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 3fo2_1_B DATA FIRST_RESID 1 DATA SEQUENCE DVQLLESGPG LVAPSQSLSI TcTVSGFSLT NYGVDWVRQP PGKGLEWVGV DATA SEQUENCE IWSGGSTNYN SALMSRLSIS KDNSKSQVFL KMNSLQTDDT AVYYcAKHWG DATA SEQUENCE GYYIPYGMDH WGQGTTVTVS SASTKGPSVF PLAPXXXXXX XGTAALGcLV DATA SEQUENCE KDYFPEPVTV SWNSGALTSG VHTFPAVLQS SGLYSLSSVV TVPSSSLGTQ DATA SEQUENCE TYIcNVNHKP SNTKVDKKVE P 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.249 176.300 -0.085 0.000 2.045 1 D CA 0.000 53.971 54.000 -0.049 0.000 0.868 1 D CB 0.000 40.780 40.800 -0.033 0.000 0.688 2 V N 2.387 122.177 119.914 -0.206 0.000 2.555 2 V HA 0.304 4.413 4.120 -0.017 0.000 0.286 2 V C 0.171 176.120 176.094 -0.242 0.000 1.044 2 V CA 0.344 62.466 62.300 -0.298 0.000 1.026 2 V CB 0.957 32.290 31.823 -0.817 0.000 0.981 2 V HN 0.380 nan 8.190 nan 0.000 0.480 3 Q N 4.173 123.940 119.800 -0.056 0.000 2.377 3 Q HA 0.686 5.015 4.340 -0.017 0.000 0.279 3 Q C -1.895 174.142 176.000 0.061 0.000 1.049 3 Q CA -0.830 54.968 55.803 -0.008 0.000 0.825 3 Q CB 2.826 31.559 28.738 -0.008 0.000 1.401 3 Q HN 0.508 nan 8.270 nan 0.000 0.404 4 L N 2.040 123.298 121.223 0.058 0.000 2.401 4 L HA 0.681 5.010 4.340 -0.017 0.000 0.266 4 L C -1.539 175.353 176.870 0.037 0.000 0.991 4 L CA -0.662 54.205 54.840 0.044 0.000 0.818 4 L CB 2.178 44.260 42.059 0.038 0.000 1.321 4 L HN 0.528 nan 8.230 nan 0.000 0.413 5 L N 1.441 122.671 121.223 0.012 0.000 2.580 5 L HA 0.609 4.938 4.340 -0.017 0.000 0.266 5 L C -1.065 175.825 176.870 0.033 0.000 0.955 5 L CA -0.276 54.582 54.840 0.031 0.000 0.886 5 L CB 1.743 43.815 42.059 0.022 0.000 1.263 5 L HN 0.514 nan 8.230 nan 0.000 0.406 6 E N 2.303 122.545 120.200 0.069 0.000 2.354 6 E HA 0.691 5.031 4.350 -0.017 0.000 0.269 6 E C -0.692 175.963 176.600 0.092 0.000 1.036 6 E CA -0.079 56.396 56.400 0.125 0.000 0.876 6 E CB 1.158 30.979 29.700 0.202 0.000 1.009 6 E HN 0.613 nan 8.360 nan 0.000 0.416 7 S N 0.699 116.459 115.700 0.100 0.000 2.571 7 S HA 0.850 5.310 4.470 -0.017 0.000 0.284 7 S C -0.396 174.230 174.600 0.043 0.000 1.128 7 S CA -0.671 57.562 58.200 0.055 0.000 0.970 7 S CB 1.895 65.123 63.200 0.047 0.000 1.039 7 S HN 0.640 nan 8.310 nan 0.000 0.485 8 G N 1.557 110.359 108.800 0.003 0.000 2.663 8 G HA2 0.663 4.613 3.960 -0.017 0.000 0.299 8 G HA3 0.663 4.613 3.960 -0.017 0.000 0.299 8 G C -2.563 172.308 174.900 -0.048 0.000 1.372 8 G CA -0.937 44.142 45.100 -0.035 0.000 0.781 8 G HN 0.471 nan 8.290 nan 0.000 0.491 9 P HA 0.174 nan 4.420 nan 0.000 0.240 9 P C 1.438 178.698 177.300 -0.067 0.000 1.190 9 P CA 1.474 64.537 63.100 -0.060 0.000 0.781 9 P CB 0.731 32.394 31.700 -0.062 0.000 0.931 10 G N 0.354 109.110 108.800 -0.073 0.000 3.909 10 G HA2 -0.272 3.678 3.960 -0.017 0.000 0.218 10 G HA3 -0.272 3.678 3.960 -0.017 0.000 0.218 10 G C -0.358 174.492 174.900 -0.083 0.000 1.404 10 G CA 0.203 45.253 45.100 -0.084 0.000 0.905 10 G HN 0.549 nan 8.290 nan 0.000 0.589 11 L N 1.056 122.239 121.223 -0.065 0.000 2.381 11 L HA 0.830 5.160 4.340 -0.017 0.000 0.274 11 L C -0.468 176.396 176.870 -0.010 0.000 0.988 11 L CA -0.958 53.861 54.840 -0.036 0.000 0.824 11 L CB 2.303 44.353 42.059 -0.016 0.000 1.263 11 L HN 0.462 nan 8.230 nan 0.000 0.410 12 V N 3.939 123.855 119.914 0.003 0.000 2.789 12 V HA 0.846 4.956 4.120 -0.017 0.000 0.311 12 V C 0.149 176.260 176.094 0.029 0.000 1.073 12 V CA -0.546 61.754 62.300 -0.000 0.000 0.921 12 V CB 1.668 33.473 31.823 -0.031 0.000 1.009 12 V HN 0.972 nan 8.190 nan 0.000 0.426 13 A N 5.597 128.432 122.820 0.024 0.000 2.340 13 A HA 0.790 5.099 4.320 -0.017 0.000 0.268 13 A C -2.510 175.086 177.584 0.020 0.000 1.100 13 A CA -1.455 50.602 52.037 0.033 0.000 0.803 13 A CB 0.095 19.111 19.000 0.027 0.000 1.043 13 A HN 0.629 nan 8.150 nan 0.000 0.488 14 P HA 0.116 nan 4.420 nan 0.000 0.269 14 P C 0.691 177.995 177.300 0.007 0.000 1.209 14 P CA 1.370 64.481 63.100 0.018 0.000 0.776 14 P CB 1.033 32.747 31.700 0.024 0.000 0.876 15 S N -0.476 115.224 115.700 0.000 0.000 2.261 15 S HA -0.234 4.226 4.470 -0.017 0.000 0.247 15 S C 0.386 174.977 174.600 -0.016 0.000 1.195 15 S CA 0.954 59.149 58.200 -0.007 0.000 1.464 15 S CB -2.097 61.100 63.200 -0.005 0.000 1.835 15 S HN 0.592 nan 8.310 nan 0.000 0.598 16 Q N 1.084 120.874 119.800 -0.017 0.000 2.162 16 Q HA 0.732 5.062 4.340 -0.017 0.000 0.197 16 Q C -0.248 175.726 176.000 -0.042 0.000 1.013 16 Q CA -0.286 55.501 55.803 -0.026 0.000 1.040 16 Q CB 0.958 29.683 28.738 -0.021 0.000 1.114 16 Q HN 0.451 nan 8.270 nan 0.000 0.547 17 S N 0.423 116.091 115.700 -0.053 0.000 2.608 17 S HA 0.504 4.963 4.470 -0.017 0.000 0.291 17 S C -1.067 173.476 174.600 -0.095 0.000 1.146 17 S CA -0.679 57.476 58.200 -0.076 0.000 1.043 17 S CB 0.955 64.109 63.200 -0.076 0.000 1.037 17 S HN 0.370 nan 8.310 nan 0.000 0.520 18 L N 2.340 123.483 121.223 -0.133 0.000 2.325 18 L HA 0.616 4.946 4.340 -0.017 0.000 0.281 18 L C -0.743 176.010 176.870 -0.195 0.000 1.004 18 L CA 0.110 54.841 54.840 -0.181 0.000 0.823 18 L CB 1.395 43.297 42.059 -0.263 0.000 1.236 18 L HN 0.543 nan 8.230 nan 0.000 0.415 19 S N 6.165 121.769 115.700 -0.161 0.000 2.449 19 S HA 0.746 5.206 4.470 -0.017 0.000 0.310 19 S C -0.467 174.053 174.600 -0.134 0.000 1.096 19 S CA -0.395 57.723 58.200 -0.138 0.000 1.095 19 S CB 0.904 64.055 63.200 -0.081 0.000 1.007 19 S HN 0.525 nan 8.310 nan 0.000 0.474 20 I N 1.946 122.422 120.570 -0.157 0.000 2.608 20 I HA 0.420 4.579 4.170 -0.017 0.000 0.295 20 I C -0.254 175.930 176.117 0.112 0.000 1.049 20 I CA -0.591 60.657 61.300 -0.086 0.000 1.063 20 I CB 2.445 40.294 38.000 -0.251 0.000 1.248 20 I HN 0.371 nan 8.210 nan 0.000 0.424 21 T N 3.700 118.375 114.554 0.201 0.000 2.797 21 T HA 0.224 4.563 4.350 -0.017 0.000 0.279 21 T C -0.828 174.004 174.700 0.220 0.000 0.991 21 T CA -0.317 61.925 62.100 0.237 0.000 0.979 21 T CB 1.221 70.211 68.868 0.202 0.000 0.943 21 T HN 0.651 nan 8.240 nan 0.000 0.444 22 c N 4.944 123.639 118.600 0.158 0.000 2.239 22 c HA 0.602 5.162 4.570 -0.017 0.000 0.325 22 c C 0.474 174.485 174.090 -0.132 0.000 1.231 22 c CA -0.324 55.985 56.329 -0.034 0.000 1.652 22 c CB -1.434 40.890 42.510 -0.311 0.000 2.284 22 c HN 0.911 nan 8.230 nan 0.000 0.499 23 T N 5.519 120.020 114.554 -0.087 0.000 2.767 23 T HA 0.498 4.837 4.350 -0.017 0.000 0.288 23 T C -0.206 174.425 174.700 -0.114 0.000 0.963 23 T CA -0.292 61.742 62.100 -0.110 0.000 1.019 23 T CB 1.352 70.182 68.868 -0.063 0.000 0.923 23 T HN 0.567 nan 8.240 nan 0.000 0.468 24 V N 2.412 122.217 119.914 -0.181 0.000 2.715 24 V HA 0.817 4.927 4.120 -0.017 0.000 0.310 24 V C -0.200 175.732 176.094 -0.269 0.000 1.054 24 V CA -0.466 61.697 62.300 -0.228 0.000 0.928 24 V CB 2.276 33.844 31.823 -0.425 0.000 1.007 24 V HN 0.923 nan 8.190 nan 0.000 0.437 25 S N 1.979 117.562 115.700 -0.195 0.000 2.541 25 S HA 0.655 5.114 4.470 -0.017 0.000 0.271 25 S C 0.438 175.004 174.600 -0.057 0.000 1.133 25 S CA 0.518 58.632 58.200 -0.144 0.000 0.876 25 S CB 1.533 64.691 63.200 -0.070 0.000 1.105 25 S HN 2.094 nan 8.310 nan 0.000 0.470 26 G N 1.967 110.733 108.800 -0.057 0.000 2.179 26 G HA2 -0.176 3.774 3.960 -0.017 0.000 0.260 26 G HA3 -0.176 3.774 3.960 -0.017 0.000 0.260 26 G C -0.152 174.831 174.900 0.138 0.000 0.977 26 G CA 0.906 46.022 45.100 0.027 0.000 0.641 26 G HN 1.751 nan 8.290 nan 0.000 0.533 27 F N -1.189 118.703 119.950 -0.098 0.000 2.686 27 F HA 0.846 5.363 4.527 -0.017 0.000 0.311 27 F C -0.476 175.325 175.800 0.001 0.000 1.128 27 F CA -1.353 56.611 58.000 -0.060 0.000 0.946 27 F CB 1.136 40.001 39.000 -0.226 0.000 1.336 27 F HN 0.314 nan 8.300 nan 0.000 0.457 28 S N 1.342 117.099 115.700 0.095 0.000 2.489 28 S HA 0.517 4.977 4.470 -0.017 0.000 0.291 28 S C 0.542 175.195 174.600 0.088 0.000 1.151 28 S CA -0.750 57.443 58.200 -0.012 0.000 1.082 28 S CB 0.901 64.139 63.200 0.064 0.000 1.019 28 S HN 0.808 nan 8.310 nan 0.000 0.492 29 L N 3.676 124.856 121.223 -0.071 0.000 2.376 29 L HA -0.011 4.319 4.340 -0.017 0.000 0.219 29 L C 2.683 179.598 176.870 0.074 0.000 1.133 29 L CA 1.261 56.111 54.840 0.017 0.000 0.816 29 L CB -0.680 41.331 42.059 -0.080 0.000 0.933 29 L HN 0.880 nan 8.230 nan 0.000 0.449 30 T N -4.000 110.584 114.554 0.050 0.000 2.977 30 T HA -0.093 4.247 4.350 -0.017 0.000 0.271 30 T C 1.448 176.176 174.700 0.047 0.000 1.105 30 T CA 1.130 63.259 62.100 0.047 0.000 1.116 30 T CB -0.152 68.731 68.868 0.026 0.000 0.878 30 T HN 0.262 nan 8.240 nan 0.000 0.509 31 N N -0.469 118.273 118.700 0.069 0.000 2.273 31 N HA 0.205 4.935 4.740 -0.017 0.000 0.192 31 N C -0.939 174.438 175.510 -0.222 0.000 1.132 31 N CA 0.082 53.080 53.050 -0.087 0.000 0.887 31 N CB 0.595 39.004 38.487 -0.129 0.000 1.048 31 N HN 0.473 nan 8.380 nan 0.000 0.490 32 Y N 0.020 120.407 120.300 0.146 0.000 2.425 32 Y HA 0.587 5.127 4.550 -0.017 0.000 0.344 32 Y C 0.869 176.810 175.900 0.069 0.000 0.969 32 Y CA -1.290 56.896 58.100 0.144 0.000 1.052 32 Y CB 1.666 40.238 38.460 0.187 0.000 1.215 32 Y HN -0.174 nan 8.280 nan 0.000 0.451 33 G N 1.255 110.135 108.800 0.133 0.000 2.503 33 G HA2 0.500 4.450 3.960 -0.017 0.000 0.257 33 G HA3 0.500 4.450 3.960 -0.017 0.000 0.257 33 G C -1.199 173.257 174.900 -0.741 0.000 1.214 33 G CA -0.345 44.587 45.100 -0.279 0.000 0.839 33 G HN 0.436 nan 8.290 nan 0.000 0.559 34 V N 1.705 121.223 119.914 -0.659 0.000 2.656 34 V HA 0.362 4.472 4.120 -0.017 0.000 0.307 34 V C -0.835 174.941 176.094 -0.531 0.000 1.051 34 V CA -0.901 61.064 62.300 -0.558 0.000 0.893 34 V CB 2.116 33.715 31.823 -0.373 0.000 0.999 34 V HN 0.746 nan 8.190 nan 0.000 0.426 35 D N 1.983 122.129 120.400 -0.423 0.000 2.217 35 D HA 0.395 5.024 4.640 -0.017 0.000 0.248 35 D C -1.176 174.890 176.300 -0.391 0.000 1.008 35 D CA -0.166 53.690 54.000 -0.240 0.000 0.914 35 D CB 2.307 43.113 40.800 0.009 0.000 1.182 35 D HN 0.448 nan 8.370 nan 0.000 0.451 36 W N 0.679 121.867 121.300 -0.186 0.000 2.529 36 W HA 0.479 5.128 4.660 -0.019 0.000 0.321 36 W C -0.572 175.878 176.519 -0.115 0.000 1.047 36 W CA -0.583 56.700 57.345 -0.104 0.000 1.216 36 W CB 1.604 31.017 29.460 -0.079 0.000 1.357 36 W HN -0.066 nan 8.180 nan 0.000 0.489 37 V N 4.140 124.246 119.914 0.319 0.000 2.760 37 V HA 0.586 4.695 4.120 -0.017 0.000 0.309 37 V C -0.262 176.034 176.094 0.336 0.000 1.077 37 V CA -1.291 61.190 62.300 0.301 0.000 0.910 37 V CB 1.906 33.970 31.823 0.402 0.000 1.008 37 V HN 0.606 nan 8.190 nan 0.000 0.424 38 R N 3.064 123.644 120.500 0.133 0.000 2.892 38 R HA 0.843 5.172 4.340 -0.017 0.000 0.265 38 R C -1.059 175.249 176.300 0.014 0.000 1.025 38 R CA -0.931 55.092 56.100 -0.128 0.000 0.982 38 R CB 2.306 32.189 30.300 -0.695 0.000 1.185 38 R HN 0.638 nan 8.270 nan 0.000 0.484 39 Q N 1.838 121.613 119.800 -0.042 0.000 2.444 39 Q HA 0.389 4.719 4.340 -0.017 0.000 0.251 39 Q C -2.596 173.393 176.000 -0.019 0.000 0.939 39 Q CA -2.163 53.669 55.803 0.050 0.000 0.740 39 Q CB 2.400 31.260 28.738 0.203 0.000 1.308 39 Q HN 0.452 nan 8.270 nan 0.000 0.461 40 P HA 0.162 nan 4.420 nan 0.000 0.271 40 P C -2.566 174.754 177.300 0.032 0.000 1.218 40 P CA -1.271 61.832 63.100 0.005 0.000 0.780 40 P CB -0.013 31.698 31.700 0.017 0.000 0.901 41 P HA -0.010 nan 4.420 nan 0.000 0.258 41 P C 1.099 178.432 177.300 0.055 0.000 1.187 41 P CA 1.563 64.696 63.100 0.055 0.000 0.767 41 P CB -0.402 31.342 31.700 0.073 0.000 0.770 42 G N 1.682 110.514 108.800 0.053 0.000 2.189 42 G HA2 -0.276 3.673 3.960 -0.017 0.000 0.267 42 G HA3 -0.276 3.673 3.960 -0.017 0.000 0.267 42 G C 0.427 175.353 174.900 0.043 0.000 0.975 42 G CA 0.461 45.590 45.100 0.048 0.000 0.644 42 G HN 0.464 nan 8.290 nan 0.000 0.537 43 K N 0.262 120.689 120.400 0.044 0.000 2.416 43 K HA 0.747 5.056 4.320 -0.017 0.000 0.244 43 K C 1.139 177.766 176.600 0.046 0.000 1.044 43 K CA 0.076 56.389 56.287 0.043 0.000 0.972 43 K CB 0.121 32.646 32.500 0.043 0.000 1.286 43 K HN 0.387 nan 8.250 nan 0.000 0.500 44 G N -0.246 108.583 108.800 0.048 0.000 2.535 44 G HA2 0.428 4.378 3.960 -0.017 0.000 0.303 44 G HA3 0.428 4.378 3.960 -0.017 0.000 0.303 44 G C -0.590 174.355 174.900 0.074 0.000 1.237 44 G CA -0.763 44.369 45.100 0.052 0.000 0.986 44 G HN 0.332 nan 8.290 nan 0.000 0.494 45 L N 0.160 121.434 121.223 0.085 0.000 2.453 45 L HA 0.254 4.583 4.340 -0.017 0.000 0.272 45 L C 0.245 177.207 176.870 0.155 0.000 1.182 45 L CA 0.399 55.320 54.840 0.134 0.000 0.858 45 L CB 0.528 42.670 42.059 0.138 0.000 1.120 45 L HN 0.500 nan 8.230 nan 0.000 0.474 46 E N 1.975 122.281 120.200 0.176 0.000 2.234 46 E HA 0.157 4.497 4.350 -0.017 0.000 0.266 46 E C -1.489 175.268 176.600 0.261 0.000 0.877 46 E CA -0.701 55.815 56.400 0.192 0.000 0.758 46 E CB 2.031 31.804 29.700 0.121 0.000 1.170 46 E HN 0.425 nan 8.360 nan 0.000 0.415 47 W N 4.555 125.928 121.300 0.122 0.000 2.311 47 W HA 0.226 4.878 4.660 -0.013 0.000 0.310 47 W C -0.201 176.406 176.519 0.145 0.000 1.274 47 W CA -0.096 57.330 57.345 0.134 0.000 1.215 47 W CB 0.718 30.245 29.460 0.112 0.000 1.227 47 W HN 0.357 nan 8.180 nan 0.000 0.523 48 V N 5.494 125.091 119.914 -0.529 0.000 2.690 48 V HA 0.500 4.609 4.120 -0.017 0.000 0.240 48 V C 1.043 176.646 176.094 -0.817 0.000 1.078 48 V CA 1.035 63.078 62.300 -0.428 0.000 1.102 48 V CB -0.430 31.334 31.823 -0.098 0.000 0.800 48 V HN 0.785 nan 8.190 nan 0.000 0.479 49 G N -1.155 106.916 108.800 -1.215 0.000 2.451 49 G HA2 0.493 4.443 3.960 -0.017 0.000 0.292 49 G HA3 0.493 4.443 3.960 -0.017 0.000 0.292 49 G C -2.272 172.347 174.900 -0.468 0.000 1.427 49 G CA 0.130 44.683 45.100 -0.911 0.000 0.792 49 G HN 0.150 nan 8.290 nan 0.000 0.498 50 V N 0.300 120.083 119.914 -0.219 0.000 2.760 50 V HA 0.820 4.929 4.120 -0.017 0.000 0.309 50 V C -1.165 174.710 176.094 -0.365 0.000 1.077 50 V CA -0.955 61.197 62.300 -0.247 0.000 0.910 50 V CB 1.621 33.245 31.823 -0.332 0.000 1.008 50 V HN 0.971 nan 8.190 nan 0.000 0.424 51 I N 6.461 126.827 120.570 -0.339 0.000 2.382 51 I HA 0.541 4.701 4.170 -0.017 0.000 0.286 51 I C -0.654 175.324 176.117 -0.232 0.000 1.002 51 I CA -0.363 60.814 61.300 -0.204 0.000 1.135 51 I CB 0.918 38.901 38.000 -0.029 0.000 1.288 51 I HN 0.770 nan 8.210 nan 0.000 0.448 52 W N 4.800 126.125 121.300 0.041 0.000 2.086 52 W HA 0.231 4.882 4.660 -0.015 0.000 0.355 52 W C 1.897 178.441 176.519 0.042 0.000 1.313 52 W CA 0.101 57.480 57.345 0.057 0.000 1.358 52 W CB 0.505 30.020 29.460 0.093 0.000 1.166 52 W HN 0.634 nan 8.180 nan 0.000 0.630 53 S N -0.038 115.864 115.700 0.336 0.000 2.374 53 S HA -0.190 4.269 4.470 -0.017 0.000 0.227 53 S C 1.819 176.513 174.600 0.157 0.000 1.037 53 S CA 1.372 59.687 58.200 0.192 0.000 1.024 53 S CB -1.280 62.010 63.200 0.151 0.000 0.861 53 S HN 0.749 nan 8.310 nan 0.000 0.456 54 G N 0.221 109.129 108.800 0.179 0.000 2.679 54 G HA2 0.386 4.335 3.960 -0.017 0.000 0.212 54 G HA3 0.386 4.335 3.960 -0.017 0.000 0.212 54 G C 1.091 176.074 174.900 0.139 0.000 1.137 54 G CA 0.218 45.397 45.100 0.132 0.000 0.787 54 G HN 1.421 nan 8.290 nan 0.000 0.534 55 G N -0.551 108.356 108.800 0.179 0.000 2.232 55 G HA2 -0.208 3.741 3.960 -0.017 0.000 0.226 55 G HA3 -0.208 3.741 3.960 -0.017 0.000 0.226 55 G C 0.785 175.792 174.900 0.179 0.000 0.996 55 G CA 0.662 45.855 45.100 0.154 0.000 0.626 55 G HN 1.454 nan 8.290 nan 0.000 0.509 56 S N 0.469 116.308 115.700 0.232 0.000 2.584 56 S HA 0.638 5.098 4.470 -0.017 0.000 0.270 56 S C 0.286 175.077 174.600 0.319 0.000 1.346 56 S CA 1.023 59.374 58.200 0.252 0.000 1.018 56 S CB 1.600 64.936 63.200 0.227 0.000 0.899 56 S HN 1.760 nan 8.310 nan 0.000 0.542 57 T N -0.557 114.106 114.554 0.182 0.000 2.906 57 T HA 0.702 5.042 4.350 -0.017 0.000 0.295 57 T C -1.130 173.496 174.700 -0.123 0.000 1.075 57 T CA -1.017 61.050 62.100 -0.054 0.000 1.005 57 T CB 1.072 69.802 68.868 -0.231 0.000 1.136 57 T HN 0.747 nan 8.240 nan 0.000 0.498 58 N N -0.192 118.341 118.700 -0.279 0.000 2.284 58 N HA 0.667 5.396 4.740 -0.017 0.000 0.289 58 N C -1.918 173.386 175.510 -0.344 0.000 1.179 58 N CA -0.759 52.211 53.050 -0.134 0.000 0.774 58 N CB 1.798 40.476 38.487 0.318 0.000 1.548 58 N HN 0.638 nan 8.380 nan 0.000 0.473 59 Y N -0.536 119.912 120.300 0.248 0.000 2.545 59 Y HA 0.394 4.933 4.550 -0.018 0.000 0.348 59 Y C 0.279 176.299 175.900 0.200 0.000 1.002 59 Y CA -1.054 57.081 58.100 0.059 0.000 1.039 59 Y CB 1.087 39.568 38.460 0.036 0.000 1.271 59 Y HN 0.447 nan 8.280 nan 0.000 0.467 60 N N 0.831 119.646 118.700 0.193 0.000 2.357 60 N HA -0.087 4.642 4.740 -0.017 0.000 0.257 60 N C 0.584 176.239 175.510 0.243 0.000 1.250 60 N CA 0.676 53.892 53.050 0.278 0.000 0.862 60 N CB 0.955 39.512 38.487 0.117 0.000 1.066 60 N HN 0.793 nan 8.380 nan 0.000 0.468 61 S N 3.440 119.282 115.700 0.237 0.000 2.356 61 S HA -0.153 4.307 4.470 -0.017 0.000 0.223 61 S C 1.899 176.566 174.600 0.112 0.000 1.032 61 S CA 1.351 59.651 58.200 0.166 0.000 1.005 61 S CB -0.264 63.025 63.200 0.148 0.000 0.867 61 S HN 0.786 nan 8.310 nan 0.000 0.449 62 A N 0.729 123.612 122.820 0.106 0.000 1.978 62 A HA 0.034 4.344 4.320 -0.017 0.000 0.220 62 A C 1.898 179.511 177.584 0.049 0.000 1.170 62 A CA 1.150 53.231 52.037 0.073 0.000 0.636 62 A CB -0.407 18.638 19.000 0.076 0.000 0.810 62 A HN 0.491 nan 8.150 nan 0.000 0.448 63 L N -0.846 120.406 121.223 0.048 0.000 2.701 63 L HA 0.097 4.426 4.340 -0.017 0.000 0.238 63 L C 2.488 179.326 176.870 -0.053 0.000 1.106 63 L CA 0.573 55.414 54.840 0.003 0.000 0.898 63 L CB -0.259 41.803 42.059 0.005 0.000 1.188 63 L HN 0.614 nan 8.230 nan 0.000 0.508 64 M N -0.334 119.251 119.600 -0.024 0.000 2.144 64 M HA -0.182 4.287 4.480 -0.017 0.000 0.260 64 M C 2.314 178.511 176.300 -0.171 0.000 1.067 64 M CA 2.377 57.608 55.300 -0.115 0.000 1.095 64 M CB -0.895 31.738 32.600 0.055 0.000 1.365 64 M HN 0.230 nan 8.290 nan 0.000 0.406 65 S N 0.942 116.593 115.700 -0.082 0.000 2.419 65 S HA -0.114 4.346 4.470 -0.017 0.000 0.235 65 S C 1.795 176.333 174.600 -0.104 0.000 1.019 65 S CA 1.201 59.357 58.200 -0.074 0.000 0.982 65 S CB -0.524 62.656 63.200 -0.034 0.000 0.789 65 S HN 0.759 nan 8.310 nan 0.000 0.490 66 R N -0.272 120.155 120.500 -0.123 0.000 2.476 66 R HA 0.494 4.823 4.340 -0.017 0.000 0.276 66 R C -0.374 175.825 176.300 -0.168 0.000 0.941 66 R CA -0.151 55.877 56.100 -0.119 0.000 1.088 66 R CB 0.422 30.674 30.300 -0.080 0.000 1.216 66 R HN 0.339 nan 8.270 nan 0.000 0.533 67 L N 1.804 122.868 121.223 -0.265 0.000 2.346 67 L HA 0.451 4.780 4.340 -0.017 0.000 0.276 67 L C -0.679 175.910 176.870 -0.469 0.000 1.006 67 L CA -0.555 54.084 54.840 -0.336 0.000 0.817 67 L CB 1.966 43.797 42.059 -0.380 0.000 1.272 67 L HN 0.065 nan 8.230 nan 0.000 0.421 68 S N 4.670 120.218 115.700 -0.253 0.000 2.536 68 S HA 0.729 5.189 4.470 -0.017 0.000 0.287 68 S C -0.916 173.740 174.600 0.093 0.000 1.101 68 S CA -0.774 57.370 58.200 -0.093 0.000 0.950 68 S CB 2.014 65.188 63.200 -0.043 0.000 1.056 68 S HN 0.468 nan 8.310 nan 0.000 0.481 69 I N 2.572 123.331 120.570 0.316 0.000 2.509 69 I HA 0.646 4.806 4.170 -0.017 0.000 0.293 69 I C -0.046 176.223 176.117 0.253 0.000 1.020 69 I CA -0.475 60.985 61.300 0.267 0.000 1.088 69 I CB 2.342 40.519 38.000 0.295 0.000 1.267 69 I HN 0.985 nan 8.210 nan 0.000 0.430 70 S N 4.916 120.784 115.700 0.281 0.000 2.705 70 S HA 0.846 5.306 4.470 -0.017 0.000 0.280 70 S C -1.072 173.728 174.600 0.334 0.000 1.174 70 S CA -0.875 57.493 58.200 0.281 0.000 0.823 70 S CB 2.728 66.082 63.200 0.257 0.000 1.162 70 S HN 0.740 nan 8.310 nan 0.000 0.487 71 K N -0.559 120.021 120.400 0.301 0.000 2.548 71 K HA 0.645 4.954 4.320 -0.017 0.000 0.282 71 K C -2.267 174.487 176.600 0.255 0.000 1.006 71 K CA -0.824 55.572 56.287 0.182 0.000 0.892 71 K CB 1.561 34.071 32.500 0.016 0.000 1.499 71 K HN 0.463 nan 8.250 nan 0.000 0.433 72 D N 0.548 121.041 120.400 0.154 0.000 2.440 72 D HA 0.250 4.879 4.640 -0.017 0.000 0.252 72 D C -0.322 175.994 176.300 0.028 0.000 1.180 72 D CA -0.380 53.712 54.000 0.153 0.000 0.894 72 D CB 1.264 42.224 40.800 0.266 0.000 1.111 72 D HN 0.563 nan 8.370 nan 0.000 0.544 73 N N 0.874 119.589 118.700 0.024 0.000 2.120 73 N HA -0.174 4.556 4.740 -0.017 0.000 0.188 73 N C 1.851 177.344 175.510 -0.027 0.000 1.024 73 N CA 1.344 54.387 53.050 -0.012 0.000 0.852 73 N CB -0.007 38.485 38.487 0.009 0.000 1.003 73 N HN 0.491 nan 8.380 nan 0.000 0.424 74 S N 0.295 115.994 115.700 -0.002 0.000 2.402 74 S HA -0.004 4.456 4.470 -0.017 0.000 0.229 74 S C 1.632 176.221 174.600 -0.017 0.000 1.021 74 S CA 0.823 59.018 58.200 -0.007 0.000 0.974 74 S CB -0.112 63.094 63.200 0.010 0.000 0.800 74 S HN 0.217 nan 8.310 nan 0.000 0.484 75 K N 0.904 121.301 120.400 -0.006 0.000 2.426 75 K HA 0.247 4.556 4.320 -0.017 0.000 0.193 75 K C -0.074 176.485 176.600 -0.070 0.000 1.028 75 K CA 0.452 56.733 56.287 -0.011 0.000 1.047 75 K CB 0.051 32.581 32.500 0.050 0.000 0.821 75 K HN 0.321 nan 8.250 nan 0.000 0.513 76 S N 1.601 117.233 115.700 -0.113 0.000 3.706 76 S HA -0.181 4.278 4.470 -0.017 0.000 0.363 76 S C -0.584 173.879 174.600 -0.228 0.000 0.999 76 S CA 0.708 58.788 58.200 -0.200 0.000 1.143 76 S CB -1.199 61.862 63.200 -0.231 0.000 0.902 76 S HN 0.439 nan 8.310 nan 0.000 0.476 77 Q N -0.372 119.271 119.800 -0.262 0.000 2.347 77 Q HA 0.685 5.015 4.340 -0.017 0.000 0.271 77 Q C -0.713 174.865 176.000 -0.703 0.000 1.064 77 Q CA -0.759 54.766 55.803 -0.464 0.000 0.800 77 Q CB 2.428 30.882 28.738 -0.474 0.000 1.304 77 Q HN 0.240 nan 8.270 nan 0.000 0.438 78 V N 2.686 122.210 119.914 -0.651 0.000 2.628 78 V HA 0.584 4.693 4.120 -0.017 0.000 0.306 78 V C -1.137 174.738 176.094 -0.365 0.000 1.045 78 V CA -0.642 61.399 62.300 -0.432 0.000 0.905 78 V CB 1.259 32.967 31.823 -0.192 0.000 0.997 78 V HN 0.569 nan 8.190 nan 0.000 0.436 79 F N 4.130 124.247 119.950 0.277 0.000 2.529 79 F HA 0.655 5.168 4.527 -0.022 0.000 0.320 79 F C -0.268 175.586 175.800 0.090 0.000 1.118 79 F CA -0.599 57.508 58.000 0.179 0.000 0.915 79 F CB 1.742 40.783 39.000 0.069 0.000 1.161 79 F HN 0.281 nan 8.300 nan 0.000 0.445 80 L N 4.141 125.331 121.223 -0.056 0.000 2.322 80 L HA 0.647 4.976 4.340 -0.017 0.000 0.281 80 L C -1.245 175.445 176.870 -0.300 0.000 1.014 80 L CA -0.470 54.094 54.840 -0.461 0.000 0.815 80 L CB 1.394 42.595 42.059 -1.430 0.000 1.247 80 L HN 0.637 nan 8.230 nan 0.000 0.421 81 K N 6.346 126.613 120.400 -0.222 0.000 2.471 81 K HA 0.540 4.849 4.320 -0.017 0.000 0.252 81 K C -1.344 175.138 176.600 -0.198 0.000 0.938 81 K CA -0.517 55.659 56.287 -0.184 0.000 0.796 81 K CB 2.612 35.044 32.500 -0.114 0.000 1.161 81 K HN 0.593 nan 8.250 nan 0.000 0.425 82 M N 2.703 122.183 119.600 -0.199 0.000 2.327 82 M HA 0.367 4.836 4.480 -0.017 0.000 0.298 82 M C -1.328 174.896 176.300 -0.127 0.000 1.065 82 M CA -0.762 54.437 55.300 -0.169 0.000 0.916 82 M CB 1.648 34.139 32.600 -0.180 0.000 1.630 82 M HN 0.553 nan 8.290 nan 0.000 0.442 83 N N 1.032 119.670 118.700 -0.103 0.000 2.476 83 N HA 0.430 5.159 4.740 -0.017 0.000 0.276 83 N C -0.621 174.854 175.510 -0.059 0.000 1.204 83 N CA -0.306 52.698 53.050 -0.077 0.000 0.974 83 N CB 1.284 39.730 38.487 -0.068 0.000 1.204 83 N HN 0.765 nan 8.380 nan 0.000 0.543 84 S N -0.615 115.059 115.700 -0.044 0.000 3.608 84 S HA -0.173 4.286 4.470 -0.017 0.000 0.382 84 S C 0.108 174.695 174.600 -0.022 0.000 0.945 84 S CA 0.034 58.217 58.200 -0.029 0.000 1.256 84 S CB -1.804 61.380 63.200 -0.026 0.000 0.913 84 S HN 0.398 nan 8.310 nan 0.000 0.518 85 L N 1.363 122.572 121.223 -0.023 0.000 2.499 85 L HA 0.109 4.438 4.340 -0.017 0.000 0.273 85 L C 1.085 177.959 176.870 0.007 0.000 1.195 85 L CA 0.500 55.333 54.840 -0.011 0.000 0.882 85 L CB 0.206 42.254 42.059 -0.018 0.000 1.133 85 L HN 0.498 nan 8.230 nan 0.000 0.483 86 Q N 1.396 121.208 119.800 0.020 0.000 2.301 86 Q HA 0.355 4.684 4.340 -0.017 0.000 0.267 86 Q C 0.635 176.661 176.000 0.044 0.000 1.035 86 Q CA -0.882 54.938 55.803 0.029 0.000 0.856 86 Q CB 1.298 30.052 28.738 0.026 0.000 1.337 86 Q HN 0.535 nan 8.270 nan 0.000 0.450 87 T N 0.462 115.044 114.554 0.047 0.000 2.685 87 T HA -0.223 4.116 4.350 -0.017 0.000 0.268 87 T C 0.861 175.601 174.700 0.067 0.000 1.034 87 T CA 1.972 64.108 62.100 0.061 0.000 1.149 87 T CB -0.328 68.574 68.868 0.055 0.000 0.860 87 T HN 0.614 nan 8.240 nan 0.000 0.449 88 D N 1.201 121.635 120.400 0.057 0.000 2.220 88 D HA -0.118 4.512 4.640 -0.017 0.000 0.198 88 D C 1.650 177.992 176.300 0.070 0.000 1.001 88 D CA 1.026 55.060 54.000 0.057 0.000 0.875 88 D CB -0.357 40.472 40.800 0.048 0.000 0.921 88 D HN 0.430 nan 8.370 nan 0.000 0.454 89 D N -0.348 120.103 120.400 0.085 0.000 2.363 89 D HA -0.029 4.600 4.640 -0.017 0.000 0.226 89 D C 0.166 176.576 176.300 0.185 0.000 1.020 89 D CA 0.319 54.401 54.000 0.137 0.000 0.892 89 D CB -0.200 40.675 40.800 0.125 0.000 0.900 89 D HN 0.081 nan 8.370 nan 0.000 0.531 90 T N 1.429 116.060 114.554 0.128 0.000 2.829 90 T HA 0.392 4.732 4.350 -0.017 0.000 0.293 90 T C 0.228 174.987 174.700 0.098 0.000 0.970 90 T CA 0.129 62.306 62.100 0.128 0.000 1.168 90 T CB 0.689 69.621 68.868 0.106 0.000 0.911 90 T HN 0.169 nan 8.240 nan 0.000 0.535 91 A N 3.149 126.038 122.820 0.114 0.000 2.544 91 A HA 0.570 4.880 4.320 -0.017 0.000 0.291 91 A C -1.007 176.576 177.584 -0.001 0.000 1.055 91 A CA -0.820 51.199 52.037 -0.030 0.000 0.651 91 A CB 0.805 19.633 19.000 -0.286 0.000 1.296 91 A HN 0.555 nan 8.150 nan 0.000 0.431 92 V N 1.521 121.377 119.914 -0.097 0.000 2.455 92 V HA 0.331 4.441 4.120 -0.017 0.000 0.273 92 V C -0.911 175.013 176.094 -0.283 0.000 1.045 92 V CA 0.233 62.436 62.300 -0.161 0.000 0.976 92 V CB 0.008 31.683 31.823 -0.247 0.000 0.993 92 V HN 0.621 nan 8.190 nan 0.000 0.475 93 Y N 4.763 124.966 120.300 -0.162 0.000 2.320 93 Y HA 0.570 5.114 4.550 -0.011 0.000 0.334 93 Y C -0.180 175.722 175.900 0.002 0.000 1.055 93 Y CA -0.533 57.571 58.100 0.006 0.000 1.143 93 Y CB 0.996 39.496 38.460 0.066 0.000 1.193 93 Y HN 0.527 nan 8.280 nan 0.000 0.477 94 Y N 1.644 122.200 120.300 0.427 0.000 2.429 94 Y HA 0.567 5.109 4.550 -0.013 0.000 0.342 94 Y C 0.029 176.001 175.900 0.120 0.000 1.004 94 Y CA -1.278 57.010 58.100 0.312 0.000 1.075 94 Y CB 1.421 40.123 38.460 0.402 0.000 1.214 94 Y HN 0.692 nan 8.280 nan 0.000 0.455 95 c N 0.655 119.208 118.600 -0.079 0.000 2.435 95 c HA 1.018 5.577 4.570 -0.017 0.000 0.333 95 c C -0.187 173.655 174.090 -0.414 0.000 1.202 95 c CA -0.835 55.120 56.329 -0.623 0.000 1.830 95 c CB 0.381 42.188 42.510 -1.171 0.000 2.326 95 c HN 1.012 nan 8.230 nan 0.000 0.507 96 A N 2.308 124.787 122.820 -0.569 0.000 2.455 96 A HA 0.703 5.013 4.320 -0.017 0.000 0.300 96 A C -0.756 176.548 177.584 -0.467 0.000 1.040 96 A CA -0.510 51.111 52.037 -0.693 0.000 0.697 96 A CB 1.009 19.139 19.000 -1.449 0.000 1.265 96 A HN 1.027 nan 8.150 nan 0.000 0.407 97 K N 2.051 122.230 120.400 -0.368 0.000 2.249 97 K HA 0.260 4.570 4.320 -0.017 0.000 0.280 97 K C -0.478 176.079 176.600 -0.072 0.000 1.033 97 K CA -0.238 55.862 56.287 -0.311 0.000 0.946 97 K CB 0.219 32.369 32.500 -0.583 0.000 1.005 97 K HN 0.918 nan 8.250 nan 0.000 0.469 98 H N 2.046 121.073 119.070 -0.071 0.000 2.707 98 H HA 0.017 4.563 4.556 -0.016 0.000 0.359 98 H C -1.001 174.467 175.328 0.235 0.000 1.113 98 H CA -0.376 55.728 56.048 0.092 0.000 1.422 98 H CB 0.704 30.559 29.762 0.156 0.000 1.443 98 H HN 0.602 nan 8.280 nan 0.000 0.591 99 W N 1.967 123.354 121.300 0.146 0.000 3.097 99 W HA 0.413 5.062 4.660 -0.018 0.000 0.335 99 W C -0.791 175.734 176.519 0.009 0.000 1.114 99 W CA 0.326 57.734 57.345 0.105 0.000 1.231 99 W CB 1.311 30.794 29.460 0.038 0.000 1.388 99 W HN 0.986 nan 8.180 nan 0.000 0.485 100 G N 2.847 110.986 108.800 -1.102 0.000 2.692 100 G HA2 0.480 4.429 3.960 -0.017 0.000 0.686 100 G HA3 0.480 4.429 3.960 -0.017 0.000 0.686 100 G C 0.208 174.390 174.900 -1.197 0.000 1.243 100 G CA 0.049 44.212 45.100 -1.561 0.000 0.782 100 G HN 2.456 nan 8.290 nan 0.000 0.625 101 G N -0.160 107.707 108.800 -1.555 0.000 2.855 101 G HA2 0.144 4.094 3.960 -0.017 0.000 0.352 101 G HA3 0.144 4.094 3.960 -0.017 0.000 0.352 101 G C 0.367 175.055 174.900 -0.353 0.000 1.415 101 G CA 0.803 45.392 45.100 -0.851 0.000 0.871 101 G HN 2.222 nan 8.290 nan 0.000 0.543 102 Y N -0.665 119.450 120.300 -0.309 0.000 2.439 102 Y HA 0.358 4.897 4.550 -0.018 0.000 0.281 102 Y C 2.707 178.377 175.900 -0.383 0.000 1.145 102 Y CA 1.654 59.527 58.100 -0.379 0.000 1.252 102 Y CB -0.538 37.654 38.460 -0.446 0.000 1.271 102 Y HN 0.510 nan 8.280 nan 0.000 0.516 103 Y N 0.258 120.512 120.300 -0.077 0.000 2.476 103 Y HA 0.286 4.825 4.550 -0.018 0.000 0.283 103 Y C 0.170 175.956 175.900 -0.191 0.000 1.109 103 Y CA 0.468 58.404 58.100 -0.274 0.000 1.246 103 Y CB 0.498 38.731 38.460 -0.378 0.000 1.068 103 Y HN -0.174 nan 8.280 nan 0.000 0.552 104 I N 2.321 122.948 120.570 0.095 0.000 2.447 104 I HA 0.311 4.471 4.170 -0.017 0.000 0.287 104 I C -2.481 173.695 176.117 0.097 0.000 1.023 104 I CA -2.394 58.984 61.300 0.130 0.000 1.083 104 I CB 2.066 40.130 38.000 0.107 0.000 1.245 104 I HN -0.223 nan 8.210 nan 0.000 0.434 105 P HA 0.079 nan 4.420 nan 0.000 0.274 105 P C -0.260 177.121 177.300 0.134 0.000 1.237 105 P CA -0.078 62.988 63.100 -0.057 0.000 0.793 105 P CB 0.942 32.472 31.700 -0.284 0.000 0.977 106 Y N 0.004 120.279 120.300 -0.041 0.000 2.420 106 Y HA 0.282 4.821 4.550 -0.017 0.000 0.292 106 Y C 1.794 177.799 175.900 0.174 0.000 1.119 106 Y CA 0.652 58.780 58.100 0.047 0.000 1.229 106 Y CB -0.509 37.952 38.460 0.002 0.000 1.026 106 Y HN 0.565 nan 8.280 nan 0.000 0.554 107 G N -1.138 107.893 108.800 0.386 0.000 2.430 107 G HA2 0.400 4.350 3.960 -0.017 0.000 0.300 107 G HA3 0.400 4.350 3.960 -0.017 0.000 0.300 107 G C -1.402 173.649 174.900 0.251 0.000 1.330 107 G CA -1.031 44.254 45.100 0.308 0.000 0.813 107 G HN -0.111 nan 8.290 nan 0.000 0.487 108 M N 2.239 121.956 119.600 0.195 0.000 2.131 108 M HA 0.226 4.695 4.480 -0.017 0.000 0.345 108 M C 0.686 177.047 176.300 0.101 0.000 1.060 108 M CA -0.679 54.668 55.300 0.078 0.000 1.011 108 M CB 1.418 33.947 32.600 -0.117 0.000 1.328 108 M HN 0.742 nan 8.290 nan 0.000 0.396 109 D N 0.370 120.787 120.400 0.030 0.000 2.234 109 D HA -0.082 4.548 4.640 -0.017 0.000 0.205 109 D C -0.013 176.096 176.300 -0.320 0.000 0.962 109 D CA 1.390 55.280 54.000 -0.183 0.000 0.855 109 D CB 0.073 40.649 40.800 -0.374 0.000 0.951 109 D HN 0.482 nan 8.370 nan 0.000 0.500 110 H N -2.001 117.024 119.070 -0.075 0.000 2.600 110 H HA 0.477 5.022 4.556 -0.018 0.000 0.357 110 H C -1.220 174.089 175.328 -0.032 0.000 1.106 110 H CA -0.803 55.238 56.048 -0.012 0.000 1.193 110 H CB 1.221 30.898 29.762 -0.141 0.000 1.594 110 H HN -0.067 nan 8.280 nan 0.000 0.526 111 W N 1.100 122.416 121.300 0.026 0.000 2.844 111 W HA 0.567 5.215 4.660 -0.019 0.000 0.340 111 W C 0.555 177.112 176.519 0.062 0.000 1.093 111 W CA -0.866 56.483 57.345 0.007 0.000 1.212 111 W CB 1.421 30.841 29.460 -0.068 0.000 1.422 111 W HN 0.744 nan 8.180 nan 0.000 0.515 112 G N 0.465 109.444 108.800 0.298 0.000 2.616 112 G HA2 0.123 4.072 3.960 -0.017 0.000 0.268 112 G HA3 0.123 4.072 3.960 -0.017 0.000 0.268 112 G C 0.304 175.417 174.900 0.355 0.000 1.213 112 G CA -0.393 44.857 45.100 0.249 0.000 0.926 112 G HN 0.624 nan 8.290 nan 0.000 0.523 113 Q N -0.509 119.436 119.800 0.242 0.000 2.369 113 Q HA 0.200 4.530 4.340 -0.017 0.000 0.206 113 Q C 1.274 177.417 176.000 0.238 0.000 0.963 113 Q CA 0.783 56.724 55.803 0.231 0.000 0.894 113 Q CB -0.003 28.809 28.738 0.122 0.000 0.965 113 Q HN 1.020 nan 8.270 nan 0.000 0.475 114 G N 0.242 109.134 108.800 0.154 0.000 2.675 114 G HA2 -0.177 3.773 3.960 -0.017 0.000 0.686 114 G HA3 -0.177 3.773 3.960 -0.017 0.000 0.686 114 G C -0.808 174.051 174.900 -0.068 0.000 1.215 114 G CA -0.319 44.680 45.100 -0.168 0.000 0.777 114 G HN 0.045 nan 8.290 nan 0.000 0.638 115 T N 0.375 114.902 114.554 -0.044 0.000 2.861 115 T HA 0.714 5.053 4.350 -0.017 0.000 0.287 115 T C 0.333 175.044 174.700 0.018 0.000 1.003 115 T CA 0.367 62.471 62.100 0.006 0.000 0.977 115 T CB 1.153 70.050 68.868 0.048 0.000 0.996 115 T HN 0.977 nan 8.240 nan 0.000 0.448 116 T N 4.127 118.678 114.554 -0.005 0.000 2.749 116 T HA 0.481 4.820 4.350 -0.017 0.000 0.295 116 T C -0.272 174.436 174.700 0.014 0.000 0.936 116 T CA -0.426 61.677 62.100 0.005 0.000 1.060 116 T CB 0.672 69.520 68.868 -0.033 0.000 0.904 116 T HN 0.440 nan 8.240 nan 0.000 0.500 117 V N 4.478 124.439 119.914 0.080 0.000 2.384 117 V HA 0.397 4.506 4.120 -0.017 0.000 0.287 117 V C 0.318 176.446 176.094 0.057 0.000 1.020 117 V CA -0.719 61.608 62.300 0.046 0.000 0.850 117 V CB 1.702 33.546 31.823 0.036 0.000 0.987 117 V HN 0.928 nan 8.190 nan 0.000 0.436 118 T N 4.558 119.114 114.554 0.002 0.000 2.771 118 T HA 0.458 4.798 4.350 -0.017 0.000 0.281 118 T C -0.184 174.546 174.700 0.051 0.000 0.982 118 T CA -0.357 61.757 62.100 0.023 0.000 0.978 118 T CB 1.503 70.331 68.868 -0.066 0.000 0.930 118 T HN 0.330 nan 8.240 nan 0.000 0.447 119 V N 3.660 123.626 119.914 0.087 0.000 2.368 119 V HA 0.674 4.784 4.120 -0.017 0.000 0.266 119 V C 0.265 176.438 176.094 0.131 0.000 1.045 119 V CA -0.265 62.086 62.300 0.085 0.000 0.899 119 V CB 0.666 32.530 31.823 0.068 0.000 1.006 119 V HN 0.945 nan 8.190 nan 0.000 0.470 120 S N 2.866 118.657 115.700 0.152 0.000 2.543 120 S HA 0.327 4.786 4.470 -0.017 0.000 0.274 120 S C 0.706 175.395 174.600 0.148 0.000 1.149 120 S CA 0.095 58.410 58.200 0.192 0.000 0.866 120 S CB 2.079 65.525 63.200 0.410 0.000 1.111 120 S HN 0.915 nan 8.310 nan 0.000 0.457 121 S N 2.251 118.004 115.700 0.089 0.000 2.603 121 S HA 0.429 4.888 4.470 -0.017 0.000 0.220 121 S C 0.913 175.544 174.600 0.051 0.000 0.967 121 S CA 0.265 58.500 58.200 0.057 0.000 0.920 121 S CB -0.317 62.897 63.200 0.022 0.000 0.773 121 S HN 1.166 nan 8.310 nan 0.000 0.529 122 A N 2.220 125.070 122.820 0.050 0.000 2.346 122 A HA 0.623 4.933 4.320 -0.017 0.000 0.252 122 A C 0.667 178.345 177.584 0.156 0.000 1.089 122 A CA -0.157 51.869 52.037 -0.019 0.000 0.797 122 A CB 0.228 18.992 19.000 -0.393 0.000 1.047 122 A HN 0.673 nan 8.150 nan 0.000 0.494 123 S N 0.035 115.807 115.700 0.120 0.000 2.687 123 S HA 0.570 5.030 4.470 -0.017 0.000 0.283 123 S C 0.177 174.955 174.600 0.296 0.000 1.170 123 S CA -0.450 57.855 58.200 0.175 0.000 1.008 123 S CB 0.834 64.093 63.200 0.098 0.000 1.026 123 S HN 0.705 nan 8.310 nan 0.000 0.541 124 T N 1.996 116.700 114.554 0.251 0.000 2.930 124 T HA 0.265 4.604 4.350 -0.017 0.000 0.306 124 T C -0.113 174.748 174.700 0.268 0.000 1.045 124 T CA 0.063 62.334 62.100 0.284 0.000 1.134 124 T CB 0.057 69.025 68.868 0.166 0.000 0.961 124 T HN 0.572 nan 8.240 nan 0.000 0.545 125 K N 1.291 121.897 120.400 0.342 0.000 2.535 125 K HA 0.485 4.795 4.320 -0.017 0.000 0.250 125 K C 0.043 176.806 176.600 0.271 0.000 0.948 125 K CA -0.623 55.815 56.287 0.252 0.000 0.796 125 K CB 1.573 34.195 32.500 0.202 0.000 1.216 125 K HN 0.787 nan 8.250 nan 0.000 0.432 126 G N 3.966 112.890 108.800 0.207 0.000 2.483 126 G HA2 0.279 4.229 3.960 -0.017 0.000 0.248 126 G HA3 0.279 4.229 3.960 -0.017 0.000 0.248 126 G C -2.361 172.562 174.900 0.039 0.000 1.248 126 G CA -0.843 44.350 45.100 0.156 0.000 0.838 126 G HN 0.363 nan 8.290 nan 0.000 0.566 127 P HA 0.214 nan 4.420 nan 0.000 0.274 127 P C -0.346 176.892 177.300 -0.102 0.000 1.231 127 P CA -0.344 62.723 63.100 -0.056 0.000 0.790 127 P CB 1.304 32.888 31.700 -0.194 0.000 0.951 128 S N 0.422 116.036 115.700 -0.143 0.000 2.480 128 S HA 0.374 4.833 4.470 -0.017 0.000 0.286 128 S C -0.087 174.134 174.600 -0.632 0.000 1.180 128 S CA -0.570 57.388 58.200 -0.402 0.000 1.075 128 S CB 0.623 63.566 63.200 -0.427 0.000 0.996 128 S HN 0.189 nan 8.310 nan 0.000 0.487 129 V N 4.690 124.193 119.914 -0.685 0.000 2.384 129 V HA 0.529 4.639 4.120 -0.017 0.000 0.287 129 V C -1.107 174.633 176.094 -0.590 0.000 1.020 129 V CA -0.579 61.425 62.300 -0.492 0.000 0.850 129 V CB 0.543 32.210 31.823 -0.260 0.000 0.987 129 V HN 0.721 nan 8.190 nan 0.000 0.436 130 F N 5.972 125.938 119.950 0.027 0.000 2.495 130 F HA 0.631 5.149 4.527 -0.015 0.000 0.327 130 F C -2.146 173.685 175.800 0.053 0.000 1.103 130 F CA -3.058 54.964 58.000 0.036 0.000 0.949 130 F CB 1.830 40.854 39.000 0.040 0.000 1.142 130 F HN 0.277 nan 8.300 nan 0.000 0.457 131 P HA 0.185 nan 4.420 nan 0.000 0.271 131 P C -0.841 176.570 177.300 0.184 0.000 1.216 131 P CA -0.067 63.148 63.100 0.191 0.000 0.776 131 P CB 1.129 32.924 31.700 0.159 0.000 0.881 132 L N 2.269 123.604 121.223 0.188 0.000 2.321 132 L HA 0.436 4.766 4.340 -0.017 0.000 0.272 132 L C 0.830 177.769 176.870 0.114 0.000 1.050 132 L CA -0.891 54.034 54.840 0.142 0.000 0.893 132 L CB 0.786 42.934 42.059 0.148 0.000 1.272 132 L HN 0.365 nan 8.230 nan 0.000 0.435 133 A N 5.290 128.164 122.820 0.090 0.000 2.477 133 A HA 0.529 4.838 4.320 -0.017 0.000 0.246 133 A C -1.755 175.855 177.584 0.043 0.000 1.078 133 A CA -0.873 51.208 52.037 0.073 0.000 0.770 133 A CB -0.350 18.689 19.000 0.064 0.000 1.011 133 A HN 0.453 nan 8.150 nan 0.000 0.494 143 T N 1.262 115.804 114.554 -0.021 0.000 2.807 143 T HA 0.726 5.066 4.350 -0.017 0.000 0.279 143 T C -0.409 174.267 174.700 -0.041 0.000 0.993 143 T CA 0.312 62.392 62.100 -0.034 0.000 0.970 143 T CB 1.729 70.579 68.868 -0.030 0.000 0.950 143 T HN 0.739 nan 8.240 nan 0.000 0.441 144 A N 2.326 125.107 122.820 -0.066 0.000 2.355 144 A HA 0.887 5.197 4.320 -0.017 0.000 0.317 144 A C -0.279 177.237 177.584 -0.113 0.000 1.094 144 A CA -0.827 51.165 52.037 -0.074 0.000 0.764 144 A CB 1.117 20.073 19.000 -0.073 0.000 1.230 144 A HN 0.984 nan 8.150 nan 0.000 0.448 145 A N 1.656 124.423 122.820 -0.087 0.000 2.301 145 A HA 0.760 5.070 4.320 -0.017 0.000 0.312 145 A C -0.345 177.175 177.584 -0.107 0.000 1.182 145 A CA -0.343 51.635 52.037 -0.099 0.000 0.826 145 A CB 0.158 19.136 19.000 -0.037 0.000 1.134 145 A HN 1.927 nan 8.150 nan 0.000 0.501 146 L N -0.068 121.053 121.223 -0.169 0.000 2.341 146 L HA 1.090 5.420 4.340 -0.017 0.000 0.254 146 L C -0.009 176.823 176.870 -0.062 0.000 1.040 146 L CA -0.205 54.572 54.840 -0.104 0.000 0.837 146 L CB 1.713 43.686 42.059 -0.142 0.000 1.425 146 L HN 1.078 nan 8.230 nan 0.000 0.414 147 G N -1.199 107.701 108.800 0.166 0.000 2.619 147 G HA2 0.598 4.548 3.960 -0.017 0.000 0.305 147 G HA3 0.598 4.548 3.960 -0.017 0.000 0.305 147 G C -2.033 173.166 174.900 0.498 0.000 1.330 147 G CA -0.526 44.821 45.100 0.412 0.000 0.789 147 G HN 0.801 nan 8.290 nan 0.000 0.487 148 c N -0.348 118.512 118.600 0.434 0.000 2.535 148 c HA 0.652 5.212 4.570 -0.017 0.000 0.319 148 c C -0.572 173.633 174.090 0.192 0.000 1.171 148 c CA -0.585 55.873 56.329 0.215 0.000 1.394 148 c CB 0.751 43.264 42.510 0.006 0.000 1.990 148 c HN 0.740 nan 8.230 nan 0.000 0.466 149 L N 4.866 126.201 121.223 0.186 0.000 2.255 149 L HA 0.606 4.936 4.340 -0.017 0.000 0.289 149 L C -0.457 176.493 176.870 0.133 0.000 1.046 149 L CA 0.232 55.193 54.840 0.201 0.000 0.816 149 L CB 0.923 43.152 42.059 0.284 0.000 1.197 149 L HN 0.529 nan 8.230 nan 0.000 0.427 150 V N 5.898 125.879 119.914 0.112 0.000 2.288 150 V HA 0.421 4.530 4.120 -0.017 0.000 0.266 150 V C 0.134 176.338 176.094 0.182 0.000 1.048 150 V CA -0.592 61.738 62.300 0.049 0.000 0.842 150 V CB 0.526 32.343 31.823 -0.010 0.000 1.064 150 V HN 0.745 nan 8.190 nan 0.000 0.472 151 K N 2.900 123.389 120.400 0.149 0.000 2.316 151 K HA 0.501 4.811 4.320 -0.017 0.000 0.251 151 K C -0.825 175.897 176.600 0.204 0.000 0.934 151 K CA -0.542 55.877 56.287 0.218 0.000 0.802 151 K CB 1.219 33.882 32.500 0.272 0.000 1.171 151 K HN 0.557 nan 8.250 nan 0.000 0.426 152 D N 2.129 122.626 120.400 0.162 0.000 2.848 152 D HA -0.208 4.422 4.640 -0.017 0.000 0.245 152 D C -1.355 175.033 176.300 0.146 0.000 1.122 152 D CA 1.290 55.348 54.000 0.096 0.000 0.769 152 D CB -1.401 39.456 40.800 0.095 0.000 1.025 152 D HN 0.512 nan 8.370 nan 0.000 0.423 153 Y N -1.446 118.893 120.300 0.065 0.000 2.602 153 Y HA 0.827 5.365 4.550 -0.021 0.000 0.342 153 Y C -1.112 174.946 175.900 0.264 0.000 1.029 153 Y CA -1.764 56.342 58.100 0.009 0.000 1.080 153 Y CB 1.667 39.941 38.460 -0.310 0.000 1.284 153 Y HN -0.024 nan 8.280 nan 0.000 0.485 154 F N 2.845 122.932 119.950 0.228 0.000 2.654 154 F HA 0.653 5.170 4.527 -0.018 0.000 0.314 154 F C -3.120 172.932 175.800 0.420 0.000 1.116 154 F CA -1.986 56.193 58.000 0.299 0.000 1.017 154 F CB 2.253 41.342 39.000 0.149 0.000 1.285 154 F HN 0.449 nan 8.300 nan 0.000 0.448 155 P HA 0.268 nan 4.420 nan 0.000 0.310 155 P C -0.946 176.363 177.300 0.015 0.000 1.309 155 P CA -0.274 62.443 63.100 -0.639 0.000 0.769 155 P CB 0.995 32.160 31.700 -0.890 0.000 1.327 156 E N 0.209 120.282 120.200 -0.212 0.000 2.422 156 E HA 0.149 4.489 4.350 -0.017 0.000 0.260 156 E C -1.828 174.746 176.600 -0.042 0.000 1.108 156 E CA -0.767 55.562 56.400 -0.119 0.000 0.943 156 E CB -0.501 29.000 29.700 -0.332 0.000 0.961 156 E HN 0.419 nan 8.360 nan 0.000 0.443 157 P HA 0.289 nan 4.420 nan 0.000 0.287 157 P C -0.728 176.591 177.300 0.031 0.000 1.290 157 P CA -0.622 62.478 63.100 0.001 0.000 0.889 157 P CB 1.213 32.897 31.700 -0.028 0.000 1.190 158 V N 0.668 120.522 119.914 -0.099 0.000 2.630 158 V HA 0.511 4.620 4.120 -0.017 0.000 0.305 158 V C 0.550 176.579 176.094 -0.107 0.000 1.046 158 V CA -0.226 61.959 62.300 -0.190 0.000 0.934 158 V CB 1.696 33.188 31.823 -0.551 0.000 1.003 158 V HN 0.845 nan 8.190 nan 0.000 0.451 159 T N 2.019 116.518 114.554 -0.091 0.000 2.823 159 T HA 0.776 5.116 4.350 -0.017 0.000 0.279 159 T C -0.948 173.700 174.700 -0.085 0.000 0.998 159 T CA -0.587 61.474 62.100 -0.065 0.000 0.994 159 T CB 1.532 70.372 68.868 -0.046 0.000 0.960 159 T HN 0.344 nan 8.240 nan 0.000 0.448 160 V N 3.631 123.506 119.914 -0.065 0.000 2.540 160 V HA 0.780 4.890 4.120 -0.017 0.000 0.302 160 V C 0.185 176.236 176.094 -0.071 0.000 1.035 160 V CA -0.701 61.536 62.300 -0.104 0.000 0.873 160 V CB 1.637 33.413 31.823 -0.078 0.000 0.992 160 V HN 1.279 nan 8.190 nan 0.000 0.428 161 S N 2.733 118.345 115.700 -0.146 0.000 2.704 161 S HA 0.839 5.298 4.470 -0.017 0.000 0.296 161 S C -1.816 172.657 174.600 -0.212 0.000 1.138 161 S CA -0.789 57.379 58.200 -0.054 0.000 0.875 161 S CB 2.012 65.206 63.200 -0.010 0.000 1.151 161 S HN 0.524 nan 8.310 nan 0.000 0.500 162 W N 0.688 121.998 121.300 0.018 0.000 2.683 162 W HA 0.545 5.197 4.660 -0.014 0.000 0.329 162 W C -0.402 176.143 176.519 0.044 0.000 1.037 162 W CA -0.240 57.132 57.345 0.045 0.000 1.232 162 W CB 1.016 30.513 29.460 0.063 0.000 1.390 162 W HN 0.838 nan 8.180 nan 0.000 0.465 163 N N 1.996 120.837 118.700 0.236 0.000 2.714 163 N HA -0.229 4.500 4.740 -0.017 0.000 0.253 163 N C 0.160 175.714 175.510 0.073 0.000 1.024 163 N CA 1.600 54.730 53.050 0.133 0.000 0.726 163 N CB -1.658 36.914 38.487 0.142 0.000 0.908 163 N HN 0.526 nan 8.380 nan 0.000 0.542 164 S N -2.441 113.281 115.700 0.037 0.000 3.533 164 S HA -0.153 4.307 4.470 -0.017 0.000 0.347 164 S C 1.416 176.033 174.600 0.028 0.000 1.101 164 S CA 1.850 60.058 58.200 0.014 0.000 1.009 164 S CB -1.510 61.692 63.200 0.004 0.000 0.916 164 S HN 1.646 nan 8.310 nan 0.000 0.496 165 G N -0.470 108.363 108.800 0.056 0.000 2.195 165 G HA2 -0.183 3.767 3.960 -0.017 0.000 0.246 165 G HA3 -0.183 3.767 3.960 -0.017 0.000 0.246 165 G C 0.936 175.873 174.900 0.061 0.000 0.984 165 G CA 0.913 46.048 45.100 0.058 0.000 0.633 165 G HN 1.685 nan 8.290 nan 0.000 0.525 166 A N -0.880 121.978 122.820 0.063 0.000 2.019 166 A HA 0.465 4.775 4.320 -0.017 0.000 0.219 166 A C 1.219 178.843 177.584 0.067 0.000 1.164 166 A CA 1.714 53.782 52.037 0.052 0.000 0.644 166 A CB -0.001 19.024 19.000 0.041 0.000 0.805 166 A HN 1.189 nan 8.150 nan 0.000 0.449 167 L N -0.669 120.620 121.223 0.111 0.000 2.265 167 L HA 0.528 4.858 4.340 -0.017 0.000 0.289 167 L C 0.684 177.606 176.870 0.086 0.000 1.033 167 L CA 0.551 55.458 54.840 0.112 0.000 0.814 167 L CB 1.484 43.657 42.059 0.190 0.000 1.203 167 L HN 0.136 nan 8.230 nan 0.000 0.423 168 T N 0.504 115.071 114.554 0.022 0.000 3.177 168 T HA 0.161 4.500 4.350 -0.017 0.000 0.262 168 T C 0.397 175.058 174.700 -0.064 0.000 0.959 168 T CA 0.045 62.142 62.100 -0.004 0.000 0.996 168 T CB 0.348 69.218 68.868 0.003 0.000 1.185 168 T HN 0.468 nan 8.240 nan 0.000 0.486 169 S N 0.910 116.570 115.700 -0.067 0.000 2.510 169 S HA 0.454 4.913 4.470 -0.017 0.000 0.279 169 S C 1.205 175.713 174.600 -0.154 0.000 1.284 169 S CA 0.644 58.785 58.200 -0.097 0.000 1.059 169 S CB 0.637 63.799 63.200 -0.064 0.000 0.901 169 S HN 0.796 nan 8.310 nan 0.000 0.491 170 G N 2.205 110.874 108.800 -0.218 0.000 2.141 170 G HA2 -0.212 3.737 3.960 -0.017 0.000 0.242 170 G HA3 -0.212 3.737 3.960 -0.017 0.000 0.242 170 G C -0.016 174.638 174.900 -0.411 0.000 0.982 170 G CA -0.097 44.835 45.100 -0.280 0.000 0.662 170 G HN 0.686 nan 8.290 nan 0.000 0.527 171 V N 2.428 122.089 119.914 -0.421 0.000 2.439 171 V HA 0.553 4.663 4.120 -0.017 0.000 0.282 171 V C -0.001 175.786 176.094 -0.511 0.000 1.039 171 V CA -0.699 61.379 62.300 -0.370 0.000 0.913 171 V CB 1.434 33.164 31.823 -0.156 0.000 0.983 171 V HN 0.346 nan 8.190 nan 0.000 0.460 172 H N 2.402 121.390 119.070 -0.136 0.000 2.800 172 H HA 0.374 4.920 4.556 -0.018 0.000 0.322 172 H C -0.401 174.778 175.328 -0.249 0.000 0.979 172 H CA -0.409 55.473 56.048 -0.276 0.000 1.277 172 H CB 1.834 31.322 29.762 -0.457 0.000 1.484 172 H HN 0.522 nan 8.280 nan 0.000 0.512 173 T N 4.918 119.430 114.554 -0.069 0.000 2.743 173 T HA 0.276 4.616 4.350 -0.017 0.000 0.292 173 T C 0.341 175.011 174.700 -0.051 0.000 0.972 173 T CA -0.445 61.676 62.100 0.035 0.000 0.967 173 T CB 0.142 69.066 68.868 0.093 0.000 0.926 173 T HN 0.175 nan 8.240 nan 0.000 0.459 174 F N 3.931 123.960 119.950 0.131 0.000 2.389 174 F HA 0.364 4.880 4.527 -0.018 0.000 0.337 174 F C -1.613 174.246 175.800 0.098 0.000 1.112 174 F CA -2.331 55.731 58.000 0.104 0.000 1.192 174 F CB 0.199 39.255 39.000 0.094 0.000 1.185 174 F HN 0.343 nan 8.300 nan 0.000 0.552 175 P HA 0.066 nan 4.420 nan 0.000 0.264 175 P C -0.778 176.653 177.300 0.218 0.000 1.183 175 P CA -0.133 63.080 63.100 0.189 0.000 0.763 175 P CB 0.295 32.090 31.700 0.158 0.000 0.807 176 A N 3.250 126.187 122.820 0.195 0.000 2.425 176 A HA 0.346 4.656 4.320 -0.017 0.000 0.242 176 A C -0.111 177.619 177.584 0.243 0.000 1.077 176 A CA -0.048 52.132 52.037 0.239 0.000 0.781 176 A CB 0.146 19.288 19.000 0.237 0.000 1.020 176 A HN 0.387 nan 8.150 nan 0.000 0.494 177 V N 2.291 122.346 119.914 0.234 0.000 2.555 177 V HA 0.342 4.452 4.120 -0.017 0.000 0.302 177 V C -0.412 175.755 176.094 0.121 0.000 1.038 177 V CA -0.626 61.776 62.300 0.170 0.000 0.887 177 V CB 1.494 33.370 31.823 0.089 0.000 0.991 177 V HN 0.811 nan 8.190 nan 0.000 0.434 178 L N 5.059 126.296 121.223 0.024 0.000 2.281 178 L HA 0.433 4.762 4.340 -0.017 0.000 0.285 178 L C 0.239 177.014 176.870 -0.158 0.000 1.074 178 L CA 0.616 55.308 54.840 -0.246 0.000 0.817 178 L CB 0.915 42.784 42.059 -0.316 0.000 1.168 178 L HN 0.727 nan 8.230 nan 0.000 0.434 179 Q N 1.754 121.444 119.800 -0.184 0.000 2.249 179 Q HA 0.259 4.589 4.340 -0.017 0.000 0.226 179 Q C 1.204 177.130 176.000 -0.124 0.000 0.983 179 Q CA 0.206 55.940 55.803 -0.115 0.000 0.930 179 Q CB 1.065 29.748 28.738 -0.091 0.000 1.193 179 Q HN 0.816 nan 8.270 nan 0.000 0.508 180 S N -0.682 114.965 115.700 -0.087 0.000 2.423 180 S HA -0.172 4.288 4.470 -0.017 0.000 0.231 180 S C 1.844 176.386 174.600 -0.096 0.000 1.014 180 S CA 1.224 59.375 58.200 -0.082 0.000 0.965 180 S CB -0.393 62.772 63.200 -0.057 0.000 0.785 180 S HN 0.671 nan 8.310 nan 0.000 0.495 181 S N 1.105 116.746 115.700 -0.099 0.000 2.469 181 S HA 0.232 4.691 4.470 -0.017 0.000 0.238 181 S C 1.784 176.283 174.600 -0.169 0.000 0.998 181 S CA 0.891 59.025 58.200 -0.111 0.000 0.957 181 S CB -1.141 62.006 63.200 -0.088 0.000 0.764 181 S HN 1.608 nan 8.310 nan 0.000 0.514 182 G N 0.283 108.957 108.800 -0.211 0.000 2.157 182 G HA2 -0.203 3.747 3.960 -0.017 0.000 0.248 182 G HA3 -0.203 3.747 3.960 -0.017 0.000 0.248 182 G C -0.119 174.550 174.900 -0.385 0.000 0.979 182 G CA 0.299 45.213 45.100 -0.310 0.000 0.650 182 G HN 0.558 nan 8.290 nan 0.000 0.529 183 L N -0.503 120.550 121.223 -0.283 0.000 2.334 183 L HA 0.727 5.056 4.340 -0.017 0.000 0.272 183 L C 0.399 177.078 176.870 -0.320 0.000 1.020 183 L CA -1.522 53.189 54.840 -0.215 0.000 0.812 183 L CB 1.035 43.036 42.059 -0.097 0.000 1.264 183 L HN 0.057 nan 8.230 nan 0.000 0.439 184 Y N 0.173 120.255 120.300 -0.364 0.000 2.403 184 Y HA 0.518 5.056 4.550 -0.019 0.000 0.323 184 Y C 0.456 176.081 175.900 -0.458 0.000 1.226 184 Y CA -0.142 57.647 58.100 -0.519 0.000 1.235 184 Y CB 1.978 39.872 38.460 -0.944 0.000 1.248 184 Y HN 0.502 nan 8.280 nan 0.000 0.489 185 S N 2.546 118.277 115.700 0.051 0.000 2.533 185 S HA 0.793 5.252 4.470 -0.017 0.000 0.271 185 S C -2.014 172.737 174.600 0.253 0.000 1.143 185 S CA -0.634 57.682 58.200 0.194 0.000 0.891 185 S CB 0.739 64.013 63.200 0.124 0.000 1.105 185 S HN 0.677 nan 8.310 nan 0.000 0.468 186 L N 1.208 122.608 121.223 0.295 0.000 2.568 186 L HA 0.997 5.327 4.340 -0.017 0.000 0.257 186 L C -0.765 176.243 176.870 0.230 0.000 1.024 186 L CA -0.491 54.505 54.840 0.261 0.000 0.854 186 L CB 1.375 43.609 42.059 0.292 0.000 1.460 186 L HN 0.746 nan 8.230 nan 0.000 0.409 187 S N 0.154 116.013 115.700 0.265 0.000 2.542 187 S HA 0.879 5.339 4.470 -0.017 0.000 0.293 187 S C -0.737 174.114 174.600 0.419 0.000 1.089 187 S CA -0.322 58.049 58.200 0.285 0.000 0.961 187 S CB 1.677 65.002 63.200 0.208 0.000 1.062 187 S HN 1.107 nan 8.310 nan 0.000 0.483 188 S N 1.159 117.090 115.700 0.385 0.000 2.473 188 S HA 0.737 5.197 4.470 -0.017 0.000 0.307 188 S C -0.593 174.314 174.600 0.512 0.000 1.094 188 S CA -0.450 58.024 58.200 0.457 0.000 1.070 188 S CB 0.706 64.190 63.200 0.473 0.000 1.019 188 S HN 1.570 nan 8.310 nan 0.000 0.480 189 V N 2.620 122.754 119.914 0.368 0.000 2.864 189 V HA 0.970 5.080 4.120 -0.017 0.000 0.314 189 V C -0.605 175.396 176.094 -0.154 0.000 1.073 189 V CA -0.678 61.718 62.300 0.160 0.000 0.956 189 V CB 1.489 33.449 31.823 0.228 0.000 1.023 189 V HN 0.641 nan 8.190 nan 0.000 0.435 190 V N 2.403 122.042 119.914 -0.459 0.000 2.876 190 V HA 0.711 4.821 4.120 -0.017 0.000 0.312 190 V C -0.069 175.787 176.094 -0.396 0.000 1.085 190 V CA 0.096 62.049 62.300 -0.579 0.000 0.945 190 V CB 2.630 33.820 31.823 -1.055 0.000 1.017 190 V HN 1.184 nan 8.190 nan 0.000 0.428 191 T N 5.570 119.951 114.554 -0.288 0.000 2.767 191 T HA 0.679 5.019 4.350 -0.017 0.000 0.284 191 T C -0.565 173.996 174.700 -0.231 0.000 0.973 191 T CA -0.121 61.856 62.100 -0.205 0.000 0.996 191 T CB 1.120 69.925 68.868 -0.104 0.000 0.927 191 T HN 1.115 nan 8.240 nan 0.000 0.456 192 V N 2.114 121.888 119.914 -0.233 0.000 3.114 192 V HA 0.789 4.899 4.120 -0.017 0.000 0.308 192 V C -3.097 172.930 176.094 -0.112 0.000 1.168 192 V CA -3.269 58.906 62.300 -0.208 0.000 1.015 192 V CB 1.787 33.351 31.823 -0.432 0.000 1.050 192 V HN 0.479 nan 8.190 nan 0.000 0.433 193 P HA 0.279 nan 4.420 nan 0.000 0.268 193 P C 0.776 178.074 177.300 -0.004 0.000 1.204 193 P CA 0.228 63.321 63.100 -0.011 0.000 0.768 193 P CB 0.955 32.666 31.700 0.019 0.000 0.842 194 S N 1.519 117.214 115.700 -0.008 0.000 2.399 194 S HA -0.168 4.292 4.470 -0.017 0.000 0.231 194 S C 1.858 176.472 174.600 0.023 0.000 1.022 194 S CA 1.726 59.927 58.200 0.001 0.000 0.983 194 S CB -0.956 62.243 63.200 -0.002 0.000 0.803 194 S HN 0.661 nan 8.310 nan 0.000 0.480 195 S N 2.638 118.353 115.700 0.025 0.000 2.400 195 S HA -0.139 4.320 4.470 -0.017 0.000 0.232 195 S C 1.930 176.559 174.600 0.050 0.000 1.025 195 S CA 1.267 59.486 58.200 0.031 0.000 0.993 195 S CB -0.817 62.397 63.200 0.024 0.000 0.808 195 S HN 0.674 nan 8.310 nan 0.000 0.478 196 S N 1.233 116.978 115.700 0.075 0.000 2.522 196 S HA 0.153 4.612 4.470 -0.017 0.000 0.227 196 S C 1.569 176.267 174.600 0.164 0.000 0.986 196 S CA 0.125 58.396 58.200 0.118 0.000 0.929 196 S CB -0.549 62.759 63.200 0.181 0.000 0.769 196 S HN 0.276 nan 8.310 nan 0.000 0.529 197 L N 2.138 123.445 121.223 0.140 0.000 2.131 197 L HA 0.152 4.481 4.340 -0.017 0.000 0.210 197 L C 2.580 179.516 176.870 0.110 0.000 1.092 197 L CA 1.540 56.469 54.840 0.148 0.000 0.759 197 L CB -1.469 40.639 42.059 0.082 0.000 0.903 197 L HN 0.533 nan 8.230 nan 0.000 0.435 198 G N -2.090 106.754 108.800 0.073 0.000 2.453 198 G HA2 -0.143 3.807 3.960 -0.017 0.000 0.215 198 G HA3 -0.143 3.807 3.960 -0.017 0.000 0.215 198 G C 1.621 176.545 174.900 0.039 0.000 1.147 198 G CA 1.042 46.173 45.100 0.050 0.000 0.802 198 G HN 0.456 nan 8.290 nan 0.000 0.535 199 T N -1.938 112.639 114.554 0.037 0.000 2.904 199 T HA 0.150 4.490 4.350 -0.017 0.000 0.243 199 T C 1.211 175.899 174.700 -0.020 0.000 1.024 199 T CA 0.426 62.532 62.100 0.011 0.000 1.158 199 T CB -0.126 68.748 68.868 0.010 0.000 0.867 199 T HN 0.245 nan 8.240 nan 0.000 0.429 200 Q N 2.327 122.103 119.800 -0.041 0.000 2.235 200 Q HA 0.457 4.787 4.340 -0.017 0.000 0.250 200 Q C -0.375 175.461 176.000 -0.274 0.000 0.909 200 Q CA -0.636 55.053 55.803 -0.191 0.000 0.910 200 Q CB 1.376 29.927 28.738 -0.311 0.000 1.223 200 Q HN 0.550 nan 8.270 nan 0.000 0.432 201 T N 1.260 115.641 114.554 -0.288 0.000 2.882 201 T HA 0.405 4.744 4.350 -0.017 0.000 0.287 201 T C -1.012 173.452 174.700 -0.393 0.000 0.992 201 T CA -0.288 61.691 62.100 -0.202 0.000 1.076 201 T CB 0.439 69.266 68.868 -0.068 0.000 0.961 201 T HN 0.464 nan 8.240 nan 0.000 0.490 202 Y N 2.495 122.869 120.300 0.124 0.000 2.326 202 Y HA 0.603 5.142 4.550 -0.018 0.000 0.331 202 Y C -0.009 176.041 175.900 0.249 0.000 0.962 202 Y CA -1.207 57.024 58.100 0.218 0.000 1.167 202 Y CB 1.383 39.980 38.460 0.227 0.000 1.148 202 Y HN 0.606 nan 8.280 nan 0.000 0.463 203 I N 4.040 124.805 120.570 0.324 0.000 2.406 203 I HA 0.373 4.532 4.170 -0.017 0.000 0.290 203 I C -0.545 175.533 176.117 -0.065 0.000 0.999 203 I CA -0.863 60.507 61.300 0.116 0.000 1.124 203 I CB 1.171 39.191 38.000 0.035 0.000 1.289 203 I HN 0.675 nan 8.210 nan 0.000 0.441 204 c N 3.095 121.426 118.600 -0.447 0.000 2.307 204 c HA 0.571 5.131 4.570 -0.017 0.000 0.340 204 c C -0.177 173.619 174.090 -0.490 0.000 1.275 204 c CA -0.872 54.871 56.329 -0.977 0.000 1.811 204 c CB -0.701 40.847 42.510 -1.603 0.000 2.372 204 c HN 0.798 nan 8.230 nan 0.000 0.531 205 N N 2.444 120.902 118.700 -0.404 0.000 2.485 205 N HA 0.523 5.252 4.740 -0.017 0.000 0.243 205 N C -0.910 174.464 175.510 -0.227 0.000 0.987 205 N CA -0.427 52.482 53.050 -0.235 0.000 0.940 205 N CB 1.553 39.951 38.487 -0.148 0.000 1.122 205 N HN 0.638 nan 8.380 nan 0.000 0.509 206 V N 2.105 121.899 119.914 -0.200 0.000 2.398 206 V HA 0.393 4.503 4.120 -0.017 0.000 0.286 206 V C -0.248 175.771 176.094 -0.126 0.000 1.026 206 V CA -0.735 61.459 62.300 -0.177 0.000 0.868 206 V CB 1.244 32.950 31.823 -0.195 0.000 0.982 206 V HN 0.667 nan 8.190 nan 0.000 0.443 207 N N 2.236 120.872 118.700 -0.107 0.000 2.296 207 N HA 0.361 5.091 4.740 -0.017 0.000 0.294 207 N C -1.001 174.488 175.510 -0.035 0.000 1.033 207 N CA -0.527 52.483 53.050 -0.068 0.000 0.839 207 N CB 1.276 39.725 38.487 -0.064 0.000 1.395 207 N HN 0.811 nan 8.380 nan 0.000 0.479 208 H N 3.717 122.704 119.070 -0.138 0.000 2.854 208 H HA 0.244 4.797 4.556 -0.006 0.000 0.275 208 H C 0.057 175.335 175.328 -0.084 0.000 1.198 208 H CA -0.332 55.631 56.048 -0.142 0.000 1.489 208 H CB 0.823 30.485 29.762 -0.167 0.000 1.519 208 H HN 0.600 nan 8.280 nan 0.000 0.503 209 K N 2.732 122.962 120.400 -0.284 0.000 2.057 209 K HA -0.054 4.256 4.320 -0.017 0.000 0.207 209 K C -1.065 175.352 176.600 -0.305 0.000 1.049 209 K CA 1.059 57.206 56.287 -0.233 0.000 0.931 209 K CB -0.584 31.826 32.500 -0.150 0.000 0.714 209 K HN 0.445 nan 8.250 nan 0.000 0.440 210 P HA -0.133 nan 4.420 nan 0.000 0.219 210 P C 1.076 178.239 177.300 -0.228 0.000 1.146 210 P CA 1.407 64.305 63.100 -0.336 0.000 0.808 210 P CB 0.058 31.552 31.700 -0.343 0.000 0.779 211 S N -3.045 112.492 115.700 -0.272 0.000 2.540 211 S HA 0.137 4.596 4.470 -0.017 0.000 0.218 211 S C 0.682 175.270 174.600 -0.021 0.000 0.977 211 S CA -0.215 57.974 58.200 -0.017 0.000 0.918 211 S CB -1.033 62.285 63.200 0.197 0.000 0.806 211 S HN -0.077 nan 8.310 nan 0.000 0.496 212 N N 1.354 120.007 118.700 -0.079 0.000 2.721 212 N HA -0.123 4.607 4.740 -0.017 0.000 0.249 212 N C -0.987 174.512 175.510 -0.019 0.000 1.072 212 N CA 1.227 54.247 53.050 -0.049 0.000 0.710 212 N CB -1.935 36.532 38.487 -0.033 0.000 0.993 212 N HN 0.551 nan 8.380 nan 0.000 0.547 213 T N 0.696 115.252 114.554 0.003 0.000 2.837 213 T HA 0.447 4.787 4.350 -0.017 0.000 0.285 213 T C 0.352 175.044 174.700 -0.013 0.000 0.984 213 T CA -0.257 61.852 62.100 0.015 0.000 1.049 213 T CB 1.726 70.631 68.868 0.061 0.000 0.947 213 T HN 0.029 nan 8.240 nan 0.000 0.472 214 K N 2.420 122.802 120.400 -0.030 0.000 2.601 214 K HA 0.559 4.868 4.320 -0.017 0.000 0.249 214 K C -1.519 175.046 176.600 -0.059 0.000 0.966 214 K CA -0.583 55.676 56.287 -0.048 0.000 0.827 214 K CB 1.972 34.446 32.500 -0.044 0.000 1.178 214 K HN 0.322 nan 8.250 nan 0.000 0.437 215 V N 2.419 122.284 119.914 -0.082 0.000 2.604 215 V HA 0.357 4.467 4.120 -0.017 0.000 0.305 215 V C -0.822 175.207 176.094 -0.108 0.000 1.043 215 V CA -0.933 61.311 62.300 -0.093 0.000 0.888 215 V CB 1.977 33.729 31.823 -0.118 0.000 0.995 215 V HN 0.649 nan 8.190 nan 0.000 0.429 216 D N 3.365 123.711 120.400 -0.090 0.000 2.425 216 D HA 0.455 5.085 4.640 -0.017 0.000 0.240 216 D C -0.456 175.795 176.300 -0.082 0.000 1.080 216 D CA -0.533 53.409 54.000 -0.097 0.000 0.836 216 D CB 2.165 42.925 40.800 -0.067 0.000 1.125 216 D HN 0.367 nan 8.370 nan 0.000 0.525 217 K N 1.908 122.245 120.400 -0.106 0.000 2.394 217 K HA 0.252 4.561 4.320 -0.017 0.000 0.260 217 K C -0.457 176.135 176.600 -0.015 0.000 0.967 217 K CA -0.611 55.641 56.287 -0.059 0.000 0.855 217 K CB 0.779 33.237 32.500 -0.070 0.000 1.101 217 K HN 0.035 nan 8.250 nan 0.000 0.433 218 K N 2.379 122.797 120.400 0.030 0.000 2.416 218 K HA 0.159 4.468 4.320 -0.017 0.000 0.283 218 K C -0.639 176.035 176.600 0.124 0.000 1.037 218 K CA -0.305 56.032 56.287 0.083 0.000 0.995 218 K CB 0.831 33.371 32.500 0.066 0.000 0.938 218 K HN 0.241 nan 8.250 nan 0.000 0.475 219 V N 4.299 124.335 119.914 0.204 0.000 2.275 219 V HA 0.135 4.244 4.120 -0.017 0.000 0.272 219 V C -0.152 176.065 176.094 0.204 0.000 1.028 219 V CA -0.660 61.773 62.300 0.222 0.000 0.810 219 V CB 0.558 32.578 31.823 0.328 0.000 1.043 219 V HN 0.724 nan 8.190 nan 0.000 0.453 220 E N 4.932 125.219 120.200 0.146 0.000 2.250 220 E HA 0.474 4.814 4.350 -0.017 0.000 0.269 220 E C -2.273 174.386 176.600 0.099 0.000 1.018 220 E CA -1.710 54.763 56.400 0.122 0.000 0.873 220 E CB 0.987 30.742 29.700 0.091 0.000 1.134 220 E HN 0.435 nan 8.360 nan 0.000 0.403 221 P HA 0.000 nan 4.420 nan 0.000 0.216 221 P CA 0.000 63.136 63.100 0.060 0.000 0.800 221 P CB 0.000 31.732 31.700 0.053 0.000 0.726