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 3ezj_1_E DATA FIRST_RESID 4 DATA SEQUENCE TFTANFKDTD LKSFIETVGA NLNKTIIMGX XVQGAVSIRT MTPLNERQYY DATA SEQUENCE QLFLNLLEAQ GYAVVPMEND VLKVVXXXXX XXXXXXXXXX XXXXXAGDEM DATA SEQUENCE VTKVVPVRNV SVRELAPILR QMIDSAGSGN VVNYDPSNVI MLTGRASVVE DATA SEQUENCE RLTEVIQRVD HAGNRTEEVI PLDNASASEI ARVLESLTXX XXXXXXXXXX DATA SEQUENCE XQIVADERTN SVIVSGDPAT RDKMRRLIRR LD 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 4 T HA 0.000 nan 4.350 nan 0.000 0.228 4 T C 0.000 174.321 174.700 -0.631 0.000 1.109 4 T CA 0.000 61.935 62.100 -0.275 0.000 1.349 4 T CB 0.000 68.808 68.868 -0.100 0.000 0.612 5 F N -0.212 119.668 119.950 -0.117 0.000 2.629 5 F HA 0.862 5.389 4.527 -0.000 0.000 0.316 5 F C 0.433 176.176 175.800 -0.094 0.000 1.081 5 F CA -0.659 57.201 58.000 -0.234 0.000 0.954 5 F CB 2.648 41.294 39.000 -0.589 0.000 1.337 5 F HN 0.945 nan 8.300 nan 0.000 0.474 6 T N 0.605 115.235 114.554 0.127 0.000 2.894 6 T HA 0.826 5.175 4.350 -0.000 0.000 0.309 6 T C -1.957 172.872 174.700 0.215 0.000 1.208 6 T CA -0.500 61.683 62.100 0.138 0.000 1.016 6 T CB 1.427 70.317 68.868 0.037 0.000 1.192 6 T HN 0.965 nan 8.240 nan 0.000 0.491 7 A N 3.357 126.289 122.820 0.187 0.000 2.427 7 A HA 0.786 5.106 4.320 -0.000 0.000 0.298 7 A C -1.145 176.403 177.584 -0.060 0.000 1.036 7 A CA -0.738 51.395 52.037 0.160 0.000 0.701 7 A CB 1.173 20.460 19.000 0.480 0.000 1.250 7 A HN 0.689 nan 8.150 nan 0.000 0.412 8 N N 2.076 120.517 118.700 -0.432 0.000 2.685 8 N HA 0.337 5.077 4.740 -0.000 0.000 0.252 8 N C -1.877 173.353 175.510 -0.468 0.000 1.261 8 N CA 0.173 53.040 53.050 -0.305 0.000 0.768 8 N CB 0.822 39.189 38.487 -0.200 0.000 1.304 8 N HN 0.515 nan 8.380 nan 0.000 0.536 9 F N 0.760 120.742 119.950 0.054 0.000 2.495 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.327 9 F C 0.625 176.425 175.800 -0.001 0.000 1.103 9 F CA -0.650 57.371 58.000 0.035 0.000 0.949 9 F CB 2.201 41.214 39.000 0.021 0.000 1.142 9 F HN -0.225 nan 8.300 nan 0.000 0.457 10 K N 2.602 123.104 120.400 0.171 0.000 2.604 10 K HA 0.217 4.537 4.320 -0.000 0.000 0.247 10 K C -1.388 175.260 176.600 0.079 0.000 0.956 10 K CA -0.776 55.565 56.287 0.089 0.000 0.896 10 K CB 1.370 33.902 32.500 0.053 0.000 1.131 10 K HN 0.582 nan 8.250 nan 0.000 0.440 11 D N 1.278 121.709 120.400 0.052 0.000 2.686 11 D HA -0.133 4.507 4.640 -0.000 0.000 0.235 11 D C -0.662 175.668 176.300 0.050 0.000 1.160 11 D CA 1.275 55.296 54.000 0.035 0.000 0.645 11 D CB -1.108 39.710 40.800 0.029 0.000 1.039 11 D HN 0.430 nan 8.370 nan 0.000 0.423 12 T N 0.625 115.217 114.554 0.063 0.000 2.856 12 T HA 0.195 4.545 4.350 -0.000 0.000 0.292 12 T C 0.343 175.060 174.700 0.028 0.000 0.980 12 T CA -0.646 61.503 62.100 0.081 0.000 1.091 12 T CB 1.562 70.520 68.868 0.150 0.000 0.936 12 T HN 0.072 nan 8.240 nan 0.000 0.503 13 D N 1.611 122.036 120.400 0.042 0.000 2.488 13 D HA -0.027 4.613 4.640 -0.000 0.000 0.238 13 D C 1.081 177.401 176.300 0.034 0.000 1.138 13 D CA -0.460 53.557 54.000 0.029 0.000 0.873 13 D CB 0.608 41.427 40.800 0.031 0.000 1.183 13 D HN 0.272 nan 8.370 nan 0.000 0.458 14 L N 4.512 125.748 121.223 0.021 0.000 2.042 14 L HA -0.157 4.183 4.340 -0.000 0.000 0.210 14 L C 1.995 178.897 176.870 0.054 0.000 1.076 14 L CA 1.862 56.728 54.840 0.044 0.000 0.749 14 L CB -0.404 41.644 42.059 -0.018 0.000 0.893 14 L HN 0.485 nan 8.230 nan 0.000 0.432 15 K N -0.957 119.445 120.400 0.003 0.000 2.032 15 K HA -0.140 4.180 4.320 -0.000 0.000 0.209 15 K C 2.019 178.616 176.600 -0.005 0.000 1.048 15 K CA 1.724 58.002 56.287 -0.014 0.000 0.927 15 K CB -0.331 32.158 32.500 -0.019 0.000 0.712 15 K HN 0.363 nan 8.250 nan 0.000 0.441 16 S N 1.321 117.033 115.700 0.020 0.000 2.359 16 S HA -0.209 4.261 4.470 -0.000 0.000 0.223 16 S C 1.737 176.338 174.600 0.002 0.000 1.039 16 S CA 1.546 59.763 58.200 0.028 0.000 1.042 16 S CB -0.557 62.683 63.200 0.067 0.000 0.915 16 S HN 0.317 nan 8.310 nan 0.000 0.439 17 F N 2.433 122.279 119.950 -0.174 0.000 2.095 17 F HA -0.125 4.402 4.527 -0.000 0.000 0.298 17 F C 1.922 177.601 175.800 -0.202 0.000 1.104 17 F CA 1.002 58.792 58.000 -0.350 0.000 1.232 17 F CB -0.638 38.123 39.000 -0.398 0.000 0.987 17 F HN 0.108 nan 8.300 nan 0.000 0.475 18 I N 0.342 120.744 120.570 -0.280 0.000 2.163 18 I HA -0.283 3.887 4.170 -0.000 0.000 0.243 18 I C 2.453 178.362 176.117 -0.346 0.000 1.085 18 I CA 1.529 62.645 61.300 -0.307 0.000 1.347 18 I CB -0.582 37.394 38.000 -0.040 0.000 1.044 18 I HN 0.163 nan 8.210 nan 0.000 0.408 19 E N 0.428 120.509 120.200 -0.199 0.000 2.058 19 E HA -0.194 4.156 4.350 -0.000 0.000 0.194 19 E C 2.212 178.715 176.600 -0.162 0.000 0.997 19 E CA 1.963 58.275 56.400 -0.148 0.000 0.801 19 E CB -0.550 29.107 29.700 -0.072 0.000 0.746 19 E HN 0.500 nan 8.360 nan 0.000 0.450 20 T N 1.569 116.034 114.554 -0.148 0.000 2.652 20 T HA -0.127 4.222 4.350 -0.000 0.000 0.267 20 T C 2.219 176.857 174.700 -0.103 0.000 1.039 20 T CA 1.512 63.582 62.100 -0.050 0.000 1.153 20 T CB -0.411 68.515 68.868 0.097 0.000 0.863 20 T HN -0.026 nan 8.240 nan 0.000 0.428 21 V N 1.380 121.085 119.914 -0.348 0.000 2.407 21 V HA -0.112 4.008 4.120 -0.000 0.000 0.248 21 V C 2.828 178.669 176.094 -0.423 0.000 1.055 21 V CA 1.900 63.940 62.300 -0.433 0.000 1.049 21 V CB -1.414 29.772 31.823 -1.062 0.000 0.662 21 V HN 0.629 nan 8.190 nan 0.000 0.455 22 G N -0.200 108.322 108.800 -0.464 0.000 2.459 22 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.217 22 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.217 22 G C 1.803 176.586 174.900 -0.194 0.000 1.183 22 G CA 1.170 46.067 45.100 -0.339 0.000 0.776 22 G HN 0.609 nan 8.290 nan 0.000 0.552 23 A N 1.238 123.981 122.820 -0.128 0.000 1.883 23 A HA -0.137 4.183 4.320 -0.000 0.000 0.217 23 A C 2.284 179.848 177.584 -0.033 0.000 1.186 23 A CA 2.162 54.161 52.037 -0.063 0.000 0.624 23 A CB -0.597 18.385 19.000 -0.030 0.000 0.822 23 A HN 0.371 nan 8.150 nan 0.000 0.444 24 N N -0.029 118.666 118.700 -0.007 0.000 2.149 24 N HA -0.095 4.644 4.740 -0.000 0.000 0.188 24 N C 1.330 176.829 175.510 -0.018 0.000 1.019 24 N CA 1.370 54.452 53.050 0.053 0.000 0.857 24 N CB -0.415 38.138 38.487 0.109 0.000 0.997 24 N HN 0.520 nan 8.380 nan 0.000 0.426 25 L N -0.024 121.131 121.223 -0.114 0.000 2.592 25 L HA 0.178 4.518 4.340 -0.000 0.000 0.227 25 L C -0.131 176.655 176.870 -0.140 0.000 1.127 25 L CA -0.002 54.729 54.840 -0.181 0.000 0.884 25 L CB -0.317 41.565 42.059 -0.296 0.000 1.065 25 L HN 0.179 nan 8.230 nan 0.000 0.457 26 N N 1.437 120.078 118.700 -0.098 0.000 2.727 26 N HA -0.137 4.602 4.740 -0.000 0.000 0.251 26 N C -0.688 174.756 175.510 -0.109 0.000 1.040 26 N CA 0.654 53.656 53.050 -0.081 0.000 0.712 26 N CB -0.420 38.037 38.487 -0.049 0.000 0.912 26 N HN 0.250 nan 8.380 nan 0.000 0.545 27 K N 0.917 121.233 120.400 -0.140 0.000 2.378 27 K HA 0.356 4.676 4.320 -0.000 0.000 0.252 27 K C -0.056 176.475 176.600 -0.115 0.000 0.931 27 K CA -0.417 55.784 56.287 -0.144 0.000 0.794 27 K CB 1.822 34.195 32.500 -0.212 0.000 1.181 27 K HN -0.078 nan 8.250 nan 0.000 0.425 28 T N 3.511 118.017 114.554 -0.080 0.000 2.780 28 T HA 0.373 4.723 4.350 -0.000 0.000 0.294 28 T C 0.454 175.123 174.700 -0.052 0.000 0.949 28 T CA -0.357 61.707 62.100 -0.060 0.000 1.074 28 T CB 0.286 69.130 68.868 -0.040 0.000 0.910 28 T HN 0.210 nan 8.240 nan 0.000 0.501 29 I N 4.471 125.009 120.570 -0.054 0.000 2.460 29 I HA 0.492 4.662 4.170 -0.000 0.000 0.298 29 I C 0.195 176.301 176.117 -0.019 0.000 0.989 29 I CA -0.732 60.548 61.300 -0.033 0.000 1.173 29 I CB 1.600 39.567 38.000 -0.055 0.000 1.338 29 I HN 0.531 nan 8.210 nan 0.000 0.456 30 I N 5.714 126.283 120.570 -0.001 0.000 2.693 30 I HA 0.542 4.712 4.170 -0.000 0.000 0.303 30 I C -0.368 175.748 176.117 -0.002 0.000 1.025 30 I CA -0.686 60.613 61.300 -0.002 0.000 1.086 30 I CB 2.252 40.255 38.000 0.005 0.000 1.268 30 I HN 0.342 nan 8.210 nan 0.000 0.440 31 M N 2.168 121.762 119.600 -0.010 0.000 2.484 31 M HA 0.422 4.902 4.480 -0.000 0.000 0.289 31 M C 0.023 176.318 176.300 -0.009 0.000 1.206 31 M CA -0.571 54.716 55.300 -0.023 0.000 0.892 31 M CB 2.273 34.844 32.600 -0.048 0.000 1.712 31 M HN 0.708 nan 8.290 nan 0.000 0.462 36 Q N 1.539 121.377 119.800 0.063 0.000 2.215 36 Q HA 0.909 5.249 4.340 -0.000 0.000 0.256 36 Q C 0.142 176.196 176.000 0.090 0.000 0.972 36 Q CA 0.555 56.392 55.803 0.057 0.000 0.889 36 Q CB 2.233 31.013 28.738 0.071 0.000 1.281 36 Q HN 1.131 nan 8.270 nan 0.000 0.456 37 G N -0.062 108.770 108.800 0.054 0.000 2.350 37 G HA2 0.476 4.436 3.960 -0.000 0.000 0.305 37 G HA3 0.476 4.436 3.960 -0.000 0.000 0.305 37 G C -1.981 172.931 174.900 0.020 0.000 1.479 37 G CA -0.324 44.812 45.100 0.060 0.000 0.949 37 G HN 0.773 nan 8.290 nan 0.000 0.651 38 A N -0.315 122.508 122.820 0.006 0.000 2.356 38 A HA 0.872 5.192 4.320 -0.000 0.000 0.310 38 A C -0.528 177.020 177.584 -0.060 0.000 1.075 38 A CA -0.633 51.394 52.037 -0.017 0.000 0.746 38 A CB 1.982 20.980 19.000 -0.005 0.000 1.221 38 A HN 1.670 nan 8.150 nan 0.000 0.443 39 V N 1.513 121.359 119.914 -0.113 0.000 2.581 39 V HA 0.749 4.869 4.120 -0.000 0.000 0.303 39 V C 0.058 176.062 176.094 -0.150 0.000 1.041 39 V CA -0.270 61.889 62.300 -0.235 0.000 0.907 39 V CB 2.025 33.501 31.823 -0.578 0.000 0.994 39 V HN 0.923 nan 8.190 nan 0.000 0.442 40 S N 4.075 119.697 115.700 -0.130 0.000 2.614 40 S HA 0.806 5.276 4.470 -0.000 0.000 0.275 40 S C -1.167 173.420 174.600 -0.022 0.000 1.161 40 S CA -0.328 57.856 58.200 -0.027 0.000 0.969 40 S CB 1.635 64.829 63.200 -0.010 0.000 1.059 40 S HN 0.599 nan 8.310 nan 0.000 0.482 41 I N 2.321 122.925 120.570 0.056 0.000 2.771 41 I HA 0.490 4.660 4.170 -0.000 0.000 0.291 41 I C -1.382 174.792 176.117 0.095 0.000 1.527 41 I CA -0.328 61.012 61.300 0.067 0.000 1.024 41 I CB 1.916 39.960 38.000 0.074 0.000 1.388 41 I HN 0.669 nan 8.210 nan 0.000 0.447 42 R N 3.717 124.256 120.500 0.064 0.000 2.513 42 R HA 0.693 5.032 4.340 -0.000 0.000 0.301 42 R C -1.116 175.222 176.300 0.064 0.000 0.968 42 R CA -0.376 55.754 56.100 0.051 0.000 0.872 42 R CB 1.487 31.803 30.300 0.026 0.000 1.177 42 R HN 0.737 nan 8.270 nan 0.000 0.444 43 T N 2.776 117.376 114.554 0.077 0.000 2.738 43 T HA 0.174 4.523 4.350 -0.000 0.000 0.294 43 T C 1.459 176.193 174.700 0.056 0.000 0.914 43 T CA -0.557 61.596 62.100 0.089 0.000 1.052 43 T CB 0.739 69.684 68.868 0.128 0.000 0.897 43 T HN 0.619 nan 8.240 nan 0.000 0.522 44 M N 2.529 122.157 119.600 0.047 0.000 2.175 44 M HA 0.024 4.504 4.480 -0.000 0.000 0.264 44 M C 1.306 177.626 176.300 0.033 0.000 1.063 44 M CA 0.939 56.258 55.300 0.032 0.000 1.119 44 M CB -0.177 32.438 32.600 0.025 0.000 1.377 44 M HN 0.839 nan 8.290 nan 0.000 0.415 45 T N -1.954 112.627 114.554 0.045 0.000 2.924 45 T HA 0.552 4.902 4.350 -0.000 0.000 0.291 45 T C -2.761 171.976 174.700 0.062 0.000 1.045 45 T CA -2.107 60.020 62.100 0.044 0.000 1.015 45 T CB 1.618 70.510 68.868 0.041 0.000 1.103 45 T HN -0.124 nan 8.240 nan 0.000 0.496 46 P HA 0.379 nan 4.420 nan 0.000 0.271 46 P C -0.885 176.476 177.300 0.102 0.000 1.218 46 P CA -0.474 62.665 63.100 0.065 0.000 0.780 46 P CB 0.571 32.286 31.700 0.025 0.000 0.901 47 L N 2.338 123.658 121.223 0.162 0.000 2.342 47 L HA 0.419 4.759 4.340 -0.000 0.000 0.271 47 L C 0.936 177.969 176.870 0.272 0.000 1.008 47 L CA -1.052 53.917 54.840 0.216 0.000 0.818 47 L CB 1.463 43.700 42.059 0.296 0.000 1.296 47 L HN 0.410 nan 8.230 nan 0.000 0.427 48 N N -0.127 118.719 118.700 0.244 0.000 2.405 48 N HA 0.063 4.803 4.740 -0.000 0.000 0.269 48 N C 0.472 176.183 175.510 0.334 0.000 1.249 48 N CA -0.613 52.609 53.050 0.286 0.000 0.974 48 N CB 0.527 39.118 38.487 0.174 0.000 1.204 48 N HN 0.652 nan 8.380 nan 0.000 0.565 49 E N -0.415 119.973 120.200 0.314 0.000 2.085 49 E HA -0.271 4.079 4.350 -0.000 0.000 0.194 49 E C 1.820 178.511 176.600 0.151 0.000 0.994 49 E CA 1.003 57.486 56.400 0.138 0.000 0.801 49 E CB 0.033 29.820 29.700 0.145 0.000 0.743 49 E HN 0.609 nan 8.360 nan 0.000 0.453 50 R N 0.357 120.961 120.500 0.173 0.000 2.082 50 R HA -0.238 4.102 4.340 -0.000 0.000 0.234 50 R C 2.378 178.794 176.300 0.193 0.000 1.136 50 R CA 2.260 58.474 56.100 0.189 0.000 0.935 50 R CB -0.173 30.213 30.300 0.145 0.000 0.842 50 R HN 0.200 nan 8.270 nan 0.000 0.430 51 Q N -0.928 118.978 119.800 0.176 0.000 2.096 51 Q HA -0.240 4.099 4.340 -0.000 0.000 0.204 51 Q C 1.937 178.060 176.000 0.206 0.000 0.982 51 Q CA 2.104 58.004 55.803 0.162 0.000 0.850 51 Q CB -0.358 28.473 28.738 0.156 0.000 0.901 51 Q HN 0.434 nan 8.270 nan 0.000 0.422 52 Y N -0.134 120.223 120.300 0.095 0.000 2.128 52 Y HA -0.342 4.208 4.550 -0.000 0.000 0.284 52 Y C 2.185 178.169 175.900 0.141 0.000 1.154 52 Y CA 1.712 59.854 58.100 0.069 0.000 1.149 52 Y CB -0.451 37.924 38.460 -0.141 0.000 0.976 52 Y HN 0.201 nan 8.280 nan 0.000 0.505 53 Y N 1.185 121.494 120.300 0.016 0.000 2.165 53 Y HA -0.297 4.253 4.550 -0.000 0.000 0.286 53 Y C 2.517 178.460 175.900 0.072 0.000 1.155 53 Y CA 2.188 60.290 58.100 0.004 0.000 1.164 53 Y CB -1.037 37.441 38.460 0.030 0.000 0.978 53 Y HN 0.345 nan 8.280 nan 0.000 0.513 54 Q N 0.132 119.950 119.800 0.029 0.000 2.084 54 Q HA -0.155 4.185 4.340 -0.000 0.000 0.202 54 Q C 2.256 178.236 176.000 -0.033 0.000 0.978 54 Q CA 1.806 57.559 55.803 -0.084 0.000 0.844 54 Q CB -0.829 27.895 28.738 -0.024 0.000 0.898 54 Q HN 0.528 nan 8.270 nan 0.000 0.426 55 L N -0.166 121.079 121.223 0.036 0.000 2.042 55 L HA -0.109 4.231 4.340 -0.000 0.000 0.210 55 L C 2.057 178.987 176.870 0.101 0.000 1.076 55 L CA 1.901 56.776 54.840 0.058 0.000 0.749 55 L CB -0.909 41.208 42.059 0.096 0.000 0.893 55 L HN 0.404 nan 8.230 nan 0.000 0.432 56 F N -0.356 119.561 119.950 -0.055 0.000 2.134 56 F HA -0.207 4.320 4.527 -0.000 0.000 0.299 56 F C 2.024 177.833 175.800 0.015 0.000 1.097 56 F CA 1.825 59.835 58.000 0.016 0.000 1.264 56 F CB -0.448 38.471 39.000 -0.135 0.000 1.001 56 F HN 0.070 nan 8.300 nan 0.000 0.479 57 L N 0.143 121.220 121.223 -0.243 0.000 2.093 57 L HA -0.237 4.103 4.340 -0.000 0.000 0.208 57 L C 2.283 179.011 176.870 -0.237 0.000 1.085 57 L CA 1.157 55.781 54.840 -0.359 0.000 0.755 57 L CB -0.798 41.059 42.059 -0.338 0.000 0.904 57 L HN 0.169 nan 8.230 nan 0.000 0.435 58 N N 0.143 118.757 118.700 -0.143 0.000 2.106 58 N HA -0.130 4.609 4.740 -0.000 0.000 0.188 58 N C 1.945 177.399 175.510 -0.093 0.000 1.029 58 N CA 1.249 54.241 53.050 -0.097 0.000 0.848 58 N CB -0.354 38.098 38.487 -0.058 0.000 1.007 58 N HN 0.260 nan 8.380 nan 0.000 0.423 59 L N 0.225 121.397 121.223 -0.084 0.000 2.083 59 L HA -0.126 4.214 4.340 -0.000 0.000 0.209 59 L C 2.008 178.827 176.870 -0.085 0.000 1.083 59 L CA 0.554 55.338 54.840 -0.093 0.000 0.752 59 L CB -0.396 41.583 42.059 -0.133 0.000 0.899 59 L HN 0.074 nan 8.230 nan 0.000 0.433 60 L N -0.019 121.125 121.223 -0.131 0.000 2.012 60 L HA -0.244 4.096 4.340 -0.000 0.000 0.210 60 L C 2.605 179.465 176.870 -0.017 0.000 1.073 60 L CA 1.769 56.558 54.840 -0.086 0.000 0.748 60 L CB -0.780 41.112 42.059 -0.279 0.000 0.891 60 L HN 0.296 nan 8.230 nan 0.000 0.431 61 E N -0.512 119.640 120.200 -0.080 0.000 2.058 61 E HA -0.289 4.061 4.350 -0.000 0.000 0.194 61 E C 2.203 178.767 176.600 -0.061 0.000 0.997 61 E CA 1.328 57.687 56.400 -0.069 0.000 0.801 61 E CB -0.105 29.547 29.700 -0.080 0.000 0.746 61 E HN 0.454 nan 8.360 nan 0.000 0.450 62 A N 0.830 123.617 122.820 -0.055 0.000 1.917 62 A HA -0.227 4.092 4.320 -0.000 0.000 0.219 62 A C 2.072 179.630 177.584 -0.042 0.000 1.182 62 A CA 1.646 53.654 52.037 -0.050 0.000 0.633 62 A CB -0.442 18.528 19.000 -0.051 0.000 0.819 62 A HN 0.322 nan 8.150 nan 0.000 0.448 63 Q N -1.730 118.065 119.800 -0.008 0.000 2.444 63 Q HA 0.166 4.505 4.340 -0.000 0.000 0.206 63 Q C 1.093 177.040 176.000 -0.088 0.000 0.948 63 Q CA 0.833 56.658 55.803 0.036 0.000 0.946 63 Q CB 0.249 29.093 28.738 0.176 0.000 1.027 63 Q HN 1.071 nan 8.270 nan 0.000 0.513 64 G N 0.220 108.911 108.800 -0.182 0.000 2.138 64 G HA2 -0.224 3.735 3.960 -0.000 0.000 0.193 64 G HA3 -0.224 3.735 3.960 -0.000 0.000 0.193 64 G C -0.574 173.967 174.900 -0.598 0.000 0.998 64 G CA -0.389 44.471 45.100 -0.400 0.000 0.668 64 G HN 0.234 nan 8.290 nan 0.000 0.516 65 Y N 0.087 120.348 120.300 -0.065 0.000 2.462 65 Y HA 0.757 5.307 4.550 -0.000 0.000 0.346 65 Y C 0.444 176.289 175.900 -0.093 0.000 0.976 65 Y CA -0.352 57.707 58.100 -0.068 0.000 1.044 65 Y CB 2.169 40.590 38.460 -0.065 0.000 1.230 65 Y HN 0.507 nan 8.280 nan 0.000 0.455 66 A N 1.669 124.540 122.820 0.085 0.000 2.330 66 A HA 0.856 5.175 4.320 -0.000 0.000 0.329 66 A C -1.281 176.314 177.584 0.018 0.000 1.135 66 A CA -0.752 51.292 52.037 0.011 0.000 0.817 66 A CB 1.015 20.016 19.000 0.002 0.000 1.269 66 A HN 0.511 nan 8.150 nan 0.000 0.469 67 V N 0.846 120.756 119.914 -0.005 0.000 2.532 67 V HA 0.485 4.605 4.120 -0.000 0.000 0.295 67 V C -0.488 175.639 176.094 0.055 0.000 1.041 67 V CA -0.368 61.958 62.300 0.044 0.000 0.926 67 V CB 1.646 33.520 31.823 0.085 0.000 0.992 67 V HN 0.600 nan 8.190 nan 0.000 0.457 68 V N 6.302 126.257 119.914 0.069 0.000 2.357 68 V HA 0.355 4.474 4.120 -0.000 0.000 0.281 68 V C -2.387 173.748 176.094 0.068 0.000 1.015 68 V CA -1.603 60.732 62.300 0.058 0.000 0.827 68 V CB 1.706 33.555 31.823 0.042 0.000 1.018 68 V HN 0.759 nan 8.190 nan 0.000 0.432 69 P HA 0.452 nan 4.420 nan 0.000 0.281 69 P C -0.676 176.652 177.300 0.047 0.000 1.252 69 P CA -0.118 63.028 63.100 0.076 0.000 0.778 69 P CB 1.313 33.073 31.700 0.101 0.000 0.895 70 M N 0.034 119.653 119.600 0.033 0.000 2.846 70 M HA 0.298 4.778 4.480 -0.000 0.000 0.282 70 M C 0.204 176.511 176.300 0.012 0.000 1.266 70 M CA -1.136 54.177 55.300 0.022 0.000 0.766 70 M CB 1.399 34.011 32.600 0.020 0.000 1.739 70 M HN 0.281 nan 8.290 nan 0.000 0.442 71 E N 2.453 122.659 120.200 0.009 0.000 2.975 71 E HA -0.150 4.200 4.350 -0.000 0.000 0.269 71 E C -0.328 176.272 176.600 -0.001 0.000 0.905 71 E CA 0.575 56.978 56.400 0.004 0.000 0.967 71 E CB -0.049 29.653 29.700 0.004 0.000 0.925 71 E HN 0.663 nan 8.360 nan 0.000 0.507 72 N N 4.019 122.717 118.700 -0.003 0.000 2.722 72 N HA -0.301 4.439 4.740 -0.000 0.000 0.274 72 N C -1.049 174.452 175.510 -0.015 0.000 0.987 72 N CA 0.624 53.669 53.050 -0.008 0.000 0.817 72 N CB -1.025 37.458 38.487 -0.008 0.000 0.921 72 N HN 0.697 nan 8.380 nan 0.000 0.565 73 D N -2.559 117.831 120.400 -0.016 0.000 2.775 73 D HA -0.124 4.516 4.640 -0.000 0.000 0.235 73 D C -0.598 175.681 176.300 -0.035 0.000 1.120 73 D CA 0.936 54.917 54.000 -0.031 0.000 0.708 73 D CB -1.172 39.602 40.800 -0.043 0.000 1.084 73 D HN 0.434 nan 8.370 nan 0.000 0.434 74 V N 0.446 120.349 119.914 -0.018 0.000 2.472 74 V HA 0.529 4.648 4.120 -0.000 0.000 0.290 74 V C 0.659 176.757 176.094 0.006 0.000 1.037 74 V CA -0.708 61.584 62.300 -0.013 0.000 0.908 74 V CB 1.798 33.618 31.823 -0.005 0.000 0.985 74 V HN 0.132 nan 8.190 nan 0.000 0.454 75 L N 4.596 125.828 121.223 0.014 0.000 2.322 75 L HA 0.590 4.930 4.340 -0.000 0.000 0.281 75 L C -0.111 176.795 176.870 0.059 0.000 1.014 75 L CA -0.451 54.426 54.840 0.061 0.000 0.815 75 L CB 1.622 43.748 42.059 0.111 0.000 1.247 75 L HN 0.532 nan 8.230 nan 0.000 0.421 76 K N 2.551 122.989 120.400 0.063 0.000 2.235 76 K HA 0.589 4.909 4.320 -0.000 0.000 0.266 76 K C -1.132 175.506 176.600 0.062 0.000 0.980 76 K CA -0.594 55.723 56.287 0.050 0.000 0.849 76 K CB 1.759 34.282 32.500 0.038 0.000 1.098 76 K HN 0.342 nan 8.250 nan 0.000 0.445 77 V N 4.522 124.467 119.914 0.052 0.000 2.481 77 V HA 0.488 4.608 4.120 -0.000 0.000 0.286 77 V C -0.070 176.067 176.094 0.072 0.000 1.042 77 V CA -0.623 61.706 62.300 0.049 0.000 0.928 77 V CB 1.296 33.115 31.823 -0.007 0.000 0.986 77 V HN 0.641 nan 8.190 nan 0.000 0.462 100 G N -0.268 108.531 108.800 -0.001 0.000 2.650 100 G HA2 0.094 4.054 3.960 -0.000 0.000 0.214 100 G HA3 0.094 4.054 3.960 -0.000 0.000 0.214 100 G C 0.686 175.584 174.900 -0.003 0.000 1.136 100 G CA 1.421 46.520 45.100 -0.002 0.000 0.789 100 G HN 0.372 nan 8.290 nan 0.000 0.536 101 D N -0.063 120.335 120.400 -0.003 0.000 2.354 101 D HA 0.045 4.685 4.640 -0.000 0.000 0.209 101 D C 0.922 177.220 176.300 -0.004 0.000 1.015 101 D CA -0.055 53.942 54.000 -0.004 0.000 0.867 101 D CB 0.255 41.053 40.800 -0.004 0.000 0.933 101 D HN 0.424 nan 8.370 nan 0.000 0.520 102 E N 0.881 121.081 120.200 -0.001 0.000 2.415 102 E HA -0.038 4.312 4.350 -0.000 0.000 0.263 102 E C -0.031 176.569 176.600 0.000 0.000 0.995 102 E CA -0.209 56.191 56.400 0.001 0.000 0.915 102 E CB 0.492 30.194 29.700 0.003 0.000 0.951 102 E HN -0.131 nan 8.360 nan 0.000 0.449 103 M N 5.256 124.856 119.600 -0.001 0.000 2.194 103 M HA 0.116 4.596 4.480 -0.000 0.000 0.347 103 M C -0.427 175.878 176.300 0.009 0.000 1.439 103 M CA -0.114 55.185 55.300 -0.002 0.000 1.131 103 M CB 0.136 32.728 32.600 -0.013 0.000 1.733 103 M HN 0.376 nan 8.290 nan 0.000 0.467 104 V N 1.542 121.462 119.914 0.010 0.000 3.040 104 V HA 0.878 4.998 4.120 -0.000 0.000 0.312 104 V C -0.439 175.669 176.094 0.023 0.000 1.115 104 V CA -0.670 61.643 62.300 0.021 0.000 0.998 104 V CB 2.092 33.925 31.823 0.016 0.000 1.042 104 V HN 0.743 nan 8.190 nan 0.000 0.433 105 T N 1.843 116.420 114.554 0.039 0.000 2.876 105 T HA 0.658 5.007 4.350 -0.000 0.000 0.289 105 T C -1.017 173.708 174.700 0.041 0.000 1.014 105 T CA -0.570 61.555 62.100 0.041 0.000 0.986 105 T CB 1.435 70.344 68.868 0.068 0.000 1.021 105 T HN 1.178 nan 8.240 nan 0.000 0.458 106 K N 3.260 123.677 120.400 0.028 0.000 2.523 106 K HA 0.655 4.975 4.320 -0.000 0.000 0.257 106 K C -1.910 174.701 176.600 0.018 0.000 0.932 106 K CA -0.725 55.577 56.287 0.025 0.000 0.812 106 K CB 2.026 34.534 32.500 0.013 0.000 1.326 106 K HN 0.423 nan 8.250 nan 0.000 0.433 107 V N 3.695 123.626 119.914 0.027 0.000 2.394 107 V HA 0.352 4.472 4.120 -0.000 0.000 0.282 107 V C -0.605 175.498 176.094 0.015 0.000 1.031 107 V CA -0.770 61.543 62.300 0.021 0.000 0.881 107 V CB 1.575 33.422 31.823 0.040 0.000 0.982 107 V HN 0.530 nan 8.190 nan 0.000 0.451 108 V N 8.025 127.941 119.914 0.003 0.000 2.334 108 V HA 0.360 4.480 4.120 -0.000 0.000 0.281 108 V C -2.249 173.854 176.094 0.015 0.000 1.016 108 V CA -1.926 60.378 62.300 0.007 0.000 0.832 108 V CB 1.595 33.417 31.823 -0.002 0.000 0.999 108 V HN 0.734 nan 8.190 nan 0.000 0.439 109 P HA 0.257 nan 4.420 nan 0.000 0.271 109 P C -0.812 176.507 177.300 0.032 0.000 1.218 109 P CA -0.037 63.080 63.100 0.029 0.000 0.780 109 P CB 0.919 32.636 31.700 0.029 0.000 0.901 110 V N 3.716 123.652 119.914 0.037 0.000 2.588 110 V HA 0.411 4.531 4.120 -0.000 0.000 0.304 110 V C 1.250 177.367 176.094 0.038 0.000 1.042 110 V CA -0.391 61.933 62.300 0.041 0.000 0.877 110 V CB 1.946 33.799 31.823 0.049 0.000 0.996 110 V HN 0.544 nan 8.190 nan 0.000 0.425 111 R N 2.361 122.883 120.500 0.035 0.000 2.221 111 R HA 0.216 4.556 4.340 -0.000 0.000 0.195 111 R C 0.807 177.120 176.300 0.022 0.000 0.956 111 R CA 0.403 56.520 56.100 0.029 0.000 1.064 111 R CB 0.478 30.796 30.300 0.029 0.000 1.049 111 R HN 0.781 nan 8.270 nan 0.000 0.534 112 N N -0.638 118.074 118.700 0.021 0.000 2.159 112 N HA 0.145 4.884 4.740 -0.000 0.000 0.217 112 N C -0.950 174.568 175.510 0.013 0.000 1.223 112 N CA 0.151 53.208 53.050 0.010 0.000 0.896 112 N CB 2.271 40.756 38.487 -0.003 0.000 1.064 112 N HN -0.115 nan 8.380 nan 0.000 0.518 113 V N 0.275 120.202 119.914 0.023 0.000 3.012 113 V HA 0.284 4.404 4.120 -0.000 0.000 0.307 113 V C -0.362 175.752 176.094 0.033 0.000 1.166 113 V CA -1.085 61.230 62.300 0.024 0.000 0.974 113 V CB 2.399 34.238 31.823 0.028 0.000 1.040 113 V HN 0.099 nan 8.190 nan 0.000 0.428 114 S N 1.729 117.446 115.700 0.029 0.000 2.533 114 S HA 0.132 4.602 4.470 -0.000 0.000 0.282 114 S C 1.363 175.995 174.600 0.053 0.000 1.304 114 S CA 0.110 58.330 58.200 0.034 0.000 1.063 114 S CB 1.245 64.456 63.200 0.018 0.000 0.881 114 S HN 1.360 nan 8.310 nan 0.000 0.493 115 V N 4.355 124.318 119.914 0.081 0.000 2.469 115 V HA -0.087 4.032 4.120 -0.000 0.000 0.251 115 V C 2.349 178.530 176.094 0.146 0.000 1.064 115 V CA 1.238 63.629 62.300 0.152 0.000 1.066 115 V CB -0.839 31.123 31.823 0.232 0.000 0.667 115 V HN 0.798 nan 8.190 nan 0.000 0.461 116 R N 0.607 121.117 120.500 0.017 0.000 2.189 116 R HA 0.028 4.368 4.340 -0.000 0.000 0.218 116 R C 2.150 178.411 176.300 -0.064 0.000 1.074 116 R CA 1.203 57.228 56.100 -0.125 0.000 0.991 116 R CB -0.574 29.634 30.300 -0.154 0.000 0.883 116 R HN 0.721 nan 8.270 nan 0.000 0.457 117 E N 0.575 120.771 120.200 -0.007 0.000 2.265 117 E HA -0.088 4.262 4.350 -0.000 0.000 0.196 117 E C 1.521 178.136 176.600 0.025 0.000 0.996 117 E CA 0.613 57.016 56.400 0.004 0.000 0.832 117 E CB 0.009 29.716 29.700 0.013 0.000 0.756 117 E HN 0.278 nan 8.360 nan 0.000 0.491 118 L N -0.012 121.248 121.223 0.062 0.000 2.558 118 L HA 0.101 4.441 4.340 -0.000 0.000 0.225 118 L C 2.360 179.298 176.870 0.114 0.000 1.128 118 L CA 0.004 54.900 54.840 0.093 0.000 0.868 118 L CB -0.249 41.888 42.059 0.129 0.000 1.006 118 L HN 0.092 nan 8.230 nan 0.000 0.454 119 A N 1.390 124.254 122.820 0.073 0.000 1.883 119 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 119 A C -0.048 177.575 177.584 0.064 0.000 1.186 119 A CA 1.494 53.573 52.037 0.071 0.000 0.624 119 A CB -1.591 17.308 19.000 -0.167 0.000 0.822 119 A HN 0.252 nan 8.150 nan 0.000 0.444 120 P HA -0.191 nan 4.420 nan 0.000 0.215 120 P C 1.689 179.010 177.300 0.034 0.000 1.157 120 P CA 1.666 64.779 63.100 0.021 0.000 0.874 120 P CB -0.276 31.429 31.700 0.009 0.000 0.790 121 I N -4.254 116.340 120.570 0.039 0.000 2.617 121 I HA -0.089 4.081 4.170 -0.000 0.000 0.256 121 I C 1.861 178.004 176.117 0.044 0.000 1.167 121 I CA 1.332 62.654 61.300 0.036 0.000 1.469 121 I CB -0.933 37.086 38.000 0.031 0.000 1.098 121 I HN -0.137 nan 8.210 nan 0.000 0.436 122 L N 0.732 121.996 121.223 0.067 0.000 2.217 122 L HA -0.016 4.323 4.340 -0.000 0.000 0.211 122 L C 2.826 179.734 176.870 0.063 0.000 1.107 122 L CA 0.999 55.880 54.840 0.069 0.000 0.783 122 L CB -0.504 41.617 42.059 0.105 0.000 0.919 122 L HN 0.201 nan 8.230 nan 0.000 0.442 123 R N -0.357 120.184 120.500 0.069 0.000 2.090 123 R HA -0.165 4.175 4.340 -0.000 0.000 0.228 123 R C 2.276 178.595 176.300 0.030 0.000 1.110 123 R CA 1.034 57.164 56.100 0.050 0.000 0.973 123 R CB -0.152 30.175 30.300 0.045 0.000 0.869 123 R HN 0.365 nan 8.270 nan 0.000 0.440 124 Q N 0.306 120.122 119.800 0.027 0.000 2.124 124 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 124 Q C 1.994 178.003 176.000 0.015 0.000 0.977 124 Q CA 1.580 57.394 55.803 0.018 0.000 0.850 124 Q CB 0.053 28.801 28.738 0.017 0.000 0.901 124 Q HN 0.143 nan 8.270 nan 0.000 0.429 125 M N -0.037 119.574 119.600 0.018 0.000 2.132 125 M HA -0.062 4.418 4.480 -0.000 0.000 0.263 125 M C 1.623 177.928 176.300 0.009 0.000 1.065 125 M CA 1.464 56.772 55.300 0.013 0.000 1.122 125 M CB -0.001 32.607 32.600 0.014 0.000 1.365 125 M HN 0.274 nan 8.290 nan 0.000 0.411 126 I N -0.157 120.420 120.570 0.011 0.000 2.676 126 I HA -0.226 3.943 4.170 -0.000 0.000 0.259 126 I C 1.324 177.444 176.117 0.004 0.000 1.194 126 I CA 0.876 62.180 61.300 0.006 0.000 1.473 126 I CB -0.472 37.533 38.000 0.009 0.000 1.096 126 I HN 0.230 nan 8.210 nan 0.000 0.443 127 D N 0.067 120.471 120.400 0.007 0.000 2.224 127 D HA -0.086 4.554 4.640 -0.000 0.000 0.205 127 D C 2.105 178.406 176.300 0.002 0.000 0.965 127 D CA 0.940 54.943 54.000 0.004 0.000 0.852 127 D CB 0.130 40.933 40.800 0.005 0.000 0.947 127 D HN 0.122 nan 8.370 nan 0.000 0.494 128 S N -0.654 115.047 115.700 0.002 0.000 2.548 128 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 128 S C 1.623 176.222 174.600 -0.001 0.000 0.976 128 S CA 0.309 58.510 58.200 0.001 0.000 0.908 128 S CB 0.713 63.914 63.200 0.002 0.000 0.781 128 S HN 0.287 nan 8.310 nan 0.000 0.519 129 A N 1.074 123.893 122.820 -0.002 0.000 2.348 129 A HA 0.619 4.939 4.320 -0.000 0.000 0.224 129 A C 1.225 178.805 177.584 -0.006 0.000 1.227 129 A CA 0.374 52.409 52.037 -0.003 0.000 0.885 129 A CB -0.524 18.474 19.000 -0.004 0.000 0.933 129 A HN 0.690 nan 8.150 nan 0.000 0.506 130 G N -0.163 108.634 108.800 -0.006 0.000 2.741 130 G HA2 -0.012 3.948 3.960 -0.000 0.000 0.222 130 G HA3 -0.012 3.948 3.960 -0.000 0.000 0.222 130 G C 0.186 175.080 174.900 -0.010 0.000 1.364 130 G CA -0.097 44.998 45.100 -0.008 0.000 0.866 130 G HN 1.619 nan 8.290 nan 0.000 0.555 131 S N -0.900 114.792 115.700 -0.013 0.000 2.669 131 S HA 0.749 5.218 4.470 -0.000 0.000 0.270 131 S C 1.503 176.092 174.600 -0.018 0.000 1.225 131 S CA 0.821 59.011 58.200 -0.016 0.000 0.991 131 S CB 1.551 64.740 63.200 -0.019 0.000 0.987 131 S HN 2.916 nan 8.310 nan 0.000 0.552 132 G N 0.550 109.337 108.800 -0.022 0.000 2.176 132 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.232 132 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.232 132 G C -0.307 174.578 174.900 -0.025 0.000 0.986 132 G CA -0.143 44.942 45.100 -0.025 0.000 0.643 132 G HN 0.785 nan 8.290 nan 0.000 0.522 133 N N -0.091 118.597 118.700 -0.021 0.000 2.361 133 N HA 0.657 5.396 4.740 -0.000 0.000 0.302 133 N C -0.817 174.680 175.510 -0.022 0.000 1.074 133 N CA -0.254 52.784 53.050 -0.021 0.000 0.850 133 N CB 2.693 41.170 38.487 -0.017 0.000 1.228 133 N HN 0.154 nan 8.380 nan 0.000 0.491 134 V N 1.329 121.226 119.914 -0.028 0.000 2.733 134 V HA 0.318 4.438 4.120 -0.000 0.000 0.306 134 V C -0.414 175.647 176.094 -0.055 0.000 1.084 134 V CA -0.826 61.455 62.300 -0.031 0.000 0.905 134 V CB 2.335 34.138 31.823 -0.033 0.000 1.010 134 V HN 0.347 nan 8.190 nan 0.000 0.424 135 V N 4.453 124.328 119.914 -0.066 0.000 2.370 135 V HA 0.467 4.587 4.120 -0.000 0.000 0.283 135 V C -0.144 175.821 176.094 -0.216 0.000 1.023 135 V CA -0.580 61.614 62.300 -0.177 0.000 0.857 135 V CB 1.524 33.220 31.823 -0.211 0.000 0.985 135 V HN 0.959 nan 8.190 nan 0.000 0.443 136 N N 3.339 121.881 118.700 -0.265 0.000 2.361 136 N HA 0.656 5.396 4.740 -0.000 0.000 0.302 136 N C -1.566 173.757 175.510 -0.311 0.000 1.074 136 N CA -0.591 52.363 53.050 -0.159 0.000 0.850 136 N CB 1.802 40.257 38.487 -0.053 0.000 1.228 136 N HN 0.593 nan 8.380 nan 0.000 0.491 137 Y N -0.189 120.117 120.300 0.010 0.000 2.364 137 Y HA 0.310 4.860 4.550 0.000 0.000 0.340 137 Y C -0.281 175.630 175.900 0.019 0.000 0.975 137 Y CA -0.936 57.173 58.100 0.015 0.000 1.089 137 Y CB 1.348 39.815 38.460 0.011 0.000 1.192 137 Y HN 0.373 nan 8.280 nan 0.000 0.454 138 D N 3.964 124.454 120.400 0.151 0.000 2.168 138 D HA 0.249 4.888 4.640 -0.000 0.000 0.246 138 D C -2.031 174.328 176.300 0.099 0.000 1.050 138 D CA -2.277 51.786 54.000 0.105 0.000 0.857 138 D CB 2.446 43.292 40.800 0.077 0.000 1.169 138 D HN 0.268 nan 8.370 nan 0.000 0.453 139 P HA -0.109 nan 4.420 nan 0.000 0.223 139 P C 1.059 178.392 177.300 0.055 0.000 1.144 139 P CA 0.840 63.976 63.100 0.061 0.000 0.783 139 P CB 0.140 31.870 31.700 0.051 0.000 0.771 140 S N -2.058 113.677 115.700 0.058 0.000 2.593 140 S HA 0.047 4.517 4.470 -0.000 0.000 0.217 140 S C 0.789 175.420 174.600 0.052 0.000 0.966 140 S CA 0.201 58.431 58.200 0.051 0.000 0.914 140 S CB -1.173 62.058 63.200 0.050 0.000 0.776 140 S HN 0.051 nan 8.310 nan 0.000 0.523 141 N N -0.351 118.387 118.700 0.063 0.000 2.862 141 N HA -0.149 4.591 4.740 -0.000 0.000 0.246 141 N C -0.586 174.961 175.510 0.062 0.000 1.111 141 N CA 0.791 53.882 53.050 0.067 0.000 0.688 141 N CB -1.822 36.697 38.487 0.053 0.000 1.018 141 N HN 0.805 nan 8.380 nan 0.000 0.556 142 V N -1.865 118.085 119.914 0.060 0.000 2.864 142 V HA 0.776 4.896 4.120 -0.000 0.000 0.314 142 V C 0.523 176.633 176.094 0.027 0.000 1.073 142 V CA -0.950 61.375 62.300 0.043 0.000 0.956 142 V CB 2.092 33.938 31.823 0.037 0.000 1.023 142 V HN 0.130 nan 8.190 nan 0.000 0.435 143 I N 4.373 124.934 120.570 -0.015 0.000 2.412 143 I HA 0.497 4.666 4.170 -0.000 0.000 0.296 143 I C -0.079 175.982 176.117 -0.094 0.000 0.987 143 I CA -0.475 60.758 61.300 -0.113 0.000 1.180 143 I CB 1.837 39.742 38.000 -0.158 0.000 1.340 143 I HN 0.720 nan 8.210 nan 0.000 0.455 144 M N 7.294 126.819 119.600 -0.125 0.000 2.294 144 M HA 0.554 5.033 4.480 -0.000 0.000 0.335 144 M C -1.854 174.388 176.300 -0.096 0.000 1.079 144 M CA -0.562 54.697 55.300 -0.069 0.000 0.982 144 M CB 1.404 33.988 32.600 -0.027 0.000 1.651 144 M HN 0.463 nan 8.290 nan 0.000 0.437 145 L N 4.505 125.693 121.223 -0.058 0.000 2.333 145 L HA 0.578 4.917 4.340 -0.000 0.000 0.280 145 L C -0.701 176.153 176.870 -0.025 0.000 1.004 145 L CA -0.610 54.197 54.840 -0.055 0.000 0.820 145 L CB 2.034 44.065 42.059 -0.047 0.000 1.247 145 L HN 0.670 nan 8.230 nan 0.000 0.416 146 T N 1.941 116.479 114.554 -0.028 0.000 2.812 146 T HA 0.818 5.168 4.350 -0.000 0.000 0.282 146 T C 0.187 174.876 174.700 -0.019 0.000 0.990 146 T CA -0.464 61.627 62.100 -0.014 0.000 0.960 146 T CB 1.958 70.817 68.868 -0.014 0.000 0.948 146 T HN 0.956 nan 8.240 nan 0.000 0.438 147 G N 2.335 111.128 108.800 -0.013 0.000 2.367 147 G HA2 0.306 4.266 3.960 -0.000 0.000 0.272 147 G HA3 0.306 4.266 3.960 -0.000 0.000 0.272 147 G C -1.604 173.290 174.900 -0.010 0.000 1.271 147 G CA -1.112 43.979 45.100 -0.015 0.000 0.893 147 G HN 0.655 nan 8.290 nan 0.000 0.485 148 R N 0.282 120.776 120.500 -0.010 0.000 2.490 148 R HA 0.512 4.852 4.340 -0.000 0.000 0.280 148 R C 1.614 177.911 176.300 -0.005 0.000 1.077 148 R CA 0.267 56.363 56.100 -0.007 0.000 1.065 148 R CB 1.342 31.637 30.300 -0.008 0.000 1.003 148 R HN 0.720 nan 8.270 nan 0.000 0.470 149 A N 2.144 124.962 122.820 -0.002 0.000 1.917 149 A HA -0.269 4.050 4.320 -0.000 0.000 0.219 149 A C 2.177 179.759 177.584 -0.003 0.000 1.182 149 A CA 2.324 54.360 52.037 -0.001 0.000 0.633 149 A CB -0.763 18.238 19.000 0.000 0.000 0.819 149 A HN 0.889 nan 8.150 nan 0.000 0.448 150 S N -0.253 115.445 115.700 -0.003 0.000 2.353 150 S HA -0.171 4.298 4.470 -0.000 0.000 0.222 150 S C 1.778 176.375 174.600 -0.004 0.000 1.035 150 S CA 1.711 59.909 58.200 -0.004 0.000 1.025 150 S CB -1.247 61.951 63.200 -0.004 0.000 0.902 150 S HN 0.354 nan 8.310 nan 0.000 0.440 151 V N 1.926 121.837 119.914 -0.005 0.000 2.295 151 V HA -0.136 3.984 4.120 -0.000 0.000 0.246 151 V C 2.718 178.808 176.094 -0.008 0.000 1.049 151 V CA 1.735 64.031 62.300 -0.007 0.000 1.024 151 V CB -1.013 30.805 31.823 -0.008 0.000 0.648 151 V HN 0.471 nan 8.190 nan 0.000 0.447 152 V N 0.377 120.286 119.914 -0.009 0.000 2.490 152 V HA -0.258 3.862 4.120 -0.000 0.000 0.250 152 V C 2.588 178.678 176.094 -0.008 0.000 1.061 152 V CA 2.210 64.504 62.300 -0.010 0.000 1.064 152 V CB -0.647 31.172 31.823 -0.007 0.000 0.670 152 V HN 0.681 nan 8.190 nan 0.000 0.461 153 E N 0.864 121.061 120.200 -0.005 0.000 2.072 153 E HA -0.218 4.132 4.350 -0.000 0.000 0.191 153 E C 2.261 178.858 176.600 -0.004 0.000 0.985 153 E CA 1.521 57.919 56.400 -0.004 0.000 0.801 153 E CB -0.290 29.408 29.700 -0.004 0.000 0.750 153 E HN 0.468 nan 8.360 nan 0.000 0.452 154 R N -0.452 120.045 120.500 -0.004 0.000 2.092 154 R HA 0.039 4.378 4.340 -0.000 0.000 0.231 154 R C 2.443 178.742 176.300 -0.002 0.000 1.119 154 R CA 1.317 57.416 56.100 -0.002 0.000 0.970 154 R CB -0.236 30.063 30.300 -0.002 0.000 0.864 154 R HN 0.253 nan 8.270 nan 0.000 0.440 155 L N -0.670 120.550 121.223 -0.005 0.000 2.072 155 L HA -0.124 4.216 4.340 -0.000 0.000 0.205 155 L C 2.146 179.012 176.870 -0.007 0.000 1.079 155 L CA 1.248 56.084 54.840 -0.007 0.000 0.752 155 L CB -0.528 41.520 42.059 -0.018 0.000 0.906 155 L HN 0.223 nan 8.230 nan 0.000 0.436 156 T N -0.672 113.877 114.554 -0.007 0.000 2.684 156 T HA -0.230 4.120 4.350 -0.000 0.000 0.267 156 T C 1.732 176.432 174.700 0.000 0.000 1.036 156 T CA 1.493 63.590 62.100 -0.004 0.000 1.148 156 T CB -0.186 68.680 68.868 -0.004 0.000 0.863 156 T HN 0.343 nan 8.240 nan 0.000 0.436 157 E N 0.172 120.372 120.200 -0.001 0.000 2.070 157 E HA -0.137 4.213 4.350 -0.000 0.000 0.197 157 E C 2.351 178.955 176.600 0.006 0.000 1.004 157 E CA 1.266 57.665 56.400 -0.001 0.000 0.805 157 E CB -0.242 29.456 29.700 -0.003 0.000 0.744 157 E HN 0.234 nan 8.360 nan 0.000 0.451 158 V N 1.120 121.039 119.914 0.009 0.000 2.261 158 V HA -0.272 3.847 4.120 -0.000 0.000 0.246 158 V C 2.255 178.364 176.094 0.025 0.000 1.047 158 V CA 1.676 63.986 62.300 0.017 0.000 1.015 158 V CB -0.426 31.408 31.823 0.018 0.000 0.642 158 V HN 0.276 nan 8.190 nan 0.000 0.446 159 I N -0.254 120.330 120.570 0.023 0.000 2.118 159 I HA -0.371 3.799 4.170 -0.000 0.000 0.241 159 I C 2.718 178.857 176.117 0.037 0.000 1.070 159 I CA 1.901 63.219 61.300 0.030 0.000 1.327 159 I CB -0.436 37.575 38.000 0.020 0.000 1.034 159 I HN 0.376 nan 8.210 nan 0.000 0.405 160 Q N -0.212 119.605 119.800 0.029 0.000 2.167 160 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 160 Q C 2.334 178.367 176.000 0.055 0.000 0.970 160 Q CA 1.085 56.909 55.803 0.036 0.000 0.855 160 Q CB -0.157 28.589 28.738 0.013 0.000 0.911 160 Q HN 0.416 nan 8.270 nan 0.000 0.438 161 R N 0.200 120.725 120.500 0.042 0.000 2.073 161 R HA -0.093 4.247 4.340 -0.000 0.000 0.229 161 R C 2.064 178.413 176.300 0.082 0.000 1.120 161 R CA 1.026 57.158 56.100 0.054 0.000 0.967 161 R CB 0.021 30.339 30.300 0.030 0.000 0.862 161 R HN 0.096 nan 8.270 nan 0.000 0.436 162 V N 1.373 121.324 119.914 0.062 0.000 2.358 162 V HA -0.201 3.919 4.120 -0.000 0.000 0.246 162 V C 1.922 178.054 176.094 0.063 0.000 1.047 162 V CA 2.080 64.414 62.300 0.057 0.000 1.035 162 V CB -0.509 31.342 31.823 0.046 0.000 0.658 162 V HN 0.386 nan 8.190 nan 0.000 0.452 163 D N -0.522 119.921 120.400 0.071 0.000 2.144 163 D HA -0.224 4.416 4.640 -0.000 0.000 0.199 163 D C 2.056 178.404 176.300 0.080 0.000 0.984 163 D CA 1.546 55.586 54.000 0.067 0.000 0.834 163 D CB -0.145 40.695 40.800 0.066 0.000 0.955 163 D HN 0.642 nan 8.370 nan 0.000 0.465 164 H N -0.673 118.405 119.070 0.013 0.000 2.428 164 H HA 0.180 4.736 4.556 -0.000 0.000 0.296 164 H C 1.787 177.121 175.328 0.010 0.000 1.062 164 H CA 1.588 57.642 56.048 0.011 0.000 1.350 164 H CB -0.011 29.757 29.762 0.009 0.000 1.403 164 H HN 0.127 nan 8.280 nan 0.000 0.533 165 A N -0.101 122.753 122.820 0.057 0.000 1.930 165 A HA 0.023 4.342 4.320 -0.000 0.000 0.217 165 A C 2.347 179.910 177.584 -0.033 0.000 1.175 165 A CA 1.107 53.150 52.037 0.010 0.000 0.627 165 A CB -0.971 18.055 19.000 0.044 0.000 0.815 165 A HN 0.523 nan 8.150 nan 0.000 0.443 166 G N -0.885 107.902 108.800 -0.022 0.000 3.234 166 G HA2 0.077 4.037 3.960 -0.000 0.000 0.221 166 G HA3 0.077 4.037 3.960 -0.000 0.000 0.221 166 G C 0.581 175.453 174.900 -0.047 0.000 1.229 166 G CA 0.575 45.661 45.100 -0.024 0.000 0.909 166 G HN 0.440 nan 8.290 nan 0.000 0.510 167 N N -0.004 118.638 118.700 -0.096 0.000 2.241 167 N HA 0.081 4.821 4.740 -0.000 0.000 0.238 167 N C 0.374 175.809 175.510 -0.124 0.000 1.244 167 N CA -0.440 52.541 53.050 -0.116 0.000 0.880 167 N CB 0.246 38.628 38.487 -0.174 0.000 1.179 167 N HN 0.127 nan 8.380 nan 0.000 0.513 168 R N 0.766 121.207 120.500 -0.098 0.000 2.421 168 R HA 0.083 4.423 4.340 -0.000 0.000 0.305 168 R C 0.279 176.549 176.300 -0.050 0.000 1.039 168 R CA 0.223 56.277 56.100 -0.076 0.000 1.003 168 R CB 0.127 30.398 30.300 -0.049 0.000 0.959 168 R HN 0.224 nan 8.270 nan 0.000 0.427 169 T N 0.367 114.894 114.554 -0.045 0.000 2.919 169 T HA 0.142 4.491 4.350 -0.000 0.000 0.302 169 T C 0.167 174.855 174.700 -0.019 0.000 1.031 169 T CA -0.715 61.368 62.100 -0.029 0.000 1.127 169 T CB 1.093 69.947 68.868 -0.023 0.000 0.952 169 T HN 0.474 nan 8.240 nan 0.000 0.540 170 E N 1.117 121.309 120.200 -0.015 0.000 2.227 170 E HA 0.470 4.820 4.350 -0.000 0.000 0.268 170 E C -0.414 176.182 176.600 -0.007 0.000 0.990 170 E CA -0.843 55.551 56.400 -0.010 0.000 0.856 170 E CB 1.550 31.245 29.700 -0.009 0.000 1.159 170 E HN 0.750 nan 8.360 nan 0.000 0.401 171 E N 1.358 121.555 120.200 -0.005 0.000 2.308 171 E HA 0.308 4.657 4.350 -0.000 0.000 0.275 171 E C -1.613 174.985 176.600 -0.002 0.000 0.890 171 E CA -0.646 55.752 56.400 -0.003 0.000 0.754 171 E CB 2.126 31.824 29.700 -0.002 0.000 1.207 171 E HN 0.185 nan 8.360 nan 0.000 0.426 172 V N 5.160 125.073 119.914 -0.002 0.000 2.427 172 V HA 0.443 4.563 4.120 -0.000 0.000 0.286 172 V C -0.014 176.079 176.094 -0.001 0.000 1.034 172 V CA -0.449 61.850 62.300 -0.001 0.000 0.893 172 V CB 1.211 33.033 31.823 -0.001 0.000 0.982 172 V HN 0.542 nan 8.190 nan 0.000 0.452 173 I N 7.387 127.957 120.570 -0.000 0.000 2.448 173 I HA 0.376 4.546 4.170 -0.000 0.000 0.281 173 I C -2.393 173.724 176.117 0.000 0.000 1.027 173 I CA -1.718 59.582 61.300 -0.000 0.000 1.111 173 I CB 2.317 40.317 38.000 0.000 0.000 1.236 173 I HN 0.467 nan 8.210 nan 0.000 0.452 174 P HA 0.357 nan 4.420 nan 0.000 0.277 174 P C -1.109 176.191 177.300 0.000 0.000 1.240 174 P CA -0.343 62.757 63.100 0.000 0.000 0.798 174 P CB 1.325 33.025 31.700 0.000 0.000 0.979 175 L N 2.086 123.309 121.223 0.000 0.000 2.349 175 L HA 0.331 4.671 4.340 -0.000 0.000 0.278 175 L C 0.951 177.821 176.870 0.000 0.000 0.996 175 L CA -0.609 54.232 54.840 0.000 0.000 0.825 175 L CB 1.836 43.896 42.059 0.000 0.000 1.243 175 L HN 0.219 nan 8.230 nan 0.000 0.412 176 D N 1.035 121.435 120.400 0.001 0.000 2.137 176 D HA -0.063 4.577 4.640 -0.000 0.000 0.202 176 D C 1.028 177.328 176.300 0.001 0.000 0.970 176 D CA 1.519 55.519 54.000 0.001 0.000 0.837 176 D CB 0.432 41.232 40.800 0.001 0.000 0.981 176 D HN 0.639 nan 8.370 nan 0.000 0.475 177 N N 0.293 118.994 118.700 0.001 0.000 2.607 177 N HA 0.180 4.920 4.740 -0.000 0.000 0.207 177 N C 0.712 176.222 175.510 0.001 0.000 1.040 177 N CA 0.080 53.130 53.050 0.001 0.000 0.947 177 N CB 0.240 38.728 38.487 0.001 0.000 1.293 177 N HN -0.036 nan 8.380 nan 0.000 0.446 178 A N 0.726 123.546 122.820 0.001 0.000 2.327 178 A HA 0.379 4.699 4.320 -0.000 0.000 0.255 178 A C 0.316 177.900 177.584 0.000 0.000 1.099 178 A CA -0.125 51.912 52.037 0.001 0.000 0.801 178 A CB 0.295 19.295 19.000 0.001 0.000 1.062 178 A HN 0.182 nan 8.150 nan 0.000 0.496 179 S N -0.599 115.101 115.700 0.000 0.000 2.545 179 S HA 0.440 4.910 4.470 -0.000 0.000 0.275 179 S C 1.219 175.819 174.600 0.000 0.000 1.299 179 S CA -0.080 58.120 58.200 0.000 0.000 1.048 179 S CB 0.894 64.094 63.200 0.000 0.000 0.938 179 S HN 1.323 nan 8.310 nan 0.000 0.496 180 A N 4.496 127.316 122.820 0.000 0.000 1.858 180 A HA -0.013 4.307 4.320 -0.000 0.000 0.216 180 A C 2.388 179.972 177.584 0.000 0.000 1.190 180 A CA 2.078 54.115 52.037 0.000 0.000 0.617 180 A CB -1.400 17.600 19.000 0.000 0.000 0.827 180 A HN 0.835 nan 8.150 nan 0.000 0.443 181 S N -0.662 115.038 115.700 0.000 0.000 2.370 181 S HA -0.210 4.260 4.470 -0.000 0.000 0.226 181 S C 1.973 176.573 174.600 0.000 0.000 1.033 181 S CA 1.563 59.763 58.200 0.000 0.000 1.011 181 S CB -0.324 62.877 63.200 0.000 0.000 0.852 181 S HN 0.701 nan 8.310 nan 0.000 0.457 182 E N 0.667 120.867 120.200 0.000 0.000 2.051 182 E HA -0.111 4.239 4.350 -0.000 0.000 0.192 182 E C 2.009 178.609 176.600 0.001 0.000 0.991 182 E CA 1.026 57.427 56.400 0.000 0.000 0.799 182 E CB -0.166 29.534 29.700 0.000 0.000 0.748 182 E HN 0.462 nan 8.360 nan 0.000 0.449 183 I N 0.813 121.383 120.570 0.001 0.000 2.286 183 I HA -0.278 3.892 4.170 -0.000 0.000 0.248 183 I C 2.514 178.631 176.117 0.001 0.000 1.115 183 I CA 0.979 62.279 61.300 0.001 0.000 1.392 183 I CB -0.287 37.714 38.000 0.001 0.000 1.065 183 I HN 0.180 nan 8.210 nan 0.000 0.418 184 A N 0.592 123.413 122.820 0.000 0.000 1.873 184 A HA -0.226 4.094 4.320 -0.000 0.000 0.215 184 A C 2.409 179.994 177.584 0.001 0.000 1.186 184 A CA 1.571 53.608 52.037 0.000 0.000 0.616 184 A CB -0.594 18.406 19.000 0.000 0.000 0.823 184 A HN 0.267 nan 8.150 nan 0.000 0.442 185 R N -0.632 119.868 120.500 0.001 0.000 2.083 185 R HA -0.117 4.223 4.340 -0.000 0.000 0.237 185 R C 2.040 178.341 176.300 0.001 0.000 1.137 185 R CA 1.798 57.898 56.100 0.001 0.000 0.951 185 R CB -0.437 29.863 30.300 0.000 0.000 0.851 185 R HN 0.350 nan 8.270 nan 0.000 0.434 186 V N 0.962 120.877 119.914 0.001 0.000 2.295 186 V HA -0.241 3.879 4.120 -0.000 0.000 0.246 186 V C 2.253 178.348 176.094 0.001 0.000 1.049 186 V CA 1.672 63.972 62.300 0.001 0.000 1.024 186 V CB -0.365 31.458 31.823 0.001 0.000 0.648 186 V HN 0.334 nan 8.190 nan 0.000 0.447 187 L N -0.371 120.853 121.223 0.001 0.000 2.072 187 L HA -0.117 4.223 4.340 -0.000 0.000 0.205 187 L C 2.581 179.452 176.870 0.001 0.000 1.079 187 L CA 1.429 56.270 54.840 0.001 0.000 0.752 187 L CB -0.501 41.559 42.059 0.001 0.000 0.906 187 L HN 0.330 nan 8.230 nan 0.000 0.436 188 E N 0.140 120.340 120.200 0.001 0.000 2.268 188 E HA -0.142 4.207 4.350 -0.000 0.000 0.195 188 E C 2.151 178.751 176.600 0.001 0.000 0.995 188 E CA 0.976 57.377 56.400 0.001 0.000 0.836 188 E CB 0.049 29.750 29.700 0.001 0.000 0.763 188 E HN 0.231 nan 8.360 nan 0.000 0.491 189 S N -0.355 115.346 115.700 0.001 0.000 2.402 189 S HA -0.043 4.427 4.470 -0.000 0.000 0.229 189 S C 1.585 176.186 174.600 0.002 0.000 1.021 189 S CA 0.800 59.001 58.200 0.001 0.000 0.974 189 S CB -0.056 63.145 63.200 0.001 0.000 0.800 189 S HN 0.297 nan 8.310 nan 0.000 0.484 190 L N 0.143 121.367 121.223 0.002 0.000 2.554 190 L HA 0.201 4.541 4.340 -0.000 0.000 0.225 190 L C 1.149 178.021 176.870 0.002 0.000 1.104 190 L CA 0.276 55.117 54.840 0.002 0.000 0.866 190 L CB 0.282 42.342 42.059 0.002 0.000 1.047 190 L HN 0.192 nan 8.230 nan 0.000 0.468 206 I N 2.409 122.979 120.570 -0.000 0.000 2.478 206 I HA 0.607 4.777 4.170 -0.000 0.000 0.287 206 I C -0.294 175.823 176.117 -0.000 0.000 1.042 206 I CA -0.952 60.348 61.300 -0.000 0.000 1.067 206 I CB 2.086 40.086 38.000 0.000 0.000 1.233 206 I HN 0.173 nan 8.210 nan 0.000 0.431 207 V N 4.359 124.273 119.914 -0.001 0.000 2.914 207 V HA 0.792 4.912 4.120 -0.000 0.000 0.314 207 V C 0.121 176.215 176.094 -0.001 0.000 1.084 207 V CA -0.578 61.721 62.300 -0.001 0.000 0.963 207 V CB 2.039 33.861 31.823 -0.001 0.000 1.025 207 V HN 0.826 nan 8.190 nan 0.000 0.432 208 A N 1.707 124.526 122.820 -0.000 0.000 2.288 208 A HA 0.831 5.151 4.320 -0.000 0.000 0.328 208 A C -0.874 176.709 177.584 -0.000 0.000 1.123 208 A CA -0.383 51.654 52.037 -0.000 0.000 0.861 208 A CB 1.238 20.238 19.000 -0.000 0.000 1.272 208 A HN 0.932 nan 8.150 nan 0.000 0.490 209 D N -0.546 119.854 120.400 -0.000 0.000 2.336 209 D HA 0.259 4.899 4.640 -0.000 0.000 0.248 209 D C 0.403 176.703 176.300 -0.000 0.000 1.326 209 D CA -0.308 53.692 54.000 -0.000 0.000 0.973 209 D CB 0.800 41.599 40.800 -0.000 0.000 1.255 209 D HN 0.374 nan 8.370 nan 0.000 0.558 210 E N 2.064 122.263 120.200 -0.000 0.000 2.153 210 E HA -0.151 4.199 4.350 -0.000 0.000 0.194 210 E C 1.669 178.269 176.600 0.000 0.000 0.988 210 E CA 0.478 56.878 56.400 0.000 0.000 0.811 210 E CB 0.142 29.842 29.700 0.000 0.000 0.746 210 E HN 0.498 nan 8.360 nan 0.000 0.466 211 R N 0.052 120.552 120.500 -0.000 0.000 2.196 211 R HA -0.183 4.157 4.340 -0.000 0.000 0.244 211 R C 2.300 178.600 176.300 0.000 0.000 1.121 211 R CA 2.341 58.441 56.100 0.000 0.000 0.930 211 R CB -1.211 29.089 30.300 -0.000 0.000 0.890 211 R HN 0.349 nan 8.270 nan 0.000 0.435 212 T N -2.901 111.653 114.554 0.000 0.000 3.069 212 T HA 0.070 4.420 4.350 -0.000 0.000 0.252 212 T C 0.296 174.996 174.700 0.000 0.000 1.053 212 T CA 0.231 62.331 62.100 0.000 0.000 0.964 212 T CB -0.132 68.736 68.868 -0.000 0.000 1.005 212 T HN 0.321 nan 8.240 nan 0.000 0.532 213 N N 0.942 119.642 118.700 0.000 0.000 2.667 213 N HA -0.174 4.565 4.740 -0.000 0.000 0.263 213 N C -1.084 174.426 175.510 0.000 0.000 1.038 213 N CA 0.663 53.713 53.050 0.000 0.000 0.749 213 N CB -1.327 37.160 38.487 0.000 0.000 0.892 213 N HN 0.573 nan 8.380 nan 0.000 0.546 214 S N -0.798 114.902 115.700 -0.000 0.000 2.632 214 S HA 0.776 5.245 4.470 -0.000 0.000 0.289 214 S C -0.670 173.929 174.600 -0.000 0.000 1.115 214 S CA -0.704 57.496 58.200 -0.000 0.000 0.889 214 S CB 2.567 65.767 63.200 -0.000 0.000 1.116 214 S HN 0.107 nan 8.310 nan 0.000 0.486 215 V N 1.963 121.877 119.914 -0.000 0.000 2.604 215 V HA 0.530 4.649 4.120 -0.000 0.000 0.305 215 V C -1.185 174.909 176.094 -0.001 0.000 1.043 215 V CA -0.612 61.688 62.300 -0.000 0.000 0.888 215 V CB 1.653 33.476 31.823 -0.000 0.000 0.995 215 V HN 0.715 nan 8.190 nan 0.000 0.429 216 I N 4.769 125.339 120.570 -0.001 0.000 2.321 216 I HA 0.432 4.602 4.170 -0.000 0.000 0.291 216 I C -0.195 175.921 176.117 -0.002 0.000 0.998 216 I CA -0.076 61.222 61.300 -0.002 0.000 1.227 216 I CB 1.713 39.712 38.000 -0.002 0.000 1.368 216 I HN 0.248 nan 8.210 nan 0.000 0.466 217 V N 5.507 125.419 119.914 -0.002 0.000 2.409 217 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 217 V C -0.269 175.823 176.094 -0.004 0.000 1.020 217 V CA -0.504 61.795 62.300 -0.002 0.000 0.848 217 V CB 1.712 33.535 31.823 -0.001 0.000 0.990 217 V HN 0.743 nan 8.190 nan 0.000 0.430 218 S N 4.117 119.814 115.700 -0.004 0.000 2.488 218 S HA 0.796 5.266 4.470 -0.000 0.000 0.310 218 S C 0.470 175.065 174.600 -0.008 0.000 1.093 218 S CA -0.122 58.073 58.200 -0.007 0.000 1.129 218 S CB 1.154 64.349 63.200 -0.008 0.000 0.989 218 S HN 1.097 nan 8.310 nan 0.000 0.479 219 G N 2.028 110.822 108.800 -0.009 0.000 2.677 219 G HA2 0.585 4.545 3.960 -0.000 0.000 0.283 219 G HA3 0.585 4.545 3.960 -0.000 0.000 0.283 219 G C -2.158 172.736 174.900 -0.011 0.000 1.221 219 G CA -0.756 44.339 45.100 -0.008 0.000 0.851 219 G HN 0.523 nan 8.290 nan 0.000 0.504 220 D N -0.338 120.061 120.400 -0.002 0.000 2.419 220 D HA 0.460 5.100 4.640 -0.000 0.000 0.234 220 D C -1.985 174.321 176.300 0.010 0.000 1.014 220 D CA -1.609 52.393 54.000 0.003 0.000 0.919 220 D CB 2.254 43.066 40.800 0.019 0.000 1.366 220 D HN 0.118 nan 8.370 nan 0.000 0.490 221 P HA -0.260 nan 4.420 nan 0.000 0.218 221 P C 1.248 178.555 177.300 0.013 0.000 1.152 221 P CA 2.147 65.255 63.100 0.012 0.000 0.857 221 P CB 0.022 31.731 31.700 0.016 0.000 0.787 222 A N -0.285 122.545 122.820 0.017 0.000 1.858 222 A HA -0.155 4.165 4.320 -0.000 0.000 0.216 222 A C 2.360 179.951 177.584 0.012 0.000 1.190 222 A CA 2.667 54.713 52.037 0.015 0.000 0.617 222 A CB -1.787 17.224 19.000 0.019 0.000 0.827 222 A HN 0.225 nan 8.150 nan 0.000 0.443 223 T N -0.405 114.156 114.554 0.012 0.000 2.737 223 T HA -0.092 4.258 4.350 -0.000 0.000 0.265 223 T C 2.078 176.782 174.700 0.006 0.000 1.038 223 T CA 1.377 63.482 62.100 0.009 0.000 1.144 223 T CB -0.232 68.641 68.868 0.009 0.000 0.866 223 T HN 0.458 nan 8.240 nan 0.000 0.434 224 R N 0.874 121.377 120.500 0.005 0.000 2.096 224 R HA -0.084 4.256 4.340 -0.000 0.000 0.235 224 R C 2.374 178.677 176.300 0.004 0.000 1.127 224 R CA 1.422 57.523 56.100 0.003 0.000 0.968 224 R CB -0.352 29.949 30.300 0.002 0.000 0.861 224 R HN 0.302 nan 8.270 nan 0.000 0.440 225 D N 0.795 121.198 120.400 0.005 0.000 2.117 225 D HA -0.144 4.495 4.640 -0.000 0.000 0.197 225 D C 1.515 177.817 176.300 0.004 0.000 0.987 225 D CA 1.410 55.413 54.000 0.005 0.000 0.829 225 D CB 0.153 40.957 40.800 0.006 0.000 0.961 225 D HN 0.070 nan 8.370 nan 0.000 0.460 226 K N -0.758 119.645 120.400 0.005 0.000 2.097 226 K HA -0.083 4.237 4.320 -0.000 0.000 0.205 226 K C 2.073 178.675 176.600 0.004 0.000 1.050 226 K CA 0.745 57.034 56.287 0.004 0.000 0.938 226 K CB -0.099 32.404 32.500 0.005 0.000 0.718 226 K HN 0.169 nan 8.250 nan 0.000 0.442 227 M N 0.667 120.269 119.600 0.003 0.000 2.254 227 M HA -0.083 4.397 4.480 -0.000 0.000 0.265 227 M C 2.035 178.336 176.300 0.002 0.000 1.066 227 M CA 1.238 56.540 55.300 0.003 0.000 1.123 227 M CB 0.103 32.705 32.600 0.002 0.000 1.388 227 M HN -0.051 nan 8.290 nan 0.000 0.425 228 R N -0.473 120.029 120.500 0.002 0.000 2.062 228 R HA -0.098 4.242 4.340 -0.000 0.000 0.231 228 R C 2.267 178.568 176.300 0.002 0.000 1.136 228 R CA 1.683 57.784 56.100 0.002 0.000 0.948 228 R CB -0.154 30.147 30.300 0.002 0.000 0.845 228 R HN 0.344 nan 8.270 nan 0.000 0.430 229 R N 0.275 120.776 120.500 0.002 0.000 2.103 229 R HA -0.182 4.158 4.340 -0.000 0.000 0.242 229 R C 2.322 178.624 176.300 0.002 0.000 1.142 229 R CA 1.328 57.429 56.100 0.002 0.000 0.960 229 R CB -0.524 29.778 30.300 0.002 0.000 0.858 229 R HN 0.166 nan 8.270 nan 0.000 0.439 230 L N 1.085 122.310 121.223 0.002 0.000 2.079 230 L HA -0.160 4.180 4.340 -0.000 0.000 0.210 230 L C 2.002 178.873 176.870 0.002 0.000 1.081 230 L CA 1.606 56.447 54.840 0.002 0.000 0.752 230 L CB -0.263 41.797 42.059 0.002 0.000 0.896 230 L HN 0.126 nan 8.230 nan 0.000 0.433 231 I N -1.355 119.216 120.570 0.002 0.000 2.133 231 I HA -0.255 3.915 4.170 -0.000 0.000 0.238 231 I C 2.504 178.622 176.117 0.001 0.000 1.074 231 I CA 0.675 61.975 61.300 0.001 0.000 1.342 231 I CB -0.414 37.587 38.000 0.001 0.000 1.053 231 I HN 0.170 nan 8.210 nan 0.000 0.404 232 R N 0.998 121.499 120.500 0.001 0.000 2.113 232 R HA -0.197 4.142 4.340 -0.000 0.000 0.244 232 R C 2.257 178.557 176.300 0.001 0.000 1.142 232 R CA 1.580 57.681 56.100 0.001 0.000 0.953 232 R CB -1.098 29.203 30.300 0.001 0.000 0.860 232 R HN 0.428 nan 8.270 nan 0.000 0.438 233 R N 0.418 120.919 120.500 0.001 0.000 2.120 233 R HA -0.037 4.303 4.340 -0.000 0.000 0.234 233 R C 2.367 178.668 176.300 0.001 0.000 1.123 233 R CA 1.010 57.111 56.100 0.001 0.000 0.975 233 R CB -0.365 29.935 30.300 0.001 0.000 0.866 233 R HN 0.204 nan 8.270 nan 0.000 0.446 234 L N 0.151 121.375 121.223 0.001 0.000 2.465 234 L HA -0.053 4.287 4.340 -0.000 0.000 0.224 234 L C 0.726 177.596 176.870 0.001 0.000 1.145 234 L CA 0.392 55.233 54.840 0.001 0.000 0.834 234 L CB -0.207 41.852 42.059 0.001 0.000 0.944 234 L HN 0.091 nan 8.230 nan 0.000 0.451 235 D N 0.000 120.401 120.400 0.001 0.000 6.856 235 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 235 D CA 0.000 54.001 54.000 0.001 0.000 0.868 235 D CB 0.000 40.800 40.800 0.001 0.000 0.688 235 D HN 0.000 nan 8.370 nan 0.000 0.683