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 2fhh_1_U DATA FIRST_RESID 8 DATA SEQUENCE SPEQAMRERS ELARKGIARA KSVVALAYAG GVLFVAENPS RSLQKISELY DATA SEQUENCE DRVGFAAAGK FNEFDNLRRG GIQFADTRGY AYDRRDVTGR QLANVYAQTL DATA SEQUENCE GTIFTEQAKP YEVELCVAEV AHYGETKRPE LYRITYDGSI ADEPHFVVMG DATA SEQUENCE GTTEPIANAL KESYAENASL TDALRIAVAA LRAGSXXXXX XXXXXLGVAS DATA SEQUENCE LEVAVLDANR PRRAFRRITG SALQALLVDQ 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.603 174.600 0.005 0.000 1.055 8 S CA 0.000 58.202 58.200 0.004 0.000 1.107 8 S CB 0.000 63.203 63.200 0.005 0.000 0.593 9 P HA -0.239 nan 4.420 nan 0.000 0.220 9 P C 1.507 178.818 177.300 0.018 0.000 1.155 9 P CA 1.811 64.915 63.100 0.007 0.000 0.880 9 P CB 0.181 31.887 31.700 0.010 0.000 0.790 10 E N -0.818 119.396 120.200 0.023 0.000 2.047 10 E HA -0.222 4.129 4.350 0.001 0.000 0.191 10 E C 2.221 178.843 176.600 0.038 0.000 0.987 10 E CA 0.896 57.317 56.400 0.034 0.000 0.799 10 E CB -0.285 29.433 29.700 0.030 0.000 0.752 10 E HN 0.221 nan 8.360 nan 0.000 0.449 11 Q N -0.398 119.418 119.800 0.026 0.000 2.167 11 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 11 Q C 2.033 178.045 176.000 0.020 0.000 0.970 11 Q CA 0.948 56.766 55.803 0.025 0.000 0.855 11 Q CB -0.012 28.736 28.738 0.017 0.000 0.911 11 Q HN 0.326 nan 8.270 nan 0.000 0.438 12 A N 0.724 123.549 122.820 0.009 0.000 1.883 12 A HA -0.199 4.122 4.320 0.001 0.000 0.217 12 A C 1.954 179.529 177.584 -0.016 0.000 1.186 12 A CA 1.405 53.435 52.037 -0.012 0.000 0.624 12 A CB -0.404 18.581 19.000 -0.025 0.000 0.822 12 A HN 0.312 nan 8.150 nan 0.000 0.444 13 M N -0.909 118.702 119.600 0.017 0.000 2.358 13 M HA -0.056 4.425 4.480 0.001 0.000 0.264 13 M C 2.093 178.490 176.300 0.161 0.000 1.064 13 M CA 1.218 56.560 55.300 0.071 0.000 1.093 13 M CB -1.207 31.488 32.600 0.158 0.000 1.401 13 M HN 0.519 nan 8.290 nan 0.000 0.440 14 R N 0.603 121.169 120.500 0.111 0.000 2.119 14 R HA -0.075 4.266 4.340 0.001 0.000 0.222 14 R C 1.787 178.143 176.300 0.093 0.000 1.088 14 R CA 0.895 57.067 56.100 0.121 0.000 0.984 14 R CB 0.151 30.502 30.300 0.083 0.000 0.884 14 R HN 0.449 nan 8.270 nan 0.000 0.447 15 E N 0.027 120.254 120.200 0.045 0.000 2.077 15 E HA -0.171 4.180 4.350 0.001 0.000 0.193 15 E C 2.073 178.674 176.600 0.002 0.000 0.989 15 E CA 0.829 57.239 56.400 0.015 0.000 0.800 15 E CB 0.059 29.753 29.700 -0.009 0.000 0.746 15 E HN 0.256 nan 8.360 nan 0.000 0.452 16 R N 0.698 121.183 120.500 -0.025 0.000 2.073 16 R HA -0.052 4.289 4.340 0.001 0.000 0.234 16 R C 2.493 178.859 176.300 0.110 0.000 1.134 16 R CA 1.016 57.060 56.100 -0.093 0.000 0.952 16 R CB -0.941 29.073 30.300 -0.477 0.000 0.850 16 R HN 0.059 nan 8.270 nan 0.000 0.433 17 S N 1.495 117.409 115.700 0.357 0.000 2.359 17 S HA -0.180 4.291 4.470 0.001 0.000 0.223 17 S C 1.801 176.434 174.600 0.055 0.000 1.039 17 S CA 1.255 59.678 58.200 0.370 0.000 1.042 17 S CB -0.211 63.231 63.200 0.403 0.000 0.915 17 S HN 0.295 nan 8.310 nan 0.000 0.439 18 E N 1.216 121.458 120.200 0.069 0.000 2.033 18 E HA -0.168 4.183 4.350 0.001 0.000 0.199 18 E C 2.124 178.701 176.600 -0.038 0.000 1.011 18 E CA 1.093 57.506 56.400 0.022 0.000 0.815 18 E CB -0.683 29.035 29.700 0.030 0.000 0.755 18 E HN 0.459 nan 8.360 nan 0.000 0.451 19 L N 0.343 121.537 121.223 -0.048 0.000 1.997 19 L HA -0.295 4.046 4.340 0.001 0.000 0.216 19 L C 2.378 179.179 176.870 -0.114 0.000 1.074 19 L CA 2.228 57.029 54.840 -0.065 0.000 0.763 19 L CB -0.387 41.637 42.059 -0.058 0.000 0.890 19 L HN 0.133 nan 8.230 nan 0.000 0.434 20 A N -0.362 122.323 122.820 -0.225 0.000 1.858 20 A HA -0.254 4.067 4.320 0.001 0.000 0.216 20 A C 2.426 179.811 177.584 -0.332 0.000 1.190 20 A CA 1.730 53.540 52.037 -0.378 0.000 0.617 20 A CB -0.770 17.741 19.000 -0.815 0.000 0.827 20 A HN 0.472 nan 8.150 nan 0.000 0.443 21 R N 0.106 120.400 120.500 -0.344 0.000 2.105 21 R HA -0.136 4.204 4.340 0.001 0.000 0.239 21 R C 2.054 178.361 176.300 0.012 0.000 1.135 21 R CA 1.880 57.964 56.100 -0.026 0.000 0.967 21 R CB -0.360 30.003 30.300 0.106 0.000 0.861 21 R HN 0.605 nan 8.270 nan 0.000 0.442 22 K N -1.148 119.242 120.400 -0.017 0.000 2.002 22 K HA -0.090 4.230 4.320 0.001 0.000 0.209 22 K C 2.084 178.688 176.600 0.007 0.000 1.048 22 K CA 1.411 57.699 56.287 0.002 0.000 0.930 22 K CB -0.446 32.051 32.500 -0.006 0.000 0.714 22 K HN 0.302 nan 8.250 nan 0.000 0.438 23 G N 2.116 110.911 108.800 -0.009 0.000 2.469 23 G HA2 -0.240 3.720 3.960 0.001 0.000 0.219 23 G HA3 -0.240 3.720 3.960 0.001 0.000 0.219 23 G C 1.449 176.371 174.900 0.037 0.000 1.150 23 G CA 0.941 46.045 45.100 0.007 0.000 0.763 23 G HN 0.133 nan 8.290 nan 0.000 0.561 24 I N 1.611 122.211 120.570 0.050 0.000 2.315 24 I HA -0.085 4.086 4.170 0.001 0.000 0.248 24 I C 3.187 179.346 176.117 0.069 0.000 1.117 24 I CA 1.250 62.600 61.300 0.083 0.000 1.404 24 I CB -1.598 36.476 38.000 0.123 0.000 1.071 24 I HN 0.247 nan 8.210 nan 0.000 0.419 25 A N 2.407 125.261 122.820 0.057 0.000 1.858 25 A HA -0.226 4.095 4.320 0.001 0.000 0.216 25 A C 2.508 180.117 177.584 0.041 0.000 1.190 25 A CA 2.018 54.084 52.037 0.048 0.000 0.617 25 A CB -0.786 18.238 19.000 0.041 0.000 0.827 25 A HN 0.543 nan 8.150 nan 0.000 0.443 26 R N -0.094 120.428 120.500 0.037 0.000 2.316 26 R HA 0.241 4.582 4.340 0.001 0.000 0.202 26 R C 0.849 177.174 176.300 0.042 0.000 1.029 26 R CA 0.763 56.882 56.100 0.033 0.000 1.018 26 R CB -0.495 29.820 30.300 0.025 0.000 0.888 26 R HN 0.402 nan 8.270 nan 0.000 0.471 27 A N 1.778 124.632 122.820 0.056 0.000 2.313 27 A HA 0.286 4.607 4.320 0.001 0.000 0.261 27 A C -0.256 177.367 177.584 0.065 0.000 1.090 27 A CA -0.609 51.473 52.037 0.073 0.000 0.807 27 A CB 0.512 19.575 19.000 0.104 0.000 1.055 27 A HN 0.284 nan 8.150 nan 0.000 0.492 28 K N 0.219 120.662 120.400 0.073 0.000 2.136 28 K HA 0.337 4.658 4.320 0.001 0.000 0.237 28 K C -0.179 176.451 176.600 0.050 0.000 1.048 28 K CA -0.042 56.279 56.287 0.057 0.000 0.880 28 K CB 0.225 32.760 32.500 0.059 0.000 1.105 28 K HN 0.573 nan 8.250 nan 0.000 0.507 29 S N 0.295 116.018 115.700 0.039 0.000 2.525 29 S HA 0.445 4.916 4.470 0.001 0.000 0.290 29 S C -0.620 173.997 174.600 0.027 0.000 1.152 29 S CA -0.894 57.325 58.200 0.031 0.000 1.072 29 S CB 1.513 64.728 63.200 0.026 0.000 1.027 29 S HN 0.290 nan 8.310 nan 0.000 0.500 30 V N 2.672 122.599 119.914 0.022 0.000 2.789 30 V HA 0.637 4.758 4.120 0.001 0.000 0.311 30 V C -0.822 175.299 176.094 0.045 0.000 1.073 30 V CA -0.645 61.670 62.300 0.026 0.000 0.921 30 V CB 2.019 33.835 31.823 -0.011 0.000 1.009 30 V HN 0.655 nan 8.190 nan 0.000 0.426 31 V N 2.593 122.550 119.914 0.073 0.000 2.709 31 V HA 0.918 5.038 4.120 0.001 0.000 0.308 31 V C -0.097 176.071 176.094 0.123 0.000 1.062 31 V CA -0.403 61.945 62.300 0.079 0.000 0.901 31 V CB 1.999 33.843 31.823 0.036 0.000 1.003 31 V HN 1.100 nan 8.190 nan 0.000 0.425 32 A N 5.005 127.892 122.820 0.113 0.000 2.386 32 A HA 1.053 5.374 4.320 0.001 0.000 0.311 32 A C -1.247 176.355 177.584 0.030 0.000 1.068 32 A CA -0.533 51.526 52.037 0.036 0.000 0.743 32 A CB 1.711 20.744 19.000 0.055 0.000 1.258 32 A HN 1.372 nan 8.150 nan 0.000 0.429 33 L N -1.086 120.134 121.223 -0.006 0.000 2.518 33 L HA 0.948 5.289 4.340 0.001 0.000 0.257 33 L C -0.227 176.738 176.870 0.158 0.000 0.980 33 L CA -0.759 54.146 54.840 0.109 0.000 0.837 33 L CB 1.386 43.559 42.059 0.190 0.000 1.410 33 L HN 1.033 nan 8.230 nan 0.000 0.410 34 A N 1.328 124.292 122.820 0.240 0.000 2.331 34 A HA 0.751 5.072 4.320 0.001 0.000 0.283 34 A C -0.861 176.969 177.584 0.410 0.000 1.142 34 A CA -0.013 52.183 52.037 0.266 0.000 0.812 34 A CB -0.044 19.075 19.000 0.199 0.000 1.074 34 A HN 1.213 nan 8.150 nan 0.000 0.497 35 Y N -1.353 119.000 120.300 0.089 0.000 2.677 35 Y HA 0.632 5.183 4.550 0.001 0.000 0.334 35 Y C 1.023 176.932 175.900 0.014 0.000 1.154 35 Y CA -0.534 57.590 58.100 0.039 0.000 1.070 35 Y CB 0.814 39.281 38.460 0.011 0.000 1.294 35 Y HN 0.733 nan 8.280 nan 0.000 0.475 36 A N 1.196 123.927 122.820 -0.149 0.000 1.896 36 A HA -0.192 4.129 4.320 0.001 0.000 0.220 36 A C 1.985 179.300 177.584 -0.448 0.000 1.206 36 A CA 2.889 54.796 52.037 -0.216 0.000 0.647 36 A CB -1.832 17.142 19.000 -0.042 0.000 0.828 36 A HN 1.329 nan 8.150 nan 0.000 0.455 37 G N -2.809 105.476 108.800 -0.858 0.000 2.650 37 G HA2 0.383 4.344 3.960 0.001 0.000 0.214 37 G HA3 0.383 4.344 3.960 0.001 0.000 0.214 37 G C 0.934 175.457 174.900 -0.630 0.000 1.136 37 G CA 1.116 45.847 45.100 -0.616 0.000 0.789 37 G HN 1.589 nan 8.290 nan 0.000 0.536 38 G N -1.490 106.743 108.800 -0.946 0.000 1.884 38 G HA2 0.158 4.119 3.960 0.001 0.000 0.053 38 G HA3 0.158 4.119 3.960 0.001 0.000 0.053 38 G C -1.194 173.571 174.900 -0.225 0.000 0.780 38 G CA 0.077 44.943 45.100 -0.391 0.000 1.118 38 G HN 0.673 nan 8.290 nan 0.000 0.344 39 V N 1.173 121.112 119.914 0.041 0.000 2.709 39 V HA 0.732 4.853 4.120 0.001 0.000 0.308 39 V C -0.805 175.346 176.094 0.094 0.000 1.062 39 V CA -0.541 61.800 62.300 0.069 0.000 0.901 39 V CB 1.694 33.422 31.823 -0.158 0.000 1.003 39 V HN 0.960 nan 8.190 nan 0.000 0.425 40 L N 4.477 125.679 121.223 -0.036 0.000 2.296 40 L HA 0.729 5.070 4.340 0.001 0.000 0.286 40 L C -1.393 175.303 176.870 -0.290 0.000 1.023 40 L CA 0.240 54.972 54.840 -0.179 0.000 0.812 40 L CB 1.060 42.958 42.059 -0.268 0.000 1.223 40 L HN 0.462 nan 8.230 nan 0.000 0.421 41 F N 5.060 125.037 119.950 0.045 0.000 2.402 41 F HA 0.636 5.164 4.527 0.001 0.000 0.355 41 F C -0.294 175.516 175.800 0.017 0.000 1.123 41 F CA -0.642 57.389 58.000 0.051 0.000 1.021 41 F CB 1.886 40.947 39.000 0.102 0.000 1.160 41 F HN 0.135 nan 8.300 nan 0.000 0.451 42 V N 3.063 123.097 119.914 0.200 0.000 2.623 42 V HA 0.886 5.007 4.120 0.001 0.000 0.304 42 V C -0.723 175.427 176.094 0.093 0.000 1.054 42 V CA -0.780 61.582 62.300 0.104 0.000 0.882 42 V CB 1.649 33.495 31.823 0.038 0.000 1.002 42 V HN 0.873 nan 8.190 nan 0.000 0.424 43 A N 3.766 126.630 122.820 0.073 0.000 2.520 43 A HA 0.766 5.087 4.320 0.001 0.000 0.298 43 A C -0.525 177.086 177.584 0.045 0.000 1.051 43 A CA -0.752 51.318 52.037 0.054 0.000 0.690 43 A CB 1.406 20.435 19.000 0.048 0.000 1.281 43 A HN 0.960 nan 8.150 nan 0.000 0.402 44 E N 1.304 121.526 120.200 0.037 0.000 2.257 44 E HA 0.390 4.741 4.350 0.001 0.000 0.278 44 E C -0.600 176.024 176.600 0.041 0.000 1.049 44 E CA -0.318 56.101 56.400 0.033 0.000 0.876 44 E CB 0.605 30.320 29.700 0.025 0.000 1.035 44 E HN 0.434 nan 8.360 nan 0.000 0.419 45 N N 4.728 123.450 118.700 0.038 0.000 2.594 45 N HA 0.177 4.918 4.740 0.001 0.000 0.280 45 N C -2.206 173.318 175.510 0.024 0.000 1.156 45 N CA -2.032 51.041 53.050 0.040 0.000 0.831 45 N CB 1.667 40.187 38.487 0.055 0.000 1.379 45 N HN 0.223 nan 8.380 nan 0.000 0.536 46 P HA -0.073 nan 4.420 nan 0.000 0.217 46 P C 0.455 177.754 177.300 -0.003 0.000 1.150 46 P CA 0.577 63.680 63.100 0.005 0.000 0.832 46 P CB 0.144 31.845 31.700 0.002 0.000 0.787 47 S N 0.326 116.018 115.700 -0.013 0.000 2.563 47 S HA 0.002 4.472 4.470 0.001 0.000 0.284 47 S C 1.539 176.130 174.600 -0.016 0.000 1.331 47 S CA -0.310 57.871 58.200 -0.031 0.000 1.047 47 S CB 0.543 63.700 63.200 -0.073 0.000 0.859 47 S HN 0.173 nan 8.310 nan 0.000 0.514 48 R N 2.022 122.511 120.500 -0.018 0.000 2.173 48 R HA 0.121 4.462 4.340 0.001 0.000 0.208 48 R C 1.693 177.995 176.300 0.002 0.000 1.035 48 R CA 1.126 57.224 56.100 -0.002 0.000 1.004 48 R CB -0.359 29.940 30.300 -0.002 0.000 0.917 48 R HN 0.619 nan 8.270 nan 0.000 0.462 49 S N 0.701 116.389 115.700 -0.019 0.000 2.665 49 S HA 0.248 4.719 4.470 0.001 0.000 0.240 49 S C 0.763 175.347 174.600 -0.026 0.000 1.081 49 S CA -0.581 57.613 58.200 -0.010 0.000 0.887 49 S CB 0.025 63.215 63.200 -0.018 0.000 0.805 49 S HN 0.092 nan 8.310 nan 0.000 0.486 50 L N 3.024 124.172 121.223 -0.125 0.000 2.462 50 L HA 0.322 4.663 4.340 0.001 0.000 0.283 50 L C -0.151 176.696 176.870 -0.039 0.000 1.166 50 L CA -0.074 54.590 54.840 -0.293 0.000 0.964 50 L CB -0.317 41.337 42.059 -0.675 0.000 1.294 50 L HN 0.276 nan 8.230 nan 0.000 0.449 51 Q N 2.132 122.041 119.800 0.181 0.000 2.259 51 Q HA 0.218 4.559 4.340 0.001 0.000 0.246 51 Q C 0.346 176.595 176.000 0.415 0.000 0.920 51 Q CA -0.287 55.666 55.803 0.250 0.000 0.895 51 Q CB 1.829 30.697 28.738 0.216 0.000 1.220 51 Q HN 0.390 nan 8.270 nan 0.000 0.439 52 K N 1.172 121.729 120.400 0.261 0.000 2.358 52 K HA 0.284 4.604 4.320 0.001 0.000 0.200 52 K C -0.268 176.341 176.600 0.015 0.000 1.030 52 K CA 0.239 56.595 56.287 0.116 0.000 1.097 52 K CB 0.692 33.194 32.500 0.004 0.000 0.862 52 K HN 0.446 nan 8.250 nan 0.000 0.534 53 I N 0.079 120.705 120.570 0.093 0.000 2.498 53 I HA 0.208 4.379 4.170 0.001 0.000 0.290 53 I C -0.678 175.526 176.117 0.145 0.000 1.032 53 I CA -0.620 60.696 61.300 0.027 0.000 1.073 53 I CB 2.240 40.230 38.000 -0.017 0.000 1.251 53 I HN -0.175 nan 8.210 nan 0.000 0.426 54 S N 3.841 119.585 115.700 0.073 0.000 2.607 54 S HA 0.358 4.828 4.470 0.001 0.000 0.273 54 S C -1.175 173.106 174.600 -0.532 0.000 1.148 54 S CA -0.671 57.459 58.200 -0.117 0.000 0.833 54 S CB 1.746 64.894 63.200 -0.087 0.000 1.130 54 S HN 0.665 nan 8.310 nan 0.000 0.470 55 E N 1.673 121.241 120.200 -1.053 0.000 2.366 55 E HA 0.357 4.708 4.350 0.001 0.000 0.266 55 E C 0.010 176.449 176.600 -0.268 0.000 1.051 55 E CA -0.210 55.639 56.400 -0.918 0.000 0.884 55 E CB 0.603 29.750 29.700 -0.921 0.000 1.006 55 E HN 0.618 nan 8.360 nan 0.000 0.417 56 L N 2.870 124.063 121.223 -0.049 0.000 2.670 56 L HA 0.292 4.633 4.340 0.001 0.000 0.177 56 L C 0.004 177.003 176.870 0.216 0.000 1.181 56 L CA -0.158 54.743 54.840 0.102 0.000 0.856 56 L CB 0.215 42.401 42.059 0.212 0.000 1.205 56 L HN 0.543 nan 8.230 nan 0.000 0.506 57 Y N -0.291 120.043 120.300 0.057 0.000 2.669 57 Y HA 0.196 4.747 4.550 0.001 0.000 0.335 57 Y C 0.496 176.457 175.900 0.103 0.000 1.116 57 Y CA -1.312 56.828 58.100 0.068 0.000 1.081 57 Y CB 0.966 39.473 38.460 0.078 0.000 1.297 57 Y HN 0.044 nan 8.280 nan 0.000 0.484 58 D N 0.436 120.690 120.400 -0.244 0.000 2.968 58 D HA -0.260 4.381 4.640 0.001 0.000 0.215 58 D C 1.013 177.386 176.300 0.122 0.000 1.086 58 D CA 2.227 56.172 54.000 -0.092 0.000 0.891 58 D CB 0.139 40.853 40.800 -0.143 0.000 1.019 58 D HN 0.416 nan 8.370 nan 0.000 0.494 59 R N -0.669 119.954 120.500 0.204 0.000 2.543 59 R HA 0.322 4.663 4.340 0.001 0.000 0.323 59 R C -0.133 176.309 176.300 0.237 0.000 1.002 59 R CA -0.159 56.072 56.100 0.220 0.000 1.106 59 R CB 0.620 31.037 30.300 0.196 0.000 1.280 59 R HN 0.136 nan 8.270 nan 0.000 0.549 60 V N -0.030 120.045 119.914 0.268 0.000 2.680 60 V HA 0.870 4.991 4.120 0.001 0.000 0.309 60 V C -0.607 175.669 176.094 0.303 0.000 1.052 60 V CA -0.678 61.795 62.300 0.289 0.000 0.908 60 V CB 1.998 33.988 31.823 0.277 0.000 1.001 60 V HN 0.343 nan 8.190 nan 0.000 0.431 61 G N 3.978 113.001 108.800 0.371 0.000 2.574 61 G HA2 0.674 4.635 3.960 0.001 0.000 0.299 61 G HA3 0.674 4.635 3.960 0.001 0.000 0.299 61 G C -1.961 173.109 174.900 0.282 0.000 1.298 61 G CA -0.623 44.695 45.100 0.364 0.000 0.952 61 G HN 0.705 nan 8.290 nan 0.000 0.477 62 F N 1.182 121.056 119.950 -0.126 0.000 2.495 62 F HA 0.783 5.310 4.527 0.001 0.000 0.327 62 F C -0.045 175.478 175.800 -0.461 0.000 1.103 62 F CA -0.622 57.269 58.000 -0.181 0.000 0.949 62 F CB 2.145 41.082 39.000 -0.105 0.000 1.142 62 F HN 0.750 nan 8.300 nan 0.000 0.457 63 A N 4.064 126.359 122.820 -0.875 0.000 2.517 63 A HA 0.925 5.246 4.320 0.001 0.000 0.297 63 A C -1.834 175.253 177.584 -0.828 0.000 1.050 63 A CA -0.123 51.499 52.037 -0.692 0.000 0.694 63 A CB 1.171 19.874 19.000 -0.494 0.000 1.277 63 A HN 1.571 nan 8.150 nan 0.000 0.400 64 A N 0.488 122.889 122.820 -0.698 0.000 2.574 64 A HA 0.965 5.285 4.320 0.001 0.000 0.297 64 A C -0.395 176.826 177.584 -0.605 0.000 1.062 64 A CA 0.063 51.691 52.037 -0.681 0.000 0.686 64 A CB 1.273 19.816 19.000 -0.763 0.000 1.285 64 A HN 2.542 nan 8.150 nan 0.000 0.403 65 A N 0.203 122.847 122.820 -0.292 0.000 2.356 65 A HA 1.028 5.348 4.320 0.001 0.000 0.323 65 A C 0.518 178.182 177.584 0.134 0.000 1.119 65 A CA 0.216 52.204 52.037 -0.083 0.000 0.790 65 A CB 1.202 20.195 19.000 -0.011 0.000 1.273 65 A HN 2.892 nan 8.150 nan 0.000 0.452 66 G N 0.289 109.267 108.800 0.297 0.000 2.280 66 G HA2 0.077 4.037 3.960 0.001 0.000 0.277 66 G HA3 0.077 4.037 3.960 0.001 0.000 0.277 66 G C -0.551 174.553 174.900 0.340 0.000 1.288 66 G CA -0.386 44.895 45.100 0.302 0.000 1.075 66 G HN 0.822 nan 8.290 nan 0.000 0.480 67 K N 0.597 121.088 120.400 0.152 0.000 2.382 67 K HA 0.328 4.648 4.320 0.001 0.000 0.286 67 K C 1.331 177.768 176.600 -0.272 0.000 1.062 67 K CA -0.100 56.179 56.287 -0.013 0.000 1.000 67 K CB 0.022 32.470 32.500 -0.087 0.000 0.954 67 K HN 0.459 nan 8.250 nan 0.000 0.470 68 F N 5.736 125.388 119.950 -0.496 0.000 2.025 68 F HA -0.378 4.149 4.527 0.001 0.000 0.297 68 F C 2.060 177.300 175.800 -0.932 0.000 1.132 68 F CA 2.465 59.806 58.000 -1.098 0.000 1.191 68 F CB -0.294 38.420 39.000 -0.477 0.000 0.963 68 F HN 0.765 nan 8.300 nan 0.000 0.481 69 N N 0.512 118.910 118.700 -0.504 0.000 2.258 69 N HA -0.248 4.493 4.740 0.001 0.000 0.187 69 N C 1.365 176.578 175.510 -0.494 0.000 1.012 69 N CA 2.021 54.788 53.050 -0.473 0.000 0.870 69 N CB -0.837 37.548 38.487 -0.171 0.000 0.977 69 N HN 0.617 nan 8.380 nan 0.000 0.434 70 E N 0.227 120.107 120.200 -0.533 0.000 2.033 70 E HA -0.083 4.268 4.350 0.001 0.000 0.189 70 E C 1.938 178.454 176.600 -0.139 0.000 0.979 70 E CA 1.152 57.246 56.400 -0.510 0.000 0.802 70 E CB -0.393 28.788 29.700 -0.865 0.000 0.763 70 E HN 0.563 nan 8.360 nan 0.000 0.449 71 F N 1.811 121.714 119.950 -0.078 0.000 2.234 71 F HA -0.019 4.508 4.527 0.001 0.000 0.299 71 F C 1.701 177.456 175.800 -0.075 0.000 1.087 71 F CA 1.121 59.152 58.000 0.051 0.000 1.340 71 F CB -0.791 38.285 39.000 0.128 0.000 1.031 71 F HN -0.114 nan 8.300 nan 0.000 0.500 72 D N 0.515 120.683 120.400 -0.386 0.000 2.178 72 D HA -0.205 4.435 4.640 0.001 0.000 0.201 72 D C 1.980 178.141 176.300 -0.231 0.000 0.980 72 D CA 1.242 54.990 54.000 -0.419 0.000 0.842 72 D CB -0.382 39.763 40.800 -1.092 0.000 0.948 72 D HN 0.193 nan 8.370 nan 0.000 0.472 73 N N -0.103 118.498 118.700 -0.165 0.000 2.039 73 N HA -0.099 4.642 4.740 0.001 0.000 0.193 73 N C 1.987 177.534 175.510 0.062 0.000 1.044 73 N CA 0.862 53.899 53.050 -0.022 0.000 0.847 73 N CB -0.462 38.070 38.487 0.076 0.000 1.030 73 N HN 0.249 nan 8.380 nan 0.000 0.422 74 L N 0.756 122.084 121.223 0.176 0.000 2.043 74 L HA -0.197 4.143 4.340 0.001 0.000 0.212 74 L C 2.682 179.687 176.870 0.225 0.000 1.075 74 L CA 1.245 56.263 54.840 0.296 0.000 0.752 74 L CB -0.430 41.842 42.059 0.354 0.000 0.891 74 L HN 0.276 nan 8.230 nan 0.000 0.432 75 R N 0.428 120.829 120.500 -0.165 0.000 2.097 75 R HA -0.231 4.110 4.340 0.001 0.000 0.236 75 R C 2.479 178.629 176.300 -0.249 0.000 1.135 75 R CA 1.986 57.673 56.100 -0.689 0.000 0.934 75 R CB -0.176 29.592 30.300 -0.887 0.000 0.846 75 R HN 0.286 nan 8.270 nan 0.000 0.431 76 R N -0.704 119.711 120.500 -0.142 0.000 2.083 76 R HA -0.104 4.237 4.340 0.001 0.000 0.237 76 R C 2.453 178.743 176.300 -0.017 0.000 1.137 76 R CA 1.416 57.474 56.100 -0.070 0.000 0.951 76 R CB -0.687 29.582 30.300 -0.052 0.000 0.851 76 R HN 0.462 nan 8.270 nan 0.000 0.434 77 G N 0.320 109.131 108.800 0.019 0.000 2.476 77 G HA2 -0.275 3.686 3.960 0.001 0.000 0.218 77 G HA3 -0.275 3.686 3.960 0.001 0.000 0.218 77 G C 1.514 176.420 174.900 0.011 0.000 1.164 77 G CA 1.019 46.134 45.100 0.025 0.000 0.768 77 G HN 0.474 nan 8.290 nan 0.000 0.560 78 G N 1.239 110.051 108.800 0.020 0.000 2.480 78 G HA2 -0.228 3.732 3.960 0.001 0.000 0.216 78 G HA3 -0.228 3.732 3.960 0.001 0.000 0.216 78 G C 1.792 176.735 174.900 0.071 0.000 1.200 78 G CA 1.018 46.115 45.100 -0.005 0.000 0.782 78 G HN 0.445 nan 8.290 nan 0.000 0.554 79 I N 0.171 120.763 120.570 0.037 0.000 2.145 79 I HA -0.267 3.904 4.170 0.001 0.000 0.244 79 I C 3.051 179.183 176.117 0.025 0.000 1.075 79 I CA 1.302 62.620 61.300 0.030 0.000 1.332 79 I CB -0.282 37.713 38.000 -0.009 0.000 1.033 79 I HN 0.131 nan 8.210 nan 0.000 0.410 80 Q N 0.229 120.044 119.800 0.024 0.000 2.002 80 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 80 Q C 2.228 178.245 176.000 0.029 0.000 0.988 80 Q CA 2.104 57.920 55.803 0.022 0.000 0.843 80 Q CB -0.681 28.073 28.738 0.028 0.000 0.908 80 Q HN 0.512 nan 8.270 nan 0.000 0.420 81 F N 0.910 120.800 119.950 -0.100 0.000 2.046 81 F HA -0.252 4.277 4.527 0.002 0.000 0.297 81 F C 2.139 177.851 175.800 -0.148 0.000 1.123 81 F CA 1.790 59.717 58.000 -0.121 0.000 1.199 81 F CB -0.701 38.198 39.000 -0.167 0.000 0.972 81 F HN 0.077 nan 8.300 nan 0.000 0.474 82 A N 0.434 123.095 122.820 -0.265 0.000 1.849 82 A HA -0.284 4.037 4.320 0.001 0.000 0.217 82 A C 2.166 179.373 177.584 -0.627 0.000 1.202 82 A CA 2.225 53.934 52.037 -0.546 0.000 0.629 82 A CB -1.444 17.382 19.000 -0.290 0.000 0.834 82 A HN 0.544 nan 8.150 nan 0.000 0.447 83 D N -0.794 119.455 120.400 -0.253 0.000 2.158 83 D HA -0.134 4.507 4.640 0.001 0.000 0.197 83 D C 2.148 178.398 176.300 -0.084 0.000 0.995 83 D CA 2.101 56.071 54.000 -0.050 0.000 0.846 83 D CB -0.388 40.436 40.800 0.039 0.000 0.941 83 D HN 0.582 nan 8.370 nan 0.000 0.456 84 T N 0.437 114.901 114.554 -0.150 0.000 2.770 84 T HA -0.091 4.260 4.350 0.001 0.000 0.263 84 T C 2.017 176.638 174.700 -0.133 0.000 1.039 84 T CA 0.393 62.435 62.100 -0.096 0.000 1.142 84 T CB 0.026 68.834 68.868 -0.099 0.000 0.868 84 T HN 0.025 nan 8.240 nan 0.000 0.435 85 R N 1.134 121.436 120.500 -0.330 0.000 2.083 85 R HA -0.072 4.269 4.340 0.001 0.000 0.237 85 R C 2.842 179.085 176.300 -0.095 0.000 1.137 85 R CA 1.810 57.738 56.100 -0.287 0.000 0.951 85 R CB -1.192 28.698 30.300 -0.684 0.000 0.851 85 R HN 0.534 nan 8.270 nan 0.000 0.434 86 G N -0.534 108.153 108.800 -0.188 0.000 2.440 86 G HA2 -0.325 3.636 3.960 0.001 0.000 0.218 86 G HA3 -0.325 3.636 3.960 0.001 0.000 0.218 86 G C 1.380 176.357 174.900 0.128 0.000 1.154 86 G CA 0.870 45.993 45.100 0.038 0.000 0.767 86 G HN 0.423 nan 8.290 nan 0.000 0.552 87 Y N 1.935 122.217 120.300 -0.031 0.000 2.263 87 Y HA 0.182 4.733 4.550 0.001 0.000 0.292 87 Y C 2.876 178.711 175.900 -0.109 0.000 1.130 87 Y CA 0.767 58.842 58.100 -0.042 0.000 1.179 87 Y CB -0.372 38.058 38.460 -0.050 0.000 0.998 87 Y HN 0.251 nan 8.280 nan 0.000 0.532 88 A N -0.813 121.889 122.820 -0.196 0.000 1.902 88 A HA -0.127 4.194 4.320 0.001 0.000 0.217 88 A C 1.286 178.488 177.584 -0.637 0.000 1.181 88 A CA 2.049 53.784 52.037 -0.503 0.000 0.623 88 A CB -0.798 17.810 19.000 -0.654 0.000 0.818 88 A HN 0.558 nan 8.150 nan 0.000 0.443 89 Y N -2.014 118.218 120.300 -0.113 0.000 2.954 89 Y HA 0.493 5.043 4.550 0.001 0.000 0.144 89 Y C 0.465 176.325 175.900 -0.067 0.000 0.882 89 Y CA -0.133 57.915 58.100 -0.086 0.000 1.796 89 Y CB -0.000 38.421 38.460 -0.064 0.000 1.228 89 Y HN 0.275 nan 8.280 nan 0.000 0.369 90 D N -1.677 118.832 120.400 0.182 0.000 2.596 90 D HA 0.329 4.970 4.640 0.001 0.000 0.234 90 D C 0.358 176.753 176.300 0.158 0.000 1.181 90 D CA -0.548 53.519 54.000 0.112 0.000 0.856 90 D CB 1.401 42.245 40.800 0.073 0.000 1.498 90 D HN 0.083 nan 8.370 nan 0.000 0.446 91 R N 0.980 121.588 120.500 0.179 0.000 2.119 91 R HA -0.189 4.151 4.340 0.001 0.000 0.246 91 R C 1.563 178.031 176.300 0.280 0.000 1.146 91 R CA 1.085 57.363 56.100 0.296 0.000 0.962 91 R CB -0.255 30.106 30.300 0.102 0.000 0.863 91 R HN 0.300 nan 8.270 nan 0.000 0.442 92 R N 0.932 121.508 120.500 0.126 0.000 2.316 92 R HA -0.043 4.298 4.340 0.001 0.000 0.202 92 R C 0.762 177.160 176.300 0.164 0.000 1.029 92 R CA 0.866 57.028 56.100 0.105 0.000 1.018 92 R CB 0.066 30.365 30.300 -0.002 0.000 0.888 92 R HN 0.232 nan 8.270 nan 0.000 0.471 93 D N -0.763 119.712 120.400 0.125 0.000 2.340 93 D HA 0.036 4.677 4.640 0.001 0.000 0.217 93 D C -0.471 175.842 176.300 0.023 0.000 1.081 93 D CA 0.204 54.232 54.000 0.047 0.000 0.842 93 D CB 0.646 41.430 40.800 -0.027 0.000 0.934 93 D HN -0.054 nan 8.370 nan 0.000 0.511 94 V N 1.408 121.373 119.914 0.085 0.000 2.465 94 V HA 0.151 4.272 4.120 0.001 0.000 0.279 94 V C 1.468 177.635 176.094 0.123 0.000 1.045 94 V CA 0.115 62.428 62.300 0.021 0.000 0.938 94 V CB 1.718 33.444 31.823 -0.161 0.000 0.986 94 V HN 0.163 nan 8.190 nan 0.000 0.467 95 T N -0.219 114.389 114.554 0.089 0.000 2.958 95 T HA 0.284 4.634 4.350 0.001 0.000 0.256 95 T C 1.497 176.260 174.700 0.106 0.000 0.983 95 T CA 1.018 63.176 62.100 0.096 0.000 0.924 95 T CB 0.610 69.512 68.868 0.057 0.000 1.136 95 T HN 1.403 nan 8.240 nan 0.000 0.506 96 G N 2.350 111.211 108.800 0.103 0.000 2.412 96 G HA2 -0.415 3.545 3.960 0.001 0.000 0.252 96 G HA3 -0.415 3.545 3.960 0.001 0.000 0.252 96 G C 1.270 176.113 174.900 -0.094 0.000 1.038 96 G CA 0.774 45.935 45.100 0.101 0.000 0.628 96 G HN 0.622 nan 8.290 nan 0.000 0.531 97 R N 0.861 121.270 120.500 -0.152 0.000 2.075 97 R HA -0.029 4.312 4.340 0.001 0.000 0.232 97 R C 2.572 178.697 176.300 -0.292 0.000 1.126 97 R CA 2.297 58.123 56.100 -0.457 0.000 0.963 97 R CB -0.558 29.660 30.300 -0.137 0.000 0.858 97 R HN 0.702 nan 8.270 nan 0.000 0.435 98 Q N 0.127 119.868 119.800 -0.098 0.000 2.030 98 Q HA -0.171 4.170 4.340 0.001 0.000 0.204 98 Q C 2.271 178.214 176.000 -0.096 0.000 0.986 98 Q CA 1.714 57.504 55.803 -0.023 0.000 0.843 98 Q CB -0.177 28.646 28.738 0.142 0.000 0.904 98 Q HN 0.207 nan 8.270 nan 0.000 0.420 99 L N 0.396 121.597 121.223 -0.038 0.000 2.083 99 L HA -0.177 4.164 4.340 0.001 0.000 0.209 99 L C 2.385 179.168 176.870 -0.144 0.000 1.083 99 L CA 1.612 56.369 54.840 -0.139 0.000 0.752 99 L CB -0.786 41.307 42.059 0.057 0.000 0.899 99 L HN 0.173 nan 8.230 nan 0.000 0.433 100 A N -0.270 122.483 122.820 -0.112 0.000 1.902 100 A HA -0.225 4.096 4.320 0.001 0.000 0.217 100 A C 2.204 179.723 177.584 -0.109 0.000 1.181 100 A CA 1.886 53.867 52.037 -0.093 0.000 0.623 100 A CB -0.605 18.157 19.000 -0.397 0.000 0.818 100 A HN 0.480 nan 8.150 nan 0.000 0.443 101 N N 0.250 118.836 118.700 -0.191 0.000 2.025 101 N HA -0.142 4.599 4.740 0.001 0.000 0.194 101 N C 1.824 177.219 175.510 -0.190 0.000 1.044 101 N CA 1.789 54.740 53.050 -0.164 0.000 0.851 101 N CB -0.743 37.647 38.487 -0.161 0.000 1.036 101 N HN 0.239 nan 8.380 nan 0.000 0.422 102 V N 1.062 120.773 119.914 -0.338 0.000 2.324 102 V HA -0.256 3.865 4.120 0.001 0.000 0.250 102 V C 2.008 177.922 176.094 -0.302 0.000 1.060 102 V CA 1.551 63.566 62.300 -0.475 0.000 1.042 102 V CB -0.767 30.481 31.823 -0.958 0.000 0.650 102 V HN 0.239 nan 8.190 nan 0.000 0.450 103 Y N 0.467 120.664 120.300 -0.172 0.000 2.200 103 Y HA -0.109 4.441 4.550 0.001 0.000 0.290 103 Y C 2.505 178.354 175.900 -0.084 0.000 1.137 103 Y CA 0.922 58.969 58.100 -0.090 0.000 1.163 103 Y CB -1.145 37.298 38.460 -0.027 0.000 0.988 103 Y HN 0.194 nan 8.280 nan 0.000 0.518 104 A N -0.556 122.300 122.820 0.059 0.000 1.902 104 A HA -0.250 4.071 4.320 0.001 0.000 0.217 104 A C 2.141 179.711 177.584 -0.024 0.000 1.181 104 A CA 1.831 53.867 52.037 -0.001 0.000 0.623 104 A CB -0.624 18.357 19.000 -0.032 0.000 0.818 104 A HN 0.363 nan 8.150 nan 0.000 0.443 105 Q N -0.342 119.425 119.800 -0.054 0.000 2.020 105 Q HA -0.093 4.247 4.340 0.001 0.000 0.202 105 Q C 2.216 178.188 176.000 -0.047 0.000 0.982 105 Q CA 2.438 58.204 55.803 -0.062 0.000 0.838 105 Q CB -0.914 27.766 28.738 -0.098 0.000 0.899 105 Q HN 0.660 nan 8.270 nan 0.000 0.423 106 T N 0.797 115.319 114.554 -0.054 0.000 2.622 106 T HA -0.145 4.206 4.350 0.001 0.000 0.266 106 T C 1.808 176.479 174.700 -0.050 0.000 1.047 106 T CA 1.460 63.527 62.100 -0.055 0.000 1.159 106 T CB -0.496 68.349 68.868 -0.038 0.000 0.863 106 T HN 0.201 nan 8.240 nan 0.000 0.422 107 L N 0.804 122.018 121.223 -0.015 0.000 2.191 107 L HA -0.035 4.306 4.340 0.001 0.000 0.212 107 L C 2.941 179.844 176.870 0.055 0.000 1.103 107 L CA 1.117 55.958 54.840 0.002 0.000 0.769 107 L CB -0.968 41.118 42.059 0.045 0.000 0.908 107 L HN 0.405 nan 8.230 nan 0.000 0.438 108 G N -0.631 108.186 108.800 0.029 0.000 2.433 108 G HA2 -0.252 3.709 3.960 0.001 0.000 0.216 108 G HA3 -0.252 3.709 3.960 0.001 0.000 0.216 108 G C 1.545 176.501 174.900 0.094 0.000 1.186 108 G CA 1.267 46.399 45.100 0.053 0.000 0.779 108 G HN 0.266 nan 8.290 nan 0.000 0.543 109 T N 1.446 116.023 114.554 0.038 0.000 2.652 109 T HA -0.118 4.233 4.350 0.001 0.000 0.267 109 T C 2.374 177.098 174.700 0.039 0.000 1.039 109 T CA 1.209 63.326 62.100 0.027 0.000 1.153 109 T CB -0.243 68.619 68.868 -0.011 0.000 0.863 109 T HN 0.225 nan 8.240 nan 0.000 0.428 110 I N 0.270 120.848 120.570 0.013 0.000 2.118 110 I HA -0.212 3.958 4.170 0.001 0.000 0.241 110 I C 2.088 178.265 176.117 0.101 0.000 1.070 110 I CA 1.559 62.860 61.300 0.002 0.000 1.327 110 I CB -0.385 37.532 38.000 -0.139 0.000 1.034 110 I HN 0.160 nan 8.210 nan 0.000 0.405 111 F N 1.000 120.968 119.950 0.030 0.000 2.449 111 F HA -0.209 4.320 4.527 0.004 0.000 0.299 111 F C 2.053 177.883 175.800 0.051 0.000 1.092 111 F CA 1.565 59.609 58.000 0.074 0.000 1.446 111 F CB -0.145 38.924 39.000 0.115 0.000 1.084 111 F HN 0.004 nan 8.300 nan 0.000 0.567 112 T N -1.629 112.961 114.554 0.060 0.000 3.151 112 T HA 0.032 4.383 4.350 0.001 0.000 0.239 112 T C 1.476 176.156 174.700 -0.032 0.000 0.979 112 T CA 0.520 62.617 62.100 -0.006 0.000 1.194 112 T CB 0.011 68.916 68.868 0.061 0.000 0.982 112 T HN -0.024 nan 8.240 nan 0.000 0.428 113 E N 1.324 121.521 120.200 -0.005 0.000 2.028 113 E HA 0.071 4.422 4.350 0.001 0.000 0.190 113 E C 0.855 177.447 176.600 -0.014 0.000 0.984 113 E CA 0.696 57.090 56.400 -0.010 0.000 0.800 113 E CB -0.004 29.694 29.700 -0.003 0.000 0.758 113 E HN 0.310 nan 8.360 nan 0.000 0.448 114 Q N 0.041 119.839 119.800 -0.004 0.000 2.349 114 Q HA 0.026 4.367 4.340 0.001 0.000 0.287 114 Q C 0.987 176.982 176.000 -0.009 0.000 1.044 114 Q CA 0.474 56.285 55.803 0.013 0.000 0.918 114 Q CB 1.136 29.909 28.738 0.058 0.000 1.242 114 Q HN 0.270 nan 8.270 nan 0.000 0.405 115 A N 3.967 126.785 122.820 -0.002 0.000 1.859 115 A HA -0.145 4.176 4.320 0.001 0.000 0.217 115 A C 0.994 178.559 177.584 -0.033 0.000 1.198 115 A CA 1.542 53.566 52.037 -0.021 0.000 0.629 115 A CB 0.014 19.008 19.000 -0.011 0.000 0.830 115 A HN 0.552 nan 8.150 nan 0.000 0.446 116 K N 0.775 121.174 120.400 -0.003 0.000 2.274 116 K HA 0.366 4.687 4.320 0.001 0.000 0.262 116 K C -3.100 173.534 176.600 0.057 0.000 0.961 116 K CA -2.382 53.903 56.287 -0.003 0.000 0.833 116 K CB 1.587 34.085 32.500 -0.004 0.000 1.102 116 K HN 0.122 nan 8.250 nan 0.000 0.436 117 P HA 0.063 nan 4.420 nan 0.000 0.274 117 P C -0.637 176.828 177.300 0.276 0.000 1.237 117 P CA -0.290 62.917 63.100 0.178 0.000 0.793 117 P CB 0.309 32.118 31.700 0.182 0.000 0.977 118 Y N 0.583 120.958 120.300 0.126 0.000 2.526 118 Y HA 0.009 4.559 4.550 -0.000 0.000 0.330 118 Y C 1.322 177.287 175.900 0.108 0.000 1.156 118 Y CA 0.358 58.522 58.100 0.108 0.000 1.419 118 Y CB -0.055 38.483 38.460 0.130 0.000 1.250 118 Y HN 0.370 nan 8.280 nan 0.000 0.540 119 E N 3.505 123.762 120.200 0.095 0.000 2.028 119 E HA 0.358 4.709 4.350 0.001 0.000 0.275 119 E C -0.857 175.828 176.600 0.143 0.000 1.171 119 E CA -0.342 56.102 56.400 0.073 0.000 1.186 119 E CB 0.048 29.750 29.700 0.004 0.000 1.256 119 E HN 0.392 nan 8.360 nan 0.000 0.474 120 V N -1.833 118.222 119.914 0.234 0.000 3.159 120 V HA 0.614 4.735 4.120 0.001 0.000 0.308 120 V C -0.780 175.435 176.094 0.202 0.000 1.190 120 V CA -1.045 61.404 62.300 0.249 0.000 1.037 120 V CB 2.490 34.507 31.823 0.322 0.000 1.060 120 V HN 0.285 nan 8.190 nan 0.000 0.437 121 E N 0.833 121.094 120.200 0.101 0.000 2.291 121 E HA 0.654 5.005 4.350 0.001 0.000 0.276 121 E C -2.182 174.352 176.600 -0.109 0.000 0.896 121 E CA -0.644 55.767 56.400 0.019 0.000 0.774 121 E CB 2.292 32.013 29.700 0.034 0.000 1.227 121 E HN 0.714 nan 8.360 nan 0.000 0.413 122 L N 2.275 123.398 121.223 -0.166 0.000 2.322 122 L HA 0.605 4.945 4.340 0.001 0.000 0.269 122 L C -0.837 175.869 176.870 -0.274 0.000 1.012 122 L CA -0.651 53.979 54.840 -0.349 0.000 0.815 122 L CB 1.912 43.707 42.059 -0.440 0.000 1.295 122 L HN 0.633 nan 8.230 nan 0.000 0.438 123 C N 2.143 121.217 119.300 -0.376 0.000 2.432 123 C HA 0.773 5.234 4.460 0.001 0.000 0.334 123 C C -0.905 174.027 174.990 -0.095 0.000 1.155 123 C CA -0.528 58.406 59.018 -0.141 0.000 1.335 123 C CB 0.564 28.292 27.740 -0.021 0.000 1.964 123 C HN 0.497 nan 8.230 nan 0.000 0.444 124 V N 5.541 125.514 119.914 0.098 0.000 2.398 124 V HA 0.836 4.956 4.120 0.001 0.000 0.286 124 V C 0.474 176.777 176.094 0.348 0.000 1.026 124 V CA -0.098 62.344 62.300 0.238 0.000 0.868 124 V CB 1.393 33.379 31.823 0.272 0.000 0.982 124 V HN 1.105 nan 8.190 nan 0.000 0.443 125 A N 4.049 127.101 122.820 0.387 0.000 2.356 125 A HA 0.811 5.131 4.320 0.001 0.000 0.310 125 A C -0.645 177.121 177.584 0.304 0.000 1.075 125 A CA -0.589 51.647 52.037 0.332 0.000 0.746 125 A CB 1.459 20.648 19.000 0.315 0.000 1.221 125 A HN 0.842 nan 8.150 nan 0.000 0.443 126 E N 1.229 121.564 120.200 0.226 0.000 2.256 126 E HA 0.664 5.014 4.350 0.001 0.000 0.267 126 E C -1.945 174.715 176.600 0.100 0.000 0.892 126 E CA -0.639 55.868 56.400 0.179 0.000 0.775 126 E CB 2.226 32.030 29.700 0.174 0.000 1.207 126 E HN 0.575 nan 8.360 nan 0.000 0.420 127 V N 3.313 123.275 119.914 0.080 0.000 2.612 127 V HA 0.582 4.702 4.120 0.001 0.000 0.301 127 V C -0.470 175.622 176.094 -0.004 0.000 1.059 127 V CA -0.134 62.184 62.300 0.031 0.000 0.886 127 V CB 1.223 33.069 31.823 0.038 0.000 1.007 127 V HN 1.004 nan 8.190 nan 0.000 0.426 128 A N 5.018 127.809 122.820 -0.049 0.000 2.627 128 A HA -0.043 4.278 4.320 0.001 0.000 0.227 128 A C 0.302 177.865 177.584 -0.036 0.000 1.068 128 A CA 0.907 52.886 52.037 -0.097 0.000 0.825 128 A CB -0.490 18.477 19.000 -0.054 0.000 0.938 128 A HN 1.065 nan 8.150 nan 0.000 0.488 129 H N -0.100 119.015 119.070 0.074 0.000 2.801 129 H HA 0.119 4.676 4.556 0.001 0.000 0.377 129 H C 1.056 176.453 175.328 0.115 0.000 1.304 129 H CA 0.653 56.761 56.048 0.101 0.000 1.451 129 H CB 0.115 29.933 29.762 0.093 0.000 1.474 129 H HN 0.770 nan 8.280 nan 0.000 0.620 130 Y N 1.404 121.806 120.300 0.170 0.000 1.930 130 Y HA -0.325 4.226 4.550 0.001 0.000 0.241 130 Y C 2.400 178.339 175.900 0.064 0.000 1.104 130 Y CA 2.228 60.380 58.100 0.087 0.000 1.060 130 Y CB -1.013 37.482 38.460 0.060 0.000 0.932 130 Y HN 0.725 nan 8.280 nan 0.000 0.496 131 G N 0.092 108.740 108.800 -0.254 0.000 2.446 131 G HA2 -0.279 3.682 3.960 0.001 0.000 0.217 131 G HA3 -0.279 3.682 3.960 0.001 0.000 0.217 131 G C 0.599 175.402 174.900 -0.163 0.000 1.168 131 G CA 0.563 45.457 45.100 -0.344 0.000 0.771 131 G HN 0.601 nan 8.290 nan 0.000 0.551 132 E N 1.156 121.333 120.200 -0.037 0.000 2.565 132 E HA 0.086 4.436 4.350 0.001 0.000 0.268 132 E C -0.414 176.163 176.600 -0.038 0.000 1.000 132 E CA 0.737 57.132 56.400 -0.008 0.000 0.964 132 E CB 0.223 29.958 29.700 0.058 0.000 0.955 132 E HN 0.255 nan 8.360 nan 0.000 0.459 133 T N 1.878 116.411 114.554 -0.035 0.000 2.840 133 T HA 0.616 4.967 4.350 0.001 0.000 0.287 133 T C -0.750 173.931 174.700 -0.031 0.000 0.991 133 T CA -1.045 61.031 62.100 -0.040 0.000 0.964 133 T CB 1.640 70.480 68.868 -0.048 0.000 0.954 133 T HN 0.379 nan 8.240 nan 0.000 0.438 134 K N 1.083 121.463 120.400 -0.034 0.000 2.532 134 K HA 0.482 4.802 4.320 0.001 0.000 0.265 134 K C -0.828 175.753 176.600 -0.033 0.000 0.948 134 K CA -0.888 55.381 56.287 -0.031 0.000 0.842 134 K CB 1.828 34.308 32.500 -0.033 0.000 1.392 134 K HN 0.424 nan 8.250 nan 0.000 0.436 135 R N 3.673 124.156 120.500 -0.028 0.000 2.446 135 R HA 0.132 4.473 4.340 0.001 0.000 0.325 135 R C -2.056 174.224 176.300 -0.034 0.000 0.997 135 R CA -1.217 54.867 56.100 -0.027 0.000 1.010 135 R CB -0.219 30.064 30.300 -0.028 0.000 0.946 135 R HN 0.513 nan 8.270 nan 0.000 0.422 136 P HA -0.025 nan 4.420 nan 0.000 0.265 136 P C -0.593 176.676 177.300 -0.050 0.000 1.187 136 P CA 0.274 63.356 63.100 -0.029 0.000 0.766 136 P CB 0.626 32.309 31.700 -0.028 0.000 0.820 137 E N 1.966 122.139 120.200 -0.046 0.000 2.183 137 E HA 0.522 4.873 4.350 0.001 0.000 0.271 137 E C -1.052 175.459 176.600 -0.149 0.000 0.919 137 E CA -0.676 55.644 56.400 -0.134 0.000 0.781 137 E CB 0.808 30.453 29.700 -0.091 0.000 1.140 137 E HN 0.347 nan 8.360 nan 0.000 0.402 138 L N 4.532 125.566 121.223 -0.314 0.000 2.381 138 L HA 0.482 4.822 4.340 0.001 0.000 0.274 138 L C -1.265 175.368 176.870 -0.395 0.000 0.988 138 L CA -0.954 53.757 54.840 -0.215 0.000 0.824 138 L CB 1.094 43.070 42.059 -0.139 0.000 1.263 138 L HN 0.634 nan 8.230 nan 0.000 0.410 139 Y N 1.769 122.071 120.300 0.004 0.000 2.376 139 Y HA 0.539 5.089 4.550 0.001 0.000 0.340 139 Y C -0.012 175.871 175.900 -0.028 0.000 0.965 139 Y CA -0.643 57.450 58.100 -0.012 0.000 1.078 139 Y CB 2.263 40.732 38.460 0.016 0.000 1.193 139 Y HN 0.467 nan 8.280 nan 0.000 0.452 140 R N 3.332 123.888 120.500 0.095 0.000 2.437 140 R HA 0.686 5.026 4.340 0.001 0.000 0.310 140 R C -1.901 174.401 176.300 0.003 0.000 0.955 140 R CA -0.690 55.420 56.100 0.017 0.000 0.851 140 R CB 0.669 30.953 30.300 -0.027 0.000 1.161 140 R HN 0.688 nan 8.270 nan 0.000 0.446 141 I N 3.860 124.411 120.570 -0.030 0.000 2.362 141 I HA 0.248 4.418 4.170 0.001 0.000 0.289 141 I C 0.544 176.613 176.117 -0.079 0.000 0.994 141 I CA -0.357 60.916 61.300 -0.046 0.000 1.158 141 I CB 1.945 39.931 38.000 -0.022 0.000 1.315 141 I HN 0.644 nan 8.210 nan 0.000 0.451 142 T N 1.537 116.013 114.554 -0.130 0.000 2.824 142 T HA 0.250 4.601 4.350 0.001 0.000 0.277 142 T C 1.231 175.822 174.700 -0.181 0.000 0.975 142 T CA -0.292 61.687 62.100 -0.203 0.000 0.966 142 T CB 0.417 69.056 68.868 -0.383 0.000 1.054 142 T HN 0.609 nan 8.240 nan 0.000 0.533 143 Y N 0.357 120.634 120.300 -0.037 0.000 2.274 143 Y HA -0.035 4.515 4.550 0.001 0.000 0.290 143 Y C 1.809 177.652 175.900 -0.095 0.000 1.145 143 Y CA 1.169 59.275 58.100 0.009 0.000 1.203 143 Y CB -0.779 37.730 38.460 0.082 0.000 0.984 143 Y HN 0.625 nan 8.280 nan 0.000 0.533 144 D N -0.215 119.881 120.400 -0.506 0.000 2.340 144 D HA 0.119 4.760 4.640 0.001 0.000 0.220 144 D C 1.701 177.795 176.300 -0.343 0.000 1.039 144 D CA 0.662 54.232 54.000 -0.715 0.000 0.866 144 D CB 0.046 40.168 40.800 -1.131 0.000 0.913 144 D HN 0.599 nan 8.370 nan 0.000 0.523 145 G N -0.183 108.496 108.800 -0.202 0.000 2.175 145 G HA2 -0.256 3.705 3.960 0.001 0.000 0.244 145 G HA3 -0.256 3.705 3.960 0.001 0.000 0.244 145 G C 0.277 175.104 174.900 -0.122 0.000 0.982 145 G CA 0.158 45.194 45.100 -0.107 0.000 0.641 145 G HN 0.407 nan 8.290 nan 0.000 0.527 146 S N 0.256 115.844 115.700 -0.185 0.000 2.576 146 S HA 0.641 5.111 4.470 0.001 0.000 0.276 146 S C 0.080 174.617 174.600 -0.105 0.000 1.339 146 S CA 0.051 58.161 58.200 -0.150 0.000 1.039 146 S CB 1.485 64.569 63.200 -0.193 0.000 0.902 146 S HN 0.536 nan 8.310 nan 0.000 0.516 147 I N 1.949 122.480 120.570 -0.065 0.000 2.571 147 I HA 0.644 4.814 4.170 0.001 0.000 0.289 147 I C -0.865 175.253 176.117 0.002 0.000 1.115 147 I CA -0.445 60.844 61.300 -0.019 0.000 1.045 147 I CB 1.226 39.222 38.000 -0.006 0.000 1.238 147 I HN 0.733 nan 8.210 nan 0.000 0.424 148 A N 6.107 128.939 122.820 0.020 0.000 2.498 148 A HA 0.718 5.039 4.320 0.001 0.000 0.298 148 A C -1.457 176.129 177.584 0.004 0.000 1.075 148 A CA -0.606 51.430 52.037 -0.001 0.000 0.714 148 A CB 1.635 20.604 19.000 -0.051 0.000 1.299 148 A HN 0.651 nan 8.150 nan 0.000 0.407 149 D N 1.697 122.051 120.400 -0.077 0.000 2.446 149 D HA 0.398 5.039 4.640 0.001 0.000 0.251 149 D C -0.659 175.477 176.300 -0.274 0.000 1.137 149 D CA -0.273 53.578 54.000 -0.248 0.000 0.890 149 D CB 1.075 41.590 40.800 -0.475 0.000 1.071 149 D HN 0.299 nan 8.370 nan 0.000 0.528 150 E N 2.350 122.387 120.200 -0.272 0.000 2.392 150 E HA 0.155 4.506 4.350 0.001 0.000 0.264 150 E C -1.409 174.966 176.600 -0.376 0.000 1.024 150 E CA -1.294 54.909 56.400 -0.328 0.000 0.903 150 E CB 1.218 30.710 29.700 -0.346 0.000 0.963 150 E HN 0.309 nan 8.360 nan 0.000 0.432 151 P HA 0.056 nan 4.420 nan 0.000 0.239 151 P C 0.014 177.012 177.300 -0.503 0.000 1.188 151 P CA 1.094 63.892 63.100 -0.503 0.000 0.794 151 P CB 0.468 31.791 31.700 -0.628 0.000 0.937 152 H N -1.496 117.332 119.070 -0.404 0.000 2.258 152 H HA 0.305 4.862 4.556 0.001 0.000 0.250 152 H C 0.181 175.253 175.328 -0.426 0.000 0.908 152 H CA -0.116 55.627 56.048 -0.508 0.000 1.096 152 H CB 0.406 29.689 29.762 -0.798 0.000 1.422 152 H HN 0.042 nan 8.280 nan 0.000 0.469 153 F N -0.755 119.036 119.950 -0.265 0.000 2.654 153 F HA 0.666 5.194 4.527 0.001 0.000 0.308 153 F C -1.781 173.943 175.800 -0.126 0.000 1.108 153 F CA -1.422 56.459 58.000 -0.200 0.000 0.957 153 F CB 1.243 40.103 39.000 -0.233 0.000 1.309 153 F HN -0.299 nan 8.300 nan 0.000 0.446 154 V N 2.743 122.751 119.914 0.158 0.000 2.638 154 V HA 0.704 4.825 4.120 0.001 0.000 0.306 154 V C -0.842 175.331 176.094 0.133 0.000 1.052 154 V CA -0.760 61.597 62.300 0.096 0.000 0.885 154 V CB 1.968 33.802 31.823 0.018 0.000 0.999 154 V HN 0.820 nan 8.190 nan 0.000 0.424 155 V N 6.061 126.048 119.914 0.121 0.000 2.715 155 V HA 0.763 4.884 4.120 0.001 0.000 0.310 155 V C -0.181 175.942 176.094 0.047 0.000 1.054 155 V CA -0.525 61.826 62.300 0.085 0.000 0.928 155 V CB 1.736 33.615 31.823 0.094 0.000 1.007 155 V HN 0.959 nan 8.190 nan 0.000 0.437 156 M N 1.901 121.521 119.600 0.033 0.000 2.523 156 M HA 0.771 5.252 4.480 0.001 0.000 0.287 156 M C -0.417 175.897 176.300 0.024 0.000 1.160 156 M CA -0.181 55.132 55.300 0.022 0.000 0.902 156 M CB 2.075 34.674 32.600 -0.001 0.000 1.752 156 M HN 1.455 nan 8.290 nan 0.000 0.504 157 G N 0.732 109.555 108.800 0.037 0.000 3.039 157 G HA2 0.451 4.412 3.960 0.001 0.000 0.686 157 G HA3 0.451 4.412 3.960 0.001 0.000 0.686 157 G C 0.164 175.090 174.900 0.044 0.000 1.066 157 G CA 0.103 45.231 45.100 0.046 0.000 0.774 157 G HN 2.778 nan 8.290 nan 0.000 0.591 158 G N 0.699 109.528 108.800 0.048 0.000 2.569 158 G HA2 0.188 4.148 3.960 0.001 0.000 0.259 158 G HA3 0.188 4.148 3.960 0.001 0.000 0.259 158 G C 0.404 175.327 174.900 0.038 0.000 1.263 158 G CA 0.660 45.784 45.100 0.040 0.000 0.928 158 G HN 2.219 nan 8.290 nan 0.000 0.572 159 T N 1.162 115.734 114.554 0.031 0.000 2.727 159 T HA 0.460 4.811 4.350 0.001 0.000 0.295 159 T C 1.812 176.528 174.700 0.027 0.000 0.915 159 T CA 0.794 62.911 62.100 0.028 0.000 1.066 159 T CB 0.959 69.840 68.868 0.023 0.000 0.891 159 T HN 1.170 nan 8.240 nan 0.000 0.516 160 T N 1.146 115.719 114.554 0.032 0.000 2.937 160 T HA -0.044 4.307 4.350 0.001 0.000 0.260 160 T C 1.611 176.330 174.700 0.031 0.000 1.051 160 T CA 0.331 62.451 62.100 0.034 0.000 1.141 160 T CB -0.150 68.742 68.868 0.041 0.000 0.879 160 T HN 0.426 nan 8.240 nan 0.000 0.459 161 E N 2.756 122.974 120.200 0.030 0.000 2.055 161 E HA -0.119 4.232 4.350 0.001 0.000 0.209 161 E C -0.282 176.330 176.600 0.020 0.000 1.036 161 E CA 2.180 58.597 56.400 0.028 0.000 0.849 161 E CB -1.622 28.092 29.700 0.024 0.000 0.767 161 E HN 0.482 nan 8.360 nan 0.000 0.461 162 P HA -0.101 nan 4.420 nan 0.000 0.218 162 P C 1.315 178.610 177.300 -0.009 0.000 1.149 162 P CA 1.311 64.413 63.100 0.003 0.000 0.817 162 P CB 0.015 31.717 31.700 0.003 0.000 0.785 163 I N -0.169 120.397 120.570 -0.007 0.000 2.286 163 I HA -0.130 4.041 4.170 0.001 0.000 0.245 163 I C 2.587 178.675 176.117 -0.048 0.000 1.104 163 I CA 1.305 62.590 61.300 -0.024 0.000 1.397 163 I CB -0.815 37.179 38.000 -0.009 0.000 1.072 163 I HN -0.110 nan 8.210 nan 0.000 0.417 164 A N 0.558 123.375 122.820 -0.007 0.000 1.929 164 A HA -0.202 4.118 4.320 0.001 0.000 0.216 164 A C 2.079 179.664 177.584 0.000 0.000 1.176 164 A CA 1.802 53.854 52.037 0.025 0.000 0.628 164 A CB -0.970 18.104 19.000 0.122 0.000 0.816 164 A HN 0.481 nan 8.150 nan 0.000 0.444 165 N N -0.029 118.675 118.700 0.007 0.000 2.084 165 N HA -0.137 4.604 4.740 0.001 0.000 0.190 165 N C 1.960 177.450 175.510 -0.034 0.000 1.030 165 N CA 1.128 54.182 53.050 0.008 0.000 0.849 165 N CB -0.220 38.274 38.487 0.011 0.000 1.012 165 N HN 0.398 nan 8.380 nan 0.000 0.423 166 A N 1.077 123.862 122.820 -0.059 0.000 1.948 166 A HA -0.157 4.164 4.320 0.001 0.000 0.220 166 A C 2.141 179.643 177.584 -0.136 0.000 1.177 166 A CA 1.127 53.117 52.037 -0.078 0.000 0.636 166 A CB -0.729 18.229 19.000 -0.071 0.000 0.815 166 A HN 0.341 nan 8.150 nan 0.000 0.449 167 L N -0.957 120.109 121.223 -0.262 0.000 2.109 167 L HA -0.130 4.210 4.340 0.001 0.000 0.207 167 L C 2.329 178.960 176.870 -0.398 0.000 1.086 167 L CA 1.221 55.752 54.840 -0.514 0.000 0.760 167 L CB -0.409 40.971 42.059 -1.133 0.000 0.910 167 L HN 0.359 nan 8.230 nan 0.000 0.437 168 K N 0.075 120.381 120.400 -0.157 0.000 2.362 168 K HA -0.224 4.097 4.320 0.001 0.000 0.202 168 K C 1.377 178.039 176.600 0.103 0.000 1.045 168 K CA 1.373 57.749 56.287 0.148 0.000 0.936 168 K CB 0.045 32.644 32.500 0.166 0.000 0.747 168 K HN 0.500 nan 8.250 nan 0.000 0.467 169 E N -1.018 119.195 120.200 0.022 0.000 2.357 169 E HA -0.037 4.314 4.350 0.001 0.000 0.202 169 E C 1.763 178.366 176.600 0.004 0.000 0.855 169 E CA 0.474 56.887 56.400 0.023 0.000 1.048 169 E CB 0.294 29.997 29.700 0.005 0.000 1.037 169 E HN 0.163 nan 8.360 nan 0.000 0.499 170 S N 0.490 116.171 115.700 -0.032 0.000 2.507 170 S HA -0.130 4.341 4.470 0.001 0.000 0.235 170 S C 0.705 175.288 174.600 -0.029 0.000 0.988 170 S CA 0.009 58.183 58.200 -0.043 0.000 0.944 170 S CB -0.459 62.703 63.200 -0.064 0.000 0.762 170 S HN 0.299 nan 8.310 nan 0.000 0.526 171 Y N 3.464 123.686 120.300 -0.131 0.000 2.754 171 Y HA 0.396 4.947 4.550 0.002 0.000 0.349 171 Y C 0.333 176.198 175.900 -0.059 0.000 1.179 171 Y CA -1.012 57.031 58.100 -0.095 0.000 1.538 171 Y CB -0.504 37.936 38.460 -0.034 0.000 1.200 171 Y HN 0.306 nan 8.280 nan 0.000 0.522 172 A N 7.029 129.531 122.820 -0.529 0.000 2.343 172 A HA 0.175 4.496 4.320 0.001 0.000 0.305 172 A C 1.466 178.521 177.584 -0.881 0.000 1.308 172 A CA -0.437 51.289 52.037 -0.518 0.000 0.949 172 A CB 0.009 18.850 19.000 -0.264 0.000 1.148 172 A HN 0.917 nan 8.150 nan 0.000 0.545 173 E N 2.204 121.913 120.200 -0.819 0.000 2.095 173 E HA -0.255 4.096 4.350 0.001 0.000 0.212 173 E C 0.367 176.777 176.600 -0.318 0.000 1.044 173 E CA 1.998 58.028 56.400 -0.618 0.000 0.857 173 E CB 0.124 29.683 29.700 -0.235 0.000 0.764 173 E HN 0.784 nan 8.360 nan 0.000 0.462 174 N N -0.342 118.235 118.700 -0.205 0.000 2.699 174 N HA 0.247 4.988 4.740 0.001 0.000 0.317 174 N C -0.960 174.512 175.510 -0.062 0.000 1.661 174 N CA 0.380 53.375 53.050 -0.092 0.000 0.979 174 N CB 0.472 38.923 38.487 -0.060 0.000 1.329 174 N HN 0.194 nan 8.380 nan 0.000 0.497 175 A N -0.131 122.647 122.820 -0.069 0.000 2.387 175 A HA 0.369 4.690 4.320 0.001 0.000 0.251 175 A C 0.740 178.379 177.584 0.090 0.000 1.113 175 A CA -0.192 51.833 52.037 -0.021 0.000 0.794 175 A CB -0.021 18.949 19.000 -0.051 0.000 1.069 175 A HN 0.444 nan 8.150 nan 0.000 0.506 176 S N -1.207 114.529 115.700 0.061 0.000 2.693 176 S HA 0.325 4.795 4.470 0.001 0.000 0.276 176 S C 1.124 175.764 174.600 0.067 0.000 1.192 176 S CA -0.207 58.054 58.200 0.102 0.000 0.994 176 S CB 0.656 63.877 63.200 0.035 0.000 1.012 176 S HN 1.060 nan 8.310 nan 0.000 0.550 177 L N 3.004 124.272 121.223 0.074 0.000 2.012 177 L HA -0.006 4.334 4.340 0.001 0.000 0.210 177 L C 2.693 179.455 176.870 -0.179 0.000 1.073 177 L CA 2.827 57.556 54.840 -0.184 0.000 0.748 177 L CB -1.513 40.536 42.059 -0.016 0.000 0.891 177 L HN 0.971 nan 8.230 nan 0.000 0.431 178 T N -2.107 112.400 114.554 -0.078 0.000 2.951 178 T HA -0.105 4.246 4.350 0.001 0.000 0.268 178 T C 1.440 176.098 174.700 -0.070 0.000 1.073 178 T CA 1.380 63.439 62.100 -0.069 0.000 1.134 178 T CB -0.235 68.611 68.868 -0.037 0.000 0.884 178 T HN 0.410 nan 8.240 nan 0.000 0.479 179 D N 1.092 121.454 120.400 -0.063 0.000 2.091 179 D HA 0.171 4.811 4.640 0.001 0.000 0.199 179 D C 2.409 178.662 176.300 -0.080 0.000 0.980 179 D CA 1.313 55.277 54.000 -0.060 0.000 0.831 179 D CB -0.608 40.165 40.800 -0.044 0.000 0.987 179 D HN 0.469 nan 8.370 nan 0.000 0.460 180 A N 0.552 123.308 122.820 -0.106 0.000 1.933 180 A HA -0.122 4.199 4.320 0.001 0.000 0.218 180 A C 2.109 179.616 177.584 -0.128 0.000 1.175 180 A CA 1.063 53.029 52.037 -0.118 0.000 0.628 180 A CB -0.754 18.139 19.000 -0.178 0.000 0.814 180 A HN 0.264 nan 8.150 nan 0.000 0.444 181 L N -0.125 121.003 121.223 -0.159 0.000 2.046 181 L HA -0.124 4.217 4.340 0.001 0.000 0.208 181 L C 2.416 179.240 176.870 -0.077 0.000 1.077 181 L CA 2.545 57.314 54.840 -0.119 0.000 0.747 181 L CB -0.585 41.403 42.059 -0.119 0.000 0.896 181 L HN 0.459 nan 8.230 nan 0.000 0.432 182 R N -0.396 120.061 120.500 -0.070 0.000 2.080 182 R HA -0.177 4.164 4.340 0.001 0.000 0.236 182 R C 2.195 178.463 176.300 -0.053 0.000 1.137 182 R CA 2.124 58.192 56.100 -0.054 0.000 0.943 182 R CB -0.373 29.897 30.300 -0.049 0.000 0.846 182 R HN 0.371 nan 8.270 nan 0.000 0.431 183 I N 1.175 121.710 120.570 -0.058 0.000 2.194 183 I HA -0.269 3.902 4.170 0.001 0.000 0.246 183 I C 2.418 178.499 176.117 -0.060 0.000 1.093 183 I CA 1.710 62.976 61.300 -0.058 0.000 1.355 183 I CB -1.649 36.318 38.000 -0.056 0.000 1.046 183 I HN 0.406 nan 8.210 nan 0.000 0.413 184 A N 0.774 123.560 122.820 -0.058 0.000 1.828 184 A HA -0.155 4.166 4.320 0.001 0.000 0.215 184 A C 2.469 180.027 177.584 -0.044 0.000 1.203 184 A CA 2.220 54.225 52.037 -0.053 0.000 0.614 184 A CB -1.193 17.779 19.000 -0.047 0.000 0.844 184 A HN 0.212 nan 8.150 nan 0.000 0.445 185 V N 0.259 120.151 119.914 -0.037 0.000 2.370 185 V HA -0.319 3.801 4.120 0.001 0.000 0.252 185 V C 2.969 179.047 176.094 -0.028 0.000 1.068 185 V CA 2.214 64.498 62.300 -0.027 0.000 1.061 185 V CB -1.571 30.237 31.823 -0.025 0.000 0.656 185 V HN 0.654 nan 8.190 nan 0.000 0.455 186 A N 0.148 122.947 122.820 -0.035 0.000 1.855 186 A HA -0.051 4.270 4.320 0.001 0.000 0.215 186 A C 2.462 180.023 177.584 -0.038 0.000 1.191 186 A CA 1.983 53.999 52.037 -0.034 0.000 0.613 186 A CB -0.926 18.052 19.000 -0.037 0.000 0.829 186 A HN 0.604 nan 8.150 nan 0.000 0.442 187 A N -0.695 122.094 122.820 -0.052 0.000 1.978 187 A HA -0.075 4.245 4.320 0.001 0.000 0.220 187 A C 2.199 179.754 177.584 -0.047 0.000 1.170 187 A CA 1.573 53.571 52.037 -0.065 0.000 0.636 187 A CB -0.548 18.388 19.000 -0.106 0.000 0.810 187 A HN 0.534 nan 8.150 nan 0.000 0.448 188 L N -1.108 120.095 121.223 -0.035 0.000 2.072 188 L HA -0.097 4.244 4.340 0.001 0.000 0.205 188 L C 2.711 179.574 176.870 -0.012 0.000 1.079 188 L CA 1.069 55.898 54.840 -0.019 0.000 0.752 188 L CB -0.240 41.812 42.059 -0.010 0.000 0.906 188 L HN 0.315 nan 8.230 nan 0.000 0.436 189 R N -0.516 119.976 120.500 -0.014 0.000 2.200 189 R HA -0.163 4.178 4.340 0.001 0.000 0.234 189 R C 2.186 178.480 176.300 -0.010 0.000 1.127 189 R CA 0.989 57.083 56.100 -0.010 0.000 0.989 189 R CB -0.407 29.886 30.300 -0.012 0.000 0.869 189 R HN 0.448 nan 8.270 nan 0.000 0.459 190 A N 0.728 123.539 122.820 -0.015 0.000 1.972 190 A HA -0.064 4.256 4.320 0.001 0.000 0.219 190 A C 1.586 179.165 177.584 -0.007 0.000 1.169 190 A CA 1.512 53.541 52.037 -0.014 0.000 0.635 190 A CB -0.304 18.683 19.000 -0.021 0.000 0.810 190 A HN 0.371 nan 8.150 nan 0.000 0.446 191 G N -0.519 108.278 108.800 -0.005 0.000 3.964 191 G HA2 0.478 4.439 3.960 0.001 0.000 0.289 191 G HA3 0.478 4.439 3.960 0.001 0.000 0.289 191 G C -0.284 174.619 174.900 0.005 0.000 1.176 191 G CA 0.644 45.745 45.100 0.002 0.000 1.553 191 G HN 0.403 nan 8.290 nan 0.000 0.588 204 G N 1.044 109.844 108.800 0.000 0.000 2.273 204 G HA2 -0.113 3.848 3.960 0.001 0.000 0.280 204 G HA3 -0.113 3.848 3.960 0.001 0.000 0.280 204 G C 0.035 174.934 174.900 -0.002 0.000 1.047 204 G CA 0.286 45.386 45.100 -0.001 0.000 0.869 204 G HN 0.675 nan 8.290 nan 0.000 0.502 205 V N -1.200 118.713 119.914 -0.000 0.000 3.441 205 V HA 0.695 4.816 4.120 0.001 0.000 0.300 205 V C 1.907 178.001 176.094 0.000 0.000 1.062 205 V CA 0.032 62.331 62.300 -0.001 0.000 1.064 205 V CB 0.991 32.814 31.823 -0.001 0.000 1.197 205 V HN 1.142 nan 8.190 nan 0.000 0.451 206 A N 0.344 123.163 122.820 -0.000 0.000 2.207 206 A HA 0.062 4.383 4.320 0.001 0.000 0.205 206 A C 1.299 178.886 177.584 0.005 0.000 1.310 206 A CA 1.131 53.168 52.037 0.001 0.000 0.926 206 A CB -0.718 18.282 19.000 -0.000 0.000 0.778 206 A HN 0.693 nan 8.150 nan 0.000 0.497 207 S N -0.059 115.644 115.700 0.006 0.000 2.222 207 S HA 0.556 5.027 4.470 0.001 0.000 0.173 207 S C -0.428 174.179 174.600 0.012 0.000 1.466 207 S CA -0.574 57.631 58.200 0.008 0.000 1.184 207 S CB -1.073 62.130 63.200 0.006 0.000 1.168 207 S HN 0.538 nan 8.310 nan 0.000 0.475 208 L N -0.491 120.742 121.223 0.016 0.000 2.786 208 L HA 0.723 5.064 4.340 0.001 0.000 0.259 208 L C -0.734 176.155 176.870 0.032 0.000 1.099 208 L CA -0.947 53.907 54.840 0.024 0.000 0.995 208 L CB 0.652 42.724 42.059 0.022 0.000 1.580 208 L HN 0.126 nan 8.230 nan 0.000 0.373 209 E N -0.002 120.225 120.200 0.044 0.000 2.176 209 E HA 0.759 5.110 4.350 0.001 0.000 0.267 209 E C -1.870 174.770 176.600 0.066 0.000 0.893 209 E CA -0.655 55.780 56.400 0.059 0.000 0.761 209 E CB 2.122 31.866 29.700 0.075 0.000 1.133 209 E HN 0.510 nan 8.360 nan 0.000 0.409 210 V N 2.381 122.331 119.914 0.060 0.000 2.686 210 V HA 0.840 4.961 4.120 0.001 0.000 0.306 210 V C -0.692 175.428 176.094 0.044 0.000 1.065 210 V CA -0.577 61.757 62.300 0.056 0.000 0.894 210 V CB 1.519 33.352 31.823 0.017 0.000 1.004 210 V HN 0.795 nan 8.190 nan 0.000 0.424 211 A N 3.651 126.515 122.820 0.074 0.000 2.609 211 A HA 1.002 5.322 4.320 0.001 0.000 0.291 211 A C -1.128 176.482 177.584 0.044 0.000 1.096 211 A CA -0.440 51.574 52.037 -0.039 0.000 0.684 211 A CB 2.245 21.160 19.000 -0.142 0.000 1.282 211 A HN 1.728 nan 8.150 nan 0.000 0.412 212 V N -1.649 118.205 119.914 -0.099 0.000 2.962 212 V HA 0.790 4.910 4.120 0.001 0.000 0.313 212 V C -1.103 175.035 176.094 0.072 0.000 1.099 212 V CA -0.887 61.440 62.300 0.044 0.000 0.971 212 V CB 1.669 33.538 31.823 0.078 0.000 1.028 212 V HN 0.719 nan 8.190 nan 0.000 0.430 213 L N 2.790 124.130 121.223 0.196 0.000 2.358 213 L HA 0.431 4.772 4.340 0.001 0.000 0.274 213 L C 0.127 177.087 176.870 0.151 0.000 1.136 213 L CA 0.366 55.346 54.840 0.232 0.000 0.970 213 L CB -0.194 42.024 42.059 0.265 0.000 1.314 213 L HN 0.882 nan 8.230 nan 0.000 0.427 214 D N 2.157 122.636 120.400 0.132 0.000 2.367 214 D HA 0.155 4.795 4.640 0.001 0.000 0.255 214 D C 1.334 177.691 176.300 0.095 0.000 1.300 214 D CA 0.289 54.351 54.000 0.103 0.000 0.959 214 D CB 1.093 41.950 40.800 0.096 0.000 1.064 214 D HN 0.530 nan 8.370 nan 0.000 0.509 215 A N 4.218 127.068 122.820 0.050 0.000 2.131 215 A HA -0.242 4.079 4.320 0.001 0.000 0.220 215 A C 1.990 179.643 177.584 0.114 0.000 1.158 215 A CA 1.064 53.138 52.037 0.061 0.000 0.665 215 A CB -0.349 18.644 19.000 -0.012 0.000 0.795 215 A HN 0.561 nan 8.150 nan 0.000 0.460 216 N N -0.352 118.416 118.700 0.113 0.000 2.463 216 N HA -0.020 4.720 4.740 0.001 0.000 0.181 216 N C 0.467 176.137 175.510 0.267 0.000 1.078 216 N CA 0.094 53.255 53.050 0.184 0.000 0.902 216 N CB -0.149 38.409 38.487 0.118 0.000 0.970 216 N HN 0.203 nan 8.380 nan 0.000 0.451 217 R N 0.963 121.566 120.500 0.171 0.000 2.623 217 R HA 0.028 4.369 4.340 0.001 0.000 0.271 217 R C -1.472 174.850 176.300 0.038 0.000 1.043 217 R CA -1.090 55.066 56.100 0.092 0.000 1.083 217 R CB -0.174 30.178 30.300 0.086 0.000 0.974 217 R HN 0.169 nan 8.270 nan 0.000 0.436 218 P HA -0.075 nan 4.420 nan 0.000 0.212 218 P C 0.964 178.187 177.300 -0.128 0.000 1.180 218 P CA 1.273 64.122 63.100 -0.420 0.000 0.906 218 P CB 0.301 31.759 31.700 -0.403 0.000 0.782 219 R N -1.555 118.906 120.500 -0.065 0.000 2.006 219 R HA 0.231 4.572 4.340 0.001 0.000 0.181 219 R C 0.590 176.906 176.300 0.027 0.000 1.617 219 R CA -0.129 55.959 56.100 -0.021 0.000 1.276 219 R CB 0.282 30.552 30.300 -0.050 0.000 1.107 219 R HN -0.132 nan 8.270 nan 0.000 0.474 220 R N 1.581 122.096 120.500 0.025 0.000 2.351 220 R HA 0.133 4.474 4.340 0.001 0.000 0.321 220 R C -0.180 176.203 176.300 0.138 0.000 1.182 220 R CA 0.080 56.223 56.100 0.071 0.000 1.011 220 R CB 1.070 31.409 30.300 0.064 0.000 1.048 220 R HN 0.375 nan 8.270 nan 0.000 0.490 221 A N 3.975 126.901 122.820 0.177 0.000 2.281 221 A HA 0.006 4.327 4.320 0.001 0.000 0.231 221 A C -0.079 177.675 177.584 0.284 0.000 1.317 221 A CA 0.060 52.219 52.037 0.202 0.000 0.959 221 A CB -0.292 18.826 19.000 0.198 0.000 0.900 221 A HN 0.551 nan 8.150 nan 0.000 0.497 222 F N -0.033 119.989 119.950 0.119 0.000 2.450 222 F HA 0.690 5.218 4.527 0.001 0.000 0.332 222 F C 0.275 176.146 175.800 0.119 0.000 1.093 222 F CA -1.052 57.033 58.000 0.142 0.000 1.003 222 F CB 1.136 40.218 39.000 0.137 0.000 1.151 222 F HN 0.120 nan 8.300 nan 0.000 0.474 223 R N 5.055 125.247 120.500 -0.515 0.000 2.522 223 R HA 0.346 4.687 4.340 0.001 0.000 0.273 223 R C -1.317 174.692 176.300 -0.486 0.000 1.133 223 R CA -0.788 55.113 56.100 -0.331 0.000 0.969 223 R CB 1.624 31.860 30.300 -0.107 0.000 1.235 223 R HN 0.784 nan 8.270 nan 0.000 0.433 224 R N 3.335 123.667 120.500 -0.280 0.000 2.357 224 R HA 0.312 4.653 4.340 0.001 0.000 0.296 224 R C -0.180 176.077 176.300 -0.072 0.000 1.052 224 R CA -0.667 55.343 56.100 -0.151 0.000 0.988 224 R CB 0.708 31.011 30.300 0.005 0.000 1.025 224 R HN 0.263 nan 8.270 nan 0.000 0.469 225 I N 1.926 122.466 120.570 -0.050 0.000 2.297 225 I HA 0.027 4.197 4.170 0.001 0.000 0.291 225 I C 1.217 177.332 176.117 -0.004 0.000 1.033 225 I CA 0.393 61.678 61.300 -0.025 0.000 1.253 225 I CB 1.375 39.357 38.000 -0.029 0.000 1.396 225 I HN 0.614 nan 8.210 nan 0.000 0.476 226 T N 3.849 118.404 114.554 0.001 0.000 3.193 226 T HA 0.168 4.519 4.350 0.001 0.000 0.407 226 T C 1.421 176.126 174.700 0.007 0.000 1.146 226 T CA 0.659 62.765 62.100 0.010 0.000 1.085 226 T CB 0.239 69.114 68.868 0.012 0.000 1.424 226 T HN 0.730 nan 8.240 nan 0.000 0.521 227 G N 0.013 108.818 108.800 0.008 0.000 2.473 227 G HA2 -0.079 3.882 3.960 0.001 0.000 0.212 227 G HA3 -0.079 3.882 3.960 0.001 0.000 0.212 227 G C 1.979 176.880 174.900 0.002 0.000 1.211 227 G CA 0.962 46.066 45.100 0.006 0.000 0.813 227 G HN 0.760 nan 8.290 nan 0.000 0.541 228 S N 1.656 117.357 115.700 0.003 0.000 2.356 228 S HA 0.066 4.537 4.470 0.001 0.000 0.223 228 S C 2.649 177.248 174.600 -0.001 0.000 1.032 228 S CA 1.570 59.771 58.200 0.001 0.000 1.005 228 S CB -0.718 62.483 63.200 0.003 0.000 0.867 228 S HN 0.584 nan 8.310 nan 0.000 0.449 229 A N 2.095 124.915 122.820 -0.000 0.000 1.940 229 A HA 0.026 4.347 4.320 0.001 0.000 0.219 229 A C 2.253 179.833 177.584 -0.007 0.000 1.176 229 A CA 1.532 53.567 52.037 -0.002 0.000 0.631 229 A CB -0.925 18.074 19.000 -0.001 0.000 0.814 229 A HN 0.568 nan 8.150 nan 0.000 0.446 230 L N -0.940 120.279 121.223 -0.008 0.000 2.012 230 L HA -0.252 4.089 4.340 0.001 0.000 0.210 230 L C 2.628 179.490 176.870 -0.013 0.000 1.073 230 L CA 1.947 56.780 54.840 -0.012 0.000 0.748 230 L CB -0.411 41.644 42.059 -0.008 0.000 0.891 230 L HN 0.358 nan 8.230 nan 0.000 0.431 231 Q N 0.133 119.928 119.800 -0.009 0.000 2.152 231 Q HA -0.238 4.102 4.340 0.001 0.000 0.206 231 Q C 2.191 178.184 176.000 -0.011 0.000 0.985 231 Q CA 1.774 57.572 55.803 -0.009 0.000 0.863 231 Q CB -0.533 28.201 28.738 -0.006 0.000 0.904 231 Q HN 0.731 nan 8.270 nan 0.000 0.422 232 A N -0.382 122.432 122.820 -0.010 0.000 2.259 232 A HA -0.081 4.239 4.320 0.001 0.000 0.212 232 A C 1.555 179.130 177.584 -0.015 0.000 1.178 232 A CA 0.947 52.978 52.037 -0.010 0.000 0.734 232 A CB -0.096 18.900 19.000 -0.007 0.000 0.774 232 A HN 0.266 nan 8.150 nan 0.000 0.481 233 L N -2.437 118.773 121.223 -0.020 0.000 2.902 233 L HA 0.345 4.686 4.340 0.001 0.000 0.254 233 L C 0.468 177.318 176.870 -0.032 0.000 1.115 233 L CA -0.012 54.810 54.840 -0.029 0.000 0.947 233 L CB -0.207 41.828 42.059 -0.040 0.000 1.369 233 L HN 0.288 nan 8.230 nan 0.000 0.538 234 L N 0.494 121.701 121.223 -0.026 0.000 2.506 234 L HA 0.124 4.465 4.340 0.001 0.000 0.281 234 L C 0.208 177.063 176.870 -0.024 0.000 1.228 234 L CA 0.353 55.178 54.840 -0.025 0.000 0.850 234 L CB 0.813 42.861 42.059 -0.018 0.000 1.110 234 L HN -0.117 nan 8.230 nan 0.000 0.496 235 V N 4.551 124.450 119.914 -0.026 0.000 2.498 235 V HA 0.196 4.316 4.120 0.001 0.000 0.279 235 V C -0.152 175.930 176.094 -0.019 0.000 1.048 235 V CA -0.586 61.699 62.300 -0.025 0.000 0.967 235 V CB 1.286 33.091 31.823 -0.029 0.000 0.988 235 V HN 0.934 nan 8.190 nan 0.000 0.473 236 D N 4.343 124.732 120.400 -0.017 0.000 2.390 236 D HA 0.311 4.952 4.640 0.001 0.000 0.249 236 D C 0.182 176.473 176.300 -0.014 0.000 1.144 236 D CA 0.242 54.233 54.000 -0.014 0.000 0.880 236 D CB 0.914 41.706 40.800 -0.013 0.000 1.182 236 D HN 0.848 nan 8.370 nan 0.000 0.451 237 Q N 0.000 119.793 119.800 -0.012 0.000 2.315 237 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 237 Q CA 0.000 55.796 55.803 -0.011 0.000 1.022 237 Q CB 0.000 28.732 28.738 -0.010 0.000 1.108 237 Q HN 0.000 nan 8.270 nan 0.000 0.481