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 3klh_1_D DATA FIRST_RESID 1 DATA SEQUENCE QITLKESGPG IVQPSQPFRL TcTFSGFSLS TSGIGVTWIR QPSGKGLEWL DATA SEQUENCE ATIWWDDDNR YNPSLKSRLT VSKDTSNNQA FLNMMTVETA DTAIYYcAQS DATA SEQUENCE AITSVTDSAM DHWGQGTSVT VSSAKTTPPS VYPLAPGSAA QTNSMVTLGc DATA SEQUENCE LVKGYFPEPV TVTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVPSSTWPS DATA SEQUENCE ETVTcNVAHP ASSTKVDKKI VPADC 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 0.000 175.969 176.000 -0.052 0.000 1.003 1 Q CA 0.000 55.781 55.803 -0.037 0.000 1.022 1 Q CB 0.000 28.733 28.738 -0.008 0.000 1.108 2 I N 3.576 124.058 120.570 -0.146 0.000 2.396 2 I HA 0.301 4.473 4.170 0.003 0.000 0.289 2 I C 0.726 176.793 176.117 -0.083 0.000 1.056 2 I CA 0.518 61.755 61.300 -0.104 0.000 1.365 2 I CB 0.538 38.343 38.000 -0.325 0.000 1.407 2 I HN 0.020 nan 8.210 nan 0.000 0.509 3 T N 5.319 119.891 114.554 0.030 0.000 2.907 3 T HA 0.868 5.220 4.350 0.003 0.000 0.292 3 T C -0.538 174.228 174.700 0.109 0.000 1.043 3 T CA -0.890 61.239 62.100 0.048 0.000 1.003 3 T CB 2.343 71.225 68.868 0.023 0.000 1.084 3 T HN 0.321 nan 8.240 nan 0.000 0.483 4 L N 1.076 122.366 121.223 0.110 0.000 2.493 4 L HA 0.647 4.988 4.340 0.003 0.000 0.265 4 L C -0.640 176.285 176.870 0.092 0.000 0.954 4 L CA -0.799 54.113 54.840 0.120 0.000 0.844 4 L CB 2.504 44.633 42.059 0.116 0.000 1.302 4 L HN 0.700 nan 8.230 nan 0.000 0.405 5 K N 2.166 122.611 120.400 0.075 0.000 2.471 5 K HA 0.552 4.874 4.320 0.003 0.000 0.252 5 K C -1.150 175.505 176.600 0.091 0.000 0.938 5 K CA -0.658 55.673 56.287 0.074 0.000 0.796 5 K CB 1.956 34.487 32.500 0.051 0.000 1.161 5 K HN 0.458 nan 8.250 nan 0.000 0.425 6 E N 0.946 121.218 120.200 0.119 0.000 2.313 6 E HA 0.292 4.644 4.350 0.003 0.000 0.272 6 E C -1.005 175.679 176.600 0.139 0.000 1.038 6 E CA -0.276 56.239 56.400 0.192 0.000 0.863 6 E CB 1.700 31.548 29.700 0.246 0.000 1.060 6 E HN 0.382 nan 8.360 nan 0.000 0.402 7 S N 0.502 116.295 115.700 0.156 0.000 2.513 7 S HA 0.889 5.361 4.470 0.003 0.000 0.299 7 S C -0.237 174.406 174.600 0.072 0.000 1.087 7 S CA -0.629 57.628 58.200 0.095 0.000 1.012 7 S CB 1.891 65.151 63.200 0.100 0.000 1.044 7 S HN 0.621 nan 8.310 nan 0.000 0.485 8 G N 1.058 109.868 108.800 0.016 0.000 2.682 8 G HA2 0.644 4.606 3.960 0.003 0.000 0.303 8 G HA3 0.644 4.606 3.960 0.003 0.000 0.303 8 G C -2.800 172.070 174.900 -0.049 0.000 1.341 8 G CA -0.933 44.142 45.100 -0.041 0.000 0.784 8 G HN 0.506 nan 8.290 nan 0.000 0.497 9 P HA 0.213 nan 4.420 nan 0.000 0.268 9 P C 1.440 178.691 177.300 -0.081 0.000 1.248 9 P CA 1.151 64.213 63.100 -0.063 0.000 0.851 9 P CB 1.018 32.690 31.700 -0.048 0.000 1.238 10 G N 0.835 109.557 108.800 -0.128 0.000 3.246 10 G HA2 -0.324 3.638 3.960 0.003 0.000 0.227 10 G HA3 -0.324 3.638 3.960 0.003 0.000 0.227 10 G C 0.119 174.958 174.900 -0.101 0.000 1.291 10 G CA 0.553 45.585 45.100 -0.113 0.000 0.900 10 G HN 0.490 nan 8.290 nan 0.000 0.538 11 I N 1.150 121.685 120.570 -0.058 0.000 2.410 11 I HA 0.717 4.888 4.170 0.003 0.000 0.286 11 I C -0.467 175.662 176.117 0.020 0.000 1.009 11 I CA -1.620 59.683 61.300 0.004 0.000 1.111 11 I CB 1.887 39.914 38.000 0.047 0.000 1.262 11 I HN 0.239 nan 8.210 nan 0.000 0.443 12 V N 7.300 127.232 119.914 0.028 0.000 2.531 12 V HA 0.437 4.559 4.120 0.003 0.000 0.301 12 V C -0.134 176.002 176.094 0.070 0.000 1.034 12 V CA -0.807 61.520 62.300 0.045 0.000 0.865 12 V CB 1.699 33.549 31.823 0.046 0.000 0.995 12 V HN 0.626 nan 8.190 nan 0.000 0.424 13 Q N 4.193 124.029 119.800 0.060 0.000 2.395 13 Q HA 0.194 4.536 4.340 0.003 0.000 0.271 13 Q C -2.371 173.656 176.000 0.045 0.000 1.026 13 Q CA -1.411 54.418 55.803 0.044 0.000 0.900 13 Q CB 0.313 29.068 28.738 0.029 0.000 1.266 13 Q HN 0.419 nan 8.270 nan 0.000 0.430 14 P HA 0.041 nan 4.420 nan 0.000 0.271 14 P C -0.105 177.208 177.300 0.022 0.000 1.216 14 P CA 0.345 63.463 63.100 0.031 0.000 0.776 14 P CB 0.734 32.443 31.700 0.013 0.000 0.881 15 S N -1.454 114.261 115.700 0.024 0.000 2.769 15 S HA -0.166 4.305 4.470 0.003 0.000 0.264 15 S C 0.559 175.161 174.600 0.004 0.000 1.288 15 S CA 1.029 59.235 58.200 0.009 0.000 1.378 15 S CB -1.244 61.957 63.200 0.001 0.000 1.702 15 S HN 0.598 nan 8.310 nan 0.000 0.656 16 Q N 1.154 120.964 119.800 0.017 0.000 2.199 16 Q HA 0.545 4.887 4.340 0.003 0.000 0.232 16 Q C -2.354 173.653 176.000 0.011 0.000 0.969 16 Q CA -1.508 54.301 55.803 0.012 0.000 0.925 16 Q CB 0.748 29.501 28.738 0.024 0.000 1.198 16 Q HN 0.304 nan 8.270 nan 0.000 0.494 17 P HA 0.493 nan 4.420 nan 0.000 0.289 17 P C -1.335 175.970 177.300 0.009 0.000 1.302 17 P CA -0.531 62.526 63.100 -0.071 0.000 0.923 17 P CB 1.193 32.824 31.700 -0.117 0.000 1.238 18 F N -1.522 118.360 119.950 -0.112 0.000 2.599 18 F HA 0.755 5.284 4.527 0.003 0.000 0.311 18 F C -0.828 174.873 175.800 -0.164 0.000 1.076 18 F CA -1.504 56.414 58.000 -0.136 0.000 0.937 18 F CB 2.022 40.919 39.000 -0.171 0.000 1.282 18 F HN 0.211 nan 8.300 nan 0.000 0.460 19 R N 4.107 124.705 120.500 0.164 0.000 2.468 19 R HA 0.578 4.919 4.340 0.003 0.000 0.302 19 R C -1.888 174.472 176.300 0.100 0.000 1.041 19 R CA -0.555 55.575 56.100 0.050 0.000 0.899 19 R CB 0.995 31.288 30.300 -0.012 0.000 1.167 19 R HN 0.940 nan 8.270 nan 0.000 0.483 20 L N 3.304 124.542 121.223 0.026 0.000 2.371 20 L HA 0.408 4.750 4.340 0.003 0.000 0.272 20 L C -0.021 176.944 176.870 0.159 0.000 1.124 20 L CA -0.325 54.502 54.840 -0.022 0.000 0.816 20 L CB 1.759 43.604 42.059 -0.357 0.000 1.129 20 L HN 0.586 nan 8.230 nan 0.000 0.448 21 T N 1.362 116.087 114.554 0.285 0.000 2.812 21 T HA 0.193 4.544 4.350 0.003 0.000 0.282 21 T C -0.760 174.129 174.700 0.315 0.000 0.990 21 T CA -0.350 61.943 62.100 0.321 0.000 0.960 21 T CB 1.348 70.388 68.868 0.288 0.000 0.948 21 T HN 0.621 nan 8.240 nan 0.000 0.438 22 c N 4.751 123.504 118.600 0.255 0.000 2.225 22 c HA 0.565 5.137 4.570 0.003 0.000 0.323 22 c C 0.513 174.618 174.090 0.026 0.000 1.164 22 c CA -0.254 56.146 56.329 0.117 0.000 1.565 22 c CB -1.595 40.852 42.510 -0.104 0.000 2.124 22 c HN 0.908 nan 8.230 nan 0.000 0.461 23 T N 7.214 121.770 114.554 0.004 0.000 2.744 23 T HA 0.566 4.918 4.350 0.003 0.000 0.291 23 T C -0.452 174.210 174.700 -0.064 0.000 0.957 23 T CA 0.040 62.069 62.100 -0.118 0.000 1.002 23 T CB 0.231 69.044 68.868 -0.092 0.000 0.919 23 T HN 0.623 nan 8.240 nan 0.000 0.468 24 F N 0.680 120.520 119.950 -0.183 0.000 2.631 24 F HA 0.909 5.437 4.527 0.003 0.000 0.328 24 F C -0.150 175.441 175.800 -0.348 0.000 1.067 24 F CA -1.339 56.502 58.000 -0.265 0.000 0.969 24 F CB 1.413 40.181 39.000 -0.386 0.000 1.332 24 F HN 0.496 nan 8.300 nan 0.000 0.490 25 S N -0.819 114.840 115.700 -0.069 0.000 2.550 25 S HA 0.706 5.178 4.470 0.003 0.000 0.270 25 S C -0.127 174.421 174.600 -0.086 0.000 1.145 25 S CA -0.307 57.816 58.200 -0.127 0.000 0.852 25 S CB 1.149 64.293 63.200 -0.094 0.000 1.119 25 S HN 2.427 nan 8.310 nan 0.000 0.465 26 G N 0.522 109.291 108.800 -0.051 0.000 2.259 26 G HA2 -0.049 3.913 3.960 0.003 0.000 0.217 26 G HA3 -0.049 3.913 3.960 0.003 0.000 0.217 26 G C -0.203 174.798 174.900 0.170 0.000 1.001 26 G CA 0.259 45.392 45.100 0.055 0.000 0.627 26 G HN 1.895 nan 8.290 nan 0.000 0.501 27 F N -0.236 119.774 119.950 0.100 0.000 2.692 27 F HA 0.899 5.427 4.527 0.003 0.000 0.320 27 F C -0.292 175.604 175.800 0.160 0.000 1.123 27 F CA -0.942 57.094 58.000 0.059 0.000 0.961 27 F CB 1.397 40.374 39.000 -0.039 0.000 1.383 27 F HN 0.288 nan 8.300 nan 0.000 0.483 28 S N 0.533 116.450 115.700 0.362 0.000 2.532 28 S HA 0.512 4.983 4.470 0.003 0.000 0.301 28 S C -0.311 174.516 174.600 0.377 0.000 1.083 28 S CA -0.740 57.642 58.200 0.304 0.000 1.025 28 S CB 1.545 64.858 63.200 0.189 0.000 1.056 28 S HN 0.890 nan 8.310 nan 0.000 0.494 29 L N 3.689 125.140 121.223 0.380 0.000 2.672 29 L HA 0.250 4.592 4.340 0.003 0.000 0.236 29 L C 0.806 177.870 176.870 0.322 0.000 1.186 29 L CA 0.197 55.235 54.840 0.330 0.000 0.977 29 L CB -0.165 42.107 42.059 0.356 0.000 1.203 29 L HN 0.665 nan 8.230 nan 0.000 0.448 30 S N -2.298 113.561 115.700 0.266 0.000 2.520 30 S HA 0.054 4.525 4.470 0.003 0.000 0.219 30 S C 0.828 175.519 174.600 0.153 0.000 1.028 30 S CA 0.060 58.408 58.200 0.246 0.000 0.921 30 S CB 0.334 63.644 63.200 0.183 0.000 0.844 30 S HN 0.564 nan 8.310 nan 0.000 0.495 31 T N 0.542 115.139 114.554 0.072 0.000 2.930 31 T HA 0.269 4.621 4.350 0.003 0.000 0.306 31 T C 1.202 175.693 174.700 -0.349 0.000 1.045 31 T CA 0.012 62.067 62.100 -0.074 0.000 1.134 31 T CB 1.135 69.980 68.868 -0.040 0.000 0.961 31 T HN -0.023 nan 8.240 nan 0.000 0.545 32 S N 2.625 118.039 115.700 -0.476 0.000 2.390 32 S HA -0.144 4.327 4.470 0.003 0.000 0.234 32 S C 2.159 175.882 174.600 -1.463 0.000 1.063 32 S CA 2.050 59.689 58.200 -0.936 0.000 1.108 32 S CB -1.135 61.769 63.200 -0.494 0.000 0.975 32 S HN 1.021 nan 8.310 nan 0.000 0.442 33 G N -0.574 107.774 108.800 -0.753 0.000 2.777 33 G HA2 0.234 4.196 3.960 0.003 0.000 0.211 33 G HA3 0.234 4.196 3.960 0.003 0.000 0.211 33 G C 0.429 175.214 174.900 -0.191 0.000 1.149 33 G CA -0.209 44.554 45.100 -0.562 0.000 0.785 33 G HN 0.384 nan 8.290 nan 0.000 0.536 34 I N 0.759 121.247 120.570 -0.135 0.000 3.004 34 I HA 0.541 4.713 4.170 0.003 0.000 0.287 34 I C 0.893 177.217 176.117 0.345 0.000 1.144 34 I CA 0.606 61.922 61.300 0.027 0.000 1.353 34 I CB 1.433 39.386 38.000 -0.078 0.000 1.417 34 I HN 0.096 nan 8.210 nan 0.000 0.602 35 G N 2.549 111.355 108.800 0.010 0.000 2.576 35 G HA2 0.596 4.558 3.960 0.003 0.000 0.290 35 G HA3 0.596 4.558 3.960 0.003 0.000 0.290 35 G C -2.143 172.499 174.900 -0.431 0.000 1.442 35 G CA -0.493 44.490 45.100 -0.194 0.000 0.792 35 G HN 0.381 nan 8.290 nan 0.000 0.491 36 V N 0.570 120.206 119.914 -0.463 0.000 2.531 36 V HA 0.656 4.778 4.120 0.003 0.000 0.301 36 V C -0.077 175.691 176.094 -0.544 0.000 1.034 36 V CA -0.538 61.472 62.300 -0.483 0.000 0.865 36 V CB 1.792 33.386 31.823 -0.382 0.000 0.995 36 V HN 0.867 nan 8.190 nan 0.000 0.424 37 T N 3.624 117.834 114.554 -0.573 0.000 2.895 37 T HA 0.509 4.861 4.350 0.003 0.000 0.283 37 T C -0.953 173.418 174.700 -0.549 0.000 1.014 37 T CA -0.244 61.587 62.100 -0.448 0.000 1.037 37 T CB 1.115 69.805 68.868 -0.296 0.000 1.006 37 T HN 0.575 nan 8.240 nan 0.000 0.468 38 W N 2.621 123.767 121.300 -0.256 0.000 2.475 38 W HA 0.615 5.277 4.660 0.003 0.000 0.317 38 W C -0.623 175.784 176.519 -0.188 0.000 1.046 38 W CA -0.783 56.455 57.345 -0.177 0.000 1.215 38 W CB 0.965 30.350 29.460 -0.125 0.000 1.335 38 W HN 0.260 nan 8.180 nan 0.000 0.471 39 I N 3.306 123.982 120.570 0.176 0.000 2.646 39 I HA 0.510 4.681 4.170 0.003 0.000 0.299 39 I C -0.068 176.200 176.117 0.252 0.000 1.036 39 I CA -1.441 59.968 61.300 0.182 0.000 1.074 39 I CB 1.868 39.986 38.000 0.197 0.000 1.258 39 I HN 0.453 nan 8.210 nan 0.000 0.430 40 R N 2.878 123.445 120.500 0.111 0.000 2.873 40 R HA 0.608 4.950 4.340 0.003 0.000 0.264 40 R C -1.062 175.257 176.300 0.031 0.000 1.026 40 R CA -0.566 55.443 56.100 -0.152 0.000 1.002 40 R CB 1.942 32.063 30.300 -0.297 0.000 1.174 40 R HN 0.723 nan 8.270 nan 0.000 0.488 41 Q N 3.068 122.848 119.800 -0.033 0.000 3.025 41 Q HA 0.322 4.664 4.340 0.003 0.000 0.216 41 Q C -2.643 173.370 176.000 0.022 0.000 0.828 41 Q CA -1.787 54.068 55.803 0.086 0.000 0.806 41 Q CB 1.860 30.761 28.738 0.273 0.000 1.423 41 Q HN 0.370 nan 8.270 nan 0.000 0.455 42 P HA -0.020 nan 4.420 nan 0.000 0.266 42 P C -0.731 176.594 177.300 0.042 0.000 1.193 42 P CA 0.279 63.392 63.100 0.022 0.000 0.770 42 P CB 0.750 32.471 31.700 0.035 0.000 0.836 43 S N 2.346 118.074 115.700 0.046 0.000 2.589 43 S HA 0.308 4.780 4.470 0.003 0.000 0.306 43 S C 1.505 176.137 174.600 0.053 0.000 1.221 43 S CA 0.938 59.169 58.200 0.051 0.000 1.159 43 S CB -0.960 62.273 63.200 0.054 0.000 0.990 43 S HN 0.894 nan 8.310 nan 0.000 0.514 44 G N 3.811 112.641 108.800 0.050 0.000 2.349 44 G HA2 -0.202 3.760 3.960 0.003 0.000 0.213 44 G HA3 -0.202 3.760 3.960 0.003 0.000 0.213 44 G C 0.213 175.139 174.900 0.042 0.000 1.044 44 G CA -0.271 44.857 45.100 0.046 0.000 0.633 44 G HN 0.569 nan 8.290 nan 0.000 0.506 45 K N 0.698 121.125 120.400 0.045 0.000 2.440 45 K HA 0.556 4.878 4.320 0.003 0.000 0.252 45 K C 1.130 177.757 176.600 0.045 0.000 1.044 45 K CA -0.122 56.191 56.287 0.044 0.000 0.962 45 K CB 0.379 32.907 32.500 0.046 0.000 1.269 45 K HN 0.346 nan 8.250 nan 0.000 0.505 46 G N -0.037 108.790 108.800 0.045 0.000 2.568 46 G HA2 0.414 4.376 3.960 0.003 0.000 0.293 46 G HA3 0.414 4.376 3.960 0.003 0.000 0.293 46 G C -0.533 174.407 174.900 0.067 0.000 1.347 46 G CA -0.922 44.204 45.100 0.045 0.000 1.039 46 G HN 0.320 nan 8.290 nan 0.000 0.523 47 L N 0.158 121.423 121.223 0.071 0.000 2.416 47 L HA 0.341 4.683 4.340 0.003 0.000 0.272 47 L C 0.399 177.354 176.870 0.141 0.000 1.161 47 L CA 0.065 54.976 54.840 0.119 0.000 0.845 47 L CB 0.898 43.034 42.059 0.128 0.000 1.119 47 L HN 0.561 nan 8.230 nan 0.000 0.464 48 E N 2.253 122.548 120.200 0.160 0.000 2.248 48 E HA 0.203 4.555 4.350 0.003 0.000 0.267 48 E C -1.686 175.049 176.600 0.226 0.000 0.877 48 E CA -0.838 55.665 56.400 0.172 0.000 0.759 48 E CB 1.620 31.385 29.700 0.109 0.000 1.182 48 E HN 0.468 nan 8.360 nan 0.000 0.418 49 W N 6.320 127.672 121.300 0.087 0.000 2.351 49 W HA 0.315 4.977 4.660 0.003 0.000 0.311 49 W C -0.621 175.957 176.519 0.097 0.000 1.168 49 W CA -0.355 57.039 57.345 0.081 0.000 1.200 49 W CB 0.660 30.156 29.460 0.061 0.000 1.221 49 W HN 0.660 nan 8.180 nan 0.000 0.519 50 L N 4.398 125.177 121.223 -0.740 0.000 2.379 50 L HA 0.573 4.915 4.340 0.003 0.000 0.190 50 L C 0.865 176.992 176.870 -1.237 0.000 1.111 50 L CA 0.424 54.871 54.840 -0.655 0.000 0.820 50 L CB -0.624 41.303 42.059 -0.220 0.000 1.046 50 L HN 0.516 nan 8.230 nan 0.000 0.485 51 A N -1.169 120.879 122.820 -1.287 0.000 2.597 51 A HA 0.665 4.987 4.320 0.003 0.000 0.292 51 A C -1.174 176.156 177.584 -0.424 0.000 1.057 51 A CA -0.364 51.057 52.037 -1.027 0.000 0.674 51 A CB 1.322 19.893 19.000 -0.715 0.000 1.278 51 A HN -0.048 nan 8.150 nan 0.000 0.416 52 T N 1.439 115.923 114.554 -0.117 0.000 2.879 52 T HA 0.565 4.917 4.350 0.003 0.000 0.290 52 T C -0.697 173.787 174.700 -0.361 0.000 0.993 52 T CA -0.087 61.890 62.100 -0.206 0.000 0.975 52 T CB 1.084 69.868 68.868 -0.140 0.000 0.981 52 T HN 0.792 nan 8.240 nan 0.000 0.439 53 I N 3.051 123.390 120.570 -0.385 0.000 2.377 53 I HA 0.656 4.827 4.170 0.003 0.000 0.293 53 I C -1.302 174.647 176.117 -0.281 0.000 0.987 53 I CA -0.751 60.422 61.300 -0.212 0.000 1.185 53 I CB 0.949 38.924 38.000 -0.041 0.000 1.341 53 I HN 0.641 nan 8.210 nan 0.000 0.455 54 W N 5.891 127.172 121.300 -0.032 0.000 2.703 54 W HA 0.372 5.033 4.660 0.003 0.000 0.359 54 W C 0.581 177.073 176.519 -0.045 0.000 1.168 54 W CA -0.462 56.869 57.345 -0.023 0.000 1.177 54 W CB 0.207 29.523 29.460 -0.240 0.000 1.434 54 W HN 0.688 nan 8.180 nan 0.000 0.618 55 W N 0.964 122.444 121.300 0.300 0.000 2.342 55 W HA -0.222 4.440 4.660 0.002 0.000 0.297 55 W C 1.299 177.915 176.519 0.161 0.000 1.213 55 W CA 1.854 59.312 57.345 0.189 0.000 1.251 55 W CB -0.720 28.834 29.460 0.156 0.000 1.136 55 W HN 0.284 nan 8.180 nan 0.000 0.526 56 D N -0.122 119.610 120.400 -1.114 0.000 2.325 56 D HA -0.073 4.569 4.640 0.003 0.000 0.234 56 D C 0.363 176.479 176.300 -0.307 0.000 1.122 56 D CA 0.805 54.393 54.000 -0.687 0.000 0.850 56 D CB -1.050 39.208 40.800 -0.904 0.000 0.921 56 D HN 0.219 nan 8.370 nan 0.000 0.513 57 D N -0.006 120.300 120.400 -0.156 0.000 3.059 57 D HA -0.217 4.425 4.640 0.003 0.000 0.213 57 D C -0.360 175.937 176.300 -0.005 0.000 1.144 57 D CA 1.213 55.199 54.000 -0.022 0.000 0.975 57 D CB -1.416 39.387 40.800 0.005 0.000 1.125 57 D HN 0.447 nan 8.370 nan 0.000 0.412 58 D N 1.179 121.531 120.400 -0.080 0.000 2.608 58 D HA 0.095 4.737 4.640 0.003 0.000 0.224 58 D C -0.027 176.370 176.300 0.161 0.000 1.123 58 D CA -0.086 53.893 54.000 -0.036 0.000 1.030 58 D CB -0.782 39.893 40.800 -0.209 0.000 1.093 58 D HN 0.304 nan 8.370 nan 0.000 0.497 59 N N 1.645 120.467 118.700 0.202 0.000 2.444 59 N HA 0.288 5.030 4.740 0.003 0.000 0.255 59 N C -0.150 175.510 175.510 0.250 0.000 1.255 59 N CA -0.406 52.779 53.050 0.225 0.000 0.933 59 N CB 0.762 39.325 38.487 0.125 0.000 1.143 59 N HN 0.052 nan 8.380 nan 0.000 0.453 60 R N 1.441 122.058 120.500 0.195 0.000 2.575 60 R HA 0.374 4.715 4.340 0.003 0.000 0.293 60 R C -1.435 174.989 176.300 0.207 0.000 0.983 60 R CA -0.734 55.563 56.100 0.327 0.000 0.887 60 R CB 0.550 31.120 30.300 0.449 0.000 1.184 60 R HN 0.571 nan 8.270 nan 0.000 0.445 61 Y N 0.225 120.712 120.300 0.310 0.000 2.528 61 Y HA 0.343 4.894 4.550 0.003 0.000 0.335 61 Y C 1.017 177.057 175.900 0.234 0.000 1.093 61 Y CA -0.920 57.255 58.100 0.126 0.000 1.134 61 Y CB 1.210 39.697 38.460 0.046 0.000 1.253 61 Y HN 0.402 nan 8.280 nan 0.000 0.478 62 N N 2.674 121.465 118.700 0.152 0.000 2.442 62 N HA 0.089 4.831 4.740 0.003 0.000 0.265 62 N C -2.142 173.512 175.510 0.239 0.000 1.138 62 N CA -1.457 51.764 53.050 0.285 0.000 0.956 62 N CB 1.357 39.900 38.487 0.093 0.000 1.067 62 N HN 0.319 nan 8.380 nan 0.000 0.474 63 P HA -0.071 nan 4.420 nan 0.000 0.218 63 P C 0.832 178.198 177.300 0.109 0.000 1.146 63 P CA 1.180 64.375 63.100 0.158 0.000 0.813 63 P CB 0.321 32.109 31.700 0.146 0.000 0.778 64 S N -1.198 114.570 115.700 0.112 0.000 2.436 64 S HA 0.055 4.526 4.470 0.003 0.000 0.228 64 S C 1.384 176.021 174.600 0.062 0.000 1.014 64 S CA 0.866 59.114 58.200 0.081 0.000 0.950 64 S CB -0.410 62.841 63.200 0.086 0.000 0.784 64 S HN 0.169 nan 8.310 nan 0.000 0.504 65 L N 0.346 121.609 121.223 0.067 0.000 3.016 65 L HA 0.342 4.683 4.340 0.003 0.000 0.267 65 L C 1.692 178.574 176.870 0.019 0.000 1.182 65 L CA -0.069 54.794 54.840 0.039 0.000 0.997 65 L CB 0.021 42.105 42.059 0.043 0.000 1.354 65 L HN 0.087 nan 8.230 nan 0.000 0.569 66 K N 0.798 121.216 120.400 0.030 0.000 2.160 66 K HA -0.231 4.091 4.320 0.003 0.000 0.206 66 K C 2.152 178.669 176.600 -0.138 0.000 1.047 66 K CA 1.753 58.008 56.287 -0.052 0.000 0.930 66 K CB 0.053 32.537 32.500 -0.026 0.000 0.720 66 K HN 0.208 nan 8.250 nan 0.000 0.450 67 S N -0.101 115.552 115.700 -0.078 0.000 2.515 67 S HA -0.010 4.462 4.470 0.003 0.000 0.231 67 S C 1.290 175.834 174.600 -0.094 0.000 0.987 67 S CA 0.582 58.731 58.200 -0.085 0.000 0.936 67 S CB 0.020 63.191 63.200 -0.049 0.000 0.766 67 S HN 0.369 nan 8.310 nan 0.000 0.528 68 R N -0.353 120.093 120.500 -0.090 0.000 2.509 68 R HA 0.408 4.750 4.340 0.003 0.000 0.297 68 R C -0.454 175.767 176.300 -0.133 0.000 0.951 68 R CA -0.124 55.912 56.100 -0.106 0.000 1.103 68 R CB 0.558 30.807 30.300 -0.085 0.000 1.283 68 R HN 0.317 nan 8.270 nan 0.000 0.534 69 L N 0.764 121.922 121.223 -0.107 0.000 2.334 69 L HA 0.556 4.898 4.340 0.003 0.000 0.272 69 L C -0.408 176.438 176.870 -0.040 0.000 1.020 69 L CA -0.497 54.317 54.840 -0.043 0.000 0.812 69 L CB 2.267 44.413 42.059 0.145 0.000 1.264 69 L HN -0.075 nan 8.230 nan 0.000 0.439 70 T N 0.977 115.587 114.554 0.095 0.000 3.705 70 T HA 0.286 4.638 4.350 0.003 0.000 0.342 70 T C -0.796 174.019 174.700 0.193 0.000 1.043 70 T CA -0.442 61.745 62.100 0.144 0.000 1.071 70 T CB 1.687 70.546 68.868 -0.014 0.000 1.124 70 T HN 0.131 nan 8.240 nan 0.000 0.467 71 V N 3.190 123.299 119.914 0.324 0.000 2.398 71 V HA 0.686 4.808 4.120 0.003 0.000 0.286 71 V C 0.179 176.407 176.094 0.224 0.000 1.026 71 V CA -0.349 62.065 62.300 0.189 0.000 0.868 71 V CB 1.642 33.504 31.823 0.064 0.000 0.982 71 V HN 1.008 nan 8.190 nan 0.000 0.443 72 S N 3.925 119.795 115.700 0.284 0.000 2.798 72 S HA 0.876 5.348 4.470 0.003 0.000 0.312 72 S C -0.563 174.280 174.600 0.406 0.000 1.122 72 S CA -1.030 57.368 58.200 0.331 0.000 0.949 72 S CB 2.002 65.406 63.200 0.341 0.000 1.235 72 S HN 0.887 nan 8.310 nan 0.000 0.552 73 K N 0.038 120.696 120.400 0.429 0.000 2.589 73 K HA 0.458 4.780 4.320 0.003 0.000 0.265 73 K C -2.559 174.247 176.600 0.343 0.000 0.935 73 K CA -0.602 55.869 56.287 0.307 0.000 0.850 73 K CB 1.453 34.076 32.500 0.206 0.000 1.372 73 K HN 0.417 nan 8.250 nan 0.000 0.420 74 D N 2.597 123.167 120.400 0.283 0.000 2.483 74 D HA 0.129 4.771 4.640 0.003 0.000 0.281 74 D C 0.681 177.049 176.300 0.114 0.000 1.174 74 D CA -0.363 53.782 54.000 0.241 0.000 0.938 74 D CB 1.046 42.038 40.800 0.320 0.000 1.002 74 D HN 0.623 nan 8.370 nan 0.000 0.501 75 T N -1.111 113.527 114.554 0.139 0.000 2.760 75 T HA -0.231 4.121 4.350 0.003 0.000 0.269 75 T C 1.832 176.575 174.700 0.071 0.000 1.047 75 T CA 1.447 63.629 62.100 0.137 0.000 1.139 75 T CB -0.184 68.778 68.868 0.157 0.000 0.855 75 T HN 0.172 nan 8.240 nan 0.000 0.471 76 S N 2.697 118.429 115.700 0.054 0.000 2.344 76 S HA -0.070 4.402 4.470 0.003 0.000 0.217 76 S C 1.794 176.374 174.600 -0.033 0.000 1.033 76 S CA 1.232 59.444 58.200 0.021 0.000 1.017 76 S CB -0.395 62.823 63.200 0.030 0.000 0.941 76 S HN 0.571 nan 8.310 nan 0.000 0.430 77 N N 1.648 120.316 118.700 -0.053 0.000 2.314 77 N HA 0.144 4.886 4.740 0.003 0.000 0.200 77 N C -0.716 174.613 175.510 -0.303 0.000 1.135 77 N CA 0.053 53.027 53.050 -0.126 0.000 0.835 77 N CB -0.347 38.099 38.487 -0.068 0.000 0.989 77 N HN 0.195 nan 8.380 nan 0.000 0.478 78 N N 1.394 119.865 118.700 -0.382 0.000 2.699 78 N HA -0.174 4.568 4.740 0.003 0.000 0.257 78 N C -1.158 173.624 175.510 -1.214 0.000 1.077 78 N CA 0.691 53.129 53.050 -1.020 0.000 0.702 78 N CB -1.261 36.516 38.487 -1.184 0.000 0.886 78 N HN 0.484 nan 8.380 nan 0.000 0.549 79 Q N -0.748 118.725 119.800 -0.546 0.000 2.359 79 Q HA 0.810 5.152 4.340 0.003 0.000 0.274 79 Q C -0.864 174.867 176.000 -0.448 0.000 1.074 79 Q CA -0.824 54.697 55.803 -0.469 0.000 0.810 79 Q CB 2.364 30.858 28.738 -0.406 0.000 1.342 79 Q HN 0.342 nan 8.270 nan 0.000 0.427 80 A N 2.154 124.732 122.820 -0.402 0.000 2.350 80 A HA 0.893 5.215 4.320 0.003 0.000 0.324 80 A C -1.356 175.999 177.584 -0.382 0.000 1.118 80 A CA -0.403 51.480 52.037 -0.257 0.000 0.783 80 A CB 0.711 19.738 19.000 0.044 0.000 1.236 80 A HN 0.590 nan 8.150 nan 0.000 0.457 81 F N 0.410 120.586 119.950 0.378 0.000 2.579 81 F HA 0.738 5.266 4.527 0.003 0.000 0.324 81 F C -0.393 175.430 175.800 0.039 0.000 1.058 81 F CA -0.978 57.156 58.000 0.224 0.000 0.944 81 F CB 2.242 41.297 39.000 0.091 0.000 1.245 81 F HN 0.426 nan 8.300 nan 0.000 0.477 82 L N 2.696 123.835 121.223 -0.141 0.000 2.482 82 L HA 0.562 4.904 4.340 0.003 0.000 0.269 82 L C -1.733 174.913 176.870 -0.373 0.000 0.967 82 L CA -0.448 54.084 54.840 -0.514 0.000 0.851 82 L CB 1.270 42.457 42.059 -1.452 0.000 1.242 82 L HN 0.527 nan 8.230 nan 0.000 0.404 83 N N 5.170 123.697 118.700 -0.288 0.000 2.361 83 N HA 0.764 5.506 4.740 0.003 0.000 0.302 83 N C -1.149 174.075 175.510 -0.477 0.000 1.074 83 N CA -0.319 52.517 53.050 -0.355 0.000 0.850 83 N CB 2.134 40.495 38.487 -0.210 0.000 1.228 83 N HN 0.699 nan 8.380 nan 0.000 0.491 84 M N 2.320 121.466 119.600 -0.756 0.000 2.263 84 M HA 0.485 4.966 4.480 0.003 0.000 0.295 84 M C -1.670 174.330 176.300 -0.499 0.000 1.028 84 M CA -0.697 54.192 55.300 -0.685 0.000 0.921 84 M CB 1.111 33.078 32.600 -1.055 0.000 1.601 84 M HN 0.286 nan 8.290 nan 0.000 0.440 85 M N 2.493 121.926 119.600 -0.278 0.000 2.478 85 M HA 0.419 4.900 4.480 0.003 0.000 0.327 85 M C 0.251 176.483 176.300 -0.112 0.000 1.187 85 M CA -0.288 54.907 55.300 -0.175 0.000 1.022 85 M CB 0.380 32.903 32.600 -0.128 0.000 1.629 85 M HN 0.860 nan 8.290 nan 0.000 0.461 86 T N -0.144 114.367 114.554 -0.071 0.000 3.287 86 T HA -0.026 4.325 4.350 0.003 0.000 0.428 86 T C 0.182 174.878 174.700 -0.007 0.000 0.770 86 T CA 0.403 62.484 62.100 -0.031 0.000 2.165 86 T CB -2.602 66.250 68.868 -0.026 0.000 1.677 86 T HN 0.816 nan 8.240 nan 0.000 0.633 87 V N -1.057 118.870 119.914 0.022 0.000 2.775 87 V HA 0.669 4.791 4.120 0.003 0.000 0.299 87 V C 0.459 176.600 176.094 0.078 0.000 1.062 87 V CA -0.752 61.599 62.300 0.084 0.000 1.063 87 V CB 1.292 33.237 31.823 0.204 0.000 0.994 87 V HN 0.754 nan 8.190 nan 0.000 0.483 88 E N 1.909 122.162 120.200 0.089 0.000 2.316 88 E HA 0.413 4.765 4.350 0.003 0.000 0.258 88 E C 0.744 177.393 176.600 0.083 0.000 0.952 88 E CA -0.176 56.265 56.400 0.068 0.000 0.818 88 E CB 1.461 31.193 29.700 0.054 0.000 1.260 88 E HN 0.754 nan 8.360 nan 0.000 0.416 89 T N -2.319 112.272 114.554 0.061 0.000 2.897 89 T HA -0.153 4.199 4.350 0.003 0.000 0.271 89 T C 1.729 176.476 174.700 0.078 0.000 1.084 89 T CA 1.046 63.184 62.100 0.064 0.000 1.123 89 T CB -0.365 68.526 68.868 0.039 0.000 0.865 89 T HN 0.515 nan 8.240 nan 0.000 0.496 90 A N 1.661 124.528 122.820 0.077 0.000 2.168 90 A HA 0.035 4.357 4.320 0.003 0.000 0.215 90 A C 1.718 179.369 177.584 0.113 0.000 1.152 90 A CA 0.964 53.050 52.037 0.082 0.000 0.716 90 A CB -0.275 18.767 19.000 0.070 0.000 0.794 90 A HN 0.496 nan 8.150 nan 0.000 0.465 91 D N -0.173 120.318 120.400 0.151 0.000 2.342 91 D HA 0.056 4.697 4.640 0.003 0.000 0.221 91 D C -0.212 176.240 176.300 0.254 0.000 1.101 91 D CA 0.364 54.508 54.000 0.241 0.000 0.837 91 D CB 0.035 41.026 40.800 0.318 0.000 0.938 91 D HN 0.132 nan 8.370 nan 0.000 0.508 92 T N 1.533 116.184 114.554 0.162 0.000 2.738 92 T HA 0.507 4.859 4.350 0.003 0.000 0.293 92 T C 0.227 175.001 174.700 0.124 0.000 0.913 92 T CA -0.079 62.104 62.100 0.137 0.000 1.103 92 T CB 0.799 69.735 68.868 0.115 0.000 0.880 92 T HN 0.148 nan 8.240 nan 0.000 0.526 93 A N 3.789 126.699 122.820 0.150 0.000 2.493 93 A HA 0.758 5.079 4.320 0.003 0.000 0.300 93 A C -1.759 175.832 177.584 0.013 0.000 1.152 93 A CA -0.835 51.212 52.037 0.017 0.000 0.643 93 A CB 0.712 19.622 19.000 -0.151 0.000 1.316 93 A HN 0.586 nan 8.150 nan 0.000 0.469 94 I N 0.661 121.167 120.570 -0.106 0.000 2.336 94 I HA 0.479 4.651 4.170 0.003 0.000 0.292 94 I C -1.378 174.570 176.117 -0.282 0.000 0.991 94 I CA 0.036 61.254 61.300 -0.137 0.000 1.227 94 I CB 1.144 39.022 38.000 -0.204 0.000 1.366 94 I HN 0.450 nan 8.210 nan 0.000 0.466 95 Y N 6.203 126.400 120.300 -0.172 0.000 2.331 95 Y HA 0.515 5.067 4.550 0.003 0.000 0.338 95 Y C -0.622 175.274 175.900 -0.007 0.000 0.976 95 Y CA -0.598 57.514 58.100 0.019 0.000 1.137 95 Y CB 0.674 39.190 38.460 0.093 0.000 1.172 95 Y HN 0.364 nan 8.280 nan 0.000 0.478 96 Y N 1.547 122.044 120.300 0.328 0.000 2.496 96 Y HA 0.620 5.172 4.550 0.003 0.000 0.331 96 Y C 0.099 176.034 175.900 0.059 0.000 1.140 96 Y CA -1.468 56.774 58.100 0.237 0.000 1.166 96 Y CB 1.470 40.109 38.460 0.299 0.000 1.249 96 Y HN 0.660 nan 8.280 nan 0.000 0.479 97 c N 0.526 119.095 118.600 -0.052 0.000 2.431 97 c HA 0.999 5.571 4.570 0.003 0.000 0.321 97 c C -0.490 173.314 174.090 -0.476 0.000 1.202 97 c CA -0.784 55.172 56.329 -0.623 0.000 1.398 97 c CB -0.013 41.763 42.510 -1.224 0.000 2.047 97 c HN 1.044 nan 8.230 nan 0.000 0.465 98 A N 3.435 125.855 122.820 -0.667 0.000 2.413 98 A HA 0.744 5.066 4.320 0.003 0.000 0.307 98 A C -0.600 176.658 177.584 -0.543 0.000 1.087 98 A CA -0.386 51.258 52.037 -0.654 0.000 0.750 98 A CB 1.327 19.512 19.000 -1.357 0.000 1.296 98 A HN 1.009 nan 8.150 nan 0.000 0.423 99 Q N 1.709 121.269 119.800 -0.399 0.000 2.369 99 Q HA 0.267 4.609 4.340 0.003 0.000 0.247 99 Q C -0.247 175.476 176.000 -0.461 0.000 1.083 99 Q CA 0.070 55.565 55.803 -0.513 0.000 0.905 99 Q CB 0.351 28.674 28.738 -0.691 0.000 1.305 99 Q HN 0.701 nan 8.270 nan 0.000 0.465 100 S N 2.616 118.040 115.700 -0.460 0.000 2.565 100 S HA 0.688 5.160 4.470 0.003 0.000 0.276 100 S C -0.946 173.509 174.600 -0.241 0.000 1.326 100 S CA -0.011 57.986 58.200 -0.339 0.000 1.045 100 S CB 0.854 63.799 63.200 -0.425 0.000 0.918 100 S HN 0.703 nan 8.310 nan 0.000 0.505 101 A N 4.402 127.169 122.820 -0.089 0.000 2.517 101 A HA 0.607 4.929 4.320 0.003 0.000 0.297 101 A C -1.085 176.535 177.584 0.059 0.000 1.050 101 A CA -0.668 51.360 52.037 -0.015 0.000 0.694 101 A CB 0.911 19.828 19.000 -0.139 0.000 1.277 101 A HN 0.783 nan 8.150 nan 0.000 0.400 102 I N 3.097 123.721 120.570 0.090 0.000 2.287 102 I HA 0.180 4.352 4.170 0.003 0.000 0.290 102 I C 1.177 177.268 176.117 -0.042 0.000 1.069 102 I CA -0.241 61.078 61.300 0.033 0.000 1.237 102 I CB 1.347 39.358 38.000 0.019 0.000 1.418 102 I HN 0.837 nan 8.210 nan 0.000 0.481 103 T N 2.726 117.257 114.554 -0.039 0.000 2.698 103 T HA -0.067 4.285 4.350 0.003 0.000 0.260 103 T C 0.995 175.664 174.700 -0.050 0.000 1.044 103 T CA 0.986 63.056 62.100 -0.050 0.000 1.149 103 T CB 0.122 68.965 68.868 -0.041 0.000 0.864 103 T HN 0.568 nan 8.240 nan 0.000 0.419 104 S N -1.173 114.503 115.700 -0.040 0.000 3.132 104 S HA 0.374 4.845 4.470 0.003 0.000 0.322 104 S C 1.072 175.651 174.600 -0.035 0.000 1.124 104 S CA -0.446 57.731 58.200 -0.038 0.000 0.906 104 S CB 0.883 64.064 63.200 -0.031 0.000 1.349 104 S HN -0.021 nan 8.310 nan 0.000 0.686 105 V N 1.871 121.766 119.914 -0.031 0.000 3.305 105 V HA 0.057 4.179 4.120 0.003 0.000 0.269 105 V C 1.733 177.811 176.094 -0.027 0.000 1.157 105 V CA 1.897 64.179 62.300 -0.029 0.000 1.157 105 V CB -1.062 30.746 31.823 -0.025 0.000 0.772 105 V HN 0.955 nan 8.190 nan 0.000 0.498 106 T N -4.611 109.929 114.554 -0.024 0.000 3.029 106 T HA 0.135 4.487 4.350 0.003 0.000 0.256 106 T C 0.055 174.744 174.700 -0.018 0.000 0.914 106 T CA -0.309 61.778 62.100 -0.021 0.000 0.880 106 T CB 0.099 68.956 68.868 -0.020 0.000 1.246 106 T HN 0.362 nan 8.240 nan 0.000 0.523 107 D N 2.678 123.066 120.400 -0.019 0.000 2.325 107 D HA 0.545 5.187 4.640 0.003 0.000 0.251 107 D C -0.554 175.742 176.300 -0.007 0.000 1.196 107 D CA 0.215 54.205 54.000 -0.017 0.000 0.866 107 D CB 1.239 42.025 40.800 -0.023 0.000 1.101 107 D HN 0.256 nan 8.370 nan 0.000 0.476 108 S N 0.851 116.553 115.700 0.004 0.000 2.511 108 S HA 0.642 5.114 4.470 0.003 0.000 0.233 108 S C -1.287 173.330 174.600 0.027 0.000 1.104 108 S CA -0.524 57.697 58.200 0.035 0.000 1.129 108 S CB 0.043 63.280 63.200 0.062 0.000 1.159 108 S HN 0.565 nan 8.310 nan 0.000 0.451 109 A N 4.220 127.045 122.820 0.008 0.000 2.569 109 A HA 0.818 5.139 4.320 0.003 0.000 0.290 109 A C -0.831 176.735 177.584 -0.029 0.000 1.136 109 A CA -0.844 51.195 52.037 0.002 0.000 0.710 109 A CB 1.295 20.295 19.000 -0.000 0.000 1.303 109 A HN 0.709 nan 8.150 nan 0.000 0.413 110 M N 1.937 121.539 119.600 0.003 0.000 2.923 110 M HA 0.152 4.634 4.480 0.003 0.000 0.311 110 M C -0.235 176.080 176.300 0.026 0.000 1.376 110 M CA -0.237 55.023 55.300 -0.066 0.000 1.468 110 M CB -0.133 32.387 32.600 -0.134 0.000 1.151 110 M HN 0.798 nan 8.290 nan 0.000 0.517 111 D N 0.734 121.052 120.400 -0.137 0.000 2.157 111 D HA -0.158 4.484 4.640 0.003 0.000 0.191 111 D C 0.325 176.357 176.300 -0.447 0.000 1.004 111 D CA 1.683 55.488 54.000 -0.324 0.000 0.854 111 D CB 0.132 40.647 40.800 -0.474 0.000 0.936 111 D HN 0.491 nan 8.370 nan 0.000 0.446 112 H N -2.367 116.755 119.070 0.086 0.000 2.747 112 H HA 0.380 4.937 4.556 0.003 0.000 0.371 112 H C -0.685 174.785 175.328 0.237 0.000 1.161 112 H CA -0.738 55.417 56.048 0.177 0.000 1.167 112 H CB 1.011 30.818 29.762 0.074 0.000 1.732 112 H HN -0.008 nan 8.280 nan 0.000 0.544 113 W N -0.209 121.146 121.300 0.092 0.000 3.021 113 W HA 0.584 5.246 4.660 0.003 0.000 0.337 113 W C 0.569 177.145 176.519 0.095 0.000 1.171 113 W CA -0.606 56.769 57.345 0.050 0.000 1.060 113 W CB 0.863 30.320 29.460 -0.004 0.000 1.472 113 W HN 0.713 nan 8.180 nan 0.000 0.594 114 G N -0.517 108.513 108.800 0.385 0.000 2.820 114 G HA2 0.373 4.335 3.960 0.003 0.000 0.291 114 G HA3 0.373 4.335 3.960 0.003 0.000 0.291 114 G C -0.282 174.847 174.900 0.382 0.000 1.323 114 G CA -0.443 44.828 45.100 0.285 0.000 1.055 114 G HN 0.459 nan 8.290 nan 0.000 0.520 115 Q N -0.887 119.069 119.800 0.260 0.000 2.408 115 Q HA 0.290 4.631 4.340 0.003 0.000 0.205 115 Q C 1.021 177.105 176.000 0.141 0.000 0.919 115 Q CA 0.500 56.450 55.803 0.245 0.000 0.932 115 Q CB 0.589 29.409 28.738 0.136 0.000 1.058 115 Q HN 1.041 nan 8.270 nan 0.000 0.517 116 G N 0.984 109.815 108.800 0.052 0.000 2.722 116 G HA2 -0.183 3.779 3.960 0.003 0.000 0.686 116 G HA3 -0.183 3.779 3.960 0.003 0.000 0.686 116 G C -0.537 174.297 174.900 -0.109 0.000 1.282 116 G CA -0.518 44.441 45.100 -0.234 0.000 0.817 116 G HN 0.061 nan 8.290 nan 0.000 0.605 117 T N 1.352 115.881 114.554 -0.040 0.000 2.855 117 T HA 0.723 5.075 4.350 0.003 0.000 0.281 117 T C 0.689 175.378 174.700 -0.020 0.000 1.007 117 T CA 0.215 62.306 62.100 -0.014 0.000 1.009 117 T CB 1.472 70.348 68.868 0.014 0.000 0.983 117 T HN 1.627 nan 8.240 nan 0.000 0.455 118 S N 1.728 117.403 115.700 -0.041 0.000 2.480 118 S HA 0.666 5.138 4.470 0.003 0.000 0.286 118 S C -0.464 174.098 174.600 -0.064 0.000 1.180 118 S CA -0.687 57.497 58.200 -0.027 0.000 1.075 118 S CB 0.812 63.987 63.200 -0.042 0.000 0.996 118 S HN 0.430 nan 8.310 nan 0.000 0.487 119 V N 3.581 123.465 119.914 -0.051 0.000 2.444 119 V HA 0.635 4.756 4.120 0.003 0.000 0.294 119 V C 0.172 176.225 176.094 -0.069 0.000 1.022 119 V CA -0.499 61.678 62.300 -0.205 0.000 0.850 119 V CB 1.767 33.209 31.823 -0.635 0.000 0.992 119 V HN 1.145 nan 8.190 nan 0.000 0.426 120 T N 1.949 116.477 114.554 -0.045 0.000 2.856 120 T HA 0.762 5.114 4.350 0.003 0.000 0.283 120 T C -0.742 174.002 174.700 0.073 0.000 1.008 120 T CA -0.775 61.355 62.100 0.050 0.000 0.997 120 T CB 1.843 70.767 68.868 0.093 0.000 0.992 120 T HN 0.239 nan 8.240 nan 0.000 0.454 121 V N 2.763 122.740 119.914 0.106 0.000 2.334 121 V HA 0.753 4.875 4.120 0.003 0.000 0.281 121 V C 0.058 176.217 176.094 0.109 0.000 1.016 121 V CA -0.354 62.007 62.300 0.102 0.000 0.832 121 V CB 0.515 32.394 31.823 0.094 0.000 0.999 121 V HN 1.180 nan 8.190 nan 0.000 0.439 122 S N 2.995 118.763 115.700 0.114 0.000 2.565 122 S HA 0.361 4.833 4.470 0.003 0.000 0.274 122 S C 0.588 175.166 174.600 -0.037 0.000 1.144 122 S CA -0.046 58.171 58.200 0.028 0.000 0.849 122 S CB 2.190 65.409 63.200 0.032 0.000 1.103 122 S HN 0.505 nan 8.310 nan 0.000 0.455 123 S N 1.821 117.446 115.700 -0.125 0.000 2.470 123 S HA 0.317 4.789 4.470 0.003 0.000 0.225 123 S C 1.120 175.583 174.600 -0.229 0.000 1.006 123 S CA 0.418 58.545 58.200 -0.123 0.000 0.934 123 S CB -0.402 62.737 63.200 -0.102 0.000 0.778 123 S HN 1.183 nan 8.310 nan 0.000 0.517 124 A N 2.309 124.845 122.820 -0.474 0.000 2.624 124 A HA 0.033 4.354 4.320 0.003 0.000 0.231 124 A C 0.293 177.577 177.584 -0.500 0.000 1.034 124 A CA 0.598 52.195 52.037 -0.734 0.000 0.754 124 A CB 0.017 18.055 19.000 -1.603 0.000 0.953 124 A HN 0.392 nan 8.150 nan 0.000 0.509 125 K N 1.236 121.490 120.400 -0.243 0.000 2.159 125 K HA 0.368 4.690 4.320 0.003 0.000 0.266 125 K C 0.237 176.933 176.600 0.159 0.000 0.975 125 K CA -0.093 56.193 56.287 -0.002 0.000 0.865 125 K CB 1.225 33.724 32.500 -0.002 0.000 1.087 125 K HN 0.804 nan 8.250 nan 0.000 0.446 126 T N 0.065 114.781 114.554 0.270 0.000 2.640 126 T HA -0.031 4.320 4.350 0.003 0.000 0.252 126 T C 0.239 175.092 174.700 0.255 0.000 1.038 126 T CA -0.459 61.837 62.100 0.326 0.000 1.307 126 T CB -0.984 68.005 68.868 0.200 0.000 1.014 126 T HN 0.628 nan 8.240 nan 0.000 0.523 127 T N 1.964 116.703 114.554 0.308 0.000 2.841 127 T HA 0.635 4.987 4.350 0.003 0.000 0.283 127 T C -2.821 172.055 174.700 0.295 0.000 1.000 127 T CA -2.291 59.945 62.100 0.226 0.000 0.977 127 T CB 2.148 71.099 68.868 0.139 0.000 0.979 127 T HN 0.359 nan 8.240 nan 0.000 0.446 128 P HA 0.311 nan 4.420 nan 0.000 0.272 128 P C -2.627 174.725 177.300 0.087 0.000 1.240 128 P CA -1.361 61.890 63.100 0.250 0.000 0.791 128 P CB -0.123 31.691 31.700 0.189 0.000 0.978 129 P HA 0.187 nan 4.420 nan 0.000 0.282 129 P C -0.719 176.513 177.300 -0.113 0.000 1.259 129 P CA -0.417 62.645 63.100 -0.063 0.000 0.826 129 P CB 0.821 32.379 31.700 -0.238 0.000 1.064 130 S N 0.610 116.206 115.700 -0.174 0.000 2.438 130 S HA 0.336 4.808 4.470 0.003 0.000 0.316 130 S C 0.055 174.280 174.600 -0.625 0.000 1.084 130 S CA -0.587 57.406 58.200 -0.345 0.000 1.107 130 S CB 0.505 63.522 63.200 -0.305 0.000 0.981 130 S HN 0.185 nan 8.310 nan 0.000 0.466 131 V N 4.793 124.399 119.914 -0.514 0.000 2.439 131 V HA 0.422 4.543 4.120 0.003 0.000 0.282 131 V C -1.158 174.675 176.094 -0.434 0.000 1.039 131 V CA -0.514 61.526 62.300 -0.432 0.000 0.913 131 V CB 0.266 31.954 31.823 -0.225 0.000 0.983 131 V HN 0.740 nan 8.190 nan 0.000 0.460 132 Y N 5.516 125.822 120.300 0.010 0.000 2.361 132 Y HA 0.517 5.068 4.550 0.003 0.000 0.337 132 Y C -2.172 173.751 175.900 0.039 0.000 0.965 132 Y CA -3.332 54.784 58.100 0.026 0.000 1.091 132 Y CB 1.743 40.221 38.460 0.030 0.000 1.182 132 Y HN 0.448 nan 8.280 nan 0.000 0.450 133 P HA 0.249 nan 4.420 nan 0.000 0.272 133 P C -0.874 176.509 177.300 0.138 0.000 1.230 133 P CA -0.121 63.074 63.100 0.159 0.000 0.788 133 P CB 1.578 33.364 31.700 0.143 0.000 0.949 134 L N 1.084 122.372 121.223 0.109 0.000 2.427 134 L HA 0.623 4.965 4.340 0.003 0.000 0.264 134 L C -0.121 176.741 176.870 -0.015 0.000 0.989 134 L CA -0.639 54.237 54.840 0.061 0.000 0.865 134 L CB 1.620 43.720 42.059 0.068 0.000 1.209 134 L HN 0.390 nan 8.230 nan 0.000 0.430 135 A N 3.767 126.593 122.820 0.010 0.000 2.386 135 A HA 0.887 5.209 4.320 0.003 0.000 0.311 135 A C -2.580 175.041 177.584 0.062 0.000 1.068 135 A CA -1.541 50.495 52.037 -0.003 0.000 0.743 135 A CB 1.061 20.150 19.000 0.148 0.000 1.258 135 A HN 0.462 nan 8.150 nan 0.000 0.429 136 P HA 0.236 nan 4.420 nan 0.000 0.256 136 P C 0.302 177.665 177.300 0.105 0.000 1.189 136 P CA 0.740 63.893 63.100 0.087 0.000 0.808 136 P CB 0.411 32.180 31.700 0.115 0.000 0.793 137 G N 1.197 110.038 108.800 0.068 0.000 2.389 137 G HA2 0.398 4.359 3.960 0.003 0.000 0.328 137 G HA3 0.398 4.359 3.960 0.003 0.000 0.328 137 G C 0.353 175.278 174.900 0.042 0.000 1.133 137 G CA -0.466 44.669 45.100 0.059 0.000 0.891 137 G HN 0.369 nan 8.290 nan 0.000 0.485 138 S N -1.443 114.278 115.700 0.036 0.000 3.011 138 S HA -0.222 4.250 4.470 0.003 0.000 0.278 138 S C 0.663 175.278 174.600 0.025 0.000 1.300 138 S CA 1.488 59.703 58.200 0.025 0.000 1.248 138 S CB -1.448 61.763 63.200 0.018 0.000 1.517 138 S HN 2.091 nan 8.310 nan 0.000 0.685 139 A N 0.280 123.120 122.820 0.034 0.000 2.466 139 A HA 0.797 5.118 4.320 0.003 0.000 0.291 139 A C 0.035 177.647 177.584 0.046 0.000 1.234 139 A CA 0.267 52.324 52.037 0.033 0.000 0.752 139 A CB 0.861 19.879 19.000 0.030 0.000 1.153 139 A HN 1.152 nan 8.150 nan 0.000 0.458 140 A N 2.339 125.180 122.820 0.034 0.000 2.425 140 A HA 0.505 4.827 4.320 0.003 0.000 0.242 140 A C 0.490 178.099 177.584 0.042 0.000 1.077 140 A CA -0.137 51.920 52.037 0.033 0.000 0.781 140 A CB -0.017 18.990 19.000 0.011 0.000 1.020 140 A HN 0.865 nan 8.150 nan 0.000 0.494 141 Q N 0.572 120.402 119.800 0.050 0.000 2.373 141 Q HA 0.392 4.734 4.340 0.003 0.000 0.255 141 Q C 0.506 176.524 176.000 0.030 0.000 0.980 141 Q CA 0.047 55.887 55.803 0.061 0.000 0.882 141 Q CB 0.375 29.169 28.738 0.093 0.000 1.249 141 Q HN 0.759 nan 8.270 nan 0.000 0.438 142 T N 0.150 114.722 114.554 0.031 0.000 4.252 142 T HA 0.048 4.400 4.350 0.003 0.000 0.227 142 T C 0.568 175.276 174.700 0.014 0.000 0.805 142 T CA -0.152 61.958 62.100 0.017 0.000 1.994 142 T CB -0.099 68.778 68.868 0.015 0.000 2.236 142 T HN 0.594 nan 8.240 nan 0.000 0.337 143 N N 0.169 118.877 118.700 0.012 0.000 2.307 143 N HA 0.241 4.983 4.740 0.003 0.000 0.248 143 N C 0.435 175.952 175.510 0.011 0.000 1.322 143 N CA 0.012 53.068 53.050 0.010 0.000 0.861 143 N CB 0.424 38.913 38.487 0.004 0.000 1.303 143 N HN 0.498 nan 8.380 nan 0.000 0.498 144 S N -0.876 114.833 115.700 0.015 0.000 3.641 144 S HA 0.531 5.003 4.470 0.003 0.000 0.180 144 S C 0.240 174.850 174.600 0.016 0.000 0.854 144 S CA -0.323 57.884 58.200 0.011 0.000 1.343 144 S CB 0.701 63.905 63.200 0.007 0.000 0.685 144 S HN 0.001 nan 8.310 nan 0.000 0.724 145 M N 1.370 120.976 119.600 0.010 0.000 2.465 145 M HA 0.662 5.144 4.480 0.003 0.000 0.316 145 M C -1.376 174.929 176.300 0.008 0.000 1.121 145 M CA -0.715 54.588 55.300 0.005 0.000 0.934 145 M CB 2.386 34.976 32.600 -0.016 0.000 1.692 145 M HN 0.405 nan 8.290 nan 0.000 0.444 146 V N 1.745 121.669 119.914 0.016 0.000 2.667 146 V HA 0.627 4.749 4.120 0.003 0.000 0.308 146 V C -0.703 175.335 176.094 -0.095 0.000 1.048 146 V CA -0.096 62.211 62.300 0.012 0.000 0.928 146 V CB 2.295 34.202 31.823 0.139 0.000 1.004 146 V HN 0.911 nan 8.190 nan 0.000 0.444 147 T N 8.025 122.505 114.554 -0.124 0.000 2.821 147 T HA 0.544 4.896 4.350 0.003 0.000 0.307 147 T C -0.340 174.209 174.700 -0.253 0.000 1.034 147 T CA -0.162 61.823 62.100 -0.192 0.000 0.953 147 T CB 0.450 69.237 68.868 -0.135 0.000 0.968 147 T HN 0.509 nan 8.240 nan 0.000 0.462 148 L N 2.105 123.085 121.223 -0.405 0.000 2.375 148 L HA 0.872 5.213 4.340 0.003 0.000 0.268 148 L C 0.961 177.651 176.870 -0.300 0.000 1.058 148 L CA -0.784 53.784 54.840 -0.453 0.000 0.803 148 L CB 1.123 42.740 42.059 -0.736 0.000 1.212 148 L HN 0.704 nan 8.230 nan 0.000 0.451 149 G N -0.707 108.033 108.800 -0.102 0.000 2.818 149 G HA2 0.601 4.563 3.960 0.003 0.000 0.286 149 G HA3 0.601 4.563 3.960 0.003 0.000 0.286 149 G C -2.035 173.062 174.900 0.328 0.000 1.364 149 G CA -0.377 44.793 45.100 0.116 0.000 0.938 149 G HN 0.650 nan 8.290 nan 0.000 0.490 150 c N -0.197 118.610 118.600 0.345 0.000 2.811 150 c HA 0.665 5.237 4.570 0.003 0.000 0.352 150 c C -1.359 172.815 174.090 0.140 0.000 1.098 150 c CA -0.691 55.777 56.329 0.231 0.000 1.295 150 c CB 0.560 43.137 42.510 0.113 0.000 1.758 150 c HN 0.790 nan 8.230 nan 0.000 0.488 151 L N 6.377 127.661 121.223 0.102 0.000 2.305 151 L HA 0.749 5.091 4.340 0.003 0.000 0.284 151 L C -0.683 176.182 176.870 -0.007 0.000 1.013 151 L CA 0.010 54.905 54.840 0.091 0.000 0.819 151 L CB 1.666 43.829 42.059 0.174 0.000 1.227 151 L HN 0.512 nan 8.230 nan 0.000 0.417 152 V N 5.677 125.586 119.914 -0.008 0.000 2.277 152 V HA 0.419 4.541 4.120 0.003 0.000 0.269 152 V C 0.105 176.232 176.094 0.056 0.000 1.036 152 V CA -0.649 61.602 62.300 -0.082 0.000 0.821 152 V CB 0.629 32.344 31.823 -0.181 0.000 1.052 152 V HN 0.704 nan 8.190 nan 0.000 0.462 153 K N 2.983 123.392 120.400 0.015 0.000 2.164 153 K HA 0.624 4.946 4.320 0.003 0.000 0.258 153 K C 0.747 177.428 176.600 0.134 0.000 0.951 153 K CA 0.096 56.452 56.287 0.116 0.000 0.844 153 K CB 1.610 34.191 32.500 0.134 0.000 1.099 153 K HN 0.895 nan 8.250 nan 0.000 0.435 154 G N 3.744 112.637 108.800 0.155 0.000 2.367 154 G HA2 -0.272 3.690 3.960 0.003 0.000 0.295 154 G HA3 -0.272 3.690 3.960 0.003 0.000 0.295 154 G C -0.779 174.211 174.900 0.151 0.000 1.019 154 G CA 1.028 46.190 45.100 0.103 0.000 1.224 154 G HN 0.670 nan 8.290 nan 0.000 0.510 155 Y N -1.576 118.750 120.300 0.043 0.000 2.633 155 Y HA 0.892 5.444 4.550 0.003 0.000 0.339 155 Y C -0.545 175.506 175.900 0.251 0.000 1.045 155 Y CA -2.834 55.273 58.100 0.011 0.000 1.098 155 Y CB 1.671 39.978 38.460 -0.255 0.000 1.296 155 Y HN 0.571 nan 8.280 nan 0.000 0.494 156 F N 2.636 122.658 119.950 0.120 0.000 2.660 156 F HA 0.546 5.074 4.527 0.003 0.000 0.320 156 F C -3.151 172.863 175.800 0.357 0.000 1.099 156 F CA -1.466 56.648 58.000 0.190 0.000 1.061 156 F CB 2.158 41.196 39.000 0.064 0.000 1.300 156 F HN 0.480 nan 8.300 nan 0.000 0.479 157 P HA 0.322 nan 4.420 nan 0.000 0.330 157 P C -1.052 176.209 177.300 -0.065 0.000 1.274 157 P CA -0.322 62.425 63.100 -0.588 0.000 0.802 157 P CB 1.445 32.527 31.700 -1.029 0.000 1.384 158 E N 0.226 120.250 120.200 -0.292 0.000 2.422 158 E HA 0.175 4.526 4.350 0.003 0.000 0.260 158 E C -1.685 174.887 176.600 -0.047 0.000 1.108 158 E CA -0.613 55.679 56.400 -0.180 0.000 0.943 158 E CB -0.441 29.033 29.700 -0.377 0.000 0.961 158 E HN 0.446 nan 8.360 nan 0.000 0.443 159 P HA 0.413 nan 4.420 nan 0.000 0.321 159 P C -1.040 176.285 177.300 0.042 0.000 1.277 159 P CA -0.582 62.519 63.100 0.002 0.000 0.839 159 P CB 1.315 32.989 31.700 -0.044 0.000 1.352 160 V N -4.517 115.361 119.914 -0.061 0.000 2.925 160 V HA 0.678 4.800 4.120 0.003 0.000 0.311 160 V C -0.552 175.464 176.094 -0.130 0.000 1.104 160 V CA -0.548 61.654 62.300 -0.164 0.000 0.954 160 V CB 1.354 32.899 31.823 -0.463 0.000 1.022 160 V HN 0.471 nan 8.190 nan 0.000 0.427 161 T N 2.947 117.426 114.554 -0.126 0.000 2.758 161 T HA 0.691 5.042 4.350 0.003 0.000 0.285 161 T C -0.441 174.166 174.700 -0.155 0.000 0.981 161 T CA -0.362 61.670 62.100 -0.113 0.000 0.965 161 T CB 1.392 70.207 68.868 -0.087 0.000 0.927 161 T HN 0.708 nan 8.240 nan 0.000 0.448 162 V N 4.398 124.218 119.914 -0.157 0.000 2.487 162 V HA 0.752 4.874 4.120 0.003 0.000 0.298 162 V C 0.225 176.182 176.094 -0.228 0.000 1.028 162 V CA -0.725 61.435 62.300 -0.233 0.000 0.860 162 V CB 1.809 33.501 31.823 -0.218 0.000 0.991 162 V HN 1.134 nan 8.190 nan 0.000 0.427 163 T N 0.208 114.562 114.554 -0.333 0.000 2.841 163 T HA 0.729 5.081 4.350 0.003 0.000 0.296 163 T C -1.472 172.975 174.700 -0.422 0.000 1.166 163 T CA -0.816 61.145 62.100 -0.231 0.000 1.007 163 T CB 1.847 70.658 68.868 -0.095 0.000 1.253 163 T HN 0.429 nan 8.240 nan 0.000 0.511 164 W N 0.358 121.646 121.300 -0.019 0.000 2.702 164 W HA 0.598 5.260 4.660 0.003 0.000 0.331 164 W C -0.203 176.310 176.519 -0.010 0.000 1.049 164 W CA -0.330 57.004 57.345 -0.019 0.000 1.230 164 W CB 0.995 30.440 29.460 -0.025 0.000 1.408 164 W HN 0.819 nan 8.180 nan 0.000 0.492 165 N N 1.734 120.579 118.700 0.242 0.000 2.696 165 N HA -0.231 4.511 4.740 0.003 0.000 0.256 165 N C 0.175 175.737 175.510 0.085 0.000 1.031 165 N CA 1.445 54.584 53.050 0.149 0.000 0.730 165 N CB -1.576 37.002 38.487 0.152 0.000 0.894 165 N HN 0.535 nan 8.380 nan 0.000 0.544 166 S N -2.276 113.449 115.700 0.042 0.000 3.419 166 S HA -0.162 4.310 4.470 0.003 0.000 0.350 166 S C 1.380 175.993 174.600 0.022 0.000 1.128 166 S CA 1.949 60.157 58.200 0.014 0.000 0.999 166 S CB -1.515 61.696 63.200 0.017 0.000 0.923 166 S HN 1.700 nan 8.310 nan 0.000 0.522 167 G N -1.152 107.672 108.800 0.041 0.000 2.176 167 G HA2 -0.297 3.665 3.960 0.003 0.000 0.232 167 G HA3 -0.297 3.665 3.960 0.003 0.000 0.232 167 G C 0.784 175.722 174.900 0.062 0.000 0.986 167 G CA 0.647 45.774 45.100 0.046 0.000 0.643 167 G HN 0.737 nan 8.290 nan 0.000 0.522 168 S N -0.486 115.259 115.700 0.075 0.000 2.355 168 S HA 0.163 4.635 4.470 0.003 0.000 0.222 168 S C 0.971 175.614 174.600 0.073 0.000 1.031 168 S CA 0.805 59.045 58.200 0.067 0.000 0.993 168 S CB 0.005 63.246 63.200 0.067 0.000 0.859 168 S HN 0.346 nan 8.310 nan 0.000 0.453 169 L N 2.294 123.581 121.223 0.108 0.000 2.319 169 L HA 0.296 4.638 4.340 0.003 0.000 0.280 169 L C 0.915 177.850 176.870 0.109 0.000 1.099 169 L CA 0.232 55.125 54.840 0.088 0.000 0.828 169 L CB 1.069 43.171 42.059 0.072 0.000 1.150 169 L HN 0.242 nan 8.230 nan 0.000 0.442 170 S N -1.654 114.084 115.700 0.063 0.000 2.800 170 S HA 0.105 4.577 4.470 0.003 0.000 0.266 170 S C 1.184 175.808 174.600 0.040 0.000 1.029 170 S CA 0.013 58.253 58.200 0.066 0.000 1.302 170 S CB 0.187 63.417 63.200 0.051 0.000 1.212 170 S HN 0.374 nan 8.310 nan 0.000 0.683 171 S N 2.109 117.821 115.700 0.020 0.000 2.326 171 S HA 0.237 4.709 4.470 0.003 0.000 0.211 171 S C 1.510 176.123 174.600 0.021 0.000 1.031 171 S CA 1.111 59.319 58.200 0.013 0.000 0.985 171 S CB -0.816 62.383 63.200 -0.002 0.000 0.961 171 S HN 0.745 nan 8.310 nan 0.000 0.436 172 G N 2.180 110.973 108.800 -0.012 0.000 3.943 172 G HA2 0.465 4.427 3.960 0.003 0.000 0.275 172 G HA3 0.465 4.427 3.960 0.003 0.000 0.275 172 G C -0.486 174.404 174.900 -0.016 0.000 1.234 172 G CA -0.207 44.882 45.100 -0.018 0.000 1.522 172 G HN 0.241 nan 8.290 nan 0.000 0.636 173 V N 0.900 120.871 119.914 0.095 0.000 2.472 173 V HA 0.451 4.573 4.120 0.003 0.000 0.290 173 V C -0.684 175.605 176.094 0.325 0.000 1.037 173 V CA -0.867 61.516 62.300 0.139 0.000 0.908 173 V CB 1.441 33.366 31.823 0.170 0.000 0.985 173 V HN 0.469 nan 8.190 nan 0.000 0.454 174 H N 1.290 120.329 119.070 -0.051 0.000 2.906 174 H HA 0.519 5.077 4.556 0.003 0.000 0.324 174 H C -0.368 174.817 175.328 -0.237 0.000 0.973 174 H CA -0.476 55.432 56.048 -0.234 0.000 1.321 174 H CB 1.695 31.257 29.762 -0.332 0.000 1.535 174 H HN 0.605 nan 8.280 nan 0.000 0.518 175 T N 4.986 119.431 114.554 -0.183 0.000 2.788 175 T HA 0.335 4.687 4.350 0.003 0.000 0.296 175 T C -0.098 174.491 174.700 -0.185 0.000 1.009 175 T CA -0.581 61.482 62.100 -0.062 0.000 0.949 175 T CB -0.090 68.775 68.868 -0.005 0.000 0.946 175 T HN 0.180 nan 8.240 nan 0.000 0.453 176 F N 4.577 124.574 119.950 0.079 0.000 2.389 176 F HA 0.392 4.921 4.527 0.003 0.000 0.337 176 F C -1.418 174.413 175.800 0.051 0.000 1.112 176 F CA -2.472 55.565 58.000 0.062 0.000 1.192 176 F CB 0.144 39.190 39.000 0.076 0.000 1.185 176 F HN 0.312 nan 8.300 nan 0.000 0.552 177 P HA 0.172 nan 4.420 nan 0.000 0.268 177 P C -0.734 176.662 177.300 0.161 0.000 1.205 177 P CA -0.246 62.932 63.100 0.132 0.000 0.771 177 P CB 0.799 32.558 31.700 0.099 0.000 0.858 178 A N 2.944 125.845 122.820 0.135 0.000 2.327 178 A HA 0.517 4.839 4.320 0.003 0.000 0.255 178 A C 0.318 178.018 177.584 0.193 0.000 1.099 178 A CA -0.112 52.034 52.037 0.182 0.000 0.801 178 A CB 0.076 19.192 19.000 0.193 0.000 1.062 178 A HN 0.523 nan 8.150 nan 0.000 0.496 179 V N -1.947 118.100 119.914 0.222 0.000 3.114 179 V HA 0.613 4.735 4.120 0.003 0.000 0.308 179 V C -0.488 175.686 176.094 0.132 0.000 1.168 179 V CA -1.000 61.405 62.300 0.174 0.000 1.015 179 V CB 1.405 33.290 31.823 0.104 0.000 1.050 179 V HN 0.763 nan 8.190 nan 0.000 0.433 180 L N 2.252 123.497 121.223 0.037 0.000 2.361 180 L HA 0.471 4.813 4.340 0.003 0.000 0.278 180 L C -0.003 176.818 176.870 -0.082 0.000 1.113 180 L CA 0.262 55.034 54.840 -0.114 0.000 0.849 180 L CB 0.843 42.830 42.059 -0.120 0.000 1.155 180 L HN 0.829 nan 8.230 nan 0.000 0.452 181 Q N 2.537 122.268 119.800 -0.115 0.000 2.607 181 Q HA 0.242 4.584 4.340 0.003 0.000 0.247 181 Q C -0.286 175.656 176.000 -0.097 0.000 1.033 181 Q CA -0.203 55.559 55.803 -0.068 0.000 0.769 181 Q CB 0.950 29.671 28.738 -0.027 0.000 1.169 181 Q HN 0.586 nan 8.270 nan 0.000 0.508 182 S N 4.132 119.775 115.700 -0.094 0.000 3.572 182 S HA -0.180 4.292 4.470 0.003 0.000 0.394 182 S C -0.128 174.377 174.600 -0.158 0.000 0.923 182 S CA 0.862 59.001 58.200 -0.102 0.000 1.291 182 S CB -1.101 62.055 63.200 -0.074 0.000 0.914 182 S HN 0.913 nan 8.310 nan 0.000 0.545 183 D N -2.330 117.948 120.400 -0.203 0.000 2.394 183 D HA -0.207 4.435 4.640 0.003 0.000 0.169 183 D C 0.303 176.364 176.300 -0.398 0.000 1.214 183 D CA 1.971 55.792 54.000 -0.299 0.000 1.131 183 D CB -0.983 39.633 40.800 -0.308 0.000 1.157 183 D HN 0.616 nan 8.370 nan 0.000 0.455 184 L N -0.360 120.681 121.223 -0.303 0.000 2.431 184 L HA 0.451 4.793 4.340 0.003 0.000 0.260 184 L C 0.193 176.832 176.870 -0.386 0.000 1.098 184 L CA -0.770 53.911 54.840 -0.264 0.000 0.800 184 L CB 0.460 42.444 42.059 -0.125 0.000 1.210 184 L HN -0.168 nan 8.230 nan 0.000 0.465 185 Y N -0.678 119.433 120.300 -0.316 0.000 2.387 185 Y HA 0.440 4.992 4.550 0.003 0.000 0.336 185 Y C 0.039 175.781 175.900 -0.264 0.000 1.067 185 Y CA -0.558 57.254 58.100 -0.480 0.000 1.114 185 Y CB 2.145 39.978 38.460 -1.045 0.000 1.208 185 Y HN 0.330 nan 8.280 nan 0.000 0.458 186 T N 5.213 119.865 114.554 0.164 0.000 2.949 186 T HA 0.586 4.938 4.350 0.003 0.000 0.300 186 T C -1.441 173.407 174.700 0.246 0.000 0.988 186 T CA -0.618 61.622 62.100 0.233 0.000 0.993 186 T CB 0.412 69.360 68.868 0.133 0.000 0.984 186 T HN 0.466 nan 8.240 nan 0.000 0.442 187 L N 1.108 122.497 121.223 0.278 0.000 2.359 187 L HA 1.059 5.401 4.340 0.003 0.000 0.256 187 L C -0.432 176.532 176.870 0.157 0.000 1.026 187 L CA -0.972 53.994 54.840 0.209 0.000 0.828 187 L CB 1.784 43.976 42.059 0.221 0.000 1.406 187 L HN 0.547 nan 8.230 nan 0.000 0.413 188 S N -0.434 115.379 115.700 0.189 0.000 2.569 188 S HA 0.881 5.353 4.470 0.003 0.000 0.280 188 S C -0.714 174.095 174.600 0.348 0.000 1.111 188 S CA -0.552 57.767 58.200 0.199 0.000 0.887 188 S CB 1.464 64.743 63.200 0.132 0.000 1.095 188 S HN 1.033 nan 8.310 nan 0.000 0.476 189 S N 0.811 116.707 115.700 0.327 0.000 2.536 189 S HA 0.809 5.281 4.470 0.003 0.000 0.287 189 S C -0.791 174.096 174.600 0.478 0.000 1.101 189 S CA -0.440 58.007 58.200 0.411 0.000 0.950 189 S CB 1.306 64.690 63.200 0.307 0.000 1.056 189 S HN 1.343 nan 8.310 nan 0.000 0.481 190 S N 2.606 118.549 115.700 0.405 0.000 2.513 190 S HA 0.821 5.293 4.470 0.003 0.000 0.299 190 S C -0.996 173.568 174.600 -0.060 0.000 1.087 190 S CA -0.697 57.609 58.200 0.176 0.000 1.012 190 S CB 1.550 64.848 63.200 0.164 0.000 1.044 190 S HN 0.936 nan 8.310 nan 0.000 0.485 191 V N 2.313 121.986 119.914 -0.402 0.000 2.638 191 V HA 0.743 4.865 4.120 0.003 0.000 0.306 191 V C -0.988 174.839 176.094 -0.444 0.000 1.052 191 V CA -0.108 61.834 62.300 -0.595 0.000 0.885 191 V CB 2.141 33.168 31.823 -1.328 0.000 0.999 191 V HN 1.130 nan 8.190 nan 0.000 0.424 192 T N 6.414 120.781 114.554 -0.312 0.000 2.792 192 T HA 0.699 5.051 4.350 0.003 0.000 0.280 192 T C -0.642 173.952 174.700 -0.178 0.000 0.990 192 T CA -0.380 61.585 62.100 -0.225 0.000 0.960 192 T CB 1.242 70.006 68.868 -0.173 0.000 0.939 192 T HN 1.149 nan 8.240 nan 0.000 0.439 193 V N 1.442 121.269 119.914 -0.145 0.000 2.888 193 V HA 0.685 4.807 4.120 0.003 0.000 0.309 193 V C -3.167 172.916 176.094 -0.019 0.000 1.114 193 V CA -3.307 58.945 62.300 -0.081 0.000 0.940 193 V CB 1.674 33.444 31.823 -0.088 0.000 1.021 193 V HN 0.459 nan 8.190 nan 0.000 0.426 194 P HA 0.114 nan 4.420 nan 0.000 0.264 194 P C 0.948 178.282 177.300 0.056 0.000 1.179 194 P CA 0.517 63.629 63.100 0.020 0.000 0.763 194 P CB 0.611 32.319 31.700 0.015 0.000 0.806 195 S N 1.039 116.775 115.700 0.060 0.000 2.500 195 S HA -0.122 4.350 4.470 0.003 0.000 0.239 195 S C 1.613 176.247 174.600 0.056 0.000 0.989 195 S CA 1.425 59.675 58.200 0.085 0.000 0.951 195 S CB -0.706 62.530 63.200 0.060 0.000 0.759 195 S HN 0.643 nan 8.310 nan 0.000 0.523 196 S N 0.954 116.677 115.700 0.039 0.000 2.607 196 S HA -0.028 4.444 4.470 0.003 0.000 0.224 196 S C 1.546 176.164 174.600 0.029 0.000 0.969 196 S CA 0.895 59.107 58.200 0.021 0.000 0.927 196 S CB -0.476 62.732 63.200 0.014 0.000 0.772 196 S HN 0.659 nan 8.310 nan 0.000 0.533 197 T N -4.587 110.005 114.554 0.064 0.000 2.975 197 T HA 0.277 4.629 4.350 0.003 0.000 0.257 197 T C -0.356 174.433 174.700 0.149 0.000 1.003 197 T CA -0.551 61.599 62.100 0.083 0.000 0.932 197 T CB -0.191 68.726 68.868 0.081 0.000 1.087 197 T HN 0.471 nan 8.240 nan 0.000 0.512 198 W N 3.023 124.311 121.300 -0.021 0.000 2.883 198 W HA 0.583 5.245 4.660 0.003 0.000 0.335 198 W C -2.706 173.805 176.519 -0.014 0.000 1.083 198 W CA -2.539 54.795 57.345 -0.018 0.000 1.233 198 W CB 2.435 31.875 29.460 -0.033 0.000 1.412 198 W HN -0.223 nan 8.180 nan 0.000 0.490 199 P HA 0.016 nan 4.420 nan 0.000 0.254 199 P C 0.911 177.967 177.300 -0.406 0.000 1.494 199 P CA 0.478 62.881 63.100 -1.161 0.000 0.961 199 P CB 0.148 31.018 31.700 -1.383 0.000 1.493 200 S N -0.849 114.718 115.700 -0.221 0.000 2.419 200 S HA -0.079 4.393 4.470 0.003 0.000 0.233 200 S C 0.643 175.219 174.600 -0.039 0.000 1.016 200 S CA 0.637 58.774 58.200 -0.105 0.000 0.974 200 S CB -0.594 62.568 63.200 -0.063 0.000 0.786 200 S HN 0.260 nan 8.310 nan 0.000 0.492 201 E N 1.714 121.920 120.200 0.010 0.000 2.234 201 E HA 0.364 4.716 4.350 0.003 0.000 0.266 201 E C -0.720 175.970 176.600 0.150 0.000 0.877 201 E CA -0.605 55.836 56.400 0.067 0.000 0.758 201 E CB 1.914 31.658 29.700 0.074 0.000 1.170 201 E HN 0.398 nan 8.360 nan 0.000 0.415 202 T N -0.949 113.688 114.554 0.139 0.000 2.946 202 T HA 0.172 4.524 4.350 0.003 0.000 0.311 202 T C 0.134 174.971 174.700 0.229 0.000 1.063 202 T CA -0.500 61.720 62.100 0.199 0.000 1.139 202 T CB 0.355 69.306 68.868 0.139 0.000 0.994 202 T HN 0.116 nan 8.240 nan 0.000 0.547 203 V N 4.321 124.401 119.914 0.277 0.000 2.447 203 V HA 0.515 4.637 4.120 0.003 0.000 0.292 203 V C 0.485 176.726 176.094 0.244 0.000 1.021 203 V CA -0.773 61.651 62.300 0.205 0.000 0.850 203 V CB 1.500 33.345 31.823 0.036 0.000 1.005 203 V HN 1.294 nan 8.190 nan 0.000 0.426 204 T N 0.851 115.559 114.554 0.257 0.000 2.888 204 T HA 0.500 4.852 4.350 0.003 0.000 0.284 204 T C -0.288 174.528 174.700 0.192 0.000 1.017 204 T CA -0.675 61.550 62.100 0.209 0.000 1.022 204 T CB 1.592 70.524 68.868 0.107 0.000 1.013 204 T HN 0.676 nan 8.240 nan 0.000 0.465 205 c N 4.413 122.984 118.600 -0.049 0.000 2.285 205 c HA 0.531 5.103 4.570 0.003 0.000 0.335 205 c C -0.328 173.504 174.090 -0.429 0.000 1.267 205 c CA -0.791 55.167 56.329 -0.617 0.000 1.762 205 c CB -1.223 40.863 42.510 -0.707 0.000 2.365 205 c HN 0.871 nan 8.230 nan 0.000 0.527 206 N N 5.058 123.469 118.700 -0.480 0.000 2.426 206 N HA 0.393 5.135 4.740 0.003 0.000 0.257 206 N C -0.909 174.421 175.510 -0.299 0.000 1.002 206 N CA -0.123 52.750 53.050 -0.296 0.000 0.942 206 N CB 1.793 40.154 38.487 -0.209 0.000 1.112 206 N HN 0.534 nan 8.380 nan 0.000 0.499 207 V N 1.259 121.035 119.914 -0.230 0.000 2.409 207 V HA 0.648 4.770 4.120 0.003 0.000 0.291 207 V C -0.099 175.906 176.094 -0.149 0.000 1.020 207 V CA -0.931 61.240 62.300 -0.214 0.000 0.848 207 V CB 1.335 33.020 31.823 -0.231 0.000 0.990 207 V HN 0.717 nan 8.190 nan 0.000 0.430 208 A N 3.285 126.025 122.820 -0.133 0.000 2.318 208 A HA 0.755 5.077 4.320 0.003 0.000 0.324 208 A C -0.863 176.702 177.584 -0.032 0.000 1.170 208 A CA -0.415 51.576 52.037 -0.077 0.000 0.810 208 A CB 0.658 19.614 19.000 -0.074 0.000 1.198 208 A HN 0.978 nan 8.150 nan 0.000 0.484 209 H N 3.893 122.889 119.070 -0.122 0.000 2.716 209 H HA 0.440 4.998 4.556 0.003 0.000 0.260 209 H C -2.515 172.781 175.328 -0.054 0.000 1.280 209 H CA -2.216 53.770 56.048 -0.103 0.000 1.506 209 H CB 1.301 31.004 29.762 -0.098 0.000 1.514 209 H HN 0.323 nan 8.280 nan 0.000 0.502 210 P HA -0.222 nan 4.420 nan 0.000 0.216 210 P C 1.376 178.497 177.300 -0.299 0.000 1.154 210 P CA 2.342 65.333 63.100 -0.182 0.000 0.865 210 P CB 0.205 31.843 31.700 -0.103 0.000 0.789 211 A N -0.013 122.516 122.820 -0.484 0.000 1.917 211 A HA -0.220 4.102 4.320 0.003 0.000 0.219 211 A C 2.205 179.582 177.584 -0.344 0.000 1.182 211 A CA 2.626 54.430 52.037 -0.388 0.000 0.633 211 A CB -1.554 17.263 19.000 -0.304 0.000 0.819 211 A HN 0.380 nan 8.150 nan 0.000 0.448 212 S N -1.795 113.587 115.700 -0.531 0.000 2.577 212 S HA 0.276 4.748 4.470 0.003 0.000 0.219 212 S C 0.505 175.041 174.600 -0.108 0.000 0.962 212 S CA 0.669 58.762 58.200 -0.179 0.000 0.921 212 S CB -0.413 62.799 63.200 0.020 0.000 0.789 212 S HN 0.742 nan 8.310 nan 0.000 0.497 213 S N 1.838 117.450 115.700 -0.146 0.000 3.524 213 S HA -0.121 4.351 4.470 0.003 0.000 0.377 213 S C 0.228 174.802 174.600 -0.044 0.000 0.949 213 S CA 0.925 59.076 58.200 -0.081 0.000 1.264 213 S CB -2.264 60.903 63.200 -0.056 0.000 0.918 213 S HN 1.111 nan 8.310 nan 0.000 0.517 214 T N -1.655 112.881 114.554 -0.031 0.000 2.861 214 T HA 0.750 5.102 4.350 0.003 0.000 0.287 214 T C -1.001 173.693 174.700 -0.010 0.000 1.003 214 T CA -1.021 61.078 62.100 -0.001 0.000 0.977 214 T CB 2.265 71.157 68.868 0.040 0.000 0.996 214 T HN 0.190 nan 8.240 nan 0.000 0.448 215 K N 2.341 122.728 120.400 -0.023 0.000 2.613 215 K HA 0.629 4.951 4.320 0.003 0.000 0.248 215 K C -1.854 174.720 176.600 -0.043 0.000 0.959 215 K CA -0.672 55.591 56.287 -0.039 0.000 0.855 215 K CB 1.269 33.746 32.500 -0.039 0.000 1.143 215 K HN 0.635 nan 8.250 nan 0.000 0.437 216 V N 3.480 123.358 119.914 -0.061 0.000 2.656 216 V HA 0.515 4.637 4.120 0.003 0.000 0.307 216 V C -0.783 175.261 176.094 -0.083 0.000 1.051 216 V CA -0.904 61.359 62.300 -0.061 0.000 0.893 216 V CB 2.068 33.854 31.823 -0.062 0.000 0.999 216 V HN 0.744 nan 8.190 nan 0.000 0.426 217 D N 3.193 123.556 120.400 -0.062 0.000 2.198 217 D HA 0.567 5.209 4.640 0.003 0.000 0.247 217 D C -0.468 175.807 176.300 -0.042 0.000 1.010 217 D CA -0.532 53.428 54.000 -0.066 0.000 0.880 217 D CB 2.097 42.875 40.800 -0.037 0.000 1.209 217 D HN 0.208 nan 8.370 nan 0.000 0.451 218 K N 1.477 121.852 120.400 -0.041 0.000 2.565 218 K HA 0.191 4.512 4.320 0.003 0.000 0.249 218 K C -0.923 175.711 176.600 0.058 0.000 0.958 218 K CA -0.602 55.690 56.287 0.008 0.000 0.806 218 K CB 1.916 34.414 32.500 -0.004 0.000 1.194 218 K HN 0.353 nan 8.250 nan 0.000 0.434 219 K N 5.001 125.455 120.400 0.090 0.000 2.297 219 K HA 0.220 4.542 4.320 0.003 0.000 0.286 219 K C 0.194 176.897 176.600 0.172 0.000 1.053 219 K CA -0.520 55.850 56.287 0.138 0.000 0.940 219 K CB 0.538 33.116 32.500 0.129 0.000 1.019 219 K HN 0.420 nan 8.250 nan 0.000 0.475 220 I N 7.041 127.734 120.570 0.205 0.000 2.352 220 I HA -0.003 4.168 4.170 0.003 0.000 0.303 220 I C 0.294 176.627 176.117 0.359 0.000 1.194 220 I CA -0.227 61.182 61.300 0.182 0.000 1.518 220 I CB -0.789 37.192 38.000 -0.032 0.000 1.489 220 I HN 0.331 nan 8.210 nan 0.000 0.702 221 V N 6.124 126.218 119.914 0.300 0.000 2.637 221 V HA 0.358 4.480 4.120 0.003 0.000 0.296 221 V C -1.723 174.608 176.094 0.394 0.000 1.046 221 V CA -1.431 61.054 62.300 0.309 0.000 1.066 221 V CB 0.061 31.988 31.823 0.173 0.000 0.968 221 V HN 0.458 nan 8.190 nan 0.000 0.483 222 P HA 0.171 nan 4.420 nan 0.000 0.271 222 P C 0.089 177.505 177.300 0.193 0.000 1.238 222 P CA 0.059 63.343 63.100 0.306 0.000 0.794 222 P CB 0.446 32.069 31.700 -0.128 0.000 0.959 223 A N 0.854 123.777 122.820 0.171 0.000 2.507 223 A HA -0.056 4.266 4.320 0.003 0.000 0.235 223 A C 1.498 179.118 177.584 0.059 0.000 1.070 223 A CA 0.408 52.508 52.037 0.105 0.000 0.768 223 A CB -0.596 18.458 19.000 0.090 0.000 1.011 223 A HN 0.649 nan 8.150 nan 0.000 0.502 224 D N -0.275 120.153 120.400 0.047 0.000 2.092 224 D HA -0.127 4.515 4.640 0.003 0.000 0.193 224 D C 0.858 177.168 176.300 0.018 0.000 0.994 224 D CA 2.050 56.068 54.000 0.030 0.000 0.828 224 D CB -0.201 40.614 40.800 0.025 0.000 0.963 224 D HN 0.819 nan 8.370 nan 0.000 0.450 225 C N 0.000 119.310 119.300 0.017 0.000 2.653 225 C HA 0.000 4.462 4.460 0.003 0.000 0.325 225 C CA 0.000 59.023 59.018 0.009 0.000 1.963 225 C CB 0.000 27.744 27.740 0.007 0.000 2.134 225 C HN 0.000 nan 8.230 nan 0.000 0.568