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 2ayp_1_A DATA FIRST_RESID 2 DATA SEQUENCE AVPFVEDWDL VQTLGEGAYG EVQLAVNRVT EEAVAVKIVD MKRAVDCPEN DATA SEQUENCE IKKEICINKM LNHENVVKFY GHRREGNIQY LFLEYCSGGE LFDRIEPDIG DATA SEQUENCE MPEPDAQRFF HQLMAGVVYL HGIGITHRDI KPENLLLDER DNLKISDFGL DATA SEQUENCE ATVFRYNNRE RLLNKMCGTL PYVAPELLKR REFHAEPVDV WSCGIVLTAM DATA SEQUENCE LAGELPWDQP SDSCQEYSDW KEKKTYLNPW KKIDSAPLAL LHKILVENPS DATA SEQUENCE ARITIPDIKK DRWYNKPL 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.604 177.584 0.033 0.000 1.274 2 A CA 0.000 52.052 52.037 0.025 0.000 0.836 2 A CB 0.000 19.015 19.000 0.025 0.000 0.831 3 V N 3.176 123.116 119.914 0.043 0.000 2.327 3 V HA 0.493 4.590 4.120 -0.040 0.000 0.272 3 V C -2.464 173.684 176.094 0.090 0.000 1.019 3 V CA -0.836 61.500 62.300 0.061 0.000 0.814 3 V CB 0.544 32.402 31.823 0.058 0.000 1.040 3 V HN 0.547 nan 8.190 nan 0.000 0.440 4 P HA 0.768 nan 4.420 nan 0.000 0.317 4 P C -1.052 176.365 177.300 0.197 0.000 1.307 4 P CA -0.490 62.656 63.100 0.076 0.000 0.749 4 P CB 0.674 32.384 31.700 0.016 0.000 1.377 5 F N -2.613 117.374 119.950 0.062 0.000 2.744 5 F HA 0.540 5.043 4.527 -0.040 0.000 0.311 5 F C -2.109 173.738 175.800 0.078 0.000 1.144 5 F CA -1.503 56.541 58.000 0.074 0.000 0.938 5 F CB 0.504 39.541 39.000 0.060 0.000 1.292 5 F HN 0.152 nan 8.300 nan 0.000 0.444 6 V N 0.254 120.435 119.914 0.444 0.000 2.409 6 V HA 0.556 4.652 4.120 -0.040 0.000 0.290 6 V C -0.044 176.296 176.094 0.411 0.000 1.017 6 V CA -0.263 62.155 62.300 0.197 0.000 0.841 6 V CB 1.197 33.018 31.823 -0.003 0.000 1.003 6 V HN 1.287 nan 8.190 nan 0.000 0.426 7 E N 3.448 123.872 120.200 0.373 0.000 2.272 7 E HA -0.337 3.990 4.350 -0.040 0.000 0.160 7 E C 0.602 177.436 176.600 0.390 0.000 1.627 7 E CA 1.317 57.925 56.400 0.346 0.000 0.641 7 E CB -0.875 28.948 29.700 0.206 0.000 1.060 7 E HN 1.430 nan 8.360 nan 0.000 0.324 8 D N 0.082 120.598 120.400 0.193 0.000 2.876 8 D HA -0.203 4.413 4.640 -0.040 0.000 0.196 8 D C -1.165 175.040 176.300 -0.157 0.000 1.014 8 D CA 1.987 55.930 54.000 -0.094 0.000 1.012 8 D CB -1.050 39.698 40.800 -0.087 0.000 1.080 8 D HN 0.425 nan 8.370 nan 0.000 0.438 9 W N 1.468 122.790 121.300 0.037 0.000 2.529 9 W HA 0.531 5.168 4.660 -0.038 0.000 0.321 9 W C -0.117 176.454 176.519 0.088 0.000 1.047 9 W CA -0.780 56.583 57.345 0.030 0.000 1.216 9 W CB 1.003 30.483 29.460 0.032 0.000 1.357 9 W HN -0.204 nan 8.180 nan 0.000 0.489 10 D N 2.274 122.800 120.400 0.211 0.000 2.308 10 D HA 0.184 4.800 4.640 -0.040 0.000 0.251 10 D C -0.541 175.866 176.300 0.177 0.000 1.127 10 D CA -0.298 53.815 54.000 0.188 0.000 0.876 10 D CB 1.383 42.224 40.800 0.068 0.000 1.176 10 D HN 0.037 nan 8.370 nan 0.000 0.446 11 L N 4.268 125.595 121.223 0.174 0.000 2.356 11 L HA 0.064 4.380 4.340 -0.040 0.000 0.282 11 L C 1.275 178.182 176.870 0.062 0.000 1.132 11 L CA 0.068 54.969 54.840 0.102 0.000 0.923 11 L CB 0.627 42.743 42.059 0.095 0.000 1.278 11 L HN 0.262 nan 8.230 nan 0.000 0.436 12 V N 2.548 122.482 119.914 0.033 0.000 2.222 12 V HA -0.143 3.953 4.120 -0.040 0.000 0.240 12 V C 0.969 177.072 176.094 0.014 0.000 1.040 12 V CA 1.571 63.879 62.300 0.014 0.000 0.988 12 V CB -0.380 31.433 31.823 -0.016 0.000 0.633 12 V HN 0.918 nan 8.190 nan 0.000 0.452 13 Q N -1.225 118.578 119.800 0.005 0.000 2.605 13 Q HA 0.371 4.687 4.340 -0.040 0.000 0.296 13 Q C -0.684 175.325 176.000 0.014 0.000 1.056 13 Q CA -0.582 55.229 55.803 0.014 0.000 0.778 13 Q CB 1.789 30.538 28.738 0.019 0.000 1.497 13 Q HN 0.212 nan 8.270 nan 0.000 0.443 14 T N 0.962 115.527 114.554 0.019 0.000 2.737 14 T HA 0.311 4.637 4.350 -0.040 0.000 0.296 14 T C 0.758 175.475 174.700 0.029 0.000 0.922 14 T CA -0.344 61.766 62.100 0.017 0.000 1.079 14 T CB -0.078 68.798 68.868 0.013 0.000 0.892 14 T HN 0.562 nan 8.240 nan 0.000 0.514 15 L N 4.449 125.692 121.223 0.034 0.000 2.209 15 L HA 0.380 4.697 4.340 -0.040 0.000 0.207 15 L C 1.478 178.367 176.870 0.032 0.000 1.094 15 L CA 0.312 55.186 54.840 0.057 0.000 0.790 15 L CB -0.158 41.952 42.059 0.086 0.000 0.932 15 L HN 0.780 nan 8.230 nan 0.000 0.447 16 G N -1.277 107.528 108.800 0.008 0.000 2.601 16 G HA2 0.502 4.438 3.960 -0.040 0.000 0.291 16 G HA3 0.502 4.438 3.960 -0.040 0.000 0.291 16 G C -1.105 173.785 174.900 -0.018 0.000 1.456 16 G CA -0.458 44.636 45.100 -0.009 0.000 0.804 16 G HN -0.018 nan 8.290 nan 0.000 0.499 17 E N -0.906 119.284 120.200 -0.017 0.000 4.498 17 E HA 0.700 5.026 4.350 -0.040 0.000 0.200 17 E C 0.332 176.935 176.600 0.005 0.000 1.108 17 E CA -0.301 56.095 56.400 -0.006 0.000 0.970 17 E CB 1.423 31.125 29.700 0.003 0.000 2.109 17 E HN 1.783 nan 8.360 nan 0.000 0.453 18 G N 0.063 108.875 108.800 0.020 0.000 2.675 18 G HA2 0.024 3.960 3.960 -0.040 0.000 0.686 18 G HA3 0.024 3.960 3.960 -0.040 0.000 0.686 18 G C 0.346 175.288 174.900 0.070 0.000 1.215 18 G CA -0.257 44.868 45.100 0.042 0.000 0.777 18 G HN 0.592 nan 8.290 nan 0.000 0.638 19 A N 0.222 123.076 122.820 0.056 0.000 2.245 19 A HA 0.010 4.307 4.320 -0.040 0.000 0.217 19 A C 1.821 179.443 177.584 0.062 0.000 1.171 19 A CA 2.580 54.640 52.037 0.039 0.000 0.688 19 A CB -0.407 18.598 19.000 0.010 0.000 0.781 19 A HN 1.538 nan 8.150 nan 0.000 0.479 20 Y N -0.554 119.730 120.300 -0.028 0.000 2.200 20 Y HA 0.208 4.733 4.550 -0.041 0.000 0.290 20 Y C 1.796 177.677 175.900 -0.031 0.000 1.137 20 Y CA 1.478 59.561 58.100 -0.029 0.000 1.163 20 Y CB -0.003 38.440 38.460 -0.028 0.000 0.988 20 Y HN 0.422 nan 8.280 nan 0.000 0.518 21 G N -0.863 108.060 108.800 0.205 0.000 1.960 21 G HA2 0.147 4.083 3.960 -0.040 0.000 0.066 21 G HA3 0.147 4.083 3.960 -0.040 0.000 0.066 21 G C -1.013 173.915 174.900 0.045 0.000 0.709 21 G CA -0.133 45.029 45.100 0.102 0.000 1.109 21 G HN 0.369 nan 8.290 nan 0.000 0.343 22 E N -1.457 118.749 120.200 0.011 0.000 2.470 22 E HA 0.459 4.786 4.350 -0.040 0.000 0.287 22 E C -1.961 174.611 176.600 -0.047 0.000 1.126 22 E CA -0.947 55.441 56.400 -0.020 0.000 0.902 22 E CB 1.475 31.166 29.700 -0.014 0.000 1.196 22 E HN 0.800 nan 8.360 nan 0.000 0.430 23 V N 2.361 122.249 119.914 -0.045 0.000 2.349 23 V HA 0.291 4.387 4.120 -0.040 0.000 0.284 23 V C -0.429 175.653 176.094 -0.021 0.000 1.014 23 V CA -0.709 61.564 62.300 -0.045 0.000 0.826 23 V CB 1.237 33.029 31.823 -0.051 0.000 1.009 23 V HN 0.548 nan 8.190 nan 0.000 0.431 24 Q N 2.953 122.739 119.800 -0.024 0.000 2.230 24 Q HA 0.462 4.778 4.340 -0.040 0.000 0.253 24 Q C -0.456 175.529 176.000 -0.025 0.000 0.919 24 Q CA -0.967 54.829 55.803 -0.012 0.000 0.908 24 Q CB 2.834 31.571 28.738 -0.002 0.000 1.245 24 Q HN 0.668 nan 8.270 nan 0.000 0.437 25 L N 1.800 123.009 121.223 -0.025 0.000 2.433 25 L HA 0.353 4.669 4.340 -0.040 0.000 0.275 25 L C -0.862 175.961 176.870 -0.080 0.000 1.128 25 L CA 0.191 54.982 54.840 -0.082 0.000 0.875 25 L CB 0.109 42.082 42.059 -0.143 0.000 1.171 25 L HN 0.600 nan 8.230 nan 0.000 0.463 26 A N 6.008 128.775 122.820 -0.090 0.000 2.288 26 A HA 0.756 5.052 4.320 -0.040 0.000 0.320 26 A C -0.630 177.021 177.584 0.112 0.000 1.217 26 A CA 0.025 52.060 52.037 -0.003 0.000 0.840 26 A CB 1.140 20.086 19.000 -0.090 0.000 1.179 26 A HN 1.423 nan 8.150 nan 0.000 0.504 27 V N 0.543 120.576 119.914 0.198 0.000 3.049 27 V HA 0.792 4.888 4.120 -0.040 0.000 0.309 27 V C -0.977 175.198 176.094 0.136 0.000 1.148 27 V CA -0.994 61.441 62.300 0.226 0.000 0.990 27 V CB 2.065 33.907 31.823 0.031 0.000 1.039 27 V HN 0.947 nan 8.190 nan 0.000 0.430 28 N N 2.699 121.350 118.700 -0.082 0.000 2.476 28 N HA 0.374 5.090 4.740 -0.040 0.000 0.257 28 N C 0.968 176.348 175.510 -0.216 0.000 0.970 28 N CA -0.336 52.549 53.050 -0.275 0.000 0.938 28 N CB 1.870 39.941 38.487 -0.694 0.000 1.144 28 N HN 0.897 nan 8.380 nan 0.000 0.500 29 R N 2.584 122.996 120.500 -0.146 0.000 2.261 29 R HA -0.108 4.208 4.340 -0.040 0.000 0.236 29 R C 0.056 176.273 176.300 -0.137 0.000 1.141 29 R CA 1.371 57.402 56.100 -0.115 0.000 1.001 29 R CB -0.444 29.803 30.300 -0.088 0.000 0.866 29 R HN 0.425 nan 8.270 nan 0.000 0.468 30 V N 1.172 120.971 119.914 -0.192 0.000 2.283 30 V HA -0.196 3.900 4.120 -0.040 0.000 0.243 30 V C 2.472 178.461 176.094 -0.174 0.000 1.039 30 V CA 2.349 64.538 62.300 -0.184 0.000 1.016 30 V CB -0.192 31.497 31.823 -0.223 0.000 0.650 30 V HN 0.726 nan 8.190 nan 0.000 0.449 31 T N -4.005 110.411 114.554 -0.230 0.000 3.039 31 T HA 0.075 4.401 4.350 -0.040 0.000 0.250 31 T C 1.009 175.628 174.700 -0.134 0.000 1.052 31 T CA 0.739 62.727 62.100 -0.187 0.000 1.125 31 T CB 0.086 68.804 68.868 -0.250 0.000 0.908 31 T HN 0.527 nan 8.240 nan 0.000 0.473 32 E N 0.447 120.555 120.200 -0.153 0.000 3.927 32 E HA -0.155 4.171 4.350 -0.040 0.000 0.330 32 E C -0.669 175.914 176.600 -0.028 0.000 0.751 32 E CA 0.560 56.910 56.400 -0.083 0.000 1.254 32 E CB -1.566 28.102 29.700 -0.054 0.000 1.643 32 E HN 0.732 nan 8.360 nan 0.000 0.430 33 E N 0.561 120.745 120.200 -0.027 0.000 2.366 33 E HA 0.307 4.634 4.350 -0.040 0.000 0.266 33 E C 0.011 176.723 176.600 0.186 0.000 1.015 33 E CA 0.368 56.817 56.400 0.082 0.000 0.906 33 E CB 0.813 30.581 29.700 0.114 0.000 0.979 33 E HN 0.282 nan 8.360 nan 0.000 0.443 34 A N 3.129 126.031 122.820 0.138 0.000 2.310 34 A HA 0.575 4.871 4.320 -0.040 0.000 0.299 34 A C -0.190 177.457 177.584 0.106 0.000 1.147 34 A CA -0.573 51.498 52.037 0.057 0.000 0.818 34 A CB 0.714 19.624 19.000 -0.150 0.000 1.096 34 A HN 0.444 nan 8.150 nan 0.000 0.495 35 V N -1.853 118.069 119.914 0.013 0.000 3.188 35 V HA 0.928 5.024 4.120 -0.040 0.000 0.305 35 V C -0.140 175.939 176.094 -0.025 0.000 1.232 35 V CA -0.529 61.785 62.300 0.024 0.000 1.043 35 V CB 1.310 32.986 31.823 -0.245 0.000 1.068 35 V HN 1.794 nan 8.190 nan 0.000 0.439 36 A N 1.416 124.281 122.820 0.075 0.000 2.290 36 A HA 0.838 5.134 4.320 -0.040 0.000 0.310 36 A C -0.567 176.963 177.584 -0.091 0.000 1.202 36 A CA -0.603 51.461 52.037 0.045 0.000 0.837 36 A CB 1.121 20.204 19.000 0.138 0.000 1.139 36 A HN 1.495 nan 8.150 nan 0.000 0.509 37 V N 3.675 123.506 119.914 -0.138 0.000 2.376 37 V HA 0.302 4.398 4.120 -0.040 0.000 0.287 37 V C 0.108 176.144 176.094 -0.096 0.000 1.015 37 V CA -0.629 61.546 62.300 -0.208 0.000 0.834 37 V CB 1.367 33.002 31.823 -0.313 0.000 1.001 37 V HN 0.914 nan 8.190 nan 0.000 0.428 38 K N 5.300 125.669 120.400 -0.052 0.000 2.248 38 K HA 0.555 4.851 4.320 -0.040 0.000 0.281 38 K C -0.662 175.894 176.600 -0.073 0.000 1.054 38 K CA -0.500 55.757 56.287 -0.050 0.000 0.903 38 K CB 0.818 33.302 32.500 -0.028 0.000 1.077 38 K HN 0.650 nan 8.250 nan 0.000 0.474 39 I N 5.712 126.208 120.570 -0.123 0.000 2.395 39 I HA 0.064 4.210 4.170 -0.040 0.000 0.282 39 I C -0.040 175.998 176.117 -0.131 0.000 1.107 39 I CA -0.759 60.392 61.300 -0.248 0.000 1.210 39 I CB 1.301 39.126 38.000 -0.291 0.000 1.456 39 I HN 0.308 nan 8.210 nan 0.000 0.504 40 V N 6.132 126.010 119.914 -0.060 0.000 2.421 40 V HA -0.001 4.095 4.120 -0.040 0.000 0.271 40 V C 0.672 176.752 176.094 -0.023 0.000 1.031 40 V CA 0.237 62.559 62.300 0.037 0.000 1.032 40 V CB 0.773 32.656 31.823 0.101 0.000 1.009 40 V HN 0.604 nan 8.190 nan 0.000 0.477 41 D N 8.125 128.519 120.400 -0.011 0.000 2.619 41 D HA 0.143 4.759 4.640 -0.040 0.000 0.224 41 D C 0.571 176.858 176.300 -0.021 0.000 1.133 41 D CA -0.288 53.695 54.000 -0.027 0.000 1.017 41 D CB 0.144 40.931 40.800 -0.021 0.000 1.077 41 D HN 0.606 nan 8.370 nan 0.000 0.503 42 M N 2.067 121.656 119.600 -0.018 0.000 2.235 42 M HA -0.069 4.388 4.480 -0.040 0.000 0.316 42 M C 0.509 176.796 176.300 -0.021 0.000 1.035 42 M CA 0.932 56.220 55.300 -0.021 0.000 1.084 42 M CB 0.343 32.938 32.600 -0.009 0.000 1.529 42 M HN 0.183 nan 8.290 nan 0.000 0.440 43 K N 1.374 121.759 120.400 -0.026 0.000 2.550 43 K HA 0.671 4.967 4.320 -0.040 0.000 0.252 43 K C -0.780 175.807 176.600 -0.023 0.000 0.943 43 K CA -1.013 55.261 56.287 -0.023 0.000 0.806 43 K CB 2.173 34.657 32.500 -0.027 0.000 1.289 43 K HN 0.783 nan 8.250 nan 0.000 0.435 44 R N 0.451 120.941 120.500 -0.016 0.000 3.748 44 R HA -0.277 4.039 4.340 -0.040 0.000 0.513 44 R C -0.328 175.962 176.300 -0.017 0.000 0.241 44 R CA 1.362 57.453 56.100 -0.016 0.000 1.601 44 R CB -1.470 28.818 30.300 -0.020 0.000 0.984 44 R HN 0.981 nan 8.270 nan 0.000 0.573 45 A N -0.135 122.673 122.820 -0.019 0.000 3.045 45 A HA 0.494 4.791 4.320 -0.040 0.000 0.244 45 A C 0.046 177.615 177.584 -0.025 0.000 0.917 45 A CA 0.035 52.060 52.037 -0.020 0.000 1.075 45 A CB 1.250 20.241 19.000 -0.015 0.000 1.202 45 A HN 0.288 nan 8.150 nan 0.000 0.486 46 V N -0.537 119.358 119.914 -0.031 0.000 3.400 46 V HA 0.147 4.243 4.120 -0.040 0.000 0.281 46 V C 0.661 176.728 176.094 -0.046 0.000 1.617 46 V CA 1.163 63.443 62.300 -0.035 0.000 1.044 46 V CB 0.611 32.416 31.823 -0.030 0.000 0.858 46 V HN 0.764 nan 8.190 nan 0.000 0.425 47 D N -1.978 118.389 120.400 -0.055 0.000 2.957 47 D HA 0.017 4.633 4.640 -0.040 0.000 0.175 47 D C 1.682 177.925 176.300 -0.095 0.000 1.502 47 D CA 1.057 55.012 54.000 -0.076 0.000 1.524 47 D CB 0.207 40.958 40.800 -0.082 0.000 1.300 47 D HN 0.300 nan 8.370 nan 0.000 0.241 48 C N 1.202 120.444 119.300 -0.096 0.000 2.466 48 C HA 0.100 4.537 4.460 -0.040 0.000 0.278 48 C C -0.854 174.100 174.990 -0.061 0.000 1.288 48 C CA 0.804 59.761 59.018 -0.102 0.000 1.722 48 C CB -1.292 26.394 27.740 -0.090 0.000 2.017 48 C HN 0.393 nan 8.230 nan 0.000 0.488 49 P HA -0.020 nan 4.420 nan 0.000 0.250 49 P C 0.407 177.690 177.300 -0.029 0.000 1.239 49 P CA 1.564 64.648 63.100 -0.026 0.000 0.756 49 P CB -0.100 31.588 31.700 -0.020 0.000 1.013 50 E N -3.236 116.940 120.200 -0.041 0.000 2.629 50 E HA 0.088 4.414 4.350 -0.040 0.000 0.196 50 E C 0.925 177.496 176.600 -0.048 0.000 0.977 50 E CA -0.054 56.321 56.400 -0.042 0.000 1.663 50 E CB -0.911 28.764 29.700 -0.041 0.000 2.258 50 E HN 0.071 nan 8.360 nan 0.000 1.079 51 N N 0.424 119.089 118.700 -0.059 0.000 2.626 51 N HA -0.049 4.668 4.740 -0.040 0.000 0.193 51 N C 0.677 176.168 175.510 -0.032 0.000 1.213 51 N CA 0.400 53.413 53.050 -0.062 0.000 0.914 51 N CB 0.244 38.663 38.487 -0.113 0.000 0.994 51 N HN 0.062 nan 8.380 nan 0.000 0.447 52 I N -0.380 120.175 120.570 -0.026 0.000 4.471 52 I HA 0.051 4.197 4.170 -0.040 0.000 0.326 52 I C 1.478 177.567 176.117 -0.047 0.000 1.300 52 I CA 0.341 61.638 61.300 -0.005 0.000 1.237 52 I CB 0.258 38.268 38.000 0.016 0.000 1.195 52 I HN -0.238 nan 8.210 nan 0.000 0.427 53 K N 0.964 121.330 120.400 -0.056 0.000 2.057 53 K HA -0.147 4.149 4.320 -0.040 0.000 0.206 53 K C 1.994 178.540 176.600 -0.090 0.000 1.050 53 K CA 1.234 57.474 56.287 -0.079 0.000 0.935 53 K CB -0.250 32.214 32.500 -0.059 0.000 0.715 53 K HN 0.310 nan 8.250 nan 0.000 0.439 54 K N 1.246 121.604 120.400 -0.069 0.000 2.103 54 K HA -0.140 4.157 4.320 -0.040 0.000 0.204 54 K C 2.033 178.589 176.600 -0.073 0.000 1.052 54 K CA 1.218 57.465 56.287 -0.067 0.000 0.945 54 K CB 0.077 32.549 32.500 -0.047 0.000 0.722 54 K HN 0.125 nan 8.250 nan 0.000 0.443 55 E N 0.625 120.794 120.200 -0.052 0.000 2.085 55 E HA -0.199 4.127 4.350 -0.040 0.000 0.194 55 E C 1.848 178.355 176.600 -0.155 0.000 0.994 55 E CA 1.436 57.812 56.400 -0.039 0.000 0.801 55 E CB -0.027 29.691 29.700 0.031 0.000 0.743 55 E HN 0.345 nan 8.360 nan 0.000 0.453 56 I N 0.158 120.603 120.570 -0.207 0.000 2.353 56 I HA -0.275 3.871 4.170 -0.040 0.000 0.248 56 I C 2.533 178.391 176.117 -0.431 0.000 1.119 56 I CA 0.329 61.394 61.300 -0.392 0.000 1.417 56 I CB -0.232 37.541 38.000 -0.378 0.000 1.078 56 I HN 0.340 nan 8.210 nan 0.000 0.421 57 C N 0.851 119.996 119.300 -0.257 0.000 2.413 57 C HA -0.173 4.264 4.460 -0.040 0.000 0.277 57 C C 2.749 177.612 174.990 -0.211 0.000 1.228 57 C CA 0.493 59.395 59.018 -0.194 0.000 1.731 57 C CB -0.701 26.966 27.740 -0.122 0.000 2.042 57 C HN 0.403 nan 8.230 nan 0.000 0.468 58 I N 1.558 122.014 120.570 -0.190 0.000 2.113 58 I HA -0.251 3.896 4.170 -0.040 0.000 0.242 58 I C 2.266 178.202 176.117 -0.303 0.000 1.064 58 I CA 1.824 63.015 61.300 -0.182 0.000 1.320 58 I CB -1.683 36.251 38.000 -0.111 0.000 1.028 58 I HN 0.488 nan 8.210 nan 0.000 0.406 59 N N 1.384 119.810 118.700 -0.457 0.000 2.037 59 N HA -0.232 4.484 4.740 -0.040 0.000 0.196 59 N C 1.709 176.988 175.510 -0.385 0.000 1.034 59 N CA 1.544 54.252 53.050 -0.570 0.000 0.861 59 N CB -0.397 37.505 38.487 -0.975 0.000 1.039 59 N HN 0.448 nan 8.380 nan 0.000 0.427 60 K N 0.302 120.450 120.400 -0.420 0.000 2.442 60 K HA -0.055 4.241 4.320 -0.040 0.000 0.200 60 K C 1.952 178.542 176.600 -0.017 0.000 1.045 60 K CA 0.824 57.061 56.287 -0.082 0.000 0.937 60 K CB -0.026 32.456 32.500 -0.029 0.000 0.757 60 K HN 0.279 nan 8.250 nan 0.000 0.474 61 M N 0.256 119.816 119.600 -0.067 0.000 2.325 61 M HA 0.029 4.485 4.480 -0.040 0.000 0.265 61 M C 0.348 176.671 176.300 0.039 0.000 1.094 61 M CA 0.500 55.792 55.300 -0.013 0.000 1.161 61 M CB 0.134 32.711 32.600 -0.039 0.000 1.358 61 M HN -0.011 nan 8.290 nan 0.000 0.446 62 L N 2.145 123.363 121.223 -0.008 0.000 2.462 62 L HA 0.069 4.385 4.340 -0.040 0.000 0.272 62 L C -0.140 176.808 176.870 0.130 0.000 1.166 62 L CA -0.066 54.832 54.840 0.096 0.000 0.880 62 L CB -0.378 41.613 42.059 -0.113 0.000 1.142 62 L HN 0.256 nan 8.230 nan 0.000 0.473 63 N N 2.447 121.274 118.700 0.212 0.000 2.932 63 N HA 0.237 4.954 4.740 -0.040 0.000 0.242 63 N C -1.359 174.079 175.510 -0.120 0.000 1.351 63 N CA -0.478 52.606 53.050 0.058 0.000 0.785 63 N CB 0.602 39.129 38.487 0.066 0.000 1.501 63 N HN 0.642 nan 8.380 nan 0.000 0.584 64 H N 1.869 120.755 119.070 -0.307 0.000 3.038 64 H HA 0.185 4.719 4.556 -0.037 0.000 0.362 64 H C -0.002 175.198 175.328 -0.213 0.000 1.167 64 H CA -0.382 55.373 56.048 -0.488 0.000 1.197 64 H CB 1.905 30.999 29.762 -1.113 0.000 1.840 64 H HN 0.591 nan 8.280 nan 0.000 0.540 65 E N 2.750 122.621 120.200 -0.548 0.000 2.510 65 E HA -0.128 4.198 4.350 -0.040 0.000 0.202 65 E C -0.613 176.006 176.600 0.033 0.000 1.072 65 E CA 0.745 57.012 56.400 -0.222 0.000 0.883 65 E CB 0.041 29.581 29.700 -0.267 0.000 0.818 65 E HN 0.369 nan 8.360 nan 0.000 0.548 66 N N 0.385 119.299 118.700 0.357 0.000 2.241 66 N HA 0.136 4.852 4.740 -0.040 0.000 0.238 66 N C -1.053 174.596 175.510 0.231 0.000 1.244 66 N CA 0.006 53.234 53.050 0.298 0.000 0.880 66 N CB 1.832 40.513 38.487 0.323 0.000 1.179 66 N HN -0.037 nan 8.380 nan 0.000 0.513 67 V N 1.022 121.071 119.914 0.224 0.000 2.447 67 V HA 0.303 4.399 4.120 -0.040 0.000 0.292 67 V C 0.602 176.794 176.094 0.162 0.000 1.021 67 V CA -1.054 61.394 62.300 0.246 0.000 0.850 67 V CB 1.869 33.855 31.823 0.271 0.000 1.005 67 V HN -0.179 nan 8.190 nan 0.000 0.426 68 V N 3.836 123.854 119.914 0.173 0.000 2.703 68 V HA -0.121 3.976 4.120 -0.040 0.000 0.300 68 V C 0.961 177.075 176.094 0.033 0.000 1.063 68 V CA 0.535 62.894 62.300 0.098 0.000 1.240 68 V CB -0.427 31.474 31.823 0.130 0.000 0.845 68 V HN 0.955 nan 8.190 nan 0.000 0.476 69 K N 4.404 124.761 120.400 -0.072 0.000 2.414 69 K HA 0.177 4.473 4.320 -0.040 0.000 0.272 69 K C -0.439 175.988 176.600 -0.287 0.000 0.993 69 K CA -0.375 55.799 56.287 -0.188 0.000 0.964 69 K CB 0.382 32.702 32.500 -0.299 0.000 0.925 69 K HN 0.577 nan 8.250 nan 0.000 0.487 70 F N 5.472 125.236 119.950 -0.311 0.000 2.332 70 F HA 0.226 4.728 4.527 -0.040 0.000 0.368 70 F C -0.378 175.321 175.800 -0.169 0.000 1.110 70 F CA -0.589 57.283 58.000 -0.213 0.000 1.087 70 F CB 0.469 39.414 39.000 -0.093 0.000 1.235 70 F HN 0.613 nan 8.300 nan 0.000 0.470 71 Y N 4.335 124.340 120.300 -0.492 0.000 2.176 71 Y HA 0.370 4.897 4.550 -0.038 0.000 0.291 71 Y C 1.647 177.116 175.900 -0.717 0.000 1.122 71 Y CA 0.679 58.535 58.100 -0.406 0.000 1.128 71 Y CB -0.655 37.698 38.460 -0.179 0.000 1.005 71 Y HN 0.637 nan 8.280 nan 0.000 0.509 72 G N -1.963 106.268 108.800 -0.948 0.000 2.341 72 G HA2 0.475 4.411 3.960 -0.040 0.000 0.299 72 G HA3 0.475 4.411 3.960 -0.040 0.000 0.299 72 G C -2.006 172.743 174.900 -0.251 0.000 1.274 72 G CA -0.431 44.242 45.100 -0.712 0.000 0.853 72 G HN 0.433 nan 8.290 nan 0.000 0.493 73 H N -1.679 117.370 119.070 -0.035 0.000 3.064 73 H HA 0.875 5.407 4.556 -0.039 0.000 0.352 73 H C -0.513 174.861 175.328 0.077 0.000 1.260 73 H CA -1.035 55.118 56.048 0.176 0.000 1.160 73 H CB 1.606 31.583 29.762 0.358 0.000 1.879 73 H HN 0.607 nan 8.280 nan 0.000 0.544 74 R N 0.765 121.400 120.500 0.225 0.000 3.121 74 R HA 0.613 4.929 4.340 -0.040 0.000 0.242 74 R C -0.773 175.718 176.300 0.320 0.000 1.402 74 R CA -1.276 54.906 56.100 0.136 0.000 1.042 74 R CB 1.679 32.022 30.300 0.073 0.000 1.410 74 R HN 0.956 nan 8.270 nan 0.000 0.494 75 R N 0.587 121.238 120.500 0.252 0.000 3.179 75 R HA 0.136 4.453 4.340 -0.040 0.000 0.288 75 R C -0.409 176.005 176.300 0.190 0.000 1.263 75 R CA -0.299 55.956 56.100 0.258 0.000 1.013 75 R CB -0.309 30.121 30.300 0.217 0.000 1.379 75 R HN 0.691 nan 8.270 nan 0.000 0.367 76 E N 1.055 121.393 120.200 0.229 0.000 2.023 76 E HA -0.082 4.244 4.350 -0.040 0.000 0.196 76 E C 1.086 177.752 176.600 0.110 0.000 1.003 76 E CA 2.513 59.006 56.400 0.156 0.000 0.809 76 E CB 0.143 29.956 29.700 0.188 0.000 0.755 76 E HN 0.853 nan 8.360 nan 0.000 0.449 77 G N -1.228 107.636 108.800 0.108 0.000 4.335 77 G HA2 -0.079 3.857 3.960 -0.040 0.000 0.188 77 G HA3 -0.079 3.857 3.960 -0.040 0.000 0.188 77 G C 0.924 175.860 174.900 0.060 0.000 1.061 77 G CA 0.037 45.181 45.100 0.073 0.000 1.014 77 G HN -0.001 nan 8.290 nan 0.000 0.340 78 N N 0.213 118.944 118.700 0.052 0.000 2.428 78 N HA 0.250 4.967 4.740 -0.040 0.000 0.181 78 N C 0.646 176.168 175.510 0.019 0.000 1.028 78 N CA 0.269 53.336 53.050 0.029 0.000 0.877 78 N CB 0.429 38.927 38.487 0.019 0.000 1.064 78 N HN 0.190 nan 8.380 nan 0.000 0.434 79 I N 2.096 122.681 120.570 0.025 0.000 2.396 79 I HA 0.137 4.283 4.170 -0.040 0.000 0.289 79 I C 0.253 176.353 176.117 -0.029 0.000 1.056 79 I CA 0.092 61.363 61.300 -0.048 0.000 1.365 79 I CB 0.301 38.271 38.000 -0.050 0.000 1.407 79 I HN 0.208 nan 8.210 nan 0.000 0.509 80 Q N 5.528 125.266 119.800 -0.104 0.000 2.306 80 Q HA 0.424 4.740 4.340 -0.040 0.000 0.265 80 Q C -1.782 174.146 176.000 -0.120 0.000 1.022 80 Q CA -0.617 55.208 55.803 0.036 0.000 0.853 80 Q CB 1.971 30.765 28.738 0.094 0.000 1.327 80 Q HN 0.416 nan 8.270 nan 0.000 0.449 81 Y N 2.616 123.037 120.300 0.201 0.000 2.328 81 Y HA 0.377 4.904 4.550 -0.039 0.000 0.337 81 Y C -0.795 175.309 175.900 0.339 0.000 0.966 81 Y CA -0.838 57.398 58.100 0.227 0.000 1.136 81 Y CB 1.069 39.706 38.460 0.295 0.000 1.170 81 Y HN 0.486 nan 8.280 nan 0.000 0.470 82 L N 5.136 126.548 121.223 0.314 0.000 2.287 82 L HA 0.348 4.664 4.340 -0.040 0.000 0.280 82 L C -0.961 176.063 176.870 0.257 0.000 1.055 82 L CA -0.491 54.562 54.840 0.356 0.000 0.863 82 L CB -0.584 41.627 42.059 0.252 0.000 1.245 82 L HN 0.394 nan 8.230 nan 0.000 0.432 83 F N 4.702 124.660 119.950 0.013 0.000 2.502 83 F HA 0.331 4.834 4.527 -0.040 0.000 0.371 83 F C 0.364 176.154 175.800 -0.018 0.000 1.083 83 F CA 0.157 58.111 58.000 -0.077 0.000 1.174 83 F CB 0.097 38.983 39.000 -0.189 0.000 1.096 83 F HN 0.226 nan 8.300 nan 0.000 0.545 84 L N 1.948 123.267 121.223 0.160 0.000 2.327 84 L HA 0.400 4.716 4.340 -0.040 0.000 0.258 84 L C -0.113 176.887 176.870 0.217 0.000 1.024 84 L CA -1.232 53.668 54.840 0.101 0.000 0.825 84 L CB 2.122 44.241 42.059 0.099 0.000 1.386 84 L HN 0.458 nan 8.230 nan 0.000 0.417 85 E N 0.846 121.041 120.200 -0.008 0.000 2.384 85 E HA -0.009 4.317 4.350 -0.040 0.000 0.266 85 E C -1.587 175.163 176.600 0.250 0.000 1.012 85 E CA -0.238 56.273 56.400 0.184 0.000 0.901 85 E CB 0.721 30.406 29.700 -0.026 0.000 0.967 85 E HN 0.397 nan 8.360 nan 0.000 0.435 86 Y N 4.316 124.717 120.300 0.169 0.000 2.308 86 Y HA 0.323 4.851 4.550 -0.037 0.000 0.329 86 Y C -0.975 174.978 175.900 0.088 0.000 1.111 86 Y CA -1.319 56.843 58.100 0.104 0.000 1.179 86 Y CB 0.889 39.408 38.460 0.099 0.000 1.201 86 Y HN 0.552 nan 8.280 nan 0.000 0.483 87 C N 5.973 124.924 119.300 -0.582 0.000 2.409 87 C HA 0.206 4.642 4.460 -0.040 0.000 0.297 87 C C 1.535 176.057 174.990 -0.779 0.000 1.083 87 C CA -0.208 58.512 59.018 -0.496 0.000 1.515 87 C CB -0.967 26.648 27.740 -0.207 0.000 1.869 87 C HN 1.013 nan 8.230 nan 0.000 0.413 88 S N 2.264 117.422 115.700 -0.904 0.000 2.380 88 S HA -0.169 4.278 4.470 -0.040 0.000 0.229 88 S C 2.052 176.536 174.600 -0.192 0.000 1.043 88 S CA 1.964 59.863 58.200 -0.502 0.000 1.038 88 S CB -0.737 62.398 63.200 -0.108 0.000 0.872 88 S HN 0.939 nan 8.310 nan 0.000 0.456 89 G N 1.653 110.367 108.800 -0.144 0.000 2.507 89 G HA2 0.251 4.187 3.960 -0.040 0.000 0.221 89 G HA3 0.251 4.187 3.960 -0.040 0.000 0.221 89 G C 1.023 175.891 174.900 -0.054 0.000 1.119 89 G CA 0.732 45.796 45.100 -0.061 0.000 0.751 89 G HN 1.506 nan 8.290 nan 0.000 0.574 90 G N -0.752 107.997 108.800 -0.086 0.000 2.482 90 G HA2 -0.111 3.825 3.960 -0.040 0.000 0.214 90 G HA3 -0.111 3.825 3.960 -0.040 0.000 0.214 90 G C -0.493 174.378 174.900 -0.047 0.000 1.271 90 G CA -0.098 44.976 45.100 -0.043 0.000 0.944 90 G HN 0.574 nan 8.290 nan 0.000 0.568 91 E N -0.070 120.122 120.200 -0.013 0.000 2.214 91 E HA 0.504 4.830 4.350 -0.040 0.000 0.274 91 E C 1.250 177.826 176.600 -0.039 0.000 0.977 91 E CA -0.632 55.762 56.400 -0.009 0.000 0.827 91 E CB 2.167 31.908 29.700 0.069 0.000 1.130 91 E HN 0.577 nan 8.360 nan 0.000 0.394 92 L N 2.713 123.873 121.223 -0.104 0.000 2.127 92 L HA -0.172 4.145 4.340 -0.040 0.000 0.211 92 L C 1.797 178.640 176.870 -0.044 0.000 1.089 92 L CA 1.604 56.328 54.840 -0.193 0.000 0.757 92 L CB -0.536 41.364 42.059 -0.264 0.000 0.899 92 L HN 0.691 nan 8.230 nan 0.000 0.434 93 F N 0.803 120.693 119.950 -0.099 0.000 2.147 93 F HA -0.270 4.223 4.527 -0.058 0.000 0.301 93 F C 1.892 177.667 175.800 -0.042 0.000 1.084 93 F CA 2.044 60.009 58.000 -0.059 0.000 1.268 93 F CB -0.473 38.495 39.000 -0.054 0.000 1.009 93 F HN 0.253 nan 8.300 nan 0.000 0.486 94 D N -0.018 120.292 120.400 -0.150 0.000 2.323 94 D HA 0.022 4.638 4.640 -0.040 0.000 0.239 94 D C 1.236 177.441 176.300 -0.158 0.000 1.129 94 D CA 0.256 54.122 54.000 -0.224 0.000 0.865 94 D CB -0.004 40.756 40.800 -0.066 0.000 0.913 94 D HN 0.331 nan 8.370 nan 0.000 0.517 95 R N 0.102 120.522 120.500 -0.134 0.000 2.565 95 R HA 0.305 4.622 4.340 -0.040 0.000 0.347 95 R C 0.256 176.521 176.300 -0.059 0.000 1.010 95 R CA -0.190 55.880 56.100 -0.050 0.000 1.126 95 R CB 1.352 31.672 30.300 0.034 0.000 1.331 95 R HN 0.137 nan 8.270 nan 0.000 0.552 96 I N 1.870 122.347 120.570 -0.155 0.000 2.330 96 I HA 0.172 4.318 4.170 -0.040 0.000 0.289 96 I C 0.089 176.097 176.117 -0.181 0.000 1.001 96 I CA -0.958 60.257 61.300 -0.142 0.000 1.193 96 I CB 1.889 39.797 38.000 -0.154 0.000 1.345 96 I HN -0.198 nan 8.210 nan 0.000 0.461 97 E N 9.451 129.579 120.200 -0.120 0.000 2.259 97 E HA 0.289 4.615 4.350 -0.040 0.000 0.281 97 E C -2.444 174.087 176.600 -0.114 0.000 1.037 97 E CA -2.115 54.217 56.400 -0.114 0.000 0.854 97 E CB 0.834 30.488 29.700 -0.077 0.000 1.051 97 E HN 0.176 nan 8.360 nan 0.000 0.409 98 P HA -0.050 nan 4.420 nan 0.000 0.260 98 P C -0.460 176.791 177.300 -0.081 0.000 1.172 98 P CA 0.873 63.916 63.100 -0.095 0.000 0.760 98 P CB 0.284 31.938 31.700 -0.077 0.000 0.773 99 D N 1.863 122.210 120.400 -0.088 0.000 3.059 99 D HA -0.198 4.418 4.640 -0.040 0.000 0.213 99 D C 0.619 176.864 176.300 -0.092 0.000 1.144 99 D CA 0.997 54.942 54.000 -0.093 0.000 0.975 99 D CB -0.566 40.190 40.800 -0.074 0.000 1.125 99 D HN 0.206 nan 8.370 nan 0.000 0.412 100 I N -2.533 117.984 120.570 -0.089 0.000 3.878 100 I HA 0.412 4.558 4.170 -0.040 0.000 0.273 100 I C 2.023 178.090 176.117 -0.083 0.000 1.165 100 I CA 1.781 63.034 61.300 -0.079 0.000 1.360 100 I CB -0.069 37.893 38.000 -0.062 0.000 1.539 100 I HN 0.328 nan 8.210 nan 0.000 0.447 101 G N 2.497 111.248 108.800 -0.082 0.000 2.715 101 G HA2 -0.113 3.823 3.960 -0.040 0.000 0.221 101 G HA3 -0.113 3.823 3.960 -0.040 0.000 0.221 101 G C -0.250 174.624 174.900 -0.043 0.000 1.204 101 G CA 0.100 45.156 45.100 -0.073 0.000 1.063 101 G HN 0.394 nan 8.290 nan 0.000 0.586 102 M N -1.769 117.817 119.600 -0.023 0.000 2.603 102 M HA 0.675 5.131 4.480 -0.040 0.000 0.275 102 M C -3.287 173.014 176.300 0.002 0.000 1.226 102 M CA -1.679 53.622 55.300 0.002 0.000 0.870 102 M CB 1.519 34.147 32.600 0.048 0.000 1.716 102 M HN 0.348 nan 8.290 nan 0.000 0.482 103 P HA 0.069 nan 4.420 nan 0.000 0.262 103 P C 0.028 177.337 177.300 0.015 0.000 1.182 103 P CA 0.270 63.370 63.100 -0.000 0.000 0.761 103 P CB 0.569 32.262 31.700 -0.011 0.000 0.795 104 E N 4.496 124.718 120.200 0.036 0.000 2.147 104 E HA -0.225 4.101 4.350 -0.040 0.000 0.199 104 E C -0.788 175.874 176.600 0.103 0.000 1.005 104 E CA 1.716 58.175 56.400 0.098 0.000 0.810 104 E CB -0.938 28.844 29.700 0.137 0.000 0.736 104 E HN 0.460 nan 8.360 nan 0.000 0.460 105 P HA -0.139 nan 4.420 nan 0.000 0.215 105 P C 0.615 177.859 177.300 -0.092 0.000 1.153 105 P CA 1.332 64.412 63.100 -0.034 0.000 0.853 105 P CB 0.027 31.699 31.700 -0.046 0.000 0.788 106 D N -0.955 119.381 120.400 -0.107 0.000 2.219 106 D HA -0.073 4.543 4.640 -0.040 0.000 0.205 106 D C 1.892 178.092 176.300 -0.167 0.000 0.970 106 D CA 1.185 55.037 54.000 -0.246 0.000 0.851 106 D CB -0.257 40.419 40.800 -0.207 0.000 0.943 106 D HN 0.084 nan 8.370 nan 0.000 0.488 107 A N 1.017 123.856 122.820 0.031 0.000 1.873 107 A HA -0.206 4.090 4.320 -0.040 0.000 0.215 107 A C 2.164 179.860 177.584 0.187 0.000 1.186 107 A CA 1.461 53.596 52.037 0.164 0.000 0.616 107 A CB -0.661 18.434 19.000 0.158 0.000 0.823 107 A HN 0.185 nan 8.150 nan 0.000 0.442 108 Q N -0.369 119.487 119.800 0.095 0.000 2.096 108 Q HA -0.255 4.061 4.340 -0.040 0.000 0.204 108 Q C 2.335 178.069 176.000 -0.443 0.000 0.982 108 Q CA 1.970 57.608 55.803 -0.276 0.000 0.850 108 Q CB -0.188 28.223 28.738 -0.546 0.000 0.901 108 Q HN 0.674 nan 8.270 nan 0.000 0.422 109 R N -0.731 119.627 120.500 -0.236 0.000 2.070 109 R HA -0.152 4.164 4.340 -0.040 0.000 0.233 109 R C 2.062 178.368 176.300 0.010 0.000 1.137 109 R CA 1.757 57.778 56.100 -0.131 0.000 0.945 109 R CB -0.350 29.810 30.300 -0.233 0.000 0.845 109 R HN 0.255 nan 8.270 nan 0.000 0.430 110 F N -0.018 119.960 119.950 0.046 0.000 2.250 110 F HA -0.140 4.361 4.527 -0.044 0.000 0.301 110 F C 2.017 177.901 175.800 0.140 0.000 1.077 110 F CA 0.750 58.801 58.000 0.085 0.000 1.348 110 F CB -0.721 38.330 39.000 0.086 0.000 1.040 110 F HN 0.086 nan 8.300 nan 0.000 0.509 111 F N -0.024 120.011 119.950 0.141 0.000 2.259 111 F HA -0.137 4.334 4.527 -0.094 0.000 0.298 111 F C 2.658 178.540 175.800 0.136 0.000 1.088 111 F CA 1.414 59.486 58.000 0.121 0.000 1.358 111 F CB -0.548 38.534 39.000 0.136 0.000 1.040 111 F HN -0.038 nan 8.300 nan 0.000 0.505 112 H N 0.292 119.422 119.070 0.101 0.000 2.353 112 H HA -0.116 4.421 4.556 -0.031 0.000 0.300 112 H C 2.116 177.460 175.328 0.027 0.000 1.090 112 H CA 1.834 57.880 56.048 -0.003 0.000 1.327 112 H CB -0.587 29.121 29.762 -0.090 0.000 1.383 112 H HN 0.448 nan 8.280 nan 0.000 0.508 113 Q N -0.149 119.768 119.800 0.195 0.000 2.083 113 Q HA -0.081 4.235 4.340 -0.040 0.000 0.198 113 Q C 2.414 178.463 176.000 0.082 0.000 0.969 113 Q CA 0.762 56.658 55.803 0.156 0.000 0.838 113 Q CB -0.182 28.672 28.738 0.193 0.000 0.900 113 Q HN 0.204 nan 8.270 nan 0.000 0.436 114 L N 0.387 121.639 121.223 0.047 0.000 2.083 114 L HA -0.144 4.172 4.340 -0.040 0.000 0.209 114 L C 2.051 178.852 176.870 -0.115 0.000 1.083 114 L CA 1.684 56.507 54.840 -0.028 0.000 0.752 114 L CB -0.330 41.731 42.059 0.002 0.000 0.899 114 L HN 0.180 nan 8.230 nan 0.000 0.433 115 M N -0.701 118.788 119.600 -0.185 0.000 2.200 115 M HA -0.024 4.432 4.480 -0.040 0.000 0.265 115 M C 2.366 178.624 176.300 -0.071 0.000 1.066 115 M CA 1.499 56.684 55.300 -0.192 0.000 1.127 115 M CB -1.617 30.855 32.600 -0.214 0.000 1.379 115 M HN 0.434 nan 8.290 nan 0.000 0.420 116 A N 0.271 123.096 122.820 0.009 0.000 1.845 116 A HA -0.040 4.257 4.320 -0.040 0.000 0.215 116 A C 2.398 179.928 177.584 -0.090 0.000 1.195 116 A CA 2.115 54.181 52.037 0.047 0.000 0.616 116 A CB -1.569 17.524 19.000 0.155 0.000 0.832 116 A HN 0.481 nan 8.150 nan 0.000 0.443 117 G N -0.938 107.797 108.800 -0.109 0.000 2.432 117 G HA2 -0.076 3.860 3.960 -0.040 0.000 0.219 117 G HA3 -0.076 3.860 3.960 -0.040 0.000 0.219 117 G C 1.494 176.340 174.900 -0.091 0.000 1.135 117 G CA 1.266 46.239 45.100 -0.210 0.000 0.767 117 G HN 0.321 nan 8.290 nan 0.000 0.550 118 V N 0.191 120.032 119.914 -0.122 0.000 2.255 118 V HA -0.142 3.954 4.120 -0.040 0.000 0.243 118 V C 2.812 178.732 176.094 -0.291 0.000 1.038 118 V CA 1.490 63.657 62.300 -0.223 0.000 1.008 118 V CB -0.336 31.310 31.823 -0.295 0.000 0.645 118 V HN 0.250 nan 8.190 nan 0.000 0.449 119 V N -0.336 119.461 119.914 -0.196 0.000 2.278 119 V HA -0.370 3.726 4.120 -0.040 0.000 0.251 119 V C 2.249 178.351 176.094 0.013 0.000 1.062 119 V CA 2.983 65.236 62.300 -0.078 0.000 1.038 119 V CB -0.632 31.187 31.823 -0.006 0.000 0.646 119 V HN 0.712 nan 8.190 nan 0.000 0.447 120 Y N 0.648 120.873 120.300 -0.124 0.000 2.030 120 Y HA -0.273 4.251 4.550 -0.044 0.000 0.274 120 Y C 2.189 178.099 175.900 0.018 0.000 1.153 120 Y CA 2.488 60.530 58.100 -0.096 0.000 1.115 120 Y CB -0.848 37.383 38.460 -0.381 0.000 0.969 120 Y HN 0.294 nan 8.280 nan 0.000 0.488 121 L N -0.346 120.713 121.223 -0.274 0.000 1.997 121 L HA -0.377 3.939 4.340 -0.040 0.000 0.216 121 L C 2.615 179.506 176.870 0.033 0.000 1.074 121 L CA 2.174 56.903 54.840 -0.185 0.000 0.763 121 L CB -1.135 41.036 42.059 0.187 0.000 0.890 121 L HN 0.454 nan 8.230 nan 0.000 0.434 122 H N -0.859 118.242 119.070 0.051 0.000 2.390 122 H HA -0.167 4.364 4.556 -0.041 0.000 0.298 122 H C 2.268 177.632 175.328 0.060 0.000 1.106 122 H CA 0.574 56.739 56.048 0.195 0.000 1.297 122 H CB -0.195 29.691 29.762 0.206 0.000 1.375 122 H HN 0.479 nan 8.280 nan 0.000 0.509 123 G N 1.648 110.501 108.800 0.088 0.000 2.469 123 G HA2 -0.232 3.704 3.960 -0.040 0.000 0.219 123 G HA3 -0.232 3.704 3.960 -0.040 0.000 0.219 123 G C 1.446 176.293 174.900 -0.088 0.000 1.150 123 G CA 1.103 46.204 45.100 0.002 0.000 0.763 123 G HN 0.569 nan 8.290 nan 0.000 0.561 124 I N -2.158 118.300 120.570 -0.187 0.000 3.862 124 I HA 0.520 4.666 4.170 -0.040 0.000 0.328 124 I C 1.195 177.191 176.117 -0.202 0.000 1.474 124 I CA 0.040 61.227 61.300 -0.188 0.000 1.215 124 I CB -0.383 37.480 38.000 -0.228 0.000 1.183 124 I HN 0.149 nan 8.210 nan 0.000 0.413 125 G N 2.487 111.116 108.800 -0.284 0.000 2.341 125 G HA2 -0.265 3.672 3.960 -0.040 0.000 0.292 125 G HA3 -0.265 3.672 3.960 -0.040 0.000 0.292 125 G C -0.111 174.459 174.900 -0.550 0.000 1.021 125 G CA 0.436 45.109 45.100 -0.711 0.000 0.905 125 G HN 0.616 nan 8.290 nan 0.000 0.508 126 I N 0.044 120.608 120.570 -0.011 0.000 2.433 126 I HA 0.483 4.629 4.170 -0.040 0.000 0.292 126 I C 0.244 176.688 176.117 0.545 0.000 1.001 126 I CA -0.684 60.761 61.300 0.242 0.000 1.119 126 I CB 2.346 40.449 38.000 0.172 0.000 1.289 126 I HN 0.122 nan 8.210 nan 0.000 0.438 127 T N 3.574 118.432 114.554 0.506 0.000 2.797 127 T HA 0.240 4.566 4.350 -0.040 0.000 0.279 127 T C 0.797 175.667 174.700 0.284 0.000 0.991 127 T CA -0.286 62.035 62.100 0.368 0.000 0.979 127 T CB 0.928 69.868 68.868 0.121 0.000 0.943 127 T HN 0.608 nan 8.240 nan 0.000 0.444 128 H N 4.447 123.606 119.070 0.148 0.000 2.395 128 H HA 0.084 4.624 4.556 -0.028 0.000 0.299 128 H C 1.315 176.636 175.328 -0.012 0.000 1.070 128 H CA 1.637 57.675 56.048 -0.017 0.000 1.356 128 H CB 0.241 29.930 29.762 -0.122 0.000 1.401 128 H HN 0.788 nan 8.280 nan 0.000 0.524 129 R N -0.501 120.111 120.500 0.187 0.000 3.977 129 R HA -0.209 4.107 4.340 -0.040 0.000 0.428 129 R C -0.382 175.992 176.300 0.124 0.000 1.079 129 R CA 1.355 57.533 56.100 0.129 0.000 1.269 129 R CB -1.547 28.798 30.300 0.075 0.000 1.856 129 R HN 0.373 nan 8.270 nan 0.000 0.551 130 D N 0.061 120.588 120.400 0.212 0.000 3.118 130 D HA 0.254 4.870 4.640 -0.040 0.000 0.352 130 D C -0.317 176.050 176.300 0.112 0.000 1.498 130 D CA -0.285 53.793 54.000 0.129 0.000 0.759 130 D CB 0.296 41.120 40.800 0.039 0.000 1.251 130 D HN 0.162 nan 8.370 nan 0.000 0.504 131 I N 2.121 122.735 120.570 0.073 0.000 2.618 131 I HA 0.130 4.276 4.170 -0.040 0.000 0.284 131 I C 0.557 176.627 176.117 -0.077 0.000 1.146 131 I CA 0.698 61.940 61.300 -0.097 0.000 1.425 131 I CB 0.301 38.266 38.000 -0.057 0.000 1.383 131 I HN 0.132 nan 8.210 nan 0.000 0.562 132 K N 4.777 125.084 120.400 -0.155 0.000 2.685 132 K HA 0.334 4.630 4.320 -0.040 0.000 0.290 132 K C -2.958 173.567 176.600 -0.126 0.000 1.018 132 K CA -1.324 54.821 56.287 -0.236 0.000 0.860 132 K CB 0.956 32.962 32.500 -0.824 0.000 1.498 132 K HN -0.062 nan 8.250 nan 0.000 0.390 133 P HA -0.173 nan 4.420 nan 0.000 0.217 133 P C 0.056 177.348 177.300 -0.012 0.000 1.148 133 P CA 1.448 64.574 63.100 0.043 0.000 0.828 133 P CB 0.098 31.939 31.700 0.236 0.000 0.783 134 E N -1.386 118.728 120.200 -0.145 0.000 2.511 134 E HA -0.029 4.297 4.350 -0.040 0.000 0.196 134 E C 0.917 177.447 176.600 -0.117 0.000 1.066 134 E CA 0.518 56.819 56.400 -0.165 0.000 0.871 134 E CB -0.576 28.942 29.700 -0.304 0.000 0.863 134 E HN 0.313 nan 8.360 nan 0.000 0.520 135 N N -0.308 118.324 118.700 -0.113 0.000 2.159 135 N HA 0.134 4.850 4.740 -0.040 0.000 0.217 135 N C -0.561 174.895 175.510 -0.090 0.000 1.223 135 N CA 0.048 53.046 53.050 -0.085 0.000 0.896 135 N CB 1.079 39.524 38.487 -0.069 0.000 1.064 135 N HN 0.116 nan 8.380 nan 0.000 0.518 136 L N 2.012 123.178 121.223 -0.096 0.000 2.277 136 L HA 0.466 4.783 4.340 -0.040 0.000 0.284 136 L C -0.254 176.549 176.870 -0.110 0.000 1.028 136 L CA -0.344 54.433 54.840 -0.105 0.000 0.835 136 L CB 1.194 43.183 42.059 -0.117 0.000 1.215 136 L HN -0.223 nan 8.230 nan 0.000 0.425 137 L N 4.069 125.243 121.223 -0.082 0.000 2.399 137 L HA 0.584 4.901 4.340 -0.040 0.000 0.265 137 L C -0.312 176.492 176.870 -0.110 0.000 1.089 137 L CA -0.681 54.107 54.840 -0.087 0.000 0.802 137 L CB 1.419 43.445 42.059 -0.055 0.000 1.180 137 L HN 0.433 nan 8.230 nan 0.000 0.454 138 L N 0.810 121.965 121.223 -0.114 0.000 2.346 138 L HA 0.435 4.751 4.340 -0.040 0.000 0.274 138 L C -0.660 176.175 176.870 -0.059 0.000 1.007 138 L CA -0.842 53.952 54.840 -0.077 0.000 0.818 138 L CB 1.901 43.910 42.059 -0.083 0.000 1.284 138 L HN 0.649 nan 8.230 nan 0.000 0.424 139 D N 0.160 120.547 120.400 -0.021 0.000 2.560 139 D HA 0.154 4.770 4.640 -0.040 0.000 0.277 139 D C 0.983 177.273 176.300 -0.018 0.000 1.194 139 D CA -0.545 53.423 54.000 -0.052 0.000 1.092 139 D CB 0.412 41.197 40.800 -0.026 0.000 1.169 139 D HN 0.572 nan 8.370 nan 0.000 0.607 140 E N 0.822 121.013 120.200 -0.014 0.000 2.021 140 E HA -0.323 4.003 4.350 -0.040 0.000 0.200 140 E C 1.736 178.355 176.600 0.032 0.000 1.015 140 E CA 1.272 57.682 56.400 0.017 0.000 0.824 140 E CB -0.658 29.064 29.700 0.035 0.000 0.762 140 E HN 0.495 nan 8.360 nan 0.000 0.454 141 R N 0.834 121.356 120.500 0.037 0.000 2.357 141 R HA -0.029 4.288 4.340 -0.040 0.000 0.202 141 R C -0.203 176.133 176.300 0.059 0.000 1.047 141 R CA 0.744 56.868 56.100 0.040 0.000 1.034 141 R CB -0.244 30.078 30.300 0.036 0.000 0.875 141 R HN 0.224 nan 8.270 nan 0.000 0.473 142 D N 0.228 120.675 120.400 0.078 0.000 2.760 142 D HA -0.126 4.490 4.640 -0.040 0.000 0.244 142 D C -1.312 175.119 176.300 0.219 0.000 1.096 142 D CA 0.545 54.633 54.000 0.148 0.000 0.716 142 D CB -1.002 39.889 40.800 0.152 0.000 1.075 142 D HN 0.276 nan 8.370 nan 0.000 0.434 143 N N 0.802 119.594 118.700 0.154 0.000 2.392 143 N HA 0.365 5.081 4.740 -0.040 0.000 0.283 143 N C -0.095 175.498 175.510 0.138 0.000 1.003 143 N CA -0.679 52.471 53.050 0.167 0.000 0.892 143 N CB 1.782 40.328 38.487 0.099 0.000 1.193 143 N HN 0.221 nan 8.380 nan 0.000 0.487 144 L N 2.343 123.676 121.223 0.184 0.000 2.513 144 L HA 0.083 4.399 4.340 -0.040 0.000 0.272 144 L C -0.373 176.536 176.870 0.065 0.000 1.187 144 L CA 0.501 55.382 54.840 0.068 0.000 0.895 144 L CB 0.099 42.223 42.059 0.108 0.000 1.147 144 L HN 0.363 nan 8.230 nan 0.000 0.483 145 K N 6.407 126.823 120.400 0.026 0.000 2.545 145 K HA 0.441 4.737 4.320 -0.040 0.000 0.252 145 K C -0.865 175.765 176.600 0.049 0.000 0.948 145 K CA -0.576 55.749 56.287 0.063 0.000 0.827 145 K CB 1.844 34.382 32.500 0.064 0.000 1.128 145 K HN 0.490 nan 8.250 nan 0.000 0.429 146 I N 1.501 122.114 120.570 0.071 0.000 2.872 146 I HA -0.032 4.115 4.170 -0.040 0.000 0.291 146 I C 0.720 176.919 176.117 0.137 0.000 1.216 146 I CA 0.594 61.899 61.300 0.008 0.000 1.424 146 I CB 0.836 38.822 38.000 -0.022 0.000 1.351 146 I HN 0.549 nan 8.210 nan 0.000 0.592 147 S N 2.849 118.591 115.700 0.069 0.000 2.732 147 S HA 0.313 4.760 4.470 -0.040 0.000 0.293 147 S C -1.028 173.657 174.600 0.142 0.000 1.159 147 S CA -0.539 57.761 58.200 0.166 0.000 0.847 147 S CB 1.314 64.560 63.200 0.076 0.000 1.169 147 S HN 0.810 nan 8.310 nan 0.000 0.501 148 D N 0.327 120.802 120.400 0.125 0.000 3.845 148 D HA -0.168 4.448 4.640 -0.040 0.000 0.227 148 D C -0.623 175.587 176.300 -0.149 0.000 1.092 148 D CA 0.551 54.561 54.000 0.018 0.000 1.148 148 D CB -0.910 39.865 40.800 -0.043 0.000 0.803 148 D HN 0.460 nan 8.370 nan 0.000 0.395 149 F N 0.756 120.658 119.950 -0.080 0.000 2.645 149 F HA 0.286 4.797 4.527 -0.026 0.000 0.300 149 F C 2.282 178.012 175.800 -0.118 0.000 1.115 149 F CA 0.278 58.172 58.000 -0.177 0.000 1.355 149 F CB 0.498 39.446 39.000 -0.086 0.000 1.026 149 F HN 0.402 nan 8.300 nan 0.000 0.536 150 G N 0.164 109.005 108.800 0.068 0.000 2.475 150 G HA2 -0.220 3.716 3.960 -0.040 0.000 0.220 150 G HA3 -0.220 3.716 3.960 -0.040 0.000 0.220 150 G C 1.506 176.438 174.900 0.054 0.000 1.125 150 G CA 0.756 45.943 45.100 0.144 0.000 0.755 150 G HN 0.407 nan 8.290 nan 0.000 0.565 151 L N 0.386 121.588 121.223 -0.035 0.000 2.640 151 L HA 0.402 4.719 4.340 -0.040 0.000 0.230 151 L C 1.849 178.687 176.870 -0.053 0.000 1.123 151 L CA -0.397 54.417 54.840 -0.042 0.000 0.900 151 L CB 0.048 42.082 42.059 -0.042 0.000 1.146 151 L HN 0.248 nan 8.230 nan 0.000 0.484 152 A N -0.044 122.729 122.820 -0.078 0.000 2.364 152 A HA 0.409 4.705 4.320 -0.040 0.000 0.258 152 A C 0.369 177.991 177.584 0.064 0.000 1.131 152 A CA 0.632 52.672 52.037 0.005 0.000 0.800 152 A CB 0.481 19.573 19.000 0.153 0.000 1.086 152 A HN 0.164 nan 8.150 nan 0.000 0.508 153 T N -2.124 112.497 114.554 0.112 0.000 2.843 153 T HA 0.394 4.720 4.350 -0.040 0.000 0.337 153 T C -1.367 173.414 174.700 0.135 0.000 1.754 153 T CA -0.293 61.859 62.100 0.087 0.000 1.052 153 T CB 0.352 69.256 68.868 0.059 0.000 1.588 153 T HN 0.998 nan 8.240 nan 0.000 0.493 154 V N 5.133 125.086 119.914 0.066 0.000 2.546 154 V HA 0.492 4.588 4.120 -0.040 0.000 0.284 154 V C 0.767 176.907 176.094 0.077 0.000 1.050 154 V CA -0.095 62.222 62.300 0.028 0.000 0.981 154 V CB 0.594 32.391 31.823 -0.045 0.000 0.990 154 V HN 0.855 nan 8.190 nan 0.000 0.474 155 F N 1.983 121.932 119.950 -0.003 0.000 2.746 155 F HA 0.575 5.082 4.527 -0.034 0.000 0.320 155 F C 0.497 176.295 175.800 -0.003 0.000 1.097 155 F CA -0.741 57.244 58.000 -0.025 0.000 1.195 155 F CB 0.326 39.298 39.000 -0.046 0.000 1.056 155 F HN 0.374 nan 8.300 nan 0.000 0.562 156 R N 0.792 120.986 120.500 -0.509 0.000 2.518 156 R HA 0.405 4.721 4.340 -0.040 0.000 0.296 156 R C -2.503 173.720 176.300 -0.127 0.000 1.080 156 R CA -0.514 55.393 56.100 -0.323 0.000 0.922 156 R CB 0.975 30.956 30.300 -0.530 0.000 1.184 156 R HN 0.241 nan 8.270 nan 0.000 0.445 157 Y N 4.791 124.996 120.300 -0.158 0.000 2.354 157 Y HA 0.322 4.847 4.550 -0.041 0.000 0.330 157 Y C -0.585 175.267 175.900 -0.079 0.000 1.011 157 Y CA -0.851 57.180 58.100 -0.115 0.000 1.099 157 Y CB 1.466 39.871 38.460 -0.091 0.000 1.179 157 Y HN 0.832 nan 8.280 nan 0.000 0.442 158 N N 4.169 122.623 118.700 -0.409 0.000 2.783 158 N HA -0.280 4.436 4.740 -0.040 0.000 0.247 158 N C -0.818 174.618 175.510 -0.123 0.000 1.089 158 N CA 1.283 54.175 53.050 -0.265 0.000 0.690 158 N CB -1.483 36.901 38.487 -0.172 0.000 0.991 158 N HN 0.985 nan 8.380 nan 0.000 0.552 159 N N -0.822 117.809 118.700 -0.116 0.000 2.669 159 N HA -0.268 4.449 4.740 -0.040 0.000 0.266 159 N C -0.446 175.048 175.510 -0.027 0.000 1.024 159 N CA 0.868 53.880 53.050 -0.063 0.000 0.766 159 N CB -0.273 38.182 38.487 -0.052 0.000 0.898 159 N HN 0.395 nan 8.380 nan 0.000 0.548 160 R N 1.107 121.600 120.500 -0.013 0.000 2.549 160 R HA 0.235 4.551 4.340 -0.040 0.000 0.291 160 R C -0.907 175.412 176.300 0.031 0.000 1.164 160 R CA -0.664 55.445 56.100 0.015 0.000 0.973 160 R CB 1.046 31.357 30.300 0.018 0.000 1.210 160 R HN 0.353 nan 8.270 nan 0.000 0.422 161 E N 2.097 122.332 120.200 0.058 0.000 2.425 161 E HA 0.111 4.438 4.350 -0.040 0.000 0.258 161 E C -0.631 176.002 176.600 0.056 0.000 1.151 161 E CA -0.049 56.412 56.400 0.101 0.000 0.958 161 E CB 0.687 30.472 29.700 0.141 0.000 0.968 161 E HN 0.443 nan 8.360 nan 0.000 0.451 162 R N 4.570 125.115 120.500 0.073 0.000 2.629 162 R HA 0.217 4.534 4.340 -0.040 0.000 0.275 162 R C -0.783 175.483 176.300 -0.057 0.000 1.719 162 R CA -0.505 55.599 56.100 0.005 0.000 1.472 162 R CB 0.074 30.389 30.300 0.025 0.000 1.237 162 R HN 0.590 nan 8.270 nan 0.000 0.589 163 L N 3.022 124.149 121.223 -0.160 0.000 2.581 163 L HA -0.119 4.197 4.340 -0.040 0.000 0.299 163 L C 0.057 176.729 176.870 -0.330 0.000 1.261 163 L CA 0.429 55.087 54.840 -0.303 0.000 0.866 163 L CB -0.039 41.819 42.059 -0.334 0.000 1.113 163 L HN 0.317 nan 8.230 nan 0.000 0.514 164 L N 2.230 123.127 121.223 -0.544 0.000 2.332 164 L HA 0.344 4.660 4.340 -0.040 0.000 0.269 164 L C 0.434 176.692 176.870 -1.020 0.000 1.016 164 L CA 0.074 54.514 54.840 -0.666 0.000 0.809 164 L CB 1.443 43.145 42.059 -0.596 0.000 1.280 164 L HN 0.795 nan 8.230 nan 0.000 0.447 165 N N -1.215 117.123 118.700 -0.604 0.000 1.952 165 N HA 0.032 4.748 4.740 -0.040 0.000 0.231 165 N C -0.054 175.447 175.510 -0.015 0.000 1.378 165 N CA -0.347 52.509 53.050 -0.324 0.000 0.828 165 N CB 0.076 38.458 38.487 -0.174 0.000 1.097 165 N HN 0.369 nan 8.380 nan 0.000 0.476 166 K N 1.553 121.936 120.400 -0.028 0.000 2.412 166 K HA 0.150 4.446 4.320 -0.040 0.000 0.284 166 K C -0.449 176.249 176.600 0.162 0.000 1.046 166 K CA -0.130 56.187 56.287 0.049 0.000 0.999 166 K CB 0.388 32.893 32.500 0.009 0.000 0.941 166 K HN 0.167 nan 8.250 nan 0.000 0.474 167 M N 4.657 124.334 119.600 0.128 0.000 2.211 167 M HA 0.208 4.664 4.480 -0.040 0.000 0.356 167 M C -0.345 175.991 176.300 0.061 0.000 1.216 167 M CA -0.374 54.990 55.300 0.106 0.000 1.134 167 M CB 0.569 33.196 32.600 0.044 0.000 1.564 167 M HN 0.897 nan 8.290 nan 0.000 0.463 168 C N 0.642 119.972 119.300 0.050 0.000 3.068 168 C HA 0.889 5.325 4.460 -0.040 0.000 0.344 168 C C -0.126 174.883 174.990 0.032 0.000 1.223 168 C CA -0.096 58.941 59.018 0.032 0.000 1.153 168 C CB 0.641 28.401 27.740 0.033 0.000 1.396 168 C HN 1.278 nan 8.230 nan 0.000 0.485 169 G N 1.133 109.946 108.800 0.022 0.000 2.250 169 G HA2 0.481 4.418 3.960 -0.040 0.000 0.189 169 G HA3 0.481 4.418 3.960 -0.040 0.000 0.189 169 G C -0.720 174.190 174.900 0.016 0.000 1.298 169 G CA 0.207 45.323 45.100 0.027 0.000 1.246 169 G HN 1.889 nan 8.290 nan 0.000 0.513 170 T N 1.451 116.028 114.554 0.038 0.000 2.879 170 T HA 0.540 4.867 4.350 -0.040 0.000 0.290 170 T C 1.642 176.426 174.700 0.141 0.000 0.993 170 T CA -0.281 61.846 62.100 0.045 0.000 0.975 170 T CB 1.726 70.563 68.868 -0.052 0.000 0.981 170 T HN 0.592 nan 8.240 nan 0.000 0.439 171 L N 2.705 123.996 121.223 0.112 0.000 2.010 171 L HA -0.110 4.206 4.340 -0.040 0.000 0.219 171 L C -0.834 176.169 176.870 0.222 0.000 1.077 171 L CA 1.804 56.719 54.840 0.126 0.000 0.773 171 L CB -1.079 41.030 42.059 0.084 0.000 0.892 171 L HN 0.474 nan 8.230 nan 0.000 0.436 172 P HA -0.061 nan 4.420 nan 0.000 0.256 172 P C -0.271 177.098 177.300 0.115 0.000 1.335 172 P CA 1.048 64.288 63.100 0.233 0.000 0.808 172 P CB 0.002 31.793 31.700 0.152 0.000 1.305 173 Y N -3.657 116.747 120.300 0.173 0.000 2.459 173 Y HA 0.148 4.655 4.550 -0.071 0.000 0.271 173 Y C 0.984 177.071 175.900 0.312 0.000 1.063 173 Y CA -0.440 57.782 58.100 0.203 0.000 1.216 173 Y CB 0.092 38.610 38.460 0.098 0.000 1.335 173 Y HN -0.278 nan 8.280 nan 0.000 0.550 174 V N 1.799 121.911 119.914 0.330 0.000 2.811 174 V HA 0.612 4.708 4.120 -0.040 0.000 0.302 174 V C 0.458 176.491 176.094 -0.103 0.000 1.063 174 V CA -0.452 61.918 62.300 0.116 0.000 1.088 174 V CB 0.743 32.559 31.823 -0.012 0.000 0.982 174 V HN 0.242 nan 8.190 nan 0.000 0.485 175 A N 7.989 130.529 122.820 -0.467 0.000 2.351 175 A HA 0.550 4.846 4.320 -0.040 0.000 0.257 175 A C -1.076 175.922 177.584 -0.977 0.000 1.087 175 A CA -0.764 50.482 52.037 -1.318 0.000 0.798 175 A CB 0.185 18.675 19.000 -0.850 0.000 1.033 175 A HN 0.802 nan 8.150 nan 0.000 0.488 176 P HA -0.255 nan 4.420 nan 0.000 0.215 176 P C 1.048 178.049 177.300 -0.500 0.000 1.153 176 P CA 1.772 64.440 63.100 -0.720 0.000 0.853 176 P CB -0.041 31.269 31.700 -0.649 0.000 0.788 177 E N 0.532 120.448 120.200 -0.473 0.000 2.171 177 E HA -0.195 4.132 4.350 -0.040 0.000 0.197 177 E C 2.057 178.379 176.600 -0.463 0.000 0.997 177 E CA 1.058 57.247 56.400 -0.352 0.000 0.810 177 E CB -1.449 28.101 29.700 -0.250 0.000 0.738 177 E HN 0.234 nan 8.360 nan 0.000 0.467 178 L N -0.050 120.765 121.223 -0.680 0.000 2.353 178 L HA -0.146 4.170 4.340 -0.040 0.000 0.220 178 L C 2.111 178.780 176.870 -0.334 0.000 1.133 178 L CA 0.818 55.231 54.840 -0.712 0.000 0.798 178 L CB -0.134 41.542 42.059 -0.639 0.000 0.922 178 L HN 0.118 nan 8.230 nan 0.000 0.445 179 L N -1.696 119.356 121.223 -0.285 0.000 2.425 179 L HA 0.034 4.350 4.340 -0.040 0.000 0.215 179 L C 2.104 178.896 176.870 -0.130 0.000 1.065 179 L CA 1.144 55.873 54.840 -0.185 0.000 0.842 179 L CB -0.507 41.430 42.059 -0.204 0.000 1.033 179 L HN 0.110 nan 8.230 nan 0.000 0.474 180 K N -0.995 119.322 120.400 -0.139 0.000 2.361 180 K HA 0.113 4.410 4.320 -0.040 0.000 0.194 180 K C 0.514 177.088 176.600 -0.043 0.000 1.032 180 K CA 0.093 56.330 56.287 -0.083 0.000 1.048 180 K CB 0.556 33.005 32.500 -0.085 0.000 0.842 180 K HN -0.037 nan 8.250 nan 0.000 0.526 181 R N -0.487 119.993 120.500 -0.033 0.000 2.875 181 R HA 0.338 4.654 4.340 -0.040 0.000 0.251 181 R C 0.831 177.189 176.300 0.096 0.000 1.123 181 R CA -0.582 55.544 56.100 0.043 0.000 1.064 181 R CB 0.690 31.048 30.300 0.096 0.000 1.205 181 R HN -0.127 nan 8.270 nan 0.000 0.503 182 R N 0.510 121.068 120.500 0.097 0.000 2.072 182 R HA 0.264 4.580 4.340 -0.040 0.000 0.214 182 R C -0.246 176.108 176.300 0.089 0.000 1.168 182 R CA 1.003 57.148 56.100 0.075 0.000 1.020 182 R CB -0.115 30.198 30.300 0.022 0.000 0.914 182 R HN 0.590 nan 8.270 nan 0.000 0.449 183 E N 0.235 120.462 120.200 0.045 0.000 2.277 183 E HA 0.507 4.833 4.350 -0.040 0.000 0.266 183 E C -1.067 175.537 176.600 0.006 0.000 0.901 183 E CA -0.718 55.603 56.400 -0.131 0.000 0.782 183 E CB 2.137 31.732 29.700 -0.176 0.000 1.228 183 E HN -0.025 nan 8.360 nan 0.000 0.424 184 F N -1.961 117.936 119.950 -0.089 0.000 2.641 184 F HA 0.429 4.936 4.527 -0.035 0.000 0.308 184 F C -0.641 175.093 175.800 -0.109 0.000 1.105 184 F CA -1.333 56.627 58.000 -0.066 0.000 0.964 184 F CB 0.437 39.408 39.000 -0.048 0.000 1.294 184 F HN 0.324 nan 8.300 nan 0.000 0.442 185 H N 1.102 120.218 119.070 0.077 0.000 2.897 185 H HA 0.452 4.983 4.556 -0.042 0.000 0.347 185 H C 0.928 176.231 175.328 -0.042 0.000 1.068 185 H CA 0.924 56.955 56.048 -0.028 0.000 1.426 185 H CB 1.565 31.316 29.762 -0.019 0.000 1.410 185 H HN 0.902 nan 8.280 nan 0.000 0.597 186 A N 3.166 125.883 122.820 -0.173 0.000 1.898 186 A HA -0.158 4.138 4.320 -0.040 0.000 0.216 186 A C 2.022 179.368 177.584 -0.396 0.000 1.181 186 A CA 1.522 53.350 52.037 -0.350 0.000 0.620 186 A CB -0.261 18.275 19.000 -0.774 0.000 0.819 186 A HN 0.880 nan 8.150 nan 0.000 0.442 187 E N -0.532 119.343 120.200 -0.542 0.000 2.077 187 E HA -0.128 4.198 4.350 -0.040 0.000 0.193 187 E C -0.717 175.880 176.600 -0.005 0.000 0.989 187 E CA 1.298 57.459 56.400 -0.399 0.000 0.800 187 E CB -0.793 28.689 29.700 -0.364 0.000 0.746 187 E HN 0.472 nan 8.360 nan 0.000 0.452 188 P HA -0.086 nan 4.420 nan 0.000 0.226 188 P C 1.146 178.542 177.300 0.160 0.000 1.153 188 P CA 0.709 63.882 63.100 0.121 0.000 0.777 188 P CB 0.199 31.961 31.700 0.103 0.000 0.794 189 V N -0.010 119.976 119.914 0.121 0.000 2.453 189 V HA -0.172 3.924 4.120 -0.040 0.000 0.247 189 V C 1.915 178.131 176.094 0.204 0.000 1.048 189 V CA 1.858 64.226 62.300 0.113 0.000 1.049 189 V CB -0.882 30.989 31.823 0.079 0.000 0.672 189 V HN 0.119 nan 8.190 nan 0.000 0.457 190 D N -0.098 120.427 120.400 0.208 0.000 2.183 190 D HA -0.081 4.535 4.640 -0.040 0.000 0.203 190 D C 2.171 178.614 176.300 0.239 0.000 0.969 190 D CA 0.968 55.111 54.000 0.238 0.000 0.842 190 D CB 0.079 41.070 40.800 0.317 0.000 0.957 190 D HN 0.292 nan 8.370 nan 0.000 0.484 191 V N 0.978 121.046 119.914 0.257 0.000 2.358 191 V HA -0.183 3.913 4.120 -0.040 0.000 0.246 191 V C 2.195 178.457 176.094 0.279 0.000 1.047 191 V CA 1.179 63.621 62.300 0.238 0.000 1.035 191 V CB -0.411 31.545 31.823 0.223 0.000 0.658 191 V HN 0.400 nan 8.190 nan 0.000 0.452 192 W N 1.652 123.027 121.300 0.125 0.000 2.358 192 W HA -0.223 4.454 4.660 0.027 0.000 0.303 192 W C 2.718 179.308 176.519 0.119 0.000 1.208 192 W CA 2.355 59.774 57.345 0.124 0.000 1.274 192 W CB -0.502 29.024 29.460 0.109 0.000 1.138 192 W HN 0.506 nan 8.180 nan 0.000 0.515 193 S N -0.097 115.857 115.700 0.424 0.000 2.402 193 S HA -0.203 4.243 4.470 -0.040 0.000 0.229 193 S C 1.970 176.689 174.600 0.199 0.000 1.021 193 S CA 1.484 59.880 58.200 0.328 0.000 0.974 193 S CB -1.228 62.157 63.200 0.309 0.000 0.800 193 S HN 0.255 nan 8.310 nan 0.000 0.484 194 C N 1.695 121.105 119.300 0.183 0.000 2.450 194 C HA 0.233 4.669 4.460 -0.040 0.000 0.279 194 C C 3.014 178.121 174.990 0.196 0.000 1.335 194 C CA 0.197 59.340 59.018 0.208 0.000 1.749 194 C CB -1.743 26.130 27.740 0.222 0.000 1.963 194 C HN 0.777 nan 8.230 nan 0.000 0.501 195 G N 0.740 109.582 108.800 0.071 0.000 2.402 195 G HA2 -0.126 3.810 3.960 -0.040 0.000 0.216 195 G HA3 -0.126 3.810 3.960 -0.040 0.000 0.216 195 G C 1.394 176.133 174.900 -0.269 0.000 1.162 195 G CA 0.616 45.652 45.100 -0.106 0.000 0.777 195 G HN 0.372 nan 8.290 nan 0.000 0.539 196 I N 1.058 121.427 120.570 -0.335 0.000 2.394 196 I HA -0.073 4.073 4.170 -0.040 0.000 0.251 196 I C 2.780 178.700 176.117 -0.328 0.000 1.136 196 I CA 0.660 61.683 61.300 -0.461 0.000 1.425 196 I CB -0.731 36.943 38.000 -0.543 0.000 1.079 196 I HN 0.025 nan 8.210 nan 0.000 0.425 197 V N 0.546 120.404 119.914 -0.094 0.000 2.809 197 V HA -0.175 3.921 4.120 -0.040 0.000 0.256 197 V C 2.311 178.384 176.094 -0.035 0.000 1.080 197 V CA 0.767 63.082 62.300 0.024 0.000 1.102 197 V CB -0.370 31.547 31.823 0.157 0.000 0.705 197 V HN 0.294 nan 8.190 nan 0.000 0.475 198 L N 0.067 121.222 121.223 -0.112 0.000 2.217 198 L HA -0.053 4.263 4.340 -0.040 0.000 0.211 198 L C 2.323 179.026 176.870 -0.278 0.000 1.107 198 L CA 2.101 56.798 54.840 -0.238 0.000 0.783 198 L CB -0.830 40.934 42.059 -0.492 0.000 0.919 198 L HN 0.321 nan 8.230 nan 0.000 0.442 199 T N -0.409 113.958 114.554 -0.311 0.000 2.857 199 T HA -0.037 4.289 4.350 -0.040 0.000 0.266 199 T C 1.933 176.439 174.700 -0.324 0.000 1.048 199 T CA 1.059 62.940 62.100 -0.364 0.000 1.139 199 T CB -0.379 68.188 68.868 -0.501 0.000 0.874 199 T HN 0.460 nan 8.240 nan 0.000 0.455 200 A N 1.917 124.580 122.820 -0.262 0.000 1.877 200 A HA -0.010 4.286 4.320 -0.040 0.000 0.216 200 A C 2.328 179.836 177.584 -0.126 0.000 1.186 200 A CA 1.338 53.266 52.037 -0.182 0.000 0.620 200 A CB -0.685 18.268 19.000 -0.078 0.000 0.822 200 A HN 0.435 nan 8.150 nan 0.000 0.443 201 M N -0.938 118.609 119.600 -0.088 0.000 2.279 201 M HA -0.039 4.417 4.480 -0.040 0.000 0.264 201 M C 1.593 177.847 176.300 -0.077 0.000 1.062 201 M CA 1.160 56.437 55.300 -0.038 0.000 1.099 201 M CB -0.344 32.274 32.600 0.030 0.000 1.394 201 M HN 0.345 nan 8.290 nan 0.000 0.426 202 L N -1.436 119.698 121.223 -0.149 0.000 2.556 202 L HA 0.185 4.501 4.340 -0.040 0.000 0.226 202 L C 1.841 178.607 176.870 -0.174 0.000 1.089 202 L CA 0.049 54.789 54.840 -0.166 0.000 0.864 202 L CB 0.019 41.935 42.059 -0.239 0.000 1.067 202 L HN 0.171 nan 8.230 nan 0.000 0.477 203 A N -1.078 121.617 122.820 -0.209 0.000 2.600 203 A HA 0.454 4.750 4.320 -0.040 0.000 0.252 203 A C 1.469 178.934 177.584 -0.197 0.000 1.200 203 A CA 0.454 52.356 52.037 -0.224 0.000 0.981 203 A CB 0.241 19.040 19.000 -0.334 0.000 1.207 203 A HN 0.284 nan 8.150 nan 0.000 0.577 204 G N 0.824 109.524 108.800 -0.166 0.000 2.296 204 G HA2 -0.237 3.700 3.960 -0.040 0.000 0.282 204 G HA3 -0.237 3.700 3.960 -0.040 0.000 0.282 204 G C -0.084 174.728 174.900 -0.146 0.000 1.014 204 G CA 1.271 46.289 45.100 -0.137 0.000 0.812 204 G HN 1.368 nan 8.290 nan 0.000 0.508 205 E N -1.560 118.518 120.200 -0.202 0.000 2.423 205 E HA 0.652 4.978 4.350 -0.040 0.000 0.280 205 E C -0.740 175.675 176.600 -0.308 0.000 1.030 205 E CA -1.424 54.849 56.400 -0.212 0.000 0.812 205 E CB 0.803 30.367 29.700 -0.226 0.000 1.313 205 E HN 0.134 nan 8.360 nan 0.000 0.456 206 L N 2.880 123.930 121.223 -0.289 0.000 2.260 206 L HA 0.296 4.612 4.340 -0.040 0.000 0.289 206 L C -1.322 175.231 176.870 -0.529 0.000 1.057 206 L CA -1.898 52.690 54.840 -0.421 0.000 0.811 206 L CB 0.966 42.850 42.059 -0.292 0.000 1.184 206 L HN 0.629 nan 8.230 nan 0.000 0.429 207 P HA -0.191 nan 4.420 nan 0.000 0.218 207 P C -0.457 176.593 177.300 -0.418 0.000 1.165 207 P CA 1.827 64.388 63.100 -0.899 0.000 0.922 207 P CB -0.006 30.781 31.700 -1.521 0.000 0.794 208 W N -2.445 118.814 121.300 -0.069 0.000 3.047 208 W HA 0.474 5.131 4.660 -0.007 0.000 0.341 208 W C 0.248 176.760 176.519 -0.012 0.000 1.225 208 W CA -0.856 56.493 57.345 0.007 0.000 1.150 208 W CB -0.430 29.095 29.460 0.108 0.000 1.470 208 W HN -0.380 nan 8.180 nan 0.000 0.578 209 D N 0.388 120.984 120.400 0.326 0.000 2.269 209 D HA -0.053 4.563 4.640 -0.040 0.000 0.208 209 D C 0.204 176.654 176.300 0.250 0.000 0.963 209 D CA 1.225 55.349 54.000 0.206 0.000 0.864 209 D CB 0.328 41.206 40.800 0.130 0.000 0.936 209 D HN 0.546 nan 8.370 nan 0.000 0.505 210 Q N -1.664 118.331 119.800 0.325 0.000 2.666 210 Q HA 0.218 4.534 4.340 -0.040 0.000 0.276 210 Q C -2.985 172.829 176.000 -0.310 0.000 0.952 210 Q CA -1.290 54.593 55.803 0.134 0.000 0.850 210 Q CB 1.545 30.287 28.738 0.006 0.000 1.512 210 Q HN -0.259 nan 8.270 nan 0.000 0.395 211 P HA -0.046 nan 4.420 nan 0.000 0.271 211 P C -0.076 176.519 177.300 -1.175 0.000 1.535 211 P CA 0.327 62.577 63.100 -1.416 0.000 0.820 211 P CB 0.005 31.123 31.700 -0.971 0.000 1.606 212 S N 0.718 116.057 115.700 -0.601 0.000 2.533 212 S HA 0.008 4.454 4.470 -0.040 0.000 0.282 212 S C 1.226 175.735 174.600 -0.151 0.000 1.304 212 S CA -0.238 57.779 58.200 -0.304 0.000 1.063 212 S CB 0.026 63.136 63.200 -0.149 0.000 0.881 212 S HN -0.015 nan 8.310 nan 0.000 0.493 213 D N 3.003 123.379 120.400 -0.041 0.000 2.389 213 D HA -0.103 4.513 4.640 -0.040 0.000 0.221 213 D C 1.730 178.082 176.300 0.086 0.000 0.974 213 D CA 1.592 55.662 54.000 0.116 0.000 0.923 213 D CB 0.010 40.845 40.800 0.058 0.000 0.892 213 D HN 0.570 nan 8.370 nan 0.000 0.518 214 S N -1.809 113.914 115.700 0.039 0.000 2.497 214 S HA 0.035 4.481 4.470 -0.040 0.000 0.218 214 S C 1.178 175.812 174.600 0.056 0.000 1.023 214 S CA -0.482 57.741 58.200 0.038 0.000 0.913 214 S CB -0.455 62.754 63.200 0.015 0.000 0.800 214 S HN 0.261 nan 8.310 nan 0.000 0.505 215 C N 3.708 123.043 119.300 0.058 0.000 2.662 215 C HA 0.236 4.673 4.460 -0.040 0.000 0.402 215 C C 2.087 177.162 174.990 0.143 0.000 1.397 215 C CA -0.004 59.069 59.018 0.090 0.000 1.575 215 C CB -0.702 27.081 27.740 0.072 0.000 2.406 215 C HN 0.697 nan 8.230 nan 0.000 0.609 216 Q N 3.388 123.260 119.800 0.121 0.000 2.133 216 Q HA -0.216 4.101 4.340 -0.040 0.000 0.208 216 Q C 1.720 177.822 176.000 0.171 0.000 0.991 216 Q CA 2.501 58.377 55.803 0.121 0.000 0.867 216 Q CB 0.000 28.797 28.738 0.098 0.000 0.911 216 Q HN 0.884 nan 8.270 nan 0.000 0.417 217 E N -1.442 118.898 120.200 0.233 0.000 2.150 217 E HA -0.142 4.185 4.350 -0.040 0.000 0.193 217 E C 1.468 178.362 176.600 0.490 0.000 0.985 217 E CA 1.119 57.719 56.400 0.333 0.000 0.814 217 E CB -0.429 29.479 29.700 0.348 0.000 0.752 217 E HN 0.532 nan 8.360 nan 0.000 0.466 218 Y N 0.675 121.121 120.300 0.243 0.000 2.337 218 Y HA -0.044 4.478 4.550 -0.047 0.000 0.293 218 Y C 1.942 177.896 175.900 0.090 0.000 1.123 218 Y CA 1.058 59.178 58.100 0.035 0.000 1.201 218 Y CB -0.020 38.148 38.460 -0.487 0.000 1.011 218 Y HN -0.078 nan 8.280 nan 0.000 0.545 219 S N 0.074 115.798 115.700 0.039 0.000 2.402 219 S HA -0.148 4.298 4.470 -0.040 0.000 0.229 219 S C 1.379 175.951 174.600 -0.047 0.000 1.021 219 S CA 1.294 59.454 58.200 -0.067 0.000 0.974 219 S CB -0.224 62.983 63.200 0.012 0.000 0.800 219 S HN 0.521 nan 8.310 nan 0.000 0.484 220 D N 0.184 120.626 120.400 0.070 0.000 2.269 220 D HA -0.055 4.561 4.640 -0.040 0.000 0.208 220 D C 1.376 177.712 176.300 0.060 0.000 0.963 220 D CA 0.434 54.472 54.000 0.063 0.000 0.864 220 D CB -0.106 40.768 40.800 0.124 0.000 0.936 220 D HN 0.581 nan 8.370 nan 0.000 0.505 221 W N 1.825 123.102 121.300 -0.038 0.000 2.576 221 W HA 0.005 4.673 4.660 0.014 0.000 0.270 221 W C 1.156 177.512 176.519 -0.271 0.000 1.255 221 W CA 0.403 57.645 57.345 -0.171 0.000 1.314 221 W CB 0.166 29.660 29.460 0.057 0.000 1.101 221 W HN -0.151 nan 8.180 nan 0.000 0.595 222 K N 0.830 121.016 120.400 -0.356 0.000 2.439 222 K HA -0.073 4.223 4.320 -0.040 0.000 0.197 222 K C 0.346 176.743 176.600 -0.338 0.000 1.041 222 K CA 0.835 56.861 56.287 -0.435 0.000 0.970 222 K CB -0.039 32.212 32.500 -0.417 0.000 0.773 222 K HN 0.258 nan 8.250 nan 0.000 0.479 223 E N 1.166 121.198 120.200 -0.279 0.000 2.723 223 E HA 0.069 4.395 4.350 -0.040 0.000 0.219 223 E C -0.722 175.734 176.600 -0.241 0.000 1.060 223 E CA -0.206 56.070 56.400 -0.208 0.000 1.291 223 E CB 0.512 30.138 29.700 -0.123 0.000 1.265 223 E HN -0.019 nan 8.360 nan 0.000 0.438 224 K N 1.018 121.202 120.400 -0.359 0.000 3.196 224 K HA -0.236 4.060 4.320 -0.040 0.000 0.261 224 K C -0.178 176.258 176.600 -0.273 0.000 0.872 224 K CA 0.881 56.961 56.287 -0.345 0.000 0.645 224 K CB -1.113 31.241 32.500 -0.243 0.000 1.433 224 K HN 0.333 nan 8.250 nan 0.000 0.471 225 K N 0.756 120.962 120.400 -0.323 0.000 3.173 225 K HA 0.015 4.311 4.320 -0.040 0.000 0.255 225 K C 1.239 177.567 176.600 -0.453 0.000 1.235 225 K CA 0.330 56.307 56.287 -0.517 0.000 1.250 225 K CB -0.047 32.132 32.500 -0.535 0.000 1.382 225 K HN 0.294 nan 8.250 nan 0.000 0.421 226 T N -1.738 112.685 114.554 -0.219 0.000 3.118 226 T HA -0.182 4.145 4.350 -0.040 0.000 0.269 226 T C 1.266 176.038 174.700 0.120 0.000 1.166 226 T CA 0.543 62.654 62.100 0.018 0.000 1.073 226 T CB -0.592 68.291 68.868 0.026 0.000 0.884 226 T HN 0.438 nan 8.240 nan 0.000 0.550 227 Y N 0.032 120.414 120.300 0.137 0.000 2.487 227 Y HA 0.717 5.246 4.550 -0.035 0.000 0.339 227 Y C -0.033 175.938 175.900 0.118 0.000 1.191 227 Y CA -2.339 55.824 58.100 0.105 0.000 1.279 227 Y CB -0.999 37.499 38.460 0.064 0.000 1.122 227 Y HN 0.195 nan 8.280 nan 0.000 0.500 228 L N 0.340 121.683 121.223 0.201 0.000 2.479 228 L HA 0.416 4.733 4.340 -0.040 0.000 0.255 228 L C -0.729 176.203 176.870 0.102 0.000 1.026 228 L CA -0.900 54.050 54.840 0.184 0.000 0.842 228 L CB 2.042 44.184 42.059 0.137 0.000 1.444 228 L HN 0.141 nan 8.230 nan 0.000 0.409 229 N N 2.852 121.544 118.700 -0.014 0.000 2.441 229 N HA 0.143 4.859 4.740 -0.040 0.000 0.251 229 N C -1.924 173.317 175.510 -0.449 0.000 1.242 229 N CA -0.726 52.207 53.050 -0.194 0.000 0.898 229 N CB 0.705 39.101 38.487 -0.152 0.000 1.100 229 N HN 0.484 nan 8.380 nan 0.000 0.443 230 P HA -0.019 nan 4.420 nan 0.000 0.251 230 P C 0.274 177.238 177.300 -0.560 0.000 1.223 230 P CA 0.467 63.145 63.100 -0.703 0.000 0.796 230 P CB 0.037 31.238 31.700 -0.832 0.000 1.068 231 W N 1.803 123.040 121.300 -0.105 0.000 2.341 231 W HA -0.104 4.511 4.660 -0.075 0.000 0.283 231 W C 2.308 178.797 176.519 -0.050 0.000 1.215 231 W CA 0.463 57.762 57.345 -0.076 0.000 1.211 231 W CB -0.904 28.570 29.460 0.024 0.000 1.131 231 W HN -0.039 nan 8.180 nan 0.000 0.552 232 K N 2.045 122.504 120.400 0.098 0.000 2.155 232 K HA -0.132 4.164 4.320 -0.040 0.000 0.203 232 K C 1.356 177.962 176.600 0.011 0.000 1.052 232 K CA 1.274 57.605 56.287 0.072 0.000 0.948 232 K CB -0.230 32.311 32.500 0.069 0.000 0.728 232 K HN 0.115 nan 8.250 nan 0.000 0.448 233 K N 0.315 120.686 120.400 -0.048 0.000 2.432 233 K HA 0.162 4.458 4.320 -0.040 0.000 0.196 233 K C 0.526 177.084 176.600 -0.070 0.000 1.038 233 K CA 0.254 56.500 56.287 -0.067 0.000 0.986 233 K CB 0.177 32.611 32.500 -0.110 0.000 0.782 233 K HN 0.140 nan 8.250 nan 0.000 0.485 234 I N 0.836 121.369 120.570 -0.062 0.000 2.488 234 I HA 0.037 4.183 4.170 -0.040 0.000 0.299 234 I C 0.197 176.284 176.117 -0.051 0.000 0.984 234 I CA -0.781 60.469 61.300 -0.082 0.000 1.250 234 I CB 1.091 39.041 38.000 -0.084 0.000 1.389 234 I HN 0.059 nan 8.210 nan 0.000 0.488 235 D N 3.142 123.491 120.400 -0.085 0.000 2.302 235 D HA 0.020 4.636 4.640 -0.040 0.000 0.248 235 D C 1.214 177.483 176.300 -0.053 0.000 1.094 235 D CA -0.019 53.953 54.000 -0.047 0.000 0.897 235 D CB 1.504 42.285 40.800 -0.031 0.000 1.200 235 D HN 0.676 nan 8.370 nan 0.000 0.429 236 S N 3.310 119.012 115.700 0.002 0.000 2.392 236 S HA -0.270 4.177 4.470 -0.040 0.000 0.232 236 S C 1.910 176.519 174.600 0.015 0.000 1.041 236 S CA 1.424 59.638 58.200 0.025 0.000 1.026 236 S CB -0.375 62.853 63.200 0.046 0.000 0.845 236 S HN 0.566 nan 8.310 nan 0.000 0.465 237 A N 3.792 126.625 122.820 0.021 0.000 1.829 237 A HA 0.023 4.320 4.320 -0.040 0.000 0.216 237 A C 0.543 178.088 177.584 -0.065 0.000 1.207 237 A CA 1.589 53.671 52.037 0.074 0.000 0.622 237 A CB -1.870 17.253 19.000 0.205 0.000 0.846 237 A HN 0.619 nan 8.150 nan 0.000 0.447 238 P HA -0.134 nan 4.420 nan 0.000 0.221 238 P C 1.451 178.462 177.300 -0.481 0.000 1.145 238 P CA 1.098 63.588 63.100 -1.016 0.000 0.795 238 P CB -0.117 30.530 31.700 -1.754 0.000 0.775 239 L N -0.090 120.990 121.223 -0.239 0.000 2.217 239 L HA 0.080 4.396 4.340 -0.040 0.000 0.211 239 L C 2.470 179.347 176.870 0.012 0.000 1.107 239 L CA 1.452 56.235 54.840 -0.096 0.000 0.783 239 L CB -1.350 40.705 42.059 -0.007 0.000 0.919 239 L HN -0.108 nan 8.230 nan 0.000 0.442 240 A N -0.630 122.222 122.820 0.054 0.000 1.933 240 A HA -0.173 4.123 4.320 -0.040 0.000 0.218 240 A C 2.170 179.835 177.584 0.136 0.000 1.175 240 A CA 1.780 53.900 52.037 0.139 0.000 0.628 240 A CB -0.840 18.228 19.000 0.113 0.000 0.814 240 A HN 0.456 nan 8.150 nan 0.000 0.444 241 L N -0.342 120.931 121.223 0.083 0.000 2.072 241 L HA -0.015 4.301 4.340 -0.040 0.000 0.205 241 L C 2.182 179.089 176.870 0.061 0.000 1.079 241 L CA 1.523 56.427 54.840 0.107 0.000 0.752 241 L CB -0.591 41.556 42.059 0.146 0.000 0.906 241 L HN 0.372 nan 8.230 nan 0.000 0.436 242 L N -1.100 120.104 121.223 -0.031 0.000 2.046 242 L HA -0.261 4.055 4.340 -0.040 0.000 0.208 242 L C 2.490 179.433 176.870 0.123 0.000 1.077 242 L CA 1.567 56.365 54.840 -0.069 0.000 0.747 242 L CB -0.748 41.194 42.059 -0.196 0.000 0.896 242 L HN 0.383 nan 8.230 nan 0.000 0.432 243 H N -0.227 118.954 119.070 0.185 0.000 2.460 243 H HA -0.179 4.357 4.556 -0.032 0.000 0.297 243 H C 1.965 177.353 175.328 0.100 0.000 1.103 243 H CA 1.367 57.496 56.048 0.135 0.000 1.292 243 H CB 0.235 29.973 29.762 -0.040 0.000 1.376 243 H HN 0.215 nan 8.280 nan 0.000 0.531 244 K N -0.623 119.907 120.400 0.216 0.000 2.356 244 K HA 0.092 4.388 4.320 -0.040 0.000 0.195 244 K C 1.392 178.089 176.600 0.162 0.000 1.037 244 K CA 0.244 56.627 56.287 0.160 0.000 1.014 244 K CB 0.687 33.265 32.500 0.129 0.000 0.815 244 K HN 0.283 nan 8.250 nan 0.000 0.507 245 I N 0.550 121.206 120.570 0.143 0.000 2.499 245 I HA -0.097 4.050 4.170 -0.040 0.000 0.243 245 I C 0.916 177.099 176.117 0.109 0.000 1.085 245 I CA 0.504 61.874 61.300 0.117 0.000 1.422 245 I CB 0.125 38.152 38.000 0.046 0.000 1.165 245 I HN -0.027 nan 8.210 nan 0.000 0.440 246 L N 2.821 124.024 121.223 -0.033 0.000 2.858 246 L HA 0.081 4.397 4.340 -0.040 0.000 0.243 246 L C -0.482 176.660 176.870 0.453 0.000 1.416 246 L CA -0.242 54.471 54.840 -0.211 0.000 1.182 246 L CB -0.848 40.905 42.059 -0.511 0.000 1.564 246 L HN 0.016 nan 8.230 nan 0.000 0.436 247 V N 0.285 120.494 119.914 0.492 0.000 2.465 247 V HA 0.041 4.137 4.120 -0.040 0.000 0.279 247 V C 1.298 177.693 176.094 0.502 0.000 1.045 247 V CA -0.285 62.269 62.300 0.422 0.000 0.938 247 V CB 1.882 33.860 31.823 0.259 0.000 0.986 247 V HN 0.485 nan 8.190 nan 0.000 0.467 248 E N 4.241 124.669 120.200 0.379 0.000 2.012 248 E HA -0.203 4.123 4.350 -0.040 0.000 0.197 248 E C 1.186 177.854 176.600 0.115 0.000 1.007 248 E CA 1.145 57.693 56.400 0.246 0.000 0.816 248 E CB -0.002 29.805 29.700 0.178 0.000 0.762 248 E HN 0.780 nan 8.360 nan 0.000 0.451 249 N N 1.550 120.306 118.700 0.093 0.000 2.429 249 N HA -0.037 4.679 4.740 -0.040 0.000 0.271 249 N C -1.930 173.624 175.510 0.074 0.000 1.272 249 N CA -1.072 52.013 53.050 0.058 0.000 0.921 249 N CB 1.154 39.668 38.487 0.046 0.000 1.128 249 N HN 0.028 nan 8.380 nan 0.000 0.481 250 P HA -0.081 nan 4.420 nan 0.000 0.234 250 P C 0.124 177.454 177.300 0.051 0.000 1.162 250 P CA 0.808 63.949 63.100 0.067 0.000 0.759 250 P CB 0.296 32.025 31.700 0.049 0.000 0.813 251 S N -0.376 115.346 115.700 0.037 0.000 2.483 251 S HA 0.222 4.668 4.470 -0.040 0.000 0.221 251 S C 1.954 176.565 174.600 0.019 0.000 1.030 251 S CA 0.526 58.729 58.200 0.004 0.000 0.925 251 S CB -0.044 63.159 63.200 0.005 0.000 0.795 251 S HN 0.230 nan 8.310 nan 0.000 0.511 252 A N 1.055 123.901 122.820 0.045 0.000 2.348 252 A HA 0.365 4.662 4.320 -0.040 0.000 0.224 252 A C 0.922 178.553 177.584 0.078 0.000 1.227 252 A CA -0.231 51.836 52.037 0.050 0.000 0.885 252 A CB 0.004 19.032 19.000 0.046 0.000 0.933 252 A HN 0.281 nan 8.150 nan 0.000 0.506 253 R N 0.023 120.586 120.500 0.104 0.000 2.784 253 R HA 0.334 4.650 4.340 -0.040 0.000 0.266 253 R C 0.089 176.459 176.300 0.117 0.000 1.044 253 R CA -0.125 56.064 56.100 0.147 0.000 1.151 253 R CB 0.233 30.651 30.300 0.196 0.000 1.037 253 R HN 0.440 nan 8.270 nan 0.000 0.478 254 I N 1.986 122.633 120.570 0.129 0.000 2.696 254 I HA 0.049 4.195 4.170 -0.040 0.000 0.284 254 I C 0.069 176.248 176.117 0.104 0.000 1.129 254 I CA 0.188 61.551 61.300 0.105 0.000 1.410 254 I CB 0.871 38.938 38.000 0.112 0.000 1.399 254 I HN 0.786 nan 8.210 nan 0.000 0.579 255 T N 4.364 118.965 114.554 0.078 0.000 2.907 255 T HA 0.360 4.686 4.350 -0.040 0.000 0.284 255 T C 1.461 176.198 174.700 0.062 0.000 1.004 255 T CA -0.710 61.435 62.100 0.075 0.000 1.063 255 T CB 1.495 70.397 68.868 0.057 0.000 0.992 255 T HN 0.559 nan 8.240 nan 0.000 0.483 256 I N 1.789 122.400 120.570 0.069 0.000 2.113 256 I HA -0.173 3.973 4.170 -0.040 0.000 0.242 256 I C -0.665 175.439 176.117 -0.021 0.000 1.057 256 I CA 1.740 63.052 61.300 0.020 0.000 1.314 256 I CB -1.343 36.673 38.000 0.028 0.000 1.022 256 I HN 0.559 nan 8.210 nan 0.000 0.408 257 P HA -0.176 nan 4.420 nan 0.000 0.215 257 P C 1.058 178.346 177.300 -0.019 0.000 1.157 257 P CA 1.611 64.709 63.100 -0.002 0.000 0.874 257 P CB -0.053 31.661 31.700 0.024 0.000 0.790 258 D N -1.302 119.099 120.400 0.002 0.000 2.312 258 D HA -0.030 4.586 4.640 -0.040 0.000 0.211 258 D C 1.792 178.087 176.300 -0.008 0.000 0.964 258 D CA 0.662 54.667 54.000 0.009 0.000 0.877 258 D CB -0.373 40.446 40.800 0.032 0.000 0.924 258 D HN 0.236 nan 8.370 nan 0.000 0.515 259 I N 0.557 121.097 120.570 -0.049 0.000 2.676 259 I HA -0.137 4.009 4.170 -0.040 0.000 0.259 259 I C 1.946 177.839 176.117 -0.373 0.000 1.194 259 I CA 0.690 61.932 61.300 -0.098 0.000 1.473 259 I CB 0.002 37.962 38.000 -0.067 0.000 1.096 259 I HN -0.137 nan 8.210 nan 0.000 0.443 260 K N 1.245 121.430 120.400 -0.360 0.000 2.486 260 K HA -0.019 4.277 4.320 -0.040 0.000 0.194 260 K C 0.953 177.524 176.600 -0.049 0.000 1.033 260 K CA 0.610 56.665 56.287 -0.388 0.000 1.004 260 K CB 0.061 32.465 32.500 -0.161 0.000 0.798 260 K HN 0.336 nan 8.250 nan 0.000 0.495 261 K N 1.186 121.578 120.400 -0.013 0.000 2.514 261 K HA 0.064 4.360 4.320 -0.040 0.000 0.207 261 K C -0.489 176.171 176.600 0.099 0.000 1.035 261 K CA -0.175 56.147 56.287 0.058 0.000 1.113 261 K CB 0.457 32.982 32.500 0.041 0.000 0.846 261 K HN 0.074 nan 8.250 nan 0.000 0.491 262 D N 0.595 121.081 120.400 0.143 0.000 2.264 262 D HA 0.040 4.656 4.640 -0.040 0.000 0.249 262 D C 1.323 177.770 176.300 0.245 0.000 1.070 262 D CA -0.468 53.656 54.000 0.206 0.000 0.912 262 D CB 1.184 42.150 40.800 0.276 0.000 1.193 262 D HN 0.026 nan 8.370 nan 0.000 0.427 263 R N 3.090 123.718 120.500 0.214 0.000 2.080 263 R HA -0.173 4.143 4.340 -0.040 0.000 0.236 263 R C 1.775 178.215 176.300 0.234 0.000 1.137 263 R CA 1.664 57.878 56.100 0.191 0.000 0.943 263 R CB -0.805 29.591 30.300 0.161 0.000 0.846 263 R HN 0.737 nan 8.270 nan 0.000 0.431 264 W N 0.439 121.818 121.300 0.132 0.000 2.338 264 W HA -0.250 4.384 4.660 -0.043 0.000 0.304 264 W C 1.868 178.486 176.519 0.166 0.000 1.212 264 W CA 1.821 59.235 57.345 0.115 0.000 1.264 264 W CB -0.788 28.723 29.460 0.084 0.000 1.142 264 W HN 0.232 nan 8.180 nan 0.000 0.512 265 Y N 1.578 121.901 120.300 0.038 0.000 2.151 265 Y HA -0.274 4.245 4.550 -0.052 0.000 0.284 265 Y C 1.719 177.584 175.900 -0.059 0.000 1.166 265 Y CA 2.460 60.524 58.100 -0.061 0.000 1.163 265 Y CB -0.597 37.992 38.460 0.215 0.000 0.974 265 Y HN -0.073 nan 8.280 nan 0.000 0.511 266 N N 0.686 119.443 118.700 0.096 0.000 2.327 266 N HA 0.024 4.740 4.740 -0.040 0.000 0.231 266 N C -0.487 174.992 175.510 -0.052 0.000 1.130 266 N CA 0.110 53.171 53.050 0.017 0.000 0.845 266 N CB 0.133 38.674 38.487 0.090 0.000 1.073 266 N HN 0.274 nan 8.380 nan 0.000 0.496 267 K N 2.238 122.553 120.400 -0.141 0.000 2.267 267 K HA 0.275 4.571 4.320 -0.040 0.000 0.282 267 K C -2.641 173.882 176.600 -0.129 0.000 1.078 267 K CA -1.680 54.541 56.287 -0.111 0.000 0.903 267 K CB 0.867 33.306 32.500 -0.101 0.000 1.111 267 K HN -0.182 nan 8.250 nan 0.000 0.475 268 P HA -0.040 nan 4.420 nan 0.000 0.258 268 P C -0.871 176.391 177.300 -0.062 0.000 1.187 268 P CA 0.483 63.542 63.100 -0.069 0.000 0.767 268 P CB 0.406 32.081 31.700 -0.042 0.000 0.770 269 L N 0.000 121.176 121.223 -0.078 0.000 2.949 269 L HA 0.000 4.316 4.340 -0.040 0.000 0.249 269 L CA 0.000 54.807 54.840 -0.054 0.000 0.813 269 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 269 L HN 0.000 nan 8.230 nan 0.000 0.502