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 3go1_1_L DATA FIRST_RESID 1 DATA SEQUENCE SYVLTQPPSX VSVSPGQTAR ITcSAEALSN QYAYWYRQRP GQAPLLIIYK DATA SEQUENCE DTKRPSGIPE RFSGSTSGTT VTLTISGVQA EDEADYYcQS ADSSDYVFGG DATA SEQUENCE GTKVTLGQPK ANPTVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DGSPVKAGVE TTKPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.735 174.600 0.225 0.000 1.055 1 S CA 0.000 58.283 58.200 0.138 0.000 1.107 1 S CB 0.000 63.234 63.200 0.056 0.000 0.593 2 Y N 0.536 120.843 120.300 0.011 0.000 2.624 2 Y HA 0.825 5.338 4.550 -0.061 0.000 0.334 2 Y C -1.853 174.058 175.900 0.019 0.000 1.155 2 Y CA -1.139 56.966 58.100 0.009 0.000 1.046 2 Y CB 0.688 39.147 38.460 -0.002 0.000 1.316 2 Y HN 0.430 nan 8.280 nan 0.000 0.457 3 V N 3.285 123.242 119.914 0.071 0.000 2.656 3 V HA 0.468 4.552 4.120 -0.061 0.000 0.307 3 V C -0.571 175.590 176.094 0.111 0.000 1.051 3 V CA -0.923 61.380 62.300 0.006 0.000 0.893 3 V CB 1.917 33.753 31.823 0.022 0.000 0.999 3 V HN 0.768 nan 8.190 nan 0.000 0.426 4 L N 3.694 124.971 121.223 0.090 0.000 2.264 4 L HA 0.496 4.799 4.340 -0.061 0.000 0.289 4 L C 0.080 177.006 176.870 0.094 0.000 1.044 4 L CA -0.112 54.797 54.840 0.114 0.000 0.807 4 L CB 1.514 43.640 42.059 0.111 0.000 1.192 4 L HN 0.620 nan 8.230 nan 0.000 0.425 5 T N 3.457 118.065 114.554 0.090 0.000 2.753 5 T HA 0.380 4.693 4.350 -0.061 0.000 0.297 5 T C -0.313 174.447 174.700 0.099 0.000 0.981 5 T CA -0.613 61.538 62.100 0.086 0.000 0.956 5 T CB 0.864 69.776 68.868 0.073 0.000 0.936 5 T HN 0.590 nan 8.240 nan 0.000 0.463 6 Q N 2.858 122.723 119.800 0.108 0.000 2.394 6 Q HA 0.641 4.944 4.340 -0.061 0.000 0.273 6 Q C -2.950 173.112 176.000 0.103 0.000 1.089 6 Q CA -2.577 53.305 55.803 0.132 0.000 0.812 6 Q CB 1.610 30.459 28.738 0.184 0.000 1.353 6 Q HN 0.235 nan 8.270 nan 0.000 0.438 7 P HA 0.082 nan 4.420 nan 0.000 0.268 7 P C -2.063 175.277 177.300 0.065 0.000 1.205 7 P CA -1.068 62.074 63.100 0.071 0.000 0.771 7 P CB 0.611 32.349 31.700 0.062 0.000 0.858 8 P HA -0.033 nan 4.420 nan 0.000 0.229 8 P C 0.559 177.887 177.300 0.046 0.000 1.160 8 P CA 0.935 64.061 63.100 0.045 0.000 0.777 8 P CB 0.535 32.260 31.700 0.042 0.000 0.814 12 S N 3.287 118.996 115.700 0.015 0.000 2.454 12 S HA 0.920 5.354 4.470 -0.061 0.000 0.306 12 S C -0.391 174.212 174.600 0.004 0.000 1.100 12 S CA -0.686 57.526 58.200 0.021 0.000 1.087 12 S CB 1.888 65.106 63.200 0.030 0.000 1.019 12 S HN 1.134 nan 8.310 nan 0.000 0.480 13 V N 0.175 120.091 119.914 0.003 0.000 3.114 13 V HA 0.753 4.837 4.120 -0.061 0.000 0.308 13 V C -0.218 175.874 176.094 -0.003 0.000 1.168 13 V CA -0.949 61.345 62.300 -0.011 0.000 1.015 13 V CB 1.704 33.505 31.823 -0.037 0.000 1.050 13 V HN 0.662 nan 8.190 nan 0.000 0.433 14 S N 2.213 117.908 115.700 -0.009 0.000 2.632 14 S HA 0.636 5.069 4.470 -0.061 0.000 0.271 14 S C -2.571 172.018 174.600 -0.018 0.000 1.260 14 S CA -0.904 57.292 58.200 -0.006 0.000 1.010 14 S CB 1.058 64.255 63.200 -0.006 0.000 0.965 14 S HN 0.802 nan 8.310 nan 0.000 0.534 15 P HA 0.188 nan 4.420 nan 0.000 0.265 15 P C 0.925 178.206 177.300 -0.032 0.000 1.193 15 P CA 0.958 64.043 63.100 -0.026 0.000 0.765 15 P CB 0.187 31.874 31.700 -0.022 0.000 0.823 16 G N 1.205 109.980 108.800 -0.042 0.000 2.225 16 G HA2 -0.257 3.666 3.960 -0.061 0.000 0.254 16 G HA3 -0.257 3.666 3.960 -0.061 0.000 0.254 16 G C 0.285 175.152 174.900 -0.055 0.000 0.988 16 G CA -0.134 44.938 45.100 -0.046 0.000 0.625 16 G HN 0.570 nan 8.290 nan 0.000 0.527 17 Q N 0.124 119.891 119.800 -0.055 0.000 2.308 17 Q HA 0.567 4.870 4.340 -0.061 0.000 0.207 17 Q C -0.243 175.705 176.000 -0.086 0.000 1.035 17 Q CA 0.200 55.966 55.803 -0.061 0.000 1.008 17 Q CB 0.656 29.365 28.738 -0.049 0.000 1.168 17 Q HN 0.209 nan 8.270 nan 0.000 0.565 18 T N 0.900 115.399 114.554 -0.090 0.000 2.758 18 T HA 0.508 4.822 4.350 -0.061 0.000 0.285 18 T C -0.779 173.848 174.700 -0.123 0.000 0.981 18 T CA -0.563 61.466 62.100 -0.119 0.000 0.965 18 T CB 1.058 69.859 68.868 -0.110 0.000 0.927 18 T HN 0.579 nan 8.240 nan 0.000 0.448 19 A N 4.290 127.013 122.820 -0.161 0.000 2.309 19 A HA 0.720 5.003 4.320 -0.061 0.000 0.298 19 A C 0.117 177.583 177.584 -0.197 0.000 1.165 19 A CA -0.702 51.234 52.037 -0.167 0.000 0.821 19 A CB 0.514 19.396 19.000 -0.197 0.000 1.102 19 A HN 0.818 nan 8.150 nan 0.000 0.500 20 R N 1.792 122.197 120.500 -0.160 0.000 2.451 20 R HA 0.524 4.828 4.340 -0.061 0.000 0.307 20 R C -1.480 174.736 176.300 -0.141 0.000 0.965 20 R CA -0.214 55.789 56.100 -0.162 0.000 0.865 20 R CB 1.752 31.987 30.300 -0.108 0.000 1.174 20 R HN 0.705 nan 8.270 nan 0.000 0.455 21 I N 2.652 123.101 120.570 -0.202 0.000 2.362 21 I HA 0.258 4.392 4.170 -0.061 0.000 0.289 21 I C 0.445 176.566 176.117 0.007 0.000 0.994 21 I CA -0.650 60.582 61.300 -0.113 0.000 1.158 21 I CB 2.070 39.959 38.000 -0.185 0.000 1.315 21 I HN 0.578 nan 8.210 nan 0.000 0.451 22 T N 2.064 116.696 114.554 0.130 0.000 2.907 22 T HA 0.547 4.860 4.350 -0.061 0.000 0.284 22 T C -0.582 174.312 174.700 0.322 0.000 1.004 22 T CA -0.710 61.517 62.100 0.211 0.000 1.063 22 T CB 1.802 70.742 68.868 0.119 0.000 0.992 22 T HN 0.665 nan 8.240 nan 0.000 0.483 23 c N 3.336 122.132 118.600 0.326 0.000 2.481 23 c HA 0.843 5.377 4.570 -0.061 0.000 0.324 23 c C -0.436 173.729 174.090 0.123 0.000 1.170 23 c CA -0.198 56.251 56.329 0.201 0.000 1.361 23 c CB 0.385 42.938 42.510 0.071 0.000 1.977 23 c HN 1.263 nan 8.230 nan 0.000 0.459 24 S N 4.261 120.016 115.700 0.092 0.000 2.541 24 S HA 0.964 5.397 4.470 -0.061 0.000 0.280 24 S C -0.804 173.836 174.600 0.066 0.000 1.112 24 S CA -0.045 58.196 58.200 0.070 0.000 0.925 24 S CB 1.799 65.038 63.200 0.065 0.000 1.067 24 S HN 2.199 nan 8.310 nan 0.000 0.479 25 A N 1.674 124.524 122.820 0.050 0.000 2.594 25 A HA 0.655 4.939 4.320 -0.061 0.000 0.296 25 A C 0.376 177.969 177.584 0.015 0.000 1.056 25 A CA -0.629 51.443 52.037 0.058 0.000 0.693 25 A CB 0.740 19.808 19.000 0.113 0.000 1.278 25 A HN 0.658 nan 8.150 nan 0.000 0.408 26 E N 0.788 120.998 120.200 0.015 0.000 2.160 26 E HA -0.180 4.133 4.350 -0.061 0.000 0.195 26 E C 2.159 178.724 176.600 -0.060 0.000 0.991 26 E CA 1.575 57.967 56.400 -0.014 0.000 0.810 26 E CB -0.314 29.385 29.700 -0.001 0.000 0.742 26 E HN 0.833 nan 8.360 nan 0.000 0.466 27 A N 0.951 123.716 122.820 -0.093 0.000 2.019 27 A HA -0.122 4.161 4.320 -0.061 0.000 0.219 27 A C 2.253 179.697 177.584 -0.233 0.000 1.164 27 A CA 0.844 52.739 52.037 -0.238 0.000 0.644 27 A CB -0.587 18.095 19.000 -0.531 0.000 0.805 27 A HN 0.210 nan 8.150 nan 0.000 0.449 28 L N 0.640 121.774 121.223 -0.149 0.000 2.465 28 L HA -0.124 4.180 4.340 -0.061 0.000 0.224 28 L C 2.780 179.577 176.870 -0.122 0.000 1.145 28 L CA 1.011 55.775 54.840 -0.128 0.000 0.834 28 L CB -0.419 41.602 42.059 -0.064 0.000 0.944 28 L HN 0.632 nan 8.230 nan 0.000 0.451 29 S N 0.922 116.556 115.700 -0.110 0.000 2.382 29 S HA -0.149 4.284 4.470 -0.061 0.000 0.228 29 S C 1.414 175.933 174.600 -0.136 0.000 1.027 29 S CA 1.378 59.518 58.200 -0.100 0.000 0.991 29 S CB -0.363 62.791 63.200 -0.076 0.000 0.823 29 S HN 0.662 nan 8.310 nan 0.000 0.469 30 N N 0.440 119.041 118.700 -0.166 0.000 2.238 30 N HA 0.218 4.921 4.740 -0.061 0.000 0.235 30 N C -0.485 174.867 175.510 -0.263 0.000 1.209 30 N CA -0.390 52.540 53.050 -0.200 0.000 0.879 30 N CB -0.010 38.385 38.487 -0.154 0.000 1.136 30 N HN 0.501 nan 8.380 nan 0.000 0.517 31 Q N -0.013 119.624 119.800 -0.272 0.000 2.394 31 Q HA 0.377 4.680 4.340 -0.061 0.000 0.273 31 Q C -1.176 174.670 176.000 -0.256 0.000 1.089 31 Q CA -0.783 54.857 55.803 -0.273 0.000 0.812 31 Q CB 2.130 30.709 28.738 -0.266 0.000 1.353 31 Q HN 0.216 nan 8.270 nan 0.000 0.438 32 Y N 0.308 120.531 120.300 -0.129 0.000 2.326 32 Y HA 0.413 4.926 4.550 -0.061 0.000 0.333 32 Y C 0.396 176.106 175.900 -0.317 0.000 1.240 32 Y CA -0.494 57.464 58.100 -0.237 0.000 1.365 32 Y CB 0.943 39.226 38.460 -0.294 0.000 1.289 32 Y HN 0.604 nan 8.280 nan 0.000 0.548 33 A N 2.537 125.213 122.820 -0.238 0.000 2.330 33 A HA 0.792 5.075 4.320 -0.061 0.000 0.329 33 A C -1.927 175.278 177.584 -0.630 0.000 1.135 33 A CA -0.555 51.293 52.037 -0.314 0.000 0.817 33 A CB 0.664 19.527 19.000 -0.228 0.000 1.269 33 A HN 0.689 nan 8.150 nan 0.000 0.469 34 Y N -1.348 118.837 120.300 -0.191 0.000 2.492 34 Y HA 0.538 5.052 4.550 -0.061 0.000 0.346 34 Y C -1.065 174.654 175.900 -0.301 0.000 0.997 34 Y CA -0.379 57.632 58.100 -0.147 0.000 1.025 34 Y CB 1.776 40.210 38.460 -0.043 0.000 1.263 34 Y HN 0.768 nan 8.280 nan 0.000 0.454 35 W N 2.331 123.620 121.300 -0.019 0.000 2.632 35 W HA 0.673 5.295 4.660 -0.062 0.000 0.328 35 W C -1.498 174.906 176.519 -0.192 0.000 1.044 35 W CA -0.775 56.598 57.345 0.047 0.000 1.225 35 W CB 1.373 30.901 29.460 0.114 0.000 1.396 35 W HN 0.343 nan 8.180 nan 0.000 0.499 36 Y N 1.461 122.107 120.300 0.576 0.000 2.462 36 Y HA 0.503 5.016 4.550 -0.061 0.000 0.346 36 Y C 0.027 176.132 175.900 0.342 0.000 0.976 36 Y CA -1.543 56.794 58.100 0.395 0.000 1.044 36 Y CB 1.937 40.600 38.460 0.338 0.000 1.230 36 Y HN 0.248 nan 8.280 nan 0.000 0.455 37 R N 2.496 123.155 120.500 0.265 0.000 2.393 37 R HA 0.410 4.713 4.340 -0.061 0.000 0.310 37 R C -1.239 175.048 176.300 -0.021 0.000 0.968 37 R CA -0.584 55.453 56.100 -0.104 0.000 0.867 37 R CB 1.202 31.385 30.300 -0.195 0.000 1.124 37 R HN 0.872 nan 8.270 nan 0.000 0.450 38 Q N 4.484 124.243 119.800 -0.068 0.000 2.309 38 Q HA 0.297 4.601 4.340 -0.061 0.000 0.270 38 Q C -1.042 174.931 176.000 -0.044 0.000 1.023 38 Q CA -0.736 55.070 55.803 0.004 0.000 0.758 38 Q CB 1.403 30.207 28.738 0.110 0.000 1.247 38 Q HN 0.567 nan 8.270 nan 0.000 0.455 39 R N 3.364 123.839 120.500 -0.042 0.000 2.531 39 R HA 0.373 4.676 4.340 -0.061 0.000 0.273 39 R C -2.291 173.997 176.300 -0.020 0.000 1.070 39 R CA -1.732 54.347 56.100 -0.035 0.000 1.112 39 R CB 0.351 30.632 30.300 -0.031 0.000 1.049 39 R HN 0.465 nan 8.270 nan 0.000 0.508 40 P HA -0.057 nan 4.420 nan 0.000 0.262 40 P C 0.208 177.495 177.300 -0.022 0.000 1.182 40 P CA 1.023 64.111 63.100 -0.019 0.000 0.761 40 P CB 0.447 32.124 31.700 -0.037 0.000 0.795 41 G N 1.428 110.218 108.800 -0.017 0.000 2.198 41 G HA2 -0.277 3.646 3.960 -0.061 0.000 0.260 41 G HA3 -0.277 3.646 3.960 -0.061 0.000 0.260 41 G C -0.063 174.822 174.900 -0.024 0.000 1.025 41 G CA 0.040 45.128 45.100 -0.020 0.000 0.769 41 G HN 0.647 nan 8.290 nan 0.000 0.507 42 Q N -1.041 118.743 119.800 -0.027 0.000 2.421 42 Q HA 0.726 5.029 4.340 -0.061 0.000 0.280 42 Q C 0.190 176.167 176.000 -0.038 0.000 1.085 42 Q CA -0.322 55.464 55.803 -0.028 0.000 0.807 42 Q CB 1.754 30.478 28.738 -0.023 0.000 1.405 42 Q HN 0.995 nan 8.270 nan 0.000 0.419 43 A N 2.935 125.731 122.820 -0.039 0.000 2.386 43 A HA 0.500 4.783 4.320 -0.061 0.000 0.248 43 A C -2.308 175.257 177.584 -0.032 0.000 1.082 43 A CA -0.873 51.133 52.037 -0.052 0.000 0.789 43 A CB -0.312 18.661 19.000 -0.044 0.000 1.025 43 A HN 0.487 nan 8.150 nan 0.000 0.490 44 P HA 0.333 nan 4.420 nan 0.000 0.270 44 P C -0.886 176.481 177.300 0.112 0.000 1.223 44 P CA -0.164 62.954 63.100 0.029 0.000 0.785 44 P CB 0.437 32.104 31.700 -0.055 0.000 0.923 45 L N 2.910 124.240 121.223 0.178 0.000 2.356 45 L HA 0.448 4.751 4.340 -0.061 0.000 0.277 45 L C -1.077 175.933 176.870 0.233 0.000 0.996 45 L CA -1.010 53.924 54.840 0.157 0.000 0.822 45 L CB 1.293 43.382 42.059 0.050 0.000 1.256 45 L HN 0.115 nan 8.230 nan 0.000 0.413 46 L N 6.306 127.654 121.223 0.208 0.000 2.477 46 L HA 0.237 4.540 4.340 -0.061 0.000 0.272 46 L C 0.695 177.566 176.870 0.002 0.000 1.157 46 L CA 0.865 55.716 54.840 0.019 0.000 0.889 46 L CB 0.354 42.440 42.059 0.045 0.000 1.158 46 L HN 0.792 nan 8.230 nan 0.000 0.473 47 I N 2.612 123.175 120.570 -0.012 0.000 3.883 47 I HA 0.374 4.507 4.170 -0.061 0.000 0.305 47 I C -0.039 176.120 176.117 0.069 0.000 1.247 47 I CA -0.026 61.270 61.300 -0.007 0.000 1.350 47 I CB 0.443 38.402 38.000 -0.068 0.000 1.194 47 I HN 0.256 nan 8.210 nan 0.000 0.441 48 I N 2.073 122.730 120.570 0.144 0.000 2.569 48 I HA 0.382 4.515 4.170 -0.061 0.000 0.290 48 I C -1.272 174.962 176.117 0.195 0.000 1.088 48 I CA -0.688 60.708 61.300 0.160 0.000 1.047 48 I CB 1.973 40.127 38.000 0.257 0.000 1.237 48 I HN 0.194 nan 8.210 nan 0.000 0.421 49 Y N 2.891 123.213 120.300 0.037 0.000 2.536 49 Y HA 0.585 5.098 4.550 -0.061 0.000 0.347 49 Y C 0.227 175.987 175.900 -0.233 0.000 1.000 49 Y CA -1.461 56.650 58.100 0.017 0.000 1.051 49 Y CB 1.287 39.850 38.460 0.172 0.000 1.259 49 Y HN 0.564 nan 8.280 nan 0.000 0.468 50 K N 3.577 123.660 120.400 -0.528 0.000 3.278 50 K HA -0.303 3.980 4.320 -0.061 0.000 0.270 50 K C -0.524 175.868 176.600 -0.347 0.000 0.955 50 K CA 1.143 56.984 56.287 -0.744 0.000 0.723 50 K CB -1.330 30.663 32.500 -0.845 0.000 1.382 50 K HN 0.984 nan 8.250 nan 0.000 0.461 51 D N -2.745 117.522 120.400 -0.221 0.000 3.322 51 D HA -0.238 4.365 4.640 -0.061 0.000 0.190 51 D C 1.114 177.404 176.300 -0.015 0.000 1.485 51 D CA 2.893 56.877 54.000 -0.027 0.000 2.184 51 D CB -1.142 39.698 40.800 0.066 0.000 1.315 51 D HN 0.661 nan 8.370 nan 0.000 0.435 52 T N -3.667 110.816 114.554 -0.118 0.000 3.041 52 T HA 0.193 4.506 4.350 -0.061 0.000 0.276 52 T C 0.346 174.925 174.700 -0.201 0.000 0.948 52 T CA -0.372 61.663 62.100 -0.108 0.000 0.885 52 T CB 1.113 69.938 68.868 -0.073 0.000 1.175 52 T HN -0.061 nan 8.240 nan 0.000 0.529 53 K N 2.143 122.294 120.400 -0.416 0.000 2.172 53 K HA 0.526 4.810 4.320 -0.061 0.000 0.276 53 K C -0.312 175.985 176.600 -0.505 0.000 1.013 53 K CA -0.387 55.532 56.287 -0.615 0.000 0.913 53 K CB 1.840 33.614 32.500 -1.211 0.000 1.055 53 K HN 0.281 nan 8.250 nan 0.000 0.461 54 R N 2.415 122.794 120.500 -0.201 0.000 2.346 54 R HA 0.327 4.631 4.340 -0.061 0.000 0.311 54 R C -2.155 174.258 176.300 0.189 0.000 0.983 54 R CA -1.782 54.323 56.100 0.009 0.000 0.880 54 R CB 0.820 31.136 30.300 0.026 0.000 1.100 54 R HN 0.347 nan 8.270 nan 0.000 0.453 55 P HA 0.057 nan 4.420 nan 0.000 0.270 55 P C 0.211 177.574 177.300 0.105 0.000 1.223 55 P CA -0.067 63.157 63.100 0.206 0.000 0.785 55 P CB 0.737 32.512 31.700 0.125 0.000 0.923 56 S N 1.146 116.892 115.700 0.076 0.000 2.387 56 S HA -0.142 4.292 4.470 -0.061 0.000 0.230 56 S C 1.993 176.614 174.600 0.036 0.000 1.035 56 S CA 1.885 60.116 58.200 0.050 0.000 1.014 56 S CB -1.053 62.169 63.200 0.036 0.000 0.836 56 S HN 0.786 nan 8.310 nan 0.000 0.466 57 G N 0.538 109.353 108.800 0.025 0.000 2.744 57 G HA2 0.119 4.043 3.960 -0.061 0.000 0.211 57 G HA3 0.119 4.043 3.960 -0.061 0.000 0.211 57 G C 0.352 175.254 174.900 0.003 0.000 1.143 57 G CA -0.016 45.092 45.100 0.013 0.000 0.788 57 G HN 0.314 nan 8.290 nan 0.000 0.534 58 I N 2.441 123.013 120.570 0.004 0.000 2.315 58 I HA 0.284 4.418 4.170 -0.061 0.000 0.291 58 I C -2.003 174.152 176.117 0.063 0.000 1.006 58 I CA -3.379 57.907 61.300 -0.024 0.000 1.265 58 I CB 0.953 38.915 38.000 -0.063 0.000 1.387 58 I HN -0.067 nan 8.210 nan 0.000 0.475 59 P HA 0.218 nan 4.420 nan 0.000 0.274 59 P C 0.389 177.810 177.300 0.202 0.000 1.246 59 P CA -0.342 62.861 63.100 0.173 0.000 0.795 59 P CB 1.216 33.040 31.700 0.206 0.000 1.006 60 E N 0.488 120.753 120.200 0.108 0.000 2.333 60 E HA -0.179 4.135 4.350 -0.061 0.000 0.198 60 E C 1.866 178.488 176.600 0.036 0.000 1.007 60 E CA 0.632 57.071 56.400 0.065 0.000 0.845 60 E CB -0.119 29.597 29.700 0.027 0.000 0.766 60 E HN 0.491 nan 8.360 nan 0.000 0.507 61 R N 0.383 120.893 120.500 0.016 0.000 2.241 61 R HA -0.072 4.232 4.340 -0.061 0.000 0.224 61 R C 0.208 176.338 176.300 -0.283 0.000 1.101 61 R CA 0.679 56.692 56.100 -0.145 0.000 0.995 61 R CB -0.382 29.788 30.300 -0.217 0.000 0.870 61 R HN -0.046 nan 8.270 nan 0.000 0.463 62 F N 2.433 122.352 119.950 -0.052 0.000 2.371 62 F HA 0.255 4.745 4.527 -0.061 0.000 0.363 62 F C 0.177 175.923 175.800 -0.090 0.000 1.122 62 F CA -0.645 57.309 58.000 -0.078 0.000 1.129 62 F CB 1.497 40.476 39.000 -0.036 0.000 1.173 62 F HN 0.032 nan 8.300 nan 0.000 0.489 63 S N 1.807 117.503 115.700 -0.007 0.000 2.521 63 S HA 0.875 5.309 4.470 -0.061 0.000 0.295 63 S C -0.398 174.146 174.600 -0.092 0.000 1.098 63 S CA -0.877 57.299 58.200 -0.039 0.000 0.999 63 S CB 1.741 64.907 63.200 -0.057 0.000 1.034 63 S HN 0.774 nan 8.310 nan 0.000 0.483 64 G N 1.151 109.915 108.800 -0.060 0.000 2.379 64 G HA2 0.624 4.547 3.960 -0.061 0.000 0.327 64 G HA3 0.624 4.547 3.960 -0.061 0.000 0.327 64 G C -0.488 174.408 174.900 -0.006 0.000 1.145 64 G CA -0.701 44.376 45.100 -0.038 0.000 0.905 64 G HN 1.269 nan 8.290 nan 0.000 0.466 65 S N -0.305 115.409 115.700 0.022 0.000 2.599 65 S HA 0.817 5.250 4.470 -0.061 0.000 0.287 65 S C -0.648 173.990 174.600 0.063 0.000 1.105 65 S CA -0.803 57.412 58.200 0.024 0.000 0.899 65 S CB 2.273 65.472 63.200 -0.002 0.000 1.100 65 S HN 0.822 nan 8.310 nan 0.000 0.482 66 T N 0.075 114.654 114.554 0.041 0.000 2.861 66 T HA 0.698 5.011 4.350 -0.061 0.000 0.287 66 T C -1.237 173.475 174.700 0.020 0.000 1.003 66 T CA -0.394 61.731 62.100 0.041 0.000 0.977 66 T CB 1.416 70.302 68.868 0.030 0.000 0.996 66 T HN 0.862 nan 8.240 nan 0.000 0.448 67 S N 3.513 119.225 115.700 0.020 0.000 2.571 67 S HA 0.592 5.025 4.470 -0.061 0.000 0.238 67 S C 0.782 175.385 174.600 0.003 0.000 1.153 67 S CA 0.532 58.737 58.200 0.008 0.000 1.141 67 S CB -0.229 62.977 63.200 0.011 0.000 1.133 67 S HN 1.689 nan 8.310 nan 0.000 0.464 68 G N 3.845 112.639 108.800 -0.009 0.000 2.602 68 G HA2 -0.374 3.550 3.960 -0.061 0.000 0.310 68 G HA3 -0.374 3.550 3.960 -0.061 0.000 0.310 68 G C 0.907 175.796 174.900 -0.018 0.000 1.183 68 G CA 1.175 46.266 45.100 -0.016 0.000 0.979 68 G HN 1.662 nan 8.290 nan 0.000 0.545 69 T N -1.668 112.881 114.554 -0.008 0.000 3.163 69 T HA 0.531 4.844 4.350 -0.061 0.000 0.252 69 T C 0.508 175.217 174.700 0.015 0.000 1.056 69 T CA 1.295 63.391 62.100 -0.007 0.000 0.947 69 T CB 0.225 69.091 68.868 -0.003 0.000 1.016 69 T HN 0.829 nan 8.240 nan 0.000 0.554 70 T N 2.486 117.056 114.554 0.027 0.000 2.848 70 T HA 0.623 4.937 4.350 -0.061 0.000 0.285 70 T C -0.294 174.454 174.700 0.081 0.000 0.995 70 T CA -0.733 61.402 62.100 0.058 0.000 0.970 70 T CB 1.957 70.860 68.868 0.057 0.000 0.976 70 T HN 0.344 nan 8.240 nan 0.000 0.441 71 V N 0.839 120.835 119.914 0.137 0.000 2.769 71 V HA 0.941 5.024 4.120 -0.061 0.000 0.312 71 V C -0.348 175.941 176.094 0.326 0.000 1.058 71 V CA -0.616 61.816 62.300 0.220 0.000 0.952 71 V CB 1.846 33.823 31.823 0.258 0.000 1.019 71 V HN 0.839 nan 8.190 nan 0.000 0.445 72 T N 4.877 119.581 114.554 0.250 0.000 2.879 72 T HA 0.555 4.869 4.350 -0.061 0.000 0.290 72 T C -0.863 173.741 174.700 -0.161 0.000 0.993 72 T CA -0.212 61.939 62.100 0.085 0.000 0.975 72 T CB 1.358 70.229 68.868 0.006 0.000 0.981 72 T HN 0.883 nan 8.240 nan 0.000 0.439 73 L N 3.857 124.707 121.223 -0.621 0.000 2.265 73 L HA 0.587 4.890 4.340 -0.061 0.000 0.288 73 L C -0.233 176.335 176.870 -0.503 0.000 1.058 73 L CA 0.350 54.650 54.840 -0.901 0.000 0.809 73 L CB 0.811 41.826 42.059 -1.739 0.000 1.179 73 L HN 0.591 nan 8.230 nan 0.000 0.429 74 T N 6.905 121.253 114.554 -0.343 0.000 2.770 74 T HA 0.570 4.883 4.350 -0.061 0.000 0.283 74 T C -0.151 174.372 174.700 -0.294 0.000 0.988 74 T CA -0.065 61.876 62.100 -0.266 0.000 0.957 74 T CB 0.531 69.289 68.868 -0.182 0.000 0.930 74 T HN 0.420 nan 8.240 nan 0.000 0.443 75 I N 3.530 123.893 120.570 -0.345 0.000 2.382 75 I HA 0.323 4.456 4.170 -0.061 0.000 0.285 75 I C 0.649 176.553 176.117 -0.354 0.000 1.007 75 I CA -0.715 60.304 61.300 -0.469 0.000 1.142 75 I CB 1.292 38.969 38.000 -0.539 0.000 1.289 75 I HN 0.591 nan 8.210 nan 0.000 0.453 76 S N 3.667 119.169 115.700 -0.331 0.000 2.616 76 S HA 0.664 5.098 4.470 -0.061 0.000 0.277 76 S C 0.882 175.352 174.600 -0.217 0.000 1.234 76 S CA -0.006 58.060 58.200 -0.224 0.000 1.028 76 S CB 1.610 64.710 63.200 -0.167 0.000 0.988 76 S HN 1.160 nan 8.310 nan 0.000 0.522 77 G N 0.692 109.403 108.800 -0.149 0.000 2.314 77 G HA2 -0.188 3.735 3.960 -0.061 0.000 0.292 77 G HA3 -0.188 3.735 3.960 -0.061 0.000 0.292 77 G C -0.073 174.755 174.900 -0.120 0.000 1.059 77 G CA -0.058 44.973 45.100 -0.115 0.000 0.982 77 G HN 1.143 nan 8.290 nan 0.000 0.505 78 V N 0.994 120.834 119.914 -0.123 0.000 2.529 78 V HA 0.288 4.371 4.120 -0.061 0.000 0.292 78 V C 0.591 176.650 176.094 -0.058 0.000 1.028 78 V CA 0.314 62.551 62.300 -0.105 0.000 1.074 78 V CB 1.291 33.052 31.823 -0.103 0.000 0.958 78 V HN 0.580 nan 8.190 nan 0.000 0.481 79 Q N 2.754 122.533 119.800 -0.034 0.000 2.633 79 Q HA 0.599 4.902 4.340 -0.061 0.000 0.292 79 Q C 1.198 177.197 176.000 -0.001 0.000 1.089 79 Q CA -0.181 55.611 55.803 -0.019 0.000 0.811 79 Q CB 1.681 30.410 28.738 -0.016 0.000 1.472 79 Q HN 0.618 nan 8.270 nan 0.000 0.464 80 A N 0.469 123.280 122.820 -0.015 0.000 1.986 80 A HA -0.226 4.057 4.320 -0.061 0.000 0.220 80 A C 1.474 179.063 177.584 0.009 0.000 1.171 80 A CA 2.117 54.143 52.037 -0.019 0.000 0.640 80 A CB -0.298 18.660 19.000 -0.069 0.000 0.811 80 A HN 0.706 nan 8.150 nan 0.000 0.451 81 E N 0.570 120.782 120.200 0.019 0.000 2.338 81 E HA -0.100 4.214 4.350 -0.061 0.000 0.197 81 E C 0.896 177.554 176.600 0.096 0.000 1.007 81 E CA 1.036 57.462 56.400 0.042 0.000 0.849 81 E CB -0.127 29.599 29.700 0.043 0.000 0.774 81 E HN 0.576 nan 8.360 nan 0.000 0.506 82 D N 0.832 121.304 120.400 0.120 0.000 2.355 82 D HA -0.041 4.562 4.640 -0.061 0.000 0.218 82 D C -0.136 176.317 176.300 0.255 0.000 1.004 82 D CA 0.240 54.371 54.000 0.219 0.000 0.880 82 D CB 0.020 40.916 40.800 0.161 0.000 0.911 82 D HN 0.304 nan 8.370 nan 0.000 0.528 83 E N 0.844 121.136 120.200 0.153 0.000 2.406 83 E HA 0.299 4.612 4.350 -0.061 0.000 0.258 83 E C -0.139 176.535 176.600 0.123 0.000 1.043 83 E CA 0.061 56.550 56.400 0.148 0.000 0.929 83 E CB 0.690 30.447 29.700 0.095 0.000 0.969 83 E HN 0.115 nan 8.360 nan 0.000 0.462 84 A N 4.005 126.916 122.820 0.152 0.000 2.483 84 A HA 0.296 4.580 4.320 -0.061 0.000 0.294 84 A C -1.664 175.920 177.584 0.000 0.000 1.077 84 A CA -0.978 51.054 52.037 -0.008 0.000 0.633 84 A CB 1.176 20.051 19.000 -0.210 0.000 1.318 84 A HN 0.461 nan 8.150 nan 0.000 0.455 85 D N 0.488 120.833 120.400 -0.092 0.000 2.198 85 D HA 0.573 5.176 4.640 -0.061 0.000 0.245 85 D C -1.467 174.727 176.300 -0.176 0.000 1.079 85 D CA 0.813 54.776 54.000 -0.062 0.000 0.854 85 D CB 0.802 41.590 40.800 -0.020 0.000 1.148 85 D HN 0.338 nan 8.370 nan 0.000 0.456 86 Y N 1.369 121.674 120.300 0.007 0.000 2.341 86 Y HA 0.330 4.844 4.550 -0.060 0.000 0.338 86 Y C -0.472 175.523 175.900 0.158 0.000 0.965 86 Y CA -0.844 57.377 58.100 0.201 0.000 1.108 86 Y CB 1.060 39.661 38.460 0.235 0.000 1.180 86 Y HN 0.244 nan 8.280 nan 0.000 0.458 87 Y N 2.145 122.784 120.300 0.565 0.000 2.352 87 Y HA 0.487 5.000 4.550 -0.062 0.000 0.339 87 Y C 0.315 176.466 175.900 0.418 0.000 0.992 87 Y CA -1.309 57.074 58.100 0.471 0.000 1.100 87 Y CB 1.170 39.874 38.460 0.407 0.000 1.192 87 Y HN 0.739 nan 8.280 nan 0.000 0.458 88 c N 2.782 121.476 118.600 0.156 0.000 2.398 88 c HA 0.777 5.310 4.570 -0.061 0.000 0.364 88 c C -0.439 173.656 174.090 0.009 0.000 1.219 88 c CA -0.521 55.551 56.329 -0.428 0.000 2.312 88 c CB 1.128 43.062 42.510 -0.960 0.000 2.428 88 c HN 0.861 nan 8.230 nan 0.000 0.564 89 Q N 1.486 121.254 119.800 -0.053 0.000 2.377 89 Q HA 0.615 4.919 4.340 -0.061 0.000 0.279 89 Q C -1.315 174.739 176.000 0.089 0.000 1.049 89 Q CA 0.096 55.871 55.803 -0.046 0.000 0.825 89 Q CB 2.496 31.145 28.738 -0.149 0.000 1.401 89 Q HN 1.024 nan 8.270 nan 0.000 0.404 90 S N 0.585 116.329 115.700 0.073 0.000 2.720 90 S HA 0.986 5.420 4.470 -0.061 0.000 0.287 90 S C -1.934 172.698 174.600 0.053 0.000 1.168 90 S CA 0.146 58.447 58.200 0.168 0.000 0.832 90 S CB 1.868 65.136 63.200 0.115 0.000 1.166 90 S HN 0.831 nan 8.310 nan 0.000 0.493 91 A N 1.677 124.473 122.820 -0.041 0.000 2.520 91 A HA 0.684 4.967 4.320 -0.061 0.000 0.298 91 A C -1.476 175.994 177.584 -0.190 0.000 1.051 91 A CA -0.678 51.189 52.037 -0.283 0.000 0.690 91 A CB 1.296 19.768 19.000 -0.880 0.000 1.281 91 A HN 0.852 nan 8.150 nan 0.000 0.402 92 D N 0.469 120.786 120.400 -0.138 0.000 2.440 92 D HA 0.480 5.084 4.640 -0.061 0.000 0.258 92 D C 0.940 177.188 176.300 -0.087 0.000 1.092 92 D CA 0.045 53.965 54.000 -0.132 0.000 1.016 92 D CB 0.626 41.362 40.800 -0.107 0.000 1.141 92 D HN 0.136 nan 8.370 nan 0.000 0.552 93 S N -0.758 114.906 115.700 -0.061 0.000 2.400 93 S HA -0.192 4.241 4.470 -0.061 0.000 0.232 93 S C 1.852 176.453 174.600 0.001 0.000 1.025 93 S CA 1.654 59.837 58.200 -0.028 0.000 0.993 93 S CB -0.522 62.664 63.200 -0.025 0.000 0.808 93 S HN 0.652 nan 8.310 nan 0.000 0.478 94 S N 0.529 116.238 115.700 0.014 0.000 2.329 94 S HA 0.000 4.433 4.470 -0.061 0.000 0.215 94 S C 0.385 175.029 174.600 0.073 0.000 1.031 94 S CA 1.004 59.229 58.200 0.041 0.000 0.985 94 S CB -0.065 63.164 63.200 0.047 0.000 0.917 94 S HN 0.389 nan 8.310 nan 0.000 0.441 95 D N -0.668 119.835 120.400 0.172 0.000 2.795 95 D HA 0.141 4.745 4.640 -0.061 0.000 0.123 95 D C -2.245 174.183 176.300 0.214 0.000 0.983 95 D CA -0.244 53.880 54.000 0.206 0.000 1.597 95 D CB -0.687 40.224 40.800 0.185 0.000 1.993 95 D HN 0.237 nan 8.370 nan 0.000 0.797 96 Y N 1.310 121.627 120.300 0.028 0.000 2.327 96 Y HA 0.598 5.111 4.550 -0.061 0.000 0.336 96 Y C 0.616 176.453 175.900 -0.105 0.000 1.035 96 Y CA -0.573 57.510 58.100 -0.028 0.000 1.165 96 Y CB 1.503 39.907 38.460 -0.094 0.000 1.181 96 Y HN 0.082 nan 8.280 nan 0.000 0.494 97 V N 4.927 124.821 119.914 -0.034 0.000 2.656 97 V HA 0.427 4.511 4.120 -0.061 0.000 0.307 97 V C -0.764 175.236 176.094 -0.157 0.000 1.051 97 V CA -1.282 60.938 62.300 -0.133 0.000 0.893 97 V CB 1.704 33.247 31.823 -0.467 0.000 0.999 97 V HN 0.464 nan 8.190 nan 0.000 0.426 98 F N 1.639 121.606 119.950 0.028 0.000 2.425 98 F HA 0.720 5.211 4.527 -0.060 0.000 0.331 98 F C 1.129 176.988 175.800 0.097 0.000 1.085 98 F CA -0.196 57.850 58.000 0.077 0.000 1.028 98 F CB 1.556 40.575 39.000 0.031 0.000 1.177 98 F HN 0.620 nan 8.300 nan 0.000 0.487 99 G N 0.482 109.479 108.800 0.329 0.000 2.634 99 G HA2 0.343 4.266 3.960 -0.061 0.000 0.255 99 G HA3 0.343 4.266 3.960 -0.061 0.000 0.255 99 G C 1.019 176.109 174.900 0.317 0.000 1.205 99 G CA -0.241 45.007 45.100 0.247 0.000 0.884 99 G HN 0.933 nan 8.290 nan 0.000 0.549 100 G N -1.232 107.688 108.800 0.200 0.000 2.598 100 G HA2 0.454 4.377 3.960 -0.061 0.000 0.215 100 G HA3 0.454 4.377 3.960 -0.061 0.000 0.215 100 G C 1.015 175.974 174.900 0.097 0.000 1.131 100 G CA 0.968 46.173 45.100 0.175 0.000 0.785 100 G HN 2.003 nan 8.290 nan 0.000 0.539 101 G N -1.814 106.952 108.800 -0.057 0.000 2.719 101 G HA2 0.123 4.047 3.960 -0.061 0.000 0.686 101 G HA3 0.123 4.047 3.960 -0.061 0.000 0.686 101 G C -0.546 174.246 174.900 -0.180 0.000 1.201 101 G CA -0.358 44.418 45.100 -0.540 0.000 0.768 101 G HN 0.609 nan 8.290 nan 0.000 0.629 102 T N 2.211 116.708 114.554 -0.096 0.000 2.815 102 T HA 0.491 4.804 4.350 -0.061 0.000 0.289 102 T C 0.317 175.074 174.700 0.096 0.000 1.000 102 T CA -0.592 61.540 62.100 0.053 0.000 0.958 102 T CB 1.540 70.491 68.868 0.137 0.000 0.944 102 T HN 0.709 nan 8.240 nan 0.000 0.442 103 K N 3.595 124.040 120.400 0.075 0.000 2.316 103 K HA 0.404 4.687 4.320 -0.061 0.000 0.289 103 K C -0.577 176.102 176.600 0.132 0.000 1.070 103 K CA -0.421 55.930 56.287 0.107 0.000 0.928 103 K CB 0.437 32.983 32.500 0.078 0.000 1.039 103 K HN 0.324 nan 8.250 nan 0.000 0.480 104 V N 4.961 124.994 119.914 0.198 0.000 2.406 104 V HA 0.140 4.223 4.120 -0.061 0.000 0.272 104 V C 0.352 176.525 176.094 0.131 0.000 1.043 104 V CA -0.236 62.153 62.300 0.149 0.000 0.915 104 V CB 1.286 33.212 31.823 0.172 0.000 0.988 104 V HN 0.933 nan 8.190 nan 0.000 0.466 105 T N 5.633 120.244 114.554 0.096 0.000 2.780 105 T HA 0.818 5.131 4.350 -0.061 0.000 0.263 105 T C -0.525 174.224 174.700 0.083 0.000 0.993 105 T CA -0.529 61.634 62.100 0.105 0.000 1.010 105 T CB 1.187 70.118 68.868 0.105 0.000 1.642 105 T HN 0.359 nan 8.240 nan 0.000 0.587 106 L N -1.242 120.019 121.223 0.063 0.000 2.600 106 L HA 0.601 4.904 4.340 -0.061 0.000 0.257 106 L C 0.837 177.745 176.870 0.063 0.000 1.048 106 L CA -0.839 54.047 54.840 0.077 0.000 0.869 106 L CB 1.688 43.779 42.059 0.053 0.000 1.482 106 L HN 0.881 nan 8.230 nan 0.000 0.408 107 G N 0.351 109.198 108.800 0.079 0.000 2.153 107 G HA2 -0.243 3.681 3.960 -0.061 0.000 0.252 107 G HA3 -0.243 3.681 3.960 -0.061 0.000 0.252 107 G C 0.130 175.058 174.900 0.047 0.000 0.994 107 G CA 0.090 45.226 45.100 0.060 0.000 0.698 107 G HN 0.572 nan 8.290 nan 0.000 0.521 108 Q N 0.805 120.637 119.800 0.053 0.000 2.352 108 Q HA 0.361 4.664 4.340 -0.061 0.000 0.260 108 Q C -1.675 174.330 176.000 0.009 0.000 0.976 108 Q CA -1.113 54.646 55.803 -0.073 0.000 0.881 108 Q CB 0.806 29.316 28.738 -0.381 0.000 1.235 108 Q HN 0.357 nan 8.270 nan 0.000 0.419 109 P HA 0.013 nan 4.420 nan 0.000 0.271 109 P C -0.772 176.616 177.300 0.147 0.000 1.218 109 P CA -0.176 62.955 63.100 0.052 0.000 0.780 109 P CB 0.703 32.412 31.700 0.016 0.000 0.901 110 K N 1.180 121.698 120.400 0.197 0.000 2.436 110 K HA 0.364 4.647 4.320 -0.061 0.000 0.275 110 K C -0.537 176.209 176.600 0.243 0.000 0.999 110 K CA -0.222 56.232 56.287 0.279 0.000 0.980 110 K CB 0.062 32.682 32.500 0.200 0.000 0.919 110 K HN 0.586 nan 8.250 nan 0.000 0.484 111 A N 4.247 127.261 122.820 0.323 0.000 2.343 111 A HA 0.321 4.604 4.320 -0.061 0.000 0.308 111 A C -1.164 176.537 177.584 0.195 0.000 1.092 111 A CA -0.974 51.193 52.037 0.217 0.000 0.751 111 A CB 0.658 19.770 19.000 0.188 0.000 1.203 111 A HN 0.945 nan 8.150 nan 0.000 0.452 112 N N 3.445 122.225 118.700 0.134 0.000 2.530 112 N HA 0.437 5.140 4.740 -0.061 0.000 0.273 112 N C -2.515 173.008 175.510 0.022 0.000 1.173 112 N CA -1.063 52.038 53.050 0.086 0.000 0.967 112 N CB 1.001 39.538 38.487 0.085 0.000 1.109 112 N HN 0.468 nan 8.380 nan 0.000 0.453 113 P HA 0.055 nan 4.420 nan 0.000 0.275 113 P C -0.774 176.523 177.300 -0.004 0.000 1.227 113 P CA -0.121 62.966 63.100 -0.021 0.000 0.781 113 P CB 0.749 32.313 31.700 -0.227 0.000 0.906 114 T N 2.061 116.636 114.554 0.035 0.000 2.806 114 T HA 0.326 4.639 4.350 -0.061 0.000 0.290 114 T C 0.032 174.722 174.700 -0.017 0.000 0.966 114 T CA -0.256 61.848 62.100 0.007 0.000 1.060 114 T CB 0.508 69.389 68.868 0.022 0.000 0.927 114 T HN 0.100 nan 8.240 nan 0.000 0.485 115 V N 4.014 123.895 119.914 -0.056 0.000 2.448 115 V HA 0.527 4.610 4.120 -0.061 0.000 0.295 115 V C 0.084 176.112 176.094 -0.111 0.000 1.025 115 V CA -0.718 61.527 62.300 -0.092 0.000 0.859 115 V CB 1.965 33.711 31.823 -0.128 0.000 0.988 115 V HN 0.963 nan 8.190 nan 0.000 0.431 116 T N 6.118 120.596 114.554 -0.127 0.000 2.841 116 T HA 0.642 4.955 4.350 -0.061 0.000 0.285 116 T C -0.955 173.585 174.700 -0.267 0.000 0.991 116 T CA -0.321 61.649 62.100 -0.217 0.000 0.966 116 T CB 1.518 70.274 68.868 -0.186 0.000 0.962 116 T HN 0.421 nan 8.240 nan 0.000 0.438 117 L N 3.991 124.995 121.223 -0.364 0.000 2.356 117 L HA 0.746 5.050 4.340 -0.061 0.000 0.277 117 L C -1.828 174.824 176.870 -0.363 0.000 0.996 117 L CA -0.643 54.055 54.840 -0.237 0.000 0.822 117 L CB 0.653 42.650 42.059 -0.105 0.000 1.256 117 L HN 0.577 nan 8.230 nan 0.000 0.413 118 F N 6.299 126.273 119.950 0.039 0.000 2.469 118 F HA 0.679 5.245 4.527 0.065 0.000 0.332 118 F C -1.886 173.904 175.800 -0.017 0.000 1.103 118 F CA -1.688 56.324 58.000 0.019 0.000 0.979 118 F CB 1.637 40.638 39.000 0.002 0.000 1.137 118 F HN 0.428 nan 8.300 nan 0.000 0.463 119 P HA 0.230 nan 4.420 nan 0.000 0.276 119 P C -2.749 174.396 177.300 -0.259 0.000 1.261 119 P CA -1.789 61.239 63.100 -0.121 0.000 0.800 119 P CB 0.009 31.742 31.700 0.056 0.000 1.066 120 P HA 0.020 nan 4.420 nan 0.000 0.265 120 P C 0.245 177.389 177.300 -0.260 0.000 1.193 120 P CA 0.372 63.184 63.100 -0.480 0.000 0.765 120 P CB 0.006 31.242 31.700 -0.773 0.000 0.823 121 S N 1.046 116.653 115.700 -0.156 0.000 2.585 121 S HA 0.086 4.519 4.470 -0.061 0.000 0.273 121 S C 1.511 176.074 174.600 -0.062 0.000 1.339 121 S CA 0.153 58.303 58.200 -0.083 0.000 1.028 121 S CB 0.460 63.613 63.200 -0.078 0.000 0.906 121 S HN 0.490 nan 8.310 nan 0.000 0.528 122 S N 1.128 116.819 115.700 -0.016 0.000 2.400 122 S HA -0.193 4.240 4.470 -0.061 0.000 0.232 122 S C 1.386 175.980 174.600 -0.010 0.000 1.025 122 S CA 1.205 59.409 58.200 0.007 0.000 0.993 122 S CB -0.813 62.404 63.200 0.027 0.000 0.808 122 S HN 0.838 nan 8.310 nan 0.000 0.478 123 E N 1.095 121.282 120.200 -0.023 0.000 2.110 123 E HA -0.155 4.158 4.350 -0.061 0.000 0.193 123 E C 2.223 178.800 176.600 -0.038 0.000 0.988 123 E CA 1.201 57.585 56.400 -0.027 0.000 0.804 123 E CB -0.168 29.512 29.700 -0.032 0.000 0.745 123 E HN 0.744 nan 8.360 nan 0.000 0.458 124 E N 0.779 120.945 120.200 -0.057 0.000 2.072 124 E HA -0.165 4.148 4.350 -0.061 0.000 0.191 124 E C 2.172 178.736 176.600 -0.060 0.000 0.985 124 E CA 0.532 56.889 56.400 -0.070 0.000 0.801 124 E CB 0.060 29.698 29.700 -0.103 0.000 0.750 124 E HN 0.196 nan 8.360 nan 0.000 0.452 125 L N 0.806 121.996 121.223 -0.055 0.000 2.083 125 L HA -0.220 4.084 4.340 -0.061 0.000 0.209 125 L C 2.665 179.535 176.870 0.000 0.000 1.083 125 L CA 0.889 55.717 54.840 -0.021 0.000 0.752 125 L CB -0.335 41.734 42.059 0.017 0.000 0.899 125 L HN 0.147 nan 8.230 nan 0.000 0.433 126 Q N -0.169 119.629 119.800 -0.002 0.000 2.224 126 Q HA -0.073 4.230 4.340 -0.061 0.000 0.203 126 Q C 2.067 178.064 176.000 -0.006 0.000 0.970 126 Q CA 1.382 57.186 55.803 0.001 0.000 0.865 126 Q CB -0.228 28.510 28.738 0.000 0.000 0.922 126 Q HN 0.509 nan 8.270 nan 0.000 0.445 127 A N 0.967 123.777 122.820 -0.017 0.000 2.302 127 A HA -0.004 4.280 4.320 -0.061 0.000 0.219 127 A C 0.616 178.188 177.584 -0.020 0.000 1.243 127 A CA 0.091 52.115 52.037 -0.021 0.000 0.856 127 A CB -0.576 18.406 19.000 -0.030 0.000 0.893 127 A HN 0.548 nan 8.150 nan 0.000 0.491 128 N N -0.902 117.791 118.700 -0.012 0.000 2.735 128 N HA -0.151 4.552 4.740 -0.061 0.000 0.248 128 N C -0.694 174.806 175.510 -0.017 0.000 1.083 128 N CA 1.134 54.181 53.050 -0.006 0.000 0.703 128 N CB -0.613 37.873 38.487 -0.002 0.000 1.005 128 N HN 0.667 nan 8.380 nan 0.000 0.550 129 K N -0.341 120.039 120.400 -0.034 0.000 2.466 129 K HA 0.822 5.106 4.320 -0.061 0.000 0.260 129 K C -1.206 175.339 176.600 -0.092 0.000 1.011 129 K CA -0.442 55.811 56.287 -0.056 0.000 0.871 129 K CB 2.199 34.661 32.500 -0.063 0.000 1.404 129 K HN 0.155 nan 8.250 nan 0.000 0.450 130 A N 0.982 123.726 122.820 -0.127 0.000 2.456 130 A HA 0.527 4.810 4.320 -0.061 0.000 0.288 130 A C -1.298 176.140 177.584 -0.244 0.000 1.042 130 A CA -0.581 51.320 52.037 -0.227 0.000 0.738 130 A CB 1.470 20.326 19.000 -0.239 0.000 1.266 130 A HN 0.464 nan 8.150 nan 0.000 0.407 131 T N 3.157 117.553 114.554 -0.263 0.000 2.840 131 T HA 0.533 4.846 4.350 -0.061 0.000 0.287 131 T C -0.407 174.154 174.700 -0.233 0.000 0.991 131 T CA -0.260 61.719 62.100 -0.202 0.000 0.964 131 T CB 0.844 69.666 68.868 -0.077 0.000 0.954 131 T HN 0.503 nan 8.240 nan 0.000 0.438 132 L N 3.166 124.219 121.223 -0.285 0.000 2.305 132 L HA 0.601 4.904 4.340 -0.061 0.000 0.281 132 L C -0.410 176.476 176.870 0.027 0.000 1.085 132 L CA -0.819 53.915 54.840 -0.177 0.000 0.813 132 L CB 1.176 43.083 42.059 -0.255 0.000 1.157 132 L HN 0.354 nan 8.230 nan 0.000 0.436 133 V N 2.784 122.792 119.914 0.157 0.000 2.350 133 V HA 0.217 4.300 4.120 -0.061 0.000 0.285 133 V C -0.466 175.705 176.094 0.129 0.000 1.014 133 V CA -0.561 61.794 62.300 0.092 0.000 0.831 133 V CB 1.623 33.541 31.823 0.158 0.000 1.000 133 V HN 0.843 nan 8.190 nan 0.000 0.433 134 c N 7.753 126.389 118.600 0.060 0.000 2.271 134 c HA 0.704 5.238 4.570 -0.061 0.000 0.323 134 c C -0.286 173.737 174.090 -0.111 0.000 1.245 134 c CA -0.541 55.758 56.329 -0.049 0.000 1.548 134 c CB -0.766 41.614 42.510 -0.216 0.000 2.214 134 c HN 0.841 nan 8.230 nan 0.000 0.477 135 L N 7.347 128.529 121.223 -0.069 0.000 2.313 135 L HA 0.648 4.951 4.340 -0.061 0.000 0.283 135 L C -0.482 176.381 176.870 -0.011 0.000 1.013 135 L CA -0.396 54.432 54.840 -0.020 0.000 0.816 135 L CB 1.389 43.478 42.059 0.049 0.000 1.236 135 L HN 0.519 nan 8.230 nan 0.000 0.419 136 I N 2.654 123.248 120.570 0.040 0.000 2.436 136 I HA 0.528 4.662 4.170 -0.061 0.000 0.289 136 I C -0.125 176.149 176.117 0.262 0.000 1.010 136 I CA -0.082 61.266 61.300 0.079 0.000 1.098 136 I CB 1.996 39.980 38.000 -0.027 0.000 1.266 136 I HN 0.649 nan 8.210 nan 0.000 0.434 137 S N 2.480 118.330 115.700 0.249 0.000 2.618 137 S HA 0.546 4.980 4.470 -0.061 0.000 0.277 137 S C -0.633 174.087 174.600 0.200 0.000 1.138 137 S CA -0.766 57.559 58.200 0.209 0.000 0.844 137 S CB 2.029 65.287 63.200 0.097 0.000 1.127 137 S HN 0.691 nan 8.310 nan 0.000 0.474 138 D N 0.128 120.560 120.400 0.054 0.000 2.800 138 D HA -0.131 4.473 4.640 -0.061 0.000 0.232 138 D C -0.415 175.939 176.300 0.090 0.000 1.137 138 D CA 1.451 55.470 54.000 0.032 0.000 0.718 138 D CB -1.826 39.001 40.800 0.044 0.000 1.084 138 D HN 0.605 nan 8.370 nan 0.000 0.432 139 F N -1.104 118.851 119.950 0.008 0.000 2.507 139 F HA 0.748 5.235 4.527 -0.067 0.000 0.327 139 F C -0.578 175.314 175.800 0.153 0.000 1.068 139 F CA -1.326 56.610 58.000 -0.107 0.000 0.965 139 F CB 1.460 40.163 39.000 -0.495 0.000 1.192 139 F HN -0.097 nan 8.300 nan 0.000 0.476 140 Y N 3.052 123.482 120.300 0.216 0.000 2.482 140 Y HA 0.479 4.992 4.550 -0.063 0.000 0.334 140 Y C -2.848 173.306 175.900 0.422 0.000 1.091 140 Y CA -2.307 55.969 58.100 0.294 0.000 1.027 140 Y CB 2.490 41.071 38.460 0.202 0.000 1.306 140 Y HN 0.521 nan 8.280 nan 0.000 0.446 141 P HA 0.179 nan 4.420 nan 0.000 0.277 141 P C -0.038 177.011 177.300 -0.417 0.000 1.276 141 P CA -0.133 62.448 63.100 -0.865 0.000 0.788 141 P CB 0.818 32.157 31.700 -0.603 0.000 1.114 142 G N -0.770 107.454 108.800 -0.960 0.000 3.541 142 G HA2 0.443 4.366 3.960 -0.061 0.000 0.253 142 G HA3 0.443 4.366 3.960 -0.061 0.000 0.253 142 G C -0.117 174.564 174.900 -0.365 0.000 1.017 142 G CA -0.102 44.258 45.100 -1.232 0.000 1.832 142 G HN 0.671 nan 8.290 nan 0.000 0.649 143 A N 0.443 123.244 122.820 -0.031 0.000 2.402 143 A HA 0.746 5.029 4.320 -0.061 0.000 0.291 143 A C -0.567 177.032 177.584 0.026 0.000 1.051 143 A CA -0.546 51.482 52.037 -0.015 0.000 0.716 143 A CB 1.586 20.533 19.000 -0.089 0.000 1.223 143 A HN 1.136 nan 8.150 nan 0.000 0.425 144 V N -0.633 119.251 119.914 -0.049 0.000 3.078 144 V HA 0.924 5.007 4.120 -0.061 0.000 0.311 144 V C -0.346 175.682 176.094 -0.111 0.000 1.138 144 V CA -0.674 61.531 62.300 -0.158 0.000 1.007 144 V CB 1.627 33.186 31.823 -0.440 0.000 1.045 144 V HN 0.723 nan 8.190 nan 0.000 0.432 145 T N 1.977 116.459 114.554 -0.120 0.000 2.824 145 T HA 0.707 5.020 4.350 -0.061 0.000 0.282 145 T C -0.590 174.036 174.700 -0.123 0.000 0.993 145 T CA -0.429 61.616 62.100 -0.091 0.000 0.967 145 T CB 1.614 70.440 68.868 -0.071 0.000 0.960 145 T HN 0.743 nan 8.240 nan 0.000 0.441 146 V N 2.333 122.183 119.914 -0.106 0.000 2.448 146 V HA 0.835 4.919 4.120 -0.061 0.000 0.295 146 V C -0.094 175.918 176.094 -0.136 0.000 1.025 146 V CA -0.894 61.304 62.300 -0.171 0.000 0.859 146 V CB 1.396 33.117 31.823 -0.170 0.000 0.988 146 V HN 1.084 nan 8.190 nan 0.000 0.431 147 A N 4.335 127.030 122.820 -0.208 0.000 2.343 147 A HA 0.803 5.086 4.320 -0.061 0.000 0.308 147 A C -1.479 175.998 177.584 -0.179 0.000 1.092 147 A CA -0.521 51.453 52.037 -0.105 0.000 0.751 147 A CB 0.799 19.765 19.000 -0.057 0.000 1.203 147 A HN 0.801 nan 8.150 nan 0.000 0.452 148 W N 1.886 123.197 121.300 0.018 0.000 2.469 148 W HA 0.626 5.238 4.660 -0.079 0.000 0.320 148 W C 0.322 176.864 176.519 0.038 0.000 1.086 148 W CA -0.141 57.231 57.345 0.045 0.000 1.211 148 W CB 1.679 31.180 29.460 0.068 0.000 1.298 148 W HN 0.542 nan 8.180 nan 0.000 0.525 149 K N 1.868 122.444 120.400 0.293 0.000 2.426 149 K HA 0.801 5.085 4.320 -0.061 0.000 0.251 149 K C -1.091 175.525 176.600 0.026 0.000 0.941 149 K CA -1.129 55.232 56.287 0.124 0.000 0.808 149 K CB 2.214 34.737 32.500 0.039 0.000 1.265 149 K HN 0.432 nan 8.250 nan 0.000 0.432 150 A N 2.322 125.018 122.820 -0.206 0.000 2.310 150 A HA 0.380 4.664 4.320 -0.061 0.000 0.304 150 A C -0.792 176.553 177.584 -0.399 0.000 1.231 150 A CA -0.429 51.195 52.037 -0.689 0.000 0.799 150 A CB 0.304 18.638 19.000 -1.111 0.000 1.162 150 A HN 0.870 nan 8.150 nan 0.000 0.486 151 D N 2.026 122.252 120.400 -0.290 0.000 2.686 151 D HA -0.211 4.392 4.640 -0.061 0.000 0.235 151 D C 1.248 177.510 176.300 -0.062 0.000 1.160 151 D CA 2.677 56.616 54.000 -0.103 0.000 0.645 151 D CB -1.214 39.587 40.800 0.002 0.000 1.039 151 D HN 1.920 nan 8.370 nan 0.000 0.423 152 G N -1.476 107.285 108.800 -0.064 0.000 2.205 152 G HA2 -0.324 3.599 3.960 -0.061 0.000 0.261 152 G HA3 -0.324 3.599 3.960 -0.061 0.000 0.261 152 G C 0.421 175.306 174.900 -0.025 0.000 0.980 152 G CA 0.520 45.600 45.100 -0.034 0.000 0.632 152 G HN 0.584 nan 8.290 nan 0.000 0.533 153 S N 3.195 118.873 115.700 -0.038 0.000 2.480 153 S HA 0.595 5.028 4.470 -0.061 0.000 0.286 153 S C -1.964 172.632 174.600 -0.007 0.000 1.180 153 S CA -0.893 57.296 58.200 -0.018 0.000 1.075 153 S CB 2.237 65.431 63.200 -0.011 0.000 0.996 153 S HN 0.338 nan 8.310 nan 0.000 0.487 154 P HA 0.099 nan 4.420 nan 0.000 0.268 154 P C -1.002 176.337 177.300 0.064 0.000 1.205 154 P CA -0.196 62.935 63.100 0.051 0.000 0.771 154 P CB 0.411 32.137 31.700 0.044 0.000 0.858 155 V N 4.762 124.745 119.914 0.116 0.000 2.350 155 V HA 0.227 4.310 4.120 -0.061 0.000 0.285 155 V C 1.230 177.393 176.094 0.116 0.000 1.014 155 V CA -0.147 62.218 62.300 0.110 0.000 0.831 155 V CB 1.240 33.145 31.823 0.135 0.000 1.000 155 V HN 0.516 nan 8.190 nan 0.000 0.433 156 K N 2.810 123.255 120.400 0.075 0.000 2.313 156 K HA 0.403 4.686 4.320 -0.061 0.000 0.197 156 K C 0.936 177.563 176.600 0.045 0.000 1.061 156 K CA 0.535 56.863 56.287 0.069 0.000 0.980 156 K CB 0.597 33.130 32.500 0.054 0.000 0.888 156 K HN 0.710 nan 8.250 nan 0.000 0.502 157 A N 0.642 123.479 122.820 0.028 0.000 2.340 157 A HA 0.502 4.785 4.320 -0.061 0.000 0.268 157 A C 0.898 178.469 177.584 -0.022 0.000 1.100 157 A CA 0.420 52.463 52.037 0.010 0.000 0.803 157 A CB -0.025 18.983 19.000 0.014 0.000 1.043 157 A HN 0.466 nan 8.150 nan 0.000 0.488 158 G N 0.317 109.099 108.800 -0.030 0.000 2.143 158 G HA2 -0.124 3.800 3.960 -0.061 0.000 0.248 158 G HA3 -0.124 3.800 3.960 -0.061 0.000 0.248 158 G C 0.032 174.870 174.900 -0.103 0.000 0.991 158 G CA 0.190 45.251 45.100 -0.065 0.000 0.689 158 G HN 1.348 nan 8.290 nan 0.000 0.522 159 V N 0.964 120.842 119.914 -0.060 0.000 2.439 159 V HA 0.602 4.686 4.120 -0.061 0.000 0.282 159 V C -0.138 175.988 176.094 0.052 0.000 1.039 159 V CA -0.660 61.619 62.300 -0.034 0.000 0.913 159 V CB 1.733 33.593 31.823 0.060 0.000 0.983 159 V HN 0.303 nan 8.190 nan 0.000 0.460 160 E N 2.918 123.182 120.200 0.107 0.000 2.218 160 E HA 0.526 4.839 4.350 -0.061 0.000 0.263 160 E C -0.929 175.817 176.600 0.243 0.000 0.879 160 E CA -0.422 56.066 56.400 0.146 0.000 0.762 160 E CB 2.285 32.049 29.700 0.108 0.000 1.166 160 E HN 0.629 nan 8.360 nan 0.000 0.415 161 T N 1.370 116.040 114.554 0.194 0.000 2.881 161 T HA 0.341 4.654 4.350 -0.061 0.000 0.290 161 T C 0.139 174.933 174.700 0.156 0.000 1.000 161 T CA -0.791 61.424 62.100 0.192 0.000 0.978 161 T CB 1.522 70.486 68.868 0.161 0.000 0.997 161 T HN 0.479 nan 8.240 nan 0.000 0.443 162 T N 0.995 115.649 114.554 0.167 0.000 2.868 162 T HA 0.419 4.732 4.350 -0.061 0.000 0.292 162 T C 0.095 174.872 174.700 0.127 0.000 1.028 162 T CA -0.844 61.343 62.100 0.145 0.000 1.059 162 T CB 0.278 69.242 68.868 0.161 0.000 0.991 162 T HN 0.433 nan 8.240 nan 0.000 0.531 163 K N 2.688 123.157 120.400 0.115 0.000 2.326 163 K HA 0.272 4.555 4.320 -0.061 0.000 0.275 163 K C -2.103 174.592 176.600 0.158 0.000 1.018 163 K CA -1.455 54.902 56.287 0.116 0.000 0.962 163 K CB 0.123 32.681 32.500 0.097 0.000 0.953 163 K HN 0.549 nan 8.250 nan 0.000 0.475 164 P HA -0.016 nan 4.420 nan 0.000 0.271 164 P C -0.901 176.583 177.300 0.306 0.000 1.218 164 P CA -0.248 63.027 63.100 0.291 0.000 0.780 164 P CB 1.010 32.911 31.700 0.335 0.000 0.901 165 S N 0.955 116.823 115.700 0.280 0.000 2.569 165 S HA 0.437 4.870 4.470 -0.061 0.000 0.280 165 S C -0.429 174.115 174.600 -0.094 0.000 1.111 165 S CA -1.077 57.217 58.200 0.156 0.000 0.887 165 S CB 1.483 64.730 63.200 0.079 0.000 1.095 165 S HN 0.161 nan 8.310 nan 0.000 0.476 166 K N 2.176 122.380 120.400 -0.326 0.000 2.451 166 K HA 0.168 4.451 4.320 -0.061 0.000 0.280 166 K C 0.437 176.866 176.600 -0.284 0.000 1.020 166 K CA 0.244 56.194 56.287 -0.561 0.000 1.008 166 K CB 0.410 32.653 32.500 -0.429 0.000 0.917 166 K HN 0.704 nan 8.250 nan 0.000 0.478 167 Q N 0.089 119.722 119.800 -0.278 0.000 2.222 167 Q HA 0.086 4.390 4.340 -0.061 0.000 0.211 167 Q C 1.098 177.021 176.000 -0.127 0.000 1.013 167 Q CA -0.292 55.419 55.803 -0.152 0.000 0.993 167 Q CB 0.516 29.180 28.738 -0.125 0.000 1.151 167 Q HN 0.668 nan 8.270 nan 0.000 0.544 168 S N -0.206 115.446 115.700 -0.080 0.000 2.660 168 S HA -0.048 4.385 4.470 -0.061 0.000 0.223 168 S C 0.537 175.104 174.600 -0.056 0.000 0.963 168 S CA 0.434 58.598 58.200 -0.060 0.000 0.932 168 S CB -0.331 62.846 63.200 -0.038 0.000 0.775 168 S HN 0.678 nan 8.310 nan 0.000 0.531 169 N N 0.560 119.218 118.700 -0.070 0.000 2.282 169 N HA 0.185 4.889 4.740 -0.061 0.000 0.240 169 N C -0.111 175.349 175.510 -0.083 0.000 1.182 169 N CA -0.235 52.778 53.050 -0.062 0.000 0.874 169 N CB -0.675 37.784 38.487 -0.046 0.000 1.126 169 N HN 0.144 nan 8.380 nan 0.000 0.516 170 N N -0.615 118.019 118.700 -0.110 0.000 2.900 170 N HA -0.207 4.497 4.740 -0.061 0.000 0.240 170 N C -0.783 174.655 175.510 -0.119 0.000 0.953 170 N CA 1.309 54.282 53.050 -0.129 0.000 0.950 170 N CB -0.895 37.529 38.487 -0.105 0.000 1.102 170 N HN 0.546 nan 8.380 nan 0.000 0.593 171 K N -0.756 119.578 120.400 -0.109 0.000 2.127 171 K HA 0.413 4.697 4.320 -0.061 0.000 0.240 171 K C -0.318 176.122 176.600 -0.266 0.000 1.024 171 K CA -0.343 55.920 56.287 -0.041 0.000 0.918 171 K CB 0.493 32.976 32.500 -0.028 0.000 1.108 171 K HN 0.001 nan 8.250 nan 0.000 0.485 172 Y N -0.457 119.558 120.300 -0.476 0.000 2.528 172 Y HA 0.540 5.052 4.550 -0.064 0.000 0.335 172 Y C -0.097 175.304 175.900 -0.832 0.000 1.093 172 Y CA -0.751 56.919 58.100 -0.717 0.000 1.134 172 Y CB 2.040 39.898 38.460 -1.002 0.000 1.253 172 Y HN 0.582 nan 8.280 nan 0.000 0.478 173 A N 1.002 123.692 122.820 -0.217 0.000 2.435 173 A HA 0.969 5.252 4.320 -0.061 0.000 0.304 173 A C -1.381 176.361 177.584 0.263 0.000 1.064 173 A CA -0.280 51.794 52.037 0.061 0.000 0.727 173 A CB 1.226 20.254 19.000 0.046 0.000 1.284 173 A HN 0.934 nan 8.150 nan 0.000 0.415 174 A N 0.442 123.480 122.820 0.364 0.000 2.594 174 A HA 0.900 5.184 4.320 -0.061 0.000 0.291 174 A C -0.531 177.144 177.584 0.151 0.000 1.105 174 A CA -0.422 51.774 52.037 0.266 0.000 0.694 174 A CB 1.439 20.617 19.000 0.297 0.000 1.291 174 A HN 1.260 nan 8.150 nan 0.000 0.410 175 S N -0.211 115.559 115.700 0.116 0.000 2.549 175 S HA 0.807 5.240 4.470 -0.061 0.000 0.280 175 S C -0.709 173.907 174.600 0.027 0.000 1.109 175 S CA -0.492 57.722 58.200 0.023 0.000 0.905 175 S CB 1.769 65.015 63.200 0.077 0.000 1.081 175 S HN 1.073 nan 8.310 nan 0.000 0.477 176 S N 1.332 116.982 115.700 -0.084 0.000 2.547 176 S HA 0.740 5.173 4.470 -0.061 0.000 0.281 176 S C -2.090 172.558 174.600 0.080 0.000 1.118 176 S CA -0.462 57.822 58.200 0.140 0.000 0.947 176 S CB 0.524 63.891 63.200 0.279 0.000 1.053 176 S HN 0.558 nan 8.310 nan 0.000 0.482 177 Y N 2.953 123.404 120.300 0.250 0.000 2.350 177 Y HA 0.611 5.075 4.550 -0.142 0.000 0.338 177 Y C -0.452 175.282 175.900 -0.277 0.000 0.961 177 Y CA -0.886 57.235 58.100 0.035 0.000 1.100 177 Y CB 1.681 40.138 38.460 -0.005 0.000 1.179 177 Y HN 0.540 nan 8.280 nan 0.000 0.454 178 L N 3.045 123.935 121.223 -0.556 0.000 2.280 178 L HA 0.604 4.907 4.340 -0.061 0.000 0.287 178 L C -0.529 176.082 176.870 -0.430 0.000 1.023 178 L CA -0.111 54.249 54.840 -0.800 0.000 0.819 178 L CB 1.120 42.219 42.059 -1.600 0.000 1.212 178 L HN 0.516 nan 8.230 nan 0.000 0.420 179 S N 6.034 121.570 115.700 -0.273 0.000 2.499 179 S HA 0.775 5.209 4.470 -0.061 0.000 0.279 179 S C -0.426 174.079 174.600 -0.158 0.000 1.219 179 S CA -0.410 57.681 58.200 -0.183 0.000 1.062 179 S CB 0.624 63.753 63.200 -0.118 0.000 0.978 179 S HN 0.548 nan 8.310 nan 0.000 0.489 180 L N 1.751 122.892 121.223 -0.136 0.000 2.376 180 L HA 0.565 4.869 4.340 -0.061 0.000 0.258 180 L C 0.409 177.266 176.870 -0.021 0.000 1.013 180 L CA -1.097 53.708 54.840 -0.057 0.000 0.822 180 L CB 2.212 44.244 42.059 -0.045 0.000 1.388 180 L HN 0.620 nan 8.230 nan 0.000 0.413 181 T N -3.030 111.544 114.554 0.034 0.000 2.899 181 T HA 0.249 4.562 4.350 -0.061 0.000 0.295 181 T C -2.100 172.658 174.700 0.097 0.000 1.033 181 T CA -1.550 60.578 62.100 0.046 0.000 1.084 181 T CB 1.207 70.107 68.868 0.054 0.000 0.979 181 T HN 0.330 nan 8.240 nan 0.000 0.532 182 P HA -0.053 nan 4.420 nan 0.000 0.219 182 P C 1.112 178.532 177.300 0.199 0.000 1.146 182 P CA 0.885 64.082 63.100 0.161 0.000 0.808 182 P CB 0.091 31.854 31.700 0.105 0.000 0.779 183 E N -0.620 119.660 120.200 0.134 0.000 2.072 183 E HA -0.148 4.165 4.350 -0.061 0.000 0.190 183 E C 2.148 178.832 176.600 0.140 0.000 0.982 183 E CA 1.083 57.549 56.400 0.109 0.000 0.803 183 E CB -0.724 29.019 29.700 0.071 0.000 0.755 183 E HN 0.352 nan 8.360 nan 0.000 0.453 184 Q N -0.492 119.417 119.800 0.182 0.000 2.124 184 Q HA -0.146 4.158 4.340 -0.061 0.000 0.202 184 Q C 1.904 178.154 176.000 0.417 0.000 0.977 184 Q CA 1.147 57.112 55.803 0.270 0.000 0.850 184 Q CB -0.315 28.570 28.738 0.245 0.000 0.901 184 Q HN 0.499 nan 8.270 nan 0.000 0.429 185 W N 1.809 123.198 121.300 0.148 0.000 2.335 185 W HA -0.220 4.422 4.660 -0.030 0.000 0.311 185 W C 1.095 177.749 176.519 0.226 0.000 1.213 185 W CA 1.227 58.650 57.345 0.130 0.000 1.274 185 W CB 0.061 29.514 29.460 -0.012 0.000 1.148 185 W HN 0.016 nan 8.180 nan 0.000 0.498 186 K N 0.412 120.796 120.400 -0.027 0.000 2.366 186 K HA -0.093 4.190 4.320 -0.061 0.000 0.198 186 K C 2.129 178.658 176.600 -0.119 0.000 1.044 186 K CA 1.340 57.515 56.287 -0.186 0.000 0.973 186 K CB -0.160 32.313 32.500 -0.044 0.000 0.767 186 K HN 0.079 nan 8.250 nan 0.000 0.475 187 S N 0.002 115.678 115.700 -0.039 0.000 2.561 187 S HA -0.018 4.415 4.470 -0.061 0.000 0.225 187 S C 0.520 174.922 174.600 -0.330 0.000 0.977 187 S CA -0.046 58.061 58.200 -0.155 0.000 0.926 187 S CB -0.186 62.919 63.200 -0.159 0.000 0.769 187 S HN 0.162 nan 8.310 nan 0.000 0.533 188 H N 0.420 119.442 119.070 -0.080 0.000 2.621 188 H HA 0.439 4.958 4.556 -0.061 0.000 0.360 188 H C 0.671 175.889 175.328 -0.182 0.000 1.163 188 H CA -0.782 55.176 56.048 -0.151 0.000 1.194 188 H CB 1.437 31.024 29.762 -0.292 0.000 1.649 188 H HN 0.096 nan 8.280 nan 0.000 0.532 189 R N 0.708 121.181 120.500 -0.044 0.000 2.090 189 R HA -0.011 4.292 4.340 -0.061 0.000 0.228 189 R C 0.230 176.492 176.300 -0.062 0.000 1.110 189 R CA 0.964 57.024 56.100 -0.067 0.000 0.973 189 R CB 0.257 30.528 30.300 -0.049 0.000 0.869 189 R HN 0.607 nan 8.270 nan 0.000 0.440 190 S N -1.668 113.990 115.700 -0.070 0.000 2.547 190 S HA 0.441 4.875 4.470 -0.061 0.000 0.270 190 S C -1.424 173.126 174.600 -0.083 0.000 1.150 190 S CA -1.025 57.169 58.200 -0.009 0.000 0.850 190 S CB 1.287 64.493 63.200 0.010 0.000 1.118 190 S HN 0.075 nan 8.310 nan 0.000 0.461 191 Y N 0.439 120.809 120.300 0.118 0.000 2.485 191 Y HA 0.744 5.263 4.550 -0.051 0.000 0.345 191 Y C 0.344 176.348 175.900 0.175 0.000 0.998 191 Y CA -0.449 57.762 58.100 0.185 0.000 1.059 191 Y CB 2.726 41.389 38.460 0.338 0.000 1.234 191 Y HN 0.823 nan 8.280 nan 0.000 0.461 192 S N 1.218 117.101 115.700 0.304 0.000 2.521 192 S HA 0.389 4.823 4.470 -0.061 0.000 0.295 192 S C -1.460 173.155 174.600 0.023 0.000 1.098 192 S CA -0.665 57.614 58.200 0.132 0.000 0.999 192 S CB 1.398 64.619 63.200 0.036 0.000 1.034 192 S HN 0.744 nan 8.310 nan 0.000 0.483 193 c N 4.410 122.869 118.600 -0.234 0.000 2.251 193 c HA 0.517 5.050 4.570 -0.061 0.000 0.323 193 c C -0.387 173.457 174.090 -0.411 0.000 1.241 193 c CA -0.383 55.540 56.329 -0.677 0.000 1.601 193 c CB -0.882 41.065 42.510 -0.939 0.000 2.251 193 c HN 0.868 nan 8.230 nan 0.000 0.488 194 Q N 4.432 124.011 119.800 -0.368 0.000 2.347 194 Q HA 0.526 4.830 4.340 -0.061 0.000 0.262 194 Q C -0.860 174.992 176.000 -0.247 0.000 0.980 194 Q CA -0.379 55.283 55.803 -0.235 0.000 0.867 194 Q CB 2.013 30.660 28.738 -0.152 0.000 1.242 194 Q HN 0.652 nan 8.270 nan 0.000 0.453 195 V N 2.940 122.724 119.914 -0.217 0.000 2.347 195 V HA 0.310 4.393 4.120 -0.061 0.000 0.280 195 V C -0.100 175.902 176.094 -0.155 0.000 1.021 195 V CA -0.507 61.665 62.300 -0.214 0.000 0.847 195 V CB 1.595 33.271 31.823 -0.245 0.000 0.990 195 V HN 0.731 nan 8.190 nan 0.000 0.444 196 T N 4.445 118.917 114.554 -0.136 0.000 2.749 196 T HA 0.491 4.805 4.350 -0.061 0.000 0.287 196 T C -0.765 173.895 174.700 -0.066 0.000 0.970 196 T CA -0.208 61.838 62.100 -0.090 0.000 0.980 196 T CB 0.445 69.263 68.868 -0.082 0.000 0.924 196 T HN 0.815 nan 8.240 nan 0.000 0.456 197 H N 2.270 121.249 119.070 -0.152 0.000 2.840 197 H HA 0.314 4.834 4.556 -0.059 0.000 0.340 197 H C -0.316 174.964 175.328 -0.079 0.000 1.004 197 H CA -0.390 55.570 56.048 -0.147 0.000 1.288 197 H CB 0.673 30.324 29.762 -0.184 0.000 1.607 197 H HN 0.492 nan 8.280 nan 0.000 0.522 198 E N 3.998 123.893 120.200 -0.508 0.000 2.228 198 E HA -0.230 4.084 4.350 -0.061 0.000 0.213 198 E C 1.051 177.554 176.600 -0.161 0.000 1.282 198 E CA 1.379 57.566 56.400 -0.355 0.000 0.707 198 E CB -1.696 27.753 29.700 -0.418 0.000 1.150 198 E HN 1.199 nan 8.360 nan 0.000 0.362 199 G N -1.034 107.694 108.800 -0.120 0.000 2.184 199 G HA2 -0.356 3.568 3.960 -0.061 0.000 0.264 199 G HA3 -0.356 3.568 3.960 -0.061 0.000 0.264 199 G C 0.324 175.194 174.900 -0.050 0.000 0.975 199 G CA 0.652 45.709 45.100 -0.073 0.000 0.642 199 G HN 0.472 nan 8.290 nan 0.000 0.536 200 S N -0.154 115.522 115.700 -0.041 0.000 2.532 200 S HA 0.753 5.186 4.470 -0.061 0.000 0.301 200 S C -0.141 174.445 174.600 -0.023 0.000 1.083 200 S CA -0.187 58.001 58.200 -0.020 0.000 1.025 200 S CB 2.141 65.342 63.200 0.002 0.000 1.056 200 S HN 0.388 nan 8.310 nan 0.000 0.494 201 T N 2.078 116.612 114.554 -0.033 0.000 2.792 201 T HA 0.497 4.810 4.350 -0.061 0.000 0.280 201 T C -0.676 173.991 174.700 -0.054 0.000 0.990 201 T CA -0.469 61.600 62.100 -0.052 0.000 0.960 201 T CB 1.121 69.954 68.868 -0.058 0.000 0.939 201 T HN 0.332 nan 8.240 nan 0.000 0.439 202 V N 3.575 123.444 119.914 -0.074 0.000 2.370 202 V HA 0.464 4.548 4.120 -0.061 0.000 0.283 202 V C 0.139 176.169 176.094 -0.106 0.000 1.023 202 V CA -0.712 61.541 62.300 -0.079 0.000 0.857 202 V CB 1.340 33.116 31.823 -0.078 0.000 0.985 202 V HN 0.866 nan 8.190 nan 0.000 0.443 203 E N 4.635 124.781 120.200 -0.090 0.000 2.199 203 E HA 0.526 4.839 4.350 -0.061 0.000 0.269 203 E C -1.157 175.391 176.600 -0.088 0.000 0.899 203 E CA -0.906 55.433 56.400 -0.102 0.000 0.772 203 E CB 1.391 31.044 29.700 -0.079 0.000 1.155 203 E HN 0.415 nan 8.360 nan 0.000 0.408 204 K N 2.232 122.570 120.400 -0.104 0.000 2.259 204 K HA 0.387 4.670 4.320 -0.061 0.000 0.252 204 K C -0.562 176.019 176.600 -0.031 0.000 0.936 204 K CA -0.663 55.579 56.287 -0.075 0.000 0.810 204 K CB 1.900 34.337 32.500 -0.104 0.000 1.143 204 K HN 0.743 nan 8.250 nan 0.000 0.427 205 T N -1.981 112.579 114.554 0.009 0.000 2.912 205 T HA 0.763 5.077 4.350 -0.061 0.000 0.288 205 T C -0.052 174.714 174.700 0.110 0.000 1.030 205 T CA -0.791 61.350 62.100 0.069 0.000 1.020 205 T CB 1.343 70.242 68.868 0.052 0.000 1.056 205 T HN 0.288 nan 8.240 nan 0.000 0.480 206 V N -1.491 118.543 119.914 0.201 0.000 2.925 206 V HA 0.990 5.074 4.120 -0.061 0.000 0.311 206 V C -0.502 175.755 176.094 0.271 0.000 1.104 206 V CA -1.373 61.081 62.300 0.257 0.000 0.954 206 V CB 1.192 33.234 31.823 0.364 0.000 1.022 206 V HN 1.485 nan 8.190 nan 0.000 0.427 207 A N 3.642 126.582 122.820 0.201 0.000 2.356 207 A HA 1.005 5.289 4.320 -0.061 0.000 0.310 207 A C -2.345 175.245 177.584 0.010 0.000 1.075 207 A CA -1.536 50.540 52.037 0.065 0.000 0.746 207 A CB 0.891 19.910 19.000 0.032 0.000 1.221 207 A HN 0.859 nan 8.150 nan 0.000 0.443 208 P HA 0.000 nan 4.420 nan 0.000 0.216 208 P CA 0.000 62.879 63.100 -0.368 0.000 0.800 208 P CB 0.000 31.170 31.700 -0.883 0.000 0.726