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 1t0m_1_D DATA FIRST_RESID 1 DATA SEQUENCE GPHSLRYFVT AVSRPGLGEP RYMEVGYVDD TEFVRFDSDA ENPRYEPRAR DATA SEQUENCE WMEQEGPEYW ERETQKAKGN EQSFRVDLRT LLGYYNQSKG GSHTIQVISG DATA SEQUENCE cEVGSDGRLL RGYQQYAYDG CDYIALNEDL KTWTAADMAA LITKHKWEQA DATA SEQUENCE GEAERLRAYL EGTcVEWLRR YLKNGNATLL RTDSPKAHVT HHSRPEDKVT DATA SEQUENCE LRcWALGFYP ADITLTWQLN GEELIQDMEL VETRPAGDGT FQKWASVVVP DATA SEQUENCE LGKEQYYTcH VYHQGLPEPL TLRWEPPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.958 3.960 -0.003 0.000 0.244 1 G C 0.000 174.724 174.900 -0.293 0.000 0.946 1 G CA 0.000 44.994 45.100 -0.177 0.000 0.502 2 P HA 0.424 nan 4.420 nan 0.000 0.274 2 P C -1.122 175.961 177.300 -0.361 0.000 1.237 2 P CA 0.012 62.994 63.100 -0.197 0.000 0.793 2 P CB 1.223 32.877 31.700 -0.077 0.000 0.977 3 H N -0.904 118.185 119.070 0.032 0.000 2.946 3 H HA 0.548 5.103 4.556 -0.003 0.000 0.365 3 H C -0.261 175.105 175.328 0.063 0.000 1.197 3 H CA -0.419 55.651 56.048 0.036 0.000 1.131 3 H CB 2.248 32.024 29.762 0.023 0.000 1.849 3 H HN 0.550 nan 8.280 nan 0.000 0.555 4 S N 1.010 116.844 115.700 0.222 0.000 2.541 4 S HA 0.513 4.981 4.470 -0.003 0.000 0.271 4 S C -1.668 173.032 174.600 0.166 0.000 1.133 4 S CA -0.883 57.423 58.200 0.177 0.000 0.876 4 S CB 2.237 65.522 63.200 0.141 0.000 1.105 4 S HN 0.351 nan 8.310 nan 0.000 0.470 5 L N 1.873 123.213 121.223 0.195 0.000 2.406 5 L HA 0.712 5.050 4.340 -0.003 0.000 0.270 5 L C -0.839 176.171 176.870 0.235 0.000 0.982 5 L CA -0.205 54.763 54.840 0.213 0.000 0.843 5 L CB 1.195 43.445 42.059 0.318 0.000 1.225 5 L HN 0.908 nan 8.230 nan 0.000 0.412 6 R N 4.106 124.710 120.500 0.174 0.000 2.725 6 R HA 0.522 4.860 4.340 -0.003 0.000 0.277 6 R C -1.753 174.659 176.300 0.188 0.000 0.987 6 R CA -0.799 55.447 56.100 0.244 0.000 0.901 6 R CB 2.284 32.726 30.300 0.238 0.000 1.207 6 R HN 0.455 nan 8.270 nan 0.000 0.463 7 Y N 1.210 121.780 120.300 0.450 0.000 2.352 7 Y HA 0.428 4.976 4.550 -0.003 0.000 0.339 7 Y C -0.477 175.669 175.900 0.410 0.000 0.992 7 Y CA -0.649 57.714 58.100 0.439 0.000 1.100 7 Y CB 1.280 39.907 38.460 0.279 0.000 1.192 7 Y HN 0.367 nan 8.280 nan 0.000 0.458 8 F N 2.828 122.948 119.950 0.283 0.000 2.388 8 F HA 0.543 5.068 4.527 -0.003 0.000 0.358 8 F C -0.341 175.492 175.800 0.055 0.000 1.122 8 F CA -1.235 56.861 58.000 0.159 0.000 1.056 8 F CB 1.035 40.157 39.000 0.204 0.000 1.155 8 F HN 0.082 nan 8.300 nan 0.000 0.461 9 V N 2.807 122.756 119.914 0.059 0.000 2.581 9 V HA 0.669 4.787 4.120 -0.003 0.000 0.303 9 V C -0.218 175.761 176.094 -0.192 0.000 1.041 9 V CA -0.545 61.659 62.300 -0.161 0.000 0.907 9 V CB 2.155 33.830 31.823 -0.247 0.000 0.994 9 V HN 0.754 nan 8.190 nan 0.000 0.442 10 T N 3.214 117.583 114.554 -0.309 0.000 2.921 10 T HA 0.754 5.102 4.350 -0.003 0.000 0.297 10 T C -0.584 174.002 174.700 -0.189 0.000 1.013 10 T CA -0.414 61.584 62.100 -0.170 0.000 0.990 10 T CB 1.737 70.555 68.868 -0.083 0.000 1.023 10 T HN 0.970 nan 8.240 nan 0.000 0.447 11 A N 2.576 125.395 122.820 -0.002 0.000 2.353 11 A HA 0.773 5.091 4.320 -0.003 0.000 0.299 11 A C -0.982 176.693 177.584 0.151 0.000 1.089 11 A CA -0.636 51.489 52.037 0.145 0.000 0.736 11 A CB 1.059 20.251 19.000 0.320 0.000 1.195 11 A HN 0.672 nan 8.150 nan 0.000 0.447 12 V N 2.865 122.850 119.914 0.118 0.000 2.443 12 V HA 0.488 4.606 4.120 -0.003 0.000 0.293 12 V C 0.525 176.675 176.094 0.093 0.000 1.021 12 V CA -0.437 61.917 62.300 0.090 0.000 0.848 12 V CB 1.619 33.465 31.823 0.038 0.000 0.998 12 V HN 1.076 nan 8.190 nan 0.000 0.424 13 S N 4.991 120.756 115.700 0.108 0.000 2.592 13 S HA 0.589 5.057 4.470 -0.003 0.000 0.271 13 S C 0.047 174.678 174.600 0.051 0.000 1.326 13 S CA -0.672 57.586 58.200 0.097 0.000 1.024 13 S CB 0.866 64.148 63.200 0.137 0.000 0.921 13 S HN 0.731 nan 8.310 nan 0.000 0.527 14 R N 1.042 121.567 120.500 0.043 0.000 2.638 14 R HA 0.294 4.632 4.340 -0.003 0.000 0.261 14 R C -2.890 173.424 176.300 0.022 0.000 1.515 14 R CA -1.504 54.608 56.100 0.020 0.000 1.623 14 R CB 0.877 31.185 30.300 0.014 0.000 1.347 14 R HN 0.556 nan 8.270 nan 0.000 0.705 15 P HA -0.125 nan 4.420 nan 0.000 0.261 15 P C 0.920 178.230 177.300 0.017 0.000 1.173 15 P CA 1.546 64.664 63.100 0.029 0.000 0.760 15 P CB 0.853 32.577 31.700 0.038 0.000 0.783 16 G N 2.785 111.595 108.800 0.016 0.000 2.284 16 G HA2 -0.305 3.654 3.960 -0.003 0.000 0.261 16 G HA3 -0.305 3.654 3.960 -0.003 0.000 0.261 16 G C 0.691 175.595 174.900 0.007 0.000 0.997 16 G CA 0.365 45.471 45.100 0.011 0.000 0.621 16 G HN 0.514 nan 8.290 nan 0.000 0.534 17 L N 0.449 121.676 121.223 0.007 0.000 2.616 17 L HA 0.559 4.897 4.340 -0.003 0.000 0.229 17 L C 1.395 178.268 176.870 0.006 0.000 1.110 17 L CA 0.563 55.405 54.840 0.003 0.000 0.884 17 L CB 0.241 42.300 42.059 -0.000 0.000 1.115 17 L HN 1.001 nan 8.230 nan 0.000 0.481 18 G N -0.324 108.482 108.800 0.012 0.000 2.346 18 G HA2 -0.055 3.903 3.960 -0.003 0.000 0.294 18 G HA3 -0.055 3.903 3.960 -0.003 0.000 0.294 18 G C -1.251 173.663 174.900 0.023 0.000 1.294 18 G CA -0.937 44.171 45.100 0.014 0.000 0.962 18 G HN -0.140 nan 8.290 nan 0.000 0.508 19 E N 0.602 120.818 120.200 0.026 0.000 2.408 19 E HA 0.374 4.723 4.350 -0.003 0.000 0.259 19 E C -2.028 174.602 176.600 0.051 0.000 1.110 19 E CA -1.122 55.301 56.400 0.039 0.000 0.929 19 E CB 0.224 29.947 29.700 0.039 0.000 0.971 19 E HN 0.211 nan 8.360 nan 0.000 0.438 20 P HA 0.026 nan 4.420 nan 0.000 0.267 20 P C -0.194 177.168 177.300 0.103 0.000 1.200 20 P CA 0.243 63.399 63.100 0.093 0.000 0.772 20 P CB 0.474 32.249 31.700 0.125 0.000 0.855 21 R N 2.972 123.526 120.500 0.089 0.000 2.221 21 R HA 0.290 4.628 4.340 -0.003 0.000 0.327 21 R C -1.280 175.098 176.300 0.130 0.000 1.033 21 R CA -0.420 55.725 56.100 0.075 0.000 0.887 21 R CB 0.101 30.413 30.300 0.020 0.000 1.057 21 R HN 0.478 nan 8.270 nan 0.000 0.455 22 Y N 5.364 125.670 120.300 0.010 0.000 2.393 22 Y HA 0.466 5.015 4.550 -0.003 0.000 0.341 22 Y C -1.008 174.908 175.900 0.026 0.000 0.988 22 Y CA -0.760 57.351 58.100 0.017 0.000 1.078 22 Y CB 1.558 40.071 38.460 0.087 0.000 1.203 22 Y HN 0.502 nan 8.280 nan 0.000 0.453 23 M N 4.916 124.128 119.600 -0.647 0.000 2.433 23 M HA 0.394 4.873 4.480 -0.003 0.000 0.290 23 M C -1.596 174.373 176.300 -0.552 0.000 1.173 23 M CA -0.682 54.360 55.300 -0.430 0.000 0.905 23 M CB 2.873 35.324 32.600 -0.248 0.000 1.692 23 M HN 0.594 nan 8.290 nan 0.000 0.462 24 E N 1.916 121.963 120.200 -0.256 0.000 2.218 24 E HA 0.588 4.936 4.350 -0.003 0.000 0.263 24 E C -1.568 174.985 176.600 -0.079 0.000 0.879 24 E CA -0.619 55.707 56.400 -0.124 0.000 0.762 24 E CB 2.929 32.644 29.700 0.025 0.000 1.166 24 E HN 0.383 nan 8.360 nan 0.000 0.415 25 V N 2.373 122.306 119.914 0.031 0.000 2.444 25 V HA 0.537 4.656 4.120 -0.003 0.000 0.294 25 V C 0.353 176.416 176.094 -0.052 0.000 1.022 25 V CA -0.816 61.420 62.300 -0.107 0.000 0.850 25 V CB 1.739 33.479 31.823 -0.137 0.000 0.992 25 V HN 0.732 nan 8.190 nan 0.000 0.426 26 G N 3.288 111.921 108.800 -0.279 0.000 2.367 26 G HA2 0.644 4.603 3.960 -0.003 0.000 0.314 26 G HA3 0.644 4.603 3.960 -0.003 0.000 0.314 26 G C -1.570 173.173 174.900 -0.262 0.000 1.130 26 G CA -0.278 44.571 45.100 -0.419 0.000 0.864 26 G HN 0.495 nan 8.290 nan 0.000 0.486 27 Y N 0.372 120.745 120.300 0.122 0.000 2.425 27 Y HA 0.492 5.041 4.550 -0.003 0.000 0.344 27 Y C -0.165 175.803 175.900 0.113 0.000 0.969 27 Y CA -0.877 57.342 58.100 0.198 0.000 1.052 27 Y CB 2.816 41.284 38.460 0.014 0.000 1.215 27 Y HN 0.341 nan 8.280 nan 0.000 0.451 28 V N 3.462 123.475 119.914 0.164 0.000 2.378 28 V HA 0.252 4.370 4.120 -0.003 0.000 0.288 28 V C -0.634 175.542 176.094 0.137 0.000 1.016 28 V CA -1.072 61.220 62.300 -0.014 0.000 0.840 28 V CB 1.267 32.931 31.823 -0.265 0.000 0.994 28 V HN 0.923 nan 8.190 nan 0.000 0.431 29 D N 3.774 124.264 120.400 0.149 0.000 2.723 29 D HA -0.179 4.459 4.640 -0.003 0.000 0.236 29 D C 0.545 176.939 176.300 0.157 0.000 1.138 29 D CA 1.246 55.342 54.000 0.160 0.000 0.676 29 D CB -0.634 40.281 40.800 0.192 0.000 1.069 29 D HN 0.953 nan 8.370 nan 0.000 0.430 30 D N -2.217 118.272 120.400 0.148 0.000 3.059 30 D HA -0.174 4.464 4.640 -0.003 0.000 0.220 30 D C -0.193 176.281 176.300 0.291 0.000 1.169 30 D CA 1.528 55.591 54.000 0.105 0.000 0.902 30 D CB -1.484 39.320 40.800 0.007 0.000 1.116 30 D HN 0.335 nan 8.370 nan 0.000 0.417 31 T N 0.884 115.663 114.554 0.376 0.000 2.791 31 T HA 0.266 4.614 4.350 -0.003 0.000 0.288 31 T C 0.094 174.986 174.700 0.321 0.000 0.999 31 T CA -0.551 61.777 62.100 0.379 0.000 0.952 31 T CB 2.340 71.420 68.868 0.354 0.000 0.938 31 T HN 0.053 nan 8.240 nan 0.000 0.444 32 E N 2.520 122.794 120.200 0.123 0.000 2.480 32 E HA 0.046 4.394 4.350 -0.003 0.000 0.258 32 E C 0.030 176.625 176.600 -0.008 0.000 0.984 32 E CA 0.112 56.355 56.400 -0.261 0.000 0.930 32 E CB 0.256 29.729 29.700 -0.379 0.000 0.936 32 E HN 0.683 nan 8.360 nan 0.000 0.466 33 F N 3.758 123.542 119.950 -0.276 0.000 2.784 33 F HA 0.256 4.781 4.527 -0.003 0.000 0.323 33 F C -0.520 175.122 175.800 -0.264 0.000 1.085 33 F CA -0.345 57.470 58.000 -0.308 0.000 1.196 33 F CB 0.156 38.955 39.000 -0.335 0.000 1.053 33 F HN 0.119 nan 8.300 nan 0.000 0.578 34 V N -0.729 118.718 119.914 -0.778 0.000 3.178 34 V HA 0.736 4.854 4.120 -0.003 0.000 0.302 34 V C -1.078 174.740 176.094 -0.461 0.000 1.262 34 V CA -1.221 60.759 62.300 -0.534 0.000 1.030 34 V CB 1.936 33.473 31.823 -0.477 0.000 1.074 34 V HN 0.481 nan 8.190 nan 0.000 0.438 35 R N 1.834 122.072 120.500 -0.436 0.000 2.579 35 R HA 0.614 4.952 4.340 -0.003 0.000 0.260 35 R C -2.670 173.318 176.300 -0.520 0.000 1.103 35 R CA -0.525 55.305 56.100 -0.451 0.000 0.942 35 R CB 2.274 32.376 30.300 -0.330 0.000 1.251 35 R HN 0.955 nan 8.270 nan 0.000 0.450 36 F N 3.801 123.350 119.950 -0.667 0.000 2.467 36 F HA 0.454 4.979 4.527 -0.003 0.000 0.336 36 F C -1.207 174.431 175.800 -0.270 0.000 1.123 36 F CA -0.596 57.108 58.000 -0.492 0.000 0.964 36 F CB 1.643 40.364 39.000 -0.466 0.000 1.136 36 F HN 0.438 nan 8.300 nan 0.000 0.447 37 D N 3.406 123.291 120.400 -0.858 0.000 2.505 37 D HA 0.136 4.774 4.640 -0.003 0.000 0.250 37 D C 0.625 176.453 176.300 -0.787 0.000 1.164 37 D CA -0.016 53.618 54.000 -0.610 0.000 0.870 37 D CB 2.030 42.608 40.800 -0.369 0.000 1.160 37 D HN 0.609 nan 8.370 nan 0.000 0.549 38 S N 2.493 117.870 115.700 -0.538 0.000 2.474 38 S HA -0.164 4.304 4.470 -0.003 0.000 0.235 38 S C 0.866 175.366 174.600 -0.167 0.000 0.997 38 S CA 0.286 58.316 58.200 -0.284 0.000 0.949 38 S CB -0.010 63.264 63.200 0.123 0.000 0.766 38 S HN 0.377 nan 8.310 nan 0.000 0.517 39 D N 2.186 122.487 120.400 -0.165 0.000 2.671 39 D HA 0.585 5.223 4.640 -0.003 0.000 0.228 39 D C -0.157 176.073 176.300 -0.118 0.000 1.102 39 D CA 0.343 54.279 54.000 -0.108 0.000 1.044 39 D CB -0.399 40.346 40.800 -0.092 0.000 1.113 39 D HN 0.575 nan 8.370 nan 0.000 0.480 40 A N 1.407 124.161 122.820 -0.110 0.000 2.610 40 A HA 0.443 4.761 4.320 -0.003 0.000 0.291 40 A C 0.790 178.339 177.584 -0.058 0.000 1.086 40 A CA -0.697 51.283 52.037 -0.094 0.000 0.677 40 A CB 0.845 19.766 19.000 -0.130 0.000 1.278 40 A HN 0.158 nan 8.150 nan 0.000 0.414 41 E N 0.650 120.823 120.200 -0.045 0.000 2.077 41 E HA -0.102 4.246 4.350 -0.003 0.000 0.193 41 E C 0.556 177.148 176.600 -0.012 0.000 0.989 41 E CA 2.091 58.476 56.400 -0.024 0.000 0.800 41 E CB -0.066 29.621 29.700 -0.023 0.000 0.746 41 E HN 0.496 nan 8.360 nan 0.000 0.452 42 N N 0.735 119.424 118.700 -0.018 0.000 2.752 42 N HA 0.193 4.931 4.740 -0.003 0.000 0.260 42 N C -2.779 172.732 175.510 0.001 0.000 1.562 42 N CA -2.127 50.927 53.050 0.006 0.000 0.788 42 N CB 0.721 39.212 38.487 0.008 0.000 1.192 42 N HN -0.096 nan 8.380 nan 0.000 0.503 43 P HA 0.114 nan 4.420 nan 0.000 0.264 43 P C -0.675 176.695 177.300 0.116 0.000 1.183 43 P CA 0.166 63.216 63.100 -0.082 0.000 0.763 43 P CB 0.793 32.368 31.700 -0.209 0.000 0.807 44 R N 1.725 122.267 120.500 0.070 0.000 2.740 44 R HA 0.320 4.659 4.340 -0.003 0.000 0.273 44 R C -0.743 175.741 176.300 0.307 0.000 0.998 44 R CA -0.978 55.270 56.100 0.246 0.000 0.900 44 R CB 0.950 31.312 30.300 0.104 0.000 1.223 44 R HN 0.446 nan 8.270 nan 0.000 0.466 45 Y N 1.489 121.984 120.300 0.325 0.000 2.425 45 Y HA 0.097 4.645 4.550 -0.003 0.000 0.331 45 Y C 0.434 176.397 175.900 0.106 0.000 1.157 45 Y CA 1.031 59.319 58.100 0.314 0.000 1.372 45 Y CB 0.810 39.472 38.460 0.337 0.000 1.253 45 Y HN 0.367 nan 8.280 nan 0.000 0.536 46 E N 5.630 125.817 120.200 -0.023 0.000 2.367 46 E HA 0.374 4.722 4.350 -0.003 0.000 0.273 46 E C -2.835 173.593 176.600 -0.287 0.000 0.903 46 E CA -2.583 53.617 56.400 -0.334 0.000 0.764 46 E CB 1.861 31.384 29.700 -0.295 0.000 1.252 46 E HN 0.315 nan 8.360 nan 0.000 0.446 47 P HA 0.170 nan 4.420 nan 0.000 0.275 47 P C -0.097 177.068 177.300 -0.225 0.000 1.227 47 P CA -0.378 62.602 63.100 -0.200 0.000 0.781 47 P CB 0.695 32.266 31.700 -0.216 0.000 0.906 48 R N 1.396 121.760 120.500 -0.227 0.000 2.476 48 R HA 0.465 4.803 4.340 -0.003 0.000 0.276 48 R C -0.080 176.108 176.300 -0.186 0.000 0.941 48 R CA -0.122 55.854 56.100 -0.206 0.000 1.088 48 R CB 0.523 30.687 30.300 -0.225 0.000 1.216 48 R HN 0.442 nan 8.270 nan 0.000 0.533 49 A N 0.905 123.561 122.820 -0.275 0.000 2.375 49 A HA 0.439 4.757 4.320 -0.003 0.000 0.295 49 A C 0.766 178.121 177.584 -0.381 0.000 1.066 49 A CA -0.629 51.199 52.037 -0.348 0.000 0.722 49 A CB 1.821 20.439 19.000 -0.637 0.000 1.206 49 A HN 0.006 nan 8.150 nan 0.000 0.435 50 R N 2.391 122.804 120.500 -0.145 0.000 2.154 50 R HA -0.173 4.165 4.340 -0.003 0.000 0.248 50 R C 1.638 177.961 176.300 0.039 0.000 1.155 50 R CA 3.019 59.097 56.100 -0.037 0.000 0.979 50 R CB -0.366 29.959 30.300 0.040 0.000 0.869 50 R HN 0.947 nan 8.270 nan 0.000 0.452 51 W N -1.577 119.778 121.300 0.091 0.000 2.525 51 W HA -0.067 4.591 4.660 -0.003 0.000 0.259 51 W C 0.896 177.506 176.519 0.151 0.000 1.253 51 W CA 0.142 57.548 57.345 0.101 0.000 1.262 51 W CB -0.679 28.829 29.460 0.080 0.000 1.122 51 W HN 0.040 nan 8.180 nan 0.000 0.607 52 M N 1.523 121.020 119.600 -0.172 0.000 2.492 52 M HA -0.047 4.431 4.480 -0.003 0.000 0.262 52 M C 1.565 178.041 176.300 0.293 0.000 1.090 52 M CA 1.001 56.305 55.300 0.005 0.000 1.110 52 M CB -0.904 31.608 32.600 -0.147 0.000 1.407 52 M HN 0.141 nan 8.290 nan 0.000 0.470 53 E N -0.073 120.250 120.200 0.205 0.000 2.463 53 E HA -0.202 4.146 4.350 -0.003 0.000 0.201 53 E C 1.724 178.485 176.600 0.268 0.000 1.045 53 E CA 0.574 57.113 56.400 0.232 0.000 0.872 53 E CB -0.073 29.684 29.700 0.094 0.000 0.797 53 E HN 0.626 nan 8.360 nan 0.000 0.538 54 Q N 0.603 120.553 119.800 0.249 0.000 2.119 54 Q HA -0.076 4.262 4.340 -0.003 0.000 0.201 54 Q C 0.419 176.534 176.000 0.191 0.000 0.972 54 Q CA 0.567 56.492 55.803 0.203 0.000 0.847 54 Q CB 0.158 29.015 28.738 0.200 0.000 0.903 54 Q HN 0.178 nan 8.270 nan 0.000 0.433 55 E N 0.968 121.275 120.200 0.179 0.000 2.452 55 E HA 0.032 4.381 4.350 -0.003 0.000 0.261 55 E C 0.128 176.856 176.600 0.212 0.000 0.987 55 E CA 0.336 56.750 56.400 0.023 0.000 0.926 55 E CB 0.444 29.862 29.700 -0.469 0.000 0.934 55 E HN 0.230 nan 8.360 nan 0.000 0.452 56 G N 3.076 111.968 108.800 0.152 0.000 2.599 56 G HA2 0.159 4.117 3.960 -0.003 0.000 0.264 56 G HA3 0.159 4.117 3.960 -0.003 0.000 0.264 56 G C -1.297 173.795 174.900 0.320 0.000 1.200 56 G CA -0.911 44.324 45.100 0.226 0.000 0.896 56 G HN 0.315 nan 8.290 nan 0.000 0.536 57 P HA -0.158 nan 4.420 nan 0.000 0.217 57 P C 1.099 178.553 177.300 0.257 0.000 1.148 57 P CA 1.376 64.679 63.100 0.337 0.000 0.828 57 P CB 0.292 32.119 31.700 0.211 0.000 0.783 58 E N -1.225 119.084 120.200 0.181 0.000 2.106 58 E HA -0.204 4.144 4.350 -0.003 0.000 0.192 58 E C 2.202 178.863 176.600 0.101 0.000 0.984 58 E CA 0.829 57.305 56.400 0.127 0.000 0.806 58 E CB -0.639 29.127 29.700 0.109 0.000 0.750 58 E HN 0.297 nan 8.360 nan 0.000 0.458 59 Y N 0.358 120.629 120.300 -0.048 0.000 2.070 59 Y HA -0.274 4.274 4.550 -0.003 0.000 0.280 59 Y C 1.761 177.500 175.900 -0.268 0.000 1.148 59 Y CA 1.819 59.796 58.100 -0.205 0.000 1.125 59 Y CB -0.623 37.605 38.460 -0.388 0.000 0.975 59 Y HN 0.047 nan 8.280 nan 0.000 0.492 60 W N 0.546 121.894 121.300 0.079 0.000 2.342 60 W HA -0.182 4.476 4.660 -0.002 0.000 0.297 60 W C 2.481 178.948 176.519 -0.086 0.000 1.213 60 W CA 1.267 58.598 57.345 -0.024 0.000 1.251 60 W CB -0.482 29.055 29.460 0.128 0.000 1.136 60 W HN 0.164 nan 8.180 nan 0.000 0.526 61 E N 0.994 121.285 120.200 0.152 0.000 2.051 61 E HA -0.221 4.127 4.350 -0.003 0.000 0.192 61 E C 2.483 179.059 176.600 -0.040 0.000 0.991 61 E CA 2.676 59.121 56.400 0.075 0.000 0.799 61 E CB -0.466 29.281 29.700 0.078 0.000 0.748 61 E HN 0.136 nan 8.360 nan 0.000 0.449 62 R N 1.179 121.606 120.500 -0.121 0.000 2.081 62 R HA -0.071 4.267 4.340 -0.003 0.000 0.235 62 R C 2.175 178.282 176.300 -0.322 0.000 1.131 62 R CA 1.752 57.740 56.100 -0.185 0.000 0.960 62 R CB -1.380 nan 30.300 nan 0.000 0.856 62 R HN 0.231 nan 8.270 nan 0.000 0.436 63 E N 0.258 120.140 120.200 -0.531 0.000 2.072 63 E HA -0.097 4.251 4.350 -0.003 0.000 0.191 63 E C 2.167 178.464 176.600 -0.505 0.000 0.985 63 E CA 1.882 57.804 56.400 -0.797 0.000 0.801 63 E CB -0.645 28.258 29.700 -1.328 0.000 0.750 63 E HN 0.597 nan 8.360 nan 0.000 0.452 64 T N 1.356 115.811 114.554 -0.164 0.000 2.708 64 T HA -0.195 4.153 4.350 -0.003 0.000 0.266 64 T C 1.942 176.589 174.700 -0.089 0.000 1.037 64 T CA 1.719 63.844 62.100 0.042 0.000 1.146 64 T CB -0.166 68.807 68.868 0.176 0.000 0.865 64 T HN 0.055 nan 8.240 nan 0.000 0.435 65 Q N 1.241 120.984 119.800 -0.095 0.000 2.084 65 Q HA -0.045 4.293 4.340 -0.003 0.000 0.202 65 Q C 2.143 178.052 176.000 -0.151 0.000 0.978 65 Q CA 1.687 57.434 55.803 -0.092 0.000 0.844 65 Q CB -0.205 28.492 28.738 -0.068 0.000 0.898 65 Q HN 0.492 nan 8.270 nan 0.000 0.426 66 K N -0.903 119.373 120.400 -0.207 0.000 2.097 66 K HA -0.094 4.224 4.320 -0.003 0.000 0.206 66 K C 1.839 178.294 176.600 -0.241 0.000 1.049 66 K CA 1.184 57.341 56.287 -0.217 0.000 0.933 66 K CB -0.286 32.053 32.500 -0.268 0.000 0.717 66 K HN 0.239 nan 8.250 nan 0.000 0.442 67 A N 1.552 124.169 122.820 -0.339 0.000 1.877 67 A HA -0.163 4.155 4.320 -0.003 0.000 0.216 67 A C 1.856 179.125 177.584 -0.524 0.000 1.186 67 A CA 1.665 53.411 52.037 -0.485 0.000 0.620 67 A CB -0.371 18.036 19.000 -0.988 0.000 0.822 67 A HN 0.311 nan 8.150 nan 0.000 0.443 68 K N -0.723 119.426 120.400 -0.417 0.000 2.148 68 K HA -0.079 4.239 4.320 -0.003 0.000 0.204 68 K C 2.054 178.558 176.600 -0.160 0.000 1.050 68 K CA 0.949 57.128 56.287 -0.179 0.000 0.942 68 K CB -0.339 32.146 32.500 -0.026 0.000 0.724 68 K HN 0.479 nan 8.250 nan 0.000 0.446 69 G N 1.697 110.403 108.800 -0.157 0.000 2.402 69 G HA2 -0.227 3.731 3.960 -0.003 0.000 0.216 69 G HA3 -0.227 3.731 3.960 -0.003 0.000 0.216 69 G C 1.372 176.198 174.900 -0.123 0.000 1.162 69 G CA 0.454 45.485 45.100 -0.116 0.000 0.777 69 G HN 0.184 nan 8.290 nan 0.000 0.539 70 N N 0.569 119.182 118.700 -0.146 0.000 2.084 70 N HA -0.093 4.645 4.740 -0.003 0.000 0.190 70 N C 2.043 177.402 175.510 -0.253 0.000 1.030 70 N CA 1.215 54.232 53.050 -0.054 0.000 0.849 70 N CB -0.398 38.138 38.487 0.081 0.000 1.012 70 N HN 0.586 nan 8.380 nan 0.000 0.423 71 E N 0.710 120.438 120.200 -0.787 0.000 2.049 71 E HA -0.227 4.121 4.350 -0.003 0.000 0.198 71 E C 1.440 177.864 176.600 -0.293 0.000 1.007 71 E CA 1.178 56.970 56.400 -1.013 0.000 0.809 71 E CB 0.141 29.519 29.700 -0.537 0.000 0.749 71 E HN 0.258 nan 8.360 nan 0.000 0.450 72 Q N 0.039 119.741 119.800 -0.163 0.000 2.167 72 Q HA -0.081 4.257 4.340 -0.003 0.000 0.202 72 Q C 2.220 178.196 176.000 -0.040 0.000 0.970 72 Q CA 1.068 56.833 55.803 -0.065 0.000 0.855 72 Q CB -0.278 28.430 28.738 -0.051 0.000 0.911 72 Q HN 0.169 nan 8.270 nan 0.000 0.438 73 S N -0.382 115.292 115.700 -0.044 0.000 2.387 73 S HA -0.030 4.438 4.470 -0.003 0.000 0.226 73 S C 1.632 176.183 174.600 -0.080 0.000 1.026 73 S CA 0.479 58.641 58.200 -0.064 0.000 0.972 73 S CB -0.113 63.039 63.200 -0.080 0.000 0.814 73 S HN 0.289 nan 8.310 nan 0.000 0.477 74 F N 1.771 121.676 119.950 -0.075 0.000 2.259 74 F HA 0.129 4.654 4.527 -0.003 0.000 0.298 74 F C 2.479 178.284 175.800 0.009 0.000 1.088 74 F CA 1.035 59.042 58.000 0.012 0.000 1.358 74 F CB -0.209 38.842 39.000 0.084 0.000 1.040 74 F HN 0.135 nan 8.300 nan 0.000 0.505 75 R N 0.344 120.926 120.500 0.137 0.000 2.091 75 R HA -0.149 4.190 4.340 -0.003 0.000 0.238 75 R C 1.989 178.306 176.300 0.029 0.000 1.136 75 R CA 1.732 57.882 56.100 0.083 0.000 0.959 75 R CB -0.492 29.834 30.300 0.043 0.000 0.856 75 R HN 0.176 nan 8.270 nan 0.000 0.437 76 V N 1.566 121.472 119.914 -0.014 0.000 2.307 76 V HA -0.211 3.907 4.120 -0.003 0.000 0.245 76 V C 1.738 177.772 176.094 -0.100 0.000 1.045 76 V CA 1.995 64.260 62.300 -0.058 0.000 1.024 76 V CB -0.495 31.284 31.823 -0.072 0.000 0.651 76 V HN 0.359 nan 8.190 nan 0.000 0.449 77 D N 0.274 120.602 120.400 -0.120 0.000 2.149 77 D HA -0.165 4.473 4.640 -0.003 0.000 0.198 77 D C 2.144 178.347 176.300 -0.162 0.000 0.990 77 D CA 1.233 55.121 54.000 -0.186 0.000 0.839 77 D CB -0.231 40.433 40.800 -0.228 0.000 0.948 77 D HN 0.347 nan 8.370 nan 0.000 0.460 78 L N 0.405 121.608 121.223 -0.034 0.000 2.042 78 L HA -0.159 4.180 4.340 -0.003 0.000 0.210 78 L C 2.696 179.531 176.870 -0.058 0.000 1.076 78 L CA 1.166 56.015 54.840 0.015 0.000 0.749 78 L CB -0.194 41.934 42.059 0.115 0.000 0.893 78 L HN -0.044 nan 8.230 nan 0.000 0.432 79 R N -0.867 119.590 120.500 -0.071 0.000 2.075 79 R HA -0.108 4.230 4.340 -0.003 0.000 0.232 79 R C 2.272 178.462 176.300 -0.184 0.000 1.126 79 R CA 1.788 57.834 56.100 -0.090 0.000 0.963 79 R CB -0.622 29.638 30.300 -0.067 0.000 0.858 79 R HN 0.345 nan 8.270 nan 0.000 0.435 80 T N 1.970 116.359 114.554 -0.273 0.000 2.684 80 T HA -0.123 4.226 4.350 -0.003 0.000 0.267 80 T C 1.880 176.161 174.700 -0.698 0.000 1.036 80 T CA 1.131 62.939 62.100 -0.488 0.000 1.148 80 T CB -0.156 68.378 68.868 -0.556 0.000 0.863 80 T HN 0.157 nan 8.240 nan 0.000 0.436 81 L N 0.326 121.215 121.223 -0.557 0.000 2.201 81 L HA 0.015 4.353 4.340 -0.003 0.000 0.212 81 L C 2.429 179.212 176.870 -0.146 0.000 1.105 81 L CA 0.807 55.373 54.840 -0.456 0.000 0.775 81 L CB -0.586 41.066 42.059 -0.677 0.000 0.913 81 L HN 0.279 nan 8.230 nan 0.000 0.440 82 L N -0.439 120.698 121.223 -0.145 0.000 2.083 82 L HA -0.139 4.200 4.340 -0.003 0.000 0.209 82 L C 2.630 179.492 176.870 -0.012 0.000 1.083 82 L CA 1.326 56.133 54.840 -0.054 0.000 0.752 82 L CB -1.004 41.024 42.059 -0.050 0.000 0.899 82 L HN 0.312 nan 8.230 nan 0.000 0.433 83 G N -1.000 107.748 108.800 -0.088 0.000 2.414 83 G HA2 -0.268 3.691 3.960 -0.003 0.000 0.215 83 G HA3 -0.268 3.691 3.960 -0.003 0.000 0.215 83 G C 1.310 176.246 174.900 0.061 0.000 1.188 83 G CA 0.332 45.408 45.100 -0.039 0.000 0.783 83 G HN 0.176 nan 8.290 nan 0.000 0.537 84 Y N 0.003 120.231 120.300 -0.121 0.000 2.207 84 Y HA -0.068 4.480 4.550 -0.003 0.000 0.287 84 Y C 2.213 177.948 175.900 -0.274 0.000 1.156 84 Y CA 0.249 58.203 58.100 -0.242 0.000 1.182 84 Y CB -0.875 37.349 38.460 -0.394 0.000 0.979 84 Y HN 0.325 nan 8.280 nan 0.000 0.521 85 Y N -0.280 120.089 120.300 0.116 0.000 2.457 85 Y HA 0.128 4.676 4.550 -0.003 0.000 0.263 85 Y C 1.012 176.948 175.900 0.059 0.000 1.164 85 Y CA -0.044 58.109 58.100 0.089 0.000 1.274 85 Y CB -0.495 38.033 38.460 0.113 0.000 1.097 85 Y HN 0.193 nan 8.280 nan 0.000 0.523 86 N N 1.593 120.386 118.700 0.156 0.000 2.725 86 N HA -0.238 4.500 4.740 -0.003 0.000 0.251 86 N C -0.815 174.759 175.510 0.107 0.000 1.031 86 N CA -0.021 53.090 53.050 0.102 0.000 0.720 86 N CB -0.553 37.985 38.487 0.085 0.000 0.930 86 N HN 0.521 nan 8.380 nan 0.000 0.543 87 Q N 0.200 120.059 119.800 0.100 0.000 2.215 87 Q HA 0.398 4.737 4.340 -0.003 0.000 0.256 87 Q C 0.033 176.077 176.000 0.073 0.000 0.972 87 Q CA -0.647 55.206 55.803 0.084 0.000 0.889 87 Q CB 1.716 30.468 28.738 0.022 0.000 1.281 87 Q HN 0.306 nan 8.270 nan 0.000 0.456 88 S N 0.173 115.934 115.700 0.102 0.000 2.585 88 S HA 0.054 4.523 4.470 -0.003 0.000 0.273 88 S C 0.507 175.171 174.600 0.106 0.000 1.339 88 S CA -0.145 58.110 58.200 0.092 0.000 1.028 88 S CB 0.547 63.800 63.200 0.088 0.000 0.906 88 S HN 0.559 nan 8.310 nan 0.000 0.528 89 K N 2.467 122.913 120.400 0.076 0.000 2.487 89 K HA 0.098 4.416 4.320 -0.003 0.000 0.192 89 K C 1.701 178.348 176.600 0.078 0.000 1.027 89 K CA 0.594 56.925 56.287 0.074 0.000 1.054 89 K CB -0.125 32.402 32.500 0.046 0.000 0.824 89 K HN 0.752 nan 8.250 nan 0.000 0.510 90 G N 0.804 109.648 108.800 0.073 0.000 2.744 90 G HA2 0.020 3.978 3.960 -0.003 0.000 0.211 90 G HA3 0.020 3.978 3.960 -0.003 0.000 0.211 90 G C 0.577 175.501 174.900 0.041 0.000 1.146 90 G CA -0.063 45.067 45.100 0.050 0.000 0.787 90 G HN 0.269 nan 8.290 nan 0.000 0.534 91 G N -0.056 108.785 108.800 0.068 0.000 2.425 91 G HA2 0.413 4.371 3.960 -0.003 0.000 0.302 91 G HA3 0.413 4.371 3.960 -0.003 0.000 0.302 91 G C -0.248 174.576 174.900 -0.126 0.000 1.159 91 G CA -0.016 45.061 45.100 -0.039 0.000 0.865 91 G HN 0.193 nan 8.290 nan 0.000 0.515 92 S N 0.083 115.623 115.700 -0.267 0.000 2.562 92 S HA 0.505 4.973 4.470 -0.003 0.000 0.275 92 S C -0.413 173.852 174.600 -0.559 0.000 1.281 92 S CA -0.638 57.422 58.200 -0.234 0.000 1.045 92 S CB 0.260 63.373 63.200 -0.145 0.000 0.962 92 S HN 0.585 nan 8.310 nan 0.000 0.503 93 H N 1.407 120.469 119.070 -0.014 0.000 2.928 93 H HA 0.468 5.022 4.556 -0.003 0.000 0.371 93 H C -0.878 174.440 175.328 -0.017 0.000 1.186 93 H CA -0.586 55.420 56.048 -0.071 0.000 1.134 93 H CB 1.944 31.710 29.762 0.007 0.000 1.824 93 H HN 0.561 nan 8.280 nan 0.000 0.554 94 T N 2.378 116.951 114.554 0.032 0.000 2.886 94 T HA 0.500 4.848 4.350 -0.003 0.000 0.292 94 T C 0.198 175.011 174.700 0.188 0.000 1.012 94 T CA -0.577 61.574 62.100 0.084 0.000 0.982 94 T CB 1.242 70.117 68.868 0.011 0.000 1.018 94 T HN 0.287 nan 8.240 nan 0.000 0.451 95 I N 2.722 123.453 120.570 0.269 0.000 2.433 95 I HA 0.448 4.617 4.170 -0.003 0.000 0.292 95 I C -0.197 176.062 176.117 0.237 0.000 1.001 95 I CA -0.752 60.757 61.300 0.349 0.000 1.119 95 I CB 2.014 40.294 38.000 0.467 0.000 1.289 95 I HN 0.436 nan 8.210 nan 0.000 0.438 96 Q N 4.462 124.384 119.800 0.204 0.000 2.423 96 Q HA 0.791 5.129 4.340 -0.003 0.000 0.278 96 Q C -1.571 174.436 176.000 0.012 0.000 1.097 96 Q CA -0.834 55.021 55.803 0.087 0.000 0.809 96 Q CB 3.639 32.421 28.738 0.074 0.000 1.391 96 Q HN 0.388 nan 8.270 nan 0.000 0.428 97 V N 1.929 121.781 119.914 -0.104 0.000 2.932 97 V HA 0.543 4.661 4.120 -0.003 0.000 0.307 97 V C -1.017 174.943 176.094 -0.223 0.000 1.147 97 V CA -0.659 61.492 62.300 -0.248 0.000 0.951 97 V CB 2.180 33.767 31.823 -0.393 0.000 1.031 97 V HN 0.667 nan 8.190 nan 0.000 0.426 98 I N 2.710 123.145 120.570 -0.225 0.000 2.410 98 I HA 0.593 4.761 4.170 -0.003 0.000 0.286 98 I C -0.386 175.708 176.117 -0.037 0.000 1.009 98 I CA -0.152 60.937 61.300 -0.351 0.000 1.111 98 I CB 1.927 39.612 38.000 -0.525 0.000 1.262 98 I HN 0.642 nan 8.210 nan 0.000 0.443 99 S N 4.292 120.047 115.700 0.091 0.000 2.614 99 S HA 0.935 5.403 4.470 -0.003 0.000 0.288 99 S C -0.475 174.366 174.600 0.402 0.000 1.137 99 S CA -0.258 58.102 58.200 0.267 0.000 0.992 99 S CB 1.586 64.929 63.200 0.238 0.000 1.026 99 S HN 0.980 nan 8.310 nan 0.000 0.486 100 G N 1.582 110.654 108.800 0.454 0.000 2.321 100 G HA2 0.466 4.424 3.960 -0.003 0.000 0.296 100 G HA3 0.466 4.424 3.960 -0.003 0.000 0.296 100 G C -1.074 174.099 174.900 0.455 0.000 1.287 100 G CA 0.057 45.439 45.100 0.470 0.000 0.846 100 G HN 1.623 nan 8.290 nan 0.000 0.508 101 c N -0.734 118.084 118.600 0.363 0.000 2.698 101 c HA 0.932 5.501 4.570 -0.003 0.000 0.309 101 c C -0.588 173.667 174.090 0.274 0.000 1.186 101 c CA -0.965 55.549 56.329 0.309 0.000 1.474 101 c CB 0.935 43.560 42.510 0.191 0.000 2.020 101 c HN 1.141 nan 8.230 nan 0.000 0.474 102 E N 1.643 122.007 120.200 0.274 0.000 2.191 102 E HA 0.647 4.995 4.350 -0.003 0.000 0.263 102 E C -0.554 176.135 176.600 0.147 0.000 0.881 102 E CA -0.666 55.864 56.400 0.216 0.000 0.757 102 E CB 1.809 31.663 29.700 0.256 0.000 1.147 102 E HN 1.130 nan 8.360 nan 0.000 0.414 103 V N 0.698 120.687 119.914 0.125 0.000 2.769 103 V HA 0.873 4.991 4.120 -0.003 0.000 0.312 103 V C 0.519 176.650 176.094 0.062 0.000 1.058 103 V CA -0.141 62.212 62.300 0.088 0.000 0.952 103 V CB 1.398 33.274 31.823 0.089 0.000 1.019 103 V HN 0.765 nan 8.190 nan 0.000 0.445 104 G N 1.607 110.429 108.800 0.037 0.000 2.563 104 G HA2 0.401 4.360 3.960 -0.003 0.000 0.283 104 G HA3 0.401 4.360 3.960 -0.003 0.000 0.283 104 G C 0.771 175.678 174.900 0.012 0.000 1.309 104 G CA 0.076 45.184 45.100 0.012 0.000 1.022 104 G HN 1.029 nan 8.290 nan 0.000 0.501 105 S N 0.277 115.972 115.700 -0.008 0.000 2.400 105 S HA -0.145 4.323 4.470 -0.003 0.000 0.232 105 S C 1.789 176.396 174.600 0.013 0.000 1.025 105 S CA 1.667 59.865 58.200 -0.003 0.000 0.993 105 S CB -0.204 62.986 63.200 -0.018 0.000 0.808 105 S HN 0.795 nan 8.310 nan 0.000 0.478 106 D N 0.444 120.849 120.400 0.008 0.000 2.363 106 D HA 0.188 4.827 4.640 -0.003 0.000 0.226 106 D C 1.274 177.580 176.300 0.011 0.000 1.020 106 D CA 0.723 54.727 54.000 0.007 0.000 0.892 106 D CB -0.770 40.030 40.800 0.001 0.000 0.900 106 D HN 0.407 nan 8.370 nan 0.000 0.531 107 G N 0.057 108.871 108.800 0.022 0.000 2.157 107 G HA2 -0.303 3.655 3.960 -0.003 0.000 0.248 107 G HA3 -0.303 3.655 3.960 -0.003 0.000 0.248 107 G C 0.229 175.140 174.900 0.018 0.000 0.979 107 G CA -0.086 45.028 45.100 0.023 0.000 0.650 107 G HN 0.445 nan 8.290 nan 0.000 0.529 108 R N -0.639 119.871 120.500 0.016 0.000 2.536 108 R HA 0.596 4.934 4.340 -0.003 0.000 0.279 108 R C 0.132 176.446 176.300 0.023 0.000 1.001 108 R CA -0.994 55.114 56.100 0.013 0.000 1.027 108 R CB 1.319 31.622 30.300 0.006 0.000 1.096 108 R HN 0.207 nan 8.270 nan 0.000 0.502 109 L N 2.654 123.890 121.223 0.022 0.000 2.462 109 L HA 0.017 4.355 4.340 -0.003 0.000 0.272 109 L C 0.569 177.453 176.870 0.024 0.000 1.166 109 L CA 0.743 55.603 54.840 0.033 0.000 0.880 109 L CB 0.374 42.449 42.059 0.026 0.000 1.142 109 L HN 0.664 nan 8.230 nan 0.000 0.473 110 L N 4.065 125.311 121.223 0.037 0.000 2.316 110 L HA 0.294 4.632 4.340 -0.003 0.000 0.207 110 L C 0.843 177.714 176.870 0.002 0.000 1.070 110 L CA 0.163 55.017 54.840 0.023 0.000 0.820 110 L CB 0.051 42.133 42.059 0.037 0.000 0.992 110 L HN 0.671 nan 8.230 nan 0.000 0.466 111 R N -0.732 119.776 120.500 0.013 0.000 2.594 111 R HA 0.472 4.810 4.340 -0.003 0.000 0.265 111 R C -1.161 175.094 176.300 -0.075 0.000 1.070 111 R CA -0.390 55.655 56.100 -0.092 0.000 0.909 111 R CB 1.752 31.951 30.300 -0.170 0.000 1.243 111 R HN 0.001 nan 8.270 nan 0.000 0.455 112 G N 1.952 110.649 108.800 -0.171 0.000 2.454 112 G HA2 0.611 4.570 3.960 -0.003 0.000 0.329 112 G HA3 0.611 4.570 3.960 -0.003 0.000 0.329 112 G C -1.754 173.042 174.900 -0.173 0.000 1.177 112 G CA -0.306 44.784 45.100 -0.016 0.000 0.951 112 G HN 0.381 nan 8.290 nan 0.000 0.485 113 Y N -0.718 119.665 120.300 0.139 0.000 2.421 113 Y HA 0.572 5.120 4.550 -0.003 0.000 0.339 113 Y C -0.024 175.987 175.900 0.184 0.000 0.996 113 Y CA -0.915 57.268 58.100 0.137 0.000 1.046 113 Y CB 3.061 41.590 38.460 0.114 0.000 1.226 113 Y HN 0.484 nan 8.280 nan 0.000 0.445 114 Q N 3.221 123.232 119.800 0.352 0.000 3.660 114 Q HA 0.280 4.618 4.340 -0.003 0.000 0.194 114 Q C -1.870 174.428 176.000 0.496 0.000 0.872 114 Q CA -0.514 55.529 55.803 0.399 0.000 0.756 114 Q CB 0.791 29.784 28.738 0.425 0.000 1.443 114 Q HN 0.715 nan 8.270 nan 0.000 0.460 115 Q N 1.158 121.190 119.800 0.387 0.000 2.365 115 Q HA 0.613 4.951 4.340 -0.003 0.000 0.269 115 Q C -1.077 175.147 176.000 0.373 0.000 1.061 115 Q CA -0.955 55.104 55.803 0.427 0.000 0.816 115 Q CB 1.912 30.826 28.738 0.292 0.000 1.325 115 Q HN 0.312 nan 8.270 nan 0.000 0.446 116 Y N 0.212 120.712 120.300 0.334 0.000 2.509 116 Y HA 0.793 5.342 4.550 -0.003 0.000 0.341 116 Y C -0.361 175.734 175.900 0.325 0.000 1.038 116 Y CA -0.724 57.578 58.100 0.337 0.000 1.089 116 Y CB 2.613 41.320 38.460 0.412 0.000 1.241 116 Y HN 0.895 nan 8.280 nan 0.000 0.468 117 A N 1.645 124.724 122.820 0.432 0.000 2.515 117 A HA 0.695 5.013 4.320 -0.003 0.000 0.298 117 A C -2.504 175.300 177.584 0.367 0.000 1.059 117 A CA -0.666 51.586 52.037 0.359 0.000 0.698 117 A CB 1.322 20.455 19.000 0.221 0.000 1.289 117 A HN 0.607 nan 8.150 nan 0.000 0.404 118 Y N 1.275 121.679 120.300 0.173 0.000 2.338 118 Y HA 0.446 4.994 4.550 -0.003 0.000 0.333 118 Y C -0.258 175.673 175.900 0.053 0.000 0.968 118 Y CA -1.037 57.104 58.100 0.069 0.000 1.123 118 Y CB 1.227 39.684 38.460 -0.005 0.000 1.165 118 Y HN 0.884 nan 8.280 nan 0.000 0.452 119 D N 4.480 124.655 120.400 -0.375 0.000 2.751 119 D HA -0.189 4.449 4.640 -0.003 0.000 0.233 119 D C 1.166 177.398 176.300 -0.114 0.000 1.149 119 D CA 1.999 55.806 54.000 -0.322 0.000 0.682 119 D CB -1.152 39.350 40.800 -0.497 0.000 1.068 119 D HN 1.299 nan 8.370 nan 0.000 0.429 120 G N -1.927 106.862 108.800 -0.018 0.000 2.159 120 G HA2 -0.335 3.623 3.960 -0.003 0.000 0.256 120 G HA3 -0.335 3.623 3.960 -0.003 0.000 0.256 120 G C 0.411 175.348 174.900 0.062 0.000 0.977 120 G CA 0.372 45.487 45.100 0.026 0.000 0.652 120 G HN 0.614 nan 8.290 nan 0.000 0.531 121 C N 0.898 120.256 119.300 0.097 0.000 2.507 121 C HA 0.601 5.059 4.460 -0.003 0.000 0.319 121 C C 0.183 175.300 174.990 0.213 0.000 1.208 121 C CA -1.322 57.776 59.018 0.134 0.000 1.619 121 C CB 1.475 29.290 27.740 0.125 0.000 2.230 121 C HN 0.459 nan 8.230 nan 0.000 0.492 122 D N 0.603 121.119 120.400 0.195 0.000 2.548 122 D HA -0.015 4.623 4.640 -0.003 0.000 0.231 122 D C -0.018 176.470 176.300 0.314 0.000 1.142 122 D CA 0.691 54.832 54.000 0.236 0.000 0.866 122 D CB 0.529 41.434 40.800 0.175 0.000 1.190 122 D HN 0.724 nan 8.370 nan 0.000 0.469 123 Y N 2.276 122.709 120.300 0.223 0.000 2.740 123 Y HA 0.400 4.948 4.550 -0.003 0.000 0.257 123 Y C 0.196 176.176 175.900 0.134 0.000 1.064 123 Y CA 0.096 58.319 58.100 0.205 0.000 1.351 123 Y CB 0.697 39.308 38.460 0.251 0.000 1.439 123 Y HN 0.431 nan 8.280 nan 0.000 0.488 124 I N 0.420 121.121 120.570 0.219 0.000 2.908 124 I HA 0.629 4.797 4.170 -0.003 0.000 0.300 124 I C -1.951 174.411 176.117 0.409 0.000 1.385 124 I CA -0.949 60.427 61.300 0.128 0.000 1.004 124 I CB 2.079 39.989 38.000 -0.151 0.000 1.309 124 I HN 0.171 nan 8.210 nan 0.000 0.449 125 A N 5.401 128.495 122.820 0.456 0.000 2.572 125 A HA 0.674 4.992 4.320 -0.003 0.000 0.295 125 A C -1.978 175.917 177.584 0.518 0.000 1.072 125 A CA -0.517 51.827 52.037 0.512 0.000 0.691 125 A CB 1.729 20.922 19.000 0.321 0.000 1.291 125 A HN 0.608 nan 8.150 nan 0.000 0.404 126 L N 1.611 123.043 121.223 0.349 0.000 2.331 126 L HA 0.320 4.659 4.340 -0.003 0.000 0.278 126 L C 0.268 177.068 176.870 -0.117 0.000 1.106 126 L CA 0.233 54.959 54.840 -0.190 0.000 0.824 126 L CB -0.027 41.845 42.059 -0.311 0.000 1.142 126 L HN 0.769 nan 8.230 nan 0.000 0.443 127 N N 3.231 121.816 118.700 -0.193 0.000 2.444 127 N HA 0.037 4.775 4.740 -0.003 0.000 0.255 127 N C 0.564 175.992 175.510 -0.137 0.000 1.255 127 N CA -0.556 52.425 53.050 -0.115 0.000 0.933 127 N CB 0.549 38.976 38.487 -0.100 0.000 1.143 127 N HN 0.621 nan 8.380 nan 0.000 0.453 128 E N 0.975 121.112 120.200 -0.104 0.000 2.219 128 E HA -0.233 4.115 4.350 -0.003 0.000 0.198 128 E C 0.839 177.377 176.600 -0.104 0.000 0.998 128 E CA 1.283 57.617 56.400 -0.111 0.000 0.818 128 E CB -0.258 29.391 29.700 -0.085 0.000 0.741 128 E HN 0.654 nan 8.360 nan 0.000 0.477 129 D N 0.121 120.461 120.400 -0.100 0.000 2.371 129 D HA -0.142 4.496 4.640 -0.003 0.000 0.221 129 D C 1.074 177.307 176.300 -0.111 0.000 0.986 129 D CA 0.103 54.049 54.000 -0.090 0.000 0.899 129 D CB -0.489 40.264 40.800 -0.078 0.000 0.902 129 D HN 0.156 nan 8.370 nan 0.000 0.530 130 L N -1.471 119.659 121.223 -0.155 0.000 3.839 130 L HA -0.309 4.030 4.340 -0.003 0.000 0.416 130 L C 0.933 177.682 176.870 -0.202 0.000 1.195 130 L CA 0.863 55.594 54.840 -0.182 0.000 0.946 130 L CB -1.591 40.406 42.059 -0.103 0.000 1.891 130 L HN 0.221 nan 8.230 nan 0.000 0.963 131 K N -1.448 118.814 120.400 -0.230 0.000 2.548 131 K HA 0.173 4.491 4.320 -0.003 0.000 0.209 131 K C 0.822 177.276 176.600 -0.242 0.000 1.420 131 K CA 0.897 57.074 56.287 -0.184 0.000 0.985 131 K CB 1.138 33.583 32.500 -0.092 0.000 1.249 131 K HN 0.465 nan 8.250 nan 0.000 0.557 132 T N -1.667 112.708 114.554 -0.298 0.000 2.930 132 T HA 0.581 4.929 4.350 -0.003 0.000 0.290 132 T C -1.194 173.270 174.700 -0.393 0.000 1.052 132 T CA -0.830 61.127 62.100 -0.238 0.000 1.017 132 T CB 1.278 70.111 68.868 -0.059 0.000 1.137 132 T HN 0.085 nan 8.240 nan 0.000 0.511 133 W N -0.012 121.333 121.300 0.075 0.000 2.689 133 W HA 0.590 5.248 4.660 -0.003 0.000 0.340 133 W C -0.392 176.151 176.519 0.039 0.000 1.060 133 W CA -0.782 56.615 57.345 0.087 0.000 1.218 133 W CB 1.899 31.433 29.460 0.124 0.000 1.410 133 W HN 0.579 nan 8.180 nan 0.000 0.528 134 T N 2.553 117.280 114.554 0.287 0.000 2.788 134 T HA 0.607 4.956 4.350 -0.003 0.000 0.296 134 T C -0.208 174.557 174.700 0.108 0.000 1.009 134 T CA -0.422 61.768 62.100 0.150 0.000 0.949 134 T CB 0.513 69.450 68.868 0.114 0.000 0.946 134 T HN 0.492 nan 8.240 nan 0.000 0.453 135 A N 2.277 125.107 122.820 0.016 0.000 2.301 135 A HA 0.740 5.058 4.320 -0.003 0.000 0.298 135 A C 1.293 178.827 177.584 -0.084 0.000 1.185 135 A CA -0.563 51.407 52.037 -0.113 0.000 0.830 135 A CB 0.497 19.383 19.000 -0.190 0.000 1.112 135 A HN 0.935 nan 8.150 nan 0.000 0.508 136 A N 1.936 124.695 122.820 -0.101 0.000 2.072 136 A HA 0.366 4.684 4.320 -0.003 0.000 0.216 136 A C 0.594 178.166 177.584 -0.020 0.000 1.156 136 A CA 1.496 53.522 52.037 -0.018 0.000 0.701 136 A CB -0.284 18.747 19.000 0.052 0.000 0.816 136 A HN 0.948 nan 8.150 nan 0.000 0.458 137 D N -4.298 116.051 120.400 -0.086 0.000 2.838 137 D HA 0.257 4.895 4.640 -0.003 0.000 0.334 137 D C 0.580 176.792 176.300 -0.147 0.000 1.315 137 D CA -0.658 53.309 54.000 -0.055 0.000 0.917 137 D CB -0.231 40.607 40.800 0.064 0.000 1.435 137 D HN -0.191 nan 8.370 nan 0.000 0.517 138 M N 0.072 119.594 119.600 -0.129 0.000 2.117 138 M HA 0.002 4.480 4.480 -0.003 0.000 0.262 138 M C 2.067 178.173 176.300 -0.323 0.000 1.065 138 M CA 2.056 57.239 55.300 -0.194 0.000 1.114 138 M CB -1.506 31.004 32.600 -0.149 0.000 1.361 138 M HN 0.689 nan 8.290 nan 0.000 0.408 139 A N 0.410 122.999 122.820 -0.385 0.000 1.865 139 A HA -0.050 4.268 4.320 -0.003 0.000 0.217 139 A C 2.419 179.693 177.584 -0.517 0.000 1.191 139 A CA 2.345 54.056 52.037 -0.543 0.000 0.623 139 A CB -1.056 17.477 19.000 -0.778 0.000 0.826 139 A HN 0.490 nan 8.150 nan 0.000 0.444 140 A N -0.499 121.958 122.820 -0.606 0.000 2.024 140 A HA -0.037 4.281 4.320 -0.003 0.000 0.220 140 A C 2.087 179.310 177.584 -0.601 0.000 1.164 140 A CA 1.427 52.877 52.037 -0.977 0.000 0.643 140 A CB -0.601 17.721 19.000 -1.130 0.000 0.806 140 A HN 0.501 nan 8.150 nan 0.000 0.451 141 L N -0.699 120.263 121.223 -0.435 0.000 2.201 141 L HA -0.156 4.182 4.340 -0.003 0.000 0.212 141 L C 2.302 178.974 176.870 -0.329 0.000 1.105 141 L CA 0.899 55.548 54.840 -0.319 0.000 0.775 141 L CB -0.453 41.462 42.059 -0.240 0.000 0.913 141 L HN 0.423 nan 8.230 nan 0.000 0.440 142 I N -0.797 119.496 120.570 -0.461 0.000 2.233 142 I HA -0.229 3.939 4.170 -0.003 0.000 0.243 142 I C 2.453 178.316 176.117 -0.423 0.000 1.093 142 I CA 1.341 62.356 61.300 -0.474 0.000 1.380 142 I CB -0.521 36.940 38.000 -0.898 0.000 1.067 142 I HN 0.183 nan 8.210 nan 0.000 0.413 143 T N 0.622 114.867 114.554 -0.516 0.000 2.746 143 T HA -0.213 4.136 4.350 -0.003 0.000 0.267 143 T C 1.914 176.118 174.700 -0.827 0.000 1.039 143 T CA 1.377 63.047 62.100 -0.717 0.000 1.142 143 T CB -0.176 68.176 68.868 -0.861 0.000 0.866 143 T HN 0.272 nan 8.240 nan 0.000 0.444 144 K N 0.405 120.444 120.400 -0.601 0.000 2.009 144 K HA -0.223 4.095 4.320 -0.003 0.000 0.210 144 K C 2.254 178.762 176.600 -0.153 0.000 1.049 144 K CA 1.690 57.740 56.287 -0.395 0.000 0.929 144 K CB -0.314 32.058 32.500 -0.214 0.000 0.714 144 K HN 0.574 nan 8.250 nan 0.000 0.440 145 H N 0.161 119.101 119.070 -0.217 0.000 2.319 145 H HA -0.162 4.392 4.556 -0.003 0.000 0.299 145 H C 2.208 177.487 175.328 -0.082 0.000 1.092 145 H CA 1.877 57.853 56.048 -0.120 0.000 1.302 145 H CB 0.162 29.843 29.762 -0.134 0.000 1.373 145 H HN 0.159 nan 8.280 nan 0.000 0.497 146 K N -0.011 120.254 120.400 -0.225 0.000 2.026 146 K HA -0.173 4.145 4.320 -0.003 0.000 0.208 146 K C 2.034 178.652 176.600 0.031 0.000 1.048 146 K CA 1.587 57.751 56.287 -0.205 0.000 0.929 146 K CB -0.147 32.237 32.500 -0.193 0.000 0.713 146 K HN 0.325 nan 8.250 nan 0.000 0.439 147 W N 1.805 122.962 121.300 -0.238 0.000 2.402 147 W HA -0.047 4.611 4.660 -0.003 0.000 0.286 147 W C 1.788 178.279 176.519 -0.046 0.000 1.221 147 W CA 0.662 57.864 57.345 -0.238 0.000 1.257 147 W CB -0.542 28.551 29.460 -0.611 0.000 1.120 147 W HN 0.276 nan 8.180 nan 0.000 0.551 148 E N -0.253 120.080 120.200 0.221 0.000 2.072 148 E HA -0.211 4.137 4.350 -0.003 0.000 0.191 148 E C 2.006 178.710 176.600 0.174 0.000 0.985 148 E CA 1.194 57.746 56.400 0.254 0.000 0.801 148 E CB -0.334 29.509 29.700 0.237 0.000 0.750 148 E HN 0.390 nan 8.360 nan 0.000 0.452 149 Q N -0.059 119.811 119.800 0.117 0.000 2.172 149 Q HA -0.042 4.296 4.340 -0.003 0.000 0.200 149 Q C 1.979 178.013 176.000 0.057 0.000 0.964 149 Q CA 1.097 56.940 55.803 0.067 0.000 0.855 149 Q CB 0.040 28.771 28.738 -0.012 0.000 0.918 149 Q HN 0.189 nan 8.270 nan 0.000 0.444 150 A N 0.070 122.930 122.820 0.067 0.000 2.208 150 A HA 0.248 4.567 4.320 -0.003 0.000 0.209 150 A C 1.441 179.058 177.584 0.055 0.000 1.161 150 A CA 0.740 52.806 52.037 0.048 0.000 0.782 150 A CB -0.273 18.750 19.000 0.039 0.000 0.816 150 A HN 0.431 nan 8.150 nan 0.000 0.477 151 G N 0.045 108.904 108.800 0.099 0.000 2.221 151 G HA2 -0.330 3.628 3.960 -0.003 0.000 0.265 151 G HA3 -0.330 3.628 3.960 -0.003 0.000 0.265 151 G C 0.574 175.537 174.900 0.106 0.000 1.041 151 G CA 1.001 46.166 45.100 0.107 0.000 0.807 151 G HN 0.606 nan 8.290 nan 0.000 0.502 152 E N 0.274 120.543 120.200 0.116 0.000 2.118 152 E HA 0.074 4.422 4.350 -0.003 0.000 0.195 152 E C 2.677 179.414 176.600 0.228 0.000 0.992 152 E CA 2.375 58.794 56.400 0.032 0.000 0.804 152 E CB -0.547 28.963 29.700 -0.316 0.000 0.741 152 E HN 1.035 nan 8.360 nan 0.000 0.458 153 A N 0.437 123.502 122.820 0.409 0.000 1.902 153 A HA -0.208 4.110 4.320 -0.003 0.000 0.217 153 A C 2.019 179.636 177.584 0.056 0.000 1.181 153 A CA 1.827 53.965 52.037 0.168 0.000 0.623 153 A CB -0.617 18.371 19.000 -0.021 0.000 0.818 153 A HN 0.308 nan 8.150 nan 0.000 0.443 154 E N -0.579 119.665 120.200 0.073 0.000 2.106 154 E HA -0.140 4.208 4.350 -0.003 0.000 0.192 154 E C 2.140 178.773 176.600 0.055 0.000 0.984 154 E CA 1.218 57.646 56.400 0.047 0.000 0.806 154 E CB -0.230 29.497 29.700 0.046 0.000 0.750 154 E HN 0.633 nan 8.360 nan 0.000 0.458 155 R N 0.273 120.809 120.500 0.059 0.000 2.081 155 R HA -0.090 4.248 4.340 -0.003 0.000 0.235 155 R C 2.007 178.361 176.300 0.091 0.000 1.131 155 R CA 1.032 57.165 56.100 0.054 0.000 0.960 155 R CB -0.195 30.111 30.300 0.011 0.000 0.856 155 R HN 0.181 nan 8.270 nan 0.000 0.436 156 L N 0.219 121.499 121.223 0.095 0.000 2.156 156 L HA -0.044 4.294 4.340 -0.003 0.000 0.208 156 L C 2.755 179.720 176.870 0.158 0.000 1.095 156 L CA 1.090 56.018 54.840 0.147 0.000 0.770 156 L CB -0.287 41.856 42.059 0.140 0.000 0.914 156 L HN 0.165 nan 8.230 nan 0.000 0.439 157 R N -0.115 120.433 120.500 0.080 0.000 2.096 157 R HA -0.182 4.156 4.340 -0.003 0.000 0.235 157 R C 2.244 178.591 176.300 0.078 0.000 1.127 157 R CA 1.346 57.479 56.100 0.054 0.000 0.968 157 R CB -0.208 30.099 30.300 0.012 0.000 0.861 157 R HN 0.363 nan 8.270 nan 0.000 0.440 158 A N 0.188 123.064 122.820 0.093 0.000 1.877 158 A HA -0.234 4.084 4.320 -0.003 0.000 0.216 158 A C 2.010 179.671 177.584 0.128 0.000 1.186 158 A CA 1.430 53.523 52.037 0.092 0.000 0.620 158 A CB -0.915 18.139 19.000 0.091 0.000 0.822 158 A HN 0.620 nan 8.150 nan 0.000 0.443 159 Y N 0.537 120.880 120.300 0.071 0.000 2.145 159 Y HA -0.146 4.402 4.550 -0.003 0.000 0.286 159 Y C 1.959 177.935 175.900 0.127 0.000 1.145 159 Y CA 1.909 60.072 58.100 0.104 0.000 1.148 159 Y CB -0.358 38.165 38.460 0.105 0.000 0.981 159 Y HN 0.201 nan 8.280 nan 0.000 0.507 160 L N 0.069 121.360 121.223 0.114 0.000 2.046 160 L HA -0.202 4.137 4.340 -0.003 0.000 0.208 160 L C 2.289 179.149 176.870 -0.016 0.000 1.077 160 L CA 1.893 56.757 54.840 0.040 0.000 0.747 160 L CB -0.527 41.624 42.059 0.153 0.000 0.896 160 L HN 0.295 nan 8.230 nan 0.000 0.432 161 E N -0.585 119.618 120.200 0.005 0.000 2.230 161 E HA -0.037 4.312 4.350 -0.003 0.000 0.192 161 E C 1.810 178.398 176.600 -0.020 0.000 0.987 161 E CA 0.707 57.106 56.400 -0.002 0.000 0.841 161 E CB 0.109 29.813 29.700 0.007 0.000 0.783 161 E HN 0.551 nan 8.360 nan 0.000 0.481 162 G N 0.493 109.273 108.800 -0.032 0.000 2.495 162 G HA2 -0.080 3.878 3.960 -0.003 0.000 0.219 162 G HA3 -0.080 3.878 3.960 -0.003 0.000 0.219 162 G C 1.398 176.259 174.900 -0.064 0.000 1.875 162 G CA 0.490 45.568 45.100 -0.036 0.000 0.757 162 G HN 0.039 nan 8.290 nan 0.000 0.682 163 T N 0.766 115.293 114.554 -0.046 0.000 2.594 163 T HA -0.336 4.012 4.350 -0.003 0.000 0.266 163 T C 2.289 176.990 174.700 0.001 0.000 1.070 163 T CA 1.858 63.971 62.100 0.021 0.000 1.166 163 T CB -0.957 68.001 68.868 0.150 0.000 0.862 163 T HN 0.377 nan 8.240 nan 0.000 0.436 164 c N 1.148 119.512 118.600 -0.393 0.000 2.413 164 c HA -0.089 4.479 4.570 -0.003 0.000 0.276 164 c C 2.840 176.954 174.090 0.041 0.000 1.236 164 c CA 0.983 57.178 56.329 -0.223 0.000 1.735 164 c CB -1.333 40.940 42.510 -0.395 0.000 2.031 164 c HN 0.455 nan 8.230 nan 0.000 0.474 165 V N 0.509 120.413 119.914 -0.016 0.000 2.295 165 V HA -0.222 3.896 4.120 -0.003 0.000 0.246 165 V C 2.394 178.480 176.094 -0.013 0.000 1.049 165 V CA 2.486 64.794 62.300 0.013 0.000 1.024 165 V CB -0.881 30.938 31.823 -0.007 0.000 0.648 165 V HN 0.598 nan 8.190 nan 0.000 0.447 166 E N -1.166 118.995 120.200 -0.066 0.000 2.077 166 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 166 E C 2.030 178.481 176.600 -0.249 0.000 0.989 166 E CA 1.762 58.057 56.400 -0.176 0.000 0.800 166 E CB -0.215 29.333 29.700 -0.254 0.000 0.746 166 E HN 0.714 nan 8.360 nan 0.000 0.452 167 W N 0.475 121.682 121.300 -0.154 0.000 2.381 167 W HA -0.141 4.517 4.660 -0.003 0.000 0.301 167 W C 2.167 178.429 176.519 -0.428 0.000 1.205 167 W CA 0.233 57.378 57.345 -0.333 0.000 1.285 167 W CB -0.362 29.017 29.460 -0.135 0.000 1.133 167 W HN 0.152 nan 8.180 nan 0.000 0.521 168 L N 1.237 122.537 121.223 0.128 0.000 2.042 168 L HA -0.198 4.141 4.340 -0.003 0.000 0.210 168 L C 2.281 179.149 176.870 -0.003 0.000 1.076 168 L CA 1.923 56.853 54.840 0.149 0.000 0.749 168 L CB -0.899 41.248 42.059 0.146 0.000 0.893 168 L HN -0.054 nan 8.230 nan 0.000 0.432 169 R N -0.762 119.699 120.500 -0.065 0.000 2.080 169 R HA -0.206 4.133 4.340 -0.003 0.000 0.236 169 R C 2.477 178.700 176.300 -0.129 0.000 1.137 169 R CA 1.870 57.908 56.100 -0.102 0.000 0.943 169 R CB -0.585 29.648 30.300 -0.111 0.000 0.846 169 R HN 0.396 nan 8.270 nan 0.000 0.431 170 R N 0.148 120.529 120.500 -0.198 0.000 2.096 170 R HA -0.209 4.129 4.340 -0.003 0.000 0.240 170 R C 1.955 178.224 176.300 -0.052 0.000 1.139 170 R CA 1.829 57.807 56.100 -0.202 0.000 0.952 170 R CB -0.286 29.793 30.300 -0.367 0.000 0.854 170 R HN 0.229 nan 8.270 nan 0.000 0.436 171 Y N 0.752 121.116 120.300 0.106 0.000 2.200 171 Y HA -0.136 4.412 4.550 -0.003 0.000 0.290 171 Y C 2.199 178.019 175.900 -0.134 0.000 1.137 171 Y CA 0.871 59.059 58.100 0.147 0.000 1.163 171 Y CB -0.584 37.970 38.460 0.157 0.000 0.988 171 Y HN 0.055 nan 8.280 nan 0.000 0.518 172 L N -0.459 120.717 121.223 -0.078 0.000 2.083 172 L HA -0.240 4.098 4.340 -0.003 0.000 0.209 172 L C 2.228 178.942 176.870 -0.261 0.000 1.083 172 L CA 1.273 55.938 54.840 -0.292 0.000 0.752 172 L CB -0.404 41.454 42.059 -0.335 0.000 0.899 172 L HN 0.053 nan 8.230 nan 0.000 0.433 173 K N 0.251 120.562 120.400 -0.148 0.000 2.152 173 K HA -0.136 4.183 4.320 -0.003 0.000 0.206 173 K C 1.618 178.157 176.600 -0.102 0.000 1.048 173 K CA 1.397 57.619 56.287 -0.110 0.000 0.933 173 K CB -0.308 32.151 32.500 -0.069 0.000 0.721 173 K HN 0.445 nan 8.250 nan 0.000 0.447 174 N N -1.578 117.072 118.700 -0.083 0.000 2.405 174 N HA 0.029 4.768 4.740 -0.003 0.000 0.175 174 N C 0.625 175.969 175.510 -0.276 0.000 1.051 174 N CA 0.649 53.694 53.050 -0.009 0.000 0.899 174 N CB 0.636 39.293 38.487 0.283 0.000 1.000 174 N HN 0.156 nan 8.380 nan 0.000 0.451 175 G N 0.223 108.555 108.800 -0.780 0.000 4.921 175 G HA2 -0.001 3.957 3.960 -0.003 0.000 0.248 175 G HA3 -0.001 3.957 3.960 -0.003 0.000 0.248 175 G C 0.183 174.593 174.900 -0.816 0.000 1.026 175 G CA -0.347 43.960 45.100 -1.321 0.000 0.825 175 G HN 0.013 nan 8.290 nan 0.000 0.538 176 N N 1.470 119.893 118.700 -0.462 0.000 2.083 176 N HA -0.030 4.709 4.740 -0.003 0.000 0.190 176 N C 2.510 177.912 175.510 -0.180 0.000 1.047 176 N CA 1.964 54.833 53.050 -0.302 0.000 0.845 176 N CB -0.084 38.280 38.487 -0.205 0.000 1.025 176 N HN 0.189 nan 8.380 nan 0.000 0.428 177 A N -0.449 122.291 122.820 -0.135 0.000 1.978 177 A HA -0.171 4.147 4.320 -0.003 0.000 0.220 177 A C 2.241 179.790 177.584 -0.058 0.000 1.170 177 A CA 2.514 54.512 52.037 -0.064 0.000 0.636 177 A CB -1.621 17.350 19.000 -0.047 0.000 0.810 177 A HN 0.697 nan 8.150 nan 0.000 0.448 178 T N -0.963 113.512 114.554 -0.132 0.000 2.708 178 T HA -0.125 4.223 4.350 -0.003 0.000 0.266 178 T C 1.769 176.460 174.700 -0.014 0.000 1.037 178 T CA 1.515 63.560 62.100 -0.090 0.000 1.146 178 T CB -0.671 68.074 68.868 -0.204 0.000 0.865 178 T HN 0.342 nan 8.240 nan 0.000 0.435 179 L N 0.503 121.697 121.223 -0.049 0.000 2.201 179 L HA 0.141 4.479 4.340 -0.003 0.000 0.212 179 L C 2.577 179.528 176.870 0.135 0.000 1.105 179 L CA 0.745 55.630 54.840 0.075 0.000 0.775 179 L CB -0.706 41.374 42.059 0.035 0.000 0.913 179 L HN 0.244 nan 8.230 nan 0.000 0.440 180 L N -0.290 120.985 121.223 0.087 0.000 2.465 180 L HA -0.065 4.273 4.340 -0.003 0.000 0.224 180 L C 1.574 178.522 176.870 0.130 0.000 1.145 180 L CA 0.026 54.926 54.840 0.100 0.000 0.834 180 L CB -0.607 41.489 42.059 0.063 0.000 0.944 180 L HN 0.271 nan 8.230 nan 0.000 0.451 181 R N 1.312 121.896 120.500 0.140 0.000 2.587 181 R HA -0.033 4.305 4.340 -0.003 0.000 0.268 181 R C -0.936 175.532 176.300 0.281 0.000 0.978 181 R CA 0.922 57.118 56.100 0.160 0.000 1.097 181 R CB 0.285 30.642 30.300 0.094 0.000 0.917 181 R HN -0.051 nan 8.270 nan 0.000 0.414 182 T N 3.963 118.669 114.554 0.253 0.000 3.172 182 T HA 0.196 4.544 4.350 -0.003 0.000 0.320 182 T C -1.655 173.219 174.700 0.290 0.000 1.085 182 T CA -0.804 61.495 62.100 0.332 0.000 1.052 182 T CB 1.472 70.484 68.868 0.240 0.000 1.107 182 T HN 0.533 nan 8.240 nan 0.000 0.458 183 D N 2.776 123.397 120.400 0.369 0.000 2.440 183 D HA 0.346 4.984 4.640 -0.003 0.000 0.239 183 D C 0.270 176.717 176.300 0.244 0.000 1.084 183 D CA -0.292 53.866 54.000 0.262 0.000 0.843 183 D CB 1.727 42.672 40.800 0.241 0.000 1.097 183 D HN 0.606 nan 8.370 nan 0.000 0.531 184 S N 2.692 118.500 115.700 0.180 0.000 2.585 184 S HA 0.419 4.887 4.470 -0.003 0.000 0.273 184 S C -2.274 172.351 174.600 0.040 0.000 1.339 184 S CA -1.019 57.245 58.200 0.106 0.000 1.028 184 S CB 1.266 64.545 63.200 0.132 0.000 0.906 184 S HN 0.236 nan 8.310 nan 0.000 0.528 185 P HA 0.326 nan 4.420 nan 0.000 0.274 185 P C -1.247 176.105 177.300 0.087 0.000 1.231 185 P CA -0.585 62.555 63.100 0.066 0.000 0.790 185 P CB 0.505 32.126 31.700 -0.132 0.000 0.951 186 K N 1.149 121.640 120.400 0.151 0.000 2.394 186 K HA 0.646 4.964 4.320 -0.003 0.000 0.260 186 K C -0.375 176.343 176.600 0.198 0.000 0.967 186 K CA -0.557 55.808 56.287 0.130 0.000 0.855 186 K CB 1.738 34.303 32.500 0.109 0.000 1.101 186 K HN 0.494 nan 8.250 nan 0.000 0.433 187 A N 2.832 125.753 122.820 0.168 0.000 2.299 187 A HA 0.740 5.058 4.320 -0.003 0.000 0.332 187 A C -0.997 176.769 177.584 0.304 0.000 1.131 187 A CA -0.473 51.699 52.037 0.225 0.000 0.844 187 A CB 0.751 19.806 19.000 0.091 0.000 1.251 187 A HN 0.916 nan 8.150 nan 0.000 0.486 188 H N -1.877 117.301 119.070 0.180 0.000 3.024 188 H HA 0.535 5.090 4.556 -0.003 0.000 0.324 188 H C -2.384 173.134 175.328 0.317 0.000 1.347 188 H CA -0.759 55.399 56.048 0.183 0.000 1.182 188 H CB 0.344 30.180 29.762 0.122 0.000 1.889 188 H HN 0.511 nan 8.280 nan 0.000 0.528 189 V N 2.319 122.408 119.914 0.291 0.000 2.459 189 V HA 0.436 4.554 4.120 -0.003 0.000 0.295 189 V C 0.555 176.934 176.094 0.474 0.000 1.029 189 V CA -0.199 62.325 62.300 0.373 0.000 0.874 189 V CB 1.456 33.579 31.823 0.500 0.000 0.985 189 V HN 1.002 nan 8.190 nan 0.000 0.438 190 T N 0.561 115.323 114.554 0.346 0.000 2.925 190 T HA 0.508 4.856 4.350 -0.003 0.000 0.285 190 T C -0.606 173.893 174.700 -0.335 0.000 1.021 190 T CA -0.617 61.574 62.100 0.152 0.000 1.042 190 T CB 1.716 70.734 68.868 0.251 0.000 1.037 190 T HN 0.704 nan 8.240 nan 0.000 0.481 191 H N 1.612 120.124 119.070 -0.930 0.000 2.505 191 H HA 0.376 4.931 4.556 -0.003 0.000 0.338 191 H C -0.972 173.738 175.328 -1.031 0.000 1.057 191 H CA -0.466 54.881 56.048 -1.169 0.000 1.202 191 H CB 0.850 29.469 29.762 -1.905 0.000 1.466 191 H HN 0.752 nan 8.280 nan 0.000 0.499 192 H N 2.369 121.196 119.070 -0.404 0.000 2.821 192 H HA 0.421 4.975 4.556 -0.003 0.000 0.373 192 H C -0.648 174.520 175.328 -0.266 0.000 1.165 192 H CA -0.731 55.187 56.048 -0.217 0.000 1.154 192 H CB 2.265 31.915 29.762 -0.187 0.000 1.765 192 H HN 0.676 nan 8.280 nan 0.000 0.549 193 S N 1.511 117.201 115.700 -0.016 0.000 2.578 193 S HA 0.434 4.902 4.470 -0.003 0.000 0.285 193 S C -1.252 173.336 174.600 -0.020 0.000 1.126 193 S CA -1.055 57.109 58.200 -0.060 0.000 0.878 193 S CB 2.727 65.879 63.200 -0.080 0.000 1.091 193 S HN 0.515 nan 8.310 nan 0.000 0.450 194 R N 1.200 121.680 120.500 -0.034 0.000 2.532 194 R HA 0.685 5.023 4.340 -0.003 0.000 0.295 194 R C -2.892 173.396 176.300 -0.020 0.000 0.968 194 R CA -2.163 53.924 56.100 -0.021 0.000 0.916 194 R CB 0.392 30.677 30.300 -0.027 0.000 1.124 194 R HN 0.512 nan 8.270 nan 0.000 0.463 195 P HA -0.114 nan 4.420 nan 0.000 0.191 195 P C -1.222 176.069 177.300 -0.015 0.000 0.942 195 P CA 1.057 64.152 63.100 -0.008 0.000 1.312 195 P CB -0.063 31.634 31.700 -0.004 0.000 1.452 196 E N 0.765 120.952 120.200 -0.021 0.000 2.449 196 E HA 0.129 4.477 4.350 -0.003 0.000 0.278 196 E C -0.275 176.308 176.600 -0.029 0.000 1.059 196 E CA -0.802 55.582 56.400 -0.027 0.000 0.854 196 E CB 0.554 30.231 29.700 -0.039 0.000 1.465 196 E HN 0.157 nan 8.360 nan 0.000 0.462 197 D N 0.341 120.721 120.400 -0.033 0.000 2.336 197 D HA 0.069 4.707 4.640 -0.003 0.000 0.228 197 D C -0.242 176.026 176.300 -0.054 0.000 1.120 197 D CA 0.100 54.080 54.000 -0.034 0.000 0.839 197 D CB 0.266 41.050 40.800 -0.027 0.000 0.932 197 D HN 0.003 nan 8.370 nan 0.000 0.509 198 K N 0.278 120.633 120.400 -0.074 0.000 2.395 198 K HA 0.580 4.898 4.320 -0.003 0.000 0.247 198 K C -0.338 176.169 176.600 -0.156 0.000 0.973 198 K CA -1.024 55.194 56.287 -0.115 0.000 0.828 198 K CB 2.921 35.352 32.500 -0.114 0.000 1.272 198 K HN 0.046 nan 8.250 nan 0.000 0.439 199 V N -2.237 117.533 119.914 -0.241 0.000 3.049 199 V HA 0.642 4.760 4.120 -0.003 0.000 0.309 199 V C -0.553 175.277 176.094 -0.440 0.000 1.148 199 V CA -0.697 61.382 62.300 -0.368 0.000 0.990 199 V CB 1.986 33.500 31.823 -0.514 0.000 1.039 199 V HN 0.645 nan 8.190 nan 0.000 0.430 200 T N 4.745 119.023 114.554 -0.459 0.000 2.771 200 T HA 0.678 5.027 4.350 -0.003 0.000 0.281 200 T C -0.391 174.018 174.700 -0.484 0.000 0.982 200 T CA -0.224 61.635 62.100 -0.401 0.000 0.978 200 T CB 0.920 69.647 68.868 -0.234 0.000 0.930 200 T HN 0.643 nan 8.240 nan 0.000 0.447 201 L N 3.739 124.652 121.223 -0.516 0.000 2.287 201 L HA 0.579 4.917 4.340 -0.003 0.000 0.287 201 L C 0.321 177.083 176.870 -0.180 0.000 1.022 201 L CA -0.765 53.820 54.840 -0.425 0.000 0.814 201 L CB 1.373 43.053 42.059 -0.630 0.000 1.217 201 L HN 0.406 nan 8.230 nan 0.000 0.420 202 R N 2.903 123.433 120.500 0.049 0.000 2.343 202 R HA 0.410 4.748 4.340 -0.003 0.000 0.320 202 R C -1.158 175.288 176.300 0.244 0.000 0.956 202 R CA -0.404 55.734 56.100 0.064 0.000 0.836 202 R CB 1.507 31.661 30.300 -0.245 0.000 1.151 202 R HN 0.684 nan 8.270 nan 0.000 0.450 203 c N 6.822 125.629 118.600 0.346 0.000 2.285 203 c HA 0.535 5.103 4.570 -0.003 0.000 0.335 203 c C -0.950 173.187 174.090 0.079 0.000 1.267 203 c CA -0.625 55.814 56.329 0.183 0.000 1.762 203 c CB -0.678 41.771 42.510 -0.102 0.000 2.365 203 c HN 0.872 nan 8.230 nan 0.000 0.527 204 W N 4.120 125.406 121.300 -0.023 0.000 2.551 204 W HA 0.623 5.282 4.660 -0.002 0.000 0.330 204 W C -0.050 176.545 176.519 0.128 0.000 1.063 204 W CA -0.497 56.892 57.345 0.074 0.000 1.222 204 W CB 1.335 30.743 29.460 -0.087 0.000 1.349 204 W HN 0.878 nan 8.180 nan 0.000 0.536 205 A N 4.153 127.265 122.820 0.487 0.000 2.332 205 A HA 0.842 5.160 4.320 -0.003 0.000 0.300 205 A C -1.326 176.629 177.584 0.619 0.000 1.153 205 A CA -0.574 51.707 52.037 0.407 0.000 0.764 205 A CB 0.450 19.555 19.000 0.175 0.000 1.174 205 A HN 0.685 nan 8.150 nan 0.000 0.467 206 L N 1.242 122.763 121.223 0.498 0.000 2.323 206 L HA 0.738 5.076 4.340 -0.003 0.000 0.265 206 L C 1.215 178.254 176.870 0.281 0.000 1.012 206 L CA -0.469 54.597 54.840 0.376 0.000 0.820 206 L CB 1.893 44.118 42.059 0.276 0.000 1.334 206 L HN 1.167 nan 8.230 nan 0.000 0.427 207 G N 1.665 110.529 108.800 0.107 0.000 2.323 207 G HA2 -0.298 3.660 3.960 -0.003 0.000 0.292 207 G HA3 -0.298 3.660 3.960 -0.003 0.000 0.292 207 G C -0.403 174.571 174.900 0.123 0.000 1.040 207 G CA 0.696 45.830 45.100 0.057 0.000 0.942 207 G HN 0.532 nan 8.290 nan 0.000 0.506 208 F N -1.809 118.202 119.950 0.102 0.000 2.483 208 F HA 0.896 5.421 4.527 -0.003 0.000 0.329 208 F C -0.313 175.657 175.800 0.283 0.000 1.064 208 F CA -2.835 55.182 58.000 0.029 0.000 0.986 208 F CB 1.434 40.254 39.000 -0.299 0.000 1.218 208 F HN 0.204 nan 8.300 nan 0.000 0.484 209 Y N 2.181 122.726 120.300 0.409 0.000 2.474 209 Y HA 0.438 4.986 4.550 -0.002 0.000 0.326 209 Y C -2.948 173.264 175.900 0.521 0.000 1.160 209 Y CA -2.167 56.211 58.100 0.463 0.000 1.056 209 Y CB 2.215 40.859 38.460 0.307 0.000 1.330 209 Y HN 0.551 nan 8.280 nan 0.000 0.447 210 P HA 0.148 nan 4.420 nan 0.000 0.282 210 P C -0.001 177.229 177.300 -0.117 0.000 1.286 210 P CA 0.646 63.252 63.100 -0.824 0.000 0.777 210 P CB 0.842 32.159 31.700 -0.638 0.000 1.184 211 A N -0.499 122.023 122.820 -0.497 0.000 1.972 211 A HA -0.105 4.213 4.320 -0.003 0.000 0.219 211 A C 0.746 178.311 177.584 -0.031 0.000 1.169 211 A CA 1.124 52.823 52.037 -0.563 0.000 0.635 211 A CB -1.277 16.947 19.000 -1.293 0.000 0.810 211 A HN 0.508 nan 8.150 nan 0.000 0.446 212 D N -0.057 120.286 120.400 -0.094 0.000 2.502 212 D HA 0.300 4.938 4.640 -0.003 0.000 0.249 212 D C -0.370 175.933 176.300 0.005 0.000 1.188 212 D CA 1.006 54.967 54.000 -0.065 0.000 0.890 212 D CB 0.687 41.412 40.800 -0.124 0.000 1.140 212 D HN 0.437 nan 8.370 nan 0.000 0.505 213 I N 0.599 121.158 120.570 -0.019 0.000 3.066 213 I HA 0.191 4.359 4.170 -0.003 0.000 0.307 213 I C -1.324 174.770 176.117 -0.038 0.000 1.366 213 I CA -0.356 60.908 61.300 -0.059 0.000 0.972 213 I CB 2.443 40.227 38.000 -0.361 0.000 1.307 213 I HN 0.114 nan 8.210 nan 0.000 0.470 214 T N 5.790 120.352 114.554 0.015 0.000 2.921 214 T HA 0.592 4.941 4.350 -0.003 0.000 0.297 214 T C -1.055 173.728 174.700 0.139 0.000 1.013 214 T CA -0.458 61.686 62.100 0.073 0.000 0.990 214 T CB 1.510 70.420 68.868 0.070 0.000 1.023 214 T HN 0.290 nan 8.240 nan 0.000 0.447 215 L N 3.360 124.632 121.223 0.082 0.000 2.362 215 L HA 0.802 5.140 4.340 -0.003 0.000 0.275 215 L C 0.250 177.168 176.870 0.080 0.000 0.998 215 L CA -0.861 54.007 54.840 0.047 0.000 0.820 215 L CB 2.147 44.206 42.059 0.000 0.000 1.270 215 L HN 0.816 nan 8.230 nan 0.000 0.415 216 T N -2.210 112.385 114.554 0.067 0.000 2.896 216 T HA 0.587 4.935 4.350 -0.003 0.000 0.297 216 T C -1.495 173.225 174.700 0.034 0.000 1.108 216 T CA -0.699 61.469 62.100 0.114 0.000 1.004 216 T CB 1.644 70.617 68.868 0.174 0.000 1.159 216 T HN 0.438 nan 8.240 nan 0.000 0.499 217 W N 0.889 122.293 121.300 0.174 0.000 2.587 217 W HA 0.597 5.255 4.660 -0.003 0.000 0.324 217 W C -0.083 176.554 176.519 0.197 0.000 1.040 217 W CA -0.571 56.902 57.345 0.213 0.000 1.222 217 W CB 2.177 31.749 29.460 0.187 0.000 1.381 217 W HN 0.669 nan 8.180 nan 0.000 0.483 218 Q N 2.747 122.860 119.800 0.521 0.000 2.365 218 Q HA 0.525 4.864 4.340 -0.003 0.000 0.269 218 Q C -1.443 174.723 176.000 0.277 0.000 1.061 218 Q CA -1.359 54.629 55.803 0.309 0.000 0.816 218 Q CB 2.757 31.598 28.738 0.171 0.000 1.325 218 Q HN 0.328 nan 8.270 nan 0.000 0.446 219 L N 3.889 125.178 121.223 0.109 0.000 2.318 219 L HA 0.395 4.733 4.340 -0.003 0.000 0.277 219 L C -1.098 175.751 176.870 -0.036 0.000 1.008 219 L CA -0.145 54.622 54.840 -0.122 0.000 0.846 219 L CB 0.610 42.550 42.059 -0.197 0.000 1.220 219 L HN 0.593 nan 8.230 nan 0.000 0.423 220 N N 4.621 123.313 118.700 -0.014 0.000 2.614 220 N HA -0.217 4.521 4.740 -0.003 0.000 0.276 220 N C 1.102 176.627 175.510 0.025 0.000 1.119 220 N CA 1.229 54.287 53.050 0.014 0.000 0.742 220 N CB -1.014 37.480 38.487 0.012 0.000 0.900 220 N HN 1.227 nan 8.380 nan 0.000 0.549 221 G N -0.526 108.299 108.800 0.042 0.000 2.257 221 G HA2 -0.378 3.581 3.960 -0.003 0.000 0.267 221 G HA3 -0.378 3.581 3.960 -0.003 0.000 0.267 221 G C -0.068 174.840 174.900 0.013 0.000 0.984 221 G CA 0.951 46.066 45.100 0.026 0.000 0.626 221 G HN 0.711 nan 8.290 nan 0.000 0.540 222 E N 0.862 121.077 120.200 0.026 0.000 2.179 222 E HA 0.467 4.815 4.350 -0.003 0.000 0.275 222 E C -0.238 176.394 176.600 0.054 0.000 0.945 222 E CA -0.607 55.810 56.400 0.028 0.000 0.792 222 E CB 0.716 30.433 29.700 0.029 0.000 1.125 222 E HN 0.434 nan 8.360 nan 0.000 0.397 223 E N 3.430 123.656 120.200 0.044 0.000 2.316 223 E HA 0.121 4.470 4.350 -0.003 0.000 0.275 223 E C -0.571 176.093 176.600 0.107 0.000 1.029 223 E CA -0.116 56.330 56.400 0.077 0.000 0.871 223 E CB 0.823 30.547 29.700 0.040 0.000 1.022 223 E HN 0.413 nan 8.360 nan 0.000 0.418 224 L N 5.813 127.138 121.223 0.171 0.000 2.315 224 L HA 0.248 4.586 4.340 -0.003 0.000 0.278 224 L C 0.696 177.651 176.870 0.142 0.000 1.088 224 L CA 0.006 54.942 54.840 0.161 0.000 0.899 224 L CB 0.062 42.252 42.059 0.217 0.000 1.277 224 L HN 0.607 nan 8.230 nan 0.000 0.431 225 I N 0.711 121.337 120.570 0.093 0.000 4.070 225 I HA -0.024 4.144 4.170 -0.003 0.000 0.328 225 I C 2.107 178.256 176.117 0.054 0.000 1.298 225 I CA 0.240 61.584 61.300 0.074 0.000 1.173 225 I CB 0.334 38.364 38.000 0.049 0.000 1.051 225 I HN 0.663 nan 8.210 nan 0.000 0.409 226 Q N 1.533 121.362 119.800 0.049 0.000 2.096 226 Q HA -0.148 4.191 4.340 -0.003 0.000 0.197 226 Q C 0.210 176.226 176.000 0.028 0.000 0.964 226 Q CA 1.555 57.378 55.803 0.033 0.000 0.838 226 Q CB 0.379 29.134 28.738 0.028 0.000 0.906 226 Q HN 0.385 nan 8.270 nan 0.000 0.444 227 D N -0.144 120.275 120.400 0.031 0.000 2.623 227 D HA 0.172 4.810 4.640 -0.003 0.000 0.252 227 D C -0.747 175.562 176.300 0.015 0.000 1.294 227 D CA -0.027 53.982 54.000 0.014 0.000 0.824 227 D CB 0.515 41.314 40.800 -0.002 0.000 1.070 227 D HN 0.210 nan 8.370 nan 0.000 0.487 228 M N 1.122 120.751 119.600 0.049 0.000 2.188 228 M HA 0.260 4.738 4.480 -0.003 0.000 0.357 228 M C -0.448 175.902 176.300 0.082 0.000 1.204 228 M CA -0.338 55.010 55.300 0.080 0.000 1.095 228 M CB 1.374 34.071 32.600 0.161 0.000 1.604 228 M HN -0.161 nan 8.290 nan 0.000 0.464 229 E N 5.902 126.165 120.200 0.106 0.000 2.216 229 E HA 0.631 4.979 4.350 -0.003 0.000 0.279 229 E C -1.604 175.084 176.600 0.147 0.000 0.997 229 E CA -0.684 55.788 56.400 0.120 0.000 0.817 229 E CB 1.201 31.001 29.700 0.167 0.000 1.096 229 E HN 0.752 nan 8.360 nan 0.000 0.393 230 L N 1.301 122.494 121.223 -0.051 0.000 2.465 230 L HA 0.702 5.040 4.340 -0.003 0.000 0.257 230 L C -0.856 175.704 176.870 -0.517 0.000 0.988 230 L CA -1.194 53.486 54.840 -0.267 0.000 0.827 230 L CB 1.411 43.407 42.059 -0.106 0.000 1.397 230 L HN 0.298 nan 8.230 nan 0.000 0.410 231 V N -1.751 117.649 119.914 -0.856 0.000 2.713 231 V HA 0.570 4.688 4.120 -0.003 0.000 0.307 231 V C 0.128 176.003 176.094 -0.366 0.000 1.052 231 V CA -0.660 61.226 62.300 -0.689 0.000 0.967 231 V CB 1.449 32.675 31.823 -0.994 0.000 1.019 231 V HN 0.816 nan 8.190 nan 0.000 0.459 232 E N 1.574 121.641 120.200 -0.223 0.000 2.413 232 E HA 0.163 4.511 4.350 -0.003 0.000 0.263 232 E C 0.309 176.864 176.600 -0.075 0.000 1.015 232 E CA 0.153 56.484 56.400 -0.114 0.000 0.916 232 E CB 0.710 30.368 29.700 -0.069 0.000 0.947 232 E HN 0.858 nan 8.360 nan 0.000 0.440 233 T N 4.019 118.567 114.554 -0.009 0.000 2.934 233 T HA 0.102 4.450 4.350 -0.003 0.000 0.306 233 T C 0.663 175.441 174.700 0.131 0.000 1.042 233 T CA 0.279 62.433 62.100 0.090 0.000 1.145 233 T CB 0.184 69.114 68.868 0.104 0.000 0.982 233 T HN 0.366 nan 8.240 nan 0.000 0.544 234 R N 2.899 123.520 120.500 0.202 0.000 2.744 234 R HA 0.559 4.897 4.340 -0.003 0.000 0.279 234 R C -3.315 173.115 176.300 0.217 0.000 0.977 234 R CA -2.473 53.749 56.100 0.204 0.000 0.906 234 R CB 1.525 31.886 30.300 0.103 0.000 1.197 234 R HN 0.284 nan 8.270 nan 0.000 0.463 235 P HA 0.085 nan 4.420 nan 0.000 0.276 235 P C -0.013 177.175 177.300 -0.188 0.000 1.230 235 P CA -0.128 62.798 63.100 -0.290 0.000 0.776 235 P CB 1.667 33.212 31.700 -0.259 0.000 0.888 236 A N 3.097 125.762 122.820 -0.259 0.000 2.067 236 A HA 0.275 4.593 4.320 -0.003 0.000 0.217 236 A C 1.664 179.176 177.584 -0.120 0.000 1.156 236 A CA 1.381 53.339 52.037 -0.133 0.000 0.683 236 A CB -1.212 17.710 19.000 -0.130 0.000 0.808 236 A HN 0.702 nan 8.150 nan 0.000 0.455 237 G N -0.174 108.521 108.800 -0.175 0.000 2.179 237 G HA2 -0.231 3.727 3.960 -0.003 0.000 0.220 237 G HA3 -0.231 3.727 3.960 -0.003 0.000 0.220 237 G C 0.188 175.013 174.900 -0.124 0.000 0.990 237 G CA 0.761 45.784 45.100 -0.128 0.000 0.646 237 G HN 0.852 nan 8.290 nan 0.000 0.517 238 D N -0.746 119.567 120.400 -0.145 0.000 2.501 238 D HA 0.469 5.107 4.640 -0.003 0.000 0.224 238 D C 1.614 177.829 176.300 -0.141 0.000 1.202 238 D CA 0.523 54.453 54.000 -0.118 0.000 0.829 238 D CB -0.162 40.584 40.800 -0.089 0.000 1.023 238 D HN 1.503 nan 8.370 nan 0.000 0.499 239 G N 0.003 108.683 108.800 -0.200 0.000 2.232 239 G HA2 -0.246 3.712 3.960 -0.003 0.000 0.226 239 G HA3 -0.246 3.712 3.960 -0.003 0.000 0.226 239 G C 0.525 175.288 174.900 -0.228 0.000 0.996 239 G CA 0.299 45.278 45.100 -0.202 0.000 0.626 239 G HN 0.832 nan 8.290 nan 0.000 0.509 240 T N -1.242 113.151 114.554 -0.269 0.000 2.923 240 T HA 0.807 5.155 4.350 -0.003 0.000 0.281 240 T C -0.110 174.237 174.700 -0.588 0.000 0.995 240 T CA -0.741 61.226 62.100 -0.222 0.000 0.985 240 T CB 2.181 70.986 68.868 -0.105 0.000 1.114 240 T HN 0.361 nan 8.240 nan 0.000 0.548 241 F N -0.246 119.431 119.950 -0.456 0.000 2.594 241 F HA 0.653 5.178 4.527 -0.002 0.000 0.335 241 F C 0.545 175.812 175.800 -0.888 0.000 1.058 241 F CA -0.951 56.663 58.000 -0.644 0.000 0.981 241 F CB 2.174 40.772 39.000 -0.670 0.000 1.289 241 F HN 0.583 nan 8.300 nan 0.000 0.490 242 Q N 0.633 120.327 119.800 -0.177 0.000 2.495 242 Q HA 0.659 4.997 4.340 -0.003 0.000 0.287 242 Q C -1.499 174.725 176.000 0.373 0.000 1.078 242 Q CA -1.326 54.578 55.803 0.168 0.000 0.793 242 Q CB 3.771 32.662 28.738 0.255 0.000 1.459 242 Q HN 0.530 nan 8.270 nan 0.000 0.422 243 K N 0.996 121.675 120.400 0.465 0.000 2.639 243 K HA 0.408 4.726 4.320 -0.003 0.000 0.279 243 K C -2.121 174.603 176.600 0.207 0.000 0.976 243 K CA -0.575 55.850 56.287 0.229 0.000 0.861 243 K CB 1.658 34.316 32.500 0.263 0.000 1.436 243 K HN 0.768 nan 8.250 nan 0.000 0.400 244 W N 0.933 122.175 121.300 -0.096 0.000 3.118 244 W HA 0.817 5.475 4.660 -0.003 0.000 0.328 244 W C -1.979 174.443 176.519 -0.162 0.000 1.239 244 W CA -1.049 56.129 57.345 -0.279 0.000 1.176 244 W CB 1.384 30.301 29.460 -0.905 0.000 1.433 244 W HN 0.702 nan 8.180 nan 0.000 0.562 245 A N 2.114 125.196 122.820 0.437 0.000 2.422 245 A HA 0.759 5.077 4.320 -0.003 0.000 0.302 245 A C -0.749 177.225 177.584 0.649 0.000 1.041 245 A CA -0.456 51.867 52.037 0.478 0.000 0.708 245 A CB 1.675 20.862 19.000 0.313 0.000 1.257 245 A HN 0.921 nan 8.150 nan 0.000 0.414 246 S N 0.380 116.377 115.700 0.495 0.000 2.599 246 S HA 0.860 5.328 4.470 -0.003 0.000 0.287 246 S C -0.850 173.682 174.600 -0.112 0.000 1.105 246 S CA -0.501 57.789 58.200 0.150 0.000 0.899 246 S CB 1.509 64.682 63.200 -0.044 0.000 1.100 246 S HN 2.146 nan 8.310 nan 0.000 0.482 247 V N 0.980 120.603 119.914 -0.486 0.000 2.971 247 V HA 0.739 4.857 4.120 -0.003 0.000 0.309 247 V C -1.482 174.304 176.094 -0.514 0.000 1.130 247 V CA -0.668 61.326 62.300 -0.510 0.000 0.964 247 V CB 2.041 33.414 31.823 -0.750 0.000 1.029 247 V HN 0.957 nan 8.190 nan 0.000 0.427 248 V N 6.488 126.179 119.914 -0.372 0.000 2.407 248 V HA 0.666 4.785 4.120 -0.003 0.000 0.278 248 V C 0.133 175.988 176.094 -0.399 0.000 1.037 248 V CA 0.275 62.369 62.300 -0.344 0.000 0.900 248 V CB 1.374 33.069 31.823 -0.214 0.000 0.983 248 V HN 1.073 nan 8.190 nan 0.000 0.459 249 V N 3.824 123.461 119.914 -0.462 0.000 3.126 249 V HA 0.791 4.909 4.120 -0.003 0.000 0.314 249 V C -2.935 173.009 176.094 -0.250 0.000 1.138 249 V CA -2.989 59.039 62.300 -0.453 0.000 1.034 249 V CB 2.263 33.558 31.823 -0.879 0.000 1.075 249 V HN 0.629 nan 8.190 nan 0.000 0.442 250 P HA 0.299 nan 4.420 nan 0.000 0.275 250 P C -0.538 176.720 177.300 -0.070 0.000 1.227 250 P CA -0.271 62.776 63.100 -0.087 0.000 0.781 250 P CB 0.480 32.146 31.700 -0.057 0.000 0.906 251 L N 3.114 124.305 121.223 -0.053 0.000 2.540 251 L HA 0.273 4.611 4.340 -0.003 0.000 0.276 251 L C 1.368 178.251 176.870 0.023 0.000 1.212 251 L CA 1.933 56.766 54.840 -0.011 0.000 0.893 251 L CB -1.102 40.955 42.059 -0.004 0.000 1.138 251 L HN 0.783 nan 8.230 nan 0.000 0.491 252 G N 3.209 112.054 108.800 0.074 0.000 2.217 252 G HA2 -0.247 3.712 3.960 -0.003 0.000 0.246 252 G HA3 -0.247 3.712 3.960 -0.003 0.000 0.246 252 G C 0.835 175.817 174.900 0.136 0.000 0.990 252 G CA 0.303 45.465 45.100 0.103 0.000 0.627 252 G HN 0.558 nan 8.290 nan 0.000 0.522 253 K N 0.424 120.886 120.400 0.103 0.000 2.399 253 K HA 0.324 4.642 4.320 -0.003 0.000 0.204 253 K C 1.567 178.410 176.600 0.406 0.000 1.023 253 K CA 0.353 56.713 56.287 0.122 0.000 1.127 253 K CB 0.540 32.965 32.500 -0.124 0.000 0.856 253 K HN 0.451 nan 8.250 nan 0.000 0.514 254 E N 0.928 121.328 120.200 0.332 0.000 2.130 254 E HA -0.182 4.166 4.350 -0.003 0.000 0.196 254 E C 1.349 178.258 176.600 0.516 0.000 0.998 254 E CA 1.179 57.799 56.400 0.368 0.000 0.806 254 E CB 0.090 30.022 29.700 0.386 0.000 0.738 254 E HN 0.126 nan 8.360 nan 0.000 0.459 255 Q N -0.768 119.326 119.800 0.490 0.000 2.482 255 Q HA -0.050 4.289 4.340 -0.003 0.000 0.209 255 Q C 0.635 176.797 176.000 0.270 0.000 0.961 255 Q CA 0.679 56.690 55.803 0.346 0.000 0.945 255 Q CB 0.099 28.955 28.738 0.196 0.000 1.012 255 Q HN 0.506 nan 8.270 nan 0.000 0.515 256 Y N -1.551 118.873 120.300 0.207 0.000 2.457 256 Y HA 0.097 4.645 4.550 -0.003 0.000 0.263 256 Y C -0.087 175.726 175.900 -0.145 0.000 1.164 256 Y CA -0.364 57.734 58.100 -0.004 0.000 1.274 256 Y CB 0.369 38.750 38.460 -0.132 0.000 1.097 256 Y HN -0.034 nan 8.280 nan 0.000 0.523 257 Y N -0.705 119.795 120.300 0.334 0.000 2.409 257 Y HA 0.572 5.120 4.550 -0.003 0.000 0.339 257 Y C 0.225 176.429 175.900 0.508 0.000 1.033 257 Y CA -1.347 56.984 58.100 0.385 0.000 1.094 257 Y CB 1.703 40.319 38.460 0.260 0.000 1.210 257 Y HN -0.312 nan 8.280 nan 0.000 0.456 258 T N 1.930 116.875 114.554 0.652 0.000 2.881 258 T HA 0.321 4.669 4.350 -0.003 0.000 0.290 258 T C -1.158 173.628 174.700 0.144 0.000 1.000 258 T CA -0.603 61.713 62.100 0.361 0.000 0.978 258 T CB 1.138 70.138 68.868 0.219 0.000 0.997 258 T HN 0.800 nan 8.240 nan 0.000 0.443 259 c N 4.628 122.969 118.600 -0.430 0.000 2.365 259 c HA 0.583 5.151 4.570 -0.003 0.000 0.351 259 c C -0.388 173.403 174.090 -0.500 0.000 1.240 259 c CA -0.387 55.449 56.329 -0.821 0.000 2.062 259 c CB -0.548 41.227 42.510 -1.224 0.000 2.387 259 c HN 0.914 nan 8.230 nan 0.000 0.537 260 H N 3.808 122.654 119.070 -0.372 0.000 2.529 260 H HA 0.509 5.063 4.556 -0.003 0.000 0.348 260 H C -0.970 174.083 175.328 -0.459 0.000 1.079 260 H CA -0.433 55.386 56.048 -0.382 0.000 1.198 260 H CB 1.932 31.518 29.762 -0.293 0.000 1.521 260 H HN 0.504 nan 8.280 nan 0.000 0.514 261 V N 4.749 124.390 119.914 -0.455 0.000 2.409 261 V HA 0.193 4.311 4.120 -0.003 0.000 0.291 261 V C -0.948 174.889 176.094 -0.428 0.000 1.020 261 V CA -0.775 61.323 62.300 -0.336 0.000 0.848 261 V CB 0.698 32.398 31.823 -0.205 0.000 0.990 261 V HN 0.597 nan 8.190 nan 0.000 0.430 262 Y N 3.799 124.079 120.300 -0.033 0.000 2.328 262 Y HA 0.726 5.275 4.550 -0.003 0.000 0.337 262 Y C 0.013 175.910 175.900 -0.005 0.000 0.966 262 Y CA -0.464 57.626 58.100 -0.016 0.000 1.136 262 Y CB 1.423 39.867 38.460 -0.026 0.000 1.170 262 Y HN 0.788 nan 8.280 nan 0.000 0.470 263 H N 1.494 120.575 119.070 0.018 0.000 3.038 263 H HA 0.161 4.716 4.556 -0.003 0.000 0.362 263 H C 0.410 175.741 175.328 0.006 0.000 1.167 263 H CA -0.879 55.147 56.048 -0.038 0.000 1.197 263 H CB 1.703 31.399 29.762 -0.110 0.000 1.840 263 H HN 0.703 nan 8.280 nan 0.000 0.540 264 Q N 2.283 121.787 119.800 -0.493 0.000 2.368 264 Q HA -0.056 4.282 4.340 -0.003 0.000 0.210 264 Q C 0.988 176.942 176.000 -0.076 0.000 0.982 264 Q CA 1.559 57.208 55.803 -0.257 0.000 0.884 264 Q CB 0.064 28.625 28.738 -0.294 0.000 0.933 264 Q HN 0.725 nan 8.270 nan 0.000 0.460 265 G N 1.011 109.874 108.800 0.105 0.000 2.777 265 G HA2 0.159 4.117 3.960 -0.003 0.000 0.211 265 G HA3 0.159 4.117 3.960 -0.003 0.000 0.211 265 G C 0.427 175.434 174.900 0.178 0.000 1.149 265 G CA -0.352 44.900 45.100 0.253 0.000 0.785 265 G HN 0.161 nan 8.290 nan 0.000 0.536 266 L N 1.515 122.831 121.223 0.155 0.000 2.305 266 L HA 0.253 4.591 4.340 -0.003 0.000 0.281 266 L C -0.723 176.181 176.870 0.058 0.000 1.085 266 L CA -1.702 53.192 54.840 0.091 0.000 0.813 266 L CB 1.786 43.887 42.059 0.070 0.000 1.157 266 L HN -0.029 nan 8.230 nan 0.000 0.436 267 P HA -0.108 nan 4.420 nan 0.000 0.221 267 P C -0.279 177.038 177.300 0.029 0.000 1.150 267 P CA 1.043 64.163 63.100 0.033 0.000 0.800 267 P CB 0.324 32.040 31.700 0.027 0.000 0.787 268 E N -1.165 119.050 120.200 0.025 0.000 2.375 268 E HA 0.499 4.847 4.350 -0.003 0.000 0.280 268 E C -3.250 173.346 176.600 -0.006 0.000 0.972 268 E CA -2.639 53.773 56.400 0.021 0.000 0.782 268 E CB 0.792 30.499 29.700 0.012 0.000 1.229 268 E HN -0.247 nan 8.360 nan 0.000 0.439 269 P HA -0.001 nan 4.420 nan 0.000 0.266 269 P C -0.682 176.509 177.300 -0.182 0.000 1.193 269 P CA 0.095 63.099 63.100 -0.160 0.000 0.770 269 P CB 0.417 31.968 31.700 -0.249 0.000 0.836 270 L N 2.083 123.161 121.223 -0.242 0.000 2.350 270 L HA 0.367 4.706 4.340 -0.003 0.000 0.275 270 L C 0.491 177.173 176.870 -0.312 0.000 1.099 270 L CA 0.071 54.787 54.840 -0.206 0.000 0.808 270 L CB 0.912 42.877 42.059 -0.155 0.000 1.149 270 L HN 0.310 nan 8.230 nan 0.000 0.442 271 T N 4.547 118.930 114.554 -0.283 0.000 2.841 271 T HA 0.707 5.055 4.350 -0.003 0.000 0.285 271 T C -0.800 173.746 174.700 -0.256 0.000 0.991 271 T CA -0.460 61.391 62.100 -0.414 0.000 0.966 271 T CB 1.426 70.073 68.868 -0.368 0.000 0.962 271 T HN 0.288 nan 8.240 nan 0.000 0.438 272 L N 1.100 122.168 121.223 -0.258 0.000 2.600 272 L HA 0.860 5.198 4.340 -0.003 0.000 0.257 272 L C -0.650 176.203 176.870 -0.028 0.000 1.048 272 L CA -1.340 53.435 54.840 -0.109 0.000 0.869 272 L CB 1.280 43.303 42.059 -0.060 0.000 1.482 272 L HN 0.467 nan 8.230 nan 0.000 0.408 273 R N -0.652 119.901 120.500 0.088 0.000 2.817 273 R HA 0.415 4.753 4.340 -0.003 0.000 0.268 273 R C -1.624 174.868 176.300 0.320 0.000 1.027 273 R CA -0.692 55.558 56.100 0.250 0.000 0.928 273 R CB 1.956 32.389 30.300 0.223 0.000 1.228 273 R HN 0.876 nan 8.270 nan 0.000 0.469 274 W N 3.101 124.544 121.300 0.238 0.000 2.347 274 W HA -0.008 4.650 4.660 -0.003 0.000 0.333 274 W C -1.010 175.585 176.519 0.127 0.000 1.383 274 W CA 0.472 57.936 57.345 0.197 0.000 1.283 274 W CB 0.707 30.301 29.460 0.223 0.000 1.253 274 W HN 0.399 nan 8.180 nan 0.000 0.563 275 E N 8.259 128.085 120.200 -0.624 0.000 2.546 275 E HA 0.179 4.527 4.350 -0.003 0.000 0.227 275 E C -2.109 173.790 176.600 -1.168 0.000 1.009 275 E CA -1.721 54.258 56.400 -0.702 0.000 0.813 275 E CB 0.773 30.287 29.700 -0.311 0.000 1.269 275 E HN 0.300 nan 8.360 nan 0.000 0.432 276 P HA 0.098 nan 4.420 nan 0.000 0.267 276 P C -2.110 174.933 177.300 -0.428 0.000 1.209 276 P CA -0.868 61.690 63.100 -0.903 0.000 0.763 276 P CB -0.016 31.425 31.700 -0.433 0.000 0.816 277 P HA 0.158 nan 4.420 nan 0.000 0.269 277 P C -1.745 175.491 177.300 -0.108 0.000 1.209 277 P CA -0.764 62.239 63.100 -0.161 0.000 0.776 277 P CB -0.507 31.133 31.700 -0.100 0.000 0.876 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.064 63.100 -0.060 0.000 0.800 278 P CB 0.000 31.667 31.700 -0.054 0.000 0.726