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 1ndq_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQSVPWGISR VQAPAAHNRG LTGSGVKVAV LDTGISXTHP DLNIRGGASF DATA SEQUENCE VPGEPSTXQD GNGHGTHVAG TIAALNNSIG VLGVAPSAEL YAVKVLGASG DATA SEQUENCE SGSVSSIAQG LEWAGNNGMH VANLSLGSPS PSATLEQAVN SATSRGVLVV DATA SEQUENCE AASGNSGAXX XXGSISYPAR YANAMAVGAT DQNNNRASFS QYGAGLDIVA DATA SEQUENCE PGVNVQSTYP GSTYASLNGT SMATPHVAGA AALVKQKNPS WSNVQIRNHL DATA SEQUENCE KNTATSLGST NLYGSGLVNA EAATR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.561 177.584 -0.038 0.000 1.274 1 A CA 0.000 52.025 52.037 -0.020 0.000 0.836 1 A CB 0.000 18.988 19.000 -0.021 0.000 0.831 2 Q N 1.653 121.435 119.800 -0.030 0.000 2.241 2 Q HA 0.686 5.027 4.340 0.000 0.000 0.254 2 Q C 0.171 176.144 176.000 -0.044 0.000 0.917 2 Q CA -0.015 55.761 55.803 -0.044 0.000 0.919 2 Q CB 1.149 29.875 28.738 -0.020 0.000 1.237 2 Q HN 1.255 nan 8.270 nan 0.000 0.434 3 S N 1.974 117.633 115.700 -0.070 0.000 2.621 3 S HA 0.618 5.088 4.470 0.000 0.000 0.302 3 S C -0.738 173.847 174.600 -0.024 0.000 1.093 3 S CA -0.765 57.410 58.200 -0.043 0.000 1.017 3 S CB 1.720 64.887 63.200 -0.055 0.000 1.077 3 S HN 0.428 nan 8.310 nan 0.000 0.517 4 V N 3.539 123.455 119.914 0.004 0.000 2.328 4 V HA 0.410 4.530 4.120 0.000 0.000 0.278 4 V C -2.278 173.836 176.094 0.033 0.000 1.021 4 V CA -1.696 60.614 62.300 0.017 0.000 0.838 4 V CB 0.556 32.396 31.823 0.027 0.000 0.999 4 V HN 0.813 nan 8.190 nan 0.000 0.447 5 P HA -0.018 nan 4.420 nan 0.000 0.267 5 P C 1.039 178.362 177.300 0.038 0.000 1.200 5 P CA -0.225 62.896 63.100 0.035 0.000 0.772 5 P CB 0.435 32.118 31.700 -0.029 0.000 0.855 6 W N 2.621 123.948 121.300 0.045 0.000 2.325 6 W HA -0.146 4.514 4.660 0.000 0.000 0.299 6 W C 1.198 177.740 176.519 0.040 0.000 1.215 6 W CA 1.496 58.860 57.345 0.032 0.000 1.244 6 W CB -1.954 27.520 29.460 0.024 0.000 1.140 6 W HN 0.404 nan 8.180 nan 0.000 0.523 7 G N 1.967 110.210 108.800 -0.929 0.000 2.402 7 G HA2 -0.198 3.762 3.960 0.000 0.000 0.216 7 G HA3 -0.198 3.762 3.960 0.000 0.000 0.216 7 G C 1.490 176.219 174.900 -0.284 0.000 1.162 7 G CA 1.382 45.885 45.100 -0.994 0.000 0.777 7 G HN 0.112 nan 8.290 nan 0.000 0.539 8 I N 1.828 122.339 120.570 -0.098 0.000 2.226 8 I HA -0.118 4.052 4.170 0.000 0.000 0.245 8 I C 2.856 178.952 176.117 -0.035 0.000 1.100 8 I CA 1.152 62.443 61.300 -0.015 0.000 1.374 8 I CB -1.152 36.837 38.000 -0.019 0.000 1.057 8 I HN 0.100 nan 8.210 nan 0.000 0.413 9 S N 0.452 116.140 115.700 -0.020 0.000 2.368 9 S HA -0.177 4.293 4.470 0.000 0.000 0.224 9 S C 2.080 176.683 174.600 0.006 0.000 1.029 9 S CA 1.083 59.284 58.200 0.003 0.000 0.988 9 S CB -0.232 62.999 63.200 0.053 0.000 0.838 9 S HN 0.280 nan 8.310 nan 0.000 0.462 10 R N 1.941 122.452 120.500 0.017 0.000 2.127 10 R HA -0.070 4.270 4.340 0.000 0.000 0.238 10 R C 1.916 178.203 176.300 -0.023 0.000 1.134 10 R CA 1.618 57.739 56.100 0.036 0.000 0.975 10 R CB -0.822 29.532 30.300 0.090 0.000 0.865 10 R HN 0.439 nan 8.270 nan 0.000 0.447 11 V N -1.615 118.264 119.914 -0.058 0.000 3.623 11 V HA 0.117 4.237 4.120 0.000 0.000 0.271 11 V C 0.181 176.251 176.094 -0.039 0.000 1.248 11 V CA 0.629 62.903 62.300 -0.044 0.000 1.156 11 V CB -0.721 31.089 31.823 -0.022 0.000 0.870 11 V HN 0.475 nan 8.190 nan 0.000 0.453 12 Q N -0.615 119.157 119.800 -0.047 0.000 2.487 12 Q HA -0.307 4.033 4.340 0.000 0.000 0.279 12 Q C 1.431 177.358 176.000 -0.120 0.000 1.228 12 Q CA 0.616 56.380 55.803 -0.065 0.000 0.873 12 Q CB -2.096 26.615 28.738 -0.045 0.000 1.260 12 Q HN 0.935 nan 8.270 nan 0.000 0.471 13 A N 0.294 123.020 122.820 -0.156 0.000 1.940 13 A HA -0.116 4.204 4.320 0.000 0.000 0.219 13 A C -0.488 176.692 177.584 -0.674 0.000 1.176 13 A CA 1.769 53.620 52.037 -0.310 0.000 0.631 13 A CB -0.838 18.024 19.000 -0.229 0.000 0.814 13 A HN 0.396 nan 8.150 nan 0.000 0.446 14 P HA -0.060 nan 4.420 nan 0.000 0.222 14 P C 1.547 178.711 177.300 -0.226 0.000 1.147 14 P CA 1.488 64.307 63.100 -0.470 0.000 0.790 14 P CB -0.060 31.548 31.700 -0.153 0.000 0.780 15 A N 0.283 123.006 122.820 -0.161 0.000 1.933 15 A HA -0.092 4.228 4.320 0.000 0.000 0.218 15 A C 2.300 179.852 177.584 -0.053 0.000 1.175 15 A CA 1.964 53.956 52.037 -0.074 0.000 0.628 15 A CB -1.511 17.457 19.000 -0.054 0.000 0.814 15 A HN 0.210 nan 8.150 nan 0.000 0.444 16 A N -0.764 122.004 122.820 -0.087 0.000 1.930 16 A HA -0.134 4.186 4.320 0.000 0.000 0.217 16 A C 1.856 179.493 177.584 0.087 0.000 1.175 16 A CA 1.461 53.493 52.037 -0.010 0.000 0.627 16 A CB -0.969 18.029 19.000 -0.003 0.000 0.815 16 A HN 0.771 nan 8.150 nan 0.000 0.443 17 H N -0.551 118.515 119.070 -0.006 0.000 2.387 17 H HA -0.075 4.481 4.556 0.000 0.000 0.299 17 H C 1.643 176.966 175.328 -0.007 0.000 1.090 17 H CA 0.842 56.885 56.048 -0.008 0.000 1.332 17 H CB 0.057 29.815 29.762 -0.006 0.000 1.386 17 H HN 0.397 nan 8.280 nan 0.000 0.516 18 N N 0.871 119.638 118.700 0.111 0.000 2.381 18 N HA -0.069 4.671 4.740 0.000 0.000 0.182 18 N C 1.301 176.833 175.510 0.036 0.000 1.025 18 N CA 0.714 53.798 53.050 0.056 0.000 0.888 18 N CB -0.014 38.490 38.487 0.029 0.000 0.965 18 N HN 0.379 nan 8.380 nan 0.000 0.438 19 R N -0.284 120.237 120.500 0.034 0.000 2.313 19 R HA 0.147 4.487 4.340 0.000 0.000 0.199 19 R C 0.746 177.056 176.300 0.016 0.000 0.958 19 R CA 0.468 56.579 56.100 0.018 0.000 1.047 19 R CB 0.147 30.453 30.300 0.010 0.000 0.955 19 R HN 0.150 nan 8.270 nan 0.000 0.481 20 G N 1.121 109.939 108.800 0.029 0.000 2.132 20 G HA2 -0.253 3.707 3.960 0.000 0.000 0.234 20 G HA3 -0.253 3.707 3.960 0.000 0.000 0.234 20 G C -0.095 174.812 174.900 0.012 0.000 0.989 20 G CA -0.331 44.778 45.100 0.015 0.000 0.676 20 G HN 0.180 nan 8.290 nan 0.000 0.522 21 L N 0.988 122.234 121.223 0.038 0.000 2.287 21 L HA 0.672 5.012 4.340 0.000 0.000 0.287 21 L C 1.203 178.110 176.870 0.062 0.000 1.022 21 L CA 0.067 54.925 54.840 0.031 0.000 0.814 21 L CB 1.940 44.012 42.059 0.023 0.000 1.217 21 L HN 0.316 nan 8.230 nan 0.000 0.420 22 T N -2.810 111.746 114.554 0.005 0.000 3.130 22 T HA 0.281 4.631 4.350 0.000 0.000 0.288 22 T C 0.968 175.653 174.700 -0.025 0.000 0.936 22 T CA 0.311 62.382 62.100 -0.049 0.000 0.897 22 T CB 0.796 69.583 68.868 -0.136 0.000 1.178 22 T HN 0.834 nan 8.240 nan 0.000 0.543 23 G N 1.329 110.129 108.800 -0.001 0.000 2.131 23 G HA2 -0.229 3.731 3.960 0.000 0.000 0.223 23 G HA3 -0.229 3.731 3.960 0.000 0.000 0.223 23 G C 0.103 175.011 174.900 0.014 0.000 0.990 23 G CA 0.061 45.168 45.100 0.011 0.000 0.671 23 G HN 0.875 nan 8.290 nan 0.000 0.521 24 S N -0.119 115.580 115.700 -0.001 0.000 2.552 24 S HA 0.463 4.933 4.470 0.000 0.000 0.289 24 S C 1.827 176.440 174.600 0.021 0.000 1.304 24 S CA 1.803 60.007 58.200 0.006 0.000 1.063 24 S CB 0.353 63.548 63.200 -0.007 0.000 0.848 24 S HN 2.200 nan 8.310 nan 0.000 0.499 25 G N 2.753 111.582 108.800 0.049 0.000 2.162 25 G HA2 -0.215 3.746 3.960 0.000 0.000 0.260 25 G HA3 -0.215 3.746 3.960 0.000 0.000 0.260 25 G C 0.004 174.978 174.900 0.123 0.000 0.976 25 G CA 0.229 45.373 45.100 0.073 0.000 0.655 25 G HN 0.978 nan 8.290 nan 0.000 0.533 26 V N 0.926 120.921 119.914 0.134 0.000 2.398 26 V HA 0.450 4.570 4.120 0.000 0.000 0.286 26 V C 0.444 176.721 176.094 0.306 0.000 1.026 26 V CA -0.710 61.732 62.300 0.237 0.000 0.868 26 V CB 1.674 33.566 31.823 0.116 0.000 0.982 26 V HN 0.275 nan 8.190 nan 0.000 0.443 27 K N 3.791 124.437 120.400 0.410 0.000 2.234 27 K HA 0.639 4.959 4.320 0.000 0.000 0.277 27 K C -1.129 175.572 176.600 0.169 0.000 1.038 27 K CA -0.455 55.951 56.287 0.198 0.000 0.888 27 K CB 1.845 34.278 32.500 -0.112 0.000 1.091 27 K HN 0.449 nan 8.250 nan 0.000 0.467 28 V N 2.594 122.657 119.914 0.248 0.000 2.407 28 V HA 0.338 4.458 4.120 0.000 0.000 0.291 28 V C -0.311 175.937 176.094 0.257 0.000 1.018 28 V CA -1.016 61.406 62.300 0.203 0.000 0.842 28 V CB 1.467 33.387 31.823 0.161 0.000 0.996 28 V HN 0.872 nan 8.190 nan 0.000 0.426 29 A N 4.939 127.886 122.820 0.213 0.000 2.320 29 A HA 0.707 5.027 4.320 0.000 0.000 0.287 29 A C -0.323 177.364 177.584 0.172 0.000 1.181 29 A CA -0.335 51.850 52.037 0.247 0.000 0.831 29 A CB 0.764 19.926 19.000 0.270 0.000 1.102 29 A HN 0.703 nan 8.150 nan 0.000 0.513 30 V N 4.564 124.567 119.914 0.149 0.000 2.318 30 V HA 0.188 4.308 4.120 0.000 0.000 0.271 30 V C -0.539 175.610 176.094 0.091 0.000 1.030 30 V CA -0.244 62.116 62.300 0.101 0.000 0.844 30 V CB 0.676 32.540 31.823 0.069 0.000 1.015 30 V HN 0.692 nan 8.190 nan 0.000 0.460 31 L N 5.888 127.169 121.223 0.096 0.000 2.282 31 L HA 0.542 4.882 4.340 0.000 0.000 0.287 31 L C 0.277 177.203 176.870 0.093 0.000 1.075 31 L CA 0.958 55.852 54.840 0.089 0.000 0.839 31 L CB -0.051 42.063 42.059 0.092 0.000 1.219 31 L HN 0.695 nan 8.230 nan 0.000 0.434 32 D N -0.303 120.147 120.400 0.083 0.000 3.650 32 D HA 0.135 4.776 4.640 0.000 0.000 0.341 32 D C 0.535 176.879 176.300 0.073 0.000 1.479 32 D CA 0.361 54.428 54.000 0.111 0.000 0.963 32 D CB 1.432 42.322 40.800 0.151 0.000 1.449 32 D HN 0.284 nan 8.370 nan 0.000 0.601 33 T N -0.918 113.687 114.554 0.085 0.000 3.169 33 T HA 0.510 4.860 4.350 0.000 0.000 0.250 33 T C 0.945 175.648 174.700 0.004 0.000 1.111 33 T CA 0.855 62.975 62.100 0.034 0.000 1.010 33 T CB -0.034 68.855 68.868 0.035 0.000 0.984 33 T HN 0.807 nan 8.240 nan 0.000 0.537 34 G N 0.754 109.556 108.800 0.004 0.000 2.462 34 G HA2 0.155 4.115 3.960 0.000 0.000 0.685 34 G HA3 0.155 4.115 3.960 0.000 0.000 0.685 34 G C -1.397 173.487 174.900 -0.026 0.000 1.295 34 G CA -0.802 44.282 45.100 -0.026 0.000 0.941 34 G HN 0.509 nan 8.290 nan 0.000 0.554 35 I N 0.710 121.256 120.570 -0.040 0.000 2.512 35 I HA 0.443 4.614 4.170 0.000 0.000 0.287 35 I C 0.551 176.639 176.117 -0.048 0.000 1.069 35 I CA -0.702 60.571 61.300 -0.045 0.000 1.056 35 I CB 2.058 40.034 38.000 -0.041 0.000 1.229 35 I HN 0.538 nan 8.210 nan 0.000 0.429 39 H N 2.644 121.680 119.070 -0.057 0.000 3.086 39 H HA 0.306 4.862 4.556 0.000 0.000 0.353 39 H C -2.528 172.779 175.328 -0.035 0.000 1.134 39 H CA -1.478 54.532 56.048 -0.062 0.000 1.248 39 H CB 2.698 32.411 29.762 -0.082 0.000 1.878 39 H HN 0.285 nan 8.280 nan 0.000 0.527 40 P HA -0.062 nan 4.420 nan 0.000 0.221 40 P C 0.548 177.949 177.300 0.168 0.000 1.145 40 P CA 1.156 64.270 63.100 0.023 0.000 0.795 40 P CB 0.383 32.056 31.700 -0.045 0.000 0.775 41 D N -1.282 119.367 120.400 0.416 0.000 2.427 41 D HA 0.215 4.855 4.640 0.000 0.000 0.224 41 D C -0.104 176.268 176.300 0.119 0.000 1.157 41 D CA 0.069 54.225 54.000 0.260 0.000 0.828 41 D CB -0.174 40.822 40.800 0.328 0.000 0.974 41 D HN 0.043 nan 8.370 nan 0.000 0.498 42 L N -0.246 121.040 121.223 0.104 0.000 2.393 42 L HA 0.490 4.830 4.340 0.000 0.000 0.260 42 L C -0.557 176.320 176.870 0.011 0.000 1.002 42 L CA -1.063 53.789 54.840 0.019 0.000 0.818 42 L CB 2.096 44.145 42.059 -0.016 0.000 1.369 42 L HN -0.277 nan 8.230 nan 0.000 0.412 43 N N 2.087 120.775 118.700 -0.020 0.000 2.531 43 N HA 0.519 5.260 4.740 0.000 0.000 0.268 43 N C -1.339 174.128 175.510 -0.072 0.000 1.023 43 N CA -0.280 52.747 53.050 -0.037 0.000 0.896 43 N CB 1.338 39.804 38.487 -0.035 0.000 1.233 43 N HN 0.415 nan 8.380 nan 0.000 0.512 44 I N 3.117 123.637 120.570 -0.084 0.000 2.321 44 I HA 0.355 4.525 4.170 0.000 0.000 0.291 44 I C 1.373 177.373 176.117 -0.196 0.000 0.998 44 I CA -0.691 60.527 61.300 -0.136 0.000 1.227 44 I CB 1.387 39.328 38.000 -0.098 0.000 1.368 44 I HN 0.115 nan 8.210 nan 0.000 0.466 45 R N 3.770 124.048 120.500 -0.370 0.000 2.200 45 R HA 0.360 4.700 4.340 0.000 0.000 0.208 45 R C 0.728 176.799 176.300 -0.382 0.000 1.033 45 R CA -0.000 55.837 56.100 -0.437 0.000 1.000 45 R CB -0.288 29.592 30.300 -0.700 0.000 0.906 45 R HN 0.947 nan 8.270 nan 0.000 0.462 46 G N -2.339 106.235 108.800 -0.378 0.000 2.344 46 G HA2 0.407 4.367 3.960 0.000 0.000 0.282 46 G HA3 0.407 4.367 3.960 0.000 0.000 0.282 46 G C -0.769 174.199 174.900 0.112 0.000 1.281 46 G CA -0.164 44.927 45.100 -0.016 0.000 0.877 46 G HN 0.431 nan 8.290 nan 0.000 0.494 47 G N -1.887 107.040 108.800 0.212 0.000 2.345 47 G HA2 0.746 4.706 3.960 0.000 0.000 0.285 47 G HA3 0.746 4.706 3.960 0.000 0.000 0.285 47 G C -0.985 173.732 174.900 -0.306 0.000 1.297 47 G CA 1.046 46.116 45.100 -0.051 0.000 0.875 47 G HN 2.484 nan 8.290 nan 0.000 0.506 48 A N -1.131 121.329 122.820 -0.600 0.000 2.589 48 A HA 0.932 5.252 4.320 0.000 0.000 0.296 48 A C -0.506 176.675 177.584 -0.672 0.000 1.062 48 A CA 0.494 52.096 52.037 -0.726 0.000 0.686 48 A CB 1.504 19.783 19.000 -1.202 0.000 1.282 48 A HN 2.135 nan 8.150 nan 0.000 0.404 49 S N 0.070 115.338 115.700 -0.721 0.000 2.472 49 S HA 0.761 5.231 4.470 0.000 0.000 0.303 49 S C -0.959 173.181 174.600 -0.766 0.000 1.099 49 S CA -0.347 57.533 58.200 -0.533 0.000 1.077 49 S CB 0.308 63.333 63.200 -0.292 0.000 1.031 49 S HN 0.644 nan 8.310 nan 0.000 0.487 50 F N 2.969 122.859 119.950 -0.099 0.000 2.735 50 F HA 0.352 4.879 4.527 0.000 0.000 0.308 50 F C 0.048 175.824 175.800 -0.041 0.000 1.112 50 F CA -0.329 57.634 58.000 -0.062 0.000 1.235 50 F CB 0.859 39.828 39.000 -0.053 0.000 1.027 50 F HN 0.292 nan 8.300 nan 0.000 0.528 51 V N 2.838 122.771 119.914 0.031 0.000 2.461 51 V HA 0.221 4.341 4.120 0.000 0.000 0.275 51 V C -1.983 174.109 176.094 -0.003 0.000 1.047 51 V CA -1.920 60.391 62.300 0.019 0.000 0.955 51 V CB 0.645 32.464 31.823 -0.006 0.000 0.988 51 V HN -0.059 nan 8.190 nan 0.000 0.471 52 P HA 0.161 nan 4.420 nan 0.000 0.262 52 P C 0.950 178.243 177.300 -0.012 0.000 1.199 52 P CA 1.207 64.308 63.100 0.003 0.000 0.763 52 P CB 0.374 32.081 31.700 0.010 0.000 0.790 53 G N 2.565 111.352 108.800 -0.020 0.000 2.155 53 G HA2 -0.263 3.697 3.960 0.000 0.000 0.257 53 G HA3 -0.263 3.697 3.960 0.000 0.000 0.257 53 G C -0.028 174.852 174.900 -0.033 0.000 0.983 53 G CA -0.228 44.857 45.100 -0.024 0.000 0.676 53 G HN 0.618 nan 8.290 nan 0.000 0.528 54 E N 0.404 120.578 120.200 -0.043 0.000 2.546 54 E HA 0.215 4.565 4.350 0.000 0.000 0.227 54 E C -1.702 174.850 176.600 -0.080 0.000 1.009 54 E CA -1.605 54.763 56.400 -0.054 0.000 0.813 54 E CB 1.645 31.315 29.700 -0.050 0.000 1.269 54 E HN 0.286 nan 8.360 nan 0.000 0.432 55 P HA -0.106 nan 4.420 nan 0.000 0.233 55 P C 0.594 177.829 177.300 -0.108 0.000 1.167 55 P CA 0.623 63.663 63.100 -0.100 0.000 0.770 55 P CB 0.321 31.977 31.700 -0.073 0.000 0.837 56 S N -0.314 115.333 115.700 -0.088 0.000 2.672 56 S HA 0.464 4.934 4.470 0.000 0.000 0.276 56 S C 0.434 174.974 174.600 -0.099 0.000 1.207 56 S CA -0.326 57.823 58.200 -0.085 0.000 1.002 56 S CB 0.845 64.007 63.200 -0.063 0.000 0.998 56 S HN 0.180 nan 8.310 nan 0.000 0.542 60 D N -0.060 120.304 120.400 -0.060 0.000 2.373 60 D HA 0.440 5.080 4.640 0.000 0.000 0.227 60 D C 0.529 176.784 176.300 -0.076 0.000 1.091 60 D CA 0.056 54.016 54.000 -0.067 0.000 0.840 60 D CB 1.038 41.786 40.800 -0.086 0.000 1.060 60 D HN 0.668 nan 8.370 nan 0.000 0.502 61 G N 3.447 112.212 108.800 -0.059 0.000 3.141 61 G HA2 -0.119 3.841 3.960 0.000 0.000 0.218 61 G HA3 -0.119 3.841 3.960 0.000 0.000 0.218 61 G C 1.009 175.875 174.900 -0.056 0.000 1.170 61 G CA -0.207 44.860 45.100 -0.055 0.000 0.769 61 G HN 0.485 nan 8.290 nan 0.000 0.546 62 N N -0.175 118.483 118.700 -0.069 0.000 2.742 62 N HA 0.167 4.907 4.740 0.000 0.000 0.233 62 N C 1.672 177.106 175.510 -0.126 0.000 1.033 62 N CA 1.627 54.645 53.050 -0.053 0.000 0.993 62 N CB 0.567 39.045 38.487 -0.015 0.000 1.544 62 N HN 0.294 nan 8.380 nan 0.000 0.459 63 G N 0.381 109.054 108.800 -0.212 0.000 2.481 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.200 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.200 63 G C 0.931 175.724 174.900 -0.180 0.000 1.012 63 G CA 0.449 45.218 45.100 -0.551 0.000 0.676 63 G HN 0.536 nan 8.290 nan 0.000 0.488 64 H N 1.468 120.503 119.070 -0.058 0.000 2.319 64 H HA -0.080 4.476 4.556 0.000 0.000 0.299 64 H C 2.661 178.026 175.328 0.062 0.000 1.092 64 H CA 2.762 58.837 56.048 0.045 0.000 1.302 64 H CB -0.513 29.263 29.762 0.023 0.000 1.373 64 H HN 0.446 nan 8.280 nan 0.000 0.497 65 G N -0.515 108.340 108.800 0.093 0.000 2.402 65 G HA2 -0.225 3.735 3.960 0.000 0.000 0.216 65 G HA3 -0.225 3.735 3.960 0.000 0.000 0.216 65 G C 1.787 176.676 174.900 -0.018 0.000 1.162 65 G CA 1.169 46.291 45.100 0.036 0.000 0.777 65 G HN 0.425 nan 8.290 nan 0.000 0.539 66 T N -0.065 114.462 114.554 -0.043 0.000 2.720 66 T HA -0.172 4.178 4.350 0.000 0.000 0.268 66 T C 2.020 176.693 174.700 -0.045 0.000 1.037 66 T CA 1.395 63.452 62.100 -0.072 0.000 1.144 66 T CB -0.393 68.400 68.868 -0.124 0.000 0.864 66 T HN 0.410 nan 8.240 nan 0.000 0.444 67 H N 0.608 119.642 119.070 -0.060 0.000 2.326 67 H HA 0.007 4.563 4.556 0.000 0.000 0.301 67 H C 2.322 177.603 175.328 -0.078 0.000 1.081 67 H CA 1.335 57.382 56.048 -0.001 0.000 1.334 67 H CB -0.366 29.466 29.762 0.117 0.000 1.385 67 H HN 0.157 nan 8.280 nan 0.000 0.504 68 V N 1.488 121.406 119.914 0.006 0.000 2.332 68 V HA -0.297 3.823 4.120 0.000 0.000 0.248 68 V C 3.041 179.082 176.094 -0.089 0.000 1.055 68 V CA 1.698 63.960 62.300 -0.063 0.000 1.038 68 V CB -1.200 30.563 31.823 -0.101 0.000 0.651 68 V HN 0.577 nan 8.190 nan 0.000 0.450 69 A N 0.348 123.122 122.820 -0.077 0.000 1.902 69 A HA -0.103 4.217 4.320 0.000 0.000 0.217 69 A C 2.399 179.917 177.584 -0.110 0.000 1.181 69 A CA 1.923 53.916 52.037 -0.073 0.000 0.623 69 A CB -1.141 17.822 19.000 -0.061 0.000 0.818 69 A HN 0.550 nan 8.150 nan 0.000 0.443 70 G N -1.594 107.110 108.800 -0.161 0.000 2.443 70 G HA2 -0.064 3.896 3.960 0.000 0.000 0.219 70 G HA3 -0.064 3.896 3.960 0.000 0.000 0.219 70 G C 1.468 176.254 174.900 -0.190 0.000 1.131 70 G CA 1.497 46.489 45.100 -0.180 0.000 0.775 70 G HN 0.430 nan 8.290 nan 0.000 0.547 71 T N 1.089 115.500 114.554 -0.238 0.000 2.904 71 T HA 0.030 4.380 4.350 0.000 0.000 0.267 71 T C 2.351 176.906 174.700 -0.243 0.000 1.059 71 T CA 0.624 62.544 62.100 -0.300 0.000 1.137 71 T CB -0.063 68.573 68.868 -0.387 0.000 0.879 71 T HN 0.268 nan 8.240 nan 0.000 0.467 72 I N 0.564 121.039 120.570 -0.158 0.000 2.277 72 I HA 0.037 4.207 4.170 0.000 0.000 0.243 72 I C 1.894 177.976 176.117 -0.060 0.000 1.094 72 I CA 1.005 62.251 61.300 -0.090 0.000 1.393 72 I CB -0.008 37.968 38.000 -0.040 0.000 1.078 72 I HN 0.143 nan 8.210 nan 0.000 0.417 73 A N 0.291 123.072 122.820 -0.064 0.000 2.524 73 A HA 0.655 4.975 4.320 0.000 0.000 0.267 73 A C 0.443 177.995 177.584 -0.052 0.000 0.881 73 A CA -0.263 51.747 52.037 -0.046 0.000 1.077 73 A CB -0.308 18.676 19.000 -0.027 0.000 1.220 73 A HN 0.142 nan 8.150 nan 0.000 0.488 74 A N 0.566 123.348 122.820 -0.064 0.000 2.540 74 A HA 0.469 4.789 4.320 0.000 0.000 0.239 74 A C 0.385 177.953 177.584 -0.027 0.000 1.061 74 A CA 0.246 52.256 52.037 -0.045 0.000 0.758 74 A CB -0.222 18.753 19.000 -0.042 0.000 0.991 74 A HN 0.639 nan 8.150 nan 0.000 0.502 75 L N 1.967 123.186 121.223 -0.007 0.000 2.439 75 L HA 0.084 4.424 4.340 0.000 0.000 0.269 75 L C 0.866 177.726 176.870 -0.016 0.000 1.179 75 L CA -0.444 54.388 54.840 -0.013 0.000 0.828 75 L CB 0.185 42.248 42.059 0.007 0.000 1.106 75 L HN 0.742 nan 8.230 nan 0.000 0.467 76 N N 2.900 121.575 118.700 -0.042 0.000 2.415 76 N HA 0.140 4.880 4.740 0.000 0.000 0.250 76 N C -0.862 174.636 175.510 -0.020 0.000 1.127 76 N CA -0.052 52.973 53.050 -0.042 0.000 0.945 76 N CB -0.197 38.237 38.487 -0.088 0.000 1.196 76 N HN 0.772 nan 8.380 nan 0.000 0.499 77 N N -0.149 118.548 118.700 -0.004 0.000 3.622 77 N HA 0.149 4.890 4.740 0.000 0.000 0.352 77 N C -0.501 175.012 175.510 0.006 0.000 1.559 77 N CA -0.568 52.483 53.050 0.003 0.000 0.801 77 N CB -0.023 38.471 38.487 0.012 0.000 2.399 77 N HN -0.030 nan 8.380 nan 0.000 0.545 78 S N -0.958 114.748 115.700 0.010 0.000 2.572 78 S HA 0.454 4.924 4.470 0.000 0.000 0.228 78 S C 0.231 174.835 174.600 0.006 0.000 0.963 78 S CA -0.523 57.681 58.200 0.006 0.000 0.939 78 S CB -1.041 62.163 63.200 0.007 0.000 0.804 78 S HN 0.430 nan 8.310 nan 0.000 0.480 79 I N -4.294 116.285 120.570 0.016 0.000 3.145 79 I HA 0.877 5.047 4.170 0.000 0.000 0.313 79 I C 0.859 176.972 176.117 -0.007 0.000 1.122 79 I CA -0.739 60.572 61.300 0.019 0.000 0.987 79 I CB 1.065 39.111 38.000 0.076 0.000 1.236 79 I HN 0.180 nan 8.210 nan 0.000 0.453 80 G N 2.052 110.785 108.800 -0.112 0.000 2.622 80 G HA2 -0.183 3.777 3.960 0.000 0.000 0.307 80 G HA3 -0.183 3.777 3.960 0.000 0.000 0.307 80 G C 0.133 174.860 174.900 -0.289 0.000 1.226 80 G CA 1.299 46.174 45.100 -0.375 0.000 0.997 80 G HN 1.749 nan 8.290 nan 0.000 0.551 81 V N -2.524 117.316 119.914 -0.123 0.000 3.344 81 V HA 0.946 5.066 4.120 0.000 0.000 0.301 81 V C -0.104 175.975 176.094 -0.024 0.000 1.286 81 V CA -0.056 62.198 62.300 -0.077 0.000 1.028 81 V CB 1.503 33.290 31.823 -0.059 0.000 1.223 81 V HN 1.988 nan 8.190 nan 0.000 0.478 82 L N 0.563 121.775 121.223 -0.019 0.000 2.464 82 L HA 0.922 5.262 4.340 0.000 0.000 0.266 82 L C 0.084 176.951 176.870 -0.004 0.000 0.965 82 L CA 0.318 55.160 54.840 0.003 0.000 0.833 82 L CB 1.405 43.488 42.059 0.040 0.000 1.296 82 L HN 1.119 nan 8.230 nan 0.000 0.405 83 G N 2.579 111.371 108.800 -0.013 0.000 2.537 83 G HA2 0.430 4.390 3.960 0.000 0.000 0.273 83 G HA3 0.430 4.390 3.960 0.000 0.000 0.273 83 G C 0.723 175.653 174.900 0.049 0.000 1.189 83 G CA -0.167 44.915 45.100 -0.030 0.000 0.881 83 G HN 0.618 nan 8.290 nan 0.000 0.535 84 V N 0.992 120.915 119.914 0.015 0.000 2.332 84 V HA -0.014 4.106 4.120 0.000 0.000 0.248 84 V C 1.946 178.159 176.094 0.200 0.000 1.055 84 V CA 2.289 64.647 62.300 0.097 0.000 1.038 84 V CB -0.544 31.293 31.823 0.023 0.000 0.651 84 V HN 0.868 nan 8.190 nan 0.000 0.450 85 A N 0.124 122.988 122.820 0.074 0.000 3.030 85 A HA 0.565 4.885 4.320 0.000 0.000 0.335 85 A C -1.748 175.820 177.584 -0.028 0.000 1.089 85 A CA -0.939 51.120 52.037 0.037 0.000 0.807 85 A CB 0.481 19.506 19.000 0.042 0.000 1.099 85 A HN 0.308 nan 8.150 nan 0.000 0.474 86 P HA 0.007 nan 4.420 nan 0.000 0.242 86 P C 0.742 177.995 177.300 -0.078 0.000 1.197 86 P CA 0.936 63.976 63.100 -0.100 0.000 0.765 86 P CB 0.437 32.037 31.700 -0.167 0.000 0.936 87 S N -1.092 114.568 115.700 -0.067 0.000 2.559 87 S HA 0.359 4.829 4.470 0.000 0.000 0.226 87 S C 0.992 175.590 174.600 -0.004 0.000 1.000 87 S CA -0.390 57.788 58.200 -0.037 0.000 0.948 87 S CB -0.002 63.174 63.200 -0.041 0.000 0.870 87 S HN 0.197 nan 8.310 nan 0.000 0.497 88 A N 2.019 124.844 122.820 0.008 0.000 2.507 88 A HA 0.159 4.479 4.320 0.000 0.000 0.235 88 A C 0.144 177.759 177.584 0.052 0.000 1.070 88 A CA 0.162 52.227 52.037 0.047 0.000 0.768 88 A CB 0.109 19.143 19.000 0.056 0.000 1.011 88 A HN 0.444 nan 8.150 nan 0.000 0.502 89 E N 0.708 120.971 120.200 0.105 0.000 2.089 89 E HA 0.303 4.653 4.350 0.000 0.000 0.284 89 E C -1.226 175.452 176.600 0.129 0.000 1.023 89 E CA -0.482 55.978 56.400 0.100 0.000 0.819 89 E CB 0.791 30.618 29.700 0.212 0.000 1.076 89 E HN 0.389 nan 8.360 nan 0.000 0.396 90 L N 4.301 125.495 121.223 -0.049 0.000 2.276 90 L HA 0.251 4.591 4.340 0.000 0.000 0.286 90 L C -1.119 175.618 176.870 -0.222 0.000 1.061 90 L CA -0.257 54.568 54.840 -0.026 0.000 0.807 90 L CB -0.003 42.026 42.059 -0.050 0.000 1.177 90 L HN 0.431 nan 8.230 nan 0.000 0.429 91 Y N 2.569 122.921 120.300 0.085 0.000 2.341 91 Y HA 0.635 5.185 4.550 0.000 0.000 0.338 91 Y C 0.378 176.301 175.900 0.037 0.000 0.965 91 Y CA -1.018 57.144 58.100 0.104 0.000 1.108 91 Y CB 1.665 40.276 38.460 0.251 0.000 1.180 91 Y HN 0.638 nan 8.280 nan 0.000 0.458 92 A N 3.626 126.488 122.820 0.069 0.000 2.343 92 A HA 0.586 4.907 4.320 0.000 0.000 0.305 92 A C -0.846 176.689 177.584 -0.081 0.000 1.308 92 A CA -0.499 51.536 52.037 -0.003 0.000 0.949 92 A CB -0.315 18.660 19.000 -0.040 0.000 1.148 92 A HN 0.540 nan 8.150 nan 0.000 0.545 93 V N 4.295 124.172 119.914 -0.063 0.000 2.294 93 V HA 0.217 4.337 4.120 0.000 0.000 0.272 93 V C 0.430 176.509 176.094 -0.025 0.000 1.027 93 V CA -0.557 61.667 62.300 -0.125 0.000 0.823 93 V CB 0.879 32.664 31.823 -0.062 0.000 1.030 93 V HN 0.862 nan 8.190 nan 0.000 0.457 94 K N 3.834 124.200 120.400 -0.057 0.000 2.292 94 K HA 0.344 4.664 4.320 0.000 0.000 0.290 94 K C 0.589 177.221 176.600 0.052 0.000 1.083 94 K CA -0.137 56.140 56.287 -0.017 0.000 0.918 94 K CB 1.059 33.519 32.500 -0.067 0.000 1.089 94 K HN 0.642 nan 8.250 nan 0.000 0.473 95 V N 2.442 122.396 119.914 0.067 0.000 3.502 95 V HA 0.301 4.422 4.120 0.000 0.000 0.288 95 V C -0.086 176.037 176.094 0.049 0.000 1.461 95 V CA -0.376 61.976 62.300 0.086 0.000 1.029 95 V CB -0.142 31.728 31.823 0.079 0.000 0.843 95 V HN 0.451 nan 8.190 nan 0.000 0.438 96 L N 1.441 122.683 121.223 0.030 0.000 2.342 96 L HA 0.903 5.243 4.340 0.000 0.000 0.271 96 L C 0.856 177.725 176.870 -0.002 0.000 1.008 96 L CA -0.349 54.496 54.840 0.008 0.000 0.818 96 L CB 1.576 43.631 42.059 -0.007 0.000 1.296 96 L HN 0.205 nan 8.230 nan 0.000 0.427 97 G N 0.160 108.954 108.800 -0.010 0.000 2.588 97 G HA2 0.399 4.359 3.960 0.000 0.000 0.281 97 G HA3 0.399 4.359 3.960 0.000 0.000 0.281 97 G C 0.948 175.834 174.900 -0.022 0.000 1.236 97 G CA 0.108 45.199 45.100 -0.015 0.000 0.969 97 G HN 0.827 nan 8.290 nan 0.000 0.504 98 A N -0.278 122.529 122.820 -0.022 0.000 1.997 98 A HA -0.113 4.207 4.320 0.000 0.000 0.221 98 A C 2.474 180.044 177.584 -0.024 0.000 1.172 98 A CA 2.656 54.678 52.037 -0.024 0.000 0.645 98 A CB -0.674 18.313 19.000 -0.022 0.000 0.813 98 A HN 1.275 nan 8.150 nan 0.000 0.454 99 S N -1.969 113.716 115.700 -0.025 0.000 2.603 99 S HA 0.367 4.837 4.470 0.000 0.000 0.220 99 S C 1.372 175.944 174.600 -0.046 0.000 0.967 99 S CA 0.978 59.161 58.200 -0.028 0.000 0.920 99 S CB -0.438 62.749 63.200 -0.023 0.000 0.773 99 S HN 1.963 nan 8.310 nan 0.000 0.529 100 G N 1.041 109.805 108.800 -0.059 0.000 2.143 100 G HA2 -0.248 3.712 3.960 0.000 0.000 0.249 100 G HA3 -0.248 3.712 3.960 0.000 0.000 0.249 100 G C 0.064 174.904 174.900 -0.100 0.000 0.981 100 G CA 0.237 45.270 45.100 -0.111 0.000 0.665 100 G HN 1.454 nan 8.290 nan 0.000 0.528 101 S N -0.953 114.714 115.700 -0.056 0.000 2.566 101 S HA 0.962 5.432 4.470 0.000 0.000 0.298 101 S C 0.218 174.806 174.600 -0.019 0.000 1.083 101 S CA 0.392 58.569 58.200 -0.037 0.000 0.978 101 S CB 2.930 66.113 63.200 -0.028 0.000 1.073 101 S HN 1.803 nan 8.310 nan 0.000 0.491 102 G N 0.603 109.398 108.800 -0.008 0.000 2.827 102 G HA2 0.687 4.647 3.960 0.000 0.000 0.296 102 G HA3 0.687 4.647 3.960 0.000 0.000 0.296 102 G C -0.882 174.024 174.900 0.010 0.000 1.362 102 G CA -0.372 44.732 45.100 0.006 0.000 0.809 102 G HN 1.399 nan 8.290 nan 0.000 0.522 103 S N -1.341 114.369 115.700 0.016 0.000 2.621 103 S HA 0.483 4.953 4.470 0.000 0.000 0.302 103 S C 1.426 176.036 174.600 0.017 0.000 1.093 103 S CA 0.125 58.334 58.200 0.014 0.000 1.017 103 S CB 1.496 64.704 63.200 0.014 0.000 1.077 103 S HN 1.816 nan 8.310 nan 0.000 0.517 104 V N -0.002 119.920 119.914 0.014 0.000 2.594 104 V HA -0.085 4.035 4.120 0.000 0.000 0.253 104 V C 2.280 178.378 176.094 0.006 0.000 1.069 104 V CA 2.340 64.649 62.300 0.016 0.000 1.082 104 V CB -1.234 30.599 31.823 0.016 0.000 0.680 104 V HN 0.979 nan 8.190 nan 0.000 0.469 105 S N 0.181 115.883 115.700 0.004 0.000 2.359 105 S HA -0.239 4.231 4.470 0.000 0.000 0.224 105 S C 2.211 176.806 174.600 -0.008 0.000 1.035 105 S CA 2.336 60.535 58.200 -0.001 0.000 1.018 105 S CB -0.666 62.540 63.200 0.009 0.000 0.876 105 S HN 0.762 nan 8.310 nan 0.000 0.448 106 S N 0.740 116.450 115.700 0.015 0.000 2.355 106 S HA 0.062 4.532 4.470 0.000 0.000 0.222 106 S C 1.750 176.343 174.600 -0.012 0.000 1.031 106 S CA 1.359 59.580 58.200 0.035 0.000 0.993 106 S CB -0.432 62.809 63.200 0.068 0.000 0.859 106 S HN 0.553 nan 8.310 nan 0.000 0.453 107 I N 1.519 122.090 120.570 0.002 0.000 2.226 107 I HA -0.215 3.955 4.170 0.000 0.000 0.245 107 I C 2.610 178.706 176.117 -0.036 0.000 1.100 107 I CA 1.175 62.477 61.300 0.003 0.000 1.374 107 I CB -0.419 37.600 38.000 0.032 0.000 1.057 107 I HN 0.257 nan 8.210 nan 0.000 0.413 108 A N 0.154 122.948 122.820 -0.043 0.000 1.902 108 A HA -0.252 4.068 4.320 0.000 0.000 0.217 108 A C 2.260 179.757 177.584 -0.145 0.000 1.181 108 A CA 1.543 53.542 52.037 -0.062 0.000 0.623 108 A CB -0.615 18.359 19.000 -0.043 0.000 0.818 108 A HN 0.486 nan 8.150 nan 0.000 0.443 109 Q N -0.703 118.950 119.800 -0.245 0.000 2.124 109 Q HA -0.100 4.240 4.340 0.000 0.000 0.202 109 Q C 2.168 177.689 176.000 -0.798 0.000 0.977 109 Q CA 1.119 56.609 55.803 -0.522 0.000 0.850 109 Q CB -0.425 27.919 28.738 -0.656 0.000 0.901 109 Q HN 0.689 nan 8.270 nan 0.000 0.429 110 G N 0.956 109.416 108.800 -0.568 0.000 2.418 110 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 110 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 110 G C 1.390 176.278 174.900 -0.020 0.000 1.158 110 G CA 0.444 45.386 45.100 -0.264 0.000 0.771 110 G HN 0.173 nan 8.290 nan 0.000 0.545 111 L N 0.170 121.375 121.223 -0.030 0.000 2.093 111 L HA -0.043 4.297 4.340 0.000 0.000 0.208 111 L C 2.977 179.858 176.870 0.018 0.000 1.085 111 L CA 1.042 55.898 54.840 0.025 0.000 0.755 111 L CB -0.287 41.781 42.059 0.015 0.000 0.904 111 L HN 0.277 nan 8.230 nan 0.000 0.435 112 E N -0.822 119.357 120.200 -0.035 0.000 2.051 112 E HA -0.295 4.055 4.350 0.000 0.000 0.192 112 E C 1.892 178.512 176.600 0.033 0.000 0.991 112 E CA 1.850 58.235 56.400 -0.026 0.000 0.799 112 E CB -0.326 29.337 29.700 -0.063 0.000 0.748 112 E HN 0.580 nan 8.360 nan 0.000 0.449 113 W N 1.697 122.913 121.300 -0.140 0.000 2.358 113 W HA -0.209 4.451 4.660 -0.000 0.000 0.303 113 W C 2.444 178.947 176.519 -0.028 0.000 1.208 113 W CA 2.227 59.555 57.345 -0.029 0.000 1.274 113 W CB -0.183 29.339 29.460 0.104 0.000 1.138 113 W HN 0.047 nan 8.180 nan 0.000 0.515 114 A N 0.764 123.774 122.820 0.317 0.000 1.883 114 A HA -0.101 4.219 4.320 0.000 0.000 0.217 114 A C 2.223 179.728 177.584 -0.132 0.000 1.186 114 A CA 2.157 54.261 52.037 0.112 0.000 0.624 114 A CB -1.757 17.355 19.000 0.186 0.000 0.822 114 A HN 0.444 nan 8.150 nan 0.000 0.444 115 G N -0.345 108.411 108.800 -0.074 0.000 2.418 115 G HA2 -0.277 3.683 3.960 0.000 0.000 0.217 115 G HA3 -0.277 3.683 3.960 0.000 0.000 0.217 115 G C 1.460 176.261 174.900 -0.166 0.000 1.158 115 G CA 1.036 46.078 45.100 -0.098 0.000 0.771 115 G HN 0.513 nan 8.290 nan 0.000 0.545 116 N N 0.989 119.569 118.700 -0.200 0.000 2.309 116 N HA -0.047 4.693 4.740 0.000 0.000 0.182 116 N C 0.991 176.281 175.510 -0.367 0.000 1.018 116 N CA 0.708 53.615 53.050 -0.238 0.000 0.876 116 N CB -0.177 38.188 38.487 -0.203 0.000 0.972 116 N HN 0.326 nan 8.380 nan 0.000 0.434 117 N N -0.628 117.724 118.700 -0.581 0.000 2.273 117 N HA 0.224 4.964 4.740 0.000 0.000 0.231 117 N C 0.450 175.646 175.510 -0.524 0.000 1.134 117 N CA 0.247 52.891 53.050 -0.677 0.000 0.856 117 N CB 0.762 38.490 38.487 -1.265 0.000 1.068 117 N HN 0.088 nan 8.380 nan 0.000 0.510 118 G N 0.685 109.257 108.800 -0.379 0.000 2.176 118 G HA2 -0.284 3.676 3.960 0.000 0.000 0.252 118 G HA3 -0.284 3.676 3.960 0.000 0.000 0.252 118 G C 0.076 174.707 174.900 -0.450 0.000 1.024 118 G CA -0.198 44.702 45.100 -0.332 0.000 0.755 118 G HN 0.123 nan 8.290 nan 0.000 0.507 119 M N -0.329 119.036 119.600 -0.391 0.000 2.245 119 M HA 0.239 4.719 4.480 0.000 0.000 0.344 119 M C 1.460 177.599 176.300 -0.269 0.000 1.170 119 M CA 0.527 55.622 55.300 -0.342 0.000 1.135 119 M CB -0.013 32.496 32.600 -0.152 0.000 1.574 119 M HN 0.357 nan 8.290 nan 0.000 0.452 120 H N 0.560 119.629 119.070 -0.001 0.000 2.431 120 H HA 0.197 4.753 4.556 0.000 0.000 0.295 120 H C -0.035 175.320 175.328 0.045 0.000 1.038 120 H CA 0.365 56.427 56.048 0.025 0.000 1.360 120 H CB 0.580 30.363 29.762 0.036 0.000 1.433 120 H HN 0.376 nan 8.280 nan 0.000 0.536 121 V N 0.506 120.516 119.914 0.160 0.000 2.709 121 V HA 0.643 4.763 4.120 0.000 0.000 0.308 121 V C -0.685 175.475 176.094 0.111 0.000 1.062 121 V CA -1.032 61.346 62.300 0.130 0.000 0.901 121 V CB 1.821 33.724 31.823 0.134 0.000 1.003 121 V HN 0.273 nan 8.190 nan 0.000 0.425 122 A N 3.262 126.144 122.820 0.103 0.000 2.291 122 A HA 0.678 4.998 4.320 0.000 0.000 0.311 122 A C -0.406 177.239 177.584 0.102 0.000 1.224 122 A CA -0.552 51.550 52.037 0.108 0.000 0.821 122 A CB 0.414 19.476 19.000 0.102 0.000 1.172 122 A HN 0.904 nan 8.150 nan 0.000 0.494 123 N N 2.470 121.231 118.700 0.102 0.000 2.419 123 N HA 0.476 5.216 4.740 0.000 0.000 0.264 123 N C -0.861 174.706 175.510 0.096 0.000 1.031 123 N CA -0.312 52.794 53.050 0.092 0.000 0.951 123 N CB 0.456 38.990 38.487 0.080 0.000 1.101 123 N HN 0.541 nan 8.380 nan 0.000 0.488 124 L N 3.249 124.530 121.223 0.097 0.000 2.426 124 L HA 0.282 4.622 4.340 0.000 0.000 0.255 124 L C -0.051 176.886 176.870 0.113 0.000 1.080 124 L CA -0.448 54.453 54.840 0.102 0.000 0.960 124 L CB 0.895 43.012 42.059 0.096 0.000 1.326 124 L HN 0.573 nan 8.230 nan 0.000 0.441 125 S N 4.201 119.984 115.700 0.139 0.000 4.183 125 S HA 0.435 4.905 4.470 0.000 0.000 0.195 125 S C -0.105 174.624 174.600 0.214 0.000 1.421 125 S CA -0.309 58.000 58.200 0.181 0.000 0.920 125 S CB -0.594 62.719 63.200 0.189 0.000 1.525 125 S HN 0.469 nan 8.310 nan 0.000 0.447 126 L N -1.826 119.474 121.223 0.129 0.000 2.838 126 L HA 1.047 5.387 4.340 0.000 0.000 0.266 126 L C -0.420 176.488 176.870 0.063 0.000 1.040 126 L CA -0.891 53.996 54.840 0.078 0.000 0.906 126 L CB 0.916 43.013 42.059 0.063 0.000 1.501 126 L HN 0.142 nan 8.230 nan 0.000 0.407 127 G N -0.899 107.928 108.800 0.045 0.000 2.682 127 G HA2 0.657 4.617 3.960 0.000 0.000 0.290 127 G HA3 0.657 4.617 3.960 0.000 0.000 0.290 127 G C -1.981 172.953 174.900 0.056 0.000 1.425 127 G CA -0.282 44.850 45.100 0.053 0.000 0.807 127 G HN 0.782 nan 8.290 nan 0.000 0.482 128 S N -0.395 115.357 115.700 0.087 0.000 2.538 128 S HA 0.705 5.175 4.470 0.000 0.000 0.288 128 S C -1.934 172.753 174.600 0.145 0.000 1.108 128 S CA -1.469 56.784 58.200 0.089 0.000 0.971 128 S CB 2.385 65.630 63.200 0.076 0.000 1.041 128 S HN 0.286 nan 8.310 nan 0.000 0.483 129 P HA 0.158 nan 4.420 nan 0.000 0.231 129 P C -0.294 177.114 177.300 0.180 0.000 1.168 129 P CA 0.251 63.428 63.100 0.127 0.000 0.779 129 P CB 0.094 31.829 31.700 0.058 0.000 0.844 130 S N 1.316 117.035 115.700 0.033 0.000 2.501 130 S HA 0.512 4.982 4.470 0.000 0.000 0.301 130 S C -2.623 171.639 174.600 -0.563 0.000 1.096 130 S CA -1.550 56.552 58.200 -0.163 0.000 1.063 130 S CB 1.223 64.367 63.200 -0.093 0.000 1.042 130 S HN 0.014 nan 8.310 nan 0.000 0.494 131 P HA 0.173 nan 4.420 nan 0.000 0.269 131 P C -0.690 176.407 177.300 -0.337 0.000 1.215 131 P CA -0.186 62.298 63.100 -1.028 0.000 0.780 131 P CB 0.626 31.974 31.700 -0.587 0.000 0.898 132 S N 0.395 116.034 115.700 -0.103 0.000 2.736 132 S HA 0.497 4.967 4.470 0.000 0.000 0.285 132 S C 0.991 175.604 174.600 0.023 0.000 1.163 132 S CA -0.172 58.020 58.200 -0.014 0.000 1.025 132 S CB 0.759 63.961 63.200 0.004 0.000 1.030 132 S HN 0.439 nan 8.310 nan 0.000 0.486 133 A N 3.955 126.760 122.820 -0.026 0.000 1.940 133 A HA -0.024 4.296 4.320 0.000 0.000 0.219 133 A C 2.029 179.568 177.584 -0.075 0.000 1.176 133 A CA 2.502 54.500 52.037 -0.065 0.000 0.631 133 A CB -1.335 17.635 19.000 -0.051 0.000 0.814 133 A HN 0.798 nan 8.150 nan 0.000 0.446 134 T N -0.089 114.441 114.554 -0.039 0.000 2.746 134 T HA -0.108 4.243 4.350 0.000 0.000 0.267 134 T C 1.793 176.477 174.700 -0.027 0.000 1.039 134 T CA 1.448 63.528 62.100 -0.033 0.000 1.142 134 T CB -0.307 68.549 68.868 -0.020 0.000 0.866 134 T HN 0.245 nan 8.240 nan 0.000 0.444 135 L N 1.288 122.519 121.223 0.013 0.000 1.994 135 L HA -0.037 4.303 4.340 0.000 0.000 0.208 135 L C 2.550 179.420 176.870 -0.001 0.000 1.071 135 L CA 1.861 56.745 54.840 0.074 0.000 0.745 135 L CB -0.687 41.498 42.059 0.211 0.000 0.892 135 L HN 0.310 nan 8.230 nan 0.000 0.431 136 E N -1.026 119.040 120.200 -0.225 0.000 2.110 136 E HA -0.322 4.029 4.350 0.000 0.000 0.193 136 E C 2.071 178.499 176.600 -0.286 0.000 0.988 136 E CA 1.323 57.347 56.400 -0.627 0.000 0.804 136 E CB -0.048 28.927 29.700 -1.209 0.000 0.745 136 E HN 0.664 nan 8.360 nan 0.000 0.458 137 Q N 0.540 120.231 119.800 -0.181 0.000 2.167 137 Q HA -0.060 4.280 4.340 0.000 0.000 0.202 137 Q C 1.882 177.839 176.000 -0.072 0.000 0.970 137 Q CA 1.744 57.480 55.803 -0.112 0.000 0.855 137 Q CB -0.365 28.324 28.738 -0.082 0.000 0.911 137 Q HN 0.260 nan 8.270 nan 0.000 0.438 138 A N 0.466 123.253 122.820 -0.054 0.000 1.877 138 A HA -0.114 4.206 4.320 0.000 0.000 0.216 138 A C 2.340 179.917 177.584 -0.013 0.000 1.186 138 A CA 1.630 53.650 52.037 -0.029 0.000 0.620 138 A CB -1.022 17.968 19.000 -0.017 0.000 0.822 138 A HN 0.279 nan 8.150 nan 0.000 0.443 139 V N 0.826 120.739 119.914 -0.002 0.000 2.287 139 V HA -0.349 3.771 4.120 0.000 0.000 0.248 139 V C 2.251 178.348 176.094 0.004 0.000 1.053 139 V CA 2.430 64.746 62.300 0.026 0.000 1.027 139 V CB -1.133 30.732 31.823 0.069 0.000 0.646 139 V HN 0.659 nan 8.190 nan 0.000 0.447 140 N N -0.493 118.188 118.700 -0.031 0.000 2.120 140 N HA -0.196 4.544 4.740 0.000 0.000 0.188 140 N C 2.104 177.602 175.510 -0.020 0.000 1.024 140 N CA 1.396 54.428 53.050 -0.031 0.000 0.852 140 N CB -0.196 38.256 38.487 -0.059 0.000 1.003 140 N HN 0.400 nan 8.380 nan 0.000 0.424 141 S N 0.750 116.435 115.700 -0.025 0.000 2.359 141 S HA -0.191 4.279 4.470 0.000 0.000 0.222 141 S C 2.047 176.637 174.600 -0.015 0.000 1.038 141 S CA 1.523 59.709 58.200 -0.023 0.000 1.051 141 S CB -0.339 62.845 63.200 -0.028 0.000 0.944 141 S HN 0.424 nan 8.310 nan 0.000 0.433 142 A N 0.205 123.021 122.820 -0.007 0.000 1.902 142 A HA -0.071 4.249 4.320 0.000 0.000 0.217 142 A C 2.391 179.979 177.584 0.006 0.000 1.181 142 A CA 2.317 54.354 52.037 -0.000 0.000 0.623 142 A CB -1.555 17.455 19.000 0.016 0.000 0.818 142 A HN 0.603 nan 8.150 nan 0.000 0.443 143 T N 0.592 115.154 114.554 0.013 0.000 2.708 143 T HA -0.151 4.200 4.350 0.000 0.000 0.266 143 T C 2.290 176.997 174.700 0.011 0.000 1.037 143 T CA 2.067 64.179 62.100 0.020 0.000 1.146 143 T CB -0.426 68.456 68.868 0.023 0.000 0.865 143 T HN 0.799 nan 8.240 nan 0.000 0.435 144 S N 1.790 117.490 115.700 0.000 0.000 2.481 144 S HA -0.036 4.434 4.470 0.000 0.000 0.231 144 S C 1.907 176.504 174.600 -0.005 0.000 0.996 144 S CA 0.246 58.444 58.200 -0.003 0.000 0.942 144 S CB -0.286 62.908 63.200 -0.009 0.000 0.768 144 S HN 0.395 nan 8.310 nan 0.000 0.520 145 R N 1.255 121.749 120.500 -0.010 0.000 2.235 145 R HA 0.183 4.523 4.340 0.000 0.000 0.213 145 R C 1.720 178.017 176.300 -0.006 0.000 1.059 145 R CA 0.811 56.900 56.100 -0.018 0.000 0.997 145 R CB -0.969 29.309 30.300 -0.037 0.000 0.884 145 R HN 0.675 nan 8.270 nan 0.000 0.462 146 G N 0.190 108.997 108.800 0.011 0.000 2.192 146 G HA2 -0.208 3.752 3.960 0.000 0.000 0.193 146 G HA3 -0.208 3.752 3.960 0.000 0.000 0.193 146 G C 0.060 174.992 174.900 0.053 0.000 0.999 146 G CA -0.119 45.002 45.100 0.035 0.000 0.659 146 G HN 0.099 nan 8.290 nan 0.000 0.503 147 V N 1.450 121.385 119.914 0.035 0.000 2.686 147 V HA 0.569 4.690 4.120 0.000 0.000 0.295 147 V C 0.707 176.842 176.094 0.069 0.000 1.055 147 V CA -0.316 62.014 62.300 0.049 0.000 1.050 147 V CB 1.651 33.491 31.823 0.028 0.000 0.984 147 V HN 0.477 nan 8.190 nan 0.000 0.482 148 L N 6.320 127.597 121.223 0.090 0.000 2.257 148 L HA 0.495 4.835 4.340 0.000 0.000 0.290 148 L C -0.281 176.641 176.870 0.087 0.000 1.044 148 L CA 0.323 55.217 54.840 0.090 0.000 0.810 148 L CB 1.262 43.384 42.059 0.105 0.000 1.193 148 L HN 0.427 nan 8.230 nan 0.000 0.425 149 V N 6.409 126.371 119.914 0.081 0.000 2.364 149 V HA 0.426 4.546 4.120 0.000 0.000 0.272 149 V C -0.141 176.004 176.094 0.085 0.000 1.036 149 V CA -0.512 61.838 62.300 0.083 0.000 0.880 149 V CB 1.384 33.256 31.823 0.082 0.000 0.991 149 V HN 0.549 nan 8.190 nan 0.000 0.460 150 V N 4.357 124.323 119.914 0.087 0.000 2.448 150 V HA 0.908 5.028 4.120 0.000 0.000 0.295 150 V C 0.208 176.352 176.094 0.084 0.000 1.025 150 V CA -0.375 61.975 62.300 0.083 0.000 0.859 150 V CB 1.531 33.405 31.823 0.085 0.000 0.988 150 V HN 0.992 nan 8.190 nan 0.000 0.431 151 A N 3.456 126.323 122.820 0.077 0.000 2.498 151 A HA 0.944 5.264 4.320 0.000 0.000 0.298 151 A C -0.193 177.432 177.584 0.069 0.000 1.075 151 A CA -0.364 51.718 52.037 0.075 0.000 0.714 151 A CB 1.671 20.713 19.000 0.069 0.000 1.299 151 A HN 1.393 nan 8.150 nan 0.000 0.407 152 A N 0.806 123.672 122.820 0.078 0.000 2.440 152 A HA 0.493 4.813 4.320 0.000 0.000 0.251 152 A C 1.407 179.023 177.584 0.052 0.000 1.089 152 A CA 0.358 52.445 52.037 0.083 0.000 0.779 152 A CB -0.033 19.032 19.000 0.109 0.000 1.022 152 A HN 2.030 nan 8.150 nan 0.000 0.492 153 S N 2.185 117.916 115.700 0.052 0.000 2.447 153 S HA 0.368 4.838 4.470 0.000 0.000 0.233 153 S C 1.006 175.619 174.600 0.021 0.000 1.006 153 S CA 0.761 58.971 58.200 0.016 0.000 0.957 153 S CB -0.693 62.523 63.200 0.027 0.000 0.773 153 S HN 2.670 nan 8.310 nan 0.000 0.507 154 G N 0.667 109.510 108.800 0.071 0.000 2.576 154 G HA2 -0.020 3.940 3.960 0.000 0.000 0.686 154 G HA3 -0.020 3.940 3.960 0.000 0.000 0.686 154 G C -0.698 174.284 174.900 0.137 0.000 1.242 154 G CA -0.443 44.701 45.100 0.073 0.000 0.819 154 G HN 0.187 nan 8.290 nan 0.000 0.655 155 N N 0.231 119.008 118.700 0.127 0.000 2.275 155 N HA 0.136 4.876 4.740 0.000 0.000 0.236 155 N C 1.901 177.509 175.510 0.163 0.000 1.154 155 N CA 0.561 53.732 53.050 0.203 0.000 0.866 155 N CB 1.092 39.601 38.487 0.036 0.000 1.093 155 N HN 0.832 nan 8.380 nan 0.000 0.515 156 S N -0.712 115.053 115.700 0.108 0.000 2.527 156 S HA 0.135 4.605 4.470 0.000 0.000 0.222 156 S C 1.600 176.256 174.600 0.093 0.000 0.985 156 S CA 0.777 59.023 58.200 0.076 0.000 0.921 156 S CB 0.006 63.225 63.200 0.032 0.000 0.772 156 S HN 0.367 nan 8.310 nan 0.000 0.529 157 G N 0.789 109.664 108.800 0.126 0.000 2.199 157 G HA2 -0.175 3.785 3.960 0.000 0.000 0.254 157 G HA3 -0.175 3.785 3.960 0.000 0.000 0.254 157 G C 0.422 175.379 174.900 0.095 0.000 0.982 157 G CA 0.170 45.348 45.100 0.130 0.000 0.632 157 G HN 1.245 nan 8.290 nan 0.000 0.529 164 S N -0.248 115.186 115.700 -0.444 0.000 2.595 164 S HA 0.844 5.314 4.470 0.000 0.000 0.281 164 S C -0.454 173.996 174.600 -0.250 0.000 1.117 164 S CA -0.882 57.148 58.200 -0.283 0.000 0.873 164 S CB 2.321 65.407 63.200 -0.190 0.000 1.108 164 S HN 1.143 nan 8.310 nan 0.000 0.477 165 I N -0.437 119.989 120.570 -0.241 0.000 2.750 165 I HA 0.759 4.930 4.170 0.000 0.000 0.308 165 I C 0.124 176.054 176.117 -0.312 0.000 1.016 165 I CA -0.824 60.343 61.300 -0.221 0.000 1.098 165 I CB 2.027 39.920 38.000 -0.177 0.000 1.279 165 I HN 0.758 nan 8.210 nan 0.000 0.454 166 S N 2.250 117.815 115.700 -0.227 0.000 2.606 166 S HA 0.347 4.817 4.470 0.000 0.000 0.257 166 S C -0.660 173.684 174.600 -0.426 0.000 1.327 166 S CA -0.255 57.809 58.200 -0.228 0.000 0.984 166 S CB 0.005 63.170 63.200 -0.058 0.000 0.941 166 S HN 0.534 nan 8.310 nan 0.000 0.576 167 Y N 1.249 121.463 120.300 -0.143 0.000 2.334 167 Y HA 0.388 4.938 4.550 0.000 0.000 0.328 167 Y C -1.454 174.399 175.900 -0.079 0.000 1.130 167 Y CA -2.156 55.817 58.100 -0.212 0.000 1.163 167 Y CB 1.186 39.502 38.460 -0.240 0.000 1.207 167 Y HN 0.470 nan 8.280 nan 0.000 0.471 168 P HA 0.070 nan 4.420 nan 0.000 0.257 168 P C 0.763 178.054 177.300 -0.015 0.000 1.281 168 P CA 0.612 63.774 63.100 0.104 0.000 0.826 168 P CB 0.201 32.069 31.700 0.281 0.000 1.237 169 A N 1.334 124.111 122.820 -0.071 0.000 1.986 169 A HA -0.218 4.102 4.320 0.000 0.000 0.220 169 A C 2.379 179.873 177.584 -0.149 0.000 1.171 169 A CA 1.770 53.763 52.037 -0.073 0.000 0.640 169 A CB -1.013 17.945 19.000 -0.070 0.000 0.811 169 A HN 0.080 nan 8.150 nan 0.000 0.451 170 R N -1.338 118.936 120.500 -0.376 0.000 2.276 170 R HA 0.020 4.360 4.340 0.000 0.000 0.203 170 R C -0.478 175.705 176.300 -0.196 0.000 1.017 170 R CA 0.079 55.938 56.100 -0.403 0.000 1.010 170 R CB -0.714 29.110 30.300 -0.793 0.000 0.900 170 R HN 0.436 nan 8.270 nan 0.000 0.469 171 Y N -0.286 120.015 120.300 0.003 0.000 2.411 171 Y HA 0.220 4.770 4.550 0.000 0.000 0.333 171 Y C 1.573 177.490 175.900 0.029 0.000 1.186 171 Y CA -0.539 57.594 58.100 0.056 0.000 1.381 171 Y CB 0.556 39.072 38.460 0.093 0.000 1.273 171 Y HN 0.069 nan 8.280 nan 0.000 0.546 172 A N 2.652 125.602 122.820 0.215 0.000 1.940 172 A HA -0.245 4.075 4.320 0.000 0.000 0.219 172 A C 1.620 179.261 177.584 0.095 0.000 1.176 172 A CA 1.999 54.104 52.037 0.114 0.000 0.631 172 A CB -0.685 18.365 19.000 0.084 0.000 0.814 172 A HN 0.939 nan 8.150 nan 0.000 0.446 173 N N -0.612 118.150 118.700 0.103 0.000 2.383 173 N HA 0.344 5.084 4.740 0.000 0.000 0.192 173 N C -0.025 175.538 175.510 0.089 0.000 1.141 173 N CA 0.073 53.168 53.050 0.075 0.000 0.851 173 N CB 0.129 38.646 38.487 0.050 0.000 0.976 173 N HN 0.480 nan 8.380 nan 0.000 0.465 174 A N 0.694 123.581 122.820 0.112 0.000 2.330 174 A HA 0.438 4.758 4.320 0.000 0.000 0.327 174 A C -0.384 177.245 177.584 0.076 0.000 1.155 174 A CA -0.532 51.566 52.037 0.101 0.000 0.803 174 A CB 0.864 19.939 19.000 0.123 0.000 1.208 174 A HN 0.170 nan 8.150 nan 0.000 0.477 175 M N 3.026 122.668 119.600 0.070 0.000 2.146 175 M HA 0.465 4.945 4.480 0.000 0.000 0.352 175 M C 0.182 176.515 176.300 0.055 0.000 1.343 175 M CA -0.152 55.185 55.300 0.061 0.000 1.115 175 M CB 0.500 33.140 32.600 0.067 0.000 1.657 175 M HN 0.790 nan 8.290 nan 0.000 0.471 176 A N 5.767 128.612 122.820 0.040 0.000 2.276 176 A HA 0.586 4.906 4.320 0.000 0.000 0.300 176 A C -0.789 176.820 177.584 0.042 0.000 1.235 176 A CA -0.583 51.471 52.037 0.029 0.000 0.867 176 A CB 0.350 19.350 19.000 0.000 0.000 1.137 176 A HN 0.666 nan 8.150 nan 0.000 0.527 177 V N 3.017 122.963 119.914 0.054 0.000 2.417 177 V HA 0.669 4.789 4.120 0.000 0.000 0.291 177 V C 0.941 177.078 176.094 0.073 0.000 1.024 177 V CA -0.005 62.335 62.300 0.066 0.000 0.861 177 V CB 1.452 33.324 31.823 0.081 0.000 0.985 177 V HN 1.105 nan 8.190 nan 0.000 0.436 178 G N 2.593 111.435 108.800 0.069 0.000 2.613 178 G HA2 0.783 4.743 3.960 0.000 0.000 0.303 178 G HA3 0.783 4.743 3.960 0.000 0.000 0.303 178 G C -0.697 174.248 174.900 0.075 0.000 1.312 178 G CA -0.302 44.841 45.100 0.071 0.000 1.036 178 G HN 1.081 nan 8.290 nan 0.000 0.513 179 A N -0.359 122.494 122.820 0.055 0.000 2.365 179 A HA 0.845 5.165 4.320 0.000 0.000 0.318 179 A C 0.220 177.806 177.584 0.003 0.000 1.091 179 A CA -0.168 51.902 52.037 0.056 0.000 0.763 179 A CB 1.383 20.469 19.000 0.144 0.000 1.248 179 A HN 1.327 nan 8.150 nan 0.000 0.442 180 T N -0.817 113.771 114.554 0.058 0.000 2.940 180 T HA 0.727 5.077 4.350 0.000 0.000 0.288 180 T C -0.427 174.372 174.700 0.164 0.000 1.045 180 T CA -0.421 61.730 62.100 0.085 0.000 1.018 180 T CB 1.481 70.418 68.868 0.115 0.000 1.151 180 T HN 0.707 nan 8.240 nan 0.000 0.529 181 D N 0.030 120.505 120.400 0.126 0.000 2.564 181 D HA 0.259 4.900 4.640 0.000 0.000 0.273 181 D C 0.944 177.271 176.300 0.044 0.000 1.192 181 D CA -0.775 53.299 54.000 0.124 0.000 1.080 181 D CB 0.279 41.080 40.800 0.002 0.000 1.160 181 D HN 0.482 nan 8.370 nan 0.000 0.607 182 Q N -0.993 118.613 119.800 -0.324 0.000 2.437 182 Q HA 0.087 4.427 4.340 0.000 0.000 0.210 182 Q C 0.651 176.512 176.000 -0.232 0.000 0.972 182 Q CA 0.788 56.229 55.803 -0.604 0.000 0.903 182 Q CB -0.214 28.010 28.738 -0.857 0.000 0.967 182 Q HN 0.342 nan 8.270 nan 0.000 0.486 183 N N 0.556 119.180 118.700 -0.127 0.000 2.336 183 N HA 0.018 4.758 4.740 0.000 0.000 0.189 183 N C -0.432 175.057 175.510 -0.036 0.000 1.113 183 N CA 0.129 53.134 53.050 -0.075 0.000 0.858 183 N CB 0.410 38.859 38.487 -0.065 0.000 0.970 183 N HN 0.154 nan 8.380 nan 0.000 0.471 184 N N 0.770 119.470 118.700 0.001 0.000 2.741 184 N HA -0.163 4.577 4.740 0.000 0.000 0.250 184 N C -0.843 174.670 175.510 0.004 0.000 1.115 184 N CA 0.622 53.681 53.050 0.014 0.000 0.724 184 N CB -1.580 36.891 38.487 -0.026 0.000 1.090 184 N HN 0.359 nan 8.380 nan 0.000 0.558 185 N N 0.632 119.351 118.700 0.032 0.000 2.476 185 N HA 0.174 4.914 4.740 0.000 0.000 0.275 185 N C 0.541 176.126 175.510 0.125 0.000 1.190 185 N CA -0.460 52.642 53.050 0.088 0.000 0.977 185 N CB 0.998 39.504 38.487 0.031 0.000 1.200 185 N HN 0.179 nan 8.380 nan 0.000 0.515 186 R N 0.717 121.319 120.500 0.171 0.000 2.484 186 R HA 0.138 4.478 4.340 0.000 0.000 0.293 186 R C -0.151 176.060 176.300 -0.147 0.000 1.023 186 R CA -0.307 55.766 56.100 -0.045 0.000 1.037 186 R CB 0.163 30.284 30.300 -0.299 0.000 0.951 186 R HN 0.617 nan 8.270 nan 0.000 0.418 187 A N 3.305 125.975 122.820 -0.250 0.000 2.498 187 A HA 0.039 4.359 4.320 0.000 0.000 0.239 187 A C 1.380 178.659 177.584 -0.509 0.000 1.068 187 A CA 0.369 52.127 52.037 -0.464 0.000 0.766 187 A CB 0.385 18.854 19.000 -0.884 0.000 1.003 187 A HN 1.025 nan 8.150 nan 0.000 0.497 188 S N 1.799 117.298 115.700 -0.334 0.000 2.387 188 S HA -0.255 4.215 4.470 0.000 0.000 0.230 188 S C 1.309 175.850 174.600 -0.099 0.000 1.035 188 S CA 1.928 60.037 58.200 -0.152 0.000 1.014 188 S CB -0.870 62.320 63.200 -0.016 0.000 0.836 188 S HN 1.114 nan 8.310 nan 0.000 0.466 189 F N 2.153 122.131 119.950 0.046 0.000 2.661 189 F HA 0.417 4.944 4.527 0.000 0.000 0.298 189 F C 1.071 176.909 175.800 0.064 0.000 1.137 189 F CA -0.238 57.793 58.000 0.051 0.000 1.454 189 F CB -0.963 38.065 39.000 0.046 0.000 1.103 189 F HN 0.142 nan 8.300 nan 0.000 0.577 190 S N 1.485 117.074 115.700 -0.185 0.000 2.488 190 S HA 0.117 4.587 4.470 0.000 0.000 0.278 190 S C 0.060 174.733 174.600 0.121 0.000 1.259 190 S CA -0.536 57.670 58.200 0.010 0.000 1.061 190 S CB 0.146 63.249 63.200 -0.162 0.000 0.910 190 S HN 0.483 nan 8.310 nan 0.000 0.491 191 Q N 2.545 122.422 119.800 0.128 0.000 2.394 191 Q HA 0.391 4.731 4.340 0.000 0.000 0.248 191 Q C -0.555 175.503 176.000 0.097 0.000 0.992 191 Q CA 0.024 55.867 55.803 0.066 0.000 0.888 191 Q CB 0.659 29.388 28.738 -0.016 0.000 1.257 191 Q HN 0.825 nan 8.270 nan 0.000 0.462 192 Y N -1.663 118.592 120.300 -0.075 0.000 2.896 192 Y HA 0.796 5.346 4.550 0.000 0.000 0.317 192 Y C 0.079 175.929 175.900 -0.084 0.000 1.444 192 Y CA -0.372 57.670 58.100 -0.096 0.000 1.084 192 Y CB 0.527 38.900 38.460 -0.144 0.000 1.382 192 Y HN 0.803 nan 8.280 nan 0.000 0.471 193 G N 0.112 108.951 108.800 0.066 0.000 2.428 193 G HA2 0.380 4.340 3.960 0.000 0.000 0.202 193 G HA3 0.380 4.340 3.960 0.000 0.000 0.202 193 G C -0.619 174.266 174.900 -0.025 0.000 1.247 193 G CA -0.201 44.881 45.100 -0.031 0.000 1.020 193 G HN 1.731 nan 8.290 nan 0.000 0.529 194 A N -0.094 122.697 122.820 -0.048 0.000 2.561 194 A HA 0.584 4.904 4.320 0.000 0.000 0.251 194 A C 1.974 179.529 177.584 -0.048 0.000 1.062 194 A CA 2.571 54.587 52.037 -0.035 0.000 0.761 194 A CB -0.683 18.294 19.000 -0.038 0.000 0.986 194 A HN 2.930 nan 8.150 nan 0.000 0.510 195 G N 1.186 109.972 108.800 -0.022 0.000 2.218 195 G HA2 -0.116 3.844 3.960 0.000 0.000 0.216 195 G HA3 -0.116 3.844 3.960 0.000 0.000 0.216 195 G C 0.149 175.042 174.900 -0.012 0.000 0.994 195 G CA 0.048 45.133 45.100 -0.024 0.000 0.637 195 G HN 1.418 nan 8.290 nan 0.000 0.505 196 L N 2.097 123.318 121.223 -0.003 0.000 2.499 196 L HA 0.427 4.767 4.340 0.000 0.000 0.273 196 L C 0.950 177.838 176.870 0.030 0.000 1.195 196 L CA 0.918 55.768 54.840 0.016 0.000 0.882 196 L CB 0.605 42.684 42.059 0.032 0.000 1.133 196 L HN 0.208 nan 8.230 nan 0.000 0.483 197 D N 4.547 124.968 120.400 0.036 0.000 2.394 197 D HA 0.245 4.885 4.640 0.000 0.000 0.226 197 D C 0.277 176.607 176.300 0.050 0.000 0.990 197 D CA 0.735 54.760 54.000 0.042 0.000 0.902 197 D CB 1.002 41.828 40.800 0.043 0.000 1.038 197 D HN 0.462 nan 8.370 nan 0.000 0.499 198 I N 0.028 120.631 120.570 0.056 0.000 3.033 198 I HA 0.141 4.311 4.170 0.000 0.000 0.306 198 I C -1.901 174.257 176.117 0.068 0.000 1.473 198 I CA -0.834 60.503 61.300 0.060 0.000 0.951 198 I CB 2.261 40.291 38.000 0.049 0.000 1.338 198 I HN -0.232 nan 8.210 nan 0.000 0.518 199 V N 1.404 121.360 119.914 0.070 0.000 3.102 199 V HA 1.083 5.203 4.120 0.000 0.000 0.312 199 V C -0.725 175.387 176.094 0.030 0.000 1.135 199 V CA -0.196 62.145 62.300 0.069 0.000 1.022 199 V CB 1.372 33.265 31.823 0.116 0.000 1.056 199 V HN 1.122 nan 8.190 nan 0.000 0.436 200 A N 1.906 124.727 122.820 0.002 0.000 2.610 200 A HA 0.960 5.280 4.320 0.000 0.000 0.291 200 A C -3.325 174.153 177.584 -0.176 0.000 1.086 200 A CA -1.705 50.267 52.037 -0.108 0.000 0.677 200 A CB 1.546 20.490 19.000 -0.093 0.000 1.278 200 A HN 0.702 nan 8.150 nan 0.000 0.414 201 P HA 0.244 nan 4.420 nan 0.000 0.262 201 P C 0.681 177.869 177.300 -0.187 0.000 1.182 201 P CA 1.099 63.957 63.100 -0.403 0.000 0.761 201 P CB 0.656 31.697 31.700 -1.099 0.000 0.795 202 G N 1.826 110.698 108.800 0.119 0.000 4.385 202 G HA2 0.281 4.241 3.960 0.000 0.000 0.283 202 G HA3 0.281 4.241 3.960 0.000 0.000 0.283 202 G C -0.631 174.508 174.900 0.398 0.000 1.020 202 G CA 0.082 45.336 45.100 0.257 0.000 0.790 202 G HN 0.402 nan 8.290 nan 0.000 0.420 203 V N 0.884 121.073 119.914 0.458 0.000 2.487 203 V HA 0.360 4.480 4.120 0.000 0.000 0.298 203 V C 0.020 176.413 176.094 0.497 0.000 1.028 203 V CA -0.823 61.746 62.300 0.449 0.000 0.860 203 V CB 1.044 33.081 31.823 0.358 0.000 0.991 203 V HN 0.588 nan 8.190 nan 0.000 0.427 204 N N 1.975 120.878 118.700 0.339 0.000 2.727 204 N HA -0.136 4.604 4.740 0.000 0.000 0.251 204 N C -0.530 175.236 175.510 0.426 0.000 1.040 204 N CA -0.041 53.202 53.050 0.322 0.000 0.712 204 N CB -0.563 38.083 38.487 0.265 0.000 0.912 204 N HN 0.402 nan 8.380 nan 0.000 0.545 205 V N 1.106 121.212 119.914 0.320 0.000 2.348 205 V HA 0.136 4.256 4.120 0.000 0.000 0.270 205 V C 0.616 176.879 176.094 0.281 0.000 1.037 205 V CA -0.214 62.241 62.300 0.258 0.000 0.872 205 V CB 1.479 33.454 31.823 0.252 0.000 1.002 205 V HN 0.293 nan 8.190 nan 0.000 0.464 206 Q N 3.284 123.195 119.800 0.186 0.000 2.267 206 Q HA 0.576 4.916 4.340 0.000 0.000 0.255 206 Q C -0.199 175.808 176.000 0.013 0.000 0.923 206 Q CA 0.133 56.032 55.803 0.160 0.000 0.925 206 Q CB 1.253 30.062 28.738 0.119 0.000 1.195 206 Q HN 0.829 nan 8.270 nan 0.000 0.417 207 S N 1.184 116.858 115.700 -0.044 0.000 2.757 207 S HA 0.440 4.910 4.470 0.000 0.000 0.285 207 S C -1.258 173.332 174.600 -0.016 0.000 1.196 207 S CA -0.385 57.653 58.200 -0.270 0.000 0.856 207 S CB 1.061 63.700 63.200 -0.935 0.000 1.212 207 S HN 0.747 nan 8.310 nan 0.000 0.516 208 T N 0.635 115.110 114.554 -0.131 0.000 2.918 208 T HA 0.575 4.925 4.350 0.000 0.000 0.302 208 T C -0.993 173.705 174.700 -0.003 0.000 1.045 208 T CA 0.045 61.994 62.100 -0.252 0.000 1.114 208 T CB 0.498 68.973 68.868 -0.654 0.000 0.965 208 T HN 0.473 nan 8.240 nan 0.000 0.540 209 Y N 1.893 122.084 120.300 -0.183 0.000 2.553 209 Y HA 0.482 5.032 4.550 0.000 0.000 0.347 209 Y C -2.590 173.332 175.900 0.036 0.000 1.019 209 Y CA -2.535 55.557 58.100 -0.012 0.000 1.032 209 Y CB 2.221 40.708 38.460 0.046 0.000 1.284 209 Y HN 0.519 nan 8.280 nan 0.000 0.466 210 P HA 0.182 nan 4.420 nan 0.000 0.269 210 P C 0.138 177.440 177.300 0.004 0.000 1.211 210 P CA 2.115 65.167 63.100 -0.080 0.000 0.781 210 P CB 0.507 32.092 31.700 -0.193 0.000 0.877 211 G N 0.546 109.333 108.800 -0.020 0.000 2.141 211 G HA2 -0.248 3.712 3.960 0.000 0.000 0.231 211 G HA3 -0.248 3.712 3.960 0.000 0.000 0.231 211 G C 0.362 175.212 174.900 -0.083 0.000 0.984 211 G CA 0.117 45.202 45.100 -0.024 0.000 0.660 211 G HN 0.572 nan 8.290 nan 0.000 0.525 212 S N -1.327 114.262 115.700 -0.185 0.000 3.682 212 S HA -0.165 4.305 4.470 0.000 0.000 0.354 212 S C 0.553 174.942 174.600 -0.351 0.000 1.034 212 S CA 2.303 60.213 58.200 -0.484 0.000 1.084 212 S CB -1.537 61.470 63.200 -0.321 0.000 0.903 212 S HN 1.885 nan 8.310 nan 0.000 0.470 213 T N -1.070 113.378 114.554 -0.177 0.000 2.626 213 T HA 0.771 5.121 4.350 0.000 0.000 0.279 213 T C -1.835 172.605 174.700 -0.433 0.000 0.983 213 T CA -0.503 61.476 62.100 -0.201 0.000 1.059 213 T CB 0.923 69.813 68.868 0.037 0.000 1.396 213 T HN 0.162 nan 8.240 nan 0.000 0.519 214 Y N -0.185 120.238 120.300 0.206 0.000 2.477 214 Y HA 0.756 5.306 4.550 0.000 0.000 0.347 214 Y C 0.131 176.068 175.900 0.061 0.000 0.981 214 Y CA -0.876 57.312 58.100 0.146 0.000 1.033 214 Y CB 2.233 40.750 38.460 0.096 0.000 1.245 214 Y HN 0.844 nan 8.280 nan 0.000 0.455 215 A N 0.900 123.813 122.820 0.154 0.000 2.556 215 A HA 0.857 5.177 4.320 0.000 0.000 0.294 215 A C -1.230 176.410 177.584 0.093 0.000 1.091 215 A CA -0.865 51.133 52.037 -0.064 0.000 0.704 215 A CB 1.511 20.109 19.000 -0.670 0.000 1.300 215 A HN 0.529 nan 8.150 nan 0.000 0.406 216 S N 0.537 116.248 115.700 0.019 0.000 2.449 216 S HA 0.709 5.179 4.470 0.000 0.000 0.310 216 S C -0.634 173.951 174.600 -0.025 0.000 1.096 216 S CA -0.346 57.911 58.200 0.095 0.000 1.095 216 S CB 0.365 63.625 63.200 0.101 0.000 1.007 216 S HN 0.501 nan 8.310 nan 0.000 0.474 217 L N 3.004 124.206 121.223 -0.036 0.000 2.333 217 L HA 0.641 4.981 4.340 0.000 0.000 0.263 217 L C -0.577 176.294 176.870 0.001 0.000 1.014 217 L CA -1.128 53.631 54.840 -0.135 0.000 0.820 217 L CB 1.746 43.555 42.059 -0.417 0.000 1.352 217 L HN 0.472 nan 8.230 nan 0.000 0.421 218 N N 0.615 119.295 118.700 -0.034 0.000 2.335 218 N HA 0.826 5.566 4.740 0.000 0.000 0.304 218 N C -0.356 175.072 175.510 -0.136 0.000 1.135 218 N CA -0.357 52.693 53.050 0.001 0.000 0.817 218 N CB 2.448 40.919 38.487 -0.026 0.000 1.294 218 N HN 0.841 nan 8.380 nan 0.000 0.497 219 G N -1.131 107.653 108.800 -0.027 0.000 2.350 219 G HA2 -0.004 3.957 3.960 0.000 0.000 0.305 219 G HA3 -0.004 3.957 3.960 0.000 0.000 0.305 219 G C 0.443 175.516 174.900 0.288 0.000 1.479 219 G CA -0.073 44.989 45.100 -0.064 0.000 0.949 219 G HN 0.445 nan 8.290 nan 0.000 0.651 220 T N -1.772 112.981 114.554 0.332 0.000 2.962 220 T HA -0.021 4.329 4.350 0.000 0.000 0.270 220 T C 2.323 177.136 174.700 0.188 0.000 1.088 220 T CA 2.257 64.516 62.100 0.265 0.000 1.127 220 T CB -0.135 68.865 68.868 0.221 0.000 0.883 220 T HN 0.554 nan 8.240 nan 0.000 0.493 221 S N 1.237 117.041 115.700 0.173 0.000 2.419 221 S HA 0.030 4.500 4.470 0.000 0.000 0.233 221 S C 1.718 176.387 174.600 0.115 0.000 1.016 221 S CA 1.197 59.494 58.200 0.161 0.000 0.974 221 S CB -0.396 62.962 63.200 0.262 0.000 0.786 221 S HN 0.384 nan 8.310 nan 0.000 0.492 222 M N 0.474 120.165 119.600 0.152 0.000 2.476 222 M HA 0.290 4.770 4.480 0.000 0.000 0.262 222 M C 2.057 178.515 176.300 0.263 0.000 1.111 222 M CA 0.522 55.935 55.300 0.188 0.000 1.127 222 M CB -0.529 32.205 32.600 0.224 0.000 1.376 222 M HN 0.279 nan 8.290 nan 0.000 0.465 223 A N -0.548 122.411 122.820 0.232 0.000 1.872 223 A HA -0.098 4.222 4.320 0.000 0.000 0.214 223 A C 2.223 179.947 177.584 0.233 0.000 1.187 223 A CA 2.048 54.217 52.037 0.220 0.000 0.614 223 A CB -1.195 17.888 19.000 0.138 0.000 0.826 223 A HN 0.403 nan 8.150 nan 0.000 0.442 224 T N 1.126 115.778 114.554 0.162 0.000 2.653 224 T HA -0.126 4.224 4.350 0.000 0.000 0.268 224 T C -0.260 174.504 174.700 0.107 0.000 1.035 224 T CA 1.966 64.141 62.100 0.124 0.000 1.154 224 T CB -1.279 67.654 68.868 0.108 0.000 0.862 224 T HN 0.512 nan 8.240 nan 0.000 0.441 225 P HA -0.093 nan 4.420 nan 0.000 0.220 225 P C 0.769 178.044 177.300 -0.042 0.000 1.148 225 P CA 1.356 64.452 63.100 -0.006 0.000 0.803 225 P CB -0.199 31.456 31.700 -0.075 0.000 0.782 226 H N -0.438 118.628 119.070 -0.007 0.000 2.352 226 H HA -0.082 4.474 4.556 0.000 0.000 0.299 226 H C 2.017 177.346 175.328 0.002 0.000 1.097 226 H CA 1.432 57.466 56.048 -0.022 0.000 1.311 226 H CB -0.979 28.752 29.762 -0.053 0.000 1.377 226 H HN -0.071 nan 8.280 nan 0.000 0.504 227 V N 0.388 120.388 119.914 0.143 0.000 2.379 227 V HA -0.186 3.934 4.120 0.000 0.000 0.245 227 V C 2.562 178.706 176.094 0.083 0.000 1.044 227 V CA 1.379 63.738 62.300 0.099 0.000 1.036 227 V CB -0.940 30.938 31.823 0.091 0.000 0.664 227 V HN 0.573 nan 8.190 nan 0.000 0.453 228 A N 0.832 123.697 122.820 0.075 0.000 1.883 228 A HA -0.150 4.171 4.320 0.000 0.000 0.217 228 A C 2.429 180.051 177.584 0.063 0.000 1.186 228 A CA 2.163 54.242 52.037 0.071 0.000 0.624 228 A CB -1.337 17.702 19.000 0.064 0.000 0.822 228 A HN 0.522 nan 8.150 nan 0.000 0.444 229 G N -0.607 108.218 108.800 0.042 0.000 2.446 229 G HA2 -0.029 3.931 3.960 0.000 0.000 0.217 229 G HA3 -0.029 3.931 3.960 0.000 0.000 0.217 229 G C 1.748 176.681 174.900 0.055 0.000 1.168 229 G CA 1.568 46.690 45.100 0.037 0.000 0.771 229 G HN 0.880 nan 8.290 nan 0.000 0.551 230 A N 0.946 123.803 122.820 0.062 0.000 1.969 230 A HA 0.341 4.661 4.320 0.000 0.000 0.218 230 A C 2.743 180.368 177.584 0.069 0.000 1.169 230 A CA 2.018 54.092 52.037 0.062 0.000 0.635 230 A CB -0.577 18.458 19.000 0.059 0.000 0.810 230 A HN 0.779 nan 8.150 nan 0.000 0.445 231 A N -0.303 122.564 122.820 0.078 0.000 2.015 231 A HA 0.248 4.568 4.320 0.000 0.000 0.219 231 A C 2.367 179.995 177.584 0.074 0.000 1.163 231 A CA 1.689 53.781 52.037 0.091 0.000 0.646 231 A CB -0.684 18.377 19.000 0.101 0.000 0.806 231 A HN 0.940 nan 8.150 nan 0.000 0.448 232 A N -0.255 122.604 122.820 0.065 0.000 1.968 232 A HA 0.112 4.432 4.320 0.000 0.000 0.217 232 A C 2.082 179.679 177.584 0.022 0.000 1.169 232 A CA 1.117 53.184 52.037 0.051 0.000 0.638 232 A CB -0.449 18.590 19.000 0.065 0.000 0.812 232 A HN 0.457 nan 8.150 nan 0.000 0.446 233 L N -0.528 120.714 121.223 0.032 0.000 2.056 233 L HA -0.141 4.200 4.340 0.000 0.000 0.207 233 L C 2.468 179.325 176.870 -0.021 0.000 1.078 233 L CA 1.051 55.901 54.840 0.018 0.000 0.749 233 L CB -0.683 41.402 42.059 0.043 0.000 0.901 233 L HN 0.221 nan 8.230 nan 0.000 0.433 234 V N 0.179 120.091 119.914 -0.004 0.000 2.407 234 V HA -0.271 3.849 4.120 0.000 0.000 0.248 234 V C 2.527 178.532 176.094 -0.149 0.000 1.055 234 V CA 1.917 64.184 62.300 -0.056 0.000 1.049 234 V CB -0.522 31.346 31.823 0.075 0.000 0.662 234 V HN 0.382 nan 8.190 nan 0.000 0.455 235 K N 0.284 120.636 120.400 -0.080 0.000 2.148 235 K HA -0.170 4.150 4.320 0.000 0.000 0.204 235 K C 2.192 178.694 176.600 -0.163 0.000 1.050 235 K CA 1.396 57.607 56.287 -0.127 0.000 0.942 235 K CB -0.275 32.157 32.500 -0.114 0.000 0.724 235 K HN 0.518 nan 8.250 nan 0.000 0.446 236 Q N 0.392 120.122 119.800 -0.118 0.000 2.079 236 Q HA -0.176 4.164 4.340 0.000 0.000 0.200 236 Q C 1.920 177.836 176.000 -0.140 0.000 0.974 236 Q CA 1.588 57.326 55.803 -0.107 0.000 0.840 236 Q CB -0.058 28.644 28.738 -0.061 0.000 0.898 236 Q HN 0.321 nan 8.270 nan 0.000 0.430 237 K N -0.108 120.188 120.400 -0.173 0.000 2.148 237 K HA -0.062 4.259 4.320 0.000 0.000 0.204 237 K C -0.058 176.349 176.600 -0.322 0.000 1.050 237 K CA 1.042 57.201 56.287 -0.213 0.000 0.942 237 K CB 0.270 32.644 32.500 -0.211 0.000 0.724 237 K HN 0.164 nan 8.250 nan 0.000 0.446 238 N N 1.468 119.895 118.700 -0.456 0.000 2.844 238 N HA 0.130 4.871 4.740 0.000 0.000 0.268 238 N C -2.432 172.856 175.510 -0.368 0.000 1.574 238 N CA -1.119 51.542 53.050 -0.647 0.000 0.838 238 N CB 1.716 39.216 38.487 -1.644 0.000 1.177 238 N HN 0.131 nan 8.380 nan 0.000 0.495 239 P HA -0.108 nan 4.420 nan 0.000 0.222 239 P C 1.263 178.535 177.300 -0.046 0.000 1.147 239 P CA 1.169 64.191 63.100 -0.129 0.000 0.790 239 P CB 0.233 31.873 31.700 -0.099 0.000 0.780 240 S N -3.785 111.922 115.700 0.012 0.000 2.593 240 S HA 0.017 4.487 4.470 0.000 0.000 0.217 240 S C 0.391 175.132 174.600 0.236 0.000 0.966 240 S CA -0.642 57.620 58.200 0.103 0.000 0.914 240 S CB -0.792 62.473 63.200 0.107 0.000 0.776 240 S HN -0.045 nan 8.310 nan 0.000 0.523 241 W N 3.965 125.238 121.300 -0.044 0.000 2.170 241 W HA 0.523 5.184 4.660 0.000 0.000 0.336 241 W C 0.984 177.491 176.519 -0.020 0.000 1.283 241 W CA -1.523 55.802 57.345 -0.034 0.000 1.224 241 W CB 0.500 29.936 29.460 -0.041 0.000 1.132 241 W HN 0.293 nan 8.180 nan 0.000 0.571 242 S N 1.892 117.682 115.700 0.150 0.000 2.614 242 S HA 0.052 4.522 4.470 0.000 0.000 0.265 242 S C 1.221 175.883 174.600 0.104 0.000 1.303 242 S CA -0.152 58.100 58.200 0.087 0.000 1.000 242 S CB 0.820 64.031 63.200 0.018 0.000 0.935 242 S HN 0.509 nan 8.310 nan 0.000 0.551 243 N N 1.628 120.382 118.700 0.090 0.000 2.060 243 N HA -0.181 4.560 4.740 0.000 0.000 0.195 243 N C 1.364 176.918 175.510 0.073 0.000 1.028 243 N CA 1.889 54.993 53.050 0.092 0.000 0.861 243 N CB -1.442 37.091 38.487 0.077 0.000 1.029 243 N HN 0.413 nan 8.380 nan 0.000 0.428 244 V N 0.799 120.734 119.914 0.035 0.000 2.427 244 V HA -0.187 3.933 4.120 0.000 0.000 0.248 244 V C 2.559 178.641 176.094 -0.021 0.000 1.051 244 V CA 1.699 64.005 62.300 0.009 0.000 1.048 244 V CB -0.759 31.055 31.823 -0.014 0.000 0.666 244 V HN 0.340 nan 8.190 nan 0.000 0.456 245 Q N -0.530 119.225 119.800 -0.075 0.000 2.119 245 Q HA -0.134 4.206 4.340 0.000 0.000 0.201 245 Q C 2.222 178.208 176.000 -0.024 0.000 0.972 245 Q CA 1.655 57.322 55.803 -0.227 0.000 0.847 245 Q CB -0.194 28.203 28.738 -0.568 0.000 0.903 245 Q HN 0.586 nan 8.270 nan 0.000 0.433 246 I N 0.238 120.921 120.570 0.189 0.000 2.202 246 I HA -0.279 3.891 4.170 0.000 0.000 0.242 246 I C 2.619 178.869 176.117 0.223 0.000 1.091 246 I CA 1.043 62.542 61.300 0.332 0.000 1.368 246 I CB -0.260 37.908 38.000 0.280 0.000 1.058 246 I HN 0.144 nan 8.210 nan 0.000 0.410 247 R N 1.226 121.807 120.500 0.136 0.000 2.080 247 R HA -0.206 4.134 4.340 0.000 0.000 0.236 247 R C 2.138 178.492 176.300 0.090 0.000 1.137 247 R CA 2.063 58.223 56.100 0.100 0.000 0.943 247 R CB -0.200 30.142 30.300 0.071 0.000 0.846 247 R HN 0.320 nan 8.270 nan 0.000 0.431 248 N N -0.154 118.588 118.700 0.070 0.000 2.166 248 N HA -0.182 4.558 4.740 0.000 0.000 0.186 248 N C 1.640 177.212 175.510 0.103 0.000 1.019 248 N CA 1.393 54.475 53.050 0.054 0.000 0.856 248 N CB -0.529 37.959 38.487 0.002 0.000 0.993 248 N HN 0.401 nan 8.380 nan 0.000 0.426 249 H N 0.738 119.840 119.070 0.053 0.000 2.389 249 H HA 0.147 4.704 4.556 0.000 0.000 0.299 249 H C 2.029 177.427 175.328 0.116 0.000 1.081 249 H CA 1.034 57.155 56.048 0.123 0.000 1.345 249 H CB -0.267 29.689 29.762 0.323 0.000 1.393 249 H HN 0.082 nan 8.280 nan 0.000 0.520 250 L N 0.016 121.291 121.223 0.087 0.000 2.046 250 L HA -0.192 4.148 4.340 0.000 0.000 0.208 250 L C 2.397 179.250 176.870 -0.027 0.000 1.077 250 L CA 1.632 56.474 54.840 0.004 0.000 0.747 250 L CB -0.271 41.824 42.059 0.061 0.000 0.896 250 L HN 0.261 nan 8.230 nan 0.000 0.432 251 K N -0.425 119.978 120.400 0.005 0.000 2.097 251 K HA -0.094 4.226 4.320 0.000 0.000 0.205 251 K C 1.867 178.456 176.600 -0.019 0.000 1.050 251 K CA 1.049 57.338 56.287 0.003 0.000 0.938 251 K CB -0.142 32.371 32.500 0.022 0.000 0.718 251 K HN 0.244 nan 8.250 nan 0.000 0.442 252 N N 0.419 119.102 118.700 -0.029 0.000 2.309 252 N HA -0.099 4.641 4.740 0.000 0.000 0.182 252 N C 1.560 177.026 175.510 -0.074 0.000 1.018 252 N CA 1.636 54.668 53.050 -0.030 0.000 0.876 252 N CB -0.098 38.398 38.487 0.016 0.000 0.972 252 N HN 0.347 nan 8.380 nan 0.000 0.434 253 T N -2.914 111.547 114.554 -0.155 0.000 3.069 253 T HA 0.494 4.844 4.350 0.000 0.000 0.252 253 T C 0.672 175.317 174.700 -0.092 0.000 1.053 253 T CA -0.425 61.581 62.100 -0.158 0.000 0.964 253 T CB 0.198 68.889 68.868 -0.295 0.000 1.005 253 T HN 0.117 nan 8.240 nan 0.000 0.532 254 A N 1.628 124.410 122.820 -0.065 0.000 2.386 254 A HA 0.533 4.853 4.320 0.000 0.000 0.248 254 A C 0.519 178.080 177.584 -0.038 0.000 1.082 254 A CA -0.363 51.650 52.037 -0.041 0.000 0.789 254 A CB -0.045 18.942 19.000 -0.021 0.000 1.025 254 A HN 0.354 nan 8.150 nan 0.000 0.490 255 T N 1.981 116.512 114.554 -0.039 0.000 2.779 255 T HA 0.268 4.618 4.350 0.000 0.000 0.296 255 T C 0.605 175.267 174.700 -0.063 0.000 0.938 255 T CA 0.318 62.390 62.100 -0.047 0.000 1.119 255 T CB 0.409 69.247 68.868 -0.049 0.000 0.891 255 T HN 0.714 nan 8.240 nan 0.000 0.526 256 S N 3.120 118.782 115.700 -0.063 0.000 2.516 256 S HA 0.200 4.670 4.470 0.000 0.000 0.282 256 S C 0.981 175.492 174.600 -0.148 0.000 1.286 256 S CA -0.600 57.553 58.200 -0.079 0.000 1.066 256 S CB -0.078 63.090 63.200 -0.054 0.000 0.884 256 S HN 0.633 nan 8.310 nan 0.000 0.491 257 L N 4.764 125.839 121.223 -0.246 0.000 2.766 257 L HA 0.425 4.765 4.340 0.000 0.000 0.242 257 L C 1.218 177.762 176.870 -0.543 0.000 1.136 257 L CA 0.140 54.678 54.840 -0.505 0.000 0.933 257 L CB -0.369 41.141 42.059 -0.915 0.000 1.241 257 L HN 0.938 nan 8.230 nan 0.000 0.522 258 G N -0.256 108.415 108.800 -0.215 0.000 2.236 258 G HA2 -0.170 3.791 3.960 0.000 0.000 0.231 258 G HA3 -0.170 3.791 3.960 0.000 0.000 0.231 258 G C -0.688 174.294 174.900 0.136 0.000 1.334 258 G CA -0.195 44.888 45.100 -0.028 0.000 1.137 258 G HN -0.095 nan 8.290 nan 0.000 0.482 259 S N 0.445 116.266 115.700 0.201 0.000 2.573 259 S HA 0.315 4.785 4.470 0.000 0.000 0.297 259 S C 2.111 176.813 174.600 0.170 0.000 1.280 259 S CA 1.411 59.699 58.200 0.145 0.000 1.061 259 S CB 0.402 63.651 63.200 0.082 0.000 0.812 259 S HN 1.810 nan 8.310 nan 0.000 0.500 260 T N 2.249 116.863 114.554 0.099 0.000 2.995 260 T HA -0.095 4.255 4.350 0.000 0.000 0.269 260 T C 1.718 176.456 174.700 0.063 0.000 1.091 260 T CA 1.160 63.313 62.100 0.089 0.000 1.128 260 T CB -0.436 68.468 68.868 0.060 0.000 0.891 260 T HN 0.749 nan 8.240 nan 0.000 0.492 261 N N 1.111 119.840 118.700 0.048 0.000 2.166 261 N HA -0.057 4.683 4.740 0.000 0.000 0.186 261 N C 1.715 177.247 175.510 0.038 0.000 1.019 261 N CA 1.158 54.243 53.050 0.058 0.000 0.856 261 N CB -0.130 38.395 38.487 0.063 0.000 0.993 261 N HN 0.454 nan 8.380 nan 0.000 0.426 262 L N -1.251 119.887 121.223 -0.142 0.000 2.298 262 L HA 0.043 4.383 4.340 0.000 0.000 0.209 262 L C 0.878 177.404 176.870 -0.572 0.000 1.084 262 L CA 0.432 54.962 54.840 -0.516 0.000 0.816 262 L CB 0.056 41.564 42.059 -0.919 0.000 0.967 262 L HN 0.123 nan 8.230 nan 0.000 0.460 263 Y N -0.795 119.493 120.300 -0.020 0.000 2.527 263 Y HA 0.444 4.994 4.550 0.000 0.000 0.247 263 Y C 1.489 177.390 175.900 0.002 0.000 1.138 263 Y CA 0.006 58.096 58.100 -0.016 0.000 1.228 263 Y CB 0.232 38.674 38.460 -0.030 0.000 1.252 263 Y HN 0.120 nan 8.280 nan 0.000 0.531 264 G N 0.618 109.492 108.800 0.123 0.000 2.564 264 G HA2 -0.350 3.610 3.960 0.000 0.000 0.273 264 G HA3 -0.350 3.610 3.960 0.000 0.000 0.273 264 G C 1.199 176.155 174.900 0.094 0.000 1.242 264 G CA 0.398 45.551 45.100 0.089 0.000 0.951 264 G HN 0.199 nan 8.290 nan 0.000 0.564 265 S N 1.275 117.013 115.700 0.063 0.000 2.474 265 S HA 0.379 4.849 4.470 0.000 0.000 0.235 265 S C 1.408 176.028 174.600 0.033 0.000 0.997 265 S CA 1.799 60.024 58.200 0.041 0.000 0.949 265 S CB -0.605 62.610 63.200 0.025 0.000 0.766 265 S HN 2.383 nan 8.310 nan 0.000 0.517 266 G N 0.592 109.427 108.800 0.057 0.000 2.306 266 G HA2 -0.028 3.932 3.960 0.000 0.000 0.262 266 G HA3 -0.028 3.932 3.960 0.000 0.000 0.262 266 G C -1.341 173.572 174.900 0.021 0.000 1.263 266 G CA -0.720 44.393 45.100 0.023 0.000 1.088 266 G HN 0.270 nan 8.290 nan 0.000 0.489 267 L N 1.053 122.267 121.223 -0.015 0.000 2.313 267 L HA 0.655 4.995 4.340 0.000 0.000 0.282 267 L C 1.124 177.984 176.870 -0.017 0.000 1.092 267 L CA -0.223 54.608 54.840 -0.014 0.000 0.831 267 L CB 1.077 43.118 42.059 -0.031 0.000 1.159 267 L HN 1.131 nan 8.230 nan 0.000 0.442 268 V N 6.382 126.290 119.914 -0.009 0.000 2.720 268 V HA 0.045 4.165 4.120 0.000 0.000 0.307 268 V C -0.001 176.082 176.094 -0.018 0.000 1.071 268 V CA 0.289 62.585 62.300 -0.006 0.000 1.199 268 V CB 0.431 32.263 31.823 0.014 0.000 0.900 268 V HN 0.984 nan 8.190 nan 0.000 0.494 269 N N 4.930 123.617 118.700 -0.022 0.000 2.617 269 N HA 0.472 5.212 4.740 0.000 0.000 0.263 269 N C 0.360 175.855 175.510 -0.024 0.000 1.074 269 N CA 0.146 53.179 53.050 -0.027 0.000 0.841 269 N CB 1.677 40.144 38.487 -0.034 0.000 1.221 269 N HN 0.702 nan 8.380 nan 0.000 0.529 270 A N 2.394 125.203 122.820 -0.018 0.000 2.014 270 A HA -0.077 4.243 4.320 0.000 0.000 0.218 270 A C 1.783 179.358 177.584 -0.016 0.000 1.163 270 A CA 0.880 52.911 52.037 -0.011 0.000 0.652 270 A CB -0.208 18.784 19.000 -0.015 0.000 0.808 270 A HN 0.706 nan 8.150 nan 0.000 0.449 271 E N 0.664 120.849 120.200 -0.026 0.000 2.015 271 E HA -0.157 4.193 4.350 0.000 0.000 0.191 271 E C 2.218 178.815 176.600 -0.004 0.000 0.991 271 E CA 1.357 57.745 56.400 -0.020 0.000 0.802 271 E CB -0.348 29.338 29.700 -0.024 0.000 0.759 271 E HN 0.435 nan 8.360 nan 0.000 0.447 272 A N 1.217 124.030 122.820 -0.012 0.000 1.933 272 A HA -0.066 4.254 4.320 0.000 0.000 0.218 272 A C 2.349 179.931 177.584 -0.003 0.000 1.175 272 A CA 2.056 54.087 52.037 -0.009 0.000 0.628 272 A CB -0.610 18.372 19.000 -0.030 0.000 0.814 272 A HN 0.368 nan 8.150 nan 0.000 0.444 273 A N -0.579 122.228 122.820 -0.021 0.000 2.119 273 A HA 0.062 4.382 4.320 0.000 0.000 0.217 273 A C 1.954 179.638 177.584 0.166 0.000 1.153 273 A CA 1.880 53.921 52.037 0.007 0.000 0.692 273 A CB -0.752 18.246 19.000 -0.003 0.000 0.799 273 A HN 0.742 nan 8.150 nan 0.000 0.458 274 T N -3.524 111.077 114.554 0.078 0.000 3.129 274 T HA 0.370 4.720 4.350 0.000 0.000 0.267 274 T C 0.715 175.434 174.700 0.031 0.000 1.018 274 T CA -0.485 61.640 62.100 0.041 0.000 0.903 274 T CB -0.020 68.853 68.868 0.009 0.000 1.067 274 T HN 0.286 nan 8.240 nan 0.000 0.549 275 R N 0.000 120.536 120.500 0.060 0.000 2.786 275 R HA 0.000 4.340 4.340 0.000 0.000 0.208 275 R CA 0.000 56.127 56.100 0.045 0.000 0.921 275 R CB 0.000 30.334 30.300 0.056 0.000 0.687 275 R HN 0.000 nan 8.270 nan 0.000 0.535