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 1lp9_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFFT SVSRPGRGEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WIEQEGPEYW DGETRKVKAH SQTHRVDLGT LRGYYNQSEA GSHTVQRMYG DATA SEQUENCE cDVGSDWRFL RGYHQYAYDG KDYIALKEDL RSWTAADMAA QTTKHKWEAA DATA SEQUENCE HVAEQLRAYL EGTcVEWLRR YLENGKETLQ RTDAPKTHMT HHAVSDHEAT DATA SEQUENCE LRcWALSFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGQEQRYTcH VQHEGLPKPL TLRWE 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.783 174.900 -0.194 0.000 0.946 1 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 2 S N -0.455 115.093 115.700 -0.254 0.000 2.600 2 S HA 0.698 5.165 4.470 -0.005 0.000 0.265 2 S C -0.289 173.961 174.600 -0.583 0.000 1.325 2 S CA -0.097 57.959 58.200 -0.240 0.000 1.002 2 S CB 0.912 64.039 63.200 -0.120 0.000 0.921 2 S HN 0.763 nan 8.310 nan 0.000 0.554 3 H N -0.481 118.591 119.070 0.003 0.000 2.990 3 H HA 0.702 5.255 4.556 -0.005 0.000 0.343 3 H C -0.743 174.574 175.328 -0.018 0.000 1.270 3 H CA -0.506 55.522 56.048 -0.032 0.000 1.118 3 H CB 1.816 31.501 29.762 -0.128 0.000 1.861 3 H HN 0.924 nan 8.280 nan 0.000 0.544 4 S N 0.622 116.411 115.700 0.147 0.000 2.579 4 S HA 0.613 5.080 4.470 -0.005 0.000 0.272 4 S C -0.900 173.785 174.600 0.142 0.000 1.141 4 S CA -0.948 57.326 58.200 0.123 0.000 0.843 4 S CB 2.750 66.010 63.200 0.099 0.000 1.122 4 S HN 0.596 nan 8.310 nan 0.000 0.468 5 M N 2.134 121.830 119.600 0.160 0.000 2.395 5 M HA 0.653 5.129 4.480 -0.005 0.000 0.307 5 M C -1.529 174.851 176.300 0.133 0.000 1.091 5 M CA -0.374 55.036 55.300 0.183 0.000 0.919 5 M CB 1.570 34.312 32.600 0.236 0.000 1.662 5 M HN 0.789 nan 8.290 nan 0.000 0.440 6 R N 3.552 124.064 120.500 0.020 0.000 2.673 6 R HA 0.449 4.786 4.340 -0.005 0.000 0.281 6 R C -2.114 173.870 176.300 -0.528 0.000 0.991 6 R CA -0.583 55.360 56.100 -0.261 0.000 0.896 6 R CB 2.012 32.028 30.300 -0.473 0.000 1.201 6 R HN 0.741 nan 8.270 nan 0.000 0.457 7 Y N 1.427 121.390 120.300 -0.562 0.000 2.393 7 Y HA 0.490 5.038 4.550 -0.004 0.000 0.341 7 Y C -0.308 174.911 175.900 -1.135 0.000 0.988 7 Y CA -0.604 57.034 58.100 -0.770 0.000 1.078 7 Y CB 1.638 39.587 38.460 -0.852 0.000 1.203 7 Y HN 0.371 nan 8.280 nan 0.000 0.453 8 F N 3.665 123.257 119.950 -0.597 0.000 2.477 8 F HA 0.544 5.067 4.527 -0.006 0.000 0.335 8 F C -1.150 174.255 175.800 -0.658 0.000 1.130 8 F CA -1.024 56.700 58.000 -0.461 0.000 0.948 8 F CB 0.941 39.817 39.000 -0.208 0.000 1.154 8 F HN 0.217 nan 8.300 nan 0.000 0.439 9 F N 0.812 120.812 119.950 0.082 0.000 2.482 9 F HA 0.650 5.175 4.527 -0.003 0.000 0.331 9 F C 0.013 175.804 175.800 -0.014 0.000 1.115 9 F CA -0.909 57.091 58.000 -0.001 0.000 0.955 9 F CB 2.227 41.352 39.000 0.208 0.000 1.136 9 F HN 0.215 nan 8.300 nan 0.000 0.452 10 T N 1.510 116.095 114.554 0.053 0.000 2.840 10 T HA 0.522 4.868 4.350 -0.005 0.000 0.287 10 T C -0.777 173.999 174.700 0.127 0.000 0.991 10 T CA -0.921 61.224 62.100 0.074 0.000 0.964 10 T CB 1.267 70.145 68.868 0.018 0.000 0.954 10 T HN 0.608 nan 8.240 nan 0.000 0.438 11 S N 1.919 117.763 115.700 0.240 0.000 2.561 11 S HA 0.783 5.250 4.470 -0.005 0.000 0.303 11 S C -0.755 173.975 174.600 0.217 0.000 1.110 11 S CA -0.734 57.661 58.200 0.324 0.000 1.034 11 S CB 1.300 64.786 63.200 0.476 0.000 1.010 11 S HN 0.424 nan 8.310 nan 0.000 0.482 12 V N 3.199 123.223 119.914 0.183 0.000 2.483 12 V HA 0.567 4.684 4.120 -0.005 0.000 0.297 12 V C 0.381 176.551 176.094 0.127 0.000 1.027 12 V CA -0.770 61.609 62.300 0.132 0.000 0.855 12 V CB 1.651 33.524 31.823 0.083 0.000 0.995 12 V HN 1.099 nan 8.190 nan 0.000 0.424 13 S N 5.232 121.011 115.700 0.131 0.000 2.564 13 S HA 0.543 5.010 4.470 -0.005 0.000 0.278 13 S C -0.088 174.557 174.600 0.075 0.000 1.333 13 S CA -0.617 57.653 58.200 0.117 0.000 1.048 13 S CB 0.577 63.870 63.200 0.154 0.000 0.900 13 S HN 0.720 nan 8.310 nan 0.000 0.505 14 R N 2.532 123.070 120.500 0.064 0.000 2.487 14 R HA 0.284 4.621 4.340 -0.005 0.000 0.288 14 R C -2.434 173.888 176.300 0.037 0.000 1.394 14 R CA -1.711 54.413 56.100 0.041 0.000 1.155 14 R CB 1.253 31.576 30.300 0.039 0.000 1.156 14 R HN 0.448 nan 8.270 nan 0.000 0.553 15 P HA -0.125 nan 4.420 nan 0.000 0.218 15 P C 1.383 178.696 177.300 0.022 0.000 1.149 15 P CA 1.065 64.183 63.100 0.030 0.000 0.817 15 P CB 0.321 32.037 31.700 0.027 0.000 0.785 16 G N -1.235 107.574 108.800 0.016 0.000 2.509 16 G HA2 -0.112 3.845 3.960 -0.005 0.000 0.218 16 G HA3 -0.112 3.845 3.960 -0.005 0.000 0.218 16 G C 0.974 175.882 174.900 0.014 0.000 1.124 16 G CA 0.339 45.446 45.100 0.011 0.000 0.776 16 G HN 0.220 nan 8.290 nan 0.000 0.547 17 R N -2.193 118.318 120.500 0.019 0.000 3.018 17 R HA 0.428 4.765 4.340 -0.005 0.000 0.243 17 R C 1.101 177.415 176.300 0.024 0.000 1.315 17 R CA -0.210 55.902 56.100 0.020 0.000 1.039 17 R CB 0.937 31.250 30.300 0.021 0.000 1.315 17 R HN 0.004 nan 8.270 nan 0.000 0.492 18 G N -0.149 108.665 108.800 0.023 0.000 2.985 18 G HA2 0.035 3.991 3.960 -0.005 0.000 0.209 18 G HA3 0.035 3.991 3.960 -0.005 0.000 0.209 18 G C 0.039 174.957 174.900 0.030 0.000 1.165 18 G CA 0.377 45.492 45.100 0.023 0.000 0.776 18 G HN 0.442 nan 8.290 nan 0.000 0.541 19 E N -0.536 119.686 120.200 0.038 0.000 2.390 19 E HA 0.291 4.638 4.350 -0.005 0.000 0.280 19 E C -2.780 173.860 176.600 0.066 0.000 0.992 19 E CA -1.737 54.694 56.400 0.050 0.000 0.790 19 E CB 2.929 32.660 29.700 0.052 0.000 1.248 19 E HN -0.087 nan 8.360 nan 0.000 0.447 20 P HA 0.218 nan 4.420 nan 0.000 0.274 20 P C -0.917 176.466 177.300 0.138 0.000 1.256 20 P CA -0.561 62.606 63.100 0.112 0.000 0.795 20 P CB 0.600 32.380 31.700 0.133 0.000 1.038 21 R N 0.560 121.152 120.500 0.153 0.000 2.346 21 R HA 0.606 4.943 4.340 -0.005 0.000 0.311 21 R C -1.677 174.788 176.300 0.275 0.000 0.983 21 R CA -0.532 55.668 56.100 0.167 0.000 0.880 21 R CB -0.103 30.258 30.300 0.100 0.000 1.100 21 R HN 0.436 nan 8.270 nan 0.000 0.453 22 F N 5.607 125.644 119.950 0.144 0.000 2.539 22 F HA 0.597 5.125 4.527 0.002 0.000 0.318 22 F C -1.434 174.502 175.800 0.228 0.000 1.135 22 F CA -0.831 57.301 58.000 0.219 0.000 0.915 22 F CB 1.148 40.312 39.000 0.273 0.000 1.176 22 F HN 0.412 nan 8.300 nan 0.000 0.440 23 I N 5.594 125.896 120.570 -0.446 0.000 2.499 23 I HA 0.693 4.860 4.170 -0.005 0.000 0.288 23 I C -0.918 174.938 176.117 -0.436 0.000 1.048 23 I CA -0.907 60.212 61.300 -0.301 0.000 1.062 23 I CB 1.961 39.881 38.000 -0.133 0.000 1.238 23 I HN 0.757 nan 8.210 nan 0.000 0.426 24 A N 6.373 129.062 122.820 -0.218 0.000 2.356 24 A HA 0.894 5.211 4.320 -0.005 0.000 0.310 24 A C -0.844 176.689 177.584 -0.085 0.000 1.075 24 A CA -0.569 51.380 52.037 -0.148 0.000 0.746 24 A CB 1.703 20.781 19.000 0.130 0.000 1.221 24 A HN 0.585 nan 8.150 nan 0.000 0.443 25 V N -0.390 119.447 119.914 -0.128 0.000 2.925 25 V HA 0.993 5.110 4.120 -0.005 0.000 0.311 25 V C 0.058 176.104 176.094 -0.079 0.000 1.104 25 V CA -0.158 62.090 62.300 -0.087 0.000 0.954 25 V CB 1.512 33.320 31.823 -0.026 0.000 1.022 25 V HN 1.485 nan 8.190 nan 0.000 0.427 26 G N 1.631 110.233 108.800 -0.330 0.000 2.452 26 G HA2 0.718 4.675 3.960 -0.005 0.000 0.324 26 G HA3 0.718 4.675 3.960 -0.005 0.000 0.324 26 G C -2.000 172.654 174.900 -0.410 0.000 1.214 26 G CA -0.669 44.057 45.100 -0.623 0.000 0.947 26 G HN 0.690 nan 8.290 nan 0.000 0.478 27 Y N 0.227 120.546 120.300 0.031 0.000 2.512 27 Y HA 0.510 5.056 4.550 -0.006 0.000 0.348 27 Y C -0.160 175.997 175.900 0.429 0.000 0.990 27 Y CA -0.758 57.554 58.100 0.354 0.000 1.033 27 Y CB 2.938 41.589 38.460 0.318 0.000 1.259 27 Y HN 0.371 nan 8.280 nan 0.000 0.461 28 V N 4.440 124.699 119.914 0.575 0.000 2.357 28 V HA 0.279 4.396 4.120 -0.005 0.000 0.284 28 V C -0.254 176.052 176.094 0.353 0.000 1.018 28 V CA -0.670 61.818 62.300 0.314 0.000 0.841 28 V CB 0.765 32.638 31.823 0.084 0.000 0.991 28 V HN 0.984 nan 8.190 nan 0.000 0.437 29 D N 3.384 123.950 120.400 0.276 0.000 3.771 29 D HA -0.237 4.400 4.640 -0.005 0.000 0.145 29 D C 0.517 176.988 176.300 0.284 0.000 0.892 29 D CA 1.818 55.957 54.000 0.233 0.000 1.080 29 D CB -0.312 40.641 40.800 0.255 0.000 0.498 29 D HN 0.713 nan 8.370 nan 0.000 0.499 30 D N 0.789 121.380 120.400 0.318 0.000 2.491 30 D HA 0.151 4.788 4.640 -0.005 0.000 0.228 30 D C -0.275 176.462 176.300 0.730 0.000 1.183 30 D CA 0.361 54.606 54.000 0.409 0.000 0.827 30 D CB 0.246 41.136 40.800 0.150 0.000 0.989 30 D HN 0.042 nan 8.370 nan 0.000 0.494 31 T N 0.939 115.908 114.554 0.692 0.000 2.786 31 T HA 0.156 4.503 4.350 -0.005 0.000 0.283 31 T C -0.020 174.852 174.700 0.286 0.000 0.992 31 T CA -0.548 61.861 62.100 0.515 0.000 0.954 31 T CB 2.572 71.743 68.868 0.505 0.000 0.934 31 T HN -0.034 nan 8.240 nan 0.000 0.440 32 Q N 2.635 122.323 119.800 -0.187 0.000 2.314 32 Q HA 0.286 4.623 4.340 -0.005 0.000 0.258 32 Q C -0.164 175.717 176.000 -0.199 0.000 0.954 32 Q CA -0.129 55.268 55.803 -0.677 0.000 0.890 32 Q CB 0.367 28.602 28.738 -0.839 0.000 1.210 32 Q HN 0.860 nan 8.270 nan 0.000 0.410 33 F N 2.325 122.073 119.950 -0.336 0.000 2.789 33 F HA 0.319 4.843 4.527 -0.004 0.000 0.320 33 F C -0.391 175.270 175.800 -0.232 0.000 1.079 33 F CA -0.458 57.303 58.000 -0.399 0.000 1.205 33 F CB 0.537 39.180 39.000 -0.596 0.000 1.046 33 F HN 0.197 nan 8.300 nan 0.000 0.586 34 V N 0.411 119.917 119.914 -0.681 0.000 3.188 34 V HA 0.847 4.964 4.120 -0.005 0.000 0.305 34 V C -1.048 174.902 176.094 -0.240 0.000 1.232 34 V CA -1.291 60.810 62.300 -0.331 0.000 1.043 34 V CB 1.941 33.605 31.823 -0.266 0.000 1.068 34 V HN 0.530 nan 8.190 nan 0.000 0.439 35 R N 1.405 121.864 120.500 -0.068 0.000 2.707 35 R HA 0.847 5.184 4.340 -0.005 0.000 0.272 35 R C -2.088 174.284 176.300 0.121 0.000 1.011 35 R CA -0.638 55.449 56.100 -0.022 0.000 0.893 35 R CB 2.067 32.324 30.300 -0.073 0.000 1.233 35 R HN 0.910 nan 8.270 nan 0.000 0.464 36 F N 1.469 121.411 119.950 -0.015 0.000 2.561 36 F HA 0.461 4.981 4.527 -0.010 0.000 0.313 36 F C -1.655 174.166 175.800 0.034 0.000 1.126 36 F CA -0.669 57.358 58.000 0.045 0.000 0.918 36 F CB 2.369 41.444 39.000 0.125 0.000 1.199 36 F HN 0.727 nan 8.300 nan 0.000 0.444 37 D N 2.847 122.845 120.400 -0.671 0.000 2.549 37 D HA 0.188 4.825 4.640 -0.005 0.000 0.251 37 D C 0.639 176.583 176.300 -0.593 0.000 1.153 37 D CA -0.024 53.727 54.000 -0.414 0.000 0.861 37 D CB 2.032 42.688 40.800 -0.240 0.000 1.207 37 D HN 0.533 nan 8.370 nan 0.000 0.543 38 S N 2.649 118.239 115.700 -0.184 0.000 2.419 38 S HA -0.192 4.275 4.470 -0.005 0.000 0.235 38 S C 1.018 175.590 174.600 -0.048 0.000 1.019 38 S CA 0.982 59.191 58.200 0.015 0.000 0.982 38 S CB 0.047 63.432 63.200 0.309 0.000 0.789 38 S HN 0.413 nan 8.310 nan 0.000 0.490 39 D N 1.735 122.093 120.400 -0.070 0.000 2.354 39 D HA 0.438 5.075 4.640 -0.005 0.000 0.209 39 D C 0.805 177.054 176.300 -0.085 0.000 1.015 39 D CA 0.581 54.551 54.000 -0.050 0.000 0.867 39 D CB 0.171 40.954 40.800 -0.028 0.000 0.933 39 D HN 0.605 nan 8.370 nan 0.000 0.520 40 A N 0.179 122.909 122.820 -0.150 0.000 2.304 40 A HA 0.574 4.891 4.320 -0.005 0.000 0.271 40 A C 1.445 178.961 177.584 -0.113 0.000 1.091 40 A CA 0.264 52.218 52.037 -0.138 0.000 0.812 40 A CB 0.776 19.668 19.000 -0.182 0.000 1.056 40 A HN 0.104 nan 8.150 nan 0.000 0.489 41 A N 0.613 123.385 122.820 -0.080 0.000 1.929 41 A HA -0.006 4.311 4.320 -0.005 0.000 0.216 41 A C 2.413 179.971 177.584 -0.044 0.000 1.176 41 A CA 2.095 54.101 52.037 -0.051 0.000 0.628 41 A CB -1.072 17.904 19.000 -0.040 0.000 0.816 41 A HN 1.676 nan 8.150 nan 0.000 0.444 42 S N -1.457 114.208 115.700 -0.059 0.000 2.382 42 S HA -0.228 4.239 4.470 -0.005 0.000 0.228 42 S C 0.972 175.578 174.600 0.010 0.000 1.027 42 S CA 1.449 59.630 58.200 -0.032 0.000 0.991 42 S CB -0.380 62.791 63.200 -0.047 0.000 0.823 42 S HN 0.538 nan 8.310 nan 0.000 0.469 43 Q N 0.321 120.114 119.800 -0.012 0.000 2.475 43 Q HA -0.135 4.201 4.340 -0.005 0.000 0.280 43 Q C -0.411 175.777 176.000 0.314 0.000 1.234 43 Q CA 1.061 56.940 55.803 0.127 0.000 0.873 43 Q CB -1.657 27.161 28.738 0.133 0.000 1.256 43 Q HN 0.762 nan 8.270 nan 0.000 0.475 44 R N -0.706 119.948 120.500 0.256 0.000 2.837 44 R HA 0.567 4.904 4.340 -0.005 0.000 0.271 44 R C 0.010 176.551 176.300 0.402 0.000 0.993 44 R CA -1.297 54.987 56.100 0.306 0.000 0.931 44 R CB 0.975 31.364 30.300 0.149 0.000 1.206 44 R HN 0.096 nan 8.270 nan 0.000 0.474 45 M N 1.933 121.769 119.600 0.393 0.000 2.238 45 M HA 0.061 4.538 4.480 -0.005 0.000 0.350 45 M C -0.729 175.750 176.300 0.298 0.000 1.321 45 M CA 1.125 56.658 55.300 0.388 0.000 1.097 45 M CB 0.345 33.151 32.600 0.343 0.000 1.713 45 M HN 0.372 nan 8.290 nan 0.000 0.455 46 E N 6.358 126.661 120.200 0.171 0.000 2.207 46 E HA 0.538 4.885 4.350 -0.005 0.000 0.270 46 E C -2.511 174.077 176.600 -0.021 0.000 0.927 46 E CA -2.132 54.235 56.400 -0.055 0.000 0.799 46 E CB 1.104 30.751 29.700 -0.087 0.000 1.172 46 E HN 0.454 nan 8.360 nan 0.000 0.404 47 P HA 0.207 nan 4.420 nan 0.000 0.278 47 P C -0.284 176.949 177.300 -0.112 0.000 1.238 47 P CA -0.404 62.666 63.100 -0.049 0.000 0.794 47 P CB 0.963 32.553 31.700 -0.182 0.000 0.955 48 R N 0.452 120.874 120.500 -0.131 0.000 2.538 48 R HA 0.506 4.843 4.340 -0.005 0.000 0.372 48 R C -0.186 175.988 176.300 -0.210 0.000 0.950 48 R CA -0.208 55.792 56.100 -0.167 0.000 1.168 48 R CB 0.802 30.994 30.300 -0.181 0.000 1.542 48 R HN 0.555 nan 8.270 nan 0.000 0.536 49 A N 0.931 123.561 122.820 -0.316 0.000 2.449 49 A HA 0.636 4.953 4.320 -0.005 0.000 0.302 49 A C -2.261 175.022 177.584 -0.503 0.000 1.048 49 A CA -1.269 50.480 52.037 -0.480 0.000 0.708 49 A CB 1.978 20.433 19.000 -0.909 0.000 1.274 49 A HN -0.202 nan 8.150 nan 0.000 0.410 50 P HA -0.148 nan 4.420 nan 0.000 0.215 50 P C 1.391 178.642 177.300 -0.082 0.000 1.153 50 P CA 1.731 64.756 63.100 -0.127 0.000 0.853 50 P CB -0.090 31.614 31.700 0.006 0.000 0.788 51 W N -1.205 120.118 121.300 0.038 0.000 2.525 51 W HA 0.045 4.702 4.660 -0.005 0.000 0.259 51 W C 1.257 177.807 176.519 0.053 0.000 1.253 51 W CA -0.017 57.349 57.345 0.034 0.000 1.262 51 W CB -1.420 28.044 29.460 0.006 0.000 1.122 51 W HN -0.080 nan 8.180 nan 0.000 0.607 52 I N 1.902 122.324 120.570 -0.248 0.000 3.059 52 I HA -0.101 4.066 4.170 -0.005 0.000 0.270 52 I C 2.153 178.404 176.117 0.223 0.000 1.238 52 I CA 1.060 62.336 61.300 -0.040 0.000 1.478 52 I CB -0.359 37.551 38.000 -0.149 0.000 1.097 52 I HN -0.096 nan 8.210 nan 0.000 0.455 53 E N 0.156 120.448 120.200 0.153 0.000 2.265 53 E HA -0.273 4.074 4.350 -0.005 0.000 0.196 53 E C 1.806 178.543 176.600 0.228 0.000 0.996 53 E CA 1.111 57.627 56.400 0.194 0.000 0.832 53 E CB -0.164 29.571 29.700 0.058 0.000 0.756 53 E HN 0.709 nan 8.360 nan 0.000 0.491 54 Q N 0.939 120.853 119.800 0.189 0.000 2.436 54 Q HA -0.012 4.325 4.340 -0.005 0.000 0.209 54 Q C 0.164 176.267 176.000 0.172 0.000 0.965 54 Q CA 0.457 56.359 55.803 0.165 0.000 0.910 54 Q CB 0.053 28.873 28.738 0.136 0.000 0.980 54 Q HN 0.058 nan 8.270 nan 0.000 0.491 55 E N 1.842 122.146 120.200 0.173 0.000 2.392 55 E HA 0.180 4.526 4.350 -0.005 0.000 0.264 55 E C 0.250 177.018 176.600 0.279 0.000 1.024 55 E CA 0.474 56.910 56.400 0.061 0.000 0.903 55 E CB 0.817 30.220 29.700 -0.495 0.000 0.963 55 E HN 0.357 nan 8.360 nan 0.000 0.432 56 G N 2.394 111.333 108.800 0.233 0.000 2.588 56 G HA2 0.199 4.156 3.960 -0.005 0.000 0.281 56 G HA3 0.199 4.156 3.960 -0.005 0.000 0.281 56 G C -1.633 173.495 174.900 0.380 0.000 1.236 56 G CA -0.964 44.308 45.100 0.287 0.000 0.969 56 G HN 0.276 nan 8.290 nan 0.000 0.504 57 P HA -0.069 nan 4.420 nan 0.000 0.216 57 P C 1.553 179.008 177.300 0.258 0.000 1.150 57 P CA 1.083 64.375 63.100 0.320 0.000 0.837 57 P CB 0.240 32.062 31.700 0.203 0.000 0.786 58 E N -1.513 118.807 120.200 0.199 0.000 2.085 58 E HA -0.230 4.117 4.350 -0.005 0.000 0.194 58 E C 2.021 178.693 176.600 0.120 0.000 0.994 58 E CA 1.147 57.635 56.400 0.147 0.000 0.801 58 E CB -0.659 29.129 29.700 0.146 0.000 0.743 58 E HN 0.328 nan 8.360 nan 0.000 0.453 59 Y N 0.079 120.375 120.300 -0.006 0.000 2.114 59 Y HA -0.258 4.290 4.550 -0.003 0.000 0.284 59 Y C 1.900 177.633 175.900 -0.278 0.000 1.143 59 Y CA 1.854 59.840 58.100 -0.189 0.000 1.135 59 Y CB -0.590 37.681 38.460 -0.316 0.000 0.980 59 Y HN 0.043 nan 8.280 nan 0.000 0.499 60 W N 0.738 122.140 121.300 0.170 0.000 2.358 60 W HA -0.159 4.497 4.660 -0.007 0.000 0.303 60 W C 2.147 178.652 176.519 -0.023 0.000 1.208 60 W CA 1.077 58.458 57.345 0.060 0.000 1.274 60 W CB -0.436 29.109 29.460 0.141 0.000 1.138 60 W HN 0.069 nan 8.180 nan 0.000 0.515 61 D N -0.504 120.004 120.400 0.180 0.000 2.097 61 D HA -0.129 4.508 4.640 -0.005 0.000 0.195 61 D C 2.409 178.702 176.300 -0.012 0.000 0.989 61 D CA 1.870 55.923 54.000 0.088 0.000 0.827 61 D CB -1.101 39.749 40.800 0.084 0.000 0.966 61 D HN 0.197 nan 8.370 nan 0.000 0.456 62 G N 0.756 109.507 108.800 -0.082 0.000 2.402 62 G HA2 -0.211 3.746 3.960 -0.005 0.000 0.216 62 G HA3 -0.211 3.746 3.960 -0.005 0.000 0.216 62 G C 1.506 176.270 174.900 -0.227 0.000 1.162 62 G CA 0.405 45.417 45.100 -0.146 0.000 0.777 62 G HN 0.129 nan 8.290 nan 0.000 0.539 63 E N 0.539 120.524 120.200 -0.359 0.000 2.150 63 E HA -0.068 4.279 4.350 -0.005 0.000 0.193 63 E C 2.705 179.189 176.600 -0.193 0.000 0.985 63 E CA 1.084 57.268 56.400 -0.361 0.000 0.814 63 E CB -0.729 28.644 29.700 -0.545 0.000 0.752 63 E HN 0.304 nan 8.360 nan 0.000 0.466 64 T N 1.834 116.336 114.554 -0.086 0.000 2.674 64 T HA -0.174 4.173 4.350 -0.005 0.000 0.265 64 T C 1.954 176.579 174.700 -0.125 0.000 1.039 64 T CA 1.896 63.969 62.100 -0.045 0.000 1.150 64 T CB -0.159 68.749 68.868 0.067 0.000 0.864 64 T HN 0.335 nan 8.240 nan 0.000 0.427 65 R N 1.530 121.974 120.500 -0.094 0.000 2.073 65 R HA -0.042 4.294 4.340 -0.005 0.000 0.234 65 R C 2.197 178.418 176.300 -0.130 0.000 1.134 65 R CA 1.488 57.529 56.100 -0.099 0.000 0.952 65 R CB -0.338 29.923 30.300 -0.065 0.000 0.850 65 R HN 0.272 nan 8.270 nan 0.000 0.433 66 K N 0.660 120.978 120.400 -0.137 0.000 2.026 66 K HA -0.089 4.228 4.320 -0.005 0.000 0.208 66 K C 2.151 178.682 176.600 -0.114 0.000 1.048 66 K CA 1.501 57.725 56.287 -0.104 0.000 0.929 66 K CB -0.286 32.137 32.500 -0.130 0.000 0.713 66 K HN 0.066 nan 8.250 nan 0.000 0.439 67 V N 1.707 121.456 119.914 -0.274 0.000 2.515 67 V HA -0.218 3.899 4.120 -0.005 0.000 0.250 67 V C 1.716 177.532 176.094 -0.463 0.000 1.058 67 V CA 1.694 63.767 62.300 -0.378 0.000 1.064 67 V CB -0.192 31.392 31.823 -0.397 0.000 0.675 67 V HN 0.247 nan 8.190 nan 0.000 0.461 68 K N -0.009 120.118 120.400 -0.455 0.000 2.148 68 K HA -0.020 4.297 4.320 -0.005 0.000 0.204 68 K C 2.162 178.585 176.600 -0.296 0.000 1.050 68 K CA 1.323 57.371 56.287 -0.399 0.000 0.942 68 K CB -0.329 32.029 32.500 -0.236 0.000 0.724 68 K HN 0.546 nan 8.250 nan 0.000 0.446 69 A N 0.712 123.399 122.820 -0.221 0.000 1.929 69 A HA -0.134 4.183 4.320 -0.005 0.000 0.216 69 A C 1.701 179.094 177.584 -0.317 0.000 1.176 69 A CA 1.050 52.958 52.037 -0.215 0.000 0.628 69 A CB -0.583 18.322 19.000 -0.159 0.000 0.816 69 A HN 0.298 nan 8.150 nan 0.000 0.444 70 H N -0.863 117.919 119.070 -0.480 0.000 2.321 70 H HA -0.120 4.432 4.556 -0.006 0.000 0.300 70 H C 2.675 177.377 175.328 -1.042 0.000 1.087 70 H CA 1.627 57.246 56.048 -0.715 0.000 1.319 70 H CB -0.040 29.371 29.762 -0.584 0.000 1.379 70 H HN 0.593 nan 8.280 nan 0.000 0.501 71 S N 0.467 115.587 115.700 -0.967 0.000 2.356 71 S HA -0.230 4.237 4.470 -0.005 0.000 0.223 71 S C 2.236 176.444 174.600 -0.653 0.000 1.032 71 S CA 1.823 59.191 58.200 -1.386 0.000 1.005 71 S CB -0.082 62.612 63.200 -0.843 0.000 0.867 71 S HN 0.337 nan 8.310 nan 0.000 0.449 72 Q N 0.729 120.283 119.800 -0.410 0.000 2.084 72 Q HA -0.075 4.262 4.340 -0.005 0.000 0.202 72 Q C 2.045 177.916 176.000 -0.214 0.000 0.978 72 Q CA 2.604 58.265 55.803 -0.238 0.000 0.844 72 Q CB -1.210 27.420 28.738 -0.181 0.000 0.898 72 Q HN 0.562 nan 8.270 nan 0.000 0.426 73 T N -0.201 114.177 114.554 -0.293 0.000 2.708 73 T HA -0.164 4.183 4.350 -0.005 0.000 0.266 73 T C 1.346 176.018 174.700 -0.047 0.000 1.037 73 T CA 1.776 63.756 62.100 -0.200 0.000 1.146 73 T CB -0.468 68.221 68.868 -0.298 0.000 0.865 73 T HN 0.576 nan 8.240 nan 0.000 0.435 74 H N 0.057 119.059 119.070 -0.113 0.000 2.457 74 H HA 0.091 4.644 4.556 -0.006 0.000 0.294 74 H C 2.652 177.986 175.328 0.010 0.000 1.064 74 H CA 0.718 56.771 56.048 0.007 0.000 1.330 74 H CB 0.131 29.967 29.762 0.125 0.000 1.395 74 H HN 0.162 nan 8.280 nan 0.000 0.541 75 R N 1.011 121.544 120.500 0.054 0.000 2.070 75 R HA -0.127 4.210 4.340 -0.005 0.000 0.233 75 R C 2.048 178.360 176.300 0.020 0.000 1.137 75 R CA 1.497 57.623 56.100 0.043 0.000 0.945 75 R CB -0.290 30.006 30.300 -0.007 0.000 0.845 75 R HN 0.108 nan 8.270 nan 0.000 0.430 76 V N 1.810 121.716 119.914 -0.014 0.000 2.407 76 V HA -0.235 3.882 4.120 -0.005 0.000 0.248 76 V C 1.705 177.765 176.094 -0.058 0.000 1.055 76 V CA 2.062 64.339 62.300 -0.038 0.000 1.049 76 V CB -0.571 31.221 31.823 -0.051 0.000 0.662 76 V HN 0.388 nan 8.190 nan 0.000 0.455 77 D N 0.209 120.595 120.400 -0.023 0.000 2.158 77 D HA -0.173 4.464 4.640 -0.005 0.000 0.197 77 D C 2.114 178.329 176.300 -0.142 0.000 0.995 77 D CA 1.237 55.189 54.000 -0.080 0.000 0.846 77 D CB -0.299 40.514 40.800 0.021 0.000 0.941 77 D HN 0.361 nan 8.370 nan 0.000 0.456 78 L N 0.431 121.631 121.223 -0.038 0.000 1.989 78 L HA -0.147 4.190 4.340 -0.005 0.000 0.211 78 L C 2.644 179.463 176.870 -0.085 0.000 1.071 78 L CA 1.657 56.490 54.840 -0.013 0.000 0.749 78 L CB -0.872 41.236 42.059 0.083 0.000 0.890 78 L HN 0.103 nan 8.230 nan 0.000 0.431 79 G N -0.967 107.782 108.800 -0.085 0.000 2.446 79 G HA2 -0.254 3.703 3.960 -0.005 0.000 0.217 79 G HA3 -0.254 3.703 3.960 -0.005 0.000 0.217 79 G C 1.556 176.323 174.900 -0.221 0.000 1.168 79 G CA 1.326 46.360 45.100 -0.111 0.000 0.771 79 G HN 0.306 nan 8.290 nan 0.000 0.551 80 T N 1.445 115.814 114.554 -0.309 0.000 2.665 80 T HA -0.089 4.258 4.350 -0.005 0.000 0.268 80 T C 2.394 176.600 174.700 -0.823 0.000 1.035 80 T CA 1.128 62.895 62.100 -0.555 0.000 1.151 80 T CB -0.252 68.277 68.868 -0.566 0.000 0.862 80 T HN 0.130 nan 8.240 nan 0.000 0.438 81 L N 0.614 121.427 121.223 -0.682 0.000 2.056 81 L HA -0.065 4.272 4.340 -0.005 0.000 0.207 81 L C 2.920 179.590 176.870 -0.332 0.000 1.078 81 L CA 1.386 55.825 54.840 -0.668 0.000 0.749 81 L CB -0.616 40.852 42.059 -0.986 0.000 0.901 81 L HN 0.243 nan 8.230 nan 0.000 0.433 82 R N 0.613 120.971 120.500 -0.237 0.000 2.117 82 R HA -0.181 4.156 4.340 -0.005 0.000 0.243 82 R C 2.080 178.341 176.300 -0.065 0.000 1.143 82 R CA 1.825 57.862 56.100 -0.105 0.000 0.968 82 R CB -0.493 29.758 30.300 -0.082 0.000 0.863 82 R HN 0.370 nan 8.270 nan 0.000 0.444 83 G N -0.449 108.267 108.800 -0.139 0.000 2.394 83 G HA2 -0.217 3.740 3.960 -0.005 0.000 0.215 83 G HA3 -0.217 3.740 3.960 -0.005 0.000 0.215 83 G C 0.921 175.814 174.900 -0.012 0.000 1.165 83 G CA 0.293 45.343 45.100 -0.085 0.000 0.784 83 G HN 0.272 nan 8.290 nan 0.000 0.535 84 Y N 0.129 120.303 120.300 -0.209 0.000 2.165 84 Y HA -0.038 4.512 4.550 0.000 0.000 0.286 84 Y C 1.990 177.668 175.900 -0.369 0.000 1.155 84 Y CA 0.105 57.995 58.100 -0.349 0.000 1.164 84 Y CB -0.781 37.347 38.460 -0.555 0.000 0.978 84 Y HN 0.298 nan 8.280 nan 0.000 0.513 85 Y N 0.174 120.534 120.300 0.100 0.000 2.493 85 Y HA 0.150 4.696 4.550 -0.007 0.000 0.275 85 Y C 0.393 176.321 175.900 0.046 0.000 1.183 85 Y CA -0.693 57.454 58.100 0.079 0.000 1.258 85 Y CB -0.757 37.772 38.460 0.114 0.000 1.108 85 Y HN 0.063 nan 8.280 nan 0.000 0.521 86 N N 1.769 120.542 118.700 0.122 0.000 2.705 86 N HA -0.238 4.499 4.740 -0.005 0.000 0.255 86 N C -0.661 174.901 175.510 0.087 0.000 1.008 86 N CA 0.846 53.944 53.050 0.080 0.000 0.742 86 N CB -1.056 37.471 38.487 0.068 0.000 0.906 86 N HN 0.568 nan 8.380 nan 0.000 0.541 87 Q N -0.374 119.473 119.800 0.079 0.000 2.215 87 Q HA 0.512 4.849 4.340 -0.005 0.000 0.256 87 Q C 0.585 176.625 176.000 0.068 0.000 0.972 87 Q CA -0.727 55.121 55.803 0.074 0.000 0.889 87 Q CB 1.292 30.042 28.738 0.020 0.000 1.281 87 Q HN 0.401 nan 8.270 nan 0.000 0.456 88 S N 0.096 115.854 115.700 0.096 0.000 2.624 88 S HA 0.090 4.557 4.470 -0.005 0.000 0.263 88 S C 0.400 175.063 174.600 0.106 0.000 1.287 88 S CA -0.452 57.799 58.200 0.084 0.000 0.990 88 S CB 0.677 63.923 63.200 0.076 0.000 0.950 88 S HN 0.665 nan 8.310 nan 0.000 0.561 89 E N 0.350 120.597 120.200 0.078 0.000 2.489 89 E HA 0.138 4.484 4.350 -0.005 0.000 0.193 89 E C 1.633 178.282 176.600 0.082 0.000 1.057 89 E CA 0.450 56.898 56.400 0.081 0.000 0.866 89 E CB -0.131 29.599 29.700 0.050 0.000 0.916 89 E HN 0.759 nan 8.360 nan 0.000 0.500 90 A N 1.609 124.474 122.820 0.075 0.000 2.123 90 A HA 0.143 4.460 4.320 -0.005 0.000 0.214 90 A C 1.311 178.917 177.584 0.038 0.000 1.152 90 A CA 0.654 52.720 52.037 0.049 0.000 0.728 90 A CB 0.027 19.049 19.000 0.037 0.000 0.814 90 A HN 0.198 nan 8.150 nan 0.000 0.464 91 G N -0.898 107.940 108.800 0.064 0.000 2.410 91 G HA2 0.440 4.397 3.960 -0.005 0.000 0.330 91 G HA3 0.440 4.397 3.960 -0.005 0.000 0.330 91 G C -0.323 174.502 174.900 -0.125 0.000 1.142 91 G CA 0.009 45.077 45.100 -0.053 0.000 0.902 91 G HN 0.150 nan 8.290 nan 0.000 0.491 92 S N -0.032 115.521 115.700 -0.245 0.000 2.537 92 S HA 0.534 5.001 4.470 -0.005 0.000 0.275 92 S C -0.477 173.856 174.600 -0.445 0.000 1.272 92 S CA -0.478 57.606 58.200 -0.193 0.000 1.050 92 S CB 0.184 63.315 63.200 -0.114 0.000 0.961 92 S HN 0.602 nan 8.310 nan 0.000 0.496 93 H N 0.912 119.988 119.070 0.009 0.000 2.894 93 H HA 0.548 5.100 4.556 -0.007 0.000 0.368 93 H C -0.681 174.657 175.328 0.018 0.000 1.181 93 H CA -0.636 55.390 56.048 -0.037 0.000 1.146 93 H CB 2.078 31.863 29.762 0.037 0.000 1.839 93 H HN 0.494 nan 8.280 nan 0.000 0.557 94 T N 1.692 116.297 114.554 0.085 0.000 2.841 94 T HA 0.418 4.764 4.350 -0.005 0.000 0.285 94 T C -0.888 173.940 174.700 0.214 0.000 0.991 94 T CA -0.686 61.483 62.100 0.115 0.000 0.966 94 T CB 1.112 70.001 68.868 0.034 0.000 0.962 94 T HN 0.198 nan 8.240 nan 0.000 0.438 95 V N 4.075 124.134 119.914 0.243 0.000 2.417 95 V HA 0.462 4.579 4.120 -0.005 0.000 0.291 95 V C -0.251 175.943 176.094 0.167 0.000 1.024 95 V CA -0.691 61.756 62.300 0.245 0.000 0.861 95 V CB 1.624 33.559 31.823 0.187 0.000 0.985 95 V HN 0.816 nan 8.190 nan 0.000 0.436 96 Q N 3.687 123.585 119.800 0.165 0.000 2.365 96 Q HA 0.709 5.046 4.340 -0.005 0.000 0.269 96 Q C -0.688 175.335 176.000 0.037 0.000 1.061 96 Q CA -0.742 55.130 55.803 0.116 0.000 0.816 96 Q CB 3.109 31.920 28.738 0.122 0.000 1.325 96 Q HN 0.644 nan 8.270 nan 0.000 0.446 97 R N 2.309 122.807 120.500 -0.005 0.000 2.604 97 R HA 0.560 4.897 4.340 -0.005 0.000 0.281 97 R C -1.753 174.594 176.300 0.079 0.000 1.020 97 R CA -0.541 55.446 56.100 -0.189 0.000 0.899 97 R CB 1.672 31.668 30.300 -0.506 0.000 1.205 97 R HN 0.594 nan 8.270 nan 0.000 0.450 98 M N 5.088 124.685 119.600 -0.005 0.000 2.386 98 M HA 0.365 4.841 4.480 -0.005 0.000 0.293 98 M C -2.057 174.310 176.300 0.111 0.000 1.120 98 M CA -0.651 54.615 55.300 -0.057 0.000 0.909 98 M CB 1.888 34.426 32.600 -0.102 0.000 1.661 98 M HN 0.722 nan 8.290 nan 0.000 0.452 99 Y N 1.600 121.985 120.300 0.141 0.000 2.588 99 Y HA 0.945 5.490 4.550 -0.007 0.000 0.343 99 Y C -0.543 175.551 175.900 0.323 0.000 1.065 99 Y CA -0.559 57.729 58.100 0.313 0.000 1.038 99 Y CB 1.209 39.949 38.460 0.467 0.000 1.297 99 Y HN 0.953 nan 8.280 nan 0.000 0.467 100 G N -0.541 108.688 108.800 0.715 0.000 2.327 100 G HA2 0.464 4.421 3.960 -0.005 0.000 0.291 100 G HA3 0.464 4.421 3.960 -0.005 0.000 0.291 100 G C -1.616 173.615 174.900 0.551 0.000 1.290 100 G CA -0.445 45.008 45.100 0.588 0.000 0.857 100 G HN 1.656 nan 8.290 nan 0.000 0.520 101 c N -0.888 117.961 118.600 0.415 0.000 2.802 101 c HA 0.914 5.481 4.570 -0.005 0.000 0.307 101 c C -1.219 173.006 174.090 0.225 0.000 1.222 101 c CA -1.201 55.332 56.329 0.340 0.000 1.580 101 c CB 1.730 44.448 42.510 0.347 0.000 2.119 101 c HN 0.731 nan 8.230 nan 0.000 0.479 102 D N 1.044 121.492 120.400 0.081 0.000 2.248 102 D HA 0.674 5.311 4.640 -0.005 0.000 0.246 102 D C -0.164 176.086 176.300 -0.082 0.000 1.027 102 D CA -0.064 53.950 54.000 0.023 0.000 0.853 102 D CB 2.125 42.933 40.800 0.014 0.000 1.243 102 D HN 0.921 nan 8.370 nan 0.000 0.462 103 V N -1.426 118.486 119.914 -0.003 0.000 3.001 103 V HA 0.971 5.087 4.120 -0.005 0.000 0.314 103 V C 0.518 176.643 176.094 0.051 0.000 1.099 103 V CA -0.781 61.536 62.300 0.027 0.000 0.989 103 V CB 1.573 33.450 31.823 0.091 0.000 1.040 103 V HN 0.497 nan 8.190 nan 0.000 0.434 104 G N 1.012 109.859 108.800 0.077 0.000 2.525 104 G HA2 0.416 4.372 3.960 -0.005 0.000 0.287 104 G HA3 0.416 4.372 3.960 -0.005 0.000 0.287 104 G C 1.038 176.044 174.900 0.176 0.000 1.350 104 G CA 0.092 45.237 45.100 0.074 0.000 1.039 104 G HN 1.572 nan 8.290 nan 0.000 0.513 105 S N -0.545 115.226 115.700 0.119 0.000 2.442 105 S HA -0.152 4.315 4.470 -0.005 0.000 0.236 105 S C 1.433 176.120 174.600 0.145 0.000 1.007 105 S CA 1.732 60.021 58.200 0.148 0.000 0.965 105 S CB -0.189 63.041 63.200 0.049 0.000 0.773 105 S HN 0.653 nan 8.310 nan 0.000 0.504 106 D N -0.928 119.541 120.400 0.114 0.000 2.328 106 D HA -0.072 4.565 4.640 -0.005 0.000 0.226 106 D C -0.207 176.209 176.300 0.194 0.000 1.066 106 D CA -0.278 53.752 54.000 0.050 0.000 0.861 106 D CB -0.870 39.948 40.800 0.031 0.000 0.912 106 D HN 0.453 nan 8.370 nan 0.000 0.521 107 W N 0.924 122.254 121.300 0.050 0.000 3.834 107 W HA -0.240 4.417 4.660 -0.004 0.000 0.320 107 W C -0.278 176.273 176.519 0.053 0.000 1.201 107 W CA -0.559 56.821 57.345 0.058 0.000 0.701 107 W CB -2.656 26.823 29.460 0.032 0.000 2.264 107 W HN 0.117 nan 8.180 nan 0.000 1.413 108 R N 0.167 120.810 120.500 0.238 0.000 2.486 108 R HA 0.445 4.782 4.340 -0.005 0.000 0.286 108 R C 0.274 176.678 176.300 0.174 0.000 0.999 108 R CA -1.204 55.006 56.100 0.183 0.000 0.993 108 R CB 0.724 31.105 30.300 0.135 0.000 1.084 108 R HN -0.141 nan 8.270 nan 0.000 0.487 109 F N 2.494 122.473 119.950 0.049 0.000 2.623 109 F HA -0.098 4.426 4.527 -0.006 0.000 0.383 109 F C 0.448 176.263 175.800 0.026 0.000 1.077 109 F CA 0.740 58.759 58.000 0.031 0.000 1.268 109 F CB 0.428 39.434 39.000 0.011 0.000 1.053 109 F HN 0.440 nan 8.300 nan 0.000 0.571 110 L N 4.333 125.090 121.223 -0.778 0.000 2.586 110 L HA 0.367 4.703 4.340 -0.005 0.000 0.204 110 L C 0.364 176.731 176.870 -0.838 0.000 1.053 110 L CA -0.135 54.369 54.840 -0.559 0.000 0.856 110 L CB 0.239 42.129 42.059 -0.281 0.000 1.192 110 L HN 0.497 nan 8.230 nan 0.000 0.484 111 R N -1.177 118.630 120.500 -1.155 0.000 2.680 111 R HA 0.589 4.926 4.340 -0.005 0.000 0.269 111 R C -1.090 174.837 176.300 -0.621 0.000 1.026 111 R CA -0.515 55.129 56.100 -0.760 0.000 0.889 111 R CB 2.125 32.153 30.300 -0.453 0.000 1.241 111 R HN 0.039 nan 8.270 nan 0.000 0.463 112 G N 0.843 109.451 108.800 -0.321 0.000 2.574 112 G HA2 0.695 4.652 3.960 -0.005 0.000 0.299 112 G HA3 0.695 4.652 3.960 -0.005 0.000 0.299 112 G C -1.835 172.846 174.900 -0.366 0.000 1.298 112 G CA -0.349 44.738 45.100 -0.021 0.000 0.952 112 G HN 0.344 nan 8.290 nan 0.000 0.477 113 Y N -0.972 119.495 120.300 0.278 0.000 2.524 113 Y HA 0.672 5.218 4.550 -0.006 0.000 0.347 113 Y C -0.374 175.781 175.900 0.425 0.000 1.005 113 Y CA -0.963 57.308 58.100 0.286 0.000 1.025 113 Y CB 2.907 41.498 38.460 0.219 0.000 1.275 113 Y HN 0.831 nan 8.280 nan 0.000 0.460 114 H N 1.708 121.066 119.070 0.480 0.000 3.289 114 H HA 0.399 4.952 4.556 -0.006 0.000 0.330 114 H C -1.722 173.947 175.328 0.568 0.000 1.187 114 H CA -0.458 55.892 56.048 0.503 0.000 1.601 114 H CB 0.763 30.788 29.762 0.438 0.000 1.997 114 H HN 0.695 nan 8.280 nan 0.000 0.489 115 Q N 3.377 123.336 119.800 0.264 0.000 2.462 115 Q HA 0.421 4.758 4.340 -0.005 0.000 0.285 115 Q C -1.726 174.421 176.000 0.244 0.000 1.035 115 Q CA -1.170 54.862 55.803 0.381 0.000 0.799 115 Q CB 2.478 31.433 28.738 0.362 0.000 1.452 115 Q HN 0.387 nan 8.270 nan 0.000 0.404 116 Y N -0.512 119.945 120.300 0.261 0.000 2.576 116 Y HA 0.823 5.369 4.550 -0.007 0.000 0.346 116 Y C -0.608 175.451 175.900 0.265 0.000 1.018 116 Y CA -0.665 57.581 58.100 0.244 0.000 1.050 116 Y CB 2.781 41.410 38.460 0.282 0.000 1.280 116 Y HN 0.917 nan 8.280 nan 0.000 0.474 117 A N 1.270 124.321 122.820 0.385 0.000 2.454 117 A HA 0.725 5.042 4.320 -0.005 0.000 0.302 117 A C -2.460 175.322 177.584 0.329 0.000 1.079 117 A CA -0.688 51.546 52.037 0.328 0.000 0.731 117 A CB 1.306 20.435 19.000 0.214 0.000 1.299 117 A HN 0.616 nan 8.150 nan 0.000 0.413 118 Y N 1.113 121.493 120.300 0.133 0.000 2.350 118 Y HA 0.427 4.974 4.550 -0.006 0.000 0.338 118 Y C -0.265 175.656 175.900 0.036 0.000 0.961 118 Y CA -1.070 57.055 58.100 0.041 0.000 1.100 118 Y CB 1.189 39.624 38.460 -0.043 0.000 1.179 118 Y HN 0.886 nan 8.280 nan 0.000 0.454 119 D N 4.531 124.737 120.400 -0.323 0.000 2.701 119 D HA -0.191 4.445 4.640 -0.005 0.000 0.235 119 D C 1.223 177.456 176.300 -0.111 0.000 1.155 119 D CA 2.003 55.829 54.000 -0.290 0.000 0.649 119 D CB -1.093 39.430 40.800 -0.461 0.000 1.050 119 D HN 1.237 nan 8.370 nan 0.000 0.425 120 G N -1.017 107.771 108.800 -0.020 0.000 2.179 120 G HA2 -0.379 3.578 3.960 -0.005 0.000 0.260 120 G HA3 -0.379 3.578 3.960 -0.005 0.000 0.260 120 G C 0.370 175.297 174.900 0.045 0.000 0.977 120 G CA 0.781 45.889 45.100 0.015 0.000 0.641 120 G HN 0.560 nan 8.290 nan 0.000 0.533 121 K N 1.257 121.699 120.400 0.069 0.000 2.182 121 K HA 0.523 4.839 4.320 -0.005 0.000 0.262 121 K C -0.305 176.405 176.600 0.183 0.000 0.957 121 K CA -0.851 55.498 56.287 0.103 0.000 0.842 121 K CB 0.722 33.270 32.500 0.080 0.000 1.099 121 K HN 0.015 nan 8.250 nan 0.000 0.438 122 D N 3.192 123.693 120.400 0.169 0.000 2.581 122 D HA -0.107 4.530 4.640 -0.005 0.000 0.238 122 D C 0.031 176.491 176.300 0.266 0.000 1.145 122 D CA 0.668 54.794 54.000 0.209 0.000 0.866 122 D CB 0.287 41.181 40.800 0.158 0.000 1.151 122 D HN 0.529 nan 8.370 nan 0.000 0.500 123 Y N 3.510 123.925 120.300 0.191 0.000 2.447 123 Y HA 0.353 4.902 4.550 -0.003 0.000 0.286 123 Y C 0.360 176.326 175.900 0.110 0.000 1.153 123 Y CA 0.233 58.430 58.100 0.163 0.000 1.241 123 Y CB 0.595 39.163 38.460 0.181 0.000 1.284 123 Y HN 0.429 nan 8.280 nan 0.000 0.520 124 I N 0.434 121.102 120.570 0.164 0.000 2.913 124 I HA 0.656 4.823 4.170 -0.005 0.000 0.302 124 I C -1.815 174.539 176.117 0.395 0.000 1.246 124 I CA -1.021 60.335 61.300 0.093 0.000 1.010 124 I CB 2.118 40.012 38.000 -0.176 0.000 1.259 124 I HN 0.143 nan 8.210 nan 0.000 0.434 125 A N 5.584 128.681 122.820 0.461 0.000 2.574 125 A HA 0.637 4.954 4.320 -0.005 0.000 0.297 125 A C -1.896 176.090 177.584 0.670 0.000 1.062 125 A CA -0.525 51.851 52.037 0.565 0.000 0.686 125 A CB 1.621 20.846 19.000 0.374 0.000 1.285 125 A HN 0.643 nan 8.150 nan 0.000 0.403 126 L N 1.723 123.318 121.223 0.621 0.000 2.360 126 L HA 0.353 4.690 4.340 -0.005 0.000 0.276 126 L C 0.443 177.372 176.870 0.098 0.000 1.121 126 L CA 0.427 55.369 54.840 0.171 0.000 0.845 126 L CB 0.221 42.315 42.059 0.059 0.000 1.143 126 L HN 0.695 nan 8.230 nan 0.000 0.452 127 K N 3.292 123.681 120.400 -0.017 0.000 2.120 127 K HA 0.062 4.379 4.320 -0.005 0.000 0.245 127 K C 0.786 177.368 176.600 -0.030 0.000 1.024 127 K CA -0.287 56.005 56.287 0.008 0.000 0.906 127 K CB 0.666 33.163 32.500 -0.003 0.000 1.051 127 K HN 0.672 nan 8.250 nan 0.000 0.491 128 E N 1.117 121.309 120.200 -0.013 0.000 2.209 128 E HA -0.229 4.118 4.350 -0.005 0.000 0.196 128 E C 1.039 177.618 176.600 -0.035 0.000 0.993 128 E CA 1.622 58.002 56.400 -0.033 0.000 0.819 128 E CB 0.111 29.802 29.700 -0.016 0.000 0.745 128 E HN 0.554 nan 8.360 nan 0.000 0.477 129 D N -0.027 120.351 120.400 -0.038 0.000 2.363 129 D HA -0.164 4.473 4.640 -0.005 0.000 0.220 129 D C 1.134 177.398 176.300 -0.061 0.000 0.994 129 D CA 0.359 54.336 54.000 -0.038 0.000 0.890 129 D CB -0.257 40.521 40.800 -0.036 0.000 0.906 129 D HN 0.357 nan 8.370 nan 0.000 0.530 130 L N -1.785 119.382 121.223 -0.093 0.000 4.625 130 L HA -0.297 4.040 4.340 -0.005 0.000 0.428 130 L C 1.313 178.058 176.870 -0.207 0.000 1.129 130 L CA 0.827 55.588 54.840 -0.132 0.000 0.978 130 L CB -1.412 40.613 42.059 -0.055 0.000 2.043 130 L HN 0.162 nan 8.230 nan 0.000 0.847 131 R N -1.711 118.658 120.500 -0.218 0.000 2.517 131 R HA 0.291 4.628 4.340 -0.005 0.000 0.265 131 R C 0.309 176.428 176.300 -0.301 0.000 0.921 131 R CA 0.420 56.390 56.100 -0.216 0.000 1.054 131 R CB 1.065 31.302 30.300 -0.105 0.000 1.340 131 R HN 0.213 nan 8.270 nan 0.000 0.551 132 S N -0.563 114.931 115.700 -0.343 0.000 2.599 132 S HA 0.481 4.948 4.470 -0.005 0.000 0.294 132 S C -1.410 172.982 174.600 -0.346 0.000 1.094 132 S CA -0.719 57.323 58.200 -0.263 0.000 0.931 132 S CB 1.545 64.704 63.200 -0.070 0.000 1.093 132 S HN 0.132 nan 8.310 nan 0.000 0.488 133 W N 0.654 122.013 121.300 0.098 0.000 2.632 133 W HA 0.497 5.155 4.660 -0.002 0.000 0.328 133 W C -0.253 176.302 176.519 0.060 0.000 1.044 133 W CA -0.602 56.813 57.345 0.117 0.000 1.225 133 W CB 1.441 30.982 29.460 0.135 0.000 1.396 133 W HN 0.349 nan 8.180 nan 0.000 0.499 134 T N 2.906 117.659 114.554 0.331 0.000 2.744 134 T HA 0.606 4.953 4.350 -0.005 0.000 0.291 134 T C -0.362 174.406 174.700 0.112 0.000 0.957 134 T CA -0.338 61.868 62.100 0.176 0.000 1.002 134 T CB 0.640 69.600 68.868 0.154 0.000 0.919 134 T HN 0.467 nan 8.240 nan 0.000 0.468 135 A N 2.239 125.058 122.820 -0.001 0.000 2.340 135 A HA 0.732 5.048 4.320 -0.005 0.000 0.297 135 A C 1.136 178.643 177.584 -0.128 0.000 1.195 135 A CA -0.630 51.315 52.037 -0.155 0.000 0.769 135 A CB 0.712 19.550 19.000 -0.270 0.000 1.163 135 A HN 0.890 nan 8.150 nan 0.000 0.472 136 A N 2.146 124.900 122.820 -0.111 0.000 1.969 136 A HA 0.217 4.534 4.320 -0.005 0.000 0.218 136 A C 0.875 178.430 177.584 -0.048 0.000 1.169 136 A CA 1.961 53.972 52.037 -0.042 0.000 0.635 136 A CB -0.338 18.668 19.000 0.009 0.000 0.810 136 A HN 0.891 nan 8.150 nan 0.000 0.445 137 D N -4.051 116.292 120.400 -0.095 0.000 2.781 137 D HA 0.369 5.006 4.640 -0.005 0.000 0.295 137 D C 0.677 176.888 176.300 -0.149 0.000 1.143 137 D CA -0.678 53.286 54.000 -0.060 0.000 1.076 137 D CB -0.135 40.698 40.800 0.055 0.000 1.444 137 D HN -0.142 nan 8.370 nan 0.000 0.567 138 M N 0.097 119.617 119.600 -0.133 0.000 2.132 138 M HA 0.084 4.561 4.480 -0.005 0.000 0.263 138 M C 2.110 178.200 176.300 -0.350 0.000 1.065 138 M CA 1.727 56.902 55.300 -0.208 0.000 1.122 138 M CB -1.733 30.772 32.600 -0.158 0.000 1.365 138 M HN 0.668 nan 8.290 nan 0.000 0.411 139 A N 0.716 123.308 122.820 -0.381 0.000 1.873 139 A HA -0.113 4.204 4.320 -0.005 0.000 0.218 139 A C 2.454 179.710 177.584 -0.547 0.000 1.193 139 A CA 2.718 54.404 52.037 -0.586 0.000 0.629 139 A CB -1.154 17.490 19.000 -0.594 0.000 0.826 139 A HN 0.493 nan 8.150 nan 0.000 0.447 140 A N -1.642 120.862 122.820 -0.526 0.000 2.019 140 A HA -0.152 4.165 4.320 -0.005 0.000 0.219 140 A C 2.075 179.264 177.584 -0.658 0.000 1.164 140 A CA 1.546 53.081 52.037 -0.836 0.000 0.644 140 A CB -0.426 17.954 19.000 -1.033 0.000 0.805 140 A HN 0.552 nan 8.150 nan 0.000 0.449 141 Q N -0.468 119.003 119.800 -0.549 0.000 2.124 141 Q HA -0.130 4.207 4.340 -0.005 0.000 0.202 141 Q C 2.142 177.638 176.000 -0.840 0.000 0.977 141 Q CA 2.000 57.424 55.803 -0.631 0.000 0.850 141 Q CB -0.822 27.643 28.738 -0.455 0.000 0.901 141 Q HN 0.679 nan 8.270 nan 0.000 0.429 142 T N 0.686 114.847 114.554 -0.655 0.000 2.708 142 T HA -0.110 4.237 4.350 -0.005 0.000 0.266 142 T C 1.927 176.321 174.700 -0.510 0.000 1.037 142 T CA 1.799 63.571 62.100 -0.547 0.000 1.146 142 T CB -0.336 68.109 68.868 -0.706 0.000 0.865 142 T HN 0.322 nan 8.240 nan 0.000 0.435 143 T N 1.656 115.859 114.554 -0.584 0.000 2.684 143 T HA -0.115 4.232 4.350 -0.005 0.000 0.267 143 T C 1.962 176.081 174.700 -0.968 0.000 1.036 143 T CA 1.383 63.044 62.100 -0.732 0.000 1.148 143 T CB -0.222 68.165 68.868 -0.801 0.000 0.863 143 T HN 0.407 nan 8.240 nan 0.000 0.436 144 K N 0.169 120.057 120.400 -0.853 0.000 2.063 144 K HA -0.197 4.120 4.320 -0.005 0.000 0.208 144 K C 2.059 178.484 176.600 -0.291 0.000 1.048 144 K CA 1.706 57.603 56.287 -0.649 0.000 0.928 144 K CB -0.205 32.005 32.500 -0.484 0.000 0.713 144 K HN 0.608 nan 8.250 nan 0.000 0.442 145 H N -0.359 118.571 119.070 -0.233 0.000 2.389 145 H HA -0.030 4.522 4.556 -0.006 0.000 0.299 145 H C 2.018 177.290 175.328 -0.094 0.000 1.081 145 H CA 1.124 57.094 56.048 -0.129 0.000 1.345 145 H CB 0.225 29.909 29.762 -0.129 0.000 1.393 145 H HN 0.167 nan 8.280 nan 0.000 0.520 146 K N 0.163 120.546 120.400 -0.029 0.000 2.026 146 K HA -0.176 4.141 4.320 -0.005 0.000 0.208 146 K C 1.737 178.429 176.600 0.153 0.000 1.048 146 K CA 1.273 57.572 56.287 0.020 0.000 0.929 146 K CB -0.037 32.439 32.500 -0.040 0.000 0.713 146 K HN 0.332 nan 8.250 nan 0.000 0.439 147 W N 1.743 122.964 121.300 -0.133 0.000 2.388 147 W HA -0.062 4.593 4.660 -0.009 0.000 0.294 147 W C 1.786 178.287 176.519 -0.031 0.000 1.212 147 W CA 0.578 57.844 57.345 -0.132 0.000 1.271 147 W CB -0.725 28.520 29.460 -0.359 0.000 1.126 147 W HN 0.213 nan 8.180 nan 0.000 0.535 148 E N -0.028 120.294 120.200 0.203 0.000 2.077 148 E HA -0.136 4.211 4.350 -0.005 0.000 0.193 148 E C 2.295 178.832 176.600 -0.106 0.000 0.989 148 E CA 1.438 57.898 56.400 0.099 0.000 0.800 148 E CB -0.433 29.338 29.700 0.117 0.000 0.746 148 E HN 0.115 nan 8.360 nan 0.000 0.452 149 A N 1.012 123.812 122.820 -0.033 0.000 2.067 149 A HA 0.007 4.324 4.320 -0.005 0.000 0.219 149 A C 2.097 179.669 177.584 -0.020 0.000 1.158 149 A CA 1.414 53.417 52.037 -0.056 0.000 0.661 149 A CB -0.152 18.854 19.000 0.010 0.000 0.801 149 A HN 0.241 nan 8.150 nan 0.000 0.452 150 A N -1.650 121.192 122.820 0.037 0.000 2.423 150 A HA 0.335 4.652 4.320 -0.005 0.000 0.246 150 A C 0.426 178.126 177.584 0.193 0.000 1.278 150 A CA 0.016 52.132 52.037 0.132 0.000 0.903 150 A CB -0.588 18.470 19.000 0.098 0.000 0.997 150 A HN 0.579 nan 8.150 nan 0.000 0.510 151 H N -1.084 118.043 119.070 0.094 0.000 2.626 151 H HA -0.151 4.401 4.556 -0.006 0.000 0.317 151 H C 1.209 176.578 175.328 0.069 0.000 1.140 151 H CA 0.494 56.595 56.048 0.088 0.000 1.134 151 H CB -1.913 27.876 29.762 0.044 0.000 1.486 151 H HN 0.314 nan 8.280 nan 0.000 0.417 152 V N 0.129 120.135 119.914 0.153 0.000 2.343 152 V HA -0.306 3.811 4.120 -0.005 0.000 0.247 152 V C 2.688 178.843 176.094 0.101 0.000 1.051 152 V CA 2.171 64.496 62.300 0.042 0.000 1.036 152 V CB -0.677 31.042 31.823 -0.172 0.000 0.654 152 V HN 0.731 nan 8.190 nan 0.000 0.451 153 A N -0.452 122.521 122.820 0.256 0.000 1.908 153 A HA -0.300 4.017 4.320 -0.005 0.000 0.218 153 A C 2.304 179.868 177.584 -0.032 0.000 1.181 153 A CA 2.137 54.184 52.037 0.016 0.000 0.627 153 A CB -0.543 18.342 19.000 -0.193 0.000 0.818 153 A HN 0.632 nan 8.150 nan 0.000 0.445 154 E N -0.412 119.805 120.200 0.030 0.000 2.077 154 E HA -0.240 4.107 4.350 -0.005 0.000 0.193 154 E C 2.192 178.786 176.600 -0.010 0.000 0.989 154 E CA 1.339 57.746 56.400 0.012 0.000 0.800 154 E CB -0.142 29.593 29.700 0.059 0.000 0.746 154 E HN 0.781 nan 8.360 nan 0.000 0.452 155 Q N 0.312 120.110 119.800 -0.003 0.000 2.119 155 Q HA -0.116 4.221 4.340 -0.005 0.000 0.201 155 Q C 2.448 178.422 176.000 -0.044 0.000 0.972 155 Q CA 0.860 56.646 55.803 -0.029 0.000 0.847 155 Q CB -0.092 28.620 28.738 -0.044 0.000 0.903 155 Q HN 0.370 nan 8.270 nan 0.000 0.433 156 L N 0.823 121.998 121.223 -0.079 0.000 2.083 156 L HA -0.221 4.116 4.340 -0.005 0.000 0.209 156 L C 2.687 179.550 176.870 -0.012 0.000 1.083 156 L CA 1.257 56.043 54.840 -0.090 0.000 0.752 156 L CB -0.236 41.718 42.059 -0.174 0.000 0.899 156 L HN 0.231 nan 8.230 nan 0.000 0.433 157 R N -0.227 120.241 120.500 -0.054 0.000 2.091 157 R HA -0.210 4.127 4.340 -0.005 0.000 0.238 157 R C 2.210 178.454 176.300 -0.092 0.000 1.136 157 R CA 1.546 57.594 56.100 -0.087 0.000 0.959 157 R CB -0.254 29.985 30.300 -0.102 0.000 0.856 157 R HN 0.450 nan 8.270 nan 0.000 0.437 158 A N -0.085 122.708 122.820 -0.045 0.000 1.933 158 A HA -0.228 4.089 4.320 -0.005 0.000 0.218 158 A C 1.979 179.566 177.584 0.005 0.000 1.175 158 A CA 1.425 53.443 52.037 -0.032 0.000 0.628 158 A CB -0.779 18.218 19.000 -0.006 0.000 0.814 158 A HN 0.641 nan 8.150 nan 0.000 0.444 159 Y N 0.324 120.586 120.300 -0.063 0.000 2.153 159 Y HA -0.067 4.481 4.550 -0.003 0.000 0.289 159 Y C 1.963 177.872 175.900 0.015 0.000 1.127 159 Y CA 1.693 59.781 58.100 -0.020 0.000 1.131 159 Y CB -0.348 38.078 38.460 -0.056 0.000 0.995 159 Y HN 0.185 nan 8.280 nan 0.000 0.505 160 L N 0.162 121.382 121.223 -0.004 0.000 2.012 160 L HA -0.218 4.119 4.340 -0.005 0.000 0.210 160 L C 2.102 178.850 176.870 -0.204 0.000 1.073 160 L CA 2.016 56.838 54.840 -0.031 0.000 0.748 160 L CB -0.530 41.601 42.059 0.121 0.000 0.891 160 L HN 0.311 nan 8.230 nan 0.000 0.431 161 E N -0.807 119.143 120.200 -0.417 0.000 2.442 161 E HA 0.004 4.351 4.350 -0.005 0.000 0.195 161 E C 1.648 178.084 176.600 -0.272 0.000 1.030 161 E CA 0.476 56.500 56.400 -0.626 0.000 0.869 161 E CB 0.264 29.532 29.700 -0.719 0.000 0.857 161 E HN 0.546 nan 8.360 nan 0.000 0.505 162 G N 0.598 109.290 108.800 -0.180 0.000 2.478 162 G HA2 -0.081 3.876 3.960 -0.005 0.000 0.211 162 G HA3 -0.081 3.876 3.960 -0.005 0.000 0.211 162 G C 1.419 176.283 174.900 -0.060 0.000 1.726 162 G CA 0.324 45.369 45.100 -0.092 0.000 0.725 162 G HN 0.030 nan 8.290 nan 0.000 0.654 163 T N 0.740 115.262 114.554 -0.054 0.000 2.635 163 T HA -0.269 4.078 4.350 -0.005 0.000 0.267 163 T C 2.311 177.011 174.700 -0.001 0.000 1.040 163 T CA 1.709 63.840 62.100 0.052 0.000 1.156 163 T CB -0.785 68.120 68.868 0.061 0.000 0.863 163 T HN 0.370 nan 8.240 nan 0.000 0.430 164 c N 1.153 119.518 118.600 -0.393 0.000 2.413 164 c HA -0.081 4.486 4.570 -0.005 0.000 0.276 164 c C 2.805 176.910 174.090 0.024 0.000 1.236 164 c CA 0.822 57.023 56.329 -0.214 0.000 1.735 164 c CB -1.291 41.032 42.510 -0.312 0.000 2.031 164 c HN 0.406 nan 8.230 nan 0.000 0.474 165 V N 0.703 120.624 119.914 0.012 0.000 2.295 165 V HA -0.206 3.911 4.120 -0.005 0.000 0.246 165 V C 2.467 178.544 176.094 -0.027 0.000 1.049 165 V CA 2.459 64.784 62.300 0.041 0.000 1.024 165 V CB -0.834 31.042 31.823 0.089 0.000 0.648 165 V HN 0.601 nan 8.190 nan 0.000 0.447 166 E N -1.211 118.967 120.200 -0.037 0.000 2.077 166 E HA -0.261 4.086 4.350 -0.005 0.000 0.193 166 E C 2.050 178.475 176.600 -0.293 0.000 0.989 166 E CA 1.829 58.144 56.400 -0.142 0.000 0.800 166 E CB -0.214 29.401 29.700 -0.140 0.000 0.746 166 E HN 0.723 nan 8.360 nan 0.000 0.452 167 W N 0.605 121.757 121.300 -0.246 0.000 2.418 167 W HA -0.075 4.583 4.660 -0.002 0.000 0.292 167 W C 2.145 178.227 176.519 -0.727 0.000 1.213 167 W CA 0.174 57.215 57.345 -0.506 0.000 1.283 167 W CB -0.448 28.796 29.460 -0.361 0.000 1.119 167 W HN 0.127 nan 8.180 nan 0.000 0.542 168 L N 1.251 122.374 121.223 -0.167 0.000 2.042 168 L HA -0.169 4.168 4.340 -0.005 0.000 0.210 168 L C 2.254 178.888 176.870 -0.393 0.000 1.076 168 L CA 1.932 56.673 54.840 -0.166 0.000 0.749 168 L CB -0.827 41.191 42.059 -0.070 0.000 0.893 168 L HN -0.056 nan 8.230 nan 0.000 0.432 169 R N -0.804 119.446 120.500 -0.416 0.000 2.081 169 R HA -0.162 4.175 4.340 -0.005 0.000 0.235 169 R C 2.460 178.513 176.300 -0.411 0.000 1.131 169 R CA 1.520 57.309 56.100 -0.518 0.000 0.960 169 R CB -0.521 29.652 30.300 -0.212 0.000 0.856 169 R HN 0.403 nan 8.270 nan 0.000 0.436 170 R N 0.266 120.520 120.500 -0.410 0.000 2.096 170 R HA -0.209 4.128 4.340 -0.005 0.000 0.240 170 R C 1.853 178.006 176.300 -0.246 0.000 1.139 170 R CA 1.790 57.663 56.100 -0.378 0.000 0.952 170 R CB -0.259 29.673 30.300 -0.614 0.000 0.854 170 R HN 0.207 nan 8.270 nan 0.000 0.436 171 Y N 0.896 121.043 120.300 -0.254 0.000 2.145 171 Y HA -0.147 4.399 4.550 -0.006 0.000 0.286 171 Y C 2.286 177.805 175.900 -0.635 0.000 1.145 171 Y CA 0.887 58.757 58.100 -0.384 0.000 1.148 171 Y CB -0.806 37.402 38.460 -0.420 0.000 0.981 171 Y HN 0.042 nan 8.280 nan 0.000 0.507 172 L N -0.198 120.729 121.223 -0.494 0.000 2.079 172 L HA -0.245 4.092 4.340 -0.005 0.000 0.210 172 L C 2.263 178.945 176.870 -0.313 0.000 1.081 172 L CA 1.619 56.105 54.840 -0.589 0.000 0.752 172 L CB -0.502 40.958 42.059 -0.999 0.000 0.896 172 L HN 0.293 nan 8.230 nan 0.000 0.433 173 E N -0.211 119.880 120.200 -0.181 0.000 2.046 173 E HA -0.153 4.194 4.350 -0.005 0.000 0.190 173 E C 1.938 178.504 176.600 -0.057 0.000 0.982 173 E CA 0.957 57.349 56.400 -0.013 0.000 0.800 173 E CB -0.063 29.660 29.700 0.038 0.000 0.756 173 E HN 0.455 nan 8.360 nan 0.000 0.449 174 N N 0.283 118.940 118.700 -0.071 0.000 2.223 174 N HA -0.087 4.650 4.740 -0.005 0.000 0.185 174 N C 1.434 176.933 175.510 -0.018 0.000 1.016 174 N CA 1.265 54.320 53.050 0.009 0.000 0.863 174 N CB -0.239 38.321 38.487 0.121 0.000 0.983 174 N HN 0.152 nan 8.380 nan 0.000 0.429 175 G N 0.167 108.788 108.800 -0.298 0.000 3.707 175 G HA2 0.021 3.978 3.960 -0.005 0.000 0.286 175 G HA3 0.021 3.978 3.960 -0.005 0.000 0.286 175 G C 1.162 175.867 174.900 -0.326 0.000 1.112 175 G CA -0.364 44.452 45.100 -0.473 0.000 0.861 175 G HN 0.180 nan 8.290 nan 0.000 0.534 176 K N 0.894 121.195 120.400 -0.166 0.000 2.052 176 K HA -0.235 4.082 4.320 -0.005 0.000 0.215 176 K C 2.006 178.583 176.600 -0.038 0.000 1.053 176 K CA 1.952 58.195 56.287 -0.074 0.000 0.934 176 K CB -0.116 32.383 32.500 -0.003 0.000 0.717 176 K HN 0.423 nan 8.250 nan 0.000 0.450 177 E N -0.750 119.441 120.200 -0.016 0.000 2.130 177 E HA -0.190 4.156 4.350 -0.005 0.000 0.196 177 E C 1.911 178.509 176.600 -0.004 0.000 0.998 177 E CA 1.849 58.254 56.400 0.008 0.000 0.806 177 E CB -0.021 29.694 29.700 0.026 0.000 0.738 177 E HN 0.410 nan 8.360 nan 0.000 0.459 178 T N 0.396 114.931 114.554 -0.033 0.000 2.925 178 T HA 0.077 4.424 4.350 -0.005 0.000 0.245 178 T C 1.873 176.518 174.700 -0.092 0.000 1.025 178 T CA 0.305 62.372 62.100 -0.056 0.000 1.149 178 T CB 0.062 68.951 68.868 0.034 0.000 0.866 178 T HN 0.022 nan 8.240 nan 0.000 0.437 179 L N 0.720 121.866 121.223 -0.128 0.000 2.179 179 L HA 0.111 4.448 4.340 -0.005 0.000 0.208 179 L C 1.576 178.509 176.870 0.105 0.000 1.096 179 L CA 1.055 55.860 54.840 -0.058 0.000 0.779 179 L CB -0.271 41.591 42.059 -0.329 0.000 0.922 179 L HN 0.219 nan 8.230 nan 0.000 0.443 180 Q N 0.980 120.823 119.800 0.072 0.000 2.375 180 Q HA 0.156 4.493 4.340 -0.005 0.000 0.316 180 Q C -0.164 175.947 176.000 0.186 0.000 0.927 180 Q CA -0.209 55.702 55.803 0.181 0.000 1.029 180 Q CB 0.381 29.212 28.738 0.155 0.000 1.202 180 Q HN 0.409 nan 8.270 nan 0.000 0.431 181 R N -1.475 119.156 120.500 0.219 0.000 2.902 181 R HA 0.667 5.004 4.340 -0.005 0.000 0.258 181 R C -0.864 175.622 176.300 0.310 0.000 1.071 181 R CA -0.593 55.629 56.100 0.204 0.000 1.024 181 R CB 1.591 31.966 30.300 0.126 0.000 1.184 181 R HN -0.223 nan 8.270 nan 0.000 0.492 182 T N 1.194 115.904 114.554 0.261 0.000 2.906 182 T HA 0.237 4.584 4.350 -0.005 0.000 0.302 182 T C -1.634 173.240 174.700 0.289 0.000 1.002 182 T CA -0.673 61.610 62.100 0.304 0.000 0.988 182 T CB 1.005 70.004 68.868 0.218 0.000 0.972 182 T HN 0.474 nan 8.240 nan 0.000 0.447 183 D N 2.918 123.539 120.400 0.369 0.000 2.329 183 D HA 0.515 5.152 4.640 -0.005 0.000 0.232 183 D C 0.095 176.525 176.300 0.216 0.000 1.088 183 D CA -0.266 53.895 54.000 0.269 0.000 0.835 183 D CB 1.621 42.580 40.800 0.266 0.000 1.078 183 D HN 0.629 nan 8.370 nan 0.000 0.495 184 A N 4.230 127.132 122.820 0.138 0.000 2.407 184 A HA 0.447 4.764 4.320 -0.005 0.000 0.248 184 A C -2.113 175.465 177.584 -0.010 0.000 1.082 184 A CA -0.987 51.070 52.037 0.033 0.000 0.785 184 A CB 0.024 19.072 19.000 0.080 0.000 1.020 184 A HN 0.326 nan 8.150 nan 0.000 0.489 185 P HA 0.173 nan 4.420 nan 0.000 0.271 185 P C -0.925 176.423 177.300 0.080 0.000 1.216 185 P CA -0.021 63.094 63.100 0.024 0.000 0.776 185 P CB 0.600 32.203 31.700 -0.162 0.000 0.881 186 K N 1.655 122.146 120.400 0.151 0.000 2.227 186 K HA 0.408 4.725 4.320 -0.005 0.000 0.280 186 K C 0.545 177.265 176.600 0.200 0.000 1.041 186 K CA -0.320 56.050 56.287 0.139 0.000 0.905 186 K CB 0.822 33.395 32.500 0.122 0.000 1.068 186 K HN 0.512 nan 8.250 nan 0.000 0.470 187 T N -0.120 114.543 114.554 0.181 0.000 2.924 187 T HA 0.535 4.882 4.350 -0.005 0.000 0.291 187 T C -0.530 174.352 174.700 0.303 0.000 1.045 187 T CA -0.890 61.343 62.100 0.222 0.000 1.015 187 T CB 1.637 70.569 68.868 0.108 0.000 1.103 187 T HN 0.833 nan 8.240 nan 0.000 0.496 188 H N 0.433 119.619 119.070 0.193 0.000 2.917 188 H HA 0.545 5.098 4.556 -0.005 0.000 0.299 188 H C -2.056 173.452 175.328 0.300 0.000 1.418 188 H CA -1.189 54.970 56.048 0.184 0.000 1.138 188 H CB 1.503 31.337 29.762 0.121 0.000 1.830 188 H HN 0.812 nan 8.280 nan 0.000 0.514 189 M N 2.145 121.915 119.600 0.284 0.000 2.395 189 M HA 0.388 4.864 4.480 -0.005 0.000 0.307 189 M C -0.896 175.688 176.300 0.473 0.000 1.091 189 M CA -0.502 55.003 55.300 0.341 0.000 0.919 189 M CB 2.146 35.033 32.600 0.478 0.000 1.662 189 M HN 0.896 nan 8.290 nan 0.000 0.440 190 T N -0.301 114.439 114.554 0.310 0.000 2.940 190 T HA 0.520 4.866 4.350 -0.005 0.000 0.288 190 T C -0.980 173.564 174.700 -0.260 0.000 1.033 190 T CA -0.639 61.544 62.100 0.139 0.000 1.033 190 T CB 1.539 70.467 68.868 0.100 0.000 1.079 190 T HN 0.768 nan 8.240 nan 0.000 0.496 191 H N 1.210 119.837 119.070 -0.737 0.000 2.667 191 H HA 0.361 4.914 4.556 -0.005 0.000 0.353 191 H C -1.442 173.382 175.328 -0.840 0.000 1.072 191 H CA -0.558 54.906 56.048 -0.973 0.000 1.214 191 H CB 1.366 30.116 29.762 -1.688 0.000 1.600 191 H HN 0.768 nan 8.280 nan 0.000 0.527 192 H N 2.768 121.413 119.070 -0.709 0.000 2.782 192 H HA 0.331 4.884 4.556 -0.005 0.000 0.347 192 H C -0.498 174.507 175.328 -0.540 0.000 1.038 192 H CA -0.505 55.279 56.048 -0.440 0.000 1.255 192 H CB 1.796 31.395 29.762 -0.273 0.000 1.623 192 H HN 0.718 nan 8.280 nan 0.000 0.525 193 A N 2.780 125.474 122.820 -0.210 0.000 2.451 193 A HA 0.284 4.601 4.320 -0.005 0.000 0.266 193 A C 1.432 178.931 177.584 -0.141 0.000 1.119 193 A CA -0.111 51.823 52.037 -0.172 0.000 0.786 193 A CB -0.027 18.948 19.000 -0.042 0.000 1.061 193 A HN 0.600 nan 8.150 nan 0.000 0.503 194 V N 1.156 120.960 119.914 -0.183 0.000 2.825 194 V HA 0.201 4.318 4.120 -0.005 0.000 0.246 194 V C 0.841 176.846 176.094 -0.149 0.000 1.068 194 V CA 1.459 63.661 62.300 -0.163 0.000 1.088 194 V CB -1.176 30.534 31.823 -0.188 0.000 0.733 194 V HN 1.121 nan 8.190 nan 0.000 0.468 195 S N 0.536 116.126 115.700 -0.183 0.000 2.819 195 S HA 0.349 4.815 4.470 -0.005 0.000 0.299 195 S C 0.371 174.914 174.600 -0.094 0.000 1.192 195 S CA 0.186 58.290 58.200 -0.161 0.000 0.847 195 S CB 1.257 64.259 63.200 -0.330 0.000 1.224 195 S HN 0.428 nan 8.310 nan 0.000 0.537 196 D N 0.092 120.510 120.400 0.029 0.000 2.363 196 D HA -0.104 4.533 4.640 -0.005 0.000 0.220 196 D C 1.035 177.420 176.300 0.141 0.000 0.994 196 D CA 1.201 55.258 54.000 0.096 0.000 0.890 196 D CB -0.554 40.322 40.800 0.128 0.000 0.906 196 D HN 0.831 nan 8.370 nan 0.000 0.530 197 H N -1.886 117.171 119.070 -0.022 0.000 3.398 197 H HA 0.457 5.010 4.556 -0.005 0.000 0.260 197 H C -0.381 174.924 175.328 -0.038 0.000 1.189 197 H CA -0.413 55.623 56.048 -0.021 0.000 1.145 197 H CB 0.431 30.184 29.762 -0.016 0.000 1.599 197 H HN 0.063 nan 8.280 nan 0.000 0.615 198 E N 0.690 120.705 120.200 -0.309 0.000 2.383 198 E HA 0.744 5.090 4.350 -0.005 0.000 0.275 198 E C -1.306 175.141 176.600 -0.256 0.000 0.918 198 E CA -1.085 55.153 56.400 -0.270 0.000 0.764 198 E CB 3.024 32.519 29.700 -0.342 0.000 1.252 198 E HN 0.342 nan 8.360 nan 0.000 0.449 199 A N 1.133 123.782 122.820 -0.285 0.000 2.498 199 A HA 0.693 5.010 4.320 -0.005 0.000 0.298 199 A C -0.850 176.456 177.584 -0.464 0.000 1.075 199 A CA -0.595 51.199 52.037 -0.405 0.000 0.714 199 A CB 2.032 20.756 19.000 -0.460 0.000 1.299 199 A HN 0.401 nan 8.150 nan 0.000 0.407 200 T N 1.997 116.246 114.554 -0.508 0.000 2.767 200 T HA 0.543 4.890 4.350 -0.005 0.000 0.284 200 T C -0.549 173.844 174.700 -0.511 0.000 0.973 200 T CA 0.032 61.873 62.100 -0.431 0.000 0.996 200 T CB 0.054 68.761 68.868 -0.268 0.000 0.927 200 T HN 0.407 nan 8.240 nan 0.000 0.456 201 L N 3.976 124.904 121.223 -0.491 0.000 2.287 201 L HA 0.586 4.923 4.340 -0.005 0.000 0.287 201 L C 0.343 177.148 176.870 -0.109 0.000 1.022 201 L CA -0.731 53.894 54.840 -0.359 0.000 0.814 201 L CB 1.461 43.269 42.059 -0.417 0.000 1.217 201 L HN 0.356 nan 8.230 nan 0.000 0.420 202 R N 2.728 123.239 120.500 0.019 0.000 2.437 202 R HA 0.425 4.761 4.340 -0.005 0.000 0.310 202 R C -1.293 175.090 176.300 0.139 0.000 0.955 202 R CA -0.450 55.677 56.100 0.045 0.000 0.851 202 R CB 1.721 31.844 30.300 -0.295 0.000 1.161 202 R HN 0.683 nan 8.270 nan 0.000 0.446 203 c N 6.356 125.068 118.600 0.187 0.000 2.273 203 c HA 0.535 5.102 4.570 -0.005 0.000 0.328 203 c C -0.909 173.156 174.090 -0.042 0.000 1.275 203 c CA -0.639 55.709 56.329 0.030 0.000 1.704 203 c CB -0.536 41.839 42.510 -0.225 0.000 2.326 203 c HN 0.885 nan 8.230 nan 0.000 0.517 204 W N 4.274 125.537 121.300 -0.062 0.000 2.551 204 W HA 0.622 5.278 4.660 -0.005 0.000 0.330 204 W C -0.046 176.513 176.519 0.067 0.000 1.063 204 W CA -0.425 56.921 57.345 0.003 0.000 1.222 204 W CB 1.609 30.917 29.460 -0.254 0.000 1.349 204 W HN 0.908 nan 8.180 nan 0.000 0.536 205 A N 4.639 127.735 122.820 0.460 0.000 2.332 205 A HA 0.848 5.165 4.320 -0.005 0.000 0.300 205 A C -1.395 176.576 177.584 0.644 0.000 1.153 205 A CA -0.549 51.717 52.037 0.382 0.000 0.764 205 A CB 0.571 19.627 19.000 0.093 0.000 1.174 205 A HN 0.682 nan 8.150 nan 0.000 0.467 206 L N 1.313 122.851 121.223 0.526 0.000 2.333 206 L HA 0.642 4.979 4.340 -0.005 0.000 0.263 206 L C 1.030 178.096 176.870 0.326 0.000 1.014 206 L CA -0.680 54.407 54.840 0.411 0.000 0.820 206 L CB 2.000 44.221 42.059 0.269 0.000 1.352 206 L HN 0.991 nan 8.230 nan 0.000 0.421 207 S N 1.214 116.996 115.700 0.137 0.000 3.698 207 S HA -0.211 4.256 4.470 -0.005 0.000 0.338 207 S C -0.294 174.395 174.600 0.149 0.000 1.089 207 S CA 0.848 59.095 58.200 0.079 0.000 0.991 207 S CB -1.333 61.919 63.200 0.087 0.000 0.909 207 S HN 0.506 nan 8.310 nan 0.000 0.485 208 F N -0.496 119.536 119.950 0.136 0.000 2.483 208 F HA 0.851 5.375 4.527 -0.005 0.000 0.329 208 F C -0.535 175.485 175.800 0.367 0.000 1.064 208 F CA -1.401 56.654 58.000 0.092 0.000 0.986 208 F CB 0.610 39.482 39.000 -0.213 0.000 1.218 208 F HN 0.151 nan 8.300 nan 0.000 0.484 209 Y N 1.742 122.332 120.300 0.484 0.000 2.480 209 Y HA 0.501 5.047 4.550 -0.006 0.000 0.329 209 Y C -2.995 173.222 175.900 0.528 0.000 1.127 209 Y CA -2.270 56.127 58.100 0.495 0.000 1.037 209 Y CB 2.359 41.022 38.460 0.339 0.000 1.320 209 Y HN 0.455 nan 8.280 nan 0.000 0.446 210 P HA 0.321 nan 4.420 nan 0.000 0.289 210 P C -0.103 177.104 177.300 -0.156 0.000 1.299 210 P CA 0.372 62.979 63.100 -0.822 0.000 0.766 210 P CB 0.774 32.026 31.700 -0.746 0.000 1.226 211 A N -1.246 121.261 122.820 -0.522 0.000 1.972 211 A HA -0.156 4.161 4.320 -0.005 0.000 0.219 211 A C 1.095 178.653 177.584 -0.044 0.000 1.169 211 A CA 1.067 52.788 52.037 -0.526 0.000 0.635 211 A CB -1.228 17.095 19.000 -1.128 0.000 0.810 211 A HN 0.618 nan 8.150 nan 0.000 0.446 212 E N -0.209 119.909 120.200 -0.138 0.000 2.465 212 E HA 0.337 4.684 4.350 -0.005 0.000 0.260 212 E C -0.818 175.743 176.600 -0.066 0.000 0.980 212 E CA 0.255 56.588 56.400 -0.112 0.000 0.927 212 E CB 0.177 29.778 29.700 -0.164 0.000 0.934 212 E HN 0.475 nan 8.360 nan 0.000 0.459 213 I N 2.237 122.764 120.570 -0.072 0.000 2.897 213 I HA 0.184 4.350 4.170 -0.005 0.000 0.299 213 I C -1.525 174.530 176.117 -0.103 0.000 1.527 213 I CA -0.377 60.860 61.300 -0.104 0.000 0.979 213 I CB 2.505 40.336 38.000 -0.282 0.000 1.360 213 I HN 0.387 nan 8.210 nan 0.000 0.495 214 T N 6.401 120.894 114.554 -0.101 0.000 2.841 214 T HA 0.581 4.928 4.350 -0.005 0.000 0.285 214 T C -0.878 173.769 174.700 -0.088 0.000 0.991 214 T CA -0.398 61.653 62.100 -0.082 0.000 0.966 214 T CB 1.231 70.061 68.868 -0.064 0.000 0.962 214 T HN 0.280 nan 8.240 nan 0.000 0.438 215 L N 4.127 125.299 121.223 -0.085 0.000 2.325 215 L HA 0.674 5.011 4.340 -0.005 0.000 0.281 215 L C 0.152 176.977 176.870 -0.075 0.000 1.004 215 L CA -0.794 53.983 54.840 -0.104 0.000 0.823 215 L CB 1.717 43.710 42.059 -0.110 0.000 1.236 215 L HN 0.745 nan 8.230 nan 0.000 0.415 216 T N -2.062 112.442 114.554 -0.083 0.000 2.916 216 T HA 0.498 4.845 4.350 -0.005 0.000 0.298 216 T C -1.192 173.512 174.700 0.008 0.000 1.031 216 T CA -0.695 61.401 62.100 -0.006 0.000 0.993 216 T CB 1.330 70.195 68.868 -0.004 0.000 1.045 216 T HN 0.363 nan 8.240 nan 0.000 0.454 217 W N 1.414 122.787 121.300 0.123 0.000 2.469 217 W HA 0.565 5.222 4.660 -0.005 0.000 0.320 217 W C 0.287 176.902 176.519 0.161 0.000 1.086 217 W CA -0.530 56.921 57.345 0.178 0.000 1.211 217 W CB 1.690 31.244 29.460 0.158 0.000 1.298 217 W HN 0.613 nan 8.180 nan 0.000 0.525 218 Q N 2.633 122.749 119.800 0.527 0.000 2.377 218 Q HA 0.493 4.830 4.340 -0.005 0.000 0.271 218 Q C -0.800 175.335 176.000 0.226 0.000 1.077 218 Q CA -1.287 54.689 55.803 0.289 0.000 0.820 218 Q CB 3.009 31.862 28.738 0.192 0.000 1.347 218 Q HN 0.380 nan 8.270 nan 0.000 0.444 219 R N 1.890 122.386 120.500 -0.007 0.000 2.409 219 R HA 0.163 4.500 4.340 -0.005 0.000 0.313 219 R C -1.100 175.105 176.300 -0.158 0.000 0.953 219 R CA -0.181 55.730 56.100 -0.316 0.000 0.849 219 R CB 0.656 30.622 30.300 -0.556 0.000 1.171 219 R HN 0.653 nan 8.270 nan 0.000 0.458 220 D N 3.671 123.999 120.400 -0.119 0.000 2.708 220 D HA -0.183 4.454 4.640 -0.005 0.000 0.236 220 D C 0.758 177.052 176.300 -0.011 0.000 1.146 220 D CA 1.892 55.863 54.000 -0.049 0.000 0.662 220 D CB -1.097 39.666 40.800 -0.063 0.000 1.059 220 D HN 1.082 nan 8.370 nan 0.000 0.428 221 G N -0.907 107.908 108.800 0.024 0.000 2.189 221 G HA2 -0.351 3.606 3.960 -0.005 0.000 0.267 221 G HA3 -0.351 3.606 3.960 -0.005 0.000 0.267 221 G C 0.040 174.934 174.900 -0.009 0.000 0.975 221 G CA 0.578 45.693 45.100 0.024 0.000 0.644 221 G HN 0.455 nan 8.290 nan 0.000 0.537 222 E N 1.252 121.446 120.200 -0.010 0.000 2.175 222 E HA 0.264 4.611 4.350 -0.005 0.000 0.278 222 E C -0.501 176.104 176.600 0.007 0.000 0.969 222 E CA -0.664 55.729 56.400 -0.013 0.000 0.796 222 E CB 0.898 30.586 29.700 -0.019 0.000 1.104 222 E HN 0.282 nan 8.360 nan 0.000 0.395 223 D N 2.524 122.924 120.400 0.001 0.000 2.450 223 D HA -0.039 4.598 4.640 -0.005 0.000 0.247 223 D C 0.488 176.823 176.300 0.058 0.000 1.162 223 D CA 0.514 54.529 54.000 0.024 0.000 0.879 223 D CB 0.899 41.699 40.800 0.001 0.000 1.163 223 D HN 0.240 nan 8.370 nan 0.000 0.472 224 Q N 1.328 121.197 119.800 0.116 0.000 2.189 224 Q HA 0.039 4.376 4.340 -0.005 0.000 0.221 224 Q C 1.070 177.141 176.000 0.119 0.000 0.848 224 Q CA -0.063 55.816 55.803 0.128 0.000 1.007 224 Q CB 0.495 29.351 28.738 0.198 0.000 1.116 224 Q HN 0.485 nan 8.270 nan 0.000 0.481 225 T N 0.820 115.431 114.554 0.095 0.000 2.594 225 T HA -0.320 4.027 4.350 -0.005 0.000 0.266 225 T C 1.558 176.291 174.700 0.056 0.000 1.070 225 T CA 1.977 64.122 62.100 0.075 0.000 1.166 225 T CB -0.197 68.697 68.868 0.044 0.000 0.862 225 T HN 0.454 nan 8.240 nan 0.000 0.436 226 Q N 0.877 120.702 119.800 0.041 0.000 2.585 226 Q HA -0.191 4.146 4.340 -0.005 0.000 0.219 226 Q C 0.836 176.851 176.000 0.025 0.000 0.984 226 Q CA 1.298 57.118 55.803 0.028 0.000 0.915 226 Q CB -0.034 28.717 28.738 0.022 0.000 0.967 226 Q HN 0.411 nan 8.270 nan 0.000 0.530 227 D N -0.612 119.808 120.400 0.034 0.000 2.636 227 D HA 0.115 4.752 4.640 -0.005 0.000 0.270 227 D C -1.065 175.240 176.300 0.008 0.000 1.430 227 D CA 0.003 54.012 54.000 0.015 0.000 0.796 227 D CB 0.521 41.330 40.800 0.014 0.000 1.117 227 D HN -0.042 nan 8.370 nan 0.000 0.480 228 T N 0.618 115.197 114.554 0.042 0.000 2.795 228 T HA 0.272 4.618 4.350 -0.005 0.000 0.282 228 T C -0.304 174.433 174.700 0.062 0.000 0.980 228 T CA -0.523 61.622 62.100 0.075 0.000 1.012 228 T CB 2.173 71.142 68.868 0.168 0.000 0.936 228 T HN -0.013 nan 8.240 nan 0.000 0.457 229 E N 2.993 123.242 120.200 0.081 0.000 2.115 229 E HA 0.411 4.758 4.350 -0.005 0.000 0.282 229 E C -1.398 175.217 176.600 0.024 0.000 0.987 229 E CA -0.688 55.753 56.400 0.068 0.000 0.797 229 E CB 0.635 30.420 29.700 0.142 0.000 1.086 229 E HN 0.305 nan 8.360 nan 0.000 0.397 230 L N 6.537 127.687 121.223 -0.122 0.000 2.372 230 L HA 0.290 4.627 4.340 -0.005 0.000 0.274 230 L C -0.738 175.876 176.870 -0.427 0.000 0.988 230 L CA -0.817 53.874 54.840 -0.247 0.000 0.833 230 L CB 1.546 43.536 42.059 -0.114 0.000 1.236 230 L HN 0.379 nan 8.230 nan 0.000 0.410 231 V N 1.393 120.825 119.914 -0.803 0.000 2.953 231 V HA 0.526 4.643 4.120 -0.005 0.000 0.304 231 V C 0.307 176.169 176.094 -0.387 0.000 1.073 231 V CA -0.797 61.089 62.300 -0.689 0.000 1.064 231 V CB 1.126 32.329 31.823 -1.033 0.000 1.047 231 V HN 0.855 nan 8.190 nan 0.000 0.478 232 E N 1.930 121.982 120.200 -0.245 0.000 2.415 232 E HA 0.158 4.505 4.350 -0.005 0.000 0.263 232 E C 0.170 176.714 176.600 -0.092 0.000 0.995 232 E CA 0.244 56.562 56.400 -0.137 0.000 0.915 232 E CB 0.282 29.927 29.700 -0.092 0.000 0.951 232 E HN 0.915 nan 8.360 nan 0.000 0.449 233 T N 5.797 120.331 114.554 -0.034 0.000 2.934 233 T HA 0.077 4.424 4.350 -0.005 0.000 0.306 233 T C 0.049 174.815 174.700 0.109 0.000 1.042 233 T CA 0.284 62.426 62.100 0.070 0.000 1.145 233 T CB 0.006 68.927 68.868 0.090 0.000 0.982 233 T HN 0.486 nan 8.240 nan 0.000 0.544 234 R N 2.910 123.517 120.500 0.178 0.000 2.807 234 R HA 0.605 4.942 4.340 -0.005 0.000 0.276 234 R C -3.310 173.118 176.300 0.213 0.000 0.979 234 R CA -2.574 53.632 56.100 0.177 0.000 0.928 234 R CB 1.281 31.649 30.300 0.114 0.000 1.191 234 R HN 0.247 nan 8.270 nan 0.000 0.471 235 P HA 0.130 nan 4.420 nan 0.000 0.280 235 P C -0.184 177.023 177.300 -0.155 0.000 1.244 235 P CA -0.219 62.778 63.100 -0.170 0.000 0.784 235 P CB 1.565 33.199 31.700 -0.111 0.000 0.913 236 A N 2.957 125.626 122.820 -0.253 0.000 2.072 236 A HA 0.356 4.673 4.320 -0.005 0.000 0.216 236 A C 1.646 179.157 177.584 -0.122 0.000 1.156 236 A CA 1.269 53.225 52.037 -0.135 0.000 0.701 236 A CB -1.134 17.787 19.000 -0.132 0.000 0.816 236 A HN 0.669 nan 8.150 nan 0.000 0.458 237 G N 0.140 108.837 108.800 -0.173 0.000 2.213 237 G HA2 -0.251 3.705 3.960 -0.005 0.000 0.226 237 G HA3 -0.251 3.705 3.960 -0.005 0.000 0.226 237 G C 0.312 175.141 174.900 -0.118 0.000 0.992 237 G CA 0.703 45.730 45.100 -0.123 0.000 0.632 237 G HN 0.814 nan 8.290 nan 0.000 0.511 238 D N 0.015 120.334 120.400 -0.135 0.000 2.463 238 D HA 0.447 5.084 4.640 -0.005 0.000 0.224 238 D C 1.611 177.836 176.300 -0.125 0.000 1.174 238 D CA 0.303 54.239 54.000 -0.106 0.000 0.829 238 D CB -0.309 40.444 40.800 -0.079 0.000 0.993 238 D HN 1.569 nan 8.370 nan 0.000 0.497 239 G N 0.097 108.788 108.800 -0.181 0.000 2.176 239 G HA2 -0.250 3.707 3.960 -0.005 0.000 0.253 239 G HA3 -0.250 3.707 3.960 -0.005 0.000 0.253 239 G C 0.433 175.226 174.900 -0.178 0.000 0.979 239 G CA 0.502 45.498 45.100 -0.174 0.000 0.641 239 G HN 0.837 nan 8.290 nan 0.000 0.530 240 T N -1.810 112.588 114.554 -0.260 0.000 2.949 240 T HA 0.834 5.181 4.350 -0.005 0.000 0.287 240 T C -0.280 174.071 174.700 -0.581 0.000 1.034 240 T CA -0.907 61.086 62.100 -0.179 0.000 1.018 240 T CB 2.391 71.219 68.868 -0.067 0.000 1.135 240 T HN 0.411 nan 8.240 nan 0.000 0.532 241 F N -0.320 119.388 119.950 -0.402 0.000 2.618 241 F HA 0.671 5.194 4.527 -0.006 0.000 0.332 241 F C 0.368 175.622 175.800 -0.911 0.000 1.061 241 F CA -0.989 56.654 58.000 -0.595 0.000 0.974 241 F CB 2.302 40.953 39.000 -0.581 0.000 1.310 241 F HN 0.574 nan 8.300 nan 0.000 0.491 242 Q N 0.801 120.493 119.800 -0.180 0.000 2.421 242 Q HA 0.639 4.976 4.340 -0.005 0.000 0.280 242 Q C -1.451 174.793 176.000 0.406 0.000 1.085 242 Q CA -1.269 54.647 55.803 0.188 0.000 0.807 242 Q CB 3.778 32.685 28.738 0.282 0.000 1.405 242 Q HN 0.528 nan 8.270 nan 0.000 0.419 243 K N 1.324 122.045 120.400 0.535 0.000 2.587 243 K HA 0.463 4.780 4.320 -0.005 0.000 0.276 243 K C -2.024 174.675 176.600 0.165 0.000 0.956 243 K CA -0.608 55.831 56.287 0.254 0.000 0.857 243 K CB 1.800 34.456 32.500 0.260 0.000 1.431 243 K HN 0.743 nan 8.250 nan 0.000 0.420 244 W N 0.902 122.086 121.300 -0.194 0.000 3.083 244 W HA 0.826 5.483 4.660 -0.005 0.000 0.333 244 W C -1.912 174.469 176.519 -0.231 0.000 1.217 244 W CA -1.061 56.032 57.345 -0.421 0.000 1.170 244 W CB 1.343 30.110 29.460 -1.156 0.000 1.437 244 W HN 0.681 nan 8.180 nan 0.000 0.557 245 A N 1.342 124.326 122.820 0.272 0.000 2.422 245 A HA 0.891 5.208 4.320 -0.005 0.000 0.302 245 A C -1.401 176.593 177.584 0.684 0.000 1.041 245 A CA -0.515 51.739 52.037 0.361 0.000 0.708 245 A CB 1.393 20.515 19.000 0.204 0.000 1.257 245 A HN 1.324 nan 8.150 nan 0.000 0.414 246 A N 0.996 124.171 122.820 0.593 0.000 2.454 246 A HA 0.867 5.184 4.320 -0.005 0.000 0.302 246 A C -0.483 177.035 177.584 -0.111 0.000 1.079 246 A CA -0.205 52.005 52.037 0.288 0.000 0.731 246 A CB 1.486 20.576 19.000 0.151 0.000 1.299 246 A HN 2.186 nan 8.150 nan 0.000 0.413 247 V N -0.836 118.721 119.914 -0.594 0.000 2.876 247 V HA 0.815 4.932 4.120 -0.005 0.000 0.312 247 V C -0.599 175.157 176.094 -0.564 0.000 1.085 247 V CA -0.857 61.053 62.300 -0.650 0.000 0.945 247 V CB 1.388 32.605 31.823 -1.010 0.000 1.017 247 V HN 0.672 nan 8.190 nan 0.000 0.428 248 V N 3.875 123.549 119.914 -0.400 0.000 2.350 248 V HA 0.602 4.719 4.120 -0.005 0.000 0.276 248 V C 0.009 175.872 176.094 -0.386 0.000 1.028 248 V CA -0.186 61.903 62.300 -0.352 0.000 0.860 248 V CB 1.264 32.952 31.823 -0.224 0.000 0.990 248 V HN 0.786 nan 8.190 nan 0.000 0.453 249 V N 6.613 126.254 119.914 -0.455 0.000 2.864 249 V HA 0.497 4.614 4.120 -0.005 0.000 0.314 249 V C -2.515 173.450 176.094 -0.215 0.000 1.073 249 V CA -2.536 59.507 62.300 -0.428 0.000 0.956 249 V CB 2.288 33.629 31.823 -0.802 0.000 1.023 249 V HN 0.642 nan 8.190 nan 0.000 0.435 250 P HA 0.104 nan 4.420 nan 0.000 0.268 250 P C -0.106 177.188 177.300 -0.011 0.000 1.204 250 P CA 0.068 63.161 63.100 -0.011 0.000 0.768 250 P CB 0.312 32.046 31.700 0.056 0.000 0.842 251 S N 2.375 118.072 115.700 -0.003 0.000 2.552 251 S HA 0.331 4.798 4.470 -0.005 0.000 0.289 251 S C 1.370 176.001 174.600 0.051 0.000 1.304 251 S CA 0.444 58.656 58.200 0.020 0.000 1.063 251 S CB -0.526 62.693 63.200 0.030 0.000 0.848 251 S HN 0.972 nan 8.310 nan 0.000 0.499 252 G N 2.688 111.527 108.800 0.065 0.000 2.195 252 G HA2 -0.244 3.713 3.960 -0.005 0.000 0.246 252 G HA3 -0.244 3.713 3.960 -0.005 0.000 0.246 252 G C 0.403 175.359 174.900 0.093 0.000 0.984 252 G CA 0.404 45.548 45.100 0.075 0.000 0.633 252 G HN 0.744 nan 8.290 nan 0.000 0.525 253 Q N -0.416 119.448 119.800 0.106 0.000 2.179 253 Q HA 0.313 4.650 4.340 -0.005 0.000 0.213 253 Q C 1.642 177.785 176.000 0.239 0.000 0.833 253 Q CA 0.079 55.982 55.803 0.166 0.000 0.990 253 Q CB 0.410 29.262 28.738 0.191 0.000 1.132 253 Q HN 0.502 nan 8.270 nan 0.000 0.493 254 E N 1.393 121.688 120.200 0.160 0.000 2.070 254 E HA -0.229 4.118 4.350 -0.005 0.000 0.197 254 E C 1.357 178.148 176.600 0.319 0.000 1.004 254 E CA 1.448 57.944 56.400 0.160 0.000 0.805 254 E CB 0.059 29.837 29.700 0.131 0.000 0.744 254 E HN 0.339 nan 8.360 nan 0.000 0.451 255 Q N -0.163 119.808 119.800 0.285 0.000 2.515 255 Q HA 0.013 4.350 4.340 -0.005 0.000 0.212 255 Q C 1.547 177.685 176.000 0.231 0.000 0.970 255 Q CA 0.299 56.259 55.803 0.261 0.000 0.941 255 Q CB 0.098 28.946 28.738 0.184 0.000 0.998 255 Q HN 0.221 nan 8.270 nan 0.000 0.518 256 R N -0.524 120.125 120.500 0.249 0.000 2.275 256 R HA 0.020 4.357 4.340 -0.005 0.000 0.199 256 R C -0.138 176.186 176.300 0.040 0.000 0.989 256 R CA 0.419 56.576 56.100 0.096 0.000 1.016 256 R CB 0.304 30.594 30.300 -0.017 0.000 0.918 256 R HN 0.137 nan 8.270 nan 0.000 0.473 257 Y N 0.326 120.731 120.300 0.175 0.000 2.387 257 Y HA 0.252 4.799 4.550 -0.005 0.000 0.330 257 Y C 0.593 176.733 175.900 0.400 0.000 1.133 257 Y CA -0.791 57.474 58.100 0.275 0.000 1.152 257 Y CB 1.827 40.396 38.460 0.182 0.000 1.215 257 Y HN -0.137 nan 8.280 nan 0.000 0.466 258 T N -1.278 113.626 114.554 0.583 0.000 2.916 258 T HA 0.439 4.786 4.350 -0.005 0.000 0.298 258 T C -1.080 173.659 174.700 0.065 0.000 1.031 258 T CA -0.865 61.408 62.100 0.289 0.000 0.993 258 T CB 0.981 69.901 68.868 0.086 0.000 1.045 258 T HN 0.815 nan 8.240 nan 0.000 0.454 259 c N 4.396 122.706 118.600 -0.484 0.000 2.330 259 c HA 0.579 5.146 4.570 -0.005 0.000 0.344 259 c C -0.251 173.514 174.090 -0.541 0.000 1.273 259 c CA -0.342 55.479 56.329 -0.847 0.000 1.879 259 c CB -0.908 40.849 42.510 -1.254 0.000 2.376 259 c HN 0.992 nan 8.230 nan 0.000 0.534 260 H N 4.461 123.356 119.070 -0.291 0.000 2.505 260 H HA 0.495 5.048 4.556 -0.005 0.000 0.338 260 H C -0.799 174.435 175.328 -0.156 0.000 1.057 260 H CA -0.396 55.556 56.048 -0.160 0.000 1.202 260 H CB 1.785 31.490 29.762 -0.095 0.000 1.466 260 H HN 0.516 nan 8.280 nan 0.000 0.499 261 V N 4.149 124.039 119.914 -0.040 0.000 2.409 261 V HA 0.212 4.329 4.120 -0.005 0.000 0.291 261 V C -0.181 175.895 176.094 -0.029 0.000 1.020 261 V CA -0.719 61.542 62.300 -0.064 0.000 0.848 261 V CB 1.778 33.548 31.823 -0.088 0.000 0.990 261 V HN 0.734 nan 8.190 nan 0.000 0.430 262 Q N 3.044 122.823 119.800 -0.036 0.000 2.331 262 Q HA 0.691 5.028 4.340 -0.005 0.000 0.267 262 Q C -1.236 174.765 176.000 0.003 0.000 1.006 262 Q CA -0.631 55.162 55.803 -0.016 0.000 0.818 262 Q CB 2.610 31.329 28.738 -0.031 0.000 1.276 262 Q HN 0.881 nan 8.270 nan 0.000 0.450 263 H N 0.045 119.061 119.070 -0.091 0.000 3.079 263 H HA 0.123 4.676 4.556 -0.005 0.000 0.356 263 H C -0.118 175.185 175.328 -0.041 0.000 1.221 263 H CA -0.295 55.696 56.048 -0.094 0.000 1.185 263 H CB 1.504 31.188 29.762 -0.130 0.000 1.882 263 H HN 0.658 nan 8.280 nan 0.000 0.543 264 E N 2.296 122.254 120.200 -0.403 0.000 2.085 264 E HA -0.129 4.218 4.350 -0.005 0.000 0.194 264 E C 1.681 178.306 176.600 0.042 0.000 0.994 264 E CA 1.248 57.546 56.400 -0.169 0.000 0.801 264 E CB -0.102 29.461 29.700 -0.228 0.000 0.743 264 E HN 0.777 nan 8.360 nan 0.000 0.453 265 G N 0.379 109.345 108.800 0.276 0.000 2.708 265 G HA2 -0.080 3.876 3.960 -0.005 0.000 0.210 265 G HA3 -0.080 3.876 3.960 -0.005 0.000 0.210 265 G C 0.317 175.331 174.900 0.191 0.000 1.141 265 G CA -0.015 45.260 45.100 0.290 0.000 0.788 265 G HN -0.029 nan 8.290 nan 0.000 0.531 266 L N 0.877 122.199 121.223 0.165 0.000 2.265 266 L HA 0.435 4.772 4.340 -0.005 0.000 0.289 266 L C -1.159 175.746 176.870 0.058 0.000 1.033 266 L CA -2.396 52.502 54.840 0.096 0.000 0.814 266 L CB 1.887 44.000 42.059 0.090 0.000 1.203 266 L HN -0.145 nan 8.230 nan 0.000 0.423 267 P HA -0.122 nan 4.420 nan 0.000 0.214 267 P C -0.616 176.698 177.300 0.024 0.000 1.163 267 P CA 1.495 64.614 63.100 0.032 0.000 0.889 267 P CB 0.261 31.978 31.700 0.029 0.000 0.790 268 K N -1.399 119.015 120.400 0.024 0.000 2.375 268 K HA 0.468 4.785 4.320 -0.005 0.000 0.249 268 K C -2.778 173.835 176.600 0.021 0.000 0.942 268 K CA -2.446 53.853 56.287 0.019 0.000 0.806 268 K CB 1.285 33.795 32.500 0.017 0.000 1.227 268 K HN -0.206 nan 8.250 nan 0.000 0.430 269 P HA 0.086 nan 4.420 nan 0.000 0.268 269 P C -0.791 176.517 177.300 0.015 0.000 1.205 269 P CA -0.099 63.014 63.100 0.022 0.000 0.771 269 P CB 0.447 32.168 31.700 0.035 0.000 0.858 270 L N 1.976 123.196 121.223 -0.005 0.000 2.334 270 L HA 0.438 4.775 4.340 -0.005 0.000 0.277 270 L C 0.524 177.339 176.870 -0.092 0.000 1.075 270 L CA -0.171 54.649 54.840 -0.034 0.000 0.804 270 L CB 0.996 43.033 42.059 -0.036 0.000 1.174 270 L HN 0.272 nan 8.230 nan 0.000 0.438 271 T N 4.038 118.514 114.554 -0.130 0.000 2.809 271 T HA 0.598 4.945 4.350 -0.005 0.000 0.284 271 T C -0.333 174.247 174.700 -0.201 0.000 0.992 271 T CA -0.431 61.494 62.100 -0.291 0.000 0.957 271 T CB 1.031 69.751 68.868 -0.248 0.000 0.942 271 T HN 0.273 nan 8.240 nan 0.000 0.439 272 L N 3.119 124.201 121.223 -0.235 0.000 2.346 272 L HA 0.715 5.052 4.340 -0.005 0.000 0.274 272 L C 0.098 176.950 176.870 -0.029 0.000 1.007 272 L CA -1.024 53.755 54.840 -0.102 0.000 0.818 272 L CB 2.147 44.162 42.059 -0.074 0.000 1.284 272 L HN 0.385 nan 8.230 nan 0.000 0.424 273 R N 2.078 122.617 120.500 0.065 0.000 2.574 273 R HA 0.223 4.560 4.340 -0.005 0.000 0.288 273 R C -1.214 175.218 176.300 0.220 0.000 1.004 273 R CA -0.622 55.580 56.100 0.171 0.000 0.895 273 R CB 2.168 32.537 30.300 0.115 0.000 1.191 273 R HN 0.707 nan 8.270 nan 0.000 0.444 274 W N 6.086 127.470 121.300 0.141 0.000 2.264 274 W HA 0.033 4.690 4.660 -0.005 0.000 0.331 274 W C -0.711 175.840 176.519 0.052 0.000 1.364 274 W CA 0.725 58.131 57.345 0.102 0.000 1.253 274 W CB 0.603 30.133 29.460 0.117 0.000 1.215 274 W HN 0.762 nan 8.180 nan 0.000 0.561 275 E N 0.000 119.755 120.200 -0.742 0.000 2.725 275 E HA 0.000 4.347 4.350 -0.005 0.000 0.291 275 E CA 0.000 56.063 56.400 -0.562 0.000 0.976 275 E CB 0.000 29.533 29.700 -0.278 0.000 0.812 275 E HN 0.000 nan 8.360 nan 0.000 0.440