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 1tb4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKNVGFIGWR GMVGSVLMDR MSQENDFENL NPVFFTTSQA XXXXXXXXXX DATA SEQUENCE XXXLKSAFDI EELKKLDIIV TCQGGDYTNE VYPKLKATGW DGYWVDAASA DATA SEQUENCE LRMKDDAIIV LDPVNQHVIS EGLKKGIKTF VGGNCTVSLM LMAIGGLFEK DATA SEQUENCE DLVEWISVAT YQAASGAGAK NMRELLSQMG LLEQAVSSEL KDPASSILDI DATA SEQUENCE ERKVTAKMRA DNFPTDNFGA ALGGSLIPWI DKLPETGQTK EEWKGYAETN DATA SEQUENCE KILGLDNPIP VDGLCVRIGA LRCHSQAFTI KLKKDLPLEE IEQIIASHNE DATA SEQUENCE WVKVIPNDKE ITLRELTPAK VTGTLSVPVG RLRKLAMGPE YLAAFTVGDQ DATA SEQUENCE LLWGAAEPVR RILKQLVA 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.313 176.300 0.022 0.000 1.140 1 M CA 0.000 55.310 55.300 0.017 0.000 0.988 1 M CB 0.000 32.614 32.600 0.024 0.000 1.302 2 K N 2.087 122.496 120.400 0.014 0.000 2.355 2 K HA 0.269 4.590 4.320 0.003 0.000 0.270 2 K C -0.604 176.017 176.600 0.035 0.000 1.003 2 K CA -0.021 56.277 56.287 0.018 0.000 0.957 2 K CB 0.194 32.688 32.500 -0.010 0.000 0.939 2 K HN 0.520 nan 8.250 nan 0.000 0.482 3 N N 1.846 120.576 118.700 0.049 0.000 2.439 3 N HA 0.164 4.906 4.740 0.003 0.000 0.249 3 N C -0.801 174.737 175.510 0.047 0.000 1.003 3 N CA -0.330 52.757 53.050 0.062 0.000 0.942 3 N CB 1.295 39.831 38.487 0.081 0.000 1.115 3 N HN 0.099 nan 8.380 nan 0.000 0.505 4 V N 0.932 120.854 119.914 0.013 0.000 2.409 4 V HA 0.563 4.684 4.120 0.003 0.000 0.291 4 V C 0.805 176.777 176.094 -0.203 0.000 1.020 4 V CA -0.950 61.268 62.300 -0.136 0.000 0.848 4 V CB 1.620 33.305 31.823 -0.230 0.000 0.990 4 V HN 0.645 nan 8.190 nan 0.000 0.430 5 G N 3.311 111.968 108.800 -0.239 0.000 2.367 5 G HA2 0.667 4.629 3.960 0.003 0.000 0.314 5 G HA3 0.667 4.629 3.960 0.003 0.000 0.314 5 G C -1.235 173.405 174.900 -0.432 0.000 1.130 5 G CA -0.249 44.813 45.100 -0.062 0.000 0.864 5 G HN 0.403 nan 8.290 nan 0.000 0.486 6 F N 0.700 120.605 119.950 -0.076 0.000 2.482 6 F HA 0.583 5.110 4.527 0.001 0.000 0.331 6 F C 0.292 176.228 175.800 0.226 0.000 1.115 6 F CA -0.709 57.259 58.000 -0.054 0.000 0.955 6 F CB 2.161 41.016 39.000 -0.242 0.000 1.136 6 F HN 0.178 nan 8.300 nan 0.000 0.452 7 I N 1.291 122.000 120.570 0.232 0.000 2.608 7 I HA 0.594 4.766 4.170 0.003 0.000 0.295 7 I C 0.649 176.790 176.117 0.041 0.000 1.049 7 I CA -1.064 60.286 61.300 0.083 0.000 1.063 7 I CB 1.977 39.753 38.000 -0.373 0.000 1.248 7 I HN 0.772 nan 8.210 nan 0.000 0.424 8 G N 4.033 112.775 108.800 -0.097 0.000 2.179 8 G HA2 -0.217 3.745 3.960 0.003 0.000 0.257 8 G HA3 -0.217 3.745 3.960 0.003 0.000 0.257 8 G C 0.498 175.366 174.900 -0.054 0.000 1.010 8 G CA 0.585 45.591 45.100 -0.158 0.000 0.736 8 G HN 0.941 nan 8.290 nan 0.000 0.513 9 W N -0.643 120.704 121.300 0.079 0.000 2.825 9 W HA 0.207 4.870 4.660 0.005 0.000 0.243 9 W C 1.319 177.874 176.519 0.061 0.000 1.293 9 W CA 0.525 57.943 57.345 0.122 0.000 1.403 9 W CB -0.491 29.122 29.460 0.256 0.000 1.134 9 W HN 0.369 nan 8.180 nan 0.000 0.666 10 R N 0.576 120.753 120.500 -0.537 0.000 2.312 10 R HA 0.172 4.513 4.340 0.003 0.000 0.205 10 R C 1.708 177.874 176.300 -0.224 0.000 0.904 10 R CA 0.368 56.190 56.100 -0.463 0.000 1.052 10 R CB 0.103 29.941 30.300 -0.770 0.000 1.014 10 R HN 0.036 nan 8.270 nan 0.000 0.503 11 G N 0.581 109.281 108.800 -0.167 0.000 2.570 11 G HA2 -0.051 3.910 3.960 0.003 0.000 0.276 11 G HA3 -0.051 3.910 3.960 0.003 0.000 0.276 11 G C 0.650 175.523 174.900 -0.046 0.000 1.346 11 G CA -0.463 44.580 45.100 -0.096 0.000 1.034 11 G HN 0.051 nan 8.290 nan 0.000 0.512 12 M N -0.912 118.671 119.600 -0.028 0.000 2.077 12 M HA -0.077 4.404 4.480 0.003 0.000 0.261 12 M C 2.474 178.775 176.300 0.003 0.000 1.070 12 M CA 1.448 56.741 55.300 -0.011 0.000 1.125 12 M CB -0.277 32.318 32.600 -0.008 0.000 1.339 12 M HN 0.237 nan 8.290 nan 0.000 0.409 13 V N 0.523 120.441 119.914 0.007 0.000 2.295 13 V HA -0.197 3.925 4.120 0.003 0.000 0.246 13 V C 2.610 178.726 176.094 0.037 0.000 1.049 13 V CA 2.107 64.417 62.300 0.017 0.000 1.024 13 V CB -1.764 30.072 31.823 0.022 0.000 0.648 13 V HN 0.750 nan 8.190 nan 0.000 0.447 14 G N -0.537 108.292 108.800 0.049 0.000 2.469 14 G HA2 -0.270 3.692 3.960 0.003 0.000 0.219 14 G HA3 -0.270 3.692 3.960 0.003 0.000 0.219 14 G C 1.840 176.821 174.900 0.135 0.000 1.150 14 G CA 1.303 46.471 45.100 0.113 0.000 0.763 14 G HN 0.519 nan 8.290 nan 0.000 0.561 15 S N -0.194 115.556 115.700 0.083 0.000 2.382 15 S HA -0.086 4.386 4.470 0.003 0.000 0.228 15 S C 2.473 177.110 174.600 0.062 0.000 1.027 15 S CA 1.056 59.305 58.200 0.082 0.000 0.991 15 S CB -0.148 63.074 63.200 0.037 0.000 0.823 15 S HN 0.196 nan 8.310 nan 0.000 0.469 16 V N 1.727 121.662 119.914 0.034 0.000 2.427 16 V HA -0.108 4.013 4.120 0.003 0.000 0.248 16 V C 2.200 178.299 176.094 0.008 0.000 1.051 16 V CA 1.358 63.662 62.300 0.007 0.000 1.048 16 V CB -0.598 31.214 31.823 -0.018 0.000 0.666 16 V HN 0.373 nan 8.190 nan 0.000 0.456 17 L N -0.475 120.767 121.223 0.032 0.000 1.994 17 L HA -0.151 4.190 4.340 0.003 0.000 0.208 17 L C 2.362 179.268 176.870 0.060 0.000 1.071 17 L CA 2.128 56.988 54.840 0.034 0.000 0.745 17 L CB -0.606 41.502 42.059 0.081 0.000 0.892 17 L HN 0.152 nan 8.230 nan 0.000 0.431 18 M N -0.479 119.200 119.600 0.131 0.000 2.080 18 M HA -0.221 4.260 4.480 0.003 0.000 0.260 18 M C 2.024 178.412 176.300 0.146 0.000 1.068 18 M CA 1.683 57.096 55.300 0.189 0.000 1.109 18 M CB -1.495 31.235 32.600 0.218 0.000 1.342 18 M HN 0.332 nan 8.290 nan 0.000 0.405 19 D N -0.263 120.187 120.400 0.083 0.000 2.084 19 D HA -0.136 4.505 4.640 0.003 0.000 0.194 19 D C 2.198 178.514 176.300 0.027 0.000 0.990 19 D CA 1.011 55.041 54.000 0.050 0.000 0.826 19 D CB -0.269 40.545 40.800 0.024 0.000 0.971 19 D HN 0.217 nan 8.370 nan 0.000 0.453 20 R N 0.215 120.709 120.500 -0.009 0.000 2.081 20 R HA -0.006 4.335 4.340 0.003 0.000 0.235 20 R C 2.407 178.673 176.300 -0.057 0.000 1.131 20 R CA 0.584 56.654 56.100 -0.050 0.000 0.960 20 R CB -0.618 29.621 30.300 -0.101 0.000 0.856 20 R HN 0.337 nan 8.270 nan 0.000 0.436 21 M N -0.037 119.521 119.600 -0.070 0.000 2.159 21 M HA -0.133 4.348 4.480 0.003 0.000 0.263 21 M C 2.251 178.513 176.300 -0.063 0.000 1.063 21 M CA 1.478 56.667 55.300 -0.185 0.000 1.110 21 M CB -0.114 32.215 32.600 -0.452 0.000 1.374 21 M HN 0.023 nan 8.290 nan 0.000 0.411 22 S N 0.109 115.887 115.700 0.129 0.000 2.355 22 S HA -0.171 4.300 4.470 0.003 0.000 0.222 22 S C 1.766 176.412 174.600 0.077 0.000 1.031 22 S CA 1.170 59.483 58.200 0.188 0.000 0.993 22 S CB -0.310 62.980 63.200 0.151 0.000 0.859 22 S HN 0.492 nan 8.310 nan 0.000 0.453 23 Q N 0.391 120.213 119.800 0.038 0.000 2.152 23 Q HA -0.136 4.205 4.340 0.003 0.000 0.206 23 Q C 1.244 177.250 176.000 0.010 0.000 0.985 23 Q CA 1.087 56.900 55.803 0.017 0.000 0.863 23 Q CB -0.076 28.665 28.738 0.004 0.000 0.904 23 Q HN 0.381 nan 8.270 nan 0.000 0.422 24 E N -0.071 120.124 120.200 -0.008 0.000 2.463 24 E HA 0.046 4.398 4.350 0.003 0.000 0.193 24 E C -0.404 176.188 176.600 -0.015 0.000 1.041 24 E CA -0.086 56.305 56.400 -0.015 0.000 0.879 24 E CB 0.109 29.786 29.700 -0.038 0.000 0.997 24 E HN 0.294 nan 8.360 nan 0.000 0.478 25 N N 1.758 120.463 118.700 0.008 0.000 2.727 25 N HA -0.167 4.574 4.740 0.003 0.000 0.249 25 N C 0.004 175.506 175.510 -0.012 0.000 1.048 25 N CA 0.785 53.855 53.050 0.033 0.000 0.714 25 N CB -0.588 37.918 38.487 0.032 0.000 0.959 25 N HN 0.109 nan 8.380 nan 0.000 0.544 26 D N -0.845 119.484 120.400 -0.119 0.000 2.264 26 D HA -0.067 4.575 4.640 0.003 0.000 0.208 26 D C 1.385 177.552 176.300 -0.223 0.000 0.966 26 D CA 0.896 54.767 54.000 -0.215 0.000 0.864 26 D CB -0.138 40.452 40.800 -0.349 0.000 0.933 26 D HN 0.523 nan 8.370 nan 0.000 0.499 27 F N 1.334 121.274 119.950 -0.015 0.000 2.451 27 F HA -0.017 4.510 4.527 0.001 0.000 0.299 27 F C 2.153 177.950 175.800 -0.005 0.000 1.101 27 F CA 0.564 58.555 58.000 -0.015 0.000 1.436 27 F CB -0.143 38.834 39.000 -0.038 0.000 1.074 27 F HN -0.045 nan 8.300 nan 0.000 0.553 28 E N 0.132 120.413 120.200 0.135 0.000 2.268 28 E HA -0.168 4.184 4.350 0.003 0.000 0.195 28 E C 0.783 177.414 176.600 0.052 0.000 0.995 28 E CA 1.133 57.581 56.400 0.081 0.000 0.836 28 E CB -0.336 29.395 29.700 0.051 0.000 0.763 28 E HN 0.535 nan 8.360 nan 0.000 0.491 29 N N 0.173 118.893 118.700 0.033 0.000 2.235 29 N HA 0.152 4.894 4.740 0.003 0.000 0.209 29 N C -0.747 174.775 175.510 0.020 0.000 1.122 29 N CA -0.014 53.044 53.050 0.014 0.000 0.845 29 N CB 0.461 38.941 38.487 -0.012 0.000 1.004 29 N HN 0.001 nan 8.380 nan 0.000 0.499 30 L N -3.946 117.310 121.223 0.054 0.000 2.568 30 L HA 0.497 4.838 4.340 0.003 0.000 0.257 30 L C -1.178 175.758 176.870 0.109 0.000 1.024 30 L CA -1.066 53.815 54.840 0.068 0.000 0.854 30 L CB 1.427 43.525 42.059 0.066 0.000 1.460 30 L HN -0.146 nan 8.230 nan 0.000 0.409 31 N N 2.018 120.776 118.700 0.096 0.000 2.546 31 N HA 0.395 5.136 4.740 0.003 0.000 0.238 31 N C -2.690 172.893 175.510 0.121 0.000 0.984 31 N CA -1.491 51.617 53.050 0.096 0.000 0.935 31 N CB 1.544 40.069 38.487 0.064 0.000 1.122 31 N HN 0.624 nan 8.380 nan 0.000 0.510 32 P HA 0.137 nan 4.420 nan 0.000 0.279 32 P C -0.840 176.433 177.300 -0.045 0.000 1.239 32 P CA -0.301 62.871 63.100 0.121 0.000 0.789 32 P CB 1.747 33.471 31.700 0.040 0.000 0.933 33 V N 4.364 124.210 119.914 -0.114 0.000 2.482 33 V HA 0.319 4.441 4.120 0.003 0.000 0.295 33 V C -0.314 175.640 176.094 -0.233 0.000 1.026 33 V CA -0.387 61.844 62.300 -0.114 0.000 0.856 33 V CB 0.930 32.766 31.823 0.020 0.000 1.001 33 V HN 0.354 nan 8.190 nan 0.000 0.424 34 F N 4.683 124.550 119.950 -0.138 0.000 2.404 34 F HA 0.713 5.240 4.527 0.001 0.000 0.339 34 F C -0.036 175.717 175.800 -0.079 0.000 1.105 34 F CA -0.357 57.566 58.000 -0.127 0.000 1.087 34 F CB 1.101 39.777 39.000 -0.540 0.000 1.143 34 F HN 0.283 nan 8.300 nan 0.000 0.491 35 F N 0.358 120.537 119.950 0.381 0.000 2.557 35 F HA 0.716 5.244 4.527 0.003 0.000 0.336 35 F C 0.342 176.332 175.800 0.316 0.000 1.058 35 F CA -0.776 57.379 58.000 0.258 0.000 0.988 35 F CB 2.119 41.172 39.000 0.088 0.000 1.275 35 F HN 0.305 nan 8.300 nan 0.000 0.488 36 T N -1.402 113.333 114.554 0.301 0.000 2.853 36 T HA 0.359 4.710 4.350 0.003 0.000 0.311 36 T C 0.271 174.980 174.700 0.015 0.000 1.307 36 T CA -0.073 62.097 62.100 0.117 0.000 1.019 36 T CB 1.320 70.257 68.868 0.114 0.000 1.264 36 T HN 0.758 nan 8.240 nan 0.000 0.497 37 T N -0.445 114.086 114.554 -0.039 0.000 3.044 37 T HA 0.279 4.631 4.350 0.003 0.000 0.250 37 T C 1.172 175.971 174.700 0.164 0.000 1.081 37 T CA 0.258 62.372 62.100 0.023 0.000 1.040 37 T CB 0.058 68.962 68.868 0.058 0.000 0.962 37 T HN 0.494 nan 8.240 nan 0.000 0.506 38 S N 0.883 116.634 115.700 0.085 0.000 2.584 38 S HA 0.153 4.625 4.470 0.003 0.000 0.270 38 S C 0.552 175.211 174.600 0.098 0.000 1.346 38 S CA -0.402 57.846 58.200 0.080 0.000 1.018 38 S CB 0.717 63.938 63.200 0.034 0.000 0.899 38 S HN 0.509 nan 8.310 nan 0.000 0.542 39 Q N 1.421 121.271 119.800 0.083 0.000 2.157 39 Q HA 0.336 4.678 4.340 0.003 0.000 0.229 39 Q C 0.360 176.390 176.000 0.051 0.000 0.827 39 Q CA -0.468 55.381 55.803 0.076 0.000 1.055 39 Q CB 0.827 29.610 28.738 0.075 0.000 1.157 39 Q HN 0.765 nan 8.270 nan 0.000 0.482 55 K N -0.158 120.087 120.400 -0.259 0.000 2.180 55 K HA 0.637 4.958 4.320 0.003 0.000 0.251 55 K C 0.188 176.792 176.600 0.006 0.000 1.014 55 K CA -0.145 55.996 56.287 -0.243 0.000 0.913 55 K CB 0.661 32.788 32.500 -0.621 0.000 1.008 55 K HN 0.699 nan 8.250 nan 0.000 0.490 56 S N 0.455 116.259 115.700 0.173 0.000 2.513 56 S HA 0.351 4.822 4.470 0.003 0.000 0.276 56 S C 0.886 175.713 174.600 0.378 0.000 1.254 56 S CA -0.402 57.946 58.200 0.246 0.000 1.053 56 S CB 0.723 64.064 63.200 0.236 0.000 0.958 56 S HN 0.571 nan 8.310 nan 0.000 0.491 57 A N 4.471 127.371 122.820 0.134 0.000 2.172 57 A HA 0.136 4.457 4.320 0.003 0.000 0.216 57 A C 0.829 178.331 177.584 -0.137 0.000 1.154 57 A CA 0.899 52.891 52.037 -0.074 0.000 0.701 57 A CB -0.556 18.215 19.000 -0.382 0.000 0.789 57 A HN 0.829 nan 8.150 nan 0.000 0.465 58 F N -0.452 119.650 119.950 0.254 0.000 2.695 58 F HA 0.205 4.733 4.527 0.003 0.000 0.303 58 F C 0.540 176.404 175.800 0.107 0.000 1.091 58 F CA -1.046 57.048 58.000 0.157 0.000 1.300 58 F CB 0.293 39.371 39.000 0.131 0.000 1.071 58 F HN 0.075 nan 8.300 nan 0.000 0.578 59 D N 1.767 122.320 120.400 0.255 0.000 2.494 59 D HA 0.100 4.742 4.640 0.003 0.000 0.217 59 D C 1.601 177.974 176.300 0.122 0.000 1.153 59 D CA 0.146 54.261 54.000 0.193 0.000 0.954 59 D CB 0.365 41.294 40.800 0.215 0.000 1.034 59 D HN -0.016 nan 8.370 nan 0.000 0.518 60 I N 2.179 122.791 120.570 0.070 0.000 2.194 60 I HA -0.245 3.926 4.170 0.003 0.000 0.246 60 I C 2.009 178.124 176.117 -0.002 0.000 1.093 60 I CA 1.083 62.380 61.300 -0.005 0.000 1.355 60 I CB -0.569 37.421 38.000 -0.016 0.000 1.046 60 I HN 0.413 nan 8.210 nan 0.000 0.413 61 E N 0.588 120.814 120.200 0.044 0.000 2.110 61 E HA -0.182 4.169 4.350 0.003 0.000 0.193 61 E C 2.090 178.740 176.600 0.083 0.000 0.988 61 E CA 0.786 57.220 56.400 0.057 0.000 0.804 61 E CB -0.113 29.625 29.700 0.062 0.000 0.745 61 E HN 0.481 nan 8.360 nan 0.000 0.458 62 E N 0.529 120.803 120.200 0.123 0.000 2.072 62 E HA -0.073 4.279 4.350 0.003 0.000 0.191 62 E C 2.382 179.109 176.600 0.213 0.000 0.985 62 E CA 0.429 56.944 56.400 0.193 0.000 0.801 62 E CB -0.156 29.719 29.700 0.292 0.000 0.750 62 E HN 0.284 nan 8.360 nan 0.000 0.452 63 L N 0.667 121.944 121.223 0.091 0.000 2.093 63 L HA -0.111 4.230 4.340 0.003 0.000 0.208 63 L C 2.617 179.388 176.870 -0.165 0.000 1.085 63 L CA 0.955 55.722 54.840 -0.122 0.000 0.755 63 L CB -0.362 41.499 42.059 -0.331 0.000 0.904 63 L HN 0.038 nan 8.230 nan 0.000 0.435 64 K N 0.836 121.167 120.400 -0.115 0.000 2.211 64 K HA -0.186 4.136 4.320 0.003 0.000 0.204 64 K C 1.874 178.628 176.600 0.257 0.000 1.047 64 K CA 1.261 57.551 56.287 0.006 0.000 0.935 64 K CB 0.120 32.662 32.500 0.069 0.000 0.728 64 K HN 0.252 nan 8.250 nan 0.000 0.452 65 K N 0.210 120.722 120.400 0.186 0.000 2.432 65 K HA 0.055 4.376 4.320 0.003 0.000 0.196 65 K C 0.280 177.018 176.600 0.229 0.000 1.038 65 K CA 0.138 56.542 56.287 0.195 0.000 0.986 65 K CB 0.103 32.689 32.500 0.143 0.000 0.782 65 K HN 0.115 nan 8.250 nan 0.000 0.485 66 L N 1.244 122.635 121.223 0.280 0.000 2.418 66 L HA 0.039 4.380 4.340 0.003 0.000 0.265 66 L C 0.957 178.057 176.870 0.384 0.000 1.143 66 L CA -0.365 54.643 54.840 0.279 0.000 0.809 66 L CB 0.685 42.873 42.059 0.215 0.000 1.124 66 L HN 0.023 nan 8.230 nan 0.000 0.456 67 D N 1.661 122.205 120.400 0.240 0.000 2.213 67 D HA 0.205 4.846 4.640 0.003 0.000 0.205 67 D C 0.326 176.782 176.300 0.260 0.000 0.961 67 D CA 1.280 55.397 54.000 0.195 0.000 0.853 67 D CB 0.686 41.554 40.800 0.113 0.000 0.967 67 D HN 0.287 nan 8.370 nan 0.000 0.496 68 I N 0.458 121.167 120.570 0.231 0.000 2.802 68 I HA 0.335 4.506 4.170 0.003 0.000 0.298 68 I C -0.898 175.260 176.117 0.068 0.000 1.176 68 I CA -0.712 60.710 61.300 0.203 0.000 1.025 68 I CB 3.169 41.173 38.000 0.007 0.000 1.243 68 I HN -0.336 nan 8.210 nan 0.000 0.424 69 I N 5.141 125.736 120.570 0.042 0.000 2.466 69 I HA 0.430 4.601 4.170 0.003 0.000 0.289 69 I C -0.979 174.861 176.117 -0.461 0.000 1.026 69 I CA -0.897 60.228 61.300 -0.292 0.000 1.078 69 I CB 2.214 39.969 38.000 -0.408 0.000 1.249 69 I HN 0.138 nan 8.210 nan 0.000 0.429 70 V N 4.913 124.491 119.914 -0.560 0.000 2.350 70 V HA 0.429 4.551 4.120 0.003 0.000 0.285 70 V C -0.113 175.767 176.094 -0.357 0.000 1.014 70 V CA -0.411 61.619 62.300 -0.450 0.000 0.831 70 V CB 1.527 33.070 31.823 -0.467 0.000 1.000 70 V HN 0.750 nan 8.190 nan 0.000 0.433 71 T N 2.854 117.199 114.554 -0.347 0.000 2.807 71 T HA 0.333 4.685 4.350 0.003 0.000 0.279 71 T C 0.208 174.868 174.700 -0.067 0.000 0.993 71 T CA -0.395 61.571 62.100 -0.224 0.000 0.970 71 T CB 1.410 70.146 68.868 -0.220 0.000 0.950 71 T HN 0.664 nan 8.240 nan 0.000 0.441 72 C N 2.042 121.327 119.300 -0.026 0.000 3.386 72 C HA 0.213 4.674 4.460 0.003 0.000 0.279 72 C C 2.210 177.191 174.990 -0.016 0.000 1.508 72 C CA -0.410 58.616 59.018 0.013 0.000 1.801 72 C CB -0.609 27.160 27.740 0.048 0.000 2.798 72 C HN 0.979 nan 8.230 nan 0.000 0.605 73 Q N 2.060 121.815 119.800 -0.075 0.000 2.050 73 Q HA 0.278 4.620 4.340 0.003 0.000 0.202 73 Q C 1.006 177.015 176.000 0.016 0.000 0.980 73 Q CA 2.167 57.895 55.803 -0.126 0.000 0.840 73 Q CB -0.052 28.422 28.738 -0.441 0.000 0.898 73 Q HN 0.666 nan 8.270 nan 0.000 0.424 74 G N -3.569 105.300 108.800 0.115 0.000 2.326 74 G HA2 0.238 4.199 3.960 0.003 0.000 0.413 74 G HA3 0.238 4.199 3.960 0.003 0.000 0.413 74 G C 0.366 175.392 174.900 0.209 0.000 1.444 74 G CA -0.237 44.949 45.100 0.144 0.000 1.002 74 G HN 0.304 nan 8.290 nan 0.000 0.649 75 G N -0.413 108.477 108.800 0.151 0.000 2.440 75 G HA2 -0.089 3.873 3.960 0.003 0.000 0.218 75 G HA3 -0.089 3.873 3.960 0.003 0.000 0.218 75 G C 1.151 176.132 174.900 0.134 0.000 1.154 75 G CA 2.072 47.252 45.100 0.133 0.000 0.767 75 G HN 0.717 nan 8.290 nan 0.000 0.552 76 D N -0.928 119.555 120.400 0.139 0.000 2.117 76 D HA -0.135 4.506 4.640 0.003 0.000 0.197 76 D C 1.928 178.335 176.300 0.179 0.000 0.987 76 D CA 0.994 55.072 54.000 0.130 0.000 0.829 76 D CB -0.295 40.580 40.800 0.124 0.000 0.961 76 D HN 0.391 nan 8.370 nan 0.000 0.460 77 Y N 1.464 121.850 120.300 0.142 0.000 2.097 77 Y HA -0.265 4.286 4.550 0.002 0.000 0.282 77 Y C 2.308 178.338 175.900 0.216 0.000 1.152 77 Y CA 1.841 60.058 58.100 0.195 0.000 1.136 77 Y CB -0.720 37.833 38.460 0.156 0.000 0.975 77 Y HN -0.106 nan 8.280 nan 0.000 0.498 78 T N 1.225 115.931 114.554 0.253 0.000 2.635 78 T HA -0.228 4.123 4.350 0.003 0.000 0.267 78 T C 1.612 176.297 174.700 -0.025 0.000 1.040 78 T CA 1.736 63.946 62.100 0.184 0.000 1.156 78 T CB -0.467 68.544 68.868 0.240 0.000 0.863 78 T HN 0.428 nan 8.240 nan 0.000 0.430 79 N N 0.778 119.480 118.700 0.003 0.000 2.272 79 N HA -0.102 4.639 4.740 0.003 0.000 0.185 79 N C 1.848 177.336 175.510 -0.036 0.000 1.014 79 N CA 0.881 53.921 53.050 -0.017 0.000 0.870 79 N CB -0.179 38.309 38.487 0.003 0.000 0.975 79 N HN 0.635 nan 8.380 nan 0.000 0.433 80 E N 0.576 120.744 120.200 -0.053 0.000 2.024 80 E HA -0.040 4.312 4.350 0.003 0.000 0.190 80 E C 1.789 178.320 176.600 -0.116 0.000 0.974 80 E CA 0.608 56.969 56.400 -0.065 0.000 0.810 80 E CB 0.191 29.876 29.700 -0.023 0.000 0.775 80 E HN -0.057 nan 8.360 nan 0.000 0.453 81 V N 0.842 120.623 119.914 -0.223 0.000 2.379 81 V HA -0.216 3.905 4.120 0.003 0.000 0.245 81 V C 2.191 178.149 176.094 -0.227 0.000 1.044 81 V CA 1.816 63.978 62.300 -0.229 0.000 1.036 81 V CB -0.756 30.812 31.823 -0.426 0.000 0.664 81 V HN 0.397 nan 8.190 nan 0.000 0.453 82 Y N 2.753 122.754 120.300 -0.498 0.000 2.040 82 Y HA -0.194 4.357 4.550 0.002 0.000 0.275 82 Y C 0.285 175.925 175.900 -0.432 0.000 1.171 82 Y CA 2.566 60.198 58.100 -0.781 0.000 1.123 82 Y CB -1.637 36.214 38.460 -1.016 0.000 0.963 82 Y HN 0.294 nan 8.280 nan 0.000 0.493 83 P HA -0.179 nan 4.420 nan 0.000 0.218 83 P C 0.928 178.077 177.300 -0.252 0.000 1.148 83 P CA 2.057 64.980 63.100 -0.296 0.000 0.822 83 P CB -0.046 31.576 31.700 -0.130 0.000 0.784 84 K N -0.598 119.683 120.400 -0.198 0.000 2.001 84 K HA -0.114 4.208 4.320 0.003 0.000 0.208 84 K C 2.291 178.799 176.600 -0.154 0.000 1.048 84 K CA 0.937 57.139 56.287 -0.141 0.000 0.932 84 K CB -0.894 31.547 32.500 -0.100 0.000 0.715 84 K HN 0.030 nan 8.250 nan 0.000 0.437 85 L N 2.207 123.305 121.223 -0.209 0.000 1.989 85 L HA -0.209 4.133 4.340 0.003 0.000 0.211 85 L C 1.819 178.625 176.870 -0.106 0.000 1.071 85 L CA 1.894 56.608 54.840 -0.210 0.000 0.749 85 L CB -0.260 41.584 42.059 -0.358 0.000 0.890 85 L HN 0.032 nan 8.230 nan 0.000 0.431 86 K N -0.633 119.647 120.400 -0.200 0.000 2.362 86 K HA -0.021 4.300 4.320 0.003 0.000 0.200 86 K C 1.855 178.406 176.600 -0.081 0.000 1.046 86 K CA 0.889 57.119 56.287 -0.095 0.000 0.952 86 K CB -0.229 32.063 32.500 -0.347 0.000 0.753 86 K HN 0.495 nan 8.250 nan 0.000 0.466 87 A N 1.352 124.105 122.820 -0.112 0.000 2.119 87 A HA -0.081 4.241 4.320 0.003 0.000 0.216 87 A C 2.052 179.619 177.584 -0.029 0.000 1.152 87 A CA 1.508 53.501 52.037 -0.075 0.000 0.708 87 A CB -0.520 18.428 19.000 -0.085 0.000 0.805 87 A HN 0.394 nan 8.150 nan 0.000 0.460 88 T N -4.946 109.606 114.554 -0.002 0.000 3.129 88 T HA 0.394 4.745 4.350 0.003 0.000 0.251 88 T C 1.374 176.108 174.700 0.057 0.000 1.117 88 T CA 1.135 63.252 62.100 0.028 0.000 1.034 88 T CB 0.130 69.022 68.868 0.039 0.000 0.968 88 T HN 1.540 nan 8.240 nan 0.000 0.526 89 G N 0.472 109.308 108.800 0.060 0.000 2.194 89 G HA2 -0.243 3.719 3.960 0.003 0.000 0.236 89 G HA3 -0.243 3.719 3.960 0.003 0.000 0.236 89 G C -0.084 174.870 174.900 0.091 0.000 0.987 89 G CA -0.287 44.842 45.100 0.049 0.000 0.635 89 G HN 0.663 nan 8.290 nan 0.000 0.520 90 W N 2.301 123.573 121.300 -0.047 0.000 2.513 90 W HA 0.357 5.018 4.660 0.001 0.000 0.339 90 W C 0.633 177.127 176.519 -0.042 0.000 1.257 90 W CA 0.918 58.246 57.345 -0.029 0.000 1.280 90 W CB 0.426 29.875 29.460 -0.018 0.000 1.214 90 W HN 0.163 nan 8.180 nan 0.000 0.567 91 D N 4.178 124.258 120.400 -0.533 0.000 2.427 91 D HA 0.212 4.853 4.640 0.003 0.000 0.224 91 D C 0.878 176.630 176.300 -0.913 0.000 1.157 91 D CA 0.239 53.895 54.000 -0.572 0.000 0.828 91 D CB -0.317 40.297 40.800 -0.309 0.000 0.974 91 D HN 0.336 nan 8.370 nan 0.000 0.498 92 G N -0.702 106.999 108.800 -1.831 0.000 2.537 92 G HA2 0.345 4.306 3.960 0.003 0.000 0.297 92 G HA3 0.345 4.306 3.960 0.003 0.000 0.297 92 G C -0.849 173.369 174.900 -1.137 0.000 1.310 92 G CA -0.510 43.718 45.100 -1.452 0.000 1.027 92 G HN 0.113 nan 8.290 nan 0.000 0.505 93 Y N -0.972 119.175 120.300 -0.255 0.000 2.334 93 Y HA 0.398 4.949 4.550 0.002 0.000 0.328 93 Y C -0.138 176.093 175.900 0.551 0.000 1.130 93 Y CA -0.548 57.641 58.100 0.149 0.000 1.163 93 Y CB 1.607 40.136 38.460 0.115 0.000 1.207 93 Y HN 0.458 nan 8.280 nan 0.000 0.471 94 W N 5.141 126.771 121.300 0.550 0.000 2.411 94 W HA 0.616 5.277 4.660 0.003 0.000 0.317 94 W C -2.041 174.672 176.519 0.323 0.000 1.030 94 W CA -0.954 56.672 57.345 0.469 0.000 1.239 94 W CB 1.425 31.203 29.460 0.532 0.000 1.304 94 W HN 0.217 nan 8.180 nan 0.000 0.437 95 V N 6.697 126.634 119.914 0.039 0.000 2.357 95 V HA 0.221 4.343 4.120 0.003 0.000 0.284 95 V C -0.278 175.745 176.094 -0.119 0.000 1.018 95 V CA -0.213 62.119 62.300 0.054 0.000 0.841 95 V CB 1.379 33.186 31.823 -0.026 0.000 0.991 95 V HN 0.417 nan 8.190 nan 0.000 0.437 96 D N 3.068 123.515 120.400 0.078 0.000 2.481 96 D HA 0.679 5.320 4.640 0.003 0.000 0.244 96 D C 0.427 176.789 176.300 0.102 0.000 1.057 96 D CA -0.199 53.857 54.000 0.093 0.000 0.848 96 D CB 2.782 43.791 40.800 0.349 0.000 1.388 96 D HN 0.458 nan 8.370 nan 0.000 0.475 97 A N 2.204 125.073 122.820 0.080 0.000 2.063 97 A HA 0.477 4.799 4.320 0.003 0.000 0.211 97 A C 1.096 178.736 177.584 0.093 0.000 1.177 97 A CA 0.747 52.830 52.037 0.077 0.000 0.759 97 A CB -0.205 18.828 19.000 0.056 0.000 0.857 97 A HN 0.589 nan 8.150 nan 0.000 0.468 98 A N 0.367 123.253 122.820 0.111 0.000 2.448 98 A HA 0.380 4.702 4.320 0.003 0.000 0.239 98 A C 1.575 179.221 177.584 0.104 0.000 1.080 98 A CA 0.486 52.590 52.037 0.112 0.000 0.779 98 A CB 0.075 19.157 19.000 0.137 0.000 1.026 98 A HN 0.989 nan 8.150 nan 0.000 0.499 99 S N 0.869 116.625 115.700 0.093 0.000 2.496 99 S HA 0.113 4.584 4.470 0.003 0.000 0.224 99 S C 1.906 176.547 174.600 0.068 0.000 0.996 99 S CA 0.980 59.233 58.200 0.088 0.000 0.927 99 S CB -0.706 62.553 63.200 0.097 0.000 0.774 99 S HN 1.512 nan 8.310 nan 0.000 0.524 100 A N 2.762 125.615 122.820 0.055 0.000 1.923 100 A HA -0.164 4.158 4.320 0.003 0.000 0.222 100 A C 2.140 179.713 177.584 -0.018 0.000 1.258 100 A CA 2.220 54.268 52.037 0.018 0.000 0.670 100 A CB -1.083 17.924 19.000 0.011 0.000 0.834 100 A HN 0.635 nan 8.150 nan 0.000 0.470 101 L N -2.198 118.997 121.223 -0.046 0.000 2.585 101 L HA 0.100 4.442 4.340 0.003 0.000 0.226 101 L C 2.345 179.200 176.870 -0.025 0.000 1.113 101 L CA 0.074 54.860 54.840 -0.090 0.000 0.876 101 L CB -0.308 41.603 42.059 -0.245 0.000 1.072 101 L HN 0.305 nan 8.230 nan 0.000 0.468 102 R N 0.605 121.120 120.500 0.024 0.000 2.140 102 R HA -0.168 4.173 4.340 0.003 0.000 0.250 102 R C 0.921 177.248 176.300 0.046 0.000 1.150 102 R CA 1.371 57.498 56.100 0.046 0.000 0.966 102 R CB -0.220 30.128 30.300 0.081 0.000 0.869 102 R HN 0.253 nan 8.270 nan 0.000 0.445 103 M N 1.128 120.769 119.600 0.068 0.000 3.029 103 M HA 0.181 4.662 4.480 0.003 0.000 0.267 103 M C -0.613 175.714 176.300 0.045 0.000 1.270 103 M CA -0.043 55.306 55.300 0.082 0.000 1.101 103 M CB 0.350 33.050 32.600 0.167 0.000 1.266 103 M HN -0.196 nan 8.290 nan 0.000 0.503 104 K N 0.666 121.073 120.400 0.012 0.000 2.123 104 K HA 0.255 4.576 4.320 0.003 0.000 0.259 104 K C 0.480 177.076 176.600 -0.006 0.000 0.960 104 K CA -0.410 55.877 56.287 0.000 0.000 0.872 104 K CB 1.530 34.020 32.500 -0.018 0.000 1.079 104 K HN 0.008 nan 8.250 nan 0.000 0.440 105 D N 0.935 121.334 120.400 -0.002 0.000 2.219 105 D HA -0.143 4.499 4.640 0.003 0.000 0.205 105 D C 0.762 177.047 176.300 -0.026 0.000 0.970 105 D CA 1.256 55.250 54.000 -0.009 0.000 0.851 105 D CB 0.240 41.039 40.800 -0.002 0.000 0.943 105 D HN 0.569 nan 8.370 nan 0.000 0.488 106 D N -0.302 120.082 120.400 -0.026 0.000 2.325 106 D HA 0.176 4.818 4.640 0.003 0.000 0.225 106 D C 0.188 176.439 176.300 -0.081 0.000 1.096 106 D CA -0.186 53.790 54.000 -0.041 0.000 0.844 106 D CB -0.005 40.787 40.800 -0.013 0.000 0.925 106 D HN -0.007 nan 8.370 nan 0.000 0.513 107 A N 0.125 122.889 122.820 -0.093 0.000 2.354 107 A HA 0.744 5.066 4.320 0.003 0.000 0.321 107 A C -0.721 176.753 177.584 -0.183 0.000 1.125 107 A CA -0.774 51.173 52.037 -0.151 0.000 0.799 107 A CB 1.414 20.361 19.000 -0.089 0.000 1.293 107 A HN 0.193 nan 8.150 nan 0.000 0.452 108 I N 1.055 121.456 120.570 -0.281 0.000 2.582 108 I HA 0.334 4.506 4.170 0.003 0.000 0.292 108 I C -0.921 175.164 176.117 -0.052 0.000 1.066 108 I CA -0.439 60.744 61.300 -0.194 0.000 1.053 108 I CB 2.102 39.919 38.000 -0.306 0.000 1.241 108 I HN 0.507 nan 8.210 nan 0.000 0.421 109 I N 6.391 126.969 120.570 0.014 0.000 2.312 109 I HA 0.186 4.358 4.170 0.003 0.000 0.291 109 I C 0.100 176.277 176.117 0.101 0.000 1.031 109 I CA -0.742 60.593 61.300 0.059 0.000 1.293 109 I CB 1.077 39.097 38.000 0.033 0.000 1.403 109 I HN 0.255 nan 8.210 nan 0.000 0.484 110 V N 5.946 125.953 119.914 0.154 0.000 2.509 110 V HA 0.532 4.653 4.120 0.003 0.000 0.284 110 V C -0.340 175.821 176.094 0.111 0.000 1.047 110 V CA -0.451 61.948 62.300 0.165 0.000 0.952 110 V CB 1.608 33.558 31.823 0.211 0.000 0.988 110 V HN 0.654 nan 8.190 nan 0.000 0.469 111 L N 4.298 125.578 121.223 0.095 0.000 2.399 111 L HA 0.352 4.693 4.340 0.003 0.000 0.266 111 L C 0.861 177.772 176.870 0.070 0.000 1.516 111 L CA 0.654 55.539 54.840 0.075 0.000 0.715 111 L CB 0.455 42.529 42.059 0.025 0.000 0.933 111 L HN 0.953 nan 8.230 nan 0.000 0.524 112 D N -0.464 119.990 120.400 0.091 0.000 2.220 112 D HA -0.225 4.417 4.640 0.003 0.000 0.198 112 D C -1.146 175.211 176.300 0.094 0.000 1.001 112 D CA 1.699 55.752 54.000 0.089 0.000 0.875 112 D CB -0.567 40.281 40.800 0.080 0.000 0.921 112 D HN 0.408 nan 8.370 nan 0.000 0.454 113 P HA -0.017 nan 4.420 nan 0.000 0.223 113 P C 1.299 178.685 177.300 0.144 0.000 1.151 113 P CA 0.568 63.741 63.100 0.122 0.000 0.787 113 P CB 0.268 32.002 31.700 0.057 0.000 0.788 114 V N 0.167 120.151 119.914 0.117 0.000 2.521 114 V HA 0.029 4.151 4.120 0.003 0.000 0.239 114 V C 1.172 177.329 176.094 0.105 0.000 1.053 114 V CA 1.485 63.876 62.300 0.151 0.000 1.073 114 V CB -0.561 31.275 31.823 0.022 0.000 0.746 114 V HN 0.221 nan 8.190 nan 0.000 0.476 115 N N 0.188 118.933 118.700 0.076 0.000 2.610 115 N HA 0.083 4.825 4.740 0.003 0.000 0.309 115 N C 0.939 176.513 175.510 0.107 0.000 1.536 115 N CA -0.193 52.908 53.050 0.085 0.000 0.954 115 N CB 0.796 39.319 38.487 0.060 0.000 1.310 115 N HN 0.273 nan 8.380 nan 0.000 0.502 116 Q N 0.582 120.444 119.800 0.103 0.000 2.096 116 Q HA -0.215 4.126 4.340 0.003 0.000 0.204 116 Q C 1.706 177.765 176.000 0.098 0.000 0.982 116 Q CA 1.712 57.570 55.803 0.090 0.000 0.850 116 Q CB -0.608 28.174 28.738 0.073 0.000 0.901 116 Q HN 0.619 nan 8.270 nan 0.000 0.422 117 H N -0.708 118.387 119.070 0.042 0.000 2.387 117 H HA -0.091 4.467 4.556 0.003 0.000 0.299 117 H C 1.727 177.085 175.328 0.051 0.000 1.099 117 H CA 1.789 57.860 56.048 0.039 0.000 1.315 117 H CB 0.181 29.960 29.762 0.029 0.000 1.380 117 H HN 0.229 nan 8.280 nan 0.000 0.513 118 V N 1.010 121.039 119.914 0.191 0.000 2.453 118 V HA -0.210 3.911 4.120 0.003 0.000 0.247 118 V C 2.832 178.997 176.094 0.118 0.000 1.048 118 V CA 1.453 63.840 62.300 0.147 0.000 1.049 118 V CB -0.388 31.507 31.823 0.120 0.000 0.672 118 V HN 0.320 nan 8.190 nan 0.000 0.457 119 I N -0.162 120.491 120.570 0.138 0.000 2.202 119 I HA -0.205 3.966 4.170 0.003 0.000 0.242 119 I C 2.605 178.814 176.117 0.154 0.000 1.091 119 I CA 1.557 62.986 61.300 0.216 0.000 1.368 119 I CB -0.492 37.606 38.000 0.163 0.000 1.058 119 I HN 0.248 nan 8.210 nan 0.000 0.410 120 S N 0.419 116.140 115.700 0.035 0.000 2.353 120 S HA -0.194 4.277 4.470 0.003 0.000 0.222 120 S C 1.923 176.514 174.600 -0.015 0.000 1.035 120 S CA 1.295 59.484 58.200 -0.019 0.000 1.025 120 S CB -0.325 62.817 63.200 -0.097 0.000 0.902 120 S HN 0.403 nan 8.310 nan 0.000 0.440 121 E N 0.723 120.877 120.200 -0.078 0.000 2.118 121 E HA -0.116 4.236 4.350 0.003 0.000 0.195 121 E C 2.284 178.905 176.600 0.036 0.000 0.992 121 E CA 1.116 57.488 56.400 -0.047 0.000 0.804 121 E CB -0.637 29.026 29.700 -0.062 0.000 0.741 121 E HN 0.576 nan 8.360 nan 0.000 0.458 122 G N 1.083 109.935 108.800 0.088 0.000 2.402 122 G HA2 -0.196 3.765 3.960 0.003 0.000 0.216 122 G HA3 -0.196 3.765 3.960 0.003 0.000 0.216 122 G C 1.749 176.763 174.900 0.190 0.000 1.162 122 G CA 0.307 45.478 45.100 0.118 0.000 0.777 122 G HN 0.152 nan 8.290 nan 0.000 0.539 123 L N -0.067 121.315 121.223 0.264 0.000 2.046 123 L HA -0.078 4.263 4.340 0.003 0.000 0.208 123 L C 2.989 179.949 176.870 0.150 0.000 1.077 123 L CA 1.331 56.335 54.840 0.272 0.000 0.747 123 L CB -0.262 41.901 42.059 0.173 0.000 0.896 123 L HN 0.197 nan 8.230 nan 0.000 0.432 124 K N -0.306 120.146 120.400 0.086 0.000 2.097 124 K HA -0.165 4.156 4.320 0.003 0.000 0.205 124 K C 2.131 178.756 176.600 0.041 0.000 1.050 124 K CA 0.695 57.010 56.287 0.048 0.000 0.938 124 K CB -0.104 32.408 32.500 0.019 0.000 0.718 124 K HN 0.023 nan 8.250 nan 0.000 0.442 125 K N 0.566 120.992 120.400 0.043 0.000 2.360 125 K HA -0.124 4.198 4.320 0.003 0.000 0.201 125 K C 0.831 177.444 176.600 0.022 0.000 1.046 125 K CA 1.297 57.600 56.287 0.027 0.000 0.945 125 K CB 0.037 32.551 32.500 0.023 0.000 0.750 125 K HN 0.410 nan 8.250 nan 0.000 0.464 126 G N 1.023 109.850 108.800 0.044 0.000 2.134 126 G HA2 -0.161 3.800 3.960 0.003 0.000 0.209 126 G HA3 -0.161 3.800 3.960 0.003 0.000 0.209 126 G C 0.078 174.983 174.900 0.007 0.000 0.993 126 G CA -0.050 45.062 45.100 0.021 0.000 0.669 126 G HN 0.175 nan 8.290 nan 0.000 0.519 127 I N -0.051 120.548 120.570 0.049 0.000 2.710 127 I HA 0.223 4.394 4.170 0.003 0.000 0.286 127 I C 1.169 177.336 176.117 0.083 0.000 1.181 127 I CA 0.677 61.969 61.300 -0.013 0.000 1.430 127 I CB 1.359 39.272 38.000 -0.146 0.000 1.367 127 I HN 0.009 nan 8.210 nan 0.000 0.577 128 K N 2.642 123.030 120.400 -0.020 0.000 2.438 128 K HA 0.191 4.512 4.320 0.003 0.000 0.206 128 K C -0.385 176.373 176.600 0.263 0.000 1.081 128 K CA 0.257 56.520 56.287 -0.041 0.000 1.053 128 K CB 0.581 32.890 32.500 -0.318 0.000 0.908 128 K HN 0.569 nan 8.250 nan 0.000 0.556 129 T N 0.582 115.217 114.554 0.135 0.000 2.840 129 T HA 0.522 4.873 4.350 0.003 0.000 0.287 129 T C -1.174 173.487 174.700 -0.065 0.000 0.991 129 T CA -0.441 61.794 62.100 0.225 0.000 0.964 129 T CB 0.660 69.609 68.868 0.135 0.000 0.954 129 T HN -0.172 nan 8.240 nan 0.000 0.438 130 F N 2.067 122.157 119.950 0.234 0.000 2.507 130 F HA 0.680 5.209 4.527 0.003 0.000 0.325 130 F C -0.243 175.639 175.800 0.137 0.000 1.116 130 F CA -1.000 57.093 58.000 0.155 0.000 0.930 130 F CB 1.831 40.909 39.000 0.129 0.000 1.146 130 F HN 0.198 nan 8.300 nan 0.000 0.447 131 V N 1.992 122.036 119.914 0.216 0.000 2.656 131 V HA 0.704 4.825 4.120 0.003 0.000 0.307 131 V C 0.312 176.487 176.094 0.135 0.000 1.051 131 V CA -1.134 61.264 62.300 0.163 0.000 0.893 131 V CB 1.668 33.559 31.823 0.112 0.000 0.999 131 V HN 0.914 nan 8.190 nan 0.000 0.426 132 G N 2.161 111.032 108.800 0.118 0.000 2.544 132 G HA2 0.509 4.470 3.960 0.003 0.000 0.242 132 G HA3 0.509 4.470 3.960 0.003 0.000 0.242 132 G C 0.364 175.318 174.900 0.089 0.000 1.247 132 G CA 0.400 45.559 45.100 0.099 0.000 0.840 132 G HN 1.086 nan 8.290 nan 0.000 0.578 133 G N -0.339 108.509 108.800 0.080 0.000 2.557 133 G HA2 0.386 4.347 3.960 0.003 0.000 0.302 133 G HA3 0.386 4.347 3.960 0.003 0.000 0.302 133 G C 0.125 175.072 174.900 0.078 0.000 1.311 133 G CA -0.786 44.356 45.100 0.069 0.000 1.030 133 G HN 0.820 nan 8.290 nan 0.000 0.509 134 N N -1.133 117.613 118.700 0.077 0.000 2.356 134 N HA -0.059 4.682 4.740 0.003 0.000 0.252 134 N C 1.727 177.301 175.510 0.106 0.000 1.241 134 N CA 0.431 53.537 53.050 0.094 0.000 0.861 134 N CB 0.464 39.002 38.487 0.085 0.000 1.075 134 N HN 0.544 nan 8.380 nan 0.000 0.461 135 C N 1.020 120.405 119.300 0.141 0.000 2.413 135 C HA -0.170 4.291 4.460 0.003 0.000 0.277 135 C C 2.575 177.689 174.990 0.206 0.000 1.228 135 C CA 1.265 60.387 59.018 0.174 0.000 1.731 135 C CB -1.995 25.874 27.740 0.216 0.000 2.042 135 C HN 0.873 nan 8.230 nan 0.000 0.468 136 T N 0.560 115.250 114.554 0.227 0.000 2.788 136 T HA -0.134 4.218 4.350 0.003 0.000 0.268 136 T C 1.662 176.438 174.700 0.127 0.000 1.044 136 T CA 1.838 64.050 62.100 0.185 0.000 1.139 136 T CB -0.955 67.974 68.868 0.101 0.000 0.867 136 T HN 0.413 nan 8.240 nan 0.000 0.454 137 V N 2.753 122.714 119.914 0.078 0.000 2.261 137 V HA -0.180 3.941 4.120 0.003 0.000 0.246 137 V C 3.209 179.296 176.094 -0.011 0.000 1.047 137 V CA 2.160 64.468 62.300 0.013 0.000 1.015 137 V CB -1.009 30.802 31.823 -0.021 0.000 0.642 137 V HN 0.783 nan 8.190 nan 0.000 0.446 138 S N 0.024 115.736 115.700 0.020 0.000 2.383 138 S HA -0.101 4.370 4.470 0.003 0.000 0.227 138 S C 1.951 176.554 174.600 0.004 0.000 1.026 138 S CA 1.305 59.508 58.200 0.004 0.000 0.981 138 S CB -0.629 62.604 63.200 0.056 0.000 0.818 138 S HN 0.501 nan 8.310 nan 0.000 0.472 139 L N 0.499 121.762 121.223 0.067 0.000 2.201 139 L HA 0.025 4.367 4.340 0.003 0.000 0.212 139 L C 2.787 179.702 176.870 0.075 0.000 1.105 139 L CA 1.441 56.326 54.840 0.074 0.000 0.775 139 L CB -0.498 41.638 42.059 0.128 0.000 0.913 139 L HN 0.442 nan 8.230 nan 0.000 0.440 140 M N -0.052 119.607 119.600 0.099 0.000 2.098 140 M HA -0.178 4.304 4.480 0.003 0.000 0.262 140 M C 2.238 178.526 176.300 -0.021 0.000 1.072 140 M CA 1.766 57.148 55.300 0.137 0.000 1.133 140 M CB -0.002 32.650 32.600 0.085 0.000 1.344 140 M HN 0.134 nan 8.290 nan 0.000 0.414 141 L N 0.250 121.398 121.223 -0.125 0.000 2.079 141 L HA -0.235 4.106 4.340 0.003 0.000 0.210 141 L C 2.639 179.375 176.870 -0.223 0.000 1.081 141 L CA 0.939 55.644 54.840 -0.226 0.000 0.752 141 L CB -0.684 41.206 42.059 -0.282 0.000 0.896 141 L HN 0.439 nan 8.230 nan 0.000 0.433 142 M N -0.762 118.721 119.600 -0.195 0.000 2.296 142 M HA -0.121 4.361 4.480 0.003 0.000 0.265 142 M C 2.401 178.607 176.300 -0.156 0.000 1.064 142 M CA 1.674 56.824 55.300 -0.251 0.000 1.109 142 M CB -1.128 31.236 32.600 -0.393 0.000 1.396 142 M HN 0.302 nan 8.290 nan 0.000 0.430 143 A N 0.594 123.371 122.820 -0.073 0.000 1.861 143 A HA 0.027 4.349 4.320 0.003 0.000 0.212 143 A C 1.694 179.272 177.584 -0.010 0.000 1.199 143 A CA 0.885 52.924 52.037 0.004 0.000 0.613 143 A CB -0.348 18.716 19.000 0.107 0.000 0.846 143 A HN 0.570 nan 8.150 nan 0.000 0.446 144 I N -3.392 117.167 120.570 -0.018 0.000 3.736 144 I HA 0.440 4.611 4.170 0.003 0.000 0.338 144 I C 1.253 177.355 176.117 -0.025 0.000 1.558 144 I CA 0.301 61.585 61.300 -0.027 0.000 1.147 144 I CB -0.083 37.894 38.000 -0.038 0.000 1.275 144 I HN 0.086 nan 8.210 nan 0.000 0.454 145 G N 1.834 110.484 108.800 -0.250 0.000 2.442 145 G HA2 -0.187 3.774 3.960 0.003 0.000 0.219 145 G HA3 -0.187 3.774 3.960 0.003 0.000 0.219 145 G C 1.454 176.211 174.900 -0.238 0.000 1.141 145 G CA 0.967 45.793 45.100 -0.457 0.000 0.763 145 G HN 0.549 nan 8.290 nan 0.000 0.554 146 G N 1.155 109.854 108.800 -0.169 0.000 2.476 146 G HA2 -0.243 3.719 3.960 0.003 0.000 0.218 146 G HA3 -0.243 3.719 3.960 0.003 0.000 0.218 146 G C 1.799 176.716 174.900 0.029 0.000 1.164 146 G CA 0.936 46.097 45.100 0.101 0.000 0.768 146 G HN 0.440 nan 8.290 nan 0.000 0.560 147 L N -0.921 120.262 121.223 -0.067 0.000 2.042 147 L HA -0.056 4.286 4.340 0.003 0.000 0.210 147 L C 2.762 179.496 176.870 -0.226 0.000 1.076 147 L CA 1.006 55.732 54.840 -0.191 0.000 0.749 147 L CB -0.510 41.346 42.059 -0.338 0.000 0.893 147 L HN 0.158 nan 8.230 nan 0.000 0.432 148 F N 0.178 120.055 119.950 -0.122 0.000 2.146 148 F HA -0.200 4.328 4.527 0.003 0.000 0.298 148 F C 2.667 178.431 175.800 -0.061 0.000 1.096 148 F CA 1.492 59.427 58.000 -0.108 0.000 1.275 148 F CB -0.325 38.599 39.000 -0.126 0.000 1.008 148 F HN 0.129 nan 8.300 nan 0.000 0.480 149 E N 0.483 120.784 120.200 0.167 0.000 2.267 149 E HA -0.199 4.152 4.350 0.003 0.000 0.197 149 E C 1.299 177.926 176.600 0.044 0.000 0.998 149 E CA 0.973 57.444 56.400 0.118 0.000 0.830 149 E CB 0.105 29.909 29.700 0.174 0.000 0.751 149 E HN 0.158 nan 8.360 nan 0.000 0.491 150 K N 0.615 121.020 120.400 0.008 0.000 2.372 150 K HA 0.016 4.337 4.320 0.003 0.000 0.200 150 K C -0.093 176.476 176.600 -0.051 0.000 1.022 150 K CA 0.459 56.730 56.287 -0.026 0.000 1.125 150 K CB 0.216 32.692 32.500 -0.040 0.000 0.855 150 K HN 0.101 nan 8.250 nan 0.000 0.524 151 D N 0.445 120.814 120.400 -0.052 0.000 2.723 151 D HA -0.163 4.478 4.640 0.003 0.000 0.236 151 D C -0.027 176.199 176.300 -0.124 0.000 1.138 151 D CA 0.186 54.142 54.000 -0.072 0.000 0.676 151 D CB -0.802 39.970 40.800 -0.046 0.000 1.069 151 D HN 0.021 nan 8.370 nan 0.000 0.430 152 L N -0.416 120.699 121.223 -0.181 0.000 2.585 152 L HA 0.283 4.625 4.340 0.003 0.000 0.226 152 L C 0.498 177.183 176.870 -0.308 0.000 1.113 152 L CA 0.389 55.101 54.840 -0.214 0.000 0.876 152 L CB 0.573 42.513 42.059 -0.199 0.000 1.072 152 L HN 0.142 nan 8.230 nan 0.000 0.468 153 V N -0.061 119.617 119.914 -0.394 0.000 2.364 153 V HA 0.140 4.261 4.120 0.003 0.000 0.272 153 V C 1.264 177.156 176.094 -0.336 0.000 1.036 153 V CA -0.300 61.702 62.300 -0.498 0.000 0.880 153 V CB 1.529 32.826 31.823 -0.876 0.000 0.991 153 V HN 0.284 nan 8.190 nan 0.000 0.460 154 E N 5.693 125.686 120.200 -0.345 0.000 2.075 154 E HA 0.063 4.414 4.350 0.003 0.000 0.190 154 E C 0.143 176.723 176.600 -0.035 0.000 0.969 154 E CA 0.566 56.855 56.400 -0.185 0.000 0.815 154 E CB 0.540 30.119 29.700 -0.202 0.000 0.776 154 E HN 0.762 nan 8.360 nan 0.000 0.457 155 W N -0.733 120.465 121.300 -0.170 0.000 2.989 155 W HA 0.552 5.213 4.660 0.002 0.000 0.344 155 W C -1.700 174.737 176.519 -0.135 0.000 1.233 155 W CA -0.867 56.399 57.345 -0.132 0.000 1.187 155 W CB 0.474 29.888 29.460 -0.077 0.000 1.443 155 W HN -0.268 nan 8.180 nan 0.000 0.573 156 I N 2.347 123.133 120.570 0.360 0.000 2.571 156 I HA 0.180 4.352 4.170 0.003 0.000 0.289 156 I C -0.486 175.864 176.117 0.389 0.000 1.115 156 I CA -0.528 60.903 61.300 0.218 0.000 1.045 156 I CB 2.329 40.292 38.000 -0.061 0.000 1.238 156 I HN 0.387 nan 8.210 nan 0.000 0.424 157 S N 5.356 121.345 115.700 0.482 0.000 2.442 157 S HA 0.724 5.196 4.470 0.003 0.000 0.297 157 S C -0.654 174.148 174.600 0.336 0.000 1.131 157 S CA -0.387 58.041 58.200 0.379 0.000 1.092 157 S CB 0.886 64.342 63.200 0.427 0.000 0.998 157 S HN 0.329 nan 8.310 nan 0.000 0.478 158 V N 3.182 123.262 119.914 0.277 0.000 2.815 158 V HA 0.929 5.051 4.120 0.003 0.000 0.314 158 V C -0.073 176.128 176.094 0.179 0.000 1.064 158 V CA -0.847 61.643 62.300 0.317 0.000 0.952 158 V CB 1.752 33.790 31.823 0.358 0.000 1.020 158 V HN 1.029 nan 8.190 nan 0.000 0.439 159 A N 1.811 124.716 122.820 0.142 0.000 2.385 159 A HA 0.778 5.100 4.320 0.003 0.000 0.290 159 A C -0.200 177.389 177.584 0.009 0.000 1.094 159 A CA -0.307 51.755 52.037 0.042 0.000 0.729 159 A CB 1.463 20.503 19.000 0.066 0.000 1.194 159 A HN 0.982 nan 8.150 nan 0.000 0.442 160 T N -0.987 113.514 114.554 -0.088 0.000 2.945 160 T HA 0.704 5.055 4.350 0.003 0.000 0.286 160 T C -0.923 173.637 174.700 -0.233 0.000 1.025 160 T CA -0.386 61.682 62.100 -0.054 0.000 1.039 160 T CB 0.882 69.714 68.868 -0.059 0.000 1.068 160 T HN 0.422 nan 8.240 nan 0.000 0.497 161 Y N 0.694 120.969 120.300 -0.042 0.000 2.787 161 Y HA 0.388 4.939 4.550 0.002 0.000 0.352 161 Y C 0.479 176.379 175.900 0.000 0.000 1.027 161 Y CA -0.983 57.124 58.100 0.012 0.000 1.219 161 Y CB 0.741 39.251 38.460 0.082 0.000 1.110 161 Y HN 0.619 nan 8.280 nan 0.000 0.614 162 Q N 1.736 121.545 119.800 0.014 0.000 2.261 162 Q HA 0.710 5.051 4.340 0.003 0.000 0.252 162 Q C -0.005 176.101 176.000 0.178 0.000 0.915 162 Q CA -0.742 55.010 55.803 -0.084 0.000 0.915 162 Q CB 1.808 30.307 28.738 -0.398 0.000 1.204 162 Q HN 0.729 nan 8.270 nan 0.000 0.421 163 A N 1.459 124.573 122.820 0.489 0.000 2.332 163 A HA 0.445 4.767 4.320 0.003 0.000 0.258 163 A C 0.929 178.705 177.584 0.320 0.000 1.087 163 A CA 0.342 52.583 52.037 0.339 0.000 0.802 163 A CB 0.407 19.554 19.000 0.244 0.000 1.042 163 A HN 0.936 nan 8.150 nan 0.000 0.489 164 A N 0.691 123.668 122.820 0.261 0.000 2.015 164 A HA -0.037 4.285 4.320 0.003 0.000 0.219 164 A C 2.311 180.038 177.584 0.239 0.000 1.163 164 A CA 2.118 54.358 52.037 0.338 0.000 0.646 164 A CB -1.083 18.139 19.000 0.370 0.000 0.806 164 A HN 1.642 nan 8.150 nan 0.000 0.448 165 S N -0.326 115.473 115.700 0.166 0.000 2.419 165 S HA -0.041 4.430 4.470 0.003 0.000 0.235 165 S C 1.924 176.591 174.600 0.110 0.000 1.019 165 S CA 1.256 59.515 58.200 0.099 0.000 0.982 165 S CB -1.074 62.153 63.200 0.044 0.000 0.789 165 S HN 0.672 nan 8.310 nan 0.000 0.490 166 G N 0.956 109.869 108.800 0.190 0.000 2.470 166 G HA2 0.169 4.131 3.960 0.003 0.000 0.220 166 G HA3 0.169 4.131 3.960 0.003 0.000 0.220 166 G C 1.444 176.440 174.900 0.159 0.000 1.121 166 G CA 0.622 45.852 45.100 0.216 0.000 0.766 166 G HN 0.784 nan 8.290 nan 0.000 0.553 167 A N -0.802 122.107 122.820 0.148 0.000 2.044 167 A HA 0.597 4.918 4.320 0.003 0.000 0.213 167 A C 1.241 178.830 177.584 0.007 0.000 1.169 167 A CA 1.420 53.504 52.037 0.077 0.000 0.724 167 A CB 0.036 19.074 19.000 0.063 0.000 0.840 167 A HN 1.590 nan 8.150 nan 0.000 0.463 168 G N -3.404 105.404 108.800 0.013 0.000 2.347 168 G HA2 0.464 4.426 3.960 0.003 0.000 0.321 168 G HA3 0.464 4.426 3.960 0.003 0.000 0.321 168 G C 0.525 175.414 174.900 -0.018 0.000 1.412 168 G CA -0.122 44.971 45.100 -0.013 0.000 0.990 168 G HN 0.976 nan 8.290 nan 0.000 0.637 169 A N 0.092 122.900 122.820 -0.019 0.000 1.902 169 A HA 0.017 4.339 4.320 0.003 0.000 0.217 169 A C 2.191 179.758 177.584 -0.029 0.000 1.181 169 A CA 2.375 54.402 52.037 -0.016 0.000 0.623 169 A CB -0.416 18.572 19.000 -0.020 0.000 0.818 169 A HN 0.686 nan 8.150 nan 0.000 0.443 170 K N -0.397 119.970 120.400 -0.056 0.000 2.148 170 K HA -0.113 4.209 4.320 0.003 0.000 0.204 170 K C 1.692 178.228 176.600 -0.107 0.000 1.050 170 K CA 1.509 57.751 56.287 -0.074 0.000 0.942 170 K CB -0.216 32.233 32.500 -0.086 0.000 0.724 170 K HN 0.530 nan 8.250 nan 0.000 0.446 171 N N 0.444 119.040 118.700 -0.173 0.000 2.223 171 N HA -0.099 4.643 4.740 0.003 0.000 0.185 171 N C 1.550 177.080 175.510 0.033 0.000 1.016 171 N CA 1.229 54.092 53.050 -0.311 0.000 0.863 171 N CB -0.001 38.181 38.487 -0.508 0.000 0.983 171 N HN 0.133 nan 8.380 nan 0.000 0.429 172 M N 0.003 119.638 119.600 0.057 0.000 2.132 172 M HA -0.068 4.414 4.480 0.003 0.000 0.263 172 M C 1.914 178.263 176.300 0.082 0.000 1.065 172 M CA 1.399 56.762 55.300 0.105 0.000 1.122 172 M CB -0.103 32.537 32.600 0.066 0.000 1.365 172 M HN 0.071 nan 8.290 nan 0.000 0.411 173 R N -0.026 120.496 120.500 0.036 0.000 2.092 173 R HA -0.153 4.188 4.340 0.003 0.000 0.231 173 R C 2.111 178.425 176.300 0.024 0.000 1.119 173 R CA 1.472 57.584 56.100 0.020 0.000 0.970 173 R CB -0.359 29.938 30.300 -0.005 0.000 0.864 173 R HN 0.459 nan 8.270 nan 0.000 0.440 174 E N 0.923 121.142 120.200 0.031 0.000 2.077 174 E HA -0.206 4.146 4.350 0.003 0.000 0.193 174 E C 1.884 178.536 176.600 0.087 0.000 0.989 174 E CA 0.880 57.302 56.400 0.037 0.000 0.800 174 E CB 0.005 29.731 29.700 0.042 0.000 0.746 174 E HN 0.145 nan 8.360 nan 0.000 0.452 175 L N 0.922 122.263 121.223 0.197 0.000 2.012 175 L HA -0.168 4.173 4.340 0.003 0.000 0.210 175 L C 2.067 178.981 176.870 0.074 0.000 1.073 175 L CA 1.677 56.610 54.840 0.155 0.000 0.748 175 L CB -0.518 41.653 42.059 0.186 0.000 0.891 175 L HN 0.248 nan 8.230 nan 0.000 0.431 176 L N -1.078 120.184 121.223 0.064 0.000 2.046 176 L HA -0.183 4.159 4.340 0.003 0.000 0.208 176 L C 2.488 179.371 176.870 0.023 0.000 1.077 176 L CA 1.375 56.240 54.840 0.043 0.000 0.747 176 L CB -0.724 41.357 42.059 0.037 0.000 0.896 176 L HN 0.255 nan 8.230 nan 0.000 0.432 177 S N -0.653 115.045 115.700 -0.003 0.000 2.368 177 S HA -0.230 4.242 4.470 0.003 0.000 0.225 177 S C 1.930 176.497 174.600 -0.056 0.000 1.030 177 S CA 1.204 59.384 58.200 -0.033 0.000 0.999 177 S CB -0.215 62.945 63.200 -0.067 0.000 0.844 177 S HN 0.437 nan 8.310 nan 0.000 0.459 178 Q N 0.485 120.221 119.800 -0.107 0.000 2.096 178 Q HA -0.066 4.275 4.340 0.003 0.000 0.204 178 Q C 2.271 178.358 176.000 0.145 0.000 0.982 178 Q CA 1.354 57.080 55.803 -0.129 0.000 0.850 178 Q CB -0.304 28.349 28.738 -0.142 0.000 0.901 178 Q HN 0.563 nan 8.270 nan 0.000 0.422 179 M N -0.412 119.248 119.600 0.100 0.000 2.117 179 M HA -0.113 4.368 4.480 0.003 0.000 0.262 179 M C 2.267 178.625 176.300 0.098 0.000 1.065 179 M CA 1.554 56.918 55.300 0.106 0.000 1.114 179 M CB -0.671 31.972 32.600 0.072 0.000 1.361 179 M HN 0.334 nan 8.290 nan 0.000 0.408 180 G N 1.007 109.851 108.800 0.073 0.000 2.459 180 G HA2 -0.194 3.768 3.960 0.003 0.000 0.217 180 G HA3 -0.194 3.768 3.960 0.003 0.000 0.217 180 G C 1.512 176.464 174.900 0.086 0.000 1.183 180 G CA 0.774 45.912 45.100 0.063 0.000 0.776 180 G HN 0.342 nan 8.290 nan 0.000 0.552 181 L N 0.076 121.371 121.223 0.120 0.000 2.042 181 L HA -0.051 4.291 4.340 0.003 0.000 0.210 181 L C 2.961 179.934 176.870 0.173 0.000 1.076 181 L CA 0.549 55.488 54.840 0.165 0.000 0.749 181 L CB -0.473 41.736 42.059 0.249 0.000 0.893 181 L HN 0.187 nan 8.230 nan 0.000 0.432 182 L N -0.504 120.844 121.223 0.208 0.000 2.012 182 L HA -0.240 4.101 4.340 0.003 0.000 0.210 182 L C 2.821 179.730 176.870 0.065 0.000 1.073 182 L CA 1.465 56.375 54.840 0.116 0.000 0.748 182 L CB -0.651 41.477 42.059 0.115 0.000 0.891 182 L HN 0.386 nan 8.230 nan 0.000 0.431 183 E N 0.391 120.631 120.200 0.066 0.000 2.047 183 E HA -0.231 4.120 4.350 0.003 0.000 0.191 183 E C 2.099 178.723 176.600 0.040 0.000 0.987 183 E CA 1.303 57.730 56.400 0.045 0.000 0.799 183 E CB -0.048 29.677 29.700 0.042 0.000 0.752 183 E HN 0.515 nan 8.360 nan 0.000 0.449 184 Q N -0.057 119.772 119.800 0.048 0.000 2.173 184 Q HA -0.168 4.174 4.340 0.003 0.000 0.208 184 Q C 2.049 178.070 176.000 0.035 0.000 0.989 184 Q CA 1.656 57.484 55.803 0.041 0.000 0.872 184 Q CB -0.262 28.505 28.738 0.048 0.000 0.909 184 Q HN 0.324 nan 8.270 nan 0.000 0.420 185 A N 0.276 123.119 122.820 0.038 0.000 2.178 185 A HA -0.063 4.259 4.320 0.003 0.000 0.218 185 A C 1.572 179.164 177.584 0.014 0.000 1.157 185 A CA 1.447 53.499 52.037 0.024 0.000 0.689 185 A CB 0.011 19.021 19.000 0.016 0.000 0.787 185 A HN 0.324 nan 8.150 nan 0.000 0.465 186 V N -3.761 116.162 119.914 0.015 0.000 3.293 186 V HA 0.148 4.270 4.120 0.003 0.000 0.381 186 V C 1.248 177.349 176.094 0.013 0.000 1.465 186 V CA 0.552 62.858 62.300 0.010 0.000 1.331 186 V CB -0.864 30.963 31.823 0.006 0.000 1.160 186 V HN 0.447 nan 8.190 nan 0.000 0.565 187 S N 1.991 117.701 115.700 0.016 0.000 2.374 187 S HA -0.257 4.215 4.470 0.003 0.000 0.227 187 S C 2.063 176.671 174.600 0.012 0.000 1.037 187 S CA 2.208 60.418 58.200 0.016 0.000 1.024 187 S CB -0.833 62.378 63.200 0.018 0.000 0.861 187 S HN 1.245 nan 8.310 nan 0.000 0.456 188 S N 2.194 117.900 115.700 0.011 0.000 2.362 188 S HA -0.034 4.437 4.470 0.003 0.000 0.221 188 S C 1.748 176.352 174.600 0.007 0.000 1.032 188 S CA 0.910 59.115 58.200 0.009 0.000 0.973 188 S CB -0.760 62.444 63.200 0.008 0.000 0.849 188 S HN 0.479 nan 8.310 nan 0.000 0.465 189 E N 1.974 122.178 120.200 0.007 0.000 2.114 189 E HA -0.079 4.273 4.350 0.003 0.000 0.199 189 E C 2.001 178.604 176.600 0.005 0.000 1.008 189 E CA 1.410 57.813 56.400 0.005 0.000 0.810 189 E CB -0.693 29.009 29.700 0.004 0.000 0.739 189 E HN 0.505 nan 8.360 nan 0.000 0.456 190 L N 0.149 121.376 121.223 0.007 0.000 2.131 190 L HA -0.198 4.144 4.340 0.003 0.000 0.210 190 L C 2.188 179.062 176.870 0.007 0.000 1.092 190 L CA 1.025 55.870 54.840 0.007 0.000 0.759 190 L CB -0.207 41.858 42.059 0.010 0.000 0.903 190 L HN 0.038 nan 8.230 nan 0.000 0.435 191 K N 0.007 120.412 120.400 0.007 0.000 2.217 191 K HA -0.109 4.212 4.320 0.003 0.000 0.202 191 K C 0.544 177.147 176.600 0.006 0.000 1.051 191 K CA 0.504 56.795 56.287 0.007 0.000 0.952 191 K CB -0.205 32.300 32.500 0.007 0.000 0.736 191 K HN 0.042 nan 8.250 nan 0.000 0.453 192 D N 0.740 121.143 120.400 0.005 0.000 2.402 192 D HA 0.028 4.669 4.640 0.003 0.000 0.235 192 D C -1.745 174.557 176.300 0.004 0.000 1.226 192 D CA -2.278 51.724 54.000 0.004 0.000 0.918 192 D CB 1.043 41.845 40.800 0.004 0.000 1.043 192 D HN 0.039 nan 8.370 nan 0.000 0.506 193 P HA -0.135 nan 4.420 nan 0.000 0.226 193 P C 0.583 177.884 177.300 0.002 0.000 1.146 193 P CA 0.655 63.757 63.100 0.003 0.000 0.773 193 P CB 0.308 32.010 31.700 0.003 0.000 0.772 194 A N -0.324 122.497 122.820 0.002 0.000 2.390 194 A HA 0.220 4.541 4.320 0.003 0.000 0.232 194 A C 1.171 178.756 177.584 0.001 0.000 1.233 194 A CA 0.045 52.083 52.037 0.002 0.000 0.907 194 A CB -0.553 18.448 19.000 0.001 0.000 0.967 194 A HN 0.324 nan 8.150 nan 0.000 0.512 195 S N 0.025 115.726 115.700 0.002 0.000 2.576 195 S HA 0.269 4.740 4.470 0.003 0.000 0.272 195 S C 0.501 175.101 174.600 0.000 0.000 1.352 195 S CA 0.311 58.512 58.200 0.001 0.000 1.021 195 S CB 0.645 63.846 63.200 0.002 0.000 0.887 195 S HN 0.541 nan 8.310 nan 0.000 0.542 196 S N 0.780 116.480 115.700 -0.000 0.000 2.505 196 S HA 0.159 4.630 4.470 0.003 0.000 0.276 196 S C 0.891 175.490 174.600 -0.002 0.000 1.274 196 S CA -0.793 57.406 58.200 -0.001 0.000 1.053 196 S CB -0.196 63.002 63.200 -0.002 0.000 0.919 196 S HN 0.694 nan 8.310 nan 0.000 0.490 197 I N 6.082 126.650 120.570 -0.002 0.000 2.252 197 I HA -0.030 4.142 4.170 0.003 0.000 0.245 197 I C 1.605 177.719 176.117 -0.004 0.000 1.102 197 I CA 1.398 62.697 61.300 -0.002 0.000 1.385 197 I CB -0.366 37.633 38.000 -0.002 0.000 1.064 197 I HN 0.684 nan 8.210 nan 0.000 0.414 198 L N 0.438 121.658 121.223 -0.005 0.000 2.083 198 L HA -0.217 4.125 4.340 0.003 0.000 0.209 198 L C 2.209 179.074 176.870 -0.008 0.000 1.083 198 L CA 2.093 56.929 54.840 -0.007 0.000 0.752 198 L CB -1.473 40.583 42.059 -0.006 0.000 0.899 198 L HN 0.395 nan 8.230 nan 0.000 0.433 199 D N -0.529 119.867 120.400 -0.007 0.000 2.097 199 D HA -0.199 4.443 4.640 0.003 0.000 0.195 199 D C 2.299 178.593 176.300 -0.009 0.000 0.989 199 D CA 1.192 55.188 54.000 -0.007 0.000 0.827 199 D CB -0.002 40.796 40.800 -0.005 0.000 0.966 199 D HN 0.315 nan 8.370 nan 0.000 0.456 200 I N 0.241 120.807 120.570 -0.007 0.000 2.163 200 I HA -0.265 3.906 4.170 0.003 0.000 0.243 200 I C 2.380 178.489 176.117 -0.012 0.000 1.085 200 I CA 1.492 62.788 61.300 -0.007 0.000 1.347 200 I CB -0.450 37.548 38.000 -0.003 0.000 1.044 200 I HN 0.177 nan 8.210 nan 0.000 0.408 201 E N 1.727 121.920 120.200 -0.013 0.000 2.058 201 E HA -0.259 4.092 4.350 0.003 0.000 0.194 201 E C 2.195 178.779 176.600 -0.026 0.000 0.997 201 E CA 1.705 58.094 56.400 -0.018 0.000 0.801 201 E CB -0.325 29.366 29.700 -0.015 0.000 0.746 201 E HN 0.283 nan 8.360 nan 0.000 0.450 202 R N 0.161 120.648 120.500 -0.022 0.000 2.091 202 R HA -0.101 4.241 4.340 0.003 0.000 0.238 202 R C 2.560 178.840 176.300 -0.033 0.000 1.136 202 R CA 1.939 58.024 56.100 -0.026 0.000 0.959 202 R CB -0.247 30.041 30.300 -0.019 0.000 0.856 202 R HN 0.215 nan 8.270 nan 0.000 0.437 203 K N 0.133 120.516 120.400 -0.028 0.000 2.057 203 K HA -0.095 4.226 4.320 0.003 0.000 0.206 203 K C 2.186 178.758 176.600 -0.046 0.000 1.050 203 K CA 1.594 57.863 56.287 -0.030 0.000 0.935 203 K CB -0.113 32.377 32.500 -0.017 0.000 0.715 203 K HN 0.140 nan 8.250 nan 0.000 0.439 204 V N -1.161 118.725 119.914 -0.047 0.000 2.358 204 V HA -0.182 3.940 4.120 0.003 0.000 0.246 204 V C 1.972 177.992 176.094 -0.124 0.000 1.047 204 V CA 1.979 64.239 62.300 -0.068 0.000 1.035 204 V CB -1.119 30.678 31.823 -0.044 0.000 0.658 204 V HN 0.137 nan 8.190 nan 0.000 0.452 205 T N 0.847 115.340 114.554 -0.102 0.000 2.833 205 T HA 0.008 4.359 4.350 0.003 0.000 0.269 205 T C 2.133 176.748 174.700 -0.142 0.000 1.054 205 T CA 1.776 63.802 62.100 -0.122 0.000 1.135 205 T CB -0.464 68.357 68.868 -0.077 0.000 0.869 205 T HN 0.745 nan 8.240 nan 0.000 0.466 206 A N 1.708 124.464 122.820 -0.107 0.000 1.898 206 A HA -0.086 4.236 4.320 0.003 0.000 0.216 206 A C 2.174 179.683 177.584 -0.126 0.000 1.181 206 A CA 1.945 53.927 52.037 -0.091 0.000 0.620 206 A CB -0.448 18.519 19.000 -0.055 0.000 0.819 206 A HN 0.371 nan 8.150 nan 0.000 0.442 207 K N -0.057 120.252 120.400 -0.152 0.000 2.097 207 K HA -0.023 4.299 4.320 0.003 0.000 0.205 207 K C 1.959 178.266 176.600 -0.488 0.000 1.050 207 K CA 1.891 58.072 56.287 -0.176 0.000 0.938 207 K CB -0.536 31.906 32.500 -0.096 0.000 0.718 207 K HN 0.450 nan 8.250 nan 0.000 0.442 208 M N -0.015 119.153 119.600 -0.719 0.000 2.149 208 M HA -0.169 4.312 4.480 0.003 0.000 0.261 208 M C 1.490 177.379 176.300 -0.686 0.000 1.064 208 M CA 1.715 56.249 55.300 -1.276 0.000 1.102 208 M CB 0.059 32.263 32.600 -0.660 0.000 1.369 208 M HN 0.074 nan 8.290 nan 0.000 0.408 209 R N 0.059 120.369 120.500 -0.316 0.000 2.300 209 R HA 0.279 4.620 4.340 0.003 0.000 0.199 209 R C 0.581 176.856 176.300 -0.041 0.000 0.920 209 R CA 0.061 56.087 56.100 -0.122 0.000 1.046 209 R CB -0.017 30.230 30.300 -0.088 0.000 0.984 209 R HN 0.333 nan 8.270 nan 0.000 0.493 210 A N 1.125 123.923 122.820 -0.038 0.000 2.448 210 A HA -0.020 4.301 4.320 0.003 0.000 0.239 210 A C 0.374 178.014 177.584 0.093 0.000 1.080 210 A CA -0.236 51.822 52.037 0.034 0.000 0.779 210 A CB 0.313 19.341 19.000 0.047 0.000 1.026 210 A HN 0.061 nan 8.150 nan 0.000 0.499 211 D N 0.525 120.967 120.400 0.069 0.000 2.178 211 D HA -0.145 4.497 4.640 0.003 0.000 0.201 211 D C 1.250 177.604 176.300 0.089 0.000 0.980 211 D CA 1.895 55.937 54.000 0.070 0.000 0.842 211 D CB -0.122 40.704 40.800 0.044 0.000 0.948 211 D HN 0.759 nan 8.370 nan 0.000 0.472 212 N N -0.130 118.629 118.700 0.099 0.000 2.383 212 N HA -0.093 4.649 4.740 0.003 0.000 0.192 212 N C -0.040 175.557 175.510 0.146 0.000 1.141 212 N CA -0.285 52.822 53.050 0.096 0.000 0.851 212 N CB -0.736 37.794 38.487 0.073 0.000 0.976 212 N HN -0.018 nan 8.380 nan 0.000 0.465 213 F N 3.964 123.925 119.950 0.020 0.000 2.494 213 F HA 0.279 4.807 4.527 0.003 0.000 0.369 213 F C -1.886 173.934 175.800 0.033 0.000 1.098 213 F CA -3.007 55.008 58.000 0.026 0.000 1.154 213 F CB 0.381 39.396 39.000 0.024 0.000 1.103 213 F HN 0.004 nan 8.300 nan 0.000 0.549 214 P HA 0.016 nan 4.420 nan 0.000 0.263 214 P C -0.107 177.071 177.300 -0.203 0.000 1.247 214 P CA 0.209 63.183 63.100 -0.210 0.000 0.876 214 P CB 0.129 31.704 31.700 -0.209 0.000 0.928 215 T N -1.692 112.836 114.554 -0.043 0.000 3.337 215 T HA 0.113 4.464 4.350 0.003 0.000 0.299 215 T C 0.703 175.434 174.700 0.051 0.000 0.998 215 T CA -0.362 61.766 62.100 0.046 0.000 0.948 215 T CB -0.318 68.623 68.868 0.122 0.000 1.170 215 T HN 0.062 nan 8.240 nan 0.000 0.508 216 D N 2.294 122.697 120.400 0.004 0.000 2.123 216 D HA -0.126 4.516 4.640 0.003 0.000 0.196 216 D C 1.704 177.984 176.300 -0.033 0.000 0.992 216 D CA 1.030 55.024 54.000 -0.010 0.000 0.833 216 D CB 0.064 40.848 40.800 -0.026 0.000 0.954 216 D HN 0.470 nan 8.370 nan 0.000 0.455 217 N N -0.059 118.593 118.700 -0.080 0.000 2.207 217 N HA -0.046 4.695 4.740 0.003 0.000 0.182 217 N C 1.765 177.133 175.510 -0.237 0.000 1.020 217 N CA 0.588 53.517 53.050 -0.202 0.000 0.858 217 N CB -0.234 38.048 38.487 -0.341 0.000 0.991 217 N HN 0.220 nan 8.380 nan 0.000 0.427 218 F N 0.199 120.156 119.950 0.012 0.000 2.619 218 F HA 0.212 4.741 4.527 0.003 0.000 0.293 218 F C 1.835 177.649 175.800 0.023 0.000 1.119 218 F CA 0.369 58.386 58.000 0.028 0.000 1.445 218 F CB 0.171 39.193 39.000 0.038 0.000 1.119 218 F HN 0.086 nan 8.300 nan 0.000 0.573 219 G N 0.738 109.639 108.800 0.169 0.000 2.162 219 G HA2 -0.026 3.936 3.960 0.003 0.000 0.260 219 G HA3 -0.026 3.936 3.960 0.003 0.000 0.260 219 G C 0.023 174.987 174.900 0.108 0.000 0.976 219 G CA 0.035 45.193 45.100 0.098 0.000 0.655 219 G HN 0.880 nan 8.290 nan 0.000 0.533 220 A N -1.650 121.269 122.820 0.164 0.000 2.583 220 A HA 0.961 5.283 4.320 0.003 0.000 0.292 220 A C 0.058 177.740 177.584 0.163 0.000 1.045 220 A CA 0.263 52.381 52.037 0.135 0.000 0.672 220 A CB 0.071 19.124 19.000 0.088 0.000 1.283 220 A HN 2.129 nan 8.150 nan 0.000 0.419 221 A N -0.072 122.857 122.820 0.181 0.000 2.498 221 A HA 0.496 4.818 4.320 0.003 0.000 0.239 221 A C 0.690 178.310 177.584 0.061 0.000 1.068 221 A CA 0.711 52.898 52.037 0.250 0.000 0.766 221 A CB 0.197 19.410 19.000 0.354 0.000 1.003 221 A HN 1.992 nan 8.150 nan 0.000 0.497 222 L N 2.835 124.045 121.223 -0.022 0.000 2.519 222 L HA 0.392 4.733 4.340 0.003 0.000 0.194 222 L C 1.520 178.357 176.870 -0.056 0.000 1.072 222 L CA 1.435 56.146 54.840 -0.215 0.000 0.845 222 L CB -0.691 40.979 42.059 -0.649 0.000 1.138 222 L HN 0.765 nan 8.230 nan 0.000 0.487 223 G N -0.533 108.287 108.800 0.034 0.000 2.305 223 G HA2 0.350 4.312 3.960 0.003 0.000 0.243 223 G HA3 0.350 4.312 3.960 0.003 0.000 0.243 223 G C 0.969 175.935 174.900 0.111 0.000 1.288 223 G CA 0.250 45.404 45.100 0.089 0.000 0.901 223 G HN 1.085 nan 8.290 nan 0.000 0.516 224 G N 0.280 109.119 108.800 0.065 0.000 2.168 224 G HA2 -0.167 3.795 3.960 0.003 0.000 0.263 224 G HA3 -0.167 3.795 3.960 0.003 0.000 0.263 224 G C 0.619 175.532 174.900 0.022 0.000 0.977 224 G CA 1.231 46.356 45.100 0.041 0.000 0.659 224 G HN 1.567 nan 8.290 nan 0.000 0.533 225 S N -1.775 113.936 115.700 0.019 0.000 3.341 225 S HA 0.911 5.382 4.470 0.003 0.000 0.326 225 S C -1.523 173.070 174.600 -0.012 0.000 1.178 225 S CA 0.496 58.699 58.200 0.005 0.000 1.002 225 S CB 0.939 64.144 63.200 0.009 0.000 1.385 225 S HN 1.796 nan 8.310 nan 0.000 0.710 226 L N -0.417 120.792 121.223 -0.023 0.000 2.869 226 L HA 0.711 5.052 4.340 0.003 0.000 0.265 226 L C -1.761 175.091 176.870 -0.030 0.000 1.011 226 L CA -0.631 54.185 54.840 -0.040 0.000 0.913 226 L CB 0.876 42.920 42.059 -0.024 0.000 1.490 226 L HN 0.601 nan 8.230 nan 0.000 0.410 227 I N 1.853 122.406 120.570 -0.029 0.000 2.476 227 I HA 0.404 4.575 4.170 0.003 0.000 0.281 227 I C -2.080 174.078 176.117 0.069 0.000 1.040 227 I CA -1.166 60.153 61.300 0.031 0.000 1.094 227 I CB 2.584 40.609 38.000 0.043 0.000 1.219 227 I HN 0.557 nan 8.210 nan 0.000 0.450 228 P HA 0.009 nan 4.420 nan 0.000 0.246 228 P C -0.858 176.566 177.300 0.207 0.000 1.686 228 P CA 0.298 63.454 63.100 0.094 0.000 0.867 228 P CB -0.198 31.549 31.700 0.077 0.000 1.733 229 W N 1.515 122.817 121.300 0.005 0.000 3.775 229 W HA 0.389 5.050 4.660 0.002 0.000 0.315 229 W C -2.307 174.237 176.519 0.041 0.000 1.169 229 W CA -0.649 56.710 57.345 0.023 0.000 1.266 229 W CB 1.153 30.630 29.460 0.028 0.000 1.269 229 W HN -0.238 nan 8.180 nan 0.000 0.471 230 I N 6.996 127.607 120.570 0.069 0.000 2.478 230 I HA 0.228 4.400 4.170 0.003 0.000 0.287 230 I C 0.165 176.336 176.117 0.091 0.000 1.042 230 I CA -0.249 61.137 61.300 0.143 0.000 1.067 230 I CB 1.787 39.826 38.000 0.064 0.000 1.233 230 I HN 0.366 nan 8.210 nan 0.000 0.431 231 D N 4.110 124.642 120.400 0.219 0.000 6.629 231 D HA -0.148 4.494 4.640 0.003 0.000 0.321 231 D C -0.526 175.942 176.300 0.279 0.000 2.556 231 D CA 0.415 54.524 54.000 0.182 0.000 1.570 231 D CB 0.414 41.269 40.800 0.091 0.000 1.139 231 D HN 0.473 nan 8.370 nan 0.000 1.246 232 K N 0.413 120.928 120.400 0.191 0.000 2.258 232 K HA 0.253 4.574 4.320 0.003 0.000 0.264 232 K C 0.731 177.435 176.600 0.173 0.000 1.007 232 K CA -0.641 55.777 56.287 0.219 0.000 0.941 232 K CB 0.771 33.332 32.500 0.100 0.000 0.966 232 K HN 0.328 nan 8.250 nan 0.000 0.480 233 L N 2.148 123.539 121.223 0.280 0.000 2.867 233 L HA 0.259 4.600 4.340 0.003 0.000 0.158 233 L C -1.524 175.376 176.870 0.051 0.000 1.387 233 L CA -0.207 54.741 54.840 0.181 0.000 1.696 233 L CB -0.228 42.093 42.059 0.436 0.000 2.480 233 L HN 0.556 nan 8.230 nan 0.000 0.522 234 P HA 0.168 nan 4.420 nan 0.000 0.440 234 P C 0.799 178.099 177.300 0.001 0.000 1.045 234 P CA -0.141 62.967 63.100 0.012 0.000 1.822 234 P CB 0.800 32.505 31.700 0.008 0.000 1.238 235 E N 0.550 120.740 120.200 -0.016 0.000 2.085 235 E HA -0.163 4.189 4.350 0.003 0.000 0.194 235 E C 0.945 177.545 176.600 -0.000 0.000 0.994 235 E CA 2.167 58.560 56.400 -0.012 0.000 0.801 235 E CB 0.168 29.855 29.700 -0.023 0.000 0.743 235 E HN 0.304 nan 8.360 nan 0.000 0.453 236 T N -5.229 109.329 114.554 0.007 0.000 2.959 236 T HA 0.363 4.715 4.350 0.003 0.000 0.254 236 T C 1.347 176.051 174.700 0.007 0.000 1.003 236 T CA 0.601 62.709 62.100 0.015 0.000 0.950 236 T CB 1.072 69.969 68.868 0.048 0.000 1.090 236 T HN 0.305 nan 8.240 nan 0.000 0.503 237 G N 1.396 110.197 108.800 0.002 0.000 2.195 237 G HA2 -0.251 3.711 3.960 0.003 0.000 0.246 237 G HA3 -0.251 3.711 3.960 0.003 0.000 0.246 237 G C -0.006 174.856 174.900 -0.064 0.000 0.984 237 G CA 0.148 45.244 45.100 -0.007 0.000 0.633 237 G HN 0.704 nan 8.290 nan 0.000 0.525 238 Q N 0.833 120.604 119.800 -0.048 0.000 2.396 238 Q HA 0.544 4.885 4.340 0.003 0.000 0.221 238 Q C 0.904 176.807 176.000 -0.161 0.000 1.025 238 Q CA 0.402 56.154 55.803 -0.084 0.000 0.946 238 Q CB 0.600 29.362 28.738 0.040 0.000 1.224 238 Q HN 0.520 nan 8.270 nan 0.000 0.539 239 T N -2.667 111.741 114.554 -0.243 0.000 2.927 239 T HA 0.271 4.623 4.350 0.003 0.000 0.281 239 T C 0.695 175.357 174.700 -0.063 0.000 0.998 239 T CA -0.932 60.998 62.100 -0.284 0.000 1.019 239 T CB 1.090 69.644 68.868 -0.523 0.000 1.061 239 T HN 0.462 nan 8.240 nan 0.000 0.518 240 K N 0.044 120.428 120.400 -0.026 0.000 2.152 240 K HA -0.167 4.154 4.320 0.003 0.000 0.206 240 K C 2.160 178.861 176.600 0.168 0.000 1.048 240 K CA 1.592 57.911 56.287 0.053 0.000 0.933 240 K CB -0.155 32.349 32.500 0.006 0.000 0.721 240 K HN 0.714 nan 8.250 nan 0.000 0.447 241 E N 1.456 121.702 120.200 0.077 0.000 2.051 241 E HA -0.189 4.163 4.350 0.003 0.000 0.192 241 E C 1.502 178.152 176.600 0.083 0.000 0.991 241 E CA 1.599 58.045 56.400 0.077 0.000 0.799 241 E CB 0.098 29.808 29.700 0.018 0.000 0.748 241 E HN 0.277 nan 8.360 nan 0.000 0.449 242 E N -1.111 119.116 120.200 0.044 0.000 2.152 242 E HA -0.141 4.210 4.350 0.003 0.000 0.192 242 E C 1.585 178.256 176.600 0.119 0.000 0.983 242 E CA 0.803 57.230 56.400 0.046 0.000 0.818 242 E CB -0.292 29.396 29.700 -0.020 0.000 0.758 242 E HN 0.426 nan 8.360 nan 0.000 0.467 243 W N 2.199 123.483 121.300 -0.027 0.000 2.381 243 W HA -0.135 4.526 4.660 0.002 0.000 0.301 243 W C 1.526 178.068 176.519 0.037 0.000 1.205 243 W CA 1.272 58.615 57.345 -0.003 0.000 1.285 243 W CB 0.146 29.591 29.460 -0.025 0.000 1.133 243 W HN -0.185 nan 8.180 nan 0.000 0.521 244 K N -0.025 120.491 120.400 0.195 0.000 2.281 244 K HA -0.122 4.200 4.320 0.003 0.000 0.203 244 K C 2.243 178.764 176.600 -0.132 0.000 1.046 244 K CA 1.107 57.384 56.287 -0.016 0.000 0.938 244 K CB -0.761 31.836 32.500 0.163 0.000 0.737 244 K HN 0.379 nan 8.250 nan 0.000 0.458 245 G N 0.702 109.462 108.800 -0.066 0.000 2.433 245 G HA2 -0.298 3.663 3.960 0.003 0.000 0.216 245 G HA3 -0.298 3.663 3.960 0.003 0.000 0.216 245 G C 1.341 176.183 174.900 -0.096 0.000 1.186 245 G CA 0.740 45.809 45.100 -0.051 0.000 0.779 245 G HN 0.258 nan 8.290 nan 0.000 0.543 246 Y N 1.840 121.983 120.300 -0.261 0.000 2.153 246 Y HA 0.167 4.719 4.550 0.002 0.000 0.289 246 Y C 2.993 178.677 175.900 -0.359 0.000 1.127 246 Y CA 1.054 58.994 58.100 -0.266 0.000 1.131 246 Y CB -0.611 37.690 38.460 -0.265 0.000 0.995 246 Y HN 0.254 nan 8.280 nan 0.000 0.505 247 A N 0.246 122.858 122.820 -0.347 0.000 1.851 247 A HA -0.227 4.094 4.320 0.003 0.000 0.216 247 A C 2.126 179.551 177.584 -0.265 0.000 1.195 247 A CA 2.152 53.903 52.037 -0.477 0.000 0.622 247 A CB -0.845 17.360 19.000 -1.325 0.000 0.831 247 A HN 0.597 nan 8.150 nan 0.000 0.444 248 E N -1.098 118.951 120.200 -0.251 0.000 2.107 248 E HA -0.096 4.255 4.350 0.003 0.000 0.191 248 E C 2.097 178.615 176.600 -0.138 0.000 0.982 248 E CA 1.329 57.649 56.400 -0.133 0.000 0.809 248 E CB -0.272 29.384 29.700 -0.073 0.000 0.756 248 E HN 0.610 nan 8.360 nan 0.000 0.459 249 T N 1.466 115.912 114.554 -0.179 0.000 2.720 249 T HA -0.124 4.227 4.350 0.003 0.000 0.268 249 T C 1.593 176.148 174.700 -0.241 0.000 1.037 249 T CA 1.121 63.072 62.100 -0.248 0.000 1.144 249 T CB -0.158 68.535 68.868 -0.291 0.000 0.864 249 T HN 0.140 nan 8.240 nan 0.000 0.444 250 N N 0.645 119.232 118.700 -0.188 0.000 2.300 250 N HA -0.008 4.733 4.740 0.003 0.000 0.179 250 N C 1.872 177.331 175.510 -0.084 0.000 1.016 250 N CA 0.693 53.663 53.050 -0.134 0.000 0.876 250 N CB -0.119 38.303 38.487 -0.108 0.000 0.979 250 N HN 0.394 nan 8.380 nan 0.000 0.432 251 K N 1.144 121.500 120.400 -0.073 0.000 2.148 251 K HA 0.047 4.369 4.320 0.003 0.000 0.204 251 K C 1.984 178.560 176.600 -0.040 0.000 1.050 251 K CA 0.529 56.791 56.287 -0.041 0.000 0.942 251 K CB 0.076 32.559 32.500 -0.029 0.000 0.724 251 K HN 0.067 nan 8.250 nan 0.000 0.446 252 I N 0.879 121.410 120.570 -0.065 0.000 2.286 252 I HA -0.251 3.920 4.170 0.003 0.000 0.245 252 I C 1.847 177.931 176.117 -0.056 0.000 1.104 252 I CA 1.018 62.285 61.300 -0.055 0.000 1.397 252 I CB -0.020 37.927 38.000 -0.089 0.000 1.072 252 I HN 0.145 nan 8.210 nan 0.000 0.417 253 L N 0.567 121.730 121.223 -0.099 0.000 2.552 253 L HA 0.127 4.468 4.340 0.003 0.000 0.227 253 L C 1.098 177.950 176.870 -0.029 0.000 1.146 253 L CA 0.351 55.144 54.840 -0.079 0.000 0.858 253 L CB -0.639 41.341 42.059 -0.133 0.000 0.969 253 L HN 0.481 nan 8.230 nan 0.000 0.451 254 G N 1.529 110.315 108.800 -0.022 0.000 2.353 254 G HA2 -0.263 3.699 3.960 0.003 0.000 0.294 254 G HA3 -0.263 3.699 3.960 0.003 0.000 0.294 254 G C -0.382 174.516 174.900 -0.003 0.000 1.077 254 G CA -0.159 44.941 45.100 0.000 0.000 1.098 254 G HN 0.250 nan 8.290 nan 0.000 0.511 255 L N 0.363 121.578 121.223 -0.014 0.000 2.446 255 L HA 0.345 4.686 4.340 0.003 0.000 0.268 255 L C 0.977 177.849 176.870 0.004 0.000 0.975 255 L CA -0.965 53.871 54.840 -0.007 0.000 0.848 255 L CB 1.552 43.601 42.059 -0.016 0.000 1.225 255 L HN 0.190 nan 8.230 nan 0.000 0.410 256 D N 0.954 121.371 120.400 0.029 0.000 4.954 256 D HA -0.299 4.343 4.640 0.003 0.000 0.248 256 D C 0.491 176.812 176.300 0.035 0.000 1.865 256 D CA 2.188 56.206 54.000 0.030 0.000 1.161 256 D CB -0.205 40.607 40.800 0.021 0.000 0.696 256 D HN 0.579 nan 8.370 nan 0.000 1.110 257 N N 1.506 120.222 118.700 0.028 0.000 3.114 257 N HA 0.242 4.983 4.740 0.003 0.000 0.289 257 N C -2.721 172.801 175.510 0.020 0.000 1.519 257 N CA -0.864 52.202 53.050 0.027 0.000 1.026 257 N CB 1.357 39.853 38.487 0.015 0.000 1.306 257 N HN 0.172 nan 8.380 nan 0.000 0.495 258 P HA 0.050 nan 4.420 nan 0.000 0.261 258 P C 0.046 177.277 177.300 -0.116 0.000 1.183 258 P CA 0.160 63.259 63.100 -0.002 0.000 0.761 258 P CB 0.631 32.474 31.700 0.238 0.000 0.785 259 I N 6.111 126.550 120.570 -0.219 0.000 2.352 259 I HA 0.193 4.365 4.170 0.003 0.000 0.290 259 I C -2.089 173.762 176.117 -0.445 0.000 1.036 259 I CA -3.016 58.176 61.300 -0.180 0.000 1.336 259 I CB 0.616 38.599 38.000 -0.028 0.000 1.407 259 I HN 0.101 nan 8.210 nan 0.000 0.497 260 P HA 0.130 nan 4.420 nan 0.000 0.271 260 P C -0.726 176.511 177.300 -0.106 0.000 1.233 260 P CA 0.137 63.084 63.100 -0.255 0.000 0.764 260 P CB 0.617 32.368 31.700 0.084 0.000 0.825 261 V N 4.472 124.290 119.914 -0.160 0.000 2.482 261 V HA 0.507 4.629 4.120 0.003 0.000 0.295 261 V C -0.365 175.780 176.094 0.085 0.000 1.026 261 V CA -0.213 62.083 62.300 -0.008 0.000 0.856 261 V CB 1.997 33.772 31.823 -0.079 0.000 1.001 261 V HN 0.449 nan 8.190 nan 0.000 0.424 262 D N 1.811 122.280 120.400 0.115 0.000 2.615 262 D HA 0.858 5.499 4.640 0.003 0.000 0.267 262 D C 0.004 176.365 176.300 0.103 0.000 1.236 262 D CA 0.757 54.819 54.000 0.103 0.000 0.839 262 D CB 2.679 43.535 40.800 0.094 0.000 1.380 262 D HN 0.861 nan 8.370 nan 0.000 0.433 263 G N -0.515 108.328 108.800 0.071 0.000 2.367 263 G HA2 0.328 4.290 3.960 0.003 0.000 0.272 263 G HA3 0.328 4.290 3.960 0.003 0.000 0.272 263 G C -1.906 173.008 174.900 0.022 0.000 1.271 263 G CA -0.705 44.435 45.100 0.068 0.000 0.893 263 G HN 0.440 nan 8.290 nan 0.000 0.485 264 L N -0.125 121.104 121.223 0.009 0.000 2.362 264 L HA 0.563 4.904 4.340 0.003 0.000 0.275 264 L C -0.512 176.325 176.870 -0.055 0.000 0.998 264 L CA -0.830 53.988 54.840 -0.037 0.000 0.820 264 L CB 2.155 44.191 42.059 -0.038 0.000 1.270 264 L HN 0.567 nan 8.230 nan 0.000 0.415 265 C N 3.509 122.763 119.300 -0.077 0.000 2.255 265 C HA 0.611 5.072 4.460 0.003 0.000 0.326 265 C C 0.310 175.248 174.990 -0.087 0.000 1.258 265 C CA -0.688 58.281 59.018 -0.083 0.000 1.676 265 C CB 0.565 28.262 27.740 -0.071 0.000 2.314 265 C HN 0.456 nan 8.230 nan 0.000 0.509 266 V N 4.259 124.102 119.914 -0.118 0.000 2.604 266 V HA 0.501 4.623 4.120 0.003 0.000 0.305 266 V C 0.046 176.089 176.094 -0.085 0.000 1.043 266 V CA -0.726 61.513 62.300 -0.102 0.000 0.888 266 V CB 1.800 33.523 31.823 -0.166 0.000 0.995 266 V HN 0.791 nan 8.190 nan 0.000 0.429 267 R N 4.052 124.532 120.500 -0.034 0.000 2.308 267 R HA 0.719 5.060 4.340 0.003 0.000 0.305 267 R C -0.457 175.812 176.300 -0.051 0.000 1.053 267 R CA -0.183 55.903 56.100 -0.024 0.000 0.957 267 R CB 0.774 31.073 30.300 -0.002 0.000 1.022 267 R HN 0.827 nan 8.270 nan 0.000 0.461 268 I N -0.503 120.061 120.570 -0.011 0.000 3.206 268 I HA 0.616 4.787 4.170 0.003 0.000 0.313 268 I C 0.346 176.464 176.117 0.001 0.000 1.103 268 I CA -1.402 59.902 61.300 0.007 0.000 0.985 268 I CB 2.207 40.267 38.000 0.100 0.000 1.240 268 I HN 0.632 nan 8.210 nan 0.000 0.464 269 G N 2.021 110.828 108.800 0.010 0.000 3.197 269 G HA2 0.539 4.501 3.960 0.003 0.000 0.257 269 G HA3 0.539 4.501 3.960 0.003 0.000 0.257 269 G C -0.103 174.835 174.900 0.063 0.000 0.835 269 G CA 0.114 45.225 45.100 0.019 0.000 2.001 269 G HN 0.905 nan 8.290 nan 0.000 0.625 270 A N 0.952 123.825 122.820 0.089 0.000 2.374 270 A HA 0.727 5.048 4.320 0.003 0.000 0.317 270 A C 0.913 178.564 177.584 0.113 0.000 1.094 270 A CA -0.717 51.383 52.037 0.105 0.000 0.765 270 A CB 1.305 20.385 19.000 0.133 0.000 1.268 270 A HN 0.290 nan 8.150 nan 0.000 0.438 271 L N 0.402 121.681 121.223 0.094 0.000 2.034 271 L HA 0.026 4.368 4.340 0.003 0.000 0.203 271 L C 2.268 179.186 176.870 0.080 0.000 1.074 271 L CA 1.716 56.609 54.840 0.088 0.000 0.748 271 L CB -0.109 41.988 42.059 0.065 0.000 0.905 271 L HN 0.962 nan 8.230 nan 0.000 0.439 272 R N -2.648 117.885 120.500 0.055 0.000 2.538 272 R HA 0.275 4.616 4.340 0.003 0.000 0.372 272 R C -0.354 175.922 176.300 -0.041 0.000 0.950 272 R CA -0.369 55.736 56.100 0.008 0.000 1.168 272 R CB -0.356 29.943 30.300 -0.002 0.000 1.542 272 R HN 0.072 nan 8.270 nan 0.000 0.536 273 C N 2.483 121.794 119.300 0.019 0.000 2.351 273 C HA 0.544 5.005 4.460 0.003 0.000 0.326 273 C C -0.502 174.562 174.990 0.124 0.000 1.272 273 C CA -0.628 58.403 59.018 0.021 0.000 1.650 273 C CB 0.579 28.355 27.740 0.061 0.000 2.257 273 C HN 0.384 nan 8.230 nan 0.000 0.505 274 H N 1.092 120.201 119.070 0.065 0.000 2.467 274 H HA 0.556 5.114 4.556 0.003 0.000 0.331 274 H C -0.071 175.261 175.328 0.007 0.000 1.120 274 H CA 0.025 56.110 56.048 0.062 0.000 1.270 274 H CB 1.501 31.300 29.762 0.062 0.000 1.466 274 H HN 0.598 nan 8.280 nan 0.000 0.504 275 S N 2.192 117.964 115.700 0.120 0.000 2.568 275 S HA 0.567 5.038 4.470 0.003 0.000 0.302 275 S C -0.533 173.923 174.600 -0.241 0.000 1.082 275 S CA -0.916 57.181 58.200 -0.171 0.000 1.009 275 S CB 2.065 65.177 63.200 -0.145 0.000 1.069 275 S HN 0.514 nan 8.310 nan 0.000 0.500 276 Q N 0.482 119.836 119.800 -0.743 0.000 2.309 276 Q HA 0.644 4.985 4.340 0.003 0.000 0.273 276 Q C -1.447 173.927 176.000 -1.042 0.000 1.040 276 Q CA -0.764 54.641 55.803 -0.662 0.000 0.834 276 Q CB 2.295 30.637 28.738 -0.660 0.000 1.345 276 Q HN 0.742 nan 8.270 nan 0.000 0.414 277 A N 2.898 125.488 122.820 -0.383 0.000 2.260 277 A HA 0.766 5.088 4.320 0.003 0.000 0.314 277 A C -1.162 176.352 177.584 -0.117 0.000 1.257 277 A CA -0.295 51.687 52.037 -0.093 0.000 0.871 277 A CB 0.162 19.366 19.000 0.340 0.000 1.166 277 A HN 0.634 nan 8.150 nan 0.000 0.522 278 F N 0.927 120.950 119.950 0.121 0.000 2.480 278 F HA 0.465 4.994 4.527 0.002 0.000 0.329 278 F C 0.660 176.518 175.800 0.097 0.000 1.091 278 F CA -0.594 57.461 58.000 0.091 0.000 0.972 278 F CB 2.759 41.781 39.000 0.038 0.000 1.150 278 F HN 0.395 nan 8.300 nan 0.000 0.467 279 T N 4.703 119.455 114.554 0.330 0.000 2.963 279 T HA 0.474 4.825 4.350 0.003 0.000 0.343 279 T C -0.298 174.437 174.700 0.059 0.000 1.146 279 T CA -0.336 61.903 62.100 0.231 0.000 1.016 279 T CB -0.013 69.053 68.868 0.329 0.000 1.046 279 T HN 0.284 nan 8.240 nan 0.000 0.496 280 I N 3.101 123.614 120.570 -0.096 0.000 2.336 280 I HA 0.411 4.583 4.170 0.003 0.000 0.292 280 I C 0.233 175.966 176.117 -0.640 0.000 0.991 280 I CA -1.026 60.053 61.300 -0.368 0.000 1.227 280 I CB 1.317 39.149 38.000 -0.280 0.000 1.366 280 I HN 0.182 nan 8.210 nan 0.000 0.466 281 K N 7.907 127.613 120.400 -1.157 0.000 2.268 281 K HA 0.436 4.758 4.320 0.003 0.000 0.276 281 K C -0.950 175.147 176.600 -0.838 0.000 1.080 281 K CA -0.144 55.349 56.287 -1.323 0.000 0.910 281 K CB 0.233 31.364 32.500 -2.281 0.000 1.163 281 K HN 0.531 nan 8.250 nan 0.000 0.465 282 L N 4.800 125.667 121.223 -0.593 0.000 2.417 282 L HA 0.224 4.565 4.340 0.003 0.000 0.268 282 L C 1.252 177.918 176.870 -0.341 0.000 1.158 282 L CA -0.244 54.352 54.840 -0.406 0.000 0.819 282 L CB 0.865 42.751 42.059 -0.289 0.000 1.112 282 L HN 0.685 nan 8.230 nan 0.000 0.458 283 K N 1.498 121.742 120.400 -0.260 0.000 2.439 283 K HA -0.048 4.274 4.320 0.003 0.000 0.197 283 K C -0.140 176.378 176.600 -0.136 0.000 1.041 283 K CA 0.789 56.966 56.287 -0.182 0.000 0.970 283 K CB 0.093 32.506 32.500 -0.145 0.000 0.773 283 K HN 0.505 nan 8.250 nan 0.000 0.479 284 K N 0.123 120.440 120.400 -0.138 0.000 2.523 284 K HA 0.179 4.500 4.320 0.003 0.000 0.257 284 K C -1.766 174.777 176.600 -0.096 0.000 0.932 284 K CA -0.972 55.256 56.287 -0.098 0.000 0.812 284 K CB 1.632 34.085 32.500 -0.078 0.000 1.326 284 K HN -0.297 nan 8.250 nan 0.000 0.433 285 D N 3.031 123.390 120.400 -0.067 0.000 2.346 285 D HA 0.223 4.864 4.640 0.003 0.000 0.260 285 D C -0.980 175.293 176.300 -0.046 0.000 1.252 285 D CA 0.070 54.038 54.000 -0.053 0.000 0.895 285 D CB 0.288 41.071 40.800 -0.027 0.000 1.097 285 D HN 0.510 nan 8.370 nan 0.000 0.489 286 L N 5.403 126.595 121.223 -0.052 0.000 2.354 286 L HA 0.542 4.883 4.340 0.003 0.000 0.269 286 L C -2.016 174.834 176.870 -0.033 0.000 1.005 286 L CA -2.192 52.622 54.840 -0.044 0.000 0.819 286 L CB 2.304 44.331 42.059 -0.055 0.000 1.311 286 L HN 0.343 nan 8.230 nan 0.000 0.423 287 P HA -0.038 nan 4.420 nan 0.000 0.271 287 P C 0.842 178.131 177.300 -0.018 0.000 1.226 287 P CA -0.268 62.821 63.100 -0.017 0.000 0.765 287 P CB 1.122 32.813 31.700 -0.014 0.000 0.835 288 L N 3.613 124.828 121.223 -0.013 0.000 2.085 288 L HA -0.241 4.101 4.340 0.003 0.000 0.218 288 L C 1.976 178.841 176.870 -0.009 0.000 1.080 288 L CA 2.463 57.297 54.840 -0.010 0.000 0.776 288 L CB -0.993 41.064 42.059 -0.002 0.000 0.891 288 L HN 0.530 nan 8.230 nan 0.000 0.437 289 E N -0.558 119.637 120.200 -0.008 0.000 2.150 289 E HA -0.267 4.085 4.350 0.003 0.000 0.193 289 E C 2.059 178.653 176.600 -0.010 0.000 0.985 289 E CA 1.241 57.637 56.400 -0.006 0.000 0.814 289 E CB -0.049 29.647 29.700 -0.005 0.000 0.752 289 E HN 0.628 nan 8.360 nan 0.000 0.466 290 E N 0.118 120.309 120.200 -0.014 0.000 2.158 290 E HA -0.116 4.236 4.350 0.003 0.000 0.191 290 E C 2.012 178.599 176.600 -0.022 0.000 0.982 290 E CA 0.542 56.931 56.400 -0.018 0.000 0.823 290 E CB 0.065 29.752 29.700 -0.022 0.000 0.766 290 E HN 0.361 nan 8.360 nan 0.000 0.468 291 I N 1.230 121.785 120.570 -0.026 0.000 2.252 291 I HA -0.253 3.919 4.170 0.003 0.000 0.245 291 I C 2.176 178.282 176.117 -0.019 0.000 1.102 291 I CA 1.188 62.469 61.300 -0.033 0.000 1.385 291 I CB -0.249 37.728 38.000 -0.039 0.000 1.064 291 I HN 0.123 nan 8.210 nan 0.000 0.414 292 E N 0.718 120.912 120.200 -0.009 0.000 2.051 292 E HA -0.281 4.071 4.350 0.003 0.000 0.192 292 E C 2.194 178.796 176.600 0.003 0.000 0.991 292 E CA 1.255 57.656 56.400 0.001 0.000 0.799 292 E CB -0.255 29.448 29.700 0.005 0.000 0.748 292 E HN 0.578 nan 8.360 nan 0.000 0.449 293 Q N 0.629 120.429 119.800 -0.001 0.000 2.061 293 Q HA -0.176 4.165 4.340 0.003 0.000 0.204 293 Q C 2.369 178.372 176.000 0.005 0.000 0.984 293 Q CA 1.316 57.119 55.803 0.000 0.000 0.846 293 Q CB -0.251 28.484 28.738 -0.005 0.000 0.902 293 Q HN 0.349 nan 8.270 nan 0.000 0.421 294 I N 0.527 121.097 120.570 0.000 0.000 2.163 294 I HA -0.310 3.861 4.170 0.003 0.000 0.243 294 I C 2.302 178.435 176.117 0.028 0.000 1.085 294 I CA 1.196 62.501 61.300 0.007 0.000 1.347 294 I CB -0.343 37.651 38.000 -0.011 0.000 1.044 294 I HN 0.237 nan 8.210 nan 0.000 0.408 295 I N 0.883 121.462 120.570 0.015 0.000 2.099 295 I HA -0.333 3.838 4.170 0.003 0.000 0.239 295 I C 2.810 178.957 176.117 0.049 0.000 1.066 295 I CA 1.657 62.971 61.300 0.023 0.000 1.324 295 I CB -0.511 37.497 38.000 0.013 0.000 1.037 295 I HN 0.209 nan 8.210 nan 0.000 0.401 296 A N 0.417 123.258 122.820 0.035 0.000 2.024 296 A HA -0.206 4.116 4.320 0.003 0.000 0.220 296 A C 2.334 179.939 177.584 0.034 0.000 1.164 296 A CA 2.120 54.177 52.037 0.033 0.000 0.643 296 A CB -0.661 18.349 19.000 0.018 0.000 0.806 296 A HN 0.573 nan 8.150 nan 0.000 0.451 297 S N -1.712 114.009 115.700 0.036 0.000 2.558 297 S HA -0.057 4.414 4.470 0.003 0.000 0.217 297 S C 1.692 176.310 174.600 0.030 0.000 0.975 297 S CA 0.598 58.808 58.200 0.017 0.000 0.912 297 S CB -0.657 62.544 63.200 0.001 0.000 0.776 297 S HN 0.711 nan 8.310 nan 0.000 0.526 298 H N 3.415 122.480 119.070 -0.009 0.000 2.387 298 H HA -0.015 4.542 4.556 0.003 0.000 0.299 298 H C 0.362 175.694 175.328 0.007 0.000 1.090 298 H CA 1.899 57.949 56.048 0.002 0.000 1.332 298 H CB -0.066 29.703 29.762 0.012 0.000 1.386 298 H HN 0.772 nan 8.280 nan 0.000 0.516 299 N N -1.323 117.456 118.700 0.131 0.000 2.823 299 N HA -0.023 4.719 4.740 0.003 0.000 0.251 299 N C 0.042 175.518 175.510 -0.057 0.000 1.392 299 N CA -0.262 52.834 53.050 0.077 0.000 0.864 299 N CB 0.499 39.198 38.487 0.354 0.000 1.481 299 N HN 0.140 nan 8.380 nan 0.000 0.508 300 E N -0.759 119.227 120.200 -0.356 0.000 2.511 300 E HA -0.024 4.328 4.350 0.003 0.000 0.196 300 E C -0.235 176.029 176.600 -0.559 0.000 1.066 300 E CA 0.225 56.286 56.400 -0.565 0.000 0.871 300 E CB -0.125 29.058 29.700 -0.862 0.000 0.863 300 E HN 0.672 nan 8.360 nan 0.000 0.520 301 W N 1.087 122.404 121.300 0.028 0.000 2.699 301 W HA 0.249 4.910 4.660 0.002 0.000 0.267 301 W C 1.159 177.686 176.519 0.013 0.000 1.182 301 W CA -0.496 56.879 57.345 0.050 0.000 1.453 301 W CB -0.165 29.326 29.460 0.050 0.000 1.054 301 W HN -0.105 nan 8.180 nan 0.000 0.595 302 V N 3.271 123.298 119.914 0.189 0.000 2.928 302 V HA -0.040 4.081 4.120 0.003 0.000 0.307 302 V C 0.053 176.197 176.094 0.083 0.000 1.105 302 V CA 0.835 63.198 62.300 0.105 0.000 1.223 302 V CB 0.688 32.555 31.823 0.073 0.000 0.930 302 V HN 0.083 nan 8.190 nan 0.000 0.499 303 K N 5.096 125.541 120.400 0.075 0.000 2.601 303 K HA 0.510 4.832 4.320 0.003 0.000 0.249 303 K C -1.553 175.080 176.600 0.054 0.000 0.966 303 K CA -0.741 55.582 56.287 0.060 0.000 0.827 303 K CB 1.994 34.535 32.500 0.069 0.000 1.178 303 K HN 0.579 nan 8.250 nan 0.000 0.437 304 V N 5.953 125.892 119.914 0.042 0.000 2.427 304 V HA 0.212 4.333 4.120 0.003 0.000 0.268 304 V C 0.189 176.306 176.094 0.038 0.000 1.046 304 V CA -0.524 61.800 62.300 0.041 0.000 0.970 304 V CB 0.724 32.565 31.823 0.031 0.000 1.001 304 V HN 0.605 nan 8.190 nan 0.000 0.476 305 I N 8.464 129.061 120.570 0.045 0.000 2.304 305 I HA 0.339 4.510 4.170 0.003 0.000 0.291 305 I C -1.783 174.353 176.117 0.031 0.000 1.018 305 I CA -2.935 58.388 61.300 0.039 0.000 1.260 305 I CB 1.135 39.164 38.000 0.048 0.000 1.390 305 I HN 0.411 nan 8.210 nan 0.000 0.475 306 P HA -0.041 nan 4.420 nan 0.000 0.265 306 P C 0.091 177.398 177.300 0.012 0.000 1.187 306 P CA -0.131 62.978 63.100 0.016 0.000 0.766 306 P CB 0.639 32.346 31.700 0.011 0.000 0.820 307 N N 1.552 120.258 118.700 0.010 0.000 3.085 307 N HA -0.052 4.689 4.740 0.003 0.000 0.313 307 N C -0.599 174.909 175.510 -0.003 0.000 1.277 307 N CA 0.223 53.276 53.050 0.004 0.000 1.150 307 N CB -1.015 37.476 38.487 0.006 0.000 1.437 307 N HN 0.395 nan 8.380 nan 0.000 0.558 308 D N -0.873 119.524 120.400 -0.003 0.000 2.256 308 D HA 0.187 4.828 4.640 0.003 0.000 0.246 308 D C 1.019 177.312 176.300 -0.012 0.000 1.042 308 D CA -0.710 53.286 54.000 -0.006 0.000 0.841 308 D CB 1.310 42.108 40.800 -0.002 0.000 1.223 308 D HN 0.021 nan 8.370 nan 0.000 0.470 309 K N 2.501 122.891 120.400 -0.016 0.000 1.991 309 K HA -0.233 4.089 4.320 0.003 0.000 0.212 309 K C 1.541 178.130 176.600 -0.019 0.000 1.049 309 K CA 1.586 57.860 56.287 -0.023 0.000 0.932 309 K CB 0.016 32.503 32.500 -0.022 0.000 0.717 309 K HN 0.643 nan 8.250 nan 0.000 0.441 310 E N 0.361 120.554 120.200 -0.012 0.000 2.110 310 E HA -0.193 4.158 4.350 0.003 0.000 0.193 310 E C 2.010 178.607 176.600 -0.004 0.000 0.988 310 E CA 1.397 57.793 56.400 -0.008 0.000 0.804 310 E CB -0.061 29.636 29.700 -0.004 0.000 0.745 310 E HN 0.426 nan 8.360 nan 0.000 0.458 311 I N 0.375 120.944 120.570 -0.002 0.000 2.286 311 I HA -0.200 3.972 4.170 0.003 0.000 0.245 311 I C 2.390 178.510 176.117 0.004 0.000 1.104 311 I CA 1.149 62.452 61.300 0.004 0.000 1.397 311 I CB -0.270 37.734 38.000 0.007 0.000 1.072 311 I HN 0.128 nan 8.210 nan 0.000 0.417 312 T N 1.179 115.730 114.554 -0.005 0.000 2.788 312 T HA -0.120 4.232 4.350 0.003 0.000 0.268 312 T C 1.799 176.488 174.700 -0.018 0.000 1.044 312 T CA 1.203 63.296 62.100 -0.012 0.000 1.139 312 T CB -0.156 68.691 68.868 -0.035 0.000 0.867 312 T HN 0.077 nan 8.240 nan 0.000 0.454 313 L N 0.591 121.802 121.223 -0.021 0.000 2.217 313 L HA 0.150 4.491 4.340 0.003 0.000 0.211 313 L C 2.402 179.270 176.870 -0.003 0.000 1.107 313 L CA 1.388 56.216 54.840 -0.020 0.000 0.783 313 L CB -0.494 41.552 42.059 -0.020 0.000 0.919 313 L HN 0.111 nan 8.230 nan 0.000 0.442 314 R N -1.110 119.393 120.500 0.004 0.000 2.156 314 R HA -0.008 4.334 4.340 0.003 0.000 0.207 314 R C 1.627 177.940 176.300 0.023 0.000 1.040 314 R CA 0.637 56.745 56.100 0.013 0.000 1.013 314 R CB 0.364 30.671 30.300 0.012 0.000 0.931 314 R HN 0.263 nan 8.270 nan 0.000 0.465 315 E N 0.070 120.285 120.200 0.026 0.000 2.206 315 E HA -0.021 4.330 4.350 0.003 0.000 0.195 315 E C 0.237 176.870 176.600 0.055 0.000 0.935 315 E CA 0.168 56.592 56.400 0.040 0.000 0.875 315 E CB 0.157 29.881 29.700 0.040 0.000 0.841 315 E HN 0.084 nan 8.360 nan 0.000 0.477 316 L N 2.787 124.043 121.223 0.055 0.000 2.796 316 L HA 0.164 4.505 4.340 0.003 0.000 0.235 316 L C -0.309 176.622 176.870 0.102 0.000 1.344 316 L CA 0.249 55.145 54.840 0.094 0.000 1.245 316 L CB -0.694 41.427 42.059 0.104 0.000 1.556 316 L HN 0.025 nan 8.230 nan 0.000 0.423 317 T N -3.013 111.592 114.554 0.085 0.000 2.894 317 T HA 0.457 4.809 4.350 0.003 0.000 0.309 317 T C -2.352 172.394 174.700 0.077 0.000 1.208 317 T CA -1.476 60.671 62.100 0.079 0.000 1.016 317 T CB 1.785 70.678 68.868 0.041 0.000 1.192 317 T HN -0.154 nan 8.240 nan 0.000 0.491 318 P HA -0.042 nan 4.420 nan 0.000 0.216 318 P C 1.735 179.071 177.300 0.059 0.000 1.150 318 P CA 1.747 64.891 63.100 0.074 0.000 0.843 318 P CB -0.216 31.533 31.700 0.082 0.000 0.787 319 A N -0.363 122.488 122.820 0.052 0.000 1.908 319 A HA -0.264 4.057 4.320 0.003 0.000 0.218 319 A C 2.264 179.873 177.584 0.042 0.000 1.181 319 A CA 2.340 54.402 52.037 0.043 0.000 0.627 319 A CB -1.028 17.993 19.000 0.035 0.000 0.818 319 A HN 0.099 nan 8.150 nan 0.000 0.445 320 K N -0.125 120.303 120.400 0.046 0.000 2.021 320 K HA -0.035 4.287 4.320 0.003 0.000 0.205 320 K C 1.797 178.431 176.600 0.057 0.000 1.047 320 K CA 1.758 58.074 56.287 0.048 0.000 0.943 320 K CB -0.634 31.896 32.500 0.049 0.000 0.725 320 K HN 0.467 nan 8.250 nan 0.000 0.439 321 V N -0.247 119.706 119.914 0.065 0.000 3.129 321 V HA 0.088 4.210 4.120 0.003 0.000 0.259 321 V C 0.106 176.239 176.094 0.064 0.000 1.116 321 V CA 0.555 62.900 62.300 0.074 0.000 1.127 321 V CB -0.911 30.965 31.823 0.088 0.000 0.742 321 V HN 0.192 nan 8.190 nan 0.000 0.474 322 T N 2.466 117.052 114.554 0.052 0.000 2.849 322 T HA 0.369 4.720 4.350 0.003 0.000 0.289 322 T C 1.289 176.009 174.700 0.034 0.000 1.010 322 T CA 1.365 63.489 62.100 0.039 0.000 1.161 322 T CB 0.054 68.944 68.868 0.037 0.000 0.989 322 T HN 1.440 nan 8.240 nan 0.000 0.523 323 G N 2.881 111.694 108.800 0.022 0.000 2.162 323 G HA2 -0.261 3.700 3.960 0.003 0.000 0.260 323 G HA3 -0.261 3.700 3.960 0.003 0.000 0.260 323 G C 0.341 175.253 174.900 0.019 0.000 0.976 323 G CA 0.463 45.571 45.100 0.012 0.000 0.655 323 G HN 1.198 nan 8.290 nan 0.000 0.533 324 T N -2.396 112.183 114.554 0.041 0.000 2.942 324 T HA 0.728 5.080 4.350 0.003 0.000 0.289 324 T C 1.077 175.834 174.700 0.095 0.000 1.044 324 T CA -0.560 61.581 62.100 0.069 0.000 1.023 324 T CB 1.874 70.798 68.868 0.094 0.000 1.123 324 T HN 0.293 nan 8.240 nan 0.000 0.512 325 L N 1.024 122.338 121.223 0.153 0.000 2.592 325 L HA 0.270 4.612 4.340 0.003 0.000 0.227 325 L C 1.446 178.632 176.870 0.526 0.000 1.127 325 L CA -0.202 54.795 54.840 0.262 0.000 0.884 325 L CB 0.119 42.311 42.059 0.221 0.000 1.065 325 L HN 0.710 nan 8.230 nan 0.000 0.457 326 S N 0.372 116.284 115.700 0.353 0.000 2.531 326 S HA 0.255 4.727 4.470 0.003 0.000 0.279 326 S C 0.005 174.754 174.600 0.247 0.000 1.305 326 S CA -0.403 57.981 58.200 0.307 0.000 1.058 326 S CB 0.828 64.147 63.200 0.198 0.000 0.899 326 S HN -0.002 nan 8.310 nan 0.000 0.493 327 V N 8.805 128.847 119.914 0.213 0.000 2.225 327 V HA 0.353 4.475 4.120 0.003 0.000 0.264 327 V C -2.053 174.099 176.094 0.097 0.000 1.067 327 V CA -1.649 60.728 62.300 0.128 0.000 0.903 327 V CB 0.617 32.471 31.823 0.051 0.000 1.136 327 V HN 0.737 nan 8.190 nan 0.000 0.456 328 P HA 0.260 nan 4.420 nan 0.000 0.275 328 P C -0.701 176.640 177.300 0.069 0.000 1.228 328 P CA 0.088 63.236 63.100 0.080 0.000 0.786 328 P CB 2.581 34.331 31.700 0.083 0.000 0.927 329 V N 2.111 122.069 119.914 0.073 0.000 2.733 329 V HA 0.807 4.929 4.120 0.003 0.000 0.306 329 V C -0.233 175.914 176.094 0.088 0.000 1.084 329 V CA -0.084 62.263 62.300 0.079 0.000 0.905 329 V CB 1.661 33.534 31.823 0.083 0.000 1.010 329 V HN 0.881 nan 8.190 nan 0.000 0.424 330 G N 4.116 112.986 108.800 0.116 0.000 2.947 330 G HA2 0.561 4.522 3.960 0.003 0.000 0.293 330 G HA3 0.561 4.522 3.960 0.003 0.000 0.293 330 G C -0.344 174.619 174.900 0.105 0.000 1.243 330 G CA -0.591 44.567 45.100 0.096 0.000 0.802 330 G HN 0.792 nan 8.290 nan 0.000 0.560 331 R N -1.316 119.222 120.500 0.063 0.000 3.627 331 R HA -0.140 4.201 4.340 0.003 0.000 0.281 331 R C -0.032 176.303 176.300 0.058 0.000 1.140 331 R CA 0.319 56.446 56.100 0.044 0.000 0.761 331 R CB -2.430 27.893 30.300 0.037 0.000 1.181 331 R HN 0.436 nan 8.270 nan 0.000 0.472 332 L N 1.690 122.946 121.223 0.054 0.000 2.410 332 L HA 0.265 4.606 4.340 0.003 0.000 0.273 332 L C 1.247 178.137 176.870 0.034 0.000 1.144 332 L CA 0.431 55.300 54.840 0.049 0.000 0.863 332 L CB 0.484 42.567 42.059 0.041 0.000 1.140 332 L HN 0.259 nan 8.230 nan 0.000 0.463 333 R N 1.837 122.358 120.500 0.035 0.000 2.774 333 R HA 0.434 4.776 4.340 0.003 0.000 0.279 333 R C -1.652 174.668 176.300 0.033 0.000 1.022 333 R CA -1.207 54.909 56.100 0.027 0.000 0.855 333 R CB 0.926 31.240 30.300 0.024 0.000 1.279 333 R HN 0.092 nan 8.270 nan 0.000 0.485 334 K N 1.492 121.910 120.400 0.030 0.000 2.218 334 K HA 0.366 4.687 4.320 0.003 0.000 0.276 334 K C -0.169 176.462 176.600 0.052 0.000 1.022 334 K CA -0.445 55.868 56.287 0.043 0.000 0.946 334 K CB 0.806 33.327 32.500 0.035 0.000 1.000 334 K HN 0.456 nan 8.250 nan 0.000 0.468 335 L N 1.644 122.915 121.223 0.080 0.000 2.334 335 L HA 0.175 4.517 4.340 0.003 0.000 0.277 335 L C 1.579 178.454 176.870 0.007 0.000 1.075 335 L CA -0.343 54.530 54.840 0.055 0.000 0.804 335 L CB 1.363 43.473 42.059 0.085 0.000 1.174 335 L HN 0.756 nan 8.230 nan 0.000 0.438 336 A N 2.819 125.627 122.820 -0.021 0.000 2.042 336 A HA -0.242 4.079 4.320 0.003 0.000 0.222 336 A C 1.889 179.413 177.584 -0.100 0.000 1.167 336 A CA 1.892 53.904 52.037 -0.043 0.000 0.649 336 A CB -0.520 18.458 19.000 -0.036 0.000 0.809 336 A HN 0.822 nan 8.150 nan 0.000 0.457 337 M N -1.207 118.259 119.600 -0.225 0.000 2.632 337 M HA 0.215 4.696 4.480 0.003 0.000 0.256 337 M C 0.915 177.016 176.300 -0.332 0.000 1.080 337 M CA 1.181 56.216 55.300 -0.441 0.000 1.084 337 M CB -0.303 31.718 32.600 -0.965 0.000 1.439 337 M HN 0.578 nan 8.290 nan 0.000 0.509 338 G N -1.042 107.730 108.800 -0.048 0.000 2.312 338 G HA2 0.100 4.062 3.960 0.003 0.000 0.347 338 G HA3 0.100 4.062 3.960 0.003 0.000 0.347 338 G C -2.706 172.336 174.900 0.237 0.000 1.564 338 G CA -1.010 44.192 45.100 0.169 0.000 0.981 338 G HN -0.103 nan 8.290 nan 0.000 0.678 339 P HA -0.060 nan 4.420 nan 0.000 0.229 339 P C 0.677 177.999 177.300 0.037 0.000 1.150 339 P CA 1.184 64.326 63.100 0.070 0.000 0.765 339 P CB 0.314 32.036 31.700 0.036 0.000 0.783 340 E N -1.615 118.612 120.200 0.044 0.000 2.465 340 E HA 0.071 4.422 4.350 0.003 0.000 0.195 340 E C -0.464 175.947 176.600 -0.315 0.000 1.028 340 E CA -0.187 56.126 56.400 -0.145 0.000 0.899 340 E CB 0.017 29.590 29.700 -0.212 0.000 1.032 340 E HN 0.385 nan 8.360 nan 0.000 0.468 341 Y N 0.960 121.201 120.300 -0.099 0.000 2.356 341 Y HA 0.290 4.841 4.550 0.003 0.000 0.334 341 Y C -0.320 175.529 175.900 -0.084 0.000 0.958 341 Y CA -1.014 57.018 58.100 -0.113 0.000 1.196 341 Y CB 1.044 39.479 38.460 -0.041 0.000 1.137 341 Y HN -0.004 nan 8.280 nan 0.000 0.485 342 L N 3.598 124.811 121.223 -0.017 0.000 2.317 342 L HA 0.903 5.244 4.340 0.003 0.000 0.281 342 L C -0.443 176.457 176.870 0.050 0.000 1.024 342 L CA -0.538 54.302 54.840 0.000 0.000 0.810 342 L CB 1.160 43.183 42.059 -0.061 0.000 1.240 342 L HN 0.607 nan 8.230 nan 0.000 0.427 343 A N 4.179 127.044 122.820 0.075 0.000 2.312 343 A HA 0.957 5.279 4.320 0.003 0.000 0.326 343 A C -0.645 177.013 177.584 0.123 0.000 1.172 343 A CA 0.115 52.218 52.037 0.111 0.000 0.821 343 A CB 0.928 19.985 19.000 0.095 0.000 1.166 343 A HN 1.323 nan 8.150 nan 0.000 0.493 344 A N 0.979 123.904 122.820 0.176 0.000 2.589 344 A HA 0.698 5.019 4.320 0.003 0.000 0.296 344 A C -1.595 176.078 177.584 0.149 0.000 1.062 344 A CA -0.336 51.813 52.037 0.186 0.000 0.686 344 A CB 0.900 20.049 19.000 0.248 0.000 1.282 344 A HN 1.530 nan 8.150 nan 0.000 0.404 345 F N 1.047 120.966 119.950 -0.052 0.000 2.557 345 F HA 0.731 5.259 4.527 0.003 0.000 0.316 345 F C -0.034 175.687 175.800 -0.132 0.000 1.141 345 F CA 0.116 58.014 58.000 -0.170 0.000 0.922 345 F CB 2.302 41.216 39.000 -0.143 0.000 1.194 345 F HN 0.706 nan 8.300 nan 0.000 0.443 346 T N 4.717 118.834 114.554 -0.728 0.000 2.916 346 T HA 0.812 5.164 4.350 0.003 0.000 0.292 346 T C -1.874 172.574 174.700 -0.421 0.000 1.055 346 T CA -0.490 61.401 62.100 -0.348 0.000 1.009 346 T CB 1.500 70.290 68.868 -0.130 0.000 1.118 346 T HN 0.403 nan 8.240 nan 0.000 0.497 347 V N 2.017 121.856 119.914 -0.124 0.000 2.638 347 V HA 0.883 5.004 4.120 0.003 0.000 0.306 347 V C 0.380 176.492 176.094 0.029 0.000 1.052 347 V CA -0.536 61.739 62.300 -0.042 0.000 0.885 347 V CB 1.706 33.560 31.823 0.052 0.000 0.999 347 V HN 1.163 nan 8.190 nan 0.000 0.424 348 G N 1.465 110.296 108.800 0.051 0.000 2.706 348 G HA2 0.465 4.427 3.960 0.003 0.000 0.297 348 G HA3 0.465 4.427 3.960 0.003 0.000 0.297 348 G C -1.679 173.259 174.900 0.062 0.000 1.403 348 G CA -0.484 44.667 45.100 0.086 0.000 0.954 348 G HN 0.602 nan 8.290 nan 0.000 0.500 349 D N 0.813 121.258 120.400 0.075 0.000 2.343 349 D HA 0.015 4.656 4.640 0.003 0.000 0.255 349 D C 1.070 177.348 176.300 -0.037 0.000 1.187 349 D CA -0.243 53.764 54.000 0.012 0.000 0.875 349 D CB 1.445 42.257 40.800 0.020 0.000 1.136 349 D HN 0.407 nan 8.370 nan 0.000 0.469 350 Q N 3.996 123.698 119.800 -0.163 0.000 2.124 350 Q HA -0.131 4.210 4.340 0.003 0.000 0.202 350 Q C 1.761 177.698 176.000 -0.106 0.000 0.977 350 Q CA 1.072 56.723 55.803 -0.254 0.000 0.850 350 Q CB 0.110 28.507 28.738 -0.569 0.000 0.901 350 Q HN 0.686 nan 8.270 nan 0.000 0.429 351 L N 0.046 121.221 121.223 -0.080 0.000 2.395 351 L HA -0.038 4.303 4.340 0.003 0.000 0.218 351 L C 2.011 178.836 176.870 -0.075 0.000 1.130 351 L CA 0.116 54.923 54.840 -0.054 0.000 0.826 351 L CB -0.030 42.004 42.059 -0.042 0.000 0.941 351 L HN 0.161 nan 8.230 nan 0.000 0.451 352 L N -2.013 119.153 121.223 -0.095 0.000 2.496 352 L HA 0.015 4.357 4.340 0.003 0.000 0.189 352 L C 1.973 178.710 176.870 -0.221 0.000 1.308 352 L CA 0.692 55.408 54.840 -0.208 0.000 0.912 352 L CB -0.587 41.315 42.059 -0.261 0.000 1.148 352 L HN 0.124 nan 8.230 nan 0.000 0.537 353 W N 0.244 121.485 121.300 -0.099 0.000 2.465 353 W HA -0.034 4.628 4.660 0.003 0.000 0.268 353 W C 2.078 178.557 176.519 -0.067 0.000 1.242 353 W CA 0.675 57.952 57.345 -0.115 0.000 1.248 353 W CB -0.305 29.077 29.460 -0.130 0.000 1.118 353 W HN 0.276 nan 8.180 nan 0.000 0.587 354 G N -0.838 108.043 108.800 0.135 0.000 2.920 354 G HA2 0.282 4.244 3.960 0.003 0.000 0.208 354 G HA3 0.282 4.244 3.960 0.003 0.000 0.208 354 G C 0.848 175.783 174.900 0.059 0.000 1.159 354 G CA 0.818 45.972 45.100 0.090 0.000 0.784 354 G HN 0.253 nan 8.290 nan 0.000 0.535 355 A N -0.569 122.267 122.820 0.027 0.000 1.691 355 A HA 0.663 4.984 4.320 0.003 0.000 0.137 355 A C 2.040 179.618 177.584 -0.010 0.000 1.444 355 A CA 1.202 53.249 52.037 0.017 0.000 1.955 355 A CB -0.968 18.038 19.000 0.010 0.000 1.909 355 A HN 0.641 nan 8.150 nan 0.000 1.201 356 A N -0.262 122.529 122.820 -0.049 0.000 1.929 356 A HA 0.029 4.351 4.320 0.003 0.000 0.216 356 A C 1.748 179.253 177.584 -0.131 0.000 1.176 356 A CA 1.886 53.882 52.037 -0.067 0.000 0.628 356 A CB -0.472 18.489 19.000 -0.066 0.000 0.816 356 A HN 0.429 nan 8.150 nan 0.000 0.444 357 E N -0.174 119.879 120.200 -0.245 0.000 2.038 357 E HA -0.142 4.209 4.350 0.003 0.000 0.195 357 E C -0.212 176.240 176.600 -0.247 0.000 1.000 357 E CA 1.774 57.923 56.400 -0.417 0.000 0.803 357 E CB -1.655 27.463 29.700 -0.969 0.000 0.750 357 E HN 0.414 nan 8.360 nan 0.000 0.448 358 P HA -0.100 nan 4.420 nan 0.000 0.216 358 P C 1.741 179.042 177.300 0.001 0.000 1.150 358 P CA 0.881 64.005 63.100 0.040 0.000 0.837 358 P CB 0.067 31.831 31.700 0.107 0.000 0.786 359 V N 0.009 119.914 119.914 -0.015 0.000 2.307 359 V HA -0.232 3.890 4.120 0.003 0.000 0.245 359 V C 2.657 178.723 176.094 -0.047 0.000 1.045 359 V CA 1.818 64.111 62.300 -0.013 0.000 1.024 359 V CB -0.964 30.859 31.823 -0.000 0.000 0.651 359 V HN 0.074 nan 8.190 nan 0.000 0.449 360 R N 0.173 120.627 120.500 -0.076 0.000 2.105 360 R HA -0.174 4.168 4.340 0.003 0.000 0.239 360 R C 2.461 178.699 176.300 -0.103 0.000 1.135 360 R CA 1.718 57.760 56.100 -0.097 0.000 0.967 360 R CB -0.135 30.082 30.300 -0.138 0.000 0.861 360 R HN 0.468 nan 8.270 nan 0.000 0.442 361 R N -0.211 120.231 120.500 -0.097 0.000 2.119 361 R HA -0.055 4.287 4.340 0.003 0.000 0.222 361 R C 2.217 178.472 176.300 -0.075 0.000 1.088 361 R CA 0.870 56.928 56.100 -0.069 0.000 0.984 361 R CB -0.332 29.951 30.300 -0.029 0.000 0.884 361 R HN 0.216 nan 8.270 nan 0.000 0.447 362 I N 1.033 121.553 120.570 -0.084 0.000 2.439 362 I HA -0.154 4.017 4.170 0.003 0.000 0.251 362 I C 1.817 177.810 176.117 -0.206 0.000 1.139 362 I CA 0.933 62.142 61.300 -0.151 0.000 1.438 362 I CB -0.160 37.759 38.000 -0.135 0.000 1.085 362 I HN 0.051 nan 8.210 nan 0.000 0.427 363 L N 1.093 122.221 121.223 -0.157 0.000 2.017 363 L HA -0.218 4.124 4.340 0.003 0.000 0.208 363 L C 2.506 179.278 176.870 -0.163 0.000 1.073 363 L CA 2.253 56.992 54.840 -0.169 0.000 0.745 363 L CB -1.147 40.839 42.059 -0.121 0.000 0.894 363 L HN 0.328 nan 8.230 nan 0.000 0.432 364 K N -1.009 119.313 120.400 -0.130 0.000 2.113 364 K HA -0.255 4.066 4.320 0.003 0.000 0.208 364 K C 2.111 178.640 176.600 -0.119 0.000 1.047 364 K CA 2.015 58.236 56.287 -0.110 0.000 0.928 364 K CB -0.161 32.290 32.500 -0.082 0.000 0.716 364 K HN 0.558 nan 8.250 nan 0.000 0.446 365 Q N 0.192 119.907 119.800 -0.142 0.000 2.079 365 Q HA -0.087 4.255 4.340 0.003 0.000 0.200 365 Q C 2.190 178.063 176.000 -0.212 0.000 0.974 365 Q CA 1.355 57.064 55.803 -0.157 0.000 0.840 365 Q CB -0.010 28.627 28.738 -0.169 0.000 0.898 365 Q HN 0.360 nan 8.270 nan 0.000 0.430 366 L N 0.368 121.413 121.223 -0.297 0.000 2.191 366 L HA -0.109 4.233 4.340 0.003 0.000 0.212 366 L C 2.043 178.753 176.870 -0.267 0.000 1.103 366 L CA 0.664 55.268 54.840 -0.394 0.000 0.769 366 L CB -0.242 41.491 42.059 -0.543 0.000 0.908 366 L HN 0.203 nan 8.230 nan 0.000 0.438 367 V N -4.104 115.701 119.914 -0.182 0.000 3.542 367 V HA 0.433 4.555 4.120 0.003 0.000 0.296 367 V C 1.151 177.194 176.094 -0.085 0.000 1.364 367 V CA -0.130 62.100 62.300 -0.116 0.000 1.118 367 V CB -0.715 31.056 31.823 -0.087 0.000 0.972 367 V HN 0.147 nan 8.190 nan 0.000 0.430 368 A N 0.000 122.763 122.820 -0.095 0.000 2.254 368 A HA 0.000 4.322 4.320 0.003 0.000 0.244 368 A CA 0.000 51.997 52.037 -0.066 0.000 0.836 368 A CB 0.000 18.959 19.000 -0.068 0.000 0.831 368 A HN 0.000 nan 8.150 nan 0.000 0.486