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 2q76_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLEQSGAE LMKPGASVKI ScKATGYTFT TYWIEWIKQR PGHSLEWIGE DATA SEQUENCE ILPGSDSTYY NEKVKGKVTF TADASSNTAY MQLSSLTSED SAVYYcARGD DATA SEQUENCE GFYVYWGQGT TLTVSSASTT PPSVYPLAPG XXXXXXSMVT LGcLVKGYFP DATA SEQUENCE EPVTVTWNSG SLSSGVHTFP AVLQSDLYTL SSSVTVPSSP WPSETVTcNV DATA SEQUENCE AHPASSTKVD KKIVPR 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.544 176.600 -0.093 0.000 1.382 1 E CA 0.000 56.387 56.400 -0.022 0.000 0.976 1 E CB 0.000 29.696 29.700 -0.007 0.000 0.812 2 V N 2.477 122.252 119.914 -0.231 0.000 2.583 2 V HA 0.524 4.644 4.120 0.000 0.000 0.287 2 V C -0.066 175.831 176.094 -0.329 0.000 1.051 2 V CA 0.395 62.446 62.300 -0.415 0.000 1.010 2 V CB 1.353 32.502 31.823 -1.123 0.000 0.988 2 V HN 0.243 nan 8.190 nan 0.000 0.478 3 Q N 3.344 123.042 119.800 -0.170 0.000 2.327 3 Q HA 0.487 4.827 4.340 0.000 0.000 0.265 3 Q C -2.244 173.741 176.000 -0.025 0.000 0.993 3 Q CA -0.805 54.963 55.803 -0.058 0.000 0.885 3 Q CB 2.005 30.731 28.738 -0.020 0.000 1.379 3 Q HN 0.552 nan 8.270 nan 0.000 0.408 4 L N 2.896 124.134 121.223 0.025 0.000 2.295 4 L HA 0.484 4.824 4.340 0.000 0.000 0.285 4 L C -0.510 176.375 176.870 0.024 0.000 1.035 4 L CA -0.152 54.698 54.840 0.016 0.000 0.806 4 L CB 1.574 43.650 42.059 0.028 0.000 1.214 4 L HN 0.598 nan 8.230 nan 0.000 0.426 5 E N 2.507 122.702 120.200 -0.009 0.000 2.176 5 E HA 0.462 4.812 4.350 0.000 0.000 0.267 5 E C -1.180 175.430 176.600 0.015 0.000 0.893 5 E CA -0.450 55.954 56.400 0.007 0.000 0.761 5 E CB 1.062 30.751 29.700 -0.018 0.000 1.133 5 E HN 0.528 nan 8.360 nan 0.000 0.409 6 Q N 1.704 121.538 119.800 0.057 0.000 2.204 6 Q HA 0.474 4.814 4.340 0.000 0.000 0.254 6 Q C -0.259 175.785 176.000 0.073 0.000 0.981 6 Q CA -1.069 54.787 55.803 0.088 0.000 0.897 6 Q CB 1.657 30.479 28.738 0.141 0.000 1.273 6 Q HN 0.749 nan 8.270 nan 0.000 0.464 7 S N -0.313 115.441 115.700 0.090 0.000 2.608 7 S HA 0.442 4.912 4.470 0.000 0.000 0.261 7 S C 0.484 175.119 174.600 0.058 0.000 1.314 7 S CA -0.579 57.662 58.200 0.070 0.000 0.992 7 S CB 0.560 63.812 63.200 0.087 0.000 0.935 7 S HN 0.711 nan 8.310 nan 0.000 0.564 8 G N -0.396 108.425 108.800 0.036 0.000 2.588 8 G HA2 0.529 4.489 3.960 0.000 0.000 0.278 8 G HA3 0.529 4.489 3.960 0.000 0.000 0.278 8 G C 0.152 175.061 174.900 0.015 0.000 1.307 8 G CA -0.620 44.492 45.100 0.019 0.000 1.016 8 G HN 1.189 nan 8.290 nan 0.000 0.503 9 A N -0.530 122.288 122.820 -0.005 0.000 2.531 9 A HA 0.455 4.775 4.320 0.000 0.000 0.236 9 A C 0.266 177.843 177.584 -0.011 0.000 1.062 9 A CA 0.428 52.459 52.037 -0.011 0.000 0.760 9 A CB 0.147 19.122 19.000 -0.041 0.000 0.995 9 A HN 0.509 nan 8.150 nan 0.000 0.501 10 E N 0.299 120.499 120.200 0.001 0.000 2.293 10 E HA 0.481 4.831 4.350 0.000 0.000 0.270 10 E C -1.681 174.925 176.600 0.011 0.000 0.879 10 E CA -0.740 55.662 56.400 0.003 0.000 0.756 10 E CB 2.101 31.807 29.700 0.009 0.000 1.208 10 E HN 0.494 nan 8.360 nan 0.000 0.428 11 L N 3.349 124.582 121.223 0.018 0.000 2.343 11 L HA 0.532 4.872 4.340 0.000 0.000 0.278 11 L C -1.392 175.520 176.870 0.069 0.000 0.996 11 L CA -0.206 54.666 54.840 0.053 0.000 0.831 11 L CB 1.032 43.129 42.059 0.062 0.000 1.232 11 L HN 0.408 nan 8.230 nan 0.000 0.413 12 M N 3.655 123.301 119.600 0.077 0.000 2.550 12 M HA 0.474 4.954 4.480 0.000 0.000 0.292 12 M C -0.561 175.782 176.300 0.072 0.000 1.221 12 M CA -0.610 54.724 55.300 0.057 0.000 0.873 12 M CB 2.488 35.102 32.600 0.024 0.000 1.727 12 M HN 0.504 nan 8.290 nan 0.000 0.459 13 K N 2.425 122.858 120.400 0.054 0.000 2.154 13 K HA 0.424 4.744 4.320 0.000 0.000 0.264 13 K C -2.238 174.380 176.600 0.030 0.000 1.008 13 K CA -1.384 54.931 56.287 0.047 0.000 0.937 13 K CB 0.115 32.634 32.500 0.031 0.000 1.002 13 K HN 0.335 nan 8.250 nan 0.000 0.469 14 P HA -0.084 nan 4.420 nan 0.000 0.268 14 P C 0.532 177.834 177.300 0.003 0.000 1.205 14 P CA 0.615 63.725 63.100 0.016 0.000 0.771 14 P CB 0.762 32.471 31.700 0.015 0.000 0.858 15 G N 1.017 109.815 108.800 -0.004 0.000 2.268 15 G HA2 -0.204 3.756 3.960 0.000 0.000 0.240 15 G HA3 -0.204 3.756 3.960 0.000 0.000 0.240 15 G C 0.463 175.352 174.900 -0.020 0.000 1.010 15 G CA 0.274 45.366 45.100 -0.014 0.000 0.618 15 G HN 0.882 nan 8.290 nan 0.000 0.516 16 A N -0.342 122.469 122.820 -0.015 0.000 2.275 16 A HA 0.887 5.207 4.320 0.000 0.000 0.282 16 A C 0.732 178.295 177.584 -0.035 0.000 1.275 16 A CA 1.062 53.086 52.037 -0.021 0.000 0.842 16 A CB 0.936 19.930 19.000 -0.010 0.000 1.280 16 A HN 1.695 nan 8.150 nan 0.000 0.508 17 S N -2.579 113.096 115.700 -0.043 0.000 2.632 17 S HA 0.679 5.149 4.470 0.000 0.000 0.289 17 S C -1.451 173.111 174.600 -0.064 0.000 1.115 17 S CA -0.220 57.941 58.200 -0.064 0.000 0.889 17 S CB 1.551 64.707 63.200 -0.074 0.000 1.116 17 S HN 1.782 nan 8.310 nan 0.000 0.486 18 V N 2.316 122.176 119.914 -0.089 0.000 2.932 18 V HA 0.687 4.807 4.120 0.000 0.000 0.307 18 V C -1.547 174.482 176.094 -0.108 0.000 1.147 18 V CA -0.689 61.561 62.300 -0.084 0.000 0.951 18 V CB 2.147 33.920 31.823 -0.084 0.000 1.031 18 V HN 0.980 nan 8.190 nan 0.000 0.426 19 K N 6.006 126.365 120.400 -0.069 0.000 2.394 19 K HA 0.663 4.983 4.320 0.000 0.000 0.260 19 K C -1.220 175.392 176.600 0.020 0.000 0.967 19 K CA -0.514 55.746 56.287 -0.046 0.000 0.855 19 K CB 1.305 33.785 32.500 -0.034 0.000 1.101 19 K HN 0.694 nan 8.250 nan 0.000 0.433 20 I N 3.704 124.256 120.570 -0.029 0.000 2.359 20 I HA 0.188 4.358 4.170 0.000 0.000 0.294 20 I C 0.253 176.481 176.117 0.185 0.000 0.987 20 I CA -0.587 60.742 61.300 0.047 0.000 1.225 20 I CB 1.760 39.748 38.000 -0.021 0.000 1.366 20 I HN 0.661 nan 8.210 nan 0.000 0.466 21 S N 4.797 120.631 115.700 0.222 0.000 2.654 21 S HA 0.589 5.059 4.470 0.000 0.000 0.283 21 S C -0.573 174.121 174.600 0.157 0.000 1.180 21 S CA -0.706 57.544 58.200 0.083 0.000 1.021 21 S CB 1.958 65.139 63.200 -0.033 0.000 1.018 21 S HN 0.775 nan 8.310 nan 0.000 0.532 22 c N 2.441 121.047 118.600 0.010 0.000 2.919 22 c HA 0.572 5.142 4.570 0.000 0.000 0.337 22 c C -0.583 173.427 174.090 -0.134 0.000 1.039 22 c CA -0.592 55.723 56.329 -0.024 0.000 1.373 22 c CB -0.452 41.984 42.510 -0.125 0.000 1.843 22 c HN 1.084 nan 8.230 nan 0.000 0.493 23 K N 3.961 124.269 120.400 -0.155 0.000 2.201 23 K HA 0.749 5.069 4.320 0.000 0.000 0.278 23 K C -0.109 176.360 176.600 -0.218 0.000 1.027 23 K CA -0.020 56.118 56.287 -0.248 0.000 0.909 23 K CB 1.185 33.563 32.500 -0.203 0.000 1.062 23 K HN 0.828 nan 8.250 nan 0.000 0.465 24 A N 3.078 125.690 122.820 -0.347 0.000 2.330 24 A HA 0.595 4.915 4.320 0.000 0.000 0.327 24 A C -0.933 176.441 177.584 -0.349 0.000 1.155 24 A CA -0.540 51.352 52.037 -0.242 0.000 0.803 24 A CB 1.501 20.450 19.000 -0.085 0.000 1.208 24 A HN 0.698 nan 8.150 nan 0.000 0.477 25 T N 0.270 114.683 114.554 -0.234 0.000 2.912 25 T HA 0.660 5.010 4.350 0.000 0.000 0.299 25 T C 0.748 175.354 174.700 -0.157 0.000 1.052 25 T CA 0.379 62.346 62.100 -0.222 0.000 0.996 25 T CB 1.721 70.499 68.868 -0.149 0.000 1.070 25 T HN 2.137 nan 8.240 nan 0.000 0.465 26 G N 1.218 109.935 108.800 -0.139 0.000 2.211 26 G HA2 -0.125 3.835 3.960 0.000 0.000 0.201 26 G HA3 -0.125 3.835 3.960 0.000 0.000 0.201 26 G C -0.290 174.647 174.900 0.061 0.000 0.997 26 G CA 0.397 45.471 45.100 -0.043 0.000 0.652 26 G HN 1.187 nan 8.290 nan 0.000 0.500 27 Y N -1.568 118.691 120.300 -0.068 0.000 2.705 27 Y HA 0.723 5.273 4.550 0.000 0.000 0.332 27 Y C -0.033 175.917 175.900 0.083 0.000 1.221 27 Y CA -0.838 57.259 58.100 -0.005 0.000 1.059 27 Y CB 0.344 38.751 38.460 -0.089 0.000 1.298 27 Y HN 0.087 nan 8.280 nan 0.000 0.459 28 T N 3.681 118.383 114.554 0.248 0.000 2.775 28 T HA 0.056 4.406 4.350 0.000 0.000 0.281 28 T C 0.790 175.611 174.700 0.201 0.000 0.908 28 T CA 0.202 62.398 62.100 0.160 0.000 1.123 28 T CB -0.643 68.333 68.868 0.181 0.000 0.879 28 T HN 0.697 nan 8.240 nan 0.000 0.547 29 F N 3.450 123.261 119.950 -0.231 0.000 2.063 29 F HA -0.295 4.232 4.527 0.000 0.000 0.298 29 F C 2.627 178.451 175.800 0.039 0.000 1.105 29 F CA 1.793 59.667 58.000 -0.211 0.000 1.215 29 F CB -0.130 38.739 39.000 -0.218 0.000 0.972 29 F HN 0.592 nan 8.300 nan 0.000 0.483 30 T N -3.842 110.671 114.554 -0.067 0.000 3.163 30 T HA -0.051 4.299 4.350 0.000 0.000 0.260 30 T C 1.317 175.923 174.700 -0.156 0.000 1.156 30 T CA 1.193 63.168 62.100 -0.208 0.000 1.072 30 T CB -0.427 68.373 68.868 -0.113 0.000 0.937 30 T HN 0.217 nan 8.240 nan 0.000 0.528 31 T N 0.460 115.012 114.554 -0.003 0.000 3.065 31 T HA 0.250 4.600 4.350 0.000 0.000 0.252 31 T C -0.564 173.990 174.700 -0.243 0.000 1.099 31 T CA 0.234 62.278 62.100 -0.093 0.000 1.063 31 T CB -0.111 68.740 68.868 -0.028 0.000 0.948 31 T HN 0.486 nan 8.240 nan 0.000 0.506 32 Y N -1.087 119.201 120.300 -0.020 0.000 2.499 32 Y HA 0.496 5.046 4.550 -0.000 0.000 0.347 32 Y C -0.694 175.153 175.900 -0.089 0.000 0.987 32 Y CA -2.393 55.700 58.100 -0.012 0.000 1.044 32 Y CB 0.919 39.354 38.460 -0.042 0.000 1.245 32 Y HN 0.085 nan 8.280 nan 0.000 0.461 33 W N 3.204 124.532 121.300 0.046 0.000 2.150 33 W HA 0.405 5.065 4.660 0.000 0.000 0.341 33 W C -0.538 175.942 176.519 -0.064 0.000 1.276 33 W CA -0.159 57.169 57.345 -0.029 0.000 1.238 33 W CB 0.385 29.840 29.460 -0.009 0.000 1.128 33 W HN 0.101 nan 8.180 nan 0.000 0.581 34 I N 3.273 123.886 120.570 0.072 0.000 2.354 34 I HA 0.171 4.341 4.170 0.000 0.000 0.292 34 I C 0.047 175.986 176.117 -0.296 0.000 0.989 34 I CA -1.156 60.051 61.300 -0.155 0.000 1.188 34 I CB 0.982 38.855 38.000 -0.211 0.000 1.342 34 I HN 0.365 nan 8.210 nan 0.000 0.457 35 E N 5.177 125.116 120.200 -0.435 0.000 2.242 35 E HA 0.332 4.682 4.350 0.000 0.000 0.275 35 E C -1.413 174.743 176.600 -0.740 0.000 1.002 35 E CA -0.386 55.744 56.400 -0.450 0.000 0.841 35 E CB 1.786 31.248 29.700 -0.397 0.000 1.109 35 E HN 0.372 nan 8.360 nan 0.000 0.394 36 W N 1.982 123.014 121.300 -0.447 0.000 2.600 36 W HA 0.500 5.160 4.660 0.000 0.000 0.325 36 W C -0.225 176.203 176.519 -0.151 0.000 1.034 36 W CA -0.417 56.777 57.345 -0.252 0.000 1.226 36 W CB 1.070 30.389 29.460 -0.236 0.000 1.379 36 W HN 0.248 nan 8.180 nan 0.000 0.466 37 I N 3.145 123.890 120.570 0.292 0.000 2.545 37 I HA 0.350 4.520 4.170 0.000 0.000 0.292 37 I C -0.289 176.053 176.117 0.375 0.000 1.040 37 I CA -1.241 60.250 61.300 0.318 0.000 1.068 37 I CB 1.986 40.188 38.000 0.337 0.000 1.251 37 I HN 0.229 nan 8.210 nan 0.000 0.424 38 K N 5.650 126.201 120.400 0.252 0.000 2.221 38 K HA 0.534 4.855 4.320 0.000 0.000 0.258 38 K C -1.177 175.439 176.600 0.026 0.000 0.944 38 K CA -0.544 55.728 56.287 -0.026 0.000 0.823 38 K CB 1.703 34.193 32.500 -0.017 0.000 1.113 38 K HN 0.673 nan 8.250 nan 0.000 0.431 39 Q N 4.426 124.167 119.800 -0.097 0.000 2.309 39 Q HA 0.237 4.577 4.340 0.000 0.000 0.254 39 Q C -1.349 174.614 176.000 -0.062 0.000 0.938 39 Q CA -0.699 55.123 55.803 0.031 0.000 0.789 39 Q CB 1.305 30.171 28.738 0.213 0.000 1.313 39 Q HN 0.585 nan 8.270 nan 0.000 0.438 40 R N 4.151 124.611 120.500 -0.066 0.000 2.390 40 R HA 0.316 4.656 4.340 0.000 0.000 0.291 40 R C -2.175 174.136 176.300 0.019 0.000 1.070 40 R CA -1.615 54.401 56.100 -0.140 0.000 1.014 40 R CB 0.504 30.558 30.300 -0.410 0.000 1.007 40 R HN 0.488 nan 8.270 nan 0.000 0.466 41 P HA -0.173 nan 4.420 nan 0.000 0.261 41 P C 0.596 178.064 177.300 0.280 0.000 1.173 41 P CA 1.046 64.224 63.100 0.130 0.000 0.760 41 P CB 0.497 32.253 31.700 0.093 0.000 0.783 42 G N 1.774 110.692 108.800 0.197 0.000 2.220 42 G HA2 -0.239 3.722 3.960 0.000 0.000 0.269 42 G HA3 -0.239 3.722 3.960 0.000 0.000 0.269 42 G C 0.154 175.105 174.900 0.084 0.000 0.977 42 G CA 0.511 45.694 45.100 0.137 0.000 0.634 42 G HN 0.701 nan 8.290 nan 0.000 0.539 43 H N -0.106 118.992 119.070 0.047 0.000 2.669 43 H HA 0.788 5.344 4.556 0.000 0.000 0.318 43 H C 0.817 176.183 175.328 0.063 0.000 1.429 43 H CA 0.080 56.159 56.048 0.052 0.000 1.460 43 H CB 0.922 30.716 29.762 0.053 0.000 1.784 43 H HN 0.221 nan 8.280 nan 0.000 0.750 44 S N -0.565 115.259 115.700 0.207 0.000 2.661 44 S HA 0.389 4.859 4.470 0.000 0.000 0.265 44 S C -0.453 174.257 174.600 0.184 0.000 1.225 44 S CA -0.686 57.608 58.200 0.158 0.000 0.986 44 S CB 0.118 63.398 63.200 0.133 0.000 1.008 44 S HN 0.355 nan 8.310 nan 0.000 0.565 45 L N 1.745 123.083 121.223 0.193 0.000 2.307 45 L HA 0.508 4.848 4.340 0.000 0.000 0.282 45 L C -0.166 176.856 176.870 0.253 0.000 1.051 45 L CA -0.210 54.776 54.840 0.244 0.000 0.804 45 L CB 1.266 43.504 42.059 0.298 0.000 1.197 45 L HN 0.653 nan 8.230 nan 0.000 0.431 46 E N 1.994 122.350 120.200 0.259 0.000 2.165 46 E HA 0.131 4.481 4.350 0.000 0.000 0.266 46 E C -1.511 175.301 176.600 0.354 0.000 0.889 46 E CA -0.662 55.904 56.400 0.276 0.000 0.756 46 E CB 1.650 31.476 29.700 0.210 0.000 1.131 46 E HN 0.413 nan 8.360 nan 0.000 0.411 47 W N 5.484 126.900 121.300 0.194 0.000 2.419 47 W HA 0.197 4.857 4.660 -0.000 0.000 0.312 47 W C 0.184 176.857 176.519 0.258 0.000 1.323 47 W CA -0.152 57.312 57.345 0.197 0.000 1.293 47 W CB 0.269 29.828 29.460 0.165 0.000 1.324 47 W HN 0.659 nan 8.180 nan 0.000 0.512 48 I N 4.954 125.491 120.570 -0.054 0.000 2.333 48 I HA 0.182 4.352 4.170 0.000 0.000 0.246 48 I C 1.570 177.582 176.117 -0.175 0.000 1.106 48 I CA 1.208 62.536 61.300 0.045 0.000 1.411 48 I CB -0.630 37.534 38.000 0.274 0.000 1.082 48 I HN 0.587 nan 8.210 nan 0.000 0.420 49 G N 0.692 108.982 108.800 -0.849 0.000 2.351 49 G HA2 0.268 4.228 3.960 0.000 0.000 0.279 49 G HA3 0.268 4.228 3.960 0.000 0.000 0.279 49 G C -1.731 172.711 174.900 -0.764 0.000 1.297 49 G CA -0.477 44.042 45.100 -0.969 0.000 0.886 49 G HN 0.300 nan 8.290 nan 0.000 0.493 50 E N -1.556 118.523 120.200 -0.202 0.000 2.445 50 E HA 0.773 5.123 4.350 0.000 0.000 0.279 50 E C -1.450 175.275 176.600 0.209 0.000 1.018 50 E CA -1.091 55.278 56.400 -0.053 0.000 0.816 50 E CB 2.796 32.663 29.700 0.278 0.000 1.356 50 E HN 1.085 nan 8.360 nan 0.000 0.462 51 I N 1.100 121.836 120.570 0.276 0.000 2.752 51 I HA 0.347 4.517 4.170 0.000 0.000 0.295 51 I C -2.031 174.024 176.117 -0.104 0.000 1.219 51 I CA -1.325 60.100 61.300 0.210 0.000 1.030 51 I CB 2.057 40.148 38.000 0.152 0.000 1.259 51 I HN 0.617 nan 8.210 nan 0.000 0.423 52 L N 9.616 130.447 121.223 -0.653 0.000 2.264 52 L HA 0.636 4.976 4.340 0.000 0.000 0.287 52 L C -2.441 174.101 176.870 -0.546 0.000 1.039 52 L CA -2.006 52.229 54.840 -1.009 0.000 0.829 52 L CB 0.675 41.731 42.059 -1.673 0.000 1.211 52 L HN 0.339 nan 8.230 nan 0.000 0.427 53 P HA 0.260 nan 4.420 nan 0.000 0.265 53 P C 0.595 177.705 177.300 -0.316 0.000 1.187 53 P CA 1.064 63.881 63.100 -0.472 0.000 0.766 53 P CB 0.817 31.810 31.700 -1.178 0.000 0.820 54 G N 2.365 111.080 108.800 -0.141 0.000 5.005 54 G HA2 -0.332 3.628 3.960 0.000 0.000 0.251 54 G HA3 -0.332 3.628 3.960 0.000 0.000 0.251 54 G C 1.470 176.325 174.900 -0.076 0.000 1.536 54 G CA 0.500 45.551 45.100 -0.080 0.000 1.060 54 G HN 0.579 nan 8.290 nan 0.000 0.683 55 S N 1.030 116.653 115.700 -0.127 0.000 2.453 55 S HA 0.151 4.621 4.470 0.000 0.000 0.231 55 S C 1.015 175.566 174.600 -0.082 0.000 1.005 55 S CA 1.415 59.556 58.200 -0.099 0.000 0.949 55 S CB -0.127 62.993 63.200 -0.133 0.000 0.774 55 S HN 1.119 nan 8.310 nan 0.000 0.510 56 D N 1.193 121.524 120.400 -0.115 0.000 2.837 56 D HA -0.138 4.502 4.640 0.000 0.000 0.230 56 D C -0.076 176.211 176.300 -0.022 0.000 1.152 56 D CA 1.096 55.065 54.000 -0.052 0.000 0.736 56 D CB -1.830 38.985 40.800 0.025 0.000 1.084 56 D HN 0.541 nan 8.370 nan 0.000 0.429 57 S N -0.258 115.381 115.700 -0.103 0.000 2.562 57 S HA 0.447 4.917 4.470 0.000 0.000 0.281 57 S C 0.442 175.141 174.600 0.164 0.000 1.333 57 S CA 0.678 58.895 58.200 0.028 0.000 1.052 57 S CB 0.931 64.145 63.200 0.024 0.000 0.884 57 S HN 0.390 nan 8.310 nan 0.000 0.506 58 T N 1.906 116.627 114.554 0.278 0.000 2.841 58 T HA 0.600 4.950 4.350 0.000 0.000 0.296 58 T C -1.406 173.434 174.700 0.233 0.000 1.166 58 T CA -0.726 61.541 62.100 0.278 0.000 1.007 58 T CB 1.329 70.204 68.868 0.012 0.000 1.253 58 T HN 0.686 nan 8.240 nan 0.000 0.511 59 Y N 0.492 120.771 120.300 -0.035 0.000 2.441 59 Y HA 0.613 5.163 4.550 0.000 0.000 0.334 59 Y C -2.216 173.579 175.900 -0.176 0.000 1.061 59 Y CA -1.161 56.938 58.100 -0.003 0.000 1.032 59 Y CB 1.610 40.159 38.460 0.150 0.000 1.266 59 Y HN 0.800 nan 8.280 nan 0.000 0.441 60 Y N 3.769 123.954 120.300 -0.192 0.000 2.429 60 Y HA 0.354 4.904 4.550 0.000 0.000 0.342 60 Y C -0.024 175.825 175.900 -0.084 0.000 1.004 60 Y CA -1.040 56.997 58.100 -0.104 0.000 1.075 60 Y CB 1.691 40.021 38.460 -0.217 0.000 1.214 60 Y HN 0.649 nan 8.280 nan 0.000 0.455 61 N N 2.311 121.159 118.700 0.246 0.000 2.818 61 N HA 0.148 4.888 4.740 0.000 0.000 0.301 61 N C -1.444 174.183 175.510 0.196 0.000 1.821 61 N CA -0.155 53.076 53.050 0.302 0.000 0.930 61 N CB 0.184 38.975 38.487 0.508 0.000 1.263 61 N HN 0.530 nan 8.380 nan 0.000 0.487 62 E N 0.226 120.495 120.200 0.114 0.000 2.238 62 E HA 0.171 4.521 4.350 0.000 0.000 0.267 62 E C 0.313 176.929 176.600 0.027 0.000 0.887 62 E CA -0.464 55.968 56.400 0.054 0.000 0.769 62 E CB 2.366 32.051 29.700 -0.026 0.000 1.187 62 E HN 0.225 nan 8.360 nan 0.000 0.416 63 K N 1.073 121.491 120.400 0.030 0.000 2.031 63 K HA 0.029 4.349 4.320 0.000 0.000 0.205 63 K C 0.435 177.027 176.600 -0.014 0.000 1.049 63 K CA 0.724 57.023 56.287 0.019 0.000 0.939 63 K CB 0.354 32.872 32.500 0.029 0.000 0.717 63 K HN 0.178 nan 8.250 nan 0.000 0.438 64 V N 4.385 124.280 119.914 -0.032 0.000 2.372 64 V HA 0.059 4.179 4.120 0.000 0.000 0.261 64 V C -0.399 175.631 176.094 -0.108 0.000 1.055 64 V CA -0.471 61.794 62.300 -0.059 0.000 0.930 64 V CB 0.888 32.676 31.823 -0.057 0.000 1.031 64 V HN 0.163 nan 8.190 nan 0.000 0.479 65 K N 3.942 124.275 120.400 -0.111 0.000 2.412 65 K HA 0.332 4.652 4.320 0.000 0.000 0.284 65 K C 1.273 177.748 176.600 -0.208 0.000 1.046 65 K CA 0.697 56.885 56.287 -0.165 0.000 0.999 65 K CB 0.256 32.684 32.500 -0.120 0.000 0.941 65 K HN 1.056 nan 8.250 nan 0.000 0.474 66 G N 2.605 111.207 108.800 -0.329 0.000 2.194 66 G HA2 -0.352 3.608 3.960 0.000 0.000 0.236 66 G HA3 -0.352 3.608 3.960 0.000 0.000 0.236 66 G C 1.029 175.750 174.900 -0.298 0.000 0.987 66 G CA 0.519 45.422 45.100 -0.329 0.000 0.635 66 G HN 0.592 nan 8.290 nan 0.000 0.520 67 K N 0.087 120.329 120.400 -0.263 0.000 2.097 67 K HA 0.252 4.572 4.320 0.000 0.000 0.205 67 K C 0.630 177.074 176.600 -0.260 0.000 1.050 67 K CA 1.510 57.673 56.287 -0.207 0.000 0.938 67 K CB -0.003 32.410 32.500 -0.145 0.000 0.718 67 K HN 0.301 nan 8.250 nan 0.000 0.442 68 V N 1.308 120.996 119.914 -0.378 0.000 2.495 68 V HA 0.256 4.376 4.120 0.000 0.000 0.298 68 V C -0.691 174.986 176.094 -0.695 0.000 1.031 68 V CA -0.749 61.284 62.300 -0.447 0.000 0.871 68 V CB 1.770 33.373 31.823 -0.368 0.000 0.988 68 V HN 0.081 nan 8.190 nan 0.000 0.432 69 T N 5.367 119.626 114.554 -0.491 0.000 2.879 69 T HA 0.653 5.003 4.350 0.000 0.000 0.290 69 T C -0.913 173.714 174.700 -0.122 0.000 0.993 69 T CA -0.216 61.675 62.100 -0.350 0.000 0.975 69 T CB 0.804 69.545 68.868 -0.212 0.000 0.981 69 T HN 0.254 nan 8.240 nan 0.000 0.439 70 F N 2.467 122.569 119.950 0.253 0.000 2.422 70 F HA 0.731 5.258 4.527 0.000 0.000 0.333 70 F C 1.171 177.066 175.800 0.158 0.000 1.095 70 F CA -0.903 57.177 58.000 0.134 0.000 1.038 70 F CB 1.500 40.586 39.000 0.145 0.000 1.156 70 F HN 0.568 nan 8.300 nan 0.000 0.483 71 T N -0.824 113.965 114.554 0.392 0.000 2.812 71 T HA 0.953 5.303 4.350 0.000 0.000 0.294 71 T C -1.157 173.780 174.700 0.394 0.000 1.159 71 T CA -0.992 61.289 62.100 0.302 0.000 1.008 71 T CB 1.928 70.914 68.868 0.198 0.000 1.289 71 T HN 0.985 nan 8.240 nan 0.000 0.514 72 A N 0.467 123.491 122.820 0.340 0.000 2.574 72 A HA 0.687 5.007 4.320 0.000 0.000 0.297 72 A C -1.896 175.899 177.584 0.352 0.000 1.062 72 A CA -0.691 51.580 52.037 0.390 0.000 0.686 72 A CB 1.900 21.048 19.000 0.247 0.000 1.285 72 A HN 0.850 nan 8.150 nan 0.000 0.403 73 D N 1.825 122.470 120.400 0.409 0.000 2.464 73 D HA 0.564 5.204 4.640 0.000 0.000 0.243 73 D C 1.025 177.487 176.300 0.270 0.000 1.104 73 D CA 0.270 54.442 54.000 0.287 0.000 0.883 73 D CB 1.437 42.417 40.800 0.300 0.000 1.050 73 D HN 0.584 nan 8.370 nan 0.000 0.524 74 A N 2.780 125.755 122.820 0.259 0.000 1.908 74 A HA -0.185 4.135 4.320 0.000 0.000 0.218 74 A C 2.042 179.714 177.584 0.146 0.000 1.181 74 A CA 2.063 54.276 52.037 0.294 0.000 0.627 74 A CB -0.596 18.507 19.000 0.172 0.000 0.818 74 A HN 0.606 nan 8.150 nan 0.000 0.445 75 S N -0.051 115.697 115.700 0.080 0.000 2.500 75 S HA -0.081 4.389 4.470 0.000 0.000 0.239 75 S C 1.533 176.120 174.600 -0.023 0.000 0.989 75 S CA 1.473 59.688 58.200 0.025 0.000 0.951 75 S CB -0.507 62.708 63.200 0.026 0.000 0.759 75 S HN 0.998 nan 8.310 nan 0.000 0.523 76 S N 0.472 116.147 115.700 -0.043 0.000 2.603 76 S HA 0.290 4.760 4.470 0.000 0.000 0.232 76 S C 0.257 174.680 174.600 -0.295 0.000 1.016 76 S CA -0.223 57.912 58.200 -0.108 0.000 0.976 76 S CB -0.914 62.267 63.200 -0.031 0.000 0.921 76 S HN 0.589 nan 8.310 nan 0.000 0.516 77 N N 0.948 119.369 118.700 -0.465 0.000 2.721 77 N HA -0.123 4.617 4.740 0.000 0.000 0.249 77 N C -1.147 173.479 175.510 -1.474 0.000 1.072 77 N CA 0.904 53.178 53.050 -1.292 0.000 0.710 77 N CB -1.335 36.644 38.487 -0.846 0.000 0.993 77 N HN 0.449 nan 8.380 nan 0.000 0.547 78 T N 0.001 114.083 114.554 -0.786 0.000 2.848 78 T HA 0.706 5.056 4.350 0.000 0.000 0.285 78 T C -0.148 174.509 174.700 -0.071 0.000 0.995 78 T CA -0.401 61.429 62.100 -0.450 0.000 0.970 78 T CB 2.033 70.658 68.868 -0.405 0.000 0.976 78 T HN 0.298 nan 8.240 nan 0.000 0.441 79 A N 2.663 125.502 122.820 0.032 0.000 2.337 79 A HA 0.908 5.228 4.320 0.000 0.000 0.331 79 A C -1.642 175.986 177.584 0.073 0.000 1.137 79 A CA -0.668 51.525 52.037 0.260 0.000 0.807 79 A CB 0.839 20.079 19.000 0.399 0.000 1.250 79 A HN 0.792 nan 8.150 nan 0.000 0.468 80 Y N -0.391 120.148 120.300 0.398 0.000 2.545 80 Y HA 0.672 5.222 4.550 0.000 0.000 0.348 80 Y C -0.088 175.793 175.900 -0.031 0.000 1.002 80 Y CA -0.736 57.491 58.100 0.212 0.000 1.039 80 Y CB 2.349 40.868 38.460 0.099 0.000 1.271 80 Y HN 0.703 nan 8.280 nan 0.000 0.467 81 M N 2.842 122.260 119.600 -0.302 0.000 2.197 81 M HA 0.409 4.889 4.480 0.000 0.000 0.301 81 M C -1.708 174.415 176.300 -0.294 0.000 0.987 81 M CA -0.552 54.455 55.300 -0.489 0.000 0.921 81 M CB 1.688 33.437 32.600 -1.419 0.000 1.569 81 M HN 0.853 nan 8.290 nan 0.000 0.431 82 Q N 4.683 124.371 119.800 -0.187 0.000 2.314 82 Q HA 0.467 4.807 4.340 0.000 0.000 0.259 82 Q C -1.904 173.959 176.000 -0.229 0.000 0.951 82 Q CA -0.691 55.002 55.803 -0.183 0.000 0.909 82 Q CB 1.373 30.030 28.738 -0.135 0.000 1.236 82 Q HN 0.722 nan 8.270 nan 0.000 0.444 83 L N 3.889 124.972 121.223 -0.233 0.000 2.287 83 L HA 0.481 4.821 4.340 0.000 0.000 0.287 83 L C -0.206 176.569 176.870 -0.158 0.000 1.022 83 L CA 0.077 54.784 54.840 -0.222 0.000 0.814 83 L CB 1.070 42.954 42.059 -0.291 0.000 1.217 83 L HN 0.886 nan 8.230 nan 0.000 0.420 84 S N 1.173 116.790 115.700 -0.137 0.000 2.806 84 S HA 0.466 4.936 4.470 0.000 0.000 0.315 84 S C 0.523 175.075 174.600 -0.080 0.000 1.127 84 S CA -0.257 57.881 58.200 -0.103 0.000 0.918 84 S CB 1.640 64.775 63.200 -0.108 0.000 1.240 84 S HN 0.586 nan 8.310 nan 0.000 0.552 85 S N -0.314 115.349 115.700 -0.062 0.000 3.549 85 S HA -0.143 4.327 4.470 0.000 0.000 0.366 85 S C 0.082 174.662 174.600 -0.033 0.000 1.012 85 S CA 0.095 58.267 58.200 -0.046 0.000 1.141 85 S CB -2.082 61.088 63.200 -0.051 0.000 0.910 85 S HN 0.615 nan 8.310 nan 0.000 0.471 86 L N 1.876 123.082 121.223 -0.029 0.000 2.559 86 L HA 0.200 4.540 4.340 0.000 0.000 0.282 86 L C 1.156 178.029 176.870 0.006 0.000 1.232 86 L CA 1.020 55.853 54.840 -0.011 0.000 0.885 86 L CB 0.168 42.222 42.059 -0.007 0.000 1.131 86 L HN 0.624 nan 8.230 nan 0.000 0.498 87 T N -2.445 112.121 114.554 0.020 0.000 2.887 87 T HA 0.263 4.613 4.350 0.000 0.000 0.292 87 T C 0.883 175.609 174.700 0.044 0.000 1.087 87 T CA -0.209 61.907 62.100 0.026 0.000 1.009 87 T CB 1.617 70.497 68.868 0.021 0.000 1.203 87 T HN 0.560 nan 8.240 nan 0.000 0.518 88 S N 0.156 115.882 115.700 0.043 0.000 2.419 88 S HA -0.152 4.318 4.470 0.000 0.000 0.235 88 S C 1.398 176.029 174.600 0.052 0.000 1.019 88 S CA 0.904 59.136 58.200 0.054 0.000 0.982 88 S CB -0.705 62.522 63.200 0.045 0.000 0.789 88 S HN 0.748 nan 8.310 nan 0.000 0.490 89 E N 1.644 121.870 120.200 0.043 0.000 2.265 89 E HA -0.102 4.248 4.350 0.000 0.000 0.196 89 E C 0.939 177.576 176.600 0.062 0.000 0.996 89 E CA 0.945 57.368 56.400 0.039 0.000 0.832 89 E CB -0.360 29.361 29.700 0.036 0.000 0.756 89 E HN 0.662 nan 8.360 nan 0.000 0.491 90 D N 0.793 121.248 120.400 0.091 0.000 2.347 90 D HA 0.007 4.647 4.640 0.000 0.000 0.213 90 D C 0.152 176.583 176.300 0.218 0.000 0.985 90 D CA 0.231 54.332 54.000 0.169 0.000 0.879 90 D CB 0.148 41.021 40.800 0.122 0.000 0.919 90 D HN -0.110 nan 8.370 nan 0.000 0.526 91 S N 0.681 116.460 115.700 0.131 0.000 2.515 91 S HA 0.444 4.914 4.470 0.000 0.000 0.285 91 S C 0.345 174.981 174.600 0.059 0.000 1.265 91 S CA -0.186 58.087 58.200 0.122 0.000 1.079 91 S CB 0.916 64.175 63.200 0.099 0.000 0.877 91 S HN 0.375 nan 8.310 nan 0.000 0.493 92 A N 3.138 125.987 122.820 0.048 0.000 2.402 92 A HA 0.528 4.848 4.320 0.000 0.000 0.295 92 A C -1.434 176.037 177.584 -0.189 0.000 1.001 92 A CA -0.784 51.173 52.037 -0.134 0.000 0.592 92 A CB 0.391 19.207 19.000 -0.308 0.000 1.404 92 A HN 0.520 nan 8.150 nan 0.000 0.493 93 V N 0.919 120.660 119.914 -0.288 0.000 2.407 93 V HA 0.521 4.641 4.120 0.000 0.000 0.278 93 V C -1.075 174.719 176.094 -0.500 0.000 1.037 93 V CA -0.029 62.089 62.300 -0.303 0.000 0.900 93 V CB 0.641 32.275 31.823 -0.315 0.000 0.983 93 V HN 0.646 nan 8.190 nan 0.000 0.459 94 Y N 4.009 124.218 120.300 -0.152 0.000 2.377 94 Y HA 0.663 5.213 4.550 0.000 0.000 0.339 94 Y C -0.439 175.450 175.900 -0.019 0.000 1.011 94 Y CA -0.601 57.511 58.100 0.021 0.000 1.093 94 Y CB 1.596 40.139 38.460 0.139 0.000 1.201 94 Y HN 0.521 nan 8.280 nan 0.000 0.455 95 Y N 1.338 121.882 120.300 0.406 0.000 2.485 95 Y HA 0.594 5.144 4.550 0.000 0.000 0.345 95 Y C -0.006 175.958 175.900 0.106 0.000 0.998 95 Y CA -1.466 56.821 58.100 0.312 0.000 1.059 95 Y CB 1.551 40.277 38.460 0.444 0.000 1.234 95 Y HN 0.749 nan 8.280 nan 0.000 0.461 96 c N 0.586 119.180 118.600 -0.009 0.000 2.470 96 c HA 1.046 5.616 4.570 0.000 0.000 0.341 96 c C -0.233 173.592 174.090 -0.442 0.000 1.190 96 c CA -0.795 55.134 56.329 -0.668 0.000 1.904 96 c CB 0.596 42.401 42.510 -1.174 0.000 2.354 96 c HN 1.072 nan 8.230 nan 0.000 0.509 97 A N 1.913 124.349 122.820 -0.640 0.000 2.594 97 A HA 0.798 5.118 4.320 0.000 0.000 0.295 97 A C -0.783 176.536 177.584 -0.443 0.000 1.071 97 A CA -0.665 50.984 52.037 -0.647 0.000 0.685 97 A CB 1.090 19.281 19.000 -1.350 0.000 1.285 97 A HN 1.083 nan 8.150 nan 0.000 0.405 98 R N 0.676 121.035 120.500 -0.235 0.000 2.490 98 R HA 0.444 4.784 4.340 0.000 0.000 0.280 98 R C 0.507 176.775 176.300 -0.054 0.000 1.077 98 R CA 0.387 56.409 56.100 -0.129 0.000 1.065 98 R CB 0.839 31.035 30.300 -0.173 0.000 1.003 98 R HN 0.956 nan 8.270 nan 0.000 0.470 99 G N 2.792 111.625 108.800 0.056 0.000 2.444 99 G HA2 0.092 4.052 3.960 0.000 0.000 0.303 99 G HA3 0.092 4.052 3.960 0.000 0.000 0.303 99 G C -0.422 174.502 174.900 0.041 0.000 1.032 99 G CA -0.303 44.875 45.100 0.131 0.000 1.137 99 G HN 0.747 nan 8.290 nan 0.000 0.430 100 D N 2.018 122.293 120.400 -0.207 0.000 2.720 100 D HA 0.221 4.861 4.640 0.000 0.000 0.285 100 D C 1.614 177.325 176.300 -0.981 0.000 1.359 100 D CA 0.570 54.237 54.000 -0.554 0.000 0.818 100 D CB 1.002 41.335 40.800 -0.779 0.000 1.108 100 D HN 0.653 nan 8.370 nan 0.000 0.474 101 G N 1.770 110.219 108.800 -0.584 0.000 5.155 101 G HA2 -0.337 3.623 3.960 0.000 0.000 0.239 101 G HA3 -0.337 3.623 3.960 0.000 0.000 0.239 101 G C 0.352 174.840 174.900 -0.687 0.000 1.409 101 G CA 0.458 45.231 45.100 -0.544 0.000 0.927 101 G HN 0.376 nan 8.290 nan 0.000 0.710 102 F N -0.177 119.533 119.950 -0.400 0.000 2.362 102 F HA 0.772 5.299 4.527 -0.000 0.000 0.311 102 F C 0.207 175.686 175.800 -0.534 0.000 1.161 102 F CA -1.673 56.016 58.000 -0.517 0.000 1.085 102 F CB 0.448 39.294 39.000 -0.257 0.000 1.311 102 F HN 0.178 nan 8.300 nan 0.000 0.524 103 Y N 0.772 121.197 120.300 0.208 0.000 2.575 103 Y HA 0.421 4.971 4.550 0.000 0.000 0.326 103 Y C 0.577 176.613 175.900 0.226 0.000 0.979 103 Y CA -0.811 57.273 58.100 -0.027 0.000 1.286 103 Y CB 1.659 39.880 38.460 -0.398 0.000 1.093 103 Y HN 0.626 nan 8.280 nan 0.000 0.501 104 V N 3.890 123.955 119.914 0.252 0.000 2.825 104 V HA 0.051 4.171 4.120 0.000 0.000 0.246 104 V C -0.209 175.851 176.094 -0.056 0.000 1.068 104 V CA 0.824 63.142 62.300 0.030 0.000 1.088 104 V CB 0.063 31.735 31.823 -0.252 0.000 0.733 104 V HN 0.602 nan 8.190 nan 0.000 0.468 105 Y N -0.464 119.927 120.300 0.151 0.000 2.369 105 Y HA 0.463 5.013 4.550 0.000 0.000 0.337 105 Y C -0.622 175.301 175.900 0.038 0.000 0.961 105 Y CA -0.874 57.287 58.100 0.103 0.000 1.186 105 Y CB 0.709 39.153 38.460 -0.026 0.000 1.139 105 Y HN 0.234 nan 8.280 nan 0.000 0.494 106 W N 1.371 122.747 121.300 0.126 0.000 2.639 106 W HA 0.657 5.317 4.660 -0.000 0.000 0.347 106 W C 0.467 177.028 176.519 0.070 0.000 1.067 106 W CA -1.031 56.340 57.345 0.042 0.000 1.218 106 W CB 1.238 30.672 29.460 -0.042 0.000 1.393 106 W HN 0.589 nan 8.180 nan 0.000 0.557 107 G N 1.069 110.057 108.800 0.313 0.000 2.651 107 G HA2 0.184 4.144 3.960 0.000 0.000 0.260 107 G HA3 0.184 4.144 3.960 0.000 0.000 0.260 107 G C 0.634 175.745 174.900 0.352 0.000 1.216 107 G CA -0.384 44.862 45.100 0.243 0.000 0.913 107 G HN 0.541 nan 8.290 nan 0.000 0.535 108 Q N -0.298 119.656 119.800 0.255 0.000 2.451 108 Q HA 0.238 4.578 4.340 0.000 0.000 0.206 108 Q C 0.797 176.977 176.000 0.299 0.000 0.947 108 Q CA 0.911 56.862 55.803 0.246 0.000 0.937 108 Q CB -0.154 28.668 28.738 0.139 0.000 1.025 108 Q HN 1.796 nan 8.270 nan 0.000 0.511 109 G N 1.229 110.191 108.800 0.271 0.000 2.788 109 G HA2 -0.114 3.846 3.960 0.000 0.000 0.686 109 G HA3 -0.114 3.846 3.960 0.000 0.000 0.686 109 G C -0.506 174.372 174.900 -0.035 0.000 1.147 109 G CA -0.296 44.754 45.100 -0.084 0.000 0.755 109 G HN 0.586 nan 8.290 nan 0.000 0.634 110 T N -0.803 113.731 114.554 -0.032 0.000 2.840 110 T HA 0.703 5.053 4.350 0.000 0.000 0.287 110 T C 0.024 174.758 174.700 0.056 0.000 0.991 110 T CA -0.173 61.958 62.100 0.051 0.000 0.964 110 T CB 1.911 70.856 68.868 0.128 0.000 0.954 110 T HN 0.929 nan 8.240 nan 0.000 0.438 111 T N 4.845 119.414 114.554 0.025 0.000 2.729 111 T HA 0.434 4.784 4.350 0.000 0.000 0.296 111 T C -0.180 174.564 174.700 0.074 0.000 0.928 111 T CA -0.543 61.575 62.100 0.030 0.000 1.045 111 T CB 0.371 69.230 68.868 -0.015 0.000 0.902 111 T HN 0.645 nan 8.240 nan 0.000 0.500 112 L N 4.287 125.601 121.223 0.152 0.000 2.295 112 L HA 0.576 4.916 4.340 0.000 0.000 0.285 112 L C -0.181 176.759 176.870 0.116 0.000 1.035 112 L CA 0.155 55.081 54.840 0.144 0.000 0.806 112 L CB 1.410 43.603 42.059 0.223 0.000 1.214 112 L HN 0.503 nan 8.230 nan 0.000 0.426 113 T N 4.876 119.480 114.554 0.084 0.000 2.791 113 T HA 0.497 4.847 4.350 0.000 0.000 0.288 113 T C -0.739 174.040 174.700 0.132 0.000 0.999 113 T CA -0.336 61.826 62.100 0.105 0.000 0.952 113 T CB 1.147 70.051 68.868 0.059 0.000 0.938 113 T HN 0.352 nan 8.240 nan 0.000 0.444 114 V N 3.605 123.603 119.914 0.140 0.000 2.350 114 V HA 0.794 4.914 4.120 0.000 0.000 0.276 114 V C 0.133 176.317 176.094 0.150 0.000 1.028 114 V CA -0.285 62.088 62.300 0.122 0.000 0.860 114 V CB 1.111 32.986 31.823 0.087 0.000 0.990 114 V HN 0.928 nan 8.190 nan 0.000 0.453 115 S N 2.911 118.709 115.700 0.163 0.000 2.578 115 S HA 0.311 4.781 4.470 0.000 0.000 0.272 115 S C 0.519 175.173 174.600 0.090 0.000 1.145 115 S CA 0.120 58.405 58.200 0.141 0.000 0.835 115 S CB 1.924 65.287 63.200 0.271 0.000 1.104 115 S HN 0.935 nan 8.310 nan 0.000 0.458 116 S N 1.786 117.487 115.700 0.003 0.000 2.556 116 S HA 0.497 4.967 4.470 0.000 0.000 0.216 116 S C 0.837 175.384 174.600 -0.088 0.000 0.970 116 S CA 0.248 58.437 58.200 -0.019 0.000 0.912 116 S CB -0.175 63.006 63.200 -0.031 0.000 0.790 116 S HN 1.272 nan 8.310 nan 0.000 0.504 117 A N 1.874 124.560 122.820 -0.224 0.000 2.498 117 A HA 0.527 4.847 4.320 0.000 0.000 0.239 117 A C 0.505 177.917 177.584 -0.286 0.000 1.068 117 A CA -0.168 51.563 52.037 -0.510 0.000 0.766 117 A CB 0.133 18.320 19.000 -1.353 0.000 1.003 117 A HN 0.410 nan 8.150 nan 0.000 0.497 118 S N 1.203 116.797 115.700 -0.176 0.000 2.565 118 S HA 0.363 4.833 4.470 0.000 0.000 0.274 118 S C 0.514 175.246 174.600 0.221 0.000 1.309 118 S CA -0.328 57.894 58.200 0.036 0.000 1.043 118 S CB 0.104 63.314 63.200 0.016 0.000 0.939 118 S HN 0.769 nan 8.310 nan 0.000 0.504 119 T N 4.686 119.420 114.554 0.299 0.000 2.867 119 T HA 0.300 4.650 4.350 0.000 0.000 0.297 119 T C -0.343 174.536 174.700 0.298 0.000 0.989 119 T CA 0.311 62.635 62.100 0.373 0.000 1.159 119 T CB 0.217 69.228 68.868 0.238 0.000 0.928 119 T HN 0.696 nan 8.240 nan 0.000 0.538 120 T N 6.176 120.953 114.554 0.371 0.000 2.971 120 T HA 0.441 4.791 4.350 0.000 0.000 0.304 120 T C -2.738 172.098 174.700 0.227 0.000 1.038 120 T CA -1.342 60.907 62.100 0.249 0.000 1.007 120 T CB 1.964 70.944 68.868 0.187 0.000 1.055 120 T HN 0.193 nan 8.240 nan 0.000 0.451 121 P HA 0.281 nan 4.420 nan 0.000 0.272 121 P C -2.484 174.812 177.300 -0.006 0.000 1.223 121 P CA -1.327 61.823 63.100 0.082 0.000 0.784 121 P CB -0.080 31.670 31.700 0.085 0.000 0.923 122 P HA 0.178 nan 4.420 nan 0.000 0.282 122 P C -0.904 176.338 177.300 -0.096 0.000 1.259 122 P CA -0.303 62.770 63.100 -0.044 0.000 0.826 122 P CB 0.950 32.538 31.700 -0.186 0.000 1.064 123 S N 0.393 116.012 115.700 -0.135 0.000 2.462 123 S HA 0.382 4.852 4.470 0.000 0.000 0.294 123 S C -0.099 174.162 174.600 -0.565 0.000 1.144 123 S CA -0.572 57.422 58.200 -0.343 0.000 1.088 123 S CB 0.680 63.675 63.200 -0.341 0.000 1.009 123 S HN 0.189 nan 8.310 nan 0.000 0.484 124 V N 4.627 124.207 119.914 -0.555 0.000 2.370 124 V HA 0.415 4.535 4.120 0.000 0.000 0.283 124 V C -1.234 174.582 176.094 -0.463 0.000 1.023 124 V CA -0.612 61.429 62.300 -0.431 0.000 0.857 124 V CB 0.428 32.113 31.823 -0.230 0.000 0.985 124 V HN 0.844 nan 8.190 nan 0.000 0.443 125 Y N 6.146 126.463 120.300 0.027 0.000 2.328 125 Y HA 0.463 5.013 4.550 0.000 0.000 0.336 125 Y C -2.114 173.818 175.900 0.054 0.000 0.960 125 Y CA -2.833 55.291 58.100 0.040 0.000 1.134 125 Y CB 2.277 40.765 38.460 0.048 0.000 1.166 125 Y HN 0.444 nan 8.280 nan 0.000 0.464 126 P HA 0.109 nan 4.420 nan 0.000 0.271 126 P C -0.907 176.501 177.300 0.181 0.000 1.216 126 P CA 0.078 63.285 63.100 0.179 0.000 0.771 126 P CB 1.486 33.284 31.700 0.164 0.000 0.864 127 L N 2.666 123.993 121.223 0.173 0.000 2.318 127 L HA 0.618 4.958 4.340 0.000 0.000 0.277 127 L C 0.387 177.299 176.870 0.069 0.000 1.008 127 L CA -0.663 54.251 54.840 0.124 0.000 0.846 127 L CB 1.498 43.635 42.059 0.128 0.000 1.220 127 L HN 0.401 nan 8.230 nan 0.000 0.423 128 A N 5.398 128.263 122.820 0.075 0.000 2.356 128 A HA 0.928 5.249 4.320 0.000 0.000 0.323 128 A C -2.425 175.200 177.584 0.069 0.000 1.119 128 A CA -1.479 50.594 52.037 0.060 0.000 0.790 128 A CB 0.942 20.071 19.000 0.214 0.000 1.273 128 A HN 0.463 nan 8.150 nan 0.000 0.452 129 P HA 0.169 nan 4.420 nan 0.000 0.267 129 P C 0.532 177.890 177.300 0.097 0.000 1.201 129 P CA 0.343 63.488 63.100 0.074 0.000 0.775 129 P CB 0.387 32.144 31.700 0.096 0.000 0.854 138 M N 0.384 119.986 119.600 0.003 0.000 3.007 138 M HA 0.810 5.290 4.480 0.000 0.000 0.306 138 M C -0.768 175.533 176.300 0.002 0.000 1.315 138 M CA -0.708 54.594 55.300 0.005 0.000 0.883 138 M CB 0.812 33.404 32.600 -0.013 0.000 1.944 138 M HN 0.807 nan 8.290 nan 0.000 0.501 139 V N 0.273 120.179 119.914 -0.014 0.000 2.604 139 V HA 0.732 4.852 4.120 0.000 0.000 0.305 139 V C -1.347 174.662 176.094 -0.141 0.000 1.043 139 V CA -0.206 62.069 62.300 -0.042 0.000 0.888 139 V CB 1.999 33.836 31.823 0.022 0.000 0.995 139 V HN 0.771 nan 8.190 nan 0.000 0.429 140 T N 8.231 122.696 114.554 -0.147 0.000 2.771 140 T HA 0.627 4.977 4.350 0.000 0.000 0.281 140 T C -0.352 174.191 174.700 -0.262 0.000 0.982 140 T CA -0.153 61.833 62.100 -0.190 0.000 0.978 140 T CB 0.805 69.615 68.868 -0.095 0.000 0.930 140 T HN 0.538 nan 8.240 nan 0.000 0.447 141 L N 1.831 122.828 121.223 -0.376 0.000 2.286 141 L HA 0.974 5.314 4.340 0.000 0.000 0.265 141 L C 0.657 177.389 176.870 -0.231 0.000 1.012 141 L CA -1.008 53.606 54.840 -0.377 0.000 0.818 141 L CB 2.046 43.754 42.059 -0.586 0.000 1.337 141 L HN 0.793 nan 8.230 nan 0.000 0.438 142 G N -0.841 107.978 108.800 0.033 0.000 2.600 142 G HA2 0.560 4.520 3.960 0.000 0.000 0.293 142 G HA3 0.560 4.520 3.960 0.000 0.000 0.293 142 G C -2.269 172.919 174.900 0.481 0.000 1.408 142 G CA -0.306 44.977 45.100 0.305 0.000 0.782 142 G HN 0.574 nan 8.290 nan 0.000 0.482 143 c N -0.156 118.708 118.600 0.440 0.000 2.551 143 c HA 0.637 5.207 4.570 0.000 0.000 0.332 143 c C -0.575 173.629 174.090 0.189 0.000 1.139 143 c CA -0.608 55.855 56.329 0.222 0.000 1.328 143 c CB 0.605 43.102 42.510 -0.022 0.000 1.903 143 c HN 0.815 nan 8.230 nan 0.000 0.459 144 L N 5.127 126.459 121.223 0.183 0.000 2.282 144 L HA 0.778 5.118 4.340 0.000 0.000 0.288 144 L C -0.693 176.256 176.870 0.131 0.000 1.033 144 L CA 0.217 55.174 54.840 0.195 0.000 0.807 144 L CB 1.204 43.416 42.059 0.256 0.000 1.209 144 L HN 0.486 nan 8.230 nan 0.000 0.423 145 V N 6.239 126.230 119.914 0.129 0.000 2.304 145 V HA 0.488 4.608 4.120 0.000 0.000 0.278 145 V C -0.162 176.071 176.094 0.230 0.000 1.018 145 V CA -0.623 61.730 62.300 0.090 0.000 0.814 145 V CB 0.856 32.701 31.823 0.036 0.000 1.021 145 V HN 0.881 nan 8.190 nan 0.000 0.440 146 K N 2.346 122.848 120.400 0.171 0.000 2.395 146 K HA 0.853 5.173 4.320 0.000 0.000 0.245 146 K C 0.607 177.292 176.600 0.142 0.000 1.017 146 K CA -0.282 56.111 56.287 0.178 0.000 0.852 146 K CB 2.096 34.696 32.500 0.167 0.000 1.311 146 K HN 0.847 nan 8.250 nan 0.000 0.452 147 G N 0.463 109.301 108.800 0.063 0.000 2.160 147 G HA2 -0.283 3.677 3.960 0.000 0.000 0.251 147 G HA3 -0.283 3.677 3.960 0.000 0.000 0.251 147 G C -0.553 174.397 174.900 0.084 0.000 1.008 147 G CA 1.033 46.161 45.100 0.047 0.000 0.724 147 G HN 0.774 nan 8.290 nan 0.000 0.514 148 Y N -1.935 118.390 120.300 0.043 0.000 2.496 148 Y HA 0.873 5.424 4.550 0.000 0.000 0.331 148 Y C -0.500 175.551 175.900 0.252 0.000 1.140 148 Y CA -3.114 54.975 58.100 -0.017 0.000 1.166 148 Y CB 1.448 39.703 38.460 -0.341 0.000 1.249 148 Y HN 0.412 nan 8.280 nan 0.000 0.479 149 F N 3.414 123.542 119.950 0.297 0.000 2.654 149 F HA 0.598 5.125 4.527 0.000 0.000 0.314 149 F C -3.047 173.049 175.800 0.492 0.000 1.116 149 F CA -1.908 56.328 58.000 0.394 0.000 1.017 149 F CB 2.355 41.469 39.000 0.191 0.000 1.285 149 F HN 0.479 nan 8.300 nan 0.000 0.448 150 P HA 0.278 nan 4.420 nan 0.000 0.314 150 P C -1.014 176.245 177.300 -0.068 0.000 1.306 150 P CA -0.315 62.307 63.100 -0.796 0.000 0.782 150 P CB 1.442 32.541 31.700 -1.002 0.000 1.337 151 E N 0.166 120.168 120.200 -0.330 0.000 2.392 151 E HA 0.234 4.584 4.350 0.000 0.000 0.256 151 E C -1.749 174.779 176.600 -0.121 0.000 1.145 151 E CA -0.910 55.359 56.400 -0.219 0.000 0.929 151 E CB -0.042 29.370 29.700 -0.480 0.000 0.998 151 E HN 0.421 nan 8.360 nan 0.000 0.442 152 P HA 0.392 nan 4.420 nan 0.000 0.293 152 P C -0.960 176.310 177.300 -0.050 0.000 1.305 152 P CA -0.598 62.463 63.100 -0.065 0.000 0.874 152 P CB 1.453 33.108 31.700 -0.075 0.000 1.288 153 V N -0.186 119.643 119.914 -0.141 0.000 2.914 153 V HA 0.554 4.674 4.120 0.000 0.000 0.314 153 V C 0.037 176.041 176.094 -0.150 0.000 1.084 153 V CA -0.412 61.750 62.300 -0.231 0.000 0.963 153 V CB 2.166 33.633 31.823 -0.594 0.000 1.025 153 V HN 0.860 nan 8.190 nan 0.000 0.432 154 T N 0.735 115.207 114.554 -0.135 0.000 2.829 154 T HA 0.831 5.181 4.350 0.000 0.000 0.280 154 T C -0.960 173.661 174.700 -0.132 0.000 0.999 154 T CA -0.701 61.336 62.100 -0.105 0.000 0.983 154 T CB 1.655 70.473 68.868 -0.083 0.000 0.968 154 T HN 0.359 nan 8.240 nan 0.000 0.446 155 V N 3.179 123.021 119.914 -0.120 0.000 2.588 155 V HA 0.814 4.935 4.120 0.000 0.000 0.304 155 V C 0.322 176.312 176.094 -0.172 0.000 1.042 155 V CA -0.643 61.546 62.300 -0.185 0.000 0.877 155 V CB 1.789 33.511 31.823 -0.168 0.000 0.996 155 V HN 1.330 nan 8.190 nan 0.000 0.425 156 T N 0.047 114.440 114.554 -0.267 0.000 2.865 156 T HA 0.749 5.099 4.350 0.000 0.000 0.294 156 T C -1.558 172.935 174.700 -0.345 0.000 1.119 156 T CA -0.741 61.264 62.100 -0.159 0.000 1.007 156 T CB 1.954 70.778 68.868 -0.073 0.000 1.225 156 T HN 0.437 nan 8.240 nan 0.000 0.515 157 W N 0.537 121.818 121.300 -0.032 0.000 2.702 157 W HA 0.571 5.231 4.660 -0.000 0.000 0.331 157 W C -0.099 176.410 176.519 -0.017 0.000 1.049 157 W CA -0.384 56.946 57.345 -0.026 0.000 1.230 157 W CB 0.995 30.432 29.460 -0.038 0.000 1.408 157 W HN 0.827 nan 8.180 nan 0.000 0.492 158 N N 1.786 120.601 118.700 0.190 0.000 2.705 158 N HA -0.239 4.501 4.740 0.000 0.000 0.255 158 N C 0.130 175.682 175.510 0.069 0.000 1.008 158 N CA 1.595 54.718 53.050 0.122 0.000 0.742 158 N CB -1.574 36.996 38.487 0.139 0.000 0.906 158 N HN 0.523 nan 8.380 nan 0.000 0.541 159 S N -2.493 113.224 115.700 0.029 0.000 3.581 159 S HA -0.144 4.326 4.470 0.000 0.000 0.354 159 S C 1.386 175.997 174.600 0.019 0.000 1.059 159 S CA 1.794 59.999 58.200 0.007 0.000 1.060 159 S CB -1.579 61.626 63.200 0.008 0.000 0.908 159 S HN 1.624 nan 8.310 nan 0.000 0.475 160 G N -0.315 108.508 108.800 0.039 0.000 2.176 160 G HA2 -0.348 3.612 3.960 0.000 0.000 0.253 160 G HA3 -0.348 3.612 3.960 0.000 0.000 0.253 160 G C 0.857 175.785 174.900 0.047 0.000 0.979 160 G CA 0.863 45.988 45.100 0.042 0.000 0.641 160 G HN 1.684 nan 8.290 nan 0.000 0.530 161 S N -0.805 114.927 115.700 0.054 0.000 2.522 161 S HA 0.440 4.910 4.470 0.000 0.000 0.227 161 S C 0.859 175.486 174.600 0.046 0.000 0.986 161 S CA 0.447 58.673 58.200 0.044 0.000 0.929 161 S CB 0.182 63.408 63.200 0.043 0.000 0.769 161 S HN 0.563 nan 8.310 nan 0.000 0.529 162 L N 2.279 123.546 121.223 0.073 0.000 2.316 162 L HA 0.460 4.800 4.340 0.000 0.000 0.280 162 L C 0.536 177.434 176.870 0.047 0.000 1.006 162 L CA -0.273 54.596 54.840 0.049 0.000 0.836 162 L CB 1.955 44.053 42.059 0.065 0.000 1.221 162 L HN 0.349 nan 8.230 nan 0.000 0.418 163 S N -1.002 114.694 115.700 -0.006 0.000 2.727 163 S HA 0.146 4.616 4.470 0.000 0.000 0.249 163 S C 0.680 175.230 174.600 -0.084 0.000 1.079 163 S CA -0.321 57.867 58.200 -0.020 0.000 0.912 163 S CB 0.466 63.661 63.200 -0.009 0.000 0.861 163 S HN 0.388 nan 8.310 nan 0.000 0.484 164 S N 1.489 117.137 115.700 -0.086 0.000 2.562 164 S HA 0.514 4.984 4.470 0.000 0.000 0.281 164 S C 1.266 175.764 174.600 -0.170 0.000 1.333 164 S CA 0.468 58.601 58.200 -0.112 0.000 1.052 164 S CB 0.502 63.655 63.200 -0.078 0.000 0.884 164 S HN 1.358 nan 8.310 nan 0.000 0.506 165 G N 1.232 109.901 108.800 -0.219 0.000 2.155 165 G HA2 -0.225 3.735 3.960 0.000 0.000 0.257 165 G HA3 -0.225 3.735 3.960 0.000 0.000 0.257 165 G C 0.016 174.688 174.900 -0.380 0.000 0.983 165 G CA 0.153 45.092 45.100 -0.268 0.000 0.676 165 G HN 0.666 nan 8.290 nan 0.000 0.528 166 V N 1.650 121.319 119.914 -0.408 0.000 2.472 166 V HA 0.646 4.766 4.120 0.000 0.000 0.290 166 V C -0.098 175.700 176.094 -0.493 0.000 1.037 166 V CA -0.806 61.273 62.300 -0.367 0.000 0.908 166 V CB 1.713 33.441 31.823 -0.159 0.000 0.985 166 V HN 0.354 nan 8.190 nan 0.000 0.454 167 H N 2.043 121.009 119.070 -0.172 0.000 3.078 167 H HA 0.347 4.903 4.556 0.000 0.000 0.319 167 H C -0.610 174.439 175.328 -0.464 0.000 0.995 167 H CA -0.402 55.421 56.048 -0.375 0.000 1.417 167 H CB 1.874 31.341 29.762 -0.492 0.000 1.598 167 H HN 0.526 nan 8.280 nan 0.000 0.515 168 T N 5.064 119.478 114.554 -0.234 0.000 2.753 168 T HA 0.291 4.641 4.350 0.000 0.000 0.297 168 T C 0.357 174.914 174.700 -0.238 0.000 0.981 168 T CA -0.460 61.573 62.100 -0.111 0.000 0.956 168 T CB -0.054 68.824 68.868 0.017 0.000 0.936 168 T HN 0.153 nan 8.240 nan 0.000 0.463 169 F N 3.826 123.851 119.950 0.125 0.000 2.418 169 F HA 0.368 4.895 4.527 0.000 0.000 0.341 169 F C -1.684 174.170 175.800 0.089 0.000 1.120 169 F CA -2.496 55.561 58.000 0.095 0.000 1.232 169 F CB -0.114 38.935 39.000 0.083 0.000 1.175 169 F HN 0.328 nan 8.300 nan 0.000 0.569 170 P HA 0.119 nan 4.420 nan 0.000 0.265 170 P C -0.759 176.659 177.300 0.196 0.000 1.193 170 P CA -0.137 63.064 63.100 0.168 0.000 0.765 170 P CB 0.447 32.234 31.700 0.144 0.000 0.823 171 A N 3.089 126.013 122.820 0.173 0.000 2.406 171 A HA 0.374 4.694 4.320 0.000 0.000 0.243 171 A C -0.219 177.504 177.584 0.231 0.000 1.082 171 A CA -0.023 52.143 52.037 0.215 0.000 0.786 171 A CB 0.142 19.266 19.000 0.208 0.000 1.029 171 A HN 0.385 nan 8.150 nan 0.000 0.495 172 V N 2.090 122.142 119.914 0.230 0.000 2.540 172 V HA 0.341 4.462 4.120 0.000 0.000 0.302 172 V C -0.519 175.659 176.094 0.141 0.000 1.035 172 V CA -0.571 61.836 62.300 0.178 0.000 0.873 172 V CB 1.435 33.316 31.823 0.097 0.000 0.992 172 V HN 0.798 nan 8.190 nan 0.000 0.428 173 L N 4.586 125.845 121.223 0.060 0.000 2.278 173 L HA 0.503 4.843 4.340 0.000 0.000 0.287 173 L C -0.138 176.643 176.870 -0.148 0.000 1.072 173 L CA 0.708 55.403 54.840 -0.241 0.000 0.819 173 L CB 0.832 42.679 42.059 -0.353 0.000 1.176 173 L HN 0.846 nan 8.230 nan 0.000 0.435 174 Q N 3.785 123.486 119.800 -0.166 0.000 2.275 174 Q HA 0.266 4.606 4.340 0.000 0.000 0.266 174 Q C -0.245 175.681 176.000 -0.123 0.000 1.002 174 Q CA -0.310 55.430 55.803 -0.105 0.000 0.761 174 Q CB 1.413 30.116 28.738 -0.059 0.000 1.255 174 Q HN 0.763 nan 8.270 nan 0.000 0.446 175 S N 4.545 120.179 115.700 -0.112 0.000 3.608 175 S HA -0.165 4.305 4.470 0.000 0.000 0.382 175 S C -0.024 174.482 174.600 -0.157 0.000 0.945 175 S CA 1.299 59.433 58.200 -0.111 0.000 1.256 175 S CB -1.236 61.917 63.200 -0.079 0.000 0.913 175 S HN 1.061 nan 8.310 nan 0.000 0.518 176 D N -1.490 118.781 120.400 -0.215 0.000 2.946 176 D HA -0.205 4.435 4.640 0.000 0.000 0.202 176 D C -0.025 176.066 176.300 -0.348 0.000 1.068 176 D CA 1.789 55.598 54.000 -0.319 0.000 1.011 176 D CB -0.968 39.656 40.800 -0.294 0.000 1.105 176 D HN 0.672 nan 8.370 nan 0.000 0.425 177 L N -0.045 121.019 121.223 -0.264 0.000 2.388 177 L HA 0.463 4.803 4.340 0.000 0.000 0.264 177 L C -0.320 176.361 176.870 -0.315 0.000 0.998 177 L CA -0.999 53.718 54.840 -0.205 0.000 0.817 177 L CB 1.593 43.587 42.059 -0.109 0.000 1.338 177 L HN -0.201 nan 8.230 nan 0.000 0.414 178 Y N 0.261 120.370 120.300 -0.320 0.000 2.310 178 Y HA 0.457 5.007 4.550 0.000 0.000 0.326 178 Y C 0.407 175.957 175.900 -0.584 0.000 1.151 178 Y CA -0.173 57.614 58.100 -0.522 0.000 1.195 178 Y CB 1.928 39.862 38.460 -0.876 0.000 1.210 178 Y HN 0.389 nan 8.280 nan 0.000 0.483 179 T N 5.061 119.586 114.554 -0.048 0.000 2.886 179 T HA 0.606 4.956 4.350 0.000 0.000 0.292 179 T C -1.371 173.445 174.700 0.194 0.000 1.012 179 T CA -0.707 61.444 62.100 0.085 0.000 0.982 179 T CB 1.087 69.999 68.868 0.074 0.000 1.018 179 T HN 0.578 nan 8.240 nan 0.000 0.451 180 L N 2.204 123.597 121.223 0.282 0.000 2.415 180 L HA 0.926 5.266 4.340 0.000 0.000 0.256 180 L C -1.050 175.965 176.870 0.243 0.000 1.010 180 L CA -0.555 54.450 54.840 0.274 0.000 0.826 180 L CB 2.181 44.430 42.059 0.317 0.000 1.405 180 L HN 0.784 nan 8.230 nan 0.000 0.410 181 S N 1.106 116.977 115.700 0.284 0.000 2.595 181 S HA 0.778 5.248 4.470 0.000 0.000 0.281 181 S C -1.007 173.850 174.600 0.429 0.000 1.117 181 S CA -0.621 57.760 58.200 0.303 0.000 0.873 181 S CB 1.785 65.130 63.200 0.243 0.000 1.108 181 S HN 0.775 nan 8.310 nan 0.000 0.477 182 S N 0.856 116.800 115.700 0.407 0.000 2.547 182 S HA 0.791 5.261 4.470 0.000 0.000 0.281 182 S C -0.825 174.085 174.600 0.517 0.000 1.118 182 S CA -0.416 58.056 58.200 0.453 0.000 0.947 182 S CB 1.299 64.764 63.200 0.442 0.000 1.053 182 S HN 1.433 nan 8.310 nan 0.000 0.482 183 S N 2.528 118.438 115.700 0.350 0.000 2.532 183 S HA 0.850 5.320 4.470 0.000 0.000 0.301 183 S C -0.971 173.475 174.600 -0.257 0.000 1.083 183 S CA -0.739 57.530 58.200 0.114 0.000 1.025 183 S CB 1.587 64.923 63.200 0.227 0.000 1.056 183 S HN 0.922 nan 8.310 nan 0.000 0.494 184 V N 1.803 121.343 119.914 -0.622 0.000 2.686 184 V HA 0.689 4.809 4.120 0.000 0.000 0.306 184 V C -1.009 174.775 176.094 -0.517 0.000 1.065 184 V CA -0.116 61.688 62.300 -0.826 0.000 0.894 184 V CB 2.296 33.128 31.823 -1.651 0.000 1.004 184 V HN 1.127 nan 8.190 nan 0.000 0.424 185 T N 6.184 120.526 114.554 -0.353 0.000 2.786 185 T HA 0.670 5.020 4.350 0.000 0.000 0.283 185 T C -0.593 173.987 174.700 -0.201 0.000 0.992 185 T CA -0.287 61.674 62.100 -0.232 0.000 0.954 185 T CB 1.223 70.010 68.868 -0.135 0.000 0.934 185 T HN 1.015 nan 8.240 nan 0.000 0.440 186 V N 2.148 121.960 119.914 -0.171 0.000 3.040 186 V HA 0.792 4.912 4.120 0.000 0.000 0.312 186 V C -3.063 173.010 176.094 -0.035 0.000 1.115 186 V CA -3.396 58.843 62.300 -0.101 0.000 0.998 186 V CB 1.687 33.453 31.823 -0.095 0.000 1.042 186 V HN 0.449 nan 8.190 nan 0.000 0.433 187 P HA 0.178 nan 4.420 nan 0.000 0.266 187 P C 0.846 178.184 177.300 0.063 0.000 1.193 187 P CA 0.384 63.497 63.100 0.021 0.000 0.770 187 P CB 0.624 32.336 31.700 0.021 0.000 0.836 188 S N 0.767 116.508 115.700 0.068 0.000 2.442 188 S HA -0.147 4.323 4.470 0.000 0.000 0.236 188 S C 1.759 176.427 174.600 0.113 0.000 1.007 188 S CA 1.728 59.994 58.200 0.110 0.000 0.965 188 S CB -0.728 62.520 63.200 0.081 0.000 0.773 188 S HN 0.649 nan 8.310 nan 0.000 0.504 189 S N 1.913 117.659 115.700 0.075 0.000 2.395 189 S HA 0.062 4.532 4.470 0.000 0.000 0.225 189 S C -1.027 173.617 174.600 0.073 0.000 1.027 189 S CA 0.420 58.654 58.200 0.057 0.000 0.965 189 S CB -1.713 61.508 63.200 0.036 0.000 0.812 189 S HN 0.348 nan 8.310 nan 0.000 0.482 190 P HA 0.088 nan 4.420 nan 0.000 0.226 190 P C -0.175 177.248 177.300 0.205 0.000 1.153 190 P CA 0.820 63.991 63.100 0.118 0.000 0.777 190 P CB 0.034 31.795 31.700 0.101 0.000 0.794 191 W N -0.932 120.368 121.300 0.001 0.000 3.138 191 W HA 0.359 5.019 4.660 -0.000 0.000 0.331 191 W C -2.391 174.133 176.519 0.008 0.000 1.166 191 W CA -2.204 55.146 57.345 0.008 0.000 1.212 191 W CB 1.401 30.864 29.460 0.005 0.000 1.399 191 W HN -0.218 nan 8.180 nan 0.000 0.514 192 P HA -0.144 nan 4.420 nan 0.000 0.223 192 P C 1.546 178.623 177.300 -0.373 0.000 1.151 192 P CA 1.924 64.376 63.100 -1.079 0.000 0.787 192 P CB 0.319 31.466 31.700 -0.922 0.000 0.788 193 S N -0.073 115.512 115.700 -0.191 0.000 2.426 193 S HA -0.249 4.221 4.470 0.000 0.000 0.259 193 S C 0.845 175.429 174.600 -0.026 0.000 1.096 193 S CA 1.551 59.706 58.200 -0.075 0.000 1.219 193 S CB -1.028 62.160 63.200 -0.020 0.000 1.124 193 S HN 0.403 nan 8.310 nan 0.000 0.436 194 E N 0.529 120.752 120.200 0.038 0.000 2.227 194 E HA 0.410 4.760 4.350 0.000 0.000 0.268 194 E C -0.759 175.933 176.600 0.153 0.000 0.990 194 E CA -0.451 55.998 56.400 0.081 0.000 0.856 194 E CB 0.988 30.744 29.700 0.093 0.000 1.159 194 E HN 0.085 nan 8.360 nan 0.000 0.401 195 T N 1.169 115.809 114.554 0.144 0.000 2.884 195 T HA 0.250 4.600 4.350 0.000 0.000 0.298 195 T C -0.268 174.577 174.700 0.242 0.000 0.998 195 T CA -0.430 61.788 62.100 0.196 0.000 1.124 195 T CB 0.562 69.508 68.868 0.130 0.000 0.931 195 T HN 0.098 nan 8.240 nan 0.000 0.531 196 V N 3.877 123.984 119.914 0.322 0.000 2.483 196 V HA 0.525 4.645 4.120 0.000 0.000 0.297 196 V C 0.013 176.285 176.094 0.297 0.000 1.027 196 V CA -0.705 61.764 62.300 0.282 0.000 0.855 196 V CB 1.918 33.845 31.823 0.174 0.000 0.995 196 V HN 1.005 nan 8.190 nan 0.000 0.424 197 T N 3.474 118.189 114.554 0.268 0.000 2.886 197 T HA 0.424 4.774 4.350 0.000 0.000 0.292 197 T C -0.296 174.387 174.700 -0.027 0.000 1.012 197 T CA -0.466 61.717 62.100 0.138 0.000 0.982 197 T CB 1.430 70.337 68.868 0.065 0.000 1.018 197 T HN 0.948 nan 8.240 nan 0.000 0.451 198 c N 2.593 120.977 118.600 -0.360 0.000 2.341 198 c HA 0.753 5.323 4.570 0.000 0.000 0.338 198 c C -0.104 173.703 174.090 -0.471 0.000 1.257 198 c CA -1.154 54.636 56.329 -0.899 0.000 1.883 198 c CB -0.889 40.708 42.510 -1.522 0.000 2.334 198 c HN 0.903 nan 8.230 nan 0.000 0.524 199 N N 1.798 120.244 118.700 -0.424 0.000 2.476 199 N HA 0.573 5.313 4.740 0.000 0.000 0.257 199 N C -1.066 174.291 175.510 -0.255 0.000 0.970 199 N CA -0.463 52.437 53.050 -0.251 0.000 0.938 199 N CB 1.771 40.157 38.487 -0.167 0.000 1.144 199 N HN 0.637 nan 8.380 nan 0.000 0.500 200 V N 1.285 121.071 119.914 -0.215 0.000 2.459 200 V HA 0.815 4.935 4.120 0.000 0.000 0.295 200 V C -0.205 175.802 176.094 -0.145 0.000 1.029 200 V CA -0.718 61.463 62.300 -0.198 0.000 0.874 200 V CB 1.245 32.941 31.823 -0.211 0.000 0.985 200 V HN 0.781 nan 8.190 nan 0.000 0.438 201 A N 3.280 126.021 122.820 -0.131 0.000 2.371 201 A HA 0.718 5.038 4.320 0.000 0.000 0.311 201 A C -0.763 176.785 177.584 -0.059 0.000 1.068 201 A CA -0.501 51.484 52.037 -0.086 0.000 0.744 201 A CB 1.046 19.998 19.000 -0.080 0.000 1.239 201 A HN 0.979 nan 8.150 nan 0.000 0.435 202 H N 5.179 124.155 119.070 -0.157 0.000 2.854 202 H HA 0.266 4.822 4.556 0.000 0.000 0.275 202 H C -2.144 173.125 175.328 -0.097 0.000 1.198 202 H CA -1.874 54.074 56.048 -0.166 0.000 1.489 202 H CB 1.879 31.534 29.762 -0.178 0.000 1.519 202 H HN 0.489 nan 8.280 nan 0.000 0.503 203 P HA -0.154 nan 4.420 nan 0.000 0.218 203 P C 1.365 178.492 177.300 -0.288 0.000 1.148 203 P CA 1.323 64.297 63.100 -0.211 0.000 0.822 203 P CB 0.231 31.841 31.700 -0.151 0.000 0.784 204 A N 0.780 123.289 122.820 -0.519 0.000 2.024 204 A HA -0.151 4.169 4.320 0.000 0.000 0.220 204 A C 2.166 179.598 177.584 -0.252 0.000 1.164 204 A CA 2.355 54.151 52.037 -0.402 0.000 0.643 204 A CB -1.192 17.522 19.000 -0.475 0.000 0.806 204 A HN 0.453 nan 8.150 nan 0.000 0.451 205 S N -3.017 112.526 115.700 -0.262 0.000 2.629 205 S HA 0.323 4.793 4.470 0.000 0.000 0.236 205 S C 0.437 175.032 174.600 -0.007 0.000 1.010 205 S CA 0.731 58.924 58.200 -0.011 0.000 0.981 205 S CB -0.183 63.133 63.200 0.194 0.000 0.919 205 S HN 0.731 nan 8.310 nan 0.000 0.514 206 S N 1.223 116.887 115.700 -0.061 0.000 3.631 206 S HA -0.121 4.349 4.470 0.000 0.000 0.366 206 S C -0.080 174.515 174.600 -0.008 0.000 0.993 206 S CA 0.941 59.119 58.200 -0.037 0.000 1.167 206 S CB -2.129 61.055 63.200 -0.026 0.000 0.909 206 S HN 0.780 nan 8.310 nan 0.000 0.478 207 T N 2.301 116.862 114.554 0.012 0.000 2.797 207 T HA 0.511 4.861 4.350 0.000 0.000 0.279 207 T C -0.096 174.597 174.700 -0.011 0.000 0.991 207 T CA -0.611 61.500 62.100 0.019 0.000 0.979 207 T CB 1.438 70.341 68.868 0.058 0.000 0.943 207 T HN 0.200 nan 8.240 nan 0.000 0.444 208 K N 2.428 122.811 120.400 -0.028 0.000 2.545 208 K HA 0.664 4.984 4.320 0.000 0.000 0.252 208 K C -1.399 175.167 176.600 -0.056 0.000 0.948 208 K CA -0.708 55.550 56.287 -0.048 0.000 0.827 208 K CB 2.308 34.782 32.500 -0.043 0.000 1.128 208 K HN 0.289 nan 8.250 nan 0.000 0.429 209 V N 2.333 122.200 119.914 -0.080 0.000 2.656 209 V HA 0.295 4.415 4.120 0.000 0.000 0.307 209 V C -1.226 174.808 176.094 -0.101 0.000 1.051 209 V CA -0.888 61.362 62.300 -0.083 0.000 0.893 209 V CB 2.198 33.962 31.823 -0.099 0.000 0.999 209 V HN 0.703 nan 8.190 nan 0.000 0.426 210 D N 3.541 123.895 120.400 -0.078 0.000 2.462 210 D HA 0.445 5.085 4.640 0.000 0.000 0.245 210 D C -0.508 175.759 176.300 -0.056 0.000 1.122 210 D CA -0.482 53.470 54.000 -0.080 0.000 0.864 210 D CB 1.221 41.991 40.800 -0.050 0.000 1.098 210 D HN 0.128 nan 8.370 nan 0.000 0.541 211 K N 2.177 122.533 120.400 -0.074 0.000 2.367 211 K HA 0.260 4.580 4.320 0.000 0.000 0.263 211 K C -0.210 176.404 176.600 0.024 0.000 1.000 211 K CA -0.647 55.628 56.287 -0.020 0.000 0.891 211 K CB 1.788 34.274 32.500 -0.022 0.000 1.117 211 K HN 0.330 nan 8.250 nan 0.000 0.443 212 K N 3.790 124.232 120.400 0.070 0.000 2.326 212 K HA 0.149 4.469 4.320 0.000 0.000 0.275 212 K C -0.089 176.622 176.600 0.184 0.000 1.018 212 K CA -0.460 55.906 56.287 0.131 0.000 0.962 212 K CB 0.553 33.127 32.500 0.124 0.000 0.953 212 K HN 0.332 nan 8.250 nan 0.000 0.475 213 I N 6.292 127.021 120.570 0.265 0.000 2.322 213 I HA 0.075 4.245 4.170 0.000 0.000 0.292 213 I C 0.056 176.463 176.117 0.483 0.000 1.060 213 I CA -0.481 61.006 61.300 0.310 0.000 1.309 213 I CB 0.336 38.461 38.000 0.208 0.000 1.415 213 I HN 0.365 nan 8.210 nan 0.000 0.492 214 V N 5.861 125.993 119.914 0.365 0.000 2.513 214 V HA 0.638 4.758 4.120 0.000 0.000 0.299 214 V C -2.481 173.810 176.094 0.328 0.000 1.035 214 V CA -2.383 60.101 62.300 0.307 0.000 0.889 214 V CB 1.250 33.169 31.823 0.160 0.000 0.988 214 V HN 0.479 nan 8.190 nan 0.000 0.440 215 P HA 0.167 nan 4.420 nan 0.000 0.263 215 P C 0.037 177.416 177.300 0.131 0.000 1.175 215 P CA 0.289 63.488 63.100 0.165 0.000 0.761 215 P CB 0.357 31.966 31.700 -0.151 0.000 0.794 216 R N 0.000 120.591 120.500 0.152 0.000 2.786 216 R HA 0.000 4.340 4.340 0.000 0.000 0.208 216 R CA 0.000 56.159 56.100 0.099 0.000 0.921 216 R CB 0.000 30.358 30.300 0.097 0.000 0.687 216 R HN 0.000 nan 8.270 nan 0.000 0.535