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 2owq_1_B DATA FIRST_RESID -8 DATA SEQUENCE SGLVPRGSHM NSVTVSHAPY TITYHNDWEP VMSQLVEFYN EVASWLLRDE DATA SEQUENCE TSPIPDKFFI QLKQPLRNKR VCVCGIDPYP KDGTGVPFES PNFTKKSIKE DATA SEQUENCE IASSISRLTG VIDYKGYNLN IIDGVIPWNY YLSCKLGETK SHAIYWDKIS DATA SEQUENCE KLLLQHITKH VSVLYCLGKT DFSNIRAKLE SXVTTIVGYH PAARDXXFEK DATA SEQUENCE DRSFEIINVL LELDNKAPIN WAQGFIY 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 0.000 174.605 174.600 0.009 0.000 1.055 -8 S CA 0.000 58.206 58.200 0.010 0.000 1.107 -8 S CB 0.000 nan 63.200 nan 0.000 0.593 -7 G N -0.077 108.728 108.800 0.008 0.000 2.195 -7 G HA2 0.634 4.594 3.960 0.001 0.000 0.264 -7 G HA3 0.634 4.594 3.960 0.001 0.000 0.264 -7 G C 0.726 175.630 174.900 0.006 0.000 1.148 -7 G CA 1.097 46.202 45.100 0.007 0.000 1.023 -7 G HN 2.394 nan 8.290 nan 0.000 0.429 -6 L N 2.225 123.452 121.223 0.006 0.000 1.243 -6 L HA 0.370 4.710 4.340 0.001 0.000 0.062 -6 L C 0.666 177.539 176.870 0.005 0.000 1.505 -6 L CA 0.731 55.574 54.840 0.005 0.000 1.129 -6 L CB -0.943 nan 42.059 nan 0.000 2.290 -6 L HN 1.219 nan 8.230 nan 0.000 0.443 -5 V N -0.931 118.986 119.914 0.006 0.000 2.630 -5 V HA 0.751 4.872 4.120 0.001 0.000 0.305 -5 V C -0.348 175.749 176.094 0.006 0.000 1.046 -5 V CA -0.501 61.802 62.300 0.005 0.000 0.934 -5 V CB 0.640 32.467 31.823 0.005 0.000 1.003 -5 V HN 0.562 nan 8.190 nan 0.000 0.451 -4 P HA -0.115 nan 4.420 nan 0.000 0.208 -4 P C 0.385 177.689 177.300 0.006 0.000 1.195 -4 P CA 0.705 63.808 63.100 0.005 0.000 0.927 -4 P CB -0.085 31.617 31.700 0.004 0.000 0.778 -3 R N -0.466 120.036 120.500 0.004 0.000 1.827 -3 R HA -0.007 4.333 4.340 0.001 0.000 0.385 -3 R C 0.532 176.834 176.300 0.004 0.000 1.215 -3 R CA 1.432 57.534 56.100 0.004 0.000 0.985 -3 R CB -1.624 28.681 30.300 0.007 0.000 2.989 -3 R HN 0.822 nan 8.270 nan 0.000 0.489 -2 G N 1.793 110.592 108.800 -0.001 0.000 2.784 -2 G HA2 -0.225 3.735 3.960 0.001 0.000 0.204 -2 G HA3 -0.225 3.735 3.960 0.001 0.000 0.204 -2 G C 0.576 175.469 174.900 -0.013 0.000 1.300 -2 G CA 0.511 45.607 45.100 -0.006 0.000 0.863 -2 G HN 1.946 nan 8.290 nan 0.000 0.541 -1 S N 0.430 116.124 115.700 -0.010 0.000 3.521 -1 S HA -0.318 4.152 4.470 0.001 0.000 0.362 -1 S C 1.598 176.171 174.600 -0.045 0.000 1.044 -1 S CA 2.250 60.437 58.200 -0.021 0.000 1.091 -1 S CB -1.867 61.320 63.200 -0.022 0.000 0.908 -1 S HN 2.431 nan 8.310 nan 0.000 0.473 0 H N -0.137 118.909 119.070 -0.040 0.000 2.422 0 H HA -0.020 4.537 4.556 0.001 0.000 0.298 0 H C 1.910 177.179 175.328 -0.098 0.000 1.098 0 H CA 1.957 57.972 56.048 -0.055 0.000 1.315 0 H CB -0.217 29.524 29.762 -0.035 0.000 1.382 0 H HN 0.626 nan 8.280 nan 0.000 0.523 1 M N 0.381 119.903 119.600 -0.131 0.000 2.510 1 M HA 0.134 4.614 4.480 0.001 0.000 0.256 1 M C -0.008 176.075 176.300 -0.363 0.000 1.132 1 M CA -0.062 55.065 55.300 -0.289 0.000 1.105 1 M CB -0.289 32.102 32.600 -0.348 0.000 1.375 1 M HN 0.313 nan 8.290 nan 0.000 0.477 2 N N 1.323 119.895 118.700 -0.212 0.000 2.426 2 N HA 0.289 5.030 4.740 0.001 0.000 0.275 2 N C -0.630 174.712 175.510 -0.281 0.000 1.019 2 N CA 0.148 53.073 53.050 -0.208 0.000 0.941 2 N CB 1.546 39.975 38.487 -0.096 0.000 1.123 2 N HN 0.024 nan 8.380 nan 0.000 0.486 3 S N 0.430 115.822 115.700 -0.513 0.000 2.766 3 S HA 0.618 5.089 4.470 0.001 0.000 0.307 3 S C -0.485 173.688 174.600 -0.713 0.000 1.121 3 S CA -0.670 57.154 58.200 -0.627 0.000 0.980 3 S CB 2.301 65.056 63.200 -0.742 0.000 1.159 3 S HN 0.299 nan 8.310 nan 0.000 0.546 4 V N 0.246 119.922 119.914 -0.397 0.000 3.049 4 V HA 0.798 4.919 4.120 0.001 0.000 0.309 4 V C -1.080 175.094 176.094 0.133 0.000 1.148 4 V CA -0.123 62.120 62.300 -0.095 0.000 0.990 4 V CB 2.441 34.232 31.823 -0.053 0.000 1.039 4 V HN 0.899 nan 8.190 nan 0.000 0.430 5 T N 3.144 117.804 114.554 0.177 0.000 2.916 5 T HA 0.625 4.976 4.350 0.001 0.000 0.305 5 T C -1.459 173.265 174.700 0.041 0.000 1.119 5 T CA -0.261 61.909 62.100 0.117 0.000 1.008 5 T CB 1.610 70.545 68.868 0.112 0.000 1.129 5 T HN 0.577 nan 8.240 nan 0.000 0.480 6 V N 4.455 124.386 119.914 0.029 0.000 2.509 6 V HA 0.700 4.820 4.120 0.001 0.000 0.284 6 V C 0.598 176.676 176.094 -0.027 0.000 1.047 6 V CA -0.084 62.237 62.300 0.035 0.000 0.952 6 V CB 1.324 33.187 31.823 0.066 0.000 0.988 6 V HN 1.102 nan 8.190 nan 0.000 0.469 7 S N 3.186 118.867 115.700 -0.030 0.000 3.605 7 S HA 0.561 5.031 4.470 0.001 0.000 0.301 7 S C -0.729 173.747 174.600 -0.207 0.000 1.083 7 S CA -0.740 57.335 58.200 -0.208 0.000 1.109 7 S CB 1.448 64.616 63.200 -0.053 0.000 1.364 7 S HN 0.685 nan 8.310 nan 0.000 0.758 8 H N 1.075 120.197 119.070 0.087 0.000 2.380 8 H HA 0.726 5.283 4.556 0.001 0.000 0.231 8 H C -0.161 174.851 175.328 -0.527 0.000 1.415 8 H CA -0.060 55.929 56.048 -0.098 0.000 1.433 8 H CB 0.003 29.772 29.762 0.011 0.000 1.544 8 H HN 1.314 nan 8.280 nan 0.000 0.503 9 A N 2.972 125.178 122.820 -1.023 0.000 2.351 9 A HA -0.102 4.219 4.320 0.001 0.000 0.603 9 A C -2.106 175.457 177.584 -0.036 0.000 0.487 9 A CA -0.565 50.944 52.037 -0.880 0.000 0.336 9 A CB -0.867 17.712 19.000 -0.703 0.000 3.458 9 A HN 0.377 nan 8.150 nan 0.000 0.488 10 P HA 0.126 nan 4.420 nan 0.000 0.244 10 P C 0.685 178.064 177.300 0.132 0.000 1.211 10 P CA 1.527 64.637 63.100 0.017 0.000 0.760 10 P CB -0.451 31.295 31.700 0.075 0.000 0.961 11 Y N -3.016 117.365 120.300 0.136 0.000 3.694 11 Y HA -0.230 4.320 4.550 0.000 0.000 0.400 11 Y C 0.382 176.316 175.900 0.056 0.000 1.200 11 Y CA 1.674 59.836 58.100 0.102 0.000 2.245 11 Y CB -2.625 35.890 38.460 0.091 0.000 0.883 11 Y HN 0.033 nan 8.280 nan 0.000 0.478 12 T N 1.234 115.889 114.554 0.169 0.000 3.011 12 T HA 0.677 5.027 4.350 0.001 0.000 0.303 12 T C -0.515 174.216 174.700 0.052 0.000 0.997 12 T CA -0.488 61.669 62.100 0.096 0.000 1.007 12 T CB 1.363 70.290 68.868 0.098 0.000 1.017 12 T HN 0.094 nan 8.240 nan 0.000 0.443 13 I N 3.245 123.816 120.570 0.002 0.000 2.330 13 I HA 0.343 4.514 4.170 0.001 0.000 0.289 13 I C 0.362 176.540 176.117 0.100 0.000 1.001 13 I CA -0.587 60.701 61.300 -0.021 0.000 1.193 13 I CB 1.596 39.426 38.000 -0.283 0.000 1.345 13 I HN 0.494 nan 8.210 nan 0.000 0.461 14 T N 5.907 120.519 114.554 0.097 0.000 2.837 14 T HA 0.565 4.916 4.350 0.001 0.000 0.285 14 T C -0.779 174.014 174.700 0.155 0.000 0.984 14 T CA -0.373 61.768 62.100 0.069 0.000 1.049 14 T CB 0.748 69.630 68.868 0.024 0.000 0.947 14 T HN 0.485 nan 8.240 nan 0.000 0.472 15 Y N -0.553 119.759 120.300 0.020 0.000 2.571 15 Y HA 0.621 5.172 4.550 0.002 0.000 0.341 15 Y C -0.504 175.505 175.900 0.182 0.000 1.076 15 Y CA -1.655 56.486 58.100 0.068 0.000 1.029 15 Y CB 0.618 39.088 38.460 0.017 0.000 1.308 15 Y HN 0.706 nan 8.280 nan 0.000 0.461 16 H N 2.781 122.070 119.070 0.364 0.000 2.707 16 H HA 0.187 4.743 4.556 -0.000 0.000 0.359 16 H C 1.195 176.748 175.328 0.375 0.000 1.113 16 H CA 0.744 56.968 56.048 0.293 0.000 1.422 16 H CB 1.076 31.038 29.762 0.333 0.000 1.443 16 H HN 0.856 nan 8.280 nan 0.000 0.591 17 N N 2.730 121.395 118.700 -0.057 0.000 2.519 17 N HA -0.183 4.557 4.740 0.001 0.000 0.186 17 N C 0.190 175.870 175.510 0.283 0.000 1.062 17 N CA 0.721 53.848 53.050 0.128 0.000 0.910 17 N CB 0.140 38.603 38.487 -0.039 0.000 0.958 17 N HN 0.603 nan 8.380 nan 0.000 0.445 18 D N 0.653 121.295 120.400 0.404 0.000 2.218 18 D HA -0.118 4.522 4.640 0.001 0.000 0.204 18 D C 0.847 177.200 176.300 0.089 0.000 0.976 18 D CA 0.853 54.950 54.000 0.161 0.000 0.853 18 D CB -0.282 40.455 40.800 -0.105 0.000 0.939 18 D HN 0.532 nan 8.370 nan 0.000 0.481 19 W N 0.838 122.287 121.300 0.248 0.000 3.003 19 W HA 0.097 4.757 4.660 0.000 0.000 0.257 19 W C 2.126 178.563 176.519 -0.136 0.000 1.308 19 W CA -0.306 57.046 57.345 0.011 0.000 1.529 19 W CB -0.046 29.425 29.460 0.018 0.000 1.115 19 W HN -0.094 nan 8.180 nan 0.000 0.659 20 E N 1.721 122.080 120.200 0.265 0.000 2.136 20 E HA -0.243 4.108 4.350 0.001 0.000 0.208 20 E C -0.605 176.006 176.600 0.019 0.000 1.035 20 E CA 1.965 58.476 56.400 0.185 0.000 0.838 20 E CB -1.367 28.481 29.700 0.246 0.000 0.748 20 E HN 0.048 nan 8.360 nan 0.000 0.459 21 P HA -0.067 nan 4.420 nan 0.000 0.236 21 P C 0.913 178.164 177.300 -0.082 0.000 1.172 21 P CA 0.583 63.683 63.100 -0.000 0.000 0.759 21 P CB 0.245 32.005 31.700 0.100 0.000 0.843 22 V N -1.930 117.876 119.914 -0.180 0.000 3.570 22 V HA 0.052 4.172 4.120 0.001 0.000 0.257 22 V C 1.717 177.720 176.094 -0.152 0.000 1.272 22 V CA 0.572 62.772 62.300 -0.167 0.000 1.079 22 V CB -0.358 31.314 31.823 -0.252 0.000 0.829 22 V HN -0.056 nan 8.190 nan 0.000 0.454 23 M N -0.344 119.117 119.600 -0.232 0.000 2.254 23 M HA -0.031 4.450 4.480 0.001 0.000 0.265 23 M C 2.389 178.563 176.300 -0.210 0.000 1.066 23 M CA 1.733 56.843 55.300 -0.316 0.000 1.123 23 M CB -1.485 30.753 32.600 -0.604 0.000 1.388 23 M HN 0.440 nan 8.290 nan 0.000 0.425 24 S N 0.525 116.134 115.700 -0.152 0.000 2.353 24 S HA -0.203 4.268 4.470 0.001 0.000 0.222 24 S C 1.930 176.428 174.600 -0.170 0.000 1.035 24 S CA 1.482 59.608 58.200 -0.124 0.000 1.025 24 S CB -0.066 63.082 63.200 -0.087 0.000 0.902 24 S HN 0.560 nan 8.310 nan 0.000 0.440 25 Q N -0.134 119.539 119.800 -0.211 0.000 2.124 25 Q HA -0.085 4.256 4.340 0.001 0.000 0.202 25 Q C 2.217 177.974 176.000 -0.404 0.000 0.977 25 Q CA 1.382 56.950 55.803 -0.392 0.000 0.850 25 Q CB -0.341 28.175 28.738 -0.369 0.000 0.901 25 Q HN 0.506 nan 8.270 nan 0.000 0.429 26 L N 0.384 121.518 121.223 -0.149 0.000 2.012 26 L HA -0.159 4.181 4.340 0.001 0.000 0.210 26 L C 2.124 179.001 176.870 0.011 0.000 1.073 26 L CA 1.597 56.448 54.840 0.017 0.000 0.748 26 L CB -0.886 41.148 42.059 -0.042 0.000 0.891 26 L HN -0.015 nan 8.230 nan 0.000 0.431 27 V N 0.235 120.094 119.914 -0.092 0.000 2.282 27 V HA -0.330 3.791 4.120 0.001 0.000 0.249 27 V C 2.620 178.710 176.094 -0.007 0.000 1.057 27 V CA 2.174 64.438 62.300 -0.061 0.000 1.032 27 V CB -0.705 31.060 31.823 -0.098 0.000 0.645 27 V HN 0.529 nan 8.190 nan 0.000 0.447 28 E N -0.582 119.573 120.200 -0.076 0.000 2.058 28 E HA -0.220 4.130 4.350 0.001 0.000 0.194 28 E C 2.181 178.822 176.600 0.068 0.000 0.997 28 E CA 1.541 57.902 56.400 -0.065 0.000 0.801 28 E CB -0.240 29.343 29.700 -0.195 0.000 0.746 28 E HN 0.547 nan 8.360 nan 0.000 0.450 29 F N -0.184 119.796 119.950 0.051 0.000 2.134 29 F HA -0.173 4.354 4.527 0.001 0.000 0.299 29 F C 2.293 178.133 175.800 0.067 0.000 1.097 29 F CA 0.798 58.834 58.000 0.060 0.000 1.264 29 F CB -1.001 38.053 39.000 0.090 0.000 1.001 29 F HN 0.089 nan 8.300 nan 0.000 0.479 30 Y N 1.133 121.530 120.300 0.162 0.000 2.263 30 Y HA -0.154 4.397 4.550 0.001 0.000 0.292 30 Y C 2.171 178.087 175.900 0.027 0.000 1.130 30 Y CA 1.359 59.495 58.100 0.062 0.000 1.179 30 Y CB -0.586 37.911 38.460 0.062 0.000 0.998 30 Y HN -0.070 nan 8.280 nan 0.000 0.532 31 N N 0.709 119.428 118.700 0.032 0.000 2.223 31 N HA -0.182 4.559 4.740 0.001 0.000 0.185 31 N C 1.440 176.974 175.510 0.041 0.000 1.016 31 N CA 1.728 54.779 53.050 0.002 0.000 0.863 31 N CB -0.450 38.064 38.487 0.045 0.000 0.983 31 N HN 0.744 nan 8.380 nan 0.000 0.429 32 E N -0.362 119.882 120.200 0.072 0.000 2.489 32 E HA 0.063 4.414 4.350 0.001 0.000 0.193 32 E C 0.808 177.496 176.600 0.147 0.000 1.057 32 E CA 0.343 56.819 56.400 0.127 0.000 0.866 32 E CB 0.291 30.069 29.700 0.131 0.000 0.916 32 E HN 0.017 nan 8.360 nan 0.000 0.500 33 V N -0.042 119.874 119.914 0.003 0.000 3.368 33 V HA 0.176 4.296 4.120 0.001 0.000 0.255 33 V C 2.031 177.980 176.094 -0.241 0.000 1.466 33 V CA 0.660 62.929 62.300 -0.051 0.000 1.095 33 V CB 0.772 32.483 31.823 -0.187 0.000 0.899 33 V HN 0.368 nan 8.190 nan 0.000 0.440 34 A N 1.395 123.917 122.820 -0.496 0.000 1.948 34 A HA -0.249 4.072 4.320 0.001 0.000 0.220 34 A C 2.458 179.829 177.584 -0.356 0.000 1.177 34 A CA 2.686 54.328 52.037 -0.658 0.000 0.636 34 A CB -0.668 17.812 19.000 -0.866 0.000 0.815 34 A HN 0.729 nan 8.150 nan 0.000 0.449 35 S N -1.413 114.134 115.700 -0.256 0.000 2.353 35 S HA -0.230 4.240 4.470 0.001 0.000 0.222 35 S C 1.864 176.249 174.600 -0.359 0.000 1.035 35 S CA 1.237 59.251 58.200 -0.310 0.000 1.025 35 S CB -0.910 62.035 63.200 -0.424 0.000 0.902 35 S HN 0.718 nan 8.310 nan 0.000 0.440 36 W N 0.744 121.818 121.300 -0.377 0.000 2.468 36 W HA 0.141 4.801 4.660 0.000 0.000 0.262 36 W C 2.025 178.006 176.519 -0.895 0.000 1.241 36 W CA 0.277 57.310 57.345 -0.519 0.000 1.232 36 W CB -0.419 28.769 29.460 -0.454 0.000 1.124 36 W HN 0.406 nan 8.180 nan 0.000 0.597 37 L N -0.577 120.255 121.223 -0.651 0.000 2.253 37 L HA 0.096 4.437 4.340 0.001 0.000 0.205 37 L C 1.960 178.632 176.870 -0.329 0.000 1.078 37 L CA 1.373 55.728 54.840 -0.808 0.000 0.805 37 L CB -0.606 40.993 42.059 -0.766 0.000 0.963 37 L HN -0.246 nan 8.230 nan 0.000 0.459 38 L N -0.624 120.489 121.223 -0.185 0.000 2.599 38 L HA 0.076 4.416 4.340 0.001 0.000 0.230 38 L C 2.358 179.201 176.870 -0.046 0.000 1.141 38 L CA 0.191 55.010 54.840 -0.036 0.000 0.877 38 L CB -0.444 41.592 42.059 -0.039 0.000 1.009 38 L HN 0.224 nan 8.230 nan 0.000 0.447 39 R N 0.276 120.718 120.500 -0.097 0.000 2.120 39 R HA -0.078 4.263 4.340 0.001 0.000 0.234 39 R C 0.007 176.307 176.300 -0.000 0.000 1.123 39 R CA 0.973 57.032 56.100 -0.068 0.000 0.975 39 R CB 0.200 30.442 30.300 -0.096 0.000 0.866 39 R HN 0.305 nan 8.270 nan 0.000 0.446 40 D N 0.270 120.702 120.400 0.053 0.000 2.272 40 D HA 0.110 4.750 4.640 0.001 0.000 0.247 40 D C -0.776 175.587 176.300 0.105 0.000 0.990 40 D CA -0.439 53.616 54.000 0.092 0.000 0.931 40 D CB 1.267 42.159 40.800 0.153 0.000 1.195 40 D HN 0.083 nan 8.370 nan 0.000 0.477 41 E N 0.657 120.904 120.200 0.078 0.000 2.351 41 E HA 0.170 4.520 4.350 0.001 0.000 0.266 41 E C 0.164 176.827 176.600 0.105 0.000 1.031 41 E CA 0.155 56.600 56.400 0.076 0.000 0.911 41 E CB 0.531 30.258 29.700 0.046 0.000 0.986 41 E HN 0.359 nan 8.360 nan 0.000 0.446 42 T N -0.244 114.401 114.554 0.152 0.000 2.948 42 T HA 0.482 4.833 4.350 0.001 0.000 0.285 42 T C -0.054 174.740 174.700 0.157 0.000 1.019 42 T CA -0.969 61.257 62.100 0.210 0.000 1.013 42 T CB 1.833 70.966 68.868 0.442 0.000 1.117 42 T HN 0.203 nan 8.240 nan 0.000 0.533 43 S N 2.350 118.140 115.700 0.149 0.000 2.659 43 S HA 0.603 5.074 4.470 0.001 0.000 0.312 43 S C -2.673 172.002 174.600 0.124 0.000 1.114 43 S CA -1.545 56.724 58.200 0.114 0.000 1.063 43 S CB 1.024 64.265 63.200 0.069 0.000 0.996 43 S HN 0.672 nan 8.310 nan 0.000 0.478 44 P HA 0.391 nan 4.420 nan 0.000 0.302 44 P C 0.085 177.466 177.300 0.135 0.000 1.307 44 P CA -0.846 62.325 63.100 0.118 0.000 0.754 44 P CB 0.276 32.015 31.700 0.064 0.000 1.298 45 I N -4.061 116.505 120.570 -0.007 0.000 2.836 45 I HA 0.162 4.333 4.170 0.001 0.000 0.285 45 I C -1.680 174.135 176.117 -0.503 0.000 1.174 45 I CA -1.941 59.276 61.300 -0.139 0.000 1.405 45 I CB -0.548 37.395 38.000 -0.095 0.000 1.385 45 I HN 0.092 nan 8.210 nan 0.000 0.594 46 P HA -0.196 nan 4.420 nan 0.000 0.217 46 P C 0.730 177.580 177.300 -0.750 0.000 1.148 46 P CA 1.552 63.793 63.100 -1.432 0.000 0.834 46 P CB -0.053 31.279 31.700 -0.614 0.000 0.783 47 D N -1.185 119.006 120.400 -0.348 0.000 2.371 47 D HA -0.073 4.567 4.640 0.001 0.000 0.221 47 D C 1.291 177.535 176.300 -0.093 0.000 0.986 47 D CA 0.836 54.753 54.000 -0.138 0.000 0.899 47 D CB 0.110 40.871 40.800 -0.065 0.000 0.902 47 D HN 0.266 nan 8.370 nan 0.000 0.530 48 K N -0.308 120.000 120.400 -0.153 0.000 2.402 48 K HA 0.077 4.397 4.320 0.001 0.000 0.204 48 K C 1.456 178.041 176.600 -0.024 0.000 1.056 48 K CA -0.301 55.951 56.287 -0.057 0.000 1.069 48 K CB 0.146 32.623 32.500 -0.039 0.000 0.888 48 K HN 0.001 nan 8.250 nan 0.000 0.546 49 F N 0.926 120.747 119.950 -0.216 0.000 2.087 49 F HA -0.181 4.346 4.527 0.000 0.000 0.299 49 F C 1.520 176.881 175.800 -0.732 0.000 1.100 49 F CA 1.387 59.056 58.000 -0.552 0.000 1.226 49 F CB -0.649 37.878 39.000 -0.789 0.000 0.983 49 F HN -0.070 nan 8.300 nan 0.000 0.479 50 F N -0.714 119.264 119.950 0.047 0.000 2.654 50 F HA 0.251 4.778 4.527 0.000 0.000 0.303 50 F C 1.875 177.625 175.800 -0.083 0.000 1.099 50 F CA -0.371 57.581 58.000 -0.081 0.000 1.270 50 F CB -0.919 38.030 39.000 -0.085 0.000 1.024 50 F HN -0.101 nan 8.300 nan 0.000 0.548 51 I N -1.705 118.903 120.570 0.064 0.000 2.700 51 I HA -0.188 3.983 4.170 0.001 0.000 0.261 51 I C 2.100 178.249 176.117 0.053 0.000 1.219 51 I CA 1.286 62.621 61.300 0.057 0.000 1.463 51 I CB -0.246 37.778 38.000 0.041 0.000 1.092 51 I HN 0.067 nan 8.210 nan 0.000 0.452 52 Q N 1.383 121.197 119.800 0.023 0.000 2.435 52 Q HA 0.128 4.468 4.340 0.001 0.000 0.207 52 Q C 1.848 177.920 176.000 0.120 0.000 0.956 52 Q CA 0.961 56.829 55.803 0.108 0.000 0.917 52 Q CB -0.277 28.522 28.738 0.102 0.000 0.997 52 Q HN 0.676 nan 8.270 nan 0.000 0.497 53 L N -0.372 120.792 121.223 -0.098 0.000 2.465 53 L HA -0.041 4.299 4.340 0.001 0.000 0.224 53 L C 1.586 178.429 176.870 -0.045 0.000 1.145 53 L CA 0.703 55.230 54.840 -0.522 0.000 0.834 53 L CB -0.142 41.588 42.059 -0.549 0.000 0.944 53 L HN 0.091 nan 8.230 nan 0.000 0.451 54 K N -0.411 120.065 120.400 0.126 0.000 2.486 54 K HA -0.004 4.317 4.320 0.001 0.000 0.194 54 K C 0.431 177.199 176.600 0.280 0.000 1.033 54 K CA 0.138 56.556 56.287 0.217 0.000 1.004 54 K CB 0.167 32.754 32.500 0.144 0.000 0.798 54 K HN 0.233 nan 8.250 nan 0.000 0.495 55 Q N 1.173 121.166 119.800 0.321 0.000 2.314 55 Q HA 0.175 4.515 4.340 0.001 0.000 0.258 55 Q C -2.400 173.702 176.000 0.170 0.000 0.954 55 Q CA -2.158 53.793 55.803 0.247 0.000 0.890 55 Q CB 0.771 29.672 28.738 0.271 0.000 1.210 55 Q HN 0.003 nan 8.270 nan 0.000 0.410 56 P HA 0.095 nan 4.420 nan 0.000 0.272 56 P C 0.166 177.243 177.300 -0.373 0.000 1.230 56 P CA 0.052 62.761 63.100 -0.651 0.000 0.788 56 P CB 0.710 32.034 31.700 -0.627 0.000 0.949 57 L N 1.062 121.987 121.223 -0.498 0.000 2.685 57 L HA 0.204 4.544 4.340 0.001 0.000 0.235 57 L C 2.124 178.776 176.870 -0.363 0.000 1.070 57 L CA 0.179 54.661 54.840 -0.596 0.000 0.888 57 L CB -0.141 41.164 42.059 -1.257 0.000 1.203 57 L HN 0.315 nan 8.230 nan 0.000 0.499 58 R N 0.342 120.719 120.500 -0.205 0.000 2.313 58 R HA 0.012 4.352 4.340 0.001 0.000 0.199 58 R C 0.822 177.094 176.300 -0.047 0.000 0.958 58 R CA 0.917 57.014 56.100 -0.005 0.000 1.047 58 R CB -0.492 29.840 30.300 0.054 0.000 0.955 58 R HN 0.339 nan 8.270 nan 0.000 0.481 59 N N 0.567 119.212 118.700 -0.093 0.000 2.230 59 N HA 0.029 4.770 4.740 0.001 0.000 0.202 59 N C -0.620 174.838 175.510 -0.086 0.000 1.119 59 N CA -0.162 52.841 53.050 -0.079 0.000 0.851 59 N CB 0.405 38.846 38.487 -0.076 0.000 0.990 59 N HN -0.035 nan 8.380 nan 0.000 0.497 60 K N 1.094 121.436 120.400 -0.096 0.000 2.159 60 K HA 0.310 4.630 4.320 0.001 0.000 0.266 60 K C 0.866 177.423 176.600 -0.071 0.000 0.975 60 K CA -0.349 55.884 56.287 -0.090 0.000 0.865 60 K CB 2.194 34.631 32.500 -0.106 0.000 1.087 60 K HN 0.366 nan 8.250 nan 0.000 0.446 61 R N -0.384 120.073 120.500 -0.072 0.000 2.517 61 R HA 0.241 4.581 4.340 0.001 0.000 0.265 61 R C -0.076 176.197 176.300 -0.045 0.000 0.921 61 R CA -0.202 55.861 56.100 -0.061 0.000 1.054 61 R CB 0.503 30.760 30.300 -0.071 0.000 1.340 61 R HN 0.138 nan 8.270 nan 0.000 0.551 62 V N 1.653 121.543 119.914 -0.040 0.000 2.638 62 V HA 0.324 4.445 4.120 0.001 0.000 0.306 62 V C -0.888 175.237 176.094 0.052 0.000 1.052 62 V CA -1.184 61.126 62.300 0.015 0.000 0.885 62 V CB 1.970 33.810 31.823 0.028 0.000 0.999 62 V HN 0.307 nan 8.190 nan 0.000 0.424 63 C N 5.901 125.252 119.300 0.085 0.000 2.298 63 C HA 0.773 5.233 4.460 0.001 0.000 0.323 63 C C -0.131 174.980 174.990 0.201 0.000 1.284 63 C CA -0.226 58.867 59.018 0.126 0.000 1.577 63 C CB 0.318 28.097 27.740 0.065 0.000 2.249 63 C HN 0.715 nan 8.230 nan 0.000 0.497 64 V N 6.560 126.626 119.914 0.253 0.000 2.350 64 V HA 0.365 4.486 4.120 0.001 0.000 0.276 64 V C 0.298 176.585 176.094 0.323 0.000 1.028 64 V CA -0.324 62.118 62.300 0.237 0.000 0.860 64 V CB 0.859 32.784 31.823 0.169 0.000 0.990 64 V HN 1.006 nan 8.190 nan 0.000 0.453 65 C N 5.060 124.506 119.300 0.243 0.000 2.319 65 C HA 0.864 5.324 4.460 0.001 0.000 0.323 65 C C 0.834 176.092 174.990 0.446 0.000 1.277 65 C CA -0.248 59.000 59.018 0.384 0.000 1.517 65 C CB 0.005 27.933 27.740 0.313 0.000 2.206 65 C HN 1.033 nan 8.230 nan 0.000 0.486 66 G N 3.771 112.817 108.800 0.410 0.000 2.491 66 G HA2 0.486 4.446 3.960 0.001 0.000 0.327 66 G HA3 0.486 4.446 3.960 0.001 0.000 0.327 66 G C 0.493 175.432 174.900 0.065 0.000 1.189 66 G CA -0.475 44.746 45.100 0.201 0.000 0.956 66 G HN 0.736 nan 8.290 nan 0.000 0.491 67 I N -0.331 120.126 120.570 -0.189 0.000 2.286 67 I HA 0.127 4.297 4.170 0.001 0.000 0.245 67 I C 0.521 176.494 176.117 -0.240 0.000 1.104 67 I CA 1.298 62.329 61.300 -0.448 0.000 1.397 67 I CB -0.172 37.505 38.000 -0.538 0.000 1.072 67 I HN 0.693 nan 8.210 nan 0.000 0.417 68 D N -2.467 117.811 120.400 -0.204 0.000 2.713 68 D HA 0.361 5.001 4.640 0.001 0.000 0.306 68 D C -2.910 173.195 176.300 -0.324 0.000 1.299 68 D CA -1.591 52.283 54.000 -0.211 0.000 0.823 68 D CB 0.022 40.815 40.800 -0.011 0.000 1.353 68 D HN -0.254 nan 8.370 nan 0.000 0.447 69 P HA 0.172 nan 4.420 nan 0.000 0.274 69 P C -0.476 176.666 177.300 -0.264 0.000 1.260 69 P CA -0.157 62.726 63.100 -0.362 0.000 0.793 69 P CB 0.024 31.589 31.700 -0.224 0.000 1.048 70 Y N 0.486 120.719 120.300 -0.112 0.000 2.702 70 Y HA -0.007 4.543 4.550 0.001 0.000 0.336 70 Y C -0.719 175.155 175.900 -0.044 0.000 1.235 70 Y CA -1.132 56.932 58.100 -0.060 0.000 1.492 70 Y CB -1.075 37.363 38.460 -0.037 0.000 1.308 70 Y HN 0.428 nan 8.280 nan 0.000 0.589 71 P HA -0.166 nan 4.420 nan 0.000 0.218 71 P C -0.446 176.888 177.300 0.056 0.000 1.148 71 P CA 1.659 64.794 63.100 0.057 0.000 0.822 71 P CB 0.481 32.206 31.700 0.041 0.000 0.784 72 K N -0.603 119.843 120.400 0.078 0.000 2.426 72 K HA 0.219 4.539 4.320 0.001 0.000 0.251 72 K C -0.276 176.364 176.600 0.067 0.000 0.941 72 K CA -0.746 55.572 56.287 0.052 0.000 0.808 72 K CB 1.827 34.338 32.500 0.019 0.000 1.265 72 K HN -0.211 nan 8.250 nan 0.000 0.432 73 D N -0.140 120.293 120.400 0.056 0.000 3.090 73 D HA -0.127 4.513 4.640 0.001 0.000 0.215 73 D C 0.246 176.612 176.300 0.109 0.000 1.140 73 D CA 1.182 55.214 54.000 0.052 0.000 0.937 73 D CB -1.412 39.389 40.800 0.002 0.000 1.108 73 D HN 0.855 nan 8.370 nan 0.000 0.420 74 G N 0.558 109.446 108.800 0.145 0.000 2.432 74 G HA2 0.266 4.227 3.960 0.001 0.000 0.239 74 G HA3 0.266 4.227 3.960 0.001 0.000 0.239 74 G C 1.221 176.173 174.900 0.087 0.000 1.291 74 G CA 0.695 45.885 45.100 0.150 0.000 0.863 74 G HN 0.229 nan 8.290 nan 0.000 0.560 75 T N -1.538 113.062 114.554 0.076 0.000 3.022 75 T HA 0.382 4.732 4.350 0.001 0.000 0.250 75 T C 1.802 176.511 174.700 0.015 0.000 1.060 75 T CA 0.894 63.025 62.100 0.051 0.000 1.013 75 T CB 0.385 69.297 68.868 0.073 0.000 0.982 75 T HN 2.007 nan 8.240 nan 0.000 0.508 76 G N 0.747 109.534 108.800 -0.022 0.000 2.234 76 G HA2 -0.212 3.748 3.960 0.001 0.000 0.235 76 G HA3 -0.212 3.748 3.960 0.001 0.000 0.235 76 G C 0.016 174.866 174.900 -0.083 0.000 0.997 76 G CA -0.102 44.961 45.100 -0.063 0.000 0.623 76 G HN 0.703 nan 8.290 nan 0.000 0.514 77 V N 2.977 122.871 119.914 -0.032 0.000 2.350 77 V HA 0.464 4.584 4.120 0.001 0.000 0.276 77 V C -1.834 174.244 176.094 -0.026 0.000 1.028 77 V CA -1.648 60.651 62.300 -0.001 0.000 0.860 77 V CB 1.571 33.428 31.823 0.058 0.000 0.990 77 V HN 0.099 nan 8.190 nan 0.000 0.453 78 P HA 0.120 nan 4.420 nan 0.000 0.262 78 P C 0.202 177.530 177.300 0.048 0.000 1.182 78 P CA 0.547 63.531 63.100 -0.194 0.000 0.761 78 P CB -0.007 31.639 31.700 -0.090 0.000 0.795 79 F N -0.967 118.896 119.950 -0.144 0.000 2.590 79 F HA -0.242 4.285 4.527 0.000 0.000 0.471 79 F C 0.935 176.904 175.800 0.282 0.000 0.551 79 F CA 1.019 59.025 58.000 0.010 0.000 1.228 79 F CB -1.660 37.386 39.000 0.077 0.000 1.862 79 F HN 0.325 nan 8.300 nan 0.000 0.271 80 E N 1.619 122.031 120.200 0.353 0.000 2.366 80 E HA 0.281 4.631 4.350 0.001 0.000 0.266 80 E C -0.068 176.742 176.600 0.351 0.000 1.015 80 E CA 0.458 57.044 56.400 0.311 0.000 0.906 80 E CB 0.766 30.580 29.700 0.189 0.000 0.979 80 E HN 0.147 nan 8.360 nan 0.000 0.443 81 S N 5.366 121.240 115.700 0.290 0.000 2.653 81 S HA 0.315 4.785 4.470 0.001 0.000 0.272 81 S C -2.017 172.700 174.600 0.194 0.000 1.221 81 S CA -1.630 56.677 58.200 0.179 0.000 1.149 81 S CB 1.090 64.337 63.200 0.079 0.000 1.029 81 S HN 0.440 nan 8.310 nan 0.000 0.481 82 P HA -0.122 nan 4.420 nan 0.000 0.216 82 P C 0.640 178.019 177.300 0.132 0.000 1.150 82 P CA 1.321 64.493 63.100 0.119 0.000 0.843 82 P CB -0.122 31.629 31.700 0.084 0.000 0.787 83 N N -2.445 116.330 118.700 0.125 0.000 2.270 83 N HA 0.006 4.747 4.740 0.001 0.000 0.198 83 N C -0.123 175.521 175.510 0.223 0.000 1.117 83 N CA -0.438 52.694 53.050 0.136 0.000 0.845 83 N CB -0.610 37.924 38.487 0.079 0.000 0.980 83 N HN -0.187 nan 8.380 nan 0.000 0.486 84 F N 1.656 121.635 119.950 0.048 0.000 2.891 84 F HA -0.269 4.259 4.527 0.001 0.000 0.272 84 F C 0.412 176.235 175.800 0.038 0.000 1.004 84 F CA 0.802 58.843 58.000 0.068 0.000 0.938 84 F CB -1.589 37.477 39.000 0.110 0.000 0.939 84 F HN 0.410 nan 8.300 nan 0.000 0.833 85 T N -2.481 112.000 114.554 -0.121 0.000 2.955 85 T HA 0.206 4.557 4.350 0.001 0.000 0.251 85 T C 0.647 175.204 174.700 -0.240 0.000 1.002 85 T CA -0.334 61.666 62.100 -0.166 0.000 0.970 85 T CB 0.253 69.069 68.868 -0.087 0.000 1.091 85 T HN 0.129 nan 8.240 nan 0.000 0.495 86 K N 2.544 122.762 120.400 -0.302 0.000 2.368 86 K HA 0.274 4.595 4.320 0.001 0.000 0.282 86 K C 0.670 177.138 176.600 -0.220 0.000 1.035 86 K CA -0.062 56.008 56.287 -0.361 0.000 0.973 86 K CB 1.400 33.435 32.500 -0.776 0.000 0.957 86 K HN 0.237 nan 8.250 nan 0.000 0.474 87 K N 0.954 121.286 120.400 -0.113 0.000 2.097 87 K HA -0.115 4.206 4.320 0.001 0.000 0.206 87 K C 1.929 178.544 176.600 0.025 0.000 1.049 87 K CA 1.258 57.520 56.287 -0.042 0.000 0.933 87 K CB -0.119 32.394 32.500 0.021 0.000 0.717 87 K HN 0.354 nan 8.250 nan 0.000 0.442 88 S N 0.861 116.646 115.700 0.141 0.000 2.348 88 S HA -0.111 4.359 4.470 0.001 0.000 0.221 88 S C 1.931 176.633 174.600 0.170 0.000 1.033 88 S CA 1.241 59.562 58.200 0.202 0.000 1.010 88 S CB -0.293 63.139 63.200 0.387 0.000 0.891 88 S HN 0.210 nan 8.310 nan 0.000 0.442 89 I N 1.552 122.269 120.570 0.246 0.000 2.546 89 I HA -0.052 4.119 4.170 0.001 0.000 0.255 89 I C 1.851 178.055 176.117 0.145 0.000 1.163 89 I CA 1.253 62.704 61.300 0.251 0.000 1.457 89 I CB -0.189 38.063 38.000 0.421 0.000 1.092 89 I HN 0.097 nan 8.210 nan 0.000 0.434 90 K N 0.034 120.363 120.400 -0.118 0.000 2.097 90 K HA -0.122 4.198 4.320 0.001 0.000 0.205 90 K C 1.941 178.544 176.600 0.005 0.000 1.050 90 K CA 1.142 57.296 56.287 -0.222 0.000 0.938 90 K CB -0.070 32.168 32.500 -0.438 0.000 0.718 90 K HN 0.241 nan 8.250 nan 0.000 0.442 91 E N 0.703 120.889 120.200 -0.022 0.000 2.107 91 E HA -0.084 4.267 4.350 0.001 0.000 0.191 91 E C 2.030 178.563 176.600 -0.112 0.000 0.982 91 E CA 0.796 57.173 56.400 -0.038 0.000 0.809 91 E CB -0.016 29.674 29.700 -0.017 0.000 0.756 91 E HN 0.329 nan 8.360 nan 0.000 0.459 92 I N 1.181 121.671 120.570 -0.132 0.000 2.179 92 I HA -0.248 3.922 4.170 0.001 0.000 0.242 92 I C 2.475 178.311 176.117 -0.468 0.000 1.088 92 I CA 1.133 62.270 61.300 -0.271 0.000 1.357 92 I CB -0.328 37.522 38.000 -0.250 0.000 1.051 92 I HN -0.012 nan 8.210 nan 0.000 0.409 93 A N -0.086 122.453 122.820 -0.468 0.000 1.978 93 A HA -0.195 4.126 4.320 0.001 0.000 0.220 93 A C 2.464 179.914 177.584 -0.223 0.000 1.170 93 A CA 2.181 53.821 52.037 -0.661 0.000 0.636 93 A CB -0.635 18.282 19.000 -0.137 0.000 0.810 93 A HN 0.397 nan 8.150 nan 0.000 0.448 94 S N -0.230 115.446 115.700 -0.040 0.000 2.387 94 S HA -0.086 4.385 4.470 0.001 0.000 0.226 94 S C 2.292 176.823 174.600 -0.116 0.000 1.026 94 S CA 1.260 59.477 58.200 0.029 0.000 0.972 94 S CB -0.237 62.982 63.200 0.031 0.000 0.814 94 S HN 0.632 nan 8.310 nan 0.000 0.477 95 S N 1.597 117.155 115.700 -0.237 0.000 2.356 95 S HA -0.031 4.439 4.470 0.001 0.000 0.223 95 S C 1.798 176.260 174.600 -0.230 0.000 1.032 95 S CA 0.970 58.998 58.200 -0.287 0.000 1.005 95 S CB -0.314 62.692 63.200 -0.322 0.000 0.867 95 S HN 0.348 nan 8.310 nan 0.000 0.449 96 I N 1.338 121.743 120.570 -0.274 0.000 2.252 96 I HA -0.070 4.100 4.170 0.001 0.000 0.245 96 I C 2.613 178.798 176.117 0.114 0.000 1.102 96 I CA 1.022 62.218 61.300 -0.174 0.000 1.385 96 I CB -1.742 36.010 38.000 -0.414 0.000 1.064 96 I HN 0.301 nan 8.210 nan 0.000 0.414 97 S N 0.835 116.650 115.700 0.191 0.000 2.387 97 S HA -0.211 4.260 4.470 0.001 0.000 0.230 97 S C 2.224 176.886 174.600 0.103 0.000 1.035 97 S CA 1.452 59.773 58.200 0.201 0.000 1.014 97 S CB -0.117 63.231 63.200 0.246 0.000 0.836 97 S HN 0.386 nan 8.310 nan 0.000 0.466 98 R N -0.205 120.320 120.500 0.042 0.000 2.119 98 R HA 0.196 4.537 4.340 0.001 0.000 0.222 98 R C 2.254 178.562 176.300 0.013 0.000 1.088 98 R CA 1.100 57.211 56.100 0.019 0.000 0.984 98 R CB -0.204 30.073 30.300 -0.040 0.000 0.884 98 R HN 0.428 nan 8.270 nan 0.000 0.447 99 L N -0.395 120.826 121.223 -0.004 0.000 2.209 99 L HA -0.049 4.292 4.340 0.001 0.000 0.207 99 L C 2.317 179.221 176.870 0.055 0.000 1.094 99 L CA 1.349 56.191 54.840 0.003 0.000 0.790 99 L CB -0.283 41.747 42.059 -0.047 0.000 0.932 99 L HN 0.309 nan 8.230 nan 0.000 0.447 100 T N -4.645 109.967 114.554 0.098 0.000 3.040 100 T HA 0.218 4.569 4.350 0.001 0.000 0.252 100 T C 1.516 176.268 174.700 0.086 0.000 1.064 100 T CA 0.599 62.775 62.100 0.127 0.000 1.110 100 T CB 0.662 69.665 68.868 0.225 0.000 0.921 100 T HN 0.381 nan 8.240 nan 0.000 0.480 101 G N 0.890 109.731 108.800 0.069 0.000 2.157 101 G HA2 -0.210 3.750 3.960 0.001 0.000 0.239 101 G HA3 -0.210 3.750 3.960 0.001 0.000 0.239 101 G C 0.047 174.961 174.900 0.024 0.000 0.982 101 G CA -0.086 45.042 45.100 0.046 0.000 0.650 101 G HN 0.700 nan 8.290 nan 0.000 0.527 102 V N 2.534 122.442 119.914 -0.009 0.000 2.439 102 V HA 0.530 4.650 4.120 0.001 0.000 0.271 102 V C 0.945 176.994 176.094 -0.075 0.000 1.040 102 V CA 0.396 62.621 62.300 -0.126 0.000 1.002 102 V CB 0.544 32.117 31.823 -0.417 0.000 1.000 102 V HN 0.536 nan 8.190 nan 0.000 0.477 103 I N 1.617 122.200 120.570 0.022 0.000 2.797 103 I HA 0.779 4.950 4.170 0.001 0.000 0.307 103 I C -0.948 175.234 176.117 0.108 0.000 1.033 103 I CA -1.028 60.335 61.300 0.106 0.000 1.071 103 I CB 2.074 40.107 38.000 0.055 0.000 1.255 103 I HN 0.468 nan 8.210 nan 0.000 0.445 104 D N 3.287 123.699 120.400 0.019 0.000 4.736 104 D HA -0.150 4.491 4.640 0.001 0.000 0.234 104 D C -1.560 174.836 176.300 0.160 0.000 1.210 104 D CA 1.240 55.227 54.000 -0.022 0.000 1.126 104 D CB -0.959 39.854 40.800 0.022 0.000 0.669 104 D HN 0.796 nan 8.370 nan 0.000 0.319 105 Y N -1.400 118.925 120.300 0.041 0.000 2.558 105 Y HA 0.541 5.092 4.550 0.001 0.000 0.333 105 Y C 0.424 176.285 175.900 -0.065 0.000 1.125 105 Y CA -1.236 56.854 58.100 -0.017 0.000 1.039 105 Y CB 0.886 39.255 38.460 -0.151 0.000 1.331 105 Y HN -0.163 nan 8.280 nan 0.000 0.456 106 K N 1.539 121.959 120.400 0.033 0.000 2.314 106 K HA 0.452 4.772 4.320 0.001 0.000 0.198 106 K C 0.469 176.928 176.600 -0.235 0.000 1.045 106 K CA 0.838 57.100 56.287 -0.040 0.000 0.988 106 K CB 0.595 33.101 32.500 0.011 0.000 0.783 106 K HN 1.021 nan 8.250 nan 0.000 0.484 107 G N -0.404 108.175 108.800 -0.369 0.000 2.561 107 G HA2 0.436 4.396 3.960 0.001 0.000 0.310 107 G HA3 0.436 4.396 3.960 0.001 0.000 0.310 107 G C -2.111 172.493 174.900 -0.493 0.000 1.292 107 G CA -0.593 43.956 45.100 -0.918 0.000 0.811 107 G HN 0.018 nan 8.290 nan 0.000 0.482 108 Y N 0.316 120.347 120.300 -0.448 0.000 2.474 108 Y HA 0.647 5.198 4.550 0.002 0.000 0.326 108 Y C -1.604 174.277 175.900 -0.032 0.000 1.160 108 Y CA -1.012 56.949 58.100 -0.233 0.000 1.056 108 Y CB 2.434 40.759 38.460 -0.224 0.000 1.330 108 Y HN 0.676 nan 8.280 nan 0.000 0.447 109 N N 5.055 123.451 118.700 -0.507 0.000 2.454 109 N HA 0.311 5.052 4.740 0.001 0.000 0.291 109 N C -0.599 174.687 175.510 -0.374 0.000 1.079 109 N CA -0.474 52.436 53.050 -0.233 0.000 0.893 109 N CB 1.744 40.162 38.487 -0.115 0.000 1.512 109 N HN 0.871 nan 8.380 nan 0.000 0.497 110 L N 2.187 123.352 121.223 -0.096 0.000 2.478 110 L HA 0.102 4.442 4.340 0.001 0.000 0.223 110 L C 1.315 178.187 176.870 0.005 0.000 1.140 110 L CA 0.481 55.310 54.840 -0.018 0.000 0.842 110 L CB -0.095 42.023 42.059 0.098 0.000 0.953 110 L HN 0.506 nan 8.230 nan 0.000 0.452 111 N N 0.553 119.259 118.700 0.011 0.000 2.398 111 N HA -0.005 4.735 4.740 0.001 0.000 0.188 111 N C 1.121 176.624 175.510 -0.012 0.000 1.122 111 N CA 0.359 53.431 53.050 0.036 0.000 0.866 111 N CB 0.236 38.766 38.487 0.072 0.000 0.970 111 N HN 0.464 nan 8.380 nan 0.000 0.462 112 I N -2.820 117.706 120.570 -0.074 0.000 3.856 112 I HA 0.431 4.601 4.170 0.001 0.000 0.330 112 I C -0.729 175.321 176.117 -0.111 0.000 1.546 112 I CA -0.346 60.904 61.300 -0.083 0.000 1.132 112 I CB 0.164 38.110 38.000 -0.090 0.000 1.157 112 I HN -0.201 nan 8.210 nan 0.000 0.440 113 I N 2.254 122.752 120.570 -0.120 0.000 2.336 113 I HA 0.296 4.467 4.170 0.001 0.000 0.292 113 I C -0.333 175.701 176.117 -0.137 0.000 0.991 113 I CA -0.542 60.669 61.300 -0.148 0.000 1.227 113 I CB 0.917 38.806 38.000 -0.185 0.000 1.366 113 I HN 0.056 nan 8.210 nan 0.000 0.466 114 D N 5.177 125.496 120.400 -0.135 0.000 2.455 114 D HA 0.185 4.826 4.640 0.001 0.000 0.241 114 D C 1.159 177.361 176.300 -0.163 0.000 1.138 114 D CA 1.179 55.106 54.000 -0.122 0.000 0.877 114 D CB 1.243 41.981 40.800 -0.103 0.000 1.187 114 D HN 0.922 nan 8.370 nan 0.000 0.451 115 G N 1.115 109.836 108.800 -0.131 0.000 2.225 115 G HA2 -0.253 3.707 3.960 0.001 0.000 0.254 115 G HA3 -0.253 3.707 3.960 0.001 0.000 0.254 115 G C 0.258 175.078 174.900 -0.133 0.000 0.988 115 G CA 0.159 45.175 45.100 -0.139 0.000 0.625 115 G HN 0.517 nan 8.290 nan 0.000 0.527 116 V N 1.622 121.457 119.914 -0.131 0.000 2.398 116 V HA 0.663 4.783 4.120 0.001 0.000 0.286 116 V C 0.271 176.375 176.094 0.017 0.000 1.026 116 V CA -0.448 61.810 62.300 -0.071 0.000 0.868 116 V CB 1.785 33.543 31.823 -0.108 0.000 0.982 116 V HN 0.438 nan 8.190 nan 0.000 0.443 117 I N 8.402 129.015 120.570 0.071 0.000 2.354 117 I HA 0.509 4.680 4.170 0.001 0.000 0.286 117 I C -2.269 174.004 176.117 0.260 0.000 1.007 117 I CA -2.334 59.059 61.300 0.154 0.000 1.167 117 I CB 2.109 40.189 38.000 0.133 0.000 1.320 117 I HN 0.448 nan 8.210 nan 0.000 0.458 118 P HA 0.086 nan 4.420 nan 0.000 0.275 118 P C -1.459 176.159 177.300 0.529 0.000 1.227 118 P CA -0.098 63.251 63.100 0.414 0.000 0.781 118 P CB 0.644 32.587 31.700 0.405 0.000 0.906 119 W N 3.045 124.504 121.300 0.265 0.000 3.032 119 W HA 0.271 4.931 4.660 0.001 0.000 0.335 119 W C -1.359 175.188 176.519 0.047 0.000 1.154 119 W CA -0.561 56.870 57.345 0.143 0.000 1.204 119 W CB 2.628 32.190 29.460 0.170 0.000 1.416 119 W HN 0.245 nan 8.180 nan 0.000 0.521 120 N N 3.971 122.226 118.700 -0.741 0.000 2.417 120 N HA 0.083 4.823 4.740 0.001 0.000 0.274 120 N C 0.317 175.381 175.510 -0.743 0.000 0.987 120 N CA -0.318 52.341 53.050 -0.652 0.000 0.912 120 N CB 1.463 39.527 38.487 -0.705 0.000 1.177 120 N HN 0.474 nan 8.380 nan 0.000 0.490 121 Y N 3.116 123.172 120.300 -0.407 0.000 2.089 121 Y HA -0.112 4.438 4.550 0.001 0.000 0.282 121 Y C -0.106 175.506 175.900 -0.481 0.000 1.139 121 Y CA 1.619 59.535 58.100 -0.308 0.000 1.123 121 Y CB -0.070 38.168 38.460 -0.370 0.000 0.980 121 Y HN 0.457 nan 8.280 nan 0.000 0.493 122 Y N 0.329 120.434 120.300 -0.325 0.000 2.316 122 Y HA 0.274 4.825 4.550 0.001 0.000 0.331 122 Y C 0.452 175.787 175.900 -0.941 0.000 1.083 122 Y CA -0.868 56.892 58.100 -0.567 0.000 1.206 122 Y CB 0.666 39.005 38.460 -0.202 0.000 1.195 122 Y HN -0.034 nan 8.280 nan 0.000 0.497 123 L N 1.897 122.150 121.223 -1.617 0.000 2.591 123 L HA 0.149 4.489 4.340 0.001 0.000 0.228 123 L C 0.534 176.759 176.870 -1.075 0.000 1.133 123 L CA 0.321 54.228 54.840 -1.555 0.000 0.880 123 L CB -0.566 40.251 42.059 -2.070 0.000 1.033 123 L HN 0.653 nan 8.230 nan 0.000 0.450 124 S N -1.652 113.634 115.700 -0.689 0.000 2.615 124 S HA 0.747 5.218 4.470 0.001 0.000 0.269 124 S C -0.742 173.934 174.600 0.126 0.000 1.161 124 S CA -0.659 57.490 58.200 -0.085 0.000 0.817 124 S CB 1.610 64.830 63.200 0.032 0.000 1.131 124 S HN 0.118 nan 8.310 nan 0.000 0.467 125 C N 0.259 119.605 119.300 0.077 0.000 3.173 125 C HA 0.779 5.239 4.460 0.001 0.000 0.310 125 C C -0.553 174.245 174.990 -0.320 0.000 1.306 125 C CA -0.890 58.041 59.018 -0.145 0.000 1.426 125 C CB 0.857 28.539 27.740 -0.097 0.000 1.800 125 C HN 1.245 nan 8.230 nan 0.000 0.470 126 K N 0.971 120.993 120.400 -0.630 0.000 2.401 126 K HA 0.318 4.639 4.320 0.001 0.000 0.278 126 K C -0.237 176.295 176.600 -0.115 0.000 1.018 126 K CA -0.361 55.733 56.287 -0.323 0.000 0.981 126 K CB 0.456 32.803 32.500 -0.255 0.000 0.933 126 K HN 0.776 nan 8.250 nan 0.000 0.477 127 L N 4.680 125.884 121.223 -0.032 0.000 2.700 127 L HA -0.044 4.296 4.340 0.001 0.000 0.272 127 L C 1.082 177.945 176.870 -0.012 0.000 1.176 127 L CA 2.114 56.953 54.840 -0.003 0.000 0.961 127 L CB -0.203 41.867 42.059 0.018 0.000 1.249 127 L HN 1.023 nan 8.230 nan 0.000 0.487 128 G N 2.812 111.607 108.800 -0.009 0.000 2.213 128 G HA2 -0.225 3.735 3.960 0.001 0.000 0.236 128 G HA3 -0.225 3.735 3.960 0.001 0.000 0.236 128 G C 0.245 175.134 174.900 -0.019 0.000 0.991 128 G CA 0.152 45.247 45.100 -0.008 0.000 0.629 128 G HN 0.560 nan 8.290 nan 0.000 0.517 129 E N 1.635 121.810 120.200 -0.041 0.000 2.102 129 E HA 0.446 4.796 4.350 0.001 0.000 0.263 129 E C -0.413 176.150 176.600 -0.062 0.000 0.894 129 E CA -0.349 56.019 56.400 -0.052 0.000 0.746 129 E CB 1.155 30.816 29.700 -0.065 0.000 1.129 129 E HN 0.172 nan 8.360 nan 0.000 0.416 130 T N 3.118 117.648 114.554 -0.042 0.000 2.901 130 T HA 0.057 4.407 4.350 0.001 0.000 0.301 130 T C 0.517 175.192 174.700 -0.042 0.000 1.012 130 T CA -0.327 61.751 62.100 -0.036 0.000 1.135 130 T CB 0.370 69.222 68.868 -0.027 0.000 0.936 130 T HN 0.526 nan 8.240 nan 0.000 0.539 131 K N 0.305 120.687 120.400 -0.028 0.000 3.209 131 K HA -0.207 4.114 4.320 0.001 0.000 0.289 131 K C 1.351 177.884 176.600 -0.112 0.000 1.191 131 K CA 0.904 57.166 56.287 -0.042 0.000 0.851 131 K CB -2.065 30.429 32.500 -0.010 0.000 1.242 131 K HN 0.806 nan 8.250 nan 0.000 0.480 132 S N -1.473 114.167 115.700 -0.101 0.000 2.528 132 S HA -0.022 4.448 4.470 0.001 0.000 0.219 132 S C 0.955 175.573 174.600 0.031 0.000 0.985 132 S CA 0.356 58.505 58.200 -0.085 0.000 0.914 132 S CB -0.119 63.008 63.200 -0.121 0.000 0.776 132 S HN 0.559 nan 8.310 nan 0.000 0.526 133 H N -0.040 119.016 119.070 -0.022 0.000 2.581 133 H HA 0.530 5.086 4.556 0.001 0.000 0.275 133 H C 1.910 177.128 175.328 -0.183 0.000 1.126 133 H CA -0.049 56.061 56.048 0.103 0.000 1.097 133 H CB 0.504 30.437 29.762 0.285 0.000 1.626 133 H HN 0.507 nan 8.280 nan 0.000 0.565 134 A N 1.071 123.616 122.820 -0.458 0.000 1.917 134 A HA -0.191 4.130 4.320 0.001 0.000 0.219 134 A C 2.109 179.361 177.584 -0.553 0.000 1.182 134 A CA 1.314 52.718 52.037 -1.056 0.000 0.633 134 A CB -0.441 18.066 19.000 -0.821 0.000 0.819 134 A HN 0.543 nan 8.150 nan 0.000 0.448 135 I N -1.832 118.428 120.570 -0.517 0.000 2.394 135 I HA -0.232 3.938 4.170 0.001 0.000 0.251 135 I C 2.102 177.896 176.117 -0.538 0.000 1.136 135 I CA 1.370 62.346 61.300 -0.540 0.000 1.425 135 I CB -0.034 37.559 38.000 -0.678 0.000 1.079 135 I HN 0.464 nan 8.210 nan 0.000 0.425 136 Y N -0.869 119.251 120.300 -0.301 0.000 2.243 136 Y HA -0.120 4.431 4.550 0.001 0.000 0.293 136 Y C 1.942 177.576 175.900 -0.442 0.000 1.124 136 Y CA 1.253 59.089 58.100 -0.441 0.000 1.159 136 Y CB -0.985 37.109 38.460 -0.610 0.000 1.008 136 Y HN 0.159 nan 8.280 nan 0.000 0.527 137 W N 0.467 121.748 121.300 -0.031 0.000 2.584 137 W HA -0.043 4.617 4.660 0.001 0.000 0.264 137 W C 1.930 178.439 176.519 -0.016 0.000 1.264 137 W CA 0.799 58.145 57.345 0.001 0.000 1.306 137 W CB -0.364 29.140 29.460 0.074 0.000 1.110 137 W HN 0.082 nan 8.180 nan 0.000 0.606 138 D N 1.627 122.114 120.400 0.145 0.000 2.968 138 D HA -0.337 4.304 4.640 0.001 0.000 0.215 138 D C 1.588 177.902 176.300 0.023 0.000 1.086 138 D CA 2.715 56.779 54.000 0.107 0.000 0.891 138 D CB -0.067 40.709 40.800 -0.041 0.000 1.019 138 D HN 0.042 nan 8.370 nan 0.000 0.494 139 K N -0.400 119.893 120.400 -0.179 0.000 2.137 139 K HA 0.210 4.531 4.320 0.001 0.000 0.202 139 K C 2.367 178.839 176.600 -0.214 0.000 1.052 139 K CA 0.606 56.671 56.287 -0.370 0.000 0.961 139 K CB -0.194 31.684 32.500 -1.037 0.000 0.741 139 K HN 0.341 nan 8.250 nan 0.000 0.452 140 I N 0.746 121.276 120.570 -0.067 0.000 2.226 140 I HA -0.285 3.885 4.170 0.001 0.000 0.245 140 I C 1.825 178.076 176.117 0.224 0.000 1.100 140 I CA 1.142 62.606 61.300 0.273 0.000 1.374 140 I CB -0.222 38.085 38.000 0.511 0.000 1.057 140 I HN 0.068 nan 8.210 nan 0.000 0.413 141 S N 0.506 116.256 115.700 0.084 0.000 2.368 141 S HA -0.186 4.284 4.470 0.001 0.000 0.225 141 S C 1.965 176.488 174.600 -0.129 0.000 1.030 141 S CA 1.340 59.390 58.200 -0.249 0.000 0.999 141 S CB -0.147 62.555 63.200 -0.831 0.000 0.844 141 S HN 0.360 nan 8.310 nan 0.000 0.459 142 K N 0.713 121.146 120.400 0.054 0.000 2.025 142 K HA -0.017 4.303 4.320 0.001 0.000 0.207 142 K C 2.119 178.848 176.600 0.215 0.000 1.049 142 K CA 1.024 57.434 56.287 0.204 0.000 0.933 142 K CB -0.404 32.207 32.500 0.186 0.000 0.714 142 K HN 0.163 nan 8.250 nan 0.000 0.438 143 L N 1.465 122.824 121.223 0.226 0.000 2.013 143 L HA -0.205 4.135 4.340 0.001 0.000 0.212 143 L C 1.854 178.884 176.870 0.266 0.000 1.073 143 L CA 1.686 56.682 54.840 0.260 0.000 0.753 143 L CB -0.278 41.983 42.059 0.337 0.000 0.890 143 L HN 0.163 nan 8.230 nan 0.000 0.432 144 L N -1.603 119.796 121.223 0.294 0.000 2.072 144 L HA -0.172 4.169 4.340 0.001 0.000 0.205 144 L C 2.482 179.505 176.870 0.255 0.000 1.079 144 L CA 0.904 55.963 54.840 0.365 0.000 0.752 144 L CB -0.603 41.753 42.059 0.495 0.000 0.906 144 L HN 0.330 nan 8.230 nan 0.000 0.436 145 L N -0.193 121.172 121.223 0.236 0.000 2.056 145 L HA -0.212 4.128 4.340 0.001 0.000 0.207 145 L C 2.629 179.573 176.870 0.123 0.000 1.078 145 L CA 1.641 56.580 54.840 0.165 0.000 0.749 145 L CB -0.432 41.845 42.059 0.363 0.000 0.901 145 L HN 0.223 nan 8.230 nan 0.000 0.433 146 Q N -1.432 118.468 119.800 0.167 0.000 2.077 146 Q HA -0.327 4.013 4.340 0.001 0.000 0.206 146 Q C 2.193 178.256 176.000 0.104 0.000 0.989 146 Q CA 2.178 58.058 55.803 0.129 0.000 0.853 146 Q CB -0.429 28.398 28.738 0.149 0.000 0.907 146 Q HN 0.629 nan 8.270 nan 0.000 0.418 147 H N 0.224 119.321 119.070 0.046 0.000 2.389 147 H HA -0.042 4.514 4.556 0.000 0.000 0.299 147 H C 1.784 177.084 175.328 -0.046 0.000 1.081 147 H CA 1.493 57.548 56.048 0.012 0.000 1.345 147 H CB 0.004 29.790 29.762 0.039 0.000 1.393 147 H HN 0.161 nan 8.280 nan 0.000 0.520 148 I N -0.113 120.394 120.570 -0.104 0.000 2.179 148 I HA -0.258 3.913 4.170 0.001 0.000 0.242 148 I C 2.390 178.428 176.117 -0.131 0.000 1.088 148 I CA 1.745 62.903 61.300 -0.236 0.000 1.357 148 I CB -0.479 37.323 38.000 -0.330 0.000 1.051 148 I HN 0.472 nan 8.210 nan 0.000 0.409 149 T N -1.782 112.722 114.554 -0.083 0.000 3.051 149 T HA -0.089 4.262 4.350 0.001 0.000 0.269 149 T C 1.627 176.269 174.700 -0.097 0.000 1.127 149 T CA 0.700 62.761 62.100 -0.065 0.000 1.107 149 T CB -0.286 68.565 68.868 -0.029 0.000 0.898 149 T HN 0.315 nan 8.240 nan 0.000 0.517 150 K N -0.051 120.259 120.400 -0.149 0.000 2.288 150 K HA -0.010 4.311 4.320 0.001 0.000 0.201 150 K C 2.108 178.473 176.600 -0.392 0.000 1.048 150 K CA 1.016 57.141 56.287 -0.269 0.000 0.956 150 K CB -0.075 32.205 32.500 -0.367 0.000 0.746 150 K HN 0.609 nan 8.250 nan 0.000 0.461 151 H N -0.542 118.373 119.070 -0.258 0.000 2.460 151 H HA 0.043 4.599 4.556 0.000 0.000 0.297 151 H C 0.978 176.204 175.328 -0.169 0.000 1.023 151 H CA 0.441 56.348 56.048 -0.235 0.000 1.321 151 H CB 0.246 29.821 29.762 -0.312 0.000 1.455 151 H HN -0.022 nan 8.280 nan 0.000 0.539 152 V N 0.161 120.056 119.914 -0.032 0.000 3.003 152 V HA 0.182 4.302 4.120 0.001 0.000 0.305 152 V C 0.949 177.014 176.094 -0.048 0.000 1.078 152 V CA -0.153 62.121 62.300 -0.043 0.000 1.083 152 V CB 1.827 33.627 31.823 -0.039 0.000 1.039 152 V HN 0.130 nan 8.190 nan 0.000 0.481 153 S N 1.671 117.347 115.700 -0.040 0.000 2.475 153 S HA 0.268 4.738 4.470 0.001 0.000 0.224 153 S C 0.429 175.016 174.600 -0.022 0.000 1.042 153 S CA 0.297 58.475 58.200 -0.037 0.000 0.935 153 S CB 0.390 63.568 63.200 -0.038 0.000 0.801 153 S HN 0.661 nan 8.310 nan 0.000 0.509 154 V N 2.719 122.628 119.914 -0.008 0.000 2.588 154 V HA 0.527 4.648 4.120 0.001 0.000 0.304 154 V C -1.096 175.020 176.094 0.037 0.000 1.042 154 V CA -0.841 61.466 62.300 0.012 0.000 0.877 154 V CB 1.794 33.630 31.823 0.022 0.000 0.996 154 V HN 0.251 nan 8.190 nan 0.000 0.425 155 L N 5.513 126.758 121.223 0.035 0.000 2.287 155 L HA 0.580 4.921 4.340 0.001 0.000 0.287 155 L C -1.290 175.639 176.870 0.098 0.000 1.022 155 L CA -0.296 54.572 54.840 0.048 0.000 0.814 155 L CB 1.105 43.163 42.059 -0.002 0.000 1.217 155 L HN 0.648 nan 8.230 nan 0.000 0.420 156 Y N 5.534 125.810 120.300 -0.041 0.000 2.402 156 Y HA 0.466 5.016 4.550 0.000 0.000 0.332 156 Y C -0.731 175.091 175.900 -0.130 0.000 0.960 156 Y CA -1.391 56.663 58.100 -0.075 0.000 1.228 156 Y CB 0.758 39.202 38.460 -0.027 0.000 1.120 156 Y HN 0.685 nan 8.280 nan 0.000 0.491 157 C N 7.554 126.590 119.300 -0.441 0.000 2.307 157 C HA 0.529 4.989 4.460 0.001 0.000 0.340 157 C C -0.021 174.551 174.990 -0.697 0.000 1.275 157 C CA -1.033 57.510 59.018 -0.791 0.000 1.811 157 C CB -0.391 26.553 27.740 -1.327 0.000 2.372 157 C HN 0.745 nan 8.230 nan 0.000 0.531 158 L N 3.911 124.906 121.223 -0.381 0.000 2.262 158 L HA 0.664 5.005 4.340 0.001 0.000 0.288 158 L C 0.613 177.600 176.870 0.195 0.000 1.035 158 L CA 0.497 55.223 54.840 -0.189 0.000 0.820 158 L CB 0.784 42.734 42.059 -0.182 0.000 1.204 158 L HN 1.041 nan 8.230 nan 0.000 0.424 159 G N 2.650 111.553 108.800 0.172 0.000 3.435 159 G HA2 -0.157 3.804 3.960 0.001 0.000 0.683 159 G HA3 -0.157 3.804 3.960 0.001 0.000 0.683 159 G C -0.158 174.893 174.900 0.251 0.000 1.189 159 G CA -0.671 44.605 45.100 0.294 0.000 1.069 159 G HN 0.604 nan 8.290 nan 0.000 0.508 160 K N 0.619 121.096 120.400 0.128 0.000 2.076 160 K HA 0.039 4.359 4.320 0.001 0.000 0.204 160 K C 2.920 179.573 176.600 0.089 0.000 1.051 160 K CA 2.372 58.696 56.287 0.061 0.000 0.949 160 K CB -0.082 32.402 32.500 -0.026 0.000 0.726 160 K HN 0.793 nan 8.250 nan 0.000 0.443 161 T N -1.411 113.192 114.554 0.082 0.000 2.942 161 T HA -0.062 4.289 4.350 0.001 0.000 0.265 161 T C 1.317 176.033 174.700 0.027 0.000 1.062 161 T CA 1.085 63.214 62.100 0.049 0.000 1.139 161 T CB -0.255 68.633 68.868 0.033 0.000 0.883 161 T HN -0.004 nan 8.240 nan 0.000 0.468 162 D N 1.111 121.526 120.400 0.024 0.000 2.133 162 D HA -0.041 4.600 4.640 0.001 0.000 0.195 162 D C 1.135 177.282 176.300 -0.254 0.000 0.997 162 D CA 1.109 55.043 54.000 -0.110 0.000 0.840 162 D CB -0.442 40.276 40.800 -0.138 0.000 0.947 162 D HN 0.533 nan 8.370 nan 0.000 0.452 163 F N 0.287 120.197 119.950 -0.067 0.000 2.693 163 F HA 0.086 4.614 4.527 0.001 0.000 0.303 163 F C 2.099 177.843 175.800 -0.095 0.000 1.097 163 F CA -0.147 57.775 58.000 -0.130 0.000 1.330 163 F CB -0.055 38.852 39.000 -0.156 0.000 1.067 163 F HN -0.133 nan 8.300 nan 0.000 0.565 164 S N -0.756 114.986 115.700 0.069 0.000 2.469 164 S HA -0.094 4.376 4.470 0.001 0.000 0.238 164 S C 0.666 175.281 174.600 0.026 0.000 0.998 164 S CA 0.759 58.985 58.200 0.044 0.000 0.957 164 S CB -0.225 62.992 63.200 0.029 0.000 0.764 164 S HN 0.332 nan 8.310 nan 0.000 0.514 165 N N -0.260 118.450 118.700 0.018 0.000 2.701 165 N HA 0.414 5.154 4.740 0.001 0.000 0.258 165 N C -1.059 174.464 175.510 0.023 0.000 1.262 165 N CA -0.095 52.967 53.050 0.019 0.000 0.780 165 N CB 1.695 40.192 38.487 0.018 0.000 1.380 165 N HN 0.151 nan 8.380 nan 0.000 0.548 166 I N 0.796 121.375 120.570 0.016 0.000 3.664 166 I HA 0.333 4.503 4.170 0.001 0.000 0.251 166 I C 0.170 176.330 176.117 0.072 0.000 1.134 166 I CA 0.662 61.968 61.300 0.011 0.000 1.520 166 I CB 0.169 38.080 38.000 -0.147 0.000 1.638 166 I HN 0.355 nan 8.210 nan 0.000 0.431 167 R N -0.408 120.125 120.500 0.054 0.000 0.926 167 R HA 0.110 4.450 4.340 0.001 0.000 0.433 167 R C -0.632 175.742 176.300 0.123 0.000 1.365 167 R CA 0.536 56.682 56.100 0.078 0.000 1.133 167 R CB -1.466 28.881 30.300 0.080 0.000 3.323 167 R HN 0.524 nan 8.270 nan 0.000 0.520 168 A N 1.529 124.415 122.820 0.110 0.000 2.697 168 A HA 0.375 4.696 4.320 0.001 0.000 0.111 168 A C -1.143 176.502 177.584 0.101 0.000 1.504 168 A CA 0.134 52.254 52.037 0.138 0.000 2.637 168 A CB 0.128 19.222 19.000 0.157 0.000 2.822 168 A HN 0.590 nan 8.150 nan 0.000 1.206 169 K N -0.647 119.803 120.400 0.084 0.000 2.651 169 K HA 0.825 5.146 4.320 0.001 0.000 0.283 169 K C 0.650 177.281 176.600 0.053 0.000 1.018 169 K CA 0.032 56.366 56.287 0.079 0.000 1.127 169 K CB 0.118 32.662 32.500 0.074 0.000 1.501 169 K HN 0.612 nan 8.250 nan 0.000 0.608 170 L N -0.531 120.715 121.223 0.039 0.000 2.985 170 L HA 0.259 4.599 4.340 0.001 0.000 0.177 170 L C -0.026 176.850 176.870 0.011 0.000 1.387 170 L CA 0.253 55.109 54.840 0.027 0.000 0.982 170 L CB -0.074 42.000 42.059 0.024 0.000 1.376 170 L HN 0.686 nan 8.230 nan 0.000 0.603 171 E N 1.308 121.506 120.200 -0.003 0.000 2.376 171 E HA 0.050 4.400 4.350 0.001 0.000 0.266 171 E C -0.152 176.441 176.600 -0.011 0.000 1.009 171 E CA 0.017 56.409 56.400 -0.013 0.000 0.902 171 E CB 0.800 30.483 29.700 -0.028 0.000 0.972 171 E HN 0.442 nan 8.360 nan 0.000 0.439 175 T N 2.872 117.413 114.554 -0.022 0.000 2.829 175 T HA 0.467 4.817 4.350 0.001 0.000 0.293 175 T C 0.186 174.878 174.700 -0.014 0.000 0.970 175 T CA 0.746 62.835 62.100 -0.018 0.000 1.168 175 T CB 0.223 69.081 68.868 -0.018 0.000 0.911 175 T HN 0.969 nan 8.240 nan 0.000 0.535 176 T N 4.273 118.816 114.554 -0.018 0.000 2.863 176 T HA 0.647 4.998 4.350 0.001 0.000 0.285 176 T C -0.200 174.493 174.700 -0.012 0.000 1.009 176 T CA -0.569 61.519 62.100 -0.020 0.000 0.989 176 T CB 0.989 69.831 68.868 -0.043 0.000 1.004 176 T HN 0.415 nan 8.240 nan 0.000 0.455 177 I N 2.192 122.774 120.570 0.021 0.000 2.447 177 I HA 0.402 4.572 4.170 0.001 0.000 0.287 177 I C -0.741 175.406 176.117 0.050 0.000 1.023 177 I CA -1.084 60.246 61.300 0.051 0.000 1.083 177 I CB 2.143 40.189 38.000 0.078 0.000 1.245 177 I HN 0.284 nan 8.210 nan 0.000 0.434 178 V N 5.587 125.474 119.914 -0.045 0.000 2.294 178 V HA 0.533 4.653 4.120 0.001 0.000 0.272 178 V C 0.743 176.768 176.094 -0.115 0.000 1.027 178 V CA -0.388 61.827 62.300 -0.142 0.000 0.823 178 V CB 0.653 32.377 31.823 -0.165 0.000 1.030 178 V HN 0.891 nan 8.190 nan 0.000 0.457 179 G N 2.557 111.312 108.800 -0.074 0.000 2.531 179 G HA2 0.550 4.510 3.960 0.001 0.000 0.313 179 G HA3 0.550 4.510 3.960 0.001 0.000 0.313 179 G C -0.880 173.946 174.900 -0.124 0.000 1.238 179 G CA -0.606 44.470 45.100 -0.041 0.000 0.994 179 G HN 0.448 nan 8.290 nan 0.000 0.493 180 Y N -1.001 119.338 120.300 0.065 0.000 2.426 180 Y HA 0.193 4.743 4.550 0.001 0.000 0.344 180 Y C 1.158 177.106 175.900 0.079 0.000 1.256 180 Y CA 0.164 58.312 58.100 0.080 0.000 1.451 180 Y CB 0.333 38.843 38.460 0.084 0.000 1.342 180 Y HN 0.636 nan 8.280 nan 0.000 0.600 181 H N 4.417 123.615 119.070 0.214 0.000 2.972 181 H HA 0.007 4.564 4.556 0.001 0.000 0.343 181 H C -1.496 173.908 175.328 0.128 0.000 1.054 181 H CA -1.157 54.977 56.048 0.144 0.000 1.412 181 H CB 0.863 30.702 29.762 0.128 0.000 1.385 181 H HN 0.320 nan 8.280 nan 0.000 0.600 182 P HA -0.185 nan 4.420 nan 0.000 0.217 182 P C -0.161 177.163 177.300 0.040 0.000 1.148 182 P CA 1.861 64.889 63.100 -0.120 0.000 0.828 182 P CB 0.180 31.784 31.700 -0.160 0.000 0.783 183 A N -1.443 121.512 122.820 0.225 0.000 3.257 183 A HA 0.626 4.946 4.320 0.001 0.000 0.308 183 A C 1.488 179.227 177.584 0.258 0.000 1.175 183 A CA 0.080 52.270 52.037 0.255 0.000 1.018 183 A CB -0.385 18.771 19.000 0.260 0.000 1.088 183 A HN 0.138 nan 8.150 nan 0.000 0.567 184 A N 0.475 123.416 122.820 0.202 0.000 1.824 184 A HA 0.419 4.740 4.320 0.001 0.000 0.215 184 A C 1.987 179.616 177.584 0.074 0.000 1.244 184 A CA 2.715 54.845 52.037 0.156 0.000 0.604 184 A CB -0.329 18.748 19.000 0.127 0.000 0.900 184 A HN 1.532 nan 8.150 nan 0.000 0.455 185 R N -1.864 118.660 120.500 0.040 0.000 5.039 185 R HA 0.290 4.631 4.340 0.001 0.000 0.033 185 R C -0.684 175.621 176.300 0.008 0.000 0.808 185 R CA 0.880 56.990 56.100 0.017 0.000 2.108 185 R CB -0.649 nan 30.300 nan 0.000 1.055 185 R HN 0.466 nan 8.270 nan 0.000 0.457 190 E N 1.264 121.618 120.200 0.257 0.000 2.072 190 E HA -0.138 4.212 4.350 0.001 0.000 0.190 190 E C 1.537 178.176 176.600 0.065 0.000 0.982 190 E CA 1.502 57.987 56.400 0.142 0.000 0.803 190 E CB 0.161 29.938 29.700 0.128 0.000 0.755 190 E HN 0.334 nan 8.360 nan 0.000 0.453 191 K N 1.039 121.486 120.400 0.078 0.000 2.025 191 K HA -0.092 4.228 4.320 0.001 0.000 0.207 191 K C 1.882 178.551 176.600 0.116 0.000 1.049 191 K CA 1.390 57.753 56.287 0.127 0.000 0.933 191 K CB -0.216 32.420 32.500 0.227 0.000 0.714 191 K HN 0.119 nan 8.250 nan 0.000 0.438 192 D N 0.504 120.952 120.400 0.080 0.000 2.106 192 D HA -0.177 4.464 4.640 0.001 0.000 0.191 192 D C 1.997 178.252 176.300 -0.075 0.000 0.997 192 D CA 1.321 55.342 54.000 0.034 0.000 0.834 192 D CB -0.033 40.744 40.800 -0.039 0.000 0.956 192 D HN 0.211 nan 8.370 nan 0.000 0.448 193 R N 0.585 121.005 120.500 -0.135 0.000 2.075 193 R HA 0.006 4.346 4.340 0.001 0.000 0.232 193 R C 2.549 178.756 176.300 -0.155 0.000 1.126 193 R CA 0.816 56.806 56.100 -0.184 0.000 0.963 193 R CB -0.227 29.961 30.300 -0.186 0.000 0.858 193 R HN -0.023 nan 8.270 nan 0.000 0.435 194 S N -0.084 115.562 115.700 -0.089 0.000 2.447 194 S HA -0.108 4.362 4.470 0.001 0.000 0.233 194 S C 2.121 176.654 174.600 -0.112 0.000 1.006 194 S CA 1.436 59.591 58.200 -0.075 0.000 0.957 194 S CB -0.336 62.850 63.200 -0.024 0.000 0.773 194 S HN 0.476 nan 8.310 nan 0.000 0.507 195 F N 1.259 121.131 119.950 -0.130 0.000 2.206 195 F HA 0.112 4.639 4.527 0.001 0.000 0.298 195 F C 2.330 177.855 175.800 -0.460 0.000 1.090 195 F CA 1.347 59.215 58.000 -0.220 0.000 1.323 195 F CB -0.931 38.011 39.000 -0.097 0.000 1.028 195 F HN 0.331 nan 8.300 nan 0.000 0.492 196 E N -0.627 119.287 120.200 -0.477 0.000 2.285 196 E HA 0.003 4.353 4.350 0.001 0.000 0.194 196 E C 2.173 178.527 176.600 -0.409 0.000 0.997 196 E CA 0.690 56.709 56.400 -0.636 0.000 0.845 196 E CB -0.126 29.099 29.700 -0.791 0.000 0.782 196 E HN 0.710 nan 8.360 nan 0.000 0.491 197 I N 0.656 121.074 120.570 -0.254 0.000 2.546 197 I HA -0.172 3.998 4.170 0.001 0.000 0.255 197 I C 1.966 178.050 176.117 -0.055 0.000 1.163 197 I CA 0.753 61.986 61.300 -0.111 0.000 1.457 197 I CB 0.198 38.150 38.000 -0.081 0.000 1.092 197 I HN 0.177 nan 8.210 nan 0.000 0.434 198 I N 0.336 120.845 120.570 -0.101 0.000 2.876 198 I HA -0.216 3.955 4.170 0.001 0.000 0.264 198 I C 1.787 177.873 176.117 -0.051 0.000 1.204 198 I CA 0.793 62.051 61.300 -0.070 0.000 1.485 198 I CB -0.205 37.743 38.000 -0.087 0.000 1.103 198 I HN 0.302 nan 8.210 nan 0.000 0.446 199 N N -0.056 118.610 118.700 -0.057 0.000 2.043 199 N HA -0.213 4.528 4.740 0.001 0.000 0.193 199 N C 1.799 177.347 175.510 0.063 0.000 1.037 199 N CA 1.392 54.452 53.050 0.017 0.000 0.851 199 N CB -0.070 38.501 38.487 0.139 0.000 1.027 199 N HN 0.114 nan 8.380 nan 0.000 0.422 200 V N 1.696 121.681 119.914 0.117 0.000 2.490 200 V HA -0.171 3.949 4.120 0.001 0.000 0.250 200 V C 2.048 178.159 176.094 0.028 0.000 1.061 200 V CA 1.460 63.807 62.300 0.079 0.000 1.064 200 V CB -0.429 31.468 31.823 0.123 0.000 0.670 200 V HN 0.360 nan 8.190 nan 0.000 0.461 201 L N -2.634 118.602 121.223 0.021 0.000 2.307 201 L HA 0.142 4.482 4.340 0.001 0.000 0.211 201 L C 2.070 178.938 176.870 -0.005 0.000 1.099 201 L CA 1.331 56.174 54.840 0.005 0.000 0.816 201 L CB -0.663 41.398 42.059 0.003 0.000 0.952 201 L HN 0.089 nan 8.230 nan 0.000 0.455 202 L N 0.032 121.250 121.223 -0.007 0.000 2.083 202 L HA -0.131 4.210 4.340 0.001 0.000 0.209 202 L C 2.627 179.489 176.870 -0.013 0.000 1.083 202 L CA 1.466 56.298 54.840 -0.013 0.000 0.752 202 L CB -0.398 41.650 42.059 -0.018 0.000 0.899 202 L HN 0.390 nan 8.230 nan 0.000 0.433 203 E N -0.190 120.004 120.200 -0.010 0.000 2.110 203 E HA -0.258 4.093 4.350 0.001 0.000 0.193 203 E C 2.071 178.658 176.600 -0.021 0.000 0.988 203 E CA 0.900 57.288 56.400 -0.019 0.000 0.804 203 E CB -0.107 29.578 29.700 -0.026 0.000 0.745 203 E HN 0.236 nan 8.360 nan 0.000 0.458 204 L N 1.387 122.601 121.223 -0.016 0.000 2.265 204 L HA -0.176 4.165 4.340 0.001 0.000 0.215 204 L C 1.092 177.952 176.870 -0.016 0.000 1.117 204 L CA 1.501 56.332 54.840 -0.015 0.000 0.782 204 L CB -0.131 41.923 42.059 -0.009 0.000 0.914 204 L HN -0.001 nan 8.230 nan 0.000 0.441 205 D N -0.301 120.090 120.400 -0.015 0.000 2.354 205 D HA -0.129 4.512 4.640 0.001 0.000 0.216 205 D C 1.108 177.397 176.300 -0.019 0.000 0.970 205 D CA 1.196 55.186 54.000 -0.016 0.000 0.905 205 D CB -0.013 40.777 40.800 -0.016 0.000 0.903 205 D HN 0.664 nan 8.370 nan 0.000 0.508 206 N N -1.957 116.729 118.700 -0.022 0.000 2.216 206 N HA -0.030 4.710 4.740 0.001 0.000 0.282 206 N C 0.294 175.787 175.510 -0.029 0.000 0.914 206 N CA 0.148 53.182 53.050 -0.026 0.000 0.805 206 N CB 0.935 39.404 38.487 -0.029 0.000 1.883 206 N HN -0.135 nan 8.380 nan 0.000 0.871 207 K N 0.668 121.049 120.400 -0.032 0.000 2.354 207 K HA 0.797 5.118 4.320 0.001 0.000 0.238 207 K C -0.441 176.134 176.600 -0.041 0.000 1.068 207 K CA -0.727 55.537 56.287 -0.039 0.000 0.925 207 K CB 1.417 33.890 32.500 -0.045 0.000 1.286 207 K HN 0.226 nan 8.250 nan 0.000 0.500 208 A N 2.233 125.023 122.820 -0.050 0.000 2.371 208 A HA 0.395 4.716 4.320 0.001 0.000 0.257 208 A C -2.132 175.408 177.584 -0.074 0.000 1.089 208 A CA -1.177 50.826 52.037 -0.056 0.000 0.794 208 A CB -0.399 18.565 19.000 -0.059 0.000 1.029 208 A HN 0.337 nan 8.150 nan 0.000 0.488 209 P HA 0.202 nan 4.420 nan 0.000 0.274 209 P C -0.611 176.584 177.300 -0.175 0.000 1.237 209 P CA -0.137 62.909 63.100 -0.090 0.000 0.793 209 P CB 0.556 32.226 31.700 -0.050 0.000 0.977 210 I N 2.315 122.708 120.570 -0.295 0.000 2.395 210 I HA 0.119 4.289 4.170 0.001 0.000 0.289 210 I C 1.022 176.837 176.117 -0.503 0.000 1.023 210 I CA -0.317 60.643 61.300 -0.567 0.000 1.350 210 I CB -0.302 36.990 38.000 -1.179 0.000 1.409 210 I HN 0.347 nan 8.210 nan 0.000 0.507 211 N N 6.049 124.537 118.700 -0.352 0.000 2.663 211 N HA 0.055 4.795 4.740 0.001 0.000 0.250 211 N C 0.604 176.030 175.510 -0.139 0.000 1.129 211 N CA -0.216 52.737 53.050 -0.161 0.000 0.995 211 N CB 0.124 38.568 38.487 -0.073 0.000 1.324 211 N HN 0.444 nan 8.380 nan 0.000 0.512 212 W N 2.363 123.672 121.300 0.016 0.000 2.421 212 W HA -0.036 4.625 4.660 0.003 0.000 0.270 212 W C 2.044 178.578 176.519 0.025 0.000 1.233 212 W CA 0.550 57.903 57.345 0.014 0.000 1.226 212 W CB -0.005 29.458 29.460 0.005 0.000 1.121 212 W HN 0.622 nan 8.180 nan 0.000 0.579 213 A N -0.025 122.976 122.820 0.302 0.000 2.067 213 A HA -0.220 4.101 4.320 0.001 0.000 0.219 213 A C 1.832 179.578 177.584 0.270 0.000 1.158 213 A CA 1.190 53.475 52.037 0.414 0.000 0.661 213 A CB -0.591 18.667 19.000 0.430 0.000 0.801 213 A HN 0.417 nan 8.150 nan 0.000 0.452 214 Q N -0.701 119.154 119.800 0.091 0.000 2.234 214 Q HA -0.155 4.185 4.340 0.001 0.000 0.206 214 Q C 1.990 177.908 176.000 -0.135 0.000 0.980 214 Q CA 1.092 56.896 55.803 0.002 0.000 0.869 214 Q CB -0.367 28.339 28.738 -0.053 0.000 0.912 214 Q HN 0.714 nan 8.270 nan 0.000 0.436 215 G N -0.163 108.433 108.800 -0.341 0.000 2.484 215 G HA2 -0.108 3.853 3.960 0.001 0.000 0.218 215 G HA3 -0.108 3.853 3.960 0.001 0.000 0.218 215 G C 0.140 174.504 174.900 -0.893 0.000 1.130 215 G CA -0.192 44.386 45.100 -0.870 0.000 0.784 215 G HN 0.085 nan 8.290 nan 0.000 0.543 216 F N 0.480 120.215 119.950 -0.358 0.000 2.563 216 F HA 0.390 4.917 4.527 0.000 0.000 0.363 216 F C 0.635 176.100 175.800 -0.558 0.000 1.123 216 F CA -0.306 57.456 58.000 -0.397 0.000 1.307 216 F CB 0.745 39.455 39.000 -0.483 0.000 1.115 216 F HN -0.169 nan 8.300 nan 0.000 0.592 217 I N 3.881 124.258 120.570 -0.322 0.000 2.389 217 I HA 0.291 4.462 4.170 0.001 0.000 0.288 217 I C -0.820 175.119 176.117 -0.297 0.000 0.999 217 I CA -0.642 60.494 61.300 -0.273 0.000 1.129 217 I CB 0.994 38.909 38.000 -0.141 0.000 1.288 217 I HN 0.424 nan 8.210 nan 0.000 0.444 218 Y N 0.000 120.351 120.300 0.085 0.000 2.660 218 Y HA 0.000 4.550 4.550 0.000 0.000 0.201 218 Y CA 0.000 58.142 58.100 0.070 0.000 1.940 218 Y CB 0.000 38.494 38.460 0.056 0.000 1.050 218 Y HN 0.000 nan 8.280 nan 0.000 0.758