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 1mlb_1_B DATA FIRST_RESID 1 DATA SEQUENCE QVQLQESGAE VMKPGASVKI ScKATGYTFS TYWIEWVKQR PGHGLEWIGE DATA SEQUENCE ILPGSGSTYY NEKFKGKATF TADTSSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GNYGYWGQGT TLTVSSASTT PPSVFPLAPG SAAQTNSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP RPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPRDC 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.962 176.000 -0.064 0.000 1.003 1 Q CA 0.000 55.789 55.803 -0.023 0.000 1.022 1 Q CB 0.000 28.741 28.738 0.005 0.000 1.108 2 V N 1.459 121.260 119.914 -0.188 0.000 2.415 2 V HA 0.205 4.325 4.120 0.000 0.000 0.267 2 V C -0.336 175.652 176.094 -0.177 0.000 1.042 2 V CA 0.121 62.224 62.300 -0.328 0.000 1.000 2 V CB 0.420 31.602 31.823 -1.068 0.000 1.015 2 V HN 0.610 nan 8.190 nan 0.000 0.478 3 Q N 4.286 124.060 119.800 -0.043 0.000 2.282 3 Q HA 0.615 4.955 4.340 0.000 0.000 0.260 3 Q C -1.016 175.008 176.000 0.041 0.000 0.964 3 Q CA -0.297 55.512 55.803 0.009 0.000 0.880 3 Q CB 1.794 30.538 28.738 0.010 0.000 1.286 3 Q HN 0.713 nan 8.270 nan 0.000 0.445 4 L N 4.048 125.301 121.223 0.051 0.000 2.417 4 L HA 0.396 4.736 4.340 0.000 0.000 0.259 4 L C -0.869 176.029 176.870 0.046 0.000 1.023 4 L CA -0.325 54.545 54.840 0.049 0.000 0.901 4 L CB 1.457 43.548 42.059 0.053 0.000 1.227 4 L HN 0.577 nan 8.230 nan 0.000 0.454 5 Q N 2.716 122.529 119.800 0.022 0.000 2.303 5 Q HA 0.349 4.689 4.340 0.000 0.000 0.257 5 Q C -0.472 175.549 176.000 0.034 0.000 0.941 5 Q CA -0.333 55.488 55.803 0.030 0.000 0.931 5 Q CB 2.434 31.179 28.738 0.012 0.000 1.215 5 Q HN 0.534 nan 8.270 nan 0.000 0.437 6 E N 0.801 121.039 120.200 0.063 0.000 2.302 6 E HA 0.345 4.695 4.350 0.000 0.000 0.255 6 E C -0.348 176.297 176.600 0.076 0.000 1.099 6 E CA -0.620 55.832 56.400 0.087 0.000 0.929 6 E CB 1.001 30.778 29.700 0.128 0.000 1.203 6 E HN 0.563 nan 8.360 nan 0.000 0.459 7 S N -0.428 115.328 115.700 0.093 0.000 2.632 7 S HA 0.445 4.915 4.470 0.000 0.000 0.271 7 S C 0.604 175.244 174.600 0.067 0.000 1.260 7 S CA -0.706 57.538 58.200 0.075 0.000 1.010 7 S CB 1.160 64.413 63.200 0.089 0.000 0.965 7 S HN 0.633 nan 8.310 nan 0.000 0.534 8 G N 0.154 108.984 108.800 0.049 0.000 2.716 8 G HA2 0.455 4.415 3.960 0.000 0.000 0.251 8 G HA3 0.455 4.415 3.960 0.000 0.000 0.251 8 G C 0.319 175.244 174.900 0.042 0.000 1.224 8 G CA -0.392 44.731 45.100 0.038 0.000 0.891 8 G HN 1.240 nan 8.290 nan 0.000 0.561 9 A N -0.171 122.667 122.820 0.029 0.000 2.483 9 A HA 0.494 4.814 4.320 0.000 0.000 0.238 9 A C 0.249 177.854 177.584 0.034 0.000 1.070 9 A CA 0.241 52.297 52.037 0.032 0.000 0.770 9 A CB 0.243 19.250 19.000 0.011 0.000 1.008 9 A HN 0.539 nan 8.150 nan 0.000 0.497 10 E N 0.602 120.831 120.200 0.049 0.000 2.272 10 E HA 0.500 4.850 4.350 0.000 0.000 0.269 10 E C -1.531 175.109 176.600 0.066 0.000 0.877 10 E CA -0.629 55.801 56.400 0.050 0.000 0.755 10 E CB 1.984 31.713 29.700 0.049 0.000 1.192 10 E HN 0.264 nan 8.360 nan 0.000 0.422 11 V N 4.074 124.032 119.914 0.073 0.000 2.350 11 V HA 0.426 4.546 4.120 0.000 0.000 0.285 11 V C -0.209 175.960 176.094 0.125 0.000 1.014 11 V CA -0.495 61.879 62.300 0.122 0.000 0.831 11 V CB 1.033 32.932 31.823 0.127 0.000 1.000 11 V HN 0.565 nan 8.190 nan 0.000 0.433 12 M N 3.473 123.144 119.600 0.119 0.000 2.690 12 M HA 0.590 5.070 4.480 0.000 0.000 0.302 12 M C -0.440 175.908 176.300 0.080 0.000 1.234 12 M CA -0.986 54.362 55.300 0.081 0.000 0.853 12 M CB 2.432 35.062 32.600 0.050 0.000 1.748 12 M HN 0.396 nan 8.290 nan 0.000 0.469 13 K N 1.768 122.197 120.400 0.049 0.000 2.118 13 K HA 0.439 4.759 4.320 0.000 0.000 0.264 13 K C -2.283 174.329 176.600 0.019 0.000 1.000 13 K CA -1.289 55.015 56.287 0.029 0.000 0.929 13 K CB 0.376 32.884 32.500 0.014 0.000 1.021 13 K HN 0.286 nan 8.250 nan 0.000 0.463 14 P HA 0.018 nan 4.420 nan 0.000 0.271 14 P C 0.371 177.669 177.300 -0.004 0.000 1.216 14 P CA 0.331 63.434 63.100 0.005 0.000 0.771 14 P CB 0.832 32.532 31.700 0.001 0.000 0.864 15 G N 1.278 110.074 108.800 -0.007 0.000 2.184 15 G HA2 -0.191 3.769 3.960 0.000 0.000 0.264 15 G HA3 -0.191 3.769 3.960 0.000 0.000 0.264 15 G C 0.479 175.368 174.900 -0.018 0.000 0.975 15 G CA 0.278 45.368 45.100 -0.016 0.000 0.642 15 G HN 0.872 nan 8.290 nan 0.000 0.536 16 A N -0.667 122.145 122.820 -0.012 0.000 2.388 16 A HA 0.885 5.205 4.320 0.000 0.000 0.280 16 A C 0.644 178.212 177.584 -0.027 0.000 1.377 16 A CA 0.731 52.759 52.037 -0.016 0.000 0.863 16 A CB 0.836 19.833 19.000 -0.005 0.000 1.416 16 A HN 1.109 nan 8.150 nan 0.000 0.517 17 S N -2.040 113.641 115.700 -0.032 0.000 2.547 17 S HA 0.564 5.034 4.470 0.000 0.000 0.281 17 S C -1.373 173.197 174.600 -0.049 0.000 1.118 17 S CA -0.373 57.797 58.200 -0.050 0.000 0.947 17 S CB 1.568 64.733 63.200 -0.059 0.000 1.053 17 S HN 1.059 nan 8.310 nan 0.000 0.482 18 V N 3.466 123.339 119.914 -0.069 0.000 2.823 18 V HA 0.700 4.820 4.120 0.000 0.000 0.312 18 V C -1.118 174.922 176.094 -0.090 0.000 1.072 18 V CA -0.710 61.551 62.300 -0.065 0.000 0.937 18 V CB 2.029 33.816 31.823 -0.060 0.000 1.013 18 V HN 0.825 nan 8.190 nan 0.000 0.430 19 K N 5.683 126.050 120.400 -0.054 0.000 2.450 19 K HA 0.640 4.960 4.320 0.000 0.000 0.257 19 K C -1.331 175.289 176.600 0.034 0.000 0.953 19 K CA -0.419 55.851 56.287 -0.029 0.000 0.844 19 K CB 1.325 33.809 32.500 -0.027 0.000 1.103 19 K HN 0.677 nan 8.250 nan 0.000 0.429 20 I N 3.612 124.191 120.570 0.016 0.000 2.339 20 I HA 0.198 4.368 4.170 0.000 0.000 0.290 20 I C 0.054 176.271 176.117 0.166 0.000 0.994 20 I CA -0.604 60.730 61.300 0.057 0.000 1.191 20 I CB 1.807 39.782 38.000 -0.042 0.000 1.343 20 I HN 0.628 nan 8.210 nan 0.000 0.458 21 S N 5.266 121.081 115.700 0.192 0.000 2.617 21 S HA 0.529 4.999 4.470 0.000 0.000 0.283 21 S C -0.610 174.087 174.600 0.162 0.000 1.189 21 S CA -0.614 57.622 58.200 0.059 0.000 1.036 21 S CB 1.872 65.045 63.200 -0.045 0.000 1.014 21 S HN 0.759 nan 8.310 nan 0.000 0.522 22 c N 4.166 122.807 118.600 0.067 0.000 2.654 22 c HA 0.523 5.093 4.570 0.000 0.000 0.315 22 c C -0.317 173.721 174.090 -0.086 0.000 1.054 22 c CA -0.696 55.648 56.329 0.026 0.000 1.419 22 c CB -0.470 42.007 42.510 -0.056 0.000 1.889 22 c HN 1.025 nan 8.230 nan 0.000 0.447 23 K N 3.606 123.948 120.400 -0.097 0.000 2.249 23 K HA 0.671 4.991 4.320 0.000 0.000 0.280 23 K C -0.031 176.491 176.600 -0.130 0.000 1.033 23 K CA 0.074 56.263 56.287 -0.163 0.000 0.946 23 K CB 1.312 33.735 32.500 -0.129 0.000 1.005 23 K HN 0.823 nan 8.250 nan 0.000 0.469 24 A N 2.836 125.528 122.820 -0.213 0.000 2.340 24 A HA 0.698 5.018 4.320 0.000 0.000 0.331 24 A C -0.860 176.615 177.584 -0.182 0.000 1.140 24 A CA -0.441 51.532 52.037 -0.106 0.000 0.801 24 A CB 1.607 20.559 19.000 -0.080 0.000 1.234 24 A HN 0.710 nan 8.150 nan 0.000 0.469 25 T N -0.624 113.892 114.554 -0.062 0.000 2.802 25 T HA 0.587 4.937 4.350 0.000 0.000 0.311 25 T C 0.480 175.218 174.700 0.063 0.000 1.405 25 T CA 0.443 62.502 62.100 -0.068 0.000 1.016 25 T CB 1.564 70.402 68.868 -0.050 0.000 1.352 25 T HN 2.343 nan 8.240 nan 0.000 0.498 26 G N 1.007 109.818 108.800 0.018 0.000 2.147 26 G HA2 -0.136 3.824 3.960 0.000 0.000 0.244 26 G HA3 -0.136 3.824 3.960 0.000 0.000 0.244 26 G C -0.253 174.735 174.900 0.146 0.000 1.005 26 G CA 1.221 46.351 45.100 0.049 0.000 0.713 26 G HN 1.575 nan 8.290 nan 0.000 0.515 27 Y N -3.612 116.657 120.300 -0.052 0.000 2.818 27 Y HA 0.666 5.216 4.550 0.000 0.000 0.341 27 Y C -0.318 175.627 175.900 0.075 0.000 1.283 27 Y CA -0.851 57.241 58.100 -0.012 0.000 1.075 27 Y CB 0.220 38.617 38.460 -0.105 0.000 1.370 27 Y HN 0.219 nan 8.280 nan 0.000 0.448 28 T N 3.421 118.077 114.554 0.169 0.000 2.891 28 T HA 0.148 4.498 4.350 0.000 0.000 0.315 28 T C 0.381 175.118 174.700 0.062 0.000 1.054 28 T CA -0.275 61.872 62.100 0.078 0.000 0.958 28 T CB -0.247 68.694 68.868 0.120 0.000 1.008 28 T HN 0.609 nan 8.240 nan 0.000 0.521 29 F N 3.464 123.199 119.950 -0.359 0.000 2.147 29 F HA -0.213 4.314 4.527 0.001 0.000 0.301 29 F C 2.132 177.894 175.800 -0.063 0.000 1.084 29 F CA 1.695 59.466 58.000 -0.383 0.000 1.268 29 F CB -0.384 38.395 39.000 -0.368 0.000 1.009 29 F HN 0.488 nan 8.300 nan 0.000 0.486 30 S N -0.927 114.616 115.700 -0.262 0.000 2.453 30 S HA -0.122 4.348 4.470 0.000 0.000 0.231 30 S C 1.885 176.318 174.600 -0.280 0.000 1.005 30 S CA 1.207 59.211 58.200 -0.328 0.000 0.949 30 S CB -0.630 62.479 63.200 -0.152 0.000 0.774 30 S HN 0.461 nan 8.310 nan 0.000 0.510 31 T N 1.281 115.736 114.554 -0.165 0.000 2.668 31 T HA -0.000 4.350 4.350 0.000 0.000 0.262 31 T C 0.161 174.595 174.700 -0.444 0.000 1.045 31 T CA 1.177 63.087 62.100 -0.316 0.000 1.152 31 T CB -0.270 68.395 68.868 -0.338 0.000 0.864 31 T HN 0.387 nan 8.240 nan 0.000 0.419 32 Y N -1.111 119.161 120.300 -0.046 0.000 2.352 32 Y HA 0.431 4.982 4.550 0.000 0.000 0.326 32 Y C -0.310 175.510 175.900 -0.132 0.000 1.166 32 Y CA -2.326 55.767 58.100 -0.011 0.000 1.182 32 Y CB 0.289 38.804 38.460 0.092 0.000 1.216 32 Y HN 0.177 nan 8.280 nan 0.000 0.474 33 W N 3.338 124.700 121.300 0.104 0.000 2.253 33 W HA 0.316 4.977 4.660 0.000 0.000 0.322 33 W C -0.494 176.032 176.519 0.012 0.000 1.342 33 W CA -0.170 57.196 57.345 0.035 0.000 1.218 33 W CB 0.349 29.848 29.460 0.064 0.000 1.205 33 W HN 0.162 nan 8.180 nan 0.000 0.551 34 I N 4.770 125.425 120.570 0.140 0.000 2.315 34 I HA 0.134 4.304 4.170 0.000 0.000 0.291 34 I C 0.304 176.310 176.117 -0.186 0.000 1.006 34 I CA -0.832 60.417 61.300 -0.084 0.000 1.265 34 I CB 0.721 38.639 38.000 -0.136 0.000 1.387 34 I HN 0.347 nan 8.210 nan 0.000 0.475 35 E N 5.141 125.145 120.200 -0.326 0.000 2.283 35 E HA 0.339 4.689 4.350 0.000 0.000 0.267 35 E C -1.372 174.818 176.600 -0.683 0.000 1.045 35 E CA -0.318 55.873 56.400 -0.348 0.000 0.884 35 E CB 1.531 30.966 29.700 -0.442 0.000 1.106 35 E HN 0.371 nan 8.360 nan 0.000 0.408 36 W N 0.461 121.498 121.300 -0.439 0.000 2.683 36 W HA 0.436 5.097 4.660 0.000 0.000 0.329 36 W C -0.875 175.503 176.519 -0.235 0.000 1.037 36 W CA -0.601 56.567 57.345 -0.296 0.000 1.232 36 W CB 1.510 30.814 29.460 -0.260 0.000 1.390 36 W HN 0.059 nan 8.180 nan 0.000 0.465 37 V N 3.418 123.454 119.914 0.204 0.000 2.656 37 V HA 0.456 4.576 4.120 0.000 0.000 0.307 37 V C -0.390 175.897 176.094 0.320 0.000 1.051 37 V CA -1.526 60.920 62.300 0.244 0.000 0.893 37 V CB 1.869 33.886 31.823 0.323 0.000 0.999 37 V HN 0.397 nan 8.190 nan 0.000 0.426 38 K N 3.607 124.127 120.400 0.200 0.000 2.274 38 K HA 0.536 4.856 4.320 0.000 0.000 0.262 38 K C -0.864 175.777 176.600 0.069 0.000 0.961 38 K CA -0.512 55.800 56.287 0.043 0.000 0.833 38 K CB 1.471 34.028 32.500 0.094 0.000 1.102 38 K HN 0.785 nan 8.250 nan 0.000 0.436 39 Q N 4.961 124.741 119.800 -0.033 0.000 2.347 39 Q HA 0.242 4.582 4.340 0.000 0.000 0.265 39 Q C -1.125 174.879 176.000 0.006 0.000 1.024 39 Q CA -0.680 55.166 55.803 0.072 0.000 0.731 39 Q CB 1.134 29.999 28.738 0.211 0.000 1.245 39 Q HN 0.533 nan 8.270 nan 0.000 0.472 40 R N 3.470 124.021 120.500 0.085 0.000 2.441 40 R HA 0.286 4.626 4.340 0.000 0.000 0.284 40 R C -2.290 174.101 176.300 0.152 0.000 1.070 40 R CA -1.767 54.416 56.100 0.137 0.000 1.047 40 R CB 0.424 30.869 30.300 0.242 0.000 1.016 40 R HN 0.447 nan 8.270 nan 0.000 0.477 41 P HA -0.081 nan 4.420 nan 0.000 0.250 41 P C -0.183 177.057 177.300 -0.101 0.000 1.161 41 P CA 0.887 64.010 63.100 0.038 0.000 0.863 41 P CB 0.047 31.784 31.700 0.061 0.000 0.827 42 G N 3.237 111.967 108.800 -0.117 0.000 2.331 42 G HA2 -0.255 3.705 3.960 0.000 0.000 0.254 42 G HA3 -0.255 3.705 3.960 0.000 0.000 0.254 42 G C -0.013 174.586 174.900 -0.501 0.000 0.879 42 G CA -0.109 44.856 45.100 -0.223 0.000 1.287 42 G HN 0.798 nan 8.290 nan 0.000 0.383 43 H N -0.489 118.613 119.070 0.054 0.000 3.503 43 H HA 0.419 4.975 4.556 0.000 0.000 0.258 43 H C 1.263 176.637 175.328 0.077 0.000 1.201 43 H CA 0.387 56.473 56.048 0.064 0.000 1.024 43 H CB 0.242 30.045 29.762 0.069 0.000 2.932 43 H HN 1.810 nan 8.280 nan 0.000 0.702 44 G N 0.859 109.746 108.800 0.146 0.000 2.553 44 G HA2 -0.267 3.693 3.960 0.000 0.000 0.242 44 G HA3 -0.267 3.693 3.960 0.000 0.000 0.242 44 G C -0.969 174.021 174.900 0.150 0.000 1.277 44 G CA -0.321 44.858 45.100 0.131 0.000 0.910 44 G HN 0.172 nan 8.290 nan 0.000 0.576 45 L N 0.450 121.773 121.223 0.166 0.000 2.410 45 L HA 0.587 4.927 4.340 0.000 0.000 0.270 45 L C -0.313 176.699 176.870 0.236 0.000 0.983 45 L CA -0.622 54.339 54.840 0.200 0.000 0.822 45 L CB 2.137 44.306 42.059 0.184 0.000 1.285 45 L HN 0.732 nan 8.230 nan 0.000 0.409 46 E N 1.992 122.342 120.200 0.250 0.000 2.199 46 E HA 0.172 4.522 4.350 0.000 0.000 0.269 46 E C -1.594 175.169 176.600 0.270 0.000 0.899 46 E CA -0.664 55.904 56.400 0.281 0.000 0.772 46 E CB 2.328 32.212 29.700 0.307 0.000 1.155 46 E HN 0.368 nan 8.360 nan 0.000 0.408 47 W N 4.979 126.364 121.300 0.141 0.000 2.388 47 W HA 0.254 4.914 4.660 0.000 0.000 0.308 47 W C -0.119 176.409 176.519 0.015 0.000 1.263 47 W CA -0.145 57.260 57.345 0.099 0.000 1.286 47 W CB 0.313 29.858 29.460 0.143 0.000 1.294 47 W HN 0.646 nan 8.180 nan 0.000 0.493 48 I N 4.922 125.153 120.570 -0.564 0.000 2.429 48 I HA 0.280 4.450 4.170 0.000 0.000 0.247 48 I C 1.560 177.257 176.117 -0.700 0.000 1.099 48 I CA 1.137 61.977 61.300 -0.767 0.000 1.422 48 I CB -0.506 37.112 38.000 -0.636 0.000 1.112 48 I HN 0.605 nan 8.210 nan 0.000 0.430 49 G N 0.398 108.513 108.800 -1.141 0.000 2.360 49 G HA2 0.387 4.348 3.960 0.000 0.000 0.276 49 G HA3 0.387 4.348 3.960 0.000 0.000 0.276 49 G C -1.766 172.665 174.900 -0.781 0.000 1.256 49 G CA -0.391 44.056 45.100 -1.088 0.000 0.890 49 G HN 0.260 nan 8.290 nan 0.000 0.486 50 E N -1.621 118.369 120.200 -0.350 0.000 2.422 50 E HA 0.684 5.034 4.350 0.000 0.000 0.280 50 E C -1.748 174.936 176.600 0.140 0.000 1.091 50 E CA -0.999 55.345 56.400 -0.092 0.000 0.849 50 E CB 2.319 32.222 29.700 0.339 0.000 1.353 50 E HN 0.851 nan 8.360 nan 0.000 0.449 51 I N 1.421 122.183 120.570 0.321 0.000 2.692 51 I HA 0.277 4.447 4.170 0.000 0.000 0.293 51 I C -1.890 174.113 176.117 -0.190 0.000 1.200 51 I CA -1.221 60.213 61.300 0.223 0.000 1.036 51 I CB 2.009 40.099 38.000 0.150 0.000 1.258 51 I HN 0.572 nan 8.210 nan 0.000 0.421 52 L N 10.668 131.374 121.223 -0.863 0.000 2.255 52 L HA 0.562 4.902 4.340 0.000 0.000 0.289 52 L C -1.985 174.527 176.870 -0.597 0.000 1.046 52 L CA -2.059 52.067 54.840 -1.190 0.000 0.816 52 L CB 0.677 41.624 42.059 -1.854 0.000 1.197 52 L HN 0.343 nan 8.230 nan 0.000 0.427 53 P HA -0.094 nan 4.420 nan 0.000 0.217 53 P C 1.298 178.421 177.300 -0.296 0.000 1.148 53 P CA 1.443 64.271 63.100 -0.453 0.000 0.828 53 P CB 0.226 31.292 31.700 -1.056 0.000 0.783 54 G N 0.262 108.867 108.800 -0.324 0.000 2.556 54 G HA2 -0.221 3.739 3.960 0.000 0.000 0.215 54 G HA3 -0.221 3.739 3.960 0.000 0.000 0.215 54 G C 1.727 176.538 174.900 -0.148 0.000 1.258 54 G CA 1.714 46.693 45.100 -0.202 0.000 0.811 54 G HN 0.367 nan 8.290 nan 0.000 0.557 55 S N -0.059 115.539 115.700 -0.170 0.000 2.343 55 S HA 0.236 4.706 4.470 0.000 0.000 0.219 55 S C 2.016 176.576 174.600 -0.066 0.000 1.033 55 S CA 1.804 59.942 58.200 -0.104 0.000 1.014 55 S CB -0.614 62.520 63.200 -0.111 0.000 0.915 55 S HN 1.763 nan 8.310 nan 0.000 0.435 56 G N 0.583 109.323 108.800 -0.099 0.000 2.205 56 G HA2 -0.148 3.812 3.960 0.000 0.000 0.180 56 G HA3 -0.148 3.812 3.960 0.000 0.000 0.180 56 G C 0.089 175.007 174.900 0.029 0.000 1.004 56 G CA -0.093 44.993 45.100 -0.023 0.000 0.670 56 G HN 0.931 nan 8.290 nan 0.000 0.496 57 S N 0.641 116.350 115.700 0.016 0.000 2.573 57 S HA 0.541 5.012 4.470 0.000 0.000 0.277 57 S C 0.289 175.049 174.600 0.268 0.000 1.346 57 S CA 0.725 59.028 58.200 0.172 0.000 1.034 57 S CB 1.537 64.895 63.200 0.263 0.000 0.879 57 S HN 1.647 nan 8.310 nan 0.000 0.528 58 T N -0.508 114.238 114.554 0.320 0.000 3.335 58 T HA 0.397 4.748 4.350 0.000 0.000 0.321 58 T C -1.277 173.492 174.700 0.116 0.000 0.960 58 T CA -0.632 61.623 62.100 0.259 0.000 1.034 58 T CB 0.315 69.272 68.868 0.148 0.000 1.040 58 T HN 0.614 nan 8.240 nan 0.000 0.454 59 Y N 3.815 124.128 120.300 0.022 0.000 2.330 59 Y HA 0.664 5.214 4.550 0.000 0.000 0.336 59 Y C -1.570 174.236 175.900 -0.157 0.000 1.036 59 Y CA -1.144 56.955 58.100 -0.002 0.000 1.125 59 Y CB 0.916 39.441 38.460 0.109 0.000 1.194 59 Y HN 0.721 nan 8.280 nan 0.000 0.469 60 Y N 3.645 123.666 120.300 -0.465 0.000 2.468 60 Y HA 0.263 4.813 4.550 0.000 0.000 0.342 60 Y C 0.104 175.636 175.900 -0.614 0.000 1.021 60 Y CA -1.313 56.562 58.100 -0.374 0.000 1.079 60 Y CB 1.034 39.377 38.460 -0.195 0.000 1.226 60 Y HN 0.601 nan 8.280 nan 0.000 0.460 61 N N 2.331 120.968 118.700 -0.104 0.000 2.468 61 N HA -0.066 4.674 4.740 0.000 0.000 0.265 61 N C 1.085 176.709 175.510 0.190 0.000 1.199 61 N CA 0.492 53.635 53.050 0.156 0.000 0.928 61 N CB 0.765 39.456 38.487 0.341 0.000 1.059 61 N HN 0.963 nan 8.380 nan 0.000 0.467 62 E N 3.518 123.803 120.200 0.143 0.000 2.086 62 E HA -0.310 4.040 4.350 0.000 0.000 0.205 62 E C 1.112 177.738 176.600 0.043 0.000 1.027 62 E CA 1.531 57.983 56.400 0.086 0.000 0.830 62 E CB 0.031 29.789 29.700 0.097 0.000 0.751 62 E HN 0.624 nan 8.360 nan 0.000 0.456 63 K N -0.821 119.609 120.400 0.049 0.000 2.286 63 K HA -0.166 4.155 4.320 0.000 0.000 0.203 63 K C 0.908 177.278 176.600 -0.382 0.000 1.045 63 K CA 1.203 57.404 56.287 -0.144 0.000 0.935 63 K CB -0.060 32.358 32.500 -0.137 0.000 0.737 63 K HN 0.152 nan 8.250 nan 0.000 0.460 64 F N 0.045 119.980 119.950 -0.024 0.000 2.661 64 F HA 0.171 4.699 4.527 0.000 0.000 0.306 64 F C 1.478 177.163 175.800 -0.192 0.000 1.094 64 F CA -0.472 57.486 58.000 -0.071 0.000 1.254 64 F CB 0.452 39.438 39.000 -0.023 0.000 1.040 64 F HN -0.218 nan 8.300 nan 0.000 0.562 65 K N 0.719 121.074 120.400 -0.075 0.000 1.998 65 K HA -0.191 4.130 4.320 0.000 0.000 0.228 65 K C 1.896 178.305 176.600 -0.319 0.000 1.053 65 K CA 1.800 57.970 56.287 -0.195 0.000 0.988 65 K CB -1.149 31.280 32.500 -0.117 0.000 0.735 65 K HN 0.345 nan 8.250 nan 0.000 0.448 66 G N 0.522 109.185 108.800 -0.228 0.000 3.707 66 G HA2 0.053 4.013 3.960 0.000 0.000 0.286 66 G HA3 0.053 4.013 3.960 0.000 0.000 0.286 66 G C 1.113 175.883 174.900 -0.217 0.000 1.112 66 G CA 0.041 44.994 45.100 -0.246 0.000 0.861 66 G HN 0.325 nan 8.290 nan 0.000 0.534 67 K N -0.313 119.966 120.400 -0.202 0.000 2.350 67 K HA 0.557 4.878 4.320 0.000 0.000 0.196 67 K C 0.975 177.475 176.600 -0.168 0.000 1.084 67 K CA 0.410 56.617 56.287 -0.133 0.000 0.967 67 K CB 0.485 32.952 32.500 -0.055 0.000 0.950 67 K HN 0.113 nan 8.250 nan 0.000 0.512 68 A N 0.588 123.257 122.820 -0.252 0.000 2.325 68 A HA 0.599 4.919 4.320 0.000 0.000 0.333 68 A C -1.018 176.175 177.584 -0.651 0.000 1.155 68 A CA -0.540 51.259 52.037 -0.397 0.000 0.814 68 A CB 1.472 20.288 19.000 -0.308 0.000 1.206 68 A HN 0.182 nan 8.150 nan 0.000 0.482 69 T N 2.550 116.759 114.554 -0.574 0.000 3.066 69 T HA 0.462 4.812 4.350 0.000 0.000 0.318 69 T C -1.211 173.347 174.700 -0.236 0.000 0.979 69 T CA -0.103 61.755 62.100 -0.404 0.000 1.025 69 T CB -0.107 68.621 68.868 -0.233 0.000 1.002 69 T HN 0.344 nan 8.240 nan 0.000 0.453 70 F N 2.850 122.912 119.950 0.187 0.000 2.404 70 F HA 0.663 5.191 4.527 0.000 0.000 0.345 70 F C 1.286 177.179 175.800 0.156 0.000 1.110 70 F CA -0.955 57.116 58.000 0.118 0.000 1.130 70 F CB 0.930 40.005 39.000 0.124 0.000 1.129 70 F HN 0.523 nan 8.300 nan 0.000 0.500 71 T N -0.316 114.463 114.554 0.375 0.000 2.804 71 T HA 0.962 5.312 4.350 0.000 0.000 0.290 71 T C -1.100 173.836 174.700 0.394 0.000 1.099 71 T CA -0.825 61.458 62.100 0.304 0.000 1.011 71 T CB 1.997 70.981 68.868 0.193 0.000 1.291 71 T HN 1.024 nan 8.240 nan 0.000 0.523 72 A N 0.625 123.657 122.820 0.355 0.000 2.589 72 A HA 0.682 5.002 4.320 0.000 0.000 0.296 72 A C -1.928 175.869 177.584 0.354 0.000 1.062 72 A CA -0.678 51.592 52.037 0.388 0.000 0.686 72 A CB 1.885 21.062 19.000 0.296 0.000 1.282 72 A HN 0.928 nan 8.150 nan 0.000 0.404 73 D N 1.471 122.073 120.400 0.337 0.000 2.440 73 D HA 0.394 5.034 4.640 0.000 0.000 0.252 73 D C 1.176 177.572 176.300 0.160 0.000 1.180 73 D CA 0.369 54.504 54.000 0.226 0.000 0.894 73 D CB 1.242 42.185 40.800 0.237 0.000 1.111 73 D HN 0.487 nan 8.370 nan 0.000 0.544 74 T N 0.179 114.856 114.554 0.206 0.000 2.995 74 T HA -0.107 4.243 4.350 0.000 0.000 0.269 74 T C 1.745 176.493 174.700 0.081 0.000 1.091 74 T CA 1.018 63.260 62.100 0.237 0.000 1.128 74 T CB 0.050 69.030 68.868 0.188 0.000 0.891 74 T HN 0.214 nan 8.240 nan 0.000 0.492 75 S N 1.930 117.655 115.700 0.042 0.000 2.357 75 S HA -0.086 4.384 4.470 0.000 0.000 0.221 75 S C 2.235 176.807 174.600 -0.047 0.000 1.031 75 S CA 1.491 59.693 58.200 0.003 0.000 0.982 75 S CB -0.504 62.706 63.200 0.016 0.000 0.853 75 S HN 0.757 nan 8.310 nan 0.000 0.458 76 S N 0.005 115.661 115.700 -0.073 0.000 2.524 76 S HA 0.263 4.733 4.470 0.000 0.000 0.215 76 S C 0.289 174.716 174.600 -0.289 0.000 0.986 76 S CA 0.346 58.470 58.200 -0.126 0.000 0.911 76 S CB -0.627 62.534 63.200 -0.065 0.000 0.805 76 S HN 0.658 nan 8.310 nan 0.000 0.501 77 N N 0.597 119.005 118.700 -0.488 0.000 2.780 77 N HA -0.114 4.626 4.740 0.000 0.000 0.247 77 N C -1.268 173.538 175.510 -1.173 0.000 1.076 77 N CA 0.888 53.227 53.050 -1.184 0.000 0.688 77 N CB -1.665 36.355 38.487 -0.779 0.000 0.957 77 N HN 0.412 nan 8.380 nan 0.000 0.551 78 T N -0.111 113.969 114.554 -0.789 0.000 2.841 78 T HA 0.724 5.074 4.350 0.000 0.000 0.285 78 T C 0.094 174.659 174.700 -0.225 0.000 0.991 78 T CA -0.296 61.510 62.100 -0.490 0.000 0.966 78 T CB 1.819 70.419 68.868 -0.447 0.000 0.962 78 T HN 0.354 nan 8.240 nan 0.000 0.438 79 A N 2.890 125.679 122.820 -0.051 0.000 2.282 79 A HA 0.855 5.176 4.320 0.000 0.000 0.319 79 A C -1.420 176.144 177.584 -0.033 0.000 1.121 79 A CA -0.567 51.593 52.037 0.204 0.000 0.836 79 A CB 0.551 19.789 19.000 0.395 0.000 1.146 79 A HN 0.818 nan 8.150 nan 0.000 0.494 80 Y N -0.271 120.249 120.300 0.367 0.000 2.442 80 Y HA 0.561 5.111 4.550 0.000 0.000 0.344 80 Y C -0.053 175.816 175.900 -0.052 0.000 0.976 80 Y CA -0.486 57.714 58.100 0.167 0.000 1.040 80 Y CB 2.271 40.781 38.460 0.083 0.000 1.228 80 Y HN 0.701 nan 8.280 nan 0.000 0.451 81 M N 3.632 123.045 119.600 -0.312 0.000 2.243 81 M HA 0.399 4.879 4.480 0.000 0.000 0.324 81 M C -1.398 174.737 176.300 -0.275 0.000 1.031 81 M CA -0.474 54.532 55.300 -0.490 0.000 0.949 81 M CB 1.411 33.322 32.600 -1.149 0.000 1.615 81 M HN 0.772 nan 8.290 nan 0.000 0.430 82 Q N 4.565 124.240 119.800 -0.207 0.000 2.257 82 Q HA 0.555 4.895 4.340 0.000 0.000 0.255 82 Q C -1.797 174.071 176.000 -0.220 0.000 0.920 82 Q CA -0.517 55.176 55.803 -0.182 0.000 0.927 82 Q CB 1.502 30.157 28.738 -0.137 0.000 1.229 82 Q HN 0.766 nan 8.270 nan 0.000 0.433 83 L N 2.409 123.513 121.223 -0.198 0.000 2.322 83 L HA 0.494 4.834 4.340 0.000 0.000 0.281 83 L C -0.191 176.606 176.870 -0.121 0.000 1.014 83 L CA -0.491 54.245 54.840 -0.173 0.000 0.815 83 L CB 1.891 43.823 42.059 -0.211 0.000 1.247 83 L HN 0.607 nan 8.230 nan 0.000 0.421 84 S N 0.751 116.387 115.700 -0.107 0.000 2.566 84 S HA 0.593 5.063 4.470 0.000 0.000 0.298 84 S C 0.074 174.635 174.600 -0.067 0.000 1.083 84 S CA 0.029 58.176 58.200 -0.089 0.000 0.978 84 S CB 1.810 64.948 63.200 -0.104 0.000 1.073 84 S HN 0.987 nan 8.310 nan 0.000 0.491 85 S N 1.499 117.167 115.700 -0.054 0.000 3.667 85 S HA -0.156 4.315 4.470 0.000 0.000 0.405 85 S C -0.068 174.515 174.600 -0.028 0.000 0.913 85 S CA 0.158 58.333 58.200 -0.041 0.000 1.288 85 S CB -2.619 60.551 63.200 -0.048 0.000 0.905 85 S HN 0.942 nan 8.310 nan 0.000 0.550 86 L N 1.709 122.920 121.223 -0.019 0.000 2.485 86 L HA 0.457 4.797 4.340 0.000 0.000 0.275 86 L C 1.263 178.137 176.870 0.007 0.000 1.207 86 L CA 0.980 55.821 54.840 0.001 0.000 0.855 86 L CB 0.528 42.591 42.059 0.007 0.000 1.114 86 L HN 0.853 nan 8.230 nan 0.000 0.485 87 T N -1.901 112.665 114.554 0.020 0.000 2.864 87 T HA 0.284 4.634 4.350 0.000 0.000 0.289 87 T C 0.861 175.586 174.700 0.042 0.000 1.082 87 T CA -0.083 62.029 62.100 0.020 0.000 1.009 87 T CB 1.643 70.514 68.868 0.004 0.000 1.234 87 T HN 0.582 nan 8.240 nan 0.000 0.526 88 S N -0.206 115.517 115.700 0.038 0.000 2.428 88 S HA 0.015 4.485 4.470 0.000 0.000 0.230 88 S C 1.394 176.040 174.600 0.075 0.000 1.014 88 S CA 0.590 58.824 58.200 0.055 0.000 0.957 88 S CB -0.632 62.593 63.200 0.041 0.000 0.784 88 S HN 0.791 nan 8.310 nan 0.000 0.499 89 E N 0.846 121.083 120.200 0.062 0.000 2.516 89 E HA -0.036 4.314 4.350 0.000 0.000 0.199 89 E C 0.445 177.111 176.600 0.109 0.000 1.069 89 E CA 0.307 56.748 56.400 0.069 0.000 0.876 89 E CB -0.045 29.675 29.700 0.034 0.000 0.843 89 E HN 0.494 nan 8.360 nan 0.000 0.530 90 D N 0.011 120.492 120.400 0.135 0.000 2.348 90 D HA 0.010 4.650 4.640 0.000 0.000 0.211 90 D C 0.043 176.510 176.300 0.278 0.000 0.998 90 D CA 0.282 54.411 54.000 0.216 0.000 0.873 90 D CB 0.266 41.160 40.800 0.157 0.000 0.925 90 D HN -0.125 nan 8.370 nan 0.000 0.524 91 S N 0.709 116.526 115.700 0.194 0.000 2.515 91 S HA 0.467 4.938 4.470 0.000 0.000 0.285 91 S C 0.280 174.959 174.600 0.131 0.000 1.265 91 S CA -0.120 58.188 58.200 0.180 0.000 1.079 91 S CB 0.779 64.069 63.200 0.150 0.000 0.877 91 S HN 0.340 nan 8.310 nan 0.000 0.493 92 A N 3.150 126.013 122.820 0.072 0.000 2.415 92 A HA 0.566 4.886 4.320 0.000 0.000 0.294 92 A C -1.368 176.045 177.584 -0.285 0.000 1.019 92 A CA -0.795 51.159 52.037 -0.137 0.000 0.603 92 A CB 0.455 19.306 19.000 -0.248 0.000 1.382 92 A HN 0.532 nan 8.150 nan 0.000 0.483 93 V N 0.591 120.288 119.914 -0.362 0.000 2.472 93 V HA 0.586 4.706 4.120 0.000 0.000 0.290 93 V C -1.128 174.572 176.094 -0.657 0.000 1.037 93 V CA -0.179 61.901 62.300 -0.366 0.000 0.908 93 V CB 0.959 32.612 31.823 -0.284 0.000 0.985 93 V HN 0.681 nan 8.190 nan 0.000 0.454 94 Y N 3.218 123.404 120.300 -0.190 0.000 2.393 94 Y HA 0.659 5.210 4.550 0.000 0.000 0.341 94 Y C -0.594 175.209 175.900 -0.162 0.000 0.988 94 Y CA -0.717 57.356 58.100 -0.045 0.000 1.078 94 Y CB 1.663 40.194 38.460 0.118 0.000 1.203 94 Y HN 0.512 nan 8.280 nan 0.000 0.453 95 Y N 1.694 122.207 120.300 0.357 0.000 2.429 95 Y HA 0.565 5.115 4.550 0.000 0.000 0.342 95 Y C 0.241 176.136 175.900 -0.007 0.000 1.004 95 Y CA -1.458 56.788 58.100 0.242 0.000 1.075 95 Y CB 1.395 40.076 38.460 0.368 0.000 1.214 95 Y HN 0.776 nan 8.280 nan 0.000 0.455 96 c N 0.737 119.245 118.600 -0.154 0.000 2.401 96 c HA 1.039 5.609 4.570 0.000 0.000 0.356 96 c C -0.126 173.681 174.090 -0.472 0.000 1.192 96 c CA -0.766 55.097 56.329 -0.777 0.000 2.028 96 c CB 0.566 42.328 42.510 -1.247 0.000 2.344 96 c HN 1.078 nan 8.230 nan 0.000 0.525 97 A N 1.600 124.036 122.820 -0.640 0.000 2.594 97 A HA 0.739 5.060 4.320 0.000 0.000 0.296 97 A C -0.892 176.420 177.584 -0.453 0.000 1.061 97 A CA -0.586 51.039 52.037 -0.687 0.000 0.689 97 A CB 0.975 19.114 19.000 -1.435 0.000 1.280 97 A HN 1.051 nan 8.150 nan 0.000 0.406 98 R N 1.066 121.407 120.500 -0.265 0.000 2.298 98 R HA 0.459 4.799 4.340 0.000 0.000 0.310 98 R C 0.568 176.885 176.300 0.028 0.000 1.068 98 R CA 0.381 56.406 56.100 -0.126 0.000 0.957 98 R CB 0.874 31.013 30.300 -0.267 0.000 1.003 98 R HN 1.031 nan 8.270 nan 0.000 0.454 99 G N 2.264 111.164 108.800 0.165 0.000 2.432 99 G HA2 0.168 4.128 3.960 0.000 0.000 0.257 99 G HA3 0.168 4.128 3.960 0.000 0.000 0.257 99 G C -0.603 174.440 174.900 0.238 0.000 1.238 99 G CA -0.230 45.047 45.100 0.295 0.000 0.838 99 G HN 0.840 nan 8.290 nan 0.000 0.547 100 D N -0.054 120.414 120.400 0.114 0.000 3.048 100 D HA 0.266 4.907 4.640 0.000 0.000 0.290 100 D C 1.293 177.546 176.300 -0.079 0.000 1.667 100 D CA 0.798 54.833 54.000 0.058 0.000 0.835 100 D CB 0.141 40.963 40.800 0.036 0.000 1.438 100 D HN 0.862 nan 8.370 nan 0.000 0.463 101 G N 1.337 110.049 108.800 -0.146 0.000 4.039 101 G HA2 -0.367 3.594 3.960 0.000 0.000 0.220 101 G HA3 -0.367 3.594 3.960 0.000 0.000 0.220 101 G C 0.257 174.884 174.900 -0.455 0.000 1.391 101 G CA 0.538 45.489 45.100 -0.249 0.000 0.920 101 G HN 0.549 nan 8.290 nan 0.000 0.599 102 N N -0.454 118.002 118.700 -0.406 0.000 2.459 102 N HA 0.630 5.370 4.740 0.000 0.000 0.288 102 N C -1.044 174.145 175.510 -0.535 0.000 1.186 102 N CA -0.932 51.805 53.050 -0.521 0.000 0.917 102 N CB 1.032 39.367 38.487 -0.253 0.000 1.219 102 N HN 0.333 nan 8.380 nan 0.000 0.525 103 Y N -0.994 119.262 120.300 -0.075 0.000 2.342 103 Y HA 0.519 5.069 4.550 0.000 0.000 0.338 103 Y C 1.048 176.887 175.900 -0.102 0.000 0.965 103 Y CA -1.108 56.859 58.100 -0.222 0.000 1.159 103 Y CB 1.855 39.980 38.460 -0.559 0.000 1.157 103 Y HN 0.914 nan 8.280 nan 0.000 0.486 104 G N 1.593 110.333 108.800 -0.100 0.000 2.944 104 G HA2 0.078 4.038 3.960 0.000 0.000 0.220 104 G HA3 0.078 4.038 3.960 0.000 0.000 0.220 104 G C -0.675 173.923 174.900 -0.504 0.000 1.100 104 G CA 0.184 45.118 45.100 -0.276 0.000 0.780 104 G HN 0.422 nan 8.290 nan 0.000 0.539 105 Y N -0.651 119.625 120.300 -0.040 0.000 2.350 105 Y HA 0.611 5.162 4.550 0.000 0.000 0.338 105 Y C -1.135 174.689 175.900 -0.127 0.000 0.961 105 Y CA -1.630 56.448 58.100 -0.037 0.000 1.100 105 Y CB 1.403 39.763 38.460 -0.168 0.000 1.179 105 Y HN 0.045 nan 8.280 nan 0.000 0.454 106 W N 1.444 122.784 121.300 0.067 0.000 2.702 106 W HA 0.678 5.338 4.660 0.000 0.000 0.331 106 W C 0.384 176.936 176.519 0.055 0.000 1.049 106 W CA -1.037 56.314 57.345 0.009 0.000 1.230 106 W CB 1.919 31.342 29.460 -0.061 0.000 1.408 106 W HN 0.721 nan 8.180 nan 0.000 0.492 107 G N 1.725 110.685 108.800 0.266 0.000 2.599 107 G HA2 0.163 4.124 3.960 0.000 0.000 0.264 107 G HA3 0.163 4.124 3.960 0.000 0.000 0.264 107 G C 0.716 175.801 174.900 0.308 0.000 1.200 107 G CA -0.413 44.810 45.100 0.204 0.000 0.896 107 G HN 0.549 nan 8.290 nan 0.000 0.536 108 Q N 0.163 120.094 119.800 0.219 0.000 2.515 108 Q HA 0.179 4.520 4.340 0.000 0.000 0.212 108 Q C 0.873 177.017 176.000 0.240 0.000 0.970 108 Q CA 0.940 56.875 55.803 0.220 0.000 0.941 108 Q CB -0.688 28.127 28.738 0.129 0.000 0.998 108 Q HN 1.784 nan 8.270 nan 0.000 0.518 109 G N 0.247 109.162 108.800 0.191 0.000 2.733 109 G HA2 -0.170 3.790 3.960 0.000 0.000 0.686 109 G HA3 -0.170 3.790 3.960 0.000 0.000 0.686 109 G C -0.861 174.022 174.900 -0.028 0.000 1.373 109 G CA -0.192 44.840 45.100 -0.113 0.000 0.838 109 G HN 0.296 nan 8.290 nan 0.000 0.588 110 T N 1.518 116.057 114.554 -0.026 0.000 2.840 110 T HA 0.629 4.980 4.350 0.000 0.000 0.287 110 T C 0.195 174.947 174.700 0.085 0.000 0.991 110 T CA -0.174 61.967 62.100 0.068 0.000 0.964 110 T CB 1.732 70.687 68.868 0.145 0.000 0.954 110 T HN 0.767 nan 8.240 nan 0.000 0.438 111 T N 3.669 118.258 114.554 0.057 0.000 2.817 111 T HA 0.472 4.823 4.350 0.000 0.000 0.293 111 T C -0.460 174.316 174.700 0.128 0.000 0.964 111 T CA -0.413 61.729 62.100 0.069 0.000 1.085 111 T CB 0.398 69.280 68.868 0.024 0.000 0.921 111 T HN 0.313 nan 8.240 nan 0.000 0.502 112 L N 4.308 125.649 121.223 0.196 0.000 2.298 112 L HA 0.511 4.852 4.340 0.000 0.000 0.284 112 L C -0.272 176.704 176.870 0.175 0.000 1.013 112 L CA -0.005 54.957 54.840 0.204 0.000 0.824 112 L CB 1.533 43.780 42.059 0.313 0.000 1.221 112 L HN 0.544 nan 8.230 nan 0.000 0.418 113 T N 4.753 119.396 114.554 0.149 0.000 2.788 113 T HA 0.478 4.828 4.350 0.000 0.000 0.296 113 T C -0.527 174.285 174.700 0.187 0.000 1.009 113 T CA -0.316 61.889 62.100 0.176 0.000 0.949 113 T CB 1.097 70.069 68.868 0.173 0.000 0.946 113 T HN 0.297 nan 8.240 nan 0.000 0.453 114 V N 3.608 123.623 119.914 0.169 0.000 2.383 114 V HA 0.765 4.885 4.120 0.000 0.000 0.275 114 V C 0.244 176.417 176.094 0.131 0.000 1.036 114 V CA -0.130 62.248 62.300 0.131 0.000 0.889 114 V CB 1.234 33.117 31.823 0.099 0.000 0.985 114 V HN 0.931 nan 8.190 nan 0.000 0.459 115 S N 2.796 118.564 115.700 0.113 0.000 2.614 115 S HA 0.247 4.717 4.470 0.000 0.000 0.280 115 S C 0.481 175.061 174.600 -0.035 0.000 1.111 115 S CA -0.047 58.177 58.200 0.040 0.000 0.847 115 S CB 1.801 65.066 63.200 0.108 0.000 1.079 115 S HN 0.660 nan 8.310 nan 0.000 0.452 116 S N 1.542 117.170 115.700 -0.120 0.000 2.558 116 S HA 0.374 4.844 4.470 0.000 0.000 0.217 116 S C 0.988 175.442 174.600 -0.244 0.000 0.975 116 S CA 0.318 58.437 58.200 -0.135 0.000 0.912 116 S CB -0.092 63.044 63.200 -0.106 0.000 0.776 116 S HN 0.995 nan 8.310 nan 0.000 0.526 117 A N 2.396 124.912 122.820 -0.506 0.000 2.346 117 A HA 0.614 4.934 4.320 0.000 0.000 0.255 117 A C 0.624 177.932 177.584 -0.460 0.000 1.113 117 A CA -0.228 51.387 52.037 -0.703 0.000 0.798 117 A CB 0.175 18.369 19.000 -1.343 0.000 1.073 117 A HN 0.486 nan 8.150 nan 0.000 0.502 118 S N -1.425 114.130 115.700 -0.242 0.000 2.595 118 S HA 0.582 5.052 4.470 0.000 0.000 0.281 118 S C -0.366 174.373 174.600 0.232 0.000 1.117 118 S CA -0.442 57.793 58.200 0.058 0.000 0.873 118 S CB 0.787 64.004 63.200 0.028 0.000 1.108 118 S HN 0.809 nan 8.310 nan 0.000 0.477 119 T N 3.079 117.799 114.554 0.276 0.000 2.709 119 T HA 0.222 4.572 4.350 0.000 0.000 0.269 119 T C -0.322 174.514 174.700 0.227 0.000 1.008 119 T CA 0.649 62.924 62.100 0.291 0.000 1.194 119 T CB -0.662 68.324 68.868 0.198 0.000 0.986 119 T HN 0.691 nan 8.240 nan 0.000 0.508 120 T N 7.002 121.719 114.554 0.272 0.000 2.881 120 T HA 0.459 4.809 4.350 0.000 0.000 0.291 120 T C -2.528 172.257 174.700 0.142 0.000 0.990 120 T CA -1.333 60.868 62.100 0.168 0.000 0.976 120 T CB 1.889 70.835 68.868 0.131 0.000 0.970 120 T HN 0.269 nan 8.240 nan 0.000 0.438 121 P HA 0.356 nan 4.420 nan 0.000 0.274 121 P C -2.725 174.533 177.300 -0.070 0.000 1.237 121 P CA -1.831 61.258 63.100 -0.019 0.000 0.793 121 P CB -0.318 31.404 31.700 0.037 0.000 0.977 122 P HA 0.140 nan 4.420 nan 0.000 0.277 122 P C -0.618 176.589 177.300 -0.155 0.000 1.240 122 P CA -0.118 62.918 63.100 -0.107 0.000 0.798 122 P CB 0.441 32.016 31.700 -0.208 0.000 0.979 123 S N 0.554 116.122 115.700 -0.221 0.000 2.438 123 S HA 0.336 4.806 4.470 0.000 0.000 0.293 123 S C -0.020 174.118 174.600 -0.771 0.000 1.141 123 S CA -0.611 57.303 58.200 -0.477 0.000 1.080 123 S CB 0.491 63.344 63.200 -0.579 0.000 0.978 123 S HN 0.185 nan 8.310 nan 0.000 0.479 124 V N 5.107 124.636 119.914 -0.641 0.000 2.350 124 V HA 0.454 4.575 4.120 0.000 0.000 0.276 124 V C -1.012 174.852 176.094 -0.383 0.000 1.028 124 V CA -0.517 61.514 62.300 -0.449 0.000 0.860 124 V CB 0.098 31.777 31.823 -0.241 0.000 0.990 124 V HN 0.682 nan 8.190 nan 0.000 0.453 125 F N 6.698 126.656 119.950 0.014 0.000 2.444 125 F HA 0.576 5.103 4.527 0.000 0.000 0.342 125 F C -2.096 173.727 175.800 0.038 0.000 1.121 125 F CA -3.395 54.621 58.000 0.027 0.000 0.997 125 F CB 1.850 40.871 39.000 0.036 0.000 1.130 125 F HN 0.285 nan 8.300 nan 0.000 0.454 126 P HA 0.308 nan 4.420 nan 0.000 0.286 126 P C -1.083 176.322 177.300 0.175 0.000 1.269 126 P CA -0.205 63.001 63.100 0.177 0.000 0.787 126 P CB 1.298 33.082 31.700 0.139 0.000 0.920 127 L N 2.828 124.161 121.223 0.182 0.000 2.276 127 L HA 0.687 5.028 4.340 0.000 0.000 0.286 127 L C 0.476 177.427 176.870 0.134 0.000 1.024 127 L CA -0.728 54.200 54.840 0.148 0.000 0.826 127 L CB 1.354 43.504 42.059 0.152 0.000 1.211 127 L HN 0.324 nan 8.230 nan 0.000 0.422 128 A N 4.898 127.777 122.820 0.097 0.000 2.337 128 A HA 0.893 5.213 4.320 0.000 0.000 0.329 128 A C -2.413 175.204 177.584 0.055 0.000 1.146 128 A CA -1.563 50.520 52.037 0.077 0.000 0.800 128 A CB 0.742 19.782 19.000 0.067 0.000 1.220 128 A HN 0.481 nan 8.150 nan 0.000 0.472 129 P HA 0.192 nan 4.420 nan 0.000 0.265 129 P C 0.520 177.835 177.300 0.026 0.000 1.193 129 P CA 0.365 63.484 63.100 0.032 0.000 0.765 129 P CB 0.531 32.246 31.700 0.024 0.000 0.823 130 G N 1.587 110.400 108.800 0.021 0.000 2.594 130 G HA2 0.154 4.114 3.960 0.000 0.000 0.243 130 G HA3 0.154 4.114 3.960 0.000 0.000 0.243 130 G C 1.263 176.170 174.900 0.013 0.000 1.229 130 G CA 0.019 45.129 45.100 0.016 0.000 0.843 130 G HN 0.560 nan 8.290 nan 0.000 0.578 131 S N 0.158 115.865 115.700 0.010 0.000 2.440 131 S HA 0.098 4.569 4.470 0.000 0.000 0.238 131 S C 1.202 175.806 174.600 0.007 0.000 1.010 131 S CA 0.934 59.139 58.200 0.009 0.000 0.972 131 S CB -0.156 63.048 63.200 0.007 0.000 0.774 131 S HN 1.199 nan 8.310 nan 0.000 0.501 132 A N 0.157 122.981 122.820 0.007 0.000 2.312 132 A HA 0.803 5.123 4.320 0.000 0.000 0.326 132 A C 1.062 178.650 177.584 0.007 0.000 1.172 132 A CA -0.281 51.760 52.037 0.006 0.000 0.821 132 A CB 0.445 19.448 19.000 0.004 0.000 1.166 132 A HN 1.619 nan 8.150 nan 0.000 0.493 133 A N 0.432 123.256 122.820 0.006 0.000 2.829 133 A HA -0.231 4.089 4.320 0.000 0.000 0.267 133 A C 1.517 179.106 177.584 0.007 0.000 1.370 133 A CA 1.649 53.689 52.037 0.006 0.000 0.900 133 A CB -1.970 17.034 19.000 0.005 0.000 1.044 133 A HN 0.991 nan 8.150 nan 0.000 0.691 134 Q N 0.212 120.017 119.800 0.007 0.000 2.033 134 Q HA -0.039 4.302 4.340 0.000 0.000 0.196 134 Q C 0.760 176.763 176.000 0.005 0.000 0.970 134 Q CA 1.779 57.587 55.803 0.008 0.000 0.828 134 Q CB -0.365 28.379 28.738 0.010 0.000 0.895 134 Q HN 0.770 nan 8.270 nan 0.000 0.440 135 T N 2.729 117.286 114.554 0.005 0.000 2.819 135 T HA 0.031 4.382 4.350 0.000 0.000 0.282 135 T C 0.300 175.001 174.700 0.002 0.000 1.013 135 T CA 0.559 62.661 62.100 0.003 0.000 1.159 135 T CB 0.030 68.900 68.868 0.003 0.000 1.007 135 T HN 0.381 nan 8.240 nan 0.000 0.514 136 N N 0.026 118.727 118.700 0.001 0.000 3.439 136 N HA 0.030 4.771 4.740 0.000 0.000 0.285 136 N C 0.845 176.354 175.510 -0.003 0.000 1.386 136 N CA 0.005 53.055 53.050 -0.001 0.000 0.824 136 N CB 0.576 39.063 38.487 -0.000 0.000 1.632 136 N HN 0.428 nan 8.380 nan 0.000 0.421 137 S N -0.304 115.394 115.700 -0.004 0.000 2.398 137 S HA 0.260 4.730 4.470 0.000 0.000 0.220 137 S C 0.837 175.431 174.600 -0.010 0.000 1.046 137 S CA 0.431 58.627 58.200 -0.006 0.000 0.953 137 S CB 0.017 63.214 63.200 -0.006 0.000 0.856 137 S HN 0.448 nan 8.310 nan 0.000 0.506 138 M N 1.815 121.408 119.600 -0.011 0.000 2.267 138 M HA 0.544 5.024 4.480 0.000 0.000 0.303 138 M C -0.259 176.031 176.300 -0.018 0.000 1.164 138 M CA -0.627 54.662 55.300 -0.019 0.000 1.060 138 M CB 1.149 33.738 32.600 -0.018 0.000 1.455 138 M HN 0.183 nan 8.290 nan 0.000 0.483 139 V N 0.327 120.225 119.914 -0.027 0.000 2.888 139 V HA 0.608 4.728 4.120 0.000 0.000 0.309 139 V C -1.104 174.965 176.094 -0.042 0.000 1.114 139 V CA -0.317 61.969 62.300 -0.024 0.000 0.940 139 V CB 2.491 34.303 31.823 -0.018 0.000 1.021 139 V HN 0.906 nan 8.190 nan 0.000 0.426 140 T N 7.697 122.236 114.554 -0.025 0.000 2.758 140 T HA 0.666 5.017 4.350 0.000 0.000 0.285 140 T C -0.697 173.990 174.700 -0.021 0.000 0.981 140 T CA -0.219 61.861 62.100 -0.033 0.000 0.965 140 T CB 1.063 69.936 68.868 0.009 0.000 0.927 140 T HN 0.455 nan 8.240 nan 0.000 0.448 141 L N 2.479 123.661 121.223 -0.070 0.000 2.332 141 L HA 0.916 5.256 4.340 0.000 0.000 0.269 141 L C 0.577 177.485 176.870 0.063 0.000 1.016 141 L CA -0.130 54.706 54.840 -0.006 0.000 0.809 141 L CB 1.758 43.782 42.059 -0.058 0.000 1.280 141 L HN 0.838 nan 8.230 nan 0.000 0.447 142 G N -0.420 108.531 108.800 0.251 0.000 2.690 142 G HA2 0.556 4.516 3.960 0.000 0.000 0.293 142 G HA3 0.556 4.516 3.960 0.000 0.000 0.293 142 G C -2.085 173.091 174.900 0.461 0.000 1.399 142 G CA -0.350 44.979 45.100 0.383 0.000 0.890 142 G HN 0.635 nan 8.290 nan 0.000 0.485 143 c N 1.060 119.909 118.600 0.416 0.000 2.396 143 c HA 0.722 5.292 4.570 0.000 0.000 0.321 143 c C -0.584 173.603 174.090 0.161 0.000 1.233 143 c CA -0.702 55.739 56.329 0.186 0.000 1.440 143 c CB 0.407 42.874 42.510 -0.071 0.000 2.110 143 c HN 0.783 nan 8.230 nan 0.000 0.473 144 L N 6.511 127.823 121.223 0.149 0.000 2.282 144 L HA 0.751 5.092 4.340 0.000 0.000 0.288 144 L C -0.656 176.229 176.870 0.024 0.000 1.033 144 L CA 0.152 55.082 54.840 0.151 0.000 0.807 144 L CB 1.585 43.792 42.059 0.247 0.000 1.209 144 L HN 0.488 nan 8.230 nan 0.000 0.423 145 V N 5.183 125.119 119.914 0.037 0.000 2.289 145 V HA 0.444 4.564 4.120 0.000 0.000 0.272 145 V C -0.193 175.964 176.094 0.105 0.000 1.026 145 V CA -0.689 61.597 62.300 -0.022 0.000 0.807 145 V CB 0.638 32.432 31.823 -0.048 0.000 1.044 145 V HN 0.794 nan 8.190 nan 0.000 0.443 146 K N 2.991 123.389 120.400 -0.004 0.000 2.207 146 K HA 0.706 5.026 4.320 0.000 0.000 0.255 146 K C 0.664 177.310 176.600 0.077 0.000 0.941 146 K CA 0.257 56.589 56.287 0.075 0.000 0.825 146 K CB 1.753 34.306 32.500 0.089 0.000 1.119 146 K HN 0.895 nan 8.250 nan 0.000 0.430 147 G N 3.487 112.328 108.800 0.069 0.000 2.367 147 G HA2 -0.273 3.687 3.960 0.000 0.000 0.295 147 G HA3 -0.273 3.687 3.960 0.000 0.000 0.295 147 G C -0.743 174.188 174.900 0.051 0.000 1.019 147 G CA 0.996 46.105 45.100 0.015 0.000 1.224 147 G HN 0.657 nan 8.290 nan 0.000 0.510 148 Y N -1.539 118.772 120.300 0.017 0.000 2.602 148 Y HA 0.890 5.441 4.550 0.001 0.000 0.330 148 Y C -0.450 175.577 175.900 0.211 0.000 1.114 148 Y CA -3.128 54.945 58.100 -0.045 0.000 1.182 148 Y CB 1.527 39.796 38.460 -0.318 0.000 1.305 148 Y HN 0.381 nan 8.280 nan 0.000 0.502 149 F N 2.751 122.832 119.950 0.218 0.000 2.622 149 F HA 0.639 5.166 4.527 0.000 0.000 0.318 149 F C -3.107 172.987 175.800 0.490 0.000 1.135 149 F CA -1.957 56.211 58.000 0.281 0.000 1.015 149 F CB 2.400 41.451 39.000 0.085 0.000 1.275 149 F HN 0.451 nan 8.300 nan 0.000 0.457 150 P HA 0.323 nan 4.420 nan 0.000 0.319 150 P C -1.116 176.252 177.300 0.114 0.000 1.291 150 P CA -0.471 62.305 63.100 -0.541 0.000 0.817 150 P CB 1.419 32.559 31.700 -0.934 0.000 1.349 151 E N 0.451 120.615 120.200 -0.060 0.000 2.418 151 E HA 0.175 4.525 4.350 0.000 0.000 0.261 151 E C -1.703 174.881 176.600 -0.028 0.000 1.070 151 E CA -0.605 55.786 56.400 -0.015 0.000 0.931 151 E CB -0.250 29.295 29.700 -0.259 0.000 0.954 151 E HN 0.437 nan 8.360 nan 0.000 0.439 152 P HA 0.309 nan 4.420 nan 0.000 0.292 152 P C -0.879 176.405 177.300 -0.027 0.000 1.313 152 P CA -0.616 62.479 63.100 -0.008 0.000 0.965 152 P CB 1.679 33.347 31.700 -0.053 0.000 1.303 153 V N -2.460 117.375 119.914 -0.132 0.000 2.881 153 V HA 0.736 4.856 4.120 0.000 0.000 0.316 153 V C -0.167 175.836 176.094 -0.151 0.000 1.070 153 V CA -0.491 61.678 62.300 -0.218 0.000 0.976 153 V CB 1.396 32.898 31.823 -0.534 0.000 1.038 153 V HN 0.551 nan 8.190 nan 0.000 0.446 154 T N 2.193 116.665 114.554 -0.136 0.000 2.797 154 T HA 0.671 5.022 4.350 0.000 0.000 0.279 154 T C -0.767 173.849 174.700 -0.139 0.000 0.991 154 T CA -0.244 61.789 62.100 -0.112 0.000 0.979 154 T CB 1.336 70.153 68.868 -0.085 0.000 0.943 154 T HN 0.743 nan 8.240 nan 0.000 0.444 155 V N 4.669 124.503 119.914 -0.133 0.000 2.444 155 V HA 0.701 4.822 4.120 0.000 0.000 0.294 155 V C 0.292 176.290 176.094 -0.161 0.000 1.022 155 V CA -0.809 61.374 62.300 -0.195 0.000 0.850 155 V CB 1.595 33.305 31.823 -0.188 0.000 0.992 155 V HN 1.070 nan 8.190 nan 0.000 0.426 156 T N 0.477 114.907 114.554 -0.206 0.000 2.906 156 T HA 0.754 5.104 4.350 0.000 0.000 0.295 156 T C -1.463 173.152 174.700 -0.141 0.000 1.075 156 T CA -0.698 61.353 62.100 -0.082 0.000 1.005 156 T CB 1.943 70.790 68.868 -0.034 0.000 1.136 156 T HN 0.419 nan 8.240 nan 0.000 0.498 157 W N 0.744 122.029 121.300 -0.025 0.000 2.632 157 W HA 0.590 5.250 4.660 0.000 0.000 0.328 157 W C 0.046 176.556 176.519 -0.015 0.000 1.044 157 W CA -0.451 56.884 57.345 -0.016 0.000 1.225 157 W CB 0.948 30.398 29.460 -0.016 0.000 1.396 157 W HN 0.805 nan 8.180 nan 0.000 0.499 158 N N 1.812 120.642 118.700 0.216 0.000 2.714 158 N HA -0.225 4.516 4.740 0.000 0.000 0.253 158 N C 0.040 175.594 175.510 0.073 0.000 1.024 158 N CA 1.495 54.618 53.050 0.122 0.000 0.726 158 N CB -1.591 36.967 38.487 0.119 0.000 0.908 158 N HN 0.550 nan 8.380 nan 0.000 0.542 159 S N -1.934 113.792 115.700 0.044 0.000 3.491 159 S HA -0.142 4.329 4.470 0.000 0.000 0.371 159 S C 1.437 176.052 174.600 0.025 0.000 0.980 159 S CA 1.979 60.188 58.200 0.016 0.000 1.204 159 S CB -1.500 61.705 63.200 0.008 0.000 0.915 159 S HN 1.474 nan 8.310 nan 0.000 0.482 160 G N -1.005 107.822 108.800 0.045 0.000 2.217 160 G HA2 -0.348 3.612 3.960 0.000 0.000 0.246 160 G HA3 -0.348 3.612 3.960 0.000 0.000 0.246 160 G C 0.928 175.854 174.900 0.042 0.000 0.990 160 G CA 0.675 45.799 45.100 0.040 0.000 0.627 160 G HN 0.906 nan 8.290 nan 0.000 0.522 161 S N 0.202 115.930 115.700 0.048 0.000 2.338 161 S HA 0.114 4.585 4.470 0.000 0.000 0.218 161 S C 1.264 175.885 174.600 0.035 0.000 1.032 161 S CA 0.772 58.993 58.200 0.035 0.000 0.999 161 S CB -0.162 63.058 63.200 0.033 0.000 0.905 161 S HN 0.450 nan 8.310 nan 0.000 0.439 162 L N 3.037 124.296 121.223 0.061 0.000 2.623 162 L HA 0.105 4.446 4.340 0.000 0.000 0.281 162 L C 0.616 177.496 176.870 0.016 0.000 1.150 162 L CA -0.370 54.484 54.840 0.023 0.000 0.965 162 L CB 0.045 42.116 42.059 0.022 0.000 1.303 162 L HN 0.253 nan 8.230 nan 0.000 0.467 163 S N -0.744 114.948 115.700 -0.014 0.000 2.506 163 S HA 0.080 4.550 4.470 0.000 0.000 0.219 163 S C 0.786 175.346 174.600 -0.067 0.000 1.031 163 S CA -0.287 57.901 58.200 -0.021 0.000 0.911 163 S CB 0.550 63.740 63.200 -0.016 0.000 0.812 163 S HN 0.488 nan 8.310 nan 0.000 0.497 164 S N 0.874 116.528 115.700 -0.078 0.000 2.499 164 S HA 0.565 5.035 4.470 0.000 0.000 0.279 164 S C 1.016 175.525 174.600 -0.152 0.000 1.219 164 S CA 0.173 58.309 58.200 -0.106 0.000 1.062 164 S CB 1.136 64.290 63.200 -0.077 0.000 0.978 164 S HN 0.705 nan 8.310 nan 0.000 0.489 165 G N 1.965 110.645 108.800 -0.201 0.000 2.195 165 G HA2 -0.218 3.742 3.960 0.000 0.000 0.224 165 G HA3 -0.218 3.742 3.960 0.000 0.000 0.224 165 G C 0.017 174.715 174.900 -0.337 0.000 0.990 165 G CA -0.234 44.724 45.100 -0.236 0.000 0.639 165 G HN 0.703 nan 8.290 nan 0.000 0.514 166 V N 3.201 122.903 119.914 -0.353 0.000 2.555 166 V HA 0.462 4.582 4.120 0.000 0.000 0.286 166 V C 0.259 176.076 176.094 -0.461 0.000 1.044 166 V CA -0.212 61.900 62.300 -0.313 0.000 1.026 166 V CB 0.990 32.732 31.823 -0.135 0.000 0.981 166 V HN 0.357 nan 8.190 nan 0.000 0.480 167 H N 2.367 121.345 119.070 -0.153 0.000 2.658 167 H HA 0.404 4.960 4.556 0.001 0.000 0.337 167 H C -0.512 174.563 175.328 -0.421 0.000 1.009 167 H CA -0.451 55.378 56.048 -0.365 0.000 1.231 167 H CB 2.078 31.500 29.762 -0.567 0.000 1.508 167 H HN 0.550 nan 8.280 nan 0.000 0.517 168 T N 4.901 119.289 114.554 -0.278 0.000 2.772 168 T HA 0.330 4.680 4.350 0.000 0.000 0.288 168 T C 0.068 174.632 174.700 -0.227 0.000 0.994 168 T CA -0.517 61.490 62.100 -0.154 0.000 0.951 168 T CB 0.119 68.981 68.868 -0.010 0.000 0.933 168 T HN 0.185 nan 8.240 nan 0.000 0.447 169 F N 3.336 123.357 119.950 0.119 0.000 2.377 169 F HA 0.444 4.971 4.527 0.000 0.000 0.328 169 F C -1.765 174.080 175.800 0.075 0.000 1.094 169 F CA -2.661 55.393 58.000 0.089 0.000 1.093 169 F CB 0.118 39.167 39.000 0.082 0.000 1.214 169 F HN 0.291 nan 8.300 nan 0.000 0.518 170 P HA 0.109 nan 4.420 nan 0.000 0.264 170 P C -0.775 176.613 177.300 0.148 0.000 1.193 170 P CA -0.085 63.102 63.100 0.145 0.000 0.763 170 P CB 0.394 32.167 31.700 0.122 0.000 0.810 171 A N 3.248 126.131 122.820 0.106 0.000 2.407 171 A HA 0.453 4.774 4.320 0.000 0.000 0.248 171 A C 0.241 177.916 177.584 0.152 0.000 1.082 171 A CA -0.180 51.938 52.037 0.136 0.000 0.785 171 A CB 0.090 19.129 19.000 0.065 0.000 1.020 171 A HN 0.476 nan 8.150 nan 0.000 0.489 172 V N 0.974 121.003 119.914 0.191 0.000 2.919 172 V HA 0.766 4.886 4.120 0.000 0.000 0.316 172 V C -0.569 175.655 176.094 0.216 0.000 1.077 172 V CA -1.126 61.283 62.300 0.182 0.000 0.977 172 V CB 1.523 33.412 31.823 0.110 0.000 1.039 172 V HN 0.788 nan 8.190 nan 0.000 0.441 173 L N 3.810 125.121 121.223 0.148 0.000 2.326 173 L HA 0.564 4.904 4.340 0.000 0.000 0.278 173 L C 0.105 176.959 176.870 -0.028 0.000 1.092 173 L CA 0.604 55.434 54.840 -0.016 0.000 0.810 173 L CB 1.072 43.101 42.059 -0.051 0.000 1.153 173 L HN 1.055 nan 8.230 nan 0.000 0.439 174 Q N 2.774 122.528 119.800 -0.076 0.000 2.650 174 Q HA 0.418 4.758 4.340 0.000 0.000 0.239 174 Q C -0.278 175.677 176.000 -0.075 0.000 0.893 174 Q CA 0.142 55.918 55.803 -0.046 0.000 0.755 174 Q CB 0.873 29.606 28.738 -0.009 0.000 1.349 174 Q HN 0.744 nan 8.270 nan 0.000 0.461 175 S N 2.077 117.730 115.700 -0.078 0.000 3.812 175 S HA -0.210 4.261 4.470 0.000 0.000 0.341 175 S C -0.060 174.456 174.600 -0.140 0.000 1.057 175 S CA 1.417 59.564 58.200 -0.087 0.000 1.015 175 S CB -2.274 60.887 63.200 -0.065 0.000 0.893 175 S HN 1.118 nan 8.310 nan 0.000 0.476 176 D N -1.281 119.011 120.400 -0.180 0.000 3.006 176 D HA -0.139 4.501 4.640 0.000 0.000 0.205 176 D C 0.026 176.115 176.300 -0.353 0.000 1.075 176 D CA 1.720 55.562 54.000 -0.263 0.000 1.000 176 D CB -0.977 39.681 40.800 -0.236 0.000 1.097 176 D HN 0.813 nan 8.370 nan 0.000 0.426 177 L N -0.020 121.028 121.223 -0.292 0.000 2.322 177 L HA 0.577 4.917 4.340 0.000 0.000 0.269 177 L C -0.063 176.566 176.870 -0.401 0.000 1.012 177 L CA -1.013 53.660 54.840 -0.279 0.000 0.815 177 L CB 0.918 42.889 42.059 -0.147 0.000 1.295 177 L HN -0.142 nan 8.230 nan 0.000 0.438 178 Y N -0.198 119.910 120.300 -0.320 0.000 2.352 178 Y HA 0.447 4.997 4.550 0.000 0.000 0.326 178 Y C 0.274 175.929 175.900 -0.407 0.000 1.166 178 Y CA -0.575 57.231 58.100 -0.489 0.000 1.182 178 Y CB 1.868 39.772 38.460 -0.928 0.000 1.216 178 Y HN 0.363 nan 8.280 nan 0.000 0.474 179 T N 4.482 119.070 114.554 0.056 0.000 2.886 179 T HA 0.638 4.988 4.350 0.000 0.000 0.292 179 T C -1.351 173.484 174.700 0.225 0.000 1.012 179 T CA -0.667 61.527 62.100 0.156 0.000 0.982 179 T CB 1.376 70.313 68.868 0.114 0.000 1.018 179 T HN 0.563 nan 8.240 nan 0.000 0.451 180 L N 2.129 123.519 121.223 0.278 0.000 2.376 180 L HA 0.906 5.246 4.340 0.000 0.000 0.258 180 L C -1.010 175.989 176.870 0.215 0.000 1.013 180 L CA -0.433 54.555 54.840 0.248 0.000 0.822 180 L CB 2.162 44.381 42.059 0.268 0.000 1.388 180 L HN 0.798 nan 8.230 nan 0.000 0.413 181 S N 0.931 116.786 115.700 0.259 0.000 2.549 181 S HA 0.801 5.271 4.470 0.000 0.000 0.280 181 S C -0.925 173.908 174.600 0.388 0.000 1.109 181 S CA -0.539 57.833 58.200 0.287 0.000 0.905 181 S CB 1.623 64.979 63.200 0.260 0.000 1.081 181 S HN 0.834 nan 8.310 nan 0.000 0.477 182 S N 0.980 116.907 115.700 0.379 0.000 2.536 182 S HA 0.784 5.254 4.470 0.000 0.000 0.287 182 S C -0.730 174.216 174.600 0.577 0.000 1.101 182 S CA -0.419 58.049 58.200 0.447 0.000 0.950 182 S CB 1.409 64.835 63.200 0.377 0.000 1.056 182 S HN 1.500 nan 8.310 nan 0.000 0.481 183 S N 2.759 118.707 115.700 0.413 0.000 2.473 183 S HA 0.723 5.193 4.470 0.000 0.000 0.307 183 S C -0.706 173.797 174.600 -0.162 0.000 1.094 183 S CA -0.716 57.605 58.200 0.202 0.000 1.070 183 S CB 1.268 64.627 63.200 0.265 0.000 1.019 183 S HN 1.063 nan 8.310 nan 0.000 0.480 184 V N 3.125 122.662 119.914 -0.630 0.000 2.483 184 V HA 0.672 4.792 4.120 0.000 0.000 0.295 184 V C -0.401 175.456 176.094 -0.395 0.000 1.035 184 V CA -0.087 61.768 62.300 -0.741 0.000 0.896 184 V CB 1.942 32.922 31.823 -1.404 0.000 0.986 184 V HN 1.122 nan 8.190 nan 0.000 0.447 185 T N 6.264 120.669 114.554 -0.248 0.000 2.824 185 T HA 0.677 5.028 4.350 0.000 0.000 0.280 185 T C -0.521 174.094 174.700 -0.143 0.000 0.995 185 T CA -0.267 61.742 62.100 -0.151 0.000 1.009 185 T CB 1.387 70.213 68.868 -0.069 0.000 0.955 185 T HN 1.047 nan 8.240 nan 0.000 0.452 186 V N 0.823 120.671 119.914 -0.110 0.000 3.007 186 V HA 0.777 4.897 4.120 0.000 0.000 0.311 186 V C -2.987 173.077 176.094 -0.051 0.000 1.120 186 V CA -3.180 59.070 62.300 -0.083 0.000 0.980 186 V CB 2.145 33.914 31.823 -0.089 0.000 1.033 186 V HN 0.573 nan 8.190 nan 0.000 0.429 187 P HA 0.095 nan 4.420 nan 0.000 0.265 187 P C 0.857 178.144 177.300 -0.021 0.000 1.193 187 P CA 0.472 63.557 63.100 -0.025 0.000 0.765 187 P CB 1.078 32.765 31.700 -0.021 0.000 0.823 188 S N 0.857 116.548 115.700 -0.015 0.000 2.584 188 S HA -0.104 4.366 4.470 0.000 0.000 0.240 188 S C 1.550 176.146 174.600 -0.006 0.000 0.975 188 S CA 0.823 59.017 58.200 -0.009 0.000 0.949 188 S CB -0.971 62.226 63.200 -0.006 0.000 0.761 188 S HN 0.439 nan 8.310 nan 0.000 0.536 189 S N 3.219 118.914 115.700 -0.008 0.000 2.345 189 S HA 0.059 4.529 4.470 0.000 0.000 0.219 189 S C -0.634 173.964 174.600 -0.003 0.000 1.031 189 S CA 0.615 58.812 58.200 -0.005 0.000 0.984 189 S CB -1.529 61.667 63.200 -0.006 0.000 0.874 189 S HN 0.427 nan 8.310 nan 0.000 0.451 190 P HA -0.110 nan 4.420 nan 0.000 0.199 190 P C 0.758 178.059 177.300 0.002 0.000 1.085 190 P CA 0.896 63.994 63.100 -0.003 0.000 0.924 190 P CB -0.064 31.630 31.700 -0.010 0.000 0.736 191 R N 0.797 121.297 120.500 0.000 0.000 2.643 191 R HA 0.043 4.384 4.340 0.000 0.000 0.270 191 R C -1.924 174.382 176.300 0.009 0.000 1.061 191 R CA -0.996 55.110 56.100 0.009 0.000 1.107 191 R CB -0.478 29.828 30.300 0.011 0.000 0.999 191 R HN 0.088 nan 8.270 nan 0.000 0.460 192 P HA 0.123 nan 4.420 nan 0.000 0.253 192 P C 0.250 177.562 177.300 0.019 0.000 1.459 192 P CA 0.118 63.231 63.100 0.021 0.000 0.908 192 P CB 0.222 31.936 31.700 0.023 0.000 1.470 193 S N -2.174 113.535 115.700 0.015 0.000 2.478 193 S HA 0.074 4.544 4.470 0.000 0.000 0.222 193 S C 0.807 175.416 174.600 0.015 0.000 1.008 193 S CA 0.206 58.415 58.200 0.014 0.000 0.928 193 S CB -0.263 62.942 63.200 0.010 0.000 0.781 193 S HN 0.002 nan 8.310 nan 0.000 0.518 194 E N 2.515 122.725 120.200 0.017 0.000 2.133 194 E HA 0.355 4.705 4.350 0.000 0.000 0.274 194 E C -0.927 175.691 176.600 0.030 0.000 0.930 194 E CA -0.243 56.169 56.400 0.020 0.000 0.770 194 E CB 1.352 31.061 29.700 0.015 0.000 1.104 194 E HN 0.034 nan 8.360 nan 0.000 0.403 195 T N 2.532 117.107 114.554 0.035 0.000 2.765 195 T HA 0.106 4.456 4.350 0.000 0.000 0.284 195 T C 0.148 174.887 174.700 0.066 0.000 0.946 195 T CA 0.129 62.257 62.100 0.047 0.000 1.185 195 T CB -0.022 68.870 68.868 0.040 0.000 0.887 195 T HN 0.059 nan 8.240 nan 0.000 0.532 196 V N 5.138 125.106 119.914 0.090 0.000 2.427 196 V HA 0.451 4.571 4.120 0.000 0.000 0.286 196 V C 0.540 176.747 176.094 0.189 0.000 1.034 196 V CA -0.482 61.906 62.300 0.145 0.000 0.893 196 V CB 2.006 33.917 31.823 0.145 0.000 0.982 196 V HN 0.863 nan 8.190 nan 0.000 0.452 197 T N 3.490 118.170 114.554 0.210 0.000 2.861 197 T HA 0.259 4.609 4.350 0.000 0.000 0.287 197 T C -0.718 174.034 174.700 0.085 0.000 1.003 197 T CA -0.296 61.883 62.100 0.131 0.000 0.977 197 T CB 1.397 70.298 68.868 0.054 0.000 0.996 197 T HN 0.752 nan 8.240 nan 0.000 0.448 198 c N 4.812 123.331 118.600 -0.135 0.000 2.246 198 c HA 0.497 5.067 4.570 0.000 0.000 0.329 198 c C -0.000 173.871 174.090 -0.365 0.000 1.221 198 c CA -0.840 55.144 56.329 -0.575 0.000 1.697 198 c CB -1.985 40.141 42.510 -0.640 0.000 2.312 198 c HN 0.892 nan 8.230 nan 0.000 0.509 199 N N 3.825 122.309 118.700 -0.359 0.000 2.419 199 N HA 0.631 5.371 4.740 0.000 0.000 0.277 199 N C -1.233 174.125 175.510 -0.253 0.000 1.006 199 N CA -0.552 52.363 53.050 -0.226 0.000 0.923 199 N CB 1.687 40.086 38.487 -0.147 0.000 1.140 199 N HN 0.393 nan 8.380 nan 0.000 0.488 200 V N 0.928 120.721 119.914 -0.201 0.000 2.588 200 V HA 0.830 4.950 4.120 0.000 0.000 0.304 200 V C -0.520 175.489 176.094 -0.141 0.000 1.042 200 V CA -0.798 61.385 62.300 -0.195 0.000 0.877 200 V CB 1.478 33.170 31.823 -0.218 0.000 0.996 200 V HN 0.812 nan 8.190 nan 0.000 0.425 201 A N 2.765 125.509 122.820 -0.127 0.000 2.371 201 A HA 0.736 5.056 4.320 0.000 0.000 0.311 201 A C -0.892 176.662 177.584 -0.050 0.000 1.068 201 A CA -0.498 51.492 52.037 -0.078 0.000 0.744 201 A CB 1.122 20.078 19.000 -0.073 0.000 1.239 201 A HN 0.975 nan 8.150 nan 0.000 0.435 202 H N 4.628 123.615 119.070 -0.138 0.000 2.866 202 H HA 0.275 4.832 4.556 0.000 0.000 0.287 202 H C -2.187 173.097 175.328 -0.073 0.000 1.106 202 H CA -1.971 53.996 56.048 -0.135 0.000 1.396 202 H CB 1.765 31.448 29.762 -0.132 0.000 1.469 202 H HN 0.411 nan 8.280 nan 0.000 0.500 203 P HA -0.199 nan 4.420 nan 0.000 0.214 203 P C 1.478 178.638 177.300 -0.234 0.000 1.163 203 P CA 1.995 64.982 63.100 -0.189 0.000 0.889 203 P CB 0.137 31.739 31.700 -0.163 0.000 0.790 204 A N -0.263 122.303 122.820 -0.424 0.000 1.903 204 A HA -0.240 4.081 4.320 0.000 0.000 0.219 204 A C 2.251 179.761 177.584 -0.125 0.000 1.191 204 A CA 2.847 54.706 52.037 -0.296 0.000 0.638 204 A CB -1.640 17.125 19.000 -0.391 0.000 0.823 204 A HN 0.310 nan 8.150 nan 0.000 0.451 205 S N -1.365 114.307 115.700 -0.047 0.000 2.524 205 S HA 0.234 4.704 4.470 0.000 0.000 0.216 205 S C 0.736 175.373 174.600 0.062 0.000 0.987 205 S CA 0.654 58.933 58.200 0.131 0.000 0.909 205 S CB 0.223 63.607 63.200 0.308 0.000 0.781 205 S HN 0.682 nan 8.310 nan 0.000 0.521 206 S N 1.426 117.133 115.700 0.010 0.000 3.748 206 S HA -0.122 4.348 4.470 0.000 0.000 0.329 206 S C -0.057 174.553 174.600 0.016 0.000 1.104 206 S CA 0.662 58.863 58.200 0.002 0.000 0.954 206 S CB -2.002 61.199 63.200 0.001 0.000 0.910 206 S HN 0.667 nan 8.310 nan 0.000 0.494 207 T N 1.826 116.403 114.554 0.038 0.000 2.799 207 T HA 0.545 4.895 4.350 0.000 0.000 0.286 207 T C -0.070 174.627 174.700 -0.005 0.000 0.973 207 T CA -0.464 61.650 62.100 0.025 0.000 1.035 207 T CB 1.592 70.486 68.868 0.043 0.000 0.932 207 T HN 0.196 nan 8.240 nan 0.000 0.469 208 K N 2.364 122.750 120.400 -0.024 0.000 2.502 208 K HA 0.580 4.900 4.320 0.000 0.000 0.254 208 K C -1.311 175.257 176.600 -0.052 0.000 0.947 208 K CA -0.586 55.676 56.287 -0.043 0.000 0.834 208 K CB 1.608 34.087 32.500 -0.036 0.000 1.112 208 K HN 0.366 nan 8.250 nan 0.000 0.427 209 V N 2.764 122.631 119.914 -0.078 0.000 2.459 209 V HA 0.300 4.420 4.120 0.000 0.000 0.295 209 V C -0.676 175.365 176.094 -0.089 0.000 1.029 209 V CA -0.921 61.330 62.300 -0.081 0.000 0.874 209 V CB 1.775 33.539 31.823 -0.099 0.000 0.985 209 V HN 0.677 nan 8.190 nan 0.000 0.438 210 D N 3.909 124.270 120.400 -0.064 0.000 2.454 210 D HA 0.336 4.976 4.640 0.000 0.000 0.225 210 D C -0.322 175.950 176.300 -0.046 0.000 1.081 210 D CA -0.530 53.434 54.000 -0.060 0.000 0.864 210 D CB 1.811 42.590 40.800 -0.035 0.000 1.040 210 D HN 0.248 nan 8.370 nan 0.000 0.517 211 K N 2.076 122.436 120.400 -0.066 0.000 2.389 211 K HA 0.203 4.523 4.320 0.000 0.000 0.261 211 K C -0.371 176.225 176.600 -0.006 0.000 1.014 211 K CA -0.602 55.663 56.287 -0.036 0.000 0.920 211 K CB 0.827 33.296 32.500 -0.051 0.000 1.149 211 K HN 0.076 nan 8.250 nan 0.000 0.444 212 K N 4.386 124.803 120.400 0.029 0.000 2.218 212 K HA 0.275 4.595 4.320 0.000 0.000 0.276 212 K C -0.169 176.483 176.600 0.087 0.000 1.022 212 K CA -0.574 55.749 56.287 0.062 0.000 0.946 212 K CB 0.603 33.134 32.500 0.051 0.000 1.000 212 K HN 0.519 nan 8.250 nan 0.000 0.468 213 I N 6.309 126.953 120.570 0.122 0.000 2.260 213 I HA 0.056 4.226 4.170 0.000 0.000 0.297 213 I C 0.286 176.456 176.117 0.089 0.000 1.143 213 I CA -0.472 60.904 61.300 0.127 0.000 1.271 213 I CB -0.270 37.837 38.000 0.178 0.000 1.461 213 I HN 0.287 nan 8.210 nan 0.000 0.530 214 V N 5.258 125.215 119.914 0.072 0.000 2.834 214 V HA 0.468 4.589 4.120 0.000 0.000 0.301 214 V C -2.149 173.975 176.094 0.049 0.000 1.066 214 V CA -2.039 60.294 62.300 0.054 0.000 1.052 214 V CB 0.201 32.051 31.823 0.044 0.000 1.021 214 V HN 0.425 nan 8.190 nan 0.000 0.480 215 P HA 0.144 nan 4.420 nan 0.000 0.266 215 P C -0.221 177.096 177.300 0.029 0.000 1.193 215 P CA 0.106 63.225 63.100 0.032 0.000 0.770 215 P CB 0.260 31.976 31.700 0.026 0.000 0.836 216 R N 2.300 122.816 120.500 0.026 0.000 3.266 216 R HA 0.031 4.371 4.340 0.000 0.000 0.224 216 R C 0.296 176.605 176.300 0.016 0.000 1.525 216 R CA 0.234 56.346 56.100 0.021 0.000 1.364 216 R CB -0.301 30.011 30.300 0.020 0.000 1.276 216 R HN 0.467 nan 8.270 nan 0.000 0.660 217 D N -0.202 120.207 120.400 0.015 0.000 2.324 217 D HA -0.025 4.616 4.640 0.000 0.000 0.212 217 D C 0.764 177.070 176.300 0.010 0.000 0.984 217 D CA 0.244 54.252 54.000 0.012 0.000 0.885 217 D CB 0.353 41.161 40.800 0.013 0.000 0.996 217 D HN 0.329 nan 8.370 nan 0.000 0.505 218 C N 0.000 119.306 119.300 0.010 0.000 2.653 218 C HA 0.000 4.460 4.460 0.000 0.000 0.325 218 C CA 0.000 59.022 59.018 0.007 0.000 1.963 218 C CB 0.000 27.745 27.740 0.008 0.000 2.134 218 C HN 0.000 nan 8.230 nan 0.000 0.568