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 3mly_1_L DATA FIRST_RESID 1 DATA SEQUENCE QSVLTQPPSX VSAAPGQKVT IScSGSNIGN NMVSWYQQHP GTAPKLLIYE DATA SEQUENCE NSKRPSGIPD RFSGSRSGTS ATLGIIGLQT GDEAEYYcAT WDGSRTVFGG DATA SEQUENCE GTKLTLSQPK AAPSVTLFPP SSEELQANKA TLVcLISDFY PGAVTVAWKA DATA SEQUENCE DSSPVRAGVE TTTPSKQSNN KYAASSYLSL TPEQWKSHRS YScQVTHEGS DATA SEQUENCE TVEKTVAPTE C 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.008 176.000 0.013 0.000 1.003 1 Q CA 0.000 55.813 55.803 0.016 0.000 1.022 1 Q CB 0.000 28.748 28.738 0.016 0.000 1.108 2 S N -0.669 115.043 115.700 0.020 0.000 2.587 2 S HA 0.187 5.350 4.470 1.155 0.000 0.260 2 S C 1.121 175.725 174.600 0.007 0.000 1.353 2 S CA -0.385 57.826 58.200 0.018 0.000 0.995 2 S CB 0.595 63.818 63.200 0.038 0.000 0.912 2 S HN 0.448 nan 8.310 nan 0.000 0.568 3 V N 0.795 120.705 119.914 -0.007 0.000 2.295 3 V HA -0.028 4.785 4.120 1.155 0.000 0.246 3 V C 0.982 177.065 176.094 -0.018 0.000 1.049 3 V CA 1.425 63.711 62.300 -0.025 0.000 1.024 3 V CB -0.828 30.962 31.823 -0.055 0.000 0.648 3 V HN 0.638 nan 8.190 nan 0.000 0.447 4 L N 0.057 121.275 121.223 -0.009 0.000 2.309 4 L HA 0.442 5.475 4.340 1.155 0.000 0.282 4 L C -0.239 176.645 176.870 0.024 0.000 1.036 4 L CA 0.006 54.843 54.840 -0.004 0.000 0.806 4 L CB 1.535 43.579 42.059 -0.025 0.000 1.220 4 L HN 0.072 nan 8.230 nan 0.000 0.429 5 T N 2.462 117.031 114.554 0.025 0.000 2.807 5 T HA 0.490 5.533 4.350 1.155 0.000 0.279 5 T C -0.569 174.162 174.700 0.052 0.000 0.993 5 T CA -0.636 61.487 62.100 0.038 0.000 0.970 5 T CB 1.801 70.686 68.868 0.029 0.000 0.950 5 T HN 0.497 nan 8.240 nan 0.000 0.441 6 Q N 2.445 122.282 119.800 0.062 0.000 2.413 6 Q HA 0.479 5.512 4.340 1.155 0.000 0.276 6 Q C -2.528 173.503 176.000 0.052 0.000 1.099 6 Q CA -2.397 53.454 55.803 0.080 0.000 0.814 6 Q CB 1.974 30.776 28.738 0.107 0.000 1.379 6 Q HN 0.386 nan 8.270 nan 0.000 0.436 7 P HA 0.035 nan 4.420 nan 0.000 0.268 7 P C -2.213 175.091 177.300 0.007 0.000 1.205 7 P CA -1.025 62.085 63.100 0.017 0.000 0.771 7 P CB 0.644 32.348 31.700 0.007 0.000 0.858 8 P HA -0.100 nan 4.420 nan 0.000 0.220 8 P C 0.498 177.779 177.300 -0.032 0.000 1.148 8 P CA 1.241 64.330 63.100 -0.018 0.000 0.803 8 P CB 0.232 31.919 31.700 -0.023 0.000 0.782 12 S N 1.083 116.740 115.700 -0.072 0.000 2.550 12 S HA 1.031 6.194 4.470 1.155 0.000 0.270 12 S C -0.780 173.796 174.600 -0.039 0.000 1.145 12 S CA -0.064 58.102 58.200 -0.057 0.000 0.852 12 S CB 2.394 65.549 63.200 -0.075 0.000 1.119 12 S HN 2.517 nan 8.310 nan 0.000 0.465 13 A N 0.741 123.550 122.820 -0.018 0.000 2.586 13 A HA 0.932 5.945 4.320 1.155 0.000 0.290 13 A C -0.304 177.288 177.584 0.014 0.000 1.086 13 A CA -0.509 51.521 52.037 -0.011 0.000 0.665 13 A CB 0.476 19.455 19.000 -0.035 0.000 1.279 13 A HN 2.096 nan 8.150 nan 0.000 0.423 14 A N 1.171 124.001 122.820 0.016 0.000 2.332 14 A HA 0.733 5.746 4.320 1.155 0.000 0.258 14 A C -2.371 175.222 177.584 0.014 0.000 1.087 14 A CA -1.365 50.689 52.037 0.028 0.000 0.802 14 A CB -0.526 18.488 19.000 0.023 0.000 1.042 14 A HN 0.566 nan 8.150 nan 0.000 0.489 15 P HA 0.189 nan 4.420 nan 0.000 0.266 15 P C 0.902 178.200 177.300 -0.004 0.000 1.195 15 P CA 1.607 64.714 63.100 0.012 0.000 0.768 15 P CB 0.667 32.380 31.700 0.022 0.000 0.838 16 G N 0.772 109.561 108.800 -0.018 0.000 2.225 16 G HA2 -0.193 4.460 3.960 1.155 0.000 0.254 16 G HA3 -0.193 4.460 3.960 1.155 0.000 0.254 16 G C 0.278 175.154 174.900 -0.039 0.000 0.988 16 G CA -0.160 44.924 45.100 -0.027 0.000 0.625 16 G HN 0.569 nan 8.290 nan 0.000 0.527 17 Q N 0.512 120.288 119.800 -0.040 0.000 2.222 17 Q HA 0.579 5.612 4.340 1.155 0.000 0.211 17 Q C 0.575 176.529 176.000 -0.076 0.000 1.013 17 Q CA 0.019 55.792 55.803 -0.049 0.000 0.993 17 Q CB 0.901 29.617 28.738 -0.037 0.000 1.151 17 Q HN 0.754 nan 8.270 nan 0.000 0.544 18 K N -1.385 118.965 120.400 -0.082 0.000 2.267 18 K HA 0.740 5.753 4.320 1.155 0.000 0.246 18 K C -0.445 176.087 176.600 -0.112 0.000 0.954 18 K CA -0.851 55.369 56.287 -0.112 0.000 0.824 18 K CB 1.745 34.180 32.500 -0.109 0.000 1.167 18 K HN 0.369 nan 8.250 nan 0.000 0.431 19 V N -2.400 117.426 119.914 -0.146 0.000 3.130 19 V HA 0.719 5.532 4.120 1.155 0.000 0.310 19 V C -0.789 175.204 176.094 -0.168 0.000 1.158 19 V CA -0.627 61.587 62.300 -0.142 0.000 1.029 19 V CB 1.612 33.345 31.823 -0.149 0.000 1.057 19 V HN 1.078 nan 8.190 nan 0.000 0.436 20 T N -0.167 114.300 114.554 -0.145 0.000 2.907 20 T HA 0.841 5.883 4.350 1.155 0.000 0.292 20 T C -0.760 173.854 174.700 -0.144 0.000 1.043 20 T CA -0.604 61.401 62.100 -0.158 0.000 1.003 20 T CB 1.757 70.558 68.868 -0.112 0.000 1.084 20 T HN 0.817 nan 8.240 nan 0.000 0.483 21 I N 1.929 122.395 120.570 -0.172 0.000 2.447 21 I HA 0.367 5.230 4.170 1.155 0.000 0.287 21 I C 0.024 176.175 176.117 0.056 0.000 1.023 21 I CA -0.818 60.436 61.300 -0.076 0.000 1.083 21 I CB 2.269 40.202 38.000 -0.112 0.000 1.245 21 I HN 0.660 nan 8.210 nan 0.000 0.434 22 S N 3.966 119.738 115.700 0.120 0.000 2.584 22 S HA 0.325 5.488 4.470 1.155 0.000 0.273 22 S C -0.576 174.193 174.600 0.282 0.000 1.311 22 S CA -0.500 57.809 58.200 0.180 0.000 1.034 22 S CB 1.480 64.737 63.200 0.095 0.000 0.939 22 S HN 0.726 nan 8.310 nan 0.000 0.513 23 c N 3.188 121.951 118.600 0.270 0.000 2.407 23 c HA 0.649 5.912 4.570 1.155 0.000 0.328 23 c C 0.127 174.264 174.090 0.079 0.000 1.137 23 c CA -0.591 55.827 56.329 0.147 0.000 1.390 23 c CB -0.249 42.275 42.510 0.024 0.000 1.989 23 c HN 0.799 nan 8.230 nan 0.000 0.432 24 S N 4.011 119.742 115.700 0.051 0.000 2.438 24 S HA 0.775 5.938 4.470 1.155 0.000 0.293 24 S C 0.454 175.062 174.600 0.013 0.000 1.141 24 S CA 0.357 58.577 58.200 0.035 0.000 1.080 24 S CB 0.650 63.870 63.200 0.033 0.000 0.978 24 S HN 1.106 nan 8.310 nan 0.000 0.479 25 G N 2.173 110.978 108.800 0.008 0.000 3.252 25 G HA2 0.629 5.282 3.960 1.155 0.000 0.181 25 G HA3 0.629 5.282 3.960 1.155 0.000 0.181 25 G C 0.355 175.254 174.900 -0.002 0.000 1.187 25 G CA 0.156 45.253 45.100 -0.006 0.000 0.886 25 G HN 1.164 nan 8.290 nan 0.000 0.615 26 S N -2.083 113.613 115.700 -0.006 0.000 3.324 26 S HA 0.057 5.220 4.470 1.155 0.000 0.229 26 S C 1.214 175.813 174.600 -0.001 0.000 1.043 26 S CA 1.412 59.610 58.200 -0.003 0.000 1.107 26 S CB -0.366 62.829 63.200 -0.009 0.000 1.057 26 S HN 1.479 nan 8.310 nan 0.000 0.418 27 N N 3.280 121.972 118.700 -0.014 0.000 3.070 27 N HA -0.350 5.083 4.740 1.155 0.000 0.180 27 N C 0.952 176.471 175.510 0.015 0.000 0.295 27 N CA 2.181 55.224 53.050 -0.011 0.000 1.944 27 N CB -2.067 36.388 38.487 -0.052 0.000 1.313 27 N HN 0.500 nan 8.380 nan 0.000 0.398 28 I N 0.785 121.356 120.570 0.001 0.000 2.335 28 I HA -0.145 4.718 4.170 1.155 0.000 0.251 28 I C 2.692 178.823 176.117 0.023 0.000 1.129 28 I CA 1.683 62.990 61.300 0.011 0.000 1.402 28 I CB -1.054 36.950 38.000 0.005 0.000 1.069 28 I HN 0.661 nan 8.210 nan 0.000 0.424 29 G N 0.670 109.482 108.800 0.020 0.000 2.462 29 G HA2 -0.231 4.422 3.960 1.155 0.000 0.220 29 G HA3 -0.231 4.422 3.960 1.155 0.000 0.220 29 G C 1.409 176.327 174.900 0.030 0.000 1.121 29 G CA 0.917 46.031 45.100 0.023 0.000 0.758 29 G HN 0.353 nan 8.290 nan 0.000 0.559 30 N N -0.505 118.220 118.700 0.041 0.000 2.239 30 N HA 0.098 5.531 4.740 1.155 0.000 0.208 30 N C -0.265 175.282 175.510 0.062 0.000 1.200 30 N CA 0.016 53.097 53.050 0.052 0.000 0.895 30 N CB 0.583 39.110 38.487 0.066 0.000 1.085 30 N HN 0.269 nan 8.380 nan 0.000 0.500 31 N N -0.500 118.241 118.700 0.068 0.000 2.321 31 N HA 0.426 5.859 4.740 1.155 0.000 0.290 31 N C -0.888 174.654 175.510 0.054 0.000 1.212 31 N CA -0.482 52.613 53.050 0.074 0.000 0.767 31 N CB 2.244 40.814 38.487 0.138 0.000 1.494 31 N HN -0.163 nan 8.380 nan 0.000 0.479 32 M N 0.970 120.600 119.600 0.050 0.000 2.274 32 M HA 0.391 5.564 4.480 1.155 0.000 0.344 32 M C -0.578 175.744 176.300 0.037 0.000 1.161 32 M CA -0.826 54.502 55.300 0.046 0.000 1.126 32 M CB 1.149 33.781 32.600 0.053 0.000 1.522 32 M HN 0.084 nan 8.290 nan 0.000 0.461 33 V N 1.982 121.913 119.914 0.027 0.000 2.509 33 V HA 0.389 5.202 4.120 1.155 0.000 0.284 33 V C 0.193 176.280 176.094 -0.012 0.000 1.047 33 V CA -0.451 61.826 62.300 -0.038 0.000 0.952 33 V CB 1.450 33.227 31.823 -0.077 0.000 0.988 33 V HN 1.026 nan 8.190 nan 0.000 0.469 34 S N 3.145 118.800 115.700 -0.076 0.000 2.621 34 S HA 0.795 5.958 4.470 1.155 0.000 0.302 34 S C -1.414 173.047 174.600 -0.232 0.000 1.093 34 S CA -0.751 57.422 58.200 -0.046 0.000 1.017 34 S CB 1.533 64.755 63.200 0.037 0.000 1.077 34 S HN 0.562 nan 8.310 nan 0.000 0.517 35 W N 0.040 121.155 121.300 -0.310 0.000 2.950 35 W HA 0.676 6.028 4.660 1.152 0.000 0.340 35 W C -1.567 174.578 176.519 -0.624 0.000 1.139 35 W CA -0.640 56.578 57.345 -0.211 0.000 1.188 35 W CB 1.522 30.974 29.460 -0.013 0.000 1.426 35 W HN 0.681 nan 8.180 nan 0.000 0.531 36 Y N 0.773 121.362 120.300 0.482 0.000 2.512 36 Y HA 0.383 5.620 4.550 1.144 0.000 0.348 36 Y C -0.247 175.775 175.900 0.202 0.000 0.990 36 Y CA -1.419 56.857 58.100 0.294 0.000 1.033 36 Y CB 2.185 40.804 38.460 0.265 0.000 1.259 36 Y HN 0.293 nan 8.280 nan 0.000 0.461 37 Q N 2.827 122.682 119.800 0.091 0.000 2.316 37 Q HA 0.409 5.442 4.340 1.155 0.000 0.264 37 Q C -1.503 174.363 176.000 -0.223 0.000 0.987 37 Q CA -0.816 54.787 55.803 -0.333 0.000 0.852 37 Q CB 1.831 30.331 28.738 -0.397 0.000 1.287 37 Q HN 0.822 nan 8.270 nan 0.000 0.448 38 Q N 3.665 123.283 119.800 -0.304 0.000 2.290 38 Q HA 0.262 5.294 4.340 1.155 0.000 0.269 38 Q C -1.444 174.418 176.000 -0.230 0.000 1.016 38 Q CA -0.679 55.038 55.803 -0.143 0.000 0.754 38 Q CB 1.114 29.889 28.738 0.061 0.000 1.247 38 Q HN 0.701 nan 8.270 nan 0.000 0.451 39 H N 4.626 123.685 119.070 -0.019 0.000 2.580 39 H HA 0.252 5.521 4.556 1.189 0.000 0.322 39 H C -2.102 173.238 175.328 0.019 0.000 1.082 39 H CA -1.657 54.393 56.048 0.003 0.000 1.383 39 H CB 0.919 30.689 29.762 0.013 0.000 1.450 39 H HN 0.502 nan 8.280 nan 0.000 0.505 40 P HA -0.049 nan 4.420 nan 0.000 0.264 40 P C 0.986 178.336 177.300 0.082 0.000 1.183 40 P CA 0.871 64.028 63.100 0.094 0.000 0.763 40 P CB 0.645 32.401 31.700 0.094 0.000 0.807 41 G N 1.513 110.346 108.800 0.055 0.000 2.195 41 G HA2 -0.189 4.464 3.960 1.155 0.000 0.246 41 G HA3 -0.189 4.464 3.960 1.155 0.000 0.246 41 G C 0.220 175.142 174.900 0.036 0.000 0.984 41 G CA 0.448 45.573 45.100 0.041 0.000 0.633 41 G HN 0.946 nan 8.290 nan 0.000 0.525 42 T N -2.028 112.555 114.554 0.048 0.000 2.887 42 T HA 0.875 5.918 4.350 1.155 0.000 0.292 42 T C 0.258 174.972 174.700 0.024 0.000 1.087 42 T CA 0.410 62.535 62.100 0.041 0.000 1.009 42 T CB 1.961 70.869 68.868 0.067 0.000 1.203 42 T HN 1.768 nan 8.240 nan 0.000 0.518 43 A N 1.695 124.523 122.820 0.013 0.000 2.445 43 A HA 0.615 5.628 4.320 1.155 0.000 0.242 43 A C -2.304 175.282 177.584 0.003 0.000 1.075 43 A CA -1.216 50.815 52.037 -0.011 0.000 0.777 43 A CB -1.086 17.909 19.000 -0.008 0.000 1.013 43 A HN 0.722 nan 8.150 nan 0.000 0.493 44 P HA 0.142 nan 4.420 nan 0.000 0.267 44 P C -0.549 176.821 177.300 0.117 0.000 1.200 44 P CA 0.135 63.255 63.100 0.033 0.000 0.772 44 P CB 0.406 32.061 31.700 -0.075 0.000 0.855 45 K N 2.705 123.203 120.400 0.164 0.000 2.292 45 K HA 0.364 5.377 4.320 1.155 0.000 0.257 45 K C -0.834 175.889 176.600 0.206 0.000 0.940 45 K CA -1.027 55.350 56.287 0.151 0.000 0.811 45 K CB 0.797 33.334 32.500 0.062 0.000 1.120 45 K HN 0.245 nan 8.250 nan 0.000 0.428 46 L N 5.781 127.117 121.223 0.188 0.000 2.534 46 L HA 0.057 5.090 4.340 1.155 0.000 0.271 46 L C 0.164 177.007 176.870 -0.044 0.000 1.178 46 L CA 0.685 55.533 54.840 0.014 0.000 0.907 46 L CB 0.284 42.383 42.059 0.066 0.000 1.164 46 L HN 0.872 nan 8.230 nan 0.000 0.482 47 L N 5.227 126.386 121.223 -0.108 0.000 2.362 47 L HA 0.298 5.331 4.340 1.155 0.000 0.204 47 L C -0.018 176.848 176.870 -0.007 0.000 1.060 47 L CA 0.125 54.906 54.840 -0.098 0.000 0.827 47 L CB 0.305 42.298 42.059 -0.109 0.000 1.027 47 L HN 0.467 nan 8.230 nan 0.000 0.474 48 I N -0.722 119.880 120.570 0.054 0.000 2.722 48 I HA 0.275 5.138 4.170 1.155 0.000 0.295 48 I C -1.181 175.040 176.117 0.174 0.000 1.161 48 I CA -0.584 60.783 61.300 0.112 0.000 1.032 48 I CB 1.936 40.045 38.000 0.182 0.000 1.244 48 I HN -0.001 nan 8.210 nan 0.000 0.421 49 Y N 1.319 121.644 120.300 0.041 0.000 2.609 49 Y HA 0.576 5.817 4.550 1.151 0.000 0.342 49 Y C 0.092 176.022 175.900 0.050 0.000 1.058 49 Y CA -1.229 56.890 58.100 0.032 0.000 1.055 49 Y CB 1.016 39.484 38.460 0.014 0.000 1.292 49 Y HN 0.675 nan 8.280 nan 0.000 0.476 50 E N 2.490 122.773 120.200 0.137 0.000 2.269 50 E HA -0.356 4.687 4.350 1.155 0.000 0.223 50 E C -0.092 176.498 176.600 -0.016 0.000 1.244 50 E CA 0.863 57.291 56.400 0.046 0.000 0.713 50 E CB -1.234 28.491 29.700 0.042 0.000 1.178 50 E HN 0.820 nan 8.360 nan 0.000 0.370 51 N N -2.452 116.275 118.700 0.044 0.000 1.904 51 N HA -0.276 5.157 4.740 1.155 0.000 0.217 51 N C 0.971 176.521 175.510 0.066 0.000 1.020 51 N CA 2.580 55.679 53.050 0.083 0.000 3.606 51 N CB -1.578 36.941 38.487 0.054 0.000 0.733 51 N HN 0.564 nan 8.380 nan 0.000 0.351 52 S N -1.588 114.087 115.700 -0.042 0.000 2.817 52 S HA 0.294 5.456 4.470 1.155 0.000 0.262 52 S C 0.055 174.565 174.600 -0.149 0.000 1.051 52 S CA -0.451 57.711 58.200 -0.064 0.000 1.185 52 S CB 1.320 64.492 63.200 -0.047 0.000 1.152 52 S HN 0.251 nan 8.310 nan 0.000 0.653 53 K N 1.598 121.803 120.400 -0.326 0.000 2.143 53 K HA 0.497 5.510 4.320 1.155 0.000 0.272 53 K C -0.478 175.879 176.600 -0.404 0.000 1.001 53 K CA -0.442 55.549 56.287 -0.493 0.000 0.915 53 K CB 1.162 33.081 32.500 -0.968 0.000 1.047 53 K HN 0.136 nan 8.250 nan 0.000 0.458 54 R N 2.602 123.015 120.500 -0.146 0.000 2.393 54 R HA 0.296 5.329 4.340 1.155 0.000 0.310 54 R C -2.327 174.086 176.300 0.189 0.000 0.968 54 R CA -1.930 54.191 56.100 0.034 0.000 0.867 54 R CB 1.029 31.355 30.300 0.043 0.000 1.124 54 R HN 0.416 nan 8.270 nan 0.000 0.450 55 P HA 0.033 nan 4.420 nan 0.000 0.271 55 P C -0.586 176.785 177.300 0.118 0.000 1.233 55 P CA -0.188 63.043 63.100 0.219 0.000 0.789 55 P CB 0.599 32.377 31.700 0.130 0.000 0.951 56 S N 0.363 116.116 115.700 0.088 0.000 2.549 56 S HA 0.347 5.510 4.470 1.155 0.000 0.286 56 S C 1.444 176.075 174.600 0.052 0.000 1.314 56 S CA 1.090 59.328 58.200 0.063 0.000 1.062 56 S CB -0.331 62.898 63.200 0.048 0.000 0.865 56 S HN 0.902 nan 8.310 nan 0.000 0.498 57 G N 2.002 110.833 108.800 0.051 0.000 2.254 57 G HA2 -0.192 4.461 3.960 1.155 0.000 0.225 57 G HA3 -0.192 4.461 3.960 1.155 0.000 0.225 57 G C 0.025 174.956 174.900 0.052 0.000 1.003 57 G CA -0.458 44.670 45.100 0.047 0.000 0.622 57 G HN 0.576 nan 8.290 nan 0.000 0.507 58 I N 3.741 124.340 120.570 0.049 0.000 2.352 58 I HA 0.329 5.192 4.170 1.155 0.000 0.290 58 I C -1.505 174.686 176.117 0.124 0.000 1.036 58 I CA -2.805 58.521 61.300 0.044 0.000 1.336 58 I CB 0.432 38.425 38.000 -0.012 0.000 1.407 58 I HN 0.012 nan 8.210 nan 0.000 0.497 59 P HA 0.101 nan 4.420 nan 0.000 0.272 59 P C 0.119 177.545 177.300 0.211 0.000 1.230 59 P CA -0.196 63.024 63.100 0.201 0.000 0.788 59 P CB 0.763 32.594 31.700 0.218 0.000 0.949 60 D N 1.121 121.585 120.400 0.108 0.000 2.378 60 D HA -0.164 5.169 4.640 1.155 0.000 0.222 60 D C 1.307 177.621 176.300 0.025 0.000 0.980 60 D CA 0.771 54.810 54.000 0.066 0.000 0.907 60 D CB -0.525 40.294 40.800 0.030 0.000 0.899 60 D HN 0.477 nan 8.370 nan 0.000 0.527 61 R N -0.549 119.944 120.500 -0.012 0.000 2.299 61 R HA 0.114 5.147 4.340 1.155 0.000 0.197 61 R C -0.201 175.918 176.300 -0.301 0.000 0.971 61 R CA -0.071 55.932 56.100 -0.162 0.000 1.030 61 R CB -0.525 29.640 30.300 -0.224 0.000 0.932 61 R HN 0.060 nan 8.270 nan 0.000 0.477 62 F N 2.046 121.963 119.950 -0.055 0.000 2.408 62 F HA 0.300 5.469 4.527 1.070 0.000 0.344 62 F C 0.575 176.312 175.800 -0.107 0.000 1.112 62 F CA -0.379 57.567 58.000 -0.090 0.000 1.096 62 F CB 1.660 40.629 39.000 -0.052 0.000 1.129 62 F HN 0.044 nan 8.300 nan 0.000 0.486 63 S N 1.327 117.027 115.700 -0.000 0.000 2.618 63 S HA 0.957 6.120 4.470 1.155 0.000 0.277 63 S C -0.698 173.821 174.600 -0.135 0.000 1.138 63 S CA -0.864 57.304 58.200 -0.054 0.000 0.844 63 S CB 1.872 65.030 63.200 -0.070 0.000 1.127 63 S HN 0.930 nan 8.310 nan 0.000 0.474 64 G N 0.134 108.876 108.800 -0.097 0.000 2.612 64 G HA2 0.728 5.380 3.960 1.155 0.000 0.298 64 G HA3 0.728 5.380 3.960 1.155 0.000 0.298 64 G C -0.878 174.017 174.900 -0.007 0.000 1.336 64 G CA -0.432 44.614 45.100 -0.089 0.000 0.953 64 G HN 1.543 nan 8.290 nan 0.000 0.482 65 S N 0.376 116.101 115.700 0.042 0.000 2.638 65 S HA 0.856 6.018 4.470 1.155 0.000 0.274 65 S C -1.101 173.565 174.600 0.110 0.000 1.157 65 S CA -0.997 57.236 58.200 0.055 0.000 0.826 65 S CB 2.780 65.991 63.200 0.018 0.000 1.139 65 S HN 0.848 nan 8.310 nan 0.000 0.474 66 R N 0.486 121.034 120.500 0.080 0.000 2.651 66 R HA 0.709 5.741 4.340 1.155 0.000 0.278 66 R C -1.873 174.459 176.300 0.053 0.000 1.010 66 R CA -0.277 55.873 56.100 0.084 0.000 0.896 66 R CB 1.945 32.292 30.300 0.078 0.000 1.211 66 R HN 0.866 nan 8.270 nan 0.000 0.456 67 S N 1.939 117.670 115.700 0.051 0.000 2.614 67 S HA 0.587 5.750 4.470 1.155 0.000 0.275 67 S C 0.168 174.788 174.600 0.033 0.000 1.161 67 S CA 0.670 58.891 58.200 0.035 0.000 0.969 67 S CB 0.974 64.191 63.200 0.029 0.000 1.059 67 S HN 1.096 nan 8.310 nan 0.000 0.482 68 G N 3.640 112.456 108.800 0.026 0.000 2.574 68 G HA2 -0.310 4.343 3.960 1.155 0.000 0.301 68 G HA3 -0.310 4.343 3.960 1.155 0.000 0.301 68 G C 0.567 175.481 174.900 0.024 0.000 1.166 68 G CA 1.109 46.222 45.100 0.022 0.000 0.971 68 G HN 1.882 nan 8.290 nan 0.000 0.542 69 T N -1.523 113.045 114.554 0.023 0.000 3.293 69 T HA 0.662 5.704 4.350 1.155 0.000 0.276 69 T C 0.275 174.990 174.700 0.026 0.000 1.003 69 T CA 1.018 63.131 62.100 0.021 0.000 0.916 69 T CB -0.009 68.868 68.868 0.014 0.000 1.134 69 T HN 1.891 nan 8.240 nan 0.000 0.530 70 S N 0.042 115.766 115.700 0.039 0.000 2.632 70 S HA 0.945 6.108 4.470 1.155 0.000 0.289 70 S C -0.823 173.830 174.600 0.088 0.000 1.115 70 S CA -0.713 57.521 58.200 0.058 0.000 0.889 70 S CB 1.991 65.225 63.200 0.057 0.000 1.116 70 S HN 0.846 nan 8.310 nan 0.000 0.486 71 A N 0.662 123.567 122.820 0.142 0.000 2.566 71 A HA 0.911 5.923 4.320 1.155 0.000 0.292 71 A C -0.764 177.031 177.584 0.350 0.000 1.112 71 A CA -0.856 51.326 52.037 0.241 0.000 0.707 71 A CB 1.588 20.753 19.000 0.275 0.000 1.302 71 A HN 0.933 nan 8.150 nan 0.000 0.409 72 T N 1.000 115.752 114.554 0.329 0.000 2.971 72 T HA 0.505 5.548 4.350 1.155 0.000 0.304 72 T C -1.277 173.312 174.700 -0.185 0.000 1.038 72 T CA -0.269 61.909 62.100 0.130 0.000 1.007 72 T CB 1.246 70.127 68.868 0.022 0.000 1.055 72 T HN 0.757 nan 8.240 nan 0.000 0.451 73 L N 3.017 123.831 121.223 -0.681 0.000 2.282 73 L HA 0.809 5.841 4.340 1.155 0.000 0.288 73 L C 0.272 176.845 176.870 -0.496 0.000 1.033 73 L CA 0.157 54.413 54.840 -0.973 0.000 0.807 73 L CB 0.793 41.850 42.059 -1.670 0.000 1.209 73 L HN 0.793 nan 8.230 nan 0.000 0.423 74 G N 5.943 114.533 108.800 -0.351 0.000 2.415 74 G HA2 0.672 5.325 3.960 1.155 0.000 0.327 74 G HA3 0.672 5.325 3.960 1.155 0.000 0.327 74 G C -1.137 173.595 174.900 -0.279 0.000 1.182 74 G CA -0.468 44.475 45.100 -0.262 0.000 0.924 74 G HN 0.596 nan 8.290 nan 0.000 0.470 75 I N 2.117 122.499 120.570 -0.314 0.000 2.478 75 I HA 0.386 5.248 4.170 1.155 0.000 0.287 75 I C -0.514 175.405 176.117 -0.331 0.000 1.042 75 I CA -0.521 60.518 61.300 -0.436 0.000 1.067 75 I CB 2.092 39.793 38.000 -0.500 0.000 1.233 75 I HN 0.218 nan 8.210 nan 0.000 0.431 76 I N 4.096 124.469 120.570 -0.329 0.000 2.707 76 I HA 0.540 5.403 4.170 1.155 0.000 0.309 76 I C 0.965 176.954 176.117 -0.213 0.000 1.001 76 I CA -0.477 60.691 61.300 -0.219 0.000 1.129 76 I CB 1.861 39.761 38.000 -0.166 0.000 1.308 76 I HN 0.821 nan 8.210 nan 0.000 0.466 77 G N 4.858 113.574 108.800 -0.140 0.000 2.333 77 G HA2 -0.239 4.413 3.960 1.155 0.000 0.296 77 G HA3 -0.239 4.413 3.960 1.155 0.000 0.296 77 G C -0.071 174.767 174.900 -0.103 0.000 1.059 77 G CA -0.407 44.631 45.100 -0.105 0.000 1.050 77 G HN 0.456 nan 8.290 nan 0.000 0.508 78 L N -0.340 120.824 121.223 -0.099 0.000 2.578 78 L HA 0.130 5.163 4.340 1.155 0.000 0.279 78 L C 1.097 177.956 176.870 -0.020 0.000 1.227 78 L CA 0.771 55.568 54.840 -0.071 0.000 0.900 78 L CB 0.345 42.373 42.059 -0.053 0.000 1.144 78 L HN 0.504 nan 8.230 nan 0.000 0.496 79 Q N 1.396 121.203 119.800 0.012 0.000 2.387 79 Q HA 0.270 5.303 4.340 1.155 0.000 0.273 79 Q C 0.778 176.825 176.000 0.079 0.000 1.089 79 Q CA -0.787 55.043 55.803 0.044 0.000 0.824 79 Q CB 1.954 30.726 28.738 0.055 0.000 1.367 79 Q HN 0.567 nan 8.270 nan 0.000 0.443 80 T N 0.571 115.172 114.554 0.078 0.000 2.737 80 T HA -0.180 4.863 4.350 1.155 0.000 0.269 80 T C 1.616 176.394 174.700 0.130 0.000 1.040 80 T CA 1.707 63.866 62.100 0.098 0.000 1.142 80 T CB -0.402 68.514 68.868 0.080 0.000 0.861 80 T HN 0.904 nan 8.240 nan 0.000 0.456 81 G N 1.242 110.118 108.800 0.126 0.000 2.535 81 G HA2 -0.158 4.495 3.960 1.155 0.000 0.218 81 G HA3 -0.158 4.495 3.960 1.155 0.000 0.218 81 G C 1.066 176.143 174.900 0.295 0.000 1.122 81 G CA 0.519 45.713 45.100 0.157 0.000 0.769 81 G HN 0.413 nan 8.290 nan 0.000 0.549 82 D N 0.557 121.123 120.400 0.277 0.000 2.347 82 D HA 0.014 5.347 4.640 1.155 0.000 0.215 82 D C 0.896 177.423 176.300 0.379 0.000 0.976 82 D CA 0.162 54.383 54.000 0.369 0.000 0.884 82 D CB 0.112 41.070 40.800 0.263 0.000 0.915 82 D HN 0.417 nan 8.370 nan 0.000 0.526 83 E N 0.612 120.992 120.200 0.300 0.000 2.417 83 E HA 0.322 5.364 4.350 1.155 0.000 0.261 83 E C -0.104 176.643 176.600 0.244 0.000 1.000 83 E CA 0.085 56.640 56.400 0.258 0.000 0.919 83 E CB 0.752 30.576 29.700 0.208 0.000 0.955 83 E HN 0.115 nan 8.360 nan 0.000 0.455 84 A N 3.440 126.341 122.820 0.135 0.000 2.415 84 A HA 0.325 5.337 4.320 1.155 0.000 0.294 84 A C -1.465 176.040 177.584 -0.130 0.000 1.019 84 A CA -0.876 51.078 52.037 -0.139 0.000 0.603 84 A CB 0.969 19.578 19.000 -0.652 0.000 1.382 84 A HN 0.532 nan 8.150 nan 0.000 0.483 85 E N -0.160 119.891 120.200 -0.248 0.000 2.197 85 E HA 0.650 5.692 4.350 1.155 0.000 0.281 85 E C -1.869 174.500 176.600 -0.386 0.000 0.995 85 E CA 0.033 56.303 56.400 -0.215 0.000 0.808 85 E CB 0.611 30.214 29.700 -0.161 0.000 1.093 85 E HN 0.402 nan 8.360 nan 0.000 0.394 86 Y N 3.182 123.384 120.300 -0.163 0.000 2.377 86 Y HA 0.440 5.012 4.550 0.036 0.000 0.339 86 Y C -0.934 174.947 175.900 -0.032 0.000 1.011 86 Y CA -0.542 57.578 58.100 0.034 0.000 1.093 86 Y CB 1.216 39.754 38.460 0.130 0.000 1.201 86 Y HN 0.466 nan 8.280 nan 0.000 0.455 87 Y N 1.565 122.158 120.300 0.488 0.000 2.462 87 Y HA 0.544 5.807 4.550 1.188 0.000 0.346 87 Y C 0.021 176.123 175.900 0.337 0.000 0.976 87 Y CA -1.377 56.960 58.100 0.395 0.000 1.044 87 Y CB 1.425 40.089 38.460 0.341 0.000 1.230 87 Y HN 0.745 nan 8.280 nan 0.000 0.455 88 c N 0.785 119.398 118.600 0.022 0.000 2.358 88 c HA 1.027 6.290 4.570 1.155 0.000 0.354 88 c C -0.001 174.000 174.090 -0.148 0.000 1.183 88 c CA -0.671 55.291 56.329 -0.612 0.000 2.150 88 c CB 0.432 42.123 42.510 -1.365 0.000 2.361 88 c HN 1.049 nan 8.230 nan 0.000 0.535 89 A N 1.195 123.870 122.820 -0.240 0.000 2.604 89 A HA 0.905 5.918 4.320 1.155 0.000 0.295 89 A C -0.530 176.929 177.584 -0.208 0.000 1.067 89 A CA 0.069 51.942 52.037 -0.272 0.000 0.683 89 A CB 1.567 20.284 19.000 -0.472 0.000 1.281 89 A HN 1.613 nan 8.150 nan 0.000 0.407 90 T N -0.076 114.362 114.554 -0.194 0.000 2.661 90 T HA 0.502 5.544 4.350 1.155 0.000 0.305 90 T C -1.835 172.865 174.700 -0.000 0.000 1.441 90 T CA -0.370 61.694 62.100 -0.060 0.000 0.999 90 T CB 0.703 69.556 68.868 -0.025 0.000 1.650 90 T HN 1.069 nan 8.240 nan 0.000 0.489 91 W N 2.344 123.581 121.300 -0.105 0.000 2.261 91 W HA 0.522 5.873 4.660 1.152 0.000 0.323 91 W C -0.753 175.725 176.519 -0.068 0.000 1.243 91 W CA 0.046 57.340 57.345 -0.085 0.000 1.210 91 W CB 1.018 30.444 29.460 -0.056 0.000 1.149 91 W HN 0.801 nan 8.180 nan 0.000 0.562 92 D N 1.723 121.739 120.400 -0.641 0.000 2.340 92 D HA 0.393 5.726 4.640 1.155 0.000 0.240 92 D C 1.233 177.174 176.300 -0.599 0.000 1.001 92 D CA -0.332 53.395 54.000 -0.455 0.000 0.888 92 D CB 1.843 42.440 40.800 -0.339 0.000 1.310 92 D HN 0.445 nan 8.370 nan 0.000 0.474 93 G N 0.508 109.164 108.800 -0.241 0.000 2.625 93 G HA2 -0.172 4.481 3.960 1.155 0.000 0.214 93 G HA3 -0.172 4.481 3.960 1.155 0.000 0.214 93 G C 1.264 176.071 174.900 -0.154 0.000 1.132 93 G CA 0.989 46.018 45.100 -0.118 0.000 0.782 93 G HN 0.473 nan 8.290 nan 0.000 0.538 94 S N 0.573 116.131 115.700 -0.236 0.000 2.357 94 S HA 0.119 5.282 4.470 1.155 0.000 0.221 94 S C 0.901 175.345 174.600 -0.260 0.000 1.031 94 S CA 0.802 58.884 58.200 -0.198 0.000 0.982 94 S CB -0.047 63.048 63.200 -0.176 0.000 0.853 94 S HN 0.951 nan 8.310 nan 0.000 0.458 95 R N -1.771 117.880 120.500 -1.415 0.000 5.433 95 R HA -0.066 4.967 4.340 1.155 0.000 0.201 95 R C -1.584 174.231 176.300 -0.808 0.000 0.859 95 R CA -0.001 55.588 56.100 -0.851 0.000 1.110 95 R CB -1.819 28.254 30.300 -0.378 0.000 1.373 95 R HN 0.079 nan 8.270 nan 0.000 0.592 96 T N 1.530 115.944 114.554 -0.233 0.000 2.884 96 T HA 0.493 5.536 4.350 1.155 0.000 0.298 96 T C 0.299 174.847 174.700 -0.253 0.000 0.998 96 T CA -0.034 61.979 62.100 -0.146 0.000 1.124 96 T CB 1.068 69.896 68.868 -0.067 0.000 0.931 96 T HN 0.705 nan 8.240 nan 0.000 0.531 97 V N 0.841 120.575 119.914 -0.300 0.000 2.680 97 V HA 0.805 5.617 4.120 1.155 0.000 0.309 97 V C -1.037 174.857 176.094 -0.332 0.000 1.052 97 V CA -1.233 60.934 62.300 -0.221 0.000 0.908 97 V CB 1.252 32.984 31.823 -0.152 0.000 1.001 97 V HN 0.686 nan 8.190 nan 0.000 0.431 98 F N 1.691 121.607 119.950 -0.057 0.000 2.480 98 F HA 0.801 6.018 4.527 1.149 0.000 0.329 98 F C 1.278 177.093 175.800 0.024 0.000 1.091 98 F CA 0.002 57.987 58.000 -0.024 0.000 0.972 98 F CB 1.883 40.841 39.000 -0.070 0.000 1.150 98 F HN 0.922 nan 8.300 nan 0.000 0.467 99 G N 0.552 109.495 108.800 0.239 0.000 2.664 99 G HA2 0.310 4.962 3.960 1.155 0.000 0.242 99 G HA3 0.310 4.962 3.960 1.155 0.000 0.242 99 G C 1.024 176.102 174.900 0.298 0.000 1.225 99 G CA -0.169 45.048 45.100 0.194 0.000 0.849 99 G HN 0.967 nan 8.290 nan 0.000 0.581 100 G N -0.995 107.917 108.800 0.186 0.000 2.679 100 G HA2 0.476 5.128 3.960 1.155 0.000 0.212 100 G HA3 0.476 5.128 3.960 1.155 0.000 0.212 100 G C 0.986 175.972 174.900 0.143 0.000 1.137 100 G CA 0.903 46.110 45.100 0.178 0.000 0.787 100 G HN 2.003 nan 8.290 nan 0.000 0.534 101 G N -1.752 107.048 108.800 0.001 0.000 2.788 101 G HA2 0.143 4.796 3.960 1.155 0.000 0.686 101 G HA3 0.143 4.796 3.960 1.155 0.000 0.686 101 G C -0.584 174.209 174.900 -0.179 0.000 1.147 101 G CA -0.391 44.448 45.100 -0.436 0.000 0.755 101 G HN 0.563 nan 8.290 nan 0.000 0.634 102 T N 2.143 116.613 114.554 -0.141 0.000 2.809 102 T HA 0.512 5.555 4.350 1.155 0.000 0.284 102 T C 0.323 175.031 174.700 0.013 0.000 0.992 102 T CA -0.591 61.502 62.100 -0.013 0.000 0.957 102 T CB 1.612 70.521 68.868 0.069 0.000 0.942 102 T HN 0.718 nan 8.240 nan 0.000 0.439 103 K N 3.480 123.875 120.400 -0.007 0.000 2.312 103 K HA 0.396 5.409 4.320 1.155 0.000 0.287 103 K C -0.597 176.027 176.600 0.040 0.000 1.062 103 K CA -0.705 55.590 56.287 0.012 0.000 0.934 103 K CB 0.345 32.825 32.500 -0.033 0.000 1.027 103 K HN 0.364 nan 8.250 nan 0.000 0.478 104 L N 4.637 125.937 121.223 0.129 0.000 2.264 104 L HA 0.340 5.373 4.340 1.155 0.000 0.289 104 L C -0.436 176.475 176.870 0.068 0.000 1.044 104 L CA 0.473 55.367 54.840 0.091 0.000 0.807 104 L CB 1.483 43.632 42.059 0.149 0.000 1.192 104 L HN 0.723 nan 8.230 nan 0.000 0.425 105 T N 4.383 118.938 114.554 0.002 0.000 2.769 105 T HA 0.628 5.671 4.350 1.155 0.000 0.258 105 T C -0.799 173.924 174.700 0.038 0.000 1.008 105 T CA -0.590 61.510 62.100 0.000 0.000 1.021 105 T CB 0.726 69.514 68.868 -0.133 0.000 1.788 105 T HN 0.454 nan 8.240 nan 0.000 0.577 106 L N 1.546 122.861 121.223 0.154 0.000 2.404 106 L HA 0.437 5.470 4.340 1.155 0.000 0.272 106 L C 0.160 177.143 176.870 0.189 0.000 0.980 106 L CA -0.552 54.438 54.840 0.250 0.000 0.836 106 L CB 2.061 44.230 42.059 0.184 0.000 1.238 106 L HN 0.767 nan 8.230 nan 0.000 0.408 107 S N 0.783 116.599 115.700 0.194 0.000 2.666 107 S HA 0.254 5.417 4.470 1.155 0.000 0.239 107 S C -0.054 174.494 174.600 -0.086 0.000 1.031 107 S CA -0.420 57.806 58.200 0.044 0.000 1.015 107 S CB 0.354 63.585 63.200 0.052 0.000 0.981 107 S HN 0.718 nan 8.310 nan 0.000 0.547 108 Q N -0.545 119.151 119.800 -0.173 0.000 2.738 108 Q HA 0.606 5.639 4.340 1.155 0.000 0.301 108 Q C -3.480 172.445 176.000 -0.124 0.000 0.901 108 Q CA -2.009 53.653 55.803 -0.235 0.000 0.756 108 Q CB -0.181 28.308 28.738 -0.416 0.000 1.463 108 Q HN -0.044 nan 8.270 nan 0.000 0.432 109 P HA 0.113 nan 4.420 nan 0.000 0.268 109 P C -1.069 176.331 177.300 0.166 0.000 1.205 109 P CA -0.119 63.011 63.100 0.050 0.000 0.771 109 P CB 0.477 32.193 31.700 0.028 0.000 0.858 110 K N 1.454 122.002 120.400 0.245 0.000 2.485 110 K HA 0.425 5.438 4.320 1.155 0.000 0.277 110 K C -0.101 176.659 176.600 0.267 0.000 0.990 110 K CA 0.170 56.659 56.287 0.337 0.000 0.994 110 K CB 0.281 32.921 32.500 0.234 0.000 0.906 110 K HN 0.497 nan 8.250 nan 0.000 0.488 111 A N 1.644 124.659 122.820 0.325 0.000 2.427 111 A HA 0.607 5.620 4.320 1.155 0.000 0.298 111 A C -0.835 176.826 177.584 0.128 0.000 1.036 111 A CA -0.775 51.380 52.037 0.197 0.000 0.701 111 A CB 1.496 20.589 19.000 0.156 0.000 1.250 111 A HN 0.717 nan 8.150 nan 0.000 0.412 112 A N 3.596 126.466 122.820 0.083 0.000 2.351 112 A HA 0.747 5.760 4.320 1.155 0.000 0.257 112 A C -2.295 175.259 177.584 -0.050 0.000 1.087 112 A CA -1.331 50.704 52.037 -0.003 0.000 0.798 112 A CB -0.299 18.734 19.000 0.054 0.000 1.033 112 A HN 0.598 nan 8.150 nan 0.000 0.488 113 P HA 0.195 nan 4.420 nan 0.000 0.275 113 P C -0.498 176.800 177.300 -0.004 0.000 1.228 113 P CA -0.102 62.988 63.100 -0.017 0.000 0.786 113 P CB 0.911 32.486 31.700 -0.208 0.000 0.927 114 S N 0.929 116.653 115.700 0.041 0.000 2.513 114 S HA 0.372 5.535 4.470 1.155 0.000 0.276 114 S C 0.036 174.631 174.600 -0.009 0.000 1.254 114 S CA -0.508 57.697 58.200 0.009 0.000 1.053 114 S CB 0.516 63.728 63.200 0.021 0.000 0.958 114 S HN 0.207 nan 8.310 nan 0.000 0.491 115 V N 3.409 123.293 119.914 -0.050 0.000 2.540 115 V HA 0.538 5.351 4.120 1.155 0.000 0.302 115 V C -0.118 175.912 176.094 -0.107 0.000 1.035 115 V CA -0.581 61.669 62.300 -0.084 0.000 0.873 115 V CB 2.083 33.832 31.823 -0.123 0.000 0.992 115 V HN 0.880 nan 8.190 nan 0.000 0.428 116 T N 5.852 120.331 114.554 -0.125 0.000 2.841 116 T HA 0.626 5.668 4.350 1.155 0.000 0.285 116 T C -1.018 173.519 174.700 -0.271 0.000 0.991 116 T CA -0.303 61.665 62.100 -0.220 0.000 0.966 116 T CB 1.460 70.201 68.868 -0.211 0.000 0.962 116 T HN 0.424 nan 8.240 nan 0.000 0.438 117 L N 4.070 125.086 121.223 -0.345 0.000 2.333 117 L HA 0.760 5.793 4.340 1.155 0.000 0.280 117 L C -1.818 174.852 176.870 -0.334 0.000 1.004 117 L CA -0.609 54.092 54.840 -0.231 0.000 0.820 117 L CB 0.601 42.590 42.059 -0.116 0.000 1.247 117 L HN 0.507 nan 8.230 nan 0.000 0.416 118 F N 6.349 126.305 119.950 0.009 0.000 2.469 118 F HA 0.682 5.902 4.527 1.154 0.000 0.332 118 F C -1.907 173.861 175.800 -0.055 0.000 1.103 118 F CA -1.801 56.193 58.000 -0.010 0.000 0.979 118 F CB 1.380 40.364 39.000 -0.027 0.000 1.137 118 F HN 0.428 nan 8.300 nan 0.000 0.463 119 P HA 0.236 nan 4.420 nan 0.000 0.275 119 P C -2.756 174.363 177.300 -0.300 0.000 1.266 119 P CA -1.675 61.305 63.100 -0.201 0.000 0.793 119 P CB 0.037 31.741 31.700 0.006 0.000 1.074 120 P HA 0.045 nan 4.420 nan 0.000 0.268 120 P C 0.187 177.350 177.300 -0.229 0.000 1.205 120 P CA 0.237 63.063 63.100 -0.457 0.000 0.771 120 P CB 0.058 31.345 31.700 -0.689 0.000 0.858 121 S N 0.791 116.412 115.700 -0.132 0.000 2.603 121 S HA 0.101 5.264 4.470 1.155 0.000 0.268 121 S C 1.428 176.009 174.600 -0.032 0.000 1.317 121 S CA 0.100 58.264 58.200 -0.061 0.000 1.012 121 S CB 0.378 63.540 63.200 -0.063 0.000 0.926 121 S HN 0.480 nan 8.310 nan 0.000 0.539 122 S N 1.039 116.744 115.700 0.007 0.000 2.399 122 S HA -0.163 5.000 4.470 1.155 0.000 0.231 122 S C 1.320 175.924 174.600 0.007 0.000 1.022 122 S CA 1.150 59.366 58.200 0.026 0.000 0.983 122 S CB -0.738 62.486 63.200 0.040 0.000 0.803 122 S HN 0.791 nan 8.310 nan 0.000 0.480 123 E N 1.645 121.840 120.200 -0.008 0.000 2.051 123 E HA -0.097 4.946 4.350 1.155 0.000 0.192 123 E C 2.089 178.676 176.600 -0.022 0.000 0.991 123 E CA 1.400 57.792 56.400 -0.014 0.000 0.799 123 E CB -0.310 29.377 29.700 -0.022 0.000 0.748 123 E HN 0.786 nan 8.360 nan 0.000 0.449 124 E N 0.363 120.540 120.200 -0.038 0.000 2.077 124 E HA -0.167 4.876 4.350 1.155 0.000 0.193 124 E C 1.931 178.510 176.600 -0.034 0.000 0.989 124 E CA 0.726 57.098 56.400 -0.047 0.000 0.800 124 E CB -0.065 29.590 29.700 -0.075 0.000 0.746 124 E HN 0.213 nan 8.360 nan 0.000 0.452 125 L N 0.754 121.962 121.223 -0.025 0.000 2.191 125 L HA -0.197 4.836 4.340 1.155 0.000 0.212 125 L C 2.584 179.464 176.870 0.017 0.000 1.103 125 L CA 0.789 55.633 54.840 0.007 0.000 0.769 125 L CB -0.258 41.829 42.059 0.046 0.000 0.908 125 L HN 0.193 nan 8.230 nan 0.000 0.438 126 Q N -0.381 119.425 119.800 0.010 0.000 2.369 126 Q HA -0.011 5.021 4.340 1.155 0.000 0.206 126 Q C 1.890 177.892 176.000 0.003 0.000 0.963 126 Q CA 1.132 56.942 55.803 0.011 0.000 0.894 126 Q CB 0.060 28.803 28.738 0.009 0.000 0.965 126 Q HN 0.479 nan 8.270 nan 0.000 0.475 127 A N 0.293 123.110 122.820 -0.005 0.000 2.337 127 A HA 0.091 5.104 4.320 1.155 0.000 0.227 127 A C 0.160 177.739 177.584 -0.007 0.000 1.259 127 A CA -0.057 51.975 52.037 -0.009 0.000 0.870 127 A CB -0.546 18.444 19.000 -0.017 0.000 0.927 127 A HN 0.553 nan 8.150 nan 0.000 0.497 128 N N -0.940 117.761 118.700 0.001 0.000 2.725 128 N HA -0.140 5.293 4.740 1.155 0.000 0.249 128 N C -0.666 174.843 175.510 -0.003 0.000 1.103 128 N CA 0.936 53.990 53.050 0.007 0.000 0.707 128 N CB -0.404 38.087 38.487 0.007 0.000 1.043 128 N HN 0.360 nan 8.380 nan 0.000 0.553 129 K N -0.018 120.372 120.400 -0.017 0.000 2.433 129 K HA 0.891 5.904 4.320 1.155 0.000 0.252 129 K C -0.876 175.686 176.600 -0.063 0.000 1.015 129 K CA -0.556 55.709 56.287 -0.037 0.000 0.860 129 K CB 2.281 34.753 32.500 -0.046 0.000 1.359 129 K HN 0.066 nan 8.250 nan 0.000 0.452 130 A N 0.721 123.481 122.820 -0.098 0.000 2.491 130 A HA 0.582 5.595 4.320 1.155 0.000 0.293 130 A C -1.238 176.218 177.584 -0.212 0.000 1.047 130 A CA -0.533 51.393 52.037 -0.185 0.000 0.735 130 A CB 1.270 20.156 19.000 -0.190 0.000 1.281 130 A HN 0.449 nan 8.150 nan 0.000 0.398 131 T N 2.879 117.294 114.554 -0.232 0.000 2.841 131 T HA 0.554 5.596 4.350 1.155 0.000 0.285 131 T C -0.785 173.775 174.700 -0.233 0.000 0.991 131 T CA -0.350 61.641 62.100 -0.182 0.000 0.966 131 T CB 0.855 69.694 68.868 -0.048 0.000 0.962 131 T HN 0.401 nan 8.240 nan 0.000 0.438 132 L N 3.265 124.321 121.223 -0.279 0.000 2.312 132 L HA 0.590 5.623 4.340 1.155 0.000 0.281 132 L C -0.177 176.684 176.870 -0.015 0.000 1.070 132 L CA -0.489 54.239 54.840 -0.186 0.000 0.805 132 L CB 1.299 43.220 42.059 -0.230 0.000 1.174 132 L HN 0.400 nan 8.230 nan 0.000 0.434 133 V N 2.145 122.106 119.914 0.079 0.000 2.378 133 V HA 0.320 5.133 4.120 1.155 0.000 0.288 133 V C -0.515 175.621 176.094 0.070 0.000 1.016 133 V CA -0.577 61.706 62.300 -0.028 0.000 0.840 133 V CB 1.647 33.475 31.823 0.009 0.000 0.994 133 V HN 0.877 nan 8.190 nan 0.000 0.431 134 c N 7.725 126.335 118.600 0.017 0.000 2.271 134 c HA 0.685 5.947 4.570 1.155 0.000 0.323 134 c C -0.258 173.789 174.090 -0.071 0.000 1.245 134 c CA -0.563 55.746 56.329 -0.034 0.000 1.548 134 c CB -0.784 41.645 42.510 -0.135 0.000 2.214 134 c HN 0.842 nan 8.230 nan 0.000 0.477 135 L N 7.462 128.662 121.223 -0.039 0.000 2.296 135 L HA 0.629 5.661 4.340 1.155 0.000 0.286 135 L C -0.360 176.520 176.870 0.016 0.000 1.023 135 L CA -0.324 54.523 54.840 0.011 0.000 0.812 135 L CB 1.229 43.330 42.059 0.070 0.000 1.223 135 L HN 0.527 nan 8.230 nan 0.000 0.421 136 I N 2.862 123.476 120.570 0.073 0.000 2.418 136 I HA 0.483 5.346 4.170 1.155 0.000 0.287 136 I C -0.143 176.147 176.117 0.288 0.000 1.008 136 I CA -0.106 61.263 61.300 0.115 0.000 1.104 136 I CB 1.944 39.975 38.000 0.051 0.000 1.264 136 I HN 0.674 nan 8.210 nan 0.000 0.438 137 S N 2.482 118.339 115.700 0.263 0.000 2.651 137 S HA 0.505 5.668 4.470 1.155 0.000 0.279 137 S C -0.558 174.154 174.600 0.187 0.000 1.148 137 S CA -0.777 57.545 58.200 0.204 0.000 0.837 137 S CB 2.014 65.266 63.200 0.088 0.000 1.138 137 S HN 0.680 nan 8.310 nan 0.000 0.478 138 D N 0.212 120.624 120.400 0.019 0.000 2.751 138 D HA -0.134 5.199 4.640 1.155 0.000 0.233 138 D C -0.410 175.931 176.300 0.067 0.000 1.149 138 D CA 1.427 55.429 54.000 0.003 0.000 0.682 138 D CB -1.766 39.049 40.800 0.026 0.000 1.068 138 D HN 0.571 nan 8.370 nan 0.000 0.429 139 F N -1.088 118.877 119.950 0.025 0.000 2.470 139 F HA 0.744 5.959 4.527 1.147 0.000 0.329 139 F C -0.502 175.415 175.800 0.195 0.000 1.072 139 F CA -1.434 56.521 58.000 -0.075 0.000 0.989 139 F CB 1.407 40.167 39.000 -0.400 0.000 1.193 139 F HN -0.091 nan 8.300 nan 0.000 0.481 140 Y N 2.006 122.452 120.300 0.243 0.000 2.436 140 Y HA 0.496 5.743 4.550 1.163 0.000 0.327 140 Y C -3.059 173.102 175.900 0.434 0.000 1.138 140 Y CA -2.461 55.834 58.100 0.325 0.000 1.042 140 Y CB 2.319 40.908 38.460 0.214 0.000 1.302 140 Y HN 0.443 nan 8.280 nan 0.000 0.439 141 P HA 0.154 nan 4.420 nan 0.000 0.271 141 P C -0.118 177.102 177.300 -0.134 0.000 1.244 141 P CA 0.221 62.903 63.100 -0.697 0.000 0.793 141 P CB 0.685 32.092 31.700 -0.490 0.000 0.984 142 G N 0.168 108.627 108.800 -0.568 0.000 3.458 142 G HA2 0.456 5.109 3.960 1.155 0.000 0.256 142 G HA3 0.456 5.109 3.960 1.155 0.000 0.256 142 G C -0.360 174.462 174.900 -0.131 0.000 0.938 142 G CA 0.071 44.743 45.100 -0.713 0.000 1.890 142 G HN 0.616 nan 8.290 nan 0.000 0.639 143 A N 0.380 123.293 122.820 0.155 0.000 2.437 143 A HA 0.773 5.785 4.320 1.155 0.000 0.293 143 A C -0.615 176.997 177.584 0.045 0.000 1.038 143 A CA -0.477 51.598 52.037 0.064 0.000 0.708 143 A CB 1.674 20.647 19.000 -0.046 0.000 1.251 143 A HN 1.331 nan 8.150 nan 0.000 0.409 144 V N -0.975 118.901 119.914 -0.064 0.000 3.078 144 V HA 0.936 5.748 4.120 1.155 0.000 0.311 144 V C -0.429 175.607 176.094 -0.097 0.000 1.138 144 V CA -0.651 61.553 62.300 -0.161 0.000 1.007 144 V CB 1.582 33.147 31.823 -0.430 0.000 1.045 144 V HN 0.795 nan 8.190 nan 0.000 0.432 145 T N 1.855 116.353 114.554 -0.094 0.000 2.807 145 T HA 0.710 5.753 4.350 1.155 0.000 0.279 145 T C -0.594 174.058 174.700 -0.080 0.000 0.993 145 T CA -0.387 61.678 62.100 -0.059 0.000 0.970 145 T CB 1.577 70.419 68.868 -0.043 0.000 0.950 145 T HN 0.760 nan 8.240 nan 0.000 0.441 146 V N 2.441 122.324 119.914 -0.053 0.000 2.459 146 V HA 0.847 5.659 4.120 1.155 0.000 0.295 146 V C -0.036 176.031 176.094 -0.045 0.000 1.029 146 V CA -0.831 61.413 62.300 -0.094 0.000 0.874 146 V CB 1.430 33.207 31.823 -0.077 0.000 0.985 146 V HN 1.078 nan 8.190 nan 0.000 0.438 147 A N 4.102 126.852 122.820 -0.116 0.000 2.371 147 A HA 0.853 5.866 4.320 1.155 0.000 0.311 147 A C -1.658 175.878 177.584 -0.080 0.000 1.068 147 A CA -0.539 51.487 52.037 -0.017 0.000 0.744 147 A CB 1.020 20.013 19.000 -0.011 0.000 1.239 147 A HN 0.786 nan 8.150 nan 0.000 0.435 148 W N 1.698 123.014 121.300 0.028 0.000 2.606 148 W HA 0.617 5.969 4.660 1.154 0.000 0.332 148 W C -0.033 176.510 176.519 0.041 0.000 1.052 148 W CA -0.329 57.048 57.345 0.053 0.000 1.223 148 W CB 1.864 31.375 29.460 0.085 0.000 1.383 148 W HN 0.387 nan 8.180 nan 0.000 0.524 149 K N 2.067 122.632 120.400 0.275 0.000 2.324 149 K HA 0.750 5.763 4.320 1.155 0.000 0.253 149 K C -0.921 175.672 176.600 -0.012 0.000 0.932 149 K CA -0.978 55.372 56.287 0.105 0.000 0.799 149 K CB 2.010 34.530 32.500 0.034 0.000 1.154 149 K HN 0.496 nan 8.250 nan 0.000 0.425 150 A N 3.013 125.688 122.820 -0.242 0.000 2.258 150 A HA 0.497 5.509 4.320 1.155 0.000 0.316 150 A C -0.013 177.336 177.584 -0.391 0.000 1.279 150 A CA -0.210 51.341 52.037 -0.810 0.000 0.876 150 A CB 0.190 18.548 19.000 -1.071 0.000 1.170 150 A HN 0.844 nan 8.150 nan 0.000 0.520 151 D N 1.313 121.528 120.400 -0.310 0.000 3.927 151 D HA -0.233 5.100 4.640 1.155 0.000 0.142 151 D C 1.063 177.322 176.300 -0.067 0.000 0.830 151 D CA 2.131 56.074 54.000 -0.096 0.000 1.091 151 D CB -0.943 39.855 40.800 -0.004 0.000 0.495 151 D HN 0.654 nan 8.370 nan 0.000 0.489 152 S N -0.352 115.326 115.700 -0.036 0.000 2.568 152 S HA 0.286 5.449 4.470 1.155 0.000 0.232 152 S C -0.347 174.244 174.600 -0.015 0.000 0.975 152 S CA 0.162 58.349 58.200 -0.022 0.000 0.949 152 S CB 0.094 63.287 63.200 -0.013 0.000 0.829 152 S HN 0.326 nan 8.310 nan 0.000 0.479 153 S N 3.822 119.507 115.700 -0.023 0.000 2.509 153 S HA 0.544 5.707 4.470 1.155 0.000 0.297 153 S C -2.764 171.837 174.600 0.002 0.000 1.118 153 S CA -1.165 57.031 58.200 -0.006 0.000 1.074 153 S CB 1.538 64.741 63.200 0.005 0.000 1.038 153 S HN 0.315 nan 8.310 nan 0.000 0.498 154 P HA 0.107 nan 4.420 nan 0.000 0.268 154 P C -0.558 176.780 177.300 0.062 0.000 1.205 154 P CA -0.171 62.960 63.100 0.052 0.000 0.771 154 P CB 0.547 32.275 31.700 0.047 0.000 0.858 155 V N 4.457 124.436 119.914 0.107 0.000 2.581 155 V HA 0.499 5.312 4.120 1.155 0.000 0.303 155 V C 1.054 177.212 176.094 0.106 0.000 1.041 155 V CA -0.579 61.782 62.300 0.103 0.000 0.907 155 V CB 1.776 33.676 31.823 0.129 0.000 0.994 155 V HN 0.633 nan 8.190 nan 0.000 0.442 156 R N 4.955 125.495 120.500 0.068 0.000 2.243 156 R HA 0.467 5.500 4.340 1.155 0.000 0.193 156 R C 0.813 177.131 176.300 0.030 0.000 0.933 156 R CA 0.741 56.877 56.100 0.060 0.000 1.105 156 R CB -0.545 29.785 30.300 0.050 0.000 1.169 156 R HN 0.900 nan 8.270 nan 0.000 0.599 157 A N 1.051 123.882 122.820 0.018 0.000 2.462 157 A HA 0.488 5.501 4.320 1.155 0.000 0.243 157 A C 1.094 178.656 177.584 -0.038 0.000 1.076 157 A CA 0.697 52.733 52.037 -0.001 0.000 0.773 157 A CB -0.226 18.778 19.000 0.007 0.000 1.010 157 A HN 0.791 nan 8.150 nan 0.000 0.493 158 G N 0.599 109.368 108.800 -0.051 0.000 2.175 158 G HA2 -0.146 4.507 3.960 1.155 0.000 0.244 158 G HA3 -0.146 4.507 3.960 1.155 0.000 0.244 158 G C 0.108 174.924 174.900 -0.140 0.000 0.982 158 G CA 0.093 45.136 45.100 -0.095 0.000 0.641 158 G HN 1.406 nan 8.290 nan 0.000 0.527 159 V N 1.584 121.436 119.914 -0.104 0.000 2.407 159 V HA 0.592 5.405 4.120 1.155 0.000 0.278 159 V C -0.027 176.082 176.094 0.026 0.000 1.037 159 V CA -0.454 61.794 62.300 -0.087 0.000 0.900 159 V CB 1.623 33.444 31.823 -0.004 0.000 0.983 159 V HN 0.313 nan 8.190 nan 0.000 0.459 160 E N 2.882 123.131 120.200 0.080 0.000 2.241 160 E HA 0.493 5.536 4.350 1.155 0.000 0.263 160 E C -1.053 175.677 176.600 0.216 0.000 0.882 160 E CA -0.489 55.982 56.400 0.118 0.000 0.769 160 E CB 2.439 32.181 29.700 0.071 0.000 1.185 160 E HN 0.606 nan 8.360 nan 0.000 0.415 161 T N 1.587 116.252 114.554 0.186 0.000 2.848 161 T HA 0.337 5.380 4.350 1.155 0.000 0.285 161 T C 0.234 175.035 174.700 0.168 0.000 0.995 161 T CA -0.723 61.499 62.100 0.205 0.000 0.970 161 T CB 1.530 70.505 68.868 0.177 0.000 0.976 161 T HN 0.521 nan 8.240 nan 0.000 0.441 162 T N 0.189 114.856 114.554 0.188 0.000 2.828 162 T HA 0.457 5.500 4.350 1.155 0.000 0.290 162 T C 0.765 175.552 174.700 0.146 0.000 1.019 162 T CA -0.802 61.394 62.100 0.159 0.000 1.031 162 T CB 0.337 69.311 68.868 0.177 0.000 1.001 162 T HN 0.679 nan 8.240 nan 0.000 0.531 163 T N 0.199 114.831 114.554 0.130 0.000 2.918 163 T HA 0.392 5.435 4.350 1.155 0.000 0.302 163 T C -2.394 172.412 174.700 0.176 0.000 1.045 163 T CA -1.428 60.751 62.100 0.132 0.000 1.114 163 T CB -0.065 68.869 68.868 0.110 0.000 0.965 163 T HN 0.622 nan 8.240 nan 0.000 0.540 164 P HA 0.239 nan 4.420 nan 0.000 0.271 164 P C -0.522 176.952 177.300 0.289 0.000 1.216 164 P CA -0.363 62.915 63.100 0.297 0.000 0.776 164 P CB 0.703 32.590 31.700 0.313 0.000 0.881 165 S N 1.236 117.099 115.700 0.273 0.000 2.542 165 S HA 0.444 5.607 4.470 1.155 0.000 0.293 165 S C -0.413 174.200 174.600 0.022 0.000 1.089 165 S CA -1.037 57.271 58.200 0.181 0.000 0.961 165 S CB 1.800 65.057 63.200 0.095 0.000 1.062 165 S HN 0.361 nan 8.310 nan 0.000 0.483 166 K N 1.653 121.959 120.400 -0.156 0.000 2.339 166 K HA 0.168 5.181 4.320 1.155 0.000 0.286 166 K C 0.066 176.477 176.600 -0.315 0.000 1.050 166 K CA -0.134 55.818 56.287 -0.558 0.000 0.956 166 K CB 0.421 32.651 32.500 -0.451 0.000 0.990 166 K HN 0.692 nan 8.250 nan 0.000 0.475 167 Q N 0.885 120.477 119.800 -0.348 0.000 2.318 167 Q HA 0.029 5.062 4.340 1.155 0.000 0.222 167 Q C 1.363 177.264 176.000 -0.164 0.000 1.003 167 Q CA -0.071 55.613 55.803 -0.198 0.000 0.936 167 Q CB 1.070 29.701 28.738 -0.177 0.000 1.204 167 Q HN 0.864 nan 8.270 nan 0.000 0.524 168 S N 0.500 116.136 115.700 -0.107 0.000 2.419 168 S HA -0.184 4.979 4.470 1.155 0.000 0.235 168 S C 1.110 175.655 174.600 -0.093 0.000 1.019 168 S CA 1.604 59.753 58.200 -0.085 0.000 0.982 168 S CB -0.343 62.822 63.200 -0.057 0.000 0.789 168 S HN 0.778 nan 8.310 nan 0.000 0.490 169 N N 1.484 120.122 118.700 -0.104 0.000 2.370 169 N HA 0.081 5.514 4.740 1.155 0.000 0.198 169 N C 0.001 175.432 175.510 -0.132 0.000 1.156 169 N CA 0.577 53.568 53.050 -0.100 0.000 0.839 169 N CB -1.217 37.222 38.487 -0.080 0.000 0.989 169 N HN 0.668 nan 8.380 nan 0.000 0.468 170 N N -2.031 116.564 118.700 -0.176 0.000 2.965 170 N HA -0.205 5.228 4.740 1.155 0.000 0.232 170 N C -0.636 174.724 175.510 -0.250 0.000 0.913 170 N CA 1.257 54.179 53.050 -0.214 0.000 0.981 170 N CB -0.845 37.550 38.487 -0.154 0.000 1.077 170 N HN 0.396 nan 8.380 nan 0.000 0.589 171 K N -0.325 119.947 120.400 -0.213 0.000 2.488 171 K HA 0.464 5.476 4.320 1.155 0.000 0.255 171 K C -0.532 175.825 176.600 -0.405 0.000 1.036 171 K CA -0.101 56.110 56.287 -0.126 0.000 0.990 171 K CB 0.373 32.834 32.500 -0.065 0.000 1.304 171 K HN -0.013 nan 8.250 nan 0.000 0.505 172 Y N -0.935 119.088 120.300 -0.463 0.000 2.562 172 Y HA 0.551 5.798 4.550 1.163 0.000 0.343 172 Y C -0.374 174.979 175.900 -0.913 0.000 1.025 172 Y CA -0.882 56.796 58.100 -0.703 0.000 1.082 172 Y CB 2.245 40.171 38.460 -0.890 0.000 1.264 172 Y HN 0.587 nan 8.280 nan 0.000 0.478 173 A N 1.011 123.673 122.820 -0.263 0.000 2.454 173 A HA 0.994 6.007 4.320 1.155 0.000 0.302 173 A C -1.385 176.365 177.584 0.277 0.000 1.079 173 A CA -0.200 51.860 52.037 0.039 0.000 0.731 173 A CB 1.374 20.396 19.000 0.037 0.000 1.299 173 A HN 1.032 nan 8.150 nan 0.000 0.413 174 A N 0.271 123.317 122.820 0.378 0.000 2.602 174 A HA 0.919 5.932 4.320 1.155 0.000 0.290 174 A C -0.416 177.282 177.584 0.191 0.000 1.114 174 A CA 0.129 52.338 52.037 0.287 0.000 0.683 174 A CB 1.104 20.297 19.000 0.322 0.000 1.281 174 A HN 2.260 nan 8.150 nan 0.000 0.416 175 S N -0.428 115.371 115.700 0.164 0.000 2.595 175 S HA 0.861 6.024 4.470 1.155 0.000 0.281 175 S C -0.638 174.031 174.600 0.116 0.000 1.117 175 S CA -0.440 57.814 58.200 0.090 0.000 0.873 175 S CB 1.702 64.939 63.200 0.062 0.000 1.108 175 S HN 1.697 nan 8.310 nan 0.000 0.477 176 S N 0.586 116.304 115.700 0.031 0.000 2.557 176 S HA 0.695 5.858 4.470 1.155 0.000 0.291 176 S C -2.067 172.626 174.600 0.155 0.000 1.116 176 S CA -0.527 57.807 58.200 0.224 0.000 0.992 176 S CB 0.509 63.914 63.200 0.342 0.000 1.028 176 S HN 0.606 nan 8.310 nan 0.000 0.484 177 Y N 3.160 123.584 120.300 0.208 0.000 2.364 177 Y HA 0.635 5.877 4.550 1.153 0.000 0.340 177 Y C -0.363 175.386 175.900 -0.251 0.000 0.975 177 Y CA -0.909 57.204 58.100 0.022 0.000 1.089 177 Y CB 1.701 40.153 38.460 -0.013 0.000 1.192 177 Y HN 0.539 nan 8.280 nan 0.000 0.454 178 L N 3.211 124.163 121.223 -0.452 0.000 2.316 178 L HA 0.580 5.613 4.340 1.155 0.000 0.280 178 L C -0.648 175.971 176.870 -0.419 0.000 1.006 178 L CA -0.318 54.081 54.840 -0.736 0.000 0.836 178 L CB 1.082 42.208 42.059 -1.556 0.000 1.221 178 L HN 0.493 nan 8.230 nan 0.000 0.418 179 S N 6.194 121.735 115.700 -0.265 0.000 2.489 179 S HA 0.741 5.904 4.470 1.155 0.000 0.277 179 S C -0.297 174.195 174.600 -0.180 0.000 1.230 179 S CA -0.397 57.692 58.200 -0.185 0.000 1.053 179 S CB 0.477 63.607 63.200 -0.117 0.000 0.955 179 S HN 0.557 nan 8.310 nan 0.000 0.488 180 L N 1.870 122.994 121.223 -0.166 0.000 2.327 180 L HA 0.591 5.624 4.340 1.155 0.000 0.258 180 L C 0.560 177.409 176.870 -0.035 0.000 1.024 180 L CA -1.121 53.660 54.840 -0.097 0.000 0.825 180 L CB 2.094 44.074 42.059 -0.131 0.000 1.386 180 L HN 0.603 nan 8.230 nan 0.000 0.417 181 T N -3.145 111.425 114.554 0.027 0.000 2.882 181 T HA 0.261 5.304 4.350 1.155 0.000 0.287 181 T C -2.092 172.670 174.700 0.104 0.000 1.014 181 T CA -1.559 60.570 62.100 0.049 0.000 1.049 181 T CB 1.351 70.254 68.868 0.058 0.000 1.001 181 T HN 0.311 nan 8.240 nan 0.000 0.525 182 P HA -0.136 nan 4.420 nan 0.000 0.218 182 P C 1.629 179.045 177.300 0.194 0.000 1.148 182 P CA 0.986 64.188 63.100 0.170 0.000 0.822 182 P CB 0.065 31.835 31.700 0.116 0.000 0.784 183 E N 0.237 120.517 120.200 0.133 0.000 2.077 183 E HA -0.218 4.825 4.350 1.155 0.000 0.193 183 E C 1.957 178.650 176.600 0.155 0.000 0.989 183 E CA 1.237 57.704 56.400 0.112 0.000 0.800 183 E CB -1.094 28.650 29.700 0.073 0.000 0.746 183 E HN 0.429 nan 8.360 nan 0.000 0.452 184 Q N 0.125 120.054 119.800 0.215 0.000 2.050 184 Q HA -0.119 4.914 4.340 1.155 0.000 0.202 184 Q C 2.054 178.366 176.000 0.521 0.000 0.980 184 Q CA 1.428 57.447 55.803 0.361 0.000 0.840 184 Q CB -0.374 28.565 28.738 0.334 0.000 0.898 184 Q HN 0.501 nan 8.270 nan 0.000 0.424 185 W N 1.894 123.305 121.300 0.185 0.000 2.338 185 W HA -0.218 5.134 4.660 1.155 0.000 0.304 185 W C 1.224 177.874 176.519 0.219 0.000 1.212 185 W CA 1.228 58.668 57.345 0.158 0.000 1.264 185 W CB 0.063 29.528 29.460 0.007 0.000 1.142 185 W HN 0.044 nan 8.180 nan 0.000 0.512 186 K N 0.051 120.447 120.400 -0.006 0.000 2.296 186 K HA -0.040 4.973 4.320 1.155 0.000 0.200 186 K C 1.841 178.365 176.600 -0.126 0.000 1.048 186 K CA 1.310 57.494 56.287 -0.172 0.000 0.966 186 K CB -0.078 32.408 32.500 -0.024 0.000 0.754 186 K HN -0.072 nan 8.250 nan 0.000 0.466 187 S N -0.268 115.409 115.700 -0.039 0.000 2.556 187 S HA 0.089 5.252 4.470 1.155 0.000 0.216 187 S C -0.293 174.134 174.600 -0.289 0.000 0.970 187 S CA -0.133 57.987 58.200 -0.133 0.000 0.912 187 S CB 0.050 63.173 63.200 -0.128 0.000 0.790 187 S HN 0.277 nan 8.310 nan 0.000 0.504 188 H N 0.169 119.210 119.070 -0.049 0.000 2.533 188 H HA 0.446 5.695 4.556 1.155 0.000 0.343 188 H C 1.000 176.237 175.328 -0.151 0.000 1.160 188 H CA -0.719 55.268 56.048 -0.102 0.000 1.218 188 H CB 0.915 30.573 29.762 -0.174 0.000 1.566 188 H HN -0.081 nan 8.280 nan 0.000 0.522 189 R N 0.567 121.054 120.500 -0.022 0.000 2.153 189 R HA 0.079 5.112 4.340 1.155 0.000 0.218 189 R C -0.117 176.151 176.300 -0.054 0.000 1.072 189 R CA 0.946 57.009 56.100 -0.061 0.000 0.990 189 R CB 0.277 30.550 30.300 -0.045 0.000 0.889 189 R HN 0.652 nan 8.270 nan 0.000 0.452 190 S N -1.864 113.825 115.700 -0.018 0.000 2.611 190 S HA 0.435 5.598 4.470 1.155 0.000 0.268 190 S C -1.560 173.084 174.600 0.073 0.000 1.156 190 S CA -1.063 57.172 58.200 0.058 0.000 0.817 190 S CB 1.174 64.407 63.200 0.055 0.000 1.122 190 S HN 0.049 nan 8.310 nan 0.000 0.466 191 Y N 0.098 120.515 120.300 0.195 0.000 2.536 191 Y HA 0.761 6.004 4.550 1.154 0.000 0.347 191 Y C 0.074 176.105 175.900 0.219 0.000 1.000 191 Y CA -0.400 57.844 58.100 0.240 0.000 1.051 191 Y CB 2.829 41.519 38.460 0.384 0.000 1.259 191 Y HN 0.872 nan 8.280 nan 0.000 0.468 192 S N 0.970 116.865 115.700 0.325 0.000 2.536 192 S HA 0.428 5.591 4.470 1.155 0.000 0.287 192 S C -1.520 173.056 174.600 -0.040 0.000 1.101 192 S CA -0.679 57.594 58.200 0.123 0.000 0.950 192 S CB 1.581 64.799 63.200 0.031 0.000 1.056 192 S HN 0.732 nan 8.310 nan 0.000 0.481 193 c N 3.923 122.313 118.600 -0.349 0.000 2.264 193 c HA 0.548 5.811 4.570 1.155 0.000 0.324 193 c C -0.603 173.202 174.090 -0.474 0.000 1.267 193 c CA -0.321 55.499 56.329 -0.848 0.000 1.618 193 c CB -0.708 41.123 42.510 -1.131 0.000 2.278 193 c HN 0.867 nan 8.230 nan 0.000 0.499 194 Q N 4.770 124.322 119.800 -0.414 0.000 2.348 194 Q HA 0.544 5.577 4.340 1.155 0.000 0.265 194 Q C -1.022 174.835 176.000 -0.238 0.000 0.998 194 Q CA -0.497 55.160 55.803 -0.244 0.000 0.831 194 Q CB 2.180 30.826 28.738 -0.154 0.000 1.251 194 Q HN 0.631 nan 8.270 nan 0.000 0.456 195 V N 2.657 122.448 119.914 -0.205 0.000 2.357 195 V HA 0.332 5.145 4.120 1.155 0.000 0.284 195 V C -0.084 175.928 176.094 -0.136 0.000 1.018 195 V CA -0.506 61.678 62.300 -0.194 0.000 0.841 195 V CB 1.603 33.290 31.823 -0.228 0.000 0.991 195 V HN 0.732 nan 8.190 nan 0.000 0.437 196 T N 4.869 119.356 114.554 -0.111 0.000 2.795 196 T HA 0.458 5.501 4.350 1.155 0.000 0.282 196 T C -0.604 174.074 174.700 -0.037 0.000 0.980 196 T CA -0.214 61.847 62.100 -0.066 0.000 1.012 196 T CB 0.380 69.212 68.868 -0.061 0.000 0.936 196 T HN 0.750 nan 8.240 nan 0.000 0.457 197 H N 2.745 121.740 119.070 -0.126 0.000 2.934 197 H HA 0.146 5.396 4.556 1.156 0.000 0.340 197 H C -0.470 174.819 175.328 -0.065 0.000 1.008 197 H CA -0.350 55.626 56.048 -0.121 0.000 1.317 197 H CB 0.977 30.650 29.762 -0.149 0.000 1.670 197 H HN 0.657 nan 8.280 nan 0.000 0.516 198 E N 3.375 123.306 120.200 -0.449 0.000 2.360 198 E HA -0.201 4.842 4.350 1.155 0.000 0.238 198 E C 0.905 177.434 176.600 -0.119 0.000 1.186 198 E CA 1.182 57.407 56.400 -0.291 0.000 0.719 198 E CB -1.689 27.844 29.700 -0.278 0.000 1.236 198 E HN 1.127 nan 8.360 nan 0.000 0.386 199 G N -0.813 107.930 108.800 -0.096 0.000 2.166 199 G HA2 -0.355 4.298 3.960 1.155 0.000 0.260 199 G HA3 -0.355 4.298 3.960 1.155 0.000 0.260 199 G C 0.205 175.086 174.900 -0.032 0.000 0.986 199 G CA 0.722 45.788 45.100 -0.055 0.000 0.683 199 G HN 0.409 nan 8.290 nan 0.000 0.527 200 S N -0.077 115.612 115.700 -0.018 0.000 2.502 200 S HA 0.693 5.856 4.470 1.155 0.000 0.304 200 S C -0.040 174.556 174.600 -0.008 0.000 1.097 200 S CA -0.285 57.913 58.200 -0.004 0.000 1.045 200 S CB 2.046 65.257 63.200 0.017 0.000 1.019 200 S HN 0.358 nan 8.310 nan 0.000 0.481 201 T N 2.649 117.189 114.554 -0.023 0.000 2.771 201 T HA 0.471 5.513 4.350 1.155 0.000 0.281 201 T C -0.345 174.326 174.700 -0.048 0.000 0.982 201 T CA -0.432 61.642 62.100 -0.043 0.000 0.978 201 T CB 0.940 69.778 68.868 -0.049 0.000 0.930 201 T HN 0.327 nan 8.240 nan 0.000 0.447 202 V N 4.676 124.550 119.914 -0.068 0.000 2.398 202 V HA 0.503 5.316 4.120 1.155 0.000 0.286 202 V C 0.119 176.151 176.094 -0.103 0.000 1.026 202 V CA -0.754 61.502 62.300 -0.074 0.000 0.868 202 V CB 1.256 33.034 31.823 -0.075 0.000 0.982 202 V HN 0.971 nan 8.190 nan 0.000 0.443 203 E N 4.545 124.689 120.200 -0.093 0.000 2.317 203 E HA 0.729 5.772 4.350 1.155 0.000 0.270 203 E C -1.480 175.060 176.600 -0.101 0.000 0.885 203 E CA -1.221 55.111 56.400 -0.114 0.000 0.760 203 E CB 2.647 32.289 29.700 -0.097 0.000 1.227 203 E HN 0.269 nan 8.360 nan 0.000 0.434 204 K N 1.225 121.552 120.400 -0.122 0.000 2.385 204 K HA 0.563 5.576 4.320 1.155 0.000 0.248 204 K C -1.073 175.497 176.600 -0.051 0.000 0.955 204 K CA -0.857 55.376 56.287 -0.091 0.000 0.816 204 K CB 2.325 34.752 32.500 -0.121 0.000 1.250 204 K HN 0.713 nan 8.250 nan 0.000 0.434 205 T N 0.506 115.058 114.554 -0.003 0.000 2.893 205 T HA 0.564 5.607 4.350 1.155 0.000 0.293 205 T C -0.532 174.231 174.700 0.106 0.000 1.027 205 T CA -0.764 61.375 62.100 0.065 0.000 0.988 205 T CB 1.630 70.529 68.868 0.052 0.000 1.043 205 T HN 0.391 nan 8.240 nan 0.000 0.461 206 V N -0.791 119.250 119.914 0.212 0.000 3.102 206 V HA 1.092 5.904 4.120 1.155 0.000 0.312 206 V C -0.772 175.532 176.094 0.350 0.000 1.135 206 V CA -1.307 61.158 62.300 0.276 0.000 1.022 206 V CB 1.502 33.524 31.823 0.333 0.000 1.056 206 V HN 1.222 nan 8.190 nan 0.000 0.436 207 A N 2.059 125.061 122.820 0.303 0.000 2.572 207 A HA 0.993 6.006 4.320 1.155 0.000 0.295 207 A C -3.206 174.395 177.584 0.029 0.000 1.072 207 A CA -1.718 50.364 52.037 0.074 0.000 0.691 207 A CB 1.664 20.676 19.000 0.021 0.000 1.291 207 A HN 0.770 nan 8.150 nan 0.000 0.404 208 P HA 0.436 nan 4.420 nan 0.000 0.268 208 P C -0.679 176.622 177.300 0.001 0.000 1.204 208 P CA 0.431 63.390 63.100 -0.235 0.000 0.768 208 P CB 0.820 32.152 31.700 -0.614 0.000 0.842 209 T N 1.812 116.444 114.554 0.129 0.000 3.295 209 T HA 0.400 5.443 4.350 1.155 0.000 0.331 209 T C -0.502 174.262 174.700 0.108 0.000 1.142 209 T CA -0.763 61.394 62.100 0.095 0.000 1.078 209 T CB 1.502 70.430 68.868 0.100 0.000 1.150 209 T HN 0.526 nan 8.240 nan 0.000 0.465 210 E N 0.792 121.036 120.200 0.073 0.000 2.431 210 E HA 0.836 5.879 4.350 1.155 0.000 0.240 210 E C -0.818 175.811 176.600 0.049 0.000 0.867 210 E CA -0.917 55.524 56.400 0.069 0.000 0.888 210 E CB 0.888 30.628 29.700 0.067 0.000 1.739 210 E HN 0.519 nan 8.360 nan 0.000 0.413 211 C N 0.000 119.325 119.300 0.042 0.000 2.653 211 C HA 0.000 5.153 4.460 1.155 0.000 0.325 211 C CA 0.000 59.038 59.018 0.033 0.000 1.963 211 C CB 0.000 27.759 27.740 0.031 0.000 2.134 211 C HN 0.000 nan 8.230 nan 0.000 0.568