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 3pns_1_D DATA FIRST_RESID 8 DATA SEQUENCE KTVFHLGVTE ADLNGATLAI IPGDPARVQK IAELXDNPVF LASHREYTVY DATA SEQUENCE RAELDGQSVV VCSTGIGGPS TSIAVEELAQ LGVRTFLRVG TTGAIQPHVN DATA SEQUENCE VGDXIVTTGS VRLDGASLHF APXEFPAVPD FDVATAXKAA AQESGATVHX DATA SEQUENCE GVTASSDTFY PGQERYDTFT GRVVRRFQGS XKEWQDXGVL NFEXESATLL DATA SEQUENCE TXCASSGLKA GCVAGVIINR TQXXXXXHAT LKETEARSIK VVVEAARKXL 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 8 K HA 0.000 nan 4.320 nan 0.000 0.191 8 K C 0.000 176.595 176.600 -0.009 0.000 0.988 8 K CA 0.000 56.284 56.287 -0.005 0.000 0.838 8 K CB 0.000 32.503 32.500 0.005 0.000 1.064 9 T N 1.730 116.268 114.554 -0.026 0.000 2.927 9 T HA 0.491 4.841 4.350 -0.000 0.000 0.281 9 T C 0.263 174.951 174.700 -0.020 0.000 0.998 9 T CA -0.411 61.667 62.100 -0.037 0.000 1.019 9 T CB 1.094 69.915 68.868 -0.079 0.000 1.061 9 T HN 0.618 nan 8.240 nan 0.000 0.518 10 V N 1.160 121.067 119.914 -0.011 0.000 3.032 10 V HA 0.127 4.247 4.120 -0.000 0.000 0.307 10 V C 1.268 177.364 176.094 0.003 0.000 1.097 10 V CA -0.174 62.141 62.300 0.024 0.000 1.191 10 V CB -0.456 31.382 31.823 0.025 0.000 0.964 10 V HN 0.821 nan 8.190 nan 0.000 0.494 11 F N 2.415 122.314 119.950 -0.083 0.000 2.134 11 F HA -0.069 4.458 4.527 -0.000 0.000 0.299 11 F C 1.992 177.604 175.800 -0.313 0.000 1.097 11 F CA 2.590 60.468 58.000 -0.203 0.000 1.264 11 F CB -0.090 38.762 39.000 -0.247 0.000 1.001 11 F HN 0.799 nan 8.300 nan 0.000 0.479 12 H N -1.363 117.675 119.070 -0.054 0.000 2.506 12 H HA 0.228 4.784 4.556 -0.000 0.000 0.289 12 H C 2.022 177.238 175.328 -0.187 0.000 1.009 12 H CA 0.944 56.916 56.048 -0.127 0.000 1.303 12 H CB -0.129 29.629 29.762 -0.007 0.000 1.453 12 H HN 0.160 nan 8.280 nan 0.000 0.526 13 L N -0.368 120.810 121.223 -0.075 0.000 2.313 13 L HA 0.133 4.473 4.340 -0.000 0.000 0.214 13 L C 1.193 178.059 176.870 -0.007 0.000 1.119 13 L CA 0.679 55.491 54.840 -0.048 0.000 0.809 13 L CB -0.294 41.716 42.059 -0.082 0.000 0.933 13 L HN 0.527 nan 8.230 nan 0.000 0.449 14 G N 1.392 110.099 108.800 -0.156 0.000 2.273 14 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.280 14 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.280 14 G C 0.085 174.975 174.900 -0.016 0.000 1.047 14 G CA 0.464 45.462 45.100 -0.169 0.000 0.869 14 G HN 0.342 nan 8.290 nan 0.000 0.502 15 V N -3.585 116.312 119.914 -0.029 0.000 3.141 15 V HA 1.018 5.138 4.120 -0.000 0.000 0.312 15 V C 0.189 176.270 176.094 -0.021 0.000 1.157 15 V CA 0.090 62.376 62.300 -0.023 0.000 1.041 15 V CB 1.950 33.753 31.823 -0.034 0.000 1.071 15 V HN 1.252 nan 8.190 nan 0.000 0.441 16 T N -2.508 112.035 114.554 -0.017 0.000 2.910 16 T HA 0.513 4.863 4.350 -0.000 0.000 0.287 16 T C 0.710 175.404 174.700 -0.009 0.000 1.050 16 T CA 0.285 62.379 62.100 -0.011 0.000 1.011 16 T CB 2.000 70.863 68.868 -0.009 0.000 1.195 16 T HN 0.961 nan 8.240 nan 0.000 0.540 17 E N 0.163 120.360 120.200 -0.005 0.000 2.110 17 E HA -0.096 4.254 4.350 -0.000 0.000 0.193 17 E C 2.278 178.873 176.600 -0.008 0.000 0.988 17 E CA 1.183 57.581 56.400 -0.005 0.000 0.804 17 E CB -0.536 29.164 29.700 -0.000 0.000 0.745 17 E HN 0.745 nan 8.360 nan 0.000 0.458 18 A N 1.413 124.229 122.820 -0.007 0.000 1.940 18 A HA -0.234 4.086 4.320 -0.000 0.000 0.219 18 A C 1.765 179.343 177.584 -0.010 0.000 1.176 18 A CA 1.880 53.913 52.037 -0.007 0.000 0.631 18 A CB -0.549 18.448 19.000 -0.005 0.000 0.814 18 A HN 0.300 nan 8.150 nan 0.000 0.446 19 D N 0.075 120.466 120.400 -0.014 0.000 2.182 19 D HA -0.119 4.521 4.640 -0.000 0.000 0.201 19 D C 1.745 178.031 176.300 -0.024 0.000 0.986 19 D CA 1.040 55.027 54.000 -0.022 0.000 0.847 19 D CB -0.234 40.548 40.800 -0.031 0.000 0.942 19 D HN 0.515 nan 8.370 nan 0.000 0.467 20 L N -0.224 120.987 121.223 -0.020 0.000 2.418 20 L HA 0.012 4.352 4.340 -0.000 0.000 0.218 20 L C 0.531 177.390 176.870 -0.018 0.000 1.125 20 L CA -0.041 54.786 54.840 -0.021 0.000 0.835 20 L CB -0.385 41.660 42.059 -0.023 0.000 0.953 20 L HN -0.034 nan 8.230 nan 0.000 0.454 21 N N 0.969 119.661 118.700 -0.014 0.000 2.740 21 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 21 N C 0.866 176.368 175.510 -0.013 0.000 1.062 21 N CA 0.963 54.006 53.050 -0.011 0.000 0.704 21 N CB -1.072 37.410 38.487 -0.008 0.000 0.968 21 N HN 0.595 nan 8.380 nan 0.000 0.547 22 G N -2.377 106.414 108.800 -0.015 0.000 2.179 22 G HA2 -0.121 3.839 3.960 -0.000 0.000 0.260 22 G HA3 -0.121 3.839 3.960 -0.000 0.000 0.260 22 G C 0.387 175.271 174.900 -0.027 0.000 0.977 22 G CA 0.728 45.817 45.100 -0.018 0.000 0.641 22 G HN 1.493 nan 8.290 nan 0.000 0.533 23 A N 0.535 123.336 122.820 -0.032 0.000 2.567 23 A HA 0.535 4.855 4.320 -0.000 0.000 0.240 23 A C 1.474 179.017 177.584 -0.068 0.000 1.053 23 A CA 1.880 53.888 52.037 -0.049 0.000 0.755 23 A CB 0.123 19.093 19.000 -0.050 0.000 0.978 23 A HN 1.671 nan 8.150 nan 0.000 0.507 24 T N 0.398 114.902 114.554 -0.084 0.000 3.084 24 T HA 0.454 4.804 4.350 -0.000 0.000 0.270 24 T C -0.008 174.581 174.700 -0.184 0.000 1.008 24 T CA -0.002 62.031 62.100 -0.111 0.000 0.900 24 T CB -0.495 68.328 68.868 -0.076 0.000 1.084 24 T HN 0.567 nan 8.240 nan 0.000 0.538 25 L N 1.377 122.489 121.223 -0.185 0.000 2.408 25 L HA 0.868 5.208 4.340 -0.000 0.000 0.268 25 L C -1.441 175.288 176.870 -0.235 0.000 0.986 25 L CA -0.942 53.758 54.840 -0.234 0.000 0.820 25 L CB 1.942 43.918 42.059 -0.139 0.000 1.303 25 L HN 0.203 nan 8.230 nan 0.000 0.411 26 A N 5.349 127.974 122.820 -0.324 0.000 2.365 26 A HA 0.771 5.091 4.320 -0.000 0.000 0.318 26 A C -1.082 176.457 177.584 -0.076 0.000 1.091 26 A CA -0.559 51.371 52.037 -0.178 0.000 0.763 26 A CB 1.209 20.108 19.000 -0.168 0.000 1.248 26 A HN 0.656 nan 8.150 nan 0.000 0.442 27 I N 2.444 123.004 120.570 -0.016 0.000 2.359 27 I HA 0.378 4.548 4.170 -0.000 0.000 0.294 27 I C -0.348 175.800 176.117 0.052 0.000 0.987 27 I CA -0.324 60.986 61.300 0.017 0.000 1.225 27 I CB 1.430 39.431 38.000 0.002 0.000 1.366 27 I HN 0.607 nan 8.210 nan 0.000 0.466 28 I N 5.563 126.178 120.570 0.075 0.000 2.595 28 I HA 0.507 4.677 4.170 -0.000 0.000 0.275 28 I C -2.663 173.491 176.117 0.062 0.000 1.092 28 I CA -1.962 59.393 61.300 0.091 0.000 1.145 28 I CB 0.832 38.916 38.000 0.141 0.000 1.276 28 I HN 0.212 nan 8.210 nan 0.000 0.497 29 P HA 0.186 nan 4.420 nan 0.000 0.275 29 P C 0.802 178.122 177.300 0.034 0.000 1.266 29 P CA 0.030 63.147 63.100 0.028 0.000 0.793 29 P CB 1.317 33.025 31.700 0.013 0.000 1.074 30 G N -0.783 108.028 108.800 0.019 0.000 2.459 30 G HA2 -0.054 3.906 3.960 -0.000 0.000 0.213 30 G HA3 -0.054 3.906 3.960 -0.000 0.000 0.213 30 G C 0.232 175.132 174.900 0.000 0.000 1.155 30 G CA 0.402 45.510 45.100 0.012 0.000 0.811 30 G HN 0.510 nan 8.290 nan 0.000 0.534 31 D N 0.387 120.785 120.400 -0.003 0.000 2.274 31 D HA 0.271 4.911 4.640 -0.000 0.000 0.239 31 D C -1.176 175.124 176.300 0.001 0.000 1.104 31 D CA -2.497 51.497 54.000 -0.011 0.000 0.840 31 D CB 2.248 43.038 40.800 -0.016 0.000 1.100 31 D HN -0.026 nan 8.370 nan 0.000 0.477 32 P HA -0.140 nan 4.420 nan 0.000 0.219 32 P C 0.886 178.205 177.300 0.031 0.000 1.146 32 P CA 0.768 63.888 63.100 0.033 0.000 0.808 32 P CB 0.136 31.856 31.700 0.034 0.000 0.779 33 A N -0.289 122.538 122.820 0.012 0.000 2.216 33 A HA -0.082 4.238 4.320 -0.000 0.000 0.214 33 A C 2.073 179.646 177.584 -0.018 0.000 1.160 33 A CA 0.887 52.927 52.037 0.004 0.000 0.725 33 A CB -0.632 18.367 19.000 -0.002 0.000 0.784 33 A HN 0.043 nan 8.150 nan 0.000 0.472 34 R N -1.254 119.232 120.500 -0.025 0.000 2.365 34 R HA 0.161 4.501 4.340 -0.000 0.000 0.223 34 R C 1.610 177.863 176.300 -0.077 0.000 0.899 34 R CA 0.565 56.639 56.100 -0.044 0.000 1.059 34 R CB -0.423 29.860 30.300 -0.029 0.000 1.086 34 R HN 0.393 nan 8.270 nan 0.000 0.522 35 V N 1.639 121.506 119.914 -0.079 0.000 2.255 35 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 35 V C 2.628 178.506 176.094 -0.360 0.000 1.051 35 V CA 2.028 64.248 62.300 -0.133 0.000 1.018 35 V CB -0.466 31.340 31.823 -0.029 0.000 0.641 35 V HN 0.329 nan 8.190 nan 0.000 0.445 36 Q N -0.093 119.401 119.800 -0.510 0.000 2.096 36 Q HA -0.275 4.065 4.340 -0.000 0.000 0.204 36 Q C 2.341 178.128 176.000 -0.354 0.000 0.982 36 Q CA 1.983 57.342 55.803 -0.740 0.000 0.850 36 Q CB -0.071 28.405 28.738 -0.436 0.000 0.901 36 Q HN 0.621 nan 8.270 nan 0.000 0.422 37 K N 0.012 120.293 120.400 -0.200 0.000 2.057 37 K HA -0.137 4.183 4.320 -0.000 0.000 0.207 37 K C 2.101 178.640 176.600 -0.102 0.000 1.049 37 K CA 1.481 57.698 56.287 -0.116 0.000 0.931 37 K CB -0.142 32.313 32.500 -0.075 0.000 0.714 37 K HN 0.279 nan 8.250 nan 0.000 0.440 38 I N 1.058 121.563 120.570 -0.109 0.000 2.179 38 I HA -0.271 3.899 4.170 -0.000 0.000 0.242 38 I C 2.534 178.605 176.117 -0.075 0.000 1.088 38 I CA 1.131 62.386 61.300 -0.075 0.000 1.357 38 I CB -0.399 37.566 38.000 -0.059 0.000 1.051 38 I HN 0.144 nan 8.210 nan 0.000 0.409 39 A N 0.381 123.129 122.820 -0.120 0.000 1.940 39 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 39 A C 2.119 179.683 177.584 -0.034 0.000 1.176 39 A CA 1.713 53.711 52.037 -0.067 0.000 0.631 39 A CB -0.636 18.316 19.000 -0.080 0.000 0.814 39 A HN 0.485 nan 8.150 nan 0.000 0.446 40 E N -0.864 119.299 120.200 -0.062 0.000 2.478 40 E HA -0.003 4.347 4.350 -0.000 0.000 0.198 40 E C 0.043 176.633 176.600 -0.016 0.000 1.046 40 E CA -0.337 56.049 56.400 -0.024 0.000 0.870 40 E CB -0.114 29.568 29.700 -0.030 0.000 0.818 40 E HN 0.357 nan 8.360 nan 0.000 0.527 44 N N 0.262 118.981 118.700 0.033 0.000 2.705 44 N HA -0.102 4.638 4.740 -0.000 0.000 0.255 44 N C -2.462 173.086 175.510 0.064 0.000 1.008 44 N CA 0.443 53.518 53.050 0.041 0.000 0.742 44 N CB -1.042 37.462 38.487 0.030 0.000 0.906 44 N HN 0.303 nan 8.380 nan 0.000 0.541 45 P HA 0.253 nan 4.420 nan 0.000 0.271 45 P C -0.175 177.238 177.300 0.187 0.000 1.216 45 P CA -0.082 63.112 63.100 0.157 0.000 0.776 45 P CB 1.273 33.072 31.700 0.165 0.000 0.881 46 V N 4.044 124.077 119.914 0.198 0.000 2.668 46 V HA 0.220 4.340 4.120 -0.000 0.000 0.304 46 V C -0.330 175.658 176.094 -0.176 0.000 1.071 46 V CA -0.765 61.574 62.300 0.065 0.000 0.894 46 V CB 1.778 33.616 31.823 0.025 0.000 1.008 46 V HN 0.498 nan 8.190 nan 0.000 0.425 47 F N 4.736 124.331 119.950 -0.592 0.000 2.538 47 F HA 0.355 4.882 4.527 -0.000 0.000 0.371 47 F C 0.732 176.253 175.800 -0.465 0.000 1.087 47 F CA 0.329 57.702 58.000 -1.045 0.000 1.250 47 F CB 0.668 39.236 39.000 -0.719 0.000 1.110 47 F HN 0.460 nan 8.300 nan 0.000 0.570 48 L N 4.767 125.399 121.223 -0.984 0.000 2.433 48 L HA 0.515 4.855 4.340 -0.000 0.000 0.200 48 L C 0.447 176.882 176.870 -0.724 0.000 1.059 48 L CA 0.328 54.826 54.840 -0.570 0.000 0.835 48 L CB -0.261 41.606 42.059 -0.320 0.000 1.076 48 L HN 0.739 nan 8.230 nan 0.000 0.481 49 A N -0.821 121.287 122.820 -1.185 0.000 2.590 49 A HA 0.564 4.884 4.320 -0.000 0.000 0.294 49 A C -1.260 176.035 177.584 -0.482 0.000 1.046 49 A CA -0.281 51.388 52.037 -0.614 0.000 0.684 49 A CB 1.478 20.415 19.000 -0.105 0.000 1.279 49 A HN -0.134 nan 8.150 nan 0.000 0.415 50 S N 0.997 116.565 115.700 -0.219 0.000 2.733 50 S HA 0.708 5.178 4.470 -0.000 0.000 0.294 50 S C -1.592 172.813 174.600 -0.325 0.000 1.149 50 S CA -0.456 57.693 58.200 -0.086 0.000 1.034 50 S CB 0.467 63.765 63.200 0.163 0.000 1.015 50 S HN 0.723 nan 8.310 nan 0.000 0.486 51 H N 3.750 122.898 119.070 0.130 0.000 2.934 51 H HA 0.486 5.042 4.556 -0.000 0.000 0.340 51 H C 0.472 175.883 175.328 0.138 0.000 1.008 51 H CA -0.493 55.629 56.048 0.122 0.000 1.317 51 H CB 1.470 31.304 29.762 0.120 0.000 1.670 51 H HN 0.788 nan 8.280 nan 0.000 0.516 52 R N 0.506 121.106 120.500 0.166 0.000 3.815 52 R HA -0.227 4.113 4.340 -0.000 0.000 0.470 52 R C 1.227 177.485 176.300 -0.071 0.000 0.241 52 R CA 1.804 57.930 56.100 0.043 0.000 1.481 52 R CB -0.690 29.639 30.300 0.048 0.000 0.988 52 R HN 0.775 nan 8.270 nan 0.000 0.570 53 E N 1.523 121.546 120.200 -0.295 0.000 2.512 53 E HA -0.077 4.273 4.350 -0.000 0.000 0.195 53 E C -0.375 176.021 176.600 -0.340 0.000 1.083 53 E CA 0.970 57.167 56.400 -0.338 0.000 0.873 53 E CB 0.031 29.506 29.700 -0.375 0.000 0.897 53 E HN 0.425 nan 8.360 nan 0.000 0.514 54 Y N 1.274 121.620 120.300 0.078 0.000 2.504 54 Y HA 0.328 4.878 4.550 -0.000 0.000 0.339 54 Y C 0.143 176.084 175.900 0.069 0.000 0.974 54 Y CA -0.705 57.441 58.100 0.077 0.000 1.232 54 Y CB 1.442 39.960 38.460 0.097 0.000 1.108 54 Y HN -0.259 nan 8.280 nan 0.000 0.509 55 T N 3.900 118.567 114.554 0.188 0.000 2.794 55 T HA 0.619 4.969 4.350 -0.000 0.000 0.280 55 T C -0.526 174.252 174.700 0.130 0.000 0.987 55 T CA -0.627 61.557 62.100 0.141 0.000 0.993 55 T CB 1.016 69.995 68.868 0.185 0.000 0.939 55 T HN 0.260 nan 8.240 nan 0.000 0.449 56 V N 4.227 124.144 119.914 0.004 0.000 2.531 56 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 56 V C -1.173 174.873 176.094 -0.081 0.000 1.034 56 V CA -0.962 61.334 62.300 -0.006 0.000 0.865 56 V CB 1.038 32.815 31.823 -0.076 0.000 0.995 56 V HN 0.846 nan 8.190 nan 0.000 0.424 57 Y N 2.835 123.068 120.300 -0.112 0.000 2.598 57 Y HA 0.718 5.268 4.550 -0.000 0.000 0.340 57 Y C 0.317 176.186 175.900 -0.052 0.000 1.038 57 Y CA -0.843 57.208 58.100 -0.082 0.000 1.100 57 Y CB 2.272 40.723 38.460 -0.015 0.000 1.281 57 Y HN 0.511 nan 8.280 nan 0.000 0.488 58 R N 1.169 121.729 120.500 0.099 0.000 2.803 58 R HA 0.913 5.253 4.340 -0.000 0.000 0.276 58 R C -1.538 174.817 176.300 0.092 0.000 0.978 58 R CA -0.472 55.665 56.100 0.061 0.000 0.939 58 R CB 1.743 32.049 30.300 0.010 0.000 1.179 58 R HN 0.817 nan 8.270 nan 0.000 0.472 59 A N 2.125 124.979 122.820 0.057 0.000 2.534 59 A HA 0.546 4.866 4.320 -0.000 0.000 0.300 59 A C -1.680 175.918 177.584 0.024 0.000 1.223 59 A CA -0.779 51.289 52.037 0.051 0.000 0.666 59 A CB 1.671 20.702 19.000 0.052 0.000 1.316 59 A HN 0.716 nan 8.150 nan 0.000 0.468 60 E N -0.696 119.515 120.200 0.019 0.000 2.272 60 E HA 0.554 4.904 4.350 -0.000 0.000 0.269 60 E C -1.914 174.688 176.600 0.003 0.000 0.877 60 E CA -0.606 55.799 56.400 0.007 0.000 0.755 60 E CB 2.626 32.330 29.700 0.008 0.000 1.192 60 E HN 0.399 nan 8.360 nan 0.000 0.422 61 L N 3.189 124.410 121.223 -0.003 0.000 2.372 61 L HA 0.378 4.718 4.340 -0.000 0.000 0.274 61 L C -0.995 175.871 176.870 -0.007 0.000 0.988 61 L CA -0.213 54.624 54.840 -0.006 0.000 0.833 61 L CB 1.130 43.183 42.059 -0.011 0.000 1.236 61 L HN 0.484 nan 8.230 nan 0.000 0.410 62 D N 4.513 124.909 120.400 -0.005 0.000 2.701 62 D HA -0.194 4.446 4.640 -0.000 0.000 0.235 62 D C 1.162 177.459 176.300 -0.005 0.000 1.155 62 D CA 1.681 55.678 54.000 -0.005 0.000 0.649 62 D CB -1.075 39.721 40.800 -0.007 0.000 1.050 62 D HN 1.229 nan 8.370 nan 0.000 0.425 63 G N -0.856 107.941 108.800 -0.004 0.000 2.179 63 G HA2 -0.340 3.620 3.960 -0.000 0.000 0.260 63 G HA3 -0.340 3.620 3.960 -0.000 0.000 0.260 63 G C 0.109 175.006 174.900 -0.005 0.000 0.977 63 G CA 0.485 45.583 45.100 -0.003 0.000 0.641 63 G HN 0.510 nan 8.290 nan 0.000 0.533 64 Q N 0.513 120.308 119.800 -0.008 0.000 2.312 64 Q HA 0.598 4.938 4.340 -0.000 0.000 0.263 64 Q C -0.227 175.765 176.000 -0.013 0.000 0.995 64 Q CA -0.516 55.280 55.803 -0.012 0.000 0.853 64 Q CB 1.872 30.600 28.738 -0.016 0.000 1.300 64 Q HN 0.180 nan 8.270 nan 0.000 0.448 65 S N 1.450 117.142 115.700 -0.014 0.000 2.549 65 S HA 0.254 4.724 4.470 -0.000 0.000 0.286 65 S C -0.031 174.554 174.600 -0.024 0.000 1.314 65 S CA -0.493 57.699 58.200 -0.014 0.000 1.062 65 S CB 0.341 63.532 63.200 -0.016 0.000 0.865 65 S HN 0.450 nan 8.310 nan 0.000 0.498 66 V N 1.286 121.188 119.914 -0.019 0.000 2.925 66 V HA 0.784 4.904 4.120 -0.000 0.000 0.311 66 V C -0.569 175.515 176.094 -0.017 0.000 1.104 66 V CA -0.903 61.378 62.300 -0.031 0.000 0.954 66 V CB 1.739 33.545 31.823 -0.028 0.000 1.022 66 V HN 0.473 nan 8.190 nan 0.000 0.427 67 V N 3.379 123.274 119.914 -0.032 0.000 2.532 67 V HA 0.629 4.749 4.120 -0.000 0.000 0.295 67 V C -0.107 175.994 176.094 0.011 0.000 1.041 67 V CA -0.414 61.882 62.300 -0.007 0.000 0.926 67 V CB 1.814 33.623 31.823 -0.022 0.000 0.992 67 V HN 0.826 nan 8.190 nan 0.000 0.457 68 V N 3.480 123.424 119.914 0.049 0.000 2.448 68 V HA 0.545 4.665 4.120 -0.000 0.000 0.295 68 V C -0.366 175.779 176.094 0.084 0.000 1.025 68 V CA -0.465 61.867 62.300 0.053 0.000 0.859 68 V CB 1.538 33.381 31.823 0.034 0.000 0.988 68 V HN 1.003 nan 8.190 nan 0.000 0.431 69 C N 5.008 124.359 119.300 0.087 0.000 2.607 69 C HA 0.659 5.119 4.460 -0.000 0.000 0.350 69 C C 0.511 175.581 174.990 0.133 0.000 1.101 69 C CA -0.367 58.721 59.018 0.116 0.000 1.282 69 C CB 0.808 28.615 27.740 0.111 0.000 1.825 69 C HN 1.071 nan 8.230 nan 0.000 0.460 70 S N 3.515 119.303 115.700 0.147 0.000 2.600 70 S HA 0.455 4.925 4.470 -0.000 0.000 0.265 70 S C 0.890 175.614 174.600 0.207 0.000 1.325 70 S CA 0.442 58.718 58.200 0.128 0.000 1.002 70 S CB 1.212 64.460 63.200 0.080 0.000 0.921 70 S HN 1.167 nan 8.310 nan 0.000 0.554 71 T N -3.114 111.520 114.554 0.135 0.000 2.975 71 T HA 0.543 4.893 4.350 -0.000 0.000 0.261 71 T C 1.072 175.800 174.700 0.045 0.000 0.984 71 T CA 0.414 62.620 62.100 0.176 0.000 0.911 71 T CB -0.672 68.260 68.868 0.108 0.000 1.127 71 T HN 1.961 nan 8.240 nan 0.000 0.514 72 G N 1.672 110.440 108.800 -0.053 0.000 2.796 72 G HA2 -0.116 3.844 3.960 -0.000 0.000 0.226 72 G HA3 -0.116 3.844 3.960 -0.000 0.000 0.226 72 G C -0.599 174.273 174.900 -0.046 0.000 1.381 72 G CA -0.444 44.593 45.100 -0.104 0.000 0.867 72 G HN 0.655 nan 8.290 nan 0.000 0.552 73 I N 2.071 122.611 120.570 -0.050 0.000 2.428 73 I HA 0.546 4.716 4.170 -0.000 0.000 0.289 73 I C 1.123 177.232 176.117 -0.014 0.000 1.019 73 I CA 1.067 62.351 61.300 -0.027 0.000 1.351 73 I CB 0.912 38.891 38.000 -0.035 0.000 1.412 73 I HN 2.071 nan 8.210 nan 0.000 0.513 74 G N 3.801 112.600 108.800 -0.001 0.000 2.730 74 G HA2 -0.109 3.851 3.960 -0.000 0.000 0.686 74 G HA3 -0.109 3.851 3.960 -0.000 0.000 0.686 74 G C 0.612 175.513 174.900 0.002 0.000 1.343 74 G CA -0.441 44.660 45.100 0.002 0.000 0.826 74 G HN 0.987 nan 8.290 nan 0.000 0.582 75 G N 0.316 109.116 108.800 -0.001 0.000 2.469 75 G HA2 0.026 3.986 3.960 -0.000 0.000 0.219 75 G HA3 0.026 3.986 3.960 -0.000 0.000 0.219 75 G C 0.150 175.049 174.900 -0.002 0.000 1.150 75 G CA 2.226 47.324 45.100 -0.003 0.000 0.763 75 G HN 0.714 nan 8.290 nan 0.000 0.561 76 P HA -0.102 nan 4.420 nan 0.000 0.215 76 P C 2.461 179.770 177.300 0.014 0.000 1.157 76 P CA 2.294 65.384 63.100 -0.017 0.000 0.863 76 P CB -0.247 31.435 31.700 -0.030 0.000 0.787 77 S N -1.561 114.156 115.700 0.030 0.000 2.368 77 S HA -0.153 4.317 4.470 -0.000 0.000 0.225 77 S C 1.956 176.647 174.600 0.152 0.000 1.030 77 S CA 2.003 60.259 58.200 0.094 0.000 0.999 77 S CB -2.090 61.121 63.200 0.019 0.000 0.844 77 S HN 0.101 nan 8.310 nan 0.000 0.459 78 T N 2.860 117.458 114.554 0.073 0.000 2.746 78 T HA -0.100 4.250 4.350 -0.000 0.000 0.267 78 T C 2.354 177.043 174.700 -0.019 0.000 1.039 78 T CA 1.739 63.864 62.100 0.041 0.000 1.142 78 T CB -0.712 68.155 68.868 -0.003 0.000 0.866 78 T HN 0.788 nan 8.240 nan 0.000 0.444 79 S N 1.329 117.022 115.700 -0.012 0.000 2.383 79 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 79 S C 2.078 176.666 174.600 -0.019 0.000 1.026 79 S CA 0.729 58.922 58.200 -0.013 0.000 0.981 79 S CB -0.754 62.530 63.200 0.140 0.000 0.818 79 S HN 0.505 nan 8.310 nan 0.000 0.472 80 I N 2.290 122.841 120.570 -0.032 0.000 2.179 80 I HA -0.125 4.045 4.170 -0.000 0.000 0.242 80 I C 3.135 179.150 176.117 -0.169 0.000 1.088 80 I CA 1.173 62.405 61.300 -0.114 0.000 1.357 80 I CB -0.725 37.122 38.000 -0.255 0.000 1.051 80 I HN 0.437 nan 8.210 nan 0.000 0.409 81 A N 0.419 123.130 122.820 -0.181 0.000 1.908 81 A HA -0.161 4.159 4.320 -0.000 0.000 0.218 81 A C 2.431 179.959 177.584 -0.093 0.000 1.181 81 A CA 1.882 53.803 52.037 -0.193 0.000 0.627 81 A CB -1.001 17.978 19.000 -0.035 0.000 0.818 81 A HN 0.246 nan 8.150 nan 0.000 0.445 82 V N 0.187 120.008 119.914 -0.155 0.000 2.343 82 V HA -0.238 3.882 4.120 -0.000 0.000 0.247 82 V C 2.633 178.608 176.094 -0.199 0.000 1.051 82 V CA 2.443 64.538 62.300 -0.342 0.000 1.036 82 V CB -0.725 30.727 31.823 -0.619 0.000 0.654 82 V HN 0.784 nan 8.190 nan 0.000 0.451 83 E N 0.907 121.035 120.200 -0.121 0.000 2.077 83 E HA -0.235 4.115 4.350 -0.000 0.000 0.193 83 E C 2.056 178.665 176.600 0.016 0.000 0.989 83 E CA 1.895 58.277 56.400 -0.031 0.000 0.800 83 E CB -0.305 29.412 29.700 0.027 0.000 0.746 83 E HN 0.678 nan 8.360 nan 0.000 0.452 84 E N 0.024 120.228 120.200 0.006 0.000 2.106 84 E HA -0.116 4.234 4.350 -0.000 0.000 0.192 84 E C 2.272 178.901 176.600 0.049 0.000 0.984 84 E CA 1.065 57.480 56.400 0.025 0.000 0.806 84 E CB -0.146 29.556 29.700 0.003 0.000 0.750 84 E HN 0.315 nan 8.360 nan 0.000 0.458 85 L N 0.654 121.928 121.223 0.085 0.000 2.083 85 L HA -0.160 4.180 4.340 -0.000 0.000 0.209 85 L C 2.603 179.579 176.870 0.177 0.000 1.083 85 L CA 0.901 55.830 54.840 0.149 0.000 0.752 85 L CB -0.458 41.770 42.059 0.280 0.000 0.899 85 L HN 0.142 nan 8.230 nan 0.000 0.433 86 A N -0.408 122.551 122.820 0.233 0.000 1.933 86 A HA -0.258 4.062 4.320 -0.000 0.000 0.218 86 A C 2.196 179.838 177.584 0.097 0.000 1.175 86 A CA 1.539 53.692 52.037 0.194 0.000 0.628 86 A CB -0.467 18.623 19.000 0.150 0.000 0.814 86 A HN 0.483 nan 8.150 nan 0.000 0.444 87 Q N -0.669 119.174 119.800 0.072 0.000 2.226 87 Q HA -0.017 4.323 4.340 -0.000 0.000 0.204 87 Q C 1.313 177.337 176.000 0.039 0.000 0.975 87 Q CA 1.000 56.832 55.803 0.049 0.000 0.866 87 Q CB -0.217 28.547 28.738 0.043 0.000 0.915 87 Q HN 0.672 nan 8.270 nan 0.000 0.440 88 L N -1.284 119.963 121.223 0.040 0.000 2.628 88 L HA 0.240 4.580 4.340 -0.000 0.000 0.229 88 L C 0.970 177.848 176.870 0.014 0.000 1.137 88 L CA 0.366 55.219 54.840 0.022 0.000 0.909 88 L CB 0.333 42.401 42.059 0.016 0.000 1.137 88 L HN 0.378 nan 8.230 nan 0.000 0.470 89 G N -0.198 108.616 108.800 0.022 0.000 2.184 89 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.206 89 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.206 89 G C 0.206 175.095 174.900 -0.019 0.000 0.995 89 G CA -0.233 44.871 45.100 0.006 0.000 0.651 89 G HN 0.045 nan 8.290 nan 0.000 0.511 90 V N 1.788 121.686 119.914 -0.027 0.000 2.572 90 V HA 0.416 4.536 4.120 -0.000 0.000 0.291 90 V C 1.416 177.434 176.094 -0.126 0.000 1.039 90 V CA 0.166 62.367 62.300 -0.165 0.000 1.055 90 V CB 1.370 33.010 31.823 -0.305 0.000 0.969 90 V HN 0.320 nan 8.190 nan 0.000 0.482 91 R N 1.794 122.176 120.500 -0.196 0.000 2.419 91 R HA 0.228 4.568 4.340 -0.000 0.000 0.235 91 R C 0.099 176.357 176.300 -0.070 0.000 0.899 91 R CA 0.149 56.225 56.100 -0.041 0.000 1.048 91 R CB 0.950 31.241 30.300 -0.015 0.000 1.182 91 R HN 0.666 nan 8.270 nan 0.000 0.544 92 T N 1.017 115.368 114.554 -0.338 0.000 2.881 92 T HA 0.578 4.928 4.350 -0.000 0.000 0.290 92 T C -1.110 173.306 174.700 -0.473 0.000 1.000 92 T CA -0.297 61.677 62.100 -0.210 0.000 0.978 92 T CB 1.360 70.154 68.868 -0.123 0.000 0.997 92 T HN -0.160 nan 8.240 nan 0.000 0.443 93 F N 2.903 122.843 119.950 -0.015 0.000 2.496 93 F HA 0.538 5.065 4.527 -0.000 0.000 0.341 93 F C -0.758 175.033 175.800 -0.016 0.000 1.134 93 F CA -1.021 56.968 58.000 -0.017 0.000 0.968 93 F CB 1.202 40.186 39.000 -0.026 0.000 1.205 93 F HN 0.230 nan 8.300 nan 0.000 0.436 94 L N 4.039 125.319 121.223 0.095 0.000 2.276 94 L HA 0.497 4.837 4.340 -0.000 0.000 0.286 94 L C 0.044 176.951 176.870 0.062 0.000 1.024 94 L CA -0.540 54.334 54.840 0.056 0.000 0.826 94 L CB 1.142 43.208 42.059 0.012 0.000 1.211 94 L HN 0.432 nan 8.230 nan 0.000 0.422 95 R N 2.743 123.277 120.500 0.057 0.000 2.308 95 R HA 0.686 5.026 4.340 -0.000 0.000 0.305 95 R C -1.152 175.162 176.300 0.023 0.000 1.053 95 R CA -0.250 55.876 56.100 0.044 0.000 0.957 95 R CB 1.296 31.616 30.300 0.034 0.000 1.022 95 R HN 0.408 nan 8.270 nan 0.000 0.461 96 V N 4.293 124.219 119.914 0.019 0.000 2.735 96 V HA 0.973 5.093 4.120 -0.000 0.000 0.310 96 V C -0.447 175.652 176.094 0.008 0.000 1.061 96 V CA 0.242 62.547 62.300 0.009 0.000 0.913 96 V CB 1.688 33.513 31.823 0.003 0.000 1.005 96 V HN 0.973 nan 8.190 nan 0.000 0.428 97 G N 3.275 112.078 108.800 0.004 0.000 2.619 97 G HA2 0.698 4.658 3.960 -0.000 0.000 0.305 97 G HA3 0.698 4.658 3.960 -0.000 0.000 0.305 97 G C -0.685 174.217 174.900 0.003 0.000 1.330 97 G CA 0.114 45.217 45.100 0.005 0.000 0.789 97 G HN 1.157 nan 8.290 nan 0.000 0.487 98 T N -2.798 111.759 114.554 0.005 0.000 2.930 98 T HA 0.825 5.175 4.350 -0.000 0.000 0.290 98 T C -0.363 174.345 174.700 0.014 0.000 1.052 98 T CA -0.437 61.666 62.100 0.004 0.000 1.017 98 T CB 2.121 70.988 68.868 -0.001 0.000 1.137 98 T HN 1.226 nan 8.240 nan 0.000 0.511 99 T N -1.142 113.419 114.554 0.012 0.000 2.769 99 T HA 0.656 5.006 4.350 -0.000 0.000 0.306 99 T C -1.170 173.539 174.700 0.014 0.000 1.400 99 T CA -0.351 61.761 62.100 0.020 0.000 1.007 99 T CB 1.310 70.183 68.868 0.008 0.000 1.392 99 T HN 1.236 nan 8.240 nan 0.000 0.500 100 G N 1.201 110.015 108.800 0.024 0.000 2.502 100 G HA2 0.681 4.641 3.960 -0.000 0.000 0.311 100 G HA3 0.681 4.641 3.960 -0.000 0.000 0.311 100 G C -0.039 174.862 174.900 0.001 0.000 1.270 100 G CA -0.067 45.042 45.100 0.016 0.000 0.948 100 G HN 0.968 nan 8.290 nan 0.000 0.487 101 A N 2.063 124.859 122.820 -0.041 0.000 2.366 101 A HA 0.568 4.888 4.320 -0.000 0.000 0.249 101 A C 1.120 178.661 177.584 -0.072 0.000 1.084 101 A CA -0.244 51.736 52.037 -0.095 0.000 0.794 101 A CB 0.242 19.150 19.000 -0.153 0.000 1.034 101 A HN 1.329 nan 8.150 nan 0.000 0.491 102 I N -2.726 117.775 120.570 -0.114 0.000 4.240 102 I HA 0.251 4.421 4.170 -0.000 0.000 0.331 102 I C -0.252 175.816 176.117 -0.081 0.000 1.381 102 I CA -0.324 60.934 61.300 -0.071 0.000 1.136 102 I CB 0.228 38.175 38.000 -0.088 0.000 1.137 102 I HN 0.299 nan 8.210 nan 0.000 0.411 103 Q N 2.183 121.890 119.800 -0.155 0.000 2.271 103 Q HA 0.380 4.720 4.340 -0.000 0.000 0.258 103 Q C -1.917 173.980 176.000 -0.172 0.000 0.936 103 Q CA -1.985 53.721 55.803 -0.162 0.000 0.909 103 Q CB 1.868 30.423 28.738 -0.307 0.000 1.253 103 Q HN -0.006 nan 8.270 nan 0.000 0.440 104 P HA -0.171 nan 4.420 nan 0.000 0.219 104 P C 0.883 178.182 177.300 -0.001 0.000 1.146 104 P CA 1.397 64.494 63.100 -0.005 0.000 0.808 104 P CB 0.099 31.828 31.700 0.048 0.000 0.779 105 H N -2.039 117.013 119.070 -0.030 0.000 2.555 105 H HA 0.110 4.665 4.556 -0.000 0.000 0.269 105 H C -0.050 175.263 175.328 -0.024 0.000 0.988 105 H CA 0.245 56.287 56.048 -0.010 0.000 1.178 105 H CB -0.615 29.153 29.762 0.010 0.000 1.373 105 H HN -0.073 nan 8.280 nan 0.000 0.588 106 V N 3.627 123.265 119.914 -0.460 0.000 2.364 106 V HA 0.106 4.226 4.120 -0.000 0.000 0.272 106 V C -0.084 175.928 176.094 -0.136 0.000 1.036 106 V CA -0.784 61.275 62.300 -0.402 0.000 0.880 106 V CB 1.058 32.495 31.823 -0.643 0.000 0.991 106 V HN 0.363 nan 8.190 nan 0.000 0.460 107 N N 2.926 121.621 118.700 -0.008 0.000 2.489 107 N HA 0.431 5.171 4.740 -0.000 0.000 0.284 107 N C -0.289 175.221 175.510 -0.001 0.000 1.158 107 N CA -0.559 52.495 53.050 0.005 0.000 0.965 107 N CB 2.021 40.529 38.487 0.035 0.000 1.195 107 N HN 0.338 nan 8.380 nan 0.000 0.506 108 V N 0.876 120.779 119.914 -0.019 0.000 2.694 108 V HA 0.181 4.301 4.120 -0.000 0.000 0.306 108 V C 1.512 177.589 176.094 -0.029 0.000 1.054 108 V CA 1.571 63.847 62.300 -0.040 0.000 1.161 108 V CB 0.186 31.958 31.823 -0.085 0.000 0.916 108 V HN 1.049 nan 8.190 nan 0.000 0.490 109 G N 3.614 112.397 108.800 -0.028 0.000 2.195 109 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.246 109 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.246 109 G C 0.047 174.949 174.900 0.004 0.000 0.984 109 G CA 0.161 45.250 45.100 -0.018 0.000 0.633 109 G HN 0.676 nan 8.290 nan 0.000 0.525 113 V N 4.170 124.095 119.914 0.019 0.000 2.357 113 V HA 0.368 4.487 4.120 -0.000 0.000 0.284 113 V C 0.249 176.338 176.094 -0.008 0.000 1.018 113 V CA -0.496 61.800 62.300 -0.006 0.000 0.841 113 V CB 1.783 33.591 31.823 -0.024 0.000 0.991 113 V HN 0.736 nan 8.190 nan 0.000 0.437 114 T N 3.322 117.868 114.554 -0.014 0.000 2.834 114 T HA 0.127 4.477 4.350 -0.000 0.000 0.298 114 T C 1.280 175.972 174.700 -0.014 0.000 0.966 114 T CA 0.432 62.522 62.100 -0.017 0.000 1.141 114 T CB 0.801 69.656 68.868 -0.021 0.000 0.905 114 T HN 0.970 nan 8.240 nan 0.000 0.535 115 T N -0.003 114.546 114.554 -0.008 0.000 3.060 115 T HA 0.479 4.829 4.350 -0.000 0.000 0.249 115 T C 0.821 175.526 174.700 0.008 0.000 1.079 115 T CA 0.050 62.153 62.100 0.006 0.000 1.013 115 T CB 0.267 69.145 68.868 0.018 0.000 0.975 115 T HN 0.863 nan 8.240 nan 0.000 0.518 116 G N -0.322 108.472 108.800 -0.010 0.000 2.377 116 G HA2 0.467 4.427 3.960 -0.000 0.000 0.297 116 G HA3 0.467 4.427 3.960 -0.000 0.000 0.297 116 G C -1.620 173.255 174.900 -0.041 0.000 1.547 116 G CA -0.776 44.314 45.100 -0.016 0.000 0.833 116 G HN 0.161 nan 8.290 nan 0.000 0.583 117 S N -0.667 115.007 115.700 -0.043 0.000 2.500 117 S HA 0.600 5.070 4.470 -0.000 0.000 0.301 117 S C 0.209 174.748 174.600 -0.101 0.000 1.092 117 S CA -0.600 57.555 58.200 -0.075 0.000 1.030 117 S CB 1.865 65.037 63.200 -0.047 0.000 1.031 117 S HN 0.857 nan 8.310 nan 0.000 0.483 118 V N 3.883 123.679 119.914 -0.196 0.000 2.485 118 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 118 V C 0.634 176.647 176.094 -0.135 0.000 1.022 118 V CA 0.152 62.298 62.300 -0.257 0.000 1.067 118 V CB -0.348 31.100 31.823 -0.624 0.000 0.967 118 V HN 0.697 nan 8.190 nan 0.000 0.479 119 R N 5.528 126.001 120.500 -0.046 0.000 2.891 119 R HA 0.326 4.666 4.340 -0.000 0.000 0.248 119 R C -0.010 176.330 176.300 0.067 0.000 1.439 119 R CA -0.126 55.987 56.100 0.022 0.000 1.288 119 R CB 0.030 30.365 30.300 0.058 0.000 1.212 119 R HN 0.672 nan 8.270 nan 0.000 0.605 120 L N 2.159 123.431 121.223 0.082 0.000 2.912 120 L HA 0.138 4.478 4.340 -0.000 0.000 0.240 120 L C 0.261 177.227 176.870 0.160 0.000 1.262 120 L CA -0.294 54.665 54.840 0.198 0.000 1.058 120 L CB -0.622 41.610 42.059 0.288 0.000 1.383 120 L HN 0.527 nan 8.230 nan 0.000 0.512 121 D N -1.369 119.096 120.400 0.108 0.000 2.621 121 D HA 0.342 4.982 4.640 -0.000 0.000 0.255 121 D C 0.753 177.104 176.300 0.085 0.000 1.122 121 D CA -0.267 53.781 54.000 0.079 0.000 1.096 121 D CB 1.694 42.523 40.800 0.049 0.000 1.282 121 D HN -0.077 nan 8.370 nan 0.000 0.619 122 G N -1.234 107.597 108.800 0.052 0.000 2.768 122 G HA2 0.250 4.210 3.960 -0.000 0.000 0.201 122 G HA3 0.250 4.210 3.960 -0.000 0.000 0.201 122 G C 1.286 176.190 174.900 0.007 0.000 1.089 122 G CA 0.587 45.717 45.100 0.051 0.000 0.787 122 G HN 0.616 nan 8.290 nan 0.000 0.547 123 A N 1.731 124.509 122.820 -0.070 0.000 2.015 123 A HA 0.025 4.345 4.320 -0.000 0.000 0.219 123 A C 2.641 180.307 177.584 0.135 0.000 1.163 123 A CA 2.325 54.273 52.037 -0.148 0.000 0.646 123 A CB -0.618 18.345 19.000 -0.062 0.000 0.806 123 A HN 0.731 nan 8.150 nan 0.000 0.448 124 S N 0.289 116.087 115.700 0.163 0.000 2.383 124 S HA -0.124 4.346 4.470 -0.000 0.000 0.229 124 S C 1.683 176.428 174.600 0.241 0.000 1.030 124 S CA 1.487 59.824 58.200 0.227 0.000 1.002 124 S CB -0.747 62.532 63.200 0.131 0.000 0.829 124 S HN 0.456 nan 8.310 nan 0.000 0.467 125 L N 0.783 122.124 121.223 0.198 0.000 2.456 125 L HA 0.032 4.372 4.340 -0.000 0.000 0.224 125 L C 2.219 179.167 176.870 0.130 0.000 1.148 125 L CA 0.924 55.862 54.840 0.163 0.000 0.825 125 L CB -0.666 41.486 42.059 0.155 0.000 0.937 125 L HN 0.498 nan 8.230 nan 0.000 0.450 126 H N -1.812 117.187 119.070 -0.119 0.000 2.547 126 H HA 0.038 4.594 4.556 -0.000 0.000 0.266 126 H C 1.180 176.102 175.328 -0.677 0.000 0.988 126 H CA 0.541 56.354 56.048 -0.393 0.000 1.147 126 H CB 0.449 29.911 29.762 -0.500 0.000 1.365 126 H HN 0.358 nan 8.280 nan 0.000 0.589 127 F N -0.431 119.535 119.950 0.026 0.000 2.699 127 F HA 0.428 4.955 4.527 -0.000 0.000 0.295 127 F C 0.815 176.526 175.800 -0.149 0.000 1.052 127 F CA -0.050 57.908 58.000 -0.070 0.000 1.239 127 F CB 1.023 39.966 39.000 -0.096 0.000 1.018 127 F HN -0.044 nan 8.300 nan 0.000 0.627 128 A N 0.441 123.280 122.820 0.032 0.000 2.574 128 A HA 0.655 4.975 4.320 -0.000 0.000 0.297 128 A C -2.675 174.924 177.584 0.025 0.000 1.062 128 A CA -1.386 50.599 52.037 -0.085 0.000 0.686 128 A CB 0.603 19.361 19.000 -0.403 0.000 1.285 128 A HN -0.163 nan 8.150 nan 0.000 0.403 132 F N 4.702 124.671 119.950 0.031 0.000 2.529 132 F HA 0.310 4.837 4.527 -0.000 0.000 0.365 132 F C -2.021 173.795 175.800 0.026 0.000 1.102 132 F CA -1.787 56.231 58.000 0.030 0.000 1.271 132 F CB 0.688 39.712 39.000 0.040 0.000 1.120 132 F HN -0.201 nan 8.300 nan 0.000 0.579 133 P HA 0.232 nan 4.420 nan 0.000 0.285 133 P C -1.524 175.830 177.300 0.089 0.000 1.259 133 P CA -0.527 62.529 63.100 -0.074 0.000 0.794 133 P CB 1.395 32.980 31.700 -0.192 0.000 0.940 134 A N 3.892 126.773 122.820 0.101 0.000 2.805 134 A HA 0.453 4.773 4.320 -0.000 0.000 0.301 134 A C 0.440 178.056 177.584 0.052 0.000 1.557 134 A CA -0.333 51.767 52.037 0.104 0.000 1.254 134 A CB -1.009 18.029 19.000 0.064 0.000 1.114 134 A HN 0.446 nan 8.150 nan 0.000 0.553 135 V N 0.242 120.195 119.914 0.064 0.000 2.769 135 V HA 0.780 4.900 4.120 -0.000 0.000 0.312 135 V C -2.613 173.517 176.094 0.059 0.000 1.061 135 V CA -2.432 59.892 62.300 0.041 0.000 0.931 135 V CB 1.862 33.696 31.823 0.019 0.000 1.010 135 V HN 0.554 nan 8.190 nan 0.000 0.433 136 P HA 0.138 nan 4.420 nan 0.000 0.274 136 P C -0.541 176.806 177.300 0.078 0.000 1.246 136 P CA -0.040 63.090 63.100 0.049 0.000 0.795 136 P CB 0.785 32.498 31.700 0.022 0.000 1.006 137 D N 0.718 121.164 120.400 0.077 0.000 2.414 137 D HA -0.056 4.584 4.640 -0.000 0.000 0.242 137 D C 0.527 176.895 176.300 0.115 0.000 1.129 137 D CA -0.244 53.819 54.000 0.105 0.000 0.885 137 D CB 0.439 41.291 40.800 0.087 0.000 1.198 137 D HN 0.186 nan 8.370 nan 0.000 0.437 138 F N 3.169 123.127 119.950 0.013 0.000 2.146 138 F HA -0.165 4.362 4.527 -0.000 0.000 0.298 138 F C 1.843 177.647 175.800 0.007 0.000 1.096 138 F CA 1.273 59.277 58.000 0.007 0.000 1.275 138 F CB 0.131 39.133 39.000 0.004 0.000 1.008 138 F HN 0.395 nan 8.300 nan 0.000 0.480 139 D N -0.104 120.356 120.400 0.099 0.000 2.123 139 D HA -0.170 4.470 4.640 -0.000 0.000 0.196 139 D C 2.529 178.789 176.300 -0.066 0.000 0.992 139 D CA 1.600 55.606 54.000 0.010 0.000 0.833 139 D CB -0.628 40.205 40.800 0.054 0.000 0.954 139 D HN 0.221 nan 8.370 nan 0.000 0.455 140 V N 1.416 121.305 119.914 -0.041 0.000 2.358 140 V HA -0.206 3.914 4.120 -0.000 0.000 0.246 140 V C 2.554 178.593 176.094 -0.092 0.000 1.047 140 V CA 1.741 64.013 62.300 -0.046 0.000 1.035 140 V CB -0.772 31.047 31.823 -0.007 0.000 0.658 140 V HN 0.180 nan 8.190 nan 0.000 0.452 141 A N -0.317 122.417 122.820 -0.143 0.000 1.902 141 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 141 A C 2.399 179.844 177.584 -0.232 0.000 1.181 141 A CA 2.458 54.388 52.037 -0.178 0.000 0.623 141 A CB -0.943 17.929 19.000 -0.213 0.000 0.818 141 A HN 0.495 nan 8.150 nan 0.000 0.443 142 T N 0.527 114.872 114.554 -0.347 0.000 2.746 142 T HA 0.172 4.522 4.350 -0.000 0.000 0.267 142 T C 1.375 175.982 174.700 -0.154 0.000 1.039 142 T CA 0.913 62.832 62.100 -0.301 0.000 1.142 142 T CB -0.569 68.087 68.868 -0.354 0.000 0.866 142 T HN 0.667 nan 8.240 nan 0.000 0.444 146 A N 1.673 124.459 122.820 -0.058 0.000 1.873 146 A HA 0.071 4.391 4.320 -0.000 0.000 0.215 146 A C 2.257 179.818 177.584 -0.037 0.000 1.186 146 A CA 2.149 54.160 52.037 -0.045 0.000 0.616 146 A CB -0.801 18.174 19.000 -0.042 0.000 0.823 146 A HN 0.464 nan 8.150 nan 0.000 0.442 147 A N -0.148 122.649 122.820 -0.037 0.000 1.908 147 A HA 0.100 4.420 4.320 -0.000 0.000 0.218 147 A C 2.482 180.049 177.584 -0.030 0.000 1.181 147 A CA 2.292 54.310 52.037 -0.030 0.000 0.627 147 A CB -0.977 18.006 19.000 -0.029 0.000 0.818 147 A HN 1.078 nan 8.150 nan 0.000 0.445 148 A N -0.945 121.855 122.820 -0.034 0.000 1.930 148 A HA -0.164 4.156 4.320 -0.000 0.000 0.217 148 A C 2.115 179.677 177.584 -0.036 0.000 1.175 148 A CA 1.517 53.534 52.037 -0.033 0.000 0.627 148 A CB -0.499 18.480 19.000 -0.035 0.000 0.815 148 A HN 0.650 nan 8.150 nan 0.000 0.443 149 Q N -0.457 119.319 119.800 -0.040 0.000 2.119 149 Q HA -0.179 4.160 4.340 -0.000 0.000 0.201 149 Q C 1.742 177.723 176.000 -0.031 0.000 0.972 149 Q CA 1.558 57.337 55.803 -0.040 0.000 0.847 149 Q CB -0.171 28.542 28.738 -0.040 0.000 0.903 149 Q HN 0.767 nan 8.270 nan 0.000 0.433 150 E N 0.381 120.565 120.200 -0.027 0.000 2.338 150 E HA -0.114 4.236 4.350 -0.000 0.000 0.197 150 E C 1.937 178.525 176.600 -0.020 0.000 1.007 150 E CA 0.994 57.381 56.400 -0.022 0.000 0.849 150 E CB 0.057 29.745 29.700 -0.020 0.000 0.774 150 E HN 0.274 nan 8.360 nan 0.000 0.506 151 S N -0.598 115.089 115.700 -0.022 0.000 2.515 151 S HA 0.045 4.515 4.470 -0.000 0.000 0.231 151 S C 1.754 176.343 174.600 -0.018 0.000 0.987 151 S CA 0.557 58.746 58.200 -0.019 0.000 0.936 151 S CB 0.130 63.318 63.200 -0.020 0.000 0.766 151 S HN 0.371 nan 8.310 nan 0.000 0.528 152 G N 0.552 109.339 108.800 -0.021 0.000 2.176 152 G HA2 -0.103 3.857 3.960 -0.000 0.000 0.253 152 G HA3 -0.103 3.857 3.960 -0.000 0.000 0.253 152 G C 0.252 175.138 174.900 -0.023 0.000 0.979 152 G CA 0.035 45.122 45.100 -0.020 0.000 0.641 152 G HN 1.291 nan 8.290 nan 0.000 0.530 153 A N 0.302 123.106 122.820 -0.027 0.000 2.322 153 A HA 0.753 5.073 4.320 -0.000 0.000 0.269 153 A C 0.948 178.502 177.584 -0.051 0.000 1.094 153 A CA 1.028 53.047 52.037 -0.030 0.000 0.807 153 A CB 0.402 19.387 19.000 -0.025 0.000 1.047 153 A HN 1.821 nan 8.150 nan 0.000 0.487 154 T N 0.020 114.539 114.554 -0.059 0.000 2.851 154 T HA 0.467 4.817 4.350 -0.000 0.000 0.298 154 T C -0.313 174.264 174.700 -0.204 0.000 0.977 154 T CA -0.389 61.637 62.100 -0.123 0.000 1.126 154 T CB -0.012 68.792 68.868 -0.107 0.000 0.916 154 T HN 0.550 nan 8.240 nan 0.000 0.529 155 V N 6.250 126.007 119.914 -0.262 0.000 2.459 155 V HA 0.452 4.572 4.120 -0.000 0.000 0.295 155 V C 0.178 176.047 176.094 -0.375 0.000 1.029 155 V CA -0.889 61.273 62.300 -0.230 0.000 0.874 155 V CB 1.284 33.038 31.823 -0.115 0.000 0.985 155 V HN 0.953 nan 8.190 nan 0.000 0.438 159 V N 0.555 120.448 119.914 -0.035 0.000 2.649 159 V HA 0.587 4.707 4.120 -0.000 0.000 0.292 159 V C 0.393 176.419 176.094 -0.114 0.000 1.055 159 V CA -0.012 62.247 62.300 -0.069 0.000 1.023 159 V CB 1.349 33.127 31.823 -0.075 0.000 0.992 159 V HN 0.769 nan 8.190 nan 0.000 0.480 160 T N 3.592 118.068 114.554 -0.130 0.000 2.856 160 T HA 0.651 5.001 4.350 -0.000 0.000 0.283 160 T C -0.065 174.495 174.700 -0.233 0.000 1.008 160 T CA -0.294 61.708 62.100 -0.163 0.000 0.997 160 T CB 1.640 70.450 68.868 -0.097 0.000 0.992 160 T HN 0.907 nan 8.240 nan 0.000 0.454 161 A N 2.165 124.790 122.820 -0.325 0.000 2.276 161 A HA 0.622 4.942 4.320 -0.000 0.000 0.300 161 A C 0.328 177.876 177.584 -0.058 0.000 1.235 161 A CA -0.478 51.347 52.037 -0.354 0.000 0.867 161 A CB 0.403 19.005 19.000 -0.663 0.000 1.137 161 A HN 0.632 nan 8.150 nan 0.000 0.527 162 S N 2.106 117.773 115.700 -0.055 0.000 2.520 162 S HA 0.535 5.005 4.470 -0.000 0.000 0.324 162 S C -0.205 174.411 174.600 0.027 0.000 1.069 162 S CA -0.328 57.874 58.200 0.003 0.000 1.121 162 S CB 0.378 63.568 63.200 -0.018 0.000 0.971 162 S HN 0.964 nan 8.310 nan 0.000 0.463 163 S N 3.318 119.032 115.700 0.024 0.000 2.472 163 S HA 0.361 4.831 4.470 -0.000 0.000 0.303 163 S C 0.440 175.019 174.600 -0.036 0.000 1.099 163 S CA -0.640 57.546 58.200 -0.023 0.000 1.077 163 S CB 1.208 64.323 63.200 -0.141 0.000 1.031 163 S HN 0.709 nan 8.310 nan 0.000 0.487 164 D N 2.215 122.603 120.400 -0.020 0.000 2.378 164 D HA 0.067 4.707 4.640 -0.000 0.000 0.222 164 D C 0.859 177.143 176.300 -0.027 0.000 0.980 164 D CA 0.939 54.934 54.000 -0.008 0.000 0.907 164 D CB 0.126 40.941 40.800 0.024 0.000 0.899 164 D HN 0.735 nan 8.370 nan 0.000 0.527 165 T N -4.080 110.419 114.554 -0.092 0.000 2.916 165 T HA 0.323 4.673 4.350 -0.000 0.000 0.292 165 T C 0.502 175.141 174.700 -0.101 0.000 1.064 165 T CA -0.889 61.174 62.100 -0.062 0.000 1.011 165 T CB 1.266 70.086 68.868 -0.080 0.000 1.152 165 T HN -0.119 nan 8.240 nan 0.000 0.510 166 F N -0.509 119.323 119.950 -0.197 0.000 2.446 166 F HA 0.236 4.763 4.527 -0.000 0.000 0.292 166 F C 1.111 176.599 175.800 -0.520 0.000 1.096 166 F CA 0.550 58.325 58.000 -0.375 0.000 1.438 166 F CB 0.060 38.794 39.000 -0.442 0.000 1.107 166 F HN 0.663 nan 8.300 nan 0.000 0.546 167 Y N 0.755 121.005 120.300 -0.083 0.000 2.296 167 Y HA 0.142 4.692 4.550 -0.000 0.000 0.271 167 Y C -0.560 175.154 175.900 -0.311 0.000 1.102 167 Y CA 0.497 58.500 58.100 -0.161 0.000 1.147 167 Y CB -1.874 36.581 38.460 -0.008 0.000 1.070 167 Y HN -0.200 nan 8.280 nan 0.000 0.495 168 P HA -0.049 nan 4.420 nan 0.000 0.219 168 P C 1.415 178.413 177.300 -0.504 0.000 1.150 168 P CA 2.013 64.963 63.100 -0.250 0.000 0.814 168 P CB -0.147 31.479 31.700 -0.124 0.000 0.787 169 G N -0.027 108.362 108.800 -0.685 0.000 2.598 169 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.215 169 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.215 169 G C 1.288 175.694 174.900 -0.824 0.000 1.131 169 G CA 0.223 44.617 45.100 -1.176 0.000 0.785 169 G HN 0.363 nan 8.290 nan 0.000 0.539 170 Q N -0.556 118.757 119.800 -0.813 0.000 2.172 170 Q HA 0.204 4.544 4.340 -0.000 0.000 0.217 170 Q C 0.021 175.612 176.000 -0.682 0.000 0.832 170 Q CA -0.286 54.773 55.803 -1.240 0.000 1.010 170 Q CB 0.516 28.412 28.738 -1.403 0.000 1.133 170 Q HN 0.587 nan 8.270 nan 0.000 0.489 171 E N 1.950 121.893 120.200 -0.429 0.000 2.269 171 E HA -0.226 4.124 4.350 -0.000 0.000 0.223 171 E C -0.874 175.519 176.600 -0.345 0.000 1.244 171 E CA 0.058 56.271 56.400 -0.311 0.000 0.713 171 E CB -0.181 29.484 29.700 -0.057 0.000 1.178 171 E HN 0.297 nan 8.360 nan 0.000 0.370 172 R N 0.314 120.604 120.500 -0.349 0.000 2.298 172 R HA 0.106 4.446 4.340 -0.000 0.000 0.310 172 R C 0.259 176.400 176.300 -0.266 0.000 1.068 172 R CA 0.037 56.028 56.100 -0.183 0.000 0.957 172 R CB 0.372 30.652 30.300 -0.034 0.000 1.003 172 R HN 0.269 nan 8.270 nan 0.000 0.454 173 Y N 0.232 120.562 120.300 0.049 0.000 2.481 173 Y HA -0.027 4.523 4.550 -0.000 0.000 0.258 173 Y C 0.885 176.814 175.900 0.048 0.000 1.103 173 Y CA -0.208 57.917 58.100 0.041 0.000 1.287 173 Y CB 0.459 38.933 38.460 0.024 0.000 1.108 173 Y HN 0.524 nan 8.280 nan 0.000 0.529 174 D N 1.638 122.154 120.400 0.194 0.000 2.745 174 D HA 0.007 4.647 4.640 -0.000 0.000 0.229 174 D C 0.210 176.581 176.300 0.118 0.000 1.088 174 D CA 0.348 54.438 54.000 0.150 0.000 1.054 174 D CB -0.594 40.297 40.800 0.152 0.000 1.132 174 D HN 0.246 nan 8.370 nan 0.000 0.464 175 T N -3.904 110.692 114.554 0.070 0.000 2.831 175 T HA 0.321 4.671 4.350 -0.000 0.000 0.287 175 T C 0.757 175.479 174.700 0.037 0.000 1.070 175 T CA -1.062 61.035 62.100 -0.003 0.000 1.010 175 T CB 0.838 69.683 68.868 -0.038 0.000 1.264 175 T HN 0.041 nan 8.240 nan 0.000 0.532 176 F N 1.465 121.350 119.950 -0.108 0.000 2.126 176 F HA -0.114 4.413 4.527 -0.000 0.000 0.299 176 F C 2.379 178.161 175.800 -0.031 0.000 1.096 176 F CA 2.277 60.236 58.000 -0.067 0.000 1.255 176 F CB -0.351 38.598 39.000 -0.084 0.000 0.997 176 F HN 0.785 nan 8.300 nan 0.000 0.479 177 T N -3.252 111.115 114.554 -0.312 0.000 3.037 177 T HA 0.291 4.641 4.350 -0.000 0.000 0.252 177 T C 1.725 176.330 174.700 -0.158 0.000 1.073 177 T CA 0.546 62.415 62.100 -0.385 0.000 1.091 177 T CB -0.166 68.573 68.868 -0.215 0.000 0.935 177 T HN 0.699 nan 8.240 nan 0.000 0.488 178 G N 1.811 110.585 108.800 -0.044 0.000 2.153 178 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.252 178 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.252 178 G C 0.074 175.072 174.900 0.163 0.000 0.994 178 G CA 0.166 45.309 45.100 0.072 0.000 0.698 178 G HN 0.703 nan 8.290 nan 0.000 0.521 179 R N -1.140 119.411 120.500 0.087 0.000 2.732 179 R HA 0.702 5.042 4.340 -0.000 0.000 0.278 179 R C -0.676 175.655 176.300 0.051 0.000 0.976 179 R CA -0.801 55.370 56.100 0.119 0.000 0.963 179 R CB 2.418 32.751 30.300 0.056 0.000 1.150 179 R HN 0.082 nan 8.270 nan 0.000 0.478 180 V N 2.417 122.378 119.914 0.079 0.000 2.588 180 V HA 0.189 4.309 4.120 -0.000 0.000 0.304 180 V C -0.067 176.087 176.094 0.100 0.000 1.042 180 V CA -0.861 61.436 62.300 -0.004 0.000 0.877 180 V CB 2.068 33.774 31.823 -0.195 0.000 0.996 180 V HN 0.532 nan 8.190 nan 0.000 0.425 181 V N 5.835 125.824 119.914 0.124 0.000 2.872 181 V HA 0.093 4.213 4.120 -0.000 0.000 0.307 181 V C 1.822 177.983 176.094 0.112 0.000 1.072 181 V CA 0.660 63.033 62.300 0.123 0.000 1.148 181 V CB 0.926 32.838 31.823 0.149 0.000 0.954 181 V HN 0.961 nan 8.190 nan 0.000 0.490 182 R N 3.547 124.084 120.500 0.061 0.000 2.134 182 R HA -0.251 4.089 4.340 -0.000 0.000 0.248 182 R C 2.312 178.594 176.300 -0.031 0.000 1.143 182 R CA 2.655 58.770 56.100 0.024 0.000 0.957 182 R CB -0.384 29.919 30.300 0.005 0.000 0.867 182 R HN 0.850 nan 8.270 nan 0.000 0.441 183 R N -0.699 119.741 120.500 -0.100 0.000 2.117 183 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 183 R C 1.297 177.319 176.300 -0.463 0.000 1.143 183 R CA 2.050 57.960 56.100 -0.316 0.000 0.968 183 R CB -0.194 29.820 30.300 -0.477 0.000 0.863 183 R HN 0.319 nan 8.270 nan 0.000 0.444 184 F N 0.362 120.330 119.950 0.029 0.000 2.695 184 F HA 0.221 4.748 4.527 -0.000 0.000 0.303 184 F C 0.372 176.173 175.800 0.001 0.000 1.091 184 F CA -0.485 57.529 58.000 0.022 0.000 1.300 184 F CB 0.431 39.443 39.000 0.019 0.000 1.071 184 F HN -0.087 nan 8.300 nan 0.000 0.578 185 Q N 0.536 120.414 119.800 0.131 0.000 2.274 185 Q HA 0.274 4.614 4.340 -0.000 0.000 0.280 185 Q C 1.317 177.352 176.000 0.059 0.000 1.047 185 Q CA 0.861 56.744 55.803 0.133 0.000 0.907 185 Q CB 0.569 29.375 28.738 0.112 0.000 1.171 185 Q HN 0.521 nan 8.270 nan 0.000 0.381 186 G N 1.903 110.752 108.800 0.081 0.000 2.189 186 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.267 186 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.267 186 G C 0.375 175.217 174.900 -0.095 0.000 0.975 186 G CA 0.412 45.513 45.100 0.002 0.000 0.644 186 G HN 0.745 nan 8.290 nan 0.000 0.537 190 E N 0.163 120.234 120.200 -0.214 0.000 2.038 190 E HA -0.173 4.176 4.350 -0.000 0.000 0.195 190 E C 1.270 177.798 176.600 -0.120 0.000 1.000 190 E CA 2.207 58.435 56.400 -0.286 0.000 0.803 190 E CB -0.251 29.092 29.700 -0.595 0.000 0.750 190 E HN 0.491 nan 8.360 nan 0.000 0.448 191 W N 0.695 122.002 121.300 0.012 0.000 2.358 191 W HA -0.151 4.509 4.660 -0.000 0.000 0.303 191 W C 2.648 179.127 176.519 -0.066 0.000 1.208 191 W CA 0.358 57.675 57.345 -0.047 0.000 1.274 191 W CB -0.190 29.194 29.460 -0.128 0.000 1.138 191 W HN 0.203 nan 8.180 nan 0.000 0.515 192 Q N 0.409 120.294 119.800 0.141 0.000 2.061 192 Q HA -0.150 4.190 4.340 -0.000 0.000 0.204 192 Q C 0.658 176.696 176.000 0.063 0.000 0.984 192 Q CA 1.056 56.901 55.803 0.069 0.000 0.846 192 Q CB -0.353 28.412 28.738 0.045 0.000 0.902 192 Q HN 0.145 nan 8.270 nan 0.000 0.421 196 V N 2.053 121.976 119.914 0.016 0.000 2.673 196 V HA 0.125 4.245 4.120 -0.000 0.000 0.303 196 V C 1.777 177.803 176.094 -0.113 0.000 1.046 196 V CA 0.375 62.635 62.300 -0.068 0.000 1.126 196 V CB 1.331 33.086 31.823 -0.113 0.000 0.934 196 V HN 0.287 nan 8.190 nan 0.000 0.487 197 L N 3.752 124.889 121.223 -0.143 0.000 2.127 197 L HA 0.155 4.495 4.340 -0.000 0.000 0.203 197 L C 0.882 177.625 176.870 -0.212 0.000 1.080 197 L CA 1.051 55.786 54.840 -0.175 0.000 0.768 197 L CB -0.127 41.840 42.059 -0.154 0.000 0.924 197 L HN 0.993 nan 8.230 nan 0.000 0.444 198 N N -2.805 115.753 118.700 -0.238 0.000 2.927 198 N HA 0.377 5.117 4.740 -0.000 0.000 0.248 198 N C -1.393 173.945 175.510 -0.286 0.000 1.443 198 N CA -0.773 52.149 53.050 -0.214 0.000 0.870 198 N CB 1.176 39.595 38.487 -0.112 0.000 1.444 198 N HN -0.290 nan 8.380 nan 0.000 0.519 199 F N -0.023 119.873 119.950 -0.091 0.000 2.480 199 F HA 0.573 5.100 4.527 -0.000 0.000 0.329 199 F C -0.087 175.655 175.800 -0.097 0.000 1.091 199 F CA -0.058 57.875 58.000 -0.112 0.000 0.972 199 F CB 1.803 40.719 39.000 -0.141 0.000 1.150 199 F HN 0.825 nan 8.300 nan 0.000 0.467 203 S N 0.651 116.346 115.700 -0.008 0.000 2.406 203 S HA 0.018 4.488 4.470 -0.000 0.000 0.228 203 S C 2.174 176.764 174.600 -0.016 0.000 1.020 203 S CA 0.890 59.081 58.200 -0.015 0.000 0.965 203 S CB -0.109 63.083 63.200 -0.014 0.000 0.798 203 S HN 0.275 nan 8.310 nan 0.000 0.488 204 A N 1.937 124.751 122.820 -0.009 0.000 1.883 204 A HA -0.058 4.262 4.320 -0.000 0.000 0.217 204 A C 2.448 180.034 177.584 0.004 0.000 1.186 204 A CA 2.250 54.290 52.037 0.004 0.000 0.624 204 A CB -1.773 17.235 19.000 0.014 0.000 0.822 204 A HN 0.567 nan 8.150 nan 0.000 0.444 205 T N 0.016 114.566 114.554 -0.005 0.000 2.674 205 T HA -0.144 4.206 4.350 -0.000 0.000 0.265 205 T C 1.875 176.504 174.700 -0.118 0.000 1.039 205 T CA 1.559 63.644 62.100 -0.025 0.000 1.150 205 T CB -0.465 68.396 68.868 -0.012 0.000 0.864 205 T HN 0.330 nan 8.240 nan 0.000 0.427 206 L N 1.058 122.215 121.223 -0.110 0.000 1.989 206 L HA -0.049 4.291 4.340 -0.000 0.000 0.211 206 L C 2.244 179.028 176.870 -0.144 0.000 1.071 206 L CA 1.725 56.471 54.840 -0.157 0.000 0.749 206 L CB -0.740 41.261 42.059 -0.095 0.000 0.890 206 L HN 0.259 nan 8.230 nan 0.000 0.431 207 L N -1.078 120.105 121.223 -0.066 0.000 2.046 207 L HA -0.126 4.214 4.340 -0.000 0.000 0.208 207 L C 1.300 178.166 176.870 -0.007 0.000 1.077 207 L CA 0.900 55.727 54.840 -0.021 0.000 0.747 207 L CB -1.162 40.906 42.059 0.014 0.000 0.896 207 L HN 0.295 nan 8.230 nan 0.000 0.432 211 A N 1.422 124.253 122.820 0.019 0.000 2.024 211 A HA -0.116 4.204 4.320 -0.000 0.000 0.220 211 A C 1.908 179.569 177.584 0.130 0.000 1.164 211 A CA 2.614 54.744 52.037 0.154 0.000 0.643 211 A CB -0.536 18.670 19.000 0.344 0.000 0.806 211 A HN 1.104 nan 8.150 nan 0.000 0.451 212 S N -2.401 113.242 115.700 -0.095 0.000 2.556 212 S HA 0.232 4.702 4.470 -0.000 0.000 0.216 212 S C 0.981 175.522 174.600 -0.098 0.000 0.970 212 S CA 0.593 58.647 58.200 -0.244 0.000 0.912 212 S CB 0.288 63.133 63.200 -0.592 0.000 0.790 212 S HN 0.261 nan 8.310 nan 0.000 0.504 213 S N 0.428 116.093 115.700 -0.059 0.000 2.666 213 S HA 0.524 4.994 4.470 -0.000 0.000 0.239 213 S C 1.089 175.695 174.600 0.009 0.000 1.031 213 S CA 0.016 58.199 58.200 -0.027 0.000 1.015 213 S CB 0.686 63.845 63.200 -0.067 0.000 0.981 213 S HN 0.977 nan 8.310 nan 0.000 0.547 214 G N 2.044 110.861 108.800 0.029 0.000 2.176 214 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.252 214 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.252 214 G C -0.193 174.744 174.900 0.062 0.000 1.024 214 G CA 0.069 45.197 45.100 0.048 0.000 0.755 214 G HN 0.458 nan 8.290 nan 0.000 0.507 215 L N -0.672 120.589 121.223 0.064 0.000 2.325 215 L HA 0.567 4.907 4.340 -0.000 0.000 0.278 215 L C 0.625 177.569 176.870 0.124 0.000 1.023 215 L CA -1.001 53.914 54.840 0.124 0.000 0.811 215 L CB 1.554 43.702 42.059 0.149 0.000 1.249 215 L HN -0.023 nan 8.230 nan 0.000 0.431 216 K N 2.038 122.526 120.400 0.146 0.000 2.227 216 K HA 0.742 5.062 4.320 -0.000 0.000 0.280 216 K C -0.605 176.089 176.600 0.156 0.000 1.041 216 K CA -0.240 56.117 56.287 0.117 0.000 0.905 216 K CB 1.657 34.201 32.500 0.075 0.000 1.068 216 K HN 0.716 nan 8.250 nan 0.000 0.470 217 A N 1.709 124.597 122.820 0.114 0.000 2.594 217 A HA 0.900 5.220 4.320 -0.000 0.000 0.291 217 A C -0.929 176.693 177.584 0.062 0.000 1.105 217 A CA -0.530 51.575 52.037 0.114 0.000 0.694 217 A CB 2.127 21.182 19.000 0.090 0.000 1.291 217 A HN 0.737 nan 8.150 nan 0.000 0.410 218 G N -1.398 107.433 108.800 0.052 0.000 2.547 218 G HA2 0.546 4.506 3.960 -0.000 0.000 0.291 218 G HA3 0.546 4.506 3.960 -0.000 0.000 0.291 218 G C -1.570 173.341 174.900 0.019 0.000 1.471 218 G CA -0.148 44.965 45.100 0.022 0.000 0.798 218 G HN 1.314 nan 8.290 nan 0.000 0.504 219 C N 0.158 119.460 119.300 0.004 0.000 2.481 219 C HA 0.803 5.263 4.460 -0.000 0.000 0.324 219 C C -0.074 174.913 174.990 -0.005 0.000 1.170 219 C CA -0.647 58.373 59.018 0.003 0.000 1.361 219 C CB 0.611 28.351 27.740 -0.001 0.000 1.977 219 C HN 0.765 nan 8.230 nan 0.000 0.459 220 V N 3.113 123.025 119.914 -0.003 0.000 2.735 220 V HA 0.969 5.089 4.120 -0.000 0.000 0.310 220 V C -0.432 175.661 176.094 -0.002 0.000 1.061 220 V CA 0.076 62.372 62.300 -0.006 0.000 0.913 220 V CB 1.930 33.747 31.823 -0.011 0.000 1.005 220 V HN 1.199 nan 8.190 nan 0.000 0.428 221 A N 3.901 126.720 122.820 -0.000 0.000 2.515 221 A HA 0.894 5.213 4.320 -0.000 0.000 0.298 221 A C -0.212 177.373 177.584 0.002 0.000 1.059 221 A CA -0.145 51.893 52.037 0.001 0.000 0.698 221 A CB 1.830 20.831 19.000 0.001 0.000 1.289 221 A HN 1.508 nan 8.150 nan 0.000 0.404 222 G N 0.139 108.939 108.800 -0.001 0.000 2.356 222 G HA2 0.523 4.483 3.960 -0.000 0.000 0.298 222 G HA3 0.523 4.483 3.960 -0.000 0.000 0.298 222 G C -0.530 174.367 174.900 -0.006 0.000 1.145 222 G CA -0.327 44.771 45.100 -0.003 0.000 0.850 222 G HN 0.869 nan 8.290 nan 0.000 0.487 223 V N 3.566 123.477 119.914 -0.006 0.000 2.455 223 V HA 0.149 4.269 4.120 -0.000 0.000 0.273 223 V C 1.234 177.309 176.094 -0.031 0.000 1.045 223 V CA -0.037 62.252 62.300 -0.017 0.000 0.976 223 V CB 0.844 32.654 31.823 -0.022 0.000 0.993 223 V HN 0.766 nan 8.190 nan 0.000 0.475 224 I N 2.744 123.295 120.570 -0.032 0.000 4.181 224 I HA 0.546 4.716 4.170 -0.000 0.000 0.331 224 I C 0.428 176.511 176.117 -0.056 0.000 1.312 224 I CA 0.559 61.827 61.300 -0.054 0.000 1.146 224 I CB 0.627 38.606 38.000 -0.036 0.000 1.074 224 I HN 0.450 nan 8.210 nan 0.000 0.402 225 I N 0.931 121.486 120.570 -0.025 0.000 2.918 225 I HA 0.396 4.566 4.170 -0.000 0.000 0.301 225 I C -1.881 174.233 176.117 -0.005 0.000 1.312 225 I CA -0.638 60.660 61.300 -0.005 0.000 1.007 225 I CB 2.446 40.461 38.000 0.025 0.000 1.281 225 I HN 0.007 nan 8.210 nan 0.000 0.440 226 N N 4.548 123.250 118.700 0.003 0.000 2.399 226 N HA 0.309 5.049 4.740 -0.000 0.000 0.280 226 N C 0.208 175.727 175.510 0.014 0.000 1.008 226 N CA -0.427 52.620 53.050 -0.005 0.000 0.894 226 N CB 2.085 40.561 38.487 -0.018 0.000 1.273 226 N HN 0.592 nan 8.380 nan 0.000 0.486 227 R N 1.417 121.928 120.500 0.018 0.000 2.285 227 R HA -0.014 4.326 4.340 -0.000 0.000 0.213 227 R C 1.396 177.719 176.300 0.038 0.000 1.068 227 R CA 1.738 57.860 56.100 0.038 0.000 1.004 227 R CB -0.151 30.189 30.300 0.066 0.000 0.873 227 R HN 0.673 nan 8.270 nan 0.000 0.467 228 T N -3.871 110.697 114.554 0.023 0.000 3.054 228 T HA 0.258 4.608 4.350 -0.000 0.000 0.255 228 T C 0.451 175.166 174.700 0.025 0.000 1.035 228 T CA -0.362 61.753 62.100 0.025 0.000 0.941 228 T CB 0.237 69.114 68.868 0.015 0.000 1.026 228 T HN 0.101 nan 8.240 nan 0.000 0.533 236 A N 1.768 124.668 122.820 0.133 0.000 2.195 236 A HA 0.004 4.324 4.320 -0.000 0.000 0.210 236 A C 1.927 179.529 177.584 0.030 0.000 1.165 236 A CA 0.938 53.013 52.037 0.063 0.000 0.806 236 A CB -0.038 18.989 19.000 0.046 0.000 0.847 236 A HN 0.577 nan 8.150 nan 0.000 0.482 237 T N 0.946 115.513 114.554 0.021 0.000 2.881 237 T HA -0.095 4.255 4.350 -0.000 0.000 0.270 237 T C 1.707 176.361 174.700 -0.076 0.000 1.068 237 T CA 1.355 63.429 62.100 -0.043 0.000 1.131 237 T CB -0.356 68.456 68.868 -0.092 0.000 0.871 237 T HN 0.429 nan 8.240 nan 0.000 0.479 238 L N 0.040 121.212 121.223 -0.085 0.000 2.072 238 L HA -0.036 4.304 4.340 -0.000 0.000 0.205 238 L C 2.512 179.365 176.870 -0.029 0.000 1.079 238 L CA 1.294 56.092 54.840 -0.069 0.000 0.752 238 L CB -0.441 41.589 42.059 -0.050 0.000 0.906 238 L HN 0.160 nan 8.230 nan 0.000 0.436 239 K N 0.196 120.590 120.400 -0.010 0.000 2.103 239 K HA -0.158 4.162 4.320 -0.000 0.000 0.204 239 K C 2.000 178.595 176.600 -0.009 0.000 1.052 239 K CA 0.839 57.123 56.287 -0.005 0.000 0.945 239 K CB -0.092 32.411 32.500 0.004 0.000 0.722 239 K HN 0.233 nan 8.250 nan 0.000 0.443 240 E N 0.162 120.356 120.200 -0.010 0.000 2.110 240 E HA -0.175 4.175 4.350 -0.000 0.000 0.193 240 E C 1.276 177.866 176.600 -0.016 0.000 0.988 240 E CA 1.514 57.907 56.400 -0.011 0.000 0.804 240 E CB 0.111 29.805 29.700 -0.009 0.000 0.745 240 E HN 0.209 nan 8.360 nan 0.000 0.458 241 T N 0.812 115.352 114.554 -0.024 0.000 2.777 241 T HA -0.122 4.228 4.350 -0.000 0.000 0.266 241 T C 1.519 176.207 174.700 -0.019 0.000 1.040 241 T CA 1.341 63.426 62.100 -0.024 0.000 1.141 241 T CB -0.181 68.665 68.868 -0.035 0.000 0.868 241 T HN 0.275 nan 8.240 nan 0.000 0.444 242 E N 1.146 121.335 120.200 -0.018 0.000 2.058 242 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 242 E C 2.590 179.181 176.600 -0.015 0.000 0.997 242 E CA 1.103 57.494 56.400 -0.016 0.000 0.801 242 E CB -0.236 29.455 29.700 -0.015 0.000 0.746 242 E HN 0.470 nan 8.360 nan 0.000 0.450 243 A N 1.543 124.354 122.820 -0.015 0.000 1.933 243 A HA -0.215 4.105 4.320 -0.000 0.000 0.218 243 A C 2.114 179.689 177.584 -0.015 0.000 1.175 243 A CA 1.605 53.633 52.037 -0.015 0.000 0.628 243 A CB -0.469 18.523 19.000 -0.013 0.000 0.814 243 A HN 0.092 nan 8.150 nan 0.000 0.444 244 R N -0.135 120.356 120.500 -0.014 0.000 2.075 244 R HA -0.092 4.248 4.340 -0.000 0.000 0.232 244 R C 2.234 178.525 176.300 -0.014 0.000 1.126 244 R CA 1.710 57.802 56.100 -0.014 0.000 0.963 244 R CB -0.289 30.002 30.300 -0.014 0.000 0.858 244 R HN 0.480 nan 8.270 nan 0.000 0.435 245 S N 1.273 116.964 115.700 -0.014 0.000 2.383 245 S HA -0.166 4.304 4.470 -0.000 0.000 0.229 245 S C 1.918 176.510 174.600 -0.013 0.000 1.030 245 S CA 1.618 59.811 58.200 -0.012 0.000 1.002 245 S CB -0.372 62.822 63.200 -0.010 0.000 0.829 245 S HN 0.596 nan 8.310 nan 0.000 0.467 246 I N -0.541 120.020 120.570 -0.015 0.000 2.500 246 I HA 0.022 4.192 4.170 -0.000 0.000 0.252 246 I C 1.959 178.065 176.117 -0.018 0.000 1.142 246 I CA 1.123 62.412 61.300 -0.017 0.000 1.451 246 I CB -0.268 37.719 38.000 -0.021 0.000 1.093 246 I HN 0.040 nan 8.210 nan 0.000 0.430 247 K N 1.422 121.812 120.400 -0.017 0.000 2.057 247 K HA -0.062 4.258 4.320 -0.000 0.000 0.207 247 K C 2.195 178.785 176.600 -0.016 0.000 1.049 247 K CA 1.605 57.882 56.287 -0.016 0.000 0.931 247 K CB -0.243 32.248 32.500 -0.015 0.000 0.714 247 K HN 0.226 nan 8.250 nan 0.000 0.440 248 V N 0.896 120.800 119.914 -0.017 0.000 2.287 248 V HA -0.224 3.896 4.120 -0.000 0.000 0.248 248 V C 2.167 178.250 176.094 -0.018 0.000 1.053 248 V CA 1.574 63.864 62.300 -0.018 0.000 1.027 248 V CB -0.280 31.532 31.823 -0.018 0.000 0.646 248 V HN 0.178 nan 8.190 nan 0.000 0.447 249 V N -0.445 119.460 119.914 -0.016 0.000 2.427 249 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 249 V C 2.366 178.450 176.094 -0.016 0.000 1.051 249 V CA 2.048 64.339 62.300 -0.014 0.000 1.048 249 V CB 0.214 32.032 31.823 -0.009 0.000 0.666 249 V HN 0.398 nan 8.190 nan 0.000 0.456 250 V N -0.039 119.865 119.914 -0.017 0.000 2.407 250 V HA -0.181 3.939 4.120 -0.000 0.000 0.248 250 V C 2.627 178.711 176.094 -0.018 0.000 1.055 250 V CA 2.055 64.344 62.300 -0.017 0.000 1.049 250 V CB -0.679 31.134 31.823 -0.017 0.000 0.662 250 V HN 0.558 nan 8.190 nan 0.000 0.455 251 E N 0.250 120.439 120.200 -0.018 0.000 2.106 251 E HA -0.115 4.235 4.350 -0.000 0.000 0.192 251 E C 2.356 178.944 176.600 -0.021 0.000 0.984 251 E CA 1.389 57.778 56.400 -0.019 0.000 0.806 251 E CB -0.428 29.261 29.700 -0.019 0.000 0.750 251 E HN 0.576 nan 8.360 nan 0.000 0.458 252 A N 1.385 124.191 122.820 -0.023 0.000 1.930 252 A HA -0.043 4.277 4.320 -0.000 0.000 0.217 252 A C 2.415 179.984 177.584 -0.026 0.000 1.175 252 A CA 1.800 53.821 52.037 -0.027 0.000 0.627 252 A CB -0.505 18.479 19.000 -0.028 0.000 0.815 252 A HN 0.253 nan 8.150 nan 0.000 0.443 253 A N 0.153 122.958 122.820 -0.024 0.000 1.908 253 A HA -0.212 4.108 4.320 -0.000 0.000 0.218 253 A C 2.244 179.813 177.584 -0.025 0.000 1.181 253 A CA 1.933 53.953 52.037 -0.027 0.000 0.627 253 A CB -0.531 18.453 19.000 -0.027 0.000 0.818 253 A HN 0.613 nan 8.150 nan 0.000 0.445 254 R N 0.197 120.684 120.500 -0.021 0.000 2.081 254 R HA -0.096 4.244 4.340 -0.000 0.000 0.235 254 R C 0.767 177.056 176.300 -0.018 0.000 1.131 254 R CA 1.347 57.437 56.100 -0.018 0.000 0.960 254 R CB -0.251 30.039 30.300 -0.016 0.000 0.856 254 R HN 0.495 nan 8.270 nan 0.000 0.436 257 L N 0.000 121.210 121.223 -0.021 0.000 2.949 257 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 257 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 257 L CB 0.000 42.046 42.059 -0.022 0.000 0.961 257 L HN 0.000 nan 8.230 nan 0.000 0.502