 G HN 0.152 nan 8.290 nan 0.000 0.512 12 Y N -0.407 119.823 120.300 -0.117 0.000 2.030 12 Y HA -0.240 4.310 4.550 -0.000 0.000 0.274 12 Y C 2.800 178.603 175.900 -0.162 0.000 1.153 12 Y CA 2.006 60.047 58.100 -0.099 0.000 1.115 12 Y CB -0.715 37.698 38.460 -0.078 0.000 0.969 12 Y HN 0.319 nan 8.280 nan 0.000 0.488 13 C N 0.095 119.194 119.300 -0.335 0.000 2.457 13 C HA 0.040 4.499 4.460 -0.000 0.000 0.278 13 C C 2.996 177.429 174.990 -0.929 0.000 1.309 13 C CA 1.001 59.648 59.018 -0.619 0.000 1.735 13 C CB -1.660 25.828 27.740 -0.420 0.000 1.992 13 C HN 0.811 nan 8.230 nan 0.000 0.493 14 G N -0.646 107.516 108.800 -1.063 0.000 2.418 14 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.217 14 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.217 14 G C 1.612 176.299 174.900 -0.356 0.000 1.158 14 G CA 0.660 45.177 45.100 -0.973 0.000 0.771 14 G HN 0.729 nan 8.290 nan 0.000 0.545 15 W N 1.573 122.648 121.300 -0.375 0.000 2.355 15 W HA -0.053 4.607 4.660 -0.000 0.000 0.309 15 W C 2.581 178.924 176.519 -0.292 0.000 1.206 15 W CA 1.456 58.636 57.345 -0.276 0.000 1.284 15 W CB -0.124 29.211 29.460 -0.208 0.000 1.145 15 W HN 0.316 nan 8.180 nan 0.000 0.502 16 A N 0.637 123.204 122.820 -0.420 0.000 1.908 16 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 16 A C 1.881 179.195 177.584 -0.449 0.000 1.181 16 A CA 2.532 54.265 52.037 -0.508 0.000 0.627 16 A CB -1.315 17.446 19.000 -0.398 0.000 0.818 16 A HN 0.334 nan 8.150 nan 0.000 0.445 17 T N 0.116 114.448 114.554 -0.370 0.000 2.777 17 T HA 0.037 4.387 4.350 -0.000 0.000 0.266 17 T C 2.251 176.826 174.700 -0.209 0.000 1.040 17 T CA 1.451 63.431 62.100 -0.200 0.000 1.141 17 T CB -0.440 68.388 68.868 -0.066 0.000 0.868 17 T HN 0.599 nan 8.240 nan 0.000 0.444 18 A N 1.401 124.040 122.820 -0.301 0.000 1.883 18 A HA -0.025 4.295 4.320 -0.000 0.000 0.217 18 A C 2.313 179.599 177.584 -0.496 0.000 1.186 18 A CA 1.280 53.132 52.037 -0.308 0.000 0.624 18 A CB -0.904 17.942 19.000 -0.256 0.000 0.822 18 A HN 0.465 nan 8.150 nan 0.000 0.444 19 L N -1.704 119.011 121.223 -0.845 0.000 2.046 19 L HA -0.206 4.134 4.340 -0.000 0.000 0.208 19 L C 2.692 179.216 176.870 -0.578 0.000 1.077 19 L CA 1.861 56.039 54.840 -1.104 0.000 0.747 19 L CB -0.724 40.487 42.059 -1.415 0.000 0.896 19 L HN 0.642 nan 8.230 nan 0.000 0.432 20 H N 0.436 119.246 119.070 -0.432 0.000 2.321 20 H HA -0.151 4.405 4.556 -0.000 0.000 0.300 20 H C 2.169 177.455 175.328 -0.069 0.000 1.087 20 H CA 1.704 57.632 56.048 -0.200 0.000 1.319 20 H CB -0.100 29.558 29.762 -0.173 0.000 1.379 20 H HN 0.137 nan 8.280 nan 0.000 0.501 21 L N -0.858 120.266 121.223 -0.165 0.000 2.083 21 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 21 L C 2.771 179.686 176.870 0.075 0.000 1.083 21 L CA 1.426 56.209 54.840 -0.096 0.000 0.752 21 L CB -0.665 41.299 42.059 -0.159 0.000 0.899 21 L HN 0.313 nan 8.230 nan 0.000 0.433 22 S N -0.166 115.545 115.700 0.018 0.000 2.368 22 S HA -0.210 4.260 4.470 -0.000 0.000 0.225 22 S C 2.176 176.922 174.600 0.243 0.000 1.030 22 S CA 1.317 59.618 58.200 0.169 0.000 0.999 22 S CB -0.114 63.208 63.200 0.204 0.000 0.844 22 S HN 0.225 nan 8.310 nan 0.000 0.459 23 K N 0.949 121.487 120.400 0.231 0.000 2.097 23 K HA -0.033 4.287 4.320 -0.000 0.000 0.206 23 K C 1.158 177.799 176.600 0.069 0.000 1.049 23 K CA 1.050 57.481 56.287 0.239 0.000 0.933 23 K CB -0.218 32.428 32.500 0.243 0.000 0.717 23 K HN 0.196 nan 8.250 nan 0.000 0.442 24 K N 1.709 122.098 120.400 -0.018 0.000 2.569 24 K HA 0.009 4.329 4.320 -0.000 0.000 0.193 24 K C 0.022 176.608 176.600 -0.023 0.000 1.026 24 K CA 0.047 56.321 56.287 -0.022 0.000 1.093 24 K CB -0.408 32.076 32.500 -0.026 0.000 0.849 24 K HN 0.235 nan 8.250 nan 0.000 0.509 25 N N -0.216 118.497 118.700 0.022 0.000 2.829 25 N HA -0.210 4.530 4.740 -0.000 0.000 0.250 25 N C -0.784 174.680 175.510 -0.077 0.000 1.090 25 N CA 0.708 53.739 53.050 -0.031 0.000 0.781 25 N CB -1.752 36.680 38.487 -0.092 0.000 1.124 25 N HN 0.268 nan 8.380 nan 0.000 0.559 26 Y N 0.931 121.245 120.300 0.023 0.000 2.316 26 Y HA 0.342 4.892 4.550 -0.000 0.000 0.324 26 Y C 1.198 177.145 175.900 0.078 0.000 1.267 26 Y CA -0.463 57.663 58.100 0.043 0.000 1.311 26 Y CB 0.717 39.203 38.460 0.043 0.000 1.267 26 Y HN -0.034 nan 8.280 nan 0.000 0.516 27 E N 1.261 121.615 120.200 0.256 0.000 2.229 27 E HA 0.489 4.839 4.350 -0.000 0.000 0.283 27 E C -1.659 175.180 176.600 0.398 0.000 1.030 27 E CA -0.237 56.310 56.400 0.246 0.000 0.836 27 E CB 0.564 30.346 29.700 0.136 0.000 1.068 27 E HN 0.388 nan 8.360 nan 0.000 0.401 28 V N 4.713 124.827 119.914 0.334 0.000 2.769 28 V HA 0.529 4.649 4.120 -0.000 0.000 0.312 28 V C -0.273 175.843 176.094 0.037 0.000 1.061 28 V CA -0.907 61.519 62.300 0.211 0.000 0.931 28 V CB 1.371 33.244 31.823 0.084 0.000 1.010 28 V HN 1.015 nan 8.190 nan 0.000 0.433 29 C N 3.565 122.674 119.300 -0.318 0.000 2.889 29 C HA 0.855 5.315 4.460 -0.000 0.000 0.307 29 C C -0.811 174.053 174.990 -0.210 0.000 1.251 29 C CA -0.829 57.960 59.018 -0.381 0.000 1.593 29 C CB 0.908 28.131 27.740 -0.861 0.000 2.104 29 C HN 0.797 nan 8.230 nan 0.000 0.476 30 I N 2.252 122.781 120.570 -0.069 0.000 2.433 30 I HA 0.550 4.720 4.170 -0.000 0.000 0.292 30 I C -0.707 175.463 176.117 0.090 0.000 1.001 30 I CA -0.595 60.712 61.300 0.011 0.000 1.119 30 I CB 2.070 40.092 38.000 0.036 0.000 1.289 30 I HN 0.583 nan 8.210 nan 0.000 0.438 31 V N 5.422 125.402 119.914 0.111 0.000 2.378 31 V HA 0.531 4.651 4.120 -0.000 0.000 0.288 31 V C -0.667 175.534 176.094 0.178 0.000 1.016 31 V CA -0.340 62.082 62.300 0.204 0.000 0.840 31 V CB 1.611 33.520 31.823 0.144 0.000 0.994 31 V HN 0.677 nan 8.190 nan 0.000 0.431 32 D N 3.199 123.694 120.400 0.159 0.000 2.769 32 D HA 0.181 4.820 4.640 -0.000 0.000 0.219 32 D C -0.113 176.187 176.300 -0.000 0.000 1.245 32 D CA -0.348 53.695 54.000 0.073 0.000 0.801 32 D CB 2.205 43.021 40.800 0.026 0.000 1.598 32 D HN 0.508 nan 8.370 nan 0.000 0.485 33 N N 3.355 122.031 118.700 -0.039 0.000 2.280 33 N HA 0.046 4.785 4.740 -0.000 0.000 0.192 33 N C 1.069 176.513 175.510 -0.110 0.000 1.109 33 N CA 0.056 53.044 53.050 -0.103 0.000 0.855 33 N CB -0.183 38.239 38.487 -0.108 0.000 0.974 33 N HN 0.621 nan 8.380 nan 0.000 0.482 34 L N -0.827 120.330 121.223 -0.110 0.000 4.232 34 L HA -0.213 4.127 4.340 -0.000 0.000 0.415 34 L C 1.102 177.839 176.870 -0.223 0.000 1.168 34 L CA 0.270 55.022 54.840 -0.146 0.000 0.966 34 L CB -2.112 39.881 42.059 -0.110 0.000 2.052 34 L HN 0.079 nan 8.230 nan 0.000 0.887 35 V N 0.403 120.150 119.914 -0.280 0.000 2.626 35 V HA -0.240 3.880 4.120 -0.000 0.000 0.252 35 V C 2.606 178.172 176.094 -0.879 0.000 1.067 35 V CA 2.522 64.518 62.300 -0.507 0.000 1.081 35 V CB -0.129 31.419 31.823 -0.458 0.000 0.686 35 V HN 0.630 nan 8.190 nan 0.000 0.468 36 R N 0.668 120.799 120.500 -0.614 0.000 2.096 36 R HA -0.119 4.220 4.340 -0.000 0.000 0.235 36 R C 2.290 178.323 176.300 -0.446 0.000 1.127 36 R CA 1.851 57.616 56.100 -0.558 0.000 0.968 36 R CB -0.519 29.580 30.300 -0.334 0.000 0.861 36 R HN 0.509 nan 8.270 nan 0.000 0.440 37 R N -0.334 119.965 120.500 -0.336 0.000 2.115 37 R HA -0.070 4.270 4.340 -0.000 0.000 0.230 37 R C 2.092 178.291 176.300 -0.167 0.000 1.111 37 R CA 1.207 57.160 56.100 -0.245 0.000 0.976 37 R CB -0.510 29.693 30.300 -0.161 0.000 0.870 37 R HN 0.196 nan 8.270 nan 0.000 0.445 38 L N 0.328 121.443 121.223 -0.180 0.000 2.093 38 L HA -0.090 4.249 4.340 -0.000 0.000 0.208 38 L C 1.709 178.615 176.870 0.061 0.000 1.085 38 L CA 1.649 56.467 54.840 -0.036 0.000 0.755 38 L CB -0.419 41.559 42.059 -0.135 0.000 0.904 38 L HN -0.046 nan 8.230 nan 0.000 0.435 39 F N 0.226 120.130 119.950 -0.077 0.000 2.161 39 F HA -0.190 4.336 4.527 -0.000 0.000 0.300 39 F C 2.381 178.162 175.800 -0.033 0.000 1.089 39 F CA 1.115 59.093 58.000 -0.038 0.000 1.282 39 F CB -1.310 37.604 39.000 -0.142 0.000 1.010 39 F HN 0.202 nan 8.300 nan 0.000 0.485 40 D N -0.940 119.469 120.400 0.015 0.000 2.097 40 D HA -0.166 4.474 4.640 -0.000 0.000 0.195 40 D C 2.162 178.424 176.300 -0.063 0.000 0.989 40 D CA 1.593 55.532 54.000 -0.101 0.000 0.827 40 D CB -0.580 40.048 40.800 -0.287 0.000 0.966 40 D HN 0.372 nan 8.370 nan 0.000 0.456 41 H N 0.264 119.347 119.070 0.021 0.000 2.321 41 H HA -0.020 4.536 4.556 -0.000 0.000 0.300 41 H C 2.237 177.595 175.328 0.050 0.000 1.087 41 H CA 1.226 57.287 56.048 0.022 0.000 1.319 41 H CB 0.134 29.896 29.762 0.000 0.000 1.379 41 H HN 0.174 nan 8.280 nan 0.000 0.501 42 Q N 0.091 120.017 119.800 0.211 0.000 2.124 42 Q HA -0.090 4.250 4.340 -0.000 0.000 0.202 42 Q C 1.718 177.797 176.000 0.132 0.000 0.977 42 Q CA 1.020 56.922 55.803 0.164 0.000 0.850 42 Q CB 0.169 29.025 28.738 0.196 0.000 0.901 42 Q HN 0.500 nan 8.270 nan 0.000 0.429 43 L N -1.207 120.104 121.223 0.147 0.000 2.607 43 L HA 0.223 4.563 4.340 -0.000 0.000 0.228 43 L C 0.898 177.817 176.870 0.081 0.000 1.123 43 L CA 0.226 55.135 54.840 0.114 0.000 0.890 43 L CB 0.275 42.431 42.059 0.161 0.000 1.103 43 L HN 0.335 nan 8.230 nan 0.000 0.468 44 G N 1.170 110.014 108.800 0.075 0.000 2.182 44 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.248 44 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.248 44 G C -0.057 174.860 174.900 0.028 0.000 1.042 44 G CA -0.035 45.098 45.100 0.054 0.000 0.775 44 G HN 0.221 nan 8.290 nan 0.000 0.501 45 L N -1.024 120.200 121.223 0.003 0.000 2.358 45 L HA 0.942 5.281 4.340 -0.000 0.000 0.268 45 L C 0.369 177.181 176.870 -0.097 0.000 1.032 45 L CA -0.975 53.836 54.840 -0.048 0.000 0.805 45 L CB 1.970 44.011 42.059 -0.030 0.000 1.253 45 L HN 0.303 nan 8.230 nan 0.000 0.452 46 E N 0.093 120.216 120.200 -0.128 0.000 2.363 46 E HA 0.200 4.550 4.350 -0.000 0.000 0.281 46 E C -1.510 175.034 176.600 -0.093 0.000 0.953 46 E CA -0.450 55.892 56.400 -0.097 0.000 0.778 46 E CB 2.250 31.945 29.700 -0.008 0.000 1.220 46 E HN 0.522 nan 8.360 nan 0.000 0.431 47 S N 2.704 118.358 115.700 -0.076 0.000 2.579 47 S HA 0.023 4.493 4.470 -0.000 0.000 0.275 47 S C 1.210 175.886 174.600 0.127 0.000 1.345 47 S CA -0.266 57.918 58.200 -0.027 0.000 1.031 47 S CB 0.761 63.921 63.200 -0.066 0.000 0.892 47 S HN 0.585 nan 8.310 nan 0.000 0.529 48 L N 4.529 125.890 121.223 0.231 0.000 2.012 48 L HA 0.053 4.393 4.340 -0.000 0.000 0.210 48 L C 1.312 178.129 176.870 -0.089 0.000 1.073 48 L CA 2.344 57.291 54.840 0.178 0.000 0.748 48 L CB -1.132 41.015 42.059 0.148 0.000 0.891 48 L HN 0.895 nan 8.230 nan 0.000 0.431 49 T N -1.259 113.177 114.554 -0.197 0.000 2.867 49 T HA 0.525 4.875 4.350 -0.000 0.000 0.282 49 T C -2.599 171.998 174.700 -0.172 0.000 1.000 49 T CA -2.114 59.719 62.100 -0.446 0.000 1.042 49 T CB 1.055 69.635 68.868 -0.480 0.000 0.973 49 T HN 0.150 nan 8.240 nan 0.000 0.465 50 P HA 0.351 nan 4.420 nan 0.000 0.276 50 P C -0.379 176.903 177.300 -0.030 0.000 1.230 50 P CA -0.529 62.552 63.100 -0.032 0.000 0.776 50 P CB 0.594 32.310 31.700 0.026 0.000 0.888 51 I N -0.544 119.998 120.570 -0.045 0.000 2.797 51 I HA 0.812 4.982 4.170 -0.000 0.000 0.307 51 I C -0.256 175.820 176.117 -0.067 0.000 1.033 51 I CA -1.562 59.700 61.300 -0.064 0.000 1.071 51 I CB 2.204 40.133 38.000 -0.119 0.000 1.255 51 I HN 0.233 nan 8.210 nan 0.000 0.445 52 A N 2.938 125.710 122.820 -0.081 0.000 2.257 52 A HA 0.611 4.931 4.320 -0.000 0.000 0.289 52 A C 0.450 177.957 177.584 -0.129 0.000 1.095 52 A CA -0.127 51.869 52.037 -0.069 0.000 0.836 52 A CB 0.391 19.370 19.000 -0.035 0.000 1.111 52 A HN 0.973 nan 8.150 nan 0.000 0.497 53 S N -0.259 115.394 115.700 -0.078 0.000 2.589 53 S HA 0.160 4.630 4.470 -0.000 0.000 0.265 53 S C 1.033 175.551 174.600 -0.138 0.000 1.342 53 S CA 0.206 58.365 58.200 -0.067 0.000 1.005 53 S CB 0.297 63.509 63.200 0.020 0.000 0.909 53 S HN 0.987 nan 8.310 nan 0.000 0.555 54 I N 1.260 121.735 120.570 -0.158 0.000 2.361 54 I HA -0.108 4.062 4.170 -0.000 0.000 0.251 54 I C 1.935 177.902 176.117 -0.250 0.000 1.133 54 I CA 1.752 62.871 61.300 -0.303 0.000 1.413 54 I CB -0.806 37.008 38.000 -0.309 0.000 1.073 54 I HN 0.831 nan 8.210 nan 0.000 0.424 55 H N 0.080 119.086 119.070 -0.107 0.000 2.357 55 H HA -0.088 4.468 4.556 -0.000 0.000 0.301 55 H C 1.804 177.107 175.328 -0.041 0.000 1.082 55 H CA 1.748 57.761 56.048 -0.058 0.000 1.342 55 H CB -0.360 29.375 29.762 -0.046 0.000 1.389 55 H HN 0.313 nan 8.280 nan 0.000 0.511 56 D N 0.084 120.526 120.400 0.070 0.000 2.183 56 D HA -0.057 4.583 4.640 -0.000 0.000 0.203 56 D C 2.108 178.419 176.300 0.019 0.000 0.969 56 D CA 0.637 54.658 54.000 0.035 0.000 0.842 56 D CB -0.048 40.764 40.800 0.020 0.000 0.957 56 D HN 0.280 nan 8.370 nan 0.000 0.484 57 R N 0.172 120.635 120.500 -0.062 0.000 2.070 57 R HA -0.018 4.322 4.340 -0.000 0.000 0.233 57 R C 2.478 178.893 176.300 0.191 0.000 1.137 57 R CA 0.817 56.877 56.100 -0.066 0.000 0.945 57 R CB -0.253 29.665 30.300 -0.637 0.000 0.845 57 R HN 0.213 nan 8.270 nan 0.000 0.430 58 I N -0.043 120.605 120.570 0.130 0.000 2.315 58 I HA -0.260 3.910 4.170 -0.000 0.000 0.248 58 I C 2.574 178.819 176.117 0.213 0.000 1.117 58 I CA 1.010 62.451 61.300 0.234 0.000 1.404 58 I CB -0.250 37.814 38.000 0.106 0.000 1.071 58 I HN 0.193 nan 8.210 nan 0.000 0.419 59 S N 0.701 116.479 115.700 0.129 0.000 2.368 59 S HA -0.228 4.242 4.470 -0.000 0.000 0.224 59 S C 2.200 176.853 174.600 0.088 0.000 1.029 59 S CA 1.457 59.713 58.200 0.094 0.000 0.988 59 S CB -0.144 63.092 63.200 0.061 0.000 0.838 59 S HN 0.257 nan 8.310 nan 0.000 0.462 60 R N 0.702 121.259 120.500 0.096 0.000 2.075 60 R HA -0.021 4.319 4.340 -0.000 0.000 0.232 60 R C 2.165 178.549 176.300 0.139 0.000 1.126 60 R CA 1.877 57.998 56.100 0.036 0.000 0.963 60 R CB -1.180 29.108 30.300 -0.020 0.000 0.858 60 R HN 0.743 nan 8.270 nan 0.000 0.435 61 W N 1.397 122.730 121.300 0.055 0.000 2.363 61 W HA -0.212 4.448 4.660 -0.000 0.000 0.296 61 W C 1.588 178.121 176.519 0.024 0.000 1.212 61 W CA 1.657 59.035 57.345 0.054 0.000 1.260 61 W CB -0.094 29.419 29.460 0.088 0.000 1.131 61 W HN 0.207 nan 8.180 nan 0.000 0.530 62 K N 0.502 120.959 120.400 0.095 0.000 2.097 62 K HA -0.140 4.180 4.320 -0.000 0.000 0.205 62 K C 2.216 178.760 176.600 -0.093 0.000 1.050 62 K CA 1.540 57.806 56.287 -0.035 0.000 0.938 62 K CB -0.378 32.147 32.500 0.043 0.000 0.718 62 K HN 0.046 nan 8.250 nan 0.000 0.442 63 A N 1.138 123.925 122.820 -0.055 0.000 1.930 63 A HA -0.095 4.225 4.320 -0.000 0.000 0.217 63 A C 2.058 179.580 177.584 -0.103 0.000 1.175 63 A CA 1.160 53.157 52.037 -0.066 0.000 0.627 63 A CB -0.443 18.527 19.000 -0.051 0.000 0.815 63 A HN 0.293 nan 8.150 nan 0.000 0.443 64 L N -0.804 120.333 121.223 -0.143 0.000 2.068 64 L HA -0.077 4.262 4.340 -0.000 0.000 0.204 64 L C 2.797 179.502 176.870 -0.275 0.000 1.076 64 L CA 1.799 56.536 54.840 -0.172 0.000 0.753 64 L CB -0.414 41.558 42.059 -0.144 0.000 0.910 64 L HN 0.622 nan 8.230 nan 0.000 0.439 65 T N -4.999 109.273 114.554 -0.471 0.000 2.990 65 T HA 0.280 4.630 4.350 -0.000 0.000 0.250 65 T C 1.457 175.959 174.700 -0.331 0.000 1.041 65 T CA 0.529 62.326 62.100 -0.506 0.000 1.010 65 T CB 0.950 69.249 68.868 -0.948 0.000 1.003 65 T HN 0.416 nan 8.240 nan 0.000 0.499 66 G N 1.644 110.284 108.800 -0.267 0.000 2.199 66 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.254 66 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.254 66 G C -0.028 174.801 174.900 -0.118 0.000 0.982 66 G CA 0.156 45.166 45.100 -0.150 0.000 0.632 66 G HN 0.677 nan 8.290 nan 0.000 0.529 67 K N 1.000 121.291 120.400 -0.183 0.000 2.205 67 K HA 0.551 4.870 4.320 -0.000 0.000 0.279 67 K C -0.240 176.415 176.600 0.092 0.000 1.027 67 K CA -0.094 56.173 56.287 -0.033 0.000 0.932 67 K CB 1.244 33.756 32.500 0.020 0.000 1.032 67 K HN 0.112 nan 8.250 nan 0.000 0.466 68 S N 2.956 118.731 115.700 0.125 0.000 2.438 68 S HA 0.365 4.835 4.470 -0.000 0.000 0.316 68 S C -0.062 174.642 174.600 0.174 0.000 1.084 68 S CA -0.705 57.581 58.200 0.143 0.000 1.107 68 S CB 0.360 63.611 63.200 0.086 0.000 0.981 68 S HN 0.389 nan 8.310 nan 0.000 0.466 69 I N 3.310 123.993 120.570 0.188 0.000 2.304 69 I HA 0.316 4.486 4.170 -0.000 0.000 0.291 69 I C 0.897 177.045 176.117 0.052 0.000 1.018 69 I CA -0.420 60.957 61.300 0.128 0.000 1.260 69 I CB 0.748 38.814 38.000 0.110 0.000 1.390 69 I HN 0.673 nan 8.210 nan 0.000 0.475 70 E N 6.744 126.957 120.200 0.022 0.000 2.398 70 E HA 0.356 4.706 4.350 -0.000 0.000 0.263 70 E C -1.024 175.453 176.600 -0.206 0.000 1.046 70 E CA -0.287 56.054 56.400 -0.099 0.000 0.908 70 E CB 1.286 30.958 29.700 -0.046 0.000 0.963 70 E HN 0.480 nan 8.360 nan 0.000 0.431 71 L N 1.640 122.654 121.223 -0.348 0.000 2.385 71 L HA 0.647 4.987 4.340 -0.000 0.000 0.273 71 L C -1.755 174.859 176.870 -0.427 0.000 0.990 71 L CA -0.789 53.881 54.840 -0.284 0.000 0.821 71 L CB 1.656 43.583 42.059 -0.219 0.000 1.279 71 L HN 0.610 nan 8.230 nan 0.000 0.412 72 Y N 4.368 124.688 120.300 0.033 0.000 2.332 72 Y HA 0.551 5.101 4.550 -0.000 0.000 0.326 72 Y C -0.397 175.666 175.900 0.272 0.000 0.978 72 Y CA -0.936 57.266 58.100 0.170 0.000 1.205 72 Y CB 1.965 40.487 38.460 0.103 0.000 1.131 72 Y HN 0.258 nan 8.280 nan 0.000 0.462 73 V N 3.840 123.924 119.914 0.285 0.000 2.348 73 V HA 0.879 4.999 4.120 -0.000 0.000 0.270 73 V C 0.342 176.248 176.094 -0.314 0.000 1.037 73 V CA -0.091 62.236 62.300 0.046 0.000 0.872 73 V CB 0.647 32.472 31.823 0.004 0.000 1.002 73 V HN 0.948 nan 8.190 nan 0.000 0.464 74 G N 3.402 111.795 108.800 -0.678 0.000 2.356 74 G HA2 0.382 4.342 3.960 -0.000 0.000 0.294 74 G HA3 0.382 4.342 3.960 -0.000 0.000 0.294 74 G C -2.071 172.351 174.900 -0.798 0.000 1.423 74 G CA -0.676 43.534 45.100 -1.482 0.000 0.806 74 G HN 0.478 nan 8.290 nan 0.000 0.527 75 D N 0.324 120.418 120.400 -0.510 0.000 2.280 75 D HA 0.270 4.910 4.640 -0.000 0.000 0.243 75 D C 1.944 178.335 176.300 0.152 0.000 1.129 75 D CA -0.735 53.221 54.000 -0.073 0.000 0.848 75 D CB 1.161 41.953 40.800 -0.013 0.000 1.107 75 D HN 0.513 nan 8.370 nan 0.000 0.471 76 I N 0.630 121.339 120.570 0.232 0.000 3.083 76 I HA -0.089 4.081 4.170 -0.000 0.000 0.273 76 I C 1.375 177.625 176.117 0.220 0.000 1.297 76 I CA 0.203 61.666 61.300 0.271 0.000 1.452 76 I CB -0.313 37.796 38.000 0.182 0.000 1.078 76 I HN 0.183 nan 8.210 nan 0.000 0.484 77 C N 1.258 120.667 119.300 0.182 0.000 2.500 77 C HA 0.035 4.495 4.460 -0.000 0.000 0.273 77 C C 1.167 176.279 174.990 0.204 0.000 1.428 77 C CA 0.254 59.370 59.018 0.162 0.000 1.766 77 C CB -1.542 26.283 27.740 0.141 0.000 1.817 77 C HN 0.550 nan 8.230 nan 0.000 0.543 78 D N -0.104 120.430 120.400 0.223 0.000 2.456 78 D HA 0.075 4.715 4.640 -0.000 0.000 0.219 78 D C 0.625 177.094 176.300 0.282 0.000 1.126 78 D CA -0.609 53.529 54.000 0.230 0.000 0.890 78 D CB -0.135 40.778 40.800 0.188 0.000 1.025 78 D HN 0.387 nan 8.370 nan 0.000 0.511 79 F N 2.721 122.745 119.950 0.123 0.000 2.202 79 F HA -0.209 4.318 4.527 -0.000 0.000 0.301 79 F C 2.208 178.069 175.800 0.102 0.000 1.082 79 F CA 1.680 59.742 58.000 0.103 0.000 1.313 79 F CB 0.310 39.344 39.000 0.058 0.000 1.024 79 F HN 0.416 nan 8.300 nan 0.000 0.495 80 E N 0.250 120.535 120.200 0.142 0.000 2.058 80 E HA -0.322 4.028 4.350 -0.000 0.000 0.194 80 E C 2.079 178.658 176.600 -0.035 0.000 0.997 80 E CA 1.688 58.116 56.400 0.048 0.000 0.801 80 E CB -1.116 28.652 29.700 0.113 0.000 0.746 80 E HN 0.587 nan 8.360 nan 0.000 0.450 81 F N 0.604 120.516 119.950 -0.064 0.000 2.113 81 F HA -0.008 4.519 4.527 -0.000 0.000 0.297 81 F C 2.107 177.822 175.800 -0.142 0.000 1.103 81 F CA 1.822 59.783 58.000 -0.066 0.000 1.248 81 F CB -0.697 38.298 39.000 -0.009 0.000 0.999 81 F HN 0.296 nan 8.300 nan 0.000 0.475 82 L N 1.066 122.054 121.223 -0.392 0.000 2.046 82 L HA -0.018 4.322 4.340 -0.000 0.000 0.208 82 L C 2.489 179.013 176.870 -0.576 0.000 1.077 82 L CA 2.105 56.634 54.840 -0.518 0.000 0.747 82 L CB -1.469 40.457 42.059 -0.222 0.000 0.896 82 L HN 0.209 nan 8.230 nan 0.000 0.432 83 A N -0.928 121.462 122.820 -0.717 0.000 1.877 83 A HA -0.204 4.116 4.320 -0.000 0.000 0.216 83 A C 2.197 179.400 177.584 -0.635 0.000 1.186 83 A CA 1.885 53.480 52.037 -0.738 0.000 0.620 83 A CB -0.917 17.661 19.000 -0.703 0.000 0.822 83 A HN 0.479 nan 8.150 nan 0.000 0.443 84 E N -0.101 119.808 120.200 -0.484 0.000 2.077 84 E HA -0.124 4.226 4.350 -0.000 0.000 0.193 84 E C 2.479 178.823 176.600 -0.427 0.000 0.989 84 E CA 1.274 57.453 56.400 -0.369 0.000 0.800 84 E CB -0.678 28.888 29.700 -0.223 0.000 0.746 84 E HN 0.786 nan 8.360 nan 0.000 0.452 85 S N -0.192 115.121 115.700 -0.646 0.000 2.368 85 S HA -0.047 4.423 4.470 -0.000 0.000 0.224 85 S C 1.641 175.850 174.600 -0.651 0.000 1.029 85 S CA 1.160 58.794 58.200 -0.944 0.000 0.988 85 S CB -0.404 62.060 63.200 -1.227 0.000 0.838 85 S HN 0.459 nan 8.310 nan 0.000 0.462 86 F N 2.219 121.841 119.950 -0.547 0.000 2.113 86 F HA -0.058 4.469 4.527 -0.000 0.000 0.297 86 F C 2.161 177.796 175.800 -0.276 0.000 1.103 86 F CA 1.328 59.136 58.000 -0.320 0.000 1.248 86 F CB -0.063 38.797 39.000 -0.234 0.000 0.999 86 F HN 0.031 nan 8.300 nan 0.000 0.475 87 K N -0.814 119.483 120.400 -0.172 0.000 2.148 87 K HA -0.143 4.177 4.320 -0.000 0.000 0.204 87 K C 2.372 178.898 176.600 -0.122 0.000 1.050 87 K CA 1.252 57.434 56.287 -0.176 0.000 0.942 87 K CB -0.311 31.986 32.500 -0.339 0.000 0.724 87 K HN 0.210 nan 8.250 nan 0.000 0.446 88 S N 0.312 115.930 115.700 -0.137 0.000 2.357 88 S HA -0.105 4.365 4.470 -0.000 0.000 0.221 88 S C 1.703 176.334 174.600 0.050 0.000 1.031 88 S CA 0.761 58.949 58.200 -0.019 0.000 0.982 88 S CB -0.158 63.078 63.200 0.061 0.000 0.853 88 S HN 0.331 nan 8.310 nan 0.000 0.458 89 F N 1.653 121.494 119.950 -0.183 0.000 2.387 89 F HA 0.321 4.848 4.527 -0.000 0.000 0.294 89 F C 0.546 176.234 175.800 -0.188 0.000 1.093 89 F CA 0.943 58.864 58.000 -0.132 0.000 1.420 89 F CB -0.030 38.861 39.000 -0.181 0.000 1.086 89 F HN 0.246 nan 8.300 nan 0.000 0.531 90 E N 1.282 121.306 120.200 -0.293 0.000 2.291 90 E HA -0.186 4.164 4.350 -0.000 0.000 0.181 90 E C -2.355 173.992 176.600 -0.423 0.000 1.480 90 E CA 0.060 56.253 56.400 -0.344 0.000 0.674 90 E CB -1.758 27.810 29.700 -0.221 0.000 1.108 90 E HN 0.274 nan 8.360 nan 0.000 0.357 91 P HA 0.030 nan 4.420 nan 0.000 0.275 91 P C -0.028 177.219 177.300 -0.089 0.000 1.228 91 P CA -0.021 62.990 63.100 -0.148 0.000 0.786 91 P CB 0.868 32.524 31.700 -0.073 0.000 0.927 92 D N -0.073 120.334 120.400 0.013 0.000 2.338 92 D HA 0.062 4.702 4.640 -0.000 0.000 0.208 92 D C 0.196 176.569 176.300 0.121 0.000 0.997 92 D CA 0.951 54.991 54.000 0.068 0.000 0.880 92 D CB 0.469 41.314 40.800 0.075 0.000 0.980 92 D HN 0.301 nan 8.370 nan 0.000 0.509 93 S N -0.322 115.444 115.700 0.110 0.000 2.546 93 S HA 0.528 4.998 4.470 -0.000 0.000 0.274 93 S C -0.690 173.939 174.600 0.048 0.000 1.121 93 S CA -0.692 57.562 58.200 0.089 0.000 0.887 93 S CB 3.140 66.380 63.200 0.066 0.000 1.094 93 S HN -0.200 nan 8.310 nan 0.000 0.474 94 V N 2.511 122.431 119.914 0.011 0.000 2.531 94 V HA 0.501 4.621 4.120 -0.000 0.000 0.301 94 V C -0.811 175.244 176.094 -0.064 0.000 1.034 94 V CA -0.622 61.681 62.300 0.005 0.000 0.865 94 V CB 1.852 33.719 31.823 0.074 0.000 0.995 94 V HN 0.707 nan 8.190 nan 0.000 0.424 95 V N 4.275 124.149 119.914 -0.066 0.000 2.347 95 V HA 0.354 4.474 4.120 -0.000 0.000 0.280 95 V C -0.372 175.656 176.094 -0.111 0.000 1.021 95 V CA -0.653 61.542 62.300 -0.174 0.000 0.847 95 V CB 1.229 32.943 31.823 -0.182 0.000 0.990 95 V HN 0.872 nan 8.190 nan 0.000 0.444 96 H N 4.874 123.774 119.070 -0.285 0.000 2.787 96 H HA 0.421 4.977 4.556 -0.000 0.000 0.275 96 H C -0.231 174.977 175.328 -0.199 0.000 1.183 96 H CA -1.267 54.691 56.048 -0.149 0.000 1.290 96 H CB 0.374 30.100 29.762 -0.061 0.000 1.438 96 H HN 0.554 nan 8.280 nan 0.000 0.487 97 F N 1.351 121.375 119.950 0.123 0.000 2.678 97 F HA 0.246 4.773 4.527 -0.000 0.000 0.305 97 F C 2.068 177.870 175.800 0.002 0.000 1.090 97 F CA 0.070 58.069 58.000 -0.001 0.000 1.272 97 F CB 0.858 39.876 39.000 0.030 0.000 1.060 97 F HN 0.643 nan 8.300 nan 0.000 0.576 98 G N 1.603 110.585 108.800 0.305 0.000 3.197 98 G HA2 0.252 4.212 3.960 -0.000 0.000 0.257 98 G HA3 0.252 4.212 3.960 -0.000 0.000 0.257 98 G C -0.123 174.893 174.900 0.194 0.000 0.835 98 G CA 0.078 45.352 45.100 0.290 0.000 2.001 98 G HN 0.287 nan 8.290 nan 0.000 0.625 99 E N -0.277 119.976 120.200 0.088 0.000 2.416 99 E HA 0.206 4.556 4.350 -0.000 0.000 0.273 99 E C -0.817 175.869 176.600 0.143 0.000 0.935 99 E CA -1.017 55.436 56.400 0.090 0.000 0.784 99 E CB 1.412 31.119 29.700 0.011 0.000 1.301 99 E HN 0.030 nan 8.360 nan 0.000 0.454 100 Q N 2.239 122.146 119.800 0.178 0.000 2.286 100 Q HA 0.035 4.375 4.340 -0.000 0.000 0.265 100 Q C 0.174 176.236 176.000 0.103 0.000 1.080 100 Q CA 0.374 56.313 55.803 0.227 0.000 0.906 100 Q CB 0.512 29.424 28.738 0.290 0.000 1.227 100 Q HN 0.560 nan 8.270 nan 0.000 0.409 101 R N 1.424 121.900 120.500 -0.040 0.000 2.362 101 R HA 0.223 4.563 4.340 -0.000 0.000 0.227 101 R C 0.381 176.108 176.300 -0.955 0.000 0.905 101 R CA -0.136 55.650 56.100 -0.523 0.000 1.067 101 R CB 0.306 30.480 30.300 -0.210 0.000 1.078 101 R HN 0.293 nan 8.270 nan 0.000 0.516 102 S N -0.227 115.161 115.700 -0.519 0.000 2.489 102 S HA 0.541 5.011 4.470 -0.000 0.000 0.277 102 S C 1.127 175.523 174.600 -0.341 0.000 1.230 102 S CA -0.161 57.723 58.200 -0.528 0.000 1.053 102 S CB 1.311 63.972 63.200 -0.898 0.000 0.955 102 S HN 0.419 nan 8.310 nan 0.000 0.488 103 A N 7.330 130.050 122.820 -0.167 0.000 1.873 103 A HA 0.161 4.481 4.320 -0.000 0.000 0.215 103 A C -0.667 176.934 177.584 0.028 0.000 1.186 103 A CA 1.005 53.130 52.037 0.147 0.000 0.616 103 A CB -1.724 17.572 19.000 0.493 0.000 0.823 103 A HN 0.696 nan 8.150 nan 0.000 0.442 104 P HA -0.181 nan 4.420 nan 0.000 0.215 104 P C 1.405 178.611 177.300 -0.156 0.000 1.153 104 P CA 1.201 64.318 63.100 0.028 0.000 0.853 104 P CB -0.183 31.575 31.700 0.097 0.000 0.788 105 Y N 1.016 121.115 120.300 -0.335 0.000 2.165 105 Y HA -0.234 4.315 4.550 -0.000 0.000 0.286 105 Y C 2.374 178.149 175.900 -0.208 0.000 1.155 105 Y CA 2.138 60.033 58.100 -0.342 0.000 1.164 105 Y CB -0.748 37.403 38.460 -0.514 0.000 0.978 105 Y HN 0.005 nan 8.280 nan 0.000 0.513 106 S N -1.038 114.667 115.700 0.008 0.000 2.507 106 S HA -0.101 4.369 4.470 -0.000 0.000 0.235 106 S C 1.379 175.955 174.600 -0.041 0.000 0.988 106 S CA 1.038 59.273 58.200 0.059 0.000 0.944 106 S CB -0.265 63.045 63.200 0.183 0.000 0.762 106 S HN 0.396 nan 8.310 nan 0.000 0.526 107 M N 0.369 119.817 119.600 -0.254 0.000 2.356 107 M HA 0.447 4.927 4.480 -0.000 0.000 0.262 107 M C 1.297 177.454 176.300 -0.239 0.000 1.097 107 M CA -0.259 54.840 55.300 -0.334 0.000 0.991 107 M CB -0.785 31.275 32.600 -0.901 0.000 1.450 107 M HN 0.307 nan 8.290 nan 0.000 0.495 108 I N 1.311 121.722 120.570 -0.264 0.000 2.142 108 I HA -0.250 3.919 4.170 -0.000 0.000 0.240 108 I C 0.442 176.455 176.117 -0.174 0.000 1.078 108 I CA 1.418 62.572 61.300 -0.242 0.000 1.343 108 I CB -0.049 37.721 38.000 -0.384 0.000 1.046 108 I HN 0.329 nan 8.210 nan 0.000 0.405 109 D N -2.933 117.360 120.400 -0.179 0.000 2.779 109 D HA 0.121 4.761 4.640 -0.000 0.000 0.331 109 D C 0.538 176.760 176.300 -0.130 0.000 1.331 109 D CA -0.779 53.146 54.000 -0.126 0.000 0.866 109 D CB 0.609 41.338 40.800 -0.118 0.000 1.409 109 D HN -0.217 nan 8.370 nan 0.000 0.486 110 R N -0.154 120.280 120.500 -0.111 0.000 2.083 110 R HA -0.155 4.185 4.340 -0.000 0.000 0.237 110 R C 1.787 178.014 176.300 -0.122 0.000 1.137 110 R CA 2.085 58.105 56.100 -0.134 0.000 0.951 110 R CB -0.488 29.753 30.300 -0.100 0.000 0.851 110 R HN 0.446 nan 8.270 nan 0.000 0.434 111 S N 0.079 115.727 115.700 -0.087 0.000 2.370 111 S HA -0.137 4.333 4.470 -0.000 0.000 0.226 111 S C 1.931 176.525 174.600 -0.010 0.000 1.033 111 S CA 1.291 59.464 58.200 -0.046 0.000 1.011 111 S CB -0.105 63.068 63.200 -0.045 0.000 0.852 111 S HN 0.427 nan 8.310 nan 0.000 0.457 112 R N 0.212 120.660 120.500 -0.086 0.000 2.153 112 R HA 0.164 4.504 4.340 -0.000 0.000 0.218 112 R C 2.556 178.877 176.300 0.035 0.000 1.072 112 R CA 0.922 56.983 56.100 -0.066 0.000 0.990 112 R CB -0.361 29.677 30.300 -0.437 0.000 0.889 112 R HN 0.485 nan 8.270 nan 0.000 0.452 113 A N 0.631 123.398 122.820 -0.089 0.000 1.897 113 A HA -0.062 4.258 4.320 -0.000 0.000 0.215 113 A C 2.258 179.761 177.584 -0.134 0.000 1.181 113 A CA 0.953 52.883 52.037 -0.179 0.000 0.620 113 A CB -0.344 18.296 19.000 -0.600 0.000 0.821 113 A HN 0.077 nan 8.150 nan 0.000 0.443 114 V N -1.199 118.653 119.914 -0.103 0.000 2.358 114 V HA -0.258 3.861 4.120 -0.000 0.000 0.246 114 V C 2.362 178.516 176.094 0.101 0.000 1.047 114 V CA 2.060 64.342 62.300 -0.029 0.000 1.035 114 V CB -0.959 30.844 31.823 -0.034 0.000 0.658 114 V HN 0.737 nan 8.190 nan 0.000 0.452 115 Y N 1.426 121.762 120.300 0.061 0.000 2.181 115 Y HA -0.274 4.276 4.550 -0.000 0.000 0.288 115 Y C 2.605 178.627 175.900 0.204 0.000 1.146 115 Y CA 2.352 60.547 58.100 0.158 0.000 1.164 115 Y CB -0.698 37.873 38.460 0.185 0.000 0.982 115 Y HN 0.225 nan 8.280 nan 0.000 0.515 116 T N 0.989 115.633 114.554 0.151 0.000 2.652 116 T HA -0.233 4.117 4.350 -0.000 0.000 0.267 116 T C 1.747 176.454 174.700 0.011 0.000 1.039 116 T CA 1.971 64.123 62.100 0.086 0.000 1.153 116 T CB -0.260 68.746 68.868 0.231 0.000 0.863 116 T HN 0.491 nan 8.240 nan 0.000 0.428 117 Q N -0.345 119.486 119.800 0.053 0.000 2.079 117 Q HA -0.128 4.211 4.340 -0.000 0.000 0.200 117 Q C 2.236 178.265 176.000 0.047 0.000 0.974 117 Q CA 1.490 57.337 55.803 0.074 0.000 0.840 117 Q CB -0.284 28.519 28.738 0.108 0.000 0.898 117 Q HN 0.686 nan 8.270 nan 0.000 0.430 118 H N 1.300 120.346 119.070 -0.040 0.000 2.293 118 H HA -0.125 4.431 4.556 -0.000 0.000 0.300 118 H C 1.931 177.218 175.328 -0.067 0.000 1.082 118 H CA 2.112 58.138 56.048 -0.036 0.000 1.308 118 H CB -0.176 29.571 29.762 -0.026 0.000 1.375 118 H HN 0.203 nan 8.280 nan 0.000 0.495 119 N N -0.310 118.260 118.700 -0.218 0.000 2.036 119 N HA -0.194 4.545 4.740 -0.000 0.000 0.195 119 N C 1.540 176.967 175.510 -0.138 0.000 1.037 119 N CA 2.012 54.901 53.050 -0.268 0.000 0.855 119 N CB -0.160 37.979 38.487 -0.580 0.000 1.033 119 N HN 0.357 nan 8.380 nan 0.000 0.423 120 N N -0.382 118.267 118.700 -0.085 0.000 2.080 120 N HA -0.076 4.664 4.740 -0.000 0.000 0.189 120 N C 1.767 177.296 175.510 0.033 0.000 1.036 120 N CA 1.194 54.250 53.050 0.011 0.000 0.846 120 N CB -0.693 37.811 38.487 0.029 0.000 1.015 120 N HN 0.095 nan 8.380 nan 0.000 0.423 121 V N 1.602 121.521 119.914 0.009 0.000 2.307 121 V HA -0.134 3.986 4.120 -0.000 0.000 0.245 121 V C 2.175 178.272 176.094 0.004 0.000 1.045 121 V CA 1.080 63.402 62.300 0.037 0.000 1.024 121 V CB -0.374 31.487 31.823 0.063 0.000 0.651 121 V HN 0.202 nan 8.190 nan 0.000 0.449 122 I N 1.226 121.726 120.570 -0.116 0.000 2.315 122 I HA -0.098 4.072 4.170 -0.000 0.000 0.248 122 I C 2.634 178.740 176.117 -0.018 0.000 1.117 122 I CA 1.830 63.054 61.300 -0.127 0.000 1.404 122 I CB -1.974 35.791 38.000 -0.392 0.000 1.071 122 I HN 0.368 nan 8.210 nan 0.000 0.419 123 G N 0.404 109.201 108.800 -0.005 0.000 2.440 123 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.218 123 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.218 123 G C 1.676 176.658 174.900 0.137 0.000 1.154 123 G CA 1.421 46.578 45.100 0.095 0.000 0.767 123 G HN 0.328 nan 8.290 nan 0.000 0.552 124 T N 1.249 115.916 114.554 0.189 0.000 2.821 124 T HA 0.011 4.361 4.350 -0.000 0.000 0.267 124 T C 2.419 177.220 174.700 0.168 0.000 1.046 124 T CA 0.704 62.926 62.100 0.205 0.000 1.139 124 T CB -0.155 68.853 68.868 0.234 0.000 0.871 124 T HN 0.137 nan 8.240 nan 0.000 0.454 125 L N 1.058 122.384 121.223 0.172 0.000 2.046 125 L HA -0.124 4.216 4.340 -0.000 0.000 0.208 125 L C 2.560 179.653 176.870 0.371 0.000 1.077 125 L CA 1.005 55.999 54.840 0.258 0.000 0.747 125 L CB -0.571 41.624 42.059 0.228 0.000 0.896 125 L HN 0.193 nan 8.230 nan 0.000 0.432 126 N N -0.335 118.530 118.700 0.274 0.000 2.166 126 N HA -0.150 4.589 4.740 -0.000 0.000 0.186 126 N C 1.837 177.587 175.510 0.400 0.000 1.019 126 N CA 1.122 54.396 53.050 0.374 0.000 0.856 126 N CB -0.466 38.252 38.487 0.385 0.000 0.993 126 N HN 0.085 nan 8.380 nan 0.000 0.426 127 V N 1.408 121.454 119.914 0.219 0.000 2.343 127 V HA -0.176 3.944 4.120 -0.000 0.000 0.247 127 V C 2.329 178.520 176.094 0.162 0.000 1.051 127 V CA 1.197 63.576 62.300 0.130 0.000 1.036 127 V CB -0.512 31.290 31.823 -0.034 0.000 0.654 127 V HN 0.246 nan 8.190 nan 0.000 0.451 128 L N -1.533 119.806 121.223 0.192 0.000 2.046 128 L HA -0.171 4.169 4.340 -0.000 0.000 0.208 128 L C 2.387 179.360 176.870 0.172 0.000 1.077 128 L CA 1.724 56.669 54.840 0.175 0.000 0.747 128 L CB -0.584 41.556 42.059 0.134 0.000 0.896 128 L HN 0.242 nan 8.230 nan 0.000 0.432 129 F N -0.228 119.829 119.950 0.178 0.000 2.234 129 F HA -0.142 4.385 4.527 -0.000 0.000 0.299 129 F C 2.542 178.288 175.800 -0.090 0.000 1.087 129 F CA 1.067 59.069 58.000 0.004 0.000 1.340 129 F CB -0.484 38.458 39.000 -0.097 0.000 1.031 129 F HN -0.001 nan 8.300 nan 0.000 0.500 130 A N 0.285 123.246 122.820 0.236 0.000 1.898 130 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 130 A C 2.232 179.471 177.584 -0.575 0.000 1.181 130 A CA 1.460 53.458 52.037 -0.065 0.000 0.620 130 A CB -0.981 17.973 19.000 -0.078 0.000 0.819 130 A HN 0.365 nan 8.150 nan 0.000 0.442 131 I N -0.496 119.855 120.570 -0.364 0.000 2.179 131 I HA -0.275 3.895 4.170 -0.000 0.000 0.242 131 I C 2.598 178.585 176.117 -0.218 0.000 1.088 131 I CA 1.890 63.046 61.300 -0.239 0.000 1.357 131 I CB -0.261 37.766 38.000 0.044 0.000 1.051 131 I HN 0.394 nan 8.210 nan 0.000 0.409 132 K N 0.686 120.937 120.400 -0.248 0.000 2.063 132 K HA -0.247 4.073 4.320 -0.000 0.000 0.208 132 K C 2.245 178.585 176.600 -0.434 0.000 1.048 132 K CA 2.049 58.111 56.287 -0.374 0.000 0.928 132 K CB -0.044 32.007 32.500 -0.749 0.000 0.713 132 K HN 0.140 nan 8.250 nan 0.000 0.442 133 E N -0.625 119.235 120.200 -0.568 0.000 2.122 133 E HA -0.066 4.284 4.350 -0.000 0.000 0.190 133 E C 1.417 177.586 176.600 -0.718 0.000 0.977 133 E CA 1.022 56.977 56.400 -0.741 0.000 0.820 133 E CB -0.178 28.883 29.700 -1.065 0.000 0.770 133 E HN 0.506 nan 8.360 nan 0.000 0.462 134 F N -0.989 118.831 119.950 -0.217 0.000 2.717 134 F HA 0.536 5.063 4.527 -0.000 0.000 0.297 134 F C 1.437 177.300 175.800 0.105 0.000 1.113 134 F CA 0.248 58.190 58.000 -0.097 0.000 1.319 134 F CB 1.373 40.286 39.000 -0.145 0.000 1.097 134 F HN 0.242 nan 8.300 nan 0.000 0.595 135 G N 0.797 109.707 108.800 0.182 0.000 4.132 135 G HA2 0.157 4.117 3.960 -0.000 0.000 0.269 135 G HA3 0.157 4.117 3.960 -0.000 0.000 0.269 135 G C 0.566 175.568 174.900 0.169 0.000 2.594 135 G CA -0.361 44.920 45.100 0.303 0.000 0.600 135 G HN 0.291 nan 8.290 nan 0.000 0.341 136 E N -0.014 120.217 120.200 0.052 0.000 2.219 136 E HA -0.206 4.144 4.350 -0.000 0.000 0.198 136 E C 1.167 177.808 176.600 0.069 0.000 0.998 136 E CA 1.329 57.742 56.400 0.021 0.000 0.818 136 E CB 0.102 29.783 29.700 -0.032 0.000 0.741 136 E HN 0.574 nan 8.360 nan 0.000 0.477 137 E N 0.163 120.416 120.200 0.089 0.000 2.489 137 E HA 0.038 4.388 4.350 -0.000 0.000 0.193 137 E C 0.169 176.846 176.600 0.129 0.000 1.057 137 E CA -0.234 56.219 56.400 0.089 0.000 0.866 137 E CB 0.241 29.982 29.700 0.068 0.000 0.916 137 E HN 0.219 nan 8.360 nan 0.000 0.500 138 C N 2.262 121.669 119.300 0.179 0.000 2.633 138 C HA -0.030 4.430 4.460 -0.000 0.000 0.415 138 C C 0.602 175.733 174.990 0.235 0.000 1.393 138 C CA -0.257 58.894 59.018 0.221 0.000 1.700 138 C CB -1.039 26.902 27.740 0.336 0.000 2.541 138 C HN 0.397 nan 8.230 nan 0.000 0.603 139 H N 5.483 124.612 119.070 0.099 0.000 2.742 139 H HA 0.401 4.957 4.556 -0.000 0.000 0.302 139 H C -0.442 174.930 175.328 0.073 0.000 1.069 139 H CA -0.791 55.302 56.048 0.075 0.000 1.446 139 H CB 0.802 30.597 29.762 0.056 0.000 1.462 139 H HN 0.712 nan 8.280 nan 0.000 0.499 140 L N 6.931 128.165 121.223 0.019 0.000 2.260 140 L HA 0.206 4.546 4.340 -0.000 0.000 0.289 140 L C -1.226 175.452 176.870 -0.320 0.000 1.057 140 L CA -0.370 54.414 54.840 -0.093 0.000 0.811 140 L CB 0.901 42.991 42.059 0.052 0.000 1.184 140 L HN 0.406 nan 8.230 nan 0.000 0.429 141 V N 5.452 125.148 119.914 -0.362 0.000 2.294 141 V HA 0.403 4.523 4.120 -0.000 0.000 0.272 141 V C 0.037 175.990 176.094 -0.234 0.000 1.027 141 V CA -0.697 61.386 62.300 -0.362 0.000 0.823 141 V CB 0.843 32.444 31.823 -0.369 0.000 1.030 141 V HN 0.737 nan 8.190 nan 0.000 0.457 142 K N 5.202 125.504 120.400 -0.164 0.000 2.156 142 K HA 0.466 4.786 4.320 -0.000 0.000 0.271 142 K C -0.848 175.652 176.600 -0.166 0.000 0.995 142 K CA -0.483 55.738 56.287 -0.111 0.000 0.890 142 K CB 1.087 33.590 32.500 0.005 0.000 1.073 142 K HN 0.384 nan 8.250 nan 0.000 0.454 143 L N 4.843 125.940 121.223 -0.210 0.000 2.261 143 L HA 0.361 4.701 4.340 -0.000 0.000 0.289 143 L C 0.858 177.680 176.870 -0.081 0.000 1.059 143 L CA 0.333 55.080 54.840 -0.154 0.000 0.816 143 L CB 0.193 42.160 42.059 -0.154 0.000 1.191 143 L HN 0.989 nan 8.230 nan 0.000 0.431 144 G N 3.178 111.944 108.800 -0.057 0.000 3.329 144 G HA2 0.711 4.671 3.960 -0.000 0.000 0.180 144 G HA3 0.711 4.671 3.960 -0.000 0.000 0.180 144 G C -0.818 174.069 174.900 -0.022 0.000 1.640 144 G CA 0.334 45.397 45.100 -0.060 0.000 1.018 144 G HN 0.741 nan 8.290 nan 0.000 0.581 145 A N -2.341 120.453 122.820 -0.044 0.000 2.573 145 A HA 0.493 4.813 4.320 -0.000 0.000 0.299 145 A C 0.471 178.047 177.584 -0.013 0.000 1.060 145 A CA -0.409 51.644 52.037 0.028 0.000 0.736 145 A CB 0.914 19.956 19.000 0.071 0.000 1.280 145 A HN 0.313 nan 8.150 nan 0.000 0.401 146 M N 1.452 121.103 119.600 0.085 0.000 2.279 146 M HA -0.074 4.406 4.480 -0.000 0.000 0.264 146 M C 2.043 178.402 176.300 0.098 0.000 1.062 146 M CA 2.039 57.430 55.300 0.152 0.000 1.099 146 M CB -1.159 31.539 32.600 0.163 0.000 1.394 146 M HN 1.082 nan 8.290 nan 0.000 0.426 147 G N -0.220 108.628 108.800 0.079 0.000 2.498 147 G HA2 -0.190 3.769 3.960 -0.000 0.000 0.219 147 G HA3 -0.190 3.769 3.960 -0.000 0.000 0.219 147 G C 1.460 176.305 174.900 -0.090 0.000 1.119 147 G CA 0.393 45.475 45.100 -0.030 0.000 0.766 147 G HN 0.518 nan 8.290 nan 0.000 0.552 148 E N -0.458 119.640 120.200 -0.169 0.000 2.153 148 E HA -0.150 4.200 4.350 -0.000 0.000 0.194 148 E C 1.793 178.264 176.600 -0.215 0.000 0.988 148 E CA 0.904 57.137 56.400 -0.277 0.000 0.811 148 E CB -0.199 29.215 29.700 -0.476 0.000 0.746 148 E HN 0.757 nan 8.360 nan 0.000 0.466 149 Y N 0.180 120.472 120.300 -0.013 0.000 2.457 149 Y HA 0.045 4.595 4.550 -0.000 0.000 0.292 149 Y C 1.647 177.577 175.900 0.050 0.000 1.125 149 Y CA 0.127 58.236 58.100 0.015 0.000 1.254 149 Y CB -0.006 38.386 38.460 -0.114 0.000 1.012 149 Y HN 0.079 nan 8.280 nan 0.000 0.555 150 G N 0.667 109.548 108.800 0.135 0.000 2.562 150 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.250 150 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.250 150 G C 0.003 174.969 174.900 0.110 0.000 1.269 150 G CA 0.106 45.240 45.100 0.058 0.000 0.919 150 G HN 0.499 nan 8.290 nan 0.000 0.574 151 T N -0.485 114.094 114.554 0.041 0.000 3.401 151 T HA 0.648 4.998 4.350 -0.000 0.000 0.341 151 T C -1.661 173.120 174.700 0.135 0.000 1.674 151 T CA -0.092 62.041 62.100 0.055 0.000 1.600 151 T CB 1.592 70.237 68.868 -0.371 0.000 0.974 151 T HN 0.756 nan 8.240 nan 0.000 0.672 152 P HA 0.274 nan 4.420 nan 0.000 0.273 152 P C 0.195 177.630 177.300 0.226 0.000 1.250 152 P CA -0.382 62.828 63.100 0.185 0.000 0.793 152 P CB 0.907 32.738 31.700 0.219 0.000 1.011 153 N N -0.512 118.271 118.700 0.138 0.000 2.434 153 N HA 0.065 4.805 4.740 -0.000 0.000 0.196 153 N C 0.360 175.821 175.510 -0.081 0.000 1.183 153 N CA -0.144 52.941 53.050 0.059 0.000 0.849 153 N CB -0.684 37.797 38.487 -0.010 0.000 0.992 153 N HN 0.403 nan 8.380 nan 0.000 0.460 154 I N -4.300 116.321 120.570 0.086 0.000 3.108 154 I HA 0.530 4.700 4.170 -0.000 0.000 0.312 154 I C -0.707 175.579 176.117 0.281 0.000 1.095 154 I CA -1.254 60.092 61.300 0.077 0.000 1.000 154 I CB 1.163 39.202 38.000 0.064 0.000 1.229 154 I HN -0.313 nan 8.210 nan 0.000 0.454 155 D N 2.674 123.230 120.400 0.260 0.000 2.443 155 D HA 0.313 4.953 4.640 -0.000 0.000 0.239 155 D C -0.213 176.139 176.300 0.087 0.000 1.136 155 D CA 0.572 54.686 54.000 0.191 0.000 0.879 155 D CB 1.024 41.903 40.800 0.132 0.000 1.195 155 D HN 0.375 nan 8.370 nan 0.000 0.443 156 I N 2.971 123.433 120.570 -0.179 0.000 2.342 156 I HA 0.049 4.219 4.170 -0.000 0.000 0.291 156 I C 0.967 176.754 176.117 -0.550 0.000 1.010 156 I CA -0.499 60.437 61.300 -0.606 0.000 1.308 156 I CB 0.753 38.267 38.000 -0.810 0.000 1.400 156 I HN 0.084 nan 8.210 nan 0.000 0.488 157 E N 5.415 125.237 120.200 -0.631 0.000 2.302 157 E HA 0.256 4.606 4.350 -0.000 0.000 0.255 157 E C -0.449 175.948 176.600 -0.338 0.000 1.099 157 E CA -0.562 55.682 56.400 -0.260 0.000 0.929 157 E CB 0.747 30.488 29.700 0.068 0.000 1.203 157 E HN 0.436 nan 8.360 nan 0.000 0.459 158 E N 0.511 120.672 120.200 -0.064 0.000 1.892 158 E HA 0.259 4.609 4.350 -0.000 0.000 0.271 158 E C 0.549 177.209 176.600 0.099 0.000 1.146 158 E CA 0.107 56.531 56.400 0.041 0.000 1.096 158 E CB -0.329 29.439 29.700 0.114 0.000 1.155 158 E HN 0.804 nan 8.360 nan 0.000 0.458 159 G N 2.011 110.856 108.800 0.074 0.000 2.363 159 G HA2 -0.320 3.640 3.960 -0.000 0.000 0.238 159 G HA3 -0.320 3.640 3.960 -0.000 0.000 0.238 159 G C -0.184 174.519 174.900 -0.330 0.000 1.062 159 G CA 0.121 45.150 45.100 -0.118 0.000 0.629 159 G HN 0.448 nan 8.290 nan 0.000 0.514 160 Y N -0.390 120.051 120.300 0.234 0.000 2.545 160 Y HA 0.799 5.349 4.550 -0.000 0.000 0.348 160 Y C 0.080 176.115 175.900 0.225 0.000 1.002 160 Y CA -0.959 57.275 58.100 0.223 0.000 1.039 160 Y CB 2.006 40.557 38.460 0.153 0.000 1.271 160 Y HN 0.318 nan 8.280 nan 0.000 0.467 161 I N 1.050 121.821 120.570 0.335 0.000 2.607 161 I HA 0.409 4.579 4.170 -0.000 0.000 0.290 161 I C -1.177 175.018 176.117 0.130 0.000 1.129 161 I CA -0.343 61.079 61.300 0.204 0.000 1.042 161 I CB 1.686 39.742 38.000 0.093 0.000 1.242 161 I HN 0.623 nan 8.210 nan 0.000 0.421 162 T N 8.358 122.974 114.554 0.102 0.000 2.749 162 T HA 0.514 4.864 4.350 -0.000 0.000 0.295 162 T C -0.153 174.575 174.700 0.047 0.000 0.936 162 T CA -0.172 61.970 62.100 0.070 0.000 1.060 162 T CB 0.188 69.091 68.868 0.059 0.000 0.904 162 T HN 0.472 nan 8.240 nan 0.000 0.500 163 I N -0.085 120.509 120.570 0.039 0.000 2.785 163 I HA 0.713 4.883 4.170 -0.000 0.000 0.302 163 I C -0.620 175.527 176.117 0.051 0.000 1.069 163 I CA -0.852 60.467 61.300 0.031 0.000 1.045 163 I CB 2.535 40.536 38.000 0.002 0.000 1.236 163 I HN 0.266 nan 8.210 nan 0.000 0.429 164 T N 3.080 117.670 114.554 0.059 0.000 2.772 164 T HA 0.389 4.739 4.350 -0.000 0.000 0.288 164 T C -1.095 173.679 174.700 0.123 0.000 0.994 164 T CA -0.110 62.032 62.100 0.070 0.000 0.951 164 T CB 0.044 68.938 68.868 0.043 0.000 0.933 164 T HN 0.647 nan 8.240 nan 0.000 0.447 165 H N 3.522 122.593 119.070 0.000 0.000 2.609 165 H HA 0.383 4.939 4.556 -0.000 0.000 0.344 165 H C 0.159 175.486 175.328 -0.001 0.000 1.040 165 H CA -0.602 55.445 56.048 -0.002 0.000 1.216 165 H CB 0.491 30.252 29.762 -0.003 0.000 1.529 165 H HN 0.464 nan 8.280 nan 0.000 0.519 166 N N 3.774 122.251 118.700 -0.370 0.000 2.714 166 N HA -0.188 4.552 4.740 -0.000 0.000 0.252 166 N C 0.993 176.427 175.510 -0.127 0.000 1.014 166 N CA 1.688 54.561 53.050 -0.295 0.000 0.735 166 N CB -1.326 36.915 38.487 -0.411 0.000 0.924 166 N HN 1.149 nan 8.380 nan 0.000 0.540 167 G N -1.502 107.257 108.800 -0.068 0.000 2.184 167 G HA2 -0.363 3.597 3.960 -0.000 0.000 0.264 167 G HA3 -0.363 3.597 3.960 -0.000 0.000 0.264 167 G C 0.122 175.014 174.900 -0.013 0.000 0.975 167 G CA 0.704 45.785 45.100 -0.033 0.000 0.642 167 G HN 0.629 nan 8.290 nan 0.000 0.536 168 R N -0.370 120.129 120.500 -0.001 0.000 2.803 168 R HA 0.697 5.037 4.340 -0.000 0.000 0.276 168 R C -0.784 175.539 176.300 0.039 0.000 0.978 168 R CA -0.496 55.614 56.100 0.018 0.000 0.939 168 R CB 1.759 32.072 30.300 0.021 0.000 1.179 168 R HN 0.127 nan 8.270 nan 0.000 0.472 169 T N 0.406 114.980 114.554 0.034 0.000 2.887 169 T HA 0.448 4.798 4.350 -0.000 0.000 0.288 169 T C -1.177 173.546 174.700 0.039 0.000 1.021 169 T CA -0.613 61.511 62.100 0.039 0.000 1.000 169 T CB 1.712 70.598 68.868 0.030 0.000 1.034 169 T HN 0.488 nan 8.240 nan 0.000 0.467 170 D N 0.001 120.427 120.400 0.043 0.000 2.683 170 D HA 0.333 4.973 4.640 -0.000 0.000 0.246 170 D C -1.358 174.972 176.300 0.050 0.000 1.238 170 D CA -0.278 53.748 54.000 0.042 0.000 0.759 170 D CB 1.930 42.757 40.800 0.046 0.000 1.349 170 D HN 0.372 nan 8.370 nan 0.000 0.426 171 T N 2.100 116.686 114.554 0.053 0.000 2.756 171 T HA 0.620 4.969 4.350 -0.000 0.000 0.290 171 T C -0.131 174.643 174.700 0.124 0.000 0.985 171 T CA -0.413 61.735 62.100 0.080 0.000 0.955 171 T CB 0.276 69.170 68.868 0.043 0.000 0.930 171 T HN 0.161 nan 8.240 nan 0.000 0.451 172 L N 3.982 125.304 121.223 0.164 0.000 2.286 172 L HA 0.587 4.927 4.340 -0.000 0.000 0.265 172 L C -2.416 174.635 176.870 0.302 0.000 1.012 172 L CA -3.107 51.852 54.840 0.197 0.000 0.818 172 L CB 1.593 43.714 42.059 0.102 0.000 1.337 172 L HN 0.283 nan 8.230 nan 0.000 0.438 173 P HA -0.015 nan 4.420 nan 0.000 0.268 173 P C -1.179 176.231 177.300 0.183 0.000 1.204 173 P CA -0.010 63.219 63.100 0.215 0.000 0.768 173 P CB 0.185 32.014 31.700 0.215 0.000 0.842 174 Y N 5.592 125.936 120.300 0.073 0.000 2.526 174 Y HA 0.122 4.672 4.550 -0.000 0.000 0.330 174 Y C -1.833 174.150 175.900 0.138 0.000 1.156 174 Y CA -1.624 56.549 58.100 0.121 0.000 1.419 174 Y CB -0.333 38.232 38.460 0.176 0.000 1.250 174 Y HN 0.414 nan 8.280 nan 0.000 0.540 175 P HA -0.036 nan 4.420 nan 0.000 0.262 175 P C -1.158 176.310 177.300 0.279 0.000 1.182 175 P CA 0.388 63.540 63.100 0.087 0.000 0.761 175 P CB 0.442 32.100 31.700 -0.071 0.000 0.795 176 K N 3.382 123.900 120.400 0.197 0.000 2.159 176 K HA 0.348 4.668 4.320 -0.000 0.000 0.266 176 K C 0.017 176.683 176.600 0.110 0.000 0.975 176 K CA -0.342 56.034 56.287 0.149 0.000 0.865 176 K CB 1.567 34.110 32.500 0.071 0.000 1.087 176 K HN 0.440 nan 8.250 nan 0.000 0.446 177 Q N 1.080 120.930 119.800 0.083 0.000 3.429 177 Q HA 0.331 4.671 4.340 -0.000 0.000 0.237 177 Q C -0.931 175.068 176.000 -0.001 0.000 0.932 177 Q CA -0.456 55.377 55.803 0.051 0.000 0.731 177 Q CB 1.653 30.432 28.738 0.069 0.000 1.383 177 Q HN 0.688 nan 8.270 nan 0.000 0.446 178 A N 0.960 123.765 122.820 -0.025 0.000 2.407 178 A HA 0.385 4.705 4.320 -0.000 0.000 0.248 178 A C 0.842 178.391 177.584 -0.058 0.000 1.082 178 A CA -0.117 51.881 52.037 -0.064 0.000 0.785 178 A CB 0.431 19.393 19.000 -0.062 0.000 1.020 178 A HN 0.583 nan 8.150 nan 0.000 0.489 179 S N -0.068 115.585 115.700 -0.079 0.000 2.588 179 S HA 0.482 4.952 4.470 -0.000 0.000 0.245 179 S C 0.052 174.766 174.600 0.190 0.000 1.021 179 S CA 0.291 58.502 58.200 0.019 0.000 1.006 179 S CB -0.870 62.321 63.200 -0.015 0.000 0.830 179 S HN 1.883 nan 8.310 nan 0.000 0.468 180 S N -0.751 114.992 115.700 0.072 0.000 2.595 180 S HA 0.557 5.027 4.470 -0.000 0.000 0.270 180 S C -0.148 174.354 174.600 -0.164 0.000 1.145 180 S CA -0.908 57.260 58.200 -0.054 0.000 0.825 180 S CB -0.446 62.933 63.200 0.298 0.000 1.107 180 S HN 0.035 nan 8.310 nan 0.000 0.461 181 F N 0.425 120.338 119.950 -0.062 0.000 2.269 181 F HA 0.004 4.531 4.527 -0.000 0.000 0.301 181 F C 2.214 177.988 175.800 -0.044 0.000 1.082 181 F CA 1.545 59.516 58.000 -0.048 0.000 1.360 181 F CB -0.292 38.675 39.000 -0.054 0.000 1.041 181 F HN 0.811 nan 8.300 nan 0.000 0.512 182 Y N 0.492 120.832 120.300 0.067 0.000 2.133 182 Y HA -0.224 4.326 4.550 -0.000 0.000 0.287 182 Y C 2.351 178.188 175.900 -0.105 0.000 1.134 182 Y CA 1.786 59.866 58.100 -0.034 0.000 1.133 182 Y CB -1.196 37.197 38.460 -0.112 0.000 0.987 182 Y HN 0.033 nan 8.280 nan 0.000 0.502 183 H N 0.042 118.707 119.070 -0.674 0.000 2.422 183 H HA -0.128 4.428 4.556 -0.000 0.000 0.298 183 H C 2.213 177.239 175.328 -0.505 0.000 1.098 183 H CA 2.059 57.685 56.048 -0.702 0.000 1.315 183 H CB -0.298 29.304 29.762 -0.267 0.000 1.382 183 H HN 0.354 nan 8.280 nan 0.000 0.523 184 L N 0.009 121.077 121.223 -0.258 0.000 2.046 184 L HA -0.199 4.141 4.340 -0.000 0.000 0.208 184 L C 2.605 179.010 176.870 -0.774 0.000 1.077 184 L CA 1.392 56.007 54.840 -0.376 0.000 0.747 184 L CB -0.440 41.522 42.059 -0.162 0.000 0.896 184 L HN 0.402 nan 8.230 nan 0.000 0.432 185 S N -0.760 114.639 115.700 -0.501 0.000 2.399 185 S HA -0.174 4.296 4.470 -0.000 0.000 0.231 185 S C 2.010 176.422 174.600 -0.313 0.000 1.022 185 S CA 0.764 58.748 58.200 -0.360 0.000 0.983 185 S CB -0.211 62.927 63.200 -0.102 0.000 0.803 185 S HN 0.268 nan 8.310 nan 0.000 0.480 186 K N 1.106 121.272 120.400 -0.390 0.000 2.103 186 K HA 0.158 4.478 4.320 -0.000 0.000 0.204 186 K C 2.246 178.708 176.600 -0.229 0.000 1.052 186 K CA 0.987 57.106 56.287 -0.280 0.000 0.945 186 K CB -1.050 31.243 32.500 -0.345 0.000 0.722 186 K HN 0.385 nan 8.250 nan 0.000 0.443 187 V N 1.615 121.355 119.914 -0.290 0.000 2.295 187 V HA -0.251 3.869 4.120 -0.000 0.000 0.246 187 V C 2.260 178.331 176.094 -0.037 0.000 1.049 187 V CA 1.785 63.957 62.300 -0.213 0.000 1.024 187 V CB -0.651 31.084 31.823 -0.147 0.000 0.648 187 V HN 0.293 nan 8.190 nan 0.000 0.447 188 H N -0.041 119.032 119.070 0.005 0.000 2.321 188 H HA -0.130 4.426 4.556 -0.000 0.000 0.300 188 H C 2.227 177.570 175.328 0.025 0.000 1.087 188 H CA 1.622 57.706 56.048 0.060 0.000 1.319 188 H CB -0.719 29.064 29.762 0.035 0.000 1.379 188 H HN 0.417 nan 8.280 nan 0.000 0.501 189 D N 0.441 120.899 120.400 0.096 0.000 2.106 189 D HA -0.120 4.520 4.640 -0.000 0.000 0.191 189 D C 2.321 178.635 176.300 0.023 0.000 0.997 189 D CA 1.531 55.565 54.000 0.056 0.000 0.834 189 D CB -0.307 40.506 40.800 0.022 0.000 0.956 189 D HN 0.206 nan 8.370 nan 0.000 0.448 190 S N -0.446 115.242 115.700 -0.021 0.000 2.370 190 S HA -0.176 4.294 4.470 -0.000 0.000 0.226 190 S C 1.765 176.274 174.600 -0.152 0.000 1.033 190 S CA 1.077 59.266 58.200 -0.019 0.000 1.011 190 S CB -0.412 62.752 63.200 -0.059 0.000 0.852 190 S HN 0.457 nan 8.310 nan 0.000 0.457 191 H N 1.199 120.239 119.070 -0.050 0.000 2.357 191 H HA 0.025 4.581 4.556 -0.000 0.000 0.301 191 H C 2.198 177.451 175.328 -0.126 0.000 1.082 191 H CA 1.216 57.212 56.048 -0.087 0.000 1.342 191 H CB 0.006 29.750 29.762 -0.029 0.000 1.389 191 H HN 0.227 nan 8.280 nan 0.000 0.511 192 N N 0.599 119.325 118.700 0.043 0.000 2.084 192 N HA -0.130 4.610 4.740 -0.000 0.000 0.190 192 N C 1.917 177.374 175.510 -0.089 0.000 1.030 192 N CA 1.102 54.154 53.050 0.003 0.000 0.849 192 N CB -0.209 38.296 38.487 0.030 0.000 1.012 192 N HN 0.356 nan 8.380 nan 0.000 0.423 193 I N 1.049 121.520 120.570 -0.166 0.000 2.226 193 I HA -0.233 3.937 4.170 -0.000 0.000 0.245 193 I C 2.314 178.106 176.117 -0.541 0.000 1.100 193 I CA 1.011 62.153 61.300 -0.263 0.000 1.374 193 I CB -0.369 37.563 38.000 -0.113 0.000 1.057 193 I HN 0.052 nan 8.210 nan 0.000 0.413 194 A N 0.908 123.171 122.820 -0.928 0.000 1.908 194 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 194 A C 2.249 179.619 177.584 -0.356 0.000 1.181 194 A CA 1.774 53.238 52.037 -0.955 0.000 0.627 194 A CB -1.020 17.526 19.000 -0.757 0.000 0.818 194 A HN 0.493 nan 8.150 nan 0.000 0.445 195 F N 2.114 121.840 119.950 -0.373 0.000 2.102 195 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 195 F C 2.649 178.190 175.800 -0.433 0.000 1.105 195 F CA 2.471 60.276 58.000 -0.325 0.000 1.239 195 F CB -0.952 37.865 39.000 -0.304 0.000 0.991 195 F HN 0.323 nan 8.300 nan 0.000 0.474 196 T N -2.289 111.777 114.554 -0.813 0.000 2.915 196 T HA -0.197 4.153 4.350 -0.000 0.000 0.269 196 T C 2.166 176.511 174.700 -0.592 0.000 1.071 196 T CA 1.399 62.835 62.100 -1.107 0.000 1.132 196 T CB -1.743 66.570 68.868 -0.925 0.000 0.878 196 T HN 0.418 nan 8.240 nan 0.000 0.479 197 C N 1.158 120.244 119.300 -0.356 0.000 2.446 197 C HA -0.001 4.459 4.460 -0.000 0.000 0.277 197 C C 3.217 178.110 174.990 -0.161 0.000 1.275 197 C CA 0.803 59.732 59.018 -0.149 0.000 1.727 197 C CB -0.796 26.928 27.740 -0.026 0.000 2.010 197 C HN 0.597 nan 8.230 nan 0.000 0.486 198 K N 0.435 120.694 120.400 -0.233 0.000 2.062 198 K HA 0.095 4.415 4.320 -0.000 0.000 0.205 198 K C 2.170 178.624 176.600 -0.243 0.000 1.051 198 K CA 1.132 57.312 56.287 -0.179 0.000 0.941 198 K CB -0.902 31.523 32.500 -0.124 0.000 0.719 198 K HN 0.675 nan 8.250 nan 0.000 0.440 199 A N -0.739 121.769 122.820 -0.520 0.000 1.930 199 A HA -0.029 4.291 4.320 -0.000 0.000 0.215 199 A C 1.625 179.130 177.584 -0.133 0.000 1.176 199 A CA 1.127 52.870 52.037 -0.490 0.000 0.632 199 A CB -0.345 17.992 19.000 -1.104 0.000 0.819 199 A HN 0.621 nan 8.150 nan 0.000 0.445 200 W N -1.931 119.176 121.300 -0.321 0.000 2.998 200 W HA 0.412 5.072 4.660 -0.000 0.000 0.336 200 W C 1.367 177.792 176.519 -0.158 0.000 1.112 200 W CA 0.031 57.236 57.345 -0.233 0.000 1.682 200 W CB -0.716 28.579 29.460 -0.274 0.000 1.065 200 W HN 0.602 nan 8.180 nan 0.000 0.570 201 G N 1.147 109.982 108.800 0.060 0.000 2.132 201 G HA2 -0.265 3.694 3.960 -0.000 0.000 0.234 201 G HA3 -0.265 3.694 3.960 -0.000 0.000 0.234 201 G C 0.190 175.122 174.900 0.053 0.000 0.989 201 G CA -0.356 44.766 45.100 0.037 0.000 0.676 201 G HN -0.004 nan 8.290 nan 0.000 0.522 202 I N 1.099 121.710 120.570 0.068 0.000 2.813 202 I HA 0.164 4.334 4.170 -0.000 0.000 0.287 202 I C 1.287 177.458 176.117 0.091 0.000 1.196 202 I CA 0.288 61.641 61.300 0.089 0.000 1.421 202 I CB 0.450 38.499 38.000 0.082 0.000 1.365 202 I HN 0.508 nan 8.210 nan 0.000 0.591 203 R N 4.801 125.377 120.500 0.126 0.000 2.387 203 R HA 0.850 5.190 4.340 -0.000 0.000 0.314 203 R C -1.182 175.279 176.300 0.269 0.000 0.958 203 R CA -0.774 55.411 56.100 0.142 0.000 0.846 203 R CB 1.673 32.012 30.300 0.066 0.000 1.147 203 R HN 0.629 nan 8.270 nan 0.000 0.447 204 A N 1.959 124.942 122.820 0.271 0.000 2.587 204 A HA 0.661 4.981 4.320 -0.000 0.000 0.293 204 A C -1.137 176.528 177.584 0.136 0.000 1.087 204 A CA -0.792 51.410 52.037 0.274 0.000 0.692 204 A CB 2.486 21.662 19.000 0.293 0.000 1.291 204 A HN 0.653 nan 8.150 nan 0.000 0.407 205 T N 1.502 116.051 114.554 -0.008 0.000 2.847 205 T HA 0.440 4.790 4.350 -0.000 0.000 0.291 205 T C -1.525 172.974 174.700 -0.335 0.000 0.998 205 T CA -0.182 61.747 62.100 -0.286 0.000 0.967 205 T CB 1.177 69.890 68.868 -0.259 0.000 0.954 205 T HN 0.579 nan 8.240 nan 0.000 0.441 206 D N 3.147 123.253 120.400 -0.491 0.000 2.347 206 D HA 0.296 4.936 4.640 -0.000 0.000 0.235 206 D C -0.376 175.768 176.300 -0.261 0.000 1.149 206 D CA -0.426 53.381 54.000 -0.321 0.000 0.850 206 D CB 0.623 41.188 40.800 -0.392 0.000 1.061 206 D HN 0.396 nan 8.370 nan 0.000 0.487 207 L N 4.224 125.357 121.223 -0.150 0.000 2.288 207 L HA 0.299 4.639 4.340 -0.000 0.000 0.283 207 L C 0.298 177.171 176.870 0.004 0.000 1.072 207 L CA -0.620 54.195 54.840 -0.040 0.000 0.862 207 L CB 0.308 42.353 42.059 -0.023 0.000 1.245 207 L HN 0.138 nan 8.230 nan 0.000 0.432 208 N N 3.862 122.589 118.700 0.046 0.000 2.605 208 N HA 0.047 4.787 4.740 -0.000 0.000 0.258 208 N C -0.095 175.506 175.510 0.152 0.000 1.156 208 N CA 0.108 53.197 53.050 0.066 0.000 1.008 208 N CB 0.627 39.156 38.487 0.071 0.000 1.354 208 N HN 0.590 nan 8.380 nan 0.000 0.509 209 Q N 0.468 120.341 119.800 0.123 0.000 2.340 209 Q HA 0.424 4.764 4.340 -0.000 0.000 0.249 209 Q C 0.613 176.696 176.000 0.139 0.000 0.957 209 Q CA -0.605 55.287 55.803 0.149 0.000 0.882 209 Q CB 0.874 29.683 28.738 0.118 0.000 1.235 209 Q HN 0.548 nan 8.270 nan 0.000 0.439 210 G N 1.162 110.049 108.800 0.145 0.000 2.510 210 G HA2 0.334 4.293 3.960 -0.000 0.000 0.280 210 G HA3 0.334 4.293 3.960 -0.000 0.000 0.280 210 G C -0.765 174.110 174.900 -0.041 0.000 1.386 210 G CA -0.667 44.434 45.100 0.003 0.000 1.047 210 G HN 0.559 nan 8.290 nan 0.000 0.527 211 V N 0.175 119.944 119.914 -0.240 0.000 2.521 211 V HA 0.179 4.299 4.120 -0.000 0.000 0.286 211 V C 0.452 176.589 176.094 0.071 0.000 1.034 211 V CA -0.365 61.838 62.300 -0.162 0.000 1.045 211 V CB 0.942 32.496 31.823 -0.449 0.000 0.974 211 V HN 0.355 nan 8.190 nan 0.000 0.480 212 V N 6.454 126.452 119.914 0.141 0.000 2.607 212 V HA 0.461 4.581 4.120 -0.000 0.000 0.289 212 V C -0.350 175.911 176.094 0.278 0.000 1.053 212 V CA -0.368 62.014 62.300 0.137 0.000 0.996 212 V CB 1.059 32.959 31.823 0.130 0.000 0.995 212 V HN 0.874 nan 8.190 nan 0.000 0.476 213 Y N 1.026 121.459 120.300 0.221 0.000 2.581 213 Y HA 0.942 5.492 4.550 -0.000 0.000 0.345 213 Y C 0.034 176.019 175.900 0.141 0.000 1.036 213 Y CA -0.886 57.329 58.100 0.190 0.000 1.042 213 Y CB 1.626 40.174 38.460 0.148 0.000 1.289 213 Y HN 1.163 nan 8.280 nan 0.000 0.471 214 G N -0.181 108.824 108.800 0.341 0.000 2.619 214 G HA2 0.078 4.038 3.960 -0.000 0.000 0.686 214 G HA3 0.078 4.038 3.960 -0.000 0.000 0.686 214 G C -0.965 174.008 174.900 0.122 0.000 1.256 214 G CA -0.253 44.952 45.100 0.175 0.000 0.826 214 G HN 1.644 nan 8.290 nan 0.000 0.619 215 V N -0.017 119.876 119.914 -0.034 0.000 3.408 215 V HA 0.391 4.511 4.120 -0.000 0.000 0.263 215 V C 0.868 176.863 176.094 -0.165 0.000 1.503 215 V CA 1.766 64.021 62.300 -0.075 0.000 1.046 215 V CB -0.102 31.562 31.823 -0.265 0.000 0.851 215 V HN 0.662 nan 8.190 nan 0.000 0.435 216 K N 1.938 122.219 120.400 -0.199 0.000 2.130 216 K HA 0.613 4.933 4.320 -0.000 0.000 0.268 216 K C -0.393 176.113 176.600 -0.157 0.000 0.983 216 K CA 0.094 56.281 56.287 -0.167 0.000 0.893 216 K CB 1.665 34.073 32.500 -0.154 0.000 1.066 216 K HN 0.476 nan 8.250 nan 0.000 0.450 217 T N -1.987 112.484 114.554 -0.138 0.000 2.883 217 T HA 0.183 4.533 4.350 -0.000 0.000 0.301 217 T C 0.312 174.960 174.700 -0.088 0.000 1.158 217 T CA -0.899 61.105 62.100 -0.161 0.000 1.007 217 T CB 1.436 70.172 68.868 -0.219 0.000 1.186 217 T HN 0.346 nan 8.240 nan 0.000 0.499 218 D N 0.948 121.311 120.400 -0.062 0.000 2.133 218 D HA -0.121 4.519 4.640 -0.000 0.000 0.195 218 D C 1.668 177.997 176.300 0.047 0.000 0.997 218 D CA 1.721 55.728 54.000 0.011 0.000 0.840 218 D CB 0.010 40.837 40.800 0.045 0.000 0.947 218 D HN 0.742 nan 8.370 nan 0.000 0.452 219 E N -0.250 119.959 120.200 0.015 0.000 2.046 219 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 219 E C 2.224 178.836 176.600 0.019 0.000 0.982 219 E CA 1.625 58.044 56.400 0.032 0.000 0.800 219 E CB -0.525 29.060 29.700 -0.192 0.000 0.756 219 E HN 0.409 nan 8.360 nan 0.000 0.449 220 T N -1.252 113.263 114.554 -0.066 0.000 3.007 220 T HA -0.094 4.256 4.350 -0.000 0.000 0.270 220 T C 1.568 176.338 174.700 0.116 0.000 1.107 220 T CA 1.048 63.167 62.100 0.031 0.000 1.118 220 T CB -0.101 68.774 68.868 0.011 0.000 0.889 220 T HN -0.056 nan 8.240 nan 0.000 0.506 221 E N 0.347 120.599 120.200 0.087 0.000 2.489 221 E HA 0.319 4.669 4.350 -0.000 0.000 0.193 221 E C 1.835 178.520 176.600 0.141 0.000 1.057 221 E CA 0.068 56.532 56.400 0.106 0.000 0.866 221 E CB -0.479 29.261 29.700 0.067 0.000 0.916 221 E HN 0.751 nan 8.360 nan 0.000 0.500 222 M N -0.018 119.692 119.600 0.184 0.000 2.460 222 M HA 0.022 4.502 4.480 -0.000 0.000 0.263 222 M C 0.925 177.385 176.300 0.266 0.000 1.071 222 M CA 1.130 56.557 55.300 0.211 0.000 1.096 222 M CB 0.199 32.953 32.600 0.256 0.000 1.408 222 M HN 0.211 nan 8.290 nan 0.000 0.463 223 H N -1.165 118.003 119.070 0.163 0.000 3.094 223 H HA 0.014 4.570 4.556 -0.000 0.000 0.335 223 H C 0.150 175.575 175.328 0.162 0.000 1.254 223 H CA 0.554 56.693 56.048 0.152 0.000 1.240 223 H CB 1.326 31.182 29.762 0.157 0.000 1.936 223 H HN 0.000 nan 8.280 nan 0.000 0.536 224 E N 1.861 122.037 120.200 -0.040 0.000 2.130 224 E HA -0.178 4.172 4.350 -0.000 0.000 0.196 224 E C 0.867 177.631 176.600 0.273 0.000 0.998 224 E CA 1.832 58.306 56.400 0.123 0.000 0.806 224 E CB -0.445 29.268 29.700 0.023 0.000 0.738 224 E HN 0.786 nan 8.360 nan 0.000 0.459 225 E N 0.035 120.537 120.200 0.503 0.000 2.478 225 E HA 0.081 4.431 4.350 -0.000 0.000 0.198 225 E C 1.890 178.640 176.600 0.250 0.000 1.046 225 E CA 0.753 57.331 56.400 0.298 0.000 0.870 225 E CB -0.167 29.668 29.700 0.226 0.000 0.818 225 E HN 0.475 nan 8.360 nan 0.000 0.527 226 L N 0.225 121.661 121.223 0.355 0.000 2.585 226 L HA 0.134 4.474 4.340 -0.000 0.000 0.226 226 L C 1.197 178.336 176.870 0.448 0.000 1.113 226 L CA -0.268 54.851 54.840 0.466 0.000 0.876 226 L CB 0.030 42.352 42.059 0.438 0.000 1.072 226 L HN -0.061 nan 8.230 nan 0.000 0.468 227 R N 1.550 122.214 120.500 0.274 0.000 2.583 227 R HA -0.065 4.274 4.340 -0.000 0.000 0.274 227 R C 0.290 176.704 176.300 0.189 0.000 0.998 227 R CA 0.152 56.375 56.100 0.206 0.000 1.081 227 R CB 0.344 30.742 30.300 0.162 0.000 0.940 227 R HN 0.077 nan 8.270 nan 0.000 0.413 228 N N 1.721 120.533 118.700 0.186 0.000 2.434 228 N HA 0.096 4.836 4.740 -0.000 0.000 0.266 228 N C -0.779 174.797 175.510 0.111 0.000 1.223 228 N CA -0.430 52.739 53.050 0.199 0.000 0.972 228 N CB 0.835 39.436 38.487 0.190 0.000 1.207 228 N HN 0.539 nan 8.380 nan 0.000 0.525 229 R N 0.572 121.138 120.500 0.110 0.000 2.500 229 R HA 0.491 4.831 4.340 -0.000 0.000 0.275 229 R C -0.641 175.679 176.300 0.033 0.000 1.051 229 R CA -0.612 55.506 56.100 0.030 0.000 1.088 229 R CB 0.671 30.944 30.300 -0.045 0.000 1.063 229 R HN 0.303 nan 8.270 nan 0.000 0.511 230 L N 3.258 124.475 121.223 -0.010 0.000 2.427 230 L HA 0.364 4.704 4.340 -0.000 0.000 0.264 230 L C -1.543 175.319 176.870 -0.014 0.000 0.989 230 L CA -0.531 54.298 54.840 -0.019 0.000 0.865 230 L CB 1.577 43.706 42.059 0.117 0.000 1.209 230 L HN 0.835 nan 8.230 nan 0.000 0.430 231 D N 4.760 125.070 120.400 -0.150 0.000 2.256 231 D HA 0.236 4.876 4.640 -0.000 0.000 0.250 231 D C 0.172 176.452 176.300 -0.034 0.000 1.093 231 D CA 0.157 54.072 54.000 -0.142 0.000 0.882 231 D CB 1.447 42.140 40.800 -0.177 0.000 1.185 231 D HN 0.616 nan 8.370 nan 0.000 0.437 232 Y N -1.372 118.922 120.300 -0.010 0.000 2.540 232 Y HA 0.153 4.702 4.550 -0.000 0.000 0.257 232 Y C 0.092 176.006 175.900 0.023 0.000 1.090 232 Y CA -0.906 57.198 58.100 0.007 0.000 1.242 232 Y CB -0.362 38.108 38.460 0.016 0.000 1.325 232 Y HN 0.157 nan 8.280 nan 0.000 0.544 233 D N 1.487 121.620 120.400 -0.445 0.000 2.363 233 D HA 0.308 4.948 4.640 -0.000 0.000 0.240 233 D C 1.383 177.670 176.300 -0.021 0.000 1.236 233 D CA 0.233 54.110 54.000 -0.205 0.000 0.927 233 D CB 1.264 41.924 40.800 -0.233 0.000 1.150 233 D HN 0.225 nan 8.370 nan 0.000 0.458 234 A N 0.615 123.456 122.820 0.034 0.000 2.235 234 A HA 0.082 4.401 4.320 -0.000 0.000 0.208 234 A C 1.686 179.300 177.584 0.050 0.000 1.172 234 A CA 0.376 52.462 52.037 0.082 0.000 0.786 234 A CB -0.461 18.606 19.000 0.112 0.000 0.804 234 A HN 0.413 nan 8.150 nan 0.000 0.479 235 V N -2.399 117.514 119.914 -0.001 0.000 2.436 235 V HA 0.039 4.159 4.120 -0.000 0.000 0.240 235 V C 1.780 177.689 176.094 -0.308 0.000 1.040 235 V CA 1.340 63.567 62.300 -0.121 0.000 1.052 235 V CB -0.664 31.102 31.823 -0.095 0.000 0.707 235 V HN 0.527 nan 8.190 nan 0.000 0.469 236 F N 0.705 120.630 119.950 -0.043 0.000 2.717 236 F HA 0.467 4.994 4.527 -0.000 0.000 0.295 236 F C 1.642 177.374 175.800 -0.114 0.000 1.117 236 F CA 0.041 57.990 58.000 -0.086 0.000 1.361 236 F CB -0.311 38.621 39.000 -0.113 0.000 1.112 236 F HN 0.166 nan 8.300 nan 0.000 0.594 237 G N 0.553 109.373 108.800 0.033 0.000 2.527 237 G HA2 0.411 4.371 3.960 -0.000 0.000 0.248 237 G HA3 0.411 4.371 3.960 -0.000 0.000 0.248 237 G C -0.086 174.804 174.900 -0.017 0.000 1.231 237 G CA -0.022 45.070 45.100 -0.014 0.000 0.838 237 G HN 0.130 nan 8.290 nan 0.000 0.570 238 T N -1.749 112.786 114.554 -0.032 0.000 2.940 238 T HA 0.631 4.981 4.350 -0.000 0.000 0.288 238 T C 1.585 176.224 174.700 -0.103 0.000 1.045 238 T CA 0.221 62.299 62.100 -0.038 0.000 1.018 238 T CB 1.610 70.484 68.868 0.009 0.000 1.151 238 T HN 1.010 nan 8.240 nan 0.000 0.529 239 A N 0.915 123.630 122.820 -0.174 0.000 1.870 239 A HA -0.150 4.170 4.320 -0.000 0.000 0.219 239 A C 2.138 179.359 177.584 -0.604 0.000 1.286 239 A CA 2.324 54.081 52.037 -0.466 0.000 0.682 239 A CB -1.387 17.422 19.000 -0.319 0.000 0.844 239 A HN 0.879 nan 8.150 nan 0.000 0.460 240 L N 0.102 121.160 121.223 -0.276 0.000 2.017 240 L HA -0.156 4.184 4.340 -0.000 0.000 0.208 240 L C 1.985 178.814 176.870 -0.068 0.000 1.073 240 L CA 2.462 57.163 54.840 -0.232 0.000 0.745 240 L CB -1.061 40.875 42.059 -0.205 0.000 0.894 240 L HN 0.437 nan 8.230 nan 0.000 0.432 241 N N -0.113 118.599 118.700 0.019 0.000 2.104 241 N HA -0.184 4.556 4.740 -0.000 0.000 0.190 241 N C 1.975 177.534 175.510 0.082 0.000 1.024 241 N CA 1.386 54.479 53.050 0.072 0.000 0.853 241 N CB -0.288 38.241 38.487 0.070 0.000 1.008 241 N HN 0.379 nan 8.380 nan 0.000 0.424 242 R N -0.295 120.227 120.500 0.036 0.000 2.081 242 R HA -0.031 4.309 4.340 -0.000 0.000 0.235 242 R C 1.916 178.355 176.300 0.231 0.000 1.131 242 R CA 0.974 57.139 56.100 0.108 0.000 0.960 242 R CB -0.253 30.068 30.300 0.035 0.000 0.856 242 R HN 0.142 nan 8.270 nan 0.000 0.436 243 F N 0.310 120.248 119.950 -0.020 0.000 2.134 243 F HA -0.214 4.313 4.527 -0.000 0.000 0.299 243 F C 2.505 178.293 175.800 -0.021 0.000 1.097 243 F CA 0.283 58.261 58.000 -0.036 0.000 1.264 243 F CB -1.123 37.831 39.000 -0.077 0.000 1.001 243 F HN 0.073 nan 8.300 nan 0.000 0.479 244 C N -0.651 118.760 119.300 0.186 0.000 2.429 244 C HA -0.102 4.358 4.460 -0.000 0.000 0.277 244 C C 2.947 177.993 174.990 0.093 0.000 1.262 244 C CA 0.703 59.787 59.018 0.109 0.000 1.733 244 C CB -1.074 26.722 27.740 0.094 0.000 2.010 244 C HN 0.249 nan 8.230 nan 0.000 0.483 245 V N 0.305 120.278 119.914 0.098 0.000 2.427 245 V HA -0.237 3.883 4.120 -0.000 0.000 0.248 245 V C 2.418 178.520 176.094 0.014 0.000 1.051 245 V CA 1.781 64.102 62.300 0.035 0.000 1.048 245 V CB -0.773 31.052 31.823 0.005 0.000 0.666 245 V HN 0.605 nan 8.190 nan 0.000 0.456 246 Q N -0.109 119.726 119.800 0.057 0.000 2.084 246 Q HA -0.165 4.175 4.340 -0.000 0.000 0.202 246 Q C 2.444 178.479 176.000 0.058 0.000 0.978 246 Q CA 1.831 57.668 55.803 0.057 0.000 0.844 246 Q CB -0.438 28.343 28.738 0.071 0.000 0.898 246 Q HN 0.667 nan 8.270 nan 0.000 0.426 247 A N 1.047 123.889 122.820 0.038 0.000 1.908 247 A HA -0.167 4.153 4.320 -0.000 0.000 0.218 247 A C 2.287 179.881 177.584 0.016 0.000 1.181 247 A CA 1.695 53.740 52.037 0.014 0.000 0.627 247 A CB -0.876 18.127 19.000 0.006 0.000 0.818 247 A HN 0.414 nan 8.150 nan 0.000 0.445 248 A N -0.234 122.598 122.820 0.020 0.000 1.933 248 A HA 0.020 4.340 4.320 -0.000 0.000 0.218 248 A C 2.072 179.656 177.584 -0.000 0.000 1.175 248 A CA 1.960 54.003 52.037 0.011 0.000 0.628 248 A CB -0.945 18.065 19.000 0.016 0.000 0.814 248 A HN 1.180 nan 8.150 nan 0.000 0.444 249 V N -3.939 115.977 119.914 0.003 0.000 3.649 249 V HA 0.518 4.638 4.120 -0.000 0.000 0.275 249 V C 1.294 177.405 176.094 0.028 0.000 1.281 249 V CA 0.630 62.933 62.300 0.005 0.000 1.143 249 V CB -0.843 30.976 31.823 -0.007 0.000 0.892 249 V HN 1.489 nan 8.190 nan 0.000 0.441 250 G N 0.258 109.076 108.800 0.031 0.000 2.137 250 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.237 250 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.237 250 G C 0.064 174.984 174.900 0.033 0.000 1.002 250 G CA 0.447 45.558 45.100 0.019 0.000 0.702 250 G HN 0.906 nan 8.290 nan 0.000 0.515 251 H N 0.946 120.004 119.070 -0.020 0.000 2.473 251 H HA 0.485 5.041 4.556 -0.000 0.000 0.327 251 H C -2.371 172.935 175.328 -0.036 0.000 1.105 251 H CA -1.673 54.367 56.048 -0.013 0.000 1.280 251 H CB 1.651 31.419 29.762 0.010 0.000 1.450 251 H HN 0.073 nan 8.280 nan 0.000 0.492 252 P HA -0.002 nan 4.420 nan 0.000 0.266 252 P C -0.023 177.333 177.300 0.095 0.000 1.195 252 P CA -0.022 63.072 63.100 -0.011 0.000 0.768 252 P CB 0.627 32.271 31.700 -0.093 0.000 0.838 253 L N 2.368 123.510 121.223 -0.134 0.000 2.513 253 L HA 0.059 4.399 4.340 -0.000 0.000 0.272 253 L C 0.963 177.677 176.870 -0.260 0.000 1.187 253 L CA 0.152 54.742 54.840 -0.417 0.000 0.895 253 L CB -0.414 41.111 42.059 -0.890 0.000 1.147 253 L HN 0.441 nan 8.230 nan 0.000 0.483 254 T N 0.590 115.114 114.554 -0.050 0.000 3.185 254 T HA 0.319 4.669 4.350 -0.000 0.000 0.287 254 T C -0.033 174.791 174.700 0.207 0.000 1.051 254 T CA -0.766 61.443 62.100 0.181 0.000 1.051 254 T CB -0.092 68.967 68.868 0.320 0.000 1.034 254 T HN 0.217 nan 8.240 nan 0.000 0.685 255 V N 5.317 125.311 119.914 0.133 0.000 2.408 255 V HA 0.191 4.311 4.120 -0.000 0.000 0.267 255 V C -0.253 176.006 176.094 0.276 0.000 1.047 255 V CA -0.955 61.441 62.300 0.161 0.000 0.937 255 V CB -0.536 31.331 31.823 0.074 0.000 0.999 255 V HN 0.666 nan 8.190 nan 0.000 0.472 256 Y N 4.072 124.422 120.300 0.084 0.000 2.393 256 Y HA 0.530 5.080 4.550 -0.000 0.000 0.338 256 Y C 1.174 177.074 175.900 -0.000 0.000 1.029 256 Y CA 0.293 58.404 58.100 0.019 0.000 1.239 256 Y CB 0.331 38.775 38.460 -0.026 0.000 1.170 256 Y HN 0.963 nan 8.280 nan 0.000 0.515 257 G N 3.891 112.775 108.800 0.140 0.000 2.564 257 G HA2 -0.361 3.599 3.960 -0.000 0.000 0.273 257 G HA3 -0.361 3.599 3.960 -0.000 0.000 0.273 257 G C 1.141 176.079 174.900 0.064 0.000 1.242 257 G CA 0.395 45.536 45.100 0.068 0.000 0.951 257 G HN 0.629 nan 8.290 nan 0.000 0.564 258 K N 1.200 121.626 120.400 0.044 0.000 2.209 258 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 258 K C 2.088 178.710 176.600 0.037 0.000 1.048 258 K CA 1.470 57.777 56.287 0.034 0.000 0.940 258 K CB -0.329 32.186 32.500 0.025 0.000 0.729 258 K HN 2.060 nan 8.250 nan 0.000 0.451 259 G N 0.012 108.842 108.800 0.049 0.000 2.157 259 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 259 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 259 G C 0.690 175.603 174.900 0.022 0.000 0.979 259 G CA 0.169 45.298 45.100 0.048 0.000 0.650 259 G HN 0.466 nan 8.290 nan 0.000 0.529 260 G N -0.400 108.403 108.800 0.005 0.000 2.920 260 G HA2 0.326 4.286 3.960 -0.000 0.000 0.208 260 G HA3 0.326 4.286 3.960 -0.000 0.000 0.208 260 G C 0.696 175.540 174.900 -0.092 0.000 1.159 260 G CA 0.536 45.608 45.100 -0.046 0.000 0.784 260 G HN 0.589 nan 8.290 nan 0.000 0.535 261 Q N 1.370 121.170 119.800 0.001 0.000 2.262 261 Q HA 0.279 4.619 4.340 -0.000 0.000 0.298 261 Q C -0.166 175.832 176.000 -0.002 0.000 1.083 261 Q CA 0.667 56.515 55.803 0.076 0.000 0.962 261 Q CB 0.486 29.254 28.738 0.050 0.000 1.104 261 Q HN 0.058 nan 8.270 nan 0.000 0.376 262 T N 4.729 119.255 114.554 -0.047 0.000 2.823 262 T HA 0.699 5.049 4.350 -0.000 0.000 0.279 262 T C -0.237 174.164 174.700 -0.500 0.000 0.998 262 T CA -0.960 61.013 62.100 -0.211 0.000 0.994 262 T CB 0.936 69.630 68.868 -0.289 0.000 0.960 262 T HN 0.330 nan 8.240 nan 0.000 0.448 263 R N 0.797 121.132 120.500 -0.275 0.000 2.817 263 R HA 0.656 4.996 4.340 -0.000 0.000 0.268 263 R C -0.092 176.063 176.300 -0.242 0.000 1.027 263 R CA -0.967 54.889 56.100 -0.408 0.000 0.928 263 R CB 1.394 31.460 30.300 -0.390 0.000 1.228 263 R HN 0.781 nan 8.270 nan 0.000 0.469 264 G N 0.467 108.959 108.800 -0.512 0.000 2.377 264 G HA2 0.545 4.505 3.960 -0.000 0.000 0.299 264 G HA3 0.545 4.505 3.960 -0.000 0.000 0.299 264 G C -1.236 173.465 174.900 -0.333 0.000 1.150 264 G CA 0.008 44.642 45.100 -0.777 0.000 0.847 264 G HN 0.278 nan 8.290 nan 0.000 0.501 265 Y N -0.294 120.099 120.300 0.154 0.000 2.605 265 Y HA 0.708 5.258 4.550 -0.000 0.000 0.343 265 Y C 0.224 176.370 175.900 0.411 0.000 1.036 265 Y CA -0.931 57.381 58.100 0.353 0.000 1.065 265 Y CB 2.603 41.392 38.460 0.549 0.000 1.288 265 Y HN 0.684 nan 8.280 nan 0.000 0.481 266 L N -0.756 120.701 121.223 0.390 0.000 2.612 266 L HA 0.616 4.955 4.340 -0.000 0.000 0.256 266 L C -1.516 174.950 176.870 -0.673 0.000 0.949 266 L CA -1.012 53.856 54.840 0.046 0.000 0.867 266 L CB 2.267 44.368 42.059 0.069 0.000 1.417 266 L HN 0.466 nan 8.230 nan 0.000 0.414 267 D N 1.731 121.670 120.400 -0.770 0.000 2.382 267 D HA 0.113 4.753 4.640 -0.000 0.000 0.245 267 D C 1.009 177.015 176.300 -0.489 0.000 1.120 267 D CA 0.140 53.605 54.000 -0.892 0.000 0.890 267 D CB 1.838 42.432 40.800 -0.344 0.000 1.201 267 D HN 0.828 nan 8.370 nan 0.000 0.433 268 I N 3.762 124.076 120.570 -0.427 0.000 2.530 268 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 268 I C 2.115 178.022 176.117 -0.349 0.000 1.179 268 I CA 0.999 62.076 61.300 -0.371 0.000 1.440 268 I CB 0.136 37.889 38.000 -0.412 0.000 1.087 268 I HN 0.359 nan 8.210 nan 0.000 0.440 269 R N 0.353 120.629 120.500 -0.373 0.000 2.148 269 R HA -0.135 4.205 4.340 -0.000 0.000 0.227 269 R C 1.484 177.583 176.300 -0.336 0.000 1.103 269 R CA 1.461 57.306 56.100 -0.426 0.000 0.983 269 R CB -0.218 29.686 30.300 -0.660 0.000 0.874 269 R HN 0.438 nan 8.270 nan 0.000 0.451 270 D N -0.736 119.518 120.400 -0.243 0.000 2.289 270 D HA -0.031 4.609 4.640 -0.000 0.000 0.207 270 D C 1.524 177.760 176.300 -0.107 0.000 0.966 270 D CA 0.917 54.850 54.000 -0.111 0.000 0.868 270 D CB 0.068 40.839 40.800 -0.047 0.000 0.943 270 D HN 0.075 nan 8.370 nan 0.000 0.514 271 T N 0.870 115.337 114.554 -0.145 0.000 2.674 271 T HA -0.130 4.220 4.350 -0.000 0.000 0.265 271 T C 2.284 176.942 174.700 -0.070 0.000 1.039 271 T CA 1.816 63.864 62.100 -0.088 0.000 1.150 271 T CB -0.267 68.522 68.868 -0.132 0.000 0.864 271 T HN 0.152 nan 8.240 nan 0.000 0.427 272 V N 0.640 120.456 119.914 -0.164 0.000 2.407 272 V HA -0.190 3.930 4.120 -0.000 0.000 0.248 272 V C 2.352 178.372 176.094 -0.124 0.000 1.055 272 V CA 2.048 64.250 62.300 -0.164 0.000 1.049 272 V CB -1.015 30.600 31.823 -0.347 0.000 0.662 272 V HN 0.454 nan 8.190 nan 0.000 0.455 273 Q N -0.514 119.184 119.800 -0.170 0.000 2.046 273 Q HA -0.184 4.156 4.340 -0.000 0.000 0.200 273 Q C 2.288 178.302 176.000 0.022 0.000 0.975 273 Q CA 2.625 58.393 55.803 -0.058 0.000 0.836 273 Q CB -0.310 28.400 28.738 -0.048 0.000 0.896 273 Q HN 0.739 nan 8.270 nan 0.000 0.428 274 C N -0.295 119.011 119.300 0.010 0.000 2.429 274 C HA -0.083 4.377 4.460 -0.000 0.000 0.277 274 C C 2.646 177.683 174.990 0.077 0.000 1.262 274 C CA 0.610 59.655 59.018 0.045 0.000 1.733 274 C CB -0.802 26.965 27.740 0.045 0.000 2.010 274 C HN 0.441 nan 8.230 nan 0.000 0.483 275 V N 0.656 120.608 119.914 0.063 0.000 2.343 275 V HA -0.225 3.894 4.120 -0.000 0.000 0.247 275 V C 2.484 178.603 176.094 0.041 0.000 1.051 275 V CA 2.228 64.558 62.300 0.050 0.000 1.036 275 V CB -0.725 31.143 31.823 0.074 0.000 0.654 275 V HN 0.624 nan 8.190 nan 0.000 0.451 276 E N 0.009 120.250 120.200 0.068 0.000 2.110 276 E HA -0.205 4.145 4.350 -0.000 0.000 0.193 276 E C 2.216 178.878 176.600 0.103 0.000 0.988 276 E CA 1.395 57.833 56.400 0.064 0.000 0.804 276 E CB -0.110 29.696 29.700 0.177 0.000 0.745 276 E HN 0.614 nan 8.360 nan 0.000 0.458 277 I N 0.844 121.481 120.570 0.112 0.000 2.226 277 I HA -0.239 3.931 4.170 -0.000 0.000 0.245 277 I C 2.549 178.762 176.117 0.160 0.000 1.100 277 I CA 0.957 62.327 61.300 0.118 0.000 1.374 277 I CB -0.300 37.747 38.000 0.078 0.000 1.057 277 I HN 0.166 nan 8.210 nan 0.000 0.413 278 A N 0.826 123.758 122.820 0.186 0.000 1.969 278 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 278 A C 2.265 180.001 177.584 0.253 0.000 1.169 278 A CA 1.351 53.544 52.037 0.261 0.000 0.635 278 A CB -0.637 18.479 19.000 0.194 0.000 0.810 278 A HN 0.380 nan 8.150 nan 0.000 0.445 279 I N -0.569 120.091 120.570 0.151 0.000 2.286 279 I HA -0.182 3.988 4.170 -0.000 0.000 0.245 279 I C 2.874 179.116 176.117 0.209 0.000 1.104 279 I CA 0.944 62.337 61.300 0.154 0.000 1.397 279 I CB -0.245 37.724 38.000 -0.052 0.000 1.072 279 I HN 0.328 nan 8.210 nan 0.000 0.417 280 A N 0.570 123.510 122.820 0.199 0.000 2.015 280 A HA -0.096 4.224 4.320 -0.000 0.000 0.219 280 A C 0.650 178.317 177.584 0.139 0.000 1.163 280 A CA 1.278 53.436 52.037 0.201 0.000 0.646 280 A CB -0.599 18.517 19.000 0.193 0.000 0.806 280 A HN 0.490 nan 8.150 nan 0.000 0.448 281 N N 0.389 119.170 118.700 0.136 0.000 2.904 281 N HA 0.293 5.033 4.740 -0.000 0.000 0.257 281 N C -3.000 172.560 175.510 0.083 0.000 1.363 281 N CA -1.209 51.900 53.050 0.100 0.000 0.856 281 N CB 1.274 39.824 38.487 0.105 0.000 1.166 281 N HN 0.280 nan 8.380 nan 0.000 0.499 282 P HA 0.095 nan 4.420 nan 0.000 0.270 282 P C -0.367 176.728 177.300 -0.342 0.000 1.223 282 P CA -0.283 62.621 63.100 -0.327 0.000 0.785 282 P CB 0.852 32.360 31.700 -0.319 0.000 0.923 283 A N 2.268 124.722 122.820 -0.610 0.000 2.386 283 A HA 0.318 4.638 4.320 -0.000 0.000 0.248 283 A C 0.535 178.009 177.584 -0.184 0.000 1.082 283 A CA -0.326 51.563 52.037 -0.247 0.000 0.789 283 A CB -0.009 18.913 19.000 -0.129 0.000 1.025 283 A HN 0.450 nan 8.150 nan 0.000 0.490 284 K N 0.246 120.603 120.400 -0.073 0.000 2.107 284 K HA 0.590 4.910 4.320 -0.000 0.000 0.251 284 K C 0.626 177.218 176.600 -0.015 0.000 1.012 284 K CA -0.079 56.184 56.287 -0.040 0.000 0.920 284 K CB 1.222 33.711 32.500 -0.017 0.000 1.033 284 K HN 1.376 nan 8.250 nan 0.000 0.478 285 A N 0.201 123.019 122.820 -0.003 0.000 2.567 285 A HA 0.427 4.747 4.320 -0.000 0.000 0.240 285 A C 1.531 179.126 177.584 0.019 0.000 1.053 285 A CA 0.752 52.797 52.037 0.014 0.000 0.755 285 A CB -1.302 17.705 19.000 0.012 0.000 0.978 285 A HN 1.712 nan 8.150 nan 0.000 0.507 286 G N 1.082 109.900 108.800 0.030 0.000 2.189 286 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.267 286 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.267 286 G C 0.168 175.096 174.900 0.048 0.000 0.975 286 G CA 0.722 45.837 45.100 0.024 0.000 0.644 286 G HN 1.180 nan 8.290 nan 0.000 0.537 287 E N -0.410 119.829 120.200 0.064 0.000 2.197 287 E HA 0.582 4.932 4.350 -0.000 0.000 0.281 287 E C -1.021 175.688 176.600 0.183 0.000 0.995 287 E CA -1.148 55.306 56.400 0.091 0.000 0.808 287 E CB 0.423 30.147 29.700 0.041 0.000 1.093 287 E HN 0.156 nan 8.360 nan 0.000 0.394 288 F N 5.591 125.570 119.950 0.049 0.000 2.307 288 F HA 0.374 4.901 4.527 -0.000 0.000 0.369 288 F C -0.459 175.412 175.800 0.119 0.000 1.076 288 F CA -0.778 57.269 58.000 0.078 0.000 1.149 288 F CB 0.299 39.370 39.000 0.119 0.000 1.410 288 F HN 0.389 nan 8.300 nan 0.000 0.481 289 R N 3.545 123.884 120.500 -0.268 0.000 2.490 289 R HA 0.656 4.996 4.340 -0.000 0.000 0.278 289 R C -1.198 174.712 176.300 -0.650 0.000 1.069 289 R CA -0.774 55.124 56.100 -0.337 0.000 1.080 289 R CB 1.750 31.811 30.300 -0.398 0.000 1.030 289 R HN 0.349 nan 8.270 nan 0.000 0.491 290 V N 4.355 124.044 119.914 -0.376 0.000 2.525 290 V HA 0.389 4.509 4.120 -0.000 0.000 0.299 290 V C -1.117 175.014 176.094 0.061 0.000 1.034 290 V CA -0.707 61.396 62.300 -0.329 0.000 0.863 290 V CB 1.347 33.007 31.823 -0.271 0.000 0.999 290 V HN 0.493 nan 8.190 nan 0.000 0.423 291 F N 2.365 122.285 119.950 -0.050 0.000 2.495 291 F HA 0.556 5.083 4.527 -0.000 0.000 0.327 291 F C 0.414 176.234 175.800 0.033 0.000 1.103 291 F CA -1.993 56.003 58.000 -0.006 0.000 0.949 291 F CB 1.683 40.675 39.000 -0.013 0.000 1.142 291 F HN 0.360 nan 8.300 nan 0.000 0.457 292 N N 2.240 121.086 118.700 0.243 0.000 2.415 292 N HA 0.080 4.820 4.740 -0.000 0.000 0.246 292 N C -0.420 175.175 175.510 0.142 0.000 1.078 292 N CA -0.153 53.039 53.050 0.238 0.000 0.942 292 N CB 0.856 39.482 38.487 0.231 0.000 1.140 292 N HN 0.594 nan 8.380 nan 0.000 0.501 293 Q N 3.634 123.560 119.800 0.211 0.000 2.571 293 Q HA 0.347 4.687 4.340 -0.000 0.000 0.222 293 Q C -1.357 174.775 176.000 0.221 0.000 1.167 293 Q CA -0.491 55.398 55.803 0.145 0.000 0.966 293 Q CB -0.304 28.522 28.738 0.146 0.000 1.274 293 Q HN 0.545 nan 8.270 nan 0.000 0.552 294 F N -0.991 118.969 119.950 0.017 0.000 2.741 294 F HA 0.485 5.012 4.527 -0.000 0.000 0.311 294 F C 0.093 175.869 175.800 -0.040 0.000 1.149 294 F CA -0.405 57.587 58.000 -0.012 0.000 0.930 294 F CB 0.687 39.664 39.000 -0.039 0.000 1.312 294 F HN 0.056 nan 8.300 nan 0.000 0.450 295 T N -2.977 111.714 114.554 0.228 0.000 2.978 295 T HA 0.468 4.818 4.350 -0.000 0.000 0.248 295 T C -0.154 174.763 174.700 0.362 0.000 1.018 295 T CA 0.345 62.571 62.100 0.210 0.000 1.026 295 T CB 0.109 69.123 68.868 0.243 0.000 1.032 295 T HN 0.691 nan 8.240 nan 0.000 0.485 296 E N 0.404 120.875 120.200 0.452 0.000 2.392 296 E HA 0.423 4.773 4.350 -0.000 0.000 0.279 296 E C -1.528 175.101 176.600 0.049 0.000 0.964 296 E CA -0.856 55.657 56.400 0.187 0.000 0.777 296 E CB 2.004 31.695 29.700 -0.015 0.000 1.249 296 E HN 0.224 nan 8.360 nan 0.000 0.449 297 Q N 1.172 120.850 119.800 -0.202 0.000 2.256 297 Q HA 0.584 4.924 4.340 -0.000 0.000 0.257 297 Q C -1.242 174.482 176.000 -0.461 0.000 0.936 297 Q CA -0.406 55.291 55.803 -0.177 0.000 0.903 297 Q CB 1.311 30.025 28.738 -0.039 0.000 1.263 297 Q HN 0.304 nan 8.270 nan 0.000 0.440 298 F N -0.061 119.966 119.950 0.127 0.000 2.591 298 F HA 0.290 4.817 4.527 -0.000 0.000 0.309 298 F C 0.091 175.890 175.800 -0.001 0.000 1.098 298 F CA -0.858 57.133 58.000 -0.016 0.000 0.937 298 F CB 1.965 40.813 39.000 -0.253 0.000 1.250 298 F HN 0.489 nan 8.300 nan 0.000 0.447 299 S N 0.369 116.165 115.700 0.159 0.000 2.672 299 S HA 0.488 4.958 4.470 -0.000 0.000 0.276 299 S C 0.698 175.333 174.600 0.059 0.000 1.207 299 S CA -0.718 57.518 58.200 0.060 0.000 1.002 299 S CB 1.552 64.755 63.200 0.005 0.000 0.998 299 S HN 0.407 nan 8.310 nan 0.000 0.542 300 V N 1.891 121.832 119.914 0.045 0.000 2.332 300 V HA -0.197 3.923 4.120 -0.000 0.000 0.248 300 V C 2.383 178.542 176.094 0.109 0.000 1.055 300 V CA 2.082 64.419 62.300 0.062 0.000 1.038 300 V CB -1.167 30.692 31.823 0.061 0.000 0.651 300 V HN 0.815 nan 8.190 nan 0.000 0.450 301 N N 0.097 118.834 118.700 0.062 0.000 2.166 301 N HA -0.179 4.561 4.740 -0.000 0.000 0.186 301 N C 1.857 177.381 175.510 0.024 0.000 1.019 301 N CA 1.453 54.527 53.050 0.039 0.000 0.856 301 N CB -0.239 38.258 38.487 0.017 0.000 0.993 301 N HN 0.614 nan 8.380 nan 0.000 0.426 302 E N 0.631 120.848 120.200 0.028 0.000 2.077 302 E HA -0.076 4.274 4.350 -0.000 0.000 0.193 302 E C 2.065 178.625 176.600 -0.067 0.000 0.989 302 E CA 0.589 57.001 56.400 0.020 0.000 0.800 302 E CB -0.056 29.716 29.700 0.120 0.000 0.746 302 E HN 0.298 nan 8.360 nan 0.000 0.452 303 L N 0.387 121.551 121.223 -0.099 0.000 2.056 303 L HA -0.163 4.177 4.340 -0.000 0.000 0.207 303 L C 2.603 179.481 176.870 0.013 0.000 1.078 303 L CA 0.902 55.637 54.840 -0.175 0.000 0.749 303 L CB -0.507 41.427 42.059 -0.209 0.000 0.901 303 L HN 0.151 nan 8.230 nan 0.000 0.433 304 A N -0.379 122.499 122.820 0.096 0.000 1.908 304 A HA -0.214 4.105 4.320 -0.000 0.000 0.218 304 A C 2.519 180.049 177.584 -0.091 0.000 1.181 304 A CA 2.248 54.244 52.037 -0.068 0.000 0.627 304 A CB -0.631 18.286 19.000 -0.140 0.000 0.818 304 A HN 0.390 nan 8.150 nan 0.000 0.445 305 S N -0.155 115.507 115.700 -0.064 0.000 2.356 305 S HA -0.078 4.391 4.470 -0.000 0.000 0.223 305 S C 1.838 176.395 174.600 -0.072 0.000 1.032 305 S CA 1.431 59.594 58.200 -0.062 0.000 1.005 305 S CB -0.470 62.706 63.200 -0.040 0.000 0.867 305 S HN 0.505 nan 8.310 nan 0.000 0.449 306 L N 1.058 122.222 121.223 -0.099 0.000 2.046 306 L HA -0.087 4.253 4.340 -0.000 0.000 0.208 306 L C 2.311 179.120 176.870 -0.102 0.000 1.077 306 L CA 0.906 55.673 54.840 -0.122 0.000 0.747 306 L CB -0.654 41.269 42.059 -0.227 0.000 0.896 306 L HN 0.202 nan 8.230 nan 0.000 0.432 307 V N -0.875 118.985 119.914 -0.090 0.000 2.427 307 V HA -0.231 3.889 4.120 -0.000 0.000 0.248 307 V C 2.508 178.567 176.094 -0.058 0.000 1.051 307 V CA 2.101 64.365 62.300 -0.060 0.000 1.048 307 V CB -0.583 31.231 31.823 -0.014 0.000 0.666 307 V HN 0.466 nan 8.190 nan 0.000 0.456 308 T N -0.267 114.243 114.554 -0.073 0.000 2.737 308 T HA -0.182 4.168 4.350 -0.000 0.000 0.265 308 T C 2.200 176.871 174.700 -0.048 0.000 1.038 308 T CA 1.753 63.813 62.100 -0.066 0.000 1.144 308 T CB -0.181 68.642 68.868 -0.074 0.000 0.866 308 T HN 0.435 nan 8.240 nan 0.000 0.434 309 K N 1.333 121.705 120.400 -0.046 0.000 2.057 309 K HA 0.155 4.475 4.320 -0.000 0.000 0.207 309 K C 2.772 179.355 176.600 -0.028 0.000 1.049 309 K CA 0.929 57.195 56.287 -0.034 0.000 0.931 309 K CB -1.079 31.401 32.500 -0.034 0.000 0.714 309 K HN 0.517 nan 8.250 nan 0.000 0.440 310 A N 0.841 123.641 122.820 -0.034 0.000 1.930 310 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 310 A C 2.569 180.144 177.584 -0.015 0.000 1.175 310 A CA 1.730 53.753 52.037 -0.023 0.000 0.627 310 A CB -1.223 17.759 19.000 -0.031 0.000 0.815 310 A HN 0.501 nan 8.150 nan 0.000 0.443 311 G N -0.729 108.059 108.800 -0.020 0.000 2.422 311 G HA2 0.045 4.005 3.960 -0.000 0.000 0.218 311 G HA3 0.045 4.005 3.960 -0.000 0.000 0.218 311 G C 1.795 176.686 174.900 -0.014 0.000 1.140 311 G CA 1.575 46.666 45.100 -0.014 0.000 0.775 311 G HN 0.746 nan 8.290 nan 0.000 0.545 312 S N 1.204 116.893 115.700 -0.018 0.000 2.382 312 S HA -0.063 4.407 4.470 -0.000 0.000 0.228 312 S C 2.081 176.675 174.600 -0.010 0.000 1.027 312 S CA 1.613 59.803 58.200 -0.016 0.000 0.991 312 S CB -0.307 62.882 63.200 -0.018 0.000 0.823 312 S HN 0.419 nan 8.310 nan 0.000 0.469 313 K N 0.145 120.541 120.400 -0.008 0.000 2.442 313 K HA 0.166 4.486 4.320 -0.000 0.000 0.198 313 K C 0.688 177.288 176.600 0.000 0.000 1.042 313 K CA 0.569 56.854 56.287 -0.003 0.000 0.958 313 K CB -0.118 32.383 32.500 0.000 0.000 0.766 313 K HN 0.432 nan 8.250 nan 0.000 0.474 314 L N -0.428 120.794 121.223 -0.001 0.000 2.959 314 L HA 0.224 4.564 4.340 -0.000 0.000 0.259 314 L C 0.578 177.446 176.870 -0.003 0.000 1.185 314 L CA -0.280 54.561 54.840 0.001 0.000 0.998 314 L CB 0.694 42.757 42.059 0.007 0.000 1.337 314 L HN 0.241 nan 8.230 nan 0.000 0.555 315 G N 1.064 109.860 108.800 -0.007 0.000 2.295 315 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.287 315 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.287 315 G C 0.599 175.492 174.900 -0.011 0.000 1.055 315 G CA 0.347 45.441 45.100 -0.009 0.000 0.922 315 G HN 0.380 nan 8.290 nan 0.000 0.503 316 L N -0.607 120.609 121.223 -0.012 0.000 2.529 316 L HA 0.192 4.532 4.340 -0.000 0.000 0.223 316 L C 1.398 178.256 176.870 -0.019 0.000 1.113 316 L CA 0.394 55.226 54.840 -0.013 0.000 0.861 316 L CB 0.059 42.112 42.059 -0.010 0.000 1.012 316 L HN 0.378 nan 8.230 nan 0.000 0.461 317 D N 1.366 121.753 120.400 -0.022 0.000 2.740 317 D HA -0.164 4.476 4.640 -0.000 0.000 0.231 317 D C -0.158 176.121 176.300 -0.034 0.000 1.194 317 D CA 0.181 54.165 54.000 -0.027 0.000 0.673 317 D CB -0.785 40.000 40.800 -0.025 0.000 0.995 317 D HN -0.083 nan 8.370 nan 0.000 0.411 318 V N 2.002 121.893 119.914 -0.039 0.000 2.599 318 V HA 0.056 4.176 4.120 -0.000 0.000 0.300 318 V C 1.145 177.199 176.094 -0.065 0.000 1.034 318 V CA 0.349 62.617 62.300 -0.053 0.000 1.115 318 V CB 1.028 32.813 31.823 -0.064 0.000 0.934 318 V HN 0.133 nan 8.190 nan 0.000 0.485 319 K N 4.154 124.510 120.400 -0.073 0.000 2.295 319 K HA 0.674 4.994 4.320 -0.000 0.000 0.239 319 K C -0.731 175.804 176.600 -0.107 0.000 0.991 319 K CA -0.906 55.333 56.287 -0.079 0.000 0.845 319 K CB 2.290 34.749 32.500 -0.069 0.000 1.197 319 K HN 0.572 nan 8.250 nan 0.000 0.441 320 K N 1.313 121.652 120.400 -0.101 0.000 2.385 320 K HA 0.591 4.911 4.320 -0.000 0.000 0.248 320 K C -0.298 176.257 176.600 -0.075 0.000 0.955 320 K CA -0.737 55.476 56.287 -0.122 0.000 0.816 320 K CB 2.211 34.635 32.500 -0.127 0.000 1.250 320 K HN 0.618 nan 8.250 nan 0.000 0.434 321 M N -1.176 118.390 119.600 -0.056 0.000 2.484 321 M HA 0.442 4.922 4.480 -0.000 0.000 0.289 321 M C -1.221 175.093 176.300 0.023 0.000 1.206 321 M CA -0.607 54.686 55.300 -0.011 0.000 0.892 321 M CB 2.299 34.903 32.600 0.007 0.000 1.712 321 M HN 0.242 nan 8.290 nan 0.000 0.462 322 T N 2.549 117.122 114.554 0.032 0.000 2.753 322 T HA 0.518 4.868 4.350 -0.000 0.000 0.297 322 T C -0.398 174.346 174.700 0.072 0.000 0.981 322 T CA -0.444 61.689 62.100 0.056 0.000 0.956 322 T CB 0.803 69.691 68.868 0.034 0.000 0.936 322 T HN 0.493 nan 8.240 nan 0.000 0.463 323 V N 7.095 127.083 119.914 0.123 0.000 2.407 323 V HA 0.297 4.417 4.120 -0.000 0.000 0.278 323 V C -2.121 173.990 176.094 0.028 0.000 1.037 323 V CA -2.385 59.971 62.300 0.095 0.000 0.900 323 V CB 1.158 33.080 31.823 0.166 0.000 0.983 323 V HN 0.654 nan 8.190 nan 0.000 0.459 324 P HA -0.009 nan 4.420 nan 0.000 0.260 324 P C -0.121 177.109 177.300 -0.117 0.000 1.185 324 P CA 0.099 63.173 63.100 -0.043 0.000 0.763 324 P CB 0.127 31.804 31.700 -0.038 0.000 0.776 325 N N 5.750 124.383 118.700 -0.111 0.000 2.414 325 N HA -0.031 4.709 4.740 -0.000 0.000 0.268 325 N C -1.016 174.332 175.510 -0.271 0.000 1.286 325 N CA -1.260 51.665 53.050 -0.208 0.000 0.896 325 N CB 0.268 38.684 38.487 -0.118 0.000 1.093 325 N HN 0.307 nan 8.380 nan 0.000 0.480 326 P HA -0.030 nan 4.420 nan 0.000 0.229 326 P C -0.220 176.880 177.300 -0.333 0.000 1.160 326 P CA 0.824 63.758 63.100 -0.277 0.000 0.777 326 P CB 0.574 32.106 31.700 -0.280 0.000 0.814 327 R N -0.325 119.787 120.500 -0.647 0.000 2.596 327 R HA 0.542 4.882 4.340 -0.000 0.000 0.267 327 R C -0.516 175.420 176.300 -0.606 0.000 1.026 327 R CA -0.993 54.409 56.100 -1.164 0.000 1.087 327 R CB 1.387 30.837 30.300 -1.416 0.000 1.132 327 R HN -0.228 nan 8.270 nan 0.000 0.531 328 V N 2.538 122.106 119.914 -0.577 0.000 2.311 328 V HA 0.236 4.356 4.120 -0.000 0.000 0.275 328 V C -0.126 175.860 176.094 -0.181 0.000 1.022 328 V CA -0.100 62.088 62.300 -0.186 0.000 0.830 328 V CB 0.499 32.337 31.823 0.024 0.000 1.012 328 V HN 0.899 nan 8.190 nan 0.000 0.452 329 E N 4.105 124.218 120.200 -0.145 0.000 2.409 329 E HA 0.719 5.069 4.350 -0.000 0.000 0.280 329 E C -1.071 175.493 176.600 -0.059 0.000 1.079 329 E CA -1.111 55.220 56.400 -0.114 0.000 0.840 329 E CB 1.812 31.415 29.700 -0.161 0.000 1.309 329 E HN 0.566 nan 8.360 nan 0.000 0.447 330 A N 0.942 123.736 122.820 -0.043 0.000 2.454 330 A HA 0.215 4.535 4.320 -0.000 0.000 0.260 330 A C 0.283 177.936 177.584 0.115 0.000 1.106 330 A CA -0.157 51.903 52.037 0.038 0.000 0.780 330 A CB 0.119 19.148 19.000 0.049 0.000 1.044 330 A HN 0.674 nan 8.150 nan 0.000 0.498 331 E N 0.669 120.927 120.200 0.096 0.000 2.474 331 E HA 0.073 4.423 4.350 -0.000 0.000 0.195 331 E C -0.049 176.595 176.600 0.073 0.000 1.039 331 E CA 0.233 56.683 56.400 0.083 0.000 0.881 331 E CB 0.439 30.165 29.700 0.042 0.000 0.970 331 E HN 0.787 nan 8.360 nan 0.000 0.486 332 E N 0.459 120.720 120.200 0.101 0.000 2.313 332 E HA 0.197 4.547 4.350 -0.000 0.000 0.280 332 E C -1.506 175.163 176.600 0.116 0.000 0.898 332 E CA -0.533 55.886 56.400 0.031 0.000 0.803 332 E CB 0.832 30.552 29.700 0.033 0.000 1.286 332 E HN 0.189 nan 8.360 nan 0.000 0.401 333 H N 1.298 120.405 119.070 0.062 0.000 3.037 333 H HA 0.285 4.841 4.556 -0.000 0.000 0.336 333 H C -1.858 173.572 175.328 0.171 0.000 1.323 333 H CA -0.928 55.188 56.048 0.114 0.000 1.159 333 H CB 0.249 30.071 29.762 0.101 0.000 1.882 333 H HN 0.383 nan 8.280 nan 0.000 0.535 334 Y N 1.899 122.345 120.300 0.243 0.000 2.397 334 Y HA 0.399 4.949 4.550 -0.000 0.000 0.335 334 Y C -1.219 174.923 175.900 0.403 0.000 1.213 334 Y CA 0.034 58.255 58.100 0.201 0.000 1.391 334 Y CB 0.504 39.050 38.460 0.144 0.000 1.293 334 Y HN 0.730 nan 8.280 nan 0.000 0.557 335 Y N 5.434 125.395 120.300 -0.566 0.000 2.287 335 Y HA 0.242 4.792 4.550 -0.000 0.000 0.321 335 Y C -1.541 174.056 175.900 -0.504 0.000 1.173 335 Y CA -1.133 56.768 58.100 -0.331 0.000 1.124 335 Y CB 0.794 39.226 38.460 -0.047 0.000 1.201 335 Y HN 0.719 nan 8.280 nan 0.000 0.421 336 N N 3.998 122.295 118.700 -0.672 0.000 2.685 336 N HA 0.591 5.330 4.740 -0.000 0.000 0.252 336 N C -1.711 173.616 175.510 -0.305 0.000 1.261 336 N CA -0.049 52.770 53.050 -0.386 0.000 0.768 336 N CB 0.891 39.208 38.487 -0.283 0.000 1.304 336 N HN 0.636 nan 8.380 nan 0.000 0.536 337 A N 1.276 123.904 122.820 -0.319 0.000 2.289 337 A HA 0.487 4.807 4.320 -0.000 0.000 0.298 337 A C 0.200 177.878 177.584 0.157 0.000 1.208 337 A CA -0.629 51.297 52.037 -0.185 0.000 0.845 337 A CB 0.542 19.405 19.000 -0.229 0.000 1.125 337 A HN 0.372 nan 8.150 nan 0.000 0.517 338 K N 1.974 122.393 120.400 0.032 0.000 2.326 338 K HA 0.381 4.701 4.320 -0.000 0.000 0.275 338 K C -0.601 176.054 176.600 0.091 0.000 1.018 338 K CA 0.366 56.682 56.287 0.048 0.000 0.962 338 K CB 0.089 32.569 32.500 -0.033 0.000 0.953 338 K HN 1.271 nan 8.250 nan 0.000 0.475 339 H N -0.439 118.522 119.070 -0.181 0.000 3.093 339 H HA 0.317 4.873 4.556 -0.000 0.000 0.311 339 H C -0.015 175.172 175.328 -0.236 0.000 1.294 339 H CA -0.177 55.688 56.048 -0.305 0.000 1.628 339 H CB 0.966 30.276 29.762 -0.754 0.000 1.874 339 H HN 0.662 nan 8.280 nan 0.000 0.574 340 T N -1.046 113.374 114.554 -0.224 0.000 2.993 340 T HA 0.151 4.501 4.350 -0.000 0.000 0.260 340 T C 1.366 175.938 174.700 -0.214 0.000 0.939 340 T CA -0.287 61.676 62.100 -0.229 0.000 0.886 340 T CB 0.079 68.834 68.868 -0.188 0.000 1.209 340 T HN 0.349 nan 8.240 nan 0.000 0.518 341 K N 1.270 121.527 120.400 -0.240 0.000 2.032 341 K HA 0.096 4.416 4.320 -0.000 0.000 0.209 341 K C 1.973 178.240 176.600 -0.554 0.000 1.048 341 K CA 1.494 57.548 56.287 -0.387 0.000 0.927 341 K CB -0.425 31.793 32.500 -0.470 0.000 0.712 341 K HN 0.298 nan 8.250 nan 0.000 0.441 342 L N 0.337 121.238 121.223 -0.537 0.000 2.093 342 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 342 L C 2.511 179.241 176.870 -0.233 0.000 1.085 342 L CA 0.642 55.234 54.840 -0.413 0.000 0.755 342 L CB -0.231 41.672 42.059 -0.260 0.000 0.904 342 L HN 0.238 nan 8.230 nan 0.000 0.435 343 M N -0.624 118.861 119.600 -0.192 0.000 2.159 343 M HA -0.174 4.306 4.480 -0.000 0.000 0.263 343 M C 2.333 178.560 176.300 -0.122 0.000 1.063 343 M CA 1.401 56.622 55.300 -0.132 0.000 1.110 343 M CB -0.904 31.622 32.600 -0.122 0.000 1.374 343 M HN 0.118 nan 8.290 nan 0.000 0.411 344 E N 0.257 120.369 120.200 -0.146 0.000 2.268 344 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 344 E C 1.975 178.516 176.600 -0.099 0.000 0.995 344 E CA 0.494 56.826 56.400 -0.113 0.000 0.836 344 E CB -0.408 29.222 29.700 -0.116 0.000 0.763 344 E HN 0.591 nan 8.360 nan 0.000 0.491 345 L N -0.816 120.330 121.223 -0.128 0.000 2.611 345 L HA 0.338 4.678 4.340 -0.000 0.000 0.229 345 L C 1.627 178.465 176.870 -0.053 0.000 1.137 345 L CA 0.520 55.308 54.840 -0.086 0.000 0.901 345 L CB 0.294 42.287 42.059 -0.110 0.000 1.098 345 L HN 0.469 nan 8.230 nan 0.000 0.456 346 G N 0.487 109.252 108.800 -0.059 0.000 2.148 346 G HA2 -0.241 3.718 3.960 -0.000 0.000 0.203 346 G HA3 -0.241 3.718 3.960 -0.000 0.000 0.203 346 G C -0.091 174.784 174.900 -0.042 0.000 0.993 346 G CA -0.279 44.798 45.100 -0.039 0.000 0.661 346 G HN 0.151 nan 8.290 nan 0.000 0.518 347 L N 1.393 122.579 121.223 -0.061 0.000 2.513 347 L HA 0.518 4.858 4.340 -0.000 0.000 0.272 347 L C 0.335 177.159 176.870 -0.078 0.000 1.187 347 L CA 0.465 55.268 54.840 -0.063 0.000 0.895 347 L CB 0.272 42.285 42.059 -0.078 0.000 1.147 347 L HN 0.277 nan 8.230 nan 0.000 0.483 348 E N 7.456 127.603 120.200 -0.088 0.000 2.376 348 E HA 0.300 4.650 4.350 -0.000 0.000 0.236 348 E C -2.325 174.134 176.600 -0.234 0.000 0.962 348 E CA -1.810 54.505 56.400 -0.142 0.000 0.768 348 E CB 0.495 30.124 29.700 -0.119 0.000 1.236 348 E HN 0.550 nan 8.360 nan 0.000 0.431 349 P HA -0.001 nan 4.420 nan 0.000 0.269 349 P C -0.712 176.264 177.300 -0.540 0.000 1.215 349 P CA -0.145 62.707 63.100 -0.414 0.000 0.780 349 P CB 0.764 32.076 31.700 -0.647 0.000 0.898 350 H N 0.805 119.703 119.070 -0.286 0.000 2.680 350 H HA 0.302 4.857 4.556 -0.000 0.000 0.260 350 H C -0.227 175.090 175.328 -0.018 0.000 1.328 350 H CA -0.268 55.706 56.048 -0.123 0.000 1.269 350 H CB -0.875 28.862 29.762 -0.042 0.000 1.446 350 H HN 0.324 nan 8.280 nan 0.000 0.527 351 Y N 1.119 121.543 120.300 0.207 0.000 2.578 351 Y HA -0.066 4.484 4.550 -0.000 0.000 0.339 351 Y C 0.793 176.854 175.900 0.267 0.000 1.231 351 Y CA -0.727 57.518 58.100 0.241 0.000 1.461 351 Y CB 0.474 39.035 38.460 0.169 0.000 1.323 351 Y HN 0.409 nan 8.280 nan 0.000 0.590 352 L N 3.891 125.409 121.223 0.491 0.000 2.601 352 L HA 0.038 4.378 4.340 -0.000 0.000 0.277 352 L C 0.143 177.122 176.870 0.181 0.000 1.219 352 L CA 0.470 55.463 54.840 0.255 0.000 0.915 352 L CB -0.382 41.710 42.059 0.055 0.000 1.160 352 L HN 0.707 nan 8.230 nan 0.000 0.494 353 S N 2.008 117.778 115.700 0.116 0.000 2.704 353 S HA 0.522 4.991 4.470 -0.000 0.000 0.296 353 S C 0.383 175.007 174.600 0.039 0.000 1.138 353 S CA -0.693 57.561 58.200 0.091 0.000 0.875 353 S CB 1.206 64.477 63.200 0.118 0.000 1.151 353 S HN 0.595 nan 8.310 nan 0.000 0.500 354 D N 1.310 121.731 120.400 0.035 0.000 2.144 354 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 354 D C 1.903 178.220 176.300 0.029 0.000 0.978 354 D CA 1.580 55.591 54.000 0.019 0.000 0.833 354 D CB -0.450 40.362 40.800 0.020 0.000 0.961 354 D HN 0.487 nan 8.370 nan 0.000 0.470 355 S N 0.250 115.978 115.700 0.047 0.000 2.368 355 S HA -0.108 4.362 4.470 -0.000 0.000 0.225 355 S C 1.818 176.453 174.600 0.058 0.000 1.030 355 S CA 0.439 58.671 58.200 0.054 0.000 0.999 355 S CB -0.214 63.025 63.200 0.064 0.000 0.844 355 S HN 0.162 nan 8.310 nan 0.000 0.459 356 L N 1.423 122.687 121.223 0.067 0.000 2.005 356 L HA 0.017 4.357 4.340 -0.000 0.000 0.207 356 L C 2.192 179.090 176.870 0.046 0.000 1.072 356 L CA 1.824 56.709 54.840 0.075 0.000 0.744 356 L CB -1.338 40.791 42.059 0.117 0.000 0.895 356 L HN 0.424 nan 8.230 nan 0.000 0.433 357 L N -0.040 121.188 121.223 0.009 0.000 2.083 357 L HA -0.254 4.086 4.340 -0.000 0.000 0.209 357 L C 2.334 179.218 176.870 0.024 0.000 1.083 357 L CA 1.735 56.569 54.840 -0.010 0.000 0.752 357 L CB -0.598 41.431 42.059 -0.050 0.000 0.899 357 L HN 0.346 nan 8.230 nan 0.000 0.433 358 D N -0.691 119.727 120.400 0.030 0.000 2.097 358 D HA -0.218 4.422 4.640 -0.000 0.000 0.195 358 D C 2.351 178.691 176.300 0.067 0.000 0.989 358 D CA 1.487 55.512 54.000 0.042 0.000 0.827 358 D CB 0.124 40.947 40.800 0.038 0.000 0.966 358 D HN 0.107 nan 8.370 nan 0.000 0.456 359 S N -1.129 114.615 115.700 0.073 0.000 2.356 359 S HA -0.132 4.338 4.470 -0.000 0.000 0.223 359 S C 1.877 176.559 174.600 0.136 0.000 1.032 359 S CA 0.934 59.192 58.200 0.097 0.000 1.005 359 S CB -0.516 62.728 63.200 0.073 0.000 0.867 359 S HN 0.311 nan 8.310 nan 0.000 0.449 360 L N 1.486 122.774 121.223 0.108 0.000 2.056 360 L HA 0.142 4.482 4.340 -0.000 0.000 0.207 360 L C 2.189 179.172 176.870 0.189 0.000 1.078 360 L CA 1.558 56.480 54.840 0.137 0.000 0.749 360 L CB -0.725 41.390 42.059 0.093 0.000 0.901 360 L HN 0.387 nan 8.230 nan 0.000 0.433 361 L N -0.629 120.670 121.223 0.126 0.000 2.017 361 L HA -0.211 4.128 4.340 -0.000 0.000 0.208 361 L C 2.306 179.251 176.870 0.124 0.000 1.073 361 L CA 1.196 56.099 54.840 0.106 0.000 0.745 361 L CB -0.680 41.415 42.059 0.060 0.000 0.894 361 L HN 0.360 nan 8.230 nan 0.000 0.432 362 N N -0.398 118.380 118.700 0.129 0.000 2.223 362 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 362 N C 1.752 177.362 175.510 0.167 0.000 1.016 362 N CA 1.253 54.373 53.050 0.116 0.000 0.863 362 N CB -0.223 38.327 38.487 0.104 0.000 0.983 362 N HN 0.212 nan 8.380 nan 0.000 0.429 363 F N 1.855 121.868 119.950 0.104 0.000 2.113 363 F HA -0.068 4.459 4.527 -0.000 0.000 0.297 363 F C 2.293 178.237 175.800 0.239 0.000 1.103 363 F CA 1.214 59.327 58.000 0.189 0.000 1.248 363 F CB -0.350 38.752 39.000 0.170 0.000 0.999 363 F HN -0.001 nan 8.300 nan 0.000 0.475 364 A N -0.372 122.612 122.820 0.274 0.000 1.902 364 A HA -0.129 4.191 4.320 -0.000 0.000 0.217 364 A C 2.295 179.909 177.584 0.050 0.000 1.181 364 A CA 1.909 54.033 52.037 0.146 0.000 0.623 364 A CB -1.358 17.717 19.000 0.126 0.000 0.818 364 A HN 0.253 nan 8.150 nan 0.000 0.443 365 V N 0.023 119.958 119.914 0.035 0.000 2.343 365 V HA -0.321 3.799 4.120 -0.000 0.000 0.247 365 V C 2.701 178.747 176.094 -0.080 0.000 1.051 365 V CA 2.274 64.564 62.300 -0.016 0.000 1.036 365 V CB -0.819 30.999 31.823 -0.009 0.000 0.654 365 V HN 0.759 nan 8.190 nan 0.000 0.451 366 Q N -0.472 119.250 119.800 -0.131 0.000 2.096 366 Q HA -0.206 4.134 4.340 -0.000 0.000 0.204 366 Q C 1.432 177.123 176.000 -0.515 0.000 0.982 366 Q CA 2.053 57.646 55.803 -0.350 0.000 0.850 366 Q CB -0.020 28.429 28.738 -0.482 0.000 0.901 366 Q HN 0.666 nan 8.270 nan 0.000 0.422 367 F N 0.341 120.136 119.950 -0.259 0.000 2.684 367 F HA 0.192 4.719 4.527 -0.000 0.000 0.298 367 F C 1.389 177.094 175.800 -0.158 0.000 1.120 367 F CA -0.253 57.617 58.000 -0.215 0.000 1.332 367 F CB 0.287 39.122 39.000 -0.275 0.000 0.986 367 F HN 0.068 nan 8.300 nan 0.000 0.524 368 K N -0.062 120.328 120.400 -0.017 0.000 2.160 368 K HA -0.219 4.101 4.320 -0.000 0.000 0.206 368 K C 1.540 178.116 176.600 -0.040 0.000 1.047 368 K CA 1.906 58.167 56.287 -0.042 0.000 0.930 368 K CB -1.195 31.278 32.500 -0.046 0.000 0.720 368 K HN 0.368 nan 8.250 nan 0.000 0.450 369 D N 1.904 122.287 120.400 -0.028 0.000 2.263 369 D HA -0.081 4.559 4.640 -0.000 0.000 0.208 369 D C 1.919 178.223 176.300 0.007 0.000 0.971 369 D CA 1.001 54.992 54.000 -0.016 0.000 0.867 369 D CB -0.369 40.418 40.800 -0.023 0.000 0.929 369 D HN 0.446 nan 8.370 nan 0.000 0.492 370 R N -0.713 119.803 120.500 0.027 0.000 2.310 370 R HA 0.200 4.540 4.340 -0.000 0.000 0.202 370 R C 0.347 176.659 176.300 0.021 0.000 0.933 370 R CA -0.179 55.951 56.100 0.050 0.000 1.054 370 R CB 0.714 31.073 30.300 0.100 0.000 0.985 370 R HN 0.302 nan 8.270 nan 0.000 0.489 371 V N 2.408 122.276 119.914 -0.076 0.000 2.470 371 V HA -0.034 4.086 4.120 -0.000 0.000 0.276 371 V C 0.047 176.132 176.094 -0.016 0.000 1.040 371 V CA -0.178 61.994 62.300 -0.213 0.000 1.008 371 V CB 1.015 32.618 31.823 -0.367 0.000 0.990 371 V HN 0.057 nan 8.190 nan 0.000 0.477 372 D N 4.099 124.594 120.400 0.160 0.000 2.441 372 D HA 0.102 4.741 4.640 -0.000 0.000 0.221 372 D C 1.486 177.902 176.300 0.195 0.000 1.156 372 D CA 0.027 54.134 54.000 0.179 0.000 0.896 372 D CB 1.387 42.312 40.800 0.208 0.000 1.028 372 D HN 0.711 nan 8.370 nan 0.000 0.509 373 T N 1.030 115.653 114.554 0.116 0.000 2.977 373 T HA -0.151 4.199 4.350 -0.000 0.000 0.271 373 T C 1.464 176.242 174.700 0.130 0.000 1.105 373 T CA 0.830 63.002 62.100 0.120 0.000 1.116 373 T CB -0.070 68.871 68.868 0.122 0.000 0.878 373 T HN 0.326 nan 8.240 nan 0.000 0.509 374 K N 0.753 121.225 120.400 0.118 0.000 2.283 374 K HA 0.003 4.322 4.320 -0.000 0.000 0.202 374 K C 2.030 178.689 176.600 0.098 0.000 1.048 374 K CA 0.755 57.102 56.287 0.100 0.000 0.948 374 K CB 0.011 32.560 32.500 0.081 0.000 0.742 374 K HN 0.396 nan 8.250 nan 0.000 0.458 375 Q N 0.162 120.034 119.800 0.121 0.000 2.319 375 Q HA 0.142 4.482 4.340 -0.000 0.000 0.202 375 Q C 1.698 177.757 176.000 0.098 0.000 0.896 375 Q CA 0.305 56.164 55.803 0.094 0.000 0.942 375 Q CB 0.255 29.030 28.738 0.062 0.000 1.083 375 Q HN 0.392 nan 8.270 nan 0.000 0.510 376 I N -0.008 120.621 120.570 0.099 0.000 2.233 376 I HA -0.102 4.068 4.170 -0.000 0.000 0.243 376 I C 0.916 177.058 176.117 0.042 0.000 1.093 376 I CA 0.661 61.980 61.300 0.032 0.000 1.380 376 I CB 0.014 37.896 38.000 -0.195 0.000 1.067 376 I HN 0.165 nan 8.210 nan 0.000 0.413 377 M N 2.814 122.456 119.600 0.069 0.000 2.217 377 M HA 0.216 4.696 4.480 -0.000 0.000 0.354 377 M C -2.157 174.195 176.300 0.086 0.000 1.225 377 M CA -2.041 53.324 55.300 0.108 0.000 1.137 377 M CB -0.409 32.264 32.600 0.122 0.000 1.576 377 M HN -0.110 nan 8.290 nan 0.000 0.461 378 P HA 0.153 nan 4.420 nan 0.000 0.276 378 P C -0.198 177.102 177.300 -0.000 0.000 1.230 378 P CA -0.121 62.993 63.100 0.024 0.000 0.776 378 P CB 0.555 32.202 31.700 -0.088 0.000 0.888 379 S N 0.698 116.408 115.700 0.017 0.000 2.819 379 S HA 0.196 4.666 4.470 -0.000 0.000 0.249 379 S C 0.155 174.767 174.600 0.020 0.000 1.030 379 S CA -0.358 57.850 58.200 0.014 0.000 1.052 379 S CB -0.174 63.037 63.200 0.017 0.000 1.017 379 S HN 0.187 nan 8.310 nan 0.000 0.576 380 V N 2.561 122.503 119.914 0.047 0.000 2.328 380 V HA 0.568 4.688 4.120 -0.000 0.000 0.278 380 V C 0.094 176.298 176.094 0.182 0.000 1.021 380 V CA -0.502 61.846 62.300 0.080 0.000 0.838 380 V CB 1.091 32.958 31.823 0.073 0.000 0.999 380 V HN 0.455 nan 8.190 nan 0.000 0.447 381 S N 4.649 120.434 115.700 0.143 0.000 2.499 381 S HA 0.255 4.725 4.470 -0.000 0.000 0.279 381 S C 0.860 175.643 174.600 0.306 0.000 1.219 381 S CA -0.525 57.796 58.200 0.202 0.000 1.062 381 S CB 0.550 63.808 63.200 0.097 0.000 0.978 381 S HN 0.800 nan 8.310 nan 0.000 0.489 382 W N 3.579 124.857 121.300 -0.037 0.000 2.363 382 W HA -0.096 4.563 4.660 -0.000 0.000 0.296 382 W C 1.782 178.291 176.519 -0.016 0.000 1.212 382 W CA 0.654 57.981 57.345 -0.030 0.000 1.260 382 W CB 0.084 29.516 29.460 -0.047 0.000 1.131 382 W HN 0.732 nan 8.180 nan 0.000 0.530 383 K N -0.184 120.349 120.400 0.222 0.000 2.186 383 K HA -0.069 4.251 4.320 -0.000 0.000 0.202 383 K C 1.801 178.447 176.600 0.077 0.000 1.052 383 K CA 0.793 57.152 56.287 0.119 0.000 0.965 383 K CB -0.191 32.363 32.500 0.089 0.000 0.746 383 K HN -0.227 nan 8.250 nan 0.000 0.457 384 K N 0.948 121.390 120.400 0.071 0.000 2.444 384 K HA 0.173 4.493 4.320 -0.000 0.000 0.193 384 K C 0.657 177.274 176.600 0.028 0.000 1.024 384 K CA -0.174 56.138 56.287 0.042 0.000 1.077 384 K CB -0.723 31.797 32.500 0.034 0.000 0.833 384 K HN 0.283 nan 8.250 nan 0.000 0.517 385 I N 1.268 121.856 120.570 0.030 0.000 2.826 385 I HA 0.089 4.259 4.170 -0.000 0.000 0.295 385 I C 0.654 176.773 176.117 0.003 0.000 1.213 385 I CA 0.483 61.786 61.300 0.004 0.000 1.436 385 I CB 0.223 38.226 38.000 0.005 0.000 1.348 385 I HN 0.308 nan 8.210 nan 0.000 0.570 386 G N 4.833 113.623 108.800 -0.017 0.000 3.108 386 G HA2 0.451 4.411 3.960 -0.000 0.000 0.268 386 G HA3 0.451 4.411 3.960 -0.000 0.000 0.268 386 G C 0.418 175.298 174.900 -0.034 0.000 1.361 386 G CA -0.005 45.084 45.100 -0.018 0.000 1.047 386 G HN 0.698 nan 8.290 nan 0.000 0.540 387 V N -3.390 116.505 119.914 -0.031 0.000 3.307 387 V HA 0.241 4.361 4.120 -0.000 0.000 0.253 387 V C 0.899 176.968 176.094 -0.041 0.000 1.149 387 V CA 0.396 62.673 62.300 -0.039 0.000 1.112 387 V CB -0.599 31.206 31.823 -0.031 0.000 0.777 387 V HN 0.249 nan 8.190 nan 0.000 0.464 388 K N 1.903 122.282 120.400 -0.035 0.000 2.412 388 K HA 0.311 4.631 4.320 -0.000 0.000 0.281 388 K C 0.404 176.977 176.600 -0.045 0.000 1.027 388 K CA 0.196 56.462 56.287 -0.034 0.000 0.989 388 K CB 0.461 32.945 32.500 -0.026 0.000 0.935 388 K HN 0.672 nan 8.250 nan 0.000 0.475 389 T N 3.143 117.670 114.554 -0.044 0.000 2.817 389 T HA 0.276 4.626 4.350 -0.000 0.000 0.295 389 T C 0.625 175.294 174.700 -0.052 0.000 0.958 389 T CA -0.040 62.026 62.100 -0.056 0.000 1.157 389 T CB 0.190 69.031 68.868 -0.045 0.000 0.898 389 T HN 0.683 nan 8.240 nan 0.000 0.536 390 K N 2.084 122.442 120.400 -0.070 0.000 2.144 390 K HA 0.596 4.915 4.320 -0.000 0.000 0.270 390 K C 0.218 176.789 176.600 -0.048 0.000 1.005 390 K CA -0.768 55.484 56.287 -0.058 0.000 0.932 390 K CB 0.854 33.312 32.500 -0.071 0.000 1.021 390 K HN 0.569 nan 8.250 nan 0.000 0.462 391 S N 1.353 117.036 115.700 -0.028 0.000 2.566 391 S HA 0.363 4.833 4.470 -0.000 0.000 0.324 391 S C -0.567 174.029 174.600 -0.005 0.000 1.081 391 S CA -0.588 57.605 58.200 -0.012 0.000 1.105 391 S CB 0.819 64.017 63.200 -0.003 0.000 0.981 391 S HN 0.549 nan 8.310 nan 0.000 0.464 392 M N 3.893 123.494 119.600 0.001 0.000 2.319 392 M HA 0.699 5.179 4.480 -0.000 0.000 0.343 392 M C 0.598 176.913 176.300 0.024 0.000 1.364 392 M CA -0.257 55.049 55.300 0.010 0.000 1.292 392 M CB -0.732 31.875 32.600 0.011 0.000 1.432 392 M HN 1.049 nan 8.290 nan 0.000 0.448 393 T N 0.000 114.567 114.554 0.022 0.000 3.816 393 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 393 T CA 0.000 nan 62.100 nan 0.000 1.349 393 T CB 0.000 nan 68.868 nan 0.000 0.612 393 T HN 0.000 nan 8.240 nan 0.000 0.658