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 2r6g_1_E DATA FIRST_RESID 1 DATA SEQUENCE KIEEGKLVIW INGDKGYNGL AEVGKKFEKD TGIKVTVEHP DKLEEKFPQV DATA SEQUENCE AATGDGPDII FWAHDRFGGY AQSGLLAEIT PDKAFQDKLY PFTWDAVRYN DATA SEQUENCE GKLIAYPIAV EALSLIYNKD LLPNPPKTWE EIPALDKELK AKGKSALMFN DATA SEQUENCE LQEPYFTWPL IAADGGYAFK YENGKYDIKD VGVDNAGAKA GLTFLVDLIK DATA SEQUENCE NKHMNADTDY SIAEAAFNKG ETAMTINGPW AWSNIDTSKV NYGVTVLPTF DATA SEQUENCE KGQPSKPFVG VLSAGINAAS PNKELAKEFL ENYLLTDEGL EAVNKDKPLG DATA SEQUENCE AVALKSYEEE LAKDPRIAAT MENAQKGEIM PNIPQMSAFW YAVRTAVINA DATA SEQUENCE ASGRQTVDEA LKDAQTRITK 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.560 176.600 -0.067 0.000 0.988 1 K CA 0.000 56.252 56.287 -0.059 0.000 0.838 1 K CB 0.000 32.473 32.500 -0.045 0.000 1.064 2 I N 3.320 123.847 120.570 -0.072 0.000 2.385 2 I HA 0.207 4.377 4.170 -0.000 0.000 0.294 2 I C 0.884 176.969 176.117 -0.055 0.000 0.988 2 I CA -0.757 60.497 61.300 -0.076 0.000 1.265 2 I CB 1.416 39.361 38.000 -0.093 0.000 1.388 2 I HN 0.553 nan 8.210 nan 0.000 0.480 3 E N 3.391 123.562 120.200 -0.048 0.000 2.442 3 E HA -0.107 4.243 4.350 -0.000 0.000 0.260 3 E C 0.423 177.006 176.600 -0.029 0.000 1.148 3 E CA 0.168 56.548 56.400 -0.033 0.000 0.976 3 E CB 0.956 30.640 29.700 -0.027 0.000 0.967 3 E HN 0.540 nan 8.360 nan 0.000 0.454 4 E N 0.761 120.949 120.200 -0.020 0.000 2.034 4 E HA 0.012 4.362 4.350 -0.000 0.000 0.192 4 E C 1.242 177.838 176.600 -0.006 0.000 0.963 4 E CA 1.159 57.551 56.400 -0.013 0.000 0.831 4 E CB -0.535 29.159 29.700 -0.011 0.000 0.801 4 E HN 0.528 nan 8.360 nan 0.000 0.463 5 G N 1.060 109.857 108.800 -0.004 0.000 3.414 5 G HA2 0.231 4.191 3.960 -0.000 0.000 0.258 5 G HA3 0.231 4.191 3.960 -0.000 0.000 0.258 5 G C -0.452 174.453 174.900 0.008 0.000 1.348 5 G CA 0.286 45.388 45.100 0.003 0.000 1.319 5 G HN 0.272 nan 8.290 nan 0.000 0.555 6 K N -1.208 119.195 120.400 0.004 0.000 2.548 6 K HA 0.695 5.015 4.320 -0.000 0.000 0.282 6 K C -1.511 175.074 176.600 -0.024 0.000 1.006 6 K CA -1.086 55.202 56.287 0.002 0.000 0.892 6 K CB 1.348 33.845 32.500 -0.006 0.000 1.499 6 K HN -0.069 nan 8.250 nan 0.000 0.433 7 L N 1.859 123.048 121.223 -0.056 0.000 2.349 7 L HA 0.487 4.827 4.340 -0.000 0.000 0.278 7 L C -1.122 175.678 176.870 -0.116 0.000 0.996 7 L CA -1.310 53.454 54.840 -0.126 0.000 0.825 7 L CB 2.108 44.007 42.059 -0.266 0.000 1.243 7 L HN 0.434 nan 8.230 nan 0.000 0.412 8 V N 5.175 125.033 119.914 -0.093 0.000 2.394 8 V HA 0.450 4.570 4.120 -0.000 0.000 0.282 8 V C 0.130 176.197 176.094 -0.045 0.000 1.031 8 V CA -0.236 62.033 62.300 -0.051 0.000 0.881 8 V CB 1.862 33.651 31.823 -0.056 0.000 0.982 8 V HN 0.501 nan 8.190 nan 0.000 0.451 9 I N 3.906 124.522 120.570 0.077 0.000 2.465 9 I HA 0.437 4.607 4.170 -0.000 0.000 0.291 9 I C -1.128 175.267 176.117 0.464 0.000 1.014 9 I CA -0.452 60.966 61.300 0.197 0.000 1.093 9 I CB 2.159 40.273 38.000 0.190 0.000 1.267 9 I HN 0.521 nan 8.210 nan 0.000 0.431 10 W N 7.128 128.534 121.300 0.176 0.000 2.529 10 W HA 0.701 5.360 4.660 -0.000 0.000 0.321 10 W C -0.410 176.293 176.519 0.305 0.000 1.047 10 W CA -0.883 56.565 57.345 0.170 0.000 1.216 10 W CB 1.360 30.876 29.460 0.094 0.000 1.357 10 W HN 0.209 nan 8.180 nan 0.000 0.489 11 I N 2.599 123.411 120.570 0.402 0.000 3.095 11 I HA 0.340 4.510 4.170 -0.000 0.000 0.310 11 I C -0.283 175.994 176.117 0.267 0.000 1.196 11 I CA -0.814 60.693 61.300 0.344 0.000 0.985 11 I CB 1.893 39.978 38.000 0.142 0.000 1.250 11 I HN 0.252 nan 8.210 nan 0.000 0.446 12 N N 1.961 120.832 118.700 0.285 0.000 2.381 12 N HA 0.309 5.049 4.740 -0.000 0.000 0.254 12 N C 0.858 176.456 175.510 0.147 0.000 1.264 12 N CA 0.811 54.013 53.050 0.253 0.000 0.942 12 N CB 1.484 40.123 38.487 0.253 0.000 1.190 12 N HN 0.711 nan 8.380 nan 0.000 0.495 13 G N -0.254 108.614 108.800 0.113 0.000 2.422 13 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 13 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 13 G C 0.683 175.643 174.900 0.099 0.000 1.140 13 G CA 0.967 46.105 45.100 0.064 0.000 0.775 13 G HN 0.807 nan 8.290 nan 0.000 0.545 14 D N -0.072 120.363 120.400 0.059 0.000 2.349 14 D HA 0.045 4.685 4.640 -0.000 0.000 0.224 14 D C 0.723 177.033 176.300 0.017 0.000 1.029 14 D CA 0.239 54.255 54.000 0.027 0.000 0.879 14 D CB 0.121 40.912 40.800 -0.016 0.000 0.906 14 D HN 0.055 nan 8.370 nan 0.000 0.528 15 K N 0.397 120.823 120.400 0.043 0.000 2.095 15 K HA 0.480 4.800 4.320 -0.000 0.000 0.252 15 K C 0.730 177.322 176.600 -0.014 0.000 0.977 15 K CA -0.744 55.549 56.287 0.011 0.000 0.900 15 K CB 1.322 33.825 32.500 0.005 0.000 1.060 15 K HN 0.030 nan 8.250 nan 0.000 0.449 16 G N 2.294 111.050 108.800 -0.074 0.000 2.852 16 G HA2 0.064 4.024 3.960 -0.000 0.000 0.280 16 G HA3 0.064 4.024 3.960 -0.000 0.000 0.280 16 G C 0.775 175.589 174.900 -0.144 0.000 0.731 16 G CA -0.082 44.923 45.100 -0.159 0.000 2.037 16 G HN 0.644 nan 8.290 nan 0.000 0.560 17 Y N 0.529 120.772 120.300 -0.095 0.000 2.263 17 Y HA -0.033 4.516 4.550 -0.000 0.000 0.292 17 Y C 2.114 178.000 175.900 -0.024 0.000 1.130 17 Y CA 1.038 59.096 58.100 -0.070 0.000 1.179 17 Y CB -0.438 37.970 38.460 -0.087 0.000 0.998 17 Y HN 0.396 nan 8.280 nan 0.000 0.532 18 N N 0.611 119.153 118.700 -0.263 0.000 2.244 18 N HA -0.060 4.680 4.740 -0.000 0.000 0.183 18 N C 2.107 177.594 175.510 -0.039 0.000 1.016 18 N CA 1.096 54.090 53.050 -0.093 0.000 0.866 18 N CB -0.412 37.956 38.487 -0.199 0.000 0.980 18 N HN 0.577 nan 8.380 nan 0.000 0.430 19 G N 0.665 109.419 108.800 -0.077 0.000 2.421 19 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 19 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 19 G C 1.392 176.301 174.900 0.015 0.000 1.143 19 G CA 0.222 45.304 45.100 -0.029 0.000 0.784 19 G HN 0.154 nan 8.290 nan 0.000 0.541 20 L N 1.258 122.493 121.223 0.020 0.000 2.156 20 L HA 0.286 4.626 4.340 -0.000 0.000 0.208 20 L C 2.896 179.847 176.870 0.135 0.000 1.095 20 L CA 1.761 56.640 54.840 0.066 0.000 0.770 20 L CB -0.499 41.564 42.059 0.006 0.000 0.914 20 L HN 0.199 nan 8.230 nan 0.000 0.439 21 A N -1.187 121.702 122.820 0.115 0.000 2.015 21 A HA -0.191 4.128 4.320 -0.000 0.000 0.219 21 A C 2.294 179.951 177.584 0.121 0.000 1.163 21 A CA 1.443 53.553 52.037 0.122 0.000 0.646 21 A CB -0.539 18.534 19.000 0.121 0.000 0.806 21 A HN 0.582 nan 8.150 nan 0.000 0.448 22 E N -0.087 120.174 120.200 0.101 0.000 2.152 22 E HA -0.091 4.259 4.350 -0.000 0.000 0.192 22 E C 1.711 178.392 176.600 0.134 0.000 0.983 22 E CA 1.153 57.611 56.400 0.096 0.000 0.818 22 E CB -0.001 29.735 29.700 0.060 0.000 0.758 22 E HN 0.381 nan 8.360 nan 0.000 0.467 23 V N 0.323 120.333 119.914 0.160 0.000 2.427 23 V HA -0.138 3.981 4.120 -0.000 0.000 0.248 23 V C 2.370 178.689 176.094 0.374 0.000 1.051 23 V CA 1.722 64.152 62.300 0.216 0.000 1.048 23 V CB -0.722 31.195 31.823 0.157 0.000 0.666 23 V HN 0.412 nan 8.190 nan 0.000 0.456 24 G N -0.122 108.900 108.800 0.369 0.000 2.408 24 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.217 24 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.217 24 G C 1.682 176.742 174.900 0.265 0.000 1.150 24 G CA 0.694 45.993 45.100 0.331 0.000 0.776 24 G HN 0.468 nan 8.290 nan 0.000 0.542 25 K N 0.085 120.598 120.400 0.189 0.000 2.097 25 K HA 0.024 4.344 4.320 -0.000 0.000 0.205 25 K C 2.399 179.085 176.600 0.143 0.000 1.050 25 K CA 1.085 57.455 56.287 0.137 0.000 0.938 25 K CB -0.085 32.476 32.500 0.102 0.000 0.718 25 K HN 0.199 nan 8.250 nan 0.000 0.442 26 K N 0.228 120.738 120.400 0.184 0.000 2.097 26 K HA -0.161 4.159 4.320 -0.000 0.000 0.206 26 K C 1.883 178.620 176.600 0.229 0.000 1.049 26 K CA 1.194 57.606 56.287 0.207 0.000 0.933 26 K CB -0.116 32.529 32.500 0.241 0.000 0.717 26 K HN 0.036 nan 8.250 nan 0.000 0.442 27 F N 1.790 121.752 119.950 0.020 0.000 2.113 27 F HA -0.130 4.396 4.527 -0.000 0.000 0.297 27 F C 2.217 177.931 175.800 -0.143 0.000 1.103 27 F CA 1.807 59.633 58.000 -0.291 0.000 1.248 27 F CB -0.249 38.663 39.000 -0.145 0.000 0.999 27 F HN 0.127 nan 8.300 nan 0.000 0.475 28 E N 0.340 120.539 120.200 -0.002 0.000 2.051 28 E HA -0.273 4.077 4.350 -0.000 0.000 0.192 28 E C 2.307 178.847 176.600 -0.101 0.000 0.991 28 E CA 1.196 57.547 56.400 -0.081 0.000 0.799 28 E CB -0.293 29.425 29.700 0.030 0.000 0.748 28 E HN 0.195 nan 8.360 nan 0.000 0.449 29 K N 0.234 120.618 120.400 -0.026 0.000 2.286 29 K HA -0.188 4.132 4.320 -0.000 0.000 0.203 29 K C 0.810 177.391 176.600 -0.033 0.000 1.045 29 K CA 1.561 57.842 56.287 -0.009 0.000 0.935 29 K CB 0.060 32.580 32.500 0.034 0.000 0.737 29 K HN 0.204 nan 8.250 nan 0.000 0.460 30 D N -1.620 118.731 120.400 -0.081 0.000 2.388 30 D HA 0.019 4.659 4.640 -0.000 0.000 0.208 30 D C 1.138 177.327 176.300 -0.186 0.000 1.035 30 D CA 0.777 54.732 54.000 -0.075 0.000 0.875 30 D CB 0.651 41.482 40.800 0.052 0.000 0.984 30 D HN 0.169 nan 8.370 nan 0.000 0.508 31 T N -1.869 112.473 114.554 -0.353 0.000 2.987 31 T HA 0.327 4.676 4.350 -0.000 0.000 0.248 31 T C 1.616 176.176 174.700 -0.234 0.000 0.997 31 T CA 0.579 62.434 62.100 -0.407 0.000 1.013 31 T CB 1.494 69.817 68.868 -0.907 0.000 1.077 31 T HN 0.180 nan 8.240 nan 0.000 0.483 32 G N 1.688 110.377 108.800 -0.185 0.000 2.253 32 G HA2 -0.209 3.751 3.960 -0.000 0.000 0.251 32 G HA3 -0.209 3.751 3.960 -0.000 0.000 0.251 32 G C 0.108 174.965 174.900 -0.072 0.000 0.998 32 G CA -0.237 44.806 45.100 -0.096 0.000 0.621 32 G HN 0.466 nan 8.290 nan 0.000 0.524 33 I N 2.545 123.055 120.570 -0.099 0.000 2.396 33 I HA 0.272 4.441 4.170 -0.000 0.000 0.289 33 I C 1.003 177.153 176.117 0.055 0.000 1.056 33 I CA -0.572 60.724 61.300 -0.006 0.000 1.365 33 I CB 0.771 38.808 38.000 0.060 0.000 1.407 33 I HN 0.523 nan 8.210 nan 0.000 0.509 34 K N 6.173 126.599 120.400 0.044 0.000 2.154 34 K HA 0.522 4.842 4.320 -0.000 0.000 0.264 34 K C -1.186 175.438 176.600 0.040 0.000 1.008 34 K CA -0.535 55.782 56.287 0.050 0.000 0.937 34 K CB 1.361 33.879 32.500 0.028 0.000 1.002 34 K HN 0.299 nan 8.250 nan 0.000 0.469 35 V N 3.136 123.065 119.914 0.025 0.000 2.376 35 V HA 0.217 4.337 4.120 -0.000 0.000 0.287 35 V C -0.824 175.260 176.094 -0.017 0.000 1.015 35 V CA -0.822 61.442 62.300 -0.059 0.000 0.834 35 V CB 1.554 33.275 31.823 -0.170 0.000 1.001 35 V HN 0.956 nan 8.190 nan 0.000 0.428 36 T N 4.450 118.998 114.554 -0.010 0.000 2.743 36 T HA 0.524 4.874 4.350 -0.000 0.000 0.292 36 T C -0.183 174.558 174.700 0.067 0.000 0.972 36 T CA -0.400 61.721 62.100 0.036 0.000 0.967 36 T CB 1.409 70.302 68.868 0.042 0.000 0.926 36 T HN 0.299 nan 8.240 nan 0.000 0.459 37 V N 4.355 124.327 119.914 0.097 0.000 2.347 37 V HA 0.378 4.498 4.120 -0.000 0.000 0.280 37 V C 0.120 176.304 176.094 0.150 0.000 1.021 37 V CA -0.682 61.706 62.300 0.147 0.000 0.847 37 V CB 1.156 33.069 31.823 0.149 0.000 0.990 37 V HN 0.850 nan 8.190 nan 0.000 0.444 38 E N 2.819 123.118 120.200 0.166 0.000 2.244 38 E HA 0.565 4.914 4.350 -0.000 0.000 0.266 38 E C -1.090 175.451 176.600 -0.100 0.000 0.914 38 E CA -0.819 55.573 56.400 -0.013 0.000 0.794 38 E CB 2.004 31.687 29.700 -0.030 0.000 1.210 38 E HN 0.971 nan 8.360 nan 0.000 0.414 39 H N -0.464 118.418 119.070 -0.314 0.000 2.423 39 H HA 0.375 4.931 4.556 -0.000 0.000 0.237 39 H C -2.644 172.466 175.328 -0.363 0.000 1.391 39 H CA -2.279 53.566 56.048 -0.339 0.000 1.453 39 H CB -0.165 29.331 29.762 -0.444 0.000 1.484 39 H HN 0.173 nan 8.280 nan 0.000 0.505 40 P HA 0.120 nan 4.420 nan 0.000 0.279 40 P C -0.148 176.958 177.300 -0.323 0.000 1.252 40 P CA -0.474 62.325 63.100 -0.503 0.000 0.811 40 P CB 1.413 32.658 31.700 -0.759 0.000 1.035 41 D N 1.104 121.361 120.400 -0.238 0.000 2.443 41 D HA -0.031 4.609 4.640 -0.000 0.000 0.239 41 D C 0.104 176.298 176.300 -0.176 0.000 1.136 41 D CA 0.312 54.221 54.000 -0.152 0.000 0.879 41 D CB 0.146 40.876 40.800 -0.116 0.000 1.195 41 D HN 0.315 nan 8.370 nan 0.000 0.443 42 K N 1.797 122.119 120.400 -0.130 0.000 3.177 42 K HA -0.200 4.120 4.320 -0.000 0.000 0.266 42 K C 1.166 177.628 176.600 -0.229 0.000 0.937 42 K CA 0.619 56.812 56.287 -0.157 0.000 0.702 42 K CB -1.383 31.050 32.500 -0.112 0.000 1.365 42 K HN 0.572 nan 8.250 nan 0.000 0.466 43 L N -0.966 120.079 121.223 -0.297 0.000 2.191 43 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 43 L C 2.280 179.024 176.870 -0.210 0.000 1.103 43 L CA 1.622 56.290 54.840 -0.286 0.000 0.769 43 L CB -0.407 41.478 42.059 -0.289 0.000 0.908 43 L HN 0.254 nan 8.230 nan 0.000 0.438 44 E N 0.475 120.338 120.200 -0.563 0.000 2.265 44 E HA -0.217 4.133 4.350 -0.000 0.000 0.196 44 E C 1.281 177.791 176.600 -0.150 0.000 0.996 44 E CA 1.314 57.355 56.400 -0.599 0.000 0.832 44 E CB -0.308 28.665 29.700 -1.212 0.000 0.756 44 E HN 0.721 nan 8.360 nan 0.000 0.491 45 E N 0.976 121.101 120.200 -0.124 0.000 2.290 45 E HA 0.102 4.452 4.350 -0.000 0.000 0.197 45 E C 1.888 178.486 176.600 -0.004 0.000 0.948 45 E CA 0.169 56.547 56.400 -0.037 0.000 0.895 45 E CB 0.028 29.694 29.700 -0.056 0.000 0.865 45 E HN 0.298 nan 8.360 nan 0.000 0.486 46 K N 0.440 120.846 120.400 0.010 0.000 2.097 46 K HA -0.067 4.253 4.320 -0.000 0.000 0.205 46 K C 2.014 178.737 176.600 0.204 0.000 1.050 46 K CA 0.790 57.131 56.287 0.090 0.000 0.938 46 K CB -0.185 32.343 32.500 0.047 0.000 0.718 46 K HN 0.006 nan 8.250 nan 0.000 0.442 47 F N 2.590 122.591 119.950 0.085 0.000 2.051 47 F HA -0.112 4.415 4.527 -0.000 0.000 0.296 47 F C -1.172 174.462 175.800 -0.277 0.000 1.122 47 F CA 1.046 58.974 58.000 -0.120 0.000 1.201 47 F CB -1.044 37.758 39.000 -0.330 0.000 0.978 47 F HN -0.043 nan 8.300 nan 0.000 0.472 48 P HA -0.188 nan 4.420 nan 0.000 0.217 48 P C 1.440 178.575 177.300 -0.275 0.000 1.148 48 P CA 1.590 64.504 63.100 -0.310 0.000 0.828 48 P CB -0.117 31.555 31.700 -0.047 0.000 0.783 49 Q N -0.612 119.079 119.800 -0.181 0.000 1.994 49 Q HA -0.081 4.259 4.340 -0.000 0.000 0.198 49 Q C 2.263 178.152 176.000 -0.185 0.000 0.976 49 Q CA 1.669 57.388 55.803 -0.140 0.000 0.828 49 Q CB -1.503 27.192 28.738 -0.071 0.000 0.894 49 Q HN 0.268 nan 8.270 nan 0.000 0.432 50 V N -1.396 118.398 119.914 -0.200 0.000 2.515 50 V HA -0.007 4.113 4.120 -0.000 0.000 0.250 50 V C 2.185 178.064 176.094 -0.359 0.000 1.058 50 V CA 1.674 63.842 62.300 -0.219 0.000 1.064 50 V CB -1.296 30.444 31.823 -0.139 0.000 0.675 50 V HN 0.186 nan 8.190 nan 0.000 0.461 51 A N 0.748 123.210 122.820 -0.597 0.000 1.929 51 A HA 0.223 4.542 4.320 -0.000 0.000 0.216 51 A C 2.464 179.792 177.584 -0.427 0.000 1.176 51 A CA 1.791 53.413 52.037 -0.691 0.000 0.628 51 A CB -0.939 17.261 19.000 -1.333 0.000 0.816 51 A HN 0.890 nan 8.150 nan 0.000 0.444 52 A N 0.016 122.625 122.820 -0.352 0.000 1.978 52 A HA -0.120 4.200 4.320 -0.000 0.000 0.220 52 A C 2.323 179.805 177.584 -0.171 0.000 1.170 52 A CA 2.371 54.273 52.037 -0.225 0.000 0.636 52 A CB -1.270 17.624 19.000 -0.177 0.000 0.810 52 A HN 0.763 nan 8.150 nan 0.000 0.448 53 T N -4.266 110.185 114.554 -0.171 0.000 3.085 53 T HA 0.367 4.717 4.350 -0.000 0.000 0.263 53 T C 1.275 175.897 174.700 -0.129 0.000 1.127 53 T CA 1.128 63.150 62.100 -0.129 0.000 1.103 53 T CB -0.081 68.719 68.868 -0.113 0.000 0.921 53 T HN 1.757 nan 8.240 nan 0.000 0.510 54 G N 0.709 109.409 108.800 -0.166 0.000 2.167 54 G HA2 -0.068 3.891 3.960 -0.000 0.000 0.194 54 G HA3 -0.068 3.891 3.960 -0.000 0.000 0.194 54 G C -0.614 174.190 174.900 -0.160 0.000 1.027 54 G CA -0.105 44.904 45.100 -0.151 0.000 0.717 54 G HN 0.622 nan 8.290 nan 0.000 0.501 55 D N -1.376 118.898 120.400 -0.210 0.000 2.961 55 D HA 0.789 5.429 4.640 -0.000 0.000 0.257 55 D C 0.942 177.057 176.300 -0.308 0.000 1.211 55 D CA 0.799 54.674 54.000 -0.208 0.000 1.066 55 D CB 0.568 41.272 40.800 -0.160 0.000 1.291 55 D HN 1.378 nan 8.370 nan 0.000 0.629 56 G N -0.157 108.450 108.800 -0.321 0.000 2.660 56 G HA2 -0.065 3.895 3.960 -0.000 0.000 0.215 56 G HA3 -0.065 3.895 3.960 -0.000 0.000 0.215 56 G C -2.673 171.905 174.900 -0.537 0.000 1.345 56 G CA -0.684 44.095 45.100 -0.534 0.000 0.877 56 G HN 0.453 nan 8.290 nan 0.000 0.549 57 P HA 0.305 nan 4.420 nan 0.000 0.276 57 P C 0.159 177.292 177.300 -0.278 0.000 1.244 57 P CA -0.153 62.592 63.100 -0.591 0.000 0.801 57 P CB 0.843 32.007 31.700 -0.893 0.000 1.006 58 D N 0.174 120.461 120.400 -0.189 0.000 2.117 58 D HA -0.065 4.575 4.640 -0.000 0.000 0.198 58 D C 0.817 177.058 176.300 -0.098 0.000 0.982 58 D CA 1.720 55.648 54.000 -0.119 0.000 0.828 58 D CB 0.216 40.953 40.800 -0.105 0.000 0.967 58 D HN 0.323 nan 8.370 nan 0.000 0.464 59 I N -0.422 120.082 120.570 -0.110 0.000 2.533 59 I HA 0.382 4.551 4.170 -0.000 0.000 0.290 59 I C -1.424 174.638 176.117 -0.093 0.000 1.056 59 I CA -0.872 60.365 61.300 -0.105 0.000 1.057 59 I CB 2.602 40.549 38.000 -0.088 0.000 1.240 59 I HN -0.204 nan 8.210 nan 0.000 0.423 60 I N 6.982 127.442 120.570 -0.183 0.000 2.433 60 I HA 0.522 4.692 4.170 -0.000 0.000 0.292 60 I C -1.618 174.559 176.117 0.099 0.000 1.001 60 I CA -0.648 60.606 61.300 -0.077 0.000 1.119 60 I CB 1.149 38.800 38.000 -0.582 0.000 1.289 60 I HN 0.567 nan 8.210 nan 0.000 0.438 61 F N 8.041 128.196 119.950 0.342 0.000 2.385 61 F HA 0.496 5.023 4.527 -0.000 0.000 0.360 61 F C -0.346 175.759 175.800 0.508 0.000 1.122 61 F CA -0.070 58.150 58.000 0.366 0.000 1.090 61 F CB 0.965 40.117 39.000 0.254 0.000 1.150 61 F HN 0.446 nan 8.300 nan 0.000 0.472 62 W N 1.892 123.353 121.300 0.268 0.000 2.982 62 W HA 0.609 5.269 4.660 -0.000 0.000 0.344 62 W C -1.299 175.095 176.519 -0.209 0.000 1.215 62 W CA -1.335 56.099 57.345 0.149 0.000 1.182 62 W CB 1.482 31.192 29.460 0.417 0.000 1.437 62 W HN 0.545 nan 8.180 nan 0.000 0.570 63 A N 1.226 123.724 122.820 -0.535 0.000 2.520 63 A HA 0.040 4.360 4.320 -0.000 0.000 0.235 63 A C 0.918 178.277 177.584 -0.375 0.000 1.065 63 A CA 1.198 52.969 52.037 -0.443 0.000 0.764 63 A CB -0.079 18.603 19.000 -0.531 0.000 1.002 63 A HN 0.805 nan 8.150 nan 0.000 0.502 64 H N 0.728 119.608 119.070 -0.317 0.000 2.421 64 H HA -0.159 4.397 4.556 -0.000 0.000 0.298 64 H C 1.104 176.410 175.328 -0.036 0.000 1.087 64 H CA 1.744 57.636 56.048 -0.261 0.000 1.330 64 H CB -0.450 29.222 29.762 -0.151 0.000 1.388 64 H HN 0.774 nan 8.280 nan 0.000 0.526 65 D N 0.486 120.572 120.400 -0.524 0.000 2.149 65 D HA -0.227 4.413 4.640 -0.000 0.000 0.198 65 D C 2.113 178.373 176.300 -0.067 0.000 0.990 65 D CA 1.240 55.098 54.000 -0.237 0.000 0.839 65 D CB -0.235 40.395 40.800 -0.285 0.000 0.948 65 D HN 0.280 nan 8.370 nan 0.000 0.460 66 R N -1.276 119.222 120.500 -0.004 0.000 2.236 66 R HA 0.121 4.461 4.340 -0.000 0.000 0.208 66 R C 1.243 177.292 176.300 -0.418 0.000 1.036 66 R CA 0.469 56.501 56.100 -0.112 0.000 1.001 66 R CB -0.412 29.957 30.300 0.115 0.000 0.896 66 R HN 0.162 nan 8.270 nan 0.000 0.464 67 F N -1.322 118.410 119.950 -0.364 0.000 2.416 67 F HA 0.258 4.785 4.527 -0.000 0.000 0.296 67 F C 2.223 177.911 175.800 -0.185 0.000 1.099 67 F CA 0.960 58.809 58.000 -0.252 0.000 1.427 67 F CB -0.796 38.224 39.000 0.032 0.000 1.079 67 F HN 0.135 nan 8.300 nan 0.000 0.536 68 G N -0.239 108.577 108.800 0.028 0.000 2.432 68 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.219 68 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.219 68 G C 2.036 176.726 174.900 -0.351 0.000 1.135 68 G CA 0.907 45.948 45.100 -0.097 0.000 0.767 68 G HN 0.494 nan 8.290 nan 0.000 0.550 69 G N 0.048 108.691 108.800 -0.262 0.000 2.394 69 G HA2 -0.119 3.841 3.960 -0.000 0.000 0.214 69 G HA3 -0.119 3.841 3.960 -0.000 0.000 0.214 69 G C 1.584 176.411 174.900 -0.122 0.000 1.176 69 G CA 0.870 45.841 45.100 -0.215 0.000 0.786 69 G HN 0.355 nan 8.290 nan 0.000 0.533 70 Y N 1.521 121.757 120.300 -0.107 0.000 2.207 70 Y HA 0.017 4.567 4.550 -0.000 0.000 0.287 70 Y C 3.112 178.928 175.900 -0.140 0.000 1.156 70 Y CA 0.131 58.175 58.100 -0.093 0.000 1.182 70 Y CB -1.192 37.212 38.460 -0.094 0.000 0.979 70 Y HN 0.269 nan 8.280 nan 0.000 0.521 71 A N -0.124 122.652 122.820 -0.073 0.000 1.877 71 A HA -0.271 4.049 4.320 -0.000 0.000 0.216 71 A C 2.293 179.723 177.584 -0.257 0.000 1.186 71 A CA 1.803 53.740 52.037 -0.166 0.000 0.620 71 A CB -0.900 17.954 19.000 -0.243 0.000 0.822 71 A HN 0.515 nan 8.150 nan 0.000 0.443 72 Q N -0.242 119.259 119.800 -0.498 0.000 2.170 72 Q HA -0.126 4.214 4.340 -0.000 0.000 0.203 72 Q C 1.839 177.799 176.000 -0.067 0.000 0.976 72 Q CA 1.700 57.340 55.803 -0.271 0.000 0.858 72 Q CB -0.104 28.479 28.738 -0.258 0.000 0.907 72 Q HN 0.593 nan 8.270 nan 0.000 0.433 73 S N -0.882 114.782 115.700 -0.060 0.000 2.522 73 S HA 0.111 4.581 4.470 -0.000 0.000 0.227 73 S C 0.904 175.487 174.600 -0.027 0.000 0.986 73 S CA 0.612 58.798 58.200 -0.025 0.000 0.929 73 S CB 0.382 63.576 63.200 -0.009 0.000 0.769 73 S HN 0.693 nan 8.310 nan 0.000 0.529 74 G N 1.254 110.041 108.800 -0.021 0.000 2.212 74 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.255 74 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.255 74 G C 0.372 175.251 174.900 -0.035 0.000 1.062 74 G CA 0.283 45.376 45.100 -0.012 0.000 0.815 74 G HN 0.495 nan 8.290 nan 0.000 0.497 75 L N -1.435 119.769 121.223 -0.032 0.000 2.515 75 L HA 0.428 4.768 4.340 -0.000 0.000 0.223 75 L C 1.328 178.197 176.870 -0.002 0.000 1.079 75 L CA 0.230 55.023 54.840 -0.079 0.000 0.857 75 L CB 0.152 42.117 42.059 -0.156 0.000 1.050 75 L HN 0.225 nan 8.230 nan 0.000 0.476 76 L N 0.492 121.738 121.223 0.039 0.000 2.307 76 L HA 0.592 4.932 4.340 -0.000 0.000 0.284 76 L C 0.250 177.151 176.870 0.051 0.000 1.023 76 L CA -0.597 54.273 54.840 0.051 0.000 0.810 76 L CB 1.697 43.785 42.059 0.049 0.000 1.231 76 L HN -0.058 nan 8.230 nan 0.000 0.423 77 A N 2.981 125.831 122.820 0.051 0.000 2.371 77 A HA 0.303 4.623 4.320 -0.000 0.000 0.257 77 A C -0.046 177.581 177.584 0.072 0.000 1.089 77 A CA -0.422 51.647 52.037 0.053 0.000 0.794 77 A CB 0.149 19.176 19.000 0.045 0.000 1.029 77 A HN 0.756 nan 8.150 nan 0.000 0.488 78 E N 1.148 121.388 120.200 0.067 0.000 2.324 78 E HA 0.291 4.641 4.350 -0.000 0.000 0.271 78 E C -0.153 176.481 176.600 0.056 0.000 1.028 78 E CA 0.069 56.510 56.400 0.068 0.000 0.890 78 E CB 0.471 30.207 29.700 0.060 0.000 1.004 78 E HN 0.599 nan 8.360 nan 0.000 0.431 79 I N -0.085 120.510 120.570 0.042 0.000 2.499 79 I HA 0.378 4.547 4.170 -0.000 0.000 0.296 79 I C 0.079 176.192 176.117 -0.007 0.000 0.992 79 I CA -0.619 60.693 61.300 0.020 0.000 1.297 79 I CB 1.557 39.499 38.000 -0.097 0.000 1.410 79 I HN 0.262 nan 8.210 nan 0.000 0.507 80 T N 1.952 116.517 114.554 0.019 0.000 3.226 80 T HA 0.514 4.864 4.350 -0.000 0.000 0.378 80 T C -2.612 172.096 174.700 0.013 0.000 1.380 80 T CA -1.409 60.691 62.100 0.001 0.000 1.396 80 T CB 0.156 69.031 68.868 0.011 0.000 1.044 80 T HN 0.493 nan 8.240 nan 0.000 0.586 81 P HA 0.308 nan 4.420 nan 0.000 0.286 81 P C -0.040 177.277 177.300 0.029 0.000 1.269 81 P CA -0.367 62.767 63.100 0.057 0.000 0.787 81 P CB 0.802 32.643 31.700 0.235 0.000 0.920 82 D N 2.347 122.789 120.400 0.069 0.000 2.361 82 D HA -0.037 4.603 4.640 -0.000 0.000 0.239 82 D C 1.084 177.413 176.300 0.049 0.000 1.200 82 D CA -0.319 53.711 54.000 0.050 0.000 0.915 82 D CB 1.123 41.960 40.800 0.063 0.000 1.170 82 D HN 0.165 nan 8.370 nan 0.000 0.444 83 K N 1.150 121.551 120.400 0.001 0.000 2.089 83 K HA -0.221 4.098 4.320 -0.000 0.000 0.210 83 K C 1.883 178.490 176.600 0.011 0.000 1.048 83 K CA 2.094 58.366 56.287 -0.025 0.000 0.926 83 K CB -0.706 31.780 32.500 -0.024 0.000 0.714 83 K HN 0.506 nan 8.250 nan 0.000 0.448 84 A N -0.493 122.361 122.820 0.056 0.000 1.969 84 A HA -0.058 4.262 4.320 -0.000 0.000 0.218 84 A C 2.127 179.783 177.584 0.121 0.000 1.169 84 A CA 1.315 53.396 52.037 0.073 0.000 0.635 84 A CB -0.748 18.300 19.000 0.081 0.000 0.810 84 A HN 0.496 nan 8.150 nan 0.000 0.445 85 F N 0.520 120.492 119.950 0.037 0.000 2.187 85 F HA -0.077 4.449 4.527 -0.000 0.000 0.295 85 F C 2.403 178.297 175.800 0.157 0.000 1.091 85 F CA 1.769 59.830 58.000 0.101 0.000 1.308 85 F CB -0.253 38.829 39.000 0.137 0.000 1.030 85 F HN 0.271 nan 8.300 nan 0.000 0.487 86 Q N -0.239 119.613 119.800 0.086 0.000 2.291 86 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 86 Q C 1.188 177.237 176.000 0.082 0.000 0.976 86 Q CA 1.476 57.249 55.803 -0.049 0.000 0.875 86 Q CB -0.226 28.185 28.738 -0.544 0.000 0.927 86 Q HN 0.392 nan 8.270 nan 0.000 0.450 87 D N 0.294 120.693 120.400 -0.002 0.000 2.347 87 D HA -0.051 4.588 4.640 -0.000 0.000 0.215 87 D C 1.068 177.337 176.300 -0.052 0.000 0.976 87 D CA 0.760 54.756 54.000 -0.006 0.000 0.884 87 D CB 0.135 40.924 40.800 -0.018 0.000 0.915 87 D HN 0.142 nan 8.370 nan 0.000 0.526 88 K N -0.342 119.989 120.400 -0.114 0.000 2.365 88 K HA 0.084 4.404 4.320 -0.000 0.000 0.199 88 K C 0.506 176.994 176.600 -0.187 0.000 1.045 88 K CA 0.484 56.661 56.287 -0.183 0.000 0.962 88 K CB 0.462 32.777 32.500 -0.308 0.000 0.759 88 K HN 0.141 nan 8.250 nan 0.000 0.469 89 L N 0.085 121.253 121.223 -0.091 0.000 2.322 89 L HA 0.341 4.681 4.340 -0.000 0.000 0.269 89 L C -0.306 176.523 176.870 -0.068 0.000 1.012 89 L CA -1.383 53.391 54.840 -0.109 0.000 0.815 89 L CB 0.660 42.610 42.059 -0.182 0.000 1.295 89 L HN -0.090 nan 8.230 nan 0.000 0.438 90 Y N 1.407 121.675 120.300 -0.054 0.000 2.544 90 Y HA 0.034 4.584 4.550 -0.000 0.000 0.330 90 Y C -1.431 174.484 175.900 0.026 0.000 1.136 90 Y CA -0.976 57.142 58.100 0.030 0.000 1.417 90 Y CB 0.146 38.648 38.460 0.069 0.000 1.229 90 Y HN 0.419 nan 8.280 nan 0.000 0.532 91 P HA -0.214 nan 4.420 nan 0.000 0.219 91 P C 1.283 178.784 177.300 0.334 0.000 1.146 91 P CA 1.444 64.779 63.100 0.392 0.000 0.808 91 P CB -0.107 31.768 31.700 0.291 0.000 0.779 92 F N -0.454 119.596 119.950 0.165 0.000 2.367 92 F HA -0.055 4.471 4.527 -0.000 0.000 0.298 92 F C 1.876 177.685 175.800 0.015 0.000 1.094 92 F CA 1.285 59.335 58.000 0.083 0.000 1.409 92 F CB -2.043 36.983 39.000 0.044 0.000 1.064 92 F HN -0.145 nan 8.300 nan 0.000 0.528 93 T N -3.063 110.946 114.554 -0.907 0.000 2.915 93 T HA -0.217 4.133 4.350 -0.000 0.000 0.269 93 T C 1.462 175.875 174.700 -0.479 0.000 1.071 93 T CA 1.234 62.834 62.100 -0.832 0.000 1.132 93 T CB -1.183 67.174 68.868 -0.851 0.000 0.878 93 T HN 0.605 nan 8.240 nan 0.000 0.479 94 W N 1.929 123.127 121.300 -0.169 0.000 2.467 94 W HA 0.096 4.756 4.660 -0.000 0.000 0.275 94 W C 2.000 178.491 176.519 -0.046 0.000 1.239 94 W CA 0.172 57.472 57.345 -0.075 0.000 1.266 94 W CB -0.057 29.387 29.460 -0.027 0.000 1.112 94 W HN 0.225 nan 8.180 nan 0.000 0.576 95 D N 0.058 120.548 120.400 0.149 0.000 2.219 95 D HA -0.117 4.523 4.640 -0.000 0.000 0.205 95 D C 2.134 178.416 176.300 -0.031 0.000 0.970 95 D CA 1.475 55.521 54.000 0.077 0.000 0.851 95 D CB -0.489 40.317 40.800 0.009 0.000 0.943 95 D HN 0.179 nan 8.370 nan 0.000 0.488 96 A N 0.686 123.426 122.820 -0.133 0.000 1.970 96 A HA -0.052 4.267 4.320 -0.000 0.000 0.216 96 A C 1.981 179.538 177.584 -0.045 0.000 1.170 96 A CA 0.918 52.790 52.037 -0.276 0.000 0.645 96 A CB -0.121 18.424 19.000 -0.759 0.000 0.816 96 A HN 0.208 nan 8.150 nan 0.000 0.447 97 V N -1.403 118.527 119.914 0.028 0.000 3.170 97 V HA 0.364 4.484 4.120 -0.000 0.000 0.354 97 V C 0.144 176.370 176.094 0.220 0.000 1.350 97 V CA -0.279 62.099 62.300 0.130 0.000 1.244 97 V CB -1.400 30.467 31.823 0.072 0.000 1.222 97 V HN 0.563 nan 8.190 nan 0.000 0.478 98 R N -0.254 120.389 120.500 0.239 0.000 2.388 98 R HA 0.610 4.949 4.340 -0.000 0.000 0.314 98 R C -1.466 175.014 176.300 0.301 0.000 0.959 98 R CA -0.701 55.547 56.100 0.248 0.000 0.851 98 R CB 1.216 31.639 30.300 0.204 0.000 1.168 98 R HN 0.314 nan 8.270 nan 0.000 0.472 99 Y N 3.698 124.096 120.300 0.164 0.000 2.341 99 Y HA 0.245 4.795 4.550 -0.000 0.000 0.337 99 Y C -0.221 175.743 175.900 0.108 0.000 1.014 99 Y CA -0.563 57.628 58.100 0.152 0.000 1.111 99 Y CB 1.246 39.793 38.460 0.144 0.000 1.194 99 Y HN 0.861 nan 8.280 nan 0.000 0.462 100 N N 3.896 122.331 118.700 -0.443 0.000 2.747 100 N HA -0.204 4.535 4.740 -0.000 0.000 0.249 100 N C 0.860 176.311 175.510 -0.098 0.000 1.107 100 N CA 1.511 54.380 53.050 -0.302 0.000 0.707 100 N CB -1.287 37.054 38.487 -0.243 0.000 1.054 100 N HN 1.282 nan 8.380 nan 0.000 0.555 101 G N -1.493 107.276 108.800 -0.052 0.000 2.458 101 G HA2 -0.420 3.539 3.960 -0.000 0.000 0.237 101 G HA3 -0.420 3.539 3.960 -0.000 0.000 0.237 101 G C 0.284 175.199 174.900 0.025 0.000 1.113 101 G CA 1.065 46.156 45.100 -0.016 0.000 0.655 101 G HN 0.673 nan 8.290 nan 0.000 0.513 102 K N 0.831 121.256 120.400 0.041 0.000 2.237 102 K HA 0.597 4.917 4.320 -0.000 0.000 0.270 102 K C 0.288 176.950 176.600 0.104 0.000 1.015 102 K CA -0.549 55.773 56.287 0.060 0.000 0.949 102 K CB 0.295 32.835 32.500 0.067 0.000 0.976 102 K HN 0.117 nan 8.250 nan 0.000 0.472 103 L N 5.121 126.393 121.223 0.083 0.000 2.349 103 L HA 0.211 4.551 4.340 -0.000 0.000 0.275 103 L C 0.709 177.650 176.870 0.118 0.000 1.115 103 L CA 0.413 55.323 54.840 0.117 0.000 0.820 103 L CB 0.854 42.959 42.059 0.077 0.000 1.135 103 L HN 0.760 nan 8.230 nan 0.000 0.445 104 I N -0.365 120.303 120.570 0.163 0.000 4.403 104 I HA 0.706 4.876 4.170 -0.000 0.000 0.331 104 I C 0.406 176.642 176.117 0.199 0.000 1.327 104 I CA 0.035 61.440 61.300 0.176 0.000 1.175 104 I CB 0.124 38.259 38.000 0.225 0.000 1.165 104 I HN 0.395 nan 8.210 nan 0.000 0.413 105 A N -0.228 122.697 122.820 0.174 0.000 2.609 105 A HA 0.751 5.071 4.320 -0.000 0.000 0.291 105 A C -2.000 175.605 177.584 0.034 0.000 1.096 105 A CA -0.441 51.712 52.037 0.193 0.000 0.684 105 A CB 0.585 19.802 19.000 0.360 0.000 1.282 105 A HN 0.118 nan 8.150 nan 0.000 0.412 106 Y N 0.999 121.365 120.300 0.109 0.000 2.367 106 Y HA 0.422 4.972 4.550 -0.000 0.000 0.342 106 Y C -2.193 173.650 175.900 -0.096 0.000 0.979 106 Y CA -1.898 56.235 58.100 0.055 0.000 1.161 106 Y CB 1.067 39.604 38.460 0.128 0.000 1.155 106 Y HN 0.380 nan 8.280 nan 0.000 0.503 107 P HA 0.024 nan 4.420 nan 0.000 0.267 107 P C -0.085 177.163 177.300 -0.088 0.000 1.205 107 P CA 0.370 63.326 63.100 -0.241 0.000 0.765 107 P CB 1.002 32.374 31.700 -0.546 0.000 0.828 108 I N 1.469 122.032 120.570 -0.011 0.000 3.632 108 I HA 0.289 4.459 4.170 -0.000 0.000 0.246 108 I C 0.948 177.091 176.117 0.043 0.000 1.125 108 I CA 0.319 61.665 61.300 0.076 0.000 1.519 108 I CB -1.230 36.896 38.000 0.211 0.000 1.555 108 I HN 0.220 nan 8.210 nan 0.000 0.452 109 A N 1.400 124.237 122.820 0.029 0.000 2.356 109 A HA 0.721 5.041 4.320 -0.000 0.000 0.323 109 A C -0.748 176.830 177.584 -0.011 0.000 1.119 109 A CA -0.349 51.700 52.037 0.021 0.000 0.790 109 A CB 1.672 20.690 19.000 0.029 0.000 1.273 109 A HN -0.014 nan 8.150 nan 0.000 0.452 110 V N 1.161 121.075 119.914 -0.000 0.000 2.459 110 V HA 0.599 4.719 4.120 -0.000 0.000 0.295 110 V C -0.128 175.991 176.094 0.042 0.000 1.029 110 V CA -0.454 61.855 62.300 0.015 0.000 0.874 110 V CB 1.358 33.193 31.823 0.020 0.000 0.985 110 V HN 0.969 nan 8.190 nan 0.000 0.438 111 E N 2.476 122.723 120.200 0.078 0.000 2.275 111 E HA 0.791 5.141 4.350 -0.000 0.000 0.270 111 E C -1.024 175.672 176.600 0.159 0.000 0.882 111 E CA -0.443 56.014 56.400 0.096 0.000 0.758 111 E CB 2.146 31.912 29.700 0.110 0.000 1.195 111 E HN 0.983 nan 8.360 nan 0.000 0.419 112 A N 3.733 126.624 122.820 0.118 0.000 2.610 112 A HA 0.500 4.819 4.320 -0.000 0.000 0.291 112 A C -1.492 176.107 177.584 0.025 0.000 1.086 112 A CA -0.759 51.353 52.037 0.125 0.000 0.677 112 A CB 0.819 19.880 19.000 0.102 0.000 1.278 112 A HN 0.586 nan 8.150 nan 0.000 0.414 113 L N 1.154 122.368 121.223 -0.015 0.000 2.439 113 L HA 0.531 4.870 4.340 -0.000 0.000 0.269 113 L C 0.489 177.330 176.870 -0.049 0.000 1.179 113 L CA 0.152 54.940 54.840 -0.087 0.000 0.828 113 L CB 1.206 43.165 42.059 -0.166 0.000 1.106 113 L HN 0.688 nan 8.230 nan 0.000 0.467 114 S N 1.656 117.336 115.700 -0.033 0.000 2.618 114 S HA 0.468 4.937 4.470 -0.000 0.000 0.277 114 S C -0.800 173.799 174.600 -0.003 0.000 1.138 114 S CA -0.701 57.504 58.200 0.009 0.000 0.844 114 S CB 1.900 65.148 63.200 0.079 0.000 1.127 114 S HN 0.426 nan 8.310 nan 0.000 0.474 115 L N 3.184 124.405 121.223 -0.002 0.000 2.385 115 L HA 0.367 4.707 4.340 -0.000 0.000 0.281 115 L C -1.164 175.743 176.870 0.062 0.000 1.106 115 L CA -0.250 54.585 54.840 -0.008 0.000 0.856 115 L CB 0.029 42.066 42.059 -0.037 0.000 1.186 115 L HN 0.506 nan 8.230 nan 0.000 0.453 116 I N 6.273 126.829 120.570 -0.023 0.000 2.321 116 I HA 0.249 4.419 4.170 -0.000 0.000 0.291 116 I C -0.293 175.824 176.117 0.000 0.000 0.998 116 I CA -0.486 60.764 61.300 -0.083 0.000 1.227 116 I CB 0.695 38.499 38.000 -0.327 0.000 1.368 116 I HN 0.412 nan 8.210 nan 0.000 0.466 117 Y N 3.905 124.298 120.300 0.156 0.000 2.524 117 Y HA 0.545 5.095 4.550 -0.000 0.000 0.344 117 Y C -0.199 175.969 175.900 0.448 0.000 1.012 117 Y CA -1.369 56.920 58.100 0.316 0.000 1.068 117 Y CB 0.913 39.446 38.460 0.122 0.000 1.249 117 Y HN 0.495 nan 8.280 nan 0.000 0.468 118 N N 2.920 121.885 118.700 0.442 0.000 2.411 118 N HA 0.098 4.838 4.740 -0.000 0.000 0.259 118 N C 0.313 175.930 175.510 0.179 0.000 1.103 118 N CA 0.053 53.170 53.050 0.112 0.000 0.954 118 N CB 1.039 39.447 38.487 -0.132 0.000 1.085 118 N HN 0.893 nan 8.380 nan 0.000 0.485 119 K N 2.366 122.820 120.400 0.091 0.000 2.097 119 K HA -0.135 4.184 4.320 -0.000 0.000 0.206 119 K C 0.446 177.093 176.600 0.079 0.000 1.049 119 K CA 1.510 57.872 56.287 0.126 0.000 0.933 119 K CB 0.234 32.750 32.500 0.028 0.000 0.717 119 K HN 0.517 nan 8.250 nan 0.000 0.442 120 D N 0.463 120.880 120.400 0.028 0.000 2.149 120 D HA -0.096 4.544 4.640 -0.000 0.000 0.201 120 D C 1.524 177.830 176.300 0.011 0.000 0.972 120 D CA 0.833 54.837 54.000 0.007 0.000 0.835 120 D CB 0.070 40.859 40.800 -0.019 0.000 0.966 120 D HN -0.026 nan 8.370 nan 0.000 0.476 121 L N -0.709 120.523 121.223 0.014 0.000 2.270 121 L HA 0.211 4.551 4.340 -0.000 0.000 0.210 121 L C 0.160 177.053 176.870 0.038 0.000 1.104 121 L CA 0.618 55.466 54.840 0.014 0.000 0.804 121 L CB 0.218 42.274 42.059 -0.004 0.000 0.937 121 L HN -0.004 nan 8.230 nan 0.000 0.450 122 L N 0.075 121.344 121.223 0.078 0.000 2.628 122 L HA 0.359 4.698 4.340 -0.000 0.000 0.258 122 L C -2.037 174.886 176.870 0.089 0.000 1.027 122 L CA -0.799 54.078 54.840 0.061 0.000 0.910 122 L CB 1.376 43.465 42.059 0.051 0.000 1.157 122 L HN -0.231 nan 8.230 nan 0.000 0.452 123 P HA -0.059 nan 4.420 nan 0.000 0.217 123 P C -0.005 177.284 177.300 -0.019 0.000 1.150 123 P CA 0.821 63.958 63.100 0.061 0.000 0.832 123 P CB 0.186 31.900 31.700 0.023 0.000 0.787 124 N N 0.757 119.395 118.700 -0.102 0.000 2.511 124 N HA 0.246 4.986 4.740 -0.000 0.000 0.249 124 N C -2.624 172.711 175.510 -0.292 0.000 0.971 124 N CA -2.660 50.278 53.050 -0.186 0.000 0.938 124 N CB 0.796 39.215 38.487 -0.113 0.000 1.131 124 N HN -0.050 nan 8.380 nan 0.000 0.505 125 P HA 0.279 nan 4.420 nan 0.000 0.275 125 P C -2.703 174.418 177.300 -0.299 0.000 1.228 125 P CA -1.050 61.737 63.100 -0.522 0.000 0.786 125 P CB 0.191 31.364 31.700 -0.877 0.000 0.927 126 P HA 0.132 nan 4.420 nan 0.000 0.274 126 P C 0.313 177.507 177.300 -0.175 0.000 1.231 126 P CA -0.118 62.877 63.100 -0.175 0.000 0.790 126 P CB 0.860 32.462 31.700 -0.162 0.000 0.951 127 K N 0.072 120.395 120.400 -0.128 0.000 2.379 127 K HA 0.142 4.462 4.320 -0.000 0.000 0.194 127 K C 0.530 177.077 176.600 -0.087 0.000 1.031 127 K CA 0.684 56.908 56.287 -0.105 0.000 1.037 127 K CB -0.148 32.307 32.500 -0.076 0.000 0.824 127 K HN 0.496 nan 8.250 nan 0.000 0.516 128 T N -1.302 113.200 114.554 -0.087 0.000 2.907 128 T HA 0.273 4.623 4.350 -0.000 0.000 0.292 128 T C 0.158 174.838 174.700 -0.033 0.000 1.043 128 T CA -0.772 61.314 62.100 -0.023 0.000 1.003 128 T CB 1.433 70.303 68.868 0.003 0.000 1.084 128 T HN 0.108 nan 8.240 nan 0.000 0.483 129 W N 0.581 121.862 121.300 -0.032 0.000 2.518 129 W HA 0.115 4.775 4.660 -0.000 0.000 0.273 129 W C 1.987 178.534 176.519 0.047 0.000 1.247 129 W CA 0.348 57.677 57.345 -0.028 0.000 1.288 129 W CB -0.036 29.319 29.460 -0.176 0.000 1.107 129 W HN 0.756 nan 8.180 nan 0.000 0.586 130 E N 0.301 120.631 120.200 0.216 0.000 2.268 130 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 130 E C 1.520 178.284 176.600 0.274 0.000 0.995 130 E CA 1.423 57.999 56.400 0.294 0.000 0.836 130 E CB -0.295 29.489 29.700 0.141 0.000 0.763 130 E HN 0.489 nan 8.360 nan 0.000 0.491 131 E N -0.059 120.233 120.200 0.153 0.000 2.444 131 E HA 0.025 4.375 4.350 -0.000 0.000 0.191 131 E C 1.048 177.673 176.600 0.042 0.000 1.041 131 E CA -0.078 56.367 56.400 0.075 0.000 0.883 131 E CB 0.198 29.909 29.700 0.017 0.000 1.024 131 E HN 0.103 nan 8.360 nan 0.000 0.470 132 I N 1.654 122.284 120.570 0.099 0.000 2.233 132 I HA -0.068 4.101 4.170 -0.000 0.000 0.243 132 I C -0.519 175.532 176.117 -0.109 0.000 1.093 132 I CA 0.199 61.515 61.300 0.026 0.000 1.380 132 I CB -2.171 35.904 38.000 0.126 0.000 1.067 132 I HN 0.082 nan 8.210 nan 0.000 0.413 133 P HA -0.130 nan 4.420 nan 0.000 0.216 133 P C 1.708 178.828 177.300 -0.300 0.000 1.150 133 P CA 2.049 64.844 63.100 -0.509 0.000 0.843 133 P CB 0.011 31.645 31.700 -0.110 0.000 0.787 134 A N -1.228 121.536 122.820 -0.093 0.000 1.930 134 A HA -0.149 4.171 4.320 -0.000 0.000 0.217 134 A C 2.059 179.611 177.584 -0.052 0.000 1.175 134 A CA 1.406 53.419 52.037 -0.040 0.000 0.627 134 A CB -1.525 17.473 19.000 -0.003 0.000 0.815 134 A HN 0.090 nan 8.150 nan 0.000 0.443 135 L N -0.303 120.878 121.223 -0.069 0.000 2.109 135 L HA -0.087 4.253 4.340 -0.000 0.000 0.207 135 L C 2.043 178.881 176.870 -0.052 0.000 1.086 135 L CA 2.149 56.957 54.840 -0.054 0.000 0.760 135 L CB -0.562 41.465 42.059 -0.053 0.000 0.910 135 L HN 0.503 nan 8.230 nan 0.000 0.437 136 D N -0.798 119.538 120.400 -0.106 0.000 2.144 136 D HA -0.226 4.414 4.640 -0.000 0.000 0.200 136 D C 2.198 178.508 176.300 0.016 0.000 0.978 136 D CA 0.793 54.760 54.000 -0.056 0.000 0.833 136 D CB 0.161 40.885 40.800 -0.126 0.000 0.961 136 D HN 0.003 nan 8.370 nan 0.000 0.470 137 K N 0.978 121.381 120.400 0.004 0.000 2.032 137 K HA -0.230 4.090 4.320 -0.000 0.000 0.209 137 K C 1.725 178.346 176.600 0.036 0.000 1.048 137 K CA 2.087 58.411 56.287 0.062 0.000 0.927 137 K CB -0.422 32.113 32.500 0.058 0.000 0.712 137 K HN 0.345 nan 8.250 nan 0.000 0.441 138 E N -0.420 119.789 120.200 0.014 0.000 2.435 138 E HA -0.022 4.327 4.350 -0.000 0.000 0.195 138 E C 1.728 178.335 176.600 0.012 0.000 1.029 138 E CA 0.779 57.186 56.400 0.011 0.000 0.865 138 E CB -0.150 29.552 29.700 0.002 0.000 0.833 138 E HN 0.341 nan 8.360 nan 0.000 0.510 139 L N -0.003 121.229 121.223 0.015 0.000 2.408 139 L HA 0.138 4.478 4.340 -0.000 0.000 0.215 139 L C 2.029 178.914 176.870 0.025 0.000 1.081 139 L CA 0.176 55.026 54.840 0.018 0.000 0.840 139 L CB 0.063 42.133 42.059 0.019 0.000 1.002 139 L HN -0.028 nan 8.230 nan 0.000 0.468 140 K N 0.482 120.905 120.400 0.037 0.000 2.148 140 K HA -0.038 4.282 4.320 -0.000 0.000 0.204 140 K C 2.081 178.697 176.600 0.026 0.000 1.050 140 K CA 1.283 57.594 56.287 0.039 0.000 0.942 140 K CB -0.210 32.325 32.500 0.058 0.000 0.724 140 K HN 0.245 nan 8.250 nan 0.000 0.446 141 A N 1.430 124.263 122.820 0.022 0.000 1.969 141 A HA -0.128 4.192 4.320 -0.000 0.000 0.218 141 A C 1.667 179.257 177.584 0.010 0.000 1.169 141 A CA 1.298 53.344 52.037 0.015 0.000 0.635 141 A CB -0.162 18.846 19.000 0.014 0.000 0.810 141 A HN 0.211 nan 8.150 nan 0.000 0.445 142 K N -1.004 119.402 120.400 0.010 0.000 2.469 142 K HA 0.271 4.590 4.320 -0.000 0.000 0.201 142 K C 0.845 177.448 176.600 0.005 0.000 1.028 142 K CA 0.377 56.667 56.287 0.005 0.000 1.170 142 K CB -0.147 32.355 32.500 0.003 0.000 0.874 142 K HN 0.588 nan 8.250 nan 0.000 0.507 143 G N 1.694 110.499 108.800 0.008 0.000 2.153 143 G HA2 -0.258 3.702 3.960 -0.000 0.000 0.252 143 G HA3 -0.258 3.702 3.960 -0.000 0.000 0.252 143 G C -0.054 174.852 174.900 0.009 0.000 0.994 143 G CA 0.471 45.576 45.100 0.008 0.000 0.698 143 G HN 0.151 nan 8.290 nan 0.000 0.521 144 K N -0.267 120.142 120.400 0.014 0.000 2.331 144 K HA 0.842 5.162 4.320 -0.000 0.000 0.238 144 K C 0.220 176.840 176.600 0.033 0.000 1.058 144 K CA -0.005 56.293 56.287 0.018 0.000 0.871 144 K CB 1.670 34.177 32.500 0.011 0.000 1.292 144 K HN 0.687 nan 8.250 nan 0.000 0.470 145 S N -1.691 114.035 115.700 0.043 0.000 2.570 145 S HA 0.652 5.122 4.470 -0.000 0.000 0.286 145 S C 0.520 175.160 174.600 0.067 0.000 1.099 145 S CA -0.387 57.850 58.200 0.060 0.000 0.913 145 S CB 1.890 65.132 63.200 0.069 0.000 1.085 145 S HN 0.576 nan 8.310 nan 0.000 0.480 146 A N 1.119 123.976 122.820 0.062 0.000 1.823 146 A HA 0.392 4.712 4.320 -0.000 0.000 0.214 146 A C 0.605 178.244 177.584 0.092 0.000 1.225 146 A CA 0.989 53.058 52.037 0.054 0.000 0.604 146 A CB -0.768 18.237 19.000 0.008 0.000 0.878 146 A HN 0.930 nan 8.150 nan 0.000 0.450 147 L N -1.043 120.244 121.223 0.107 0.000 2.341 147 L HA 0.745 5.085 4.340 -0.000 0.000 0.278 147 L C -0.688 176.299 176.870 0.195 0.000 1.005 147 L CA -0.097 54.840 54.840 0.163 0.000 0.818 147 L CB 1.632 43.787 42.059 0.160 0.000 1.259 147 L HN 0.476 nan 8.230 nan 0.000 0.418 148 M N 6.230 125.962 119.600 0.219 0.000 2.149 148 M HA 0.456 4.936 4.480 -0.000 0.000 0.273 148 M C -1.718 174.701 176.300 0.199 0.000 0.972 148 M CA -0.417 54.967 55.300 0.139 0.000 0.984 148 M CB 1.172 33.825 32.600 0.088 0.000 1.699 148 M HN 0.633 nan 8.290 nan 0.000 0.462 149 F N 1.418 121.401 119.950 0.055 0.000 2.706 149 F HA 0.658 5.185 4.527 -0.000 0.000 0.328 149 F C -0.574 175.208 175.800 -0.030 0.000 1.123 149 F CA -1.308 56.706 58.000 0.022 0.000 0.978 149 F CB 0.651 39.734 39.000 0.139 0.000 1.404 149 F HN 0.403 nan 8.300 nan 0.000 0.497 150 N N 1.192 119.898 118.700 0.011 0.000 2.406 150 N HA 0.151 4.891 4.740 -0.000 0.000 0.265 150 N C -0.004 175.500 175.510 -0.010 0.000 1.203 150 N CA 0.111 53.061 53.050 -0.166 0.000 0.945 150 N CB 0.585 38.734 38.487 -0.563 0.000 1.165 150 N HN 0.756 nan 8.380 nan 0.000 0.485 151 L N 2.635 123.772 121.223 -0.143 0.000 2.477 151 L HA 0.112 4.452 4.340 -0.000 0.000 0.220 151 L C 2.188 179.088 176.870 0.049 0.000 1.106 151 L CA 0.460 55.256 54.840 -0.074 0.000 0.851 151 L CB -0.091 41.856 42.059 -0.187 0.000 0.994 151 L HN 0.533 nan 8.230 nan 0.000 0.462 152 Q N -0.124 119.700 119.800 0.040 0.000 2.123 152 Q HA -0.072 4.268 4.340 -0.000 0.000 0.199 152 Q C 0.493 176.567 176.000 0.123 0.000 0.966 152 Q CA 0.803 56.641 55.803 0.057 0.000 0.845 152 Q CB 0.079 28.837 28.738 0.034 0.000 0.907 152 Q HN 0.285 nan 8.270 nan 0.000 0.439 153 E N 1.089 121.418 120.200 0.214 0.000 2.156 153 E HA 0.113 4.463 4.350 -0.000 0.000 0.279 153 E C -1.838 175.043 176.600 0.469 0.000 0.965 153 E CA -2.522 54.072 56.400 0.324 0.000 0.789 153 E CB 1.507 31.443 29.700 0.394 0.000 1.098 153 E HN -0.155 nan 8.360 nan 0.000 0.397 154 P HA -0.191 nan 4.420 nan 0.000 0.222 154 P C 0.959 178.673 177.300 0.690 0.000 1.147 154 P CA 0.902 64.290 63.100 0.481 0.000 0.790 154 P CB 0.069 31.981 31.700 0.353 0.000 0.780 155 Y N 0.070 120.742 120.300 0.619 0.000 2.224 155 Y HA -0.168 4.382 4.550 -0.000 0.000 0.289 155 Y C 1.974 178.128 175.900 0.424 0.000 1.146 155 Y CA 1.581 60.028 58.100 0.579 0.000 1.182 155 Y CB -0.889 37.730 38.460 0.265 0.000 0.983 155 Y HN -0.238 nan 8.280 nan 0.000 0.524 156 F N -0.569 119.631 119.950 0.416 0.000 2.335 156 F HA -0.067 4.459 4.527 -0.000 0.000 0.296 156 F C 2.590 178.558 175.800 0.280 0.000 1.091 156 F CA 1.561 59.746 58.000 0.307 0.000 1.399 156 F CB -0.772 38.535 39.000 0.511 0.000 1.067 156 F HN 0.093 nan 8.300 nan 0.000 0.520 157 T N -3.150 111.751 114.554 0.578 0.000 3.067 157 T HA -0.175 4.175 4.350 -0.000 0.000 0.261 157 T C 1.918 176.765 174.700 0.245 0.000 1.110 157 T CA 0.221 62.588 62.100 0.446 0.000 1.113 157 T CB -0.740 68.367 68.868 0.399 0.000 0.917 157 T HN 0.492 nan 8.240 nan 0.000 0.499 158 W N 2.729 124.083 121.300 0.090 0.000 2.358 158 W HA -0.049 4.611 4.660 -0.000 0.000 0.303 158 W C -1.584 174.841 176.519 -0.157 0.000 1.208 158 W CA 0.936 58.268 57.345 -0.022 0.000 1.274 158 W CB -1.035 28.439 29.460 0.022 0.000 1.138 158 W HN 0.277 nan 8.180 nan 0.000 0.515 159 P HA -0.270 nan 4.420 nan 0.000 0.217 159 P C 1.995 179.100 177.300 -0.325 0.000 1.158 159 P CA 1.899 64.879 63.100 -0.201 0.000 0.887 159 P CB -0.601 31.052 31.700 -0.078 0.000 0.792 160 L N -1.227 119.749 121.223 -0.412 0.000 2.131 160 L HA -0.058 4.282 4.340 -0.000 0.000 0.206 160 L C 2.138 178.581 176.870 -0.713 0.000 1.087 160 L CA 1.642 56.018 54.840 -0.773 0.000 0.767 160 L CB -0.838 40.490 42.059 -1.218 0.000 0.917 160 L HN -0.042 nan 8.230 nan 0.000 0.441 161 I N 0.371 120.584 120.570 -0.595 0.000 2.252 161 I HA -0.203 3.967 4.170 -0.000 0.000 0.245 161 I C 2.588 178.252 176.117 -0.756 0.000 1.102 161 I CA 1.154 62.086 61.300 -0.613 0.000 1.385 161 I CB -0.347 37.346 38.000 -0.513 0.000 1.064 161 I HN 0.244 nan 8.210 nan 0.000 0.414 162 A N 0.408 122.607 122.820 -1.034 0.000 2.169 162 A HA 0.170 4.490 4.320 -0.000 0.000 0.212 162 A C 2.458 179.800 177.584 -0.403 0.000 1.153 162 A CA 1.007 52.511 52.037 -0.889 0.000 0.756 162 A CB -0.478 17.816 19.000 -1.177 0.000 0.813 162 A HN 0.377 nan 8.150 nan 0.000 0.471 163 A N 0.385 123.009 122.820 -0.327 0.000 1.883 163 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 163 A C 1.852 179.409 177.584 -0.045 0.000 1.186 163 A CA 2.184 54.139 52.037 -0.135 0.000 0.624 163 A CB -0.533 18.423 19.000 -0.074 0.000 0.822 163 A HN 0.454 nan 8.150 nan 0.000 0.444 164 D N -2.495 117.908 120.400 0.005 0.000 2.289 164 D HA 0.214 4.854 4.640 -0.000 0.000 0.207 164 D C 1.114 177.406 176.300 -0.014 0.000 0.966 164 D CA 1.489 55.502 54.000 0.021 0.000 0.868 164 D CB 0.138 41.014 40.800 0.127 0.000 0.943 164 D HN 0.473 nan 8.370 nan 0.000 0.514 165 G N -1.356 107.425 108.800 -0.031 0.000 4.251 165 G HA2 0.114 4.074 3.960 -0.000 0.000 0.221 165 G HA3 0.114 4.074 3.960 -0.000 0.000 0.221 165 G C 0.515 175.462 174.900 0.077 0.000 0.836 165 G CA -0.116 45.005 45.100 0.034 0.000 1.033 165 G HN 0.422 nan 8.290 nan 0.000 0.759 166 G N 0.281 109.029 108.800 -0.087 0.000 2.467 166 G HA2 0.687 4.647 3.960 -0.000 0.000 0.257 166 G HA3 0.687 4.647 3.960 -0.000 0.000 0.257 166 G C -0.452 174.514 174.900 0.111 0.000 1.227 166 G CA -0.114 44.886 45.100 -0.167 0.000 0.835 166 G HN 1.278 nan 8.290 nan 0.000 0.556 167 Y N -2.009 118.447 120.300 0.261 0.000 2.565 167 Y HA 0.656 5.205 4.550 -0.000 0.000 0.330 167 Y C 0.636 176.758 175.900 0.369 0.000 1.150 167 Y CA -0.787 57.549 58.100 0.395 0.000 1.055 167 Y CB 0.681 39.264 38.460 0.206 0.000 1.337 167 Y HN 0.712 nan 8.280 nan 0.000 0.457 168 A N 2.076 125.053 122.820 0.262 0.000 1.821 168 A HA 0.243 4.563 4.320 -0.000 0.000 0.215 168 A C -0.260 177.030 177.584 -0.490 0.000 1.214 168 A CA 1.382 53.159 52.037 -0.434 0.000 0.608 168 A CB -0.476 18.096 19.000 -0.714 0.000 0.862 168 A HN 0.603 nan 8.150 nan 0.000 0.448 169 F N -1.521 118.583 119.950 0.256 0.000 2.556 169 F HA 0.515 5.041 4.527 -0.000 0.000 0.314 169 F C -0.059 176.073 175.800 0.554 0.000 1.106 169 F CA -1.045 57.188 58.000 0.388 0.000 0.911 169 F CB 1.760 40.888 39.000 0.214 0.000 1.190 169 F HN 0.012 nan 8.300 nan 0.000 0.448 170 K N 2.140 122.909 120.400 0.616 0.000 2.451 170 K HA 0.073 4.393 4.320 -0.000 0.000 0.280 170 K C -1.545 175.239 176.600 0.307 0.000 1.020 170 K CA 0.229 56.652 56.287 0.228 0.000 1.008 170 K CB 0.142 32.685 32.500 0.072 0.000 0.917 170 K HN 0.650 nan 8.250 nan 0.000 0.478 171 Y N 3.590 123.892 120.300 0.003 0.000 2.353 171 Y HA 0.108 4.658 4.550 -0.000 0.000 0.340 171 Y C 0.948 176.770 175.900 -0.130 0.000 0.972 171 Y CA -0.387 57.608 58.100 -0.176 0.000 1.157 171 Y CB 1.284 39.580 38.460 -0.273 0.000 1.157 171 Y HN 0.927 nan 8.280 nan 0.000 0.495 172 E N 3.708 123.645 120.200 -0.439 0.000 2.005 172 E HA -0.187 4.163 4.350 -0.000 0.000 0.191 172 E C 0.529 176.897 176.600 -0.386 0.000 0.987 172 E CA 2.693 58.899 56.400 -0.323 0.000 0.814 172 E CB 0.195 29.745 29.700 -0.249 0.000 0.772 172 E HN 0.865 nan 8.360 nan 0.000 0.453 173 N N -3.231 115.106 118.700 -0.606 0.000 2.003 173 N HA 0.144 4.884 4.740 -0.000 0.000 0.271 173 N C 1.001 176.224 175.510 -0.479 0.000 1.166 173 N CA 0.697 53.498 53.050 -0.415 0.000 0.760 173 N CB 0.021 38.385 38.487 -0.204 0.000 1.607 173 N HN 0.230 nan 8.380 nan 0.000 0.588 174 G N -1.078 107.367 108.800 -0.591 0.000 3.531 174 G HA2 0.286 4.246 3.960 -0.000 0.000 0.212 174 G HA3 0.286 4.246 3.960 -0.000 0.000 0.212 174 G C -0.524 174.176 174.900 -0.334 0.000 1.146 174 G CA -0.047 44.860 45.100 -0.322 0.000 0.916 174 G HN 0.274 nan 8.290 nan 0.000 0.637 175 K N 0.563 120.628 120.400 -0.558 0.000 2.501 175 K HA 0.604 4.924 4.320 -0.000 0.000 0.252 175 K C -1.319 175.102 176.600 -0.298 0.000 0.934 175 K CA -1.014 55.105 56.287 -0.280 0.000 0.797 175 K CB 1.178 33.576 32.500 -0.171 0.000 1.270 175 K HN 0.018 nan 8.250 nan 0.000 0.431 176 Y N 0.891 121.223 120.300 0.053 0.000 2.330 176 Y HA 0.189 4.739 4.550 -0.000 0.000 0.341 176 Y C 0.488 176.420 175.900 0.054 0.000 1.278 176 Y CA 0.259 58.440 58.100 0.135 0.000 1.453 176 Y CB 0.724 39.274 38.460 0.151 0.000 1.342 176 Y HN 0.526 nan 8.280 nan 0.000 0.590 177 D N 1.687 122.269 120.400 0.302 0.000 2.460 177 D HA 0.178 4.818 4.640 -0.000 0.000 0.232 177 D C 0.663 177.149 176.300 0.309 0.000 1.079 177 D CA -0.386 53.747 54.000 0.221 0.000 0.864 177 D CB 0.314 41.222 40.800 0.179 0.000 1.048 177 D HN 0.520 nan 8.370 nan 0.000 0.523 178 I N 1.301 121.986 120.570 0.192 0.000 2.454 178 I HA -0.122 4.048 4.170 -0.000 0.000 0.254 178 I C 2.049 178.358 176.117 0.319 0.000 1.156 178 I CA 0.652 62.081 61.300 0.216 0.000 1.433 178 I CB -0.134 37.893 38.000 0.044 0.000 1.082 178 I HN 0.159 nan 8.210 nan 0.000 0.432 179 K N 1.548 122.081 120.400 0.222 0.000 2.026 179 K HA -0.179 4.141 4.320 -0.000 0.000 0.208 179 K C 0.299 177.026 176.600 0.211 0.000 1.048 179 K CA 1.405 57.802 56.287 0.183 0.000 0.929 179 K CB -0.406 32.172 32.500 0.131 0.000 0.713 179 K HN 0.323 nan 8.250 nan 0.000 0.439 180 D N 1.408 121.966 120.400 0.264 0.000 2.393 180 D HA 0.129 4.769 4.640 -0.000 0.000 0.232 180 D C -1.249 175.249 176.300 0.330 0.000 1.192 180 D CA -0.105 54.069 54.000 0.290 0.000 0.882 180 D CB 0.539 41.523 40.800 0.306 0.000 1.038 180 D HN -0.196 nan 8.370 nan 0.000 0.499 181 V N 2.425 122.412 119.914 0.121 0.000 2.495 181 V HA 0.607 4.727 4.120 -0.000 0.000 0.298 181 V C 1.072 176.950 176.094 -0.360 0.000 1.031 181 V CA -0.923 61.287 62.300 -0.151 0.000 0.871 181 V CB 2.046 33.759 31.823 -0.185 0.000 0.988 181 V HN 0.568 nan 8.190 nan 0.000 0.432 182 G N 2.236 110.507 108.800 -0.881 0.000 4.637 182 G HA2 0.399 4.359 3.960 -0.000 0.000 0.308 182 G HA3 0.399 4.359 3.960 -0.000 0.000 0.308 182 G C 0.570 175.243 174.900 -0.380 0.000 1.377 182 G CA 0.400 44.834 45.100 -1.109 0.000 1.176 182 G HN 0.823 nan 8.290 nan 0.000 0.601 183 V N -2.755 117.076 119.914 -0.139 0.000 3.523 183 V HA 0.287 4.407 4.120 -0.000 0.000 0.255 183 V C 0.440 176.526 176.094 -0.013 0.000 1.226 183 V CA 0.670 62.997 62.300 0.045 0.000 1.092 183 V CB 0.752 32.638 31.823 0.106 0.000 0.817 183 V HN 0.196 nan 8.190 nan 0.000 0.458 184 D N 2.987 123.358 120.400 -0.047 0.000 2.590 184 D HA 0.352 4.992 4.640 -0.000 0.000 0.280 184 D C -0.378 175.905 176.300 -0.027 0.000 1.197 184 D CA -0.122 53.862 54.000 -0.027 0.000 0.967 184 D CB -0.124 40.668 40.800 -0.014 0.000 0.987 184 D HN 0.767 nan 8.370 nan 0.000 0.508 185 N N 0.125 118.808 118.700 -0.029 0.000 2.927 185 N HA 0.275 5.015 4.740 -0.000 0.000 0.248 185 N C 0.722 176.229 175.510 -0.006 0.000 1.443 185 N CA -0.372 52.672 53.050 -0.010 0.000 0.870 185 N CB 0.754 39.239 38.487 -0.003 0.000 1.444 185 N HN -0.024 nan 8.380 nan 0.000 0.519 186 A N 0.357 123.183 122.820 0.010 0.000 1.927 186 A HA -0.057 4.263 4.320 -0.000 0.000 0.220 186 A C 1.918 179.507 177.584 0.010 0.000 1.185 186 A CA 2.752 54.797 52.037 0.012 0.000 0.639 186 A CB -1.618 17.391 19.000 0.016 0.000 0.820 186 A HN 0.878 nan 8.150 nan 0.000 0.451 187 G N -0.846 107.956 108.800 0.003 0.000 2.433 187 G HA2 0.001 3.961 3.960 -0.000 0.000 0.216 187 G HA3 0.001 3.961 3.960 -0.000 0.000 0.216 187 G C 1.781 176.642 174.900 -0.064 0.000 1.186 187 G CA 1.579 46.672 45.100 -0.012 0.000 0.779 187 G HN 0.897 nan 8.290 nan 0.000 0.543 188 A N 0.570 123.327 122.820 -0.104 0.000 1.930 188 A HA 0.049 4.368 4.320 -0.000 0.000 0.217 188 A C 2.305 179.829 177.584 -0.100 0.000 1.175 188 A CA 1.930 53.870 52.037 -0.161 0.000 0.627 188 A CB -0.302 18.624 19.000 -0.123 0.000 0.815 188 A HN 0.388 nan 8.150 nan 0.000 0.443 189 K N -0.270 120.103 120.400 -0.045 0.000 2.057 189 K HA -0.024 4.296 4.320 -0.000 0.000 0.206 189 K C 2.274 178.874 176.600 0.001 0.000 1.050 189 K CA 1.104 57.380 56.287 -0.018 0.000 0.935 189 K CB -0.285 32.216 32.500 0.000 0.000 0.715 189 K HN 0.430 nan 8.250 nan 0.000 0.439 190 A N 1.119 123.961 122.820 0.037 0.000 1.930 190 A HA -0.053 4.267 4.320 -0.000 0.000 0.217 190 A C 2.363 179.984 177.584 0.062 0.000 1.175 190 A CA 1.777 53.897 52.037 0.139 0.000 0.627 190 A CB -1.090 18.046 19.000 0.227 0.000 0.815 190 A HN 0.415 nan 8.150 nan 0.000 0.443 191 G N -0.071 108.648 108.800 -0.135 0.000 2.453 191 G HA2 -0.176 3.784 3.960 -0.000 0.000 0.215 191 G HA3 -0.176 3.784 3.960 -0.000 0.000 0.215 191 G C 1.481 176.182 174.900 -0.333 0.000 1.201 191 G CA 1.215 46.022 45.100 -0.487 0.000 0.784 191 G HN 0.440 nan 8.290 nan 0.000 0.545 192 L N 0.920 122.035 121.223 -0.179 0.000 2.131 192 L HA 0.009 4.349 4.340 -0.000 0.000 0.210 192 L C 2.991 179.828 176.870 -0.054 0.000 1.092 192 L CA 2.272 57.053 54.840 -0.099 0.000 0.759 192 L CB -0.734 41.292 42.059 -0.056 0.000 0.903 192 L HN 0.209 nan 8.230 nan 0.000 0.435 193 T N -1.052 113.489 114.554 -0.022 0.000 2.788 193 T HA -0.224 4.126 4.350 -0.000 0.000 0.268 193 T C 1.635 176.354 174.700 0.032 0.000 1.044 193 T CA 1.833 63.944 62.100 0.019 0.000 1.139 193 T CB -0.477 68.428 68.868 0.061 0.000 0.867 193 T HN 0.331 nan 8.240 nan 0.000 0.454 194 F N 0.959 120.834 119.950 -0.124 0.000 2.206 194 F HA 0.093 4.620 4.527 -0.000 0.000 0.298 194 F C 1.934 177.664 175.800 -0.117 0.000 1.090 194 F CA 0.446 58.372 58.000 -0.124 0.000 1.323 194 F CB -0.269 38.542 39.000 -0.316 0.000 1.028 194 F HN 0.008 nan 8.300 nan 0.000 0.492 195 L N -0.290 120.921 121.223 -0.020 0.000 2.017 195 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 195 L C 2.179 179.023 176.870 -0.043 0.000 1.073 195 L CA 1.602 56.433 54.840 -0.015 0.000 0.745 195 L CB -0.784 41.259 42.059 -0.027 0.000 0.894 195 L HN 0.016 nan 8.230 nan 0.000 0.432 196 V N -0.443 119.437 119.914 -0.057 0.000 2.427 196 V HA -0.260 3.860 4.120 -0.000 0.000 0.248 196 V C 2.188 178.230 176.094 -0.088 0.000 1.051 196 V CA 1.792 64.056 62.300 -0.058 0.000 1.048 196 V CB -0.777 31.020 31.823 -0.043 0.000 0.666 196 V HN 0.442 nan 8.190 nan 0.000 0.456 197 D N 0.173 120.491 120.400 -0.137 0.000 2.144 197 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 197 D C 2.048 178.238 176.300 -0.182 0.000 0.984 197 D CA 1.120 55.009 54.000 -0.185 0.000 0.834 197 D CB -0.213 40.416 40.800 -0.286 0.000 0.955 197 D HN 0.345 nan 8.370 nan 0.000 0.465 198 L N 0.065 121.177 121.223 -0.184 0.000 2.275 198 L HA -0.069 4.271 4.340 -0.000 0.000 0.215 198 L C 2.108 178.975 176.870 -0.006 0.000 1.119 198 L CA 0.500 55.328 54.840 -0.019 0.000 0.790 198 L CB -0.116 41.987 42.059 0.074 0.000 0.919 198 L HN 0.056 nan 8.230 nan 0.000 0.443 199 I N -1.089 119.449 120.570 -0.054 0.000 2.494 199 I HA -0.150 4.020 4.170 -0.000 0.000 0.250 199 I C 2.374 178.435 176.117 -0.093 0.000 1.112 199 I CA 0.656 61.918 61.300 -0.064 0.000 1.438 199 I CB -0.193 37.773 38.000 -0.057 0.000 1.111 199 I HN 0.044 nan 8.210 nan 0.000 0.431 200 K N 1.116 121.458 120.400 -0.097 0.000 2.063 200 K HA -0.132 4.188 4.320 -0.000 0.000 0.208 200 K C 1.229 177.743 176.600 -0.144 0.000 1.048 200 K CA 1.413 57.639 56.287 -0.100 0.000 0.928 200 K CB -0.231 32.218 32.500 -0.085 0.000 0.713 200 K HN 0.294 nan 8.250 nan 0.000 0.442 201 N N 1.046 119.618 118.700 -0.213 0.000 2.434 201 N HA -0.025 4.715 4.740 -0.000 0.000 0.196 201 N C -0.434 174.738 175.510 -0.564 0.000 1.183 201 N CA 0.406 53.231 53.050 -0.375 0.000 0.849 201 N CB 0.537 38.772 38.487 -0.421 0.000 0.992 201 N HN 0.070 nan 8.380 nan 0.000 0.460 202 K N -0.269 119.939 120.400 -0.321 0.000 3.209 202 K HA -0.193 4.127 4.320 -0.000 0.000 0.289 202 K C 0.231 176.728 176.600 -0.172 0.000 1.191 202 K CA 0.592 56.754 56.287 -0.210 0.000 0.851 202 K CB -1.968 30.439 32.500 -0.156 0.000 1.242 202 K HN 0.495 nan 8.250 nan 0.000 0.480 203 H N -0.848 118.214 119.070 -0.013 0.000 2.436 203 H HA 0.215 4.771 4.556 -0.000 0.000 0.294 203 H C 1.141 176.475 175.328 0.010 0.000 1.048 203 H CA 0.779 56.831 56.048 0.007 0.000 1.353 203 H CB 0.304 30.078 29.762 0.020 0.000 1.414 203 H HN 0.252 nan 8.280 nan 0.000 0.536 204 M N 0.191 119.843 119.600 0.087 0.000 2.572 204 M HA 0.231 4.710 4.480 -0.000 0.000 0.299 204 M C -0.288 175.994 176.300 -0.031 0.000 1.205 204 M CA -0.688 54.624 55.300 0.019 0.000 0.876 204 M CB 2.960 35.560 32.600 -0.000 0.000 1.728 204 M HN -0.086 nan 8.290 nan 0.000 0.458 205 N N 0.563 119.231 118.700 -0.054 0.000 2.438 205 N HA 0.399 5.139 4.740 -0.000 0.000 0.282 205 N C 0.316 175.781 175.510 -0.074 0.000 1.037 205 N CA 0.145 53.161 53.050 -0.056 0.000 0.942 205 N CB 2.038 40.498 38.487 -0.045 0.000 1.136 205 N HN 0.837 nan 8.380 nan 0.000 0.481 206 A N 3.110 125.894 122.820 -0.060 0.000 1.978 206 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 206 A C 0.603 178.154 177.584 -0.055 0.000 1.170 206 A CA 1.841 53.844 52.037 -0.057 0.000 0.636 206 A CB -0.387 18.587 19.000 -0.043 0.000 0.810 206 A HN 0.847 nan 8.150 nan 0.000 0.448 207 D N -1.543 118.828 120.400 -0.047 0.000 3.035 207 D HA 0.277 4.917 4.640 -0.000 0.000 0.290 207 D C -0.466 175.808 176.300 -0.043 0.000 1.360 207 D CA -0.196 53.781 54.000 -0.038 0.000 0.862 207 D CB -0.150 40.635 40.800 -0.024 0.000 1.078 207 D HN -0.026 nan 8.370 nan 0.000 0.487 208 T N 1.099 115.612 114.554 -0.069 0.000 2.749 208 T HA 0.334 4.684 4.350 -0.000 0.000 0.295 208 T C -0.141 174.514 174.700 -0.075 0.000 0.936 208 T CA -0.592 61.462 62.100 -0.077 0.000 1.060 208 T CB 0.812 69.611 68.868 -0.115 0.000 0.904 208 T HN 0.409 nan 8.240 nan 0.000 0.500 209 D N 1.171 121.545 120.400 -0.042 0.000 2.549 209 D HA 0.191 4.831 4.640 -0.000 0.000 0.270 209 D C 1.156 177.443 176.300 -0.021 0.000 1.181 209 D CA -0.940 53.049 54.000 -0.018 0.000 1.070 209 D CB 0.367 41.180 40.800 0.020 0.000 1.154 209 D HN 0.366 nan 8.370 nan 0.000 0.602 210 Y N -0.065 120.158 120.300 -0.127 0.000 2.081 210 Y HA -0.265 4.285 4.550 -0.000 0.000 0.280 210 Y C 2.599 178.481 175.900 -0.030 0.000 1.163 210 Y CA 2.541 60.562 58.100 -0.133 0.000 1.135 210 Y CB -0.460 37.943 38.460 -0.096 0.000 0.970 210 Y HN 0.387 nan 8.280 nan 0.000 0.498 211 S N -0.565 115.215 115.700 0.135 0.000 2.402 211 S HA -0.133 4.337 4.470 -0.000 0.000 0.229 211 S C 1.866 176.459 174.600 -0.011 0.000 1.021 211 S CA 1.395 59.641 58.200 0.075 0.000 0.974 211 S CB -0.540 62.740 63.200 0.133 0.000 0.800 211 S HN 0.437 nan 8.310 nan 0.000 0.484 212 I N 1.718 122.280 120.570 -0.013 0.000 2.353 212 I HA -0.012 4.158 4.170 -0.000 0.000 0.248 212 I C 2.514 178.608 176.117 -0.037 0.000 1.119 212 I CA 1.144 62.432 61.300 -0.019 0.000 1.417 212 I CB -0.573 37.418 38.000 -0.015 0.000 1.078 212 I HN 0.328 nan 8.210 nan 0.000 0.421 213 A N -0.437 122.337 122.820 -0.077 0.000 1.898 213 A HA -0.225 4.095 4.320 -0.000 0.000 0.216 213 A C 2.362 179.903 177.584 -0.072 0.000 1.181 213 A CA 1.723 53.717 52.037 -0.071 0.000 0.620 213 A CB -0.640 18.300 19.000 -0.100 0.000 0.819 213 A HN 0.462 nan 8.150 nan 0.000 0.442 214 E N -0.097 119.989 120.200 -0.190 0.000 2.072 214 E HA -0.111 4.238 4.350 -0.000 0.000 0.191 214 E C 2.152 178.745 176.600 -0.012 0.000 0.985 214 E CA 0.968 57.270 56.400 -0.163 0.000 0.801 214 E CB -0.243 29.255 29.700 -0.337 0.000 0.750 214 E HN 0.514 nan 8.360 nan 0.000 0.452 215 A N 1.245 124.057 122.820 -0.014 0.000 1.908 215 A HA -0.144 4.176 4.320 -0.000 0.000 0.218 215 A C 2.385 179.986 177.584 0.029 0.000 1.181 215 A CA 1.892 53.938 52.037 0.015 0.000 0.627 215 A CB -0.771 18.235 19.000 0.011 0.000 0.818 215 A HN 0.419 nan 8.150 nan 0.000 0.445 216 A N -1.407 121.435 122.820 0.038 0.000 1.902 216 A HA -0.042 4.278 4.320 -0.000 0.000 0.217 216 A C 2.067 179.691 177.584 0.067 0.000 1.181 216 A CA 1.585 53.648 52.037 0.045 0.000 0.623 216 A CB -0.678 18.352 19.000 0.050 0.000 0.818 216 A HN 0.651 nan 8.150 nan 0.000 0.443 217 F N 1.215 121.146 119.950 -0.031 0.000 2.146 217 F HA -0.142 4.385 4.527 -0.000 0.000 0.298 217 F C 1.843 177.617 175.800 -0.043 0.000 1.096 217 F CA 1.966 59.949 58.000 -0.029 0.000 1.275 217 F CB -0.294 38.686 39.000 -0.033 0.000 1.008 217 F HN 0.252 nan 8.300 nan 0.000 0.480 218 N N 0.176 118.921 118.700 0.075 0.000 2.309 218 N HA -0.123 4.616 4.740 -0.000 0.000 0.182 218 N C 1.383 176.844 175.510 -0.083 0.000 1.018 218 N CA 1.165 54.205 53.050 -0.017 0.000 0.876 218 N CB -0.146 38.361 38.487 0.033 0.000 0.972 218 N HN 0.285 nan 8.380 nan 0.000 0.434 219 K N -0.936 119.423 120.400 -0.068 0.000 2.361 219 K HA 0.179 4.499 4.320 -0.000 0.000 0.196 219 K C 0.725 177.262 176.600 -0.104 0.000 1.039 219 K CA 0.547 56.795 56.287 -0.066 0.000 1.001 219 K CB 0.397 32.877 32.500 -0.033 0.000 0.795 219 K HN 0.193 nan 8.250 nan 0.000 0.495 220 G N 1.734 110.431 108.800 -0.173 0.000 2.142 220 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.225 220 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.225 220 G C 0.358 175.190 174.900 -0.113 0.000 1.015 220 G CA 0.344 45.324 45.100 -0.201 0.000 0.716 220 G HN 0.388 nan 8.290 nan 0.000 0.508 221 E N -0.875 119.282 120.200 -0.071 0.000 2.170 221 E HA 0.089 4.439 4.350 -0.000 0.000 0.191 221 E C 1.260 177.861 176.600 0.002 0.000 0.981 221 E CA 1.101 57.487 56.400 -0.024 0.000 0.830 221 E CB 0.293 29.989 29.700 -0.005 0.000 0.775 221 E HN 0.355 nan 8.360 nan 0.000 0.470 222 T N -1.282 113.287 114.554 0.025 0.000 2.855 222 T HA 0.464 4.814 4.350 -0.000 0.000 0.281 222 T C 0.603 175.365 174.700 0.104 0.000 1.007 222 T CA -0.113 62.041 62.100 0.090 0.000 1.009 222 T CB 1.669 70.630 68.868 0.154 0.000 0.983 222 T HN 0.037 nan 8.240 nan 0.000 0.455 223 A N 4.675 127.568 122.820 0.122 0.000 1.929 223 A HA 0.296 4.615 4.320 -0.000 0.000 0.216 223 A C 1.014 178.800 177.584 0.337 0.000 1.176 223 A CA 1.060 53.179 52.037 0.136 0.000 0.628 223 A CB -0.433 18.625 19.000 0.096 0.000 0.816 223 A HN 0.872 nan 8.150 nan 0.000 0.444 224 M N -3.121 116.702 119.600 0.371 0.000 2.470 224 M HA 0.640 5.120 4.480 -0.000 0.000 0.285 224 M C -0.828 175.596 176.300 0.207 0.000 1.213 224 M CA -0.463 55.070 55.300 0.388 0.000 0.901 224 M CB 1.879 34.613 32.600 0.223 0.000 1.718 224 M HN -0.043 nan 8.290 nan 0.000 0.469 225 T N 1.873 116.379 114.554 -0.080 0.000 2.887 225 T HA 0.848 5.198 4.350 -0.000 0.000 0.292 225 T C -1.440 173.198 174.700 -0.103 0.000 1.087 225 T CA -0.860 61.191 62.100 -0.082 0.000 1.009 225 T CB 1.648 70.382 68.868 -0.223 0.000 1.203 225 T HN 0.811 nan 8.240 nan 0.000 0.518 226 I N 1.851 122.429 120.570 0.013 0.000 2.382 226 I HA 0.739 4.908 4.170 -0.000 0.000 0.285 226 I C -0.557 175.654 176.117 0.157 0.000 1.007 226 I CA -0.660 60.637 61.300 -0.006 0.000 1.142 226 I CB 1.315 39.233 38.000 -0.137 0.000 1.289 226 I HN 0.337 nan 8.210 nan 0.000 0.453 227 N N 3.436 122.170 118.700 0.057 0.000 2.972 227 N HA 0.676 5.416 4.740 -0.000 0.000 0.262 227 N C -0.748 174.590 175.510 -0.287 0.000 1.478 227 N CA -0.290 52.804 53.050 0.073 0.000 0.841 227 N CB 2.582 41.083 38.487 0.022 0.000 1.512 227 N HN 0.848 nan 8.380 nan 0.000 0.548 228 G N -0.088 108.148 108.800 -0.940 0.000 2.552 228 G HA2 0.434 4.394 3.960 -0.000 0.000 0.318 228 G HA3 0.434 4.394 3.960 -0.000 0.000 0.318 228 G C -1.885 171.992 174.900 -1.705 0.000 1.240 228 G CA -1.130 43.020 45.100 -1.583 0.000 1.002 228 G HN 0.361 nan 8.290 nan 0.000 0.493 229 P HA -0.116 nan 4.420 nan 0.000 0.218 229 P C 1.381 177.971 177.300 -1.183 0.000 1.146 229 P CA 1.545 63.393 63.100 -2.087 0.000 0.813 229 P CB -0.002 30.916 31.700 -1.305 0.000 0.778 230 W N 0.082 121.105 121.300 -0.461 0.000 2.350 230 W HA -0.015 4.645 4.660 -0.000 0.000 0.289 230 W C 1.915 178.383 176.519 -0.085 0.000 1.215 230 W CA 1.067 58.290 57.345 -0.204 0.000 1.236 230 W CB -1.917 27.472 29.460 -0.119 0.000 1.130 230 W HN -0.139 nan 8.180 nan 0.000 0.541 231 A N -0.087 122.521 122.820 -0.354 0.000 2.167 231 A HA 0.021 4.341 4.320 -0.000 0.000 0.214 231 A C 1.560 179.197 177.584 0.088 0.000 1.151 231 A CA 0.845 52.873 52.037 -0.015 0.000 0.735 231 A CB -1.178 17.778 19.000 -0.075 0.000 0.802 231 A HN 0.412 nan 8.150 nan 0.000 0.467 232 W N 1.252 122.499 121.300 -0.088 0.000 2.363 232 W HA -0.187 4.473 4.660 -0.000 0.000 0.296 232 W C 2.756 179.264 176.519 -0.018 0.000 1.212 232 W CA 1.230 58.542 57.345 -0.055 0.000 1.260 232 W CB -1.467 28.020 29.460 0.045 0.000 1.131 232 W HN 0.554 nan 8.180 nan 0.000 0.530 233 S N 0.202 116.049 115.700 0.246 0.000 2.399 233 S HA -0.207 4.263 4.470 -0.000 0.000 0.231 233 S C 1.721 176.387 174.600 0.109 0.000 1.022 233 S CA 1.454 59.753 58.200 0.165 0.000 0.983 233 S CB -0.695 62.589 63.200 0.139 0.000 0.803 233 S HN 0.157 nan 8.310 nan 0.000 0.480 234 N N 2.130 120.889 118.700 0.099 0.000 2.142 234 N HA 0.089 4.829 4.740 -0.000 0.000 0.186 234 N C 1.683 177.203 175.510 0.017 0.000 1.023 234 N CA 1.609 54.700 53.050 0.068 0.000 0.852 234 N CB -0.546 37.994 38.487 0.088 0.000 0.998 234 N HN 0.580 nan 8.380 nan 0.000 0.424 235 I N 0.611 121.148 120.570 -0.055 0.000 2.493 235 I HA -0.170 4.000 4.170 -0.000 0.000 0.254 235 I C 1.254 177.301 176.117 -0.116 0.000 1.160 235 I CA 0.847 62.028 61.300 -0.199 0.000 1.445 235 I CB -0.230 37.388 38.000 -0.637 0.000 1.086 235 I HN -0.067 nan 8.210 nan 0.000 0.433 236 D N 0.859 121.261 120.400 0.003 0.000 2.178 236 D HA -0.120 4.519 4.640 -0.000 0.000 0.201 236 D C 2.235 178.574 176.300 0.065 0.000 0.980 236 D CA 1.573 55.636 54.000 0.104 0.000 0.842 236 D CB -0.267 40.615 40.800 0.137 0.000 0.948 236 D HN 0.319 nan 8.370 nan 0.000 0.472 237 T N -0.378 114.204 114.554 0.046 0.000 2.985 237 T HA -0.020 4.330 4.350 -0.000 0.000 0.266 237 T C 2.012 176.725 174.700 0.023 0.000 1.076 237 T CA 0.629 62.751 62.100 0.037 0.000 1.135 237 T CB -0.003 68.888 68.868 0.039 0.000 0.890 237 T HN -0.014 nan 8.240 nan 0.000 0.480 238 S N 0.961 116.667 115.700 0.011 0.000 2.489 238 S HA 0.075 4.545 4.470 -0.000 0.000 0.228 238 S C 0.909 175.508 174.600 -0.003 0.000 0.995 238 S CA 0.213 58.410 58.200 -0.005 0.000 0.934 238 S CB -0.156 63.029 63.200 -0.025 0.000 0.771 238 S HN 0.503 nan 8.310 nan 0.000 0.522 239 K N 0.279 120.691 120.400 0.020 0.000 3.088 239 K HA -0.132 4.188 4.320 -0.000 0.000 0.273 239 K C -0.700 175.916 176.600 0.027 0.000 1.111 239 K CA 0.135 56.442 56.287 0.032 0.000 0.803 239 K CB -1.977 30.533 32.500 0.017 0.000 1.226 239 K HN 0.166 nan 8.250 nan 0.000 0.485 240 V N 2.357 122.286 119.914 0.024 0.000 2.508 240 V HA 0.005 4.124 4.120 -0.000 0.000 0.281 240 V C 0.781 176.945 176.094 0.117 0.000 1.041 240 V CA -0.489 61.814 62.300 0.005 0.000 1.016 240 V CB 0.934 32.696 31.823 -0.103 0.000 0.984 240 V HN 0.227 nan 8.190 nan 0.000 0.478 241 N N 5.671 124.397 118.700 0.043 0.000 2.400 241 N HA 0.111 4.851 4.740 -0.000 0.000 0.278 241 N C -0.609 174.921 175.510 0.033 0.000 1.247 241 N CA 0.195 53.256 53.050 0.018 0.000 0.970 241 N CB 0.013 38.484 38.487 -0.025 0.000 1.312 241 N HN 0.745 nan 8.380 nan 0.000 0.488 242 Y N -0.847 119.367 120.300 -0.143 0.000 2.598 242 Y HA 0.852 5.402 4.550 -0.000 0.000 0.340 242 Y C 0.135 175.797 175.900 -0.398 0.000 1.038 242 Y CA -1.605 56.379 58.100 -0.193 0.000 1.100 242 Y CB 0.975 39.439 38.460 0.007 0.000 1.281 242 Y HN 0.226 nan 8.280 nan 0.000 0.488 243 G N 0.514 108.866 108.800 -0.748 0.000 2.571 243 G HA2 0.568 4.528 3.960 -0.000 0.000 0.304 243 G HA3 0.568 4.528 3.960 -0.000 0.000 0.304 243 G C -2.188 172.335 174.900 -0.629 0.000 1.314 243 G CA -1.077 43.447 45.100 -0.961 0.000 0.975 243 G HN 0.672 nan 8.290 nan 0.000 0.485 244 V N 1.085 120.771 119.914 -0.379 0.000 2.357 244 V HA 0.728 4.847 4.120 -0.000 0.000 0.284 244 V C 0.331 176.418 176.094 -0.013 0.000 1.018 244 V CA -0.426 61.782 62.300 -0.153 0.000 0.841 244 V CB 1.049 32.714 31.823 -0.262 0.000 0.991 244 V HN 0.873 nan 8.190 nan 0.000 0.437 245 T N 2.906 117.523 114.554 0.104 0.000 2.831 245 T HA 0.524 4.874 4.350 -0.000 0.000 0.287 245 T C -0.630 174.093 174.700 0.037 0.000 1.070 245 T CA -0.382 61.773 62.100 0.092 0.000 1.010 245 T CB 2.009 70.968 68.868 0.152 0.000 1.264 245 T HN 0.540 nan 8.240 nan 0.000 0.532 246 V N 3.430 123.346 119.914 0.003 0.000 2.694 246 V HA 0.294 4.414 4.120 -0.000 0.000 0.306 246 V C 0.257 176.330 176.094 -0.035 0.000 1.054 246 V CA 0.049 62.339 62.300 -0.017 0.000 1.161 246 V CB -0.230 31.576 31.823 -0.029 0.000 0.916 246 V HN 0.741 nan 8.190 nan 0.000 0.490 247 L N 9.215 130.420 121.223 -0.030 0.000 2.485 247 L HA 0.253 4.593 4.340 -0.000 0.000 0.275 247 L C -1.718 175.118 176.870 -0.056 0.000 1.207 247 L CA -1.240 53.574 54.840 -0.043 0.000 0.855 247 L CB 0.297 42.362 42.059 0.010 0.000 1.114 247 L HN 0.593 nan 8.230 nan 0.000 0.485 248 P HA 0.063 nan 4.420 nan 0.000 0.272 248 P C -0.612 176.744 177.300 0.093 0.000 1.230 248 P CA -0.415 62.564 63.100 -0.202 0.000 0.788 248 P CB 0.481 31.801 31.700 -0.634 0.000 0.949 249 T N -1.013 113.613 114.554 0.120 0.000 2.922 249 T HA 0.561 4.910 4.350 -0.000 0.000 0.285 249 T C -0.718 174.192 174.700 0.352 0.000 1.005 249 T CA -0.504 61.713 62.100 0.195 0.000 1.061 249 T CB 0.483 69.383 68.868 0.053 0.000 1.007 249 T HN 0.289 nan 8.240 nan 0.000 0.502 250 F N 1.693 121.670 119.950 0.045 0.000 2.518 250 F HA 0.506 5.032 4.527 -0.000 0.000 0.323 250 F C 0.461 176.174 175.800 -0.145 0.000 1.129 250 F CA -1.211 56.712 58.000 -0.128 0.000 0.920 250 F CB 1.433 40.205 39.000 -0.380 0.000 1.160 250 F HN 0.884 nan 8.300 nan 0.000 0.440 251 K N 4.703 124.575 120.400 -0.880 0.000 3.071 251 K HA -0.206 4.114 4.320 -0.000 0.000 0.262 251 K C 0.927 177.331 176.600 -0.325 0.000 0.977 251 K CA 0.899 56.772 56.287 -0.689 0.000 0.721 251 K CB -1.582 30.369 32.500 -0.916 0.000 1.293 251 K HN 1.417 nan 8.250 nan 0.000 0.475 252 G N -0.465 108.212 108.800 -0.205 0.000 2.212 252 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.266 252 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.266 252 G C -0.080 174.769 174.900 -0.085 0.000 0.978 252 G CA 0.830 45.859 45.100 -0.118 0.000 0.632 252 G HN 0.466 nan 8.290 nan 0.000 0.537 253 Q N 1.121 120.869 119.800 -0.088 0.000 2.282 253 Q HA 0.491 4.831 4.340 -0.000 0.000 0.260 253 Q C -2.477 173.521 176.000 -0.004 0.000 0.964 253 Q CA -2.129 53.644 55.803 -0.049 0.000 0.880 253 Q CB 2.620 31.323 28.738 -0.058 0.000 1.286 253 Q HN 0.252 nan 8.270 nan 0.000 0.445 254 P HA 0.009 nan 4.420 nan 0.000 0.274 254 P C -0.659 176.650 177.300 0.015 0.000 1.231 254 P CA -0.173 62.935 63.100 0.013 0.000 0.790 254 P CB 0.805 32.495 31.700 -0.016 0.000 0.951 255 S N 1.961 117.696 115.700 0.058 0.000 2.552 255 S HA 0.035 4.505 4.470 -0.000 0.000 0.289 255 S C 0.561 175.134 174.600 -0.046 0.000 1.304 255 S CA 0.020 58.234 58.200 0.024 0.000 1.063 255 S CB -0.197 63.082 63.200 0.132 0.000 0.848 255 S HN 0.290 nan 8.310 nan 0.000 0.499 256 K N 3.939 124.269 120.400 -0.117 0.000 2.432 256 K HA 0.255 4.575 4.320 -0.000 0.000 0.226 256 K C -2.547 173.977 176.600 -0.127 0.000 1.057 256 K CA -1.762 54.456 56.287 -0.116 0.000 1.034 256 K CB 0.941 33.365 32.500 -0.127 0.000 1.561 256 K HN 0.429 nan 8.250 nan 0.000 0.492 257 P HA 0.102 nan 4.420 nan 0.000 0.274 257 P C -0.354 176.960 177.300 0.023 0.000 1.246 257 P CA -0.427 62.638 63.100 -0.060 0.000 0.795 257 P CB 0.543 32.207 31.700 -0.061 0.000 1.006 258 F N -0.038 120.008 119.950 0.159 0.000 2.484 258 F HA 0.094 4.621 4.527 -0.000 0.000 0.360 258 F C 0.712 176.660 175.800 0.247 0.000 1.101 258 F CA 0.130 58.278 58.000 0.246 0.000 1.251 258 F CB 0.269 39.487 39.000 0.364 0.000 1.132 258 F HN -0.055 nan 8.300 nan 0.000 0.570 259 V N 2.924 123.140 119.914 0.504 0.000 2.370 259 V HA 0.560 4.679 4.120 -0.000 0.000 0.279 259 V C 0.418 176.778 176.094 0.444 0.000 1.029 259 V CA -0.787 61.746 62.300 0.387 0.000 0.870 259 V CB 1.126 33.152 31.823 0.338 0.000 0.984 259 V HN 0.878 nan 8.190 nan 0.000 0.451 260 G N 3.874 112.873 108.800 0.332 0.000 2.522 260 G HA2 0.541 4.501 3.960 -0.000 0.000 0.318 260 G HA3 0.541 4.501 3.960 -0.000 0.000 0.318 260 G C -0.803 174.208 174.900 0.185 0.000 1.192 260 G CA -0.326 44.916 45.100 0.237 0.000 0.988 260 G HN 0.531 nan 8.290 nan 0.000 0.480 261 V N 4.315 124.422 119.914 0.323 0.000 2.350 261 V HA 0.207 4.327 4.120 -0.000 0.000 0.276 261 V C 0.385 176.493 176.094 0.023 0.000 1.028 261 V CA -0.822 61.533 62.300 0.092 0.000 0.860 261 V CB 1.229 32.984 31.823 -0.113 0.000 0.990 261 V HN 0.714 nan 8.190 nan 0.000 0.453 262 L N 6.092 127.287 121.223 -0.047 0.000 2.513 262 L HA 0.276 4.615 4.340 -0.000 0.000 0.272 262 L C 0.370 177.203 176.870 -0.061 0.000 1.187 262 L CA 1.328 56.127 54.840 -0.069 0.000 0.895 262 L CB 0.544 42.601 42.059 -0.003 0.000 1.147 262 L HN 0.726 nan 8.230 nan 0.000 0.483 263 S N 3.710 119.309 115.700 -0.169 0.000 2.536 263 S HA 0.844 5.314 4.470 -0.000 0.000 0.298 263 S C -0.549 173.956 174.600 -0.159 0.000 1.083 263 S CA -0.413 57.649 58.200 -0.230 0.000 0.995 263 S CB 1.832 64.729 63.200 -0.505 0.000 1.058 263 S HN 0.880 nan 8.310 nan 0.000 0.488 264 A N 1.875 124.655 122.820 -0.067 0.000 2.273 264 A HA 0.720 5.040 4.320 -0.000 0.000 0.320 264 A C 0.319 177.993 177.584 0.149 0.000 1.358 264 A CA -0.599 51.283 52.037 -0.257 0.000 0.910 264 A CB -0.061 18.696 19.000 -0.405 0.000 1.159 264 A HN 0.880 nan 8.150 nan 0.000 0.526 265 G N 1.915 110.899 108.800 0.307 0.000 2.388 265 G HA2 0.580 4.540 3.960 -0.000 0.000 0.330 265 G HA3 0.580 4.540 3.960 -0.000 0.000 0.330 265 G C -0.105 174.815 174.900 0.033 0.000 1.142 265 G CA -0.674 44.595 45.100 0.281 0.000 0.908 265 G HN 1.073 nan 8.290 nan 0.000 0.473 266 I N -0.038 120.578 120.570 0.075 0.000 2.385 266 I HA 0.406 4.576 4.170 -0.000 0.000 0.294 266 I C -0.091 176.042 176.117 0.026 0.000 0.988 266 I CA -1.216 60.105 61.300 0.035 0.000 1.265 266 I CB 1.603 39.652 38.000 0.080 0.000 1.388 266 I HN 0.224 nan 8.210 nan 0.000 0.480 267 N N 4.141 122.852 118.700 0.019 0.000 2.454 267 N HA 0.081 4.820 4.740 -0.000 0.000 0.260 267 N C 0.852 176.361 175.510 -0.002 0.000 1.218 267 N CA 0.543 53.615 53.050 0.037 0.000 0.904 267 N CB 1.715 40.197 38.487 -0.009 0.000 1.065 267 N HN 0.898 nan 8.380 nan 0.000 0.462 268 A N 3.356 126.168 122.820 -0.013 0.000 2.119 268 A HA 0.053 4.373 4.320 -0.000 0.000 0.217 268 A C 1.708 179.267 177.584 -0.042 0.000 1.153 268 A CA 1.398 53.424 52.037 -0.019 0.000 0.692 268 A CB -0.222 18.767 19.000 -0.018 0.000 0.799 268 A HN 0.719 nan 8.150 nan 0.000 0.458 269 A N -0.764 122.011 122.820 -0.074 0.000 2.238 269 A HA 0.341 4.661 4.320 -0.000 0.000 0.210 269 A C 1.315 178.856 177.584 -0.072 0.000 1.179 269 A CA 0.639 52.626 52.037 -0.084 0.000 0.827 269 A CB -0.369 18.555 19.000 -0.127 0.000 0.856 269 A HN 0.403 nan 8.150 nan 0.000 0.488 270 S N 1.242 116.906 115.700 -0.059 0.000 2.510 270 S HA 0.313 4.783 4.470 -0.000 0.000 0.279 270 S C -1.422 173.158 174.600 -0.032 0.000 1.284 270 S CA -1.105 57.063 58.200 -0.052 0.000 1.059 270 S CB 0.812 63.985 63.200 -0.046 0.000 0.901 270 S HN 0.279 nan 8.310 nan 0.000 0.491 271 P HA 0.161 nan 4.420 nan 0.000 0.249 271 P C -0.345 176.951 177.300 -0.007 0.000 1.229 271 P CA 0.209 63.298 63.100 -0.018 0.000 0.788 271 P CB 0.002 31.689 31.700 -0.022 0.000 1.072 272 N N 0.141 118.836 118.700 -0.009 0.000 2.401 272 N HA 0.115 4.855 4.740 -0.000 0.000 0.264 272 N C 0.977 176.494 175.510 0.012 0.000 1.238 272 N CA -0.201 52.850 53.050 0.003 0.000 0.889 272 N CB 0.334 38.816 38.487 -0.008 0.000 1.196 272 N HN 0.180 nan 8.380 nan 0.000 0.511 273 K N 0.963 121.373 120.400 0.017 0.000 2.103 273 K HA -0.141 4.179 4.320 -0.000 0.000 0.207 273 K C 1.203 177.833 176.600 0.050 0.000 1.048 273 K CA 1.301 57.608 56.287 0.034 0.000 0.930 273 K CB 0.212 32.735 32.500 0.038 0.000 0.716 273 K HN 0.214 nan 8.250 nan 0.000 0.444 274 E N 0.518 120.747 120.200 0.049 0.000 2.107 274 E HA -0.089 4.261 4.350 -0.000 0.000 0.191 274 E C 1.855 178.507 176.600 0.086 0.000 0.982 274 E CA 0.599 57.036 56.400 0.062 0.000 0.809 274 E CB 0.092 29.824 29.700 0.054 0.000 0.756 274 E HN 0.062 nan 8.360 nan 0.000 0.459 275 L N 0.318 121.594 121.223 0.089 0.000 2.141 275 L HA -0.072 4.268 4.340 -0.000 0.000 0.209 275 L C 2.224 179.153 176.870 0.098 0.000 1.094 275 L CA 1.616 56.545 54.840 0.148 0.000 0.763 275 L CB -1.355 40.782 42.059 0.130 0.000 0.908 275 L HN 0.142 nan 8.230 nan 0.000 0.437 276 A N 1.088 123.924 122.820 0.026 0.000 1.874 276 A HA -0.199 4.121 4.320 -0.000 0.000 0.214 276 A C 2.263 179.850 177.584 0.006 0.000 1.189 276 A CA 1.536 53.561 52.037 -0.019 0.000 0.615 276 A CB -0.313 18.674 19.000 -0.021 0.000 0.830 276 A HN 0.454 nan 8.150 nan 0.000 0.443 277 K N 0.475 120.885 120.400 0.017 0.000 2.097 277 K HA -0.172 4.148 4.320 -0.000 0.000 0.206 277 K C 1.653 178.208 176.600 -0.075 0.000 1.049 277 K CA 1.995 58.257 56.287 -0.041 0.000 0.933 277 K CB -0.253 32.295 32.500 0.081 0.000 0.717 277 K HN 0.366 nan 8.250 nan 0.000 0.442 278 E N 0.679 120.910 120.200 0.051 0.000 2.031 278 E HA -0.197 4.152 4.350 -0.000 0.000 0.193 278 E C 1.740 178.460 176.600 0.201 0.000 0.994 278 E CA 1.453 57.942 56.400 0.147 0.000 0.800 278 E CB -0.541 29.321 29.700 0.271 0.000 0.752 278 E HN 0.407 nan 8.360 nan 0.000 0.447 279 F N 0.663 120.562 119.950 -0.086 0.000 2.091 279 F HA -0.182 4.345 4.527 -0.000 0.000 0.299 279 F C 1.858 177.585 175.800 -0.122 0.000 1.103 279 F CA 1.758 59.532 58.000 -0.377 0.000 1.228 279 F CB -0.256 38.128 39.000 -1.027 0.000 0.984 279 F HN 0.075 nan 8.300 nan 0.000 0.477 280 L N 0.002 121.148 121.223 -0.128 0.000 2.005 280 L HA -0.185 4.155 4.340 -0.000 0.000 0.207 280 L C 2.510 179.219 176.870 -0.268 0.000 1.072 280 L CA 1.818 56.500 54.840 -0.263 0.000 0.744 280 L CB -0.841 40.940 42.059 -0.463 0.000 0.895 280 L HN 0.153 nan 8.230 nan 0.000 0.433 281 E N -0.129 119.874 120.200 -0.328 0.000 2.072 281 E HA -0.157 4.193 4.350 -0.000 0.000 0.191 281 E C 1.552 178.157 176.600 0.008 0.000 0.985 281 E CA 1.008 57.239 56.400 -0.281 0.000 0.801 281 E CB 0.024 29.318 29.700 -0.677 0.000 0.750 281 E HN 0.443 nan 8.360 nan 0.000 0.452 282 N N -1.252 117.442 118.700 -0.010 0.000 2.254 282 N HA 0.036 4.775 4.740 -0.000 0.000 0.190 282 N C 0.607 175.983 175.510 -0.223 0.000 1.107 282 N CA 0.410 53.437 53.050 -0.038 0.000 0.869 282 N CB 0.599 39.084 38.487 -0.004 0.000 0.983 282 N HN 0.170 nan 8.380 nan 0.000 0.487 283 Y N -0.297 119.894 120.300 -0.182 0.000 2.678 283 Y HA 0.174 4.724 4.550 -0.000 0.000 0.274 283 Y C 1.829 177.522 175.900 -0.345 0.000 1.114 283 Y CA -0.175 57.770 58.100 -0.258 0.000 1.274 283 Y CB -0.221 38.045 38.460 -0.324 0.000 1.438 283 Y HN -0.148 nan 8.280 nan 0.000 0.493 284 L N 0.217 121.222 121.223 -0.362 0.000 2.007 284 L HA 0.039 4.379 4.340 -0.000 0.000 0.205 284 L C 0.955 177.770 176.870 -0.091 0.000 1.073 284 L CA 1.785 56.479 54.840 -0.243 0.000 0.744 284 L CB -0.587 41.341 42.059 -0.219 0.000 0.898 284 L HN 0.130 nan 8.230 nan 0.000 0.435 285 L N 1.189 122.400 121.223 -0.021 0.000 2.912 285 L HA 0.134 4.474 4.340 -0.000 0.000 0.246 285 L C -0.053 176.837 176.870 0.034 0.000 1.371 285 L CA -0.106 54.770 54.840 0.061 0.000 1.196 285 L CB -1.423 40.765 42.059 0.216 0.000 1.596 285 L HN 0.417 nan 8.230 nan 0.000 0.429 286 T N -6.862 107.663 114.554 -0.048 0.000 2.916 286 T HA 0.297 4.647 4.350 -0.000 0.000 0.292 286 T C 0.637 175.244 174.700 -0.155 0.000 1.064 286 T CA -0.903 61.153 62.100 -0.074 0.000 1.011 286 T CB 2.013 70.823 68.868 -0.096 0.000 1.152 286 T HN -0.082 nan 8.240 nan 0.000 0.510 287 D N 0.695 121.006 120.400 -0.149 0.000 2.133 287 D HA -0.094 4.546 4.640 -0.000 0.000 0.195 287 D C 1.786 177.859 176.300 -0.379 0.000 0.997 287 D CA 1.535 55.374 54.000 -0.269 0.000 0.840 287 D CB -0.086 40.671 40.800 -0.072 0.000 0.947 287 D HN 0.719 nan 8.370 nan 0.000 0.452 288 E N 0.137 120.215 120.200 -0.204 0.000 2.072 288 E HA -0.030 4.320 4.350 -0.000 0.000 0.191 288 E C 2.189 178.688 176.600 -0.168 0.000 0.985 288 E CA 1.193 57.499 56.400 -0.156 0.000 0.801 288 E CB -0.673 28.975 29.700 -0.086 0.000 0.750 288 E HN 0.310 nan 8.360 nan 0.000 0.452 289 G N 0.839 109.543 108.800 -0.160 0.000 2.453 289 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.215 289 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.215 289 G C 1.524 176.329 174.900 -0.158 0.000 1.201 289 G CA 0.690 45.715 45.100 -0.126 0.000 0.784 289 G HN 0.158 nan 8.290 nan 0.000 0.545 290 L N 0.294 121.369 121.223 -0.247 0.000 2.191 290 L HA -0.060 4.280 4.340 -0.000 0.000 0.212 290 L C 2.753 179.444 176.870 -0.298 0.000 1.103 290 L CA 1.318 56.009 54.840 -0.248 0.000 0.769 290 L CB -0.325 41.583 42.059 -0.253 0.000 0.908 290 L HN 0.412 nan 8.230 nan 0.000 0.438 291 E N 0.386 120.289 120.200 -0.495 0.000 2.072 291 E HA -0.226 4.124 4.350 -0.000 0.000 0.191 291 E C 2.243 178.813 176.600 -0.050 0.000 0.985 291 E CA 1.104 57.368 56.400 -0.227 0.000 0.801 291 E CB 0.055 29.629 29.700 -0.210 0.000 0.750 291 E HN 0.456 nan 8.360 nan 0.000 0.452 292 A N 0.775 123.554 122.820 -0.067 0.000 1.902 292 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 292 A C 2.385 179.960 177.584 -0.014 0.000 1.181 292 A CA 1.585 53.609 52.037 -0.022 0.000 0.623 292 A CB -0.879 18.115 19.000 -0.010 0.000 0.818 292 A HN 0.311 nan 8.150 nan 0.000 0.443 293 V N 0.318 120.220 119.914 -0.021 0.000 2.453 293 V HA -0.194 3.926 4.120 -0.000 0.000 0.247 293 V C 2.091 178.187 176.094 0.003 0.000 1.048 293 V CA 2.767 65.054 62.300 -0.022 0.000 1.049 293 V CB -0.810 30.990 31.823 -0.038 0.000 0.672 293 V HN 0.693 nan 8.190 nan 0.000 0.457 294 N N 0.306 119.037 118.700 0.052 0.000 2.223 294 N HA -0.208 4.532 4.740 -0.000 0.000 0.185 294 N C 1.867 177.422 175.510 0.075 0.000 1.016 294 N CA 1.807 54.919 53.050 0.103 0.000 0.863 294 N CB -0.311 38.321 38.487 0.242 0.000 0.983 294 N HN 0.534 nan 8.380 nan 0.000 0.429 295 K N -0.280 120.155 120.400 0.058 0.000 2.288 295 K HA -0.097 4.223 4.320 -0.000 0.000 0.201 295 K C 1.201 177.805 176.600 0.007 0.000 1.048 295 K CA 0.971 57.282 56.287 0.040 0.000 0.956 295 K CB 0.007 32.528 32.500 0.035 0.000 0.746 295 K HN 0.197 nan 8.250 nan 0.000 0.461 296 D N 0.410 120.799 120.400 -0.018 0.000 2.107 296 D HA -0.016 4.624 4.640 -0.000 0.000 0.204 296 D C -0.250 176.013 176.300 -0.062 0.000 0.978 296 D CA 1.249 55.211 54.000 -0.064 0.000 0.852 296 D CB 0.445 41.179 40.800 -0.111 0.000 1.008 296 D HN -0.048 nan 8.370 nan 0.000 0.458 297 K N 0.245 120.617 120.400 -0.046 0.000 2.513 297 K HA 0.354 4.674 4.320 -0.000 0.000 0.251 297 K C -2.601 174.008 176.600 0.015 0.000 0.939 297 K CA -1.869 54.405 56.287 -0.023 0.000 0.793 297 K CB 2.974 35.444 32.500 -0.050 0.000 1.241 297 K HN 0.001 nan 8.250 nan 0.000 0.431 298 P HA 0.009 nan 4.420 nan 0.000 0.267 298 P C 0.134 177.463 177.300 0.048 0.000 1.209 298 P CA 0.117 63.258 63.100 0.068 0.000 0.763 298 P CB 0.679 32.441 31.700 0.103 0.000 0.816 299 L N 2.322 123.582 121.223 0.061 0.000 2.341 299 L HA 0.089 4.428 4.340 -0.000 0.000 0.214 299 L C 1.828 178.713 176.870 0.025 0.000 1.115 299 L CA 1.321 56.188 54.840 0.045 0.000 0.820 299 L CB -0.776 41.331 42.059 0.079 0.000 0.944 299 L HN 0.723 nan 8.230 nan 0.000 0.452 300 G N -0.014 108.811 108.800 0.043 0.000 2.552 300 G HA2 -0.288 3.671 3.960 -0.000 0.000 0.267 300 G HA3 -0.288 3.671 3.960 -0.000 0.000 0.267 300 G C 0.064 174.994 174.900 0.050 0.000 1.174 300 G CA -0.187 44.937 45.100 0.041 0.000 0.955 300 G HN 0.523 nan 8.290 nan 0.000 0.546 301 A N 0.158 122.999 122.820 0.035 0.000 2.327 301 A HA 0.796 5.116 4.320 -0.000 0.000 0.283 301 A C 0.560 178.165 177.584 0.034 0.000 1.127 301 A CA 0.599 52.653 52.037 0.028 0.000 0.810 301 A CB 0.822 19.834 19.000 0.020 0.000 1.066 301 A HN 2.273 nan 8.150 nan 0.000 0.492 302 V N -1.050 118.897 119.914 0.054 0.000 2.960 302 V HA 0.811 4.931 4.120 -0.000 0.000 0.315 302 V C 0.847 177.007 176.094 0.111 0.000 1.087 302 V CA -0.101 62.253 62.300 0.090 0.000 0.982 302 V CB 1.186 33.110 31.823 0.169 0.000 1.039 302 V HN 1.265 nan 8.190 nan 0.000 0.437 303 A N 1.807 124.670 122.820 0.072 0.000 2.021 303 A HA 0.239 4.559 4.320 -0.000 0.000 0.216 303 A C 1.165 178.830 177.584 0.135 0.000 1.163 303 A CA 0.608 52.687 52.037 0.071 0.000 0.676 303 A CB -0.437 18.470 19.000 -0.156 0.000 0.818 303 A HN 1.034 nan 8.150 nan 0.000 0.453 304 L N 1.311 122.588 121.223 0.090 0.000 2.565 304 L HA 0.080 4.420 4.340 -0.000 0.000 0.275 304 L C 1.211 178.125 176.870 0.073 0.000 1.137 304 L CA 0.288 55.153 54.840 0.041 0.000 0.915 304 L CB -0.079 42.023 42.059 0.072 0.000 1.232 304 L HN 0.268 nan 8.230 nan 0.000 0.473 305 K N 1.759 122.083 120.400 -0.127 0.000 2.077 305 K HA -0.234 4.085 4.320 -0.000 0.000 0.213 305 K C 1.861 178.455 176.600 -0.010 0.000 1.051 305 K CA 2.115 58.253 56.287 -0.248 0.000 0.929 305 K CB -0.127 32.111 32.500 -0.436 0.000 0.715 305 K HN 0.845 nan 8.250 nan 0.000 0.451 306 S N 0.629 116.334 115.700 0.009 0.000 2.351 306 S HA -0.208 4.262 4.470 -0.000 0.000 0.220 306 S C 1.883 176.569 174.600 0.143 0.000 1.035 306 S CA 1.430 59.666 58.200 0.060 0.000 1.031 306 S CB -0.635 62.595 63.200 0.050 0.000 0.928 306 S HN 0.334 nan 8.310 nan 0.000 0.433 307 Y N 2.357 122.672 120.300 0.026 0.000 2.395 307 Y HA 0.027 4.577 4.550 -0.000 0.000 0.293 307 Y C 2.365 178.305 175.900 0.066 0.000 1.123 307 Y CA 1.102 59.226 58.100 0.039 0.000 1.227 307 Y CB -0.451 38.028 38.460 0.032 0.000 1.012 307 Y HN 0.246 nan 8.280 nan 0.000 0.552 308 E N 0.793 121.047 120.200 0.090 0.000 2.051 308 E HA -0.214 4.136 4.350 -0.000 0.000 0.192 308 E C 1.820 178.432 176.600 0.020 0.000 0.991 308 E CA 2.101 58.536 56.400 0.060 0.000 0.799 308 E CB -0.254 29.613 29.700 0.279 0.000 0.748 308 E HN 0.594 nan 8.360 nan 0.000 0.449 309 E N -0.188 120.052 120.200 0.068 0.000 2.160 309 E HA -0.229 4.120 4.350 -0.000 0.000 0.195 309 E C 1.944 178.538 176.600 -0.011 0.000 0.991 309 E CA 1.310 57.736 56.400 0.043 0.000 0.810 309 E CB -0.118 29.615 29.700 0.056 0.000 0.742 309 E HN 0.306 nan 8.360 nan 0.000 0.466 310 E N 0.989 121.162 120.200 -0.045 0.000 2.072 310 E HA -0.121 4.229 4.350 -0.000 0.000 0.190 310 E C 1.830 178.336 176.600 -0.156 0.000 0.982 310 E CA 0.930 57.283 56.400 -0.078 0.000 0.803 310 E CB -0.134 29.544 29.700 -0.036 0.000 0.755 310 E HN 0.221 nan 8.360 nan 0.000 0.453 311 L N 0.017 121.077 121.223 -0.272 0.000 2.109 311 L HA 0.055 4.395 4.340 -0.000 0.000 0.207 311 L C 2.326 179.131 176.870 -0.109 0.000 1.086 311 L CA 0.836 55.534 54.840 -0.237 0.000 0.760 311 L CB -0.464 41.407 42.059 -0.315 0.000 0.910 311 L HN 0.197 nan 8.230 nan 0.000 0.437 312 A N -0.295 122.480 122.820 -0.075 0.000 2.259 312 A HA -0.191 4.128 4.320 -0.000 0.000 0.212 312 A C 2.256 179.813 177.584 -0.044 0.000 1.178 312 A CA 1.068 53.081 52.037 -0.040 0.000 0.734 312 A CB -0.480 18.512 19.000 -0.013 0.000 0.774 312 A HN 0.308 nan 8.150 nan 0.000 0.481 313 K N 0.250 120.619 120.400 -0.052 0.000 2.097 313 K HA -0.176 4.144 4.320 -0.000 0.000 0.206 313 K C 0.147 176.709 176.600 -0.063 0.000 1.049 313 K CA 1.196 57.454 56.287 -0.048 0.000 0.933 313 K CB -0.081 32.393 32.500 -0.044 0.000 0.717 313 K HN 0.511 nan 8.250 nan 0.000 0.442 314 D N 0.144 120.500 120.400 -0.073 0.000 2.325 314 D HA 0.064 4.704 4.640 -0.000 0.000 0.251 314 D C -1.968 174.263 176.300 -0.115 0.000 1.196 314 D CA -2.190 51.749 54.000 -0.102 0.000 0.866 314 D CB 1.546 42.286 40.800 -0.099 0.000 1.101 314 D HN -0.079 nan 8.370 nan 0.000 0.476 315 P HA -0.148 nan 4.420 nan 0.000 0.220 315 P C 0.973 178.183 177.300 -0.150 0.000 1.144 315 P CA 1.033 64.057 63.100 -0.126 0.000 0.800 315 P CB 0.169 31.785 31.700 -0.139 0.000 0.772 316 R N -0.646 119.699 120.500 -0.258 0.000 2.075 316 R HA -0.025 4.315 4.340 -0.000 0.000 0.232 316 R C 2.222 178.507 176.300 -0.026 0.000 1.126 316 R CA 1.218 57.096 56.100 -0.370 0.000 0.963 316 R CB -0.963 28.740 30.300 -0.995 0.000 0.858 316 R HN 0.280 nan 8.270 nan 0.000 0.435 317 I N 0.817 121.408 120.570 0.035 0.000 2.439 317 I HA -0.143 4.027 4.170 -0.000 0.000 0.251 317 I C 2.583 178.734 176.117 0.058 0.000 1.139 317 I CA 0.853 62.235 61.300 0.138 0.000 1.438 317 I CB -0.298 37.751 38.000 0.082 0.000 1.085 317 I HN 0.136 nan 8.210 nan 0.000 0.427 318 A N 0.855 123.679 122.820 0.005 0.000 1.930 318 A HA -0.088 4.232 4.320 -0.000 0.000 0.217 318 A C 2.551 180.133 177.584 -0.003 0.000 1.175 318 A CA 1.672 53.704 52.037 -0.009 0.000 0.627 318 A CB -0.713 18.272 19.000 -0.024 0.000 0.815 318 A HN 0.394 nan 8.150 nan 0.000 0.443 319 A N -1.437 121.387 122.820 0.008 0.000 1.873 319 A HA -0.115 4.205 4.320 -0.000 0.000 0.215 319 A C 2.383 179.990 177.584 0.039 0.000 1.186 319 A CA 2.336 54.383 52.037 0.018 0.000 0.616 319 A CB -1.262 17.749 19.000 0.020 0.000 0.823 319 A HN 0.444 nan 8.150 nan 0.000 0.442 320 T N -1.507 113.103 114.554 0.093 0.000 2.915 320 T HA -0.108 4.242 4.350 -0.000 0.000 0.269 320 T C 1.803 176.523 174.700 0.035 0.000 1.071 320 T CA 1.807 63.960 62.100 0.088 0.000 1.132 320 T CB -0.332 68.624 68.868 0.148 0.000 0.878 320 T HN 0.358 nan 8.240 nan 0.000 0.479 321 M N 1.001 120.607 119.600 0.010 0.000 2.156 321 M HA 0.118 4.598 4.480 -0.000 0.000 0.264 321 M C 2.040 178.292 176.300 -0.081 0.000 1.067 321 M CA 1.757 57.030 55.300 -0.045 0.000 1.131 321 M CB -0.392 32.154 32.600 -0.089 0.000 1.368 321 M HN 0.266 nan 8.290 nan 0.000 0.416 322 E N -0.450 119.713 120.200 -0.063 0.000 2.077 322 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 322 E C 1.627 178.178 176.600 -0.081 0.000 0.989 322 E CA 1.319 57.674 56.400 -0.076 0.000 0.800 322 E CB -0.039 29.632 29.700 -0.048 0.000 0.746 322 E HN 0.547 nan 8.360 nan 0.000 0.452 323 N N 0.206 118.878 118.700 -0.047 0.000 2.244 323 N HA -0.122 4.617 4.740 -0.000 0.000 0.183 323 N C 1.579 177.058 175.510 -0.051 0.000 1.016 323 N CA 1.131 54.156 53.050 -0.040 0.000 0.866 323 N CB -0.203 38.276 38.487 -0.014 0.000 0.980 323 N HN 0.191 nan 8.380 nan 0.000 0.430 324 A N 0.779 123.573 122.820 -0.043 0.000 1.930 324 A HA -0.145 4.174 4.320 -0.000 0.000 0.217 324 A C 2.237 179.679 177.584 -0.237 0.000 1.175 324 A CA 1.219 53.242 52.037 -0.023 0.000 0.627 324 A CB -0.538 18.517 19.000 0.093 0.000 0.815 324 A HN 0.204 nan 8.150 nan 0.000 0.443 325 Q N 0.100 119.683 119.800 -0.362 0.000 2.061 325 Q HA -0.140 4.200 4.340 -0.000 0.000 0.204 325 Q C 1.722 177.482 176.000 -0.401 0.000 0.984 325 Q CA 2.145 57.586 55.803 -0.604 0.000 0.846 325 Q CB -0.181 28.330 28.738 -0.379 0.000 0.902 325 Q HN 0.663 nan 8.270 nan 0.000 0.421 326 K N -0.563 119.704 120.400 -0.221 0.000 2.459 326 K HA 0.139 4.459 4.320 -0.000 0.000 0.193 326 K C 0.802 177.338 176.600 -0.106 0.000 1.030 326 K CA 0.263 56.465 56.287 -0.141 0.000 1.026 326 K CB 0.273 32.717 32.500 -0.092 0.000 0.809 326 K HN 0.220 nan 8.250 nan 0.000 0.504 327 G N 1.277 110.015 108.800 -0.104 0.000 2.570 327 G HA2 0.003 3.963 3.960 -0.000 0.000 0.276 327 G HA3 0.003 3.963 3.960 -0.000 0.000 0.276 327 G C -0.984 173.923 174.900 0.012 0.000 1.346 327 G CA -0.388 44.694 45.100 -0.030 0.000 1.034 327 G HN 0.147 nan 8.290 nan 0.000 0.512 328 E N -0.503 119.752 120.200 0.091 0.000 2.191 328 E HA 0.271 4.621 4.350 -0.000 0.000 0.263 328 E C -0.223 176.571 176.600 0.322 0.000 0.881 328 E CA -0.872 55.630 56.400 0.171 0.000 0.757 328 E CB 1.073 30.865 29.700 0.154 0.000 1.147 328 E HN 0.124 nan 8.360 nan 0.000 0.414 329 I N 4.736 125.472 120.570 0.277 0.000 2.662 329 I HA -0.054 4.116 4.170 -0.000 0.000 0.285 329 I C 0.865 177.232 176.117 0.417 0.000 1.161 329 I CA 0.584 62.058 61.300 0.290 0.000 1.415 329 I CB 0.104 38.168 38.000 0.107 0.000 1.385 329 I HN 0.765 nan 8.210 nan 0.000 0.552 330 M N 9.479 129.373 119.600 0.489 0.000 2.427 330 M HA 0.134 4.614 4.480 -0.000 0.000 0.345 330 M C -2.103 174.294 176.300 0.161 0.000 1.653 330 M CA -1.122 54.317 55.300 0.232 0.000 1.138 330 M CB 0.300 32.941 32.600 0.069 0.000 1.995 330 M HN 0.230 nan 8.290 nan 0.000 0.459 331 P HA -0.023 nan 4.420 nan 0.000 0.264 331 P C -0.761 176.385 177.300 -0.256 0.000 1.183 331 P CA 0.416 63.227 63.100 -0.481 0.000 0.763 331 P CB 0.284 31.534 31.700 -0.750 0.000 0.807 332 N N 2.256 120.884 118.700 -0.120 0.000 2.336 332 N HA 0.031 4.771 4.740 -0.000 0.000 0.189 332 N C 0.487 175.985 175.510 -0.020 0.000 1.113 332 N CA -0.147 52.921 53.050 0.030 0.000 0.858 332 N CB -0.644 37.980 38.487 0.229 0.000 0.970 332 N HN 0.375 nan 8.380 nan 0.000 0.471 333 I N -3.187 117.290 120.570 -0.156 0.000 2.638 333 I HA 0.321 4.491 4.170 -0.000 0.000 0.286 333 I C -1.452 174.578 176.117 -0.144 0.000 1.088 333 I CA -2.067 59.153 61.300 -0.132 0.000 1.397 333 I CB 0.563 38.394 38.000 -0.282 0.000 1.414 333 I HN -0.217 nan 8.210 nan 0.000 0.566 334 P HA -0.122 nan 4.420 nan 0.000 0.228 334 P C 0.916 178.193 177.300 -0.037 0.000 1.151 334 P CA 1.079 64.154 63.100 -0.042 0.000 0.770 334 P CB 0.138 31.828 31.700 -0.017 0.000 0.786 335 Q N -1.375 118.351 119.800 -0.124 0.000 2.488 335 Q HA 0.081 4.421 4.340 -0.000 0.000 0.211 335 Q C 1.983 178.037 176.000 0.089 0.000 0.967 335 Q CA 0.762 56.526 55.803 -0.064 0.000 0.926 335 Q CB -0.667 27.935 28.738 -0.228 0.000 0.992 335 Q HN 0.179 nan 8.270 nan 0.000 0.506 336 M N -0.646 118.962 119.600 0.014 0.000 2.374 336 M HA -0.074 4.405 4.480 -0.000 0.000 0.264 336 M C 1.625 178.011 176.300 0.143 0.000 1.067 336 M CA 0.994 56.312 55.300 0.030 0.000 1.103 336 M CB -0.613 31.942 32.600 -0.075 0.000 1.402 336 M HN 0.119 nan 8.290 nan 0.000 0.444 337 S N 1.258 117.082 115.700 0.208 0.000 2.365 337 S HA -0.152 4.318 4.470 -0.000 0.000 0.225 337 S C 2.103 176.849 174.600 0.243 0.000 1.039 337 S CA 1.574 59.928 58.200 0.256 0.000 1.033 337 S CB -0.418 62.871 63.200 0.148 0.000 0.887 337 S HN 0.606 nan 8.310 nan 0.000 0.447 338 A N 1.007 123.943 122.820 0.193 0.000 1.898 338 A HA -0.033 4.287 4.320 -0.000 0.000 0.216 338 A C 1.905 179.590 177.584 0.167 0.000 1.181 338 A CA 1.400 53.545 52.037 0.180 0.000 0.620 338 A CB -0.905 18.194 19.000 0.166 0.000 0.819 338 A HN 0.493 nan 8.150 nan 0.000 0.442 339 F N -0.623 119.299 119.950 -0.047 0.000 2.091 339 F HA -0.249 4.278 4.527 -0.000 0.000 0.299 339 F C 2.047 177.726 175.800 -0.201 0.000 1.103 339 F CA 2.046 59.894 58.000 -0.254 0.000 1.228 339 F CB -0.473 38.207 39.000 -0.533 0.000 0.984 339 F HN 0.411 nan 8.300 nan 0.000 0.477 340 W N -1.287 120.073 121.300 0.100 0.000 2.338 340 W HA -0.240 4.420 4.660 -0.000 0.000 0.304 340 W C 2.449 178.947 176.519 -0.035 0.000 1.212 340 W CA 1.413 58.759 57.345 0.002 0.000 1.264 340 W CB -0.937 28.586 29.460 0.105 0.000 1.142 340 W HN 0.180 nan 8.180 nan 0.000 0.512 341 Y N 0.631 121.019 120.300 0.146 0.000 2.220 341 Y HA -0.083 4.467 4.550 -0.000 0.000 0.291 341 Y C 2.360 178.256 175.900 -0.005 0.000 1.129 341 Y CA 1.898 60.041 58.100 0.072 0.000 1.161 341 Y CB -0.699 37.804 38.460 0.070 0.000 0.997 341 Y HN -0.104 nan 8.280 nan 0.000 0.522 342 A N -0.660 122.170 122.820 0.016 0.000 1.898 342 A HA -0.137 4.183 4.320 -0.000 0.000 0.216 342 A C 2.209 179.673 177.584 -0.200 0.000 1.181 342 A CA 2.037 54.026 52.037 -0.081 0.000 0.620 342 A CB -1.222 17.760 19.000 -0.030 0.000 0.819 342 A HN 0.318 nan 8.150 nan 0.000 0.442 343 V N -0.069 119.648 119.914 -0.327 0.000 2.453 343 V HA -0.188 3.932 4.120 -0.000 0.000 0.247 343 V C 2.554 178.558 176.094 -0.150 0.000 1.048 343 V CA 2.071 64.184 62.300 -0.311 0.000 1.049 343 V CB -0.891 30.527 31.823 -0.674 0.000 0.672 343 V HN 0.681 nan 8.190 nan 0.000 0.457 344 R N 1.001 121.423 120.500 -0.131 0.000 2.115 344 R HA -0.210 4.130 4.340 -0.000 0.000 0.239 344 R C 2.295 178.514 176.300 -0.135 0.000 1.133 344 R CA 2.727 58.785 56.100 -0.071 0.000 0.935 344 R CB -1.079 29.175 30.300 -0.077 0.000 0.853 344 R HN 0.502 nan 8.270 nan 0.000 0.433 345 T N 0.373 114.766 114.554 -0.269 0.000 2.788 345 T HA -0.082 4.268 4.350 -0.000 0.000 0.268 345 T C 1.857 176.480 174.700 -0.129 0.000 1.044 345 T CA 1.274 63.223 62.100 -0.251 0.000 1.139 345 T CB -0.516 68.123 68.868 -0.383 0.000 0.867 345 T HN 0.484 nan 8.240 nan 0.000 0.454 346 A N 1.210 123.965 122.820 -0.109 0.000 1.883 346 A HA -0.079 4.241 4.320 -0.000 0.000 0.217 346 A C 2.604 180.169 177.584 -0.032 0.000 1.186 346 A CA 1.611 53.613 52.037 -0.059 0.000 0.624 346 A CB -1.099 17.870 19.000 -0.052 0.000 0.822 346 A HN 0.361 nan 8.150 nan 0.000 0.444 347 V N 0.460 120.364 119.914 -0.017 0.000 2.427 347 V HA -0.214 3.906 4.120 -0.000 0.000 0.248 347 V C 2.433 178.524 176.094 -0.004 0.000 1.051 347 V CA 1.526 63.833 62.300 0.012 0.000 1.048 347 V CB -0.698 31.163 31.823 0.063 0.000 0.666 347 V HN 0.486 nan 8.190 nan 0.000 0.456 348 I N 0.955 121.512 120.570 -0.022 0.000 2.142 348 I HA -0.193 3.977 4.170 -0.000 0.000 0.240 348 I C 2.332 178.432 176.117 -0.029 0.000 1.078 348 I CA 1.628 62.911 61.300 -0.028 0.000 1.343 348 I CB -1.562 36.409 38.000 -0.047 0.000 1.046 348 I HN 0.380 nan 8.210 nan 0.000 0.405 349 N N 1.182 119.862 118.700 -0.035 0.000 2.166 349 N HA -0.113 4.626 4.740 -0.000 0.000 0.186 349 N C 1.865 177.362 175.510 -0.021 0.000 1.019 349 N CA 1.645 54.679 53.050 -0.027 0.000 0.856 349 N CB -0.292 38.178 38.487 -0.028 0.000 0.993 349 N HN 0.392 nan 8.380 nan 0.000 0.426 350 A N 0.573 123.381 122.820 -0.020 0.000 1.930 350 A HA 0.212 4.532 4.320 -0.000 0.000 0.215 350 A C 2.284 179.855 177.584 -0.021 0.000 1.176 350 A CA 1.486 53.512 52.037 -0.018 0.000 0.632 350 A CB -0.535 18.456 19.000 -0.016 0.000 0.819 350 A HN 0.296 nan 8.150 nan 0.000 0.445 351 A N -0.634 122.174 122.820 -0.021 0.000 1.968 351 A HA 0.037 4.357 4.320 -0.000 0.000 0.217 351 A C 2.320 179.887 177.584 -0.027 0.000 1.169 351 A CA 1.734 53.755 52.037 -0.026 0.000 0.638 351 A CB -0.562 18.422 19.000 -0.026 0.000 0.812 351 A HN 0.411 nan 8.150 nan 0.000 0.446 352 S N -1.540 114.146 115.700 -0.024 0.000 2.428 352 S HA 0.271 4.740 4.470 -0.000 0.000 0.230 352 S C 1.561 176.149 174.600 -0.020 0.000 1.014 352 S CA 1.019 59.206 58.200 -0.021 0.000 0.957 352 S CB -0.101 63.088 63.200 -0.019 0.000 0.784 352 S HN 1.639 nan 8.310 nan 0.000 0.499 353 G N 1.328 110.116 108.800 -0.020 0.000 2.141 353 G HA2 -0.273 3.686 3.960 -0.000 0.000 0.242 353 G HA3 -0.273 3.686 3.960 -0.000 0.000 0.242 353 G C 0.830 175.722 174.900 -0.014 0.000 0.982 353 G CA 0.367 45.456 45.100 -0.018 0.000 0.662 353 G HN 0.446 nan 8.290 nan 0.000 0.527 354 R N -0.463 120.029 120.500 -0.013 0.000 2.115 354 R HA 0.092 4.431 4.340 -0.000 0.000 0.226 354 R C 1.199 177.494 176.300 -0.008 0.000 1.100 354 R CA 1.140 57.235 56.100 -0.010 0.000 0.980 354 R CB 0.069 30.363 30.300 -0.010 0.000 0.875 354 R HN 0.547 nan 8.270 nan 0.000 0.445 355 Q N -0.042 119.752 119.800 -0.010 0.000 2.423 355 Q HA 0.201 4.541 4.340 -0.000 0.000 0.278 355 Q C -0.836 175.158 176.000 -0.009 0.000 1.097 355 Q CA -0.615 55.183 55.803 -0.008 0.000 0.809 355 Q CB 2.574 31.306 28.738 -0.009 0.000 1.391 355 Q HN 0.080 nan 8.270 nan 0.000 0.428 356 T N -2.253 112.297 114.554 -0.006 0.000 2.913 356 T HA 0.144 4.494 4.350 -0.000 0.000 0.297 356 T C 1.393 176.089 174.700 -0.006 0.000 1.029 356 T CA -0.670 61.426 62.100 -0.006 0.000 1.104 356 T CB 0.763 69.629 68.868 -0.003 0.000 0.964 356 T HN 0.346 nan 8.240 nan 0.000 0.532 357 V N 1.999 121.909 119.914 -0.007 0.000 2.317 357 V HA -0.233 3.887 4.120 -0.000 0.000 0.251 357 V C 2.317 178.408 176.094 -0.005 0.000 1.065 357 V CA 2.364 64.659 62.300 -0.007 0.000 1.049 357 V CB -0.945 30.874 31.823 -0.006 0.000 0.651 357 V HN 0.881 nan 8.190 nan 0.000 0.450 358 D N 0.089 120.488 120.400 -0.001 0.000 2.084 358 D HA -0.169 4.471 4.640 -0.000 0.000 0.196 358 D C 2.236 178.537 176.300 0.001 0.000 0.985 358 D CA 1.640 55.641 54.000 0.001 0.000 0.826 358 D CB -0.358 40.444 40.800 0.004 0.000 0.978 358 D HN 0.795 nan 8.370 nan 0.000 0.456 359 E N 0.667 120.867 120.200 0.001 0.000 2.274 359 E HA 0.008 4.358 4.350 -0.000 0.000 0.194 359 E C 1.903 178.502 176.600 -0.001 0.000 0.996 359 E CA 0.895 57.297 56.400 0.002 0.000 0.840 359 E CB -0.117 29.585 29.700 0.003 0.000 0.772 359 E HN 0.180 nan 8.360 nan 0.000 0.491 360 A N 1.529 124.346 122.820 -0.005 0.000 1.969 360 A HA -0.024 4.296 4.320 -0.000 0.000 0.218 360 A C 2.185 179.762 177.584 -0.012 0.000 1.169 360 A CA 0.900 52.931 52.037 -0.010 0.000 0.635 360 A CB -0.410 18.582 19.000 -0.014 0.000 0.810 360 A HN 0.269 nan 8.150 nan 0.000 0.445 361 L N -1.358 119.861 121.223 -0.008 0.000 2.249 361 L HA 0.025 4.365 4.340 -0.000 0.000 0.207 361 L C 2.445 179.312 176.870 -0.005 0.000 1.090 361 L CA 1.084 55.920 54.840 -0.007 0.000 0.802 361 L CB -0.222 41.835 42.059 -0.003 0.000 0.947 361 L HN 0.378 nan 8.230 nan 0.000 0.453 362 K N 0.379 120.778 120.400 -0.001 0.000 2.057 362 K HA -0.189 4.131 4.320 -0.000 0.000 0.207 362 K C 1.590 178.194 176.600 0.007 0.000 1.049 362 K CA 1.653 57.942 56.287 0.003 0.000 0.931 362 K CB 0.082 32.586 32.500 0.006 0.000 0.714 362 K HN 0.201 nan 8.250 nan 0.000 0.440 363 D N 0.378 120.782 120.400 0.007 0.000 2.117 363 D HA -0.133 4.507 4.640 -0.000 0.000 0.197 363 D C 1.804 178.112 176.300 0.013 0.000 0.987 363 D CA 1.305 55.313 54.000 0.013 0.000 0.829 363 D CB -0.209 40.598 40.800 0.013 0.000 0.961 363 D HN 0.351 nan 8.370 nan 0.000 0.460 364 A N 0.803 123.622 122.820 -0.002 0.000 1.940 364 A HA -0.264 4.056 4.320 -0.000 0.000 0.219 364 A C 2.158 179.737 177.584 -0.008 0.000 1.176 364 A CA 1.955 53.983 52.037 -0.015 0.000 0.631 364 A CB -0.678 18.293 19.000 -0.048 0.000 0.814 364 A HN 0.247 nan 8.150 nan 0.000 0.446 365 Q N -0.868 118.930 119.800 -0.004 0.000 2.083 365 Q HA -0.113 4.227 4.340 -0.000 0.000 0.198 365 Q C 1.923 177.938 176.000 0.025 0.000 0.969 365 Q CA 1.938 57.742 55.803 0.002 0.000 0.838 365 Q CB -0.227 28.508 28.738 -0.006 0.000 0.900 365 Q HN 0.613 nan 8.270 nan 0.000 0.436 366 T N 0.771 115.341 114.554 0.027 0.000 2.915 366 T HA -0.067 4.283 4.350 -0.000 0.000 0.269 366 T C 1.582 176.310 174.700 0.047 0.000 1.071 366 T CA 0.805 62.927 62.100 0.037 0.000 1.132 366 T CB -0.076 68.811 68.868 0.031 0.000 0.878 366 T HN 0.254 nan 8.240 nan 0.000 0.479 367 R N 0.752 121.282 120.500 0.049 0.000 2.081 367 R HA 0.072 4.411 4.340 -0.000 0.000 0.235 367 R C 2.401 178.747 176.300 0.078 0.000 1.131 367 R CA 1.036 57.177 56.100 0.068 0.000 0.960 367 R CB -0.720 29.630 30.300 0.084 0.000 0.856 367 R HN 0.444 nan 8.270 nan 0.000 0.436 368 I N 0.155 120.771 120.570 0.077 0.000 2.193 368 I HA -0.138 4.032 4.170 -0.000 0.000 0.240 368 I C 1.563 177.753 176.117 0.122 0.000 1.084 368 I CA 0.887 62.253 61.300 0.111 0.000 1.365 368 I CB -0.347 37.712 38.000 0.098 0.000 1.064 368 I HN 0.055 nan 8.210 nan 0.000 0.410 369 T N 1.283 115.896 114.554 0.099 0.000 2.907 369 T HA 0.219 4.568 4.350 -0.000 0.000 0.298 369 T C 0.007 174.752 174.700 0.075 0.000 1.017 369 T CA -0.252 61.906 62.100 0.096 0.000 1.118 369 T CB 0.179 69.098 68.868 0.085 0.000 0.948 369 T HN 0.226 nan 8.240 nan 0.000 0.531 370 K N 0.000 120.442 120.400 0.071 0.000 2.780 370 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 370 K CA 0.000 56.320 56.287 0.055 0.000 0.838 370 K CB 0.000 32.528 32.500 0.047 0.000 1.064 370 K HN 0.000 nan 8.250 nan 0.000 0.543