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 3fi0_1_Q DATA FIRST_RESID 2 DATA SEQUENCE KTIFSGIQXX XXXTIGNYIG ALRQFVELQH EYNCYFCIVD QHAITVWQDP DATA SEQUENCE HELRQNIRRL AALYLAVGID PTQATLFIQS EVPAHAQAAW XLQCIVYIGE DATA SEQUENCE LERXTQXXXX XXXXXXVSAG LLTYPPLXAA DILLYNTDIV PVGEDQKQHI DATA SEQUENCE ELTRDLAERF NKRYGELFTI PEARIPKVGA RIXSLVDPTK KXSKSDPNPK DATA SEQUENCE AYITLLDDAK TIEKKIKSXX XXSEGTIRYX XXXXXGISNL LNIYSTLSGQ DATA SEQUENCE SIEELERQYE GKGYGVFKAD LAQVVIETLR PIQERYHHWX ESEELDRVLD DATA SEQUENCE EGAEKANRVA SEXVRKXEQA XGLGR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.759 176.600 0.265 0.000 0.988 2 K CA 0.000 56.427 56.287 0.233 0.000 0.838 2 K CB 0.000 32.695 32.500 0.325 0.000 1.064 3 T N 2.256 116.928 114.554 0.195 0.000 2.795 3 T HA 0.546 4.894 4.350 -0.004 0.000 0.282 3 T C -0.193 174.574 174.700 0.112 0.000 0.980 3 T CA -0.555 61.660 62.100 0.191 0.000 1.012 3 T CB 0.379 69.375 68.868 0.212 0.000 0.936 3 T HN 0.262 nan 8.240 nan 0.000 0.457 4 I N 3.231 123.836 120.570 0.058 0.000 2.433 4 I HA 0.488 4.656 4.170 -0.004 0.000 0.292 4 I C -0.933 175.154 176.117 -0.050 0.000 1.001 4 I CA -0.856 60.389 61.300 -0.091 0.000 1.119 4 I CB 1.625 39.436 38.000 -0.315 0.000 1.289 4 I HN 0.538 nan 8.210 nan 0.000 0.438 5 F N 4.631 124.481 119.950 -0.166 0.000 2.467 5 F HA 0.489 5.014 4.527 -0.003 0.000 0.336 5 F C -0.096 175.590 175.800 -0.189 0.000 1.123 5 F CA -0.246 57.663 58.000 -0.151 0.000 0.964 5 F CB 1.721 40.681 39.000 -0.066 0.000 1.136 5 F HN 0.372 nan 8.300 nan 0.000 0.447 6 S N 3.864 119.116 115.700 -0.746 0.000 2.605 6 S HA 0.688 5.156 4.470 -0.004 0.000 0.308 6 S C -0.347 173.971 174.600 -0.471 0.000 1.113 6 S CA -0.476 57.474 58.200 -0.417 0.000 1.049 6 S CB 0.859 63.875 63.200 -0.306 0.000 1.001 6 S HN 1.001 nan 8.310 nan 0.000 0.480 7 G N 4.879 113.589 108.800 -0.149 0.000 2.319 7 G HA2 0.576 4.534 3.960 -0.004 0.000 0.308 7 G HA3 0.576 4.534 3.960 -0.004 0.000 0.308 7 G C -0.401 174.438 174.900 -0.102 0.000 1.117 7 G CA -0.520 44.524 45.100 -0.095 0.000 0.903 7 G HN 0.691 nan 8.290 nan 0.000 0.436 8 I N 1.133 121.606 120.570 -0.160 0.000 2.474 8 I HA 0.439 4.607 4.170 -0.004 0.000 0.294 8 I C -0.333 175.702 176.117 -0.138 0.000 1.005 8 I CA -0.953 60.267 61.300 -0.134 0.000 1.113 8 I CB 1.753 39.616 38.000 -0.228 0.000 1.289 8 I HN 0.283 nan 8.210 nan 0.000 0.436 16 I N -0.478 120.121 120.570 0.048 0.000 2.567 16 I HA 0.204 4.372 4.170 -0.004 0.000 0.257 16 I C 2.048 178.212 176.117 0.078 0.000 1.184 16 I CA 1.691 63.039 61.300 0.079 0.000 1.451 16 I CB -0.982 37.051 38.000 0.054 0.000 1.089 16 I HN 0.775 nan 8.210 nan 0.000 0.441 17 G N 1.450 110.278 108.800 0.047 0.000 2.408 17 G HA2 -0.287 3.670 3.960 -0.004 0.000 0.217 17 G HA3 -0.287 3.670 3.960 -0.004 0.000 0.217 17 G C 1.391 176.291 174.900 -0.000 0.000 1.150 17 G CA 1.085 46.198 45.100 0.022 0.000 0.776 17 G HN 0.524 nan 8.290 nan 0.000 0.542 18 N N -1.015 117.691 118.700 0.008 0.000 2.080 18 N HA -0.162 4.576 4.740 -0.004 0.000 0.189 18 N C 1.957 177.448 175.510 -0.031 0.000 1.036 18 N CA 1.148 54.192 53.050 -0.009 0.000 0.846 18 N CB -0.273 38.218 38.487 0.007 0.000 1.015 18 N HN 0.320 nan 8.380 nan 0.000 0.423 19 Y N 1.039 121.265 120.300 -0.123 0.000 2.224 19 Y HA -0.062 4.485 4.550 -0.004 0.000 0.289 19 Y C 1.703 177.508 175.900 -0.159 0.000 1.146 19 Y CA 1.382 59.383 58.100 -0.165 0.000 1.182 19 Y CB -0.190 38.184 38.460 -0.144 0.000 0.983 19 Y HN 0.152 nan 8.280 nan 0.000 0.524 20 I N -0.395 120.071 120.570 -0.174 0.000 2.617 20 I HA -0.123 4.045 4.170 -0.004 0.000 0.256 20 I C 2.549 178.534 176.117 -0.220 0.000 1.167 20 I CA 0.965 62.128 61.300 -0.228 0.000 1.469 20 I CB -0.800 37.156 38.000 -0.073 0.000 1.098 20 I HN 0.325 nan 8.210 nan 0.000 0.436 21 G N 0.472 109.170 108.800 -0.170 0.000 2.505 21 G HA2 -0.081 3.877 3.960 -0.004 0.000 0.214 21 G HA3 -0.081 3.877 3.960 -0.004 0.000 0.214 21 G C 1.597 176.347 174.900 -0.250 0.000 1.237 21 G CA 0.973 45.981 45.100 -0.153 0.000 0.802 21 G HN 0.462 nan 8.290 nan 0.000 0.549 22 A N -1.174 121.447 122.820 -0.332 0.000 1.997 22 A HA 0.495 4.813 4.320 -0.004 0.000 0.198 22 A C 2.013 178.939 177.584 -1.096 0.000 1.449 22 A CA 0.732 52.424 52.037 -0.576 0.000 0.908 22 A CB -0.201 18.647 19.000 -0.253 0.000 0.984 22 A HN 0.362 nan 8.150 nan 0.000 0.487 23 L N 0.251 121.077 121.223 -0.661 0.000 2.270 23 L HA 0.207 4.545 4.340 -0.004 0.000 0.210 23 L C 2.180 178.735 176.870 -0.526 0.000 1.104 23 L CA 1.902 56.416 54.840 -0.543 0.000 0.804 23 L CB -0.524 41.378 42.059 -0.261 0.000 0.937 23 L HN 0.450 nan 8.230 nan 0.000 0.450 24 R N -1.044 119.009 120.500 -0.745 0.000 2.119 24 R HA -0.099 4.238 4.340 -0.004 0.000 0.222 24 R C 2.048 178.097 176.300 -0.418 0.000 1.088 24 R CA 1.157 56.772 56.100 -0.810 0.000 0.984 24 R CB -0.035 29.431 30.300 -1.389 0.000 0.884 24 R HN 0.470 nan 8.270 nan 0.000 0.447 25 Q N 0.067 119.602 119.800 -0.441 0.000 2.083 25 Q HA -0.140 4.198 4.340 -0.004 0.000 0.198 25 Q C 2.067 178.054 176.000 -0.022 0.000 0.969 25 Q CA 1.410 57.077 55.803 -0.226 0.000 0.838 25 Q CB -0.616 27.987 28.738 -0.225 0.000 0.900 25 Q HN 0.455 nan 8.270 nan 0.000 0.436 26 F N 1.246 121.173 119.950 -0.039 0.000 2.287 26 F HA -0.177 4.348 4.527 -0.004 0.000 0.301 26 F C 2.265 178.049 175.800 -0.026 0.000 1.069 26 F CA 0.227 58.251 58.000 0.040 0.000 1.372 26 F CB -0.215 38.868 39.000 0.139 0.000 1.056 26 F HN -0.113 nan 8.300 nan 0.000 0.523 27 V N 0.088 120.044 119.914 0.071 0.000 2.720 27 V HA -0.255 3.863 4.120 -0.004 0.000 0.256 27 V C 1.578 177.605 176.094 -0.112 0.000 1.082 27 V CA 1.938 64.224 62.300 -0.024 0.000 1.101 27 V CB -0.457 31.358 31.823 -0.014 0.000 0.693 27 V HN 0.387 nan 8.190 nan 0.000 0.479 28 E N -0.871 119.299 120.200 -0.050 0.000 2.256 28 E HA 0.133 4.481 4.350 -0.004 0.000 0.198 28 E C 2.113 178.700 176.600 -0.021 0.000 0.908 28 E CA 0.043 56.408 56.400 -0.058 0.000 0.915 28 E CB -0.065 29.667 29.700 0.052 0.000 0.890 28 E HN 0.340 nan 8.360 nan 0.000 0.484 29 L N 2.096 123.393 121.223 0.123 0.000 2.089 29 L HA -0.269 4.068 4.340 -0.004 0.000 0.213 29 L C 2.717 179.726 176.870 0.231 0.000 1.079 29 L CA 1.617 56.620 54.840 0.272 0.000 0.758 29 L CB -0.634 41.643 42.059 0.364 0.000 0.891 29 L HN 0.314 nan 8.230 nan 0.000 0.433 30 Q N -0.765 119.087 119.800 0.086 0.000 2.561 30 Q HA -0.215 4.123 4.340 -0.004 0.000 0.217 30 Q C 1.352 177.373 176.000 0.035 0.000 0.980 30 Q CA 1.231 57.067 55.803 0.056 0.000 0.927 30 Q CB -0.018 28.747 28.738 0.046 0.000 0.980 30 Q HN 0.594 nan 8.270 nan 0.000 0.525 31 H N 0.290 119.431 119.070 0.117 0.000 2.604 31 H HA 0.070 4.624 4.556 -0.004 0.000 0.273 31 H C 1.337 176.672 175.328 0.011 0.000 0.971 31 H CA 1.346 57.429 56.048 0.059 0.000 1.249 31 H CB 0.431 30.222 29.762 0.048 0.000 1.449 31 H HN 0.678 nan 8.280 nan 0.000 0.512 32 E N -0.489 119.765 120.200 0.089 0.000 2.452 32 E HA 0.029 4.377 4.350 -0.004 0.000 0.197 32 E C -0.521 175.848 176.600 -0.385 0.000 1.022 32 E CA 0.069 56.378 56.400 -0.152 0.000 0.890 32 E CB 0.405 29.968 29.700 -0.228 0.000 0.918 32 E HN 0.193 nan 8.360 nan 0.000 0.496 33 Y N 0.146 120.478 120.300 0.053 0.000 2.602 33 Y HA 0.289 4.837 4.550 -0.004 0.000 0.342 33 Y C -0.385 175.523 175.900 0.014 0.000 1.029 33 Y CA -1.390 56.728 58.100 0.031 0.000 1.080 33 Y CB 1.389 39.855 38.460 0.010 0.000 1.284 33 Y HN -0.115 nan 8.280 nan 0.000 0.485 34 N N 1.362 120.176 118.700 0.190 0.000 2.437 34 N HA 0.316 5.054 4.740 -0.004 0.000 0.243 34 N C -1.506 174.017 175.510 0.022 0.000 1.041 34 N CA -0.210 52.890 53.050 0.084 0.000 0.940 34 N CB 0.278 38.837 38.487 0.120 0.000 1.133 34 N HN 0.484 nan 8.380 nan 0.000 0.506 35 C N 3.509 122.731 119.300 -0.130 0.000 2.358 35 C HA 0.426 4.884 4.460 -0.004 0.000 0.342 35 C C -0.624 174.000 174.990 -0.610 0.000 1.234 35 C CA -0.505 58.308 59.018 -0.342 0.000 1.969 35 C CB -0.443 27.073 27.740 -0.374 0.000 2.346 35 C HN 0.626 nan 8.230 nan 0.000 0.525 36 Y N 0.896 120.791 120.300 -0.675 0.000 2.338 36 Y HA 0.529 5.077 4.550 -0.003 0.000 0.333 36 Y C -0.359 174.909 175.900 -1.053 0.000 0.968 36 Y CA -0.480 57.255 58.100 -0.609 0.000 1.123 36 Y CB 0.966 39.162 38.460 -0.441 0.000 1.165 36 Y HN 0.580 nan 8.280 nan 0.000 0.452 37 F N 2.868 122.668 119.950 -0.250 0.000 2.359 37 F HA 0.377 4.902 4.527 -0.004 0.000 0.369 37 F C -0.219 175.232 175.800 -0.581 0.000 1.084 37 F CA -0.787 56.973 58.000 -0.401 0.000 1.096 37 F CB 0.902 39.749 39.000 -0.254 0.000 1.335 37 F HN 0.391 nan 8.300 nan 0.000 0.457 38 C N 6.167 125.050 119.300 -0.696 0.000 2.285 38 C HA 0.581 5.038 4.460 -0.004 0.000 0.335 38 C C 0.436 175.081 174.990 -0.574 0.000 1.267 38 C CA -0.808 57.648 59.018 -0.937 0.000 1.762 38 C CB -0.811 26.475 27.740 -0.756 0.000 2.365 38 C HN 0.703 nan 8.230 nan 0.000 0.527 39 I N 7.515 127.752 120.570 -0.555 0.000 2.294 39 I HA 0.097 4.264 4.170 -0.004 0.000 0.295 39 I C 0.669 176.627 176.117 -0.265 0.000 1.098 39 I CA -0.023 61.065 61.300 -0.353 0.000 1.277 39 I CB 0.654 38.473 38.000 -0.302 0.000 1.434 39 I HN 0.621 nan 8.210 nan 0.000 0.498 40 V N 3.109 122.921 119.914 -0.170 0.000 2.157 40 V HA 0.075 4.193 4.120 -0.004 0.000 0.241 40 V C 1.010 177.088 176.094 -0.027 0.000 1.349 40 V CA -0.385 61.888 62.300 -0.045 0.000 1.319 40 V CB -0.421 31.463 31.823 0.101 0.000 1.421 40 V HN 0.759 nan 8.190 nan 0.000 0.501 41 D N 2.408 122.765 120.400 -0.071 0.000 2.277 41 D HA -0.171 4.467 4.640 -0.004 0.000 0.208 41 D C 1.640 177.911 176.300 -0.049 0.000 0.962 41 D CA 0.996 54.959 54.000 -0.061 0.000 0.865 41 D CB 0.051 40.807 40.800 -0.073 0.000 0.939 41 D HN 0.649 nan 8.370 nan 0.000 0.510 42 Q N -0.656 119.109 119.800 -0.058 0.000 2.245 42 Q HA -0.048 4.290 4.340 -0.004 0.000 0.201 42 Q C 1.576 177.513 176.000 -0.104 0.000 0.955 42 Q CA 0.770 56.521 55.803 -0.088 0.000 0.870 42 Q CB -0.173 28.496 28.738 -0.116 0.000 0.945 42 Q HN 0.529 nan 8.270 nan 0.000 0.461 43 H N -0.277 118.768 119.070 -0.043 0.000 2.502 43 H HA 0.064 4.618 4.556 -0.004 0.000 0.283 43 H C 1.791 177.063 175.328 -0.092 0.000 1.015 43 H CA 0.865 56.878 56.048 -0.058 0.000 1.298 43 H CB 0.297 30.018 29.762 -0.069 0.000 1.411 43 H HN 0.261 nan 8.280 nan 0.000 0.556 44 A N 0.840 123.676 122.820 0.027 0.000 2.167 44 A HA -0.016 4.302 4.320 -0.004 0.000 0.214 44 A C 1.975 179.539 177.584 -0.033 0.000 1.151 44 A CA 0.738 52.764 52.037 -0.018 0.000 0.735 44 A CB -0.666 18.314 19.000 -0.033 0.000 0.802 44 A HN 0.591 nan 8.150 nan 0.000 0.467 45 I N -2.622 117.923 120.570 -0.041 0.000 3.684 45 I HA 0.014 4.182 4.170 -0.004 0.000 0.304 45 I C 1.846 177.941 176.117 -0.038 0.000 1.278 45 I CA 1.136 62.401 61.300 -0.059 0.000 1.272 45 I CB -0.709 37.245 38.000 -0.076 0.000 1.029 45 I HN 0.185 nan 8.210 nan 0.000 0.458 46 T N -0.001 114.541 114.554 -0.020 0.000 2.962 46 T HA 0.028 4.376 4.350 -0.004 0.000 0.270 46 T C 0.834 175.545 174.700 0.019 0.000 1.088 46 T CA 0.765 62.866 62.100 0.002 0.000 1.127 46 T CB -0.889 67.969 68.868 -0.016 0.000 0.883 46 T HN 0.390 nan 8.240 nan 0.000 0.493 47 V N -4.316 115.610 119.914 0.018 0.000 3.113 47 V HA 0.546 4.663 4.120 -0.004 0.000 0.316 47 V C -0.158 175.999 176.094 0.105 0.000 1.125 47 V CA -2.288 60.057 62.300 0.074 0.000 1.026 47 V CB 1.334 33.194 31.823 0.062 0.000 1.080 47 V HN 0.407 nan 8.190 nan 0.000 0.444 48 W N 2.373 123.669 121.300 -0.007 0.000 2.347 48 W HA 0.231 4.889 4.660 -0.004 0.000 0.333 48 W C -0.744 175.772 176.519 -0.005 0.000 1.383 48 W CA 0.653 57.997 57.345 -0.003 0.000 1.283 48 W CB 0.658 30.118 29.460 0.000 0.000 1.253 48 W HN 0.709 nan 8.180 nan 0.000 0.563 49 Q N 4.330 123.976 119.800 -0.258 0.000 2.323 49 Q HA 0.073 4.411 4.340 -0.004 0.000 0.271 49 Q C -0.800 175.101 176.000 -0.166 0.000 1.048 49 Q CA -0.777 54.964 55.803 -0.103 0.000 0.792 49 Q CB 2.159 30.836 28.738 -0.101 0.000 1.280 49 Q HN 0.434 nan 8.270 nan 0.000 0.441 50 D N 2.943 123.370 120.400 0.044 0.000 2.383 50 D HA 0.118 4.756 4.640 -0.004 0.000 0.252 50 D C -1.702 174.610 176.300 0.019 0.000 1.166 50 D CA -1.629 52.406 54.000 0.058 0.000 0.879 50 D CB 1.381 42.263 40.800 0.137 0.000 1.164 50 D HN 0.119 nan 8.370 nan 0.000 0.462 51 P HA -0.121 nan 4.420 nan 0.000 0.214 51 P C 1.378 178.699 177.300 0.035 0.000 1.162 51 P CA 0.905 64.003 63.100 -0.004 0.000 0.874 51 P CB -0.038 31.657 31.700 -0.007 0.000 0.784 52 H N 0.531 119.596 119.070 -0.008 0.000 2.319 52 H HA -0.192 4.361 4.556 -0.004 0.000 0.297 52 H C 1.886 177.218 175.328 0.006 0.000 1.097 52 H CA 2.002 58.051 56.048 0.002 0.000 1.285 52 H CB -0.115 29.653 29.762 0.011 0.000 1.368 52 H HN 0.154 nan 8.280 nan 0.000 0.495 53 E N 0.376 120.601 120.200 0.041 0.000 2.152 53 E HA -0.128 4.220 4.350 -0.004 0.000 0.192 53 E C 2.443 179.015 176.600 -0.047 0.000 0.983 53 E CA 0.685 57.081 56.400 -0.008 0.000 0.818 53 E CB -0.129 29.617 29.700 0.077 0.000 0.758 53 E HN 0.407 nan 8.360 nan 0.000 0.467 54 L N 1.614 122.815 121.223 -0.036 0.000 2.027 54 L HA -0.082 4.255 4.340 -0.004 0.000 0.206 54 L C 2.613 179.440 176.870 -0.072 0.000 1.074 54 L CA 1.778 56.589 54.840 -0.048 0.000 0.745 54 L CB -0.736 41.294 42.059 -0.048 0.000 0.898 54 L HN -0.003 nan 8.230 nan 0.000 0.433 55 R N -0.032 120.415 120.500 -0.088 0.000 2.117 55 R HA -0.216 4.122 4.340 -0.004 0.000 0.243 55 R C 2.220 178.453 176.300 -0.113 0.000 1.143 55 R CA 2.223 58.263 56.100 -0.099 0.000 0.968 55 R CB -0.302 29.935 30.300 -0.106 0.000 0.863 55 R HN 0.791 nan 8.270 nan 0.000 0.444 56 Q N -1.668 118.042 119.800 -0.150 0.000 2.408 56 Q HA 0.151 4.489 4.340 -0.004 0.000 0.205 56 Q C 1.054 177.017 176.000 -0.062 0.000 0.919 56 Q CA 0.412 56.144 55.803 -0.118 0.000 0.932 56 Q CB 0.203 28.843 28.738 -0.163 0.000 1.058 56 Q HN 0.174 nan 8.270 nan 0.000 0.517 57 N N 1.257 119.921 118.700 -0.060 0.000 2.300 57 N HA 0.037 4.775 4.740 -0.004 0.000 0.179 57 N C 1.572 177.053 175.510 -0.050 0.000 1.016 57 N CA 0.767 53.794 53.050 -0.039 0.000 0.876 57 N CB 0.097 38.562 38.487 -0.038 0.000 0.979 57 N HN 0.265 nan 8.380 nan 0.000 0.432 58 I N 0.551 121.081 120.570 -0.066 0.000 2.179 58 I HA -0.208 3.960 4.170 -0.004 0.000 0.242 58 I C 2.595 178.666 176.117 -0.077 0.000 1.088 58 I CA 0.934 62.184 61.300 -0.083 0.000 1.357 58 I CB -0.064 37.887 38.000 -0.081 0.000 1.051 58 I HN 0.079 nan 8.210 nan 0.000 0.409 59 R N 0.425 120.890 120.500 -0.058 0.000 2.062 59 R HA -0.111 4.227 4.340 -0.004 0.000 0.231 59 R C 2.557 178.847 176.300 -0.016 0.000 1.136 59 R CA 1.203 57.276 56.100 -0.046 0.000 0.948 59 R CB -0.187 30.088 30.300 -0.042 0.000 0.845 59 R HN 0.228 nan 8.270 nan 0.000 0.430 60 R N 0.576 121.091 120.500 0.026 0.000 2.096 60 R HA -0.201 4.137 4.340 -0.004 0.000 0.240 60 R C 2.327 178.710 176.300 0.138 0.000 1.139 60 R CA 1.552 57.736 56.100 0.139 0.000 0.952 60 R CB -0.577 29.789 30.300 0.110 0.000 0.854 60 R HN 0.166 nan 8.270 nan 0.000 0.436 61 L N 0.476 121.718 121.223 0.032 0.000 2.046 61 L HA -0.088 4.250 4.340 -0.004 0.000 0.208 61 L C 2.255 179.109 176.870 -0.028 0.000 1.077 61 L CA 2.091 56.933 54.840 0.003 0.000 0.747 61 L CB -0.656 41.357 42.059 -0.077 0.000 0.896 61 L HN 0.141 nan 8.230 nan 0.000 0.432 62 A N -0.408 122.352 122.820 -0.100 0.000 1.877 62 A HA -0.098 4.220 4.320 -0.004 0.000 0.216 62 A C 2.441 179.935 177.584 -0.149 0.000 1.186 62 A CA 1.773 53.714 52.037 -0.160 0.000 0.620 62 A CB -1.233 17.667 19.000 -0.167 0.000 0.822 62 A HN 0.562 nan 8.150 nan 0.000 0.443 63 A N -0.769 121.992 122.820 -0.099 0.000 2.019 63 A HA 0.003 4.321 4.320 -0.004 0.000 0.219 63 A C 2.111 179.728 177.584 0.055 0.000 1.164 63 A CA 1.414 53.383 52.037 -0.114 0.000 0.644 63 A CB -0.479 18.488 19.000 -0.055 0.000 0.805 63 A HN 0.475 nan 8.150 nan 0.000 0.449 64 L N -2.447 118.874 121.223 0.164 0.000 2.240 64 L HA -0.072 4.265 4.340 -0.004 0.000 0.211 64 L C 2.273 179.162 176.870 0.031 0.000 1.106 64 L CA 0.741 55.656 54.840 0.125 0.000 0.793 64 L CB -0.200 41.899 42.059 0.066 0.000 0.927 64 L HN 0.456 nan 8.230 nan 0.000 0.446 65 Y N -0.595 119.605 120.300 -0.167 0.000 2.314 65 Y HA -0.092 4.456 4.550 -0.004 0.000 0.294 65 Y C 2.207 177.957 175.900 -0.250 0.000 1.119 65 Y CA 0.887 58.850 58.100 -0.228 0.000 1.179 65 Y CB -0.086 38.194 38.460 -0.299 0.000 1.025 65 Y HN 0.021 nan 8.280 nan 0.000 0.541 66 L N -1.250 119.854 121.223 -0.198 0.000 2.056 66 L HA -0.187 4.151 4.340 -0.004 0.000 0.207 66 L C 2.603 179.427 176.870 -0.078 0.000 1.078 66 L CA 1.180 55.813 54.840 -0.346 0.000 0.749 66 L CB -0.784 40.599 42.059 -1.126 0.000 0.901 66 L HN 0.160 nan 8.230 nan 0.000 0.433 67 A N -0.704 122.109 122.820 -0.012 0.000 1.933 67 A HA -0.140 4.178 4.320 -0.004 0.000 0.218 67 A C 2.313 179.924 177.584 0.044 0.000 1.175 67 A CA 1.457 53.597 52.037 0.171 0.000 0.628 67 A CB -0.729 18.411 19.000 0.234 0.000 0.814 67 A HN 0.198 nan 8.150 nan 0.000 0.444 68 V N -1.307 118.570 119.914 -0.062 0.000 2.626 68 V HA 0.127 4.245 4.120 -0.004 0.000 0.252 68 V C 1.839 177.917 176.094 -0.027 0.000 1.067 68 V CA 1.932 64.167 62.300 -0.108 0.000 1.081 68 V CB 0.124 31.829 31.823 -0.196 0.000 0.686 68 V HN 1.012 nan 8.190 nan 0.000 0.468 69 G N -1.097 107.690 108.800 -0.022 0.000 2.559 69 G HA2 -0.113 3.845 3.960 -0.004 0.000 0.202 69 G HA3 -0.113 3.845 3.960 -0.004 0.000 0.202 69 G C -0.024 174.865 174.900 -0.019 0.000 0.992 69 G CA -0.380 44.727 45.100 0.013 0.000 0.764 69 G HN 0.196 nan 8.290 nan 0.000 0.525 70 I N 2.646 123.159 120.570 -0.096 0.000 2.664 70 I HA 0.206 4.374 4.170 -0.004 0.000 0.284 70 I C -0.021 176.076 176.117 -0.033 0.000 1.154 70 I CA -0.448 60.776 61.300 -0.127 0.000 1.402 70 I CB 0.601 38.432 38.000 -0.282 0.000 1.395 70 I HN 0.141 nan 8.210 nan 0.000 0.545 71 D N 10.437 130.855 120.400 0.030 0.000 2.313 71 D HA 0.239 4.877 4.640 -0.004 0.000 0.239 71 D C -1.520 174.823 176.300 0.072 0.000 1.142 71 D CA -2.143 51.907 54.000 0.083 0.000 0.847 71 D CB 1.666 42.550 40.800 0.140 0.000 1.082 71 D HN 0.239 nan 8.370 nan 0.000 0.480 72 P HA -0.110 nan 4.420 nan 0.000 0.223 72 P C 1.056 178.388 177.300 0.052 0.000 1.151 72 P CA 0.990 64.116 63.100 0.043 0.000 0.787 72 P CB 0.008 31.727 31.700 0.031 0.000 0.788 73 T N -4.475 110.122 114.554 0.072 0.000 3.067 73 T HA -0.002 4.346 4.350 -0.004 0.000 0.261 73 T C 1.971 176.706 174.700 0.058 0.000 1.110 73 T CA 0.620 62.757 62.100 0.062 0.000 1.113 73 T CB -0.257 68.653 68.868 0.069 0.000 0.917 73 T HN -0.045 nan 8.240 nan 0.000 0.499 74 Q N 1.364 121.212 119.800 0.080 0.000 2.287 74 Q HA 0.562 4.900 4.340 -0.004 0.000 0.201 74 Q C 0.883 176.913 176.000 0.050 0.000 0.946 74 Q CA 0.846 56.707 55.803 0.097 0.000 0.868 74 Q CB 0.138 28.983 28.738 0.177 0.000 0.967 74 Q HN 0.706 nan 8.270 nan 0.000 0.516 75 A N -0.873 121.978 122.820 0.052 0.000 2.312 75 A HA 0.747 5.065 4.320 -0.004 0.000 0.310 75 A C -0.820 176.734 177.584 -0.051 0.000 1.139 75 A CA -0.477 51.564 52.037 0.007 0.000 0.886 75 A CB 1.278 20.405 19.000 0.213 0.000 1.350 75 A HN 0.143 nan 8.150 nan 0.000 0.479 76 T N 1.290 115.738 114.554 -0.177 0.000 2.772 76 T HA 0.496 4.844 4.350 -0.004 0.000 0.288 76 T C -0.957 173.816 174.700 0.122 0.000 0.994 76 T CA -0.065 61.957 62.100 -0.129 0.000 0.951 76 T CB 0.631 69.246 68.868 -0.420 0.000 0.933 76 T HN 0.571 nan 8.240 nan 0.000 0.447 77 L N 6.192 127.520 121.223 0.175 0.000 2.342 77 L HA 0.809 5.146 4.340 -0.004 0.000 0.276 77 L C -1.353 175.640 176.870 0.205 0.000 0.997 77 L CA -0.822 54.112 54.840 0.157 0.000 0.838 77 L CB 0.157 42.232 42.059 0.027 0.000 1.224 77 L HN 0.616 nan 8.230 nan 0.000 0.416 78 F N 3.364 123.282 119.950 -0.052 0.000 2.643 78 F HA 0.719 5.244 4.527 -0.004 0.000 0.314 78 F C -1.199 174.568 175.800 -0.054 0.000 1.096 78 F CA -1.555 56.426 58.000 -0.031 0.000 0.953 78 F CB 0.822 39.840 39.000 0.030 0.000 1.345 78 F HN 0.180 nan 8.300 nan 0.000 0.468 79 I N 2.598 123.149 120.570 -0.032 0.000 2.325 79 I HA 0.180 4.348 4.170 -0.004 0.000 0.291 79 I C 1.497 177.569 176.117 -0.075 0.000 1.019 79 I CA -0.154 61.062 61.300 -0.140 0.000 1.302 79 I CB 1.514 39.481 38.000 -0.054 0.000 1.401 79 I HN 0.898 nan 8.210 nan 0.000 0.485 80 Q N 4.237 123.876 119.800 -0.270 0.000 2.118 80 Q HA -0.302 4.036 4.340 -0.004 0.000 0.211 80 Q C 2.032 178.001 176.000 -0.053 0.000 0.998 80 Q CA 2.659 58.321 55.803 -0.235 0.000 0.872 80 Q CB 0.050 28.619 28.738 -0.281 0.000 0.925 80 Q HN 0.853 nan 8.270 nan 0.000 0.414 81 S N -0.534 115.149 115.700 -0.028 0.000 2.474 81 S HA -0.105 4.363 4.470 -0.004 0.000 0.235 81 S C 1.123 175.762 174.600 0.066 0.000 0.997 81 S CA 1.046 59.255 58.200 0.014 0.000 0.949 81 S CB -0.139 63.053 63.200 -0.013 0.000 0.766 81 S HN 0.491 nan 8.310 nan 0.000 0.517 82 E N 0.606 120.868 120.200 0.105 0.000 2.489 82 E HA 0.139 4.487 4.350 -0.004 0.000 0.193 82 E C -0.590 176.109 176.600 0.165 0.000 1.057 82 E CA 0.056 56.529 56.400 0.122 0.000 0.866 82 E CB 0.375 30.148 29.700 0.122 0.000 0.916 82 E HN 0.379 nan 8.360 nan 0.000 0.500 83 V N 2.360 122.414 119.914 0.233 0.000 2.357 83 V HA 0.131 4.248 4.120 -0.004 0.000 0.281 83 V C -2.029 174.227 176.094 0.269 0.000 1.015 83 V CA -1.301 61.168 62.300 0.282 0.000 0.827 83 V CB 1.718 33.828 31.823 0.478 0.000 1.018 83 V HN -0.091 nan 8.190 nan 0.000 0.432 84 P HA -0.016 nan 4.420 nan 0.000 0.225 84 P C 1.597 178.952 177.300 0.092 0.000 1.156 84 P CA 1.000 64.164 63.100 0.107 0.000 0.787 84 P CB 0.381 32.116 31.700 0.058 0.000 0.802 85 A N -0.761 122.097 122.820 0.063 0.000 2.032 85 A HA -0.268 4.050 4.320 -0.004 0.000 0.221 85 A C 1.835 179.372 177.584 -0.078 0.000 1.165 85 A CA 1.727 53.738 52.037 -0.043 0.000 0.645 85 A CB -1.621 17.299 19.000 -0.133 0.000 0.807 85 A HN 0.239 nan 8.150 nan 0.000 0.453 86 H N -0.608 118.477 119.070 0.026 0.000 2.293 86 H HA 0.039 4.593 4.556 -0.004 0.000 0.300 86 H C 2.464 177.802 175.328 0.016 0.000 1.082 86 H CA 1.975 58.043 56.048 0.032 0.000 1.308 86 H CB -0.106 29.719 29.762 0.106 0.000 1.375 86 H HN 0.519 nan 8.280 nan 0.000 0.495 87 A N 0.361 123.269 122.820 0.146 0.000 1.968 87 A HA -0.152 4.166 4.320 -0.004 0.000 0.217 87 A C 2.118 179.755 177.584 0.088 0.000 1.169 87 A CA 1.203 53.292 52.037 0.088 0.000 0.638 87 A CB -0.239 18.793 19.000 0.053 0.000 0.812 87 A HN 0.445 nan 8.150 nan 0.000 0.446 88 Q N -0.542 119.298 119.800 0.067 0.000 1.990 88 Q HA -0.072 4.266 4.340 -0.004 0.000 0.200 88 Q C 2.487 178.544 176.000 0.095 0.000 0.980 88 Q CA 1.401 57.250 55.803 0.078 0.000 0.832 88 Q CB -0.381 28.376 28.738 0.032 0.000 0.897 88 Q HN 0.635 nan 8.270 nan 0.000 0.427 89 A N 1.065 123.891 122.820 0.010 0.000 1.978 89 A HA -0.156 4.161 4.320 -0.004 0.000 0.220 89 A C 2.248 179.826 177.584 -0.010 0.000 1.170 89 A CA 1.639 53.654 52.037 -0.036 0.000 0.636 89 A CB -0.779 18.141 19.000 -0.134 0.000 0.810 89 A HN 0.423 nan 8.150 nan 0.000 0.448 90 A N -1.278 121.561 122.820 0.031 0.000 2.019 90 A HA -0.027 4.291 4.320 -0.004 0.000 0.219 90 A C 1.304 178.963 177.584 0.126 0.000 1.164 90 A CA 0.561 52.629 52.037 0.051 0.000 0.644 90 A CB -0.544 18.497 19.000 0.069 0.000 0.805 90 A HN 0.807 nan 8.150 nan 0.000 0.449 94 Q N -0.072 119.617 119.800 -0.186 0.000 2.170 94 Q HA -0.159 4.179 4.340 -0.004 0.000 0.203 94 Q C 2.023 177.862 176.000 -0.268 0.000 0.976 94 Q CA 1.920 57.611 55.803 -0.187 0.000 0.858 94 Q CB -0.008 28.661 28.738 -0.115 0.000 0.907 94 Q HN 0.588 nan 8.270 nan 0.000 0.433 95 C N 0.399 119.452 119.300 -0.413 0.000 2.495 95 C HA 0.036 4.493 4.460 -0.004 0.000 0.275 95 C C 2.391 177.266 174.990 -0.191 0.000 1.392 95 C CA 0.015 58.809 59.018 -0.373 0.000 1.766 95 C CB -0.646 26.771 27.740 -0.538 0.000 1.933 95 C HN 0.595 nan 8.230 nan 0.000 0.519 96 I N -1.861 118.609 120.570 -0.168 0.000 3.783 96 I HA 0.212 4.380 4.170 -0.004 0.000 0.310 96 I C 0.638 176.557 176.117 -0.331 0.000 1.274 96 I CA 0.559 61.761 61.300 -0.165 0.000 1.294 96 I CB -0.258 37.714 38.000 -0.047 0.000 1.051 96 I HN -0.034 nan 8.210 nan 0.000 0.435 97 V N 2.775 122.534 119.914 -0.259 0.000 2.530 97 V HA 0.167 4.285 4.120 -0.004 0.000 0.282 97 V C -0.354 175.637 176.094 -0.173 0.000 1.048 97 V CA -0.204 61.935 62.300 -0.267 0.000 0.997 97 V CB 0.470 32.202 31.823 -0.152 0.000 0.987 97 V HN 0.187 nan 8.190 nan 0.000 0.477 98 Y N 5.492 125.769 120.300 -0.038 0.000 2.300 98 Y HA 0.352 4.901 4.550 -0.002 0.000 0.328 98 Y C 1.358 177.242 175.900 -0.028 0.000 1.270 98 Y CA -1.081 57.000 58.100 -0.032 0.000 1.352 98 Y CB 0.446 38.890 38.460 -0.027 0.000 1.286 98 Y HN 0.488 nan 8.280 nan 0.000 0.536 99 I N 0.178 120.845 120.570 0.162 0.000 2.353 99 I HA -0.109 4.059 4.170 -0.004 0.000 0.248 99 I C 2.154 178.310 176.117 0.066 0.000 1.119 99 I CA 1.375 62.723 61.300 0.080 0.000 1.417 99 I CB -1.025 37.009 38.000 0.057 0.000 1.078 99 I HN 0.838 nan 8.210 nan 0.000 0.421 100 G N 1.273 110.118 108.800 0.074 0.000 2.422 100 G HA2 -0.216 3.742 3.960 -0.004 0.000 0.218 100 G HA3 -0.216 3.742 3.960 -0.004 0.000 0.218 100 G C 1.540 176.469 174.900 0.050 0.000 1.146 100 G CA 0.523 45.650 45.100 0.045 0.000 0.769 100 G HN 0.470 nan 8.290 nan 0.000 0.547 101 E N 0.072 120.321 120.200 0.082 0.000 2.072 101 E HA -0.007 4.341 4.350 -0.004 0.000 0.191 101 E C 2.567 179.166 176.600 -0.002 0.000 0.985 101 E CA 0.423 56.848 56.400 0.041 0.000 0.801 101 E CB -0.178 29.548 29.700 0.043 0.000 0.750 101 E HN 0.390 nan 8.360 nan 0.000 0.452 102 L N 1.111 122.334 121.223 0.000 0.000 2.017 102 L HA -0.196 4.142 4.340 -0.004 0.000 0.208 102 L C 2.331 179.194 176.870 -0.011 0.000 1.073 102 L CA 1.336 56.161 54.840 -0.025 0.000 0.745 102 L CB -0.419 41.630 42.059 -0.016 0.000 0.894 102 L HN 0.116 nan 8.230 nan 0.000 0.432 103 E N -0.309 119.896 120.200 0.009 0.000 2.110 103 E HA -0.109 4.239 4.350 -0.004 0.000 0.193 103 E C 1.059 177.663 176.600 0.007 0.000 0.988 103 E CA 0.353 56.762 56.400 0.015 0.000 0.804 103 E CB -0.015 29.697 29.700 0.020 0.000 0.745 103 E HN 0.390 nan 8.360 nan 0.000 0.458 119 S N 3.571 119.317 115.700 0.076 0.000 2.558 119 S HA 0.410 4.878 4.470 -0.004 0.000 0.291 119 S C 1.497 176.146 174.600 0.081 0.000 1.306 119 S CA 0.515 58.759 58.200 0.074 0.000 1.056 119 S CB 1.617 64.862 63.200 0.075 0.000 0.836 119 S HN 1.914 nan 8.310 nan 0.000 0.504 120 A N 4.132 126.997 122.820 0.075 0.000 2.119 120 A HA 0.213 4.530 4.320 -0.004 0.000 0.217 120 A C 2.155 179.804 177.584 0.107 0.000 1.153 120 A CA 1.140 53.227 52.037 0.084 0.000 0.692 120 A CB -1.374 17.669 19.000 0.072 0.000 0.799 120 A HN 1.207 nan 8.150 nan 0.000 0.458 121 G N -0.287 108.577 108.800 0.106 0.000 2.462 121 G HA2 -0.142 3.816 3.960 -0.004 0.000 0.220 121 G HA3 -0.142 3.816 3.960 -0.004 0.000 0.220 121 G C 1.176 176.218 174.900 0.236 0.000 1.121 121 G CA 0.826 46.009 45.100 0.138 0.000 0.758 121 G HN 0.364 nan 8.290 nan 0.000 0.559 122 L N -0.265 121.080 121.223 0.203 0.000 2.465 122 L HA 0.203 4.540 4.340 -0.004 0.000 0.224 122 L C 2.294 179.375 176.870 0.350 0.000 1.145 122 L CA 0.993 55.993 54.840 0.268 0.000 0.834 122 L CB -0.223 41.932 42.059 0.160 0.000 0.944 122 L HN 0.359 nan 8.230 nan 0.000 0.451 123 L N -1.665 119.694 121.223 0.227 0.000 2.653 123 L HA 0.072 4.410 4.340 -0.004 0.000 0.230 123 L C 1.857 178.748 176.870 0.035 0.000 1.055 123 L CA 0.796 55.708 54.840 0.119 0.000 0.880 123 L CB 0.135 42.247 42.059 0.088 0.000 1.195 123 L HN 0.190 nan 8.230 nan 0.000 0.492 124 T N -3.203 111.399 114.554 0.079 0.000 3.105 124 T HA 0.020 4.368 4.350 -0.004 0.000 0.253 124 T C 1.529 176.251 174.700 0.036 0.000 1.047 124 T CA 0.393 62.516 62.100 0.038 0.000 0.944 124 T CB -0.641 68.276 68.868 0.082 0.000 1.016 124 T HN 0.497 nan 8.240 nan 0.000 0.544 125 Y N 1.209 121.562 120.300 0.089 0.000 2.509 125 Y HA 0.320 4.869 4.550 -0.003 0.000 0.293 125 Y C -1.341 174.662 175.900 0.171 0.000 1.133 125 Y CA -0.642 57.525 58.100 0.111 0.000 1.283 125 Y CB -1.531 37.033 38.460 0.173 0.000 1.001 125 Y HN 0.202 nan 8.280 nan 0.000 0.555 126 P HA -0.012 nan 4.420 nan 0.000 0.219 126 P C -1.387 175.878 177.300 -0.058 0.000 1.150 126 P CA 1.468 64.397 63.100 -0.285 0.000 0.814 126 P CB -0.722 30.794 31.700 -0.308 0.000 0.787 127 P HA 0.006 nan 4.420 nan 0.000 0.231 127 P C 0.611 177.909 177.300 -0.004 0.000 1.168 127 P CA 0.425 63.498 63.100 -0.045 0.000 0.779 127 P CB -0.063 31.609 31.700 -0.047 0.000 0.844 131 A N 0.844 123.556 122.820 -0.180 0.000 1.873 131 A HA -0.190 4.128 4.320 -0.004 0.000 0.218 131 A C 1.613 179.030 177.584 -0.277 0.000 1.193 131 A CA 2.425 54.323 52.037 -0.231 0.000 0.629 131 A CB -0.863 18.065 19.000 -0.121 0.000 0.826 131 A HN 0.502 nan 8.150 nan 0.000 0.447 132 D N -0.039 120.310 120.400 -0.084 0.000 2.204 132 D HA -0.214 4.423 4.640 -0.004 0.000 0.189 132 D C 1.819 177.684 176.300 -0.725 0.000 1.006 132 D CA 1.909 55.860 54.000 -0.081 0.000 0.855 132 D CB -0.438 40.416 40.800 0.090 0.000 0.946 132 D HN 0.558 nan 8.370 nan 0.000 0.448 133 I N 0.350 120.559 120.570 -0.601 0.000 2.110 133 I HA -0.219 3.949 4.170 -0.004 0.000 0.236 133 I C 2.532 178.389 176.117 -0.433 0.000 1.068 133 I CA 0.618 61.579 61.300 -0.565 0.000 1.333 133 I CB -0.287 37.548 38.000 -0.276 0.000 1.054 133 I HN -0.038 nan 8.210 nan 0.000 0.402 134 L N 0.338 121.298 121.223 -0.439 0.000 2.129 134 L HA -0.258 4.080 4.340 -0.004 0.000 0.212 134 L C 2.541 179.198 176.870 -0.354 0.000 1.087 134 L CA 1.231 55.789 54.840 -0.471 0.000 0.757 134 L CB -0.807 40.672 42.059 -0.967 0.000 0.896 134 L HN 0.328 nan 8.230 nan 0.000 0.434 135 L N -1.163 119.734 121.223 -0.542 0.000 2.129 135 L HA -0.244 4.094 4.340 -0.004 0.000 0.212 135 L C 1.653 177.975 176.870 -0.914 0.000 1.087 135 L CA 1.486 55.854 54.840 -0.788 0.000 0.757 135 L CB -0.382 40.942 42.059 -1.224 0.000 0.896 135 L HN 0.308 nan 8.230 nan 0.000 0.434 136 Y N -1.611 118.493 120.300 -0.326 0.000 2.555 136 Y HA 0.188 4.735 4.550 -0.004 0.000 0.259 136 Y C 0.634 176.440 175.900 -0.158 0.000 1.179 136 Y CA -0.764 57.146 58.100 -0.316 0.000 1.230 136 Y CB -0.603 37.465 38.460 -0.653 0.000 1.146 136 Y HN 0.118 nan 8.280 nan 0.000 0.526 137 N N 0.508 119.186 118.700 -0.037 0.000 2.727 137 N HA -0.190 4.548 4.740 -0.004 0.000 0.249 137 N C -0.090 175.448 175.510 0.047 0.000 1.048 137 N CA 0.983 54.048 53.050 0.026 0.000 0.714 137 N CB -0.746 37.765 38.487 0.040 0.000 0.959 137 N HN 0.412 nan 8.380 nan 0.000 0.544 138 T N -2.904 111.666 114.554 0.026 0.000 2.884 138 T HA 0.177 4.525 4.350 -0.004 0.000 0.298 138 T C 0.821 175.546 174.700 0.043 0.000 0.998 138 T CA -0.366 61.769 62.100 0.059 0.000 1.124 138 T CB 1.052 69.962 68.868 0.070 0.000 0.931 138 T HN 0.029 nan 8.240 nan 0.000 0.531 139 D N 2.422 122.857 120.400 0.058 0.000 2.262 139 D HA 0.251 4.889 4.640 -0.004 0.000 0.212 139 D C 0.478 176.793 176.300 0.024 0.000 0.964 139 D CA 0.577 54.607 54.000 0.050 0.000 0.875 139 D CB 0.287 41.135 40.800 0.080 0.000 0.996 139 D HN 0.654 nan 8.370 nan 0.000 0.497 140 I N 0.338 120.909 120.570 0.001 0.000 2.647 140 I HA 0.279 4.447 4.170 -0.004 0.000 0.295 140 I C -1.637 174.464 176.117 -0.026 0.000 1.078 140 I CA -0.771 60.512 61.300 -0.028 0.000 1.048 140 I CB 2.476 40.425 38.000 -0.084 0.000 1.239 140 I HN -0.407 nan 8.210 nan 0.000 0.421 141 V N 8.378 128.289 119.914 -0.005 0.000 2.407 141 V HA 0.423 4.541 4.120 -0.004 0.000 0.291 141 V C -2.242 173.864 176.094 0.019 0.000 1.018 141 V CA -1.364 60.947 62.300 0.018 0.000 0.842 141 V CB 1.652 33.505 31.823 0.050 0.000 0.996 141 V HN 0.576 nan 8.190 nan 0.000 0.426 142 P HA 0.167 nan 4.420 nan 0.000 0.252 142 P C -0.468 176.893 177.300 0.101 0.000 1.727 142 P CA 0.251 63.400 63.100 0.082 0.000 1.134 142 P CB 0.557 32.359 31.700 0.169 0.000 1.876 143 V N 0.633 120.590 119.914 0.073 0.000 3.046 143 V HA 0.936 5.054 4.120 -0.004 0.000 0.316 143 V C 0.440 176.569 176.094 0.059 0.000 1.104 143 V CA -0.897 61.444 62.300 0.069 0.000 1.006 143 V CB 1.595 33.456 31.823 0.064 0.000 1.058 143 V HN 0.349 nan 8.190 nan 0.000 0.440 144 G N -0.042 108.791 108.800 0.055 0.000 2.535 144 G HA2 0.357 4.314 3.960 -0.004 0.000 0.282 144 G HA3 0.357 4.314 3.960 -0.004 0.000 0.282 144 G C 0.373 175.301 174.900 0.048 0.000 1.350 144 G CA -0.135 44.992 45.100 0.046 0.000 1.039 144 G HN 0.812 nan 8.290 nan 0.000 0.509 145 E N 0.231 120.455 120.200 0.040 0.000 2.204 145 E HA -0.124 4.224 4.350 -0.004 0.000 0.194 145 E C 2.188 178.815 176.600 0.045 0.000 0.989 145 E CA 1.163 57.585 56.400 0.036 0.000 0.824 145 E CB -0.054 29.662 29.700 0.027 0.000 0.756 145 E HN 0.605 nan 8.360 nan 0.000 0.477 146 D N 0.183 120.617 120.400 0.055 0.000 2.263 146 D HA -0.181 4.457 4.640 -0.004 0.000 0.208 146 D C 1.374 177.753 176.300 0.133 0.000 0.971 146 D CA 0.747 54.792 54.000 0.076 0.000 0.867 146 D CB -0.201 40.642 40.800 0.071 0.000 0.929 146 D HN 0.173 nan 8.370 nan 0.000 0.492 147 Q N 0.026 119.911 119.800 0.141 0.000 2.356 147 Q HA 0.059 4.397 4.340 -0.004 0.000 0.205 147 Q C 1.915 178.002 176.000 0.146 0.000 0.901 147 Q CA -0.103 55.842 55.803 0.235 0.000 0.938 147 Q CB 0.334 29.168 28.738 0.159 0.000 1.081 147 Q HN 0.355 nan 8.270 nan 0.000 0.517 148 K N 1.710 122.154 120.400 0.073 0.000 2.097 148 K HA -0.277 4.041 4.320 -0.004 0.000 0.214 148 K C 1.776 178.379 176.600 0.005 0.000 1.052 148 K CA 1.793 58.101 56.287 0.034 0.000 0.932 148 K CB 0.107 32.618 32.500 0.019 0.000 0.716 148 K HN 0.261 nan 8.250 nan 0.000 0.455 149 Q N -0.877 118.897 119.800 -0.043 0.000 2.167 149 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 149 Q C 2.044 177.950 176.000 -0.157 0.000 0.970 149 Q CA 1.052 56.781 55.803 -0.123 0.000 0.855 149 Q CB 0.046 28.666 28.738 -0.197 0.000 0.911 149 Q HN 0.514 nan 8.270 nan 0.000 0.438 150 H N -0.162 118.910 119.070 0.003 0.000 2.423 150 H HA -0.094 4.460 4.556 -0.003 0.000 0.297 150 H C 2.040 177.354 175.328 -0.024 0.000 1.075 150 H CA 1.033 57.075 56.048 -0.010 0.000 1.342 150 H CB 0.303 30.077 29.762 0.021 0.000 1.395 150 H HN 0.281 nan 8.280 nan 0.000 0.530 151 I N 1.076 121.702 120.570 0.094 0.000 2.233 151 I HA -0.161 4.007 4.170 -0.004 0.000 0.243 151 I C 2.187 178.304 176.117 0.001 0.000 1.093 151 I CA 0.870 62.193 61.300 0.038 0.000 1.380 151 I CB -1.057 36.965 38.000 0.037 0.000 1.067 151 I HN 0.183 nan 8.210 nan 0.000 0.413 152 E N 0.718 120.914 120.200 -0.007 0.000 2.097 152 E HA -0.265 4.083 4.350 -0.004 0.000 0.196 152 E C 2.161 178.743 176.600 -0.030 0.000 1.000 152 E CA 1.272 57.661 56.400 -0.019 0.000 0.804 152 E CB -0.224 29.462 29.700 -0.024 0.000 0.740 152 E HN 0.243 nan 8.360 nan 0.000 0.454 153 L N 0.586 121.786 121.223 -0.037 0.000 2.017 153 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 153 L C 2.558 179.388 176.870 -0.067 0.000 1.073 153 L CA 2.431 57.240 54.840 -0.051 0.000 0.745 153 L CB -1.013 41.013 42.059 -0.055 0.000 0.894 153 L HN 0.185 nan 8.230 nan 0.000 0.432 154 T N -1.620 112.895 114.554 -0.065 0.000 2.881 154 T HA -0.187 4.161 4.350 -0.004 0.000 0.270 154 T C 1.971 176.596 174.700 -0.125 0.000 1.068 154 T CA 1.348 63.379 62.100 -0.116 0.000 1.131 154 T CB -0.260 68.533 68.868 -0.125 0.000 0.871 154 T HN 0.478 nan 8.240 nan 0.000 0.479 155 R N 0.371 120.827 120.500 -0.074 0.000 2.153 155 R HA 0.065 4.403 4.340 -0.004 0.000 0.218 155 R C 2.001 178.281 176.300 -0.034 0.000 1.072 155 R CA 1.248 57.318 56.100 -0.051 0.000 0.990 155 R CB -0.100 30.185 30.300 -0.026 0.000 0.889 155 R HN 0.426 nan 8.270 nan 0.000 0.452 156 D N 0.930 121.306 120.400 -0.040 0.000 2.137 156 D HA -0.048 4.590 4.640 -0.004 0.000 0.202 156 D C 2.012 178.293 176.300 -0.033 0.000 0.970 156 D CA 0.805 54.788 54.000 -0.028 0.000 0.837 156 D CB -0.044 40.737 40.800 -0.033 0.000 0.981 156 D HN 0.102 nan 8.370 nan 0.000 0.475 157 L N 0.762 121.944 121.223 -0.069 0.000 2.046 157 L HA -0.167 4.170 4.340 -0.004 0.000 0.208 157 L C 2.466 179.338 176.870 0.004 0.000 1.077 157 L CA 1.175 55.972 54.840 -0.071 0.000 0.747 157 L CB -0.378 41.598 42.059 -0.138 0.000 0.896 157 L HN -0.010 nan 8.230 nan 0.000 0.432 158 A N -0.149 122.640 122.820 -0.052 0.000 1.855 158 A HA -0.245 4.073 4.320 -0.004 0.000 0.215 158 A C 2.138 179.856 177.584 0.222 0.000 1.191 158 A CA 1.670 53.746 52.037 0.065 0.000 0.613 158 A CB -0.559 18.398 19.000 -0.071 0.000 0.829 158 A HN 0.346 nan 8.150 nan 0.000 0.442 159 E N -0.778 119.488 120.200 0.110 0.000 2.171 159 E HA -0.216 4.132 4.350 -0.004 0.000 0.197 159 E C 2.197 178.857 176.600 0.099 0.000 0.997 159 E CA 1.508 57.966 56.400 0.096 0.000 0.810 159 E CB -0.083 29.645 29.700 0.047 0.000 0.738 159 E HN 0.552 nan 8.360 nan 0.000 0.467 160 R N -1.314 119.243 120.500 0.095 0.000 2.210 160 R HA 0.002 4.339 4.340 -0.004 0.000 0.203 160 R C 1.844 178.204 176.300 0.101 0.000 1.010 160 R CA 0.535 56.668 56.100 0.055 0.000 1.008 160 R CB -0.037 30.261 30.300 -0.004 0.000 0.923 160 R HN 0.232 nan 8.270 nan 0.000 0.469 161 F N 0.680 120.683 119.950 0.089 0.000 2.335 161 F HA 0.028 4.553 4.527 -0.004 0.000 0.296 161 F C 1.559 177.453 175.800 0.156 0.000 1.091 161 F CA 0.831 58.946 58.000 0.192 0.000 1.399 161 F CB 0.117 39.339 39.000 0.370 0.000 1.067 161 F HN -0.006 nan 8.300 nan 0.000 0.520 162 N N 0.901 119.829 118.700 0.379 0.000 2.216 162 N HA -0.115 4.622 4.740 -0.004 0.000 0.183 162 N C 1.628 177.160 175.510 0.038 0.000 1.017 162 N CA 1.103 54.290 53.050 0.229 0.000 0.861 162 N CB -0.234 38.379 38.487 0.211 0.000 0.986 162 N HN 0.342 nan 8.380 nan 0.000 0.428 163 K N 0.474 120.872 120.400 -0.003 0.000 2.097 163 K HA -0.010 4.308 4.320 -0.004 0.000 0.205 163 K C 1.995 178.501 176.600 -0.157 0.000 1.050 163 K CA 0.460 56.711 56.287 -0.061 0.000 0.938 163 K CB 0.152 32.625 32.500 -0.045 0.000 0.718 163 K HN 0.102 nan 8.250 nan 0.000 0.442 164 R N 0.363 120.693 120.500 -0.284 0.000 2.056 164 R HA -0.070 4.268 4.340 -0.004 0.000 0.227 164 R C 2.072 178.029 176.300 -0.573 0.000 1.149 164 R CA 1.621 57.408 56.100 -0.522 0.000 0.937 164 R CB -0.302 29.483 30.300 -0.858 0.000 0.835 164 R HN 0.266 nan 8.270 nan 0.000 0.430 165 Y N -0.960 119.105 120.300 -0.392 0.000 2.448 165 Y HA 0.218 4.766 4.550 -0.003 0.000 0.289 165 Y C 1.125 176.900 175.900 -0.209 0.000 1.114 165 Y CA 0.353 58.223 58.100 -0.382 0.000 1.235 165 Y CB 0.547 38.564 38.460 -0.738 0.000 1.045 165 Y HN 0.387 nan 8.280 nan 0.000 0.554 166 G N 0.821 109.607 108.800 -0.023 0.000 2.484 166 G HA2 -0.156 3.802 3.960 -0.004 0.000 0.685 166 G HA3 -0.156 3.802 3.960 -0.004 0.000 0.685 166 G C -1.375 173.556 174.900 0.052 0.000 1.294 166 G CA -1.150 43.956 45.100 0.010 0.000 0.879 166 G HN 0.047 nan 8.290 nan 0.000 0.646 167 E N 0.024 120.244 120.200 0.034 0.000 2.271 167 E HA 0.360 4.708 4.350 -0.004 0.000 0.255 167 E C 1.218 177.813 176.600 -0.008 0.000 1.177 167 E CA 0.160 56.582 56.400 0.037 0.000 0.946 167 E CB 0.154 29.870 29.700 0.027 0.000 1.009 167 E HN 0.455 nan 8.360 nan 0.000 0.451 168 L N 4.150 125.331 121.223 -0.069 0.000 2.600 168 L HA 0.251 4.588 4.340 -0.004 0.000 0.213 168 L C -0.070 176.631 176.870 -0.281 0.000 1.045 168 L CA -0.090 54.592 54.840 -0.263 0.000 0.863 168 L CB 0.312 42.033 42.059 -0.564 0.000 1.189 168 L HN 0.439 nan 8.230 nan 0.000 0.484 169 F N 0.400 120.338 119.950 -0.021 0.000 2.375 169 F HA 0.253 4.777 4.527 -0.004 0.000 0.333 169 F C 0.771 176.551 175.800 -0.033 0.000 1.104 169 F CA -0.662 57.295 58.000 -0.072 0.000 1.149 169 F CB 0.864 39.802 39.000 -0.104 0.000 1.190 169 F HN -0.239 nan 8.300 nan 0.000 0.533 170 T N 3.612 118.277 114.554 0.185 0.000 2.889 170 T HA 0.419 4.767 4.350 -0.004 0.000 0.291 170 T C -0.144 174.599 174.700 0.072 0.000 0.995 170 T CA -0.262 61.895 62.100 0.096 0.000 1.092 170 T CB 0.699 69.606 68.868 0.064 0.000 0.954 170 T HN 0.149 nan 8.240 nan 0.000 0.506 171 I N 6.306 126.908 120.570 0.054 0.000 2.322 171 I HA 0.259 4.427 4.170 -0.004 0.000 0.292 171 I C -1.617 174.508 176.117 0.012 0.000 1.060 171 I CA -2.100 59.216 61.300 0.027 0.000 1.309 171 I CB 0.714 38.734 38.000 0.032 0.000 1.415 171 I HN 0.429 nan 8.210 nan 0.000 0.492 172 P HA 0.291 nan 4.420 nan 0.000 0.276 172 P C -1.071 176.228 177.300 -0.001 0.000 1.261 172 P CA -0.508 62.586 63.100 -0.009 0.000 0.800 172 P CB 1.035 32.713 31.700 -0.037 0.000 1.066 173 E N -0.664 119.540 120.200 0.005 0.000 2.390 173 E HA 0.640 4.987 4.350 -0.004 0.000 0.277 173 E C -1.845 174.762 176.600 0.011 0.000 0.939 173 E CA -1.290 55.116 56.400 0.010 0.000 0.769 173 E CB 1.566 31.275 29.700 0.015 0.000 1.251 173 E HN 0.337 nan 8.360 nan 0.000 0.450 174 A N 3.425 126.255 122.820 0.016 0.000 2.394 174 A HA 0.640 4.958 4.320 -0.004 0.000 0.333 174 A C -0.661 176.937 177.584 0.024 0.000 1.397 174 A CA -0.617 51.433 52.037 0.023 0.000 0.884 174 A CB -0.183 18.835 19.000 0.031 0.000 1.147 174 A HN 0.643 nan 8.150 nan 0.000 0.505 175 R N 1.270 121.782 120.500 0.019 0.000 2.560 175 R HA 0.518 4.856 4.340 -0.004 0.000 0.267 175 R C -1.304 175.010 176.300 0.024 0.000 1.150 175 R CA -0.641 55.472 56.100 0.022 0.000 0.997 175 R CB 0.500 30.811 30.300 0.019 0.000 1.250 175 R HN 0.662 nan 8.270 nan 0.000 0.433 176 I N 2.190 122.788 120.570 0.047 0.000 2.325 176 I HA 0.520 4.688 4.170 -0.004 0.000 0.291 176 I C -2.527 173.628 176.117 0.064 0.000 1.019 176 I CA -1.915 59.434 61.300 0.083 0.000 1.302 176 I CB 1.144 39.205 38.000 0.102 0.000 1.401 176 I HN 0.534 nan 8.210 nan 0.000 0.485 177 P HA 0.181 nan 4.420 nan 0.000 0.275 177 P C -0.810 176.528 177.300 0.063 0.000 1.228 177 P CA -0.311 62.830 63.100 0.068 0.000 0.786 177 P CB 0.448 32.188 31.700 0.066 0.000 0.927 178 K N -1.009 119.421 120.400 0.049 0.000 3.003 178 K HA -0.168 4.150 4.320 -0.004 0.000 0.257 178 K C 0.238 176.823 176.600 -0.025 0.000 0.958 178 K CA 0.389 56.686 56.287 0.017 0.000 0.707 178 K CB -2.120 30.393 32.500 0.022 0.000 1.279 178 K HN 0.466 nan 8.250 nan 0.000 0.479 179 V N -0.011 119.894 119.914 -0.015 0.000 2.681 179 V HA 0.209 4.327 4.120 -0.004 0.000 0.306 179 V C 1.128 177.190 176.094 -0.052 0.000 1.077 179 V CA 1.092 63.369 62.300 -0.038 0.000 1.224 179 V CB 0.808 32.625 31.823 -0.010 0.000 0.879 179 V HN 0.419 nan 8.190 nan 0.000 0.494 180 G N 4.354 113.104 108.800 -0.084 0.000 2.557 180 G HA2 0.707 4.665 3.960 -0.004 0.000 0.302 180 G HA3 0.707 4.665 3.960 -0.004 0.000 0.302 180 G C 0.054 174.928 174.900 -0.044 0.000 1.311 180 G CA -0.558 44.496 45.100 -0.077 0.000 1.030 180 G HN 1.644 nan 8.290 nan 0.000 0.509 181 A N -0.554 122.250 122.820 -0.027 0.000 2.448 181 A HA 0.460 4.778 4.320 -0.004 0.000 0.239 181 A C 0.781 178.366 177.584 0.002 0.000 1.080 181 A CA -0.119 51.920 52.037 0.004 0.000 0.779 181 A CB 0.154 19.173 19.000 0.031 0.000 1.026 181 A HN 0.638 nan 8.150 nan 0.000 0.499 182 R N 1.515 122.026 120.500 0.018 0.000 2.210 182 R HA 0.348 4.686 4.340 -0.004 0.000 0.338 182 R C -0.326 175.985 176.300 0.019 0.000 1.062 182 R CA -0.490 55.618 56.100 0.014 0.000 0.902 182 R CB -0.014 30.297 30.300 0.018 0.000 1.050 182 R HN 0.618 nan 8.270 nan 0.000 0.461 186 L N 3.157 124.381 121.223 0.001 0.000 2.492 186 L HA 0.120 4.458 4.340 -0.004 0.000 0.223 186 L C 2.095 178.949 176.870 -0.027 0.000 1.132 186 L CA 1.009 55.836 54.840 -0.023 0.000 0.850 186 L CB -0.240 41.795 42.059 -0.039 0.000 0.966 186 L HN 0.735 nan 8.230 nan 0.000 0.454 187 V N -6.075 113.830 119.914 -0.016 0.000 3.212 187 V HA 0.232 4.349 4.120 -0.004 0.000 0.244 187 V C 0.506 176.594 176.094 -0.011 0.000 1.151 187 V CA 0.075 62.365 62.300 -0.016 0.000 1.119 187 V CB 0.259 32.074 31.823 -0.013 0.000 0.838 187 V HN 0.038 nan 8.190 nan 0.000 0.470 188 D N 2.577 122.975 120.400 -0.003 0.000 2.373 188 D HA 0.391 5.029 4.640 -0.004 0.000 0.227 188 D C -1.747 174.546 176.300 -0.012 0.000 1.091 188 D CA -2.071 51.925 54.000 -0.006 0.000 0.840 188 D CB 2.152 42.953 40.800 0.002 0.000 1.060 188 D HN 0.200 nan 8.370 nan 0.000 0.502 189 P HA -0.090 nan 4.420 nan 0.000 0.223 189 P C 1.043 178.327 177.300 -0.028 0.000 1.144 189 P CA 0.822 63.901 63.100 -0.035 0.000 0.783 189 P CB 0.534 32.202 31.700 -0.053 0.000 0.771 190 T N -1.659 112.884 114.554 -0.018 0.000 3.040 190 T HA 0.088 4.436 4.350 -0.004 0.000 0.250 190 T C 0.576 175.272 174.700 -0.005 0.000 1.058 190 T CA -0.060 62.032 62.100 -0.014 0.000 0.988 190 T CB -0.009 68.852 68.868 -0.012 0.000 0.993 190 T HN 0.092 nan 8.240 nan 0.000 0.519 191 K N 1.395 121.794 120.400 -0.001 0.000 2.318 191 K HA 0.411 4.728 4.320 -0.004 0.000 0.249 191 K C -0.162 176.443 176.600 0.009 0.000 0.942 191 K CA -0.744 55.546 56.287 0.005 0.000 0.808 191 K CB 1.483 33.988 32.500 0.010 0.000 1.189 191 K HN -0.116 nan 8.250 nan 0.000 0.428 195 K N 1.232 121.369 120.400 -0.438 0.000 2.432 195 K HA 0.149 4.467 4.320 -0.004 0.000 0.196 195 K C 0.801 177.041 176.600 -0.600 0.000 1.038 195 K CA 1.332 57.105 56.287 -0.857 0.000 0.986 195 K CB -0.106 32.108 32.500 -0.475 0.000 0.782 195 K HN 0.293 nan 8.250 nan 0.000 0.485 196 S N 1.114 116.636 115.700 -0.297 0.000 2.605 196 S HA 0.009 4.477 4.470 -0.004 0.000 0.217 196 S C -0.024 174.532 174.600 -0.074 0.000 0.958 196 S CA -0.413 57.699 58.200 -0.147 0.000 0.919 196 S CB -0.170 62.976 63.200 -0.090 0.000 0.780 196 S HN 0.316 nan 8.310 nan 0.000 0.507 197 D N 2.618 122.978 120.400 -0.066 0.000 2.455 197 D HA 0.081 4.719 4.640 -0.004 0.000 0.241 197 D C -1.755 174.617 176.300 0.120 0.000 1.138 197 D CA -1.387 52.654 54.000 0.069 0.000 0.877 197 D CB 1.293 42.200 40.800 0.178 0.000 1.187 197 D HN 0.005 nan 8.370 nan 0.000 0.451 198 P HA -0.037 nan 4.420 nan 0.000 0.226 198 P C -0.058 177.292 177.300 0.083 0.000 1.153 198 P CA 0.677 63.818 63.100 0.068 0.000 0.777 198 P CB 0.210 31.933 31.700 0.038 0.000 0.794 199 N N -0.200 118.560 118.700 0.100 0.000 2.546 199 N HA 0.153 4.891 4.740 -0.004 0.000 0.238 199 N C -1.840 173.704 175.510 0.057 0.000 0.984 199 N CA -2.178 50.908 53.050 0.059 0.000 0.935 199 N CB 1.200 39.704 38.487 0.028 0.000 1.122 199 N HN -0.150 nan 8.380 nan 0.000 0.510 200 P HA -0.138 nan 4.420 nan 0.000 0.223 200 P C 0.404 177.352 177.300 -0.587 0.000 1.144 200 P CA 1.121 64.012 63.100 -0.348 0.000 0.783 200 P CB 0.220 31.820 31.700 -0.167 0.000 0.771 201 K N -0.647 119.591 120.400 -0.270 0.000 2.504 201 K HA 0.114 4.432 4.320 -0.004 0.000 0.195 201 K C 1.860 178.349 176.600 -0.186 0.000 1.036 201 K CA 0.636 56.794 56.287 -0.217 0.000 0.984 201 K CB -0.207 32.225 32.500 -0.113 0.000 0.788 201 K HN 0.077 nan 8.250 nan 0.000 0.488 202 A N 0.683 123.410 122.820 -0.156 0.000 2.021 202 A HA -0.011 4.307 4.320 -0.004 0.000 0.216 202 A C 0.674 178.293 177.584 0.058 0.000 1.163 202 A CA 0.579 52.616 52.037 0.000 0.000 0.676 202 A CB -0.119 18.954 19.000 0.121 0.000 0.818 202 A HN 0.333 nan 8.150 nan 0.000 0.453 203 Y N -3.063 117.224 120.300 -0.022 0.000 2.633 203 Y HA 0.809 5.357 4.550 -0.004 0.000 0.339 203 Y C -0.634 175.248 175.900 -0.031 0.000 1.045 203 Y CA -1.952 56.133 58.100 -0.024 0.000 1.098 203 Y CB 1.042 39.489 38.460 -0.022 0.000 1.296 203 Y HN -0.107 nan 8.280 nan 0.000 0.494 204 I N 1.794 122.430 120.570 0.110 0.000 2.466 204 I HA 0.272 4.440 4.170 -0.004 0.000 0.289 204 I C -0.509 175.673 176.117 0.108 0.000 1.026 204 I CA -0.586 60.728 61.300 0.023 0.000 1.078 204 I CB 2.222 40.209 38.000 -0.021 0.000 1.249 204 I HN 0.768 nan 8.210 nan 0.000 0.429 205 T N 5.575 120.187 114.554 0.096 0.000 2.874 205 T HA 0.354 4.702 4.350 -0.004 0.000 0.281 205 T C 1.362 176.039 174.700 -0.038 0.000 0.994 205 T CA -0.375 61.767 62.100 0.069 0.000 1.015 205 T CB 1.167 70.089 68.868 0.091 0.000 1.028 205 T HN 0.425 nan 8.240 nan 0.000 0.523 206 L N 1.736 122.901 121.223 -0.095 0.000 2.478 206 L HA 0.163 4.501 4.340 -0.004 0.000 0.223 206 L C 1.362 178.112 176.870 -0.200 0.000 1.140 206 L CA 0.896 55.631 54.840 -0.175 0.000 0.842 206 L CB -0.146 41.774 42.059 -0.231 0.000 0.953 206 L HN 0.505 nan 8.230 nan 0.000 0.452 207 L N -1.597 119.520 121.223 -0.177 0.000 2.808 207 L HA 0.203 4.541 4.340 -0.004 0.000 0.246 207 L C -0.183 176.643 176.870 -0.073 0.000 1.153 207 L CA -0.365 54.368 54.840 -0.178 0.000 0.956 207 L CB 0.211 42.111 42.059 -0.266 0.000 1.270 207 L HN -0.009 nan 8.230 nan 0.000 0.528 208 D N 1.879 122.244 120.400 -0.058 0.000 2.424 208 D HA 0.079 4.716 4.640 -0.004 0.000 0.244 208 D C 0.001 176.281 176.300 -0.033 0.000 1.134 208 D CA 0.089 54.066 54.000 -0.039 0.000 0.881 208 D CB 1.085 41.856 40.800 -0.048 0.000 1.191 208 D HN 0.177 nan 8.370 nan 0.000 0.445 209 D N 0.299 120.688 120.400 -0.018 0.000 2.393 209 D HA 0.181 4.819 4.640 -0.004 0.000 0.246 209 D C 0.845 177.129 176.300 -0.027 0.000 1.275 209 D CA -0.589 53.405 54.000 -0.010 0.000 0.979 209 D CB 0.354 41.154 40.800 0.000 0.000 1.101 209 D HN 0.197 nan 8.370 nan 0.000 0.505 210 A N -0.461 122.345 122.820 -0.024 0.000 2.015 210 A HA -0.172 4.146 4.320 -0.004 0.000 0.219 210 A C 2.013 179.576 177.584 -0.035 0.000 1.163 210 A CA 1.382 53.400 52.037 -0.033 0.000 0.646 210 A CB -0.706 18.278 19.000 -0.027 0.000 0.806 210 A HN 0.586 nan 8.150 nan 0.000 0.448 211 K N -0.724 119.659 120.400 -0.029 0.000 2.031 211 K HA -0.093 4.225 4.320 -0.004 0.000 0.205 211 K C 2.022 178.598 176.600 -0.039 0.000 1.049 211 K CA 1.699 57.968 56.287 -0.030 0.000 0.939 211 K CB -0.234 32.252 32.500 -0.023 0.000 0.717 211 K HN 0.503 nan 8.250 nan 0.000 0.438 212 T N 2.050 116.579 114.554 -0.042 0.000 2.708 212 T HA -0.119 4.229 4.350 -0.004 0.000 0.266 212 T C 1.968 176.627 174.700 -0.069 0.000 1.037 212 T CA 1.402 63.468 62.100 -0.056 0.000 1.146 212 T CB -0.232 68.603 68.868 -0.056 0.000 0.865 212 T HN 0.155 nan 8.240 nan 0.000 0.435 213 I N 1.188 121.719 120.570 -0.065 0.000 2.099 213 I HA -0.215 3.953 4.170 -0.004 0.000 0.239 213 I C 2.823 178.895 176.117 -0.076 0.000 1.066 213 I CA 1.735 62.990 61.300 -0.075 0.000 1.324 213 I CB -0.539 37.417 38.000 -0.073 0.000 1.037 213 I HN 0.315 nan 8.210 nan 0.000 0.401 214 E N 1.424 121.585 120.200 -0.066 0.000 2.130 214 E HA -0.255 4.093 4.350 -0.004 0.000 0.196 214 E C 2.110 178.677 176.600 -0.055 0.000 0.998 214 E CA 1.478 57.840 56.400 -0.062 0.000 0.806 214 E CB 0.124 29.794 29.700 -0.049 0.000 0.738 214 E HN 0.433 nan 8.360 nan 0.000 0.459 215 K N -0.021 120.347 120.400 -0.053 0.000 2.137 215 K HA -0.043 4.275 4.320 -0.004 0.000 0.202 215 K C 2.193 178.758 176.600 -0.058 0.000 1.052 215 K CA 0.703 56.961 56.287 -0.049 0.000 0.961 215 K CB 0.022 32.495 32.500 -0.045 0.000 0.741 215 K HN -0.016 nan 8.250 nan 0.000 0.452 216 K N 0.921 121.276 120.400 -0.075 0.000 2.148 216 K HA 0.012 4.330 4.320 -0.004 0.000 0.204 216 K C 2.020 178.574 176.600 -0.077 0.000 1.050 216 K CA 0.801 57.034 56.287 -0.089 0.000 0.942 216 K CB 0.100 32.529 32.500 -0.118 0.000 0.724 216 K HN 0.071 nan 8.250 nan 0.000 0.446 217 I N 0.756 121.280 120.570 -0.076 0.000 2.439 217 I HA -0.225 3.943 4.170 -0.004 0.000 0.251 217 I C 1.888 177.970 176.117 -0.058 0.000 1.139 217 I CA 1.238 62.491 61.300 -0.078 0.000 1.438 217 I CB -0.257 37.681 38.000 -0.103 0.000 1.085 217 I HN 0.127 nan 8.210 nan 0.000 0.427 218 K N 0.518 120.890 120.400 -0.046 0.000 2.155 218 K HA -0.012 4.306 4.320 -0.004 0.000 0.203 218 K C 1.107 177.697 176.600 -0.016 0.000 1.052 218 K CA 0.453 56.726 56.287 -0.022 0.000 0.948 218 K CB 0.163 32.653 32.500 -0.017 0.000 0.728 218 K HN 0.201 nan 8.250 nan 0.000 0.448 225 E N 1.511 121.757 120.200 0.077 0.000 2.110 225 E HA -0.039 4.309 4.350 -0.004 0.000 0.193 225 E C 1.379 177.948 176.600 -0.052 0.000 0.988 225 E CA 1.266 57.686 56.400 0.034 0.000 0.804 225 E CB -0.281 29.449 29.700 0.050 0.000 0.745 225 E HN 0.638 nan 8.360 nan 0.000 0.458 226 G N 1.096 109.800 108.800 -0.161 0.000 2.155 226 G HA2 -0.293 3.665 3.960 -0.004 0.000 0.257 226 G HA3 -0.293 3.665 3.960 -0.004 0.000 0.257 226 G C 0.324 174.887 174.900 -0.561 0.000 0.983 226 G CA 0.890 45.603 45.100 -0.646 0.000 0.676 226 G HN 0.513 nan 8.290 nan 0.000 0.528 227 T N -1.284 113.149 114.554 -0.202 0.000 2.807 227 T HA 0.662 5.010 4.350 -0.004 0.000 0.279 227 T C 0.403 175.151 174.700 0.080 0.000 0.993 227 T CA -1.102 60.958 62.100 -0.068 0.000 0.970 227 T CB 1.433 70.281 68.868 -0.033 0.000 0.950 227 T HN 0.492 nan 8.240 nan 0.000 0.441 228 I N 4.179 124.754 120.570 0.008 0.000 2.352 228 I HA 0.284 4.452 4.170 -0.004 0.000 0.303 228 I C 0.807 176.877 176.117 -0.079 0.000 1.194 228 I CA 0.124 61.356 61.300 -0.114 0.000 1.518 228 I CB -1.192 36.635 38.000 -0.288 0.000 1.489 228 I HN 0.546 nan 8.210 nan 0.000 0.702 229 R N 3.502 123.977 120.500 -0.041 0.000 2.686 229 R HA 0.361 4.698 4.340 -0.004 0.000 0.283 229 R C -1.093 175.218 176.300 0.018 0.000 0.978 229 R CA -0.774 55.330 56.100 0.006 0.000 0.897 229 R CB 2.970 33.282 30.300 0.019 0.000 1.192 229 R HN 0.266 nan 8.270 nan 0.000 0.457 238 I N 2.704 123.136 120.570 -0.230 0.000 2.286 238 I HA -0.072 4.096 4.170 -0.004 0.000 0.248 238 I C 2.668 178.664 176.117 -0.202 0.000 1.115 238 I CA 1.800 62.940 61.300 -0.266 0.000 1.392 238 I CB -0.893 36.898 38.000 -0.347 0.000 1.065 238 I HN 0.179 nan 8.210 nan 0.000 0.418 239 S N 0.937 116.465 115.700 -0.286 0.000 2.383 239 S HA -0.175 4.293 4.470 -0.004 0.000 0.227 239 S C 1.781 176.247 174.600 -0.224 0.000 1.026 239 S CA 1.483 59.389 58.200 -0.489 0.000 0.981 239 S CB -0.354 62.361 63.200 -0.808 0.000 0.818 239 S HN 0.465 nan 8.310 nan 0.000 0.472 240 N N 1.405 120.026 118.700 -0.131 0.000 2.080 240 N HA -0.030 4.707 4.740 -0.004 0.000 0.189 240 N C 1.538 177.073 175.510 0.042 0.000 1.036 240 N CA 0.901 53.933 53.050 -0.030 0.000 0.846 240 N CB -0.488 37.977 38.487 -0.037 0.000 1.015 240 N HN 0.088 nan 8.380 nan 0.000 0.423 241 L N 0.812 122.068 121.223 0.055 0.000 2.081 241 L HA -0.075 4.263 4.340 -0.004 0.000 0.212 241 L C 2.150 179.197 176.870 0.295 0.000 1.080 241 L CA 1.246 56.180 54.840 0.156 0.000 0.754 241 L CB -1.059 41.157 42.059 0.261 0.000 0.893 241 L HN 0.333 nan 8.230 nan 0.000 0.433 242 L N -1.093 120.308 121.223 0.296 0.000 2.201 242 L HA -0.179 4.159 4.340 -0.004 0.000 0.212 242 L C 2.184 179.226 176.870 0.287 0.000 1.105 242 L CA 0.602 55.649 54.840 0.346 0.000 0.775 242 L CB -0.303 41.896 42.059 0.233 0.000 0.913 242 L HN 0.351 nan 8.230 nan 0.000 0.440 243 N N 0.027 118.866 118.700 0.232 0.000 2.207 243 N HA -0.046 4.692 4.740 -0.004 0.000 0.182 243 N C 1.850 177.449 175.510 0.148 0.000 1.020 243 N CA 1.051 54.217 53.050 0.194 0.000 0.858 243 N CB 0.040 38.628 38.487 0.168 0.000 0.991 243 N HN 0.229 nan 8.380 nan 0.000 0.427 244 I N -0.121 120.527 120.570 0.130 0.000 2.142 244 I HA -0.307 3.861 4.170 -0.004 0.000 0.240 244 I C 2.058 178.248 176.117 0.121 0.000 1.078 244 I CA 0.997 62.349 61.300 0.087 0.000 1.343 244 I CB -0.361 37.662 38.000 0.039 0.000 1.046 244 I HN 0.083 nan 8.210 nan 0.000 0.405 245 Y N 1.313 121.622 120.300 0.014 0.000 2.114 245 Y HA -0.370 4.178 4.550 -0.004 0.000 0.282 245 Y C 3.010 178.936 175.900 0.043 0.000 1.165 245 Y CA 1.661 59.759 58.100 -0.003 0.000 1.148 245 Y CB -0.781 37.678 38.460 -0.002 0.000 0.972 245 Y HN 0.226 nan 8.280 nan 0.000 0.504 246 S N -1.226 114.665 115.700 0.318 0.000 2.355 246 S HA -0.170 4.298 4.470 -0.004 0.000 0.222 246 S C 2.110 176.786 174.600 0.126 0.000 1.031 246 S CA 2.294 60.605 58.200 0.185 0.000 0.993 246 S CB -0.977 62.295 63.200 0.120 0.000 0.859 246 S HN 0.678 nan 8.310 nan 0.000 0.453 247 T N 0.680 115.292 114.554 0.097 0.000 2.867 247 T HA 0.125 4.473 4.350 -0.004 0.000 0.268 247 T C 1.933 176.662 174.700 0.048 0.000 1.057 247 T CA 1.061 63.189 62.100 0.047 0.000 1.136 247 T CB -0.536 68.340 68.868 0.014 0.000 0.874 247 T HN 0.365 nan 8.240 nan 0.000 0.466 248 L N 1.580 122.848 121.223 0.074 0.000 2.131 248 L HA 0.040 4.377 4.340 -0.004 0.000 0.206 248 L C 3.091 180.008 176.870 0.078 0.000 1.087 248 L CA 1.487 56.369 54.840 0.070 0.000 0.767 248 L CB -0.519 41.567 42.059 0.045 0.000 0.917 248 L HN 0.506 nan 8.230 nan 0.000 0.441 249 S N -1.192 114.583 115.700 0.125 0.000 2.478 249 S HA 0.081 4.549 4.470 -0.004 0.000 0.222 249 S C 1.627 176.292 174.600 0.108 0.000 1.008 249 S CA 0.666 58.952 58.200 0.143 0.000 0.928 249 S CB 0.646 64.014 63.200 0.280 0.000 0.781 249 S HN 0.522 nan 8.310 nan 0.000 0.518 250 G N 0.565 109.419 108.800 0.089 0.000 2.225 250 G HA2 -0.262 3.696 3.960 -0.004 0.000 0.254 250 G HA3 -0.262 3.696 3.960 -0.004 0.000 0.254 250 G C 0.037 174.972 174.900 0.058 0.000 0.988 250 G CA 0.274 45.411 45.100 0.060 0.000 0.625 250 G HN 0.623 nan 8.290 nan 0.000 0.527 251 Q N 0.616 120.464 119.800 0.080 0.000 2.471 251 Q HA 0.512 4.850 4.340 -0.004 0.000 0.223 251 Q C 0.801 176.825 176.000 0.041 0.000 1.045 251 Q CA 0.524 56.362 55.803 0.059 0.000 0.956 251 Q CB 0.962 29.740 28.738 0.067 0.000 1.249 251 Q HN 0.572 nan 8.270 nan 0.000 0.549 252 S N -0.336 115.375 115.700 0.019 0.000 2.687 252 S HA 0.284 4.752 4.470 -0.004 0.000 0.283 252 S C 0.929 175.527 174.600 -0.003 0.000 1.170 252 S CA -0.665 57.536 58.200 0.002 0.000 1.008 252 S CB 0.581 63.776 63.200 -0.010 0.000 1.026 252 S HN 0.611 nan 8.310 nan 0.000 0.541 253 I N 1.470 122.026 120.570 -0.023 0.000 2.394 253 I HA -0.101 4.067 4.170 -0.004 0.000 0.251 253 I C 2.212 178.323 176.117 -0.011 0.000 1.136 253 I CA 1.064 62.354 61.300 -0.016 0.000 1.425 253 I CB -0.271 37.672 38.000 -0.095 0.000 1.079 253 I HN 0.756 nan 8.210 nan 0.000 0.425 254 E N 0.768 120.952 120.200 -0.027 0.000 2.318 254 E HA -0.162 4.186 4.350 -0.004 0.000 0.193 254 E C 1.697 178.296 176.600 -0.001 0.000 0.998 254 E CA 0.467 56.859 56.400 -0.015 0.000 0.859 254 E CB -0.320 29.364 29.700 -0.027 0.000 0.812 254 E HN 0.523 nan 8.360 nan 0.000 0.492 255 E N 1.218 121.417 120.200 -0.001 0.000 2.058 255 E HA -0.138 4.210 4.350 -0.004 0.000 0.194 255 E C 2.168 178.779 176.600 0.018 0.000 0.997 255 E CA 1.173 57.575 56.400 0.005 0.000 0.801 255 E CB 0.001 29.704 29.700 0.005 0.000 0.746 255 E HN 0.207 nan 8.360 nan 0.000 0.450 256 L N 0.166 121.406 121.223 0.029 0.000 2.095 256 L HA -0.099 4.239 4.340 -0.004 0.000 0.204 256 L C 2.398 179.361 176.870 0.154 0.000 1.080 256 L CA 0.865 55.759 54.840 0.091 0.000 0.759 256 L CB -0.285 41.768 42.059 -0.009 0.000 0.914 256 L HN 0.133 nan 8.230 nan 0.000 0.439 257 E N 0.020 120.262 120.200 0.070 0.000 2.086 257 E HA -0.283 4.065 4.350 -0.004 0.000 0.200 257 E C 2.320 178.954 176.600 0.057 0.000 1.012 257 E CA 1.417 57.850 56.400 0.055 0.000 0.812 257 E CB -0.011 29.708 29.700 0.032 0.000 0.743 257 E HN 0.323 nan 8.360 nan 0.000 0.453 258 R N 0.375 120.895 120.500 0.035 0.000 2.082 258 R HA -0.211 4.127 4.340 -0.004 0.000 0.228 258 R C 2.601 178.900 176.300 -0.002 0.000 1.140 258 R CA 1.909 58.016 56.100 0.012 0.000 0.920 258 R CB -0.402 29.898 30.300 -0.000 0.000 0.828 258 R HN 0.199 nan 8.270 nan 0.000 0.430 259 Q N -0.263 119.524 119.800 -0.023 0.000 2.156 259 Q HA -0.234 4.103 4.340 -0.004 0.000 0.211 259 Q C 0.880 176.738 176.000 -0.235 0.000 0.995 259 Q CA 1.887 57.611 55.803 -0.131 0.000 0.877 259 Q CB -0.097 28.543 28.738 -0.163 0.000 0.920 259 Q HN 0.478 nan 8.270 nan 0.000 0.416 260 Y N 0.543 120.848 120.300 0.010 0.000 2.470 260 Y HA 0.151 4.699 4.550 -0.004 0.000 0.284 260 Y C -0.046 175.851 175.900 -0.006 0.000 1.188 260 Y CA -0.149 57.966 58.100 0.026 0.000 1.269 260 Y CB 0.253 38.734 38.460 0.034 0.000 1.094 260 Y HN 0.242 nan 8.280 nan 0.000 0.518 261 E N 0.182 120.422 120.200 0.066 0.000 2.384 261 E HA 0.330 4.678 4.350 -0.004 0.000 0.266 261 E C 1.328 177.940 176.600 0.020 0.000 1.012 261 E CA 0.981 57.402 56.400 0.035 0.000 0.901 261 E CB 0.493 30.201 29.700 0.013 0.000 0.967 261 E HN 0.405 nan 8.360 nan 0.000 0.435 262 G N 3.154 111.960 108.800 0.011 0.000 2.179 262 G HA2 -0.229 3.728 3.960 -0.004 0.000 0.260 262 G HA3 -0.229 3.728 3.960 -0.004 0.000 0.260 262 G C -0.085 174.820 174.900 0.010 0.000 0.977 262 G CA 0.389 45.489 45.100 0.001 0.000 0.641 262 G HN 0.480 nan 8.290 nan 0.000 0.533 263 K N 0.854 121.279 120.400 0.043 0.000 2.098 263 K HA 0.671 4.989 4.320 -0.004 0.000 0.258 263 K C 0.866 177.479 176.600 0.022 0.000 0.973 263 K CA 0.128 56.467 56.287 0.086 0.000 0.898 263 K CB 1.278 33.925 32.500 0.244 0.000 1.057 263 K HN 0.343 nan 8.250 nan 0.000 0.447 264 G N 0.272 109.085 108.800 0.021 0.000 2.522 264 G HA2 0.234 4.192 3.960 -0.004 0.000 0.304 264 G HA3 0.234 4.192 3.960 -0.004 0.000 0.304 264 G C 0.082 175.024 174.900 0.069 0.000 1.210 264 G CA -0.261 44.782 45.100 -0.096 0.000 0.960 264 G HN 0.444 nan 8.290 nan 0.000 0.497 265 Y N 0.539 120.888 120.300 0.082 0.000 2.373 265 Y HA 0.012 4.560 4.550 -0.004 0.000 0.293 265 Y C 2.797 178.799 175.900 0.170 0.000 1.129 265 Y CA 0.561 58.737 58.100 0.128 0.000 1.226 265 Y CB -0.879 37.629 38.460 0.079 0.000 1.000 265 Y HN 0.514 nan 8.280 nan 0.000 0.549 266 G N 0.099 109.053 108.800 0.256 0.000 2.421 266 G HA2 -0.210 3.748 3.960 -0.004 0.000 0.216 266 G HA3 -0.210 3.748 3.960 -0.004 0.000 0.216 266 G C 1.678 176.683 174.900 0.176 0.000 1.171 266 G CA 1.792 46.997 45.100 0.175 0.000 0.775 266 G HN 0.318 nan 8.290 nan 0.000 0.543 267 V N -0.232 119.813 119.914 0.218 0.000 2.548 267 V HA 0.011 4.128 4.120 -0.004 0.000 0.249 267 V C 2.349 178.646 176.094 0.340 0.000 1.055 267 V CA 1.390 63.839 62.300 0.247 0.000 1.065 267 V CB -0.851 31.130 31.823 0.263 0.000 0.681 267 V HN 0.270 nan 8.190 nan 0.000 0.462 268 F N 1.607 121.677 119.950 0.199 0.000 2.102 268 F HA -0.094 4.431 4.527 -0.004 0.000 0.298 268 F C 2.341 178.164 175.800 0.038 0.000 1.105 268 F CA 1.821 59.818 58.000 -0.005 0.000 1.239 268 F CB -0.282 38.624 39.000 -0.156 0.000 0.991 268 F HN -0.031 nan 8.300 nan 0.000 0.474 269 K N 0.055 120.461 120.400 0.010 0.000 2.097 269 K HA -0.093 4.225 4.320 -0.004 0.000 0.206 269 K C 2.307 178.832 176.600 -0.124 0.000 1.049 269 K CA 1.097 57.316 56.287 -0.114 0.000 0.933 269 K CB -0.498 32.016 32.500 0.023 0.000 0.717 269 K HN 0.349 nan 8.250 nan 0.000 0.442 270 A N 1.825 124.631 122.820 -0.024 0.000 1.877 270 A HA -0.211 4.107 4.320 -0.004 0.000 0.216 270 A C 1.640 179.191 177.584 -0.056 0.000 1.186 270 A CA 1.893 53.919 52.037 -0.019 0.000 0.620 270 A CB -0.433 18.591 19.000 0.039 0.000 0.822 270 A HN 0.171 nan 8.150 nan 0.000 0.443 271 D N -0.534 119.852 120.400 -0.023 0.000 2.144 271 D HA -0.124 4.514 4.640 -0.004 0.000 0.199 271 D C 1.825 177.943 176.300 -0.304 0.000 0.984 271 D CA 1.383 55.370 54.000 -0.022 0.000 0.834 271 D CB -0.295 40.672 40.800 0.279 0.000 0.955 271 D HN 0.392 nan 8.370 nan 0.000 0.465 272 L N 0.461 121.364 121.223 -0.533 0.000 2.156 272 L HA 0.101 4.439 4.340 -0.004 0.000 0.208 272 L C 1.959 178.572 176.870 -0.428 0.000 1.095 272 L CA 1.321 55.695 54.840 -0.776 0.000 0.770 272 L CB -0.451 41.090 42.059 -0.865 0.000 0.914 272 L HN -0.073 nan 8.230 nan 0.000 0.439 273 A N -1.237 121.418 122.820 -0.276 0.000 2.066 273 A HA -0.134 4.183 4.320 -0.004 0.000 0.218 273 A C 2.164 179.657 177.584 -0.152 0.000 1.157 273 A CA 1.175 53.104 52.037 -0.180 0.000 0.670 273 A CB -0.404 18.521 19.000 -0.125 0.000 0.804 273 A HN 0.509 nan 8.150 nan 0.000 0.453 274 Q N -0.566 119.138 119.800 -0.160 0.000 2.137 274 Q HA -0.057 4.281 4.340 -0.004 0.000 0.198 274 Q C 2.222 178.146 176.000 -0.126 0.000 0.960 274 Q CA 1.655 57.390 55.803 -0.114 0.000 0.847 274 Q CB -0.598 28.091 28.738 -0.081 0.000 0.915 274 Q HN 0.588 nan 8.270 nan 0.000 0.448 275 V N -1.318 118.475 119.914 -0.201 0.000 2.809 275 V HA -0.064 4.054 4.120 -0.004 0.000 0.256 275 V C 1.678 177.686 176.094 -0.142 0.000 1.080 275 V CA 1.323 63.515 62.300 -0.179 0.000 1.102 275 V CB -0.139 31.527 31.823 -0.260 0.000 0.705 275 V HN 0.129 nan 8.190 nan 0.000 0.475 276 V N 0.021 119.838 119.914 -0.161 0.000 2.535 276 V HA -0.030 4.088 4.120 -0.004 0.000 0.246 276 V C 2.414 178.452 176.094 -0.093 0.000 1.045 276 V CA 2.095 64.325 62.300 -0.117 0.000 1.058 276 V CB -0.361 31.387 31.823 -0.124 0.000 0.689 276 V HN 0.472 nan 8.190 nan 0.000 0.461 277 I N -0.084 120.431 120.570 -0.091 0.000 2.252 277 I HA -0.174 3.994 4.170 -0.004 0.000 0.245 277 I C 2.565 178.648 176.117 -0.057 0.000 1.102 277 I CA 1.269 62.528 61.300 -0.069 0.000 1.385 277 I CB -0.103 37.860 38.000 -0.061 0.000 1.064 277 I HN 0.239 nan 8.210 nan 0.000 0.414 278 E N 0.160 120.326 120.200 -0.056 0.000 2.110 278 E HA -0.163 4.185 4.350 -0.004 0.000 0.193 278 E C 2.200 178.777 176.600 -0.038 0.000 0.988 278 E CA 1.455 57.831 56.400 -0.040 0.000 0.804 278 E CB -0.349 29.330 29.700 -0.034 0.000 0.745 278 E HN 0.366 nan 8.360 nan 0.000 0.458 279 T N 0.357 114.882 114.554 -0.047 0.000 2.737 279 T HA -0.022 4.326 4.350 -0.004 0.000 0.265 279 T C 1.795 176.442 174.700 -0.089 0.000 1.038 279 T CA 0.811 62.883 62.100 -0.047 0.000 1.144 279 T CB -0.114 68.735 68.868 -0.032 0.000 0.866 279 T HN 0.104 nan 8.240 nan 0.000 0.434 280 L N 0.380 121.541 121.223 -0.103 0.000 2.341 280 L HA 0.119 4.457 4.340 -0.004 0.000 0.214 280 L C 2.859 179.679 176.870 -0.083 0.000 1.115 280 L CA 0.544 55.306 54.840 -0.130 0.000 0.820 280 L CB -0.459 41.525 42.059 -0.125 0.000 0.944 280 L HN 0.151 nan 8.230 nan 0.000 0.452 281 R N 0.913 121.383 120.500 -0.050 0.000 2.083 281 R HA -0.161 4.177 4.340 -0.004 0.000 0.237 281 R C -0.432 175.867 176.300 -0.002 0.000 1.137 281 R CA 1.812 57.901 56.100 -0.018 0.000 0.951 281 R CB -1.159 29.133 30.300 -0.014 0.000 0.851 281 R HN 0.250 nan 8.270 nan 0.000 0.434 282 P HA -0.130 nan 4.420 nan 0.000 0.216 282 P C 1.564 178.867 177.300 0.006 0.000 1.153 282 P CA 1.304 64.402 63.100 -0.002 0.000 0.848 282 P CB -0.188 31.506 31.700 -0.009 0.000 0.787 283 I N 0.000 120.551 120.570 -0.032 0.000 2.163 283 I HA -0.277 3.891 4.170 -0.004 0.000 0.243 283 I C 2.631 178.759 176.117 0.018 0.000 1.085 283 I CA 1.650 62.923 61.300 -0.045 0.000 1.347 283 I CB -0.809 37.089 38.000 -0.170 0.000 1.044 283 I HN 0.000 nan 8.210 nan 0.000 0.408 284 Q N 0.216 120.023 119.800 0.010 0.000 2.224 284 Q HA -0.217 4.121 4.340 -0.004 0.000 0.203 284 Q C 1.975 178.110 176.000 0.225 0.000 0.970 284 Q CA 1.144 56.992 55.803 0.076 0.000 0.865 284 Q CB -0.153 28.633 28.738 0.080 0.000 0.922 284 Q HN 0.549 nan 8.270 nan 0.000 0.445 285 E N 1.041 121.339 120.200 0.163 0.000 2.047 285 E HA -0.142 4.206 4.350 -0.004 0.000 0.191 285 E C 2.014 178.719 176.600 0.175 0.000 0.987 285 E CA 0.898 57.399 56.400 0.168 0.000 0.799 285 E CB 0.162 29.907 29.700 0.075 0.000 0.752 285 E HN 0.236 nan 8.360 nan 0.000 0.449 286 R N -0.630 119.957 120.500 0.145 0.000 2.115 286 R HA -0.141 4.197 4.340 -0.004 0.000 0.230 286 R C 2.281 178.773 176.300 0.319 0.000 1.111 286 R CA 1.191 57.391 56.100 0.166 0.000 0.976 286 R CB -0.377 30.038 30.300 0.191 0.000 0.870 286 R HN 0.294 nan 8.270 nan 0.000 0.445 287 Y N 1.177 121.568 120.300 0.151 0.000 2.145 287 Y HA -0.268 4.280 4.550 -0.004 0.000 0.286 287 Y C 1.881 177.815 175.900 0.057 0.000 1.145 287 Y CA 1.829 59.980 58.100 0.085 0.000 1.148 287 Y CB -0.376 38.003 38.460 -0.134 0.000 0.981 287 Y HN 0.104 nan 8.280 nan 0.000 0.507 288 H N -2.408 116.714 119.070 0.086 0.000 2.457 288 H HA -0.107 4.447 4.556 -0.004 0.000 0.294 288 H C 1.846 177.149 175.328 -0.042 0.000 1.064 288 H CA 1.642 57.664 56.048 -0.043 0.000 1.330 288 H CB -0.162 29.652 29.762 0.087 0.000 1.395 288 H HN 0.474 nan 8.280 nan 0.000 0.541 289 H N -1.042 118.044 119.070 0.026 0.000 2.395 289 H HA -0.034 4.520 4.556 -0.004 0.000 0.299 289 H C 0.411 175.648 175.328 -0.151 0.000 1.070 289 H CA 0.552 56.544 56.048 -0.093 0.000 1.356 289 H CB 0.173 29.831 29.762 -0.174 0.000 1.401 289 H HN 0.262 nan 8.280 nan 0.000 0.524 293 S N 0.189 115.822 115.700 -0.112 0.000 2.646 293 S HA 0.223 4.691 4.470 -0.004 0.000 0.276 293 S C 0.717 175.319 174.600 0.003 0.000 1.222 293 S CA -0.296 57.842 58.200 -0.103 0.000 1.014 293 S CB 1.298 64.384 63.200 -0.189 0.000 0.991 293 S HN 0.186 nan 8.310 nan 0.000 0.533 294 E N 0.536 120.736 120.200 0.000 0.000 2.474 294 E HA 0.048 4.395 4.350 -0.004 0.000 0.194 294 E C 1.041 177.692 176.600 0.085 0.000 1.041 294 E CA 0.014 56.435 56.400 0.035 0.000 0.874 294 E CB 0.167 29.875 29.700 0.013 0.000 0.914 294 E HN 0.632 nan 8.360 nan 0.000 0.498 295 E N 0.625 120.895 120.200 0.116 0.000 2.427 295 E HA -0.115 4.232 4.350 -0.004 0.000 0.196 295 E C 1.856 178.696 176.600 0.399 0.000 1.028 295 E CA 0.121 56.650 56.400 0.215 0.000 0.864 295 E CB 0.234 30.028 29.700 0.158 0.000 0.813 295 E HN 0.188 nan 8.360 nan 0.000 0.514 296 L N 1.635 123.092 121.223 0.390 0.000 1.988 296 L HA -0.157 4.181 4.340 -0.004 0.000 0.207 296 L C 1.628 178.561 176.870 0.105 0.000 1.071 296 L CA 1.934 56.941 54.840 0.279 0.000 0.744 296 L CB -0.493 41.702 42.059 0.227 0.000 0.893 296 L HN -0.074 nan 8.230 nan 0.000 0.433 297 D N -0.625 119.827 120.400 0.087 0.000 2.221 297 D HA -0.162 4.476 4.640 -0.004 0.000 0.204 297 D C 2.255 178.589 176.300 0.057 0.000 0.982 297 D CA 0.955 54.985 54.000 0.051 0.000 0.857 297 D CB 0.039 40.863 40.800 0.041 0.000 0.934 297 D HN 0.429 nan 8.370 nan 0.000 0.475 298 R N -0.011 120.538 120.500 0.083 0.000 2.127 298 R HA 0.033 4.371 4.340 -0.004 0.000 0.217 298 R C 2.288 178.636 176.300 0.079 0.000 1.074 298 R CA 0.206 56.353 56.100 0.079 0.000 0.991 298 R CB 0.069 30.421 30.300 0.087 0.000 0.895 298 R HN 0.038 nan 8.270 nan 0.000 0.450 299 V N 1.274 121.242 119.914 0.090 0.000 2.548 299 V HA -0.133 3.984 4.120 -0.004 0.000 0.249 299 V C 2.061 178.170 176.094 0.025 0.000 1.055 299 V CA 1.352 63.687 62.300 0.057 0.000 1.065 299 V CB -0.167 31.661 31.823 0.008 0.000 0.681 299 V HN 0.283 nan 8.190 nan 0.000 0.462 300 L N -0.682 120.553 121.223 0.020 0.000 2.270 300 L HA -0.042 4.296 4.340 -0.004 0.000 0.210 300 L C 2.105 179.011 176.870 0.060 0.000 1.104 300 L CA 0.884 55.742 54.840 0.029 0.000 0.804 300 L CB -0.378 41.685 42.059 0.006 0.000 0.937 300 L HN 0.318 nan 8.230 nan 0.000 0.450 301 D N -0.071 120.361 120.400 0.052 0.000 2.137 301 D HA -0.140 4.498 4.640 -0.004 0.000 0.202 301 D C 2.100 178.432 176.300 0.053 0.000 0.970 301 D CA 0.889 54.921 54.000 0.053 0.000 0.837 301 D CB 0.144 40.971 40.800 0.045 0.000 0.981 301 D HN 0.231 nan 8.370 nan 0.000 0.475 302 E N 0.283 120.513 120.200 0.050 0.000 2.106 302 E HA -0.086 4.262 4.350 -0.004 0.000 0.192 302 E C 2.074 178.697 176.600 0.038 0.000 0.984 302 E CA 0.875 57.300 56.400 0.042 0.000 0.806 302 E CB -0.115 29.612 29.700 0.044 0.000 0.750 302 E HN 0.261 nan 8.360 nan 0.000 0.458 303 G N 1.028 109.862 108.800 0.056 0.000 2.408 303 G HA2 -0.181 3.777 3.960 -0.004 0.000 0.217 303 G HA3 -0.181 3.777 3.960 -0.004 0.000 0.217 303 G C 1.652 176.581 174.900 0.048 0.000 1.150 303 G CA 0.838 45.982 45.100 0.072 0.000 0.776 303 G HN 0.333 nan 8.290 nan 0.000 0.542 304 A N 0.230 123.105 122.820 0.093 0.000 2.016 304 A HA 0.171 4.489 4.320 -0.004 0.000 0.217 304 A C 2.068 179.663 177.584 0.018 0.000 1.162 304 A CA 1.577 53.657 52.037 0.071 0.000 0.662 304 A CB -0.187 18.898 19.000 0.142 0.000 0.812 304 A HN 0.424 nan 8.150 nan 0.000 0.450 305 E N 0.060 120.275 120.200 0.024 0.000 2.046 305 E HA -0.136 4.212 4.350 -0.004 0.000 0.190 305 E C 1.894 178.501 176.600 0.011 0.000 0.982 305 E CA 1.043 57.456 56.400 0.021 0.000 0.800 305 E CB -0.034 29.682 29.700 0.026 0.000 0.756 305 E HN 0.540 nan 8.360 nan 0.000 0.449 306 K N 0.286 120.687 120.400 0.001 0.000 2.057 306 K HA -0.119 4.199 4.320 -0.004 0.000 0.207 306 K C 2.190 178.806 176.600 0.026 0.000 1.049 306 K CA 1.063 57.354 56.287 0.007 0.000 0.931 306 K CB -0.144 32.346 32.500 -0.017 0.000 0.714 306 K HN 0.038 nan 8.250 nan 0.000 0.440 307 A N 1.952 124.735 122.820 -0.063 0.000 1.877 307 A HA -0.216 4.102 4.320 -0.004 0.000 0.216 307 A C 1.903 179.520 177.584 0.056 0.000 1.186 307 A CA 1.876 53.867 52.037 -0.077 0.000 0.620 307 A CB -0.848 17.715 19.000 -0.727 0.000 0.822 307 A HN 0.352 nan 8.150 nan 0.000 0.443 308 N N -1.099 117.608 118.700 0.012 0.000 2.104 308 N HA -0.185 4.553 4.740 -0.004 0.000 0.190 308 N C 2.129 177.650 175.510 0.019 0.000 1.024 308 N CA 1.131 54.198 53.050 0.029 0.000 0.853 308 N CB -0.113 38.394 38.487 0.032 0.000 1.008 308 N HN 0.296 nan 8.380 nan 0.000 0.424 309 R N 0.820 121.337 120.500 0.029 0.000 2.103 309 R HA -0.129 4.209 4.340 -0.004 0.000 0.234 309 R C 1.972 178.285 176.300 0.021 0.000 1.132 309 R CA 1.399 57.514 56.100 0.025 0.000 0.925 309 R CB -0.902 29.419 30.300 0.035 0.000 0.842 309 R HN 0.128 nan 8.270 nan 0.000 0.430 310 V N 0.955 120.907 119.914 0.065 0.000 2.261 310 V HA -0.235 3.883 4.120 -0.004 0.000 0.246 310 V C 2.595 178.632 176.094 -0.095 0.000 1.047 310 V CA 2.020 64.352 62.300 0.053 0.000 1.015 310 V CB -1.024 30.932 31.823 0.222 0.000 0.642 310 V HN 0.479 nan 8.190 nan 0.000 0.446 311 A N -0.788 121.945 122.820 -0.146 0.000 1.933 311 A HA -0.211 4.107 4.320 -0.004 0.000 0.218 311 A C 2.473 179.925 177.584 -0.220 0.000 1.175 311 A CA 2.235 54.055 52.037 -0.362 0.000 0.628 311 A CB -0.684 18.095 19.000 -0.369 0.000 0.814 311 A HN 0.474 nan 8.150 nan 0.000 0.444 312 S N -0.744 114.889 115.700 -0.112 0.000 2.428 312 S HA -0.017 4.451 4.470 -0.004 0.000 0.230 312 S C 1.144 175.695 174.600 -0.081 0.000 1.014 312 S CA 0.839 58.992 58.200 -0.079 0.000 0.957 312 S CB -0.190 62.988 63.200 -0.037 0.000 0.784 312 S HN 0.688 nan 8.310 nan 0.000 0.499 316 R N 1.230 121.677 120.500 -0.087 0.000 2.115 316 R HA -0.020 4.317 4.340 -0.004 0.000 0.230 316 R C 1.058 177.311 176.300 -0.078 0.000 1.111 316 R CA 1.130 57.188 56.100 -0.069 0.000 0.976 316 R CB 0.121 30.387 30.300 -0.057 0.000 0.870 316 R HN 0.449 nan 8.270 nan 0.000 0.445 320 Q N 2.089 121.841 119.800 -0.080 0.000 2.119 320 Q HA 0.107 4.445 4.340 -0.004 0.000 0.201 320 Q C 0.870 176.812 176.000 -0.097 0.000 0.972 320 Q CA 1.393 57.154 55.803 -0.071 0.000 0.847 320 Q CB 0.065 28.768 28.738 -0.058 0.000 0.903 320 Q HN 0.192 nan 8.270 nan 0.000 0.433 324 L N 1.195 122.407 121.223 -0.017 0.000 2.292 324 L HA 0.628 4.966 4.340 -0.004 0.000 0.284 324 L C 1.465 178.335 176.870 0.001 0.000 1.065 324 L CA 0.510 55.352 54.840 0.004 0.000 0.806 324 L CB 1.226 43.294 42.059 0.015 0.000 1.175 324 L HN 0.541 nan 8.230 nan 0.000 0.431 325 G N 3.901 112.706 108.800 0.008 0.000 2.556 325 G HA2 -0.261 3.697 3.960 -0.004 0.000 0.283 325 G HA3 -0.261 3.697 3.960 -0.004 0.000 0.283 325 G C -0.117 174.782 174.900 -0.001 0.000 1.177 325 G CA 0.113 45.215 45.100 0.003 0.000 0.978 325 G HN 0.681 nan 8.290 nan 0.000 0.554 326 R N 0.000 120.497 120.500 -0.005 0.000 2.786 326 R HA 0.000 4.338 4.340 -0.004 0.000 0.208 326 R CA 0.000 56.096 56.100 -0.007 0.000 0.921 326 R CB 0.000 30.297 30.300 -0.004 0.000 0.687 326 R HN 0.000 nan 8.270 nan 0.000 0.535