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 2pq0_1_B DATA FIRST_RESID 2 DATA SEQUENCE GRKIVFFDID GTLLDEQKQL PLSTIEAVRR LKQSGVYVAI ATGRAPFXFE DATA SEQUENCE HVRKQLGIDS FVSFNGQYVV FEGNVLYKQP LRREKVRALT EEAHKNGHPL DATA SEQUENCE VFXDAEKXRA SIGDHPHIHV SXASLKFAHP PVDPLYYENK DIYQALLFCR DATA SEQUENCE AEEEEPYVRN YPEFRFVRWH DVSTDVLPAG GSKAEGIRXX IEKLGIDKKD DATA SEQUENCE VYAFGDGLND IEXLSFVGTG VAXGNAHEEV KRVADFVTKP VDKEGIWYGL DATA SEQUENCE KQLQLI 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 2 G HA2 0.000 nan 3.960 nan 0.000 0.244 2 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 2 G C 0.000 174.880 174.900 -0.034 0.000 0.946 2 G CA 0.000 45.090 45.100 -0.017 0.000 0.502 3 R N 0.368 120.845 120.500 -0.039 0.000 2.531 3 R HA 0.493 4.833 4.340 0.001 0.000 0.273 3 R C -0.389 175.887 176.300 -0.040 0.000 1.070 3 R CA -0.167 55.871 56.100 -0.103 0.000 1.112 3 R CB 1.220 31.419 30.300 -0.169 0.000 1.049 3 R HN 0.460 nan 8.270 nan 0.000 0.508 4 K N 1.172 121.533 120.400 -0.066 0.000 2.208 4 K HA 0.576 4.896 4.320 0.001 0.000 0.247 4 K C -0.455 176.180 176.600 0.059 0.000 0.953 4 K CA -0.632 55.688 56.287 0.054 0.000 0.837 4 K CB 2.064 34.605 32.500 0.068 0.000 1.131 4 K HN 0.433 nan 8.250 nan 0.000 0.431 5 I N 1.038 121.703 120.570 0.158 0.000 2.722 5 I HA 0.378 4.549 4.170 0.001 0.000 0.295 5 I C -1.688 174.472 176.117 0.071 0.000 1.161 5 I CA -1.037 60.319 61.300 0.093 0.000 1.032 5 I CB 1.911 39.955 38.000 0.073 0.000 1.244 5 I HN 0.277 nan 8.210 nan 0.000 0.421 6 V N 6.986 126.834 119.914 -0.110 0.000 2.487 6 V HA 0.467 4.588 4.120 0.001 0.000 0.298 6 V C -0.807 175.005 176.094 -0.470 0.000 1.028 6 V CA -0.454 61.747 62.300 -0.165 0.000 0.860 6 V CB 1.556 33.255 31.823 -0.207 0.000 0.991 6 V HN 0.447 nan 8.190 nan 0.000 0.427 7 F N 4.306 124.124 119.950 -0.219 0.000 2.421 7 F HA 0.743 5.271 4.527 0.000 0.000 0.337 7 F C -0.286 175.314 175.800 -0.335 0.000 1.105 7 F CA -0.450 57.461 58.000 -0.148 0.000 1.049 7 F CB 1.500 40.507 39.000 0.012 0.000 1.139 7 F HN 0.294 nan 8.300 nan 0.000 0.479 8 F N 0.947 121.076 119.950 0.298 0.000 2.540 8 F HA 0.321 4.848 4.527 0.000 0.000 0.317 8 F C -0.131 175.749 175.800 0.133 0.000 1.104 8 F CA -1.120 56.999 58.000 0.198 0.000 0.913 8 F CB 1.557 40.602 39.000 0.075 0.000 1.170 8 F HN 0.322 nan 8.300 nan 0.000 0.450 9 D N 1.264 121.847 120.400 0.303 0.000 2.340 9 D HA 0.448 5.088 4.640 0.001 0.000 0.251 9 D C 0.893 177.250 176.300 0.095 0.000 1.080 9 D CA -0.128 53.952 54.000 0.135 0.000 0.971 9 D CB 1.081 41.949 40.800 0.114 0.000 1.137 9 D HN 0.438 nan 8.370 nan 0.000 0.475 10 I N -0.119 120.442 120.570 -0.015 0.000 2.260 10 I HA 0.001 4.172 4.170 0.001 0.000 0.237 10 I C 0.325 176.445 176.117 0.005 0.000 1.075 10 I CA 0.371 61.653 61.300 -0.030 0.000 1.376 10 I CB -0.137 37.797 38.000 -0.110 0.000 1.107 10 I HN 0.280 nan 8.210 nan 0.000 0.420 11 D N 1.180 121.582 120.400 0.003 0.000 2.351 11 D HA 0.285 4.925 4.640 0.001 0.000 0.251 11 D C 0.952 177.280 176.300 0.046 0.000 1.137 11 D CA 1.054 55.068 54.000 0.023 0.000 0.879 11 D CB 1.377 42.189 40.800 0.020 0.000 1.181 11 D HN 0.527 nan 8.370 nan 0.000 0.448 12 G N 2.152 110.984 108.800 0.053 0.000 2.253 12 G HA2 -0.329 3.631 3.960 0.001 0.000 0.251 12 G HA3 -0.329 3.631 3.960 0.001 0.000 0.251 12 G C 1.093 176.052 174.900 0.098 0.000 0.998 12 G CA 0.791 45.933 45.100 0.071 0.000 0.621 12 G HN 0.542 nan 8.290 nan 0.000 0.524 13 T N -0.181 114.434 114.554 0.103 0.000 3.151 13 T HA 0.357 4.707 4.350 0.001 0.000 0.239 13 T C 2.322 177.063 174.700 0.069 0.000 0.979 13 T CA 0.943 63.133 62.100 0.150 0.000 1.194 13 T CB 0.004 69.010 68.868 0.229 0.000 0.982 13 T HN 0.146 nan 8.240 nan 0.000 0.428 14 L N 0.311 121.544 121.223 0.017 0.000 2.202 14 L HA 0.355 4.695 4.340 0.001 0.000 0.205 14 L C 0.198 177.045 176.870 -0.039 0.000 1.083 14 L CA 0.622 55.418 54.840 -0.075 0.000 0.790 14 L CB 0.027 42.028 42.059 -0.096 0.000 0.942 14 L HN 0.101 nan 8.230 nan 0.000 0.452 15 L N 0.214 121.435 121.223 -0.004 0.000 2.325 15 L HA 0.279 4.619 4.340 0.001 0.000 0.278 15 L C -0.497 176.386 176.870 0.021 0.000 1.023 15 L CA -1.059 53.785 54.840 0.006 0.000 0.811 15 L CB 1.497 43.564 42.059 0.013 0.000 1.249 15 L HN 0.075 nan 8.230 nan 0.000 0.431 16 D N 0.216 120.628 120.400 0.020 0.000 2.398 16 D HA -0.029 4.611 4.640 0.001 0.000 0.264 16 D C 0.797 177.115 176.300 0.029 0.000 1.263 16 D CA -0.401 53.616 54.000 0.027 0.000 1.037 16 D CB 0.521 41.334 40.800 0.022 0.000 1.101 16 D HN 0.571 nan 8.370 nan 0.000 0.551 17 E N -1.476 118.742 120.200 0.030 0.000 2.209 17 E HA -0.235 4.115 4.350 0.001 0.000 0.196 17 E C 1.155 177.772 176.600 0.027 0.000 0.993 17 E CA 0.989 57.407 56.400 0.031 0.000 0.819 17 E CB 0.089 29.806 29.700 0.029 0.000 0.745 17 E HN 0.333 nan 8.360 nan 0.000 0.477 18 Q N -0.157 119.656 119.800 0.022 0.000 2.280 18 Q HA 0.071 4.411 4.340 0.001 0.000 0.202 18 Q C -0.290 175.722 176.000 0.020 0.000 0.903 18 Q CA 0.139 55.954 55.803 0.020 0.000 0.948 18 Q CB 0.590 29.337 28.738 0.015 0.000 1.058 18 Q HN 0.021 nan 8.270 nan 0.000 0.493 19 K N -0.202 120.211 120.400 0.023 0.000 3.230 19 K HA -0.145 4.176 4.320 0.001 0.000 0.285 19 K C -0.888 175.726 176.600 0.023 0.000 1.196 19 K CA 0.467 56.769 56.287 0.025 0.000 0.838 19 K CB -1.263 31.253 32.500 0.027 0.000 1.262 19 K HN 0.178 nan 8.250 nan 0.000 0.492 20 Q N 0.097 119.907 119.800 0.016 0.000 2.245 20 Q HA 0.411 4.751 4.340 0.001 0.000 0.256 20 Q C -0.320 175.680 176.000 0.000 0.000 0.942 20 Q CA -1.023 54.786 55.803 0.010 0.000 0.896 20 Q CB 1.528 30.270 28.738 0.006 0.000 1.272 20 Q HN 0.176 nan 8.270 nan 0.000 0.442 21 L N 4.454 125.672 121.223 -0.008 0.000 2.261 21 L HA 0.401 4.741 4.340 0.001 0.000 0.289 21 L C -2.380 174.469 176.870 -0.035 0.000 1.059 21 L CA -1.573 53.249 54.840 -0.029 0.000 0.816 21 L CB 0.630 42.664 42.059 -0.041 0.000 1.191 21 L HN 0.321 nan 8.230 nan 0.000 0.431 22 P HA 0.059 nan 4.420 nan 0.000 0.267 22 P C 0.679 177.944 177.300 -0.058 0.000 1.205 22 P CA -0.429 62.648 63.100 -0.038 0.000 0.765 22 P CB 0.718 32.404 31.700 -0.023 0.000 0.828 23 L N 2.890 124.074 121.223 -0.066 0.000 2.043 23 L HA -0.237 4.103 4.340 0.001 0.000 0.212 23 L C 2.237 179.036 176.870 -0.118 0.000 1.075 23 L CA 2.378 57.166 54.840 -0.088 0.000 0.752 23 L CB -1.676 40.327 42.059 -0.094 0.000 0.891 23 L HN 0.426 nan 8.230 nan 0.000 0.432 24 S N -3.100 112.520 115.700 -0.133 0.000 2.423 24 S HA -0.154 4.316 4.470 0.001 0.000 0.231 24 S C 1.865 176.449 174.600 -0.027 0.000 1.014 24 S CA 1.430 59.521 58.200 -0.182 0.000 0.965 24 S CB -0.806 62.281 63.200 -0.188 0.000 0.785 24 S HN 0.441 nan 8.310 nan 0.000 0.495 25 T N 2.434 116.969 114.554 -0.032 0.000 2.904 25 T HA 0.233 4.583 4.350 0.001 0.000 0.267 25 T C 1.632 176.286 174.700 -0.076 0.000 1.059 25 T CA 0.935 62.998 62.100 -0.061 0.000 1.137 25 T CB -0.361 68.429 68.868 -0.130 0.000 0.879 25 T HN 0.388 nan 8.240 nan 0.000 0.467 26 I N 0.747 121.274 120.570 -0.071 0.000 2.315 26 I HA -0.098 4.073 4.170 0.001 0.000 0.248 26 I C 2.807 178.910 176.117 -0.024 0.000 1.117 26 I CA 0.997 62.259 61.300 -0.062 0.000 1.404 26 I CB -0.196 37.764 38.000 -0.066 0.000 1.071 26 I HN 0.112 nan 8.210 nan 0.000 0.419 27 E N 1.130 121.316 120.200 -0.024 0.000 2.072 27 E HA -0.171 4.179 4.350 0.001 0.000 0.191 27 E C 2.255 178.997 176.600 0.236 0.000 0.985 27 E CA 1.442 57.857 56.400 0.024 0.000 0.801 27 E CB -0.211 29.371 29.700 -0.196 0.000 0.750 27 E HN 0.428 nan 8.360 nan 0.000 0.452 28 A N 0.679 123.702 122.820 0.338 0.000 1.859 28 A HA -0.204 4.116 4.320 0.001 0.000 0.217 28 A C 2.623 180.270 177.584 0.104 0.000 1.198 28 A CA 2.135 54.368 52.037 0.326 0.000 0.629 28 A CB -1.008 18.118 19.000 0.210 0.000 0.830 28 A HN 0.172 nan 8.150 nan 0.000 0.446 29 V N 0.365 120.288 119.914 0.014 0.000 2.332 29 V HA -0.296 3.825 4.120 0.001 0.000 0.248 29 V C 2.696 178.808 176.094 0.030 0.000 1.055 29 V CA 2.432 64.731 62.300 -0.003 0.000 1.038 29 V CB -0.922 30.864 31.823 -0.061 0.000 0.651 29 V HN 0.714 nan 8.190 nan 0.000 0.450 30 R N -0.093 120.429 120.500 0.038 0.000 2.083 30 R HA -0.182 4.158 4.340 0.001 0.000 0.237 30 R C 2.557 178.886 176.300 0.049 0.000 1.137 30 R CA 1.518 57.641 56.100 0.038 0.000 0.951 30 R CB -0.213 30.109 30.300 0.036 0.000 0.851 30 R HN 0.305 nan 8.270 nan 0.000 0.434 31 R N 0.775 121.325 120.500 0.083 0.000 2.081 31 R HA -0.101 4.240 4.340 0.001 0.000 0.235 31 R C 2.400 178.703 176.300 0.006 0.000 1.131 31 R CA 1.243 57.378 56.100 0.059 0.000 0.960 31 R CB -0.913 29.441 30.300 0.090 0.000 0.856 31 R HN 0.357 nan 8.270 nan 0.000 0.436 32 L N 0.733 121.957 121.223 0.002 0.000 1.989 32 L HA -0.221 4.119 4.340 0.001 0.000 0.211 32 L C 2.489 179.354 176.870 -0.008 0.000 1.071 32 L CA 1.662 56.491 54.840 -0.018 0.000 0.749 32 L CB -0.443 41.623 42.059 0.013 0.000 0.890 32 L HN 0.163 nan 8.230 nan 0.000 0.431 33 K N -0.361 120.051 120.400 0.019 0.000 2.032 33 K HA -0.267 4.053 4.320 0.001 0.000 0.209 33 K C 2.163 178.767 176.600 0.005 0.000 1.048 33 K CA 1.543 57.845 56.287 0.026 0.000 0.927 33 K CB -0.206 32.316 32.500 0.037 0.000 0.712 33 K HN 0.265 nan 8.250 nan 0.000 0.441 34 Q N 0.356 120.158 119.800 0.004 0.000 2.197 34 Q HA -0.139 4.201 4.340 0.001 0.000 0.207 34 Q C 1.361 177.350 176.000 -0.019 0.000 0.984 34 Q CA 1.542 57.344 55.803 -0.002 0.000 0.869 34 Q CB 0.100 28.841 28.738 0.005 0.000 0.906 34 Q HN 0.155 nan 8.270 nan 0.000 0.426 35 S N -1.417 114.263 115.700 -0.034 0.000 2.593 35 S HA 0.148 4.618 4.470 0.001 0.000 0.217 35 S C 0.914 175.468 174.600 -0.076 0.000 0.966 35 S CA 0.566 58.733 58.200 -0.055 0.000 0.914 35 S CB 0.611 63.769 63.200 -0.071 0.000 0.776 35 S HN 0.702 nan 8.310 nan 0.000 0.523 36 G N 0.943 109.696 108.800 -0.079 0.000 2.157 36 G HA2 -0.234 3.726 3.960 0.001 0.000 0.248 36 G HA3 -0.234 3.726 3.960 0.001 0.000 0.248 36 G C 0.076 174.830 174.900 -0.243 0.000 0.979 36 G CA 0.007 45.026 45.100 -0.135 0.000 0.650 36 G HN 0.400 nan 8.290 nan 0.000 0.529 37 V N 1.543 121.361 119.914 -0.160 0.000 2.498 37 V HA 0.456 4.577 4.120 0.001 0.000 0.279 37 V C 0.598 176.656 176.094 -0.059 0.000 1.048 37 V CA -0.993 61.211 62.300 -0.160 0.000 0.967 37 V CB 0.650 32.412 31.823 -0.102 0.000 0.988 37 V HN 0.203 nan 8.190 nan 0.000 0.473 38 Y N 3.551 123.859 120.300 0.015 0.000 2.425 38 Y HA 0.373 4.924 4.550 0.001 0.000 0.331 38 Y C 0.389 176.269 175.900 -0.034 0.000 1.157 38 Y CA -0.470 57.643 58.100 0.022 0.000 1.372 38 Y CB 0.871 39.369 38.460 0.064 0.000 1.253 38 Y HN 0.324 nan 8.280 nan 0.000 0.536 39 V N 3.088 123.112 119.914 0.182 0.000 2.448 39 V HA 0.883 5.004 4.120 0.001 0.000 0.295 39 V C -0.243 175.904 176.094 0.088 0.000 1.025 39 V CA -0.870 61.509 62.300 0.132 0.000 0.859 39 V CB 1.213 33.150 31.823 0.191 0.000 0.988 39 V HN 0.881 nan 8.190 nan 0.000 0.431 40 A N 5.204 128.038 122.820 0.023 0.000 2.572 40 A HA 0.881 5.202 4.320 0.001 0.000 0.295 40 A C -1.184 176.559 177.584 0.265 0.000 1.072 40 A CA -0.565 51.527 52.037 0.090 0.000 0.691 40 A CB 1.394 20.330 19.000 -0.107 0.000 1.291 40 A HN 0.691 nan 8.150 nan 0.000 0.404 41 I N 0.979 121.776 120.570 0.378 0.000 2.428 41 I HA 0.585 4.755 4.170 0.001 0.000 0.296 41 I C 0.506 176.828 176.117 0.342 0.000 0.985 41 I CA -0.391 61.103 61.300 0.324 0.000 1.260 41 I CB 1.954 40.060 38.000 0.176 0.000 1.389 41 I HN 0.760 nan 8.210 nan 0.000 0.484 42 A N 4.277 127.237 122.820 0.232 0.000 2.340 42 A HA 0.717 5.038 4.320 0.001 0.000 0.297 42 A C -0.468 177.103 177.584 -0.021 0.000 1.195 42 A CA -0.391 51.736 52.037 0.150 0.000 0.769 42 A CB 1.517 20.592 19.000 0.124 0.000 1.163 42 A HN 0.658 nan 8.150 nan 0.000 0.472 43 T N 0.428 114.919 114.554 -0.105 0.000 2.816 43 T HA 0.571 4.921 4.350 0.001 0.000 0.299 43 T C 0.970 175.587 174.700 -0.139 0.000 1.230 43 T CA 0.425 62.404 62.100 -0.201 0.000 1.007 43 T CB 1.413 69.992 68.868 -0.481 0.000 1.289 43 T HN 1.005 nan 8.240 nan 0.000 0.508 44 G N 0.939 109.652 108.800 -0.145 0.000 2.939 44 G HA2 0.175 4.135 3.960 0.001 0.000 0.210 44 G HA3 0.175 4.135 3.960 0.001 0.000 0.210 44 G C 0.605 175.415 174.900 -0.150 0.000 1.160 44 G CA -0.125 44.918 45.100 -0.095 0.000 0.770 44 G HN 0.640 nan 8.290 nan 0.000 0.543 45 R N 0.001 120.346 120.500 -0.258 0.000 2.801 45 R HA 0.475 4.815 4.340 0.001 0.000 0.273 45 R C 0.303 176.299 176.300 -0.506 0.000 1.080 45 R CA 0.009 55.910 56.100 -0.332 0.000 1.197 45 R CB 0.450 30.578 30.300 -0.286 0.000 1.109 45 R HN 0.151 nan 8.270 nan 0.000 0.535 46 A N 2.120 124.481 122.820 -0.765 0.000 2.316 46 A HA 0.289 4.610 4.320 0.001 0.000 0.284 46 A C -1.703 175.350 177.584 -0.886 0.000 1.115 46 A CA -1.606 49.620 52.037 -1.352 0.000 0.812 46 A CB 0.381 18.630 19.000 -1.252 0.000 1.064 46 A HN 0.472 nan 8.150 nan 0.000 0.489 47 P HA -0.172 nan 4.420 nan 0.000 0.215 47 P C 0.602 177.484 177.300 -0.696 0.000 1.163 47 P CA 1.497 64.185 63.100 -0.687 0.000 0.894 47 P CB -0.294 31.252 31.700 -0.256 0.000 0.791 51 E N 0.493 120.501 120.200 -0.321 0.000 2.152 51 E HA -0.211 4.139 4.350 0.001 0.000 0.192 51 E C 1.759 178.322 176.600 -0.062 0.000 0.983 51 E CA 1.672 57.910 56.400 -0.271 0.000 0.818 51 E CB -0.076 29.529 29.700 -0.158 0.000 0.758 51 E HN 0.698 nan 8.360 nan 0.000 0.467 52 H N 0.052 119.086 119.070 -0.060 0.000 2.321 52 H HA -0.098 4.459 4.556 0.001 0.000 0.300 52 H C 1.879 177.203 175.328 -0.008 0.000 1.087 52 H CA 2.091 58.125 56.048 -0.024 0.000 1.319 52 H CB -0.199 29.556 29.762 -0.011 0.000 1.379 52 H HN 0.036 nan 8.280 nan 0.000 0.501 53 V N 0.963 120.861 119.914 -0.027 0.000 2.407 53 V HA -0.235 3.885 4.120 0.001 0.000 0.248 53 V C 2.549 178.612 176.094 -0.052 0.000 1.055 53 V CA 2.096 64.364 62.300 -0.054 0.000 1.049 53 V CB -0.526 31.341 31.823 0.074 0.000 0.662 53 V HN 0.391 nan 8.190 nan 0.000 0.455 54 R N 0.369 120.860 120.500 -0.015 0.000 2.073 54 R HA -0.176 4.164 4.340 0.001 0.000 0.234 54 R C 2.463 178.736 176.300 -0.044 0.000 1.134 54 R CA 1.622 57.718 56.100 -0.008 0.000 0.952 54 R CB -0.354 29.904 30.300 -0.070 0.000 0.850 54 R HN 0.448 nan 8.270 nan 0.000 0.433 55 K N 0.620 120.969 120.400 -0.086 0.000 2.148 55 K HA -0.148 4.172 4.320 0.001 0.000 0.204 55 K C 2.204 178.734 176.600 -0.117 0.000 1.050 55 K CA 1.243 57.479 56.287 -0.085 0.000 0.942 55 K CB 0.061 32.519 32.500 -0.071 0.000 0.724 55 K HN 0.207 nan 8.250 nan 0.000 0.446 56 Q N -0.056 119.627 119.800 -0.194 0.000 2.079 56 Q HA -0.066 4.274 4.340 0.001 0.000 0.200 56 Q C 1.491 177.428 176.000 -0.105 0.000 0.974 56 Q CA 1.057 56.750 55.803 -0.183 0.000 0.840 56 Q CB 0.153 28.739 28.738 -0.253 0.000 0.898 56 Q HN 0.287 nan 8.270 nan 0.000 0.430 57 L N -1.026 120.147 121.223 -0.082 0.000 2.640 57 L HA 0.245 4.585 4.340 0.001 0.000 0.230 57 L C 0.776 177.630 176.870 -0.027 0.000 1.123 57 L CA 0.047 54.853 54.840 -0.057 0.000 0.900 57 L CB 0.354 42.375 42.059 -0.063 0.000 1.146 57 L HN 0.310 nan 8.230 nan 0.000 0.484 58 G N 1.741 110.527 108.800 -0.024 0.000 2.295 58 G HA2 -0.288 3.672 3.960 0.001 0.000 0.287 58 G HA3 -0.288 3.672 3.960 0.001 0.000 0.287 58 G C 0.019 174.929 174.900 0.018 0.000 1.055 58 G CA 0.025 45.121 45.100 -0.007 0.000 0.922 58 G HN 0.335 nan 8.290 nan 0.000 0.503 59 I N 0.879 121.474 120.570 0.041 0.000 2.312 59 I HA 0.303 4.473 4.170 0.001 0.000 0.290 59 I C 0.260 176.457 176.117 0.134 0.000 1.008 59 I CA -0.560 60.796 61.300 0.094 0.000 1.226 59 I CB 1.391 39.475 38.000 0.138 0.000 1.371 59 I HN 0.255 nan 8.210 nan 0.000 0.468 60 D N 2.969 123.432 120.400 0.106 0.000 2.571 60 D HA 0.129 4.769 4.640 0.001 0.000 0.239 60 D C -0.320 176.011 176.300 0.051 0.000 1.267 60 D CA -0.206 53.866 54.000 0.120 0.000 0.823 60 D CB 0.582 41.387 40.800 0.008 0.000 1.056 60 D HN 0.184 nan 8.370 nan 0.000 0.494 61 S N 0.301 116.074 115.700 0.123 0.000 2.557 61 S HA 0.770 5.240 4.470 0.001 0.000 0.291 61 S C -0.861 173.889 174.600 0.249 0.000 1.116 61 S CA -0.779 57.422 58.200 0.001 0.000 0.992 61 S CB 1.156 64.352 63.200 -0.006 0.000 1.028 61 S HN 0.350 nan 8.310 nan 0.000 0.484 62 F N -0.692 119.370 119.950 0.187 0.000 2.770 62 F HA 0.707 5.234 4.527 0.000 0.000 0.313 62 F C -1.907 174.042 175.800 0.248 0.000 1.154 62 F CA -1.268 56.890 58.000 0.264 0.000 0.923 62 F CB 0.753 39.970 39.000 0.361 0.000 1.301 62 F HN 0.217 nan 8.300 nan 0.000 0.449 63 V N 2.618 122.849 119.914 0.528 0.000 2.350 63 V HA 0.662 4.782 4.120 0.001 0.000 0.285 63 V C -0.307 176.015 176.094 0.380 0.000 1.014 63 V CA 0.005 62.512 62.300 0.346 0.000 0.831 63 V CB 1.013 32.947 31.823 0.184 0.000 1.000 63 V HN 1.070 nan 8.190 nan 0.000 0.433 64 S N 3.399 119.370 115.700 0.451 0.000 2.759 64 S HA 0.807 5.278 4.470 0.001 0.000 0.310 64 S C -0.182 174.589 174.600 0.286 0.000 1.123 64 S CA -0.618 57.757 58.200 0.292 0.000 0.959 64 S CB 1.092 64.486 63.200 0.324 0.000 1.172 64 S HN 0.589 nan 8.310 nan 0.000 0.539 65 F N 1.137 121.154 119.950 0.112 0.000 3.004 65 F HA -0.205 4.322 4.527 0.001 0.000 0.264 65 F C 0.511 176.343 175.800 0.054 0.000 0.979 65 F CA 0.835 58.873 58.000 0.064 0.000 0.896 65 F CB -2.623 36.447 39.000 0.116 0.000 0.813 65 F HN 0.859 nan 8.300 nan 0.000 0.804 66 N N -1.117 117.684 118.700 0.168 0.000 2.710 66 N HA -0.096 4.644 4.740 0.001 0.000 0.249 66 N C 1.095 176.667 175.510 0.103 0.000 1.059 66 N CA 1.572 54.676 53.050 0.090 0.000 0.720 66 N CB -1.117 37.404 38.487 0.057 0.000 0.983 66 N HN 1.193 nan 8.380 nan 0.000 0.544 67 G N -1.972 106.917 108.800 0.149 0.000 2.176 67 G HA2 -0.329 3.631 3.960 0.001 0.000 0.232 67 G HA3 -0.329 3.631 3.960 0.001 0.000 0.232 67 G C 0.629 175.689 174.900 0.267 0.000 0.986 67 G CA 0.400 45.585 45.100 0.141 0.000 0.643 67 G HN 0.378 nan 8.290 nan 0.000 0.522 68 Q N -1.079 118.910 119.800 0.316 0.000 2.425 68 Q HA 0.402 4.742 4.340 0.001 0.000 0.204 68 Q C -0.078 176.113 176.000 0.318 0.000 0.933 68 Q CA 0.503 56.516 55.803 0.349 0.000 0.939 68 Q CB 0.211 29.129 28.738 0.300 0.000 1.044 68 Q HN 0.678 nan 8.270 nan 0.000 0.513 69 Y N -0.442 119.954 120.300 0.160 0.000 2.301 69 Y HA 0.457 5.007 4.550 0.001 0.000 0.325 69 Y C -1.583 174.396 175.900 0.132 0.000 1.103 69 Y CA -1.282 56.820 58.100 0.004 0.000 1.182 69 Y CB 1.220 39.638 38.460 -0.070 0.000 1.139 69 Y HN -0.342 nan 8.280 nan 0.000 0.443 70 V N 6.783 126.573 119.914 -0.207 0.000 2.409 70 V HA 0.595 4.715 4.120 0.001 0.000 0.291 70 V C -0.667 175.171 176.094 -0.426 0.000 1.020 70 V CA -0.883 61.314 62.300 -0.172 0.000 0.848 70 V CB 1.465 33.307 31.823 0.032 0.000 0.990 70 V HN 0.509 nan 8.190 nan 0.000 0.430 71 V N 5.133 124.661 119.914 -0.643 0.000 2.581 71 V HA 0.554 4.674 4.120 0.001 0.000 0.303 71 V C -0.833 175.047 176.094 -0.358 0.000 1.041 71 V CA -0.629 61.278 62.300 -0.655 0.000 0.907 71 V CB 1.920 33.084 31.823 -1.099 0.000 0.994 71 V HN 0.718 nan 8.190 nan 0.000 0.442 72 F N 3.038 122.787 119.950 -0.335 0.000 2.507 72 F HA 0.490 5.017 4.527 0.000 0.000 0.328 72 F C 0.662 176.339 175.800 -0.205 0.000 1.136 72 F CA -0.913 56.932 58.000 -0.258 0.000 0.930 72 F CB 1.161 40.027 39.000 -0.224 0.000 1.166 72 F HN 0.800 nan 8.300 nan 0.000 0.436 73 E N 4.336 124.000 120.200 -0.892 0.000 2.238 73 E HA -0.256 4.095 4.350 0.001 0.000 0.219 73 E C 1.127 177.525 176.600 -0.337 0.000 1.275 73 E CA 0.889 56.877 56.400 -0.687 0.000 0.714 73 E CB -1.374 27.748 29.700 -0.964 0.000 1.154 73 E HN 1.291 nan 8.360 nan 0.000 0.363 74 G N -0.392 108.274 108.800 -0.223 0.000 2.253 74 G HA2 -0.305 3.655 3.960 0.001 0.000 0.251 74 G HA3 -0.305 3.655 3.960 0.001 0.000 0.251 74 G C 0.036 174.879 174.900 -0.094 0.000 0.998 74 G CA 0.269 45.302 45.100 -0.111 0.000 0.621 74 G HN 0.334 nan 8.290 nan 0.000 0.524 75 N N 0.327 118.953 118.700 -0.123 0.000 2.362 75 N HA 0.502 5.242 4.740 0.001 0.000 0.298 75 N C 0.204 175.645 175.510 -0.115 0.000 1.048 75 N CA -0.375 52.629 53.050 -0.076 0.000 0.858 75 N CB 2.234 40.702 38.487 -0.033 0.000 1.218 75 N HN 0.103 nan 8.380 nan 0.000 0.488 76 V N 2.503 122.340 119.914 -0.128 0.000 2.557 76 V HA -0.056 4.064 4.120 0.001 0.000 0.301 76 V C 1.542 177.555 176.094 -0.136 0.000 1.026 76 V CA 0.297 62.455 62.300 -0.236 0.000 1.137 76 V CB 0.390 32.092 31.823 -0.201 0.000 0.917 76 V HN 0.609 nan 8.190 nan 0.000 0.484 77 L N 5.473 126.612 121.223 -0.141 0.000 2.425 77 L HA 0.391 4.731 4.340 0.001 0.000 0.215 77 L C 0.004 176.902 176.870 0.047 0.000 1.065 77 L CA 0.656 55.480 54.840 -0.028 0.000 0.842 77 L CB 0.394 42.447 42.059 -0.010 0.000 1.033 77 L HN 0.707 nan 8.230 nan 0.000 0.474 78 Y N 0.788 121.001 120.300 -0.145 0.000 2.436 78 Y HA 0.439 4.990 4.550 0.001 0.000 0.327 78 Y C -1.617 174.231 175.900 -0.086 0.000 1.138 78 Y CA -1.338 56.712 58.100 -0.082 0.000 1.042 78 Y CB 0.965 39.393 38.460 -0.054 0.000 1.302 78 Y HN 0.044 nan 8.280 nan 0.000 0.439 79 K N 5.005 124.971 120.400 -0.724 0.000 2.513 79 K HA 0.449 4.769 4.320 0.001 0.000 0.251 79 K C -1.851 174.501 176.600 -0.412 0.000 0.939 79 K CA -1.057 55.015 56.287 -0.358 0.000 0.793 79 K CB 2.489 35.031 32.500 0.070 0.000 1.241 79 K HN 0.649 nan 8.250 nan 0.000 0.431 80 Q N 3.741 123.490 119.800 -0.084 0.000 2.616 80 Q HA 0.337 4.677 4.340 0.001 0.000 0.250 80 Q C -2.658 173.456 176.000 0.189 0.000 0.991 80 Q CA -1.867 53.945 55.803 0.016 0.000 0.707 80 Q CB 1.668 30.466 28.738 0.101 0.000 1.247 80 Q HN 0.419 nan 8.270 nan 0.000 0.491 81 P HA 0.069 nan 4.420 nan 0.000 0.274 81 P C -0.770 176.494 177.300 -0.060 0.000 1.237 81 P CA -0.547 62.453 63.100 -0.166 0.000 0.793 81 P CB 0.639 32.169 31.700 -0.283 0.000 0.977 82 L N 2.024 123.189 121.223 -0.096 0.000 2.439 82 L HA 0.160 4.500 4.340 0.001 0.000 0.269 82 L C 0.987 177.895 176.870 0.062 0.000 1.179 82 L CA 0.217 55.079 54.840 0.036 0.000 0.828 82 L CB -0.319 41.721 42.059 -0.032 0.000 1.106 82 L HN 0.269 nan 8.230 nan 0.000 0.467 83 R N 2.956 123.544 120.500 0.146 0.000 2.404 83 R HA 0.057 4.397 4.340 0.001 0.000 0.315 83 R C 1.259 177.619 176.300 0.101 0.000 1.032 83 R CA -0.113 56.038 56.100 0.085 0.000 0.992 83 R CB 0.266 30.593 30.300 0.046 0.000 0.959 83 R HN 0.486 nan 8.270 nan 0.000 0.428 84 R N 2.392 122.928 120.500 0.060 0.000 2.113 84 R HA -0.278 4.062 4.340 0.001 0.000 0.244 84 R C 1.813 178.180 176.300 0.112 0.000 1.142 84 R CA 2.107 58.261 56.100 0.089 0.000 0.953 84 R CB -0.073 30.263 30.300 0.061 0.000 0.860 84 R HN 0.705 nan 8.270 nan 0.000 0.438 85 E N 0.304 120.554 120.200 0.084 0.000 2.065 85 E HA -0.247 4.103 4.350 0.001 0.000 0.201 85 E C 1.628 178.291 176.600 0.105 0.000 1.016 85 E CA 1.558 58.008 56.400 0.083 0.000 0.818 85 E CB 0.132 29.863 29.700 0.050 0.000 0.749 85 E HN 0.111 nan 8.360 nan 0.000 0.453 86 K N 0.135 120.596 120.400 0.101 0.000 2.155 86 K HA -0.044 4.277 4.320 0.001 0.000 0.203 86 K C 2.191 178.949 176.600 0.263 0.000 1.052 86 K CA 0.583 56.951 56.287 0.136 0.000 0.948 86 K CB -0.296 32.106 32.500 -0.162 0.000 0.728 86 K HN 0.136 nan 8.250 nan 0.000 0.448 87 V N 1.321 121.357 119.914 0.204 0.000 2.427 87 V HA -0.195 3.926 4.120 0.001 0.000 0.248 87 V C 2.613 178.526 176.094 -0.302 0.000 1.051 87 V CA 1.621 63.889 62.300 -0.054 0.000 1.048 87 V CB -0.458 31.230 31.823 -0.227 0.000 0.666 87 V HN 0.309 nan 8.190 nan 0.000 0.456 88 R N 0.193 120.595 120.500 -0.163 0.000 2.073 88 R HA -0.152 4.188 4.340 0.001 0.000 0.234 88 R C 2.352 178.695 176.300 0.071 0.000 1.134 88 R CA 1.688 57.770 56.100 -0.029 0.000 0.952 88 R CB -0.471 29.965 30.300 0.226 0.000 0.850 88 R HN 0.471 nan 8.270 nan 0.000 0.433 89 A N 1.349 124.257 122.820 0.147 0.000 1.877 89 A HA -0.182 4.138 4.320 0.001 0.000 0.216 89 A C 2.213 179.949 177.584 0.254 0.000 1.186 89 A CA 1.337 53.523 52.037 0.249 0.000 0.620 89 A CB -0.770 18.456 19.000 0.376 0.000 0.822 89 A HN 0.449 nan 8.150 nan 0.000 0.443 90 L N -0.532 120.725 121.223 0.056 0.000 2.042 90 L HA -0.193 4.147 4.340 0.001 0.000 0.210 90 L C 2.685 179.569 176.870 0.024 0.000 1.076 90 L CA 2.188 56.916 54.840 -0.186 0.000 0.749 90 L CB -0.539 41.329 42.059 -0.319 0.000 0.893 90 L HN 0.438 nan 8.230 nan 0.000 0.432 91 T N -0.732 113.832 114.554 0.017 0.000 2.746 91 T HA -0.220 4.130 4.350 0.001 0.000 0.267 91 T C 1.641 176.451 174.700 0.183 0.000 1.039 91 T CA 1.640 63.795 62.100 0.092 0.000 1.142 91 T CB -0.172 68.738 68.868 0.070 0.000 0.866 91 T HN 0.432 nan 8.240 nan 0.000 0.444 92 E N 0.765 121.080 120.200 0.190 0.000 2.072 92 E HA -0.101 4.249 4.350 0.001 0.000 0.191 92 E C 2.132 178.867 176.600 0.224 0.000 0.985 92 E CA 0.739 57.266 56.400 0.211 0.000 0.801 92 E CB -0.075 29.731 29.700 0.178 0.000 0.750 92 E HN 0.499 nan 8.360 nan 0.000 0.452 93 E N -0.513 119.842 120.200 0.258 0.000 2.515 93 E HA -0.091 4.259 4.350 0.001 0.000 0.201 93 E C 1.148 177.962 176.600 0.356 0.000 1.071 93 E CA 0.339 56.918 56.400 0.299 0.000 0.880 93 E CB 0.177 30.123 29.700 0.410 0.000 0.828 93 E HN 0.192 nan 8.360 nan 0.000 0.540 94 A N -0.754 122.252 122.820 0.310 0.000 2.192 94 A HA -0.008 4.312 4.320 0.001 0.000 0.208 94 A C 1.685 179.400 177.584 0.219 0.000 1.220 94 A CA -0.074 52.140 52.037 0.295 0.000 0.900 94 A CB -0.050 19.057 19.000 0.179 0.000 0.937 94 A HN 0.231 nan 8.150 nan 0.000 0.487 95 H N 0.684 119.826 119.070 0.119 0.000 2.470 95 H HA 0.115 4.671 4.556 0.001 0.000 0.289 95 H C 1.726 177.088 175.328 0.057 0.000 1.033 95 H CA 1.524 57.624 56.048 0.086 0.000 1.331 95 H CB 0.054 29.875 29.762 0.099 0.000 1.414 95 H HN 0.448 nan 8.280 nan 0.000 0.545 96 K N -0.013 120.523 120.400 0.227 0.000 2.097 96 K HA -0.065 4.255 4.320 0.001 0.000 0.206 96 K C 1.289 177.927 176.600 0.064 0.000 1.049 96 K CA 1.327 57.685 56.287 0.119 0.000 0.933 96 K CB 0.269 32.830 32.500 0.101 0.000 0.717 96 K HN 0.208 nan 8.250 nan 0.000 0.442 97 N N -0.765 117.948 118.700 0.021 0.000 2.280 97 N HA 0.059 4.800 4.740 0.001 0.000 0.192 97 N C 0.338 175.625 175.510 -0.371 0.000 1.109 97 N CA 0.889 53.836 53.050 -0.172 0.000 0.855 97 N CB 1.333 39.700 38.487 -0.199 0.000 0.974 97 N HN 0.332 nan 8.380 nan 0.000 0.482 98 G N 1.056 109.780 108.800 -0.126 0.000 2.160 98 G HA2 -0.235 3.726 3.960 0.001 0.000 0.251 98 G HA3 -0.235 3.726 3.960 0.001 0.000 0.251 98 G C -0.535 174.351 174.900 -0.024 0.000 1.008 98 G CA -0.043 45.023 45.100 -0.057 0.000 0.724 98 G HN 0.430 nan 8.290 nan 0.000 0.514 99 H N 0.967 120.099 119.070 0.103 0.000 2.641 99 H HA 0.406 4.962 4.556 0.001 0.000 0.295 99 H C -1.947 173.356 175.328 -0.041 0.000 1.070 99 H CA -1.778 54.301 56.048 0.052 0.000 1.257 99 H CB 1.508 31.323 29.762 0.089 0.000 1.393 99 H HN 0.306 nan 8.280 nan 0.000 0.464 100 P HA 0.246 nan 4.420 nan 0.000 0.279 100 P C -0.597 176.726 177.300 0.038 0.000 1.276 100 P CA -0.595 62.442 63.100 -0.104 0.000 0.801 100 P CB 1.664 33.167 31.700 -0.329 0.000 1.127 101 L N -0.701 120.470 121.223 -0.086 0.000 2.359 101 L HA 0.547 4.887 4.340 0.001 0.000 0.256 101 L C -0.400 176.240 176.870 -0.383 0.000 1.026 101 L CA -0.965 53.760 54.840 -0.193 0.000 0.828 101 L CB 1.918 43.729 42.059 -0.414 0.000 1.406 101 L HN 0.069 nan 8.230 nan 0.000 0.413 102 V N 1.191 120.880 119.914 -0.374 0.000 2.531 102 V HA 0.537 4.657 4.120 0.001 0.000 0.301 102 V C -0.700 175.100 176.094 -0.490 0.000 1.034 102 V CA -0.491 61.580 62.300 -0.382 0.000 0.865 102 V CB 1.542 33.364 31.823 -0.003 0.000 0.995 102 V HN 0.428 nan 8.190 nan 0.000 0.424 106 A N -0.534 122.519 122.820 0.388 0.000 1.969 106 A HA -0.036 4.284 4.320 0.001 0.000 0.218 106 A C 1.696 179.441 177.584 0.269 0.000 1.169 106 A CA 1.924 54.036 52.037 0.126 0.000 0.635 106 A CB -0.688 18.098 19.000 -0.356 0.000 0.810 106 A HN 0.479 nan 8.150 nan 0.000 0.445 107 E N -0.296 120.025 120.200 0.203 0.000 2.140 107 E HA 0.073 4.424 4.350 0.001 0.000 0.191 107 E C 0.819 177.271 176.600 -0.246 0.000 0.973 107 E CA 1.289 57.736 56.400 0.077 0.000 0.829 107 E CB 0.126 29.858 29.700 0.054 0.000 0.781 107 E HN 0.806 nan 8.360 nan 0.000 0.466 111 A N 0.772 123.543 122.820 -0.081 0.000 2.306 111 A HA 0.464 4.784 4.320 0.001 0.000 0.314 111 A C 1.098 178.669 177.584 -0.022 0.000 1.164 111 A CA 0.101 52.059 52.037 -0.132 0.000 0.822 111 A CB 0.835 19.753 19.000 -0.135 0.000 1.130 111 A HN 0.801 nan 8.150 nan 0.000 0.496 112 S N 1.683 117.329 115.700 -0.091 0.000 2.414 112 S HA 0.101 4.572 4.470 0.001 0.000 0.227 112 S C 0.578 175.188 174.600 0.017 0.000 1.022 112 S CA 0.701 58.937 58.200 0.061 0.000 0.958 112 S CB -0.140 63.080 63.200 0.033 0.000 0.797 112 S HN 0.513 nan 8.310 nan 0.000 0.493 113 I N 1.832 122.377 120.570 -0.042 0.000 2.509 113 I HA 0.565 4.735 4.170 0.001 0.000 0.293 113 I C 0.789 176.930 176.117 0.040 0.000 1.020 113 I CA -0.652 60.633 61.300 -0.026 0.000 1.088 113 I CB 1.096 39.059 38.000 -0.061 0.000 1.267 113 I HN 0.257 nan 8.210 nan 0.000 0.430 114 G N 2.218 111.019 108.800 0.002 0.000 2.504 114 G HA2 0.281 4.241 3.960 0.001 0.000 0.288 114 G HA3 0.281 4.241 3.960 0.001 0.000 0.288 114 G C 0.249 175.022 174.900 -0.210 0.000 1.182 114 G CA -0.063 44.976 45.100 -0.103 0.000 0.894 114 G HN 0.792 nan 8.290 nan 0.000 0.521 115 D N -1.382 118.693 120.400 -0.542 0.000 2.782 115 D HA -0.248 4.393 4.640 0.001 0.000 0.231 115 D C 0.351 176.582 176.300 -0.115 0.000 1.163 115 D CA 1.229 55.030 54.000 -0.332 0.000 0.680 115 D CB -1.644 39.098 40.800 -0.097 0.000 1.062 115 D HN 0.687 nan 8.370 nan 0.000 0.425 116 H N -1.106 117.876 119.070 -0.146 0.000 2.767 116 H HA 0.236 4.793 4.556 0.001 0.000 0.316 116 H C -1.186 174.150 175.328 0.013 0.000 1.059 116 H CA -0.997 55.020 56.048 -0.052 0.000 1.461 116 H CB 1.244 30.948 29.762 -0.097 0.000 1.475 116 H HN -0.057 nan 8.280 nan 0.000 0.531 117 P HA -0.234 nan 4.420 nan 0.000 0.218 117 P C 0.824 178.264 177.300 0.232 0.000 1.148 117 P CA 1.460 64.578 63.100 0.031 0.000 0.822 117 P CB 0.409 32.021 31.700 -0.147 0.000 0.784 118 H N -0.344 118.895 119.070 0.282 0.000 2.395 118 H HA 0.058 4.615 4.556 0.001 0.000 0.299 118 H C 2.281 177.643 175.328 0.055 0.000 1.070 118 H CA 0.647 56.861 56.048 0.276 0.000 1.356 118 H CB -0.956 29.042 29.762 0.394 0.000 1.401 118 H HN 0.149 nan 8.280 nan 0.000 0.524 119 I N -0.213 120.286 120.570 -0.117 0.000 2.142 119 I HA -0.295 3.875 4.170 0.001 0.000 0.240 119 I C 2.230 178.260 176.117 -0.146 0.000 1.078 119 I CA 1.307 62.241 61.300 -0.611 0.000 1.343 119 I CB -0.450 36.956 38.000 -0.991 0.000 1.046 119 I HN 0.290 nan 8.210 nan 0.000 0.405 120 H N -0.080 119.034 119.070 0.074 0.000 2.289 120 H HA -0.197 4.359 4.556 0.000 0.000 0.294 120 H C 2.320 177.703 175.328 0.092 0.000 1.095 120 H CA 2.050 58.174 56.048 0.126 0.000 1.256 120 H CB -0.108 29.737 29.762 0.139 0.000 1.359 120 H HN 0.089 nan 8.280 nan 0.000 0.487 121 V N 0.720 120.775 119.914 0.235 0.000 2.270 121 V HA -0.210 3.911 4.120 0.001 0.000 0.245 121 V C 1.542 177.650 176.094 0.024 0.000 1.043 121 V CA 1.256 63.650 62.300 0.157 0.000 1.014 121 V CB -0.436 31.508 31.823 0.202 0.000 0.645 121 V HN 0.479 nan 8.190 nan 0.000 0.447 125 S N 0.058 115.855 115.700 0.162 0.000 2.447 125 S HA 0.022 4.492 4.470 0.001 0.000 0.233 125 S C 1.245 175.966 174.600 0.201 0.000 1.006 125 S CA 1.502 59.810 58.200 0.180 0.000 0.957 125 S CB -0.225 63.101 63.200 0.210 0.000 0.773 125 S HN 0.298 nan 8.310 nan 0.000 0.507 126 L N 0.668 122.032 121.223 0.235 0.000 2.592 126 L HA 0.401 4.741 4.340 0.001 0.000 0.227 126 L C 0.462 177.518 176.870 0.310 0.000 1.127 126 L CA 0.394 55.379 54.840 0.242 0.000 0.884 126 L CB -0.806 41.372 42.059 0.198 0.000 1.065 126 L HN 0.107 nan 8.230 nan 0.000 0.457 127 K N -0.808 119.710 120.400 0.197 0.000 3.167 127 K HA -0.200 4.120 4.320 0.001 0.000 0.272 127 K C -0.572 175.970 176.600 -0.095 0.000 1.137 127 K CA 0.607 56.920 56.287 0.044 0.000 0.800 127 K CB -2.288 30.186 32.500 -0.045 0.000 1.253 127 K HN 0.108 nan 8.250 nan 0.000 0.497 128 F N -0.082 119.906 119.950 0.063 0.000 2.561 128 F HA 0.636 5.163 4.527 0.000 0.000 0.321 128 F C 0.947 176.794 175.800 0.078 0.000 1.065 128 F CA -0.495 57.545 58.000 0.068 0.000 0.934 128 F CB 1.487 40.533 39.000 0.077 0.000 1.215 128 F HN 0.058 nan 8.300 nan 0.000 0.471 129 A N 0.613 123.583 122.820 0.251 0.000 2.272 129 A HA 0.300 4.620 4.320 0.001 0.000 0.275 129 A C -0.870 176.850 177.584 0.227 0.000 1.096 129 A CA -0.390 51.774 52.037 0.212 0.000 0.822 129 A CB -0.084 19.008 19.000 0.152 0.000 1.088 129 A HN 0.882 nan 8.150 nan 0.000 0.495 130 H N 0.581 119.727 119.070 0.126 0.000 3.004 130 H HA 0.304 4.861 4.556 0.001 0.000 0.316 130 H C -2.140 173.179 175.328 -0.015 0.000 1.014 130 H CA -0.535 55.498 56.048 -0.025 0.000 1.454 130 H CB 0.113 29.748 29.762 -0.211 0.000 1.472 130 H HN 0.354 nan 8.280 nan 0.000 0.571 131 P HA 0.061 nan 4.420 nan 0.000 0.269 131 P C -2.580 174.776 177.300 0.092 0.000 1.215 131 P CA -0.983 62.108 63.100 -0.016 0.000 0.780 131 P CB 0.264 31.885 31.700 -0.132 0.000 0.898 132 P HA 0.007 nan 4.420 nan 0.000 0.268 132 P C -0.608 176.713 177.300 0.034 0.000 1.205 132 P CA -0.021 63.099 63.100 0.033 0.000 0.771 132 P CB 0.394 32.088 31.700 -0.009 0.000 0.858 133 V N 3.524 123.471 119.914 0.055 0.000 2.432 133 V HA 0.349 4.470 4.120 0.001 0.000 0.271 133 V C -0.555 175.587 176.094 0.080 0.000 1.046 133 V CA 0.281 62.620 62.300 0.066 0.000 0.945 133 V CB 0.432 32.289 31.823 0.056 0.000 0.992 133 V HN 0.509 nan 8.190 nan 0.000 0.471 134 D N 6.835 127.311 120.400 0.127 0.000 2.365 134 D HA 0.422 5.062 4.640 0.001 0.000 0.235 134 D C -2.435 174.037 176.300 0.287 0.000 1.368 134 D CA -1.381 52.724 54.000 0.176 0.000 1.001 134 D CB 2.487 43.403 40.800 0.193 0.000 1.364 134 D HN 0.256 nan 8.370 nan 0.000 0.577 135 P HA 0.101 nan 4.420 nan 0.000 0.226 135 P C 0.863 178.349 177.300 0.309 0.000 1.153 135 P CA 0.736 64.046 63.100 0.349 0.000 0.777 135 P CB 0.359 32.202 31.700 0.238 0.000 0.794 136 L N -3.272 118.000 121.223 0.083 0.000 3.066 136 L HA 0.229 4.569 4.340 0.001 0.000 0.265 136 L C 1.430 178.074 176.870 -0.377 0.000 1.232 136 L CA -0.285 54.392 54.840 -0.272 0.000 1.031 136 L CB -0.299 41.629 42.059 -0.219 0.000 1.379 136 L HN -0.074 nan 8.230 nan 0.000 0.563 137 Y N 1.225 121.378 120.300 -0.246 0.000 2.207 137 Y HA -0.348 4.202 4.550 0.000 0.000 0.287 137 Y C 2.532 178.237 175.900 -0.325 0.000 1.156 137 Y CA 2.257 60.248 58.100 -0.181 0.000 1.182 137 Y CB -0.103 38.391 38.460 0.057 0.000 0.979 137 Y HN 0.444 nan 8.280 nan 0.000 0.521 138 Y N -1.140 118.863 120.300 -0.495 0.000 2.497 138 Y HA -0.030 4.520 4.550 0.001 0.000 0.292 138 Y C 1.772 177.460 175.900 -0.354 0.000 1.137 138 Y CA 0.868 58.664 58.100 -0.507 0.000 1.285 138 Y CB -0.814 37.183 38.460 -0.771 0.000 0.991 138 Y HN 0.047 nan 8.280 nan 0.000 0.556 139 E N 1.279 120.925 120.200 -0.922 0.000 2.152 139 E HA -0.132 4.218 4.350 0.001 0.000 0.192 139 E C 0.822 177.212 176.600 -0.348 0.000 0.983 139 E CA 1.399 57.443 56.400 -0.593 0.000 0.818 139 E CB -0.254 29.076 29.700 -0.618 0.000 0.758 139 E HN 0.867 nan 8.360 nan 0.000 0.467 140 N N -0.284 118.188 118.700 -0.379 0.000 2.197 140 N HA 0.033 4.774 4.740 0.001 0.000 0.201 140 N C 0.192 175.510 175.510 -0.319 0.000 1.148 140 N CA 0.067 52.938 53.050 -0.298 0.000 0.883 140 N CB 0.558 38.883 38.487 -0.270 0.000 1.012 140 N HN -0.200 nan 8.380 nan 0.000 0.507 141 K N 0.549 120.696 120.400 -0.423 0.000 2.328 141 K HA 0.304 4.624 4.320 0.001 0.000 0.246 141 K C -1.209 175.227 176.600 -0.274 0.000 0.955 141 K CA -0.606 55.446 56.287 -0.391 0.000 0.817 141 K CB 1.684 33.757 32.500 -0.711 0.000 1.208 141 K HN -0.012 nan 8.250 nan 0.000 0.432 142 D N 1.817 122.080 120.400 -0.228 0.000 2.351 142 D HA 0.199 4.839 4.640 0.001 0.000 0.251 142 D C -0.019 176.024 176.300 -0.428 0.000 1.137 142 D CA -0.038 53.769 54.000 -0.323 0.000 0.879 142 D CB 0.734 41.316 40.800 -0.364 0.000 1.181 142 D HN 0.161 nan 8.370 nan 0.000 0.448 143 I N 2.986 123.301 120.570 -0.424 0.000 2.404 143 I HA 0.106 4.277 4.170 0.001 0.000 0.293 143 I C 0.403 176.174 176.117 -0.576 0.000 0.992 143 I CA -0.583 60.508 61.300 -0.349 0.000 1.149 143 I CB 1.040 38.981 38.000 -0.098 0.000 1.315 143 I HN 0.431 nan 8.210 nan 0.000 0.446 144 Y N 3.298 123.361 120.300 -0.394 0.000 2.481 144 Y HA 0.266 4.817 4.550 0.001 0.000 0.258 144 Y C 1.074 176.604 175.900 -0.617 0.000 1.103 144 Y CA 0.015 57.784 58.100 -0.552 0.000 1.287 144 Y CB 0.779 38.726 38.460 -0.855 0.000 1.108 144 Y HN 0.555 nan 8.280 nan 0.000 0.529 145 Q N -0.387 119.110 119.800 -0.504 0.000 2.527 145 Q HA 0.699 5.040 4.340 0.001 0.000 0.280 145 Q C -1.899 173.967 176.000 -0.224 0.000 0.977 145 Q CA -0.711 54.890 55.803 -0.336 0.000 0.837 145 Q CB 2.105 30.693 28.738 -0.249 0.000 1.454 145 Q HN 0.081 nan 8.270 nan 0.000 0.387 146 A N 2.002 124.678 122.820 -0.241 0.000 2.532 146 A HA 0.883 5.204 4.320 0.001 0.000 0.290 146 A C -1.862 175.568 177.584 -0.257 0.000 1.143 146 A CA -0.624 51.284 52.037 -0.216 0.000 0.728 146 A CB 1.472 20.329 19.000 -0.238 0.000 1.317 146 A HN 0.565 nan 8.150 nan 0.000 0.414 147 L N 0.725 121.779 121.223 -0.281 0.000 2.385 147 L HA 0.548 4.888 4.340 0.001 0.000 0.273 147 L C -1.232 175.336 176.870 -0.504 0.000 0.990 147 L CA -0.711 53.905 54.840 -0.374 0.000 0.821 147 L CB 1.849 43.678 42.059 -0.384 0.000 1.279 147 L HN 0.644 nan 8.230 nan 0.000 0.412 148 L N 3.399 124.325 121.223 -0.496 0.000 2.296 148 L HA 0.544 4.884 4.340 0.001 0.000 0.286 148 L C -1.189 175.347 176.870 -0.557 0.000 1.023 148 L CA 0.193 54.788 54.840 -0.409 0.000 0.812 148 L CB 0.938 42.840 42.059 -0.261 0.000 1.223 148 L HN 0.225 nan 8.230 nan 0.000 0.421 149 F N 5.734 125.578 119.950 -0.177 0.000 2.313 149 F HA 0.565 5.092 4.527 0.001 0.000 0.369 149 F C 0.397 176.111 175.800 -0.142 0.000 1.109 149 F CA -0.383 57.533 58.000 -0.140 0.000 1.132 149 F CB 0.794 39.724 39.000 -0.118 0.000 1.291 149 F HN 0.722 nan 8.300 nan 0.000 0.496 150 C N 1.923 121.142 119.300 -0.135 0.000 3.292 150 C HA 0.642 5.102 4.460 0.001 0.000 0.338 150 C C -0.695 174.171 174.990 -0.206 0.000 1.323 150 C CA -1.452 57.397 59.018 -0.283 0.000 1.232 150 C CB 1.733 29.027 27.740 -0.743 0.000 1.517 150 C HN 0.705 nan 8.230 nan 0.000 0.470 151 R N 1.088 121.505 120.500 -0.138 0.000 2.637 151 R HA 0.504 4.844 4.340 0.001 0.000 0.269 151 R C 1.376 177.619 176.300 -0.095 0.000 1.089 151 R CA 0.365 56.401 56.100 -0.106 0.000 1.177 151 R CB 0.601 30.882 30.300 -0.031 0.000 1.091 151 R HN 1.118 nan 8.270 nan 0.000 0.540 152 A N 1.606 124.373 122.820 -0.088 0.000 2.019 152 A HA -0.162 4.158 4.320 0.001 0.000 0.219 152 A C 1.387 178.950 177.584 -0.036 0.000 1.164 152 A CA 1.430 53.428 52.037 -0.064 0.000 0.644 152 A CB -0.216 18.746 19.000 -0.063 0.000 0.805 152 A HN 0.724 nan 8.150 nan 0.000 0.449 153 E N 0.175 120.361 120.200 -0.024 0.000 2.511 153 E HA -0.028 4.323 4.350 0.001 0.000 0.196 153 E C 1.122 177.728 176.600 0.009 0.000 1.066 153 E CA 0.953 57.350 56.400 -0.005 0.000 0.871 153 E CB 0.006 29.709 29.700 0.005 0.000 0.863 153 E HN 0.800 nan 8.360 nan 0.000 0.520 154 E N 0.074 120.281 120.200 0.011 0.000 2.539 154 E HA -0.021 4.330 4.350 0.001 0.000 0.215 154 E C 1.275 177.916 176.600 0.068 0.000 0.965 154 E CA 0.135 56.566 56.400 0.052 0.000 1.019 154 E CB 0.318 30.072 29.700 0.089 0.000 1.059 154 E HN 0.396 nan 8.360 nan 0.000 0.496 155 E N 1.886 122.108 120.200 0.037 0.000 2.152 155 E HA -0.237 4.113 4.350 0.001 0.000 0.192 155 E C 1.815 178.398 176.600 -0.029 0.000 0.983 155 E CA 1.035 57.471 56.400 0.061 0.000 0.818 155 E CB -0.134 29.540 29.700 -0.042 0.000 0.758 155 E HN 0.189 nan 8.360 nan 0.000 0.467 156 E N 2.234 122.402 120.200 -0.054 0.000 2.095 156 E HA -0.228 4.123 4.350 0.001 0.000 0.212 156 E C -0.611 175.921 176.600 -0.113 0.000 1.044 156 E CA 2.596 58.954 56.400 -0.071 0.000 0.857 156 E CB -0.805 28.864 29.700 -0.051 0.000 0.764 156 E HN 0.233 nan 8.360 nan 0.000 0.462 157 P HA -0.193 nan 4.420 nan 0.000 0.216 157 P C 0.736 177.911 177.300 -0.208 0.000 1.157 157 P CA 1.845 64.799 63.100 -0.244 0.000 0.880 157 P CB -0.210 31.257 31.700 -0.388 0.000 0.791 158 Y N -0.971 119.281 120.300 -0.079 0.000 2.114 158 Y HA -0.169 4.382 4.550 0.001 0.000 0.284 158 Y C 2.465 178.236 175.900 -0.215 0.000 1.143 158 Y CA 0.828 58.856 58.100 -0.119 0.000 1.135 158 Y CB -1.768 36.377 38.460 -0.525 0.000 0.980 158 Y HN -0.251 nan 8.280 nan 0.000 0.499 159 V N 0.452 120.215 119.914 -0.252 0.000 2.282 159 V HA -0.357 3.763 4.120 0.001 0.000 0.249 159 V C 2.352 178.505 176.094 0.099 0.000 1.057 159 V CA 2.295 64.553 62.300 -0.070 0.000 1.032 159 V CB -0.607 31.194 31.823 -0.037 0.000 0.645 159 V HN 0.374 nan 8.190 nan 0.000 0.447 160 R N 0.082 120.598 120.500 0.027 0.000 2.073 160 R HA -0.063 4.278 4.340 0.001 0.000 0.229 160 R C 2.025 178.318 176.300 -0.012 0.000 1.120 160 R CA 1.412 57.520 56.100 0.012 0.000 0.967 160 R CB -0.396 29.888 30.300 -0.026 0.000 0.862 160 R HN 0.499 nan 8.270 nan 0.000 0.436 161 N N -0.206 118.467 118.700 -0.045 0.000 2.515 161 N HA -0.076 4.664 4.740 0.001 0.000 0.185 161 N C -0.429 174.796 175.510 -0.475 0.000 1.109 161 N CA 0.914 53.817 53.050 -0.245 0.000 0.903 161 N CB 0.290 38.594 38.487 -0.305 0.000 0.969 161 N HN 0.230 nan 8.380 nan 0.000 0.450 162 Y N -0.167 120.225 120.300 0.152 0.000 2.584 162 Y HA 0.296 4.846 4.550 0.000 0.000 0.358 162 Y C -1.742 174.267 175.900 0.181 0.000 1.028 162 Y CA -1.844 56.365 58.100 0.183 0.000 1.148 162 Y CB 1.508 40.227 38.460 0.431 0.000 1.126 162 Y HN -0.026 nan 8.280 nan 0.000 0.658 163 P HA -0.138 nan 4.420 nan 0.000 0.234 163 P C 0.627 177.971 177.300 0.073 0.000 1.167 163 P CA 1.153 64.325 63.100 0.120 0.000 0.763 163 P CB 0.491 32.219 31.700 0.047 0.000 0.835 164 E N -0.948 119.237 120.200 -0.026 0.000 2.481 164 E HA 0.010 4.360 4.350 0.001 0.000 0.195 164 E C 0.198 176.738 176.600 -0.100 0.000 1.047 164 E CA 0.370 56.682 56.400 -0.147 0.000 0.867 164 E CB -0.333 29.167 29.700 -0.333 0.000 0.858 164 E HN 0.217 nan 8.360 nan 0.000 0.513 165 F N 0.893 120.901 119.950 0.095 0.000 2.575 165 F HA 0.561 5.088 4.527 0.000 0.000 0.330 165 F C 0.254 176.008 175.800 -0.077 0.000 1.056 165 F CA -1.796 56.152 58.000 -0.087 0.000 0.964 165 F CB 1.344 40.168 39.000 -0.293 0.000 1.258 165 F HN -0.237 nan 8.300 nan 0.000 0.484 166 R N 1.133 121.620 120.500 -0.021 0.000 2.476 166 R HA 0.556 4.896 4.340 0.001 0.000 0.305 166 R C -2.174 174.024 176.300 -0.170 0.000 0.965 166 R CA -0.453 55.660 56.100 0.021 0.000 0.867 166 R CB 0.233 30.557 30.300 0.040 0.000 1.176 166 R HN 0.352 nan 8.270 nan 0.000 0.447 167 F N 4.384 124.379 119.950 0.076 0.000 2.391 167 F HA 0.410 4.937 4.527 0.001 0.000 0.359 167 F C -0.156 175.664 175.800 0.032 0.000 1.122 167 F CA -0.751 57.268 58.000 0.032 0.000 1.120 167 F CB 1.644 40.666 39.000 0.036 0.000 1.142 167 F HN 0.095 nan 8.300 nan 0.000 0.483 168 V N 4.489 124.485 119.914 0.137 0.000 2.350 168 V HA 0.389 4.509 4.120 0.001 0.000 0.285 168 V C 0.109 176.305 176.094 0.170 0.000 1.014 168 V CA -1.053 61.323 62.300 0.125 0.000 0.831 168 V CB 1.305 33.176 31.823 0.080 0.000 1.000 168 V HN 0.663 nan 8.190 nan 0.000 0.433 169 R N 4.869 125.444 120.500 0.124 0.000 2.438 169 R HA 0.198 4.539 4.340 0.001 0.000 0.287 169 R C 0.576 176.958 176.300 0.137 0.000 1.077 169 R CA -0.080 56.060 56.100 0.067 0.000 1.034 169 R CB 0.527 30.810 30.300 -0.028 0.000 0.993 169 R HN 0.912 nan 8.270 nan 0.000 0.459 170 W N 3.194 124.490 121.300 -0.007 0.000 2.355 170 W HA 0.189 4.849 4.660 0.001 0.000 0.303 170 W C -0.634 175.932 176.519 0.078 0.000 0.939 170 W CA -0.255 57.100 57.345 0.016 0.000 1.377 170 W CB -0.063 29.398 29.460 0.002 0.000 1.048 170 W HN 0.576 nan 8.180 nan 0.000 0.542 171 H N 0.540 119.119 119.070 -0.818 0.000 2.990 171 H HA 0.269 4.826 4.556 0.000 0.000 0.343 171 H C 0.539 175.560 175.328 -0.511 0.000 1.270 171 H CA -0.130 55.469 56.048 -0.748 0.000 1.118 171 H CB 1.898 30.843 29.762 -1.362 0.000 1.861 171 H HN -0.382 nan 8.280 nan 0.000 0.544 172 D N 0.933 120.780 120.400 -0.922 0.000 2.144 172 D HA -0.088 4.553 4.640 0.001 0.000 0.199 172 D C 1.449 177.532 176.300 -0.360 0.000 0.984 172 D CA 2.026 55.706 54.000 -0.534 0.000 0.834 172 D CB 0.192 40.686 40.800 -0.510 0.000 0.955 172 D HN 0.292 nan 8.370 nan 0.000 0.465 173 V N -2.942 116.829 119.914 -0.237 0.000 3.176 173 V HA 0.420 4.541 4.120 0.001 0.000 0.332 173 V C 0.158 176.135 176.094 -0.194 0.000 1.414 173 V CA -0.457 61.676 62.300 -0.277 0.000 1.133 173 V CB 0.351 31.788 31.823 -0.643 0.000 1.088 173 V HN -0.029 nan 8.190 nan 0.000 0.473 174 S N -0.114 115.356 115.700 -0.383 0.000 2.546 174 S HA 0.696 5.166 4.470 0.001 0.000 0.272 174 S C -0.739 173.489 174.600 -0.620 0.000 1.140 174 S CA 0.125 57.968 58.200 -0.595 0.000 0.920 174 S CB 2.227 65.031 63.200 -0.659 0.000 1.083 174 S HN 0.625 nan 8.310 nan 0.000 0.476 175 T N 2.494 116.876 114.554 -0.288 0.000 2.900 175 T HA 0.478 4.829 4.350 0.001 0.000 0.295 175 T C -1.577 173.191 174.700 0.114 0.000 1.044 175 T CA -0.632 61.465 62.100 -0.004 0.000 0.995 175 T CB 1.172 70.045 68.868 0.008 0.000 1.072 175 T HN 0.620 nan 8.240 nan 0.000 0.473 176 D N 2.059 122.578 120.400 0.199 0.000 2.341 176 D HA 0.362 5.002 4.640 0.001 0.000 0.245 176 D C -0.342 175.849 176.300 -0.183 0.000 1.106 176 D CA 0.014 54.005 54.000 -0.016 0.000 0.905 176 D CB 1.648 42.424 40.800 -0.041 0.000 1.202 176 D HN 0.276 nan 8.370 nan 0.000 0.426 177 V N 3.917 123.635 119.914 -0.327 0.000 2.304 177 V HA 0.305 4.425 4.120 0.001 0.000 0.278 177 V C 0.265 176.074 176.094 -0.474 0.000 1.018 177 V CA -0.579 61.360 62.300 -0.601 0.000 0.814 177 V CB 0.599 31.968 31.823 -0.756 0.000 1.021 177 V HN 0.268 nan 8.190 nan 0.000 0.440 178 L N 5.320 126.333 121.223 -0.350 0.000 2.286 178 L HA 0.754 5.095 4.340 0.001 0.000 0.265 178 L C -2.495 174.334 176.870 -0.069 0.000 1.012 178 L CA -2.336 52.400 54.840 -0.174 0.000 0.818 178 L CB 2.258 44.274 42.059 -0.072 0.000 1.337 178 L HN 0.282 nan 8.230 nan 0.000 0.438 179 P HA 0.166 nan 4.420 nan 0.000 0.279 179 P C -0.734 176.633 177.300 0.112 0.000 1.239 179 P CA -0.295 62.908 63.100 0.171 0.000 0.789 179 P CB 1.348 33.138 31.700 0.150 0.000 0.933 180 A N 2.426 125.319 122.820 0.122 0.000 2.546 180 A HA 0.398 4.719 4.320 0.001 0.000 0.243 180 A C 1.502 179.120 177.584 0.056 0.000 1.063 180 A CA 1.006 53.091 52.037 0.079 0.000 0.757 180 A CB -1.468 17.575 19.000 0.073 0.000 0.991 180 A HN 0.888 nan 8.150 nan 0.000 0.503 181 G N 1.546 110.369 108.800 0.038 0.000 2.232 181 G HA2 0.013 3.974 3.960 0.001 0.000 0.226 181 G HA3 0.013 3.974 3.960 0.001 0.000 0.226 181 G C 0.808 175.715 174.900 0.011 0.000 0.996 181 G CA 0.285 45.397 45.100 0.020 0.000 0.626 181 G HN 1.973 nan 8.290 nan 0.000 0.509 182 G N 0.162 108.980 108.800 0.030 0.000 2.372 182 G HA2 0.738 4.698 3.960 0.001 0.000 0.283 182 G HA3 0.738 4.698 3.960 0.001 0.000 0.283 182 G C 0.032 174.934 174.900 0.002 0.000 1.177 182 G CA 1.008 46.125 45.100 0.029 0.000 0.842 182 G HN 1.771 nan 8.290 nan 0.000 0.503 183 S N 0.476 116.162 115.700 -0.023 0.000 2.565 183 S HA 0.311 4.782 4.470 0.001 0.000 0.274 183 S C 0.704 175.262 174.600 -0.070 0.000 1.144 183 S CA -0.391 57.783 58.200 -0.044 0.000 0.849 183 S CB 1.662 64.820 63.200 -0.071 0.000 1.103 183 S HN 0.861 nan 8.310 nan 0.000 0.455 184 K N 0.935 121.297 120.400 -0.063 0.000 2.209 184 K HA 0.056 4.377 4.320 0.001 0.000 0.204 184 K C 1.893 178.385 176.600 -0.180 0.000 1.048 184 K CA 1.320 57.557 56.287 -0.083 0.000 0.940 184 K CB -0.604 31.862 32.500 -0.055 0.000 0.729 184 K HN 0.663 nan 8.250 nan 0.000 0.451 185 A N 1.689 124.383 122.820 -0.210 0.000 1.933 185 A HA -0.189 4.131 4.320 0.001 0.000 0.218 185 A C 2.099 179.375 177.584 -0.512 0.000 1.175 185 A CA 1.724 53.556 52.037 -0.340 0.000 0.628 185 A CB -0.450 18.368 19.000 -0.303 0.000 0.814 185 A HN 0.471 nan 8.150 nan 0.000 0.444 186 E N -0.004 119.973 120.200 -0.373 0.000 2.106 186 E HA -0.019 4.331 4.350 0.001 0.000 0.192 186 E C 1.969 178.380 176.600 -0.315 0.000 0.984 186 E CA 1.335 57.520 56.400 -0.359 0.000 0.806 186 E CB -0.682 28.884 29.700 -0.223 0.000 0.750 186 E HN 0.411 nan 8.360 nan 0.000 0.458 187 G N 0.608 109.271 108.800 -0.230 0.000 2.422 187 G HA2 -0.214 3.747 3.960 0.001 0.000 0.218 187 G HA3 -0.214 3.747 3.960 0.001 0.000 0.218 187 G C 1.660 176.433 174.900 -0.213 0.000 1.146 187 G CA 0.832 45.827 45.100 -0.176 0.000 0.769 187 G HN 0.317 nan 8.290 nan 0.000 0.547 188 I N 0.178 120.562 120.570 -0.310 0.000 2.286 188 I HA -0.034 4.136 4.170 0.001 0.000 0.248 188 I C 2.025 178.042 176.117 -0.168 0.000 1.115 188 I CA 0.299 61.361 61.300 -0.397 0.000 1.392 188 I CB -0.116 37.505 38.000 -0.632 0.000 1.065 188 I HN 0.096 nan 8.210 nan 0.000 0.418 193 E N 2.322 122.519 120.200 -0.006 0.000 2.046 193 E HA -0.076 4.274 4.350 0.001 0.000 0.190 193 E C 1.542 178.118 176.600 -0.041 0.000 0.982 193 E CA 1.397 57.785 56.400 -0.020 0.000 0.800 193 E CB 0.222 29.902 29.700 -0.032 0.000 0.756 193 E HN 0.318 nan 8.360 nan 0.000 0.449 194 K N 0.445 120.806 120.400 -0.064 0.000 2.057 194 K HA -0.092 4.228 4.320 0.001 0.000 0.206 194 K C 2.107 178.632 176.600 -0.124 0.000 1.050 194 K CA 0.853 57.091 56.287 -0.081 0.000 0.935 194 K CB -0.291 32.155 32.500 -0.089 0.000 0.715 194 K HN 0.240 nan 8.250 nan 0.000 0.439 195 L N -0.018 121.103 121.223 -0.170 0.000 2.478 195 L HA 0.039 4.379 4.340 0.001 0.000 0.223 195 L C 0.949 177.773 176.870 -0.078 0.000 1.140 195 L CA 0.582 55.292 54.840 -0.217 0.000 0.842 195 L CB -0.548 41.330 42.059 -0.302 0.000 0.953 195 L HN 0.381 nan 8.230 nan 0.000 0.452 196 G N 1.378 110.152 108.800 -0.043 0.000 2.212 196 G HA2 -0.268 3.692 3.960 0.001 0.000 0.255 196 G HA3 -0.268 3.692 3.960 0.001 0.000 0.255 196 G C -0.029 174.875 174.900 0.005 0.000 1.062 196 G CA -0.175 44.917 45.100 -0.014 0.000 0.815 196 G HN 0.301 nan 8.290 nan 0.000 0.497 197 I N 0.756 121.336 120.570 0.017 0.000 2.354 197 I HA 0.274 4.445 4.170 0.001 0.000 0.292 197 I C -0.228 175.899 176.117 0.016 0.000 0.989 197 I CA -0.961 60.359 61.300 0.034 0.000 1.188 197 I CB 1.189 39.236 38.000 0.078 0.000 1.342 197 I HN -0.038 nan 8.210 nan 0.000 0.457 198 D N 6.256 126.653 120.400 -0.005 0.000 2.382 198 D HA 0.073 4.714 4.640 0.001 0.000 0.245 198 D C 0.997 177.256 176.300 -0.067 0.000 1.120 198 D CA -0.091 53.888 54.000 -0.034 0.000 0.890 198 D CB 1.492 42.269 40.800 -0.040 0.000 1.201 198 D HN 0.445 nan 8.370 nan 0.000 0.433 199 K N 1.476 121.806 120.400 -0.117 0.000 2.127 199 K HA -0.220 4.101 4.320 0.001 0.000 0.208 199 K C 1.561 178.028 176.600 -0.222 0.000 1.047 199 K CA 1.352 57.514 56.287 -0.210 0.000 0.927 199 K CB 0.061 32.375 32.500 -0.309 0.000 0.716 199 K HN 0.340 nan 8.250 nan 0.000 0.450 200 K N 0.388 120.682 120.400 -0.176 0.000 2.286 200 K HA -0.158 4.162 4.320 0.001 0.000 0.203 200 K C 0.823 177.299 176.600 -0.207 0.000 1.045 200 K CA 1.263 57.443 56.287 -0.179 0.000 0.935 200 K CB 0.021 32.456 32.500 -0.109 0.000 0.737 200 K HN 0.232 nan 8.250 nan 0.000 0.460 201 D N 0.269 120.584 120.400 -0.141 0.000 2.402 201 D HA 0.050 4.690 4.640 0.001 0.000 0.216 201 D C -0.489 175.796 176.300 -0.026 0.000 1.128 201 D CA 0.152 54.126 54.000 -0.043 0.000 0.833 201 D CB 0.738 41.563 40.800 0.041 0.000 0.971 201 D HN -0.120 nan 8.370 nan 0.000 0.503 202 V N 1.696 121.495 119.914 -0.193 0.000 2.394 202 V HA 0.271 4.391 4.120 0.001 0.000 0.282 202 V C -0.514 175.422 176.094 -0.263 0.000 1.031 202 V CA -0.561 61.714 62.300 -0.042 0.000 0.881 202 V CB 0.594 32.434 31.823 0.029 0.000 0.982 202 V HN -0.011 nan 8.190 nan 0.000 0.451 203 Y N 2.359 122.705 120.300 0.077 0.000 2.549 203 Y HA 0.844 5.394 4.550 -0.000 0.000 0.339 203 Y C 0.321 176.285 175.900 0.107 0.000 1.053 203 Y CA -0.790 57.335 58.100 0.042 0.000 1.105 203 Y CB 2.207 40.688 38.460 0.036 0.000 1.258 203 Y HN 0.715 nan 8.280 nan 0.000 0.478 204 A N 1.746 124.677 122.820 0.184 0.000 2.547 204 A HA 0.789 5.109 4.320 0.001 0.000 0.297 204 A C -2.068 175.582 177.584 0.109 0.000 1.056 204 A CA -0.649 51.499 52.037 0.186 0.000 0.688 204 A CB 0.810 19.898 19.000 0.147 0.000 1.282 204 A HN 0.624 nan 8.150 nan 0.000 0.400 205 F N 1.123 121.093 119.950 0.032 0.000 2.477 205 F HA 0.654 5.181 4.527 0.000 0.000 0.335 205 F C 0.856 176.756 175.800 0.167 0.000 1.130 205 F CA -0.023 58.069 58.000 0.154 0.000 0.948 205 F CB 2.760 41.944 39.000 0.308 0.000 1.154 205 F HN 0.861 nan 8.300 nan 0.000 0.439 206 G N 1.587 110.542 108.800 0.258 0.000 2.733 206 G HA2 0.424 4.384 3.960 0.001 0.000 0.288 206 G HA3 0.424 4.384 3.960 0.001 0.000 0.288 206 G C -1.101 173.897 174.900 0.162 0.000 1.373 206 G CA -0.386 44.827 45.100 0.188 0.000 0.895 206 G HN 0.576 nan 8.290 nan 0.000 0.479 207 D N -1.975 118.501 120.400 0.127 0.000 2.212 207 D HA 0.199 4.839 4.640 0.001 0.000 0.311 207 D C 1.165 177.519 176.300 0.091 0.000 1.091 207 D CA 0.864 54.932 54.000 0.113 0.000 0.910 207 D CB 0.351 41.220 40.800 0.115 0.000 1.707 207 D HN 0.743 nan 8.370 nan 0.000 0.522 208 G N 0.229 109.071 108.800 0.070 0.000 2.521 208 G HA2 0.413 4.374 3.960 0.001 0.000 0.323 208 G HA3 0.413 4.374 3.960 0.001 0.000 0.323 208 G C 0.782 175.690 174.900 0.014 0.000 1.211 208 G CA -0.565 44.561 45.100 0.043 0.000 0.979 208 G HN 0.156 nan 8.290 nan 0.000 0.490 209 L N -0.024 121.178 121.223 -0.036 0.000 2.191 209 L HA -0.125 4.216 4.340 0.001 0.000 0.212 209 L C 2.526 179.377 176.870 -0.032 0.000 1.103 209 L CA 1.627 56.423 54.840 -0.073 0.000 0.769 209 L CB -0.419 41.553 42.059 -0.145 0.000 0.908 209 L HN 0.813 nan 8.230 nan 0.000 0.438 210 N N -1.607 117.084 118.700 -0.016 0.000 2.571 210 N HA -0.140 4.600 4.740 0.001 0.000 0.189 210 N C 0.781 176.288 175.510 -0.004 0.000 1.154 210 N CA 0.508 53.552 53.050 -0.011 0.000 0.907 210 N CB -0.027 38.454 38.487 -0.010 0.000 0.977 210 N HN 0.303 nan 8.380 nan 0.000 0.449 211 D N 0.409 120.814 120.400 0.009 0.000 2.369 211 D HA 0.145 4.786 4.640 0.001 0.000 0.211 211 D C 1.699 178.012 176.300 0.023 0.000 1.077 211 D CA -0.093 53.921 54.000 0.024 0.000 0.842 211 D CB 0.390 41.221 40.800 0.052 0.000 0.947 211 D HN 0.391 nan 8.370 nan 0.000 0.509 212 I N 1.138 121.715 120.570 0.013 0.000 2.179 212 I HA -0.189 3.981 4.170 0.001 0.000 0.242 212 I C 1.659 177.787 176.117 0.019 0.000 1.088 212 I CA 0.957 62.267 61.300 0.016 0.000 1.357 212 I CB -0.074 37.929 38.000 0.006 0.000 1.051 212 I HN 0.022 nan 8.210 nan 0.000 0.409 216 S N -0.873 114.851 115.700 0.040 0.000 2.470 216 S HA -0.028 4.442 4.470 0.001 0.000 0.225 216 S C 1.841 176.467 174.600 0.042 0.000 1.006 216 S CA 0.950 59.168 58.200 0.029 0.000 0.934 216 S CB -0.481 62.741 63.200 0.036 0.000 0.778 216 S HN 0.338 nan 8.310 nan 0.000 0.517 217 F N 3.874 123.787 119.950 -0.062 0.000 2.187 217 F HA 0.200 4.728 4.527 0.001 0.000 0.295 217 F C 0.999 176.749 175.800 -0.084 0.000 1.091 217 F CA 0.531 58.487 58.000 -0.074 0.000 1.308 217 F CB -0.213 38.734 39.000 -0.088 0.000 1.030 217 F HN 0.148 nan 8.300 nan 0.000 0.487 218 V N 0.120 119.883 119.914 -0.252 0.000 3.376 218 V HA 0.313 4.434 4.120 0.001 0.000 0.303 218 V C 1.619 177.502 176.094 -0.351 0.000 1.100 218 V CA -0.012 62.072 62.300 -0.360 0.000 1.126 218 V CB 0.067 31.823 31.823 -0.111 0.000 1.085 218 V HN 0.325 nan 8.190 nan 0.000 0.480 219 G N 0.902 109.482 108.800 -0.365 0.000 2.421 219 G HA2 -0.002 3.958 3.960 0.001 0.000 0.216 219 G HA3 -0.002 3.958 3.960 0.001 0.000 0.216 219 G C 0.687 175.403 174.900 -0.307 0.000 1.171 219 G CA 1.137 46.032 45.100 -0.342 0.000 0.775 219 G HN 0.871 nan 8.290 nan 0.000 0.543 220 T N 0.506 114.839 114.554 -0.368 0.000 2.934 220 T HA 0.559 4.909 4.350 0.001 0.000 0.328 220 T C 0.093 174.703 174.700 -0.149 0.000 1.068 220 T CA -0.209 61.741 62.100 -0.250 0.000 1.018 220 T CB 1.474 70.165 68.868 -0.295 0.000 1.009 220 T HN 0.329 nan 8.240 nan 0.000 0.471 221 G N 1.769 110.511 108.800 -0.097 0.000 2.356 221 G HA2 0.577 4.537 3.960 0.001 0.000 0.298 221 G HA3 0.577 4.537 3.960 0.001 0.000 0.298 221 G C -0.683 174.164 174.900 -0.088 0.000 1.145 221 G CA -0.414 44.642 45.100 -0.073 0.000 0.850 221 G HN 0.624 nan 8.290 nan 0.000 0.487 222 V N 1.478 121.275 119.914 -0.195 0.000 2.487 222 V HA 0.731 4.851 4.120 0.001 0.000 0.298 222 V C 0.497 176.522 176.094 -0.115 0.000 1.028 222 V CA -0.677 61.472 62.300 -0.251 0.000 0.860 222 V CB 0.977 32.272 31.823 -0.880 0.000 0.991 222 V HN 1.104 nan 8.190 nan 0.000 0.427 226 N N 1.807 120.530 118.700 0.038 0.000 2.458 226 N HA 0.515 5.255 4.740 0.001 0.000 0.274 226 N C 0.459 175.998 175.510 0.048 0.000 1.242 226 N CA 0.448 53.517 53.050 0.031 0.000 0.904 226 N CB 1.414 39.920 38.487 0.032 0.000 1.206 226 N HN 0.543 nan 8.380 nan 0.000 0.510 227 A N -0.006 122.848 122.820 0.056 0.000 2.304 227 A HA 0.204 4.524 4.320 0.001 0.000 0.271 227 A C 0.180 177.819 177.584 0.092 0.000 1.091 227 A CA -0.350 51.737 52.037 0.085 0.000 0.812 227 A CB 0.194 19.246 19.000 0.086 0.000 1.056 227 A HN 0.513 nan 8.150 nan 0.000 0.489 228 H N -0.190 118.894 119.070 0.023 0.000 2.948 228 H HA 0.051 4.608 4.556 0.000 0.000 0.351 228 H C 1.095 176.429 175.328 0.010 0.000 1.079 228 H CA 1.102 57.160 56.048 0.017 0.000 1.407 228 H CB 0.576 30.350 29.762 0.020 0.000 1.373 228 H HN 0.796 nan 8.280 nan 0.000 0.605 229 E N 2.439 122.519 120.200 -0.200 0.000 2.153 229 E HA -0.171 4.180 4.350 0.001 0.000 0.194 229 E C 1.434 178.090 176.600 0.093 0.000 0.988 229 E CA 0.865 57.227 56.400 -0.064 0.000 0.811 229 E CB 0.196 29.810 29.700 -0.144 0.000 0.746 229 E HN 0.665 nan 8.360 nan 0.000 0.466 230 E N 0.320 120.727 120.200 0.344 0.000 2.268 230 E HA -0.101 4.250 4.350 0.001 0.000 0.195 230 E C 2.084 178.769 176.600 0.142 0.000 0.995 230 E CA 0.480 57.027 56.400 0.244 0.000 0.836 230 E CB 0.177 30.027 29.700 0.251 0.000 0.763 230 E HN 0.156 nan 8.360 nan 0.000 0.491 231 V N 1.054 121.064 119.914 0.161 0.000 2.446 231 V HA -0.132 3.988 4.120 0.001 0.000 0.244 231 V C 2.123 178.253 176.094 0.059 0.000 1.039 231 V CA 1.180 63.535 62.300 0.091 0.000 1.045 231 V CB -0.240 31.645 31.823 0.102 0.000 0.681 231 V HN 0.161 nan 8.190 nan 0.000 0.459 232 K N 0.113 120.544 120.400 0.052 0.000 2.211 232 K HA -0.136 4.184 4.320 0.001 0.000 0.203 232 K C 2.329 178.933 176.600 0.007 0.000 1.050 232 K CA 0.898 57.193 56.287 0.013 0.000 0.945 232 K CB -0.186 32.309 32.500 -0.007 0.000 0.732 232 K HN 0.275 nan 8.250 nan 0.000 0.451 233 R N 1.434 121.947 120.500 0.022 0.000 2.081 233 R HA -0.125 4.215 4.340 0.001 0.000 0.235 233 R C 2.117 178.424 176.300 0.012 0.000 1.131 233 R CA 1.837 57.947 56.100 0.015 0.000 0.960 233 R CB -0.149 30.167 30.300 0.027 0.000 0.856 233 R HN 0.186 nan 8.270 nan 0.000 0.436 234 V N -1.759 118.166 119.914 0.017 0.000 3.461 234 V HA 0.313 4.433 4.120 0.001 0.000 0.267 234 V C 0.896 176.992 176.094 0.004 0.000 1.186 234 V CA 0.448 62.755 62.300 0.011 0.000 1.154 234 V CB -0.551 31.282 31.823 0.017 0.000 0.802 234 V HN 0.236 nan 8.190 nan 0.000 0.474 235 A N 0.930 123.752 122.820 0.004 0.000 2.440 235 A HA 0.265 4.585 4.320 0.001 0.000 0.251 235 A C 0.956 178.544 177.584 0.007 0.000 1.089 235 A CA 0.200 52.236 52.037 -0.001 0.000 0.779 235 A CB 0.031 19.027 19.000 -0.007 0.000 1.022 235 A HN 0.463 nan 8.150 nan 0.000 0.492 236 D N 0.114 120.526 120.400 0.020 0.000 2.347 236 D HA 0.114 4.754 4.640 0.001 0.000 0.213 236 D C -0.602 175.787 176.300 0.148 0.000 0.985 236 D CA 1.389 55.417 54.000 0.047 0.000 0.879 236 D CB 0.157 40.967 40.800 0.016 0.000 0.919 236 D HN 0.467 nan 8.370 nan 0.000 0.526 237 F N 0.471 120.390 119.950 -0.051 0.000 2.654 237 F HA 0.242 4.769 4.527 0.000 0.000 0.314 237 F C -1.841 173.943 175.800 -0.027 0.000 1.116 237 F CA -0.858 57.124 58.000 -0.031 0.000 1.017 237 F CB 1.256 40.234 39.000 -0.036 0.000 1.285 237 F HN -0.429 nan 8.300 nan 0.000 0.448 238 V N 4.971 124.425 119.914 -0.768 0.000 2.398 238 V HA 0.510 4.630 4.120 0.001 0.000 0.286 238 V C 0.122 175.825 176.094 -0.652 0.000 1.026 238 V CA -0.351 61.667 62.300 -0.470 0.000 0.868 238 V CB 1.406 33.057 31.823 -0.286 0.000 0.982 238 V HN 0.921 nan 8.190 nan 0.000 0.443 239 T N 4.086 118.591 114.554 -0.082 0.000 2.880 239 T HA 0.451 4.801 4.350 0.001 0.000 0.279 239 T C 0.310 175.086 174.700 0.127 0.000 0.990 239 T CA -0.598 61.652 62.100 0.251 0.000 0.938 239 T CB 0.896 70.118 68.868 0.590 0.000 1.206 239 T HN 0.664 nan 8.240 nan 0.000 0.573 240 K N 1.323 121.809 120.400 0.143 0.000 2.156 240 K HA 0.289 4.609 4.320 0.001 0.000 0.242 240 K C -2.351 174.295 176.600 0.077 0.000 1.033 240 K CA -1.232 55.062 56.287 0.012 0.000 0.878 240 K CB -0.191 32.250 32.500 -0.099 0.000 1.057 240 K HN 0.397 nan 8.250 nan 0.000 0.505 241 P HA -0.080 nan 4.420 nan 0.000 0.272 241 P C 0.733 178.084 177.300 0.085 0.000 1.230 241 P CA -0.134 63.002 63.100 0.060 0.000 0.788 241 P CB 0.600 32.319 31.700 0.030 0.000 0.949 242 V N 1.765 121.732 119.914 0.089 0.000 2.380 242 V HA -0.212 3.908 4.120 0.001 0.000 0.251 242 V C 1.311 177.443 176.094 0.062 0.000 1.063 242 V CA 2.653 65.006 62.300 0.089 0.000 1.055 242 V CB -0.981 30.889 31.823 0.077 0.000 0.657 242 V HN 0.683 nan 8.190 nan 0.000 0.455 243 D N -1.584 118.844 120.400 0.045 0.000 2.319 243 D HA -0.020 4.620 4.640 0.001 0.000 0.230 243 D C 0.852 177.168 176.300 0.027 0.000 1.094 243 D CA 0.061 54.079 54.000 0.029 0.000 0.856 243 D CB -0.039 40.773 40.800 0.020 0.000 0.915 243 D HN 0.349 nan 8.370 nan 0.000 0.517 244 K N 1.124 121.548 120.400 0.040 0.000 2.896 244 K HA 0.107 4.427 4.320 0.001 0.000 0.210 244 K C -0.131 176.512 176.600 0.072 0.000 1.116 244 K CA -0.361 55.946 56.287 0.033 0.000 1.050 244 K CB 0.401 32.905 32.500 0.006 0.000 0.812 244 K HN 0.171 nan 8.250 nan 0.000 0.462 245 E N -0.830 119.427 120.200 0.095 0.000 2.791 245 E HA -0.224 4.126 4.350 0.001 0.000 0.271 245 E C 1.040 177.805 176.600 0.275 0.000 1.044 245 E CA 0.480 56.982 56.400 0.170 0.000 0.814 245 E CB -1.748 28.065 29.700 0.187 0.000 1.400 245 E HN 0.576 nan 8.360 nan 0.000 0.423 246 G N 1.121 110.053 108.800 0.220 0.000 2.513 246 G HA2 -0.283 3.677 3.960 0.001 0.000 0.219 246 G HA3 -0.283 3.677 3.960 0.001 0.000 0.219 246 G C 1.402 176.539 174.900 0.394 0.000 1.160 246 G CA 1.254 46.530 45.100 0.294 0.000 0.767 246 G HN 0.372 nan 8.290 nan 0.000 0.571 247 I N -0.848 119.886 120.570 0.272 0.000 2.252 247 I HA -0.115 4.056 4.170 0.001 0.000 0.245 247 I C 2.590 178.822 176.117 0.192 0.000 1.102 247 I CA 1.016 62.406 61.300 0.150 0.000 1.385 247 I CB -0.295 37.638 38.000 -0.111 0.000 1.064 247 I HN 0.449 nan 8.210 nan 0.000 0.414 248 W N 1.333 122.671 121.300 0.064 0.000 2.355 248 W HA -0.312 4.348 4.660 0.001 0.000 0.309 248 W C 2.570 179.164 176.519 0.125 0.000 1.206 248 W CA 1.574 58.955 57.345 0.060 0.000 1.284 248 W CB -0.688 28.800 29.460 0.047 0.000 1.145 248 W HN 0.186 nan 8.180 nan 0.000 0.502 249 Y N 1.396 121.854 120.300 0.262 0.000 2.145 249 Y HA -0.124 4.427 4.550 0.000 0.000 0.286 249 Y C 2.657 178.625 175.900 0.114 0.000 1.145 249 Y CA 3.114 61.319 58.100 0.175 0.000 1.148 249 Y CB -0.881 37.731 38.460 0.254 0.000 0.981 249 Y HN -0.083 nan 8.280 nan 0.000 0.507 250 G N 0.344 109.346 108.800 0.337 0.000 2.421 250 G HA2 -0.254 3.707 3.960 0.001 0.000 0.216 250 G HA3 -0.254 3.707 3.960 0.001 0.000 0.216 250 G C 1.650 176.554 174.900 0.007 0.000 1.171 250 G CA 1.243 46.525 45.100 0.304 0.000 0.775 250 G HN 0.453 nan 8.290 nan 0.000 0.543 251 L N -0.196 121.062 121.223 0.057 0.000 2.083 251 L HA -0.050 4.290 4.340 0.001 0.000 0.209 251 L C 2.803 179.463 176.870 -0.351 0.000 1.083 251 L CA 1.311 56.078 54.840 -0.122 0.000 0.752 251 L CB -0.249 41.708 42.059 -0.171 0.000 0.899 251 L HN 0.151 nan 8.230 nan 0.000 0.433 252 K N -0.308 119.798 120.400 -0.490 0.000 2.025 252 K HA -0.165 4.155 4.320 0.001 0.000 0.207 252 K C 2.269 178.610 176.600 -0.433 0.000 1.049 252 K CA 1.238 57.208 56.287 -0.529 0.000 0.933 252 K CB -0.047 32.093 32.500 -0.600 0.000 0.714 252 K HN 0.130 nan 8.250 nan 0.000 0.438 253 Q N 0.183 119.674 119.800 -0.516 0.000 2.084 253 Q HA -0.083 4.257 4.340 0.001 0.000 0.202 253 Q C 2.006 177.748 176.000 -0.430 0.000 0.978 253 Q CA 1.247 56.756 55.803 -0.491 0.000 0.844 253 Q CB -0.180 28.179 28.738 -0.632 0.000 0.898 253 Q HN 0.366 nan 8.270 nan 0.000 0.426 254 L N 0.758 121.715 121.223 -0.444 0.000 2.622 254 L HA -0.064 4.277 4.340 0.001 0.000 0.233 254 L C 0.387 177.104 176.870 -0.256 0.000 1.156 254 L CA 0.307 54.949 54.840 -0.331 0.000 0.866 254 L CB -0.307 41.581 42.059 -0.285 0.000 0.980 254 L HN 0.318 nan 8.230 nan 0.000 0.448 255 Q N -1.188 118.449 119.800 -0.272 0.000 2.494 255 Q HA -0.245 4.096 4.340 0.001 0.000 0.266 255 Q C 1.081 176.941 176.000 -0.232 0.000 1.053 255 Q CA 0.459 56.126 55.803 -0.227 0.000 1.029 255 Q CB -1.981 26.659 28.738 -0.163 0.000 1.423 255 Q HN 0.543 nan 8.270 nan 0.000 0.516 256 L N -0.549 120.500 121.223 -0.290 0.000 2.418 256 L HA 0.175 4.515 4.340 0.001 0.000 0.218 256 L C 1.223 177.942 176.870 -0.251 0.000 1.125 256 L CA 0.820 55.483 54.840 -0.295 0.000 0.835 256 L CB 0.243 42.076 42.059 -0.378 0.000 0.953 256 L HN 0.232 nan 8.230 nan 0.000 0.454 257 I N 0.000 120.392 120.570 -0.296 0.000 2.984 257 I HA 0.000 4.170 4.170 0.001 0.000 0.288 257 I CA 0.000 61.112 61.300 -0.313 0.000 1.566 257 I CB 0.000 37.677 38.000 -0.539 0.000 1.214 257 I HN 0.000 nan 8.210 nan 0.000 0.494