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 1uax_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVAGVDEAG RGPVIGPLVI GVAVIDEKNI ERLRDIGVKD SKQLTPGQRE DATA SEQUENCE KLFSKLIDIL DDYYVLLVTP KEIDERHHSM NELEAEKFVV ALNSLRIKPQ DATA SEQUENCE KIYVDSADVD PKRFASLIKA GLKYEATVIA EHKADAKYEI VSAASIIAKV DATA SEQUENCE TRDREIEKLK QKYGEFGSGY PSDPRTKEWL EEYYKQYGDF PPIVRRTWET DATA SEQUENCE ARKIEERFRK N 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.308 176.300 0.013 0.000 1.140 1 M CA 0.000 55.306 55.300 0.009 0.000 0.988 1 M CB 0.000 32.611 32.600 0.019 0.000 1.302 2 K N 3.230 123.635 120.400 0.007 0.000 2.156 2 K HA 0.738 5.058 4.320 -0.000 0.000 0.271 2 K C -0.685 175.936 176.600 0.035 0.000 0.995 2 K CA -0.474 55.819 56.287 0.010 0.000 0.890 2 K CB 1.866 34.359 32.500 -0.012 0.000 1.073 2 K HN 0.603 nan 8.250 nan 0.000 0.454 3 V N -1.839 118.108 119.914 0.056 0.000 3.001 3 V HA 0.966 5.086 4.120 -0.000 0.000 0.314 3 V C -0.568 175.585 176.094 0.098 0.000 1.099 3 V CA -1.052 61.315 62.300 0.113 0.000 0.989 3 V CB 1.826 33.753 31.823 0.172 0.000 1.040 3 V HN 0.808 nan 8.190 nan 0.000 0.434 4 A N 1.301 124.205 122.820 0.139 0.000 2.527 4 A HA 1.049 5.369 4.320 -0.000 0.000 0.293 4 A C -0.118 177.549 177.584 0.138 0.000 1.117 4 A CA -0.297 51.802 52.037 0.103 0.000 0.723 4 A CB 1.785 20.828 19.000 0.072 0.000 1.313 4 A HN 2.090 nan 8.150 nan 0.000 0.411 5 G N -0.791 108.057 108.800 0.081 0.000 2.571 5 G HA2 0.630 4.590 3.960 -0.000 0.000 0.304 5 G HA3 0.630 4.590 3.960 -0.000 0.000 0.304 5 G C -1.606 173.291 174.900 -0.005 0.000 1.314 5 G CA -0.534 44.605 45.100 0.066 0.000 0.975 5 G HN 1.145 nan 8.290 nan 0.000 0.485 6 V N 0.936 120.802 119.914 -0.081 0.000 2.841 6 V HA 0.752 4.872 4.120 -0.000 0.000 0.310 6 V C -0.984 174.911 176.094 -0.332 0.000 1.090 6 V CA -0.587 61.556 62.300 -0.261 0.000 0.930 6 V CB 2.176 33.708 31.823 -0.486 0.000 1.014 6 V HN 0.947 nan 8.190 nan 0.000 0.425 7 D N 1.677 121.908 120.400 -0.283 0.000 2.665 7 D HA 0.678 5.318 4.640 -0.000 0.000 0.287 7 D C -1.436 174.906 176.300 0.070 0.000 1.266 7 D CA -0.303 53.647 54.000 -0.083 0.000 0.830 7 D CB 2.297 43.117 40.800 0.033 0.000 1.356 7 D HN 0.719 nan 8.370 nan 0.000 0.437 8 E N -0.027 120.306 120.200 0.222 0.000 2.433 8 E HA 0.875 5.225 4.350 -0.000 0.000 0.273 8 E C -1.624 175.078 176.600 0.170 0.000 0.950 8 E CA -1.170 55.373 56.400 0.239 0.000 0.796 8 E CB 1.517 31.428 29.700 0.353 0.000 1.330 8 E HN 0.494 nan 8.360 nan 0.000 0.455 9 A N -0.192 122.712 122.820 0.140 0.000 2.486 9 A HA 0.763 5.082 4.320 -0.000 0.000 0.300 9 A C 0.400 178.038 177.584 0.089 0.000 1.048 9 A CA -0.435 51.670 52.037 0.114 0.000 0.696 9 A CB 1.058 20.114 19.000 0.094 0.000 1.278 9 A HN 1.793 nan 8.150 nan 0.000 0.405 10 G N 1.010 109.863 108.800 0.088 0.000 2.167 10 G HA2 -0.194 3.766 3.960 -0.000 0.000 0.194 10 G HA3 -0.194 3.766 3.960 -0.000 0.000 0.194 10 G C 0.734 175.635 174.900 0.002 0.000 1.027 10 G CA 0.685 45.797 45.100 0.020 0.000 0.717 10 G HN 1.160 nan 8.290 nan 0.000 0.501 11 R N -0.164 120.380 120.500 0.074 0.000 2.075 11 R HA 0.143 4.483 4.340 -0.000 0.000 0.226 11 R C 2.531 178.927 176.300 0.161 0.000 1.114 11 R CA 2.071 58.237 56.100 0.110 0.000 0.972 11 R CB -0.474 29.901 30.300 0.126 0.000 0.869 11 R HN 0.459 nan 8.270 nan 0.000 0.437 12 G N 1.047 109.905 108.800 0.097 0.000 2.744 12 G HA2 0.149 4.109 3.960 -0.000 0.000 0.211 12 G HA3 0.149 4.109 3.960 -0.000 0.000 0.211 12 G C -1.913 172.895 174.900 -0.152 0.000 1.146 12 G CA -0.372 44.794 45.100 0.109 0.000 0.787 12 G HN 0.371 nan 8.290 nan 0.000 0.534 13 P HA 0.063 nan 4.420 nan 0.000 0.270 13 P C 0.794 177.692 177.300 -0.671 0.000 1.223 13 P CA -0.170 62.410 63.100 -0.867 0.000 0.785 13 P CB 2.352 33.538 31.700 -0.856 0.000 0.923 14 V N 1.937 121.504 119.914 -0.580 0.000 3.235 14 V HA 0.132 4.252 4.120 -0.000 0.000 0.259 14 V C 0.844 176.499 176.094 -0.731 0.000 1.133 14 V CA 0.658 62.485 62.300 -0.789 0.000 1.128 14 V CB -0.409 31.225 31.823 -0.314 0.000 0.757 14 V HN 0.325 nan 8.190 nan 0.000 0.469 15 I N 0.359 120.565 120.570 -0.608 0.000 2.569 15 I HA 0.741 4.911 4.170 -0.000 0.000 0.296 15 I C 0.361 176.177 176.117 -0.502 0.000 1.028 15 I CA -0.006 60.921 61.300 -0.621 0.000 1.082 15 I CB 1.656 39.173 38.000 -0.804 0.000 1.264 15 I HN 0.281 nan 8.210 nan 0.000 0.429 16 G N 5.938 114.466 108.800 -0.454 0.000 2.661 16 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.685 16 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.685 16 G C -3.195 171.547 174.900 -0.263 0.000 1.298 16 G CA -1.007 43.913 45.100 -0.300 0.000 0.855 16 G HN 0.449 nan 8.290 nan 0.000 0.560 17 P HA 0.618 nan 4.420 nan 0.000 0.281 17 P C -0.694 176.542 177.300 -0.106 0.000 1.281 17 P CA -0.658 62.362 63.100 -0.133 0.000 0.811 17 P CB 1.481 33.134 31.700 -0.080 0.000 1.154 18 L N 0.791 121.974 121.223 -0.067 0.000 2.307 18 L HA 0.449 4.789 4.340 -0.000 0.000 0.284 18 L C -1.026 175.861 176.870 0.028 0.000 1.023 18 L CA -0.602 54.229 54.840 -0.015 0.000 0.810 18 L CB 1.285 43.343 42.059 -0.001 0.000 1.231 18 L HN 0.044 nan 8.230 nan 0.000 0.423 19 V N 6.064 126.014 119.914 0.060 0.000 2.495 19 V HA 0.522 4.642 4.120 -0.000 0.000 0.298 19 V C -0.217 175.960 176.094 0.138 0.000 1.031 19 V CA -0.641 61.709 62.300 0.083 0.000 0.871 19 V CB 1.653 33.515 31.823 0.066 0.000 0.988 19 V HN 0.533 nan 8.190 nan 0.000 0.432 20 I N 3.640 124.307 120.570 0.160 0.000 2.377 20 I HA 0.682 4.852 4.170 -0.000 0.000 0.293 20 I C 0.629 176.843 176.117 0.162 0.000 0.987 20 I CA -0.041 61.385 61.300 0.209 0.000 1.185 20 I CB 1.527 39.696 38.000 0.282 0.000 1.341 20 I HN 0.753 nan 8.210 nan 0.000 0.455 21 G N 5.345 114.218 108.800 0.121 0.000 2.566 21 G HA2 0.645 4.605 3.960 -0.000 0.000 0.311 21 G HA3 0.645 4.605 3.960 -0.000 0.000 0.311 21 G C -1.379 173.573 174.900 0.086 0.000 1.322 21 G CA -0.342 44.835 45.100 0.129 0.000 0.969 21 G HN 0.307 nan 8.290 nan 0.000 0.490 22 V N 0.695 120.699 119.914 0.150 0.000 2.656 22 V HA 0.823 4.943 4.120 -0.000 0.000 0.307 22 V C 0.121 176.304 176.094 0.149 0.000 1.051 22 V CA -0.768 61.601 62.300 0.115 0.000 0.893 22 V CB 1.558 33.462 31.823 0.135 0.000 0.999 22 V HN 1.173 nan 8.190 nan 0.000 0.426 23 A N 4.081 126.958 122.820 0.095 0.000 2.371 23 A HA 0.932 5.252 4.320 -0.000 0.000 0.311 23 A C -1.127 176.499 177.584 0.070 0.000 1.068 23 A CA -0.576 51.515 52.037 0.089 0.000 0.744 23 A CB 1.842 20.866 19.000 0.040 0.000 1.239 23 A HN 0.703 nan 8.150 nan 0.000 0.435 24 V N 3.182 123.138 119.914 0.070 0.000 2.656 24 V HA 0.674 4.794 4.120 -0.000 0.000 0.307 24 V C -0.402 175.710 176.094 0.030 0.000 1.051 24 V CA -0.386 61.942 62.300 0.046 0.000 0.893 24 V CB 1.608 33.452 31.823 0.036 0.000 0.999 24 V HN 0.884 nan 8.190 nan 0.000 0.426 25 I N 1.892 122.474 120.570 0.020 0.000 2.918 25 I HA 0.408 4.578 4.170 -0.000 0.000 0.301 25 I C -1.236 174.886 176.117 0.009 0.000 1.312 25 I CA -0.502 60.803 61.300 0.009 0.000 1.007 25 I CB 2.479 40.479 38.000 -0.001 0.000 1.281 25 I HN 0.690 nan 8.210 nan 0.000 0.440 26 D N 4.499 124.901 120.400 0.003 0.000 2.350 26 D HA 0.026 4.666 4.640 -0.000 0.000 0.249 26 D C 0.748 177.051 176.300 0.005 0.000 1.119 26 D CA 0.338 54.340 54.000 0.004 0.000 0.886 26 D CB 1.628 42.428 40.800 -0.000 0.000 1.195 26 D HN 0.630 nan 8.370 nan 0.000 0.437 27 E N 2.465 122.672 120.200 0.012 0.000 2.219 27 E HA -0.232 4.118 4.350 -0.000 0.000 0.198 27 E C 1.714 178.317 176.600 0.006 0.000 0.998 27 E CA 1.158 57.565 56.400 0.013 0.000 0.818 27 E CB 0.181 29.896 29.700 0.025 0.000 0.741 27 E HN 0.511 nan 8.360 nan 0.000 0.477 28 K N -0.499 119.904 120.400 0.004 0.000 2.439 28 K HA -0.029 4.291 4.320 -0.000 0.000 0.197 28 K C 0.932 177.530 176.600 -0.003 0.000 1.041 28 K CA 0.883 57.171 56.287 0.001 0.000 0.970 28 K CB 0.210 32.711 32.500 0.001 0.000 0.773 28 K HN -0.031 nan 8.250 nan 0.000 0.479 29 N N 0.910 119.607 118.700 -0.005 0.000 2.238 29 N HA 0.183 4.923 4.740 -0.000 0.000 0.222 29 N C 1.059 176.562 175.510 -0.012 0.000 1.133 29 N CA 0.020 53.065 53.050 -0.009 0.000 0.854 29 N CB 0.337 38.819 38.487 -0.010 0.000 1.041 29 N HN 0.222 nan 8.380 nan 0.000 0.510 30 I N 0.886 121.448 120.570 -0.012 0.000 2.454 30 I HA -0.240 3.930 4.170 -0.000 0.000 0.254 30 I C 2.353 178.459 176.117 -0.018 0.000 1.156 30 I CA 1.053 62.343 61.300 -0.018 0.000 1.433 30 I CB -0.001 37.987 38.000 -0.020 0.000 1.082 30 I HN 0.199 nan 8.210 nan 0.000 0.432 31 E N 1.442 121.634 120.200 -0.014 0.000 2.130 31 E HA -0.254 4.096 4.350 -0.000 0.000 0.196 31 E C 2.302 178.892 176.600 -0.016 0.000 0.998 31 E CA 1.209 57.601 56.400 -0.014 0.000 0.806 31 E CB 0.085 29.778 29.700 -0.011 0.000 0.738 31 E HN 0.428 nan 8.360 nan 0.000 0.459 32 R N -0.042 120.448 120.500 -0.018 0.000 2.096 32 R HA -0.111 4.228 4.340 -0.000 0.000 0.235 32 R C 2.528 178.814 176.300 -0.024 0.000 1.127 32 R CA 1.130 57.218 56.100 -0.020 0.000 0.968 32 R CB -0.279 30.008 30.300 -0.022 0.000 0.861 32 R HN 0.304 nan 8.270 nan 0.000 0.440 33 L N 0.065 121.273 121.223 -0.025 0.000 2.093 33 L HA -0.111 4.229 4.340 -0.000 0.000 0.208 33 L C 2.558 179.414 176.870 -0.024 0.000 1.085 33 L CA 1.212 56.035 54.840 -0.027 0.000 0.755 33 L CB -0.356 41.686 42.059 -0.028 0.000 0.904 33 L HN 0.144 nan 8.230 nan 0.000 0.435 34 R N 0.011 120.498 120.500 -0.022 0.000 2.075 34 R HA -0.139 4.201 4.340 -0.000 0.000 0.232 34 R C 1.905 178.194 176.300 -0.018 0.000 1.126 34 R CA 1.456 57.544 56.100 -0.020 0.000 0.963 34 R CB -0.273 30.015 30.300 -0.020 0.000 0.858 34 R HN 0.328 nan 8.270 nan 0.000 0.435 35 D N 0.929 121.319 120.400 -0.017 0.000 2.097 35 D HA -0.152 4.488 4.640 -0.000 0.000 0.195 35 D C 1.865 178.156 176.300 -0.016 0.000 0.989 35 D CA 1.330 55.321 54.000 -0.016 0.000 0.827 35 D CB -0.272 40.519 40.800 -0.015 0.000 0.966 35 D HN 0.359 nan 8.370 nan 0.000 0.456 36 I N -2.458 118.101 120.570 -0.019 0.000 2.756 36 I HA 0.089 4.259 4.170 -0.000 0.000 0.262 36 I C 1.110 177.218 176.117 -0.015 0.000 1.225 36 I CA 1.009 62.298 61.300 -0.018 0.000 1.472 36 I CB -0.527 37.458 38.000 -0.025 0.000 1.094 36 I HN 0.057 nan 8.210 nan 0.000 0.454 37 G N 1.860 110.651 108.800 -0.015 0.000 2.291 37 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.271 37 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.271 37 G C 0.619 175.512 174.900 -0.011 0.000 1.099 37 G CA 0.411 45.503 45.100 -0.013 0.000 0.919 37 G HN 0.731 nan 8.290 nan 0.000 0.496 38 V N -2.438 117.468 119.914 -0.013 0.000 2.469 38 V HA -0.116 4.004 4.120 -0.000 0.000 0.251 38 V C 2.548 178.640 176.094 -0.004 0.000 1.064 38 V CA 2.216 64.511 62.300 -0.008 0.000 1.066 38 V CB -0.397 31.419 31.823 -0.012 0.000 0.667 38 V HN 0.352 nan 8.190 nan 0.000 0.461 39 K N 0.409 120.803 120.400 -0.009 0.000 2.362 39 K HA -0.045 4.275 4.320 -0.000 0.000 0.200 39 K C 1.071 177.667 176.600 -0.007 0.000 1.046 39 K CA 1.222 57.503 56.287 -0.010 0.000 0.952 39 K CB -0.337 32.151 32.500 -0.020 0.000 0.753 39 K HN 0.615 nan 8.250 nan 0.000 0.466 40 D N 0.019 120.415 120.400 -0.005 0.000 2.501 40 D HA 0.041 4.681 4.640 -0.000 0.000 0.226 40 D C 1.052 177.352 176.300 -0.000 0.000 1.198 40 D CA 0.104 54.102 54.000 -0.004 0.000 0.830 40 D CB 0.646 41.441 40.800 -0.007 0.000 1.014 40 D HN 0.075 nan 8.370 nan 0.000 0.496 41 S N 0.371 116.074 115.700 0.005 0.000 2.423 41 S HA -0.113 4.357 4.470 -0.000 0.000 0.231 41 S C 1.812 176.417 174.600 0.009 0.000 1.014 41 S CA 0.472 58.678 58.200 0.010 0.000 0.965 41 S CB 0.089 63.301 63.200 0.019 0.000 0.785 41 S HN 0.015 nan 8.310 nan 0.000 0.495 42 K N 1.435 121.840 120.400 0.007 0.000 2.211 42 K HA -0.070 4.250 4.320 -0.000 0.000 0.204 42 K C 1.997 178.596 176.600 -0.002 0.000 1.047 42 K CA 1.223 57.513 56.287 0.004 0.000 0.935 42 K CB -0.424 32.079 32.500 0.004 0.000 0.728 42 K HN 0.627 nan 8.250 nan 0.000 0.452 43 Q N 0.446 120.244 119.800 -0.004 0.000 2.320 43 Q HA 0.146 4.486 4.340 -0.000 0.000 0.201 43 Q C -0.000 175.996 176.000 -0.007 0.000 0.910 43 Q CA -0.147 55.652 55.803 -0.007 0.000 0.946 43 Q CB 0.270 29.003 28.738 -0.008 0.000 1.062 43 Q HN 0.170 nan 8.270 nan 0.000 0.503 44 L N 0.620 121.841 121.223 -0.004 0.000 2.454 44 L HA 0.313 4.653 4.340 -0.000 0.000 0.256 44 L C 0.863 177.728 176.870 -0.007 0.000 1.136 44 L CA -0.621 54.217 54.840 -0.004 0.000 0.804 44 L CB 0.979 43.038 42.059 0.001 0.000 1.181 44 L HN 0.106 nan 8.230 nan 0.000 0.469 45 T N -2.908 111.641 114.554 -0.009 0.000 2.847 45 T HA 0.266 4.616 4.350 -0.000 0.000 0.279 45 T C -1.984 172.708 174.700 -0.014 0.000 0.984 45 T CA -1.629 60.463 62.100 -0.013 0.000 0.988 45 T CB 1.327 70.187 68.868 -0.014 0.000 1.040 45 T HN 0.311 nan 8.240 nan 0.000 0.528 46 P HA 0.015 nan 4.420 nan 0.000 0.215 46 P C 1.826 179.110 177.300 -0.026 0.000 1.157 46 P CA 1.366 64.450 63.100 -0.026 0.000 0.868 46 P CB -0.456 31.224 31.700 -0.034 0.000 0.788 47 G N -0.481 108.306 108.800 -0.023 0.000 2.408 47 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.217 47 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.217 47 G C 1.524 176.419 174.900 -0.009 0.000 1.150 47 G CA 0.520 45.608 45.100 -0.019 0.000 0.776 47 G HN 0.314 nan 8.290 nan 0.000 0.542 48 Q N -0.559 119.238 119.800 -0.005 0.000 2.119 48 Q HA 0.015 4.355 4.340 -0.000 0.000 0.201 48 Q C 2.603 178.610 176.000 0.012 0.000 0.972 48 Q CA 0.819 56.623 55.803 0.002 0.000 0.847 48 Q CB -0.106 28.632 28.738 -0.000 0.000 0.903 48 Q HN 0.416 nan 8.270 nan 0.000 0.433 49 R N 0.636 121.142 120.500 0.011 0.000 2.115 49 R HA -0.129 4.211 4.340 -0.000 0.000 0.230 49 R C 1.889 178.218 176.300 0.048 0.000 1.111 49 R CA 0.839 56.955 56.100 0.028 0.000 0.976 49 R CB 0.200 30.511 30.300 0.018 0.000 0.870 49 R HN 0.173 nan 8.270 nan 0.000 0.445 50 E N 1.020 121.228 120.200 0.013 0.000 2.058 50 E HA -0.209 4.141 4.350 -0.000 0.000 0.194 50 E C 1.787 178.432 176.600 0.074 0.000 0.997 50 E CA 1.472 57.874 56.400 0.004 0.000 0.801 50 E CB 0.028 29.710 29.700 -0.030 0.000 0.746 50 E HN 0.383 nan 8.360 nan 0.000 0.450 51 K N 0.371 120.800 120.400 0.048 0.000 2.097 51 K HA -0.150 4.170 4.320 -0.000 0.000 0.206 51 K C 2.235 178.870 176.600 0.058 0.000 1.049 51 K CA 0.760 57.076 56.287 0.048 0.000 0.933 51 K CB -0.225 32.289 32.500 0.023 0.000 0.717 51 K HN 0.006 nan 8.250 nan 0.000 0.442 52 L N 0.837 122.095 121.223 0.060 0.000 2.046 52 L HA -0.130 4.210 4.340 -0.000 0.000 0.208 52 L C 2.050 178.954 176.870 0.057 0.000 1.077 52 L CA 1.451 56.317 54.840 0.043 0.000 0.747 52 L CB -0.568 41.514 42.059 0.039 0.000 0.896 52 L HN 0.093 nan 8.230 nan 0.000 0.432 53 F N -0.279 119.638 119.950 -0.056 0.000 2.091 53 F HA -0.279 4.248 4.527 -0.000 0.000 0.299 53 F C 2.458 178.198 175.800 -0.099 0.000 1.103 53 F CA 2.007 59.958 58.000 -0.083 0.000 1.228 53 F CB -0.365 38.590 39.000 -0.074 0.000 0.984 53 F HN 0.110 nan 8.300 nan 0.000 0.477 54 S N 0.114 115.909 115.700 0.158 0.000 2.382 54 S HA -0.189 4.281 4.470 -0.000 0.000 0.228 54 S C 1.909 176.465 174.600 -0.073 0.000 1.027 54 S CA 1.369 59.596 58.200 0.045 0.000 0.991 54 S CB -0.302 62.951 63.200 0.088 0.000 0.823 54 S HN 0.389 nan 8.310 nan 0.000 0.469 55 K N 0.860 121.225 120.400 -0.058 0.000 2.031 55 K HA 0.085 4.405 4.320 -0.000 0.000 0.205 55 K C 2.120 178.646 176.600 -0.124 0.000 1.049 55 K CA 0.704 56.949 56.287 -0.070 0.000 0.939 55 K CB -0.339 32.136 32.500 -0.041 0.000 0.717 55 K HN 0.250 nan 8.250 nan 0.000 0.438 56 L N 1.296 122.414 121.223 -0.174 0.000 2.013 56 L HA -0.239 4.101 4.340 -0.000 0.000 0.212 56 L C 2.217 178.903 176.870 -0.307 0.000 1.073 56 L CA 1.215 55.919 54.840 -0.227 0.000 0.753 56 L CB -0.301 41.593 42.059 -0.276 0.000 0.890 56 L HN 0.234 nan 8.230 nan 0.000 0.432 57 I N 0.016 120.301 120.570 -0.475 0.000 2.335 57 I HA -0.303 3.867 4.170 -0.000 0.000 0.251 57 I C 2.023 178.007 176.117 -0.221 0.000 1.129 57 I CA 1.466 62.462 61.300 -0.506 0.000 1.402 57 I CB -1.240 36.370 38.000 -0.650 0.000 1.069 57 I HN 0.326 nan 8.210 nan 0.000 0.424 58 D N 0.331 120.640 120.400 -0.152 0.000 2.234 58 D HA -0.003 4.637 4.640 -0.000 0.000 0.205 58 D C 2.342 178.606 176.300 -0.059 0.000 0.962 58 D CA 0.765 54.721 54.000 -0.074 0.000 0.855 58 D CB 0.171 40.940 40.800 -0.052 0.000 0.951 58 D HN 0.328 nan 8.370 nan 0.000 0.500 59 I N 0.321 120.844 120.570 -0.079 0.000 2.400 59 I HA -0.067 4.103 4.170 -0.000 0.000 0.248 59 I C 0.888 176.979 176.117 -0.044 0.000 1.109 59 I CA 0.150 61.417 61.300 -0.056 0.000 1.425 59 I CB 0.104 38.068 38.000 -0.060 0.000 1.094 59 I HN -0.146 nan 8.210 nan 0.000 0.425 60 L N 1.721 122.907 121.223 -0.061 0.000 2.514 60 L HA -0.091 4.249 4.340 -0.000 0.000 0.280 60 L C 1.078 177.956 176.870 0.014 0.000 1.223 60 L CA 0.016 54.841 54.840 -0.024 0.000 0.864 60 L CB 0.262 42.302 42.059 -0.032 0.000 1.118 60 L HN 0.164 nan 8.230 nan 0.000 0.494 61 D N 0.370 120.783 120.400 0.022 0.000 2.224 61 D HA -0.037 4.603 4.640 -0.000 0.000 0.205 61 D C 0.152 176.482 176.300 0.049 0.000 0.965 61 D CA 1.202 55.217 54.000 0.024 0.000 0.852 61 D CB 0.176 40.983 40.800 0.011 0.000 0.947 61 D HN 0.531 nan 8.370 nan 0.000 0.494 62 D N -2.301 118.149 120.400 0.083 0.000 2.694 62 D HA 0.249 4.889 4.640 -0.000 0.000 0.260 62 D C -1.624 174.807 176.300 0.218 0.000 1.250 62 D CA -0.746 53.323 54.000 0.116 0.000 0.763 62 D CB 0.863 41.688 40.800 0.041 0.000 1.311 62 D HN -0.029 nan 8.370 nan 0.000 0.420 63 Y N -0.689 119.632 120.300 0.036 0.000 2.677 63 Y HA 0.715 5.265 4.550 -0.000 0.000 0.334 63 Y C -2.271 173.720 175.900 0.152 0.000 1.196 63 Y CA -1.134 57.000 58.100 0.057 0.000 1.059 63 Y CB 1.117 39.569 38.460 -0.013 0.000 1.315 63 Y HN 0.409 nan 8.280 nan 0.000 0.455 64 Y N 1.312 121.622 120.300 0.018 0.000 2.513 64 Y HA 0.719 5.269 4.550 -0.000 0.000 0.340 64 Y C -1.914 174.036 175.900 0.083 0.000 1.055 64 Y CA -1.160 56.900 58.100 -0.068 0.000 1.020 64 Y CB 2.326 40.763 38.460 -0.039 0.000 1.301 64 Y HN 0.750 nan 8.280 nan 0.000 0.453 65 V N 6.379 126.032 119.914 -0.436 0.000 2.540 65 V HA 0.528 4.648 4.120 -0.000 0.000 0.302 65 V C -1.366 174.565 176.094 -0.271 0.000 1.035 65 V CA -0.734 61.467 62.300 -0.164 0.000 0.873 65 V CB 1.643 33.437 31.823 -0.049 0.000 0.992 65 V HN 0.566 nan 8.190 nan 0.000 0.428 66 L N 6.501 127.733 121.223 0.017 0.000 2.404 66 L HA 0.647 4.987 4.340 -0.000 0.000 0.272 66 L C -0.893 176.022 176.870 0.074 0.000 0.980 66 L CA 0.010 54.905 54.840 0.091 0.000 0.836 66 L CB 1.510 43.719 42.059 0.251 0.000 1.238 66 L HN 0.534 nan 8.230 nan 0.000 0.408 67 L N 5.447 126.693 121.223 0.038 0.000 2.322 67 L HA 0.723 5.063 4.340 -0.000 0.000 0.279 67 L C -0.718 176.167 176.870 0.025 0.000 1.036 67 L CA -1.028 53.828 54.840 0.026 0.000 0.807 67 L CB 1.848 43.908 42.059 0.002 0.000 1.226 67 L HN 0.279 nan 8.230 nan 0.000 0.433 68 V N 0.675 120.595 119.914 0.010 0.000 2.443 68 V HA 0.291 4.411 4.120 -0.000 0.000 0.293 68 V C 0.333 176.401 176.094 -0.042 0.000 1.021 68 V CA -0.688 61.608 62.300 -0.006 0.000 0.848 68 V CB 1.779 33.603 31.823 0.003 0.000 0.998 68 V HN 0.918 nan 8.190 nan 0.000 0.424 69 T N 3.279 117.804 114.554 -0.048 0.000 2.828 69 T HA 0.290 4.640 4.350 -0.000 0.000 0.290 69 T C -1.325 173.308 174.700 -0.111 0.000 1.019 69 T CA -1.493 60.560 62.100 -0.077 0.000 1.031 69 T CB 1.346 70.181 68.868 -0.056 0.000 1.001 69 T HN 0.457 nan 8.240 nan 0.000 0.531 70 P HA -0.094 nan 4.420 nan 0.000 0.218 70 P C 1.352 178.572 177.300 -0.132 0.000 1.149 70 P CA 1.074 64.049 63.100 -0.209 0.000 0.817 70 P CB 0.134 31.668 31.700 -0.276 0.000 0.785 71 K N 0.755 121.103 120.400 -0.088 0.000 2.026 71 K HA -0.163 4.157 4.320 -0.000 0.000 0.208 71 K C 2.039 178.620 176.600 -0.031 0.000 1.048 71 K CA 1.453 57.713 56.287 -0.045 0.000 0.929 71 K CB -0.160 32.325 32.500 -0.026 0.000 0.713 71 K HN 0.074 nan 8.250 nan 0.000 0.439 72 E N 0.626 120.804 120.200 -0.038 0.000 2.077 72 E HA -0.186 4.164 4.350 -0.000 0.000 0.193 72 E C 2.138 178.716 176.600 -0.035 0.000 0.989 72 E CA 1.385 57.765 56.400 -0.033 0.000 0.800 72 E CB -0.168 29.511 29.700 -0.035 0.000 0.746 72 E HN 0.351 nan 8.360 nan 0.000 0.452 73 I N 1.832 122.376 120.570 -0.044 0.000 2.163 73 I HA -0.286 3.884 4.170 -0.000 0.000 0.243 73 I C 1.873 178.010 176.117 0.033 0.000 1.085 73 I CA 1.164 62.454 61.300 -0.017 0.000 1.347 73 I CB -0.300 37.652 38.000 -0.080 0.000 1.044 73 I HN 0.046 nan 8.210 nan 0.000 0.408 74 D N 0.744 121.153 120.400 0.015 0.000 2.178 74 D HA -0.158 4.482 4.640 -0.000 0.000 0.201 74 D C 1.818 178.150 176.300 0.053 0.000 0.980 74 D CA 1.147 55.179 54.000 0.053 0.000 0.842 74 D CB -0.198 40.619 40.800 0.029 0.000 0.948 74 D HN 0.487 nan 8.370 nan 0.000 0.472 75 E N 0.454 120.676 120.200 0.036 0.000 2.502 75 E HA -0.002 4.348 4.350 -0.000 0.000 0.194 75 E C 0.691 177.336 176.600 0.075 0.000 1.062 75 E CA -0.335 56.100 56.400 0.059 0.000 0.867 75 E CB 0.185 29.918 29.700 0.055 0.000 0.888 75 E HN 0.129 nan 8.360 nan 0.000 0.510 76 R N 0.879 121.390 120.500 0.018 0.000 2.505 76 R HA -0.144 4.196 4.340 -0.000 0.000 0.274 76 R C 0.397 176.722 176.300 0.041 0.000 0.955 76 R CA 0.723 56.803 56.100 -0.034 0.000 1.109 76 R CB 0.288 30.599 30.300 0.017 0.000 0.890 76 R HN 0.329 nan 8.270 nan 0.000 0.415 77 H N 1.601 120.573 119.070 -0.163 0.000 2.431 77 H HA 0.071 4.627 4.556 0.000 0.000 0.295 77 H C 0.581 175.624 175.328 -0.475 0.000 1.038 77 H CA 0.169 56.000 56.048 -0.362 0.000 1.360 77 H CB 0.332 29.763 29.762 -0.552 0.000 1.433 77 H HN 0.570 nan 8.280 nan 0.000 0.536 78 H N -0.144 118.996 119.070 0.116 0.000 3.917 78 H HA 0.239 4.795 4.556 -0.000 0.000 0.340 78 H C 0.633 175.980 175.328 0.031 0.000 1.557 78 H CA -0.144 55.940 56.048 0.060 0.000 1.383 78 H CB 0.041 29.831 29.762 0.046 0.000 0.899 78 H HN 0.146 nan 8.280 nan 0.000 0.779 79 S N 0.471 116.281 115.700 0.183 0.000 2.681 79 S HA 0.128 4.598 4.470 -0.000 0.000 0.270 79 S C 1.365 176.003 174.600 0.064 0.000 1.209 79 S CA -0.638 57.609 58.200 0.079 0.000 0.988 79 S CB 0.840 64.067 63.200 0.045 0.000 1.006 79 S HN 0.377 nan 8.310 nan 0.000 0.558 80 M N 1.321 120.945 119.600 0.039 0.000 2.175 80 M HA -0.055 4.425 4.480 -0.000 0.000 0.264 80 M C 1.866 178.176 176.300 0.017 0.000 1.063 80 M CA 1.316 56.644 55.300 0.047 0.000 1.119 80 M CB -2.078 30.561 32.600 0.066 0.000 1.377 80 M HN 0.764 nan 8.290 nan 0.000 0.415 81 N N 0.248 118.953 118.700 0.008 0.000 2.069 81 N HA -0.203 4.537 4.740 -0.000 0.000 0.191 81 N C 1.554 177.065 175.510 0.001 0.000 1.031 81 N CA 1.383 54.430 53.050 -0.006 0.000 0.852 81 N CB -0.054 38.435 38.487 0.004 0.000 1.018 81 N HN 0.482 nan 8.380 nan 0.000 0.423 82 E N 0.701 120.915 120.200 0.024 0.000 2.106 82 E HA -0.130 4.220 4.350 -0.000 0.000 0.192 82 E C 2.026 178.631 176.600 0.009 0.000 0.984 82 E CA 0.413 56.828 56.400 0.025 0.000 0.806 82 E CB -0.005 29.725 29.700 0.050 0.000 0.750 82 E HN 0.265 nan 8.360 nan 0.000 0.458 83 L N 2.034 123.265 121.223 0.012 0.000 2.017 83 L HA -0.205 4.135 4.340 -0.000 0.000 0.208 83 L C 2.276 179.113 176.870 -0.055 0.000 1.073 83 L CA 2.298 57.129 54.840 -0.015 0.000 0.745 83 L CB -0.831 41.224 42.059 -0.007 0.000 0.894 83 L HN 0.185 nan 8.230 nan 0.000 0.432 84 E N 0.122 120.262 120.200 -0.100 0.000 2.077 84 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 84 E C 2.041 178.351 176.600 -0.483 0.000 0.989 84 E CA 1.369 57.625 56.400 -0.240 0.000 0.800 84 E CB -0.480 29.049 29.700 -0.285 0.000 0.746 84 E HN 0.467 nan 8.360 nan 0.000 0.452 85 A N 2.118 124.734 122.820 -0.339 0.000 1.902 85 A HA -0.266 4.054 4.320 -0.000 0.000 0.217 85 A C 2.216 179.719 177.584 -0.136 0.000 1.181 85 A CA 1.749 53.619 52.037 -0.278 0.000 0.623 85 A CB -0.717 18.229 19.000 -0.089 0.000 0.818 85 A HN 0.582 nan 8.150 nan 0.000 0.443 86 E N -0.650 119.503 120.200 -0.078 0.000 2.150 86 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 86 E C 1.565 178.178 176.600 0.022 0.000 0.985 86 E CA 1.144 57.527 56.400 -0.027 0.000 0.814 86 E CB -0.161 29.531 29.700 -0.013 0.000 0.752 86 E HN 0.299 nan 8.360 nan 0.000 0.466 87 K N 0.155 120.580 120.400 0.040 0.000 2.155 87 K HA -0.029 4.291 4.320 -0.000 0.000 0.203 87 K C 1.866 178.633 176.600 0.277 0.000 1.052 87 K CA 0.630 56.996 56.287 0.132 0.000 0.948 87 K CB -0.370 32.213 32.500 0.137 0.000 0.728 87 K HN 0.190 nan 8.250 nan 0.000 0.448 88 F N 1.303 121.287 119.950 0.057 0.000 2.095 88 F HA -0.169 4.358 4.527 0.000 0.000 0.298 88 F C 2.469 178.272 175.800 0.006 0.000 1.104 88 F CA 0.472 58.507 58.000 0.058 0.000 1.232 88 F CB -1.206 37.840 39.000 0.076 0.000 0.987 88 F HN -0.272 nan 8.300 nan 0.000 0.475 89 V N -0.697 119.319 119.914 0.170 0.000 2.343 89 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 89 V C 2.448 178.549 176.094 0.011 0.000 1.051 89 V CA 1.339 63.658 62.300 0.032 0.000 1.036 89 V CB -0.808 30.998 31.823 -0.028 0.000 0.654 89 V HN 0.132 nan 8.190 nan 0.000 0.451 90 V N 0.251 120.188 119.914 0.037 0.000 2.295 90 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 90 V C 2.710 178.783 176.094 -0.035 0.000 1.049 90 V CA 2.170 64.477 62.300 0.011 0.000 1.024 90 V CB -1.128 30.724 31.823 0.047 0.000 0.648 90 V HN 0.569 nan 8.190 nan 0.000 0.447 91 A N -0.471 122.366 122.820 0.027 0.000 1.902 91 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 91 A C 2.198 179.691 177.584 -0.151 0.000 1.181 91 A CA 1.824 53.833 52.037 -0.046 0.000 0.623 91 A CB -0.583 18.531 19.000 0.190 0.000 0.818 91 A HN 0.508 nan 8.150 nan 0.000 0.443 92 L N -0.234 120.971 121.223 -0.030 0.000 2.201 92 L HA -0.137 4.203 4.340 -0.000 0.000 0.212 92 L C 1.608 178.510 176.870 0.054 0.000 1.105 92 L CA 0.824 55.672 54.840 0.014 0.000 0.775 92 L CB -0.394 41.681 42.059 0.027 0.000 0.913 92 L HN 0.357 nan 8.230 nan 0.000 0.440 93 N N -1.098 117.590 118.700 -0.019 0.000 2.398 93 N HA -0.014 4.726 4.740 -0.000 0.000 0.188 93 N C 1.173 176.642 175.510 -0.067 0.000 1.122 93 N CA 0.421 53.487 53.050 0.028 0.000 0.866 93 N CB 0.473 38.943 38.487 -0.028 0.000 0.970 93 N HN 0.121 nan 8.380 nan 0.000 0.462 94 S N 0.010 115.555 115.700 -0.260 0.000 2.554 94 S HA 0.285 4.755 4.470 -0.000 0.000 0.226 94 S C 0.736 175.107 174.600 -0.381 0.000 0.980 94 S CA -0.339 57.608 58.200 -0.421 0.000 0.939 94 S CB 0.693 63.354 63.200 -0.898 0.000 0.832 94 S HN 0.168 nan 8.310 nan 0.000 0.486 95 L N 1.160 122.244 121.223 -0.232 0.000 2.452 95 L HA 0.332 4.672 4.340 -0.000 0.000 0.267 95 L C 1.673 178.481 176.870 -0.104 0.000 1.188 95 L CA -0.566 54.192 54.840 -0.136 0.000 0.821 95 L CB 0.391 42.394 42.059 -0.093 0.000 1.102 95 L HN -0.024 nan 8.230 nan 0.000 0.470 96 R N 1.034 121.492 120.500 -0.069 0.000 2.112 96 R HA 0.253 4.593 4.340 -0.000 0.000 0.216 96 R C -0.029 176.222 176.300 -0.082 0.000 1.080 96 R CA 0.765 56.828 56.100 -0.062 0.000 0.996 96 R CB 0.071 30.349 30.300 -0.036 0.000 0.902 96 R HN 0.340 nan 8.270 nan 0.000 0.449 97 I N 2.631 123.154 120.570 -0.080 0.000 2.330 97 I HA 0.202 4.372 4.170 -0.000 0.000 0.286 97 I C -0.412 175.617 176.117 -0.147 0.000 1.025 97 I CA -0.975 60.270 61.300 -0.092 0.000 1.197 97 I CB 1.076 39.047 38.000 -0.049 0.000 1.358 97 I HN -0.177 nan 8.210 nan 0.000 0.467 98 K N 7.852 128.107 120.400 -0.242 0.000 2.322 98 K HA 0.380 4.700 4.320 -0.000 0.000 0.283 98 K C -2.242 174.201 176.600 -0.262 0.000 1.042 98 K CA -1.419 54.610 56.287 -0.430 0.000 0.958 98 K CB 0.744 32.815 32.500 -0.715 0.000 0.984 98 K HN 0.357 nan 8.250 nan 0.000 0.473 99 P HA 0.252 nan 4.420 nan 0.000 0.282 99 P C -0.122 177.181 177.300 0.005 0.000 1.259 99 P CA -0.434 62.644 63.100 -0.038 0.000 0.826 99 P CB 1.315 33.032 31.700 0.029 0.000 1.064 100 Q N 0.422 120.230 119.800 0.014 0.000 2.259 100 Q HA 0.121 4.461 4.340 -0.000 0.000 0.201 100 Q C 0.199 176.202 176.000 0.006 0.000 0.938 100 Q CA 1.160 56.975 55.803 0.020 0.000 0.872 100 Q CB 0.435 29.179 28.738 0.010 0.000 0.971 100 Q HN 0.533 nan 8.270 nan 0.000 0.494 101 K N 0.696 121.092 120.400 -0.007 0.000 2.397 101 K HA 0.568 4.888 4.320 -0.000 0.000 0.253 101 K C -0.894 175.625 176.600 -0.134 0.000 0.932 101 K CA -0.336 55.883 56.287 -0.113 0.000 0.795 101 K CB 2.357 34.782 32.500 -0.125 0.000 1.159 101 K HN -0.086 nan 8.250 nan 0.000 0.424 102 I N 2.956 123.365 120.570 -0.268 0.000 2.433 102 I HA 0.343 4.513 4.170 -0.000 0.000 0.292 102 I C -1.081 174.797 176.117 -0.398 0.000 1.001 102 I CA -0.988 60.204 61.300 -0.179 0.000 1.119 102 I CB 1.018 38.971 38.000 -0.078 0.000 1.289 102 I HN 0.444 nan 8.210 nan 0.000 0.438 103 Y N 5.403 125.626 120.300 -0.128 0.000 2.377 103 Y HA 0.697 5.247 4.550 -0.000 0.000 0.339 103 Y C 0.080 175.949 175.900 -0.052 0.000 1.011 103 Y CA -0.895 57.097 58.100 -0.180 0.000 1.093 103 Y CB 1.906 40.124 38.460 -0.404 0.000 1.201 103 Y HN 0.322 nan 8.280 nan 0.000 0.455 104 V N -1.294 118.704 119.914 0.140 0.000 3.206 104 V HA 0.624 4.744 4.120 -0.000 0.000 0.305 104 V C -1.682 174.526 176.094 0.190 0.000 1.257 104 V CA -0.918 61.489 62.300 0.178 0.000 1.057 104 V CB 2.416 34.409 31.823 0.283 0.000 1.075 104 V HN 0.621 nan 8.190 nan 0.000 0.443 105 D N 0.898 121.403 120.400 0.174 0.000 2.381 105 D HA 0.428 5.068 4.640 -0.000 0.000 0.235 105 D C 0.629 176.885 176.300 -0.073 0.000 1.068 105 D CA 0.273 54.325 54.000 0.087 0.000 0.832 105 D CB 2.257 43.132 40.800 0.126 0.000 1.101 105 D HN 0.720 nan 8.370 nan 0.000 0.515 106 S N 2.817 118.348 115.700 -0.281 0.000 2.562 106 S HA 0.274 4.744 4.470 -0.000 0.000 0.221 106 S C 1.233 175.564 174.600 -0.449 0.000 0.975 106 S CA 0.957 58.689 58.200 -0.780 0.000 0.918 106 S CB -0.472 62.379 63.200 -0.582 0.000 0.772 106 S HN 0.788 nan 8.310 nan 0.000 0.531 107 A N 1.861 124.651 122.820 -0.050 0.000 5.395 107 A HA -0.329 3.991 4.320 -0.000 0.000 0.324 107 A C 1.226 178.867 177.584 0.096 0.000 1.813 107 A CA 1.757 53.837 52.037 0.071 0.000 0.714 107 A CB -2.018 16.960 19.000 -0.037 0.000 1.374 107 A HN 0.508 nan 8.150 nan 0.000 0.390 108 D N -0.486 119.906 120.400 -0.013 0.000 2.221 108 D HA 0.095 4.735 4.640 -0.000 0.000 0.204 108 D C 0.974 177.280 176.300 0.011 0.000 0.982 108 D CA 1.325 55.322 54.000 -0.004 0.000 0.857 108 D CB -0.597 40.190 40.800 -0.021 0.000 0.934 108 D HN 0.506 nan 8.370 nan 0.000 0.475 109 V N 1.268 121.162 119.914 -0.033 0.000 2.649 109 V HA 0.011 4.131 4.120 -0.000 0.000 0.292 109 V C 0.345 176.459 176.094 0.032 0.000 1.055 109 V CA -0.959 61.349 62.300 0.014 0.000 1.023 109 V CB 1.358 33.228 31.823 0.079 0.000 0.992 109 V HN -0.013 nan 8.190 nan 0.000 0.480 110 D N 5.068 125.508 120.400 0.067 0.000 2.487 110 D HA 0.056 4.696 4.640 -0.000 0.000 0.243 110 D C -1.599 174.743 176.300 0.071 0.000 1.154 110 D CA -0.736 53.301 54.000 0.061 0.000 0.876 110 D CB 1.334 42.168 40.800 0.057 0.000 1.161 110 D HN 0.257 nan 8.370 nan 0.000 0.478 111 P HA -0.202 nan 4.420 nan 0.000 0.216 111 P C 0.723 178.076 177.300 0.088 0.000 1.153 111 P CA 1.702 64.815 63.100 0.022 0.000 0.858 111 P CB 0.143 31.799 31.700 -0.073 0.000 0.789 112 K N -0.444 119.989 120.400 0.055 0.000 2.002 112 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 112 K C 2.380 179.011 176.600 0.052 0.000 1.048 112 K CA 1.269 57.582 56.287 0.042 0.000 0.930 112 K CB -0.471 32.044 32.500 0.026 0.000 0.714 112 K HN 0.016 nan 8.250 nan 0.000 0.438 113 R N 0.393 120.933 120.500 0.065 0.000 2.096 113 R HA -0.136 4.204 4.340 -0.000 0.000 0.235 113 R C 2.223 178.570 176.300 0.079 0.000 1.127 113 R CA 1.156 57.289 56.100 0.056 0.000 0.968 113 R CB -0.240 30.095 30.300 0.057 0.000 0.861 113 R HN 0.142 nan 8.270 nan 0.000 0.440 114 F N 0.989 120.931 119.950 -0.014 0.000 2.075 114 F HA -0.111 4.416 4.527 -0.000 0.000 0.297 114 F C 2.238 178.034 175.800 -0.006 0.000 1.113 114 F CA 1.648 59.644 58.000 -0.006 0.000 1.218 114 F CB -0.562 38.443 39.000 0.007 0.000 0.984 114 F HN 0.109 nan 8.300 nan 0.000 0.472 115 A N -0.766 122.120 122.820 0.110 0.000 1.908 115 A HA -0.207 4.113 4.320 -0.000 0.000 0.218 115 A C 2.352 179.881 177.584 -0.092 0.000 1.181 115 A CA 2.209 54.244 52.037 -0.004 0.000 0.627 115 A CB -1.269 17.743 19.000 0.020 0.000 0.818 115 A HN 0.430 nan 8.150 nan 0.000 0.445 116 S N -0.791 114.867 115.700 -0.069 0.000 2.402 116 S HA -0.091 4.379 4.470 -0.000 0.000 0.229 116 S C 1.817 176.344 174.600 -0.123 0.000 1.021 116 S CA 1.223 59.374 58.200 -0.082 0.000 0.974 116 S CB -0.354 62.815 63.200 -0.051 0.000 0.800 116 S HN 0.523 nan 8.310 nan 0.000 0.484 117 L N 2.041 123.164 121.223 -0.167 0.000 2.017 117 L HA 0.008 4.348 4.340 -0.000 0.000 0.208 117 L C 1.854 178.577 176.870 -0.246 0.000 1.073 117 L CA 1.655 56.369 54.840 -0.210 0.000 0.745 117 L CB -0.538 41.356 42.059 -0.274 0.000 0.894 117 L HN 0.270 nan 8.230 nan 0.000 0.432 118 I N -0.464 119.912 120.570 -0.323 0.000 2.179 118 I HA -0.306 3.864 4.170 -0.000 0.000 0.242 118 I C 2.571 178.571 176.117 -0.194 0.000 1.088 118 I CA 1.622 62.767 61.300 -0.258 0.000 1.357 118 I CB -0.525 37.333 38.000 -0.237 0.000 1.051 118 I HN 0.301 nan 8.210 nan 0.000 0.409 119 K N 1.514 121.809 120.400 -0.175 0.000 2.063 119 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 119 K C 2.162 178.664 176.600 -0.163 0.000 1.048 119 K CA 1.700 57.889 56.287 -0.163 0.000 0.928 119 K CB -0.152 32.273 32.500 -0.125 0.000 0.713 119 K HN 0.318 nan 8.250 nan 0.000 0.442 120 A N 0.259 122.995 122.820 -0.140 0.000 2.015 120 A HA -0.025 4.295 4.320 -0.000 0.000 0.219 120 A C 2.183 179.690 177.584 -0.128 0.000 1.163 120 A CA 1.614 53.579 52.037 -0.119 0.000 0.646 120 A CB -0.694 18.247 19.000 -0.098 0.000 0.806 120 A HN 0.551 nan 8.150 nan 0.000 0.448 121 G N -0.685 108.027 108.800 -0.147 0.000 2.623 121 G HA2 0.257 4.217 3.960 -0.000 0.000 0.214 121 G HA3 0.257 4.217 3.960 -0.000 0.000 0.214 121 G C 0.643 175.437 174.900 -0.178 0.000 1.138 121 G CA -0.186 44.832 45.100 -0.137 0.000 0.794 121 G HN 0.415 nan 8.290 nan 0.000 0.535 122 L N 0.218 121.284 121.223 -0.262 0.000 2.461 122 L HA 0.202 4.542 4.340 -0.000 0.000 0.272 122 L C 1.106 177.760 176.870 -0.359 0.000 1.197 122 L CA -0.054 54.517 54.840 -0.448 0.000 0.836 122 L CB 0.857 42.489 42.059 -0.712 0.000 1.105 122 L HN 0.018 nan 8.230 nan 0.000 0.477 123 K N 2.136 122.334 120.400 -0.336 0.000 2.410 123 K HA 0.130 4.450 4.320 -0.000 0.000 0.200 123 K C -0.989 175.612 176.600 0.003 0.000 1.023 123 K CA 0.051 56.275 56.287 -0.106 0.000 1.149 123 K CB 0.179 32.678 32.500 -0.002 0.000 0.859 123 K HN 0.489 nan 8.250 nan 0.000 0.514 124 Y N -2.071 118.205 120.300 -0.040 0.000 2.615 124 Y HA 0.443 4.993 4.550 -0.000 0.000 0.341 124 Y C -0.738 175.138 175.900 -0.040 0.000 1.089 124 Y CA -1.712 56.366 58.100 -0.038 0.000 1.049 124 Y CB 0.709 39.146 38.460 -0.038 0.000 1.296 124 Y HN -0.278 nan 8.280 nan 0.000 0.470 125 E N 1.451 121.752 120.200 0.167 0.000 2.259 125 E HA 0.616 4.966 4.350 -0.000 0.000 0.281 125 E C -0.791 175.890 176.600 0.134 0.000 1.037 125 E CA 0.024 56.469 56.400 0.075 0.000 0.854 125 E CB 1.240 30.968 29.700 0.046 0.000 1.051 125 E HN 0.867 nan 8.360 nan 0.000 0.409 126 A N 2.733 125.578 122.820 0.041 0.000 2.604 126 A HA 0.524 4.844 4.320 -0.000 0.000 0.295 126 A C -0.525 177.037 177.584 -0.037 0.000 1.067 126 A CA -0.742 51.323 52.037 0.047 0.000 0.683 126 A CB 1.432 20.517 19.000 0.141 0.000 1.281 126 A HN 0.384 nan 8.150 nan 0.000 0.407 127 T N 1.254 115.773 114.554 -0.059 0.000 2.845 127 T HA 0.528 4.878 4.350 -0.000 0.000 0.288 127 T C -0.270 174.332 174.700 -0.164 0.000 0.980 127 T CA -0.188 61.850 62.100 -0.104 0.000 1.071 127 T CB 1.011 69.814 68.868 -0.108 0.000 0.941 127 T HN 0.599 nan 8.240 nan 0.000 0.487 128 V N 4.988 124.807 119.914 -0.159 0.000 2.417 128 V HA 0.448 4.568 4.120 -0.000 0.000 0.291 128 V C -0.473 175.505 176.094 -0.194 0.000 1.024 128 V CA -0.883 61.310 62.300 -0.178 0.000 0.861 128 V CB 1.406 33.161 31.823 -0.115 0.000 0.985 128 V HN 0.698 nan 8.190 nan 0.000 0.436 129 I N 4.332 124.721 120.570 -0.301 0.000 2.382 129 I HA 0.706 4.876 4.170 -0.000 0.000 0.286 129 I C 0.286 176.353 176.117 -0.082 0.000 1.002 129 I CA -0.563 60.588 61.300 -0.248 0.000 1.135 129 I CB 1.405 39.098 38.000 -0.512 0.000 1.288 129 I HN 0.695 nan 8.210 nan 0.000 0.448 130 A N 5.825 128.661 122.820 0.026 0.000 2.350 130 A HA 0.860 5.180 4.320 -0.000 0.000 0.324 130 A C -0.485 177.131 177.584 0.054 0.000 1.118 130 A CA -0.445 51.644 52.037 0.085 0.000 0.783 130 A CB 1.993 21.079 19.000 0.145 0.000 1.236 130 A HN 0.755 nan 8.150 nan 0.000 0.457 131 E N 1.089 121.322 120.200 0.054 0.000 2.378 131 E HA 0.245 4.595 4.350 -0.000 0.000 0.283 131 E C -1.360 175.231 176.600 -0.013 0.000 0.979 131 E CA -0.736 55.661 56.400 -0.004 0.000 0.795 131 E CB 0.911 30.702 29.700 0.152 0.000 1.221 131 E HN 0.849 nan 8.360 nan 0.000 0.428 132 H N 3.656 122.764 119.070 0.063 0.000 2.897 132 H HA 0.084 4.640 4.556 -0.000 0.000 0.347 132 H C 0.147 175.500 175.328 0.042 0.000 1.068 132 H CA 0.591 56.661 56.048 0.037 0.000 1.426 132 H CB 0.682 30.453 29.762 0.016 0.000 1.410 132 H HN 0.505 nan 8.280 nan 0.000 0.597 133 K N 0.053 120.554 120.400 0.169 0.000 3.230 133 K HA -0.193 4.127 4.320 -0.000 0.000 0.285 133 K C 1.123 177.769 176.600 0.078 0.000 1.196 133 K CA 0.790 57.133 56.287 0.093 0.000 0.838 133 K CB -2.121 30.415 32.500 0.061 0.000 1.262 133 K HN 0.723 nan 8.250 nan 0.000 0.492 134 A N 1.669 124.568 122.820 0.131 0.000 1.978 134 A HA -0.203 4.117 4.320 -0.000 0.000 0.220 134 A C 1.824 179.497 177.584 0.148 0.000 1.170 134 A CA 1.944 54.101 52.037 0.199 0.000 0.636 134 A CB -0.312 18.867 19.000 0.298 0.000 0.810 134 A HN 0.555 nan 8.150 nan 0.000 0.448 135 D N -0.267 120.198 120.400 0.108 0.000 2.392 135 D HA 0.111 4.750 4.640 -0.000 0.000 0.228 135 D C 1.186 177.508 176.300 0.037 0.000 1.003 135 D CA 1.139 55.185 54.000 0.077 0.000 0.917 135 D CB -0.037 40.806 40.800 0.072 0.000 0.890 135 D HN 0.404 nan 8.370 nan 0.000 0.532 136 A N -0.035 122.792 122.820 0.012 0.000 2.138 136 A HA 0.109 4.429 4.320 -0.000 0.000 0.203 136 A C 2.071 179.605 177.584 -0.083 0.000 1.286 136 A CA 0.169 52.191 52.037 -0.024 0.000 0.929 136 A CB 0.101 19.091 19.000 -0.018 0.000 0.975 136 A HN 0.115 nan 8.150 nan 0.000 0.480 137 K N -1.226 119.086 120.400 -0.147 0.000 2.067 137 K HA 0.067 4.387 4.320 -0.000 0.000 0.203 137 K C -0.626 175.686 176.600 -0.480 0.000 1.048 137 K CA 0.590 56.661 56.287 -0.360 0.000 0.954 137 K CB -0.041 32.131 32.500 -0.548 0.000 0.737 137 K HN 0.440 nan 8.250 nan 0.000 0.444 138 Y N 1.458 121.718 120.300 -0.067 0.000 2.335 138 Y HA 0.115 4.665 4.550 -0.000 0.000 0.339 138 Y C 0.726 176.554 175.900 -0.119 0.000 0.987 138 Y CA -0.911 57.096 58.100 -0.154 0.000 1.140 138 Y CB 1.808 40.105 38.460 -0.270 0.000 1.173 138 Y HN 0.067 nan 8.280 nan 0.000 0.486 139 E N 1.725 121.932 120.200 0.012 0.000 2.097 139 E HA -0.227 4.123 4.350 -0.000 0.000 0.196 139 E C 1.738 178.337 176.600 -0.001 0.000 1.000 139 E CA 1.409 57.805 56.400 -0.007 0.000 0.804 139 E CB -0.136 29.550 29.700 -0.024 0.000 0.740 139 E HN 0.749 nan 8.360 nan 0.000 0.454 140 I N -0.211 120.348 120.570 -0.018 0.000 2.493 140 I HA -0.174 3.996 4.170 -0.000 0.000 0.254 140 I C 1.674 177.806 176.117 0.025 0.000 1.160 140 I CA 0.851 62.144 61.300 -0.011 0.000 1.445 140 I CB 0.153 38.135 38.000 -0.031 0.000 1.086 140 I HN -0.053 nan 8.210 nan 0.000 0.433 141 V N -0.683 119.266 119.914 0.058 0.000 2.488 141 V HA -0.159 3.960 4.120 -0.000 0.000 0.246 141 V C 2.499 178.627 176.094 0.058 0.000 1.046 141 V CA 1.704 64.052 62.300 0.080 0.000 1.053 141 V CB -0.666 31.247 31.823 0.150 0.000 0.679 141 V HN 0.370 nan 8.190 nan 0.000 0.458 142 S N 0.489 116.217 115.700 0.047 0.000 2.383 142 S HA -0.188 4.282 4.470 -0.000 0.000 0.229 142 S C 2.241 176.856 174.600 0.024 0.000 1.030 142 S CA 1.493 59.712 58.200 0.032 0.000 1.002 142 S CB -0.441 62.768 63.200 0.016 0.000 0.829 142 S HN 0.647 nan 8.310 nan 0.000 0.467 143 A N 1.566 124.393 122.820 0.012 0.000 1.877 143 A HA 0.077 4.397 4.320 -0.000 0.000 0.216 143 A C 2.373 179.962 177.584 0.008 0.000 1.186 143 A CA 1.764 53.797 52.037 -0.007 0.000 0.620 143 A CB -1.147 17.840 19.000 -0.023 0.000 0.822 143 A HN 0.525 nan 8.150 nan 0.000 0.443 144 A N -0.830 122.005 122.820 0.025 0.000 1.933 144 A HA -0.103 4.217 4.320 -0.000 0.000 0.218 144 A C 2.482 180.099 177.584 0.056 0.000 1.175 144 A CA 2.188 54.249 52.037 0.040 0.000 0.628 144 A CB -0.955 18.058 19.000 0.022 0.000 0.814 144 A HN 0.605 nan 8.150 nan 0.000 0.444 145 S N -0.368 115.364 115.700 0.053 0.000 2.368 145 S HA -0.136 4.333 4.470 -0.000 0.000 0.225 145 S C 1.901 176.548 174.600 0.077 0.000 1.030 145 S CA 1.479 59.719 58.200 0.067 0.000 0.999 145 S CB -0.540 62.697 63.200 0.061 0.000 0.844 145 S HN 0.490 nan 8.310 nan 0.000 0.459 146 I N 1.521 122.134 120.570 0.072 0.000 2.179 146 I HA -0.167 4.003 4.170 -0.000 0.000 0.242 146 I C 2.192 178.412 176.117 0.172 0.000 1.088 146 I CA 0.881 62.240 61.300 0.099 0.000 1.357 146 I CB -0.365 37.681 38.000 0.077 0.000 1.051 146 I HN 0.325 nan 8.210 nan 0.000 0.409 147 I N 1.187 121.851 120.570 0.157 0.000 2.118 147 I HA -0.331 3.839 4.170 -0.000 0.000 0.241 147 I C 2.867 179.121 176.117 0.229 0.000 1.070 147 I CA 2.026 63.478 61.300 0.252 0.000 1.327 147 I CB -1.595 36.493 38.000 0.147 0.000 1.034 147 I HN 0.219 nan 8.210 nan 0.000 0.405 148 A N 0.643 123.552 122.820 0.149 0.000 1.877 148 A HA -0.222 4.098 4.320 -0.000 0.000 0.216 148 A C 2.400 180.036 177.584 0.088 0.000 1.186 148 A CA 1.689 53.797 52.037 0.119 0.000 0.620 148 A CB -0.512 18.555 19.000 0.113 0.000 0.822 148 A HN 0.366 nan 8.150 nan 0.000 0.443 149 K N -0.528 119.921 120.400 0.083 0.000 2.002 149 K HA -0.085 4.235 4.320 -0.000 0.000 0.209 149 K C 1.916 178.523 176.600 0.013 0.000 1.048 149 K CA 1.559 57.878 56.287 0.054 0.000 0.930 149 K CB -0.447 32.087 32.500 0.056 0.000 0.714 149 K HN 0.279 nan 8.250 nan 0.000 0.438 150 V N 1.268 121.181 119.914 -0.001 0.000 2.343 150 V HA -0.261 3.859 4.120 -0.000 0.000 0.247 150 V C 2.182 178.161 176.094 -0.191 0.000 1.051 150 V CA 2.131 64.355 62.300 -0.127 0.000 1.036 150 V CB -0.698 30.985 31.823 -0.232 0.000 0.654 150 V HN 0.427 nan 8.190 nan 0.000 0.451 151 T N -0.503 113.970 114.554 -0.135 0.000 2.684 151 T HA -0.240 4.110 4.350 -0.000 0.000 0.267 151 T C 2.103 176.768 174.700 -0.058 0.000 1.036 151 T CA 1.699 63.739 62.100 -0.100 0.000 1.148 151 T CB -0.272 68.606 68.868 0.017 0.000 0.863 151 T HN 0.325 nan 8.240 nan 0.000 0.436 152 R N 0.845 121.333 120.500 -0.020 0.000 2.073 152 R HA -0.123 4.217 4.340 -0.000 0.000 0.234 152 R C 1.867 178.156 176.300 -0.018 0.000 1.134 152 R CA 1.755 57.850 56.100 -0.008 0.000 0.952 152 R CB -0.424 29.888 30.300 0.019 0.000 0.850 152 R HN 0.334 nan 8.270 nan 0.000 0.433 153 D N 0.033 120.417 120.400 -0.027 0.000 2.178 153 D HA -0.138 4.502 4.640 -0.000 0.000 0.201 153 D C 2.054 178.323 176.300 -0.052 0.000 0.980 153 D CA 1.020 55.001 54.000 -0.031 0.000 0.842 153 D CB -0.155 40.622 40.800 -0.038 0.000 0.948 153 D HN 0.261 nan 8.370 nan 0.000 0.472 154 R N 0.252 120.703 120.500 -0.081 0.000 2.075 154 R HA -0.103 4.237 4.340 -0.000 0.000 0.232 154 R C 2.115 178.384 176.300 -0.052 0.000 1.126 154 R CA 0.931 56.978 56.100 -0.087 0.000 0.963 154 R CB -0.057 30.163 30.300 -0.133 0.000 0.858 154 R HN 0.043 nan 8.270 nan 0.000 0.435 155 E N 0.862 121.039 120.200 -0.039 0.000 2.072 155 E HA -0.119 4.231 4.350 -0.000 0.000 0.191 155 E C 1.774 178.381 176.600 0.011 0.000 0.985 155 E CA 1.006 57.397 56.400 -0.015 0.000 0.801 155 E CB -0.030 29.659 29.700 -0.018 0.000 0.750 155 E HN 0.101 nan 8.360 nan 0.000 0.452 156 I N 0.845 121.425 120.570 0.016 0.000 2.226 156 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 156 I C 2.256 178.385 176.117 0.021 0.000 1.100 156 I CA 1.276 62.616 61.300 0.067 0.000 1.374 156 I CB -1.118 36.920 38.000 0.064 0.000 1.057 156 I HN 0.221 nan 8.210 nan 0.000 0.413 157 E N 1.495 121.677 120.200 -0.030 0.000 2.058 157 E HA -0.225 4.125 4.350 -0.000 0.000 0.194 157 E C 2.168 178.744 176.600 -0.039 0.000 0.997 157 E CA 1.601 57.962 56.400 -0.065 0.000 0.801 157 E CB -0.072 29.591 29.700 -0.063 0.000 0.746 157 E HN 0.307 nan 8.360 nan 0.000 0.450 158 K N -0.299 120.097 120.400 -0.006 0.000 2.147 158 K HA -0.106 4.214 4.320 -0.000 0.000 0.205 158 K C 2.168 178.811 176.600 0.072 0.000 1.049 158 K CA 1.217 57.515 56.287 0.018 0.000 0.936 158 K CB -0.146 32.366 32.500 0.019 0.000 0.722 158 K HN 0.223 nan 8.250 nan 0.000 0.446 159 L N 0.780 122.078 121.223 0.126 0.000 2.072 159 L HA -0.162 4.178 4.340 -0.000 0.000 0.205 159 L C 2.206 179.255 176.870 0.299 0.000 1.079 159 L CA 1.242 56.257 54.840 0.290 0.000 0.752 159 L CB -0.318 41.934 42.059 0.323 0.000 0.906 159 L HN 0.110 nan 8.230 nan 0.000 0.436 160 K N -0.300 120.091 120.400 -0.015 0.000 2.097 160 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 160 K C 2.142 178.689 176.600 -0.089 0.000 1.049 160 K CA 0.926 57.033 56.287 -0.301 0.000 0.933 160 K CB -0.075 32.108 32.500 -0.529 0.000 0.717 160 K HN 0.325 nan 8.250 nan 0.000 0.442 161 Q N 0.750 120.527 119.800 -0.038 0.000 2.170 161 Q HA -0.170 4.170 4.340 -0.000 0.000 0.203 161 Q C 1.895 177.895 176.000 0.001 0.000 0.976 161 Q CA 1.343 57.133 55.803 -0.021 0.000 0.858 161 Q CB -0.035 28.693 28.738 -0.017 0.000 0.907 161 Q HN 0.328 nan 8.270 nan 0.000 0.433 162 K N -0.749 119.670 120.400 0.032 0.000 2.276 162 K HA -0.017 4.303 4.320 -0.000 0.000 0.198 162 K C 0.995 177.516 176.600 -0.130 0.000 1.052 162 K CA 0.395 56.642 56.287 -0.067 0.000 0.984 162 K CB 0.360 32.787 32.500 -0.121 0.000 0.836 162 K HN 0.077 nan 8.250 nan 0.000 0.490 163 Y N -0.285 120.105 120.300 0.150 0.000 2.442 163 Y HA 0.295 4.845 4.550 -0.000 0.000 0.250 163 Y C 0.818 176.890 175.900 0.287 0.000 1.113 163 Y CA 0.305 58.573 58.100 0.281 0.000 1.273 163 Y CB 1.518 40.199 38.460 0.368 0.000 1.138 163 Y HN 0.258 nan 8.280 nan 0.000 0.522 164 G N 0.840 109.757 108.800 0.195 0.000 2.566 164 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.599 164 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.599 164 G C -1.119 173.635 174.900 -0.243 0.000 1.292 164 G CA -0.951 44.196 45.100 0.078 0.000 0.922 164 G HN 0.038 nan 8.290 nan 0.000 0.514 165 E N 0.614 120.688 120.200 -0.211 0.000 1.858 165 E HA 0.501 4.851 4.350 -0.000 0.000 0.267 165 E C 1.043 177.343 176.600 -0.500 0.000 1.215 165 E CA -0.237 55.930 56.400 -0.388 0.000 0.952 165 E CB -0.680 28.920 29.700 -0.167 0.000 1.058 165 E HN 0.687 nan 8.360 nan 0.000 0.407 166 F N 2.333 121.874 119.950 -0.682 0.000 2.692 166 F HA 0.557 5.084 4.527 0.000 0.000 0.303 166 F C 1.036 176.626 175.800 -0.350 0.000 1.114 166 F CA -0.148 57.300 58.000 -0.920 0.000 1.361 166 F CB -0.419 37.609 39.000 -1.619 0.000 1.063 166 F HN 0.464 nan 8.300 nan 0.000 0.550 167 G N 1.175 109.885 108.800 -0.151 0.000 2.568 167 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.222 167 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.222 167 G C 0.761 175.691 174.900 0.050 0.000 1.321 167 G CA 0.081 45.175 45.100 -0.011 0.000 0.893 167 G HN 0.840 nan 8.290 nan 0.000 0.569 168 S N -0.151 115.609 115.700 0.100 0.000 2.555 168 S HA 0.355 4.825 4.470 -0.000 0.000 0.230 168 S C 2.476 177.246 174.600 0.284 0.000 0.978 168 S CA 1.500 59.794 58.200 0.157 0.000 0.934 168 S CB 0.010 63.279 63.200 0.115 0.000 0.766 168 S HN 2.879 nan 8.310 nan 0.000 0.533 169 G N -0.340 108.593 108.800 0.222 0.000 2.234 169 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.260 169 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.260 169 G C -0.075 174.819 174.900 -0.010 0.000 0.987 169 G CA 0.432 45.566 45.100 0.056 0.000 0.625 169 G HN 0.566 nan 8.290 nan 0.000 0.532 170 Y N 1.618 121.924 120.300 0.010 0.000 2.304 170 Y HA 0.368 4.918 4.550 -0.000 0.000 0.327 170 Y C -0.031 175.902 175.900 0.056 0.000 1.209 170 Y CA -1.518 56.605 58.100 0.039 0.000 1.299 170 Y CB 0.790 39.278 38.460 0.047 0.000 1.249 170 Y HN -0.017 nan 8.280 nan 0.000 0.519 171 P HA -0.252 nan 4.420 nan 0.000 0.213 171 P C 1.236 178.619 177.300 0.137 0.000 1.176 171 P CA 2.668 65.860 63.100 0.154 0.000 0.919 171 P CB -0.099 31.696 31.700 0.159 0.000 0.791 172 S N -1.336 114.449 115.700 0.141 0.000 2.528 172 S HA -0.111 4.359 4.470 -0.000 0.000 0.244 172 S C 0.949 175.608 174.600 0.097 0.000 0.982 172 S CA 0.332 58.594 58.200 0.102 0.000 0.953 172 S CB -1.264 61.987 63.200 0.085 0.000 0.754 172 S HN 0.160 nan 8.310 nan 0.000 0.529 173 D N 2.896 123.370 120.400 0.123 0.000 2.358 173 D HA 0.184 4.824 4.640 -0.000 0.000 0.258 173 D C -1.677 174.684 176.300 0.102 0.000 1.223 173 D CA -1.995 52.068 54.000 0.106 0.000 0.886 173 D CB 1.453 42.331 40.800 0.130 0.000 1.120 173 D HN 0.036 nan 8.370 nan 0.000 0.482 174 P HA -0.132 nan 4.420 nan 0.000 0.216 174 P C 1.323 178.692 177.300 0.114 0.000 1.153 174 P CA 1.147 64.300 63.100 0.088 0.000 0.858 174 P CB 0.322 32.063 31.700 0.068 0.000 0.789 175 R N -0.964 119.603 120.500 0.111 0.000 2.082 175 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 175 R C 2.268 178.693 176.300 0.208 0.000 1.136 175 R CA 2.206 58.389 56.100 0.139 0.000 0.935 175 R CB -1.551 28.806 30.300 0.095 0.000 0.842 175 R HN 0.204 nan 8.270 nan 0.000 0.430 176 T N 1.263 115.928 114.554 0.185 0.000 2.720 176 T HA -0.157 4.193 4.350 -0.000 0.000 0.268 176 T C 1.685 176.535 174.700 0.250 0.000 1.037 176 T CA 1.379 63.612 62.100 0.222 0.000 1.144 176 T CB -0.091 68.863 68.868 0.143 0.000 0.864 176 T HN 0.287 nan 8.240 nan 0.000 0.444 177 K N 0.680 121.191 120.400 0.184 0.000 2.009 177 K HA -0.172 4.148 4.320 -0.000 0.000 0.210 177 K C 2.479 179.198 176.600 0.198 0.000 1.049 177 K CA 1.662 58.048 56.287 0.165 0.000 0.929 177 K CB -0.226 32.349 32.500 0.125 0.000 0.714 177 K HN 0.276 nan 8.250 nan 0.000 0.440 178 E N 0.252 120.571 120.200 0.197 0.000 2.085 178 E HA -0.229 4.121 4.350 -0.000 0.000 0.194 178 E C 1.694 178.442 176.600 0.247 0.000 0.994 178 E CA 1.490 58.005 56.400 0.192 0.000 0.801 178 E CB -0.247 29.558 29.700 0.174 0.000 0.743 178 E HN 0.383 nan 8.360 nan 0.000 0.453 179 W N 0.281 121.667 121.300 0.144 0.000 2.381 179 W HA -0.075 4.585 4.660 0.000 0.000 0.301 179 W C 1.722 178.377 176.519 0.227 0.000 1.205 179 W CA 1.538 58.993 57.345 0.184 0.000 1.285 179 W CB -0.204 29.369 29.460 0.188 0.000 1.133 179 W HN 0.102 nan 8.180 nan 0.000 0.521 180 L N 0.104 121.550 121.223 0.372 0.000 2.027 180 L HA -0.176 4.164 4.340 -0.000 0.000 0.206 180 L C 2.461 179.525 176.870 0.323 0.000 1.074 180 L CA 1.694 56.717 54.840 0.305 0.000 0.745 180 L CB -0.997 41.202 42.059 0.233 0.000 0.898 180 L HN -0.030 nan 8.230 nan 0.000 0.433 181 E N -0.013 120.330 120.200 0.239 0.000 2.085 181 E HA -0.310 4.040 4.350 -0.000 0.000 0.194 181 E C 2.049 178.740 176.600 0.152 0.000 0.994 181 E CA 1.628 58.143 56.400 0.192 0.000 0.801 181 E CB -0.113 29.672 29.700 0.142 0.000 0.743 181 E HN 0.490 nan 8.360 nan 0.000 0.453 182 E N 0.182 120.441 120.200 0.098 0.000 2.106 182 E HA -0.216 4.134 4.350 -0.000 0.000 0.192 182 E C 1.929 178.523 176.600 -0.010 0.000 0.984 182 E CA 0.723 57.142 56.400 0.032 0.000 0.806 182 E CB -0.137 29.567 29.700 0.007 0.000 0.750 182 E HN 0.322 nan 8.360 nan 0.000 0.458 183 Y N -0.425 119.750 120.300 -0.209 0.000 2.163 183 Y HA -0.264 4.286 4.550 -0.000 0.000 0.288 183 Y C 2.053 177.931 175.900 -0.037 0.000 1.136 183 Y CA 2.013 59.947 58.100 -0.277 0.000 1.147 183 Y CB -0.272 37.805 38.460 -0.639 0.000 0.987 183 Y HN 0.145 nan 8.280 nan 0.000 0.509 184 Y N 1.014 121.376 120.300 0.104 0.000 2.242 184 Y HA -0.171 4.379 4.550 -0.000 0.000 0.291 184 Y C 2.219 178.072 175.900 -0.078 0.000 1.137 184 Y CA 1.751 59.797 58.100 -0.090 0.000 1.181 184 Y CB -0.196 38.070 38.460 -0.323 0.000 0.989 184 Y HN 0.026 nan 8.280 nan 0.000 0.527 185 K N -0.298 120.147 120.400 0.075 0.000 2.152 185 K HA -0.261 4.059 4.320 -0.000 0.000 0.206 185 K C 2.126 178.680 176.600 -0.076 0.000 1.048 185 K CA 1.821 58.112 56.287 0.006 0.000 0.933 185 K CB -0.116 32.404 32.500 0.033 0.000 0.721 185 K HN 0.471 nan 8.250 nan 0.000 0.447 186 Q N -0.316 119.434 119.800 -0.084 0.000 2.063 186 Q HA -0.094 4.246 4.340 -0.000 0.000 0.194 186 Q C 1.694 177.562 176.000 -0.220 0.000 0.974 186 Q CA 0.903 56.622 55.803 -0.139 0.000 0.827 186 Q CB -0.065 28.605 28.738 -0.113 0.000 0.902 186 Q HN 0.241 nan 8.270 nan 0.000 0.462 187 Y N 0.128 120.185 120.300 -0.405 0.000 2.352 187 Y HA 0.112 4.662 4.550 -0.000 0.000 0.292 187 Y C 1.668 177.340 175.900 -0.380 0.000 1.136 187 Y CA 1.228 59.101 58.100 -0.378 0.000 1.227 187 Y CB -0.280 37.899 38.460 -0.469 0.000 0.991 187 Y HN 0.513 nan 8.280 nan 0.000 0.545 188 G N -0.094 108.463 108.800 -0.405 0.000 2.160 188 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.251 188 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.251 188 G C -0.273 174.056 174.900 -0.953 0.000 1.008 188 G CA 0.571 45.221 45.100 -0.749 0.000 0.724 188 G HN 0.400 nan 8.290 nan 0.000 0.514 189 D N -1.581 118.405 120.400 -0.689 0.000 2.622 189 D HA 0.576 5.216 4.640 -0.000 0.000 0.255 189 D C -0.922 175.489 176.300 0.183 0.000 1.246 189 D CA -0.512 53.352 54.000 -0.227 0.000 0.795 189 D CB 1.343 42.156 40.800 0.021 0.000 1.369 189 D HN -0.031 nan 8.370 nan 0.000 0.425 190 F N 1.292 121.435 119.950 0.323 0.000 2.480 190 F HA 0.423 4.950 4.527 0.000 0.000 0.329 190 F C -1.433 174.349 175.800 -0.030 0.000 1.091 190 F CA -1.604 56.466 58.000 0.118 0.000 0.972 190 F CB 2.173 41.212 39.000 0.065 0.000 1.150 190 F HN 0.020 nan 8.300 nan 0.000 0.467 191 P HA 0.090 nan 4.420 nan 0.000 0.274 191 P C -2.277 174.962 177.300 -0.102 0.000 1.246 191 P CA -1.292 61.761 63.100 -0.077 0.000 0.795 191 P CB 0.408 31.917 31.700 -0.319 0.000 1.006 192 P HA -0.088 nan 4.420 nan 0.000 0.229 192 P C 1.407 178.600 177.300 -0.178 0.000 1.150 192 P CA 1.039 64.099 63.100 -0.067 0.000 0.765 192 P CB -0.311 31.388 31.700 -0.001 0.000 0.783 193 I N -3.615 116.765 120.570 -0.317 0.000 3.291 193 I HA 0.075 4.245 4.170 -0.000 0.000 0.279 193 I C 0.235 176.066 176.117 -0.477 0.000 1.294 193 I CA 0.124 61.170 61.300 -0.422 0.000 1.428 193 I CB -0.295 37.325 38.000 -0.633 0.000 1.070 193 I HN -0.346 nan 8.210 nan 0.000 0.478 194 V N 2.711 122.363 119.914 -0.437 0.000 2.439 194 V HA 0.296 4.416 4.120 -0.000 0.000 0.282 194 V C 0.497 176.350 176.094 -0.401 0.000 1.039 194 V CA -0.527 61.470 62.300 -0.504 0.000 0.913 194 V CB 1.202 32.628 31.823 -0.662 0.000 0.983 194 V HN 0.308 nan 8.190 nan 0.000 0.460 195 R N 4.083 124.291 120.500 -0.486 0.000 2.429 195 R HA 0.244 4.583 4.340 -0.000 0.000 0.302 195 R C 0.845 177.039 176.300 -0.176 0.000 1.268 195 R CA -0.341 55.516 56.100 -0.405 0.000 1.090 195 R CB 0.279 30.071 30.300 -0.848 0.000 1.102 195 R HN 0.552 nan 8.270 nan 0.000 0.522 196 R N 0.047 120.504 120.500 -0.072 0.000 2.249 196 R HA -0.108 4.232 4.340 -0.000 0.000 0.230 196 R C 1.832 178.201 176.300 0.115 0.000 1.121 196 R CA 1.696 57.820 56.100 0.040 0.000 0.997 196 R CB -0.091 30.267 30.300 0.096 0.000 0.867 196 R HN 0.602 nan 8.270 nan 0.000 0.465 197 T N -3.480 111.179 114.554 0.175 0.000 3.113 197 T HA -0.027 4.323 4.350 -0.000 0.000 0.256 197 T C 0.486 175.355 174.700 0.282 0.000 1.131 197 T CA -0.285 61.942 62.100 0.212 0.000 1.074 197 T CB -0.033 68.963 68.868 0.214 0.000 0.944 197 T HN 0.195 nan 8.240 nan 0.000 0.516 198 W N 2.425 123.680 121.300 -0.075 0.000 2.190 198 W HA 0.165 4.824 4.660 -0.000 0.000 0.330 198 W C 1.580 178.063 176.519 -0.060 0.000 1.299 198 W CA -0.656 56.640 57.345 -0.081 0.000 1.215 198 W CB 0.709 30.095 29.460 -0.125 0.000 1.147 198 W HN 0.360 nan 8.180 nan 0.000 0.563 199 E N 1.076 121.258 120.200 -0.030 0.000 2.065 199 E HA -0.263 4.087 4.350 -0.000 0.000 0.201 199 E C 1.744 178.367 176.600 0.037 0.000 1.016 199 E CA 2.619 59.005 56.400 -0.022 0.000 0.818 199 E CB -0.001 29.653 29.700 -0.078 0.000 0.749 199 E HN 0.441 nan 8.360 nan 0.000 0.453 200 T N 0.712 115.307 114.554 0.067 0.000 2.665 200 T HA -0.243 4.107 4.350 -0.000 0.000 0.268 200 T C 1.810 176.549 174.700 0.066 0.000 1.035 200 T CA 1.651 63.793 62.100 0.070 0.000 1.151 200 T CB -0.424 68.495 68.868 0.085 0.000 0.862 200 T HN 0.397 nan 8.240 nan 0.000 0.438 201 A N 1.850 124.707 122.820 0.062 0.000 1.858 201 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 201 A C 2.381 180.039 177.584 0.124 0.000 1.190 201 A CA 1.572 53.647 52.037 0.063 0.000 0.617 201 A CB -0.577 18.401 19.000 -0.036 0.000 0.827 201 A HN 0.457 nan 8.150 nan 0.000 0.443 202 R N -0.367 120.183 120.500 0.083 0.000 2.096 202 R HA -0.187 4.152 4.340 -0.000 0.000 0.240 202 R C 2.398 178.708 176.300 0.016 0.000 1.139 202 R CA 1.787 57.916 56.100 0.048 0.000 0.952 202 R CB -0.392 29.931 30.300 0.039 0.000 0.854 202 R HN 0.610 nan 8.270 nan 0.000 0.436 203 K N 1.087 121.500 120.400 0.022 0.000 2.063 203 K HA -0.153 4.167 4.320 -0.000 0.000 0.208 203 K C 2.066 178.665 176.600 -0.002 0.000 1.048 203 K CA 1.433 57.727 56.287 0.013 0.000 0.928 203 K CB -0.073 32.440 32.500 0.022 0.000 0.713 203 K HN 0.129 nan 8.250 nan 0.000 0.442 204 I N 1.089 121.660 120.570 0.001 0.000 2.179 204 I HA -0.267 3.903 4.170 -0.000 0.000 0.242 204 I C 2.160 178.141 176.117 -0.226 0.000 1.088 204 I CA 1.453 62.725 61.300 -0.048 0.000 1.357 204 I CB -0.288 37.743 38.000 0.051 0.000 1.051 204 I HN 0.293 nan 8.210 nan 0.000 0.409 205 E N 0.696 120.683 120.200 -0.355 0.000 2.085 205 E HA -0.257 4.093 4.350 -0.000 0.000 0.194 205 E C 2.026 178.560 176.600 -0.110 0.000 0.994 205 E CA 1.396 57.525 56.400 -0.452 0.000 0.801 205 E CB -0.117 29.414 29.700 -0.282 0.000 0.743 205 E HN 0.579 nan 8.360 nan 0.000 0.453 206 E N 0.377 120.543 120.200 -0.056 0.000 2.152 206 E HA -0.128 4.222 4.350 -0.000 0.000 0.192 206 E C 2.145 178.748 176.600 0.005 0.000 0.983 206 E CA 0.363 56.759 56.400 -0.007 0.000 0.818 206 E CB -0.013 29.687 29.700 -0.001 0.000 0.758 206 E HN 0.094 nan 8.360 nan 0.000 0.467 207 R N 0.490 120.990 120.500 -0.001 0.000 2.062 207 R HA -0.121 4.219 4.340 -0.000 0.000 0.231 207 R C 1.908 178.229 176.300 0.035 0.000 1.136 207 R CA 1.509 57.620 56.100 0.017 0.000 0.948 207 R CB -0.367 29.945 30.300 0.020 0.000 0.845 207 R HN 0.243 nan 8.270 nan 0.000 0.430 208 F N 0.360 120.341 119.950 0.052 0.000 2.726 208 F HA 0.375 4.902 4.527 -0.000 0.000 0.296 208 F C 1.505 177.370 175.800 0.108 0.000 1.250 208 F CA 0.816 58.879 58.000 0.105 0.000 1.434 208 F CB -0.873 38.262 39.000 0.225 0.000 1.043 208 F HN 0.471 nan 8.300 nan 0.000 0.508 209 R N -1.400 119.140 120.500 0.066 0.000 2.468 209 R HA 0.557 4.897 4.340 -0.000 0.000 0.352 209 R C 0.984 177.304 176.300 0.033 0.000 0.858 209 R CA 1.317 57.449 56.100 0.054 0.000 1.108 209 R CB -0.917 29.421 30.300 0.064 0.000 1.741 209 R HN 1.056 nan 8.270 nan 0.000 0.504 210 K N -1.957 118.460 120.400 0.028 0.000 2.948 210 K HA 0.465 4.785 4.320 -0.000 0.000 0.182 210 K C 0.703 177.314 176.600 0.019 0.000 1.750 210 K CA 1.186 57.485 56.287 0.020 0.000 1.390 210 K CB -0.479 32.031 32.500 0.017 0.000 1.986 210 K HN 1.163 nan 8.250 nan 0.000 0.628 211 N N 0.000 118.713 118.700 0.022 0.000 1.763 211 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 211 N CA 0.000 53.063 53.050 0.021 0.000 0.885 211 N CB 0.000 38.499 38.487 0.020 0.000 1.341 211 N HN 0.000 nan 8.380 nan 0.000 0.667