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 2zjf_1_A DATA FIRST_RESID 4 DATA SEQUENCE VHRILNCRGT RIHAVADSPP DQQGPLVVLL HGFPESWYSW RHQIPALAGA DATA SEQUENCE GYRVVAIDQR GYGRSSKYRV QKAYRIKELV GDVVGVLDSY GAEQAFVVGH DATA SEQUENCE DWGAPVAWTF AWLHPDRCAG VVGISVPFAG RGVIGLPGSP FGERRPSDYH DATA SEQUENCE LELAGPGRVW YQDYFAVQDG IITEIEEDLR GWLLGLTYTV SGEGMMAATK DATA SEQUENCE AAVXXXXXXX SMDPIDVIRA GPLCMAEGAR LKDAFVYPET MPAWFTEADL DATA SEQUENCE DFYTGEFERS GFGGPLSFYH NIDNDWHDLA DQQGKPLTPP ALFIGGQYDV DATA SEQUENCE GTIWGAQAIE RAHEVMPNYR GTHMIADVGH WIQQEAPEET NRLLLDFLGG DATA SEQUENCE LRP 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 4 V HA 0.000 nan 4.120 nan 0.000 0.244 4 V C 0.000 175.956 176.094 -0.230 0.000 1.182 4 V CA 0.000 62.234 62.300 -0.111 0.000 1.235 4 V CB 0.000 31.747 31.823 -0.126 0.000 1.184 5 H N 2.701 121.695 119.070 -0.127 0.000 2.527 5 H HA 0.730 5.288 4.556 0.004 0.000 0.321 5 H C 0.125 175.385 175.328 -0.113 0.000 1.087 5 H CA 0.149 56.100 56.048 -0.162 0.000 1.337 5 H CB 0.658 30.392 29.762 -0.048 0.000 1.440 5 H HN 0.216 nan 8.280 nan 0.000 0.490 6 R N 3.154 123.609 120.500 -0.076 0.000 2.744 6 R HA 0.430 4.772 4.340 0.004 0.000 0.279 6 R C -1.150 175.149 176.300 -0.001 0.000 0.977 6 R CA -1.022 55.061 56.100 -0.028 0.000 0.906 6 R CB 2.258 32.541 30.300 -0.029 0.000 1.197 6 R HN 0.469 nan 8.270 nan 0.000 0.463 7 I N 4.273 124.867 120.570 0.039 0.000 2.390 7 I HA 0.351 4.524 4.170 0.004 0.000 0.283 7 I C 0.037 176.181 176.117 0.045 0.000 1.016 7 I CA -0.532 60.810 61.300 0.070 0.000 1.151 7 I CB 1.115 39.161 38.000 0.076 0.000 1.293 7 I HN 0.389 nan 8.210 nan 0.000 0.458 8 L N 5.554 126.812 121.223 0.058 0.000 2.344 8 L HA 0.553 4.895 4.340 0.004 0.000 0.272 8 L C 0.219 177.126 176.870 0.062 0.000 1.035 8 L CA -0.593 54.279 54.840 0.053 0.000 0.807 8 L CB 1.495 43.599 42.059 0.076 0.000 1.237 8 L HN 0.607 nan 8.230 nan 0.000 0.442 9 N N 0.037 118.767 118.700 0.051 0.000 3.211 9 N HA 0.071 4.813 4.740 0.004 0.000 0.183 9 N C 0.029 175.565 175.510 0.044 0.000 1.447 9 N CA -0.234 52.849 53.050 0.055 0.000 0.840 9 N CB 0.575 39.091 38.487 0.048 0.000 1.611 9 N HN 0.651 nan 8.380 nan 0.000 0.610 10 C N 0.829 120.158 119.300 0.048 0.000 2.467 10 C HA 0.239 4.702 4.460 0.004 0.000 0.279 10 C C 1.346 176.358 174.990 0.038 0.000 1.347 10 C CA 0.677 59.718 59.018 0.038 0.000 1.748 10 C CB -0.752 27.013 27.740 0.041 0.000 1.977 10 C HN 0.601 nan 8.230 nan 0.000 0.501 11 R N -1.304 119.224 120.500 0.047 0.000 2.688 11 R HA 0.286 4.628 4.340 0.004 0.000 0.396 11 R C 0.758 177.090 176.300 0.054 0.000 1.081 11 R CA 0.656 56.783 56.100 0.044 0.000 1.093 11 R CB 0.431 30.754 30.300 0.039 0.000 1.338 11 R HN 0.489 nan 8.270 nan 0.000 0.613 12 G N 0.119 108.957 108.800 0.063 0.000 2.232 12 G HA2 -0.237 3.725 3.960 0.004 0.000 0.226 12 G HA3 -0.237 3.725 3.960 0.004 0.000 0.226 12 G C 0.258 175.232 174.900 0.123 0.000 0.996 12 G CA -0.015 45.134 45.100 0.082 0.000 0.626 12 G HN 0.294 nan 8.290 nan 0.000 0.509 13 T N 1.282 115.913 114.554 0.128 0.000 2.779 13 T HA 0.560 4.912 4.350 0.004 0.000 0.280 13 T C 0.116 174.889 174.700 0.121 0.000 0.987 13 T CA -0.521 61.682 62.100 0.171 0.000 0.966 13 T CB 1.733 70.731 68.868 0.216 0.000 0.933 13 T HN 0.446 nan 8.240 nan 0.000 0.442 14 R N 4.020 124.577 120.500 0.095 0.000 2.316 14 R HA 0.337 4.679 4.340 0.004 0.000 0.314 14 R C -0.813 175.563 176.300 0.125 0.000 1.069 14 R CA -0.239 55.913 56.100 0.088 0.000 0.959 14 R CB 0.191 30.524 30.300 0.056 0.000 0.987 14 R HN 0.426 nan 8.270 nan 0.000 0.446 15 I N 5.356 126.007 120.570 0.134 0.000 2.418 15 I HA 0.162 4.335 4.170 0.004 0.000 0.287 15 I C 0.002 176.222 176.117 0.172 0.000 1.008 15 I CA -0.635 60.765 61.300 0.167 0.000 1.104 15 I CB 1.275 39.360 38.000 0.142 0.000 1.264 15 I HN 0.692 nan 8.210 nan 0.000 0.438 16 H N 6.586 125.732 119.070 0.128 0.000 2.481 16 H HA 0.794 5.353 4.556 0.004 0.000 0.339 16 H C -1.393 173.995 175.328 0.100 0.000 1.131 16 H CA -0.261 55.853 56.048 0.109 0.000 1.301 16 H CB 1.975 31.811 29.762 0.124 0.000 1.476 16 H HN 0.759 nan 8.280 nan 0.000 0.529 17 A N 3.845 126.167 122.820 -0.831 0.000 2.602 17 A HA 0.502 4.825 4.320 0.004 0.000 0.290 17 A C -1.546 175.553 177.584 -0.808 0.000 1.114 17 A CA -0.593 51.060 52.037 -0.640 0.000 0.683 17 A CB 1.507 20.377 19.000 -0.217 0.000 1.281 17 A HN 0.453 nan 8.150 nan 0.000 0.416 18 V N 0.802 120.322 119.914 -0.658 0.000 2.407 18 V HA 0.706 4.829 4.120 0.004 0.000 0.291 18 V C 0.323 176.217 176.094 -0.333 0.000 1.018 18 V CA 0.153 62.015 62.300 -0.730 0.000 0.842 18 V CB 0.986 32.114 31.823 -1.160 0.000 0.996 18 V HN 1.503 nan 8.190 nan 0.000 0.426 19 A N 3.868 126.546 122.820 -0.235 0.000 2.386 19 A HA 0.974 5.296 4.320 0.004 0.000 0.308 19 A C -1.080 176.463 177.584 -0.068 0.000 1.128 19 A CA -0.456 51.520 52.037 -0.102 0.000 0.789 19 A CB 2.000 21.008 19.000 0.012 0.000 1.325 19 A HN 0.771 nan 8.150 nan 0.000 0.437 20 D N -1.631 118.753 120.400 -0.027 0.000 2.683 20 D HA 0.620 5.262 4.640 0.004 0.000 0.246 20 D C -0.781 175.529 176.300 0.016 0.000 1.238 20 D CA 0.821 54.818 54.000 -0.005 0.000 0.759 20 D CB 1.763 42.559 40.800 -0.008 0.000 1.349 20 D HN 1.211 nan 8.370 nan 0.000 0.426 21 S N 0.228 115.942 115.700 0.023 0.000 2.663 21 S HA 0.628 5.100 4.470 0.004 0.000 0.264 21 S C -2.984 171.627 174.600 0.018 0.000 1.112 21 S CA -1.144 57.074 58.200 0.030 0.000 0.823 21 S CB 0.564 63.791 63.200 0.044 0.000 1.111 21 S HN 0.280 nan 8.310 nan 0.000 0.476 22 P HA 0.256 nan 4.420 nan 0.000 0.270 22 P C -1.634 175.669 177.300 0.004 0.000 1.223 22 P CA -1.183 61.916 63.100 -0.001 0.000 0.785 22 P CB 0.158 31.848 31.700 -0.017 0.000 0.923 23 P HA -0.236 nan 4.420 nan 0.000 0.217 23 P C 0.665 177.967 177.300 0.003 0.000 1.148 23 P CA 1.623 64.725 63.100 0.003 0.000 0.828 23 P CB -0.167 31.534 31.700 0.001 0.000 0.783 24 D N -0.602 119.798 120.400 0.000 0.000 2.378 24 D HA -0.138 4.504 4.640 0.004 0.000 0.227 24 D C 0.585 176.889 176.300 0.007 0.000 1.012 24 D CA 0.162 54.162 54.000 0.000 0.000 0.905 24 D CB -1.105 39.692 40.800 -0.005 0.000 0.895 24 D HN 0.176 nan 8.370 nan 0.000 0.532 25 Q N -0.853 118.955 119.800 0.014 0.000 2.451 25 Q HA -0.249 4.093 4.340 0.004 0.000 0.305 25 Q C -0.855 175.167 176.000 0.036 0.000 1.345 25 Q CA 0.680 56.501 55.803 0.030 0.000 0.854 25 Q CB -1.630 27.125 28.738 0.029 0.000 1.162 25 Q HN 0.530 nan 8.270 nan 0.000 0.440 26 Q N -1.378 118.435 119.800 0.022 0.000 2.315 26 Q HA 0.791 5.133 4.340 0.004 0.000 0.273 26 Q C -0.219 175.782 176.000 0.003 0.000 1.053 26 Q CA -0.056 55.758 55.803 0.018 0.000 0.817 26 Q CB 2.481 31.223 28.738 0.005 0.000 1.326 26 Q HN 0.344 nan 8.270 nan 0.000 0.423 27 G N 1.826 110.635 108.800 0.014 0.000 2.353 27 G HA2 0.142 4.105 3.960 0.004 0.000 0.308 27 G HA3 0.142 4.105 3.960 0.004 0.000 0.308 27 G C -3.178 171.765 174.900 0.072 0.000 1.418 27 G CA -1.103 43.995 45.100 -0.004 0.000 0.966 27 G HN 0.355 nan 8.290 nan 0.000 0.638 28 P HA 0.330 nan 4.420 nan 0.000 0.264 28 P C 0.045 177.517 177.300 0.287 0.000 1.193 28 P CA -0.307 62.965 63.100 0.288 0.000 0.763 28 P CB 0.717 32.784 31.700 0.612 0.000 0.810 29 L N 5.787 127.089 121.223 0.131 0.000 2.367 29 L HA 0.234 4.576 4.340 0.004 0.000 0.275 29 L C -0.754 176.142 176.870 0.044 0.000 1.129 29 L CA 0.182 55.033 54.840 0.018 0.000 0.839 29 L CB 0.504 42.509 42.059 -0.090 0.000 1.133 29 L HN 0.078 nan 8.230 nan 0.000 0.453 30 V N 6.249 126.145 119.914 -0.031 0.000 2.407 30 V HA 0.401 4.523 4.120 0.004 0.000 0.291 30 V C -0.456 175.517 176.094 -0.202 0.000 1.018 30 V CA -0.702 61.551 62.300 -0.079 0.000 0.842 30 V CB 1.800 33.528 31.823 -0.159 0.000 0.996 30 V HN 0.519 nan 8.190 nan 0.000 0.426 31 V N 6.670 126.445 119.914 -0.231 0.000 2.370 31 V HA 0.463 4.586 4.120 0.004 0.000 0.279 31 V C -0.096 175.775 176.094 -0.372 0.000 1.029 31 V CA -0.483 61.641 62.300 -0.293 0.000 0.870 31 V CB 1.521 33.166 31.823 -0.296 0.000 0.984 31 V HN 0.625 nan 8.190 nan 0.000 0.451 32 L N 6.385 127.324 121.223 -0.474 0.000 2.272 32 L HA 0.564 4.906 4.340 0.004 0.000 0.289 32 L C -0.634 175.951 176.870 -0.476 0.000 1.032 32 L CA -0.362 53.960 54.840 -0.863 0.000 0.810 32 L CB 1.196 42.345 42.059 -1.515 0.000 1.205 32 L HN 0.434 nan 8.230 nan 0.000 0.422 33 L N 3.653 124.753 121.223 -0.205 0.000 2.298 33 L HA 0.376 4.719 4.340 0.004 0.000 0.284 33 L C 0.085 177.319 176.870 0.607 0.000 1.013 33 L CA -0.923 54.015 54.840 0.164 0.000 0.824 33 L CB 0.938 43.045 42.059 0.080 0.000 1.221 33 L HN 0.626 nan 8.230 nan 0.000 0.418 34 H N 1.303 120.810 119.070 0.729 0.000 2.597 34 H HA 0.704 5.261 4.556 0.003 0.000 0.370 34 H C 0.302 175.867 175.328 0.394 0.000 1.281 34 H CA -0.183 56.213 56.048 0.581 0.000 1.422 34 H CB 0.829 30.817 29.762 0.376 0.000 1.524 34 H HN 0.524 nan 8.280 nan 0.000 0.607 35 G N -0.606 108.573 108.800 0.631 0.000 3.008 35 G HA2 0.359 4.321 3.960 0.004 0.000 0.181 35 G HA3 0.359 4.321 3.960 0.004 0.000 0.181 35 G C -1.457 173.870 174.900 0.711 0.000 1.309 35 G CA -0.849 44.617 45.100 0.610 0.000 1.009 35 G HN 0.618 nan 8.290 nan 0.000 0.584 36 F N 2.221 122.585 119.950 0.689 0.000 2.427 36 F HA 0.655 5.183 4.527 0.002 0.000 0.346 36 F C -2.141 174.118 175.800 0.766 0.000 1.120 36 F CA -2.846 55.607 58.000 0.756 0.000 1.033 36 F CB 2.579 42.115 39.000 0.892 0.000 1.126 36 F HN 0.086 nan 8.300 nan 0.000 0.462 37 P HA 0.316 nan 4.420 nan 0.000 0.224 37 P C -1.442 175.954 177.300 0.159 0.000 1.784 37 P CA -0.103 62.736 63.100 -0.435 0.000 1.198 37 P CB 1.174 32.152 31.700 -1.204 0.000 1.654 38 E N 1.123 121.562 120.200 0.398 0.000 2.573 38 E HA 0.704 5.056 4.350 0.004 0.000 0.218 38 E C -0.028 176.528 176.600 -0.073 0.000 0.777 38 E CA -0.845 55.726 56.400 0.286 0.000 0.970 38 E CB 1.167 31.027 29.700 0.267 0.000 1.666 38 E HN 0.431 nan 8.360 nan 0.000 0.384 39 S N -1.007 114.582 115.700 -0.184 0.000 2.703 39 S HA 0.084 4.556 4.470 0.004 0.000 0.273 39 S C 0.136 174.740 174.600 0.006 0.000 1.178 39 S CA -0.728 57.234 58.200 -0.395 0.000 0.838 39 S CB -0.214 62.941 63.200 -0.074 0.000 1.178 39 S HN 0.886 nan 8.310 nan 0.000 0.494 40 W N 0.390 121.874 121.300 0.306 0.000 2.350 40 W HA -0.175 4.488 4.660 0.004 0.000 0.289 40 W C 1.346 178.070 176.519 0.342 0.000 1.215 40 W CA 1.434 59.039 57.345 0.433 0.000 1.236 40 W CB -1.166 28.490 29.460 0.327 0.000 1.130 40 W HN 0.822 nan 8.180 nan 0.000 0.541 41 Y N 2.971 122.555 120.300 -1.193 0.000 2.384 41 Y HA -0.209 4.344 4.550 0.004 0.000 0.289 41 Y C 2.614 178.166 175.900 -0.581 0.000 1.152 41 Y CA 2.351 59.589 58.100 -1.437 0.000 1.258 41 Y CB -0.609 36.758 38.460 -1.821 0.000 0.979 41 Y HN -0.120 nan 8.280 nan 0.000 0.549 42 S N -1.041 114.517 115.700 -0.236 0.000 2.469 42 S HA -0.183 4.289 4.470 0.004 0.000 0.238 42 S C 0.710 174.991 174.600 -0.532 0.000 0.998 42 S CA 1.236 59.257 58.200 -0.297 0.000 0.957 42 S CB -0.495 62.512 63.200 -0.322 0.000 0.764 42 S HN 0.684 nan 8.310 nan 0.000 0.514 43 W N 1.980 123.224 121.300 -0.093 0.000 3.239 43 W HA 0.244 4.904 4.660 -0.000 0.000 0.348 43 W C 1.742 178.181 176.519 -0.134 0.000 1.183 43 W CA -0.916 56.395 57.345 -0.057 0.000 1.819 43 W CB -0.121 29.369 29.460 0.051 0.000 1.091 43 W HN 0.216 nan 8.180 nan 0.000 0.629 44 R N -0.085 120.276 120.500 -0.231 0.000 2.154 44 R HA -0.227 4.115 4.340 0.004 0.000 0.248 44 R C 0.794 176.974 176.300 -0.199 0.000 1.155 44 R CA 2.025 57.925 56.100 -0.333 0.000 0.979 44 R CB -1.114 28.669 30.300 -0.862 0.000 0.869 44 R HN 0.376 nan 8.270 nan 0.000 0.452 45 H N -0.677 118.365 119.070 -0.047 0.000 2.544 45 H HA 0.088 4.646 4.556 0.003 0.000 0.269 45 H C 1.599 176.949 175.328 0.037 0.000 0.970 45 H CA 0.475 56.517 56.048 -0.011 0.000 1.219 45 H CB 0.426 30.175 29.762 -0.022 0.000 1.421 45 H HN 0.246 nan 8.280 nan 0.000 0.555 46 Q N 0.198 120.112 119.800 0.191 0.000 2.226 46 Q HA 0.069 4.411 4.340 0.004 0.000 0.199 46 Q C 2.047 178.110 176.000 0.104 0.000 0.945 46 Q CA 0.395 56.295 55.803 0.161 0.000 0.861 46 Q CB 0.222 29.109 28.738 0.248 0.000 0.953 46 Q HN 0.405 nan 8.270 nan 0.000 0.490 47 I N 2.080 122.720 120.570 0.116 0.000 2.087 47 I HA -0.292 3.880 4.170 0.004 0.000 0.240 47 I C -0.702 175.449 176.117 0.057 0.000 1.054 47 I CA 1.646 62.991 61.300 0.074 0.000 1.311 47 I CB -1.410 36.649 38.000 0.099 0.000 1.024 47 I HN 0.233 nan 8.210 nan 0.000 0.402 48 P HA -0.161 nan 4.420 nan 0.000 0.217 48 P C 1.380 178.711 177.300 0.051 0.000 1.150 48 P CA 2.103 65.234 63.100 0.052 0.000 0.832 48 P CB 0.014 31.747 31.700 0.055 0.000 0.787 49 A N 0.376 123.230 122.820 0.056 0.000 1.873 49 A HA -0.105 4.217 4.320 0.004 0.000 0.215 49 A C 2.487 180.109 177.584 0.063 0.000 1.186 49 A CA 1.256 53.323 52.037 0.050 0.000 0.616 49 A CB -1.584 17.442 19.000 0.043 0.000 0.823 49 A HN 0.104 nan 8.150 nan 0.000 0.442 50 L N -0.760 120.499 121.223 0.061 0.000 2.046 50 L HA -0.205 4.138 4.340 0.004 0.000 0.208 50 L C 3.094 180.058 176.870 0.157 0.000 1.077 50 L CA 1.105 56.004 54.840 0.098 0.000 0.747 50 L CB -0.507 41.552 42.059 -0.000 0.000 0.896 50 L HN 0.456 nan 8.230 nan 0.000 0.432 51 A N 0.110 122.982 122.820 0.086 0.000 1.930 51 A HA -0.102 4.221 4.320 0.004 0.000 0.217 51 A C 2.363 179.975 177.584 0.046 0.000 1.175 51 A CA 1.569 53.645 52.037 0.066 0.000 0.627 51 A CB -1.127 17.896 19.000 0.039 0.000 0.815 51 A HN 0.445 nan 8.150 nan 0.000 0.443 52 G N -0.787 108.039 108.800 0.044 0.000 2.443 52 G HA2 0.104 4.066 3.960 0.004 0.000 0.219 52 G HA3 0.104 4.066 3.960 0.004 0.000 0.219 52 G C 1.366 176.273 174.900 0.011 0.000 1.131 52 G CA 1.029 46.144 45.100 0.024 0.000 0.775 52 G HN 0.817 nan 8.290 nan 0.000 0.547 53 A N -0.479 122.363 122.820 0.037 0.000 2.251 53 A HA 0.499 4.821 4.320 0.004 0.000 0.209 53 A C 1.807 179.296 177.584 -0.157 0.000 1.187 53 A CA 1.166 53.204 52.037 0.001 0.000 0.823 53 A CB -0.314 18.759 19.000 0.122 0.000 0.846 53 A HN 1.520 nan 8.150 nan 0.000 0.486 54 G N -2.239 106.480 108.800 -0.134 0.000 2.134 54 G HA2 -0.229 3.733 3.960 0.004 0.000 0.209 54 G HA3 -0.229 3.733 3.960 0.004 0.000 0.209 54 G C -0.241 174.469 174.900 -0.317 0.000 0.993 54 G CA 0.071 45.032 45.100 -0.231 0.000 0.669 54 G HN 0.376 nan 8.290 nan 0.000 0.519 55 Y N -0.138 120.150 120.300 -0.020 0.000 2.457 55 Y HA 0.683 5.236 4.550 0.006 0.000 0.333 55 Y C 1.162 177.050 175.900 -0.020 0.000 1.119 55 Y CA -0.972 57.118 58.100 -0.016 0.000 1.143 55 Y CB 1.046 39.484 38.460 -0.037 0.000 1.230 55 Y HN 0.036 nan 8.280 nan 0.000 0.469 56 R N 1.747 122.339 120.500 0.152 0.000 2.205 56 R HA 0.382 4.724 4.340 0.004 0.000 0.342 56 R C -1.072 175.220 176.300 -0.013 0.000 1.058 56 R CA -0.512 55.619 56.100 0.052 0.000 0.904 56 R CB 0.907 31.229 30.300 0.037 0.000 1.089 56 R HN 0.439 nan 8.270 nan 0.000 0.471 57 V N 4.967 124.863 119.914 -0.031 0.000 2.427 57 V HA 0.428 4.551 4.120 0.004 0.000 0.286 57 V C -0.600 175.401 176.094 -0.154 0.000 1.034 57 V CA -0.470 61.772 62.300 -0.097 0.000 0.893 57 V CB 1.744 33.529 31.823 -0.062 0.000 0.982 57 V HN 0.402 nan 8.190 nan 0.000 0.452 58 V N 6.812 126.592 119.914 -0.223 0.000 2.409 58 V HA 0.727 4.849 4.120 0.004 0.000 0.290 58 V C 0.244 176.225 176.094 -0.188 0.000 1.017 58 V CA -0.246 61.917 62.300 -0.228 0.000 0.841 58 V CB 1.319 32.926 31.823 -0.360 0.000 1.003 58 V HN 1.107 nan 8.190 nan 0.000 0.426 59 A N 6.894 129.653 122.820 -0.101 0.000 2.256 59 A HA 0.847 5.170 4.320 0.004 0.000 0.317 59 A C -0.215 177.454 177.584 0.142 0.000 1.318 59 A CA -0.470 51.581 52.037 0.023 0.000 0.894 59 A CB 0.344 19.482 19.000 0.229 0.000 1.165 59 A HN 0.989 nan 8.150 nan 0.000 0.525 60 I N -1.154 119.519 120.570 0.171 0.000 3.062 60 I HA 0.632 4.804 4.170 0.004 0.000 0.318 60 I C -0.949 175.461 176.117 0.489 0.000 1.026 60 I CA -0.861 60.579 61.300 0.232 0.000 1.096 60 I CB 1.403 39.492 38.000 0.148 0.000 1.348 60 I HN 0.276 nan 8.210 nan 0.000 0.543 61 D N 3.181 123.878 120.400 0.494 0.000 2.303 61 D HA 0.270 4.913 4.640 0.004 0.000 0.236 61 D C -0.505 176.105 176.300 0.517 0.000 1.068 61 D CA -0.152 54.227 54.000 0.631 0.000 0.830 61 D CB 1.633 42.793 40.800 0.601 0.000 1.109 61 D HN 0.563 nan 8.370 nan 0.000 0.496 62 Q N 1.011 121.119 119.800 0.513 0.000 2.535 62 Q HA 0.134 4.477 4.340 0.004 0.000 0.228 62 Q C 0.617 176.984 176.000 0.611 0.000 1.062 62 Q CA -0.349 55.718 55.803 0.440 0.000 0.967 62 Q CB 1.048 30.020 28.738 0.389 0.000 1.273 62 Q HN 0.373 nan 8.270 nan 0.000 0.554 63 R N -0.566 120.272 120.500 0.564 0.000 2.640 63 R HA 0.205 4.547 4.340 0.004 0.000 0.270 63 R C 0.705 177.469 176.300 0.773 0.000 1.024 63 R CA 0.553 56.977 56.100 0.540 0.000 1.085 63 R CB -0.139 30.407 30.300 0.410 0.000 0.963 63 R HN 0.877 nan 8.270 nan 0.000 0.426 64 G N 0.685 109.818 108.800 0.556 0.000 2.241 64 G HA2 -0.301 3.661 3.960 0.004 0.000 0.244 64 G HA3 -0.301 3.661 3.960 0.004 0.000 0.244 64 G C -0.474 174.476 174.900 0.083 0.000 0.998 64 G CA 0.262 45.602 45.100 0.399 0.000 0.621 64 G HN 0.642 nan 8.290 nan 0.000 0.519 65 Y N 0.099 120.526 120.300 0.212 0.000 2.534 65 Y HA 0.505 5.058 4.550 0.004 0.000 0.329 65 Y C 1.716 177.626 175.900 0.017 0.000 1.154 65 Y CA 0.360 58.499 58.100 0.065 0.000 1.192 65 Y CB 1.272 39.868 38.460 0.227 0.000 1.275 65 Y HN 0.767 nan 8.280 nan 0.000 0.491 66 G N 1.588 110.402 108.800 0.022 0.000 2.693 66 G HA2 -0.403 3.559 3.960 0.004 0.000 0.354 66 G HA3 -0.403 3.559 3.960 0.004 0.000 0.354 66 G C 0.979 175.851 174.900 -0.047 0.000 1.207 66 G CA 1.377 46.457 45.100 -0.032 0.000 0.958 66 G HN 0.737 nan 8.290 nan 0.000 0.560 67 R N 0.554 121.041 120.500 -0.021 0.000 2.397 67 R HA 0.374 4.716 4.340 0.004 0.000 0.241 67 R C 0.663 177.004 176.300 0.067 0.000 0.914 67 R CA 0.289 56.345 56.100 -0.074 0.000 1.071 67 R CB 0.520 30.630 30.300 -0.317 0.000 1.116 67 R HN 0.294 nan 8.270 nan 0.000 0.524 68 S N 0.694 116.492 115.700 0.164 0.000 2.617 68 S HA 0.155 4.628 4.470 0.004 0.000 0.269 68 S C 0.236 174.894 174.600 0.097 0.000 1.292 68 S CA -0.480 57.830 58.200 0.182 0.000 1.010 68 S CB 1.532 64.900 63.200 0.279 0.000 0.944 68 S HN 0.087 nan 8.310 nan 0.000 0.536 69 S N 2.461 118.184 115.700 0.038 0.000 2.642 69 S HA -0.011 4.462 4.470 0.004 0.000 0.308 69 S C 0.005 174.514 174.600 -0.152 0.000 1.255 69 S CA 0.248 58.363 58.200 -0.141 0.000 1.057 69 S CB -0.043 62.983 63.200 -0.291 0.000 0.785 69 S HN 0.351 nan 8.310 nan 0.000 0.500 70 K N 3.655 123.933 120.400 -0.204 0.000 2.347 70 K HA 0.291 4.614 4.320 0.004 0.000 0.262 70 K C -1.074 175.462 176.600 -0.107 0.000 1.052 70 K CA -0.190 56.069 56.287 -0.048 0.000 0.946 70 K CB 0.544 33.035 32.500 -0.015 0.000 1.220 70 K HN 0.476 nan 8.250 nan 0.000 0.450 71 Y N 0.687 121.116 120.300 0.215 0.000 2.320 71 Y HA 0.270 4.822 4.550 0.003 0.000 0.324 71 Y C 1.847 177.910 175.900 0.272 0.000 1.190 71 Y CA -0.444 57.746 58.100 0.149 0.000 1.215 71 Y CB 1.534 39.974 38.460 -0.032 0.000 1.221 71 Y HN 0.457 nan 8.280 nan 0.000 0.486 72 R N 1.113 121.811 120.500 0.329 0.000 2.087 72 R HA 0.107 4.449 4.340 0.004 0.000 0.216 72 R C -0.103 176.334 176.300 0.229 0.000 1.114 72 R CA 0.493 56.734 56.100 0.235 0.000 1.002 72 R CB -0.068 30.309 30.300 0.130 0.000 0.903 72 R HN 0.589 nan 8.270 nan 0.000 0.445 73 V N 1.404 121.432 119.914 0.190 0.000 2.694 73 V HA -0.036 4.087 4.120 0.004 0.000 0.306 73 V C 0.891 177.084 176.094 0.165 0.000 1.054 73 V CA -0.250 62.125 62.300 0.125 0.000 1.161 73 V CB 1.233 33.098 31.823 0.070 0.000 0.916 73 V HN 0.343 nan 8.190 nan 0.000 0.490 74 Q N 4.020 123.888 119.800 0.114 0.000 2.135 74 Q HA -0.207 4.135 4.340 0.004 0.000 0.204 74 Q C 2.053 178.154 176.000 0.169 0.000 0.981 74 Q CA 2.429 58.319 55.803 0.146 0.000 0.856 74 Q CB -0.369 28.402 28.738 0.055 0.000 0.902 74 Q HN 1.079 nan 8.270 nan 0.000 0.425 75 K N -0.069 120.381 120.400 0.082 0.000 2.360 75 K HA 0.063 4.386 4.320 0.004 0.000 0.201 75 K C 1.805 178.358 176.600 -0.078 0.000 1.046 75 K CA 1.159 57.464 56.287 0.029 0.000 0.945 75 K CB -0.162 32.343 32.500 0.009 0.000 0.750 75 K HN 0.048 nan 8.250 nan 0.000 0.464 76 A N 0.546 123.256 122.820 -0.184 0.000 2.168 76 A HA -0.011 4.311 4.320 0.004 0.000 0.215 76 A C 0.568 177.781 177.584 -0.618 0.000 1.152 76 A CA 0.424 52.161 52.037 -0.500 0.000 0.716 76 A CB -0.440 18.109 19.000 -0.752 0.000 0.794 76 A HN 0.445 nan 8.150 nan 0.000 0.465 77 Y N 0.159 120.424 120.300 -0.060 0.000 2.708 77 Y HA 0.291 4.843 4.550 0.003 0.000 0.287 77 Y C 0.739 176.527 175.900 -0.188 0.000 1.145 77 Y CA -0.599 57.402 58.100 -0.166 0.000 1.249 77 Y CB 0.046 38.457 38.460 -0.081 0.000 1.152 77 Y HN 0.149 nan 8.280 nan 0.000 0.532 78 R N 0.015 120.507 120.500 -0.014 0.000 2.560 78 R HA 0.145 4.487 4.340 0.004 0.000 0.270 78 R C 1.274 177.596 176.300 0.037 0.000 1.074 78 R CA -0.428 55.704 56.100 0.054 0.000 1.140 78 R CB 0.919 31.265 30.300 0.076 0.000 1.073 78 R HN 0.176 nan 8.270 nan 0.000 0.527 79 I N 2.269 122.920 120.570 0.135 0.000 2.145 79 I HA -0.339 3.833 4.170 0.004 0.000 0.244 79 I C 1.538 177.750 176.117 0.159 0.000 1.075 79 I CA 1.907 63.322 61.300 0.191 0.000 1.332 79 I CB -0.069 38.105 38.000 0.290 0.000 1.033 79 I HN 0.539 nan 8.210 nan 0.000 0.410 80 K N 0.021 120.499 120.400 0.130 0.000 2.147 80 K HA -0.164 4.158 4.320 0.004 0.000 0.205 80 K C 1.982 178.635 176.600 0.088 0.000 1.049 80 K CA 1.306 57.666 56.287 0.121 0.000 0.936 80 K CB -0.210 32.342 32.500 0.086 0.000 0.722 80 K HN 0.425 nan 8.250 nan 0.000 0.446 81 E N 1.051 121.271 120.200 0.032 0.000 2.072 81 E HA -0.134 4.218 4.350 0.004 0.000 0.191 81 E C 2.166 178.774 176.600 0.013 0.000 0.985 81 E CA 0.891 57.282 56.400 -0.016 0.000 0.801 81 E CB -0.192 29.444 29.700 -0.106 0.000 0.750 81 E HN 0.306 nan 8.360 nan 0.000 0.452 82 L N 0.607 121.839 121.223 0.015 0.000 2.042 82 L HA -0.173 4.170 4.340 0.004 0.000 0.210 82 L C 2.605 179.551 176.870 0.128 0.000 1.076 82 L CA 0.884 55.760 54.840 0.059 0.000 0.749 82 L CB -0.652 41.435 42.059 0.045 0.000 0.893 82 L HN -0.018 nan 8.230 nan 0.000 0.432 83 V N 0.330 120.347 119.914 0.171 0.000 2.407 83 V HA -0.190 3.932 4.120 0.004 0.000 0.248 83 V C 2.631 178.833 176.094 0.179 0.000 1.055 83 V CA 1.903 64.345 62.300 0.237 0.000 1.049 83 V CB -1.180 30.832 31.823 0.314 0.000 0.662 83 V HN 0.580 nan 8.190 nan 0.000 0.455 84 G N -0.396 108.477 108.800 0.121 0.000 2.422 84 G HA2 -0.250 3.712 3.960 0.004 0.000 0.218 84 G HA3 -0.250 3.712 3.960 0.004 0.000 0.218 84 G C 1.240 176.178 174.900 0.064 0.000 1.146 84 G CA 0.966 46.111 45.100 0.075 0.000 0.769 84 G HN 0.488 nan 8.290 nan 0.000 0.547 85 D N 0.269 120.713 120.400 0.074 0.000 2.117 85 D HA -0.094 4.548 4.640 0.004 0.000 0.197 85 D C 2.784 179.112 176.300 0.046 0.000 0.987 85 D CA 0.750 54.795 54.000 0.075 0.000 0.829 85 D CB -0.380 40.483 40.800 0.105 0.000 0.961 85 D HN 0.213 nan 8.370 nan 0.000 0.460 86 V N 0.759 120.687 119.914 0.024 0.000 2.295 86 V HA -0.218 3.905 4.120 0.004 0.000 0.246 86 V C 2.712 178.769 176.094 -0.062 0.000 1.049 86 V CA 1.063 63.307 62.300 -0.093 0.000 1.024 86 V CB -0.568 31.102 31.823 -0.255 0.000 0.648 86 V HN 0.054 nan 8.190 nan 0.000 0.447 87 V N 1.120 121.067 119.914 0.055 0.000 2.332 87 V HA -0.241 3.881 4.120 0.004 0.000 0.248 87 V C 2.655 178.774 176.094 0.042 0.000 1.055 87 V CA 2.294 64.640 62.300 0.078 0.000 1.038 87 V CB -1.516 30.292 31.823 -0.025 0.000 0.651 87 V HN 0.628 nan 8.190 nan 0.000 0.450 88 G N -0.445 108.379 108.800 0.039 0.000 2.432 88 G HA2 -0.188 3.774 3.960 0.004 0.000 0.219 88 G HA3 -0.188 3.774 3.960 0.004 0.000 0.219 88 G C 1.627 176.563 174.900 0.059 0.000 1.135 88 G CA 1.159 46.288 45.100 0.049 0.000 0.767 88 G HN 0.407 nan 8.290 nan 0.000 0.550 89 V N 0.590 120.529 119.914 0.043 0.000 2.295 89 V HA -0.123 3.999 4.120 0.004 0.000 0.246 89 V C 2.858 179.007 176.094 0.091 0.000 1.049 89 V CA 1.394 63.728 62.300 0.057 0.000 1.024 89 V CB -0.425 31.382 31.823 -0.027 0.000 0.648 89 V HN 0.262 nan 8.190 nan 0.000 0.447 90 L N 0.091 121.334 121.223 0.034 0.000 2.046 90 L HA -0.168 4.175 4.340 0.004 0.000 0.208 90 L C 2.178 179.110 176.870 0.104 0.000 1.077 90 L CA 1.862 56.736 54.840 0.057 0.000 0.747 90 L CB -0.914 41.174 42.059 0.048 0.000 0.896 90 L HN 0.318 nan 8.230 nan 0.000 0.432 91 D N -1.168 119.281 120.400 0.082 0.000 2.218 91 D HA -0.119 4.523 4.640 0.004 0.000 0.204 91 D C 2.297 178.639 176.300 0.070 0.000 0.976 91 D CA 1.157 55.198 54.000 0.067 0.000 0.853 91 D CB -0.005 40.824 40.800 0.049 0.000 0.939 91 D HN 0.222 nan 8.370 nan 0.000 0.481 92 S N -0.268 115.490 115.700 0.097 0.000 2.406 92 S HA -0.113 4.359 4.470 0.004 0.000 0.228 92 S C 1.416 176.014 174.600 -0.004 0.000 1.020 92 S CA 0.499 58.730 58.200 0.052 0.000 0.965 92 S CB -0.153 63.093 63.200 0.077 0.000 0.798 92 S HN 0.319 nan 8.310 nan 0.000 0.488 93 Y N 1.088 121.383 120.300 -0.009 0.000 2.466 93 Y HA 0.292 4.845 4.550 0.005 0.000 0.272 93 Y C 1.714 177.611 175.900 -0.005 0.000 1.169 93 Y CA -0.244 57.850 58.100 -0.010 0.000 1.285 93 Y CB -0.308 38.144 38.460 -0.014 0.000 1.078 93 Y HN 0.315 nan 8.280 nan 0.000 0.523 94 G N 0.711 109.576 108.800 0.109 0.000 2.249 94 G HA2 -0.209 3.753 3.960 0.004 0.000 0.273 94 G HA3 -0.209 3.753 3.960 0.004 0.000 0.273 94 G C 0.169 175.113 174.900 0.074 0.000 1.036 94 G CA 0.196 45.335 45.100 0.066 0.000 0.824 94 G HN 0.619 nan 8.290 nan 0.000 0.504 95 A N -0.521 122.355 122.820 0.093 0.000 2.301 95 A HA 0.733 5.055 4.320 0.004 0.000 0.298 95 A C 1.063 178.672 177.584 0.042 0.000 1.185 95 A CA 0.737 52.810 52.037 0.061 0.000 0.830 95 A CB 0.735 19.766 19.000 0.051 0.000 1.112 95 A HN 0.600 nan 8.150 nan 0.000 0.508 96 E N 2.011 122.226 120.200 0.025 0.000 2.046 96 E HA -0.127 4.225 4.350 0.004 0.000 0.190 96 E C 0.252 176.863 176.600 0.018 0.000 0.982 96 E CA 1.117 57.529 56.400 0.020 0.000 0.800 96 E CB 0.064 29.768 29.700 0.007 0.000 0.756 96 E HN 0.839 nan 8.360 nan 0.000 0.449 97 Q N -0.698 119.094 119.800 -0.014 0.000 2.458 97 Q HA 0.741 5.084 4.340 0.004 0.000 0.282 97 Q C -1.413 174.531 176.000 -0.093 0.000 1.106 97 Q CA -0.823 54.953 55.803 -0.044 0.000 0.814 97 Q CB 2.421 31.093 28.738 -0.109 0.000 1.425 97 Q HN 0.221 nan 8.270 nan 0.000 0.437 98 A N 0.726 123.473 122.820 -0.120 0.000 2.604 98 A HA 0.695 5.017 4.320 0.004 0.000 0.295 98 A C -1.850 175.594 177.584 -0.234 0.000 1.067 98 A CA -0.650 51.278 52.037 -0.182 0.000 0.683 98 A CB 0.875 19.812 19.000 -0.106 0.000 1.281 98 A HN 0.519 nan 8.150 nan 0.000 0.407 99 F N 0.855 120.777 119.950 -0.047 0.000 2.410 99 F HA 0.527 5.056 4.527 0.004 0.000 0.348 99 F C 0.306 176.030 175.800 -0.126 0.000 1.106 99 F CA -0.184 57.779 58.000 -0.062 0.000 1.163 99 F CB 1.800 40.722 39.000 -0.130 0.000 1.129 99 F HN 0.239 nan 8.300 nan 0.000 0.516 100 V N 4.718 124.672 119.914 0.067 0.000 2.483 100 V HA 0.479 4.601 4.120 0.004 0.000 0.297 100 V C -0.642 175.382 176.094 -0.116 0.000 1.027 100 V CA -0.819 61.415 62.300 -0.110 0.000 0.855 100 V CB 1.736 33.424 31.823 -0.225 0.000 0.995 100 V HN 0.463 nan 8.190 nan 0.000 0.424 101 V N 3.507 123.296 119.914 -0.209 0.000 2.459 101 V HA 0.901 5.023 4.120 0.004 0.000 0.295 101 V C 0.559 176.538 176.094 -0.191 0.000 1.029 101 V CA -0.269 61.896 62.300 -0.225 0.000 0.874 101 V CB 1.781 33.421 31.823 -0.306 0.000 0.985 101 V HN 0.971 nan 8.190 nan 0.000 0.438 102 G N 2.149 110.915 108.800 -0.057 0.000 2.687 102 G HA2 0.540 4.502 3.960 0.004 0.000 0.301 102 G HA3 0.540 4.502 3.960 0.004 0.000 0.301 102 G C -1.453 173.630 174.900 0.305 0.000 1.416 102 G CA -0.410 44.776 45.100 0.143 0.000 1.005 102 G HN 0.778 nan 8.290 nan 0.000 0.509 103 H N 2.382 121.703 119.070 0.418 0.000 2.469 103 H HA 0.452 5.008 4.556 0.000 0.000 0.342 103 H C 0.481 175.965 175.328 0.259 0.000 1.115 103 H CA 0.529 56.736 56.048 0.266 0.000 1.204 103 H CB 2.110 31.943 29.762 0.119 0.000 1.492 103 H HN 0.759 nan 8.280 nan 0.000 0.499 104 D N 2.838 122.963 120.400 -0.459 0.000 3.685 104 D HA -0.340 4.302 4.640 0.004 0.000 0.152 104 D C 0.916 177.302 176.300 0.143 0.000 0.966 104 D CA 2.369 56.263 54.000 -0.177 0.000 1.085 104 D CB -1.273 39.459 40.800 -0.113 0.000 0.521 104 D HN 0.699 nan 8.370 nan 0.000 0.543 105 W N 0.453 121.902 121.300 0.248 0.000 2.364 105 W HA 0.072 4.738 4.660 0.011 0.000 0.281 105 W C 2.451 179.153 176.519 0.306 0.000 1.219 105 W CA 1.409 58.941 57.345 0.312 0.000 1.220 105 W CB -0.572 29.120 29.460 0.386 0.000 1.127 105 W HN 0.419 nan 8.180 nan 0.000 0.556 106 G N -0.298 108.791 108.800 0.482 0.000 2.448 106 G HA2 -0.199 3.763 3.960 0.004 0.000 0.219 106 G HA3 -0.199 3.763 3.960 0.004 0.000 0.219 106 G C 1.575 176.636 174.900 0.268 0.000 1.127 106 G CA 1.029 46.346 45.100 0.362 0.000 0.766 106 G HN 0.321 nan 8.290 nan 0.000 0.552 107 A N 1.830 124.785 122.820 0.224 0.000 1.845 107 A HA 0.043 4.366 4.320 0.004 0.000 0.215 107 A C 0.741 178.461 177.584 0.228 0.000 1.195 107 A CA 1.887 53.979 52.037 0.092 0.000 0.616 107 A CB -1.237 17.884 19.000 0.201 0.000 0.832 107 A HN 0.346 nan 8.150 nan 0.000 0.443 108 P HA -0.116 nan 4.420 nan 0.000 0.217 108 P C 1.542 179.139 177.300 0.496 0.000 1.148 108 P CA 1.381 64.794 63.100 0.523 0.000 0.828 108 P CB -0.110 31.766 31.700 0.295 0.000 0.783 109 V N -0.190 119.981 119.914 0.428 0.000 2.427 109 V HA -0.214 3.908 4.120 0.004 0.000 0.248 109 V C 2.415 178.699 176.094 0.317 0.000 1.051 109 V CA 2.189 64.718 62.300 0.381 0.000 1.048 109 V CB -1.651 30.383 31.823 0.352 0.000 0.666 109 V HN 0.108 nan 8.190 nan 0.000 0.456 110 A N -1.020 121.913 122.820 0.188 0.000 1.897 110 A HA -0.183 4.139 4.320 0.004 0.000 0.215 110 A C 1.964 179.675 177.584 0.212 0.000 1.181 110 A CA 1.480 53.567 52.037 0.083 0.000 0.620 110 A CB -0.752 18.158 19.000 -0.151 0.000 0.821 110 A HN 0.642 nan 8.150 nan 0.000 0.443 111 W N 0.247 121.694 121.300 0.245 0.000 2.354 111 W HA -0.137 4.520 4.660 -0.005 0.000 0.315 111 W C 2.624 179.265 176.519 0.203 0.000 1.206 111 W CA 1.459 58.887 57.345 0.138 0.000 1.290 111 W CB -0.758 28.832 29.460 0.218 0.000 1.152 111 W HN 0.212 nan 8.180 nan 0.000 0.489 112 T N 0.610 115.535 114.554 0.619 0.000 2.803 112 T HA -0.274 4.078 4.350 0.004 0.000 0.269 112 T C 1.359 176.364 174.700 0.508 0.000 1.052 112 T CA 1.526 63.993 62.100 0.611 0.000 1.136 112 T CB -0.675 68.522 68.868 0.550 0.000 0.864 112 T HN 0.124 nan 8.240 nan 0.000 0.467 113 F N 2.297 122.443 119.950 0.327 0.000 2.102 113 F HA -0.032 4.496 4.527 0.002 0.000 0.298 113 F C 2.412 178.381 175.800 0.283 0.000 1.105 113 F CA 1.103 59.272 58.000 0.282 0.000 1.239 113 F CB -0.605 38.495 39.000 0.167 0.000 0.991 113 F HN 0.144 nan 8.300 nan 0.000 0.474 114 A N -0.196 122.808 122.820 0.306 0.000 1.898 114 A HA -0.187 4.136 4.320 0.004 0.000 0.216 114 A C 2.109 179.784 177.584 0.151 0.000 1.181 114 A CA 1.343 53.474 52.037 0.157 0.000 0.620 114 A CB -1.674 17.467 19.000 0.235 0.000 0.819 114 A HN 0.684 nan 8.150 nan 0.000 0.442 115 W N 0.620 121.920 121.300 0.001 0.000 2.332 115 W HA -0.120 4.547 4.660 0.012 0.000 0.321 115 W C 1.902 178.372 176.519 -0.081 0.000 1.219 115 W CA 1.624 58.949 57.345 -0.032 0.000 1.277 115 W CB -0.779 28.716 29.460 0.060 0.000 1.161 115 W HN 0.272 nan 8.180 nan 0.000 0.476 116 L N -1.494 119.764 121.223 0.058 0.000 2.341 116 L HA -0.064 4.278 4.340 0.004 0.000 0.214 116 L C 0.307 176.828 176.870 -0.581 0.000 1.115 116 L CA 0.844 55.513 54.840 -0.286 0.000 0.820 116 L CB -0.573 41.323 42.059 -0.272 0.000 0.944 116 L HN -0.106 nan 8.230 nan 0.000 0.452 117 H N -1.171 117.742 119.070 -0.261 0.000 2.535 117 H HA 0.144 4.702 4.556 0.003 0.000 0.232 117 H C -1.677 173.443 175.328 -0.347 0.000 1.405 117 H CA -1.325 54.502 56.048 -0.368 0.000 1.224 117 H CB 0.266 29.659 29.762 -0.616 0.000 1.763 117 H HN -0.045 nan 8.280 nan 0.000 0.529 118 P HA -0.212 nan 4.420 nan 0.000 0.218 118 P C 1.051 178.323 177.300 -0.047 0.000 1.148 118 P CA 1.365 64.431 63.100 -0.056 0.000 0.822 118 P CB 0.484 32.174 31.700 -0.017 0.000 0.784 119 D N -0.606 119.766 120.400 -0.046 0.000 2.350 119 D HA -0.149 4.494 4.640 0.004 0.000 0.216 119 D C 1.329 177.620 176.300 -0.015 0.000 0.968 119 D CA 0.672 54.658 54.000 -0.024 0.000 0.894 119 D CB -0.275 40.516 40.800 -0.015 0.000 0.909 119 D HN 0.136 nan 8.370 nan 0.000 0.520 120 R N -0.424 120.057 120.500 -0.032 0.000 2.437 120 R HA 0.173 4.515 4.340 0.004 0.000 0.257 120 R C -0.208 176.153 176.300 0.100 0.000 0.927 120 R CA -0.275 55.841 56.100 0.027 0.000 1.078 120 R CB -0.288 30.037 30.300 0.043 0.000 1.161 120 R HN 0.134 nan 8.270 nan 0.000 0.529 121 C N 1.174 120.497 119.300 0.039 0.000 2.293 121 C HA 0.663 5.125 4.460 0.004 0.000 0.323 121 C C 1.567 176.547 174.990 -0.016 0.000 1.240 121 C CA -0.447 58.643 59.018 0.119 0.000 1.497 121 C CB 0.473 28.325 27.740 0.187 0.000 2.171 121 C HN 0.552 nan 8.230 nan 0.000 0.465 122 A N 3.860 126.561 122.820 -0.198 0.000 2.119 122 A HA 0.560 4.882 4.320 0.004 0.000 0.216 122 A C 1.059 178.574 177.584 -0.115 0.000 1.152 122 A CA 0.904 52.726 52.037 -0.359 0.000 0.708 122 A CB -0.321 18.070 19.000 -1.015 0.000 0.805 122 A HN 1.701 nan 8.150 nan 0.000 0.460 123 G N -2.423 106.424 108.800 0.079 0.000 2.384 123 G HA2 0.456 4.418 3.960 0.004 0.000 0.300 123 G HA3 0.456 4.418 3.960 0.004 0.000 0.300 123 G C -1.661 173.486 174.900 0.411 0.000 1.582 123 G CA 0.189 45.503 45.100 0.356 0.000 0.875 123 G HN 0.978 nan 8.290 nan 0.000 0.628 124 V N 0.418 120.578 119.914 0.411 0.000 2.789 124 V HA 0.841 4.964 4.120 0.004 0.000 0.311 124 V C -1.082 175.007 176.094 -0.008 0.000 1.073 124 V CA -0.634 61.779 62.300 0.188 0.000 0.921 124 V CB 2.003 33.904 31.823 0.129 0.000 1.009 124 V HN 1.045 nan 8.190 nan 0.000 0.426 125 V N 5.634 125.425 119.914 -0.205 0.000 2.525 125 V HA 0.788 4.910 4.120 0.004 0.000 0.299 125 V C 0.514 176.335 176.094 -0.455 0.000 1.034 125 V CA 0.006 62.100 62.300 -0.343 0.000 0.863 125 V CB 1.598 33.264 31.823 -0.261 0.000 0.999 125 V HN 1.087 nan 8.190 nan 0.000 0.423 126 G N 4.597 113.094 108.800 -0.504 0.000 2.379 126 G HA2 0.786 4.748 3.960 0.004 0.000 0.327 126 G HA3 0.786 4.748 3.960 0.004 0.000 0.327 126 G C -0.937 174.061 174.900 0.163 0.000 1.145 126 G CA -0.522 44.397 45.100 -0.301 0.000 0.905 126 G HN 0.605 nan 8.290 nan 0.000 0.466 127 I N 1.699 122.370 120.570 0.170 0.000 2.465 127 I HA 0.372 4.544 4.170 0.004 0.000 0.291 127 I C 1.085 177.326 176.117 0.206 0.000 1.014 127 I CA -0.312 61.055 61.300 0.112 0.000 1.093 127 I CB 1.982 40.091 38.000 0.182 0.000 1.267 127 I HN 0.774 nan 8.210 nan 0.000 0.431 128 S N 4.328 120.117 115.700 0.148 0.000 1.476 128 S HA -0.168 4.304 4.470 0.004 0.000 0.242 128 S C 0.194 175.058 174.600 0.440 0.000 0.711 128 S CA 1.292 59.610 58.200 0.196 0.000 1.268 128 S CB -0.792 62.355 63.200 -0.088 0.000 1.523 128 S HN 0.427 nan 8.310 nan 0.000 0.510 129 V N 5.330 125.492 119.914 0.413 0.000 2.318 129 V HA 0.518 4.640 4.120 0.004 0.000 0.271 129 V C -1.922 174.453 176.094 0.468 0.000 1.030 129 V CA -1.070 61.431 62.300 0.336 0.000 0.844 129 V CB 1.180 33.132 31.823 0.214 0.000 1.015 129 V HN 0.521 nan 8.190 nan 0.000 0.460 130 P HA 0.129 nan 4.420 nan 0.000 0.276 130 P C -0.289 176.823 177.300 -0.313 0.000 1.244 130 P CA -0.564 62.325 63.100 -0.351 0.000 0.801 130 P CB 0.785 31.848 31.700 -1.062 0.000 1.006 131 F N 2.154 121.390 119.950 -1.190 0.000 2.593 131 F HA 0.155 4.681 4.527 -0.002 0.000 0.393 131 F C 0.642 176.065 175.800 -0.628 0.000 1.037 131 F CA -0.161 56.901 58.000 -1.564 0.000 1.195 131 F CB -0.242 37.612 39.000 -1.911 0.000 1.034 131 F HN 0.424 nan 8.300 nan 0.000 0.552 132 A N 5.790 128.108 122.820 -0.837 0.000 2.631 132 A HA 0.558 4.880 4.320 0.004 0.000 0.294 132 A C 1.137 178.400 177.584 -0.534 0.000 1.156 132 A CA 0.121 51.790 52.037 -0.613 0.000 0.963 132 A CB -0.982 17.803 19.000 -0.358 0.000 1.202 132 A HN 1.649 nan 8.150 nan 0.000 0.523 133 G N 1.739 109.748 108.800 -1.319 0.000 2.582 133 G HA2 -0.413 3.549 3.960 0.004 0.000 0.300 133 G HA3 -0.413 3.549 3.960 0.004 0.000 0.300 133 G C 1.041 175.951 174.900 0.017 0.000 1.300 133 G CA 0.881 45.504 45.100 -0.795 0.000 0.959 133 G HN 1.309 nan 8.290 nan 0.000 0.548 134 R N 0.677 121.353 120.500 0.293 0.000 2.355 134 R HA 0.096 4.438 4.340 0.004 0.000 0.219 134 R C 2.336 178.841 176.300 0.342 0.000 1.107 134 R CA 2.007 58.285 56.100 0.296 0.000 1.021 134 R CB -0.697 29.653 30.300 0.084 0.000 0.852 134 R HN 0.907 nan 8.270 nan 0.000 0.475 135 G N 0.483 109.430 108.800 0.246 0.000 2.511 135 G HA2 0.023 3.985 3.960 0.004 0.000 0.217 135 G HA3 0.023 3.985 3.960 0.004 0.000 0.217 135 G C 1.025 176.010 174.900 0.142 0.000 1.133 135 G CA 0.683 45.914 45.100 0.217 0.000 0.792 135 G HN 0.228 nan 8.290 nan 0.000 0.539 136 V N -0.642 119.342 119.914 0.117 0.000 0.542 136 V HA -0.259 3.863 4.120 0.004 0.000 0.092 136 V C 0.649 176.733 176.094 -0.016 0.000 2.107 136 V CA 2.033 64.388 62.300 0.090 0.000 3.514 136 V CB -1.242 30.645 31.823 0.107 0.000 0.805 136 V HN 0.515 nan 8.190 nan 0.000 0.840 137 I N 0.584 121.134 120.570 -0.034 0.000 2.447 137 I HA 0.710 4.882 4.170 0.004 0.000 0.287 137 I C 0.557 176.649 176.117 -0.041 0.000 1.023 137 I CA 0.127 61.407 61.300 -0.033 0.000 1.083 137 I CB 1.601 39.600 38.000 -0.001 0.000 1.245 137 I HN 0.380 nan 8.210 nan 0.000 0.434 138 G N 7.709 116.440 108.800 -0.114 0.000 2.442 138 G HA2 0.492 4.454 3.960 0.004 0.000 0.249 138 G HA3 0.492 4.454 3.960 0.004 0.000 0.249 138 G C -0.809 174.056 174.900 -0.058 0.000 1.263 138 G CA -0.387 44.594 45.100 -0.198 0.000 0.846 138 G HN 0.578 nan 8.290 nan 0.000 0.555 139 L N 2.379 123.543 121.223 -0.098 0.000 2.309 139 L HA 0.330 4.673 4.340 0.004 0.000 0.261 139 L C -1.636 175.199 176.870 -0.058 0.000 1.021 139 L CA -2.202 52.619 54.840 -0.030 0.000 0.823 139 L CB 2.717 44.760 42.059 -0.027 0.000 1.366 139 L HN 0.289 nan 8.230 nan 0.000 0.423 140 P HA -0.180 nan 4.420 nan 0.000 0.218 140 P C 1.065 178.350 177.300 -0.025 0.000 1.150 140 P CA 1.546 64.645 63.100 -0.001 0.000 0.841 140 P CB 0.306 32.014 31.700 0.012 0.000 0.784 141 G N -2.316 106.487 108.800 0.004 0.000 2.559 141 G HA2 -0.014 3.948 3.960 0.004 0.000 0.209 141 G HA3 -0.014 3.948 3.960 0.004 0.000 0.209 141 G C 0.393 175.060 174.900 -0.388 0.000 1.151 141 G CA 0.273 45.298 45.100 -0.127 0.000 0.824 141 G HN 0.303 nan 8.290 nan 0.000 0.543 142 S N 1.670 117.082 115.700 -0.480 0.000 2.516 142 S HA 0.459 4.932 4.470 0.004 0.000 0.268 142 S C -1.318 173.082 174.600 -0.332 0.000 1.251 142 S CA -1.469 56.478 58.200 -0.423 0.000 1.153 142 S CB 1.822 64.708 63.200 -0.524 0.000 1.009 142 S HN 0.067 nan 8.310 nan 0.000 0.479 143 P HA 0.050 nan 4.420 nan 0.000 0.222 143 P C 0.180 176.911 177.300 -0.949 0.000 1.153 143 P CA 0.861 63.548 63.100 -0.689 0.000 0.798 143 P CB -0.012 31.194 31.700 -0.823 0.000 0.796 144 F N -0.811 119.010 119.950 -0.215 0.000 2.835 144 F HA 0.485 5.015 4.527 0.005 0.000 0.342 144 F C 1.091 176.835 175.800 -0.094 0.000 1.202 144 F CA -0.286 57.573 58.000 -0.235 0.000 1.240 144 F CB 0.252 39.094 39.000 -0.263 0.000 1.005 144 F HN -0.079 nan 8.300 nan 0.000 0.507 145 G N 0.910 109.735 108.800 0.042 0.000 2.298 145 G HA2 -0.321 3.641 3.960 0.004 0.000 0.287 145 G HA3 -0.321 3.641 3.960 0.004 0.000 0.287 145 G C 0.688 175.737 174.900 0.248 0.000 1.075 145 G CA 0.478 45.679 45.100 0.168 0.000 0.960 145 G HN 0.417 nan 8.290 nan 0.000 0.502 146 E N -0.453 119.775 120.200 0.046 0.000 2.028 146 E HA 0.014 4.366 4.350 0.004 0.000 0.191 146 E C 1.857 178.484 176.600 0.044 0.000 0.988 146 E CA 1.212 57.641 56.400 0.048 0.000 0.799 146 E CB 0.099 29.766 29.700 -0.055 0.000 0.755 146 E HN 0.676 nan 8.360 nan 0.000 0.447 147 R N 0.471 120.877 120.500 -0.156 0.000 2.674 147 R HA 0.343 4.685 4.340 0.004 0.000 0.266 147 R C -0.364 175.641 176.300 -0.490 0.000 1.016 147 R CA -0.847 55.122 56.100 -0.218 0.000 1.062 147 R CB 0.872 31.015 30.300 -0.263 0.000 1.142 147 R HN -0.040 nan 8.270 nan 0.000 0.517 148 R N 2.399 122.504 120.500 -0.658 0.000 2.538 148 R HA 0.001 4.344 4.340 0.004 0.000 0.282 148 R C -1.786 174.029 176.300 -0.807 0.000 1.009 148 R CA -0.848 54.535 56.100 -1.194 0.000 1.063 148 R CB 0.572 30.399 30.300 -0.788 0.000 0.945 148 R HN 0.401 nan 8.270 nan 0.000 0.414 149 P HA -0.273 nan 4.420 nan 0.000 0.213 149 P C 0.993 177.792 177.300 -0.835 0.000 1.176 149 P CA 2.204 64.919 63.100 -0.642 0.000 0.919 149 P CB 0.070 31.569 31.700 -0.335 0.000 0.791 150 S N -1.330 114.120 115.700 -0.415 0.000 2.399 150 S HA -0.186 4.286 4.470 0.004 0.000 0.231 150 S C 1.622 176.119 174.600 -0.172 0.000 1.022 150 S CA 1.625 59.732 58.200 -0.154 0.000 0.983 150 S CB -1.446 61.745 63.200 -0.015 0.000 0.803 150 S HN 0.066 nan 8.310 nan 0.000 0.480 151 D N 0.742 121.006 120.400 -0.226 0.000 2.084 151 D HA -0.083 4.560 4.640 0.004 0.000 0.194 151 D C 1.644 177.869 176.300 -0.126 0.000 0.990 151 D CA 1.304 55.215 54.000 -0.148 0.000 0.826 151 D CB -0.757 39.951 40.800 -0.154 0.000 0.971 151 D HN 0.496 nan 8.370 nan 0.000 0.453 152 Y N 1.370 121.460 120.300 -0.348 0.000 2.333 152 Y HA -0.223 4.328 4.550 0.001 0.000 0.290 152 Y C 2.159 177.895 175.900 -0.274 0.000 1.144 152 Y CA 1.361 59.269 58.100 -0.319 0.000 1.228 152 Y CB -0.170 38.065 38.460 -0.375 0.000 0.985 152 Y HN 0.115 nan 8.280 nan 0.000 0.542 153 H N -0.452 118.481 119.070 -0.228 0.000 2.256 153 H HA -0.132 4.425 4.556 0.002 0.000 0.301 153 H C 2.421 177.588 175.328 -0.268 0.000 1.062 153 H CA 1.750 57.601 56.048 -0.328 0.000 1.283 153 H CB -0.980 28.750 29.762 -0.052 0.000 1.379 153 H HN 0.269 nan 8.280 nan 0.000 0.493 154 L N 0.187 121.418 121.223 0.013 0.000 1.950 154 L HA -0.208 4.134 4.340 0.004 0.000 0.233 154 L C 1.144 177.950 176.870 -0.106 0.000 1.090 154 L CA 1.531 56.353 54.840 -0.029 0.000 0.809 154 L CB -0.728 41.321 42.059 -0.016 0.000 0.905 154 L HN 0.200 nan 8.230 nan 0.000 0.439 155 E N 0.237 120.364 120.200 -0.122 0.000 2.354 155 E HA 0.269 4.622 4.350 0.004 0.000 0.269 155 E C -0.366 176.075 176.600 -0.264 0.000 1.036 155 E CA -0.316 55.996 56.400 -0.145 0.000 0.876 155 E CB 0.570 30.211 29.700 -0.098 0.000 1.009 155 E HN 0.165 nan 8.360 nan 0.000 0.416 156 L N 2.800 123.857 121.223 -0.276 0.000 3.385 156 L HA -0.215 4.127 4.340 0.004 0.000 0.550 156 L C 0.136 176.673 176.870 -0.555 0.000 1.326 156 L CA 1.319 55.910 54.840 -0.414 0.000 0.932 156 L CB -2.675 39.049 42.059 -0.559 0.000 1.684 156 L HN 0.694 nan 8.230 nan 0.000 0.848 157 A N -1.546 121.044 122.820 -0.383 0.000 2.400 157 A HA 0.588 4.911 4.320 0.004 0.000 0.202 157 A C 0.678 178.124 177.584 -0.230 0.000 2.711 157 A CA 0.900 52.695 52.037 -0.403 0.000 1.407 157 A CB 0.059 18.732 19.000 -0.545 0.000 0.690 157 A HN 1.919 nan 8.150 nan 0.000 0.481 158 G N -0.066 108.635 108.800 -0.164 0.000 2.270 158 G HA2 0.454 4.416 3.960 0.004 0.000 0.295 158 G HA3 0.454 4.416 3.960 0.004 0.000 0.295 158 G C -2.197 172.659 174.900 -0.073 0.000 1.732 158 G CA 0.191 45.234 45.100 -0.095 0.000 0.909 158 G HN -0.017 nan 8.290 nan 0.000 0.730 159 P HA 0.098 nan 4.420 nan 0.000 0.208 159 P C 1.672 178.951 177.300 -0.034 0.000 1.200 159 P CA 1.940 65.013 63.100 -0.046 0.000 0.924 159 P CB 0.366 32.043 31.700 -0.039 0.000 0.774 160 G N -1.150 107.633 108.800 -0.029 0.000 3.805 160 G HA2 0.162 4.124 3.960 0.004 0.000 0.290 160 G HA3 0.162 4.124 3.960 0.004 0.000 0.290 160 G C 0.270 175.157 174.900 -0.022 0.000 1.077 160 G CA -0.260 44.827 45.100 -0.023 0.000 0.852 160 G HN 0.097 nan 8.290 nan 0.000 0.531 161 R N -1.018 119.469 120.500 -0.022 0.000 2.810 161 R HA 0.773 5.115 4.340 0.004 0.000 0.245 161 R C -1.296 175.004 176.300 -0.001 0.000 1.168 161 R CA -0.794 55.298 56.100 -0.015 0.000 1.096 161 R CB 2.016 32.311 30.300 -0.008 0.000 1.259 161 R HN -0.024 nan 8.270 nan 0.000 0.518 162 V N 0.554 120.479 119.914 0.018 0.000 2.733 162 V HA 0.211 4.333 4.120 0.004 0.000 0.306 162 V C -0.889 175.293 176.094 0.147 0.000 1.084 162 V CA -0.916 61.415 62.300 0.052 0.000 0.905 162 V CB 2.287 34.110 31.823 -0.000 0.000 1.010 162 V HN 0.677 nan 8.190 nan 0.000 0.424 163 W N 5.400 126.633 121.300 -0.111 0.000 2.303 163 W HA 0.148 4.808 4.660 -0.001 0.000 0.318 163 W C 1.268 177.685 176.519 -0.170 0.000 1.362 163 W CA -0.490 56.753 57.345 -0.169 0.000 1.234 163 W CB 0.764 30.019 29.460 -0.342 0.000 1.248 163 W HN 0.981 nan 8.180 nan 0.000 0.546 164 Y N 2.611 122.553 120.300 -0.596 0.000 2.181 164 Y HA -0.355 4.197 4.550 0.003 0.000 0.284 164 Y C 1.912 177.283 175.900 -0.882 0.000 1.179 164 Y CA 2.187 59.877 58.100 -0.683 0.000 1.179 164 Y CB -0.850 37.108 38.460 -0.837 0.000 0.973 164 Y HN 0.487 nan 8.280 nan 0.000 0.519 165 Q N 0.452 118.990 119.800 -2.103 0.000 2.124 165 Q HA -0.169 4.173 4.340 0.004 0.000 0.202 165 Q C 1.724 177.448 176.000 -0.460 0.000 0.977 165 Q CA 1.577 56.570 55.803 -1.350 0.000 0.850 165 Q CB -0.188 27.850 28.738 -1.165 0.000 0.901 165 Q HN 0.659 nan 8.270 nan 0.000 0.429 166 D N -0.404 119.815 120.400 -0.303 0.000 2.183 166 D HA -0.153 4.489 4.640 0.004 0.000 0.203 166 D C 1.621 177.970 176.300 0.081 0.000 0.969 166 D CA 0.832 54.825 54.000 -0.011 0.000 0.842 166 D CB -0.123 40.719 40.800 0.071 0.000 0.957 166 D HN 0.240 nan 8.370 nan 0.000 0.484 167 Y N 1.256 121.509 120.300 -0.079 0.000 2.163 167 Y HA -0.209 4.343 4.550 0.003 0.000 0.288 167 Y C 2.052 178.034 175.900 0.136 0.000 1.136 167 Y CA 1.009 59.129 58.100 0.034 0.000 1.147 167 Y CB -0.592 37.896 38.460 0.047 0.000 0.987 167 Y HN -0.214 nan 8.280 nan 0.000 0.509 168 F N 0.257 120.054 119.950 -0.254 0.000 2.120 168 F HA -0.211 4.319 4.527 0.005 0.000 0.300 168 F C 2.698 178.372 175.800 -0.210 0.000 1.095 168 F CA 1.139 58.901 58.000 -0.397 0.000 1.249 168 F CB -1.542 37.027 39.000 -0.719 0.000 0.995 168 F HN 0.161 nan 8.300 nan 0.000 0.480 169 A N -0.345 122.557 122.820 0.137 0.000 1.972 169 A HA -0.115 4.207 4.320 0.004 0.000 0.219 169 A C 2.421 180.139 177.584 0.224 0.000 1.169 169 A CA 1.658 53.821 52.037 0.210 0.000 0.635 169 A CB -1.156 17.930 19.000 0.144 0.000 0.810 169 A HN 0.190 nan 8.150 nan 0.000 0.446 170 V N -0.793 119.185 119.914 0.107 0.000 2.490 170 V HA -0.267 3.855 4.120 0.004 0.000 0.250 170 V C 1.124 177.234 176.094 0.027 0.000 1.061 170 V CA 1.684 64.038 62.300 0.090 0.000 1.064 170 V CB -1.103 30.761 31.823 0.069 0.000 0.670 170 V HN 0.794 nan 8.190 nan 0.000 0.461 171 Q N -0.549 119.209 119.800 -0.070 0.000 2.468 171 Q HA -0.287 4.055 4.340 0.004 0.000 0.289 171 Q C 0.603 176.534 176.000 -0.115 0.000 1.299 171 Q CA 0.983 56.716 55.803 -0.117 0.000 0.838 171 Q CB -0.951 27.751 28.738 -0.060 0.000 1.195 171 Q HN 0.740 nan 8.270 nan 0.000 0.456 172 D N -2.006 118.311 120.400 -0.139 0.000 3.045 172 D HA 0.119 4.761 4.640 0.004 0.000 0.196 172 D C 1.623 177.856 176.300 -0.112 0.000 1.520 172 D CA 1.035 54.982 54.000 -0.088 0.000 1.466 172 D CB -0.575 40.211 40.800 -0.024 0.000 1.152 172 D HN 0.104 nan 8.370 nan 0.000 0.254 173 G N 1.494 110.254 108.800 -0.066 0.000 2.446 173 G HA2 -0.234 3.728 3.960 0.004 0.000 0.217 173 G HA3 -0.234 3.728 3.960 0.004 0.000 0.217 173 G C 1.708 176.537 174.900 -0.118 0.000 1.168 173 G CA 1.304 46.418 45.100 0.023 0.000 0.771 173 G HN 0.366 nan 8.290 nan 0.000 0.551 174 I N 1.181 121.432 120.570 -0.531 0.000 2.118 174 I HA -0.190 3.983 4.170 0.004 0.000 0.241 174 I C 2.610 178.431 176.117 -0.493 0.000 1.070 174 I CA 1.165 62.096 61.300 -0.617 0.000 1.327 174 I CB -0.296 37.192 38.000 -0.854 0.000 1.034 174 I HN 0.251 nan 8.210 nan 0.000 0.405 175 I N -0.433 119.887 120.570 -0.417 0.000 2.252 175 I HA -0.286 3.886 4.170 0.004 0.000 0.245 175 I C 2.286 178.225 176.117 -0.296 0.000 1.102 175 I CA 1.663 62.733 61.300 -0.382 0.000 1.385 175 I CB -0.737 37.127 38.000 -0.228 0.000 1.064 175 I HN 0.239 nan 8.210 nan 0.000 0.414 176 T N 0.680 115.120 114.554 -0.192 0.000 2.684 176 T HA -0.241 4.111 4.350 0.004 0.000 0.267 176 T C 1.717 176.343 174.700 -0.122 0.000 1.036 176 T CA 1.929 63.958 62.100 -0.118 0.000 1.148 176 T CB -0.369 68.466 68.868 -0.056 0.000 0.863 176 T HN 0.610 nan 8.240 nan 0.000 0.436 177 E N 0.872 120.997 120.200 -0.125 0.000 2.150 177 E HA -0.080 4.272 4.350 0.004 0.000 0.193 177 E C 2.130 178.615 176.600 -0.192 0.000 0.985 177 E CA 0.963 57.322 56.400 -0.069 0.000 0.814 177 E CB -0.484 29.253 29.700 0.061 0.000 0.752 177 E HN 0.480 nan 8.360 nan 0.000 0.466 178 I N 1.314 121.569 120.570 -0.525 0.000 2.163 178 I HA -0.194 3.978 4.170 0.004 0.000 0.240 178 I C 2.325 178.247 176.117 -0.324 0.000 1.081 178 I CA 1.088 61.913 61.300 -0.792 0.000 1.353 178 I CB -0.331 36.869 38.000 -1.334 0.000 1.054 178 I HN 0.085 nan 8.210 nan 0.000 0.407 179 E N 1.105 121.161 120.200 -0.240 0.000 2.267 179 E HA -0.231 4.121 4.350 0.004 0.000 0.197 179 E C 1.879 178.455 176.600 -0.040 0.000 0.998 179 E CA 1.027 57.368 56.400 -0.098 0.000 0.830 179 E CB -0.314 29.340 29.700 -0.077 0.000 0.751 179 E HN 0.596 nan 8.360 nan 0.000 0.491 180 E N 0.352 120.532 120.200 -0.034 0.000 2.153 180 E HA -0.134 4.218 4.350 0.004 0.000 0.194 180 E C 0.251 176.871 176.600 0.034 0.000 0.988 180 E CA 0.956 57.359 56.400 0.005 0.000 0.811 180 E CB 0.099 29.809 29.700 0.017 0.000 0.746 180 E HN 0.010 nan 8.360 nan 0.000 0.466 181 D N -0.734 119.701 120.400 0.059 0.000 2.668 181 D HA 0.043 4.685 4.640 0.004 0.000 0.234 181 D C -0.042 176.353 176.300 0.157 0.000 1.349 181 D CA -0.129 53.932 54.000 0.101 0.000 0.889 181 D CB 0.121 40.991 40.800 0.116 0.000 1.520 181 D HN 0.007 nan 8.370 nan 0.000 0.521 182 L N 2.758 124.053 121.223 0.120 0.000 2.056 182 L HA 0.037 4.379 4.340 0.004 0.000 0.207 182 L C 2.352 179.362 176.870 0.234 0.000 1.078 182 L CA 1.135 56.071 54.840 0.161 0.000 0.749 182 L CB 0.035 42.186 42.059 0.154 0.000 0.901 182 L HN 0.299 nan 8.230 nan 0.000 0.433 183 R N -0.379 120.230 120.500 0.181 0.000 2.083 183 R HA -0.157 4.185 4.340 0.004 0.000 0.237 183 R C 2.138 178.562 176.300 0.206 0.000 1.137 183 R CA 1.637 57.841 56.100 0.173 0.000 0.951 183 R CB -0.674 29.696 30.300 0.115 0.000 0.851 183 R HN 0.517 nan 8.270 nan 0.000 0.434 184 G N -0.488 108.448 108.800 0.227 0.000 2.422 184 G HA2 -0.296 3.666 3.960 0.004 0.000 0.218 184 G HA3 -0.296 3.666 3.960 0.004 0.000 0.218 184 G C 1.114 176.252 174.900 0.397 0.000 1.146 184 G CA 0.558 45.838 45.100 0.301 0.000 0.769 184 G HN 0.521 nan 8.290 nan 0.000 0.547 185 W N 1.123 122.541 121.300 0.198 0.000 2.355 185 W HA 0.007 4.669 4.660 0.005 0.000 0.309 185 W C 2.476 179.022 176.519 0.044 0.000 1.206 185 W CA 1.229 58.703 57.345 0.215 0.000 1.284 185 W CB -0.243 29.281 29.460 0.106 0.000 1.145 185 W HN 0.102 nan 8.180 nan 0.000 0.502 186 L N -0.261 121.138 121.223 0.293 0.000 2.012 186 L HA -0.260 4.083 4.340 0.004 0.000 0.210 186 L C 2.439 179.213 176.870 -0.161 0.000 1.073 186 L CA 1.182 56.056 54.840 0.056 0.000 0.748 186 L CB -1.409 40.724 42.059 0.122 0.000 0.891 186 L HN 0.099 nan 8.230 nan 0.000 0.431 187 L N 0.389 121.595 121.223 -0.029 0.000 2.012 187 L HA -0.119 4.223 4.340 0.004 0.000 0.210 187 L C 2.356 179.021 176.870 -0.341 0.000 1.073 187 L CA 2.281 57.078 54.840 -0.072 0.000 0.748 187 L CB -1.295 40.817 42.059 0.089 0.000 0.891 187 L HN 0.162 nan 8.230 nan 0.000 0.431 188 G N -0.418 108.073 108.800 -0.515 0.000 2.587 188 G HA2 -0.337 3.625 3.960 0.004 0.000 0.217 188 G HA3 -0.337 3.625 3.960 0.004 0.000 0.217 188 G C 1.616 175.751 174.900 -1.275 0.000 1.240 188 G CA 1.090 45.528 45.100 -1.105 0.000 0.794 188 G HN 0.435 nan 8.290 nan 0.000 0.580 189 L N 0.763 121.003 121.223 -1.639 0.000 2.021 189 L HA -0.123 4.220 4.340 0.004 0.000 0.215 189 L C 3.041 179.592 176.870 -0.531 0.000 1.074 189 L CA 2.890 56.957 54.840 -1.288 0.000 0.760 189 L CB -0.995 40.482 42.059 -0.969 0.000 0.889 189 L HN 0.271 nan 8.230 nan 0.000 0.433 190 T N -1.617 112.619 114.554 -0.530 0.000 2.684 190 T HA -0.280 4.072 4.350 0.004 0.000 0.267 190 T C 1.644 176.230 174.700 -0.191 0.000 1.036 190 T CA 2.058 63.807 62.100 -0.585 0.000 1.148 190 T CB -0.599 67.573 68.868 -1.161 0.000 0.863 190 T HN 0.506 nan 8.240 nan 0.000 0.436 191 Y N 1.796 121.887 120.300 -0.348 0.000 2.163 191 Y HA -0.143 4.411 4.550 0.008 0.000 0.288 191 Y C 2.667 178.498 175.900 -0.114 0.000 1.136 191 Y CA 1.483 59.478 58.100 -0.175 0.000 1.147 191 Y CB -0.899 37.424 38.460 -0.229 0.000 0.987 191 Y HN 0.122 nan 8.280 nan 0.000 0.509 192 T N 0.196 114.581 114.554 -0.282 0.000 2.597 192 T HA -0.238 4.114 4.350 0.004 0.000 0.267 192 T C 1.820 176.374 174.700 -0.244 0.000 1.053 192 T CA 2.791 64.720 62.100 -0.286 0.000 1.165 192 T CB -1.041 67.650 68.868 -0.295 0.000 0.863 192 T HN 0.374 nan 8.240 nan 0.000 0.427 193 V N 0.885 120.714 119.914 -0.142 0.000 3.573 193 V HA 0.199 4.322 4.120 0.004 0.000 0.270 193 V C 1.152 177.204 176.094 -0.070 0.000 1.221 193 V CA 0.088 62.308 62.300 -0.133 0.000 1.163 193 V CB -1.303 30.390 31.823 -0.217 0.000 0.847 193 V HN 0.474 nan 8.190 nan 0.000 0.468 194 S N 0.845 116.561 115.700 0.026 0.000 2.617 194 S HA 0.504 4.977 4.470 0.004 0.000 0.259 194 S C 1.534 176.084 174.600 -0.083 0.000 1.301 194 S CA 0.223 58.484 58.200 0.102 0.000 0.984 194 S CB 0.933 64.296 63.200 0.273 0.000 0.954 194 S HN 0.566 nan 8.310 nan 0.000 0.572 195 G N 1.160 109.924 108.800 -0.061 0.000 2.453 195 G HA2 -0.206 3.757 3.960 0.004 0.000 0.215 195 G HA3 -0.206 3.757 3.960 0.004 0.000 0.215 195 G C 1.355 176.168 174.900 -0.145 0.000 1.201 195 G CA 0.863 45.922 45.100 -0.068 0.000 0.784 195 G HN 0.882 nan 8.290 nan 0.000 0.545 196 E N 1.208 121.367 120.200 -0.069 0.000 2.265 196 E HA -0.023 4.329 4.350 0.004 0.000 0.196 196 E C 2.432 178.885 176.600 -0.243 0.000 0.996 196 E CA 1.171 57.530 56.400 -0.068 0.000 0.832 196 E CB -1.141 28.637 29.700 0.130 0.000 0.756 196 E HN 0.378 nan 8.360 nan 0.000 0.491 197 G N 0.853 109.335 108.800 -0.529 0.000 2.396 197 G HA2 -0.122 3.841 3.960 0.004 0.000 0.214 197 G HA3 -0.122 3.841 3.960 0.004 0.000 0.214 197 G C 1.634 176.312 174.900 -0.370 0.000 1.166 197 G CA 0.630 45.266 45.100 -0.774 0.000 0.793 197 G HN 0.047 nan 8.290 nan 0.000 0.533 198 M N 0.222 119.632 119.600 -0.318 0.000 2.132 198 M HA 0.161 4.643 4.480 0.004 0.000 0.263 198 M C 2.653 178.742 176.300 -0.353 0.000 1.065 198 M CA 1.035 56.170 55.300 -0.275 0.000 1.122 198 M CB -0.838 31.624 32.600 -0.231 0.000 1.365 198 M HN 0.239 nan 8.290 nan 0.000 0.411 199 M N -0.542 118.777 119.600 -0.469 0.000 2.229 199 M HA -0.115 4.368 4.480 0.004 0.000 0.264 199 M C 2.301 178.464 176.300 -0.229 0.000 1.063 199 M CA 1.410 56.426 55.300 -0.473 0.000 1.114 199 M CB -0.566 31.765 32.600 -0.448 0.000 1.387 199 M HN 0.277 nan 8.290 nan 0.000 0.420 200 A N 0.720 123.443 122.820 -0.162 0.000 1.841 200 A HA -0.042 4.281 4.320 0.004 0.000 0.214 200 A C 2.412 179.961 177.584 -0.058 0.000 1.195 200 A CA 1.870 53.869 52.037 -0.065 0.000 0.611 200 A CB -1.157 17.845 19.000 0.003 0.000 0.835 200 A HN 0.453 nan 8.150 nan 0.000 0.443 201 A N -1.076 121.700 122.820 -0.072 0.000 1.958 201 A HA -0.186 4.137 4.320 0.004 0.000 0.221 201 A C 2.282 179.839 177.584 -0.045 0.000 1.178 201 A CA 2.632 54.642 52.037 -0.045 0.000 0.642 201 A CB -1.361 17.606 19.000 -0.054 0.000 0.816 201 A HN 0.472 nan 8.150 nan 0.000 0.453 202 T N -0.875 113.631 114.554 -0.080 0.000 2.812 202 T HA -0.078 4.274 4.350 0.004 0.000 0.264 202 T C 1.903 176.578 174.700 -0.041 0.000 1.042 202 T CA 1.445 63.509 62.100 -0.060 0.000 1.140 202 T CB -0.159 68.653 68.868 -0.093 0.000 0.870 202 T HN 0.661 nan 8.240 nan 0.000 0.445 203 K N 1.547 121.916 120.400 -0.052 0.000 2.286 203 K HA -0.031 4.291 4.320 0.004 0.000 0.203 203 K C 1.319 177.912 176.600 -0.011 0.000 1.045 203 K CA 1.086 57.356 56.287 -0.028 0.000 0.935 203 K CB -0.190 32.295 32.500 -0.026 0.000 0.737 203 K HN 0.268 nan 8.250 nan 0.000 0.460 204 A N 0.391 123.206 122.820 -0.010 0.000 3.019 204 A HA 0.379 4.701 4.320 0.004 0.000 0.262 204 A C 1.427 179.012 177.584 0.001 0.000 1.509 204 A CA 0.517 52.554 52.037 0.001 0.000 1.159 204 A CB -0.574 18.430 19.000 0.006 0.000 1.042 204 A HN 0.430 nan 8.150 nan 0.000 0.641 205 A N -0.534 122.286 122.820 0.000 0.000 1.896 205 A HA 0.112 4.434 4.320 0.004 0.000 0.220 205 A C 1.213 178.801 177.584 0.006 0.000 1.206 205 A CA 2.338 54.377 52.037 0.004 0.000 0.647 205 A CB -0.439 18.564 19.000 0.006 0.000 0.828 205 A HN 1.539 nan 8.150 nan 0.000 0.455 215 M N 3.359 122.968 119.600 0.014 0.000 2.431 215 M HA 0.293 4.775 4.480 0.004 0.000 0.213 215 M C -1.612 174.693 176.300 0.008 0.000 0.955 215 M CA 0.523 55.828 55.300 0.008 0.000 0.844 215 M CB 1.175 33.778 32.600 0.006 0.000 2.440 215 M HN 1.042 nan 8.290 nan 0.000 0.434 216 D N 5.812 126.215 120.400 0.005 0.000 4.597 216 D HA -0.123 4.520 4.640 0.004 0.000 0.234 216 D C -2.142 174.164 176.300 0.010 0.000 1.052 216 D CA 0.338 54.339 54.000 0.002 0.000 1.265 216 D CB 0.473 41.269 40.800 -0.007 0.000 0.738 216 D HN 0.446 nan 8.370 nan 0.000 0.372 217 P HA -0.025 nan 4.420 nan 0.000 0.219 217 P C 1.898 179.215 177.300 0.029 0.000 1.150 217 P CA 0.634 63.759 63.100 0.041 0.000 0.814 217 P CB 0.100 31.829 31.700 0.049 0.000 0.787 218 I N 0.226 120.794 120.570 -0.003 0.000 2.423 218 I HA -0.246 3.926 4.170 0.004 0.000 0.254 218 I C 1.094 177.163 176.117 -0.079 0.000 1.151 218 I CA 1.853 63.126 61.300 -0.044 0.000 1.421 218 I CB -0.795 37.181 38.000 -0.041 0.000 1.079 218 I HN 0.099 nan 8.210 nan 0.000 0.431 219 D N -1.022 119.351 120.400 -0.046 0.000 2.395 219 D HA 0.039 4.682 4.640 0.004 0.000 0.213 219 D C 1.469 177.761 176.300 -0.013 0.000 1.110 219 D CA 0.012 53.981 54.000 -0.051 0.000 0.835 219 D CB -0.043 40.730 40.800 -0.045 0.000 0.965 219 D HN 0.047 nan 8.370 nan 0.000 0.505 220 V N 0.506 120.431 119.914 0.019 0.000 2.649 220 V HA -0.057 4.065 4.120 0.004 0.000 0.248 220 V C 2.304 178.457 176.094 0.099 0.000 1.054 220 V CA 0.837 63.173 62.300 0.059 0.000 1.073 220 V CB -0.326 31.547 31.823 0.083 0.000 0.699 220 V HN 0.289 nan 8.190 nan 0.000 0.463 221 I N -0.484 120.143 120.570 0.094 0.000 2.226 221 I HA -0.172 4.001 4.170 0.004 0.000 0.245 221 I C 1.545 177.712 176.117 0.084 0.000 1.100 221 I CA 1.107 62.488 61.300 0.134 0.000 1.374 221 I CB -0.256 37.666 38.000 -0.129 0.000 1.057 221 I HN 0.262 nan 8.210 nan 0.000 0.413 222 R N 0.566 121.061 120.500 -0.008 0.000 2.774 222 R HA 0.280 4.622 4.340 0.004 0.000 0.269 222 R C 1.160 177.480 176.300 0.032 0.000 1.068 222 R CA 0.522 56.619 56.100 -0.005 0.000 1.180 222 R CB 0.064 30.334 30.300 -0.050 0.000 1.077 222 R HN 0.299 nan 8.270 nan 0.000 0.513 223 A N -0.395 122.442 122.820 0.030 0.000 3.132 223 A HA -0.181 4.141 4.320 0.004 0.000 0.266 223 A C 0.720 178.335 177.584 0.051 0.000 1.216 223 A CA 1.328 53.384 52.037 0.031 0.000 0.985 223 A CB -2.201 16.812 19.000 0.021 0.000 1.102 223 A HN 0.906 nan 8.150 nan 0.000 0.833 224 G N -1.883 106.966 108.800 0.082 0.000 2.502 224 G HA2 0.529 4.492 3.960 0.004 0.000 0.305 224 G HA3 0.529 4.492 3.960 0.004 0.000 0.305 224 G C -1.016 173.937 174.900 0.088 0.000 1.190 224 G CA -0.722 44.441 45.100 0.105 0.000 0.933 224 G HN 0.111 nan 8.290 nan 0.000 0.503 225 P HA -0.006 nan 4.420 nan 0.000 0.218 225 P C 1.577 178.896 177.300 0.031 0.000 1.149 225 P CA 0.731 63.861 63.100 0.049 0.000 0.817 225 P CB 0.175 31.896 31.700 0.035 0.000 0.785 226 L N -2.224 119.006 121.223 0.012 0.000 2.612 226 L HA 0.097 4.439 4.340 0.004 0.000 0.230 226 L C 0.632 177.554 176.870 0.088 0.000 1.140 226 L CA -0.159 54.607 54.840 -0.122 0.000 0.896 226 L CB -0.312 41.442 42.059 -0.508 0.000 1.065 226 L HN 0.003 nan 8.230 nan 0.000 0.447 227 C N 2.981 122.379 119.300 0.164 0.000 2.225 227 C HA 0.494 4.956 4.460 0.004 0.000 0.323 227 C C 0.527 175.565 174.990 0.079 0.000 1.164 227 C CA -0.966 58.170 59.018 0.198 0.000 1.565 227 C CB -0.623 27.219 27.740 0.169 0.000 2.124 227 C HN 0.322 nan 8.230 nan 0.000 0.461 228 M N 4.699 124.324 119.600 0.042 0.000 2.598 228 M HA 0.770 5.252 4.480 0.004 0.000 0.317 228 M C -0.097 176.180 176.300 -0.039 0.000 1.201 228 M CA -0.368 54.915 55.300 -0.028 0.000 0.971 228 M CB 1.543 34.083 32.600 -0.101 0.000 1.657 228 M HN 0.501 nan 8.290 nan 0.000 0.470 229 A N 1.272 124.060 122.820 -0.053 0.000 2.320 229 A HA 0.318 4.640 4.320 0.004 0.000 0.287 229 A C -0.187 177.355 177.584 -0.070 0.000 1.181 229 A CA -0.547 51.462 52.037 -0.047 0.000 0.831 229 A CB -0.097 18.881 19.000 -0.037 0.000 1.102 229 A HN 0.907 nan 8.150 nan 0.000 0.513 230 E N 1.126 121.293 120.200 -0.055 0.000 2.868 230 E HA 0.198 4.550 4.350 0.004 0.000 0.246 230 E C 1.187 177.753 176.600 -0.056 0.000 0.962 230 E CA 1.308 57.674 56.400 -0.056 0.000 0.955 230 E CB 0.038 29.721 29.700 -0.028 0.000 0.903 230 E HN 1.237 nan 8.360 nan 0.000 0.524 231 G N 1.840 110.595 108.800 -0.076 0.000 2.238 231 G HA2 -0.233 3.730 3.960 0.004 0.000 0.217 231 G HA3 -0.233 3.730 3.960 0.004 0.000 0.217 231 G C 0.368 175.225 174.900 -0.072 0.000 0.996 231 G CA -0.156 44.912 45.100 -0.054 0.000 0.632 231 G HN 0.798 nan 8.290 nan 0.000 0.503 232 A N 0.104 122.858 122.820 -0.109 0.000 2.240 232 A HA 0.877 5.199 4.320 0.004 0.000 0.292 232 A C 0.514 178.001 177.584 -0.163 0.000 1.121 232 A CA -0.200 51.773 52.037 -0.107 0.000 0.851 232 A CB 0.546 19.489 19.000 -0.094 0.000 1.167 232 A HN 0.465 nan 8.150 nan 0.000 0.503 233 R N -0.353 120.080 120.500 -0.111 0.000 2.514 233 R HA 0.355 4.698 4.340 0.004 0.000 0.301 233 R C 0.494 176.725 176.300 -0.114 0.000 0.962 233 R CA -0.817 55.236 56.100 -0.078 0.000 0.882 233 R CB 1.261 31.565 30.300 0.007 0.000 1.143 233 R HN 0.614 nan 8.270 nan 0.000 0.452 234 L N 3.557 124.753 121.223 -0.046 0.000 2.079 234 L HA -0.203 4.139 4.340 0.004 0.000 0.210 234 L C 2.200 178.764 176.870 -0.510 0.000 1.081 234 L CA 1.937 56.727 54.840 -0.082 0.000 0.752 234 L CB -0.351 41.872 42.059 0.275 0.000 0.896 234 L HN 0.629 nan 8.230 nan 0.000 0.433 235 K N -0.754 119.317 120.400 -0.547 0.000 2.218 235 K HA -0.231 4.091 4.320 0.004 0.000 0.205 235 K C 1.461 177.718 176.600 -0.571 0.000 1.046 235 K CA 1.685 57.372 56.287 -1.000 0.000 0.933 235 K CB -0.193 32.208 32.500 -0.165 0.000 0.728 235 K HN 0.409 nan 8.250 nan 0.000 0.454 236 D N 0.135 120.369 120.400 -0.278 0.000 2.218 236 D HA -0.126 4.516 4.640 0.004 0.000 0.204 236 D C 1.298 177.558 176.300 -0.067 0.000 0.976 236 D CA 1.213 55.145 54.000 -0.115 0.000 0.853 236 D CB 0.086 40.840 40.800 -0.077 0.000 0.939 236 D HN 0.382 nan 8.370 nan 0.000 0.481 237 A N -0.290 122.462 122.820 -0.114 0.000 2.308 237 A HA 0.129 4.451 4.320 0.004 0.000 0.217 237 A C 0.355 178.038 177.584 0.165 0.000 1.216 237 A CA -0.379 51.669 52.037 0.019 0.000 0.864 237 A CB -0.103 18.907 19.000 0.017 0.000 0.902 237 A HN -0.087 nan 8.150 nan 0.000 0.499 238 F N -0.186 119.753 119.950 -0.018 0.000 2.490 238 F HA 0.353 4.883 4.527 0.004 0.000 0.336 238 F C 0.466 176.247 175.800 -0.031 0.000 1.178 238 F CA -0.812 57.117 58.000 -0.119 0.000 1.301 238 F CB 0.576 39.407 39.000 -0.282 0.000 1.175 238 F HN -0.148 nan 8.300 nan 0.000 0.593 239 V N 2.974 122.925 119.914 0.062 0.000 2.540 239 V HA 0.363 4.485 4.120 0.004 0.000 0.302 239 V C -1.063 175.032 176.094 0.001 0.000 1.035 239 V CA -0.950 61.446 62.300 0.161 0.000 0.873 239 V CB 1.655 33.609 31.823 0.219 0.000 0.992 239 V HN 0.447 nan 8.190 nan 0.000 0.428 240 Y N 4.914 125.242 120.300 0.047 0.000 2.377 240 Y HA 0.606 5.160 4.550 0.006 0.000 0.339 240 Y C -1.895 173.757 175.900 -0.413 0.000 1.011 240 Y CA -2.771 55.242 58.100 -0.145 0.000 1.093 240 Y CB 1.446 39.861 38.460 -0.074 0.000 1.201 240 Y HN 0.446 nan 8.280 nan 0.000 0.455 241 P HA 0.166 nan 4.420 nan 0.000 0.277 241 P C -0.184 176.956 177.300 -0.268 0.000 1.240 241 P CA -0.247 62.407 63.100 -0.743 0.000 0.798 241 P CB 1.532 32.646 31.700 -0.977 0.000 0.979 242 E N -0.107 119.990 120.200 -0.172 0.000 2.204 242 E HA -0.043 4.309 4.350 0.004 0.000 0.194 242 E C 0.658 177.210 176.600 -0.081 0.000 0.989 242 E CA 1.066 57.414 56.400 -0.086 0.000 0.824 242 E CB 0.159 29.829 29.700 -0.050 0.000 0.756 242 E HN 0.667 nan 8.360 nan 0.000 0.477 243 T N -2.716 111.777 114.554 -0.101 0.000 2.883 243 T HA 0.415 4.767 4.350 0.004 0.000 0.301 243 T C -0.191 174.449 174.700 -0.099 0.000 1.158 243 T CA -1.057 60.996 62.100 -0.077 0.000 1.007 243 T CB 1.550 70.391 68.868 -0.046 0.000 1.186 243 T HN -0.237 nan 8.240 nan 0.000 0.499 244 M N 3.226 122.777 119.600 -0.083 0.000 2.217 244 M HA 0.281 4.764 4.480 0.004 0.000 0.352 244 M C -1.947 174.296 176.300 -0.095 0.000 1.376 244 M CA -2.159 53.083 55.300 -0.096 0.000 1.107 244 M CB -0.154 32.382 32.600 -0.106 0.000 1.723 244 M HN 0.584 nan 8.290 nan 0.000 0.461 245 P HA 0.065 nan 4.420 nan 0.000 0.268 245 P C 0.204 177.412 177.300 -0.153 0.000 1.208 245 P CA 0.001 63.037 63.100 -0.106 0.000 0.777 245 P CB 0.353 31.939 31.700 -0.191 0.000 0.875 246 A N 3.103 125.926 122.820 0.006 0.000 1.972 246 A HA -0.146 4.176 4.320 0.004 0.000 0.219 246 A C 1.911 179.549 177.584 0.089 0.000 1.169 246 A CA 1.348 53.415 52.037 0.051 0.000 0.635 246 A CB -1.345 17.724 19.000 0.114 0.000 0.810 246 A HN 0.855 nan 8.150 nan 0.000 0.446 247 W N -3.377 117.989 121.300 0.110 0.000 2.737 247 W HA 0.283 4.951 4.660 0.013 0.000 0.262 247 W C 0.155 176.806 176.519 0.220 0.000 1.282 247 W CA -0.152 57.273 57.345 0.133 0.000 1.386 247 W CB -0.480 29.052 29.460 0.119 0.000 1.099 247 W HN 0.240 nan 8.180 nan 0.000 0.621 248 F N 4.522 123.897 119.950 -0.958 0.000 2.451 248 F HA 0.318 4.848 4.527 0.006 0.000 0.367 248 F C 0.691 176.222 175.800 -0.448 0.000 1.100 248 F CA -0.688 56.782 58.000 -0.883 0.000 1.171 248 F CB 0.364 38.306 39.000 -1.763 0.000 1.405 248 F HN -0.217 nan 8.300 nan 0.000 0.482 249 T N -0.235 114.053 114.554 -0.444 0.000 2.816 249 T HA 0.162 4.514 4.350 0.004 0.000 0.282 249 T C 1.177 175.646 174.700 -0.386 0.000 0.993 249 T CA -0.365 61.542 62.100 -0.322 0.000 0.994 249 T CB 1.401 70.169 68.868 -0.167 0.000 1.025 249 T HN 0.540 nan 8.240 nan 0.000 0.529 250 E N 0.924 120.988 120.200 -0.227 0.000 2.097 250 E HA -0.129 4.223 4.350 0.004 0.000 0.196 250 E C 2.316 178.813 176.600 -0.171 0.000 1.000 250 E CA 2.000 58.294 56.400 -0.176 0.000 0.804 250 E CB -0.958 28.681 29.700 -0.102 0.000 0.740 250 E HN 0.809 nan 8.360 nan 0.000 0.454 251 A N 0.701 123.437 122.820 -0.141 0.000 1.933 251 A HA -0.207 4.116 4.320 0.004 0.000 0.218 251 A C 1.820 179.325 177.584 -0.132 0.000 1.175 251 A CA 1.876 53.852 52.037 -0.101 0.000 0.628 251 A CB -0.569 18.397 19.000 -0.057 0.000 0.814 251 A HN 0.244 nan 8.150 nan 0.000 0.444 252 D N -0.318 119.960 120.400 -0.202 0.000 2.097 252 D HA -0.132 4.510 4.640 0.004 0.000 0.197 252 D C 1.870 178.059 176.300 -0.184 0.000 0.984 252 D CA 1.356 55.249 54.000 -0.177 0.000 0.826 252 D CB -0.514 40.118 40.800 -0.280 0.000 0.973 252 D HN 0.357 nan 8.370 nan 0.000 0.460 253 L N 1.492 122.478 121.223 -0.396 0.000 2.079 253 L HA -0.164 4.178 4.340 0.004 0.000 0.210 253 L C 1.360 178.236 176.870 0.009 0.000 1.081 253 L CA 1.817 56.574 54.840 -0.138 0.000 0.752 253 L CB -0.455 41.497 42.059 -0.178 0.000 0.896 253 L HN -0.165 nan 8.230 nan 0.000 0.433 254 D N -1.160 119.205 120.400 -0.060 0.000 2.178 254 D HA -0.216 4.426 4.640 0.004 0.000 0.202 254 D C 1.971 178.219 176.300 -0.087 0.000 0.974 254 D CA 1.305 55.276 54.000 -0.048 0.000 0.841 254 D CB -0.237 40.530 40.800 -0.056 0.000 0.953 254 D HN 0.424 nan 8.370 nan 0.000 0.478 255 F N 0.527 120.293 119.950 -0.306 0.000 2.084 255 F HA -0.236 4.293 4.527 0.004 0.000 0.296 255 F C 2.074 177.637 175.800 -0.395 0.000 1.111 255 F CA 1.323 59.021 58.000 -0.504 0.000 1.224 255 F CB -0.426 37.923 39.000 -1.084 0.000 0.991 255 F HN -0.119 nan 8.300 nan 0.000 0.471 256 Y N 0.578 120.846 120.300 -0.053 0.000 2.165 256 Y HA -0.225 4.328 4.550 0.004 0.000 0.286 256 Y C 2.737 178.691 175.900 0.090 0.000 1.155 256 Y CA 1.990 60.133 58.100 0.071 0.000 1.164 256 Y CB -1.432 37.181 38.460 0.254 0.000 0.978 256 Y HN 0.019 nan 8.280 nan 0.000 0.513 257 T N -0.654 114.020 114.554 0.201 0.000 2.720 257 T HA -0.193 4.160 4.350 0.004 0.000 0.268 257 T C 2.257 176.970 174.700 0.022 0.000 1.037 257 T CA 1.504 63.694 62.100 0.150 0.000 1.144 257 T CB -0.968 67.956 68.868 0.093 0.000 0.864 257 T HN 0.600 nan 8.240 nan 0.000 0.444 258 G N 1.487 110.205 108.800 -0.137 0.000 2.418 258 G HA2 -0.203 3.760 3.960 0.004 0.000 0.217 258 G HA3 -0.203 3.760 3.960 0.004 0.000 0.217 258 G C 1.574 176.293 174.900 -0.301 0.000 1.158 258 G CA 0.577 45.538 45.100 -0.232 0.000 0.771 258 G HN 0.384 nan 8.290 nan 0.000 0.545 259 E N 0.458 120.391 120.200 -0.446 0.000 2.051 259 E HA -0.066 4.286 4.350 0.004 0.000 0.192 259 E C 2.217 178.520 176.600 -0.495 0.000 0.991 259 E CA 0.736 56.816 56.400 -0.534 0.000 0.799 259 E CB -0.428 28.854 29.700 -0.697 0.000 0.748 259 E HN 0.519 nan 8.360 nan 0.000 0.449 260 F N 1.636 121.459 119.950 -0.212 0.000 2.367 260 F HA -0.045 4.484 4.527 0.003 0.000 0.298 260 F C 2.236 177.942 175.800 -0.157 0.000 1.094 260 F CA 1.012 58.847 58.000 -0.276 0.000 1.409 260 F CB -0.188 38.597 39.000 -0.358 0.000 1.064 260 F HN 0.106 nan 8.300 nan 0.000 0.528 261 E N -0.111 120.122 120.200 0.056 0.000 2.511 261 E HA -0.038 4.314 4.350 0.004 0.000 0.196 261 E C 1.739 178.322 176.600 -0.029 0.000 1.066 261 E CA 0.364 56.788 56.400 0.040 0.000 0.871 261 E CB -0.133 29.589 29.700 0.037 0.000 0.863 261 E HN 0.419 nan 8.360 nan 0.000 0.520 262 R N 0.505 120.950 120.500 -0.091 0.000 2.191 262 R HA 0.060 4.402 4.340 0.004 0.000 0.196 262 R C 2.446 178.671 176.300 -0.125 0.000 0.991 262 R CA 1.051 57.084 56.100 -0.111 0.000 1.075 262 R CB 0.250 30.460 30.300 -0.150 0.000 1.040 262 R HN 0.214 nan 8.270 nan 0.000 0.526 263 S N -0.314 115.273 115.700 -0.188 0.000 2.421 263 S HA 0.186 4.659 4.470 0.004 0.000 0.224 263 S C 1.067 175.576 174.600 -0.153 0.000 1.035 263 S CA 0.494 58.572 58.200 -0.202 0.000 0.953 263 S CB 0.230 63.222 63.200 -0.347 0.000 0.810 263 S HN 0.472 nan 8.310 nan 0.000 0.497 264 G N 0.557 109.285 108.800 -0.121 0.000 2.796 264 G HA2 -0.156 3.806 3.960 0.004 0.000 0.571 264 G HA3 -0.156 3.806 3.960 0.004 0.000 0.571 264 G C -0.203 174.615 174.900 -0.138 0.000 1.370 264 G CA -0.153 44.935 45.100 -0.020 0.000 0.856 264 G HN 0.422 nan 8.290 nan 0.000 0.538 265 F N 1.494 121.404 119.950 -0.067 0.000 2.682 265 F HA 0.331 4.860 4.527 0.003 0.000 0.308 265 F C 2.502 178.212 175.800 -0.150 0.000 1.093 265 F CA 0.761 58.697 58.000 -0.107 0.000 1.244 265 F CB 0.623 39.498 39.000 -0.209 0.000 1.052 265 F HN 0.719 nan 8.300 nan 0.000 0.573 266 G N 0.718 109.515 108.800 -0.006 0.000 2.491 266 G HA2 -0.250 3.713 3.960 0.004 0.000 0.218 266 G HA3 -0.250 3.713 3.960 0.004 0.000 0.218 266 G C 1.982 176.772 174.900 -0.182 0.000 1.180 266 G CA 1.126 46.184 45.100 -0.070 0.000 0.774 266 G HN 0.460 nan 8.290 nan 0.000 0.562 267 G N 1.548 110.207 108.800 -0.236 0.000 2.453 267 G HA2 -0.058 3.904 3.960 0.004 0.000 0.215 267 G HA3 -0.058 3.904 3.960 0.004 0.000 0.215 267 G C 0.095 174.715 174.900 -0.467 0.000 1.201 267 G CA 1.268 46.071 45.100 -0.495 0.000 0.784 267 G HN 0.398 nan 8.290 nan 0.000 0.545 268 P HA -0.120 nan 4.420 nan 0.000 0.215 268 P C 2.066 179.389 177.300 0.038 0.000 1.163 268 P CA 0.946 63.834 63.100 -0.354 0.000 0.894 268 P CB -0.189 31.342 31.700 -0.281 0.000 0.791 269 L N -1.290 119.983 121.223 0.084 0.000 2.187 269 L HA -0.167 4.175 4.340 0.004 0.000 0.213 269 L C 2.294 179.279 176.870 0.192 0.000 1.100 269 L CA 1.348 56.249 54.840 0.103 0.000 0.765 269 L CB -0.934 41.087 42.059 -0.063 0.000 0.904 269 L HN -0.001 nan 8.230 nan 0.000 0.437 270 S N -0.705 115.004 115.700 0.015 0.000 2.442 270 S HA -0.110 4.363 4.470 0.004 0.000 0.236 270 S C 1.707 176.446 174.600 0.230 0.000 1.007 270 S CA 0.886 59.107 58.200 0.036 0.000 0.965 270 S CB -0.253 62.738 63.200 -0.347 0.000 0.773 270 S HN 0.241 nan 8.310 nan 0.000 0.504 271 F N 0.825 120.691 119.950 -0.139 0.000 2.095 271 F HA -0.095 4.433 4.527 0.002 0.000 0.298 271 F C 1.969 177.658 175.800 -0.185 0.000 1.104 271 F CA 0.819 58.557 58.000 -0.437 0.000 1.232 271 F CB -1.142 37.114 39.000 -1.240 0.000 0.987 271 F HN 0.253 nan 8.300 nan 0.000 0.475 272 Y N -1.397 119.065 120.300 0.270 0.000 2.145 272 Y HA -0.265 4.287 4.550 0.003 0.000 0.286 272 Y C 2.812 178.907 175.900 0.324 0.000 1.145 272 Y CA 1.916 60.265 58.100 0.415 0.000 1.148 272 Y CB -1.019 37.626 38.460 0.308 0.000 0.981 272 Y HN 0.121 nan 8.280 nan 0.000 0.507 273 H N 0.612 119.887 119.070 0.342 0.000 2.460 273 H HA -0.160 4.398 4.556 0.004 0.000 0.297 273 H C 0.838 176.306 175.328 0.233 0.000 1.103 273 H CA 1.561 57.752 56.048 0.239 0.000 1.292 273 H CB -0.006 29.859 29.762 0.172 0.000 1.376 273 H HN 0.379 nan 8.280 nan 0.000 0.531 274 N N 0.288 119.200 118.700 0.354 0.000 2.280 274 N HA 0.020 4.762 4.740 0.004 0.000 0.192 274 N C 1.960 177.658 175.510 0.313 0.000 1.109 274 N CA -0.022 53.210 53.050 0.303 0.000 0.855 274 N CB 0.467 39.122 38.487 0.281 0.000 0.974 274 N HN 0.414 nan 8.380 nan 0.000 0.482 275 I N 1.302 122.085 120.570 0.355 0.000 2.087 275 I HA -0.341 3.831 4.170 0.004 0.000 0.240 275 I C 1.759 178.068 176.117 0.320 0.000 1.054 275 I CA 1.572 63.095 61.300 0.373 0.000 1.311 275 I CB -0.180 38.034 38.000 0.357 0.000 1.024 275 I HN -0.012 nan 8.210 nan 0.000 0.402 276 D N 0.728 121.273 120.400 0.242 0.000 2.116 276 D HA -0.184 4.458 4.640 0.004 0.000 0.193 276 D C 1.922 178.449 176.300 0.379 0.000 0.998 276 D CA 1.504 55.651 54.000 0.246 0.000 0.836 276 D CB -0.403 40.471 40.800 0.125 0.000 0.951 276 D HN 0.375 nan 8.370 nan 0.000 0.449 277 N N 0.042 118.919 118.700 0.294 0.000 2.104 277 N HA -0.148 4.594 4.740 0.004 0.000 0.190 277 N C 1.144 176.852 175.510 0.330 0.000 1.024 277 N CA 1.108 54.338 53.050 0.300 0.000 0.853 277 N CB 0.052 38.683 38.487 0.240 0.000 1.008 277 N HN 0.206 nan 8.380 nan 0.000 0.424 278 D N 0.338 120.933 120.400 0.326 0.000 2.084 278 D HA -0.187 4.455 4.640 0.004 0.000 0.194 278 D C 1.494 177.978 176.300 0.306 0.000 0.990 278 D CA 0.717 54.898 54.000 0.302 0.000 0.826 278 D CB -0.695 40.314 40.800 0.349 0.000 0.971 278 D HN 0.399 nan 8.370 nan 0.000 0.453 279 W N 1.525 122.931 121.300 0.177 0.000 2.305 279 W HA -0.298 4.363 4.660 0.002 0.000 0.308 279 W C 2.459 179.064 176.519 0.142 0.000 1.226 279 W CA 2.329 59.760 57.345 0.144 0.000 1.253 279 W CB -0.610 28.920 29.460 0.116 0.000 1.146 279 W HN 0.197 nan 8.180 nan 0.000 0.507 280 H N -0.276 118.841 119.070 0.079 0.000 2.363 280 H HA -0.082 4.476 4.556 0.003 0.000 0.301 280 H C 1.764 177.017 175.328 -0.125 0.000 1.074 280 H CA 2.328 58.294 56.048 -0.136 0.000 1.354 280 H CB -0.587 29.218 29.762 0.072 0.000 1.397 280 H HN -0.017 nan 8.280 nan 0.000 0.516 281 D N 0.139 120.452 120.400 -0.145 0.000 2.218 281 D HA -0.090 4.552 4.640 0.004 0.000 0.204 281 D C 1.481 177.664 176.300 -0.194 0.000 0.976 281 D CA 0.889 54.777 54.000 -0.187 0.000 0.853 281 D CB 0.011 40.816 40.800 0.008 0.000 0.939 281 D HN 0.433 nan 8.370 nan 0.000 0.481 282 L N 0.023 121.158 121.223 -0.147 0.000 2.653 282 L HA 0.293 4.635 4.340 0.004 0.000 0.231 282 L C 2.001 178.725 176.870 -0.244 0.000 1.153 282 L CA -0.198 54.555 54.840 -0.144 0.000 0.933 282 L CB 0.113 42.212 42.059 0.068 0.000 1.175 282 L HN -0.082 nan 8.230 nan 0.000 0.473 283 A N 1.016 123.631 122.820 -0.341 0.000 1.933 283 A HA -0.225 4.097 4.320 0.004 0.000 0.218 283 A C 1.742 179.162 177.584 -0.273 0.000 1.175 283 A CA 1.823 53.652 52.037 -0.347 0.000 0.628 283 A CB -0.415 18.333 19.000 -0.420 0.000 0.814 283 A HN 0.583 nan 8.150 nan 0.000 0.444 284 D N -1.162 119.068 120.400 -0.283 0.000 2.390 284 D HA -0.085 4.557 4.640 0.004 0.000 0.235 284 D C 1.324 177.441 176.300 -0.305 0.000 1.040 284 D CA 0.645 54.494 54.000 -0.252 0.000 0.923 284 D CB -0.104 40.558 40.800 -0.230 0.000 0.886 284 D HN 0.423 nan 8.370 nan 0.000 0.532 285 Q N -0.560 119.000 119.800 -0.400 0.000 2.245 285 Q HA 0.065 4.407 4.340 0.004 0.000 0.250 285 Q C 0.345 176.100 176.000 -0.408 0.000 0.830 285 Q CA -0.155 55.260 55.803 -0.647 0.000 0.950 285 Q CB 0.531 28.502 28.738 -1.278 0.000 1.124 285 Q HN 0.500 nan 8.270 nan 0.000 0.502 286 Q N -0.012 119.689 119.800 -0.165 0.000 2.283 286 Q HA 0.114 4.456 4.340 0.004 0.000 0.301 286 Q C 0.652 176.677 176.000 0.042 0.000 1.063 286 Q CA 1.424 57.261 55.803 0.056 0.000 0.952 286 Q CB 0.174 28.901 28.738 -0.018 0.000 1.166 286 Q HN 0.471 nan 8.270 nan 0.000 0.381 287 G N 3.646 112.514 108.800 0.113 0.000 2.956 287 G HA2 -0.279 3.683 3.960 0.004 0.000 0.210 287 G HA3 -0.279 3.683 3.960 0.004 0.000 0.210 287 G C -0.490 174.474 174.900 0.105 0.000 1.316 287 G CA 0.043 45.175 45.100 0.052 0.000 0.819 287 G HN 0.613 nan 8.290 nan 0.000 0.544 288 K N 3.082 123.553 120.400 0.119 0.000 2.524 288 K HA 0.328 4.650 4.320 0.004 0.000 0.279 288 K C -2.008 174.812 176.600 0.367 0.000 0.993 288 K CA -0.121 56.254 56.287 0.147 0.000 1.030 288 K CB 0.677 33.183 32.500 0.009 0.000 0.891 288 K HN 0.370 nan 8.250 nan 0.000 0.488 289 P HA 0.135 nan 4.420 nan 0.000 0.278 289 P C -0.959 176.495 177.300 0.257 0.000 1.258 289 P CA -0.572 62.648 63.100 0.200 0.000 0.811 289 P CB 0.802 32.553 31.700 0.084 0.000 1.063 290 L N 1.909 123.154 121.223 0.037 0.000 2.265 290 L HA 0.261 4.604 4.340 0.004 0.000 0.289 290 L C 1.355 178.229 176.870 0.006 0.000 1.033 290 L CA -0.035 54.772 54.840 -0.054 0.000 0.814 290 L CB 0.940 42.651 42.059 -0.581 0.000 1.203 290 L HN 0.495 nan 8.230 nan 0.000 0.423 291 T N 0.974 115.568 114.554 0.066 0.000 3.037 291 T HA 0.315 4.667 4.350 0.004 0.000 0.252 291 T C -1.723 173.028 174.700 0.085 0.000 1.073 291 T CA -0.418 61.723 62.100 0.069 0.000 1.091 291 T CB -0.598 68.307 68.868 0.061 0.000 0.935 291 T HN 0.352 nan 8.240 nan 0.000 0.488 292 P HA 0.286 nan 4.420 nan 0.000 0.272 292 P C -2.687 174.721 177.300 0.180 0.000 1.240 292 P CA -1.419 61.755 63.100 0.123 0.000 0.791 292 P CB -0.341 31.438 31.700 0.131 0.000 0.978 293 P HA 0.139 nan 4.420 nan 0.000 0.266 293 P C -0.854 176.722 177.300 0.460 0.000 1.215 293 P CA 0.784 64.063 63.100 0.298 0.000 0.763 293 P CB 0.054 31.896 31.700 0.237 0.000 0.806 294 A N 3.909 126.950 122.820 0.368 0.000 2.330 294 A HA 0.855 5.178 4.320 0.004 0.000 0.329 294 A C -1.172 176.415 177.584 0.005 0.000 1.135 294 A CA -0.583 51.654 52.037 0.334 0.000 0.817 294 A CB 0.817 20.112 19.000 0.491 0.000 1.269 294 A HN 0.529 nan 8.150 nan 0.000 0.469 295 L N 0.213 121.360 121.223 -0.127 0.000 2.518 295 L HA 0.802 5.145 4.340 0.004 0.000 0.257 295 L C -1.842 175.100 176.870 0.119 0.000 0.980 295 L CA -0.322 54.282 54.840 -0.394 0.000 0.837 295 L CB 2.104 43.508 42.059 -1.092 0.000 1.410 295 L HN 0.762 nan 8.230 nan 0.000 0.410 296 F N 4.424 124.406 119.950 0.052 0.000 2.556 296 F HA 0.752 5.258 4.527 -0.036 0.000 0.314 296 F C -1.443 174.439 175.800 0.137 0.000 1.106 296 F CA -0.761 57.386 58.000 0.245 0.000 0.911 296 F CB 1.419 40.694 39.000 0.459 0.000 1.190 296 F HN 0.269 nan 8.300 nan 0.000 0.448 297 I N 5.385 125.422 120.570 -0.888 0.000 2.406 297 I HA 0.626 4.798 4.170 0.004 0.000 0.290 297 I C 0.250 175.667 176.117 -1.168 0.000 0.999 297 I CA -0.664 60.204 61.300 -0.721 0.000 1.124 297 I CB 1.579 39.369 38.000 -0.350 0.000 1.289 297 I HN 0.779 nan 8.210 nan 0.000 0.441 298 G N 3.324 111.667 108.800 -0.761 0.000 2.685 298 G HA2 0.776 4.739 3.960 0.004 0.000 0.298 298 G HA3 0.776 4.739 3.960 0.004 0.000 0.298 298 G C -0.967 173.818 174.900 -0.192 0.000 1.277 298 G CA -0.920 43.934 45.100 -0.410 0.000 0.986 298 G HN 0.723 nan 8.290 nan 0.000 0.487 299 G N -1.327 107.402 108.800 -0.119 0.000 2.643 299 G HA2 0.429 4.391 3.960 0.004 0.000 0.305 299 G HA3 0.429 4.391 3.960 0.004 0.000 0.305 299 G C 0.428 175.234 174.900 -0.158 0.000 1.387 299 G CA -0.085 44.931 45.100 -0.140 0.000 0.982 299 G HN 0.712 nan 8.290 nan 0.000 0.501 300 Q N 1.376 121.036 119.800 -0.233 0.000 2.082 300 Q HA -0.242 4.100 4.340 0.004 0.000 0.211 300 Q C 0.566 176.271 176.000 -0.491 0.000 1.002 300 Q CA 2.073 57.626 55.803 -0.417 0.000 0.868 300 Q CB -0.165 28.195 28.738 -0.630 0.000 0.931 300 Q HN 0.675 nan 8.270 nan 0.000 0.414 301 Y N 0.318 120.556 120.300 -0.103 0.000 2.625 301 Y HA 0.238 4.811 4.550 0.039 0.000 0.285 301 Y C -0.625 175.169 175.900 -0.177 0.000 1.168 301 Y CA -0.566 57.458 58.100 -0.127 0.000 1.250 301 Y CB 0.112 38.501 38.460 -0.117 0.000 1.130 301 Y HN 0.139 nan 8.280 nan 0.000 0.526 302 D N 0.295 120.637 120.400 -0.097 0.000 2.277 302 D HA 0.092 4.734 4.640 0.004 0.000 0.249 302 D C 1.373 177.502 176.300 -0.285 0.000 1.134 302 D CA -0.101 53.804 54.000 -0.159 0.000 0.863 302 D CB 1.648 42.377 40.800 -0.118 0.000 1.143 302 D HN 0.095 nan 8.370 nan 0.000 0.458 303 V N 2.842 122.460 119.914 -0.492 0.000 2.407 303 V HA -0.029 4.093 4.120 0.004 0.000 0.248 303 V C 2.042 177.517 176.094 -1.031 0.000 1.055 303 V CA 1.828 63.503 62.300 -1.042 0.000 1.049 303 V CB -1.351 29.560 31.823 -1.519 0.000 0.662 303 V HN 0.577 nan 8.190 nan 0.000 0.455 304 G N 0.350 108.861 108.800 -0.481 0.000 2.459 304 G HA2 -0.232 3.730 3.960 0.004 0.000 0.217 304 G HA3 -0.232 3.730 3.960 0.004 0.000 0.217 304 G C 1.588 176.487 174.900 -0.001 0.000 1.183 304 G CA 1.670 46.704 45.100 -0.109 0.000 0.776 304 G HN 0.497 nan 8.290 nan 0.000 0.552 305 T N 1.339 115.910 114.554 0.028 0.000 2.746 305 T HA -0.059 4.293 4.350 0.004 0.000 0.267 305 T C 2.380 177.094 174.700 0.023 0.000 1.039 305 T CA 1.093 63.274 62.100 0.136 0.000 1.142 305 T CB -0.156 68.788 68.868 0.128 0.000 0.866 305 T HN 0.248 nan 8.240 nan 0.000 0.444 306 I N -0.341 120.176 120.570 -0.087 0.000 2.113 306 I HA -0.167 4.005 4.170 0.004 0.000 0.238 306 I C 2.443 178.602 176.117 0.070 0.000 1.070 306 I CA 1.297 62.559 61.300 -0.062 0.000 1.332 306 I CB -0.413 37.496 38.000 -0.153 0.000 1.044 306 I HN 0.323 nan 8.210 nan 0.000 0.402 307 W N 1.007 122.317 121.300 0.017 0.000 2.350 307 W HA -0.082 4.582 4.660 0.007 0.000 0.289 307 W C 2.289 178.774 176.519 -0.057 0.000 1.215 307 W CA 1.175 58.523 57.345 0.006 0.000 1.236 307 W CB -1.630 27.869 29.460 0.065 0.000 1.130 307 W HN 0.175 nan 8.180 nan 0.000 0.541 308 G N -0.544 108.331 108.800 0.125 0.000 3.262 308 G HA2 0.254 4.216 3.960 0.004 0.000 0.228 308 G HA3 0.254 4.216 3.960 0.004 0.000 0.228 308 G C 1.628 176.444 174.900 -0.140 0.000 1.197 308 G CA 0.432 45.493 45.100 -0.066 0.000 0.819 308 G HN 0.154 nan 8.290 nan 0.000 0.531 309 A N 0.977 123.761 122.820 -0.059 0.000 1.903 309 A HA -0.223 4.099 4.320 0.004 0.000 0.219 309 A C 2.242 179.755 177.584 -0.119 0.000 1.191 309 A CA 1.975 53.972 52.037 -0.066 0.000 0.638 309 A CB -0.382 18.605 19.000 -0.020 0.000 0.823 309 A HN 0.444 nan 8.150 nan 0.000 0.451 310 Q N -0.997 118.715 119.800 -0.147 0.000 2.124 310 Q HA -0.033 4.309 4.340 0.004 0.000 0.202 310 Q C 2.354 178.179 176.000 -0.291 0.000 0.977 310 Q CA 1.294 56.988 55.803 -0.183 0.000 0.850 310 Q CB -0.357 28.270 28.738 -0.185 0.000 0.901 310 Q HN 0.711 nan 8.270 nan 0.000 0.429 311 A N 0.553 123.100 122.820 -0.456 0.000 1.968 311 A HA -0.117 4.205 4.320 0.004 0.000 0.217 311 A C 1.969 179.328 177.584 -0.375 0.000 1.169 311 A CA 0.855 52.474 52.037 -0.697 0.000 0.638 311 A CB -0.419 18.069 19.000 -0.852 0.000 0.812 311 A HN 0.285 nan 8.150 nan 0.000 0.446 312 I N -0.446 119.935 120.570 -0.316 0.000 2.202 312 I HA -0.176 3.996 4.170 0.004 0.000 0.242 312 I C 2.294 178.331 176.117 -0.134 0.000 1.091 312 I CA 1.056 62.209 61.300 -0.244 0.000 1.368 312 I CB -0.383 37.517 38.000 -0.166 0.000 1.058 312 I HN 0.245 nan 8.210 nan 0.000 0.410 313 E N 1.141 121.285 120.200 -0.094 0.000 2.160 313 E HA -0.173 4.179 4.350 0.004 0.000 0.195 313 E C 1.526 178.111 176.600 -0.024 0.000 0.991 313 E CA 1.096 57.472 56.400 -0.040 0.000 0.810 313 E CB -0.183 29.494 29.700 -0.038 0.000 0.742 313 E HN 0.494 nan 8.360 nan 0.000 0.466 314 R N -0.062 120.423 120.500 -0.025 0.000 2.609 314 R HA 0.331 4.673 4.340 0.004 0.000 0.326 314 R C 1.488 177.783 176.300 -0.008 0.000 1.090 314 R CA 0.248 56.372 56.100 0.039 0.000 1.072 314 R CB 0.473 30.877 30.300 0.174 0.000 1.330 314 R HN 0.010 nan 8.270 nan 0.000 0.572 315 A N 0.514 123.229 122.820 -0.175 0.000 1.845 315 A HA -0.212 4.110 4.320 0.004 0.000 0.215 315 A C 1.430 178.738 177.584 -0.459 0.000 1.195 315 A CA 1.411 53.151 52.037 -0.496 0.000 0.616 315 A CB -0.542 17.797 19.000 -1.102 0.000 0.832 315 A HN 0.384 nan 8.150 nan 0.000 0.443 316 H N -0.617 118.271 119.070 -0.303 0.000 2.489 316 H HA -0.096 4.456 4.556 -0.006 0.000 0.295 316 H C 1.985 177.265 175.328 -0.079 0.000 1.082 316 H CA 1.447 57.430 56.048 -0.109 0.000 1.295 316 H CB -0.010 29.751 29.762 -0.002 0.000 1.380 316 H HN 0.773 nan 8.280 nan 0.000 0.548 317 E N 0.775 120.975 120.200 0.001 0.000 2.077 317 E HA -0.150 4.202 4.350 0.004 0.000 0.193 317 E C 1.916 178.456 176.600 -0.100 0.000 0.989 317 E CA 1.877 58.251 56.400 -0.043 0.000 0.800 317 E CB 0.138 29.797 29.700 -0.070 0.000 0.746 317 E HN 0.447 nan 8.360 nan 0.000 0.452 318 V N -1.825 117.987 119.914 -0.169 0.000 3.307 318 V HA 0.232 4.354 4.120 0.004 0.000 0.253 318 V C 1.170 177.207 176.094 -0.095 0.000 1.149 318 V CA 0.250 62.445 62.300 -0.175 0.000 1.112 318 V CB -0.001 31.629 31.823 -0.321 0.000 0.777 318 V HN 0.063 nan 8.190 nan 0.000 0.464 319 M N 2.600 122.136 119.600 -0.106 0.000 2.325 319 M HA 0.415 4.897 4.480 0.004 0.000 0.305 319 M C -1.834 174.478 176.300 0.020 0.000 1.047 319 M CA -1.570 53.694 55.300 -0.060 0.000 0.981 319 M CB 2.014 34.573 32.600 -0.069 0.000 1.307 319 M HN -0.000 nan 8.290 nan 0.000 0.418 320 P HA -0.166 nan 4.420 nan 0.000 0.222 320 P C -0.212 177.168 177.300 0.135 0.000 1.142 320 P CA 1.451 64.607 63.100 0.093 0.000 0.788 320 P CB -0.019 31.723 31.700 0.070 0.000 0.767 321 N N -2.024 116.757 118.700 0.135 0.000 2.416 321 N HA 0.069 4.812 4.740 0.004 0.000 0.267 321 N C -0.397 175.232 175.510 0.198 0.000 1.294 321 N CA -0.580 52.566 53.050 0.161 0.000 0.891 321 N CB -0.158 38.411 38.487 0.137 0.000 1.238 321 N HN 0.012 nan 8.380 nan 0.000 0.508 322 Y N 1.803 122.093 120.300 -0.015 0.000 2.610 322 Y HA 0.015 4.556 4.550 -0.015 0.000 0.332 322 Y C 0.939 176.851 175.900 0.020 0.000 1.201 322 Y CA 0.221 58.257 58.100 -0.106 0.000 1.465 322 Y CB 0.576 38.715 38.460 -0.536 0.000 1.283 322 Y HN 0.043 nan 8.280 nan 0.000 0.563 323 R N 3.544 123.886 120.500 -0.263 0.000 2.432 323 R HA 0.359 4.702 4.340 0.004 0.000 0.260 323 R C 0.106 176.278 176.300 -0.213 0.000 0.935 323 R CA 0.306 56.363 56.100 -0.072 0.000 1.080 323 R CB -0.220 30.198 30.300 0.197 0.000 1.155 323 R HN 0.910 nan 8.270 nan 0.000 0.531 324 G N -0.182 108.185 108.800 -0.723 0.000 2.428 324 G HA2 -0.136 3.826 3.960 0.004 0.000 0.681 324 G HA3 -0.136 3.826 3.960 0.004 0.000 0.681 324 G C -1.050 173.590 174.900 -0.434 0.000 1.340 324 G CA -0.980 43.861 45.100 -0.432 0.000 0.915 324 G HN -0.049 nan 8.290 nan 0.000 0.645 325 T N 2.406 116.922 114.554 -0.063 0.000 2.795 325 T HA 0.683 5.035 4.350 0.004 0.000 0.282 325 T C -0.413 174.141 174.700 -0.243 0.000 0.980 325 T CA -0.371 61.814 62.100 0.141 0.000 1.012 325 T CB 0.777 69.847 68.868 0.338 0.000 0.936 325 T HN 0.508 nan 8.240 nan 0.000 0.457 326 H N 3.143 122.218 119.070 0.010 0.000 2.529 326 H HA 0.383 4.951 4.556 0.020 0.000 0.348 326 H C -0.581 174.688 175.328 -0.098 0.000 1.079 326 H CA -0.823 55.190 56.048 -0.059 0.000 1.198 326 H CB 1.594 31.289 29.762 -0.111 0.000 1.521 326 H HN 0.273 nan 8.280 nan 0.000 0.514 327 M N 4.113 123.723 119.600 0.017 0.000 2.227 327 M HA 0.358 4.841 4.480 0.004 0.000 0.335 327 M C -0.027 176.244 176.300 -0.047 0.000 1.053 327 M CA -0.515 54.766 55.300 -0.033 0.000 0.973 327 M CB 1.366 33.949 32.600 -0.030 0.000 1.623 327 M HN 0.437 nan 8.290 nan 0.000 0.434 328 I N 2.649 123.167 120.570 -0.087 0.000 2.312 328 I HA 0.399 4.571 4.170 0.004 0.000 0.290 328 I C 0.650 176.705 176.117 -0.104 0.000 1.008 328 I CA -0.664 60.583 61.300 -0.089 0.000 1.226 328 I CB 1.407 39.341 38.000 -0.111 0.000 1.371 328 I HN 0.740 nan 8.210 nan 0.000 0.468 329 A N 4.628 127.397 122.820 -0.085 0.000 2.366 329 A HA 0.183 4.505 4.320 0.004 0.000 0.249 329 A C 0.607 178.159 177.584 -0.053 0.000 1.084 329 A CA -0.208 51.773 52.037 -0.093 0.000 0.794 329 A CB 0.079 19.043 19.000 -0.060 0.000 1.034 329 A HN 0.889 nan 8.150 nan 0.000 0.491 330 D N -1.706 118.689 120.400 -0.009 0.000 2.737 330 D HA -0.154 4.488 4.640 0.004 0.000 0.233 330 D C -0.013 176.349 176.300 0.103 0.000 1.155 330 D CA 1.557 55.650 54.000 0.155 0.000 0.667 330 D CB -2.061 38.805 40.800 0.110 0.000 1.060 330 D HN 1.130 nan 8.370 nan 0.000 0.427 331 V N -4.444 115.498 119.914 0.047 0.000 2.962 331 V HA 0.934 5.057 4.120 0.004 0.000 0.313 331 V C 0.844 176.921 176.094 -0.029 0.000 1.099 331 V CA -0.187 62.083 62.300 -0.051 0.000 0.971 331 V CB 2.320 34.052 31.823 -0.151 0.000 1.028 331 V HN 0.030 nan 8.190 nan 0.000 0.430 332 G N 0.269 109.009 108.800 -0.099 0.000 3.022 332 G HA2 0.260 4.223 3.960 0.004 0.000 0.157 332 G HA3 0.260 4.223 3.960 0.004 0.000 0.157 332 G C 0.552 175.327 174.900 -0.209 0.000 1.468 332 G CA 0.658 45.696 45.100 -0.102 0.000 1.058 332 G HN 1.094 nan 8.290 nan 0.000 0.581 333 H N -0.786 118.015 119.070 -0.449 0.000 2.357 333 H HA -0.013 4.543 4.556 0.001 0.000 0.301 333 H C 0.903 175.852 175.328 -0.631 0.000 1.082 333 H CA 0.938 56.589 56.048 -0.660 0.000 1.342 333 H CB -0.122 29.011 29.762 -1.049 0.000 1.389 333 H HN 0.409 nan 8.280 nan 0.000 0.511 334 W N 1.595 122.724 121.300 -0.285 0.000 1.564 334 W HA 0.231 4.898 4.660 0.012 0.000 0.448 334 W C 0.844 177.023 176.519 -0.566 0.000 0.601 334 W CA -0.443 56.634 57.345 -0.447 0.000 2.326 334 W CB -0.619 28.608 29.460 -0.387 0.000 1.355 334 W HN 0.181 nan 8.180 nan 0.000 0.382 335 I N 1.683 121.998 120.570 -0.425 0.000 2.113 335 I HA -0.433 3.739 4.170 0.004 0.000 0.242 335 I C 2.928 178.850 176.117 -0.325 0.000 1.064 335 I CA 1.714 62.804 61.300 -0.351 0.000 1.320 335 I CB -0.403 37.440 38.000 -0.262 0.000 1.028 335 I HN 0.308 nan 8.210 nan 0.000 0.406 336 Q N 1.095 120.654 119.800 -0.401 0.000 2.436 336 Q HA -0.196 4.146 4.340 0.004 0.000 0.209 336 Q C 1.583 177.497 176.000 -0.143 0.000 0.965 336 Q CA 1.322 56.976 55.803 -0.249 0.000 0.910 336 Q CB -0.191 28.371 28.738 -0.293 0.000 0.980 336 Q HN 0.660 nan 8.270 nan 0.000 0.491 337 Q N 0.291 119.985 119.800 -0.177 0.000 2.324 337 Q HA 0.055 4.398 4.340 0.004 0.000 0.207 337 Q C 1.532 177.468 176.000 -0.107 0.000 0.928 337 Q CA 0.541 56.363 55.803 0.032 0.000 0.890 337 Q CB 0.438 29.286 28.738 0.184 0.000 1.001 337 Q HN 0.507 nan 8.270 nan 0.000 0.517 338 E N 0.402 120.318 120.200 -0.472 0.000 2.216 338 E HA 0.017 4.370 4.350 0.004 0.000 0.192 338 E C 0.166 176.586 176.600 -0.299 0.000 0.988 338 E CA 0.583 56.591 56.400 -0.655 0.000 0.834 338 E CB 0.431 29.667 29.700 -0.774 0.000 0.772 338 E HN 0.118 nan 8.360 nan 0.000 0.479 339 A N 1.264 123.958 122.820 -0.209 0.000 3.409 339 A HA 0.209 4.531 4.320 0.004 0.000 0.282 339 A C -2.060 175.459 177.584 -0.108 0.000 1.064 339 A CA -0.926 51.027 52.037 -0.140 0.000 0.889 339 A CB 0.386 19.304 19.000 -0.138 0.000 1.251 339 A HN -0.079 nan 8.150 nan 0.000 0.538 340 P HA -0.215 nan 4.420 nan 0.000 0.215 340 P C 1.027 178.295 177.300 -0.054 0.000 1.157 340 P CA 1.520 64.587 63.100 -0.056 0.000 0.868 340 P CB 0.429 32.040 31.700 -0.148 0.000 0.788 341 E N -0.254 119.899 120.200 -0.078 0.000 2.072 341 E HA -0.199 4.153 4.350 0.004 0.000 0.191 341 E C 2.201 178.769 176.600 -0.054 0.000 0.985 341 E CA 1.087 57.453 56.400 -0.057 0.000 0.801 341 E CB -0.355 29.310 29.700 -0.059 0.000 0.750 341 E HN 0.234 nan 8.360 nan 0.000 0.452 342 E N 0.373 120.535 120.200 -0.064 0.000 2.077 342 E HA -0.148 4.205 4.350 0.004 0.000 0.193 342 E C 1.866 178.418 176.600 -0.081 0.000 0.989 342 E CA 1.804 58.162 56.400 -0.069 0.000 0.800 342 E CB -0.266 29.390 29.700 -0.073 0.000 0.746 342 E HN 0.082 nan 8.360 nan 0.000 0.452 343 T N 1.046 115.554 114.554 -0.077 0.000 2.746 343 T HA -0.103 4.249 4.350 0.004 0.000 0.267 343 T C 1.500 176.167 174.700 -0.056 0.000 1.039 343 T CA 1.279 63.335 62.100 -0.072 0.000 1.142 343 T CB -0.377 68.463 68.868 -0.047 0.000 0.866 343 T HN 0.199 nan 8.240 nan 0.000 0.444 344 N N 1.180 119.861 118.700 -0.033 0.000 2.069 344 N HA -0.107 4.635 4.740 0.004 0.000 0.191 344 N C 1.948 177.429 175.510 -0.047 0.000 1.031 344 N CA 0.974 54.009 53.050 -0.025 0.000 0.852 344 N CB -0.425 38.058 38.487 -0.006 0.000 1.018 344 N HN 0.403 nan 8.380 nan 0.000 0.423 345 R N 1.275 121.742 120.500 -0.055 0.000 2.083 345 R HA -0.082 4.261 4.340 0.004 0.000 0.237 345 R C 2.148 178.392 176.300 -0.095 0.000 1.137 345 R CA 1.046 57.109 56.100 -0.063 0.000 0.951 345 R CB -0.458 29.805 30.300 -0.061 0.000 0.851 345 R HN 0.200 nan 8.270 nan 0.000 0.434 346 L N 0.819 121.961 121.223 -0.136 0.000 1.994 346 L HA -0.209 4.133 4.340 0.004 0.000 0.208 346 L C 2.670 179.451 176.870 -0.147 0.000 1.071 346 L CA 1.305 56.016 54.840 -0.216 0.000 0.745 346 L CB -0.534 41.357 42.059 -0.280 0.000 0.892 346 L HN 0.255 nan 8.230 nan 0.000 0.431 347 L N -0.923 120.233 121.223 -0.112 0.000 1.994 347 L HA -0.256 4.086 4.340 0.004 0.000 0.208 347 L C 2.595 179.409 176.870 -0.094 0.000 1.071 347 L CA 0.874 55.661 54.840 -0.088 0.000 0.745 347 L CB -0.576 41.419 42.059 -0.107 0.000 0.892 347 L HN 0.219 nan 8.230 nan 0.000 0.431 348 L N -0.067 121.103 121.223 -0.089 0.000 2.079 348 L HA -0.256 4.086 4.340 0.004 0.000 0.210 348 L C 2.168 179.012 176.870 -0.045 0.000 1.081 348 L CA 1.760 56.564 54.840 -0.060 0.000 0.752 348 L CB -0.864 41.185 42.059 -0.017 0.000 0.896 348 L HN 0.260 nan 8.230 nan 0.000 0.433 349 D N -1.768 118.607 120.400 -0.041 0.000 2.103 349 D HA -0.198 4.445 4.640 0.004 0.000 0.199 349 D C 2.034 178.336 176.300 0.004 0.000 0.978 349 D CA 0.927 54.913 54.000 -0.023 0.000 0.829 349 D CB -0.214 40.562 40.800 -0.039 0.000 0.981 349 D HN 0.237 nan 8.370 nan 0.000 0.464 350 F N 1.737 121.588 119.950 -0.164 0.000 2.069 350 F HA -0.134 4.401 4.527 0.013 0.000 0.298 350 F C 2.146 177.817 175.800 -0.215 0.000 1.113 350 F CA 1.270 59.173 58.000 -0.163 0.000 1.214 350 F CB -0.526 38.365 39.000 -0.180 0.000 0.978 350 F HN -0.123 nan 8.300 nan 0.000 0.474 351 L N -0.423 120.547 121.223 -0.421 0.000 2.093 351 L HA -0.090 4.252 4.340 0.004 0.000 0.208 351 L C 2.762 179.428 176.870 -0.341 0.000 1.085 351 L CA 1.175 55.560 54.840 -0.758 0.000 0.755 351 L CB -1.735 39.735 42.059 -0.982 0.000 0.904 351 L HN 0.335 nan 8.230 nan 0.000 0.435 352 G N 0.093 108.816 108.800 -0.129 0.000 2.422 352 G HA2 -0.175 3.787 3.960 0.004 0.000 0.218 352 G HA3 -0.175 3.787 3.960 0.004 0.000 0.218 352 G C 1.464 176.330 174.900 -0.055 0.000 1.146 352 G CA 0.670 45.754 45.100 -0.027 0.000 0.769 352 G HN 0.489 nan 8.290 nan 0.000 0.547 353 G N -0.299 108.447 108.800 -0.091 0.000 3.124 353 G HA2 0.411 4.373 3.960 0.004 0.000 0.212 353 G HA3 0.411 4.373 3.960 0.004 0.000 0.212 353 G C 0.376 175.227 174.900 -0.081 0.000 1.181 353 G CA -0.259 44.803 45.100 -0.064 0.000 0.803 353 G HN 0.349 nan 8.290 nan 0.000 0.529 354 L N -0.594 120.561 121.223 -0.113 0.000 2.286 354 L HA 0.633 4.976 4.340 0.004 0.000 0.265 354 L C -0.068 176.856 176.870 0.089 0.000 1.012 354 L CA -1.305 53.512 54.840 -0.038 0.000 0.818 354 L CB 1.750 43.756 42.059 -0.088 0.000 1.337 354 L HN -0.165 nan 8.230 nan 0.000 0.438 355 R N 1.965 122.540 120.500 0.124 0.000 2.310 355 R HA 0.399 4.741 4.340 0.004 0.000 0.324 355 R C -2.174 174.209 176.300 0.139 0.000 0.955 355 R CA -1.554 54.615 56.100 0.115 0.000 0.830 355 R CB 1.353 31.684 30.300 0.053 0.000 1.154 355 R HN 0.452 nan 8.270 nan 0.000 0.458 356 P HA 0.000 nan 4.420 nan 0.000 0.216 356 P CA 0.000 63.133 63.100 0.054 0.000 0.800 356 P CB 0.000 31.791 31.700 0.152 0.000 0.726