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 1oi6_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQARKLAVDG AIEFTPRVFA DDRGLLILPY QEEAFVEAHG GPLFRVAQTI DATA SEQUENCE HSMSKRGVVR GIHYTVTPPG TAKYVYCARG KAMDIVIDIR VGSPTFGQWD DATA SEQUENCE SVLMDQQDPR AVYLPVGVGH AFVALEDDTV MSYMLSRSYV TQDELALSAL DATA SEQUENCE DPALGLPIDI GVEPIVSDRD RVAITLAEAQ RQGLLPDYTT SQEIERRLTA DATA SEQUENCE VP 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 0.000 176.349 176.300 0.081 0.000 1.140 1 M CA 0.000 55.333 55.300 0.055 0.000 0.988 1 M CB 0.000 32.642 32.600 0.071 0.000 1.302 2 Q N 2.409 122.262 119.800 0.088 0.000 2.274 2 Q HA 0.872 5.223 4.340 0.018 0.000 0.260 2 Q C -0.892 175.152 176.000 0.073 0.000 0.974 2 Q CA -0.772 55.068 55.803 0.062 0.000 0.876 2 Q CB 2.379 31.130 28.738 0.022 0.000 1.297 2 Q HN 0.708 nan 8.270 nan 0.000 0.446 3 A N 2.370 125.188 122.820 -0.003 0.000 2.355 3 A HA 0.758 5.089 4.320 0.018 0.000 0.324 3 A C -0.992 176.487 177.584 -0.176 0.000 1.117 3 A CA -0.617 51.299 52.037 -0.201 0.000 0.785 3 A CB 1.361 20.217 19.000 -0.241 0.000 1.254 3 A HN 0.730 nan 8.150 nan 0.000 0.453 4 R N 1.661 122.022 120.500 -0.232 0.000 2.538 4 R HA 0.344 4.695 4.340 0.018 0.000 0.292 4 R C -1.112 175.102 176.300 -0.143 0.000 1.008 4 R CA -0.531 55.487 56.100 -0.138 0.000 0.896 4 R CB 1.248 31.494 30.300 -0.089 0.000 1.187 4 R HN 0.775 nan 8.270 nan 0.000 0.440 5 K N 4.453 124.797 120.400 -0.094 0.000 2.368 5 K HA 0.164 4.495 4.320 0.018 0.000 0.282 5 K C 0.042 176.620 176.600 -0.036 0.000 1.035 5 K CA -0.003 56.249 56.287 -0.058 0.000 0.973 5 K CB 0.765 33.245 32.500 -0.032 0.000 0.957 5 K HN 0.398 nan 8.250 nan 0.000 0.474 6 L N 1.333 122.548 121.223 -0.012 0.000 2.488 6 L HA 0.182 4.533 4.340 0.018 0.000 0.249 6 L C 1.548 178.419 176.870 0.001 0.000 1.151 6 L CA -0.207 54.633 54.840 0.000 0.000 0.806 6 L CB 0.694 42.769 42.059 0.027 0.000 1.261 6 L HN 0.757 nan 8.230 nan 0.000 0.484 7 A N 0.549 123.361 122.820 -0.013 0.000 2.066 7 A HA 0.074 4.405 4.320 0.018 0.000 0.218 7 A C 0.676 178.254 177.584 -0.010 0.000 1.157 7 A CA 0.372 52.389 52.037 -0.035 0.000 0.670 7 A CB -0.237 18.710 19.000 -0.087 0.000 0.804 7 A HN 0.321 nan 8.150 nan 0.000 0.453 8 V N 1.707 121.636 119.914 0.025 0.000 2.432 8 V HA 0.106 4.237 4.120 0.018 0.000 0.271 8 V C -0.143 176.001 176.094 0.082 0.000 1.046 8 V CA -0.671 61.661 62.300 0.053 0.000 0.945 8 V CB 0.793 32.663 31.823 0.078 0.000 0.992 8 V HN 0.516 nan 8.190 nan 0.000 0.471 9 D N 4.352 124.807 120.400 0.093 0.000 2.531 9 D HA 0.328 4.980 4.640 0.018 0.000 0.239 9 D C 1.246 177.660 176.300 0.189 0.000 1.144 9 D CA 1.835 55.913 54.000 0.131 0.000 0.869 9 D CB 0.481 41.373 40.800 0.152 0.000 1.160 9 D HN 0.906 nan 8.370 nan 0.000 0.484 10 G N 2.406 111.316 108.800 0.183 0.000 2.253 10 G HA2 -0.220 3.751 3.960 0.018 0.000 0.251 10 G HA3 -0.220 3.751 3.960 0.018 0.000 0.251 10 G C 0.472 175.557 174.900 0.308 0.000 0.998 10 G CA 0.199 45.454 45.100 0.259 0.000 0.621 10 G HN 0.974 nan 8.290 nan 0.000 0.524 11 A N 0.059 123.004 122.820 0.209 0.000 2.388 11 A HA 0.752 5.083 4.320 0.018 0.000 0.257 11 A C 0.084 177.758 177.584 0.150 0.000 1.095 11 A CA 0.336 52.488 52.037 0.192 0.000 0.791 11 A CB 0.327 19.396 19.000 0.115 0.000 1.029 11 A HN 0.947 nan 8.150 nan 0.000 0.489 12 I N 0.882 121.549 120.570 0.162 0.000 2.619 12 I HA 0.295 4.476 4.170 0.018 0.000 0.292 12 I C -0.167 175.879 176.117 -0.119 0.000 1.100 12 I CA -0.304 60.964 61.300 -0.054 0.000 1.043 12 I CB 2.214 40.105 38.000 -0.181 0.000 1.239 12 I HN 0.795 nan 8.210 nan 0.000 0.420 13 E N 5.787 125.855 120.200 -0.220 0.000 2.134 13 E HA 0.454 4.815 4.350 0.018 0.000 0.278 13 E C -1.699 174.740 176.600 -0.269 0.000 0.959 13 E CA -0.518 55.801 56.400 -0.136 0.000 0.783 13 E CB 0.962 30.625 29.700 -0.061 0.000 1.095 13 E HN 0.348 nan 8.360 nan 0.000 0.399 14 F N 2.072 122.067 119.950 0.076 0.000 2.436 14 F HA 0.288 4.826 4.527 0.018 0.000 0.340 14 F C 0.329 176.162 175.800 0.055 0.000 1.113 14 F CA -0.598 57.456 58.000 0.090 0.000 1.022 14 F CB 2.204 41.313 39.000 0.181 0.000 1.128 14 F HN 0.199 nan 8.300 nan 0.000 0.466 15 T N 5.201 119.871 114.554 0.193 0.000 2.874 15 T HA 0.311 4.672 4.350 0.018 0.000 0.321 15 T C -2.611 172.141 174.700 0.088 0.000 1.075 15 T CA -1.448 60.716 62.100 0.108 0.000 0.966 15 T CB 0.795 69.695 68.868 0.053 0.000 1.001 15 T HN 0.207 nan 8.240 nan 0.000 0.476 16 P HA 0.286 nan 4.420 nan 0.000 0.277 16 P C -0.189 177.096 177.300 -0.025 0.000 1.240 16 P CA -0.769 62.346 63.100 0.026 0.000 0.798 16 P CB 1.138 32.850 31.700 0.020 0.000 0.979 17 R N 1.498 121.941 120.500 -0.095 0.000 2.490 17 R HA 0.301 4.652 4.340 0.018 0.000 0.280 17 R C -0.654 175.518 176.300 -0.213 0.000 1.077 17 R CA -0.408 55.570 56.100 -0.204 0.000 1.065 17 R CB 0.283 30.360 30.300 -0.371 0.000 1.003 17 R HN 0.236 nan 8.270 nan 0.000 0.470 18 V N 5.999 125.818 119.914 -0.158 0.000 2.385 18 V HA 0.261 4.392 4.120 0.018 0.000 0.269 18 V C -0.438 175.604 176.094 -0.086 0.000 1.043 18 V CA -0.186 62.083 62.300 -0.051 0.000 0.906 18 V CB 0.487 32.310 31.823 -0.001 0.000 0.995 18 V HN 0.559 nan 8.190 nan 0.000 0.467 19 F N 3.168 123.120 119.950 0.004 0.000 2.421 19 F HA 0.764 5.302 4.527 0.018 0.000 0.337 19 F C 0.510 176.313 175.800 0.006 0.000 1.105 19 F CA -0.322 57.679 58.000 0.002 0.000 1.049 19 F CB 1.693 40.692 39.000 -0.002 0.000 1.139 19 F HN 0.551 nan 8.300 nan 0.000 0.479 20 A N 2.557 125.488 122.820 0.186 0.000 2.449 20 A HA 0.778 5.109 4.320 0.018 0.000 0.302 20 A C -1.409 176.229 177.584 0.089 0.000 1.048 20 A CA -0.514 51.589 52.037 0.110 0.000 0.708 20 A CB 1.495 20.538 19.000 0.071 0.000 1.274 20 A HN 0.718 nan 8.150 nan 0.000 0.410 21 D N -0.389 120.048 120.400 0.062 0.000 2.812 21 D HA 0.270 4.921 4.640 0.018 0.000 0.318 21 D C -0.419 175.900 176.300 0.031 0.000 1.234 21 D CA -0.364 53.661 54.000 0.043 0.000 0.989 21 D CB -0.068 40.752 40.800 0.034 0.000 1.442 21 D HN 0.147 nan 8.370 nan 0.000 0.537 22 D N -0.735 119.678 120.400 0.023 0.000 2.263 22 D HA -0.036 4.615 4.640 0.018 0.000 0.208 22 D C 1.665 177.976 176.300 0.017 0.000 0.971 22 D CA 0.791 54.802 54.000 0.018 0.000 0.867 22 D CB 0.109 40.917 40.800 0.014 0.000 0.929 22 D HN 0.322 nan 8.370 nan 0.000 0.492 23 R N -0.330 120.180 120.500 0.016 0.000 2.200 23 R HA 0.253 4.604 4.340 0.018 0.000 0.208 23 R C 1.347 177.659 176.300 0.020 0.000 1.033 23 R CA 0.691 56.800 56.100 0.014 0.000 1.000 23 R CB 0.515 30.819 30.300 0.007 0.000 0.906 23 R HN 0.143 nan 8.270 nan 0.000 0.462 24 G N -0.317 108.500 108.800 0.027 0.000 2.439 24 G HA2 0.117 4.088 3.960 0.018 0.000 0.186 24 G HA3 0.117 4.088 3.960 0.018 0.000 0.186 24 G C -1.750 173.179 174.900 0.048 0.000 1.260 24 G CA -0.971 44.150 45.100 0.034 0.000 1.020 24 G HN -0.003 nan 8.290 nan 0.000 0.470 25 L N -0.203 121.053 121.223 0.056 0.000 2.376 25 L HA 0.893 5.245 4.340 0.018 0.000 0.258 25 L C -1.282 175.639 176.870 0.085 0.000 1.013 25 L CA -0.999 53.889 54.840 0.080 0.000 0.822 25 L CB 2.360 44.465 42.059 0.075 0.000 1.388 25 L HN 0.721 nan 8.230 nan 0.000 0.413 26 L N 3.209 124.512 121.223 0.133 0.000 2.493 26 L HA 0.714 5.065 4.340 0.018 0.000 0.265 26 L C -1.153 175.850 176.870 0.221 0.000 0.954 26 L CA -0.177 54.739 54.840 0.127 0.000 0.844 26 L CB 1.907 43.994 42.059 0.047 0.000 1.302 26 L HN 0.522 nan 8.230 nan 0.000 0.405 27 I N 1.664 122.316 120.570 0.136 0.000 2.892 27 I HA 0.598 4.779 4.170 0.018 0.000 0.306 27 I C -1.431 174.713 176.117 0.046 0.000 1.078 27 I CA -1.019 60.353 61.300 0.120 0.000 1.032 27 I CB 2.378 40.404 38.000 0.043 0.000 1.229 27 I HN 0.509 nan 8.210 nan 0.000 0.435 28 L N 3.816 125.060 121.223 0.035 0.000 2.387 28 L HA 0.420 4.771 4.340 0.018 0.000 0.259 28 L C -2.056 174.758 176.870 -0.093 0.000 1.050 28 L CA -1.288 53.534 54.840 -0.031 0.000 0.922 28 L CB 0.950 43.011 42.059 0.002 0.000 1.280 28 L HN 0.433 nan 8.230 nan 0.000 0.449 29 P HA -0.154 nan 4.420 nan 0.000 0.217 29 P C -0.421 176.894 177.300 0.025 0.000 1.151 29 P CA 1.133 64.119 63.100 -0.190 0.000 0.828 29 P CB 0.114 31.436 31.700 -0.629 0.000 0.788 30 Y N 0.446 120.631 120.300 -0.191 0.000 2.341 30 Y HA 0.471 5.032 4.550 0.019 0.000 0.338 30 Y C -0.776 174.924 175.900 -0.334 0.000 0.965 30 Y CA -0.845 56.993 58.100 -0.436 0.000 1.108 30 Y CB 1.144 39.152 38.460 -0.754 0.000 1.180 30 Y HN -0.174 nan 8.280 nan 0.000 0.458 31 Q N 5.205 124.263 119.800 -1.237 0.000 2.275 31 Q HA 0.157 4.508 4.340 0.018 0.000 0.266 31 Q C 0.355 175.783 176.000 -0.952 0.000 1.002 31 Q CA -0.565 54.738 55.803 -0.834 0.000 0.761 31 Q CB 2.306 30.814 28.738 -0.385 0.000 1.255 31 Q HN 0.938 nan 8.270 nan 0.000 0.446 32 E N 2.743 122.516 120.200 -0.712 0.000 2.085 32 E HA -0.288 4.073 4.350 0.018 0.000 0.194 32 E C 1.361 177.867 176.600 -0.156 0.000 0.994 32 E CA 1.651 57.831 56.400 -0.366 0.000 0.801 32 E CB 0.368 29.995 29.700 -0.120 0.000 0.743 32 E HN 0.718 nan 8.360 nan 0.000 0.453 33 E N -0.223 119.895 120.200 -0.137 0.000 2.051 33 E HA -0.214 4.147 4.350 0.018 0.000 0.192 33 E C 1.945 178.530 176.600 -0.025 0.000 0.991 33 E CA 1.089 57.456 56.400 -0.055 0.000 0.799 33 E CB -0.175 29.497 29.700 -0.047 0.000 0.748 33 E HN 0.346 nan 8.360 nan 0.000 0.449 34 A N 0.449 123.239 122.820 -0.050 0.000 1.902 34 A HA -0.175 4.157 4.320 0.018 0.000 0.217 34 A C 2.009 179.668 177.584 0.125 0.000 1.181 34 A CA 1.274 53.337 52.037 0.043 0.000 0.623 34 A CB -0.883 18.150 19.000 0.055 0.000 0.818 34 A HN 0.501 nan 8.150 nan 0.000 0.443 35 F N 0.575 120.418 119.950 -0.179 0.000 2.102 35 F HA -0.160 4.378 4.527 0.017 0.000 0.298 35 F C 2.294 178.141 175.800 0.078 0.000 1.105 35 F CA 2.010 59.958 58.000 -0.087 0.000 1.239 35 F CB -0.234 38.598 39.000 -0.280 0.000 0.991 35 F HN 0.032 nan 8.300 nan 0.000 0.474 36 V N 0.454 120.458 119.914 0.149 0.000 2.332 36 V HA -0.328 3.803 4.120 0.018 0.000 0.248 36 V C 2.358 178.457 176.094 0.008 0.000 1.055 36 V CA 2.284 64.638 62.300 0.090 0.000 1.038 36 V CB -0.760 31.119 31.823 0.093 0.000 0.651 36 V HN 0.461 nan 8.190 nan 0.000 0.450 37 E N 0.211 120.422 120.200 0.018 0.000 2.077 37 E HA -0.224 4.137 4.350 0.018 0.000 0.193 37 E C 2.158 178.751 176.600 -0.012 0.000 0.989 37 E CA 1.512 57.916 56.400 0.007 0.000 0.800 37 E CB -0.203 29.512 29.700 0.024 0.000 0.746 37 E HN 0.577 nan 8.360 nan 0.000 0.452 38 A N -0.443 122.376 122.820 -0.002 0.000 1.935 38 A HA -0.114 4.217 4.320 0.018 0.000 0.214 38 A C 1.903 179.433 177.584 -0.090 0.000 1.178 38 A CA 1.560 53.578 52.037 -0.032 0.000 0.640 38 A CB -0.479 18.532 19.000 0.019 0.000 0.825 38 A HN 0.456 nan 8.150 nan 0.000 0.447 39 H N -2.209 116.662 119.070 -0.332 0.000 2.516 39 H HA 0.312 4.879 4.556 0.018 0.000 0.284 39 H C 1.372 176.590 175.328 -0.184 0.000 0.999 39 H CA 1.491 57.308 56.048 -0.384 0.000 1.303 39 H CB 0.383 29.576 29.762 -0.949 0.000 1.452 39 H HN 0.532 nan 8.280 nan 0.000 0.530 40 G N -1.278 107.408 108.800 -0.191 0.000 2.195 40 G HA2 -0.064 3.907 3.960 0.018 0.000 0.224 40 G HA3 -0.064 3.907 3.960 0.018 0.000 0.224 40 G C 0.559 175.427 174.900 -0.054 0.000 0.990 40 G CA 0.079 45.091 45.100 -0.147 0.000 0.639 40 G HN 0.938 nan 8.290 nan 0.000 0.514 41 G N -0.698 108.142 108.800 0.066 0.000 2.608 41 G HA2 0.792 4.763 3.960 0.018 0.000 0.291 41 G HA3 0.792 4.763 3.960 0.018 0.000 0.291 41 G C -3.254 171.866 174.900 0.367 0.000 1.425 41 G CA -0.117 45.090 45.100 0.179 0.000 0.787 41 G HN 0.290 nan 8.290 nan 0.000 0.484 42 P HA 0.368 nan 4.420 nan 0.000 0.276 42 P C -0.067 177.317 177.300 0.140 0.000 1.261 42 P CA -0.590 62.661 63.100 0.252 0.000 0.800 42 P CB 1.184 32.941 31.700 0.096 0.000 1.066 43 L N 1.577 122.604 121.223 -0.327 0.000 2.506 43 L HA 0.079 4.430 4.340 0.018 0.000 0.281 43 L C 0.464 177.047 176.870 -0.479 0.000 1.228 43 L CA 0.071 54.385 54.840 -0.876 0.000 0.850 43 L CB -0.821 40.296 42.059 -1.571 0.000 1.110 43 L HN 0.247 nan 8.230 nan 0.000 0.496 44 F N 1.696 121.571 119.950 -0.126 0.000 2.650 44 F HA 0.121 4.660 4.527 0.020 0.000 0.355 44 F C 0.754 176.495 175.800 -0.098 0.000 1.163 44 F CA -0.631 57.342 58.000 -0.046 0.000 1.374 44 F CB -0.143 38.867 39.000 0.016 0.000 1.065 44 F HN 0.556 nan 8.300 nan 0.000 0.616 45 R N 1.776 122.384 120.500 0.181 0.000 2.538 45 R HA 0.256 4.607 4.340 0.018 0.000 0.282 45 R C -1.243 175.202 176.300 0.242 0.000 1.009 45 R CA -0.322 55.848 56.100 0.116 0.000 1.063 45 R CB 0.289 30.641 30.300 0.087 0.000 0.945 45 R HN 0.697 nan 8.270 nan 0.000 0.414 46 V N 5.702 125.702 119.914 0.144 0.000 2.408 46 V HA 0.137 4.268 4.120 0.018 0.000 0.267 46 V C 1.042 177.199 176.094 0.104 0.000 1.047 46 V CA 0.464 62.873 62.300 0.183 0.000 0.937 46 V CB 0.818 32.688 31.823 0.078 0.000 0.999 46 V HN 1.026 nan 8.190 nan 0.000 0.472 47 A N 4.288 127.162 122.820 0.090 0.000 2.030 47 A HA 0.197 4.528 4.320 0.018 0.000 0.215 47 A C 0.811 178.420 177.584 0.042 0.000 1.164 47 A CA 0.553 52.617 52.037 0.045 0.000 0.697 47 A CB 0.206 19.215 19.000 0.016 0.000 0.827 47 A HN 0.752 nan 8.150 nan 0.000 0.457 48 Q N -0.915 118.919 119.800 0.057 0.000 2.479 48 Q HA 0.436 4.788 4.340 0.018 0.000 0.276 48 Q C -1.352 174.696 176.000 0.080 0.000 0.989 48 Q CA -0.235 55.599 55.803 0.052 0.000 0.864 48 Q CB 1.547 30.307 28.738 0.036 0.000 1.444 48 Q HN 0.341 nan 8.270 nan 0.000 0.388 49 T N -0.005 114.597 114.554 0.080 0.000 2.942 49 T HA 0.818 5.179 4.350 0.018 0.000 0.289 49 T C -0.247 174.513 174.700 0.101 0.000 1.044 49 T CA -0.667 61.504 62.100 0.118 0.000 1.023 49 T CB 1.047 69.992 68.868 0.127 0.000 1.123 49 T HN 0.492 nan 8.240 nan 0.000 0.512 50 I N 0.985 121.647 120.570 0.154 0.000 2.545 50 I HA 0.369 4.550 4.170 0.018 0.000 0.292 50 I C -0.976 175.291 176.117 0.250 0.000 1.040 50 I CA -0.976 60.406 61.300 0.136 0.000 1.068 50 I CB 2.307 40.298 38.000 -0.014 0.000 1.251 50 I HN 0.875 nan 8.210 nan 0.000 0.424 51 H N 4.186 123.310 119.070 0.091 0.000 2.762 51 H HA 0.454 5.021 4.556 0.019 0.000 0.310 51 H C -1.064 174.308 175.328 0.073 0.000 1.004 51 H CA -0.236 55.859 56.048 0.078 0.000 1.267 51 H CB 1.315 31.102 29.762 0.042 0.000 1.437 51 H HN 0.503 nan 8.280 nan 0.000 0.498 52 S N 5.771 121.488 115.700 0.029 0.000 2.449 52 S HA 0.421 4.902 4.470 0.018 0.000 0.310 52 S C -0.615 173.978 174.600 -0.012 0.000 1.096 52 S CA -0.913 57.343 58.200 0.093 0.000 1.095 52 S CB 0.608 63.937 63.200 0.216 0.000 1.007 52 S HN 0.754 nan 8.310 nan 0.000 0.474 53 M N 4.124 123.760 119.600 0.059 0.000 2.383 53 M HA 0.567 5.058 4.480 0.018 0.000 0.325 53 M C -1.295 175.055 176.300 0.084 0.000 1.092 53 M CA -0.194 55.129 55.300 0.039 0.000 0.961 53 M CB 1.747 34.392 32.600 0.074 0.000 1.672 53 M HN 0.690 nan 8.290 nan 0.000 0.438 54 S N 3.125 118.877 115.700 0.087 0.000 2.536 54 S HA 0.505 4.986 4.470 0.018 0.000 0.287 54 S C -1.130 173.508 174.600 0.064 0.000 1.101 54 S CA -0.998 57.261 58.200 0.099 0.000 0.950 54 S CB 2.144 65.453 63.200 0.182 0.000 1.056 54 S HN 0.649 nan 8.310 nan 0.000 0.481 55 K N 1.129 121.554 120.400 0.042 0.000 2.276 55 K HA 0.206 4.538 4.320 0.018 0.000 0.259 55 K C 0.461 177.077 176.600 0.025 0.000 1.001 55 K CA -0.420 55.883 56.287 0.027 0.000 0.927 55 K CB 0.509 33.018 32.500 0.014 0.000 0.969 55 K HN 0.454 nan 8.250 nan 0.000 0.490 56 R N 0.323 120.835 120.500 0.019 0.000 2.585 56 R HA -0.040 4.312 4.340 0.018 0.000 0.275 56 R C 0.697 176.998 176.300 0.001 0.000 1.018 56 R CA 1.435 57.543 56.100 0.015 0.000 1.072 56 R CB -0.116 30.190 30.300 0.010 0.000 0.953 56 R HN 0.882 nan 8.270 nan 0.000 0.419 57 G N 2.266 111.063 108.800 -0.005 0.000 2.199 57 G HA2 -0.268 3.703 3.960 0.018 0.000 0.254 57 G HA3 -0.268 3.703 3.960 0.018 0.000 0.254 57 G C 0.032 174.903 174.900 -0.048 0.000 0.982 57 G CA 0.065 45.150 45.100 -0.025 0.000 0.632 57 G HN 0.565 nan 8.290 nan 0.000 0.529 58 V N 0.976 120.863 119.914 -0.046 0.000 2.655 58 V HA 0.389 4.520 4.120 0.018 0.000 0.300 58 V C 0.798 176.786 176.094 -0.177 0.000 1.044 58 V CA 0.219 62.465 62.300 -0.091 0.000 1.095 58 V CB 1.633 33.417 31.823 -0.065 0.000 0.952 58 V HN 0.388 nan 8.190 nan 0.000 0.485 59 V N 6.793 126.573 119.914 -0.224 0.000 2.407 59 V HA 0.501 4.632 4.120 0.018 0.000 0.291 59 V C 0.019 175.876 176.094 -0.395 0.000 1.018 59 V CA -0.799 61.308 62.300 -0.322 0.000 0.842 59 V CB 1.525 33.211 31.823 -0.229 0.000 0.996 59 V HN 0.811 nan 8.190 nan 0.000 0.426 60 R N 3.169 123.279 120.500 -0.651 0.000 2.445 60 R HA 0.815 5.166 4.340 0.018 0.000 0.308 60 R C 0.363 176.265 176.300 -0.662 0.000 0.961 60 R CA -0.128 55.631 56.100 -0.569 0.000 0.862 60 R CB 1.974 31.893 30.300 -0.635 0.000 1.144 60 R HN 1.076 nan 8.270 nan 0.000 0.447 61 G N 2.205 110.520 108.800 -0.809 0.000 2.343 61 G HA2 -0.070 3.901 3.960 0.018 0.000 0.465 61 G HA3 -0.070 3.901 3.960 0.018 0.000 0.465 61 G C -0.915 173.716 174.900 -0.448 0.000 1.282 61 G CA -1.134 43.390 45.100 -0.961 0.000 0.996 61 G HN 0.435 nan 8.290 nan 0.000 0.521 62 I N 1.319 121.742 120.570 -0.246 0.000 2.441 62 I HA 0.319 4.500 4.170 0.018 0.000 0.287 62 I C 0.497 176.617 176.117 0.004 0.000 1.049 62 I CA -0.195 61.003 61.300 -0.171 0.000 1.381 62 I CB 0.654 38.627 38.000 -0.044 0.000 1.409 62 I HN 0.430 nan 8.210 nan 0.000 0.523 63 H N 5.710 124.858 119.070 0.129 0.000 2.469 63 H HA 0.546 5.111 4.556 0.015 0.000 0.342 63 H C -1.147 174.339 175.328 0.263 0.000 1.115 63 H CA -0.725 55.413 56.048 0.152 0.000 1.204 63 H CB 1.678 31.512 29.762 0.120 0.000 1.492 63 H HN 0.567 nan 8.280 nan 0.000 0.499 64 Y N -1.069 119.329 120.300 0.163 0.000 2.625 64 Y HA 0.532 5.086 4.550 0.008 0.000 0.338 64 Y C -1.245 174.663 175.900 0.013 0.000 1.123 64 Y CA -1.178 56.974 58.100 0.087 0.000 1.046 64 Y CB 1.173 39.679 38.460 0.078 0.000 1.299 64 Y HN 0.384 nan 8.280 nan 0.000 0.464 65 T N 2.284 116.872 114.554 0.057 0.000 2.829 65 T HA 0.422 4.783 4.350 0.018 0.000 0.282 65 T C -0.398 174.309 174.700 0.013 0.000 0.990 65 T CA -0.686 61.359 62.100 -0.091 0.000 1.028 65 T CB 1.501 70.329 68.868 -0.066 0.000 0.951 65 T HN 0.628 nan 8.240 nan 0.000 0.460 66 V N 3.947 123.809 119.914 -0.087 0.000 2.644 66 V HA 0.117 4.248 4.120 0.018 0.000 0.305 66 V C 0.655 176.773 176.094 0.039 0.000 1.053 66 V CA 0.518 62.825 62.300 0.011 0.000 1.186 66 V CB 0.186 31.982 31.823 -0.045 0.000 0.895 66 V HN 1.007 nan 8.190 nan 0.000 0.490 67 T N 7.028 121.631 114.554 0.083 0.000 2.890 67 T HA 0.426 4.787 4.350 0.018 0.000 0.295 67 T C -2.295 172.435 174.700 0.051 0.000 0.993 67 T CA -0.789 61.350 62.100 0.065 0.000 0.979 67 T CB 1.729 70.652 68.868 0.092 0.000 0.967 67 T HN 0.616 nan 8.240 nan 0.000 0.441 68 P HA 0.223 nan 4.420 nan 0.000 0.270 68 P C -2.014 175.290 177.300 0.006 0.000 1.223 68 P CA -1.207 61.904 63.100 0.018 0.000 0.785 68 P CB 0.664 32.372 31.700 0.013 0.000 0.923 69 P HA 0.017 nan 4.420 nan 0.000 0.224 69 P C 0.776 178.072 177.300 -0.006 0.000 1.157 69 P CA 1.060 64.155 63.100 -0.009 0.000 0.799 69 P CB -0.149 31.537 31.700 -0.024 0.000 0.809 70 G N -0.546 108.250 108.800 -0.007 0.000 2.819 70 G HA2 -0.082 3.889 3.960 0.018 0.000 0.682 70 G HA3 -0.082 3.889 3.960 0.018 0.000 0.682 70 G C -0.847 174.030 174.900 -0.037 0.000 1.481 70 G CA -0.341 44.760 45.100 0.001 0.000 0.904 70 G HN 0.328 nan 8.290 nan 0.000 0.563 71 T N 0.394 114.922 114.554 -0.043 0.000 2.971 71 T HA 0.788 5.149 4.350 0.018 0.000 0.304 71 T C 0.324 174.951 174.700 -0.122 0.000 1.038 71 T CA 0.433 62.468 62.100 -0.109 0.000 1.007 71 T CB 1.759 70.566 68.868 -0.102 0.000 1.055 71 T HN 1.971 nan 8.240 nan 0.000 0.451 72 A N 3.188 125.859 122.820 -0.248 0.000 2.306 72 A HA 0.901 5.232 4.320 0.018 0.000 0.330 72 A C -0.372 176.992 177.584 -0.368 0.000 1.146 72 A CA -0.697 51.196 52.037 -0.240 0.000 0.827 72 A CB 0.824 19.795 19.000 -0.049 0.000 1.178 72 A HN 0.776 nan 8.150 nan 0.000 0.490 73 K N -0.328 120.042 120.400 -0.051 0.000 2.512 73 K HA 0.506 4.837 4.320 0.018 0.000 0.263 73 K C -2.100 174.756 176.600 0.427 0.000 0.966 73 K CA -0.495 55.898 56.287 0.177 0.000 0.851 73 K CB 2.448 35.018 32.500 0.116 0.000 1.395 73 K HN 0.645 nan 8.250 nan 0.000 0.440 74 Y N 0.973 121.493 120.300 0.366 0.000 2.331 74 Y HA 0.491 5.052 4.550 0.019 0.000 0.326 74 Y C -1.622 174.366 175.900 0.147 0.000 1.020 74 Y CA -0.799 57.458 58.100 0.262 0.000 1.136 74 Y CB 1.605 40.157 38.460 0.153 0.000 1.157 74 Y HN 0.352 nan 8.280 nan 0.000 0.444 75 V N 8.294 128.108 119.914 -0.167 0.000 2.789 75 V HA 0.710 4.841 4.120 0.018 0.000 0.311 75 V C -1.868 174.142 176.094 -0.141 0.000 1.073 75 V CA -0.588 61.554 62.300 -0.263 0.000 0.921 75 V CB 1.935 33.389 31.823 -0.615 0.000 1.009 75 V HN 0.756 nan 8.190 nan 0.000 0.426 76 Y N 3.679 123.822 120.300 -0.261 0.000 2.625 76 Y HA 0.720 5.281 4.550 0.019 0.000 0.338 76 Y C -0.695 175.084 175.900 -0.202 0.000 1.123 76 Y CA -1.166 56.829 58.100 -0.175 0.000 1.046 76 Y CB 1.288 39.717 38.460 -0.051 0.000 1.299 76 Y HN 0.705 nan 8.280 nan 0.000 0.464 77 C N 3.299 122.381 119.300 -0.364 0.000 2.225 77 C HA 0.756 5.227 4.460 0.018 0.000 0.328 77 C C 1.262 175.995 174.990 -0.429 0.000 1.187 77 C CA 0.335 59.102 59.018 -0.419 0.000 1.665 77 C CB -0.934 26.680 27.740 -0.211 0.000 2.253 77 C HN 0.971 nan 8.230 nan 0.000 0.497 78 A N 5.643 128.094 122.820 -0.615 0.000 2.218 78 A HA 0.305 4.636 4.320 0.018 0.000 0.209 78 A C 0.951 178.468 177.584 -0.111 0.000 1.168 78 A CA 0.402 52.236 52.037 -0.338 0.000 0.804 78 A CB 0.035 18.821 19.000 -0.356 0.000 0.834 78 A HN 0.876 nan 8.150 nan 0.000 0.482 79 R N -2.571 117.850 120.500 -0.131 0.000 2.644 79 R HA 0.464 4.815 4.340 0.018 0.000 0.257 79 R C 0.273 176.536 176.300 -0.062 0.000 1.082 79 R CA 0.194 56.259 56.100 -0.058 0.000 0.927 79 R CB 0.468 30.742 30.300 -0.043 0.000 1.258 79 R HN 1.069 nan 8.270 nan 0.000 0.459 80 G N 2.808 111.593 108.800 -0.026 0.000 2.525 80 G HA2 -0.256 3.715 3.960 0.018 0.000 0.248 80 G HA3 -0.256 3.715 3.960 0.018 0.000 0.248 80 G C -1.133 173.755 174.900 -0.020 0.000 1.238 80 G CA 0.295 45.384 45.100 -0.018 0.000 0.926 80 G HN 0.682 nan 8.290 nan 0.000 0.574 81 K N -0.417 119.974 120.400 -0.015 0.000 2.550 81 K HA 0.667 4.998 4.320 0.018 0.000 0.252 81 K C -0.641 175.961 176.600 0.002 0.000 0.943 81 K CA -0.060 56.223 56.287 -0.006 0.000 0.806 81 K CB 1.447 33.952 32.500 0.009 0.000 1.289 81 K HN 1.785 nan 8.250 nan 0.000 0.435 82 A N 3.232 126.048 122.820 -0.006 0.000 2.498 82 A HA 0.709 5.040 4.320 0.018 0.000 0.298 82 A C -1.477 176.132 177.584 0.042 0.000 1.075 82 A CA -0.781 51.273 52.037 0.028 0.000 0.714 82 A CB 1.646 20.613 19.000 -0.055 0.000 1.299 82 A HN 0.668 nan 8.150 nan 0.000 0.407 83 M N 1.959 121.606 119.600 0.079 0.000 2.069 83 M HA 0.375 4.866 4.480 0.018 0.000 0.349 83 M C -0.880 175.482 176.300 0.103 0.000 1.194 83 M CA -0.528 54.815 55.300 0.071 0.000 1.081 83 M CB 0.107 32.735 32.600 0.047 0.000 1.500 83 M HN 0.680 nan 8.290 nan 0.000 0.438 84 D N 4.348 124.807 120.400 0.098 0.000 2.210 84 D HA 0.553 5.204 4.640 0.018 0.000 0.249 84 D C -1.142 175.246 176.300 0.147 0.000 1.078 84 D CA 0.056 54.141 54.000 0.142 0.000 0.875 84 D CB 0.761 41.635 40.800 0.122 0.000 1.175 84 D HN 0.633 nan 8.370 nan 0.000 0.440 85 I N 3.452 124.109 120.570 0.145 0.000 2.466 85 I HA 0.288 4.469 4.170 0.018 0.000 0.289 85 I C -0.820 175.419 176.117 0.204 0.000 1.026 85 I CA -1.231 60.144 61.300 0.125 0.000 1.078 85 I CB 2.067 40.032 38.000 -0.059 0.000 1.249 85 I HN 0.122 nan 8.210 nan 0.000 0.429 86 V N 7.850 127.899 119.914 0.225 0.000 2.459 86 V HA 0.592 4.723 4.120 0.018 0.000 0.295 86 V C -0.791 175.420 176.094 0.196 0.000 1.029 86 V CA -0.342 62.083 62.300 0.208 0.000 0.874 86 V CB 1.711 33.635 31.823 0.168 0.000 0.985 86 V HN 0.527 nan 8.190 nan 0.000 0.438 87 I N 5.769 126.424 120.570 0.141 0.000 2.418 87 I HA 0.434 4.615 4.170 0.018 0.000 0.287 87 I C -0.387 175.755 176.117 0.041 0.000 1.008 87 I CA -0.303 61.057 61.300 0.102 0.000 1.104 87 I CB 1.714 39.733 38.000 0.031 0.000 1.264 87 I HN 0.465 nan 8.210 nan 0.000 0.438 88 D N 6.772 127.174 120.400 0.004 0.000 2.374 88 D HA 0.229 4.880 4.640 0.018 0.000 0.240 88 D C 0.779 176.998 176.300 -0.135 0.000 1.229 88 D CA -0.019 53.971 54.000 -0.016 0.000 0.895 88 D CB 0.738 41.541 40.800 0.004 0.000 1.046 88 D HN 0.591 nan 8.370 nan 0.000 0.498 89 I N 0.419 120.960 120.570 -0.048 0.000 3.941 89 I HA 0.297 4.478 4.170 0.018 0.000 0.335 89 I C 0.108 176.369 176.117 0.241 0.000 1.402 89 I CA -0.600 60.679 61.300 -0.034 0.000 1.112 89 I CB 0.195 38.089 38.000 -0.177 0.000 1.043 89 I HN -0.137 nan 8.210 nan 0.000 0.395 90 R N 1.860 122.544 120.500 0.308 0.000 2.220 90 R HA 0.431 4.783 4.340 0.018 0.000 0.340 90 R C -0.385 176.088 176.300 0.288 0.000 1.076 90 R CA -0.562 55.715 56.100 0.296 0.000 0.920 90 R CB 1.424 31.928 30.300 0.340 0.000 1.062 90 R HN 0.120 nan 8.270 nan 0.000 0.469 91 V N 3.117 123.081 119.914 0.083 0.000 2.540 91 V HA 0.077 4.208 4.120 0.018 0.000 0.297 91 V C 1.511 177.530 176.094 -0.126 0.000 1.024 91 V CA 1.581 63.725 62.300 -0.260 0.000 1.105 91 V CB 0.794 32.487 31.823 -0.215 0.000 0.938 91 V HN 1.152 nan 8.190 nan 0.000 0.482 92 G N 3.608 112.262 108.800 -0.244 0.000 2.175 92 G HA2 -0.252 3.719 3.960 0.018 0.000 0.244 92 G HA3 -0.252 3.719 3.960 0.018 0.000 0.244 92 G C 0.475 175.220 174.900 -0.259 0.000 0.982 92 G CA 0.247 45.267 45.100 -0.134 0.000 0.641 92 G HN 1.052 nan 8.290 nan 0.000 0.527 93 S N 1.365 116.862 115.700 -0.339 0.000 2.576 93 S HA 0.503 4.984 4.470 0.018 0.000 0.276 93 S C 0.071 174.424 174.600 -0.411 0.000 1.339 93 S CA -0.287 57.428 58.200 -0.809 0.000 1.039 93 S CB 1.267 64.263 63.200 -0.341 0.000 0.902 93 S HN 0.170 nan 8.310 nan 0.000 0.516 94 P HA 0.002 nan 4.420 nan 0.000 0.230 94 P C 0.636 177.885 177.300 -0.086 0.000 1.158 94 P CA 0.936 63.931 63.100 -0.176 0.000 0.769 94 P CB -0.313 31.309 31.700 -0.131 0.000 0.807 95 T N -5.279 109.230 114.554 -0.075 0.000 3.252 95 T HA 0.207 4.568 4.350 0.018 0.000 0.286 95 T C 0.064 174.772 174.700 0.013 0.000 1.013 95 T CA -0.793 61.294 62.100 -0.022 0.000 0.914 95 T CB -1.151 67.706 68.868 -0.019 0.000 1.131 95 T HN -0.179 nan 8.240 nan 0.000 0.529 96 F N 2.847 122.740 119.950 -0.095 0.000 2.623 96 F HA 0.364 4.897 4.527 0.010 0.000 0.386 96 F C 1.538 177.322 175.800 -0.027 0.000 1.068 96 F CA 1.558 59.523 58.000 -0.059 0.000 1.265 96 F CB -0.111 38.847 39.000 -0.070 0.000 1.026 96 F HN 0.489 nan 8.300 nan 0.000 0.568 97 G N 3.582 111.859 108.800 -0.871 0.000 2.225 97 G HA2 -0.282 3.689 3.960 0.018 0.000 0.254 97 G HA3 -0.282 3.689 3.960 0.018 0.000 0.254 97 G C 0.287 175.059 174.900 -0.212 0.000 0.988 97 G CA 0.250 44.982 45.100 -0.612 0.000 0.625 97 G HN 0.727 nan 8.290 nan 0.000 0.527 98 Q N -0.103 119.610 119.800 -0.146 0.000 2.312 98 Q HA 0.557 4.908 4.340 0.018 0.000 0.236 98 Q C 0.436 176.454 176.000 0.030 0.000 0.965 98 Q CA -0.170 55.573 55.803 -0.101 0.000 0.894 98 Q CB 0.904 29.572 28.738 -0.116 0.000 1.225 98 Q HN 0.658 nan 8.270 nan 0.000 0.478 99 W N 0.092 121.353 121.300 -0.065 0.000 2.992 99 W HA 0.709 5.380 4.660 0.019 0.000 0.342 99 W C -1.279 175.228 176.519 -0.019 0.000 1.176 99 W CA -0.735 56.586 57.345 -0.040 0.000 1.118 99 W CB 1.193 30.628 29.460 -0.042 0.000 1.457 99 W HN 0.497 nan 8.180 nan 0.000 0.573 100 D N 0.245 120.853 120.400 0.346 0.000 2.596 100 D HA 0.488 5.139 4.640 0.018 0.000 0.234 100 D C -1.352 175.181 176.300 0.388 0.000 1.181 100 D CA -0.212 53.913 54.000 0.210 0.000 0.856 100 D CB 2.687 43.527 40.800 0.067 0.000 1.498 100 D HN 0.442 nan 8.370 nan 0.000 0.446 101 S N -0.088 115.795 115.700 0.304 0.000 2.536 101 S HA 0.790 5.271 4.470 0.018 0.000 0.287 101 S C -1.221 173.468 174.600 0.148 0.000 1.101 101 S CA -0.655 57.702 58.200 0.263 0.000 0.950 101 S CB 1.642 65.043 63.200 0.336 0.000 1.056 101 S HN 0.188 nan 8.310 nan 0.000 0.481 102 V N 2.985 122.970 119.914 0.117 0.000 2.525 102 V HA 0.457 4.588 4.120 0.018 0.000 0.299 102 V C -0.686 175.447 176.094 0.066 0.000 1.034 102 V CA -0.740 61.607 62.300 0.078 0.000 0.863 102 V CB 1.502 33.363 31.823 0.063 0.000 0.999 102 V HN 0.945 nan 8.190 nan 0.000 0.423 103 L N 6.454 127.710 121.223 0.054 0.000 2.361 103 L HA 0.500 4.851 4.340 0.018 0.000 0.278 103 L C -0.144 176.746 176.870 0.033 0.000 1.113 103 L CA 0.686 55.551 54.840 0.043 0.000 0.849 103 L CB 0.560 42.643 42.059 0.040 0.000 1.155 103 L HN 0.646 nan 8.230 nan 0.000 0.452 104 M N 5.672 125.284 119.600 0.021 0.000 2.072 104 M HA 0.356 4.848 4.480 0.018 0.000 0.331 104 M C -1.080 175.224 176.300 0.007 0.000 1.004 104 M CA -0.643 54.664 55.300 0.012 0.000 0.952 104 M CB 1.131 33.716 32.600 -0.024 0.000 1.511 104 M HN 0.694 nan 8.290 nan 0.000 0.422 105 D N 1.246 121.660 120.400 0.023 0.000 2.614 105 D HA 0.266 4.917 4.640 0.018 0.000 0.264 105 D C 0.132 176.454 176.300 0.035 0.000 1.092 105 D CA -0.548 53.464 54.000 0.021 0.000 1.071 105 D CB 0.886 41.698 40.800 0.021 0.000 1.443 105 D HN 0.251 nan 8.370 nan 0.000 0.528 106 Q N -0.879 118.940 119.800 0.032 0.000 2.424 106 Q HA 0.004 4.355 4.340 0.018 0.000 0.204 106 Q C 1.347 177.373 176.000 0.043 0.000 0.933 106 Q CA 0.817 56.647 55.803 0.044 0.000 0.929 106 Q CB 0.104 28.865 28.738 0.037 0.000 1.037 106 Q HN 0.591 nan 8.270 nan 0.000 0.511 107 Q N 0.979 120.799 119.800 0.033 0.000 2.165 107 Q HA -0.017 4.334 4.340 0.018 0.000 0.197 107 Q C -0.206 175.810 176.000 0.026 0.000 0.952 107 Q CA 1.080 56.900 55.803 0.027 0.000 0.848 107 Q CB 0.663 29.413 28.738 0.021 0.000 0.931 107 Q HN 0.096 nan 8.270 nan 0.000 0.470 108 D N 1.166 121.583 120.400 0.028 0.000 2.502 108 D HA 0.266 4.918 4.640 0.018 0.000 0.301 108 D C -2.523 173.801 176.300 0.040 0.000 1.202 108 D CA -1.381 52.635 54.000 0.026 0.000 0.878 108 D CB 1.357 42.168 40.800 0.018 0.000 1.062 108 D HN 0.142 nan 8.370 nan 0.000 0.499 109 P HA 0.080 nan 4.420 nan 0.000 0.267 109 P C -0.212 177.136 177.300 0.080 0.000 1.200 109 P CA 0.207 63.357 63.100 0.083 0.000 0.772 109 P CB 0.948 32.709 31.700 0.101 0.000 0.855 110 R N 1.345 121.903 120.500 0.096 0.000 2.673 110 R HA 0.776 5.127 4.340 0.018 0.000 0.281 110 R C -1.039 175.330 176.300 0.115 0.000 0.991 110 R CA -0.910 55.248 56.100 0.097 0.000 0.896 110 R CB 2.495 32.836 30.300 0.067 0.000 1.201 110 R HN 0.459 nan 8.270 nan 0.000 0.457 111 A N 1.968 124.864 122.820 0.126 0.000 2.337 111 A HA 0.780 5.111 4.320 0.018 0.000 0.331 111 A C -0.870 176.712 177.584 -0.003 0.000 1.137 111 A CA -0.638 51.423 52.037 0.040 0.000 0.807 111 A CB 1.634 20.645 19.000 0.019 0.000 1.250 111 A HN 0.361 nan 8.150 nan 0.000 0.468 112 V N 1.165 120.976 119.914 -0.172 0.000 2.588 112 V HA 0.294 4.425 4.120 0.018 0.000 0.304 112 V C -1.148 174.878 176.094 -0.114 0.000 1.042 112 V CA -0.446 61.818 62.300 -0.062 0.000 0.877 112 V CB 1.616 33.423 31.823 -0.027 0.000 0.996 112 V HN 0.835 nan 8.190 nan 0.000 0.425 113 Y N 5.393 125.746 120.300 0.088 0.000 2.350 113 Y HA 0.647 5.210 4.550 0.021 0.000 0.340 113 Y C -0.488 175.541 175.900 0.215 0.000 1.006 113 Y CA -0.485 57.793 58.100 0.297 0.000 1.166 113 Y CB 0.999 39.861 38.460 0.669 0.000 1.168 113 Y HN 0.532 nan 8.280 nan 0.000 0.502 114 L N 9.925 130.861 121.223 -0.479 0.000 2.276 114 L HA 0.437 4.788 4.340 0.018 0.000 0.286 114 L C -2.283 174.220 176.870 -0.612 0.000 1.024 114 L CA -2.232 52.379 54.840 -0.380 0.000 0.826 114 L CB 1.020 42.966 42.059 -0.188 0.000 1.211 114 L HN 0.560 nan 8.230 nan 0.000 0.422 115 P HA 0.002 nan 4.420 nan 0.000 0.271 115 P C -0.184 177.103 177.300 -0.021 0.000 1.233 115 P CA -0.370 62.656 63.100 -0.122 0.000 0.789 115 P CB 0.475 32.259 31.700 0.140 0.000 0.951 116 V N 1.382 121.335 119.914 0.064 0.000 2.720 116 V HA 0.177 4.308 4.120 0.018 0.000 0.307 116 V C 1.777 177.918 176.094 0.079 0.000 1.071 116 V CA 2.117 64.451 62.300 0.058 0.000 1.199 116 V CB -0.701 31.166 31.823 0.073 0.000 0.900 116 V HN 1.056 nan 8.190 nan 0.000 0.494 117 G N 2.881 111.733 108.800 0.086 0.000 2.217 117 G HA2 -0.178 3.793 3.960 0.018 0.000 0.246 117 G HA3 -0.178 3.793 3.960 0.018 0.000 0.246 117 G C 0.151 175.116 174.900 0.108 0.000 0.990 117 G CA 0.192 45.358 45.100 0.111 0.000 0.627 117 G HN 1.600 nan 8.290 nan 0.000 0.522 118 V N -0.424 119.551 119.914 0.102 0.000 3.036 118 V HA 0.912 5.043 4.120 0.018 0.000 0.308 118 V C 0.964 177.131 176.094 0.121 0.000 1.070 118 V CA 0.012 62.369 62.300 0.095 0.000 1.056 118 V CB 1.491 33.369 31.823 0.092 0.000 1.084 118 V HN 1.297 nan 8.190 nan 0.000 0.471 119 G N 0.445 109.307 108.800 0.105 0.000 2.437 119 G HA2 0.527 4.499 3.960 0.018 0.000 0.319 119 G HA3 0.527 4.499 3.960 0.018 0.000 0.319 119 G C -0.958 174.073 174.900 0.218 0.000 1.158 119 G CA -0.515 44.682 45.100 0.163 0.000 0.899 119 G HN 1.165 nan 8.290 nan 0.000 0.502 120 H N -0.131 119.010 119.070 0.119 0.000 2.679 120 H HA 0.637 5.204 4.556 0.019 0.000 0.360 120 H C -0.932 174.428 175.328 0.053 0.000 1.105 120 H CA -0.565 55.556 56.048 0.122 0.000 1.196 120 H CB 2.008 31.895 29.762 0.208 0.000 1.636 120 H HN 0.767 nan 8.280 nan 0.000 0.531 121 A N 3.891 126.500 122.820 -0.352 0.000 2.566 121 A HA 0.664 4.996 4.320 0.018 0.000 0.292 121 A C -1.844 175.543 177.584 -0.329 0.000 1.112 121 A CA -0.587 51.196 52.037 -0.424 0.000 0.707 121 A CB 1.697 20.511 19.000 -0.310 0.000 1.302 121 A HN 0.615 nan 8.150 nan 0.000 0.409 122 F N -1.147 118.588 119.950 -0.360 0.000 2.668 122 F HA 0.757 5.298 4.527 0.022 0.000 0.309 122 F C -1.431 174.278 175.800 -0.152 0.000 1.117 122 F CA -1.201 56.670 58.000 -0.215 0.000 0.951 122 F CB 1.377 40.284 39.000 -0.155 0.000 1.323 122 F HN 0.669 nan 8.300 nan 0.000 0.451 123 V N 2.366 122.316 119.914 0.061 0.000 2.540 123 V HA 0.857 4.988 4.120 0.018 0.000 0.302 123 V C -0.455 175.739 176.094 0.166 0.000 1.035 123 V CA -0.447 61.849 62.300 -0.006 0.000 0.873 123 V CB 1.189 32.982 31.823 -0.051 0.000 0.992 123 V HN 1.371 nan 8.190 nan 0.000 0.428 124 A N 6.492 129.397 122.820 0.141 0.000 2.354 124 A HA 0.552 4.883 4.320 0.018 0.000 0.281 124 A C 0.560 178.183 177.584 0.064 0.000 1.174 124 A CA -0.256 51.871 52.037 0.150 0.000 0.828 124 A CB 0.332 19.424 19.000 0.153 0.000 1.099 124 A HN 0.999 nan 8.150 nan 0.000 0.516 125 L N 1.205 122.459 121.223 0.052 0.000 2.554 125 L HA 0.207 4.559 4.340 0.018 0.000 0.225 125 L C 0.551 177.434 176.870 0.022 0.000 1.104 125 L CA 0.633 55.491 54.840 0.029 0.000 0.866 125 L CB -0.056 42.019 42.059 0.026 0.000 1.047 125 L HN 0.716 nan 8.230 nan 0.000 0.468 126 E N -0.631 119.583 120.200 0.024 0.000 2.367 126 E HA 0.230 4.592 4.350 0.018 0.000 0.273 126 E C -1.168 175.445 176.600 0.021 0.000 0.903 126 E CA -0.892 55.519 56.400 0.018 0.000 0.764 126 E CB 2.034 31.742 29.700 0.014 0.000 1.252 126 E HN -0.052 nan 8.360 nan 0.000 0.446 127 D N 1.541 121.952 120.400 0.018 0.000 2.400 127 D HA -0.019 4.632 4.640 0.018 0.000 0.238 127 D C -0.219 176.092 176.300 0.019 0.000 1.157 127 D CA 0.876 54.888 54.000 0.020 0.000 0.889 127 D CB 0.396 41.206 40.800 0.016 0.000 1.199 127 D HN 0.446 nan 8.370 nan 0.000 0.436 128 D N 0.046 120.459 120.400 0.023 0.000 2.870 128 D HA -0.144 4.507 4.640 0.018 0.000 0.228 128 D C -0.469 175.833 176.300 0.002 0.000 1.147 128 D CA 0.809 54.821 54.000 0.020 0.000 0.757 128 D CB -1.782 39.031 40.800 0.021 0.000 1.091 128 D HN 0.234 nan 8.370 nan 0.000 0.429 129 T N 0.457 115.014 114.554 0.004 0.000 2.761 129 T HA 0.396 4.757 4.350 0.018 0.000 0.296 129 T C 0.576 175.229 174.700 -0.079 0.000 0.934 129 T CA -0.323 61.760 62.100 -0.028 0.000 1.091 129 T CB 1.778 70.651 68.868 0.008 0.000 0.896 129 T HN -0.119 nan 8.240 nan 0.000 0.515 130 V N 5.996 125.808 119.914 -0.170 0.000 2.384 130 V HA 0.424 4.555 4.120 0.018 0.000 0.287 130 V C -0.088 175.772 176.094 -0.389 0.000 1.020 130 V CA -0.814 61.304 62.300 -0.303 0.000 0.850 130 V CB 1.527 33.116 31.823 -0.391 0.000 0.987 130 V HN 0.776 nan 8.190 nan 0.000 0.436 131 M N 3.682 123.050 119.600 -0.388 0.000 2.268 131 M HA 0.442 4.933 4.480 0.018 0.000 0.344 131 M C -0.099 175.994 176.300 -0.346 0.000 1.106 131 M CA 0.070 55.075 55.300 -0.492 0.000 1.010 131 M CB 1.427 33.660 32.600 -0.611 0.000 1.649 131 M HN 0.611 nan 8.290 nan 0.000 0.443 132 S N 4.041 119.456 115.700 -0.474 0.000 2.478 132 S HA 0.738 5.219 4.470 0.018 0.000 0.312 132 S C -1.591 172.968 174.600 -0.069 0.000 1.094 132 S CA -0.391 57.700 58.200 -0.182 0.000 1.081 132 S CB 0.599 63.623 63.200 -0.293 0.000 1.007 132 S HN 0.514 nan 8.310 nan 0.000 0.475 133 Y N 3.049 123.389 120.300 0.068 0.000 2.499 133 Y HA 0.569 5.129 4.550 0.018 0.000 0.347 133 Y C 0.263 176.260 175.900 0.161 0.000 0.987 133 Y CA -1.188 56.986 58.100 0.124 0.000 1.044 133 Y CB 1.888 40.404 38.460 0.094 0.000 1.245 133 Y HN 0.400 nan 8.280 nan 0.000 0.461 134 M N 4.253 124.090 119.600 0.394 0.000 2.336 134 M HA 0.549 5.040 4.480 0.018 0.000 0.342 134 M C -1.263 175.287 176.300 0.416 0.000 1.128 134 M CA -0.422 55.083 55.300 0.341 0.000 1.016 134 M CB 1.583 34.318 32.600 0.226 0.000 1.665 134 M HN 0.428 nan 8.290 nan 0.000 0.445 135 L N 0.998 122.370 121.223 0.248 0.000 2.354 135 L HA 0.468 4.819 4.340 0.018 0.000 0.269 135 L C 1.008 177.720 176.870 -0.264 0.000 1.005 135 L CA -0.524 54.290 54.840 -0.044 0.000 0.819 135 L CB 2.243 44.286 42.059 -0.027 0.000 1.311 135 L HN 0.847 nan 8.230 nan 0.000 0.423 136 S N 1.030 116.258 115.700 -0.788 0.000 2.527 136 S HA 0.062 4.543 4.470 0.018 0.000 0.222 136 S C 0.580 175.056 174.600 -0.208 0.000 0.985 136 S CA 0.036 57.866 58.200 -0.615 0.000 0.921 136 S CB 0.101 62.820 63.200 -0.801 0.000 0.772 136 S HN 0.719 nan 8.310 nan 0.000 0.529 137 R N 0.275 120.680 120.500 -0.158 0.000 2.604 137 R HA 0.453 4.804 4.340 0.018 0.000 0.270 137 R C -1.472 174.803 176.300 -0.041 0.000 1.052 137 R CA -0.347 55.707 56.100 -0.077 0.000 0.902 137 R CB 1.547 31.796 30.300 -0.086 0.000 1.233 137 R HN 0.142 nan 8.270 nan 0.000 0.455 138 S N 2.267 117.961 115.700 -0.010 0.000 2.576 138 S HA 0.045 4.526 4.470 0.018 0.000 0.276 138 S C -0.676 173.953 174.600 0.048 0.000 1.339 138 S CA -0.309 57.907 58.200 0.026 0.000 1.039 138 S CB 0.299 63.515 63.200 0.027 0.000 0.902 138 S HN 0.469 nan 8.310 nan 0.000 0.516 139 Y N 2.813 123.074 120.300 -0.065 0.000 2.632 139 Y HA 0.255 4.816 4.550 0.018 0.000 0.329 139 Y C -0.463 175.396 175.900 -0.068 0.000 1.174 139 Y CA 0.162 58.216 58.100 -0.078 0.000 1.469 139 Y CB 0.271 38.678 38.460 -0.090 0.000 1.242 139 Y HN 0.293 nan 8.280 nan 0.000 0.540 140 V N 7.305 127.108 119.914 -0.186 0.000 2.443 140 V HA 0.044 4.175 4.120 0.018 0.000 0.293 140 V C 0.645 176.563 176.094 -0.292 0.000 1.021 140 V CA -0.444 61.777 62.300 -0.132 0.000 0.848 140 V CB 1.400 33.155 31.823 -0.112 0.000 0.998 140 V HN 1.011 nan 8.190 nan 0.000 0.424 141 T N 3.245 117.730 114.554 -0.116 0.000 2.699 141 T HA -0.245 4.116 4.350 0.018 0.000 0.268 141 T C 1.739 176.334 174.700 -0.176 0.000 1.036 141 T CA 2.187 64.218 62.100 -0.116 0.000 1.147 141 T CB -0.063 68.831 68.868 0.043 0.000 0.862 141 T HN 0.770 nan 8.240 nan 0.000 0.446 142 Q N 1.021 120.744 119.800 -0.129 0.000 2.291 142 Q HA -0.022 4.329 4.340 0.018 0.000 0.205 142 Q C 1.491 177.398 176.000 -0.155 0.000 0.970 142 Q CA 0.953 56.687 55.803 -0.115 0.000 0.876 142 Q CB -0.037 28.656 28.738 -0.075 0.000 0.935 142 Q HN 0.422 nan 8.270 nan 0.000 0.455 143 D N 0.093 120.367 120.400 -0.208 0.000 2.349 143 D HA 0.010 4.662 4.640 0.018 0.000 0.214 143 D C -0.285 175.821 176.300 -0.323 0.000 1.063 143 D CA 0.245 54.111 54.000 -0.224 0.000 0.847 143 D CB 0.365 41.050 40.800 -0.192 0.000 0.933 143 D HN 0.145 nan 8.370 nan 0.000 0.513 144 E N 1.249 121.207 120.200 -0.403 0.000 2.035 144 E HA 0.300 4.661 4.350 0.018 0.000 0.271 144 E C 0.155 176.517 176.600 -0.397 0.000 0.953 144 E CA -0.200 55.911 56.400 -0.482 0.000 0.777 144 E CB 1.576 30.823 29.700 -0.754 0.000 1.104 144 E HN 0.188 nan 8.360 nan 0.000 0.408 145 L N 0.837 121.749 121.223 -0.519 0.000 2.331 145 L HA 0.819 5.170 4.340 0.018 0.000 0.268 145 L C 0.185 176.871 176.870 -0.305 0.000 1.015 145 L CA -1.098 53.440 54.840 -0.503 0.000 0.807 145 L CB 1.501 43.074 42.059 -0.810 0.000 1.293 145 L HN 0.384 nan 8.230 nan 0.000 0.451 146 A N 1.160 123.954 122.820 -0.044 0.000 2.498 146 A HA 0.888 5.219 4.320 0.018 0.000 0.298 146 A C -1.216 176.508 177.584 0.233 0.000 1.075 146 A CA -0.488 51.661 52.037 0.187 0.000 0.714 146 A CB 1.672 20.778 19.000 0.177 0.000 1.299 146 A HN 0.572 nan 8.150 nan 0.000 0.407 147 L N 0.382 121.731 121.223 0.210 0.000 2.333 147 L HA 0.566 4.917 4.340 0.018 0.000 0.263 147 L C 0.540 177.431 176.870 0.034 0.000 1.014 147 L CA -0.902 54.012 54.840 0.123 0.000 0.820 147 L CB 2.196 44.313 42.059 0.097 0.000 1.352 147 L HN 0.688 nan 8.230 nan 0.000 0.421 148 S N 0.589 116.293 115.700 0.006 0.000 2.481 148 S HA 0.229 4.710 4.470 0.018 0.000 0.282 148 S C 0.968 175.524 174.600 -0.073 0.000 1.243 148 S CA 0.108 58.290 58.200 -0.030 0.000 1.078 148 S CB 0.979 64.165 63.200 -0.023 0.000 0.916 148 S HN 0.692 nan 8.310 nan 0.000 0.495 149 A N 5.342 128.097 122.820 -0.108 0.000 2.067 149 A HA 0.165 4.496 4.320 0.018 0.000 0.217 149 A C 1.796 179.288 177.584 -0.154 0.000 1.156 149 A CA 0.605 52.546 52.037 -0.160 0.000 0.683 149 A CB -0.270 18.610 19.000 -0.201 0.000 0.808 149 A HN 0.831 nan 8.150 nan 0.000 0.455 150 L N -0.147 121.011 121.223 -0.110 0.000 2.558 150 L HA 0.012 4.363 4.340 0.018 0.000 0.225 150 L C 0.295 177.121 176.870 -0.073 0.000 1.128 150 L CA -0.188 54.597 54.840 -0.092 0.000 0.868 150 L CB -0.147 41.870 42.059 -0.069 0.000 1.006 150 L HN 0.286 nan 8.230 nan 0.000 0.454 151 D N 1.096 121.454 120.400 -0.070 0.000 2.662 151 D HA -0.096 4.555 4.640 0.018 0.000 0.237 151 D C -1.507 174.771 176.300 -0.036 0.000 1.154 151 D CA -0.911 53.062 54.000 -0.045 0.000 0.861 151 D CB 1.189 41.962 40.800 -0.046 0.000 1.146 151 D HN 0.004 nan 8.370 nan 0.000 0.518 152 P HA -0.088 nan 4.420 nan 0.000 0.219 152 P C 0.926 178.234 177.300 0.012 0.000 1.146 152 P CA 1.357 64.454 63.100 -0.005 0.000 0.808 152 P CB 0.106 31.805 31.700 -0.001 0.000 0.779 153 A N -0.809 122.019 122.820 0.013 0.000 2.015 153 A HA -0.111 4.220 4.320 0.018 0.000 0.219 153 A C 2.083 179.703 177.584 0.060 0.000 1.163 153 A CA 1.257 53.312 52.037 0.030 0.000 0.646 153 A CB -1.329 17.684 19.000 0.022 0.000 0.806 153 A HN 0.165 nan 8.150 nan 0.000 0.448 154 L N -1.706 119.545 121.223 0.047 0.000 2.298 154 L HA 0.202 4.553 4.340 0.018 0.000 0.209 154 L C 1.710 178.677 176.870 0.162 0.000 1.084 154 L CA 0.511 55.416 54.840 0.108 0.000 0.816 154 L CB -0.588 41.437 42.059 -0.055 0.000 0.967 154 L HN 0.511 nan 8.230 nan 0.000 0.460 155 G N 1.880 110.703 108.800 0.039 0.000 2.323 155 G HA2 -0.275 3.696 3.960 0.018 0.000 0.292 155 G HA3 -0.275 3.696 3.960 0.018 0.000 0.292 155 G C 0.195 175.056 174.900 -0.066 0.000 1.040 155 G CA -0.073 45.054 45.100 0.044 0.000 0.942 155 G HN 0.205 nan 8.290 nan 0.000 0.506 156 L N 0.381 121.398 121.223 -0.344 0.000 2.483 156 L HA 0.224 4.575 4.340 0.018 0.000 0.276 156 L C -0.866 175.800 176.870 -0.340 0.000 1.213 156 L CA -1.301 53.151 54.840 -0.646 0.000 0.843 156 L CB 0.350 42.016 42.059 -0.654 0.000 1.107 156 L HN 0.087 nan 8.230 nan 0.000 0.487 157 P HA 0.094 nan 4.420 nan 0.000 0.225 157 P C 0.401 177.630 177.300 -0.118 0.000 1.813 157 P CA 0.169 63.197 63.100 -0.120 0.000 1.013 157 P CB -0.290 31.392 31.700 -0.030 0.000 1.961 158 I N -3.225 117.268 120.570 -0.128 0.000 4.082 158 I HA 0.407 4.588 4.170 0.018 0.000 0.337 158 I C -0.004 176.062 176.117 -0.085 0.000 1.352 158 I CA -0.169 61.058 61.300 -0.122 0.000 1.097 158 I CB 0.449 38.350 38.000 -0.164 0.000 1.048 158 I HN -0.094 nan 8.210 nan 0.000 0.393 159 D N 3.020 123.382 120.400 -0.063 0.000 2.303 159 D HA 0.357 5.009 4.640 0.018 0.000 0.236 159 D C 0.447 176.730 176.300 -0.029 0.000 1.068 159 D CA -0.401 53.572 54.000 -0.044 0.000 0.830 159 D CB 2.017 42.793 40.800 -0.039 0.000 1.109 159 D HN 0.486 nan 8.370 nan 0.000 0.496 160 I N 0.591 121.147 120.570 -0.024 0.000 4.050 160 I HA 0.479 4.660 4.170 0.018 0.000 0.327 160 I C 0.912 177.023 176.117 -0.009 0.000 1.473 160 I CA -0.382 60.910 61.300 -0.013 0.000 1.124 160 I CB 0.795 38.789 38.000 -0.010 0.000 1.129 160 I HN 0.512 nan 8.210 nan 0.000 0.428 161 G N 1.036 109.829 108.800 -0.012 0.000 2.205 161 G HA2 -0.162 3.809 3.960 0.018 0.000 0.180 161 G HA3 -0.162 3.809 3.960 0.018 0.000 0.180 161 G C -0.216 174.678 174.900 -0.010 0.000 1.004 161 G CA 0.030 45.125 45.100 -0.009 0.000 0.670 161 G HN 0.389 nan 8.290 nan 0.000 0.496 162 V N 0.313 120.219 119.914 -0.013 0.000 2.960 162 V HA 0.780 4.911 4.120 0.018 0.000 0.315 162 V C 0.040 176.123 176.094 -0.019 0.000 1.087 162 V CA -0.664 61.628 62.300 -0.013 0.000 0.982 162 V CB 1.933 33.749 31.823 -0.011 0.000 1.039 162 V HN 0.349 nan 8.190 nan 0.000 0.437 163 E N 5.405 125.594 120.200 -0.018 0.000 2.415 163 E HA 0.253 4.614 4.350 0.018 0.000 0.260 163 E C -2.440 174.142 176.600 -0.029 0.000 1.016 163 E CA -1.113 55.273 56.400 -0.023 0.000 0.924 163 E CB 0.750 30.438 29.700 -0.019 0.000 0.961 163 E HN 0.484 nan 8.360 nan 0.000 0.459 164 P HA 0.055 nan 4.420 nan 0.000 0.266 164 P C -0.662 176.609 177.300 -0.048 0.000 1.195 164 P CA 0.389 63.458 63.100 -0.051 0.000 0.768 164 P CB 0.421 32.083 31.700 -0.064 0.000 0.838 165 I N 2.701 123.239 120.570 -0.054 0.000 2.328 165 I HA 0.304 4.485 4.170 0.018 0.000 0.287 165 I C -0.439 175.640 176.117 -0.064 0.000 1.012 165 I CA -0.584 60.688 61.300 -0.047 0.000 1.195 165 I CB 1.145 39.123 38.000 -0.036 0.000 1.350 165 I HN -0.031 nan 8.210 nan 0.000 0.464 166 V N 4.543 124.425 119.914 -0.055 0.000 2.760 166 V HA 0.346 4.478 4.120 0.018 0.000 0.309 166 V C 0.183 176.255 176.094 -0.037 0.000 1.077 166 V CA -0.786 61.477 62.300 -0.061 0.000 0.910 166 V CB 2.211 33.995 31.823 -0.065 0.000 1.008 166 V HN 0.843 nan 8.190 nan 0.000 0.424 167 S N 1.605 117.289 115.700 -0.026 0.000 2.584 167 S HA 0.111 4.592 4.470 0.018 0.000 0.270 167 S C 0.691 175.288 174.600 -0.005 0.000 1.346 167 S CA -0.241 57.955 58.200 -0.007 0.000 1.018 167 S CB 0.728 63.935 63.200 0.012 0.000 0.899 167 S HN 0.709 nan 8.310 nan 0.000 0.542 168 D N 1.582 121.980 120.400 -0.003 0.000 2.123 168 D HA -0.170 4.481 4.640 0.018 0.000 0.196 168 D C 2.205 178.507 176.300 0.004 0.000 0.992 168 D CA 1.839 55.837 54.000 -0.003 0.000 0.833 168 D CB -0.361 40.437 40.800 -0.004 0.000 0.954 168 D HN 0.846 nan 8.370 nan 0.000 0.455 169 R N 0.939 121.446 120.500 0.011 0.000 2.092 169 R HA -0.111 4.241 4.340 0.018 0.000 0.231 169 R C 1.279 177.601 176.300 0.036 0.000 1.119 169 R CA 1.508 57.619 56.100 0.019 0.000 0.970 169 R CB -0.266 30.042 30.300 0.014 0.000 0.864 169 R HN -0.042 nan 8.270 nan 0.000 0.440 170 D N 0.574 121.003 120.400 0.048 0.000 2.144 170 D HA -0.070 4.581 4.640 0.018 0.000 0.200 170 D C 1.991 178.290 176.300 -0.001 0.000 0.978 170 D CA 1.004 55.026 54.000 0.037 0.000 0.833 170 D CB -0.148 40.661 40.800 0.015 0.000 0.961 170 D HN 0.311 nan 8.370 nan 0.000 0.470 171 R N 0.254 120.750 120.500 -0.008 0.000 2.096 171 R HA -0.064 4.287 4.340 0.018 0.000 0.235 171 R C 1.964 178.258 176.300 -0.009 0.000 1.127 171 R CA 1.120 57.210 56.100 -0.017 0.000 0.968 171 R CB -0.060 30.230 30.300 -0.017 0.000 0.861 171 R HN 0.236 nan 8.270 nan 0.000 0.440 172 V N -2.379 117.535 119.914 -0.000 0.000 3.596 172 V HA 0.382 4.513 4.120 0.018 0.000 0.289 172 V C 0.681 176.781 176.094 0.011 0.000 1.336 172 V CA -0.239 62.063 62.300 0.003 0.000 1.137 172 V CB -0.192 31.633 31.823 0.003 0.000 0.966 172 V HN 0.090 nan 8.190 nan 0.000 0.428 173 A N 2.057 124.887 122.820 0.017 0.000 2.498 173 A HA 0.529 4.860 4.320 0.018 0.000 0.239 173 A C 0.461 178.061 177.584 0.028 0.000 1.068 173 A CA -0.041 52.015 52.037 0.032 0.000 0.766 173 A CB -0.118 18.910 19.000 0.046 0.000 1.003 173 A HN 0.874 nan 8.150 nan 0.000 0.497 174 I N 0.176 120.771 120.570 0.042 0.000 2.945 174 I HA 0.493 4.674 4.170 0.018 0.000 0.292 174 I C 0.819 176.959 176.117 0.038 0.000 1.093 174 I CA -0.287 61.035 61.300 0.038 0.000 1.336 174 I CB 0.668 38.695 38.000 0.046 0.000 1.435 174 I HN 0.720 nan 8.210 nan 0.000 0.593 175 T N 1.849 116.419 114.554 0.027 0.000 2.813 175 T HA 0.143 4.505 4.350 0.018 0.000 0.297 175 T C 1.088 175.805 174.700 0.028 0.000 1.036 175 T CA -0.455 61.656 62.100 0.018 0.000 1.044 175 T CB 1.379 70.254 68.868 0.012 0.000 0.993 175 T HN 0.814 nan 8.240 nan 0.000 0.535 176 L N 1.324 122.552 121.223 0.009 0.000 1.990 176 L HA -0.121 4.230 4.340 0.018 0.000 0.213 176 L C 2.818 179.720 176.870 0.054 0.000 1.072 176 L CA 2.215 57.057 54.840 0.004 0.000 0.755 176 L CB -1.146 40.881 42.059 -0.054 0.000 0.889 176 L HN 0.960 nan 8.230 nan 0.000 0.432 177 A N -0.637 122.215 122.820 0.054 0.000 1.902 177 A HA -0.285 4.046 4.320 0.018 0.000 0.217 177 A C 2.201 179.824 177.584 0.065 0.000 1.181 177 A CA 1.797 53.882 52.037 0.079 0.000 0.623 177 A CB -0.665 18.372 19.000 0.063 0.000 0.818 177 A HN 0.666 nan 8.150 nan 0.000 0.443 178 E N -0.071 120.159 120.200 0.049 0.000 2.077 178 E HA -0.125 4.236 4.350 0.018 0.000 0.193 178 E C 2.118 178.751 176.600 0.055 0.000 0.989 178 E CA 1.046 57.474 56.400 0.046 0.000 0.800 178 E CB -0.276 29.447 29.700 0.037 0.000 0.746 178 E HN 0.521 nan 8.360 nan 0.000 0.452 179 A N 0.970 123.830 122.820 0.066 0.000 1.940 179 A HA -0.277 4.054 4.320 0.018 0.000 0.219 179 A C 2.134 179.763 177.584 0.075 0.000 1.176 179 A CA 1.788 53.874 52.037 0.081 0.000 0.631 179 A CB -0.655 18.403 19.000 0.097 0.000 0.814 179 A HN 0.442 nan 8.150 nan 0.000 0.446 180 Q N -0.548 119.301 119.800 0.082 0.000 2.050 180 Q HA -0.185 4.166 4.340 0.018 0.000 0.202 180 Q C 2.308 178.334 176.000 0.043 0.000 0.980 180 Q CA 1.571 57.417 55.803 0.073 0.000 0.840 180 Q CB -0.105 28.699 28.738 0.111 0.000 0.898 180 Q HN 0.675 nan 8.270 nan 0.000 0.424 181 R N -0.184 120.342 120.500 0.043 0.000 2.096 181 R HA -0.119 4.232 4.340 0.018 0.000 0.235 181 R C 2.159 178.476 176.300 0.028 0.000 1.127 181 R CA 1.450 57.567 56.100 0.029 0.000 0.968 181 R CB -0.053 30.264 30.300 0.029 0.000 0.861 181 R HN 0.429 nan 8.270 nan 0.000 0.440 182 Q N -0.591 119.231 119.800 0.037 0.000 2.472 182 Q HA 0.035 4.386 4.340 0.018 0.000 0.208 182 Q C 0.723 176.746 176.000 0.039 0.000 0.958 182 Q CA 0.631 56.456 55.803 0.037 0.000 0.932 182 Q CB 0.632 29.397 28.738 0.044 0.000 1.007 182 Q HN 0.576 nan 8.270 nan 0.000 0.508 183 G N 0.776 109.600 108.800 0.040 0.000 2.137 183 G HA2 -0.255 3.716 3.960 0.018 0.000 0.237 183 G HA3 -0.255 3.716 3.960 0.018 0.000 0.237 183 G C 0.438 175.373 174.900 0.059 0.000 1.002 183 G CA 0.056 45.179 45.100 0.039 0.000 0.702 183 G HN 0.359 nan 8.290 nan 0.000 0.515 184 L N -0.474 120.799 121.223 0.084 0.000 2.607 184 L HA 0.410 4.761 4.340 0.018 0.000 0.228 184 L C 1.316 178.296 176.870 0.184 0.000 1.123 184 L CA -0.005 54.916 54.840 0.135 0.000 0.890 184 L CB 0.070 42.226 42.059 0.162 0.000 1.103 184 L HN 0.207 nan 8.230 nan 0.000 0.468 185 L N 0.230 121.512 121.223 0.098 0.000 2.360 185 L HA 0.390 4.741 4.340 0.018 0.000 0.271 185 L C -2.019 174.891 176.870 0.067 0.000 1.057 185 L CA -2.017 52.840 54.840 0.027 0.000 0.803 185 L CB 0.685 42.755 42.059 0.019 0.000 1.207 185 L HN -0.204 nan 8.230 nan 0.000 0.445 186 P HA 0.010 nan 4.420 nan 0.000 0.267 186 P C -1.186 176.167 177.300 0.088 0.000 1.200 186 P CA -0.161 62.995 63.100 0.093 0.000 0.772 186 P CB 0.452 32.214 31.700 0.102 0.000 0.855 187 D N 0.299 120.749 120.400 0.083 0.000 2.210 187 D HA 0.066 4.717 4.640 0.018 0.000 0.249 187 D C 0.718 177.102 176.300 0.140 0.000 1.078 187 D CA -0.346 53.708 54.000 0.090 0.000 0.875 187 D CB 0.434 41.269 40.800 0.059 0.000 1.175 187 D HN 0.336 nan 8.370 nan 0.000 0.440 188 Y N 2.590 122.908 120.300 0.030 0.000 2.128 188 Y HA -0.221 4.340 4.550 0.018 0.000 0.284 188 Y C 2.032 177.960 175.900 0.046 0.000 1.154 188 Y CA 2.002 60.130 58.100 0.048 0.000 1.149 188 Y CB -0.517 37.970 38.460 0.046 0.000 0.976 188 Y HN 0.476 nan 8.280 nan 0.000 0.505 189 T N -0.584 114.006 114.554 0.059 0.000 2.684 189 T HA -0.190 4.171 4.350 0.018 0.000 0.267 189 T C 1.770 176.430 174.700 -0.067 0.000 1.036 189 T CA 2.145 64.215 62.100 -0.050 0.000 1.148 189 T CB -0.637 68.251 68.868 0.034 0.000 0.863 189 T HN 0.421 nan 8.240 nan 0.000 0.436 190 T N 1.796 116.342 114.554 -0.013 0.000 2.708 190 T HA -0.088 4.274 4.350 0.018 0.000 0.266 190 T C 2.442 177.133 174.700 -0.015 0.000 1.037 190 T CA 1.403 63.501 62.100 -0.004 0.000 1.146 190 T CB -0.426 68.454 68.868 0.020 0.000 0.865 190 T HN 0.299 nan 8.240 nan 0.000 0.435 191 S N 1.236 116.926 115.700 -0.017 0.000 2.370 191 S HA -0.136 4.346 4.470 0.018 0.000 0.226 191 S C 2.271 176.844 174.600 -0.045 0.000 1.033 191 S CA 0.913 59.108 58.200 -0.007 0.000 1.011 191 S CB -0.316 62.901 63.200 0.029 0.000 0.852 191 S HN 0.451 nan 8.310 nan 0.000 0.457 192 Q N 0.922 120.623 119.800 -0.166 0.000 2.124 192 Q HA -0.103 4.248 4.340 0.018 0.000 0.202 192 Q C 2.012 177.977 176.000 -0.058 0.000 0.977 192 Q CA 1.106 56.809 55.803 -0.167 0.000 0.850 192 Q CB -0.343 28.176 28.738 -0.364 0.000 0.901 192 Q HN 0.673 nan 8.270 nan 0.000 0.429 193 E N 0.463 120.634 120.200 -0.048 0.000 2.051 193 E HA -0.131 4.230 4.350 0.018 0.000 0.192 193 E C 2.130 178.742 176.600 0.020 0.000 0.991 193 E CA 0.824 57.218 56.400 -0.010 0.000 0.799 193 E CB -0.141 29.555 29.700 -0.008 0.000 0.748 193 E HN 0.295 nan 8.360 nan 0.000 0.449 194 I N 1.085 121.670 120.570 0.024 0.000 2.179 194 I HA -0.290 3.891 4.170 0.018 0.000 0.242 194 I C 2.635 178.802 176.117 0.082 0.000 1.088 194 I CA 1.330 62.657 61.300 0.045 0.000 1.357 194 I CB -0.207 37.816 38.000 0.038 0.000 1.051 194 I HN 0.117 nan 8.210 nan 0.000 0.409 195 E N 1.097 121.357 120.200 0.101 0.000 2.085 195 E HA -0.243 4.118 4.350 0.018 0.000 0.194 195 E C 2.389 179.107 176.600 0.197 0.000 0.994 195 E CA 1.276 57.788 56.400 0.187 0.000 0.801 195 E CB 0.035 29.867 29.700 0.220 0.000 0.743 195 E HN 0.287 nan 8.360 nan 0.000 0.453 196 R N -0.120 120.452 120.500 0.119 0.000 2.096 196 R HA -0.059 4.292 4.340 0.018 0.000 0.235 196 R C 2.542 178.902 176.300 0.101 0.000 1.127 196 R CA 1.320 57.478 56.100 0.097 0.000 0.968 196 R CB -0.143 30.183 30.300 0.044 0.000 0.861 196 R HN 0.161 nan 8.270 nan 0.000 0.440 197 R N 0.441 120.993 120.500 0.087 0.000 2.081 197 R HA -0.090 4.261 4.340 0.018 0.000 0.235 197 R C 2.346 178.711 176.300 0.107 0.000 1.131 197 R CA 1.115 57.263 56.100 0.079 0.000 0.960 197 R CB -0.328 30.009 30.300 0.061 0.000 0.856 197 R HN 0.234 nan 8.270 nan 0.000 0.436 198 L N 0.085 121.394 121.223 0.143 0.000 2.093 198 L HA -0.101 4.250 4.340 0.018 0.000 0.208 198 L C 1.811 178.808 176.870 0.213 0.000 1.085 198 L CA 1.515 56.464 54.840 0.183 0.000 0.755 198 L CB -0.290 41.909 42.059 0.234 0.000 0.904 198 L HN 0.310 nan 8.230 nan 0.000 0.435 199 T N -3.329 111.370 114.554 0.242 0.000 3.228 199 T HA 0.514 4.875 4.350 0.018 0.000 0.278 199 T C 0.409 175.232 174.700 0.206 0.000 1.014 199 T CA -0.227 62.043 62.100 0.284 0.000 0.904 199 T CB 0.165 69.339 68.868 0.511 0.000 1.110 199 T HN 0.128 nan 8.240 nan 0.000 0.541 200 A N 0.895 123.799 122.820 0.140 0.000 2.445 200 A HA 0.557 4.888 4.320 0.018 0.000 0.242 200 A C 1.520 179.153 177.584 0.082 0.000 1.075 200 A CA -0.442 51.650 52.037 0.092 0.000 0.777 200 A CB 0.306 19.348 19.000 0.070 0.000 1.013 200 A HN 0.254 nan 8.150 nan 0.000 0.493 201 V N 2.376 122.327 119.914 0.063 0.000 2.323 201 V HA -0.070 4.061 4.120 0.018 0.000 0.244 201 V C -0.277 175.841 176.094 0.039 0.000 1.041 201 V CA 1.240 63.571 62.300 0.052 0.000 1.025 201 V CB -2.401 29.445 31.823 0.039 0.000 0.656 201 V HN 0.929 nan 8.190 nan 0.000 0.451 202 P HA 0.000 nan 4.420 nan 0.000 0.216 202 P CA 0.000 63.116 63.100 0.027 0.000 0.800 202 P CB 0.000 31.716 31.700 0.027 0.000 0.726