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 2x7f_1_B DATA FIRST_RESID 13 DATA SEQUENCE IDLSALRDPA GIFELVELVG NGTYGQVYKG RHVKTGQLAA IKVMDVTGDE DATA SEQUENCE EEEIKQEINM LKKYSHHRNI ATYYGAFIKK NPPGMDDQLW LVMEFCGAGS DATA SEQUENCE VTDLIKNTKG NTLKEEWIAY ICREILRGLS HLHQHKVIHR DIKGQNVLLT DATA SEQUENCE ENAEVKLVDF GVSAQXXXXX XXXXXXXGTP YWMAPEVIAC DEXPDATYDF DATA SEQUENCE KSDLWSLGIT AIEMAEGAPP LCDMHPMRAL FLIPRNPAPR LKSKKWSKKF DATA SEQUENCE QSFIESCLVK NHSQRPATEQ LMKHPFIRDQ PNERQVRIQL KDHIDRTKKK DATA SEQUENCE R 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 13 I HA 0.000 nan 4.170 nan 0.000 0.288 13 I C 0.000 176.101 176.117 -0.027 0.000 1.063 13 I CA 0.000 61.282 61.300 -0.030 0.000 1.566 13 I CB 0.000 37.974 38.000 -0.043 0.000 1.214 14 D N 1.441 121.821 120.400 -0.034 0.000 2.455 14 D HA 0.547 5.187 4.640 -0.000 0.000 0.241 14 D C -0.381 175.911 176.300 -0.013 0.000 1.138 14 D CA 0.741 54.726 54.000 -0.025 0.000 0.877 14 D CB 1.051 41.831 40.800 -0.034 0.000 1.187 14 D HN 1.738 nan 8.370 nan 0.000 0.451 15 L N 1.522 122.740 121.223 -0.008 0.000 2.319 15 L HA 0.480 4.820 4.340 -0.000 0.000 0.281 15 L C 1.146 178.016 176.870 -0.000 0.000 1.005 15 L CA -0.383 54.455 54.840 -0.003 0.000 0.828 15 L CB 1.650 43.706 42.059 -0.004 0.000 1.227 15 L HN 0.276 nan 8.230 nan 0.000 0.415 16 S N 3.611 119.314 115.700 0.005 0.000 2.641 16 S HA 0.100 4.570 4.470 -0.000 0.000 0.239 16 S C 0.954 175.559 174.600 0.009 0.000 0.972 16 S CA 0.693 58.900 58.200 0.011 0.000 0.954 16 S CB -0.502 62.709 63.200 0.019 0.000 0.767 16 S HN 0.763 nan 8.310 nan 0.000 0.539 17 A N 1.558 124.380 122.820 0.003 0.000 3.078 17 A HA 0.532 4.852 4.320 -0.000 0.000 0.279 17 A C 0.158 177.740 177.584 -0.004 0.000 1.594 17 A CA -0.413 51.625 52.037 0.002 0.000 1.301 17 A CB -0.273 18.728 19.000 0.002 0.000 1.162 17 A HN 0.399 nan 8.150 nan 0.000 0.585 18 L N 0.364 121.584 121.223 -0.006 0.000 2.416 18 L HA 0.514 4.854 4.340 -0.000 0.000 0.263 18 L C 0.876 177.751 176.870 0.007 0.000 1.065 18 L CA -0.907 53.919 54.840 -0.023 0.000 0.798 18 L CB 0.705 42.739 42.059 -0.042 0.000 1.267 18 L HN 0.507 nan 8.230 nan 0.000 0.467 19 R N 0.044 120.562 120.500 0.029 0.000 2.560 19 R HA 0.154 4.494 4.340 -0.000 0.000 0.270 19 R C -0.582 175.837 176.300 0.198 0.000 1.074 19 R CA -0.692 55.480 56.100 0.120 0.000 1.140 19 R CB 0.568 30.984 30.300 0.194 0.000 1.073 19 R HN 0.533 nan 8.270 nan 0.000 0.527 20 D N 2.169 122.617 120.400 0.080 0.000 2.350 20 D HA 0.053 4.693 4.640 -0.000 0.000 0.249 20 D C -1.462 174.755 176.300 -0.139 0.000 1.119 20 D CA -1.674 52.291 54.000 -0.058 0.000 0.886 20 D CB 1.416 42.159 40.800 -0.096 0.000 1.195 20 D HN 0.261 nan 8.370 nan 0.000 0.437 21 P HA 0.007 nan 4.420 nan 0.000 0.233 21 P C 0.135 177.160 177.300 -0.458 0.000 1.167 21 P CA 0.095 62.730 63.100 -0.775 0.000 0.770 21 P CB 0.011 30.952 31.700 -1.266 0.000 0.837 22 A N 0.637 123.264 122.820 -0.321 0.000 2.573 22 A HA 0.326 4.646 4.320 -0.000 0.000 0.250 22 A C 1.649 179.135 177.584 -0.163 0.000 1.049 22 A CA 0.916 52.836 52.037 -0.196 0.000 0.767 22 A CB -1.381 17.532 19.000 -0.145 0.000 0.965 22 A HN 0.410 nan 8.150 nan 0.000 0.514 23 G N 1.607 110.316 108.800 -0.152 0.000 2.253 23 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.251 23 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.251 23 G C 0.739 175.501 174.900 -0.230 0.000 0.998 23 G CA 0.774 45.780 45.100 -0.157 0.000 0.621 23 G HN 0.780 nan 8.290 nan 0.000 0.524 24 I N -1.189 119.216 120.570 -0.275 0.000 2.900 24 I HA 0.462 4.632 4.170 -0.000 0.000 0.251 24 I C 0.686 176.444 176.117 -0.599 0.000 1.102 24 I CA 0.459 61.510 61.300 -0.415 0.000 1.457 24 I CB 0.119 37.965 38.000 -0.257 0.000 1.285 24 I HN 0.066 nan 8.210 nan 0.000 0.459 25 F N 0.750 120.552 119.950 -0.246 0.000 2.551 25 F HA 0.495 5.021 4.527 -0.000 0.000 0.316 25 F C -0.286 175.563 175.800 0.081 0.000 1.089 25 F CA -0.789 57.178 58.000 -0.054 0.000 0.915 25 F CB 1.834 40.847 39.000 0.023 0.000 1.186 25 F HN -0.173 nan 8.300 nan 0.000 0.456 26 E N 3.396 123.756 120.200 0.267 0.000 2.248 26 E HA 0.439 4.789 4.350 -0.000 0.000 0.267 26 E C -0.921 175.726 176.600 0.079 0.000 0.877 26 E CA -0.727 55.780 56.400 0.178 0.000 0.759 26 E CB 2.590 32.323 29.700 0.054 0.000 1.182 26 E HN 0.502 nan 8.360 nan 0.000 0.418 27 L N 2.006 123.205 121.223 -0.040 0.000 2.380 27 L HA 0.206 4.546 4.340 -0.000 0.000 0.273 27 L C 1.162 177.989 176.870 -0.071 0.000 1.138 27 L CA -0.286 54.434 54.840 -0.199 0.000 0.832 27 L CB 0.535 42.300 42.059 -0.489 0.000 1.124 27 L HN 0.331 nan 8.230 nan 0.000 0.454 28 V N 1.521 121.416 119.914 -0.032 0.000 2.735 28 V HA 0.196 4.316 4.120 -0.000 0.000 0.234 28 V C 0.289 176.410 176.094 0.045 0.000 1.121 28 V CA 0.610 62.907 62.300 -0.004 0.000 1.160 28 V CB 0.403 32.206 31.823 -0.035 0.000 0.908 28 V HN 0.807 nan 8.190 nan 0.000 0.495 29 E N -0.730 119.523 120.200 0.088 0.000 2.392 29 E HA 0.478 4.828 4.350 -0.000 0.000 0.279 29 E C -1.674 174.998 176.600 0.119 0.000 0.964 29 E CA -0.727 55.737 56.400 0.107 0.000 0.777 29 E CB 2.807 32.539 29.700 0.053 0.000 1.249 29 E HN 0.168 nan 8.360 nan 0.000 0.449 30 L N 2.665 123.888 121.223 0.000 0.000 2.331 30 L HA 0.252 4.592 4.340 -0.000 0.000 0.278 30 L C 0.375 177.165 176.870 -0.134 0.000 1.106 30 L CA 0.187 54.843 54.840 -0.305 0.000 0.824 30 L CB 1.127 42.933 42.059 -0.421 0.000 1.142 30 L HN 0.627 nan 8.230 nan 0.000 0.443 31 V N 1.291 121.133 119.914 -0.119 0.000 3.219 31 V HA 0.604 4.724 4.120 -0.000 0.000 0.240 31 V C 0.630 176.725 176.094 0.002 0.000 1.222 31 V CA 0.581 62.880 62.300 -0.002 0.000 1.181 31 V CB -0.155 31.736 31.823 0.113 0.000 0.941 31 V HN 0.756 nan 8.190 nan 0.000 0.471 32 G N 0.534 109.324 108.800 -0.016 0.000 2.448 32 G HA2 0.610 4.570 3.960 -0.000 0.000 0.324 32 G HA3 0.610 4.570 3.960 -0.000 0.000 0.324 32 G C -1.380 173.587 174.900 0.111 0.000 1.203 32 G CA -0.573 44.604 45.100 0.128 0.000 0.954 32 G HN 0.228 nan 8.290 nan 0.000 0.480 33 N N 0.150 118.931 118.700 0.135 0.000 2.946 33 N HA 0.428 5.168 4.740 -0.000 0.000 0.213 33 N C 0.171 175.610 175.510 -0.119 0.000 1.440 33 N CA 0.189 53.243 53.050 0.007 0.000 0.745 33 N CB 0.797 39.266 38.487 -0.029 0.000 1.471 33 N HN 0.834 nan 8.380 nan 0.000 0.569 34 G N -1.057 107.534 108.800 -0.348 0.000 3.247 34 G HA2 0.230 4.190 3.960 -0.000 0.000 0.226 34 G HA3 0.230 4.190 3.960 -0.000 0.000 0.226 34 G C 0.913 175.505 174.900 -0.512 0.000 1.220 34 G CA 0.127 44.870 45.100 -0.595 0.000 0.875 34 G HN 0.192 nan 8.290 nan 0.000 0.606 35 T N -1.374 112.858 114.554 -0.537 0.000 2.929 35 T HA -0.177 4.173 4.350 -0.000 0.000 0.271 35 T C 1.962 176.570 174.700 -0.153 0.000 1.085 35 T CA 2.154 64.091 62.100 -0.272 0.000 1.125 35 T CB -0.522 68.228 68.868 -0.198 0.000 0.874 35 T HN 0.575 nan 8.240 nan 0.000 0.494 36 Y N 1.632 121.919 120.300 -0.022 0.000 2.561 36 Y HA 0.513 5.063 4.550 -0.000 0.000 0.291 36 Y C 1.400 177.301 175.900 0.002 0.000 1.141 36 Y CA -1.061 57.034 58.100 -0.008 0.000 1.303 36 Y CB -1.083 37.371 38.460 -0.010 0.000 1.015 36 Y HN 0.527 nan 8.280 nan 0.000 0.547 37 G N -0.044 108.860 108.800 0.173 0.000 2.451 37 G HA2 0.142 4.102 3.960 -0.000 0.000 0.208 37 G HA3 0.142 4.102 3.960 -0.000 0.000 0.208 37 G C -0.715 174.275 174.900 0.150 0.000 1.248 37 G CA -0.314 44.865 45.100 0.131 0.000 0.989 37 G HN 0.727 nan 8.290 nan 0.000 0.559 38 Q N -0.802 119.050 119.800 0.088 0.000 2.377 38 Q HA 0.677 5.016 4.340 -0.000 0.000 0.249 38 Q C 0.008 175.986 176.000 -0.037 0.000 1.005 38 Q CA 0.037 55.836 55.803 -0.006 0.000 0.912 38 Q CB 1.202 29.945 28.738 0.007 0.000 1.223 38 Q HN 1.877 nan 8.270 nan 0.000 0.459 39 V N 2.968 122.815 119.914 -0.111 0.000 2.435 39 V HA 0.613 4.732 4.120 -0.000 0.000 0.290 39 V C -0.894 175.048 176.094 -0.252 0.000 1.030 39 V CA -0.826 61.412 62.300 -0.104 0.000 0.881 39 V CB 0.807 32.565 31.823 -0.109 0.000 0.983 39 V HN 0.882 nan 8.190 nan 0.000 0.445 40 Y N 2.225 122.467 120.300 -0.098 0.000 2.528 40 Y HA 0.480 5.029 4.550 -0.000 0.000 0.335 40 Y C 0.353 176.191 175.900 -0.105 0.000 1.093 40 Y CA -0.917 57.114 58.100 -0.114 0.000 1.134 40 Y CB 1.677 40.004 38.460 -0.221 0.000 1.253 40 Y HN 0.481 nan 8.280 nan 0.000 0.478 41 K N 1.520 121.947 120.400 0.045 0.000 2.285 41 K HA 0.538 4.858 4.320 -0.000 0.000 0.286 41 K C -0.168 176.337 176.600 -0.157 0.000 1.072 41 K CA -0.202 55.970 56.287 -0.192 0.000 0.913 41 K CB 0.190 32.543 32.500 -0.245 0.000 1.067 41 K HN 0.898 nan 8.250 nan 0.000 0.479 42 G N 3.119 111.813 108.800 -0.176 0.000 2.509 42 G HA2 0.452 4.412 3.960 -0.000 0.000 0.328 42 G HA3 0.452 4.412 3.960 -0.000 0.000 0.328 42 G C -1.340 173.572 174.900 0.020 0.000 1.194 42 G CA -0.809 44.260 45.100 -0.053 0.000 0.967 42 G HN 0.647 nan 8.290 nan 0.000 0.488 43 R N -0.511 120.074 120.500 0.142 0.000 2.575 43 R HA 0.255 4.595 4.340 -0.000 0.000 0.293 43 R C -1.039 175.347 176.300 0.143 0.000 0.983 43 R CA -0.749 55.425 56.100 0.122 0.000 0.887 43 R CB 1.274 31.585 30.300 0.017 0.000 1.184 43 R HN 0.722 nan 8.270 nan 0.000 0.445 44 H N 4.955 123.980 119.070 -0.075 0.000 2.878 44 H HA 0.055 4.611 4.556 -0.000 0.000 0.290 44 H C 0.821 175.970 175.328 -0.299 0.000 1.065 44 H CA 0.086 55.833 56.048 -0.502 0.000 1.477 44 H CB 1.170 30.655 29.762 -0.462 0.000 1.484 44 H HN 0.462 nan 8.280 nan 0.000 0.504 45 V N 5.145 124.684 119.914 -0.625 0.000 2.231 45 V HA -0.320 3.800 4.120 -0.000 0.000 0.248 45 V C 2.613 178.508 176.094 -0.332 0.000 1.054 45 V CA 2.112 64.178 62.300 -0.389 0.000 1.015 45 V CB -0.624 31.001 31.823 -0.330 0.000 0.638 45 V HN 0.529 nan 8.190 nan 0.000 0.444 46 K N -0.088 120.029 120.400 -0.471 0.000 2.097 46 K HA -0.138 4.182 4.320 -0.000 0.000 0.205 46 K C 2.309 178.867 176.600 -0.069 0.000 1.050 46 K CA 1.686 57.839 56.287 -0.223 0.000 0.938 46 K CB -0.759 31.633 32.500 -0.180 0.000 0.718 46 K HN 0.942 nan 8.250 nan 0.000 0.442 47 T N -4.651 109.943 114.554 0.067 0.000 3.040 47 T HA 0.273 4.623 4.350 -0.000 0.000 0.252 47 T C 1.658 176.385 174.700 0.045 0.000 1.064 47 T CA 0.943 63.103 62.100 0.100 0.000 1.110 47 T CB 0.531 69.485 68.868 0.144 0.000 0.921 47 T HN 0.551 nan 8.240 nan 0.000 0.480 48 G N 1.330 110.148 108.800 0.030 0.000 2.159 48 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.256 48 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.256 48 G C -0.061 174.859 174.900 0.035 0.000 0.977 48 G CA -0.066 45.041 45.100 0.010 0.000 0.652 48 G HN 0.632 nan 8.290 nan 0.000 0.531 49 Q N -0.030 119.808 119.800 0.064 0.000 2.327 49 Q HA 0.559 4.899 4.340 -0.000 0.000 0.254 49 Q C 1.028 177.090 176.000 0.104 0.000 0.952 49 Q CA -0.089 55.753 55.803 0.066 0.000 0.884 49 Q CB 1.085 29.838 28.738 0.025 0.000 1.224 49 Q HN 0.525 nan 8.270 nan 0.000 0.422 50 L N 0.996 122.270 121.223 0.085 0.000 2.395 50 L HA 0.640 4.980 4.340 -0.000 0.000 0.269 50 L C 0.135 177.095 176.870 0.150 0.000 1.133 50 L CA -0.506 54.342 54.840 0.013 0.000 0.812 50 L CB 0.933 42.888 42.059 -0.173 0.000 1.125 50 L HN 0.636 nan 8.230 nan 0.000 0.452 51 A N 1.696 124.565 122.820 0.081 0.000 2.587 51 A HA 0.849 5.168 4.320 -0.000 0.000 0.293 51 A C -1.077 176.539 177.584 0.052 0.000 1.087 51 A CA -0.541 51.620 52.037 0.208 0.000 0.692 51 A CB 1.642 20.824 19.000 0.304 0.000 1.291 51 A HN 0.714 nan 8.150 nan 0.000 0.407 52 A N 1.230 124.138 122.820 0.147 0.000 2.260 52 A HA 0.687 5.007 4.320 -0.000 0.000 0.308 52 A C -0.540 177.032 177.584 -0.020 0.000 1.254 52 A CA -0.241 51.874 52.037 0.129 0.000 0.874 52 A CB -0.221 18.889 19.000 0.182 0.000 1.153 52 A HN 0.685 nan 8.150 nan 0.000 0.527 53 I N 2.723 123.260 120.570 -0.055 0.000 2.355 53 I HA 0.273 4.443 4.170 -0.000 0.000 0.288 53 I C 0.276 176.354 176.117 -0.065 0.000 0.999 53 I CA -0.414 60.811 61.300 -0.125 0.000 1.163 53 I CB 1.637 39.451 38.000 -0.311 0.000 1.316 53 I HN 0.626 nan 8.210 nan 0.000 0.454 54 K N 6.378 126.763 120.400 -0.025 0.000 2.285 54 K HA 0.457 4.777 4.320 -0.000 0.000 0.286 54 K C -1.067 175.555 176.600 0.036 0.000 1.072 54 K CA -0.399 55.904 56.287 0.026 0.000 0.913 54 K CB 1.082 33.608 32.500 0.044 0.000 1.067 54 K HN 0.400 nan 8.250 nan 0.000 0.479 55 V N 6.907 126.855 119.914 0.056 0.000 2.370 55 V HA 0.372 4.492 4.120 -0.000 0.000 0.279 55 V C -0.090 176.085 176.094 0.135 0.000 1.029 55 V CA -0.640 61.689 62.300 0.047 0.000 0.870 55 V CB 0.992 32.763 31.823 -0.086 0.000 0.984 55 V HN 0.817 nan 8.190 nan 0.000 0.451 56 M N 1.928 121.626 119.600 0.164 0.000 2.393 56 M HA 0.679 5.159 4.480 -0.000 0.000 0.299 56 M C -1.419 174.967 176.300 0.145 0.000 1.103 56 M CA -0.882 54.503 55.300 0.141 0.000 0.910 56 M CB 2.022 34.695 32.600 0.122 0.000 1.659 56 M HN 0.242 nan 8.290 nan 0.000 0.445 57 D N 3.040 123.510 120.400 0.117 0.000 2.382 57 D HA 0.382 5.021 4.640 -0.000 0.000 0.259 57 D C -0.036 176.317 176.300 0.088 0.000 1.224 57 D CA 0.351 54.412 54.000 0.101 0.000 0.894 57 D CB 1.219 42.068 40.800 0.083 0.000 1.127 57 D HN 0.715 nan 8.370 nan 0.000 0.487 58 V N 2.296 122.261 119.914 0.086 0.000 2.432 58 V HA 0.521 4.641 4.120 -0.000 0.000 0.271 58 V C 0.741 176.868 176.094 0.054 0.000 1.046 58 V CA 0.056 62.398 62.300 0.071 0.000 0.945 58 V CB 0.883 32.749 31.823 0.073 0.000 0.992 58 V HN 0.551 nan 8.190 nan 0.000 0.471 59 T N 2.855 117.438 114.554 0.047 0.000 2.865 59 T HA 0.599 4.949 4.350 -0.000 0.000 0.294 59 T C 1.190 175.910 174.700 0.033 0.000 1.119 59 T CA 0.224 62.347 62.100 0.038 0.000 1.007 59 T CB 1.564 70.454 68.868 0.036 0.000 1.225 59 T HN 0.946 nan 8.240 nan 0.000 0.515 60 G N -0.593 108.223 108.800 0.027 0.000 2.443 60 G HA2 0.004 3.964 3.960 -0.000 0.000 0.219 60 G HA3 0.004 3.964 3.960 -0.000 0.000 0.219 60 G C 1.119 176.033 174.900 0.023 0.000 1.131 60 G CA 1.232 46.346 45.100 0.023 0.000 0.775 60 G HN 0.933 nan 8.290 nan 0.000 0.547 61 D N -0.107 120.307 120.400 0.024 0.000 2.240 61 D HA 0.248 4.888 4.640 -0.000 0.000 0.206 61 D C 2.143 178.458 176.300 0.025 0.000 0.963 61 D CA 1.348 55.361 54.000 0.022 0.000 0.863 61 D CB -0.618 40.194 40.800 0.021 0.000 0.973 61 D HN 0.513 nan 8.370 nan 0.000 0.501 62 E N -0.319 119.900 120.200 0.031 0.000 2.511 62 E HA 0.257 4.607 4.350 -0.000 0.000 0.196 62 E C 1.968 178.589 176.600 0.036 0.000 1.066 62 E CA 1.308 57.729 56.400 0.035 0.000 0.871 62 E CB -1.335 28.390 29.700 0.042 0.000 0.863 62 E HN 0.808 nan 8.360 nan 0.000 0.520 63 E N 0.215 120.434 120.200 0.032 0.000 2.031 63 E HA -0.146 4.204 4.350 -0.000 0.000 0.193 63 E C 2.309 178.924 176.600 0.026 0.000 0.994 63 E CA 2.206 58.624 56.400 0.029 0.000 0.800 63 E CB -1.303 28.412 29.700 0.025 0.000 0.752 63 E HN 0.863 nan 8.360 nan 0.000 0.447 64 E N 0.136 120.350 120.200 0.022 0.000 2.049 64 E HA -0.154 4.196 4.350 -0.000 0.000 0.198 64 E C 2.311 178.924 176.600 0.022 0.000 1.007 64 E CA 2.907 59.319 56.400 0.019 0.000 0.809 64 E CB -1.395 28.315 29.700 0.017 0.000 0.749 64 E HN 0.899 nan 8.360 nan 0.000 0.450 65 E N -0.204 120.012 120.200 0.027 0.000 2.106 65 E HA 0.120 4.470 4.350 -0.000 0.000 0.192 65 E C 2.448 179.069 176.600 0.036 0.000 0.984 65 E CA 2.476 58.895 56.400 0.032 0.000 0.806 65 E CB -1.291 28.430 29.700 0.034 0.000 0.750 65 E HN 1.224 nan 8.360 nan 0.000 0.458 66 I N 0.987 121.581 120.570 0.039 0.000 2.252 66 I HA -0.125 4.045 4.170 -0.000 0.000 0.245 66 I C 2.704 178.839 176.117 0.030 0.000 1.102 66 I CA 2.392 63.719 61.300 0.045 0.000 1.385 66 I CB -1.236 36.798 38.000 0.056 0.000 1.064 66 I HN 0.375 nan 8.210 nan 0.000 0.414 67 K N 0.111 120.523 120.400 0.020 0.000 2.097 67 K HA -0.136 4.184 4.320 -0.000 0.000 0.206 67 K C 2.752 179.344 176.600 -0.013 0.000 1.049 67 K CA 1.857 58.145 56.287 0.002 0.000 0.933 67 K CB -1.221 31.281 32.500 0.004 0.000 0.717 67 K HN 1.036 nan 8.250 nan 0.000 0.442 68 Q N 0.713 120.514 119.800 0.002 0.000 2.119 68 Q HA -0.104 4.236 4.340 -0.000 0.000 0.201 68 Q C 2.024 178.024 176.000 -0.001 0.000 0.972 68 Q CA 2.102 57.908 55.803 0.005 0.000 0.847 68 Q CB -0.636 28.116 28.738 0.023 0.000 0.903 68 Q HN 0.790 nan 8.270 nan 0.000 0.433 69 E N -0.307 119.899 120.200 0.009 0.000 2.077 69 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 69 E C 2.026 178.584 176.600 -0.071 0.000 0.989 69 E CA 1.107 57.514 56.400 0.012 0.000 0.800 69 E CB -0.188 29.543 29.700 0.052 0.000 0.746 69 E HN 0.720 nan 8.360 nan 0.000 0.452 70 I N 1.541 122.052 120.570 -0.097 0.000 2.179 70 I HA -0.316 3.854 4.170 -0.000 0.000 0.242 70 I C 2.179 178.079 176.117 -0.363 0.000 1.088 70 I CA 0.996 62.151 61.300 -0.242 0.000 1.357 70 I CB -0.423 37.494 38.000 -0.138 0.000 1.051 70 I HN 0.144 nan 8.210 nan 0.000 0.409 71 N N 0.559 119.129 118.700 -0.215 0.000 2.166 71 N HA -0.159 4.581 4.740 -0.000 0.000 0.186 71 N C 1.891 177.261 175.510 -0.234 0.000 1.019 71 N CA 1.376 54.303 53.050 -0.206 0.000 0.856 71 N CB -0.244 38.176 38.487 -0.111 0.000 0.993 71 N HN 0.329 nan 8.380 nan 0.000 0.426 72 M N 0.729 120.240 119.600 -0.147 0.000 2.086 72 M HA -0.088 4.392 4.480 -0.000 0.000 0.261 72 M C 2.256 178.395 176.300 -0.269 0.000 1.067 72 M CA 1.126 56.388 55.300 -0.064 0.000 1.116 72 M CB -0.818 31.773 32.600 -0.014 0.000 1.348 72 M HN 0.095 nan 8.290 nan 0.000 0.407 73 L N -0.665 120.330 121.223 -0.381 0.000 2.017 73 L HA -0.226 4.114 4.340 -0.000 0.000 0.208 73 L C 2.789 179.383 176.870 -0.459 0.000 1.073 73 L CA 1.280 55.850 54.840 -0.449 0.000 0.745 73 L CB -0.822 41.020 42.059 -0.361 0.000 0.894 73 L HN 0.153 nan 8.230 nan 0.000 0.432 74 K N 0.022 120.076 120.400 -0.577 0.000 2.103 74 K HA -0.168 4.152 4.320 -0.000 0.000 0.207 74 K C 2.098 178.619 176.600 -0.132 0.000 1.048 74 K CA 1.478 57.564 56.287 -0.334 0.000 0.930 74 K CB -0.195 32.082 32.500 -0.371 0.000 0.716 74 K HN 0.408 nan 8.250 nan 0.000 0.444 75 K N -1.762 118.416 120.400 -0.371 0.000 2.099 75 K HA 0.053 4.373 4.320 -0.000 0.000 0.203 75 K C 1.829 178.099 176.600 -0.549 0.000 1.047 75 K CA 1.325 57.277 56.287 -0.559 0.000 0.963 75 K CB 0.061 31.912 32.500 -1.082 0.000 0.759 75 K HN 0.347 nan 8.250 nan 0.000 0.451 76 Y N 0.060 120.262 120.300 -0.164 0.000 2.449 76 Y HA 0.082 4.632 4.550 -0.000 0.000 0.254 76 Y C 1.982 177.800 175.900 -0.137 0.000 1.140 76 Y CA -0.048 57.946 58.100 -0.177 0.000 1.272 76 Y CB 0.161 38.459 38.460 -0.270 0.000 1.114 76 Y HN 0.004 nan 8.280 nan 0.000 0.525 77 S N -1.149 114.406 115.700 -0.242 0.000 2.603 77 S HA -0.056 4.413 4.470 -0.000 0.000 0.220 77 S C 0.639 175.010 174.600 -0.380 0.000 0.967 77 S CA 0.094 58.096 58.200 -0.329 0.000 0.920 77 S CB -0.727 62.240 63.200 -0.390 0.000 0.773 77 S HN 0.451 nan 8.310 nan 0.000 0.529 78 H N 1.502 120.571 119.070 -0.002 0.000 2.770 78 H HA 0.235 4.790 4.556 -0.000 0.000 0.315 78 H C 0.065 175.340 175.328 -0.088 0.000 1.127 78 H CA 0.139 56.178 56.048 -0.014 0.000 1.155 78 H CB -0.506 29.265 29.762 0.015 0.000 1.397 78 H HN 0.537 nan 8.280 nan 0.000 0.538 79 H N 1.139 120.038 119.070 -0.286 0.000 2.569 79 H HA 0.117 4.673 4.556 -0.000 0.000 0.357 79 H C 1.102 176.319 175.328 -0.185 0.000 1.153 79 H CA -0.621 55.194 56.048 -0.388 0.000 1.193 79 H CB 1.598 30.818 29.762 -0.902 0.000 1.602 79 H HN 0.306 nan 8.280 nan 0.000 0.523 80 R N 2.230 122.436 120.500 -0.489 0.000 2.241 80 R HA -0.077 4.262 4.340 -0.000 0.000 0.224 80 R C 0.136 176.415 176.300 -0.036 0.000 1.101 80 R CA 1.720 57.689 56.100 -0.219 0.000 0.995 80 R CB -0.211 29.942 30.300 -0.244 0.000 0.870 80 R HN 0.435 nan 8.270 nan 0.000 0.463 81 N N 0.164 118.980 118.700 0.194 0.000 2.251 81 N HA 0.277 5.017 4.740 -0.000 0.000 0.217 81 N C -0.963 174.612 175.510 0.108 0.000 1.124 81 N CA -0.079 53.061 53.050 0.150 0.000 0.843 81 N CB 0.647 39.230 38.487 0.161 0.000 1.024 81 N HN 0.105 nan 8.380 nan 0.000 0.501 82 I N 0.463 121.094 120.570 0.101 0.000 2.534 82 I HA 0.357 4.527 4.170 -0.000 0.000 0.288 82 I C -0.419 175.710 176.117 0.019 0.000 1.077 82 I CA -1.137 60.218 61.300 0.092 0.000 1.051 82 I CB 1.885 39.961 38.000 0.127 0.000 1.234 82 I HN -0.093 nan 8.210 nan 0.000 0.425 83 A N 4.517 127.345 122.820 0.014 0.000 2.545 83 A HA 0.317 4.637 4.320 -0.000 0.000 0.253 83 A C 0.429 177.937 177.584 -0.127 0.000 1.074 83 A CA 0.265 52.264 52.037 -0.063 0.000 0.760 83 A CB -0.465 18.494 19.000 -0.068 0.000 1.005 83 A HN 0.692 nan 8.150 nan 0.000 0.506 84 T N 2.769 117.205 114.554 -0.197 0.000 2.919 84 T HA 0.226 4.576 4.350 -0.000 0.000 0.302 84 T C -0.057 174.420 174.700 -0.372 0.000 1.031 84 T CA 0.453 62.400 62.100 -0.256 0.000 1.127 84 T CB 0.164 68.977 68.868 -0.092 0.000 0.952 84 T HN 0.478 nan 8.240 nan 0.000 0.540 85 Y N 2.557 122.644 120.300 -0.355 0.000 2.402 85 Y HA 0.216 4.765 4.550 -0.000 0.000 0.333 85 Y C 0.181 176.087 175.900 0.010 0.000 1.076 85 Y CA -0.516 57.454 58.100 -0.216 0.000 1.299 85 Y CB 0.204 38.571 38.460 -0.156 0.000 1.197 85 Y HN 0.778 nan 8.280 nan 0.000 0.517 86 Y N 3.772 123.756 120.300 -0.526 0.000 2.535 86 Y HA 0.402 4.952 4.550 -0.000 0.000 0.266 86 Y C 1.290 176.862 175.900 -0.547 0.000 1.088 86 Y CA -0.165 57.724 58.100 -0.352 0.000 1.285 86 Y CB 1.083 39.465 38.460 -0.131 0.000 1.166 86 Y HN 0.806 nan 8.280 nan 0.000 0.525 87 G N 0.048 108.283 108.800 -0.941 0.000 2.337 87 G HA2 0.455 4.415 3.960 -0.000 0.000 0.298 87 G HA3 0.455 4.415 3.960 -0.000 0.000 0.298 87 G C -2.168 172.471 174.900 -0.436 0.000 1.335 87 G CA -0.366 44.334 45.100 -0.666 0.000 0.875 87 G HN 0.202 nan 8.290 nan 0.000 0.579 88 A N -0.703 121.929 122.820 -0.313 0.000 2.449 88 A HA 0.973 5.293 4.320 -0.000 0.000 0.302 88 A C -1.448 175.889 177.584 -0.411 0.000 1.048 88 A CA -0.635 51.339 52.037 -0.105 0.000 0.708 88 A CB 1.249 20.316 19.000 0.112 0.000 1.274 88 A HN 1.262 nan 8.150 nan 0.000 0.410 89 F N 0.125 120.125 119.950 0.083 0.000 2.613 89 F HA 0.657 5.184 4.527 -0.000 0.000 0.314 89 F C -0.235 175.529 175.800 -0.059 0.000 1.075 89 F CA -0.542 57.449 58.000 -0.017 0.000 0.945 89 F CB 2.204 41.139 39.000 -0.108 0.000 1.310 89 F HN 0.364 nan 8.300 nan 0.000 0.467 90 I N 2.207 122.821 120.570 0.072 0.000 2.410 90 I HA 0.261 4.431 4.170 -0.000 0.000 0.286 90 I C -0.509 175.535 176.117 -0.122 0.000 1.009 90 I CA -0.804 60.492 61.300 -0.007 0.000 1.111 90 I CB 1.687 39.700 38.000 0.023 0.000 1.262 90 I HN 0.398 nan 8.210 nan 0.000 0.443 91 K N 7.055 127.320 120.400 -0.225 0.000 2.250 91 K HA 0.242 4.562 4.320 -0.000 0.000 0.285 91 K C -0.439 176.103 176.600 -0.098 0.000 1.097 91 K CA -0.499 55.624 56.287 -0.273 0.000 0.913 91 K CB 0.493 32.784 32.500 -0.348 0.000 1.179 91 K HN 0.464 nan 8.250 nan 0.000 0.462 92 K N 3.032 123.383 120.400 -0.082 0.000 2.378 92 K HA 0.094 4.413 4.320 -0.000 0.000 0.288 92 K C -0.016 176.569 176.600 -0.026 0.000 1.057 92 K CA -0.092 56.173 56.287 -0.037 0.000 0.971 92 K CB 0.384 32.864 32.500 -0.034 0.000 0.975 92 K HN 0.403 nan 8.250 nan 0.000 0.475 93 N N 2.770 121.469 118.700 -0.003 0.000 2.459 93 N HA 0.428 5.167 4.740 -0.000 0.000 0.288 93 N C -2.413 173.102 175.510 0.007 0.000 1.186 93 N CA -1.793 51.261 53.050 0.007 0.000 0.917 93 N CB 1.014 39.516 38.487 0.026 0.000 1.219 93 N HN 0.256 nan 8.380 nan 0.000 0.525 94 P HA 0.330 nan 4.420 nan 0.000 0.273 94 P C -2.475 174.832 177.300 0.012 0.000 1.250 94 P CA -0.803 62.302 63.100 0.008 0.000 0.793 94 P CB -0.514 31.191 31.700 0.008 0.000 1.011 95 P HA 0.107 nan 4.420 nan 0.000 0.268 95 P C 1.003 178.312 177.300 0.015 0.000 1.208 95 P CA 1.037 64.145 63.100 0.012 0.000 0.777 95 P CB 0.057 31.763 31.700 0.010 0.000 0.875 96 G N 1.065 109.875 108.800 0.017 0.000 2.363 96 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.238 96 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.238 96 G C 0.206 175.121 174.900 0.024 0.000 1.062 96 G CA 0.202 45.313 45.100 0.019 0.000 0.629 96 G HN 0.597 nan 8.290 nan 0.000 0.514 97 M N 3.066 122.681 119.600 0.025 0.000 2.113 97 M HA 0.361 4.841 4.480 -0.000 0.000 0.352 97 M C -0.569 175.752 176.300 0.034 0.000 1.170 97 M CA -0.701 54.618 55.300 0.032 0.000 1.053 97 M CB 0.524 33.144 32.600 0.032 0.000 1.601 97 M HN 0.290 nan 8.290 nan 0.000 0.459 98 D N 3.592 124.017 120.400 0.041 0.000 2.382 98 D HA 0.083 4.723 4.640 -0.000 0.000 0.240 98 D C -0.648 175.684 176.300 0.053 0.000 1.146 98 D CA 0.050 54.077 54.000 0.044 0.000 0.897 98 D CB 0.560 41.389 40.800 0.049 0.000 1.197 98 D HN 0.467 nan 8.370 nan 0.000 0.432 99 D N 0.966 121.395 120.400 0.049 0.000 2.382 99 D HA 0.107 4.746 4.640 -0.000 0.000 0.245 99 D C 0.102 176.452 176.300 0.084 0.000 1.120 99 D CA 0.113 54.144 54.000 0.052 0.000 0.890 99 D CB 0.736 41.556 40.800 0.034 0.000 1.201 99 D HN 0.199 nan 8.370 nan 0.000 0.433 100 Q N 0.827 120.694 119.800 0.113 0.000 2.282 100 Q HA 0.497 4.837 4.340 -0.000 0.000 0.260 100 Q C -0.571 175.570 176.000 0.236 0.000 0.964 100 Q CA -0.823 55.101 55.803 0.202 0.000 0.880 100 Q CB 2.472 31.398 28.738 0.314 0.000 1.286 100 Q HN 0.362 nan 8.270 nan 0.000 0.445 101 L N 2.209 123.592 121.223 0.266 0.000 2.289 101 L HA 0.434 4.773 4.340 -0.000 0.000 0.285 101 L C -1.583 175.579 176.870 0.487 0.000 1.049 101 L CA -0.302 54.710 54.840 0.288 0.000 0.804 101 L CB 0.561 42.734 42.059 0.191 0.000 1.195 101 L HN 0.602 nan 8.230 nan 0.000 0.428 102 W N 6.558 127.931 121.300 0.121 0.000 2.294 102 W HA 0.386 5.045 4.660 -0.000 0.000 0.314 102 W C -0.842 175.748 176.519 0.119 0.000 1.044 102 W CA -0.898 56.515 57.345 0.114 0.000 1.284 102 W CB 1.192 30.725 29.460 0.122 0.000 1.231 102 W HN 0.208 nan 8.180 nan 0.000 0.419 103 L N 5.136 126.509 121.223 0.250 0.000 2.282 103 L HA 0.381 4.720 4.340 -0.000 0.000 0.287 103 L C -0.326 176.581 176.870 0.062 0.000 1.075 103 L CA -0.380 54.564 54.840 0.173 0.000 0.839 103 L CB 0.360 42.512 42.059 0.155 0.000 1.219 103 L HN 0.086 nan 8.230 nan 0.000 0.434 104 V N 6.311 126.219 119.914 -0.010 0.000 2.389 104 V HA 0.388 4.508 4.120 -0.000 0.000 0.264 104 V C 0.489 176.451 176.094 -0.220 0.000 1.049 104 V CA -0.251 61.957 62.300 -0.154 0.000 0.932 104 V CB 0.671 32.316 31.823 -0.297 0.000 1.011 104 V HN 0.650 nan 8.190 nan 0.000 0.475 105 M N 2.487 121.955 119.600 -0.220 0.000 2.796 105 M HA 0.494 4.973 4.480 -0.000 0.000 0.303 105 M C -0.014 175.973 176.300 -0.521 0.000 1.240 105 M CA -0.875 54.181 55.300 -0.405 0.000 0.831 105 M CB 1.657 34.141 32.600 -0.194 0.000 1.750 105 M HN 0.711 nan 8.290 nan 0.000 0.484 106 E N 0.938 120.705 120.200 -0.722 0.000 2.415 106 E HA 0.051 4.401 4.350 -0.000 0.000 0.263 106 E C -1.526 175.088 176.600 0.022 0.000 0.995 106 E CA -0.018 56.182 56.400 -0.332 0.000 0.915 106 E CB 0.543 30.095 29.700 -0.246 0.000 0.951 106 E HN 0.383 nan 8.360 nan 0.000 0.449 107 F N 5.051 125.011 119.950 0.016 0.000 2.410 107 F HA 0.288 4.815 4.527 -0.000 0.000 0.348 107 F C -0.714 175.088 175.800 0.003 0.000 1.106 107 F CA -1.056 56.950 58.000 0.009 0.000 1.163 107 F CB 0.733 39.767 39.000 0.056 0.000 1.129 107 F HN 0.436 nan 8.300 nan 0.000 0.516 108 C N 6.275 125.176 119.300 -0.664 0.000 2.317 108 C HA 0.331 4.790 4.460 -0.000 0.000 0.306 108 C C 1.628 176.087 174.990 -0.885 0.000 1.087 108 C CA -0.482 58.210 59.018 -0.544 0.000 1.529 108 C CB -0.145 27.406 27.740 -0.315 0.000 1.880 108 C HN 1.098 nan 8.230 nan 0.000 0.417 109 G N 1.887 110.195 108.800 -0.820 0.000 2.432 109 G HA2 -0.064 3.896 3.960 -0.000 0.000 0.219 109 G HA3 -0.064 3.896 3.960 -0.000 0.000 0.219 109 G C 1.581 176.326 174.900 -0.259 0.000 1.135 109 G CA 1.019 45.769 45.100 -0.582 0.000 0.767 109 G HN 0.808 nan 8.290 nan 0.000 0.550 110 A N -0.181 122.522 122.820 -0.195 0.000 2.209 110 A HA 0.493 4.813 4.320 -0.000 0.000 0.212 110 A C 1.683 179.215 177.584 -0.087 0.000 1.158 110 A CA 1.387 53.365 52.037 -0.097 0.000 0.742 110 A CB -0.690 18.266 19.000 -0.074 0.000 0.790 110 A HN 1.763 nan 8.150 nan 0.000 0.472 111 G N -0.622 108.092 108.800 -0.143 0.000 2.693 111 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.226 111 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.226 111 G C 0.252 175.108 174.900 -0.074 0.000 1.354 111 G CA 0.117 45.160 45.100 -0.095 0.000 0.873 111 G HN 1.715 nan 8.290 nan 0.000 0.562 112 S N -1.353 114.326 115.700 -0.035 0.000 2.645 112 S HA 0.528 4.998 4.470 -0.000 0.000 0.266 112 S C 1.519 176.111 174.600 -0.013 0.000 1.258 112 S CA 0.228 58.413 58.200 -0.025 0.000 0.990 112 S CB 1.676 64.877 63.200 0.002 0.000 0.967 112 S HN 1.616 nan 8.310 nan 0.000 0.556 113 V N 1.752 121.656 119.914 -0.016 0.000 2.490 113 V HA -0.145 3.975 4.120 -0.000 0.000 0.250 113 V C 2.709 178.823 176.094 0.035 0.000 1.061 113 V CA 2.413 64.716 62.300 0.005 0.000 1.064 113 V CB -1.505 30.318 31.823 -0.001 0.000 0.670 113 V HN 1.053 nan 8.190 nan 0.000 0.461 114 T N -0.372 114.200 114.554 0.031 0.000 2.746 114 T HA -0.196 4.154 4.350 -0.000 0.000 0.267 114 T C 1.651 176.385 174.700 0.057 0.000 1.039 114 T CA 1.713 63.845 62.100 0.053 0.000 1.142 114 T CB -0.345 68.544 68.868 0.036 0.000 0.866 114 T HN 0.496 nan 8.240 nan 0.000 0.444 115 D N 0.867 121.294 120.400 0.046 0.000 2.117 115 D HA -0.029 4.611 4.640 -0.000 0.000 0.198 115 D C 2.073 178.420 176.300 0.077 0.000 0.982 115 D CA 0.573 54.606 54.000 0.055 0.000 0.828 115 D CB -0.429 40.396 40.800 0.042 0.000 0.967 115 D HN 0.196 nan 8.370 nan 0.000 0.464 116 L N 0.824 122.087 121.223 0.067 0.000 2.083 116 L HA -0.121 4.219 4.340 -0.000 0.000 0.209 116 L C 2.137 179.071 176.870 0.107 0.000 1.083 116 L CA 1.250 56.136 54.840 0.076 0.000 0.752 116 L CB -0.278 41.792 42.059 0.019 0.000 0.899 116 L HN -0.038 nan 8.230 nan 0.000 0.433 117 I N -0.284 120.345 120.570 0.098 0.000 2.286 117 I HA -0.248 3.922 4.170 -0.000 0.000 0.245 117 I C 2.848 179.029 176.117 0.107 0.000 1.104 117 I CA 1.509 62.873 61.300 0.106 0.000 1.397 117 I CB -0.708 37.351 38.000 0.098 0.000 1.072 117 I HN 0.255 nan 8.210 nan 0.000 0.417 118 K N 0.464 120.922 120.400 0.096 0.000 2.147 118 K HA -0.137 4.183 4.320 -0.000 0.000 0.205 118 K C 1.672 178.332 176.600 0.100 0.000 1.049 118 K CA 1.808 58.146 56.287 0.085 0.000 0.936 118 K CB -0.953 31.589 32.500 0.070 0.000 0.722 118 K HN 0.374 nan 8.250 nan 0.000 0.446 119 N N -0.098 118.685 118.700 0.138 0.000 2.415 119 N HA -0.008 4.732 4.740 -0.000 0.000 0.176 119 N C 0.177 175.822 175.510 0.226 0.000 1.042 119 N CA 0.605 53.757 53.050 0.170 0.000 0.902 119 N CB 0.196 38.809 38.487 0.210 0.000 0.986 119 N HN 0.418 nan 8.380 nan 0.000 0.447 120 T N 1.663 116.375 114.554 0.263 0.000 2.884 120 T HA 0.320 4.669 4.350 -0.000 0.000 0.298 120 T C 0.589 175.376 174.700 0.145 0.000 0.998 120 T CA -0.382 61.889 62.100 0.284 0.000 1.124 120 T CB 0.865 69.874 68.868 0.234 0.000 0.931 120 T HN 0.250 nan 8.240 nan 0.000 0.531 121 K N 1.140 121.605 120.400 0.109 0.000 2.412 121 K HA 0.479 4.799 4.320 -0.000 0.000 0.281 121 K C 1.406 178.031 176.600 0.042 0.000 1.027 121 K CA -0.043 56.279 56.287 0.058 0.000 0.989 121 K CB -0.773 31.748 32.500 0.036 0.000 0.935 121 K HN 1.336 nan 8.250 nan 0.000 0.475 122 G N 1.379 110.202 108.800 0.037 0.000 2.159 122 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.256 122 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.256 122 G C 0.449 175.378 174.900 0.049 0.000 0.977 122 G CA 0.388 45.507 45.100 0.032 0.000 0.652 122 G HN 1.464 nan 8.290 nan 0.000 0.531 123 N N -0.043 118.695 118.700 0.063 0.000 2.716 123 N HA -0.188 4.551 4.740 -0.000 0.000 0.250 123 N C 0.406 175.970 175.510 0.091 0.000 1.033 123 N CA 2.255 55.350 53.050 0.076 0.000 0.727 123 N CB -1.722 36.804 38.487 0.065 0.000 0.950 123 N HN 1.756 nan 8.380 nan 0.000 0.541 124 T N -2.689 111.921 114.554 0.093 0.000 2.909 124 T HA 0.710 5.060 4.350 -0.000 0.000 0.299 124 T C -0.021 174.732 174.700 0.088 0.000 1.073 124 T CA -0.977 61.203 62.100 0.133 0.000 0.999 124 T CB 2.290 71.269 68.868 0.185 0.000 1.098 124 T HN 0.101 nan 8.240 nan 0.000 0.477 125 L N 1.894 123.185 121.223 0.113 0.000 2.334 125 L HA 0.526 4.866 4.340 -0.000 0.000 0.275 125 L C 0.604 177.458 176.870 -0.027 0.000 1.036 125 L CA -1.295 53.561 54.840 0.027 0.000 0.807 125 L CB 1.483 43.635 42.059 0.155 0.000 1.231 125 L HN 0.648 nan 8.230 nan 0.000 0.438 126 K N 1.402 121.583 120.400 -0.365 0.000 2.448 126 K HA -0.052 4.268 4.320 -0.000 0.000 0.278 126 K C 0.901 177.458 176.600 -0.072 0.000 1.009 126 K CA 0.087 56.179 56.287 -0.326 0.000 0.995 126 K CB 0.787 32.839 32.500 -0.746 0.000 0.917 126 K HN 0.553 nan 8.250 nan 0.000 0.481 127 E N 2.685 122.925 120.200 0.067 0.000 2.130 127 E HA -0.317 4.033 4.350 -0.000 0.000 0.196 127 E C 2.116 178.717 176.600 0.002 0.000 0.998 127 E CA 2.009 58.433 56.400 0.041 0.000 0.806 127 E CB 0.251 30.060 29.700 0.181 0.000 0.738 127 E HN 0.737 nan 8.360 nan 0.000 0.459 128 E N -0.094 120.126 120.200 0.032 0.000 2.150 128 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 128 E C 1.379 178.093 176.600 0.191 0.000 0.985 128 E CA 1.309 57.745 56.400 0.061 0.000 0.814 128 E CB -0.946 28.808 29.700 0.090 0.000 0.752 128 E HN 0.385 nan 8.360 nan 0.000 0.466 129 W N 0.156 121.426 121.300 -0.050 0.000 2.409 129 W HA 0.153 4.813 4.660 -0.000 0.000 0.299 129 W C 2.260 178.765 176.519 -0.023 0.000 1.203 129 W CA 0.468 57.804 57.345 -0.014 0.000 1.298 129 W CB -0.879 28.568 29.460 -0.023 0.000 1.127 129 W HN 0.270 nan 8.180 nan 0.000 0.528 130 I N 0.382 121.046 120.570 0.157 0.000 2.163 130 I HA -0.332 3.838 4.170 -0.000 0.000 0.243 130 I C 2.539 178.615 176.117 -0.068 0.000 1.085 130 I CA 1.745 63.060 61.300 0.024 0.000 1.347 130 I CB -1.059 36.863 38.000 -0.130 0.000 1.044 130 I HN -0.107 nan 8.210 nan 0.000 0.408 131 A N 0.071 122.728 122.820 -0.272 0.000 1.933 131 A HA -0.285 4.035 4.320 -0.000 0.000 0.218 131 A C 2.300 179.677 177.584 -0.346 0.000 1.175 131 A CA 1.743 53.349 52.037 -0.718 0.000 0.628 131 A CB -0.991 17.360 19.000 -1.080 0.000 0.814 131 A HN 0.554 nan 8.150 nan 0.000 0.444 132 Y N 0.418 120.574 120.300 -0.239 0.000 2.133 132 Y HA -0.131 4.419 4.550 -0.000 0.000 0.287 132 Y C 1.980 177.801 175.900 -0.133 0.000 1.134 132 Y CA 1.643 59.642 58.100 -0.169 0.000 1.133 132 Y CB -0.359 38.019 38.460 -0.138 0.000 0.987 132 Y HN 0.247 nan 8.280 nan 0.000 0.502 133 I N -0.778 119.655 120.570 -0.228 0.000 2.179 133 I HA -0.386 3.784 4.170 -0.000 0.000 0.242 133 I C 2.523 178.522 176.117 -0.198 0.000 1.088 133 I CA 1.395 62.548 61.300 -0.246 0.000 1.357 133 I CB -0.767 37.191 38.000 -0.070 0.000 1.051 133 I HN 0.318 nan 8.210 nan 0.000 0.409 134 C N 0.318 119.544 119.300 -0.123 0.000 2.413 134 C HA -0.161 4.299 4.460 -0.000 0.000 0.276 134 C C 2.970 177.900 174.990 -0.099 0.000 1.248 134 C CA 0.722 59.707 59.018 -0.055 0.000 1.742 134 C CB -1.203 26.530 27.740 -0.012 0.000 2.017 134 C HN 0.452 nan 8.230 nan 0.000 0.481 135 R N 0.955 121.339 120.500 -0.194 0.000 2.081 135 R HA -0.115 4.225 4.340 -0.000 0.000 0.235 135 R C 2.035 178.241 176.300 -0.156 0.000 1.131 135 R CA 1.490 57.492 56.100 -0.164 0.000 0.960 135 R CB -0.307 29.881 30.300 -0.187 0.000 0.856 135 R HN 0.526 nan 8.270 nan 0.000 0.436 136 E N 0.529 120.573 120.200 -0.260 0.000 2.106 136 E HA -0.133 4.217 4.350 -0.000 0.000 0.192 136 E C 2.131 178.649 176.600 -0.137 0.000 0.984 136 E CA 0.884 57.145 56.400 -0.233 0.000 0.806 136 E CB -0.222 29.239 29.700 -0.398 0.000 0.750 136 E HN 0.423 nan 8.360 nan 0.000 0.458 137 I N 0.593 121.085 120.570 -0.129 0.000 2.179 137 I HA -0.262 3.908 4.170 -0.000 0.000 0.242 137 I C 2.333 178.403 176.117 -0.079 0.000 1.088 137 I CA 0.591 61.833 61.300 -0.097 0.000 1.357 137 I CB -0.210 37.745 38.000 -0.075 0.000 1.051 137 I HN 0.078 nan 8.210 nan 0.000 0.409 138 L N 0.797 121.995 121.223 -0.042 0.000 2.079 138 L HA -0.184 4.156 4.340 -0.000 0.000 0.210 138 L C 2.590 179.431 176.870 -0.048 0.000 1.081 138 L CA 1.808 56.640 54.840 -0.015 0.000 0.752 138 L CB -0.807 41.280 42.059 0.047 0.000 0.896 138 L HN 0.123 nan 8.230 nan 0.000 0.433 139 R N -1.380 119.097 120.500 -0.039 0.000 2.075 139 R HA -0.086 4.254 4.340 -0.000 0.000 0.232 139 R C 2.191 178.414 176.300 -0.130 0.000 1.126 139 R CA 1.120 57.212 56.100 -0.013 0.000 0.963 139 R CB -0.803 29.537 30.300 0.067 0.000 0.858 139 R HN 0.511 nan 8.270 nan 0.000 0.435 140 G N 0.960 109.674 108.800 -0.144 0.000 2.421 140 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.216 140 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.216 140 G C 1.425 176.201 174.900 -0.207 0.000 1.171 140 G CA 0.413 45.376 45.100 -0.229 0.000 0.775 140 G HN 0.117 nan 8.290 nan 0.000 0.543 141 L N 0.613 121.704 121.223 -0.221 0.000 2.017 141 L HA -0.113 4.226 4.340 -0.000 0.000 0.208 141 L C 3.143 179.672 176.870 -0.567 0.000 1.073 141 L CA 1.375 55.961 54.840 -0.424 0.000 0.745 141 L CB -0.459 41.366 42.059 -0.389 0.000 0.894 141 L HN 0.380 nan 8.230 nan 0.000 0.432 142 S N -0.822 114.701 115.700 -0.295 0.000 2.374 142 S HA -0.327 4.143 4.470 -0.000 0.000 0.227 142 S C 2.055 176.583 174.600 -0.119 0.000 1.037 142 S CA 1.928 60.030 58.200 -0.162 0.000 1.024 142 S CB -0.318 62.850 63.200 -0.052 0.000 0.861 142 S HN 0.626 nan 8.310 nan 0.000 0.456 143 H N 0.761 119.688 119.070 -0.239 0.000 2.321 143 H HA 0.051 4.607 4.556 -0.000 0.000 0.300 143 H C 1.962 177.294 175.328 0.006 0.000 1.087 143 H CA 2.158 58.120 56.048 -0.143 0.000 1.319 143 H CB -0.439 29.026 29.762 -0.494 0.000 1.379 143 H HN 0.390 nan 8.280 nan 0.000 0.501 144 L N -0.737 120.395 121.223 -0.152 0.000 2.056 144 L HA -0.162 4.178 4.340 -0.000 0.000 0.207 144 L C 2.443 179.254 176.870 -0.099 0.000 1.078 144 L CA 1.600 56.363 54.840 -0.129 0.000 0.749 144 L CB -0.579 41.499 42.059 0.033 0.000 0.901 144 L HN 0.517 nan 8.230 nan 0.000 0.433 145 H N -0.890 118.013 119.070 -0.277 0.000 2.389 145 H HA -0.160 4.396 4.556 -0.000 0.000 0.299 145 H C 2.297 177.234 175.328 -0.653 0.000 1.081 145 H CA 0.795 56.443 56.048 -0.667 0.000 1.345 145 H CB 0.168 29.565 29.762 -0.607 0.000 1.393 145 H HN 0.400 nan 8.280 nan 0.000 0.520 146 Q N 0.174 119.835 119.800 -0.232 0.000 2.170 146 Q HA -0.157 4.183 4.340 -0.000 0.000 0.203 146 Q C 1.029 176.848 176.000 -0.303 0.000 0.976 146 Q CA 1.275 56.939 55.803 -0.232 0.000 0.858 146 Q CB 0.107 28.744 28.738 -0.169 0.000 0.907 146 Q HN 0.650 nan 8.270 nan 0.000 0.433 147 H N 0.264 119.185 119.070 -0.247 0.000 2.524 147 H HA 0.120 4.676 4.556 -0.000 0.000 0.280 147 H C -0.400 174.815 175.328 -0.189 0.000 1.018 147 H CA 0.122 56.053 56.048 -0.196 0.000 1.165 147 H CB 0.321 29.923 29.762 -0.267 0.000 1.411 147 H HN 0.042 nan 8.280 nan 0.000 0.569 148 K N -0.425 119.927 120.400 -0.079 0.000 3.150 148 K HA -0.140 4.179 4.320 -0.000 0.000 0.267 148 K C -0.957 175.754 176.600 0.186 0.000 1.028 148 K CA 0.333 56.711 56.287 0.152 0.000 0.753 148 K CB -2.455 30.168 32.500 0.205 0.000 1.288 148 K HN 0.112 nan 8.250 nan 0.000 0.473 149 V N 1.599 121.564 119.914 0.084 0.000 2.540 149 V HA 0.487 4.607 4.120 -0.000 0.000 0.302 149 V C 0.502 176.781 176.094 0.309 0.000 1.035 149 V CA -0.851 61.484 62.300 0.058 0.000 0.873 149 V CB 1.984 33.638 31.823 -0.282 0.000 0.992 149 V HN 0.225 nan 8.190 nan 0.000 0.428 150 I N 3.845 124.598 120.570 0.305 0.000 2.336 150 I HA 0.355 4.524 4.170 -0.000 0.000 0.292 150 I C 1.399 177.684 176.117 0.280 0.000 0.991 150 I CA -0.563 60.951 61.300 0.356 0.000 1.227 150 I CB 1.157 39.311 38.000 0.258 0.000 1.366 150 I HN 0.734 nan 8.210 nan 0.000 0.466 151 H N 6.853 126.040 119.070 0.195 0.000 2.357 151 H HA -0.052 4.504 4.556 -0.000 0.000 0.301 151 H C 1.083 176.406 175.328 -0.009 0.000 1.082 151 H CA 1.581 57.638 56.048 0.014 0.000 1.342 151 H CB 0.438 30.147 29.762 -0.089 0.000 1.389 151 H HN 0.595 nan 8.280 nan 0.000 0.511 152 R N -0.093 120.545 120.500 0.230 0.000 3.922 152 R HA -0.179 4.161 4.340 -0.000 0.000 0.447 152 R C -0.504 175.879 176.300 0.138 0.000 1.035 152 R CA 1.322 57.511 56.100 0.149 0.000 1.289 152 R CB -1.879 28.483 30.300 0.103 0.000 1.906 152 R HN 0.464 nan 8.270 nan 0.000 0.540 153 D N 0.193 120.771 120.400 0.296 0.000 3.100 153 D HA 0.213 4.852 4.640 -0.000 0.000 0.350 153 D C -0.455 175.859 176.300 0.023 0.000 1.310 153 D CA -0.279 53.811 54.000 0.150 0.000 0.741 153 D CB 0.203 41.042 40.800 0.065 0.000 1.248 153 D HN -0.012 nan 8.370 nan 0.000 0.527 154 I N 2.580 123.099 120.570 -0.086 0.000 2.436 154 I HA 0.210 4.380 4.170 -0.000 0.000 0.289 154 I C 0.559 176.512 176.117 -0.274 0.000 1.083 154 I CA 0.254 61.399 61.300 -0.258 0.000 1.372 154 I CB -0.024 37.867 38.000 -0.182 0.000 1.408 154 I HN 0.207 nan 8.210 nan 0.000 0.516 155 K N 2.989 123.131 120.400 -0.431 0.000 2.607 155 K HA 0.462 4.782 4.320 -0.000 0.000 0.287 155 K C 0.645 176.996 176.600 -0.415 0.000 0.996 155 K CA -0.695 55.137 56.287 -0.759 0.000 0.876 155 K CB 0.523 32.053 32.500 -1.617 0.000 1.496 155 K HN 0.306 nan 8.250 nan 0.000 0.415 156 G N 0.559 109.192 108.800 -0.278 0.000 2.503 156 G HA2 -0.344 3.615 3.960 -0.000 0.000 0.221 156 G HA3 -0.344 3.615 3.960 -0.000 0.000 0.221 156 G C 1.140 175.971 174.900 -0.115 0.000 1.131 156 G CA 1.281 46.320 45.100 -0.101 0.000 0.756 156 G HN 0.746 nan 8.290 nan 0.000 0.572 157 Q N 0.064 119.756 119.800 -0.180 0.000 2.181 157 Q HA -0.110 4.230 4.340 -0.000 0.000 0.205 157 Q C 1.402 177.398 176.000 -0.007 0.000 0.980 157 Q CA 1.188 56.934 55.803 -0.096 0.000 0.862 157 Q CB -0.059 28.571 28.738 -0.181 0.000 0.905 157 Q HN 0.409 nan 8.270 nan 0.000 0.429 158 N N -0.573 118.076 118.700 -0.086 0.000 2.230 158 N HA 0.094 4.834 4.740 -0.000 0.000 0.202 158 N C -0.989 174.465 175.510 -0.093 0.000 1.119 158 N CA 0.148 53.172 53.050 -0.043 0.000 0.851 158 N CB 1.267 39.720 38.487 -0.058 0.000 0.990 158 N HN -0.071 nan 8.380 nan 0.000 0.497 159 V N 2.414 122.268 119.914 -0.100 0.000 2.350 159 V HA 0.411 4.531 4.120 -0.000 0.000 0.285 159 V C 0.036 176.082 176.094 -0.079 0.000 1.014 159 V CA -0.625 61.615 62.300 -0.101 0.000 0.831 159 V CB 1.600 33.361 31.823 -0.105 0.000 1.000 159 V HN -0.023 nan 8.190 nan 0.000 0.433 160 L N 5.285 126.457 121.223 -0.086 0.000 2.332 160 L HA 0.719 5.059 4.340 -0.000 0.000 0.269 160 L C -0.758 176.051 176.870 -0.100 0.000 1.016 160 L CA -0.859 53.923 54.840 -0.097 0.000 0.809 160 L CB 1.989 43.973 42.059 -0.126 0.000 1.280 160 L HN 0.394 nan 8.230 nan 0.000 0.447 161 L N 0.206 121.363 121.223 -0.110 0.000 2.362 161 L HA 0.524 4.864 4.340 -0.000 0.000 0.271 161 L C 0.339 177.133 176.870 -0.127 0.000 1.002 161 L CA -0.493 54.287 54.840 -0.100 0.000 0.818 161 L CB 2.147 44.154 42.059 -0.087 0.000 1.298 161 L HN 0.680 nan 8.230 nan 0.000 0.420 162 T N -2.724 111.770 114.554 -0.100 0.000 2.824 162 T HA 0.231 4.581 4.350 -0.000 0.000 0.277 162 T C 0.817 175.472 174.700 -0.075 0.000 0.975 162 T CA -0.518 61.522 62.100 -0.101 0.000 0.966 162 T CB 1.051 69.886 68.868 -0.055 0.000 1.054 162 T HN 0.672 nan 8.240 nan 0.000 0.533 163 E N 0.214 120.384 120.200 -0.050 0.000 2.265 163 E HA -0.100 4.250 4.350 -0.000 0.000 0.196 163 E C 1.224 177.809 176.600 -0.024 0.000 0.996 163 E CA 0.728 57.114 56.400 -0.023 0.000 0.832 163 E CB -0.032 29.675 29.700 0.012 0.000 0.756 163 E HN 0.478 nan 8.360 nan 0.000 0.491 164 N N -0.203 118.484 118.700 -0.023 0.000 2.314 164 N HA 0.113 4.853 4.740 -0.000 0.000 0.200 164 N C -0.110 175.375 175.510 -0.042 0.000 1.135 164 N CA 0.721 53.755 53.050 -0.028 0.000 0.835 164 N CB 1.087 39.566 38.487 -0.014 0.000 0.989 164 N HN 0.076 nan 8.380 nan 0.000 0.478 165 A N 0.504 123.294 122.820 -0.050 0.000 2.872 165 A HA -0.248 4.072 4.320 -0.000 0.000 0.273 165 A C -0.058 177.547 177.584 0.035 0.000 1.442 165 A CA 0.723 52.731 52.037 -0.049 0.000 0.801 165 A CB -2.292 16.633 19.000 -0.125 0.000 1.031 165 A HN 0.468 nan 8.150 nan 0.000 0.582 166 E N -0.532 119.676 120.200 0.014 0.000 2.283 166 E HA 0.466 4.816 4.350 -0.000 0.000 0.278 166 E C -0.076 176.510 176.600 -0.025 0.000 1.027 166 E CA -0.539 55.875 56.400 0.023 0.000 0.843 166 E CB 1.612 31.312 29.700 0.001 0.000 1.062 166 E HN 0.323 nan 8.360 nan 0.000 0.401 167 V N 3.709 123.583 119.914 -0.066 0.000 2.383 167 V HA 0.255 4.375 4.120 -0.000 0.000 0.275 167 V C -0.149 175.896 176.094 -0.082 0.000 1.036 167 V CA -0.412 61.822 62.300 -0.110 0.000 0.889 167 V CB 0.807 32.504 31.823 -0.209 0.000 0.985 167 V HN 0.592 nan 8.190 nan 0.000 0.459 168 K N 4.729 125.086 120.400 -0.071 0.000 2.443 168 K HA 0.639 4.959 4.320 -0.000 0.000 0.252 168 K C -1.173 175.401 176.600 -0.042 0.000 0.933 168 K CA -0.514 55.748 56.287 -0.043 0.000 0.792 168 K CB 2.237 34.711 32.500 -0.044 0.000 1.185 168 K HN 0.529 nan 8.250 nan 0.000 0.425 169 L N 3.803 125.023 121.223 -0.005 0.000 2.326 169 L HA 0.488 4.828 4.340 -0.000 0.000 0.278 169 L C 0.179 177.102 176.870 0.088 0.000 1.092 169 L CA -0.784 54.052 54.840 -0.007 0.000 0.810 169 L CB 0.801 42.853 42.059 -0.013 0.000 1.153 169 L HN 0.410 nan 8.230 nan 0.000 0.439 170 V N -1.182 118.763 119.914 0.051 0.000 3.164 170 V HA 0.641 4.761 4.120 -0.000 0.000 0.313 170 V C -0.751 175.367 176.094 0.041 0.000 1.188 170 V CA -0.894 61.450 62.300 0.073 0.000 1.058 170 V CB 1.699 33.492 31.823 -0.050 0.000 1.110 170 V HN 0.820 nan 8.190 nan 0.000 0.453 171 D N -0.396 120.027 120.400 0.039 0.000 4.844 171 D HA -0.196 4.444 4.640 -0.000 0.000 0.239 171 D C -0.775 175.298 176.300 -0.379 0.000 1.115 171 D CA 0.908 54.905 54.000 -0.004 0.000 1.241 171 D CB -0.978 39.912 40.800 0.150 0.000 0.748 171 D HN 0.672 nan 8.370 nan 0.000 0.368 172 F N 1.720 121.607 119.950 -0.105 0.000 2.708 172 F HA 0.399 4.926 4.527 -0.000 0.000 0.300 172 F C 2.039 177.789 175.800 -0.083 0.000 1.118 172 F CA 0.012 57.911 58.000 -0.168 0.000 1.307 172 F CB 0.750 39.687 39.000 -0.105 0.000 0.986 172 F HN 0.417 nan 8.300 nan 0.000 0.522 173 G N 0.172 109.000 108.800 0.046 0.000 2.404 173 G HA2 -0.157 3.803 3.960 -0.000 0.000 0.215 173 G HA3 -0.157 3.803 3.960 -0.000 0.000 0.215 173 G C 1.655 176.569 174.900 0.022 0.000 1.174 173 G CA 1.063 46.193 45.100 0.050 0.000 0.780 173 G HN 0.199 nan 8.290 nan 0.000 0.537 174 V N 0.751 120.654 119.914 -0.018 0.000 2.548 174 V HA -0.110 4.010 4.120 -0.000 0.000 0.249 174 V C 2.939 179.036 176.094 0.005 0.000 1.055 174 V CA 1.938 64.232 62.300 -0.010 0.000 1.065 174 V CB -0.109 31.701 31.823 -0.021 0.000 0.681 174 V HN 0.446 nan 8.190 nan 0.000 0.462 175 S N -0.104 115.583 115.700 -0.022 0.000 2.399 175 S HA -0.106 4.363 4.470 -0.000 0.000 0.231 175 S C 1.956 176.601 174.600 0.074 0.000 1.022 175 S CA 1.547 59.768 58.200 0.036 0.000 0.983 175 S CB -0.106 63.139 63.200 0.074 0.000 0.803 175 S HN 0.630 nan 8.310 nan 0.000 0.480 176 A N 0.073 122.935 122.820 0.070 0.000 2.014 176 A HA 0.435 4.755 4.320 -0.000 0.000 0.210 176 A C 1.451 179.061 177.584 0.044 0.000 1.188 176 A CA 0.870 52.945 52.037 0.063 0.000 0.731 176 A CB -0.917 18.124 19.000 0.068 0.000 0.858 176 A HN 0.679 nan 8.150 nan 0.000 0.464 191 T N -0.013 114.521 114.554 -0.034 0.000 2.833 191 T HA 0.679 5.029 4.350 -0.000 0.000 0.297 191 T C -1.912 172.743 174.700 -0.074 0.000 1.015 191 T CA -1.546 60.525 62.100 -0.048 0.000 0.963 191 T CB 2.496 71.511 68.868 0.245 0.000 0.955 191 T HN 0.341 nan 8.240 nan 0.000 0.449 192 P HA 0.169 nan 4.420 nan 0.000 0.267 192 P C 0.515 177.736 177.300 -0.131 0.000 1.289 192 P CA -0.235 62.750 63.100 -0.193 0.000 0.866 192 P CB -0.095 31.468 31.700 -0.229 0.000 1.309 193 Y N -1.222 119.108 120.300 0.050 0.000 2.241 193 Y HA -0.129 4.420 4.550 -0.000 0.000 0.286 193 Y C 2.144 177.902 175.900 -0.237 0.000 1.166 193 Y CA 1.034 58.991 58.100 -0.239 0.000 1.203 193 Y CB -1.126 36.930 38.460 -0.673 0.000 0.977 193 Y HN 0.107 nan 8.280 nan 0.000 0.529 194 W N -1.377 120.037 121.300 0.191 0.000 3.211 194 W HA 0.250 4.909 4.660 -0.000 0.000 0.292 194 W C 0.111 176.765 176.519 0.225 0.000 1.268 194 W CA -0.366 57.094 57.345 0.193 0.000 1.702 194 W CB -0.089 29.443 29.460 0.120 0.000 1.092 194 W HN 0.009 nan 8.180 nan 0.000 0.643 195 M N 0.992 120.758 119.600 0.276 0.000 2.238 195 M HA 0.211 4.691 4.480 -0.000 0.000 0.350 195 M C 0.710 176.909 176.300 -0.169 0.000 1.321 195 M CA 0.109 55.438 55.300 0.048 0.000 1.097 195 M CB 0.750 33.315 32.600 -0.059 0.000 1.713 195 M HN -0.227 nan 8.290 nan 0.000 0.455 196 A N 5.573 128.139 122.820 -0.424 0.000 2.386 196 A HA 0.343 4.663 4.320 -0.000 0.000 0.248 196 A C -1.825 175.255 177.584 -0.840 0.000 1.082 196 A CA -1.374 50.024 52.037 -1.064 0.000 0.789 196 A CB -0.257 18.377 19.000 -0.611 0.000 1.025 196 A HN 0.627 nan 8.150 nan 0.000 0.490 197 P HA -0.209 nan 4.420 nan 0.000 0.216 197 P C 1.296 178.367 177.300 -0.383 0.000 1.150 197 P CA 1.666 64.424 63.100 -0.569 0.000 0.837 197 P CB 0.092 31.472 31.700 -0.533 0.000 0.786 198 E N -0.183 119.790 120.200 -0.379 0.000 2.204 198 E HA -0.096 4.253 4.350 -0.000 0.000 0.194 198 E C 1.754 178.175 176.600 -0.300 0.000 0.989 198 E CA 1.255 57.482 56.400 -0.289 0.000 0.824 198 E CB -1.290 28.186 29.700 -0.373 0.000 0.756 198 E HN 0.121 nan 8.360 nan 0.000 0.477 199 V N 1.523 121.163 119.914 -0.457 0.000 2.488 199 V HA -0.151 3.969 4.120 -0.000 0.000 0.246 199 V C 2.519 178.427 176.094 -0.309 0.000 1.046 199 V CA 1.223 63.173 62.300 -0.583 0.000 1.053 199 V CB -0.414 30.972 31.823 -0.727 0.000 0.679 199 V HN 0.163 nan 8.190 nan 0.000 0.458 200 I N 0.803 121.217 120.570 -0.261 0.000 2.286 200 I HA -0.144 4.026 4.170 -0.000 0.000 0.245 200 I C 2.678 178.721 176.117 -0.123 0.000 1.104 200 I CA 1.261 62.458 61.300 -0.172 0.000 1.397 200 I CB -0.610 37.286 38.000 -0.173 0.000 1.072 200 I HN 0.249 nan 8.210 nan 0.000 0.417 201 A N 0.095 122.835 122.820 -0.133 0.000 1.986 201 A HA -0.264 4.056 4.320 -0.000 0.000 0.220 201 A C 2.409 179.964 177.584 -0.048 0.000 1.171 201 A CA 1.864 53.849 52.037 -0.087 0.000 0.640 201 A CB -1.317 17.630 19.000 -0.090 0.000 0.811 201 A HN 0.573 nan 8.150 nan 0.000 0.451 202 C N -0.573 118.704 119.300 -0.039 0.000 2.410 202 C HA 0.052 4.512 4.460 -0.000 0.000 0.281 202 C C 1.678 176.666 174.990 -0.003 0.000 1.318 202 C CA 0.803 59.824 59.018 0.005 0.000 1.776 202 C CB -1.610 26.168 27.740 0.063 0.000 1.942 202 C HN 0.756 nan 8.230 nan 0.000 0.508 203 D N -0.115 120.273 120.400 -0.019 0.000 2.485 203 D HA 0.528 5.168 4.640 -0.000 0.000 0.221 203 D C 0.142 176.435 176.300 -0.011 0.000 1.112 203 D CA 1.274 55.267 54.000 -0.012 0.000 0.911 203 D CB -0.160 40.631 40.800 -0.015 0.000 1.019 203 D HN 0.873 nan 8.370 nan 0.000 0.516 207 D N 0.324 120.717 120.400 -0.011 0.000 2.453 207 D HA 0.549 5.189 4.640 -0.000 0.000 0.223 207 D C 0.177 176.468 176.300 -0.016 0.000 1.183 207 D CA 0.271 54.262 54.000 -0.016 0.000 0.933 207 D CB 0.590 41.378 40.800 -0.021 0.000 1.038 207 D HN 0.709 nan 8.370 nan 0.000 0.513 208 A N 1.474 124.288 122.820 -0.011 0.000 2.324 208 A HA 0.945 5.264 4.320 -0.000 0.000 0.330 208 A C 0.682 178.260 177.584 -0.011 0.000 1.165 208 A CA 0.239 52.273 52.037 -0.004 0.000 0.813 208 A CB 1.126 20.128 19.000 0.003 0.000 1.197 208 A HN 1.038 nan 8.150 nan 0.000 0.484 209 T N 0.183 114.726 114.554 -0.019 0.000 2.940 209 T HA 0.727 5.077 4.350 -0.000 0.000 0.288 209 T C -0.487 174.172 174.700 -0.068 0.000 1.033 209 T CA -0.412 61.641 62.100 -0.079 0.000 1.033 209 T CB 0.665 69.469 68.868 -0.106 0.000 1.079 209 T HN 1.450 nan 8.240 nan 0.000 0.496 210 Y N 0.347 120.509 120.300 -0.230 0.000 2.588 210 Y HA 0.725 5.275 4.550 -0.000 0.000 0.343 210 Y C -0.725 174.999 175.900 -0.292 0.000 1.065 210 Y CA -1.321 56.567 58.100 -0.353 0.000 1.038 210 Y CB 1.345 39.602 38.460 -0.338 0.000 1.297 210 Y HN 0.745 nan 8.280 nan 0.000 0.467 211 D N 0.321 120.632 120.400 -0.148 0.000 3.096 211 D HA 0.279 4.919 4.640 -0.000 0.000 0.277 211 D C 0.284 176.459 176.300 -0.208 0.000 1.256 211 D CA -0.607 53.177 54.000 -0.360 0.000 1.044 211 D CB 0.042 40.574 40.800 -0.447 0.000 1.318 211 D HN 0.319 nan 8.370 nan 0.000 0.622 212 F N 0.197 120.053 119.950 -0.157 0.000 2.269 212 F HA 0.094 4.621 4.527 -0.000 0.000 0.301 212 F C 2.088 177.765 175.800 -0.205 0.000 1.082 212 F CA 0.787 58.529 58.000 -0.430 0.000 1.360 212 F CB -0.796 37.698 39.000 -0.842 0.000 1.041 212 F HN 0.130 nan 8.300 nan 0.000 0.512 213 K N 0.401 120.869 120.400 0.114 0.000 2.280 213 K HA -0.132 4.188 4.320 -0.000 0.000 0.202 213 K C 2.208 178.912 176.600 0.172 0.000 1.047 213 K CA 1.356 57.742 56.287 0.166 0.000 0.942 213 K CB -0.375 32.238 32.500 0.188 0.000 0.739 213 K HN 0.362 nan 8.250 nan 0.000 0.457 214 S N 1.217 116.991 115.700 0.123 0.000 2.402 214 S HA -0.154 4.315 4.470 -0.000 0.000 0.229 214 S C 1.421 176.132 174.600 0.185 0.000 1.021 214 S CA 1.224 59.477 58.200 0.088 0.000 0.974 214 S CB -0.172 63.001 63.200 -0.046 0.000 0.800 214 S HN 0.172 nan 8.310 nan 0.000 0.484 215 D N 1.936 122.472 120.400 0.228 0.000 2.218 215 D HA 0.039 4.679 4.640 -0.000 0.000 0.204 215 D C 1.815 178.251 176.300 0.226 0.000 0.976 215 D CA 0.765 54.915 54.000 0.251 0.000 0.853 215 D CB -0.300 40.722 40.800 0.370 0.000 0.939 215 D HN 0.439 nan 8.370 nan 0.000 0.481 216 L N -0.462 120.904 121.223 0.238 0.000 2.240 216 L HA -0.025 4.315 4.340 -0.000 0.000 0.211 216 L C 2.454 179.401 176.870 0.130 0.000 1.106 216 L CA 0.377 55.318 54.840 0.168 0.000 0.793 216 L CB -0.273 41.881 42.059 0.159 0.000 0.927 216 L HN 0.177 nan 8.230 nan 0.000 0.446 217 W N 1.381 122.691 121.300 0.016 0.000 2.380 217 W HA -0.188 4.472 4.660 -0.000 0.000 0.317 217 W C 2.390 178.921 176.519 0.020 0.000 1.196 217 W CA 1.792 59.130 57.345 -0.012 0.000 1.307 217 W CB -0.312 29.139 29.460 -0.014 0.000 1.157 217 W HN 0.097 nan 8.180 nan 0.000 0.483 218 S N 1.601 117.515 115.700 0.356 0.000 2.380 218 S HA -0.284 4.186 4.470 -0.000 0.000 0.229 218 S C 1.755 176.462 174.600 0.178 0.000 1.043 218 S CA 1.933 60.317 58.200 0.307 0.000 1.038 218 S CB -1.014 62.345 63.200 0.265 0.000 0.872 218 S HN 0.331 nan 8.310 nan 0.000 0.456 219 L N 2.046 123.331 121.223 0.103 0.000 2.042 219 L HA -0.015 4.325 4.340 -0.000 0.000 0.210 219 L C 2.257 179.157 176.870 0.050 0.000 1.076 219 L CA 2.195 57.087 54.840 0.086 0.000 0.749 219 L CB -1.342 40.777 42.059 0.101 0.000 0.893 219 L HN 0.291 nan 8.230 nan 0.000 0.432 220 G N -0.043 108.690 108.800 -0.111 0.000 2.422 220 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.218 220 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.218 220 G C 1.504 176.257 174.900 -0.245 0.000 1.146 220 G CA 0.975 45.916 45.100 -0.264 0.000 0.769 220 G HN 0.404 nan 8.290 nan 0.000 0.547 221 I N 1.527 121.957 120.570 -0.233 0.000 2.315 221 I HA -0.092 4.078 4.170 -0.000 0.000 0.248 221 I C 2.816 178.954 176.117 0.036 0.000 1.117 221 I CA 1.386 62.578 61.300 -0.180 0.000 1.404 221 I CB -1.570 36.317 38.000 -0.189 0.000 1.071 221 I HN 0.105 nan 8.210 nan 0.000 0.419 222 T N 1.434 116.125 114.554 0.228 0.000 2.821 222 T HA -0.058 4.292 4.350 -0.000 0.000 0.267 222 T C 2.096 176.892 174.700 0.160 0.000 1.046 222 T CA 1.366 63.632 62.100 0.277 0.000 1.139 222 T CB -0.222 68.766 68.868 0.200 0.000 0.871 222 T HN 0.434 nan 8.240 nan 0.000 0.454 223 A N 1.144 124.043 122.820 0.132 0.000 1.898 223 A HA 0.034 4.354 4.320 -0.000 0.000 0.216 223 A C 2.274 179.915 177.584 0.095 0.000 1.181 223 A CA 1.045 53.191 52.037 0.180 0.000 0.620 223 A CB -0.717 18.477 19.000 0.323 0.000 0.819 223 A HN 0.503 nan 8.150 nan 0.000 0.442 224 I N -0.593 119.952 120.570 -0.041 0.000 2.315 224 I HA -0.239 3.931 4.170 -0.000 0.000 0.248 224 I C 2.540 178.624 176.117 -0.055 0.000 1.117 224 I CA 1.634 62.855 61.300 -0.133 0.000 1.404 224 I CB -0.254 37.616 38.000 -0.217 0.000 1.071 224 I HN 0.539 nan 8.210 nan 0.000 0.419 225 E N 1.073 121.279 120.200 0.009 0.000 2.085 225 E HA -0.261 4.089 4.350 -0.000 0.000 0.194 225 E C 2.336 178.988 176.600 0.085 0.000 0.994 225 E CA 1.418 57.861 56.400 0.073 0.000 0.801 225 E CB -0.002 29.835 29.700 0.229 0.000 0.743 225 E HN 0.437 nan 8.360 nan 0.000 0.453 226 M N -0.168 119.485 119.600 0.088 0.000 2.200 226 M HA -0.059 4.421 4.480 -0.000 0.000 0.265 226 M C 2.386 178.730 176.300 0.074 0.000 1.066 226 M CA 1.222 56.576 55.300 0.089 0.000 1.127 226 M CB 0.008 32.662 32.600 0.090 0.000 1.379 226 M HN 0.200 nan 8.290 nan 0.000 0.420 227 A N 0.374 123.198 122.820 0.008 0.000 1.872 227 A HA -0.114 4.206 4.320 -0.000 0.000 0.214 227 A C 1.796 179.484 177.584 0.174 0.000 1.187 227 A CA 1.445 53.433 52.037 -0.083 0.000 0.614 227 A CB -0.362 18.338 19.000 -0.501 0.000 0.826 227 A HN 0.517 nan 8.150 nan 0.000 0.442 228 E N -2.293 117.963 120.200 0.095 0.000 2.460 228 E HA 0.310 4.660 4.350 -0.000 0.000 0.200 228 E C 1.089 177.738 176.600 0.081 0.000 1.011 228 E CA 0.321 56.791 56.400 0.117 0.000 0.912 228 E CB 0.384 30.116 29.700 0.052 0.000 0.953 228 E HN 0.702 nan 8.360 nan 0.000 0.494 229 G N 1.062 109.905 108.800 0.072 0.000 2.217 229 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.246 229 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.246 229 G C 0.181 175.106 174.900 0.042 0.000 0.990 229 G CA -0.024 45.115 45.100 0.065 0.000 0.627 229 G HN 0.559 nan 8.290 nan 0.000 0.522 230 A N -0.117 122.706 122.820 0.005 0.000 2.604 230 A HA 0.850 5.170 4.320 -0.000 0.000 0.295 230 A C -2.951 174.552 177.584 -0.136 0.000 1.067 230 A CA -0.589 51.418 52.037 -0.050 0.000 0.683 230 A CB 1.893 20.841 19.000 -0.088 0.000 1.281 230 A HN 0.311 nan 8.150 nan 0.000 0.407 231 P HA 0.405 nan 4.420 nan 0.000 0.274 231 P C -2.744 174.339 177.300 -0.362 0.000 1.237 231 P CA -1.214 61.622 63.100 -0.439 0.000 0.793 231 P CB -0.388 30.727 31.700 -0.976 0.000 0.977 232 P HA 0.079 nan 4.420 nan 0.000 0.266 232 P C 0.499 177.702 177.300 -0.162 0.000 1.195 232 P CA 0.367 63.356 63.100 -0.185 0.000 0.768 232 P CB 0.010 31.624 31.700 -0.143 0.000 0.838 233 L N -0.565 120.592 121.223 -0.110 0.000 4.759 233 L HA -0.299 4.041 4.340 -0.000 0.000 0.419 233 L C 1.687 178.462 176.870 -0.159 0.000 1.093 233 L CA 0.208 55.027 54.840 -0.036 0.000 1.037 233 L CB -2.538 39.581 42.059 0.100 0.000 2.095 233 L HN 0.456 nan 8.230 nan 0.000 0.739 234 C N 0.851 119.894 119.300 -0.428 0.000 2.413 234 C HA -0.162 4.298 4.460 -0.000 0.000 0.277 234 C C 2.088 176.863 174.990 -0.359 0.000 1.265 234 C CA 1.923 60.498 59.018 -0.737 0.000 1.752 234 C CB -0.522 26.891 27.740 -0.545 0.000 1.998 234 C HN 0.628 nan 8.230 nan 0.000 0.489 235 D N -0.055 120.246 120.400 -0.165 0.000 2.371 235 D HA 0.051 4.691 4.640 -0.000 0.000 0.221 235 D C 0.851 177.156 176.300 0.009 0.000 0.986 235 D CA 0.692 54.655 54.000 -0.062 0.000 0.899 235 D CB -0.028 40.748 40.800 -0.040 0.000 0.902 235 D HN 0.565 nan 8.370 nan 0.000 0.530 236 M N -0.498 119.133 119.600 0.052 0.000 2.444 236 M HA 0.182 4.661 4.480 -0.000 0.000 0.319 236 M C 0.424 176.855 176.300 0.219 0.000 1.183 236 M CA -0.756 54.629 55.300 0.140 0.000 1.032 236 M CB 1.490 34.183 32.600 0.156 0.000 1.569 236 M HN -0.014 nan 8.290 nan 0.000 0.468 237 H N 2.116 121.257 119.070 0.119 0.000 2.815 237 H HA 0.079 4.634 4.556 -0.000 0.000 0.350 237 H C -1.971 173.417 175.328 0.099 0.000 1.080 237 H CA -0.770 55.341 56.048 0.106 0.000 1.433 237 H CB 1.142 30.936 29.762 0.054 0.000 1.432 237 H HN 0.314 nan 8.280 nan 0.000 0.592 238 P HA -0.203 nan 4.420 nan 0.000 0.216 238 P C 1.791 179.088 177.300 -0.006 0.000 1.150 238 P CA 1.262 64.235 63.100 -0.212 0.000 0.843 238 P CB 0.212 31.729 31.700 -0.306 0.000 0.787 239 M N -1.578 118.181 119.600 0.265 0.000 2.175 239 M HA -0.123 4.357 4.480 -0.000 0.000 0.264 239 M C 2.282 178.680 176.300 0.164 0.000 1.063 239 M CA 1.600 57.023 55.300 0.205 0.000 1.119 239 M CB -1.224 31.497 32.600 0.203 0.000 1.377 239 M HN -0.086 nan 8.290 nan 0.000 0.415 240 R N 0.226 120.844 120.500 0.196 0.000 2.090 240 R HA -0.014 4.326 4.340 -0.000 0.000 0.228 240 R C 2.168 178.585 176.300 0.195 0.000 1.110 240 R CA 1.416 57.628 56.100 0.187 0.000 0.973 240 R CB -0.144 30.253 30.300 0.161 0.000 0.869 240 R HN 0.288 nan 8.270 nan 0.000 0.440 241 A N 0.860 123.760 122.820 0.134 0.000 1.873 241 A HA -0.114 4.206 4.320 -0.000 0.000 0.215 241 A C 2.140 179.740 177.584 0.027 0.000 1.186 241 A CA 1.122 53.207 52.037 0.080 0.000 0.616 241 A CB -0.605 18.401 19.000 0.009 0.000 0.823 241 A HN 0.360 nan 8.150 nan 0.000 0.442 242 L N -1.992 119.237 121.223 0.010 0.000 2.042 242 L HA -0.195 4.145 4.340 -0.000 0.000 0.210 242 L C 2.473 179.374 176.870 0.051 0.000 1.076 242 L CA 1.781 56.621 54.840 0.000 0.000 0.749 242 L CB -0.396 41.665 42.059 0.004 0.000 0.893 242 L HN 0.547 nan 8.230 nan 0.000 0.432 243 F N -0.467 119.467 119.950 -0.027 0.000 2.146 243 F HA -0.203 4.324 4.527 -0.000 0.000 0.298 243 F C 2.064 177.853 175.800 -0.020 0.000 1.096 243 F CA 1.285 59.272 58.000 -0.022 0.000 1.275 243 F CB -0.036 38.958 39.000 -0.010 0.000 1.008 243 F HN -0.117 nan 8.300 nan 0.000 0.480 244 L N 0.352 121.531 121.223 -0.072 0.000 2.072 244 L HA -0.101 4.239 4.340 -0.000 0.000 0.205 244 L C 2.339 179.133 176.870 -0.126 0.000 1.079 244 L CA 1.377 56.138 54.840 -0.131 0.000 0.752 244 L CB -1.239 40.835 42.059 0.025 0.000 0.906 244 L HN 0.169 nan 8.230 nan 0.000 0.436 245 I N 0.313 120.838 120.570 -0.076 0.000 2.113 245 I HA -0.288 3.882 4.170 -0.000 0.000 0.242 245 I C -0.396 175.638 176.117 -0.138 0.000 1.064 245 I CA 1.692 62.954 61.300 -0.063 0.000 1.320 245 I CB -1.502 36.465 38.000 -0.055 0.000 1.028 245 I HN 0.233 nan 8.210 nan 0.000 0.406 246 P HA -0.050 nan 4.420 nan 0.000 0.225 246 P C 1.403 178.594 177.300 -0.182 0.000 1.156 246 P CA 1.271 64.249 63.100 -0.204 0.000 0.787 246 P CB 0.054 31.634 31.700 -0.200 0.000 0.802 247 R N -1.500 118.867 120.500 -0.222 0.000 2.087 247 R HA 0.117 4.457 4.340 -0.000 0.000 0.216 247 R C 0.629 176.853 176.300 -0.125 0.000 1.114 247 R CA 0.208 56.180 56.100 -0.213 0.000 1.002 247 R CB -0.310 29.768 30.300 -0.370 0.000 0.903 247 R HN 0.143 nan 8.270 nan 0.000 0.445 248 N N 1.913 120.555 118.700 -0.097 0.000 2.453 248 N HA 0.071 4.811 4.740 -0.000 0.000 0.253 248 N C -2.394 173.112 175.510 -0.008 0.000 1.252 248 N CA -1.101 51.925 53.050 -0.040 0.000 0.917 248 N CB 0.201 38.679 38.487 -0.016 0.000 1.117 248 N HN 0.012 nan 8.380 nan 0.000 0.442 249 P HA 0.116 nan 4.420 nan 0.000 0.274 249 P C -0.885 176.444 177.300 0.049 0.000 1.237 249 P CA -0.465 62.646 63.100 0.018 0.000 0.793 249 P CB 0.316 32.016 31.700 -0.001 0.000 0.977 250 A N 3.607 126.477 122.820 0.084 0.000 2.591 250 A HA 0.156 4.476 4.320 -0.000 0.000 0.244 250 A C -1.732 175.824 177.584 -0.047 0.000 1.031 250 A CA -0.388 51.703 52.037 0.089 0.000 0.767 250 A CB -1.847 17.183 19.000 0.051 0.000 0.942 250 A HN 0.429 nan 8.150 nan 0.000 0.514 251 P HA 0.383 nan 4.420 nan 0.000 0.270 251 P C 0.125 177.299 177.300 -0.209 0.000 1.223 251 P CA -0.285 62.722 63.100 -0.155 0.000 0.785 251 P CB 0.549 32.136 31.700 -0.187 0.000 0.923 252 R N 0.062 120.454 120.500 -0.180 0.000 2.855 252 R HA 0.532 4.872 4.340 -0.000 0.000 0.266 252 R C -0.424 175.760 176.300 -0.194 0.000 1.034 252 R CA -1.076 54.904 56.100 -0.199 0.000 0.944 252 R CB 0.492 30.710 30.300 -0.136 0.000 1.219 252 R HN 0.394 nan 8.270 nan 0.000 0.474 253 L N 2.137 123.224 121.223 -0.227 0.000 2.410 253 L HA 0.308 4.648 4.340 -0.000 0.000 0.273 253 L C 1.622 178.488 176.870 -0.007 0.000 1.152 253 L CA 0.047 54.785 54.840 -0.170 0.000 0.855 253 L CB 0.590 42.473 42.059 -0.294 0.000 1.129 253 L HN 0.644 nan 8.230 nan 0.000 0.463 254 K N 1.033 121.461 120.400 0.047 0.000 2.057 254 K HA -0.089 4.231 4.320 -0.000 0.000 0.207 254 K C 0.982 177.640 176.600 0.096 0.000 1.049 254 K CA 0.924 57.247 56.287 0.060 0.000 0.931 254 K CB -0.019 32.515 32.500 0.057 0.000 0.714 254 K HN 0.560 nan 8.250 nan 0.000 0.440 255 S N -0.352 115.464 115.700 0.193 0.000 2.610 255 S HA 0.295 4.765 4.470 -0.000 0.000 0.273 255 S C 0.749 175.421 174.600 0.120 0.000 1.274 255 S CA -0.146 58.118 58.200 0.108 0.000 1.023 255 S CB 1.476 64.671 63.200 -0.008 0.000 0.962 255 S HN 0.270 nan 8.310 nan 0.000 0.523 256 K N 2.929 123.340 120.400 0.018 0.000 2.393 256 K HA 0.122 4.442 4.320 -0.000 0.000 0.193 256 K C 1.608 178.196 176.600 -0.020 0.000 1.026 256 K CA 1.059 57.359 56.287 0.022 0.000 1.064 256 K CB -0.661 31.841 32.500 0.003 0.000 0.833 256 K HN 0.866 nan 8.250 nan 0.000 0.521 257 K N -0.903 119.405 120.400 -0.153 0.000 2.211 257 K HA -0.098 4.222 4.320 -0.000 0.000 0.203 257 K C 0.143 176.622 176.600 -0.201 0.000 1.050 257 K CA 0.244 56.381 56.287 -0.249 0.000 0.945 257 K CB -0.348 31.905 32.500 -0.411 0.000 0.732 257 K HN 0.513 nan 8.250 nan 0.000 0.451 258 W N 3.583 124.925 121.300 0.070 0.000 2.181 258 W HA 0.033 4.693 4.660 -0.000 0.000 0.335 258 W C 0.772 177.364 176.519 0.122 0.000 1.310 258 W CA -0.558 56.876 57.345 0.148 0.000 1.226 258 W CB 0.396 29.975 29.460 0.198 0.000 1.155 258 W HN 0.062 nan 8.180 nan 0.000 0.565 259 S N 1.453 117.407 115.700 0.422 0.000 2.569 259 S HA 0.187 4.657 4.470 -0.000 0.000 0.274 259 S C 1.293 176.035 174.600 0.236 0.000 1.353 259 S CA 0.095 58.463 58.200 0.280 0.000 1.023 259 S CB 1.126 64.500 63.200 0.290 0.000 0.876 259 S HN 0.683 nan 8.310 nan 0.000 0.540 260 K N 1.748 122.248 120.400 0.168 0.000 2.097 260 K HA -0.041 4.278 4.320 -0.000 0.000 0.205 260 K C 2.100 178.792 176.600 0.155 0.000 1.050 260 K CA 1.863 58.227 56.287 0.127 0.000 0.938 260 K CB -1.082 31.476 32.500 0.097 0.000 0.718 260 K HN 0.765 nan 8.250 nan 0.000 0.442 261 K N -1.226 119.304 120.400 0.217 0.000 2.057 261 K HA 0.005 4.325 4.320 -0.000 0.000 0.207 261 K C 2.023 178.785 176.600 0.271 0.000 1.049 261 K CA 1.590 58.064 56.287 0.312 0.000 0.931 261 K CB -0.287 32.440 32.500 0.379 0.000 0.714 261 K HN 0.503 nan 8.250 nan 0.000 0.440 262 F N 1.719 121.603 119.950 -0.111 0.000 2.113 262 F HA -0.248 4.279 4.527 -0.000 0.000 0.297 262 F C 2.354 177.951 175.800 -0.338 0.000 1.103 262 F CA 1.121 58.739 58.000 -0.638 0.000 1.248 262 F CB 0.137 38.850 39.000 -0.477 0.000 0.999 262 F HN 0.075 nan 8.300 nan 0.000 0.475 263 Q N -0.386 119.276 119.800 -0.231 0.000 2.135 263 Q HA -0.237 4.103 4.340 -0.000 0.000 0.204 263 Q C 2.382 178.271 176.000 -0.185 0.000 0.981 263 Q CA 1.820 57.450 55.803 -0.289 0.000 0.856 263 Q CB -0.340 28.332 28.738 -0.111 0.000 0.902 263 Q HN 0.396 nan 8.270 nan 0.000 0.425 264 S N 0.011 115.700 115.700 -0.018 0.000 2.356 264 S HA -0.185 4.285 4.470 -0.000 0.000 0.223 264 S C 1.652 176.268 174.600 0.026 0.000 1.032 264 S CA 1.025 59.282 58.200 0.094 0.000 1.005 264 S CB -0.327 63.036 63.200 0.273 0.000 0.867 264 S HN 0.463 nan 8.310 nan 0.000 0.449 265 F N 1.877 121.661 119.950 -0.275 0.000 2.095 265 F HA -0.031 4.496 4.527 -0.000 0.000 0.298 265 F C 1.917 177.480 175.800 -0.396 0.000 1.104 265 F CA 1.645 59.282 58.000 -0.607 0.000 1.232 265 F CB -0.551 38.100 39.000 -0.581 0.000 0.987 265 F HN 0.236 nan 8.300 nan 0.000 0.475 266 I N 0.631 120.895 120.570 -0.511 0.000 2.226 266 I HA -0.310 3.860 4.170 -0.000 0.000 0.245 266 I C 2.561 178.396 176.117 -0.471 0.000 1.100 266 I CA 1.937 62.895 61.300 -0.569 0.000 1.374 266 I CB -0.627 37.008 38.000 -0.608 0.000 1.057 266 I HN 0.366 nan 8.210 nan 0.000 0.413 267 E N 0.591 120.590 120.200 -0.335 0.000 2.153 267 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 267 E C 2.038 178.520 176.600 -0.196 0.000 0.988 267 E CA 1.709 57.975 56.400 -0.223 0.000 0.811 267 E CB -0.083 29.537 29.700 -0.134 0.000 0.746 267 E HN 0.346 nan 8.360 nan 0.000 0.466 268 S N 0.105 115.666 115.700 -0.232 0.000 2.371 268 S HA -0.121 4.349 4.470 -0.000 0.000 0.224 268 S C 2.100 176.557 174.600 -0.237 0.000 1.029 268 S CA 0.902 58.996 58.200 -0.177 0.000 0.978 268 S CB -0.401 62.717 63.200 -0.137 0.000 0.833 268 S HN 0.445 nan 8.310 nan 0.000 0.466 269 C N 1.348 120.382 119.300 -0.443 0.000 2.442 269 C HA 0.061 4.520 4.460 -0.000 0.000 0.279 269 C C 1.376 176.217 174.990 -0.249 0.000 1.237 269 C CA 0.433 59.212 59.018 -0.400 0.000 1.722 269 C CB -1.188 26.178 27.740 -0.623 0.000 2.056 269 C HN 0.464 nan 8.230 nan 0.000 0.469 270 L N 1.662 122.662 121.223 -0.372 0.000 2.423 270 L HA 0.286 4.625 4.340 -0.000 0.000 0.249 270 L C -0.661 176.181 176.870 -0.047 0.000 1.276 270 L CA 0.002 54.579 54.840 -0.437 0.000 1.199 270 L CB -0.452 41.142 42.059 -0.775 0.000 1.407 270 L HN 0.068 nan 8.230 nan 0.000 0.410 271 V N 1.895 121.911 119.914 0.169 0.000 2.334 271 V HA 0.164 4.284 4.120 -0.000 0.000 0.281 271 V C 1.086 177.360 176.094 0.299 0.000 1.016 271 V CA -0.633 61.769 62.300 0.171 0.000 0.832 271 V CB 1.561 33.436 31.823 0.087 0.000 0.999 271 V HN 0.559 nan 8.190 nan 0.000 0.439 272 K N 2.466 123.022 120.400 0.259 0.000 2.044 272 K HA -0.154 4.166 4.320 -0.000 0.000 0.210 272 K C 1.064 177.688 176.600 0.040 0.000 1.049 272 K CA 1.341 57.694 56.287 0.110 0.000 0.927 272 K CB -0.035 32.496 32.500 0.053 0.000 0.713 272 K HN 0.593 nan 8.250 nan 0.000 0.443 273 N N 1.335 120.064 118.700 0.048 0.000 2.402 273 N HA -0.068 4.672 4.740 -0.000 0.000 0.259 273 N C 0.899 176.425 175.510 0.027 0.000 1.167 273 N CA 0.127 53.186 53.050 0.016 0.000 0.949 273 N CB 0.364 38.837 38.487 -0.023 0.000 1.212 273 N HN 0.250 nan 8.380 nan 0.000 0.493 274 H N 1.993 121.057 119.070 -0.009 0.000 2.456 274 H HA -0.121 4.434 4.556 -0.000 0.000 0.296 274 H C 1.278 176.618 175.328 0.019 0.000 1.079 274 H CA 1.647 57.702 56.048 0.013 0.000 1.322 274 H CB -0.367 29.393 29.762 -0.003 0.000 1.388 274 H HN 0.536 nan 8.280 nan 0.000 0.538 275 S N 0.594 115.986 115.700 -0.514 0.000 2.399 275 S HA -0.146 4.324 4.470 -0.000 0.000 0.231 275 S C 1.756 176.288 174.600 -0.114 0.000 1.022 275 S CA 0.995 59.004 58.200 -0.318 0.000 0.983 275 S CB -0.075 62.934 63.200 -0.318 0.000 0.803 275 S HN 0.365 nan 8.310 nan 0.000 0.480 276 Q N 0.499 120.256 119.800 -0.071 0.000 2.392 276 Q HA 0.301 4.641 4.340 -0.000 0.000 0.203 276 Q C 0.622 176.634 176.000 0.019 0.000 0.917 276 Q CA 0.088 55.880 55.803 -0.018 0.000 0.939 276 Q CB -0.090 28.639 28.738 -0.015 0.000 1.063 276 Q HN 0.604 nan 8.270 nan 0.000 0.516 277 R N 2.078 122.605 120.500 0.044 0.000 2.438 277 R HA 0.176 4.516 4.340 -0.000 0.000 0.287 277 R C -2.300 174.045 176.300 0.075 0.000 1.077 277 R CA -1.559 54.587 56.100 0.076 0.000 1.034 277 R CB 0.486 30.866 30.300 0.133 0.000 0.993 277 R HN -0.099 nan 8.270 nan 0.000 0.459 278 P HA 0.099 nan 4.420 nan 0.000 0.274 278 P C -1.091 176.273 177.300 0.107 0.000 1.237 278 P CA -0.220 62.930 63.100 0.082 0.000 0.793 278 P CB 0.968 32.718 31.700 0.083 0.000 0.977 279 A N 1.492 124.380 122.820 0.114 0.000 2.280 279 A HA 0.273 4.593 4.320 -0.000 0.000 0.268 279 A C 1.488 179.163 177.584 0.150 0.000 1.111 279 A CA 0.247 52.367 52.037 0.139 0.000 0.814 279 A CB -0.975 18.099 19.000 0.122 0.000 1.093 279 A HN 0.587 nan 8.150 nan 0.000 0.498 280 T N 0.417 115.080 114.554 0.182 0.000 2.684 280 T HA -0.125 4.225 4.350 -0.000 0.000 0.267 280 T C 1.433 176.208 174.700 0.124 0.000 1.036 280 T CA 1.728 63.930 62.100 0.170 0.000 1.148 280 T CB -0.268 68.718 68.868 0.198 0.000 0.863 280 T HN 0.665 nan 8.240 nan 0.000 0.436 281 E N 1.512 121.774 120.200 0.103 0.000 2.153 281 E HA -0.103 4.247 4.350 -0.000 0.000 0.194 281 E C 2.355 179.015 176.600 0.100 0.000 0.988 281 E CA 1.006 57.458 56.400 0.086 0.000 0.811 281 E CB -0.310 29.430 29.700 0.066 0.000 0.746 281 E HN 0.648 nan 8.360 nan 0.000 0.466 282 Q N 0.041 119.907 119.800 0.110 0.000 2.049 282 Q HA 0.028 4.368 4.340 -0.000 0.000 0.198 282 Q C 2.428 178.526 176.000 0.164 0.000 0.971 282 Q CA 0.605 56.480 55.803 0.119 0.000 0.833 282 Q CB -0.042 28.760 28.738 0.107 0.000 0.896 282 Q HN 0.231 nan 8.270 nan 0.000 0.434 283 L N 0.085 121.414 121.223 0.178 0.000 2.131 283 L HA -0.161 4.179 4.340 -0.000 0.000 0.210 283 L C 2.362 179.403 176.870 0.284 0.000 1.092 283 L CA 0.827 55.813 54.840 0.244 0.000 0.759 283 L CB -0.098 42.085 42.059 0.206 0.000 0.903 283 L HN 0.375 nan 8.230 nan 0.000 0.435 284 M N -0.686 119.030 119.600 0.194 0.000 2.229 284 M HA -0.201 4.278 4.480 -0.000 0.000 0.264 284 M C 1.864 178.252 176.300 0.147 0.000 1.063 284 M CA 1.665 57.054 55.300 0.149 0.000 1.114 284 M CB 0.082 32.742 32.600 0.100 0.000 1.387 284 M HN -0.021 nan 8.290 nan 0.000 0.420 285 K N -1.152 119.342 120.400 0.155 0.000 2.459 285 K HA -0.038 4.282 4.320 -0.000 0.000 0.193 285 K C 0.395 177.093 176.600 0.165 0.000 1.030 285 K CA -0.028 56.336 56.287 0.129 0.000 1.026 285 K CB -0.158 32.401 32.500 0.099 0.000 0.809 285 K HN 0.286 nan 8.250 nan 0.000 0.504 286 H N 1.421 120.582 119.070 0.152 0.000 2.886 286 H HA 0.009 4.564 4.556 -0.000 0.000 0.329 286 H C -1.970 173.461 175.328 0.171 0.000 1.044 286 H CA -1.454 54.711 56.048 0.195 0.000 1.456 286 H CB 1.391 31.351 29.762 0.329 0.000 1.464 286 H HN -0.123 nan 8.280 nan 0.000 0.573 287 P HA -0.214 nan 4.420 nan 0.000 0.217 287 P C 1.402 178.858 177.300 0.259 0.000 1.148 287 P CA 1.136 64.295 63.100 0.097 0.000 0.834 287 P CB -0.188 31.512 31.700 0.000 0.000 0.783 288 F N -0.157 120.015 119.950 0.369 0.000 2.171 288 F HA -0.158 4.369 4.527 -0.000 0.000 0.300 288 F C 1.865 177.639 175.800 -0.043 0.000 1.090 288 F CA 1.421 59.509 58.000 0.147 0.000 1.293 288 F CB -0.340 38.720 39.000 0.100 0.000 1.013 288 F HN -0.219 nan 8.300 nan 0.000 0.486 289 I N -0.352 120.194 120.570 -0.040 0.000 2.494 289 I HA -0.079 4.091 4.170 -0.000 0.000 0.250 289 I C 2.502 178.577 176.117 -0.070 0.000 1.112 289 I CA 0.842 62.048 61.300 -0.157 0.000 1.438 289 I CB -1.238 36.746 38.000 -0.026 0.000 1.111 289 I HN 0.104 nan 8.210 nan 0.000 0.431 290 R N 1.115 121.631 120.500 0.027 0.000 2.092 290 R HA -0.110 4.230 4.340 -0.000 0.000 0.231 290 R C -0.269 176.033 176.300 0.002 0.000 1.119 290 R CA 1.066 57.182 56.100 0.027 0.000 0.970 290 R CB 0.049 30.383 30.300 0.057 0.000 0.864 290 R HN 0.290 nan 8.270 nan 0.000 0.440 291 D N 1.837 122.236 120.400 -0.002 0.000 2.518 291 D HA 0.121 4.760 4.640 -0.000 0.000 0.230 291 D C -0.647 175.628 176.300 -0.041 0.000 1.138 291 D CA 0.160 54.156 54.000 -0.007 0.000 0.964 291 D CB 0.948 41.761 40.800 0.021 0.000 1.011 291 D HN 0.154 nan 8.370 nan 0.000 0.517 292 Q N 1.597 121.368 119.800 -0.047 0.000 2.907 292 Q HA 0.184 4.523 4.340 -0.000 0.000 0.262 292 Q C -1.580 174.402 176.000 -0.029 0.000 0.997 292 Q CA -1.376 54.392 55.803 -0.058 0.000 0.797 292 Q CB 1.905 30.598 28.738 -0.075 0.000 1.228 292 Q HN 0.182 nan 8.270 nan 0.000 0.466 293 P HA -0.064 nan 4.420 nan 0.000 0.229 293 P C 0.404 177.693 177.300 -0.018 0.000 1.160 293 P CA 0.832 63.925 63.100 -0.013 0.000 0.777 293 P CB 0.459 32.156 31.700 -0.005 0.000 0.814 294 N N 0.433 119.120 118.700 -0.022 0.000 2.376 294 N HA 0.001 4.741 4.740 -0.000 0.000 0.249 294 N C 1.316 176.794 175.510 -0.053 0.000 1.140 294 N CA -0.125 52.910 53.050 -0.027 0.000 0.870 294 N CB -0.391 38.089 38.487 -0.011 0.000 1.124 294 N HN 0.115 nan 8.380 nan 0.000 0.505 295 E N 0.125 120.288 120.200 -0.062 0.000 2.058 295 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 295 E C 1.411 177.905 176.600 -0.176 0.000 0.997 295 E CA 1.087 57.424 56.400 -0.105 0.000 0.801 295 E CB 0.238 29.915 29.700 -0.038 0.000 0.746 295 E HN 0.358 nan 8.360 nan 0.000 0.450 296 R N -0.123 120.309 120.500 -0.113 0.000 2.081 296 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 296 R C 2.444 178.669 176.300 -0.126 0.000 1.131 296 R CA 1.582 57.614 56.100 -0.113 0.000 0.960 296 R CB -0.106 30.154 30.300 -0.066 0.000 0.856 296 R HN 0.058 nan 8.270 nan 0.000 0.436 297 Q N -0.213 119.530 119.800 -0.094 0.000 2.123 297 Q HA -0.030 4.310 4.340 -0.000 0.000 0.199 297 Q C 1.952 177.900 176.000 -0.087 0.000 0.966 297 Q CA 1.101 56.864 55.803 -0.067 0.000 0.845 297 Q CB 0.073 28.797 28.738 -0.024 0.000 0.907 297 Q HN 0.109 nan 8.270 nan 0.000 0.439 298 V N 0.326 120.162 119.914 -0.130 0.000 2.343 298 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 298 V C 2.375 178.206 176.094 -0.439 0.000 1.051 298 V CA 2.086 64.275 62.300 -0.184 0.000 1.036 298 V CB -0.474 31.251 31.823 -0.163 0.000 0.654 298 V HN 0.330 nan 8.190 nan 0.000 0.451 299 R N -0.551 119.630 120.500 -0.532 0.000 2.075 299 R HA -0.097 4.242 4.340 -0.000 0.000 0.232 299 R C 2.280 178.386 176.300 -0.322 0.000 1.126 299 R CA 1.614 57.381 56.100 -0.556 0.000 0.963 299 R CB -0.278 29.727 30.300 -0.490 0.000 0.858 299 R HN 0.447 nan 8.270 nan 0.000 0.435 300 I N 0.721 121.166 120.570 -0.209 0.000 2.226 300 I HA -0.307 3.863 4.170 -0.000 0.000 0.245 300 I C 2.410 178.469 176.117 -0.098 0.000 1.100 300 I CA 1.446 62.673 61.300 -0.121 0.000 1.374 300 I CB -0.105 37.851 38.000 -0.074 0.000 1.057 300 I HN 0.271 nan 8.210 nan 0.000 0.413 301 Q N 0.127 119.878 119.800 -0.083 0.000 2.050 301 Q HA -0.211 4.129 4.340 -0.000 0.000 0.202 301 Q C 2.376 178.306 176.000 -0.117 0.000 0.980 301 Q CA 1.493 57.315 55.803 0.031 0.000 0.840 301 Q CB -0.154 28.734 28.738 0.250 0.000 0.898 301 Q HN 0.500 nan 8.270 nan 0.000 0.424 302 L N 0.597 121.513 121.223 -0.510 0.000 2.056 302 L HA -0.204 4.136 4.340 -0.000 0.000 0.207 302 L C 2.552 179.247 176.870 -0.290 0.000 1.078 302 L CA 1.156 55.563 54.840 -0.721 0.000 0.749 302 L CB -0.278 41.287 42.059 -0.823 0.000 0.901 302 L HN 0.173 nan 8.230 nan 0.000 0.433 303 K N -0.019 120.262 120.400 -0.199 0.000 2.057 303 K HA -0.222 4.098 4.320 -0.000 0.000 0.207 303 K C 1.579 178.159 176.600 -0.034 0.000 1.049 303 K CA 1.942 58.169 56.287 -0.099 0.000 0.931 303 K CB 0.005 32.451 32.500 -0.090 0.000 0.714 303 K HN 0.244 nan 8.250 nan 0.000 0.440 304 D N -0.514 119.879 120.400 -0.012 0.000 2.144 304 D HA -0.173 4.467 4.640 -0.000 0.000 0.200 304 D C 1.832 178.176 176.300 0.073 0.000 0.978 304 D CA 0.913 54.932 54.000 0.031 0.000 0.833 304 D CB -0.259 40.567 40.800 0.043 0.000 0.961 304 D HN 0.332 nan 8.370 nan 0.000 0.470 305 H N 0.387 119.460 119.070 0.006 0.000 2.389 305 H HA 0.019 4.575 4.556 -0.000 0.000 0.299 305 H C 2.134 177.473 175.328 0.019 0.000 1.081 305 H CA 0.821 56.904 56.048 0.059 0.000 1.345 305 H CB -0.117 29.720 29.762 0.125 0.000 1.393 305 H HN 0.155 nan 8.280 nan 0.000 0.520 306 I N 0.770 121.439 120.570 0.164 0.000 2.202 306 I HA -0.239 3.931 4.170 -0.000 0.000 0.242 306 I C 2.013 178.156 176.117 0.044 0.000 1.091 306 I CA 1.367 62.726 61.300 0.097 0.000 1.368 306 I CB -0.142 37.871 38.000 0.022 0.000 1.058 306 I HN 0.122 nan 8.210 nan 0.000 0.410 307 D N 0.612 121.026 120.400 0.023 0.000 2.178 307 D HA -0.137 4.503 4.640 -0.000 0.000 0.201 307 D C 2.277 178.577 176.300 -0.000 0.000 0.980 307 D CA 1.015 55.021 54.000 0.011 0.000 0.842 307 D CB -0.260 40.545 40.800 0.007 0.000 0.948 307 D HN 0.268 nan 8.370 nan 0.000 0.472 308 R N -0.082 120.407 120.500 -0.020 0.000 2.148 308 R HA -0.008 4.332 4.340 -0.000 0.000 0.227 308 R C 1.956 178.224 176.300 -0.053 0.000 1.103 308 R CA 1.072 57.143 56.100 -0.048 0.000 0.983 308 R CB -0.088 30.157 30.300 -0.092 0.000 0.874 308 R HN 0.139 nan 8.270 nan 0.000 0.451 309 T N 0.589 115.118 114.554 -0.042 0.000 2.942 309 T HA -0.053 4.297 4.350 -0.000 0.000 0.265 309 T C 2.210 176.916 174.700 0.010 0.000 1.062 309 T CA 1.692 63.784 62.100 -0.013 0.000 1.139 309 T CB 0.029 68.913 68.868 0.027 0.000 0.883 309 T HN 0.384 nan 8.240 nan 0.000 0.468 310 K N 1.665 122.075 120.400 0.016 0.000 2.076 310 K HA 0.179 4.499 4.320 -0.000 0.000 0.204 310 K C 2.485 179.095 176.600 0.017 0.000 1.051 310 K CA 1.641 57.943 56.287 0.024 0.000 0.949 310 K CB -1.306 31.212 32.500 0.030 0.000 0.726 310 K HN 0.524 nan 8.250 nan 0.000 0.443 311 K N 0.636 121.041 120.400 0.009 0.000 1.985 311 K HA 0.077 4.396 4.320 -0.000 0.000 0.210 311 K C 2.093 178.695 176.600 0.003 0.000 1.047 311 K CA 1.808 58.099 56.287 0.006 0.000 0.932 311 K CB -1.382 31.119 32.500 0.001 0.000 0.716 311 K HN 0.769 nan 8.250 nan 0.000 0.439 312 K N 1.408 121.806 120.400 -0.003 0.000 2.110 312 K HA 0.572 4.892 4.320 -0.000 0.000 0.260 312 K C 0.682 177.284 176.600 0.003 0.000 1.126 312 K CA 0.968 57.253 56.287 -0.004 0.000 1.005 312 K CB -1.968 30.524 32.500 -0.014 0.000 1.336 312 K HN 1.516 nan 8.250 nan 0.000 0.369 313 R N 0.000 120.505 120.500 0.008 0.000 2.786 313 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 313 R CA 0.000 56.108 56.100 0.014 0.000 0.921 313 R CB 0.000 30.308 30.300 0.013 0.000 0.687 313 R HN 0.000 nan 8.270 nan 0.000 0.535