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 3ejy_1_C DATA FIRST_RESID 2 DATA SEQUENCE VRLLESGGGL VQPGGSLKLS cAASGFDYSR YWMSWVRQAP GKGLKWIGEI DATA SEQUENCE NPVSSTINYT PSLKDKFIIS RDNAKDTLYL QISKVRSEDT ALYYcARLYY DATA SEQUENCE GYGYWYFDVW GAGTTVTVSS AKTTPPSVYP LAPGSAAAAA SMVTLGcLVK DATA SEQUENCE GYFPEPVTVT WNSGSLAAGV HTFPAVLQAA LYTLSSSVTV PSSSWPSETV DATA SEQUENCE TcNVAHPASS TKVDKKIVPR A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.168 176.094 0.123 0.000 1.182 2 V CA 0.000 62.393 62.300 0.155 0.000 1.235 2 V CB 0.000 31.825 31.823 0.003 0.000 1.184 3 R N 4.572 125.180 120.500 0.180 0.000 2.513 3 R HA 0.734 5.080 4.340 0.009 0.000 0.301 3 R C -1.225 175.178 176.300 0.172 0.000 0.968 3 R CA -0.741 55.440 56.100 0.134 0.000 0.872 3 R CB 2.793 33.147 30.300 0.090 0.000 1.177 3 R HN 0.497 nan 8.270 nan 0.000 0.444 4 L N 3.955 125.265 121.223 0.145 0.000 2.289 4 L HA 0.464 4.810 4.340 0.009 0.000 0.285 4 L C -0.266 176.663 176.870 0.099 0.000 1.049 4 L CA -0.698 54.220 54.840 0.130 0.000 0.804 4 L CB 1.371 43.498 42.059 0.114 0.000 1.195 4 L HN 0.359 nan 8.230 nan 0.000 0.428 5 L N 5.423 126.688 121.223 0.069 0.000 2.454 5 L HA 0.322 4.667 4.340 0.009 0.000 0.258 5 L C -0.309 176.602 176.870 0.068 0.000 1.025 5 L CA -0.423 54.458 54.840 0.067 0.000 0.901 5 L CB 1.269 43.356 42.059 0.047 0.000 1.210 5 L HN 0.662 nan 8.230 nan 0.000 0.457 6 E N 2.739 123.005 120.200 0.110 0.000 2.343 6 E HA 0.481 4.836 4.350 0.009 0.000 0.269 6 E C -0.662 176.023 176.600 0.141 0.000 1.047 6 E CA -0.292 56.208 56.400 0.166 0.000 0.874 6 E CB 2.066 31.936 29.700 0.284 0.000 1.033 6 E HN 0.493 nan 8.360 nan 0.000 0.409 7 S N 0.060 115.843 115.700 0.139 0.000 2.705 7 S HA 0.693 5.169 4.470 0.009 0.000 0.280 7 S C 0.509 175.157 174.600 0.079 0.000 1.174 7 S CA -0.191 58.063 58.200 0.090 0.000 0.823 7 S CB 1.312 64.550 63.200 0.063 0.000 1.162 7 S HN 1.258 nan 8.310 nan 0.000 0.487 8 G N -0.705 108.119 108.800 0.041 0.000 2.148 8 G HA2 0.125 4.091 3.960 0.009 0.000 0.203 8 G HA3 0.125 4.091 3.960 0.009 0.000 0.203 8 G C 0.505 175.389 174.900 -0.026 0.000 0.993 8 G CA 0.032 45.141 45.100 0.015 0.000 0.661 8 G HN 1.423 nan 8.290 nan 0.000 0.518 9 G N -1.130 107.659 108.800 -0.019 0.000 2.488 9 G HA2 0.962 4.927 3.960 0.009 0.000 0.318 9 G HA3 0.962 4.927 3.960 0.009 0.000 0.318 9 G C 0.507 175.396 174.900 -0.019 0.000 1.188 9 G CA 0.548 45.626 45.100 -0.038 0.000 0.944 9 G HN 1.602 nan 8.290 nan 0.000 0.495 10 G N -1.207 107.584 108.800 -0.015 0.000 2.512 10 G HA2 0.410 4.376 3.960 0.009 0.000 0.181 10 G HA3 0.410 4.376 3.960 0.009 0.000 0.181 10 G C -1.637 173.269 174.900 0.010 0.000 1.173 10 G CA -0.477 44.618 45.100 -0.007 0.000 0.988 10 G HN 1.115 nan 8.290 nan 0.000 0.485 11 L N 1.731 122.969 121.223 0.025 0.000 2.278 11 L HA 0.686 5.032 4.340 0.009 0.000 0.287 11 L C 0.301 177.208 176.870 0.061 0.000 1.072 11 L CA -0.744 54.138 54.840 0.070 0.000 0.819 11 L CB 0.845 42.976 42.059 0.119 0.000 1.176 11 L HN 1.031 nan 8.230 nan 0.000 0.435 12 V N 2.488 122.439 119.914 0.061 0.000 2.735 12 V HA 0.585 4.710 4.120 0.009 0.000 0.310 12 V C -0.300 175.824 176.094 0.050 0.000 1.061 12 V CA -0.981 61.343 62.300 0.039 0.000 0.913 12 V CB 1.564 33.390 31.823 0.005 0.000 1.005 12 V HN 0.757 nan 8.190 nan 0.000 0.428 13 Q N 2.585 122.405 119.800 0.033 0.000 2.373 13 Q HA 0.334 4.679 4.340 0.009 0.000 0.255 13 Q C -2.439 173.568 176.000 0.011 0.000 0.980 13 Q CA -1.501 54.316 55.803 0.024 0.000 0.882 13 Q CB 0.539 29.284 28.738 0.011 0.000 1.249 13 Q HN 0.552 nan 8.270 nan 0.000 0.438 14 P HA -0.051 nan 4.420 nan 0.000 0.265 14 P C 0.560 177.853 177.300 -0.013 0.000 1.193 14 P CA 0.960 64.060 63.100 -0.000 0.000 0.765 14 P CB 0.395 32.095 31.700 -0.001 0.000 0.823 15 G N 1.450 110.236 108.800 -0.022 0.000 2.199 15 G HA2 -0.176 3.790 3.960 0.009 0.000 0.254 15 G HA3 -0.176 3.790 3.960 0.009 0.000 0.254 15 G C 0.671 175.549 174.900 -0.035 0.000 0.982 15 G CA -0.048 45.033 45.100 -0.031 0.000 0.632 15 G HN 0.883 nan 8.290 nan 0.000 0.529 16 G N -0.577 108.205 108.800 -0.030 0.000 2.508 16 G HA2 0.630 4.595 3.960 0.009 0.000 0.278 16 G HA3 0.630 4.595 3.960 0.009 0.000 0.278 16 G C -0.025 174.847 174.900 -0.047 0.000 1.389 16 G CA 0.748 45.828 45.100 -0.032 0.000 1.050 16 G HN 1.041 nan 8.290 nan 0.000 0.522 17 S N -1.396 114.275 115.700 -0.049 0.000 2.588 17 S HA 0.728 5.203 4.470 0.009 0.000 0.275 17 S C -0.697 173.865 174.600 -0.064 0.000 1.130 17 S CA -0.555 57.606 58.200 -0.065 0.000 0.855 17 S CB 1.635 64.797 63.200 -0.064 0.000 1.116 17 S HN 0.917 nan 8.310 nan 0.000 0.472 18 L N -0.956 120.216 121.223 -0.084 0.000 2.600 18 L HA 0.738 5.083 4.340 0.009 0.000 0.257 18 L C -1.518 175.293 176.870 -0.097 0.000 1.048 18 L CA -0.971 53.818 54.840 -0.085 0.000 0.869 18 L CB 2.135 44.136 42.059 -0.097 0.000 1.482 18 L HN 0.604 nan 8.230 nan 0.000 0.408 19 K N 2.108 122.465 120.400 -0.072 0.000 2.592 19 K HA 0.519 4.844 4.320 0.009 0.000 0.212 19 K C -1.162 175.427 176.600 -0.020 0.000 1.013 19 K CA -0.559 55.705 56.287 -0.038 0.000 1.034 19 K CB 0.890 33.393 32.500 0.005 0.000 1.292 19 K HN 0.621 nan 8.250 nan 0.000 0.521 20 L N 2.240 123.377 121.223 -0.144 0.000 2.499 20 L HA 0.102 4.448 4.340 0.009 0.000 0.273 20 L C 0.210 177.128 176.870 0.079 0.000 1.195 20 L CA 0.248 55.007 54.840 -0.135 0.000 0.882 20 L CB 0.896 42.679 42.059 -0.460 0.000 1.133 20 L HN 0.486 nan 8.230 nan 0.000 0.483 21 S N 1.668 117.483 115.700 0.191 0.000 2.578 21 S HA 0.513 4.988 4.470 0.009 0.000 0.301 21 S C -0.769 173.967 174.600 0.225 0.000 1.091 21 S CA -0.613 57.685 58.200 0.162 0.000 1.032 21 S CB 2.059 65.323 63.200 0.106 0.000 1.064 21 S HN 0.745 nan 8.310 nan 0.000 0.508 22 c N 2.912 121.542 118.600 0.049 0.000 2.432 22 c HA 0.813 5.389 4.570 0.009 0.000 0.334 22 c C -0.206 173.796 174.090 -0.147 0.000 1.155 22 c CA -0.452 55.866 56.329 -0.018 0.000 1.335 22 c CB -0.782 41.631 42.510 -0.160 0.000 1.964 22 c HN 0.955 nan 8.230 nan 0.000 0.444 23 A N 4.754 127.513 122.820 -0.103 0.000 2.276 23 A HA 0.842 5.168 4.320 0.009 0.000 0.316 23 A C 0.238 177.758 177.584 -0.107 0.000 1.229 23 A CA 0.130 52.075 52.037 -0.153 0.000 0.851 23 A CB 0.800 19.739 19.000 -0.102 0.000 1.165 23 A HN 1.818 nan 8.150 nan 0.000 0.513 24 A N 2.141 124.842 122.820 -0.198 0.000 2.282 24 A HA 0.889 5.214 4.320 0.009 0.000 0.319 24 A C 0.351 177.829 177.584 -0.176 0.000 1.121 24 A CA 0.219 52.181 52.037 -0.126 0.000 0.836 24 A CB 0.549 19.449 19.000 -0.167 0.000 1.146 24 A HN 2.270 nan 8.150 nan 0.000 0.494 25 S N -1.207 114.424 115.700 -0.115 0.000 2.578 25 S HA 0.609 5.085 4.470 0.009 0.000 0.272 25 S C 0.275 174.924 174.600 0.083 0.000 1.145 25 S CA 0.207 58.359 58.200 -0.079 0.000 0.835 25 S CB 0.761 63.953 63.200 -0.013 0.000 1.104 25 S HN 2.656 nan 8.310 nan 0.000 0.458 26 G N 0.223 109.068 108.800 0.076 0.000 2.159 26 G HA2 -0.023 3.942 3.960 0.009 0.000 0.256 26 G HA3 -0.023 3.942 3.960 0.009 0.000 0.256 26 G C -0.168 174.925 174.900 0.322 0.000 0.977 26 G CA 0.863 46.072 45.100 0.182 0.000 0.652 26 G HN 2.154 nan 8.290 nan 0.000 0.531 27 F N -2.012 117.977 119.950 0.065 0.000 2.744 27 F HA 0.609 5.141 4.527 0.008 0.000 0.311 27 F C -0.905 174.990 175.800 0.157 0.000 1.144 27 F CA -1.816 56.248 58.000 0.107 0.000 0.938 27 F CB 0.699 39.761 39.000 0.104 0.000 1.292 27 F HN -0.026 nan 8.300 nan 0.000 0.444 28 D N 1.987 122.528 120.400 0.236 0.000 2.348 28 D HA -0.029 4.616 4.640 0.009 0.000 0.259 28 D C 0.428 176.849 176.300 0.201 0.000 1.296 28 D CA 0.213 54.294 54.000 0.135 0.000 0.931 28 D CB 0.387 41.276 40.800 0.148 0.000 1.067 28 D HN 0.771 nan 8.370 nan 0.000 0.503 29 Y N 3.818 124.008 120.300 -0.183 0.000 2.293 29 Y HA -0.107 4.448 4.550 0.008 0.000 0.291 29 Y C 1.379 177.361 175.900 0.138 0.000 1.137 29 Y CA 0.818 58.837 58.100 -0.134 0.000 1.202 29 Y CB 0.021 38.305 38.460 -0.293 0.000 0.990 29 Y HN 0.282 nan 8.280 nan 0.000 0.537 30 S N -0.003 115.757 115.700 0.099 0.000 2.606 30 S HA 0.190 4.665 4.470 0.009 0.000 0.257 30 S C 0.887 175.506 174.600 0.032 0.000 1.327 30 S CA 0.262 58.470 58.200 0.014 0.000 0.984 30 S CB 0.473 63.702 63.200 0.049 0.000 0.941 30 S HN 0.609 nan 8.310 nan 0.000 0.576 31 R N -0.846 119.642 120.500 -0.021 0.000 3.385 31 R HA -0.166 4.180 4.340 0.009 0.000 0.368 31 R C -1.003 175.251 176.300 -0.078 0.000 0.508 31 R CA 1.604 57.661 56.100 -0.072 0.000 1.497 31 R CB -1.881 28.328 30.300 -0.152 0.000 1.814 31 R HN 0.761 nan 8.270 nan 0.000 0.356 32 Y N -0.648 119.717 120.300 0.109 0.000 2.387 32 Y HA 0.328 4.883 4.550 0.008 0.000 0.336 32 Y C 0.355 176.329 175.900 0.122 0.000 1.067 32 Y CA -1.001 57.227 58.100 0.213 0.000 1.114 32 Y CB 0.876 39.452 38.460 0.194 0.000 1.208 32 Y HN -0.072 nan 8.280 nan 0.000 0.458 33 W N 4.567 126.030 121.300 0.272 0.000 2.253 33 W HA 0.298 4.963 4.660 0.009 0.000 0.322 33 W C -0.486 176.070 176.519 0.062 0.000 1.342 33 W CA -0.420 56.972 57.345 0.078 0.000 1.218 33 W CB 0.328 29.752 29.460 -0.060 0.000 1.205 33 W HN 0.172 nan 8.180 nan 0.000 0.551 34 M N 2.517 122.210 119.600 0.154 0.000 2.478 34 M HA 0.461 4.946 4.480 0.009 0.000 0.327 34 M C -0.120 176.231 176.300 0.085 0.000 1.187 34 M CA -0.817 54.520 55.300 0.061 0.000 1.022 34 M CB 1.620 34.209 32.600 -0.017 0.000 1.629 34 M HN 0.322 nan 8.290 nan 0.000 0.461 35 S N 0.349 116.040 115.700 -0.015 0.000 2.579 35 S HA 0.740 5.216 4.470 0.009 0.000 0.272 35 S C -2.320 172.187 174.600 -0.155 0.000 1.141 35 S CA -0.582 57.667 58.200 0.082 0.000 0.843 35 S CB 1.117 64.557 63.200 0.400 0.000 1.122 35 S HN 0.577 nan 8.310 nan 0.000 0.468 36 W N 2.075 123.412 121.300 0.061 0.000 2.532 36 W HA 0.701 5.366 4.660 0.007 0.000 0.321 36 W C -0.971 175.515 176.519 -0.055 0.000 1.037 36 W CA -0.539 56.817 57.345 0.019 0.000 1.220 36 W CB 1.765 31.211 29.460 -0.024 0.000 1.361 36 W HN 0.390 nan 8.180 nan 0.000 0.468 37 V N 4.388 124.468 119.914 0.277 0.000 2.709 37 V HA 0.573 4.698 4.120 0.009 0.000 0.308 37 V C -0.227 176.009 176.094 0.237 0.000 1.062 37 V CA -1.278 61.133 62.300 0.184 0.000 0.901 37 V CB 1.861 33.727 31.823 0.071 0.000 1.003 37 V HN 0.581 nan 8.190 nan 0.000 0.425 38 R N 3.500 124.011 120.500 0.019 0.000 2.778 38 R HA 0.765 5.110 4.340 0.009 0.000 0.277 38 R C -0.968 175.293 176.300 -0.065 0.000 0.977 38 R CA -0.842 55.113 56.100 -0.240 0.000 0.950 38 R CB 2.261 32.032 30.300 -0.881 0.000 1.165 38 R HN 0.673 nan 8.270 nan 0.000 0.474 39 Q N 2.171 121.918 119.800 -0.088 0.000 2.363 39 Q HA 0.425 4.770 4.340 0.009 0.000 0.265 39 Q C -1.255 174.712 176.000 -0.056 0.000 1.032 39 Q CA -0.588 55.216 55.803 0.002 0.000 0.746 39 Q CB 1.942 30.760 28.738 0.134 0.000 1.237 39 Q HN 0.817 nan 8.270 nan 0.000 0.475 40 A N 5.957 128.758 122.820 -0.033 0.000 2.454 40 A HA 0.401 4.726 4.320 0.009 0.000 0.260 40 A C -2.187 175.406 177.584 0.015 0.000 1.106 40 A CA -1.109 50.924 52.037 -0.007 0.000 0.780 40 A CB -0.166 18.843 19.000 0.015 0.000 1.044 40 A HN 0.607 nan 8.150 nan 0.000 0.498 41 P HA 0.154 nan 4.420 nan 0.000 0.265 41 P C 1.166 178.487 177.300 0.035 0.000 1.187 41 P CA 1.610 64.728 63.100 0.030 0.000 0.766 41 P CB 0.460 32.184 31.700 0.039 0.000 0.820 42 G N 2.297 111.116 108.800 0.033 0.000 2.574 42 G HA2 -0.367 3.598 3.960 0.009 0.000 0.301 42 G HA3 -0.367 3.598 3.960 0.009 0.000 0.301 42 G C 0.644 175.561 174.900 0.029 0.000 1.166 42 G CA 0.881 46.000 45.100 0.032 0.000 0.971 42 G HN 0.784 nan 8.290 nan 0.000 0.542 43 K N -0.100 120.318 120.400 0.031 0.000 2.143 43 K HA -0.156 4.169 4.320 0.009 0.000 0.106 43 K C 1.051 177.668 176.600 0.029 0.000 1.291 43 K CA 3.377 59.683 56.287 0.032 0.000 0.562 43 K CB -1.423 31.097 32.500 0.034 0.000 0.504 43 K HN 2.419 nan 8.250 nan 0.000 1.006 44 G N -1.464 107.356 108.800 0.033 0.000 2.650 44 G HA2 0.492 4.458 3.960 0.009 0.000 0.310 44 G HA3 0.492 4.458 3.960 0.009 0.000 0.310 44 G C -1.334 173.594 174.900 0.047 0.000 1.270 44 G CA -0.539 44.581 45.100 0.033 0.000 0.810 44 G HN 0.371 nan 8.290 nan 0.000 0.493 45 L N 1.073 122.327 121.223 0.051 0.000 2.326 45 L HA 0.524 4.870 4.340 0.009 0.000 0.278 45 L C -0.157 176.771 176.870 0.096 0.000 1.092 45 L CA -0.468 54.421 54.840 0.082 0.000 0.810 45 L CB 1.257 43.359 42.059 0.073 0.000 1.153 45 L HN 0.209 nan 8.230 nan 0.000 0.439 46 K N 2.865 123.331 120.400 0.111 0.000 2.468 46 K HA 0.220 4.545 4.320 0.009 0.000 0.252 46 K C -1.508 175.198 176.600 0.177 0.000 0.932 46 K CA -0.625 55.746 56.287 0.140 0.000 0.794 46 K CB 2.647 35.209 32.500 0.105 0.000 1.241 46 K HN 0.472 nan 8.250 nan 0.000 0.428 47 W N 4.415 125.740 121.300 0.042 0.000 2.338 47 W HA 0.269 4.933 4.660 0.007 0.000 0.307 47 W C 0.258 176.817 176.519 0.067 0.000 1.167 47 W CA -0.341 57.043 57.345 0.064 0.000 1.208 47 W CB 0.425 29.969 29.460 0.140 0.000 1.228 47 W HN 0.651 nan 8.180 nan 0.000 0.499 48 I N 4.494 124.722 120.570 -0.571 0.000 2.272 48 I HA 0.338 4.513 4.170 0.009 0.000 0.235 48 I C 1.567 176.923 176.117 -1.267 0.000 1.071 48 I CA 1.671 62.497 61.300 -0.790 0.000 1.374 48 I CB -0.737 36.830 38.000 -0.723 0.000 1.121 48 I HN 0.584 nan 8.210 nan 0.000 0.420 49 G N -0.767 107.220 108.800 -1.355 0.000 2.554 49 G HA2 0.561 4.526 3.960 0.009 0.000 0.306 49 G HA3 0.561 4.526 3.960 0.009 0.000 0.306 49 G C -1.763 173.021 174.900 -0.193 0.000 1.320 49 G CA -0.404 44.048 45.100 -1.080 0.000 0.800 49 G HN 0.197 nan 8.290 nan 0.000 0.481 50 E N -1.550 118.730 120.200 0.133 0.000 2.446 50 E HA 0.761 5.117 4.350 0.009 0.000 0.276 50 E C -1.785 174.898 176.600 0.139 0.000 0.969 50 E CA -1.029 55.546 56.400 0.291 0.000 0.800 50 E CB 2.814 32.818 29.700 0.507 0.000 1.341 50 E HN 0.733 nan 8.360 nan 0.000 0.460 51 I N 2.246 122.888 120.570 0.119 0.000 2.649 51 I HA 0.236 4.412 4.170 0.009 0.000 0.289 51 I C -1.540 174.372 176.117 -0.342 0.000 1.222 51 I CA -0.757 60.491 61.300 -0.086 0.000 1.046 51 I CB 1.804 39.798 38.000 -0.011 0.000 1.272 51 I HN 0.777 nan 8.210 nan 0.000 0.425 52 N N 7.466 125.644 118.700 -0.869 0.000 2.379 52 N HA 0.482 5.228 4.740 0.009 0.000 0.260 52 N C -2.433 172.685 175.510 -0.654 0.000 1.254 52 N CA -1.453 50.753 53.050 -1.405 0.000 0.958 52 N CB -0.124 37.099 38.487 -2.107 0.000 1.208 52 N HN 0.214 nan 8.380 nan 0.000 0.532 53 P HA -0.093 nan 4.420 nan 0.000 0.217 53 P C 0.784 177.977 177.300 -0.179 0.000 1.150 53 P CA 1.194 64.135 63.100 -0.265 0.000 0.832 53 P CB 0.011 31.605 31.700 -0.177 0.000 0.787 54 V N -4.675 115.119 119.914 -0.200 0.000 3.415 54 V HA 0.244 4.369 4.120 0.009 0.000 0.325 54 V C 0.644 176.665 176.094 -0.121 0.000 1.313 54 V CA 0.068 62.296 62.300 -0.121 0.000 1.228 54 V CB -1.484 30.280 31.823 -0.097 0.000 1.131 54 V HN 0.038 nan 8.190 nan 0.000 0.433 55 S N 0.775 116.381 115.700 -0.156 0.000 3.123 55 S HA -0.285 4.190 4.470 0.009 0.000 0.330 55 S C 1.602 176.138 174.600 -0.107 0.000 1.248 55 S CA 1.561 59.691 58.200 -0.116 0.000 1.000 55 S CB -1.920 61.260 63.200 -0.034 0.000 1.049 55 S HN 1.254 nan 8.310 nan 0.000 0.658 56 S N -0.967 114.653 115.700 -0.134 0.000 2.522 56 S HA 0.180 4.655 4.470 0.009 0.000 0.227 56 S C 0.608 175.159 174.600 -0.083 0.000 0.986 56 S CA 0.482 58.630 58.200 -0.088 0.000 0.929 56 S CB 0.109 63.263 63.200 -0.076 0.000 0.769 56 S HN 0.488 nan 8.310 nan 0.000 0.529 57 T N 1.880 116.346 114.554 -0.147 0.000 2.921 57 T HA 0.640 4.995 4.350 0.009 0.000 0.297 57 T C -1.015 173.614 174.700 -0.118 0.000 1.013 57 T CA -0.476 61.569 62.100 -0.091 0.000 0.990 57 T CB 1.527 70.390 68.868 -0.009 0.000 1.023 57 T HN 0.200 nan 8.240 nan 0.000 0.447 58 I N 3.790 124.315 120.570 -0.075 0.000 2.468 58 I HA 0.378 4.554 4.170 0.009 0.000 0.284 58 I C -0.815 175.139 176.117 -0.273 0.000 1.038 58 I CA -0.881 60.315 61.300 -0.174 0.000 1.083 58 I CB 1.591 39.487 38.000 -0.174 0.000 1.223 58 I HN 0.429 nan 8.210 nan 0.000 0.443 59 N N 5.875 124.448 118.700 -0.211 0.000 2.361 59 N HA 0.551 5.297 4.740 0.009 0.000 0.302 59 N C -1.272 174.069 175.510 -0.283 0.000 1.074 59 N CA -0.497 52.500 53.050 -0.088 0.000 0.850 59 N CB 1.953 40.588 38.487 0.246 0.000 1.228 59 N HN 0.354 nan 8.380 nan 0.000 0.491 60 Y N -0.923 119.461 120.300 0.140 0.000 2.630 60 Y HA 0.359 4.912 4.550 0.004 0.000 0.337 60 Y C 1.256 177.191 175.900 0.058 0.000 1.051 60 Y CA -0.965 57.093 58.100 -0.070 0.000 1.121 60 Y CB 1.157 39.661 38.460 0.073 0.000 1.299 60 Y HN 0.302 nan 8.280 nan 0.000 0.498 61 T N 2.417 117.030 114.554 0.099 0.000 2.802 61 T HA 0.100 4.455 4.350 0.009 0.000 0.305 61 T C -1.924 172.965 174.700 0.316 0.000 1.053 61 T CA -1.581 60.726 62.100 0.344 0.000 1.058 61 T CB 0.248 69.272 68.868 0.259 0.000 0.988 61 T HN 0.420 nan 8.240 nan 0.000 0.539 62 P HA 0.017 nan 4.420 nan 0.000 0.314 62 P C 0.149 177.556 177.300 0.178 0.000 1.521 62 P CA 0.058 63.279 63.100 0.202 0.000 0.754 62 P CB -1.175 30.627 31.700 0.169 0.000 1.692 63 S N -0.172 115.658 115.700 0.216 0.000 2.585 63 S HA 0.220 4.696 4.470 0.009 0.000 0.273 63 S C 0.236 174.888 174.600 0.086 0.000 1.339 63 S CA -0.679 57.632 58.200 0.185 0.000 1.028 63 S CB 0.433 63.846 63.200 0.355 0.000 0.906 63 S HN 0.078 nan 8.310 nan 0.000 0.528 64 L N 1.769 122.997 121.223 0.009 0.000 2.349 64 L HA 0.394 4.740 4.340 0.009 0.000 0.275 64 L C 0.452 177.282 176.870 -0.067 0.000 1.115 64 L CA -0.939 53.891 54.840 -0.017 0.000 0.820 64 L CB 0.203 42.248 42.059 -0.023 0.000 1.135 64 L HN 0.835 nan 8.230 nan 0.000 0.445 65 K N 3.718 124.095 120.400 -0.038 0.000 3.395 65 K HA -0.304 4.021 4.320 0.009 0.000 0.316 65 K C 0.512 177.043 176.600 -0.115 0.000 0.881 65 K CA 1.086 57.340 56.287 -0.054 0.000 0.964 65 K CB -0.779 31.701 32.500 -0.035 0.000 1.488 65 K HN 0.764 nan 8.250 nan 0.000 0.414 66 D N 1.070 121.380 120.400 -0.150 0.000 2.911 66 D HA -0.250 4.396 4.640 0.009 0.000 0.227 66 D C 0.715 176.846 176.300 -0.282 0.000 1.164 66 D CA 1.389 55.267 54.000 -0.203 0.000 0.782 66 D CB -0.133 40.593 40.800 -0.123 0.000 1.094 66 D HN 0.702 nan 8.370 nan 0.000 0.425 67 K N -0.203 119.965 120.400 -0.388 0.000 2.002 67 K HA -0.044 4.282 4.320 0.009 0.000 0.209 67 K C 0.571 176.741 176.600 -0.716 0.000 1.048 67 K CA 1.359 57.279 56.287 -0.612 0.000 0.930 67 K CB -0.061 31.917 32.500 -0.871 0.000 0.714 67 K HN 0.236 nan 8.250 nan 0.000 0.438 68 F N -0.253 119.508 119.950 -0.316 0.000 2.483 68 F HA 0.483 5.015 4.527 0.007 0.000 0.329 68 F C -0.012 175.536 175.800 -0.420 0.000 1.064 68 F CA -1.118 56.686 58.000 -0.326 0.000 0.986 68 F CB 1.264 40.106 39.000 -0.264 0.000 1.218 68 F HN -0.271 nan 8.300 nan 0.000 0.484 69 I N 3.373 123.968 120.570 0.043 0.000 2.542 69 I HA 0.285 4.460 4.170 0.009 0.000 0.278 69 I C -0.962 175.316 176.117 0.268 0.000 1.069 69 I CA -0.201 61.173 61.300 0.123 0.000 1.100 69 I CB 1.028 39.058 38.000 0.051 0.000 1.204 69 I HN 0.422 nan 8.210 nan 0.000 0.470 70 I N 5.205 126.081 120.570 0.509 0.000 2.395 70 I HA 0.312 4.487 4.170 0.009 0.000 0.289 70 I C 0.513 176.808 176.117 0.296 0.000 1.023 70 I CA 0.164 61.695 61.300 0.386 0.000 1.350 70 I CB 1.256 39.475 38.000 0.365 0.000 1.409 70 I HN 0.561 nan 8.210 nan 0.000 0.507 71 S N 6.434 122.321 115.700 0.311 0.000 2.618 71 S HA 0.857 5.333 4.470 0.009 0.000 0.277 71 S C -0.819 173.988 174.600 0.346 0.000 1.138 71 S CA -1.072 57.285 58.200 0.263 0.000 0.844 71 S CB 2.504 65.828 63.200 0.206 0.000 1.127 71 S HN 0.770 nan 8.310 nan 0.000 0.474 72 R N 0.372 121.043 120.500 0.284 0.000 2.725 72 R HA 0.660 5.006 4.340 0.009 0.000 0.277 72 R C -1.964 174.508 176.300 0.286 0.000 0.987 72 R CA -0.714 55.584 56.100 0.331 0.000 0.901 72 R CB 1.590 32.075 30.300 0.309 0.000 1.207 72 R HN 0.644 nan 8.270 nan 0.000 0.463 73 D N 2.237 122.822 120.400 0.308 0.000 2.461 73 D HA 0.179 4.824 4.640 0.009 0.000 0.240 73 D C -0.620 175.773 176.300 0.155 0.000 1.094 73 D CA -0.443 53.686 54.000 0.215 0.000 0.868 73 D CB 1.079 42.026 40.800 0.246 0.000 1.062 73 D HN 0.788 nan 8.370 nan 0.000 0.530 74 N N 1.932 120.746 118.700 0.190 0.000 2.381 74 N HA -0.117 4.628 4.740 0.009 0.000 0.182 74 N C 1.773 177.338 175.510 0.091 0.000 1.025 74 N CA 0.578 53.763 53.050 0.224 0.000 0.888 74 N CB 0.316 38.925 38.487 0.204 0.000 0.965 74 N HN 0.456 nan 8.380 nan 0.000 0.438 75 A N 1.517 124.372 122.820 0.058 0.000 1.933 75 A HA -0.128 4.197 4.320 0.009 0.000 0.218 75 A C 1.950 179.529 177.584 -0.008 0.000 1.175 75 A CA 1.408 53.461 52.037 0.026 0.000 0.628 75 A CB -0.094 18.924 19.000 0.030 0.000 0.814 75 A HN 0.163 nan 8.150 nan 0.000 0.444 76 K N -1.050 119.335 120.400 -0.025 0.000 2.367 76 K HA 0.146 4.471 4.320 0.009 0.000 0.194 76 K C -0.769 175.719 176.600 -0.186 0.000 1.027 76 K CA 0.375 56.624 56.287 -0.064 0.000 1.075 76 K CB 0.348 32.845 32.500 -0.006 0.000 0.845 76 K HN 0.343 nan 8.250 nan 0.000 0.529 77 D N 1.156 121.379 120.400 -0.295 0.000 2.828 77 D HA -0.124 4.522 4.640 0.009 0.000 0.241 77 D C -1.320 174.370 176.300 -1.018 0.000 1.142 77 D CA 1.090 54.658 54.000 -0.720 0.000 0.755 77 D CB -1.012 39.533 40.800 -0.424 0.000 1.014 77 D HN 0.114 nan 8.370 nan 0.000 0.420 78 T N 0.016 113.985 114.554 -0.975 0.000 3.041 78 T HA 0.563 4.919 4.350 0.009 0.000 0.321 78 T C -0.907 173.504 174.700 -0.482 0.000 1.184 78 T CA -0.771 60.931 62.100 -0.664 0.000 1.050 78 T CB 1.914 70.509 68.868 -0.455 0.000 1.159 78 T HN 0.155 nan 8.240 nan 0.000 0.469 79 L N 3.003 124.015 121.223 -0.352 0.000 2.322 79 L HA 0.722 5.068 4.340 0.009 0.000 0.281 79 L C -1.736 175.102 176.870 -0.053 0.000 1.014 79 L CA -0.524 54.293 54.840 -0.038 0.000 0.815 79 L CB 0.688 42.794 42.059 0.078 0.000 1.247 79 L HN 0.673 nan 8.230 nan 0.000 0.421 80 Y N 4.905 125.474 120.300 0.447 0.000 2.446 80 Y HA 0.681 5.237 4.550 0.009 0.000 0.338 80 Y C -0.642 175.435 175.900 0.296 0.000 1.055 80 Y CA -0.767 57.545 58.100 0.354 0.000 1.101 80 Y CB 1.962 40.521 38.460 0.165 0.000 1.221 80 Y HN 0.523 nan 8.280 nan 0.000 0.460 81 L N 2.853 124.063 121.223 -0.022 0.000 2.385 81 L HA 0.498 4.843 4.340 0.009 0.000 0.273 81 L C -1.255 175.476 176.870 -0.231 0.000 0.990 81 L CA -0.686 53.899 54.840 -0.426 0.000 0.821 81 L CB 2.012 43.184 42.059 -1.479 0.000 1.279 81 L HN 0.656 nan 8.230 nan 0.000 0.412 82 Q N 5.093 124.836 119.800 -0.094 0.000 2.348 82 Q HA 0.613 4.958 4.340 0.009 0.000 0.265 82 Q C -1.279 174.687 176.000 -0.056 0.000 0.998 82 Q CA -0.369 55.389 55.803 -0.075 0.000 0.831 82 Q CB 1.953 30.671 28.738 -0.035 0.000 1.251 82 Q HN 0.615 nan 8.270 nan 0.000 0.456 83 I N 2.061 122.574 120.570 -0.095 0.000 2.378 83 I HA 0.361 4.537 4.170 0.009 0.000 0.291 83 I C -0.003 176.034 176.117 -0.134 0.000 0.992 83 I CA -0.435 60.808 61.300 -0.095 0.000 1.154 83 I CB 1.640 39.604 38.000 -0.060 0.000 1.315 83 I HN 0.500 nan 8.210 nan 0.000 0.448 84 S N 4.686 120.281 115.700 -0.174 0.000 2.638 84 S HA 0.575 5.050 4.470 0.009 0.000 0.302 84 S C -0.392 174.116 174.600 -0.154 0.000 1.096 84 S CA -0.897 57.219 58.200 -0.140 0.000 0.953 84 S CB 1.834 64.959 63.200 -0.125 0.000 1.107 84 S HN 0.533 nan 8.310 nan 0.000 0.503 85 K N 0.533 120.867 120.400 -0.110 0.000 3.653 85 K HA -0.106 4.220 4.320 0.009 0.000 0.275 85 K C 0.267 176.811 176.600 -0.093 0.000 0.962 85 K CA 0.765 56.994 56.287 -0.095 0.000 0.773 85 K CB -2.617 29.820 32.500 -0.104 0.000 1.463 85 K HN 1.039 nan 8.250 nan 0.000 0.450 86 V N -1.530 118.343 119.914 -0.068 0.000 3.051 86 V HA 0.524 4.650 4.120 0.009 0.000 0.306 86 V C 0.929 177.011 176.094 -0.020 0.000 1.083 86 V CA -0.361 61.912 62.300 -0.044 0.000 1.104 86 V CB 1.183 32.990 31.823 -0.027 0.000 1.027 86 V HN 0.493 nan 8.190 nan 0.000 0.483 87 R N 1.225 121.727 120.500 0.004 0.000 2.846 87 R HA 0.475 4.820 4.340 0.009 0.000 0.263 87 R C 1.238 177.564 176.300 0.043 0.000 1.080 87 R CA -0.302 55.807 56.100 0.016 0.000 0.961 87 R CB 1.372 31.677 30.300 0.008 0.000 1.231 87 R HN 0.668 nan 8.270 nan 0.000 0.465 88 S N 1.005 116.730 115.700 0.043 0.000 2.374 88 S HA -0.189 4.286 4.470 0.009 0.000 0.227 88 S C 1.287 175.928 174.600 0.069 0.000 1.037 88 S CA 1.921 60.155 58.200 0.057 0.000 1.024 88 S CB -0.185 63.042 63.200 0.046 0.000 0.861 88 S HN 0.481 nan 8.310 nan 0.000 0.456 89 E N 1.275 121.512 120.200 0.062 0.000 2.160 89 E HA -0.129 4.227 4.350 0.009 0.000 0.195 89 E C 1.285 177.948 176.600 0.106 0.000 0.991 89 E CA 1.196 57.640 56.400 0.073 0.000 0.810 89 E CB -0.154 29.583 29.700 0.062 0.000 0.742 89 E HN 0.450 nan 8.360 nan 0.000 0.466 90 D N 0.109 120.582 120.400 0.121 0.000 2.349 90 D HA -0.020 4.626 4.640 0.009 0.000 0.224 90 D C -0.118 176.321 176.300 0.233 0.000 1.029 90 D CA 0.467 54.588 54.000 0.201 0.000 0.879 90 D CB 0.027 40.922 40.800 0.159 0.000 0.906 90 D HN 0.045 nan 8.370 nan 0.000 0.528 91 T N 1.643 116.291 114.554 0.155 0.000 2.750 91 T HA 0.459 4.815 4.350 0.009 0.000 0.286 91 T C 0.185 174.959 174.700 0.125 0.000 0.911 91 T CA -0.116 62.072 62.100 0.147 0.000 1.130 91 T CB 0.694 69.632 68.868 0.116 0.000 0.873 91 T HN 0.102 nan 8.240 nan 0.000 0.536 92 A N 3.355 126.268 122.820 0.156 0.000 2.564 92 A HA 0.690 5.016 4.320 0.009 0.000 0.291 92 A C -1.720 175.874 177.584 0.018 0.000 1.102 92 A CA -0.904 51.139 52.037 0.009 0.000 0.660 92 A CB 0.905 19.790 19.000 -0.191 0.000 1.283 92 A HN 0.619 nan 8.150 nan 0.000 0.430 93 L N 0.738 121.886 121.223 -0.126 0.000 2.276 93 L HA 0.663 5.008 4.340 0.009 0.000 0.286 93 L C -1.519 175.131 176.870 -0.367 0.000 1.061 93 L CA -0.058 54.674 54.840 -0.181 0.000 0.807 93 L CB 0.055 41.960 42.059 -0.255 0.000 1.177 93 L HN 0.521 nan 8.230 nan 0.000 0.429 94 Y N 5.151 125.326 120.300 -0.208 0.000 2.331 94 Y HA 0.475 5.030 4.550 0.009 0.000 0.338 94 Y C -0.921 175.009 175.900 0.050 0.000 0.976 94 Y CA -0.123 57.963 58.100 -0.024 0.000 1.137 94 Y CB 1.103 39.600 38.460 0.063 0.000 1.172 94 Y HN 0.465 nan 8.280 nan 0.000 0.478 95 Y N 2.241 122.802 120.300 0.435 0.000 2.352 95 Y HA 0.458 5.013 4.550 0.008 0.000 0.339 95 Y C 0.261 176.274 175.900 0.187 0.000 0.992 95 Y CA -1.618 56.686 58.100 0.341 0.000 1.100 95 Y CB 1.047 39.745 38.460 0.396 0.000 1.192 95 Y HN 0.674 nan 8.280 nan 0.000 0.458 96 c N 1.107 119.721 118.600 0.023 0.000 2.405 96 c HA 0.987 5.562 4.570 0.009 0.000 0.365 96 c C 0.145 174.108 174.090 -0.211 0.000 1.233 96 c CA -0.674 55.364 56.329 -0.485 0.000 2.230 96 c CB -0.137 41.835 42.510 -0.896 0.000 2.443 96 c HN 1.004 nan 8.230 nan 0.000 0.556 97 A N 3.176 125.830 122.820 -0.277 0.000 2.486 97 A HA 0.778 5.104 4.320 0.009 0.000 0.300 97 A C -0.516 176.969 177.584 -0.166 0.000 1.048 97 A CA -0.679 51.175 52.037 -0.305 0.000 0.696 97 A CB 1.009 19.633 19.000 -0.627 0.000 1.278 97 A HN 1.032 nan 8.150 nan 0.000 0.405 98 R N 2.421 122.814 120.500 -0.178 0.000 2.265 98 R HA 0.518 4.863 4.340 0.009 0.000 0.314 98 R C -1.161 175.119 176.300 -0.033 0.000 1.053 98 R CA -0.340 55.654 56.100 -0.177 0.000 0.931 98 R CB 0.295 30.282 30.300 -0.522 0.000 1.024 98 R HN 0.711 nan 8.270 nan 0.000 0.457 99 L N 5.398 126.718 121.223 0.161 0.000 2.292 99 L HA 0.377 4.723 4.340 0.009 0.000 0.284 99 L C -0.604 176.581 176.870 0.525 0.000 1.065 99 L CA -0.310 54.707 54.840 0.295 0.000 0.806 99 L CB 0.782 43.036 42.059 0.325 0.000 1.175 99 L HN 0.685 nan 8.230 nan 0.000 0.431 100 Y N 2.871 123.114 120.300 -0.095 0.000 3.071 100 Y HA 0.580 5.135 4.550 0.009 0.000 0.301 100 Y C -0.912 174.112 175.900 -1.461 0.000 1.657 100 Y CA -0.921 56.774 58.100 -0.675 0.000 1.078 100 Y CB 1.773 39.965 38.460 -0.446 0.000 1.465 100 Y HN 0.427 nan 8.280 nan 0.000 0.496 101 Y N -1.894 117.277 120.300 -1.882 0.000 2.725 101 Y HA 0.748 5.303 4.550 0.010 0.000 0.333 101 Y C -0.245 175.265 175.900 -0.650 0.000 1.242 101 Y CA -0.848 56.351 58.100 -1.501 0.000 1.059 101 Y CB 0.875 38.305 38.460 -1.716 0.000 1.306 101 Y HN 0.601 nan 8.280 nan 0.000 0.454 102 G N -0.533 108.200 108.800 -0.112 0.000 2.449 102 G HA2 0.059 4.024 3.960 0.009 0.000 0.192 102 G HA3 0.059 4.024 3.960 0.009 0.000 0.192 102 G C -0.125 174.899 174.900 0.206 0.000 1.776 102 G CA -0.169 45.002 45.100 0.119 0.000 0.699 102 G HN 0.551 nan 8.290 nan 0.000 0.745 103 Y N 1.789 122.096 120.300 0.012 0.000 2.680 103 Y HA 0.253 4.808 4.550 0.009 0.000 0.303 103 Y C 2.206 178.017 175.900 -0.149 0.000 1.166 103 Y CA 0.430 58.514 58.100 -0.026 0.000 1.344 103 Y CB -0.016 38.467 38.460 0.039 0.000 1.002 103 Y HN 0.557 nan 8.280 nan 0.000 0.537 104 G N -1.791 106.993 108.800 -0.027 0.000 2.179 104 G HA2 -0.283 3.682 3.960 0.009 0.000 0.220 104 G HA3 -0.283 3.682 3.960 0.009 0.000 0.220 104 G C -0.160 174.533 174.900 -0.346 0.000 0.990 104 G CA -0.535 44.361 45.100 -0.341 0.000 0.646 104 G HN 0.388 nan 8.290 nan 0.000 0.517 105 Y N 0.206 120.479 120.300 -0.046 0.000 2.535 105 Y HA 0.486 5.041 4.550 0.009 0.000 0.349 105 Y C 0.697 176.581 175.900 -0.025 0.000 0.992 105 Y CA -1.346 56.752 58.100 -0.003 0.000 1.248 105 Y CB 0.264 38.734 38.460 0.017 0.000 1.124 105 Y HN 0.218 nan 8.280 nan 0.000 0.520 106 W N 4.713 125.955 121.300 -0.097 0.000 2.193 106 W HA 0.100 4.768 4.660 0.013 0.000 0.338 106 W C -0.212 176.183 176.519 -0.207 0.000 1.310 106 W CA 0.004 57.182 57.345 -0.279 0.000 1.243 106 W CB 0.066 29.262 29.460 -0.441 0.000 1.165 106 W HN 0.423 nan 8.180 nan 0.000 0.566 107 Y N 0.146 120.455 120.300 0.015 0.000 2.665 107 Y HA 0.683 5.239 4.550 0.010 0.000 0.336 107 Y C -1.281 174.544 175.900 -0.125 0.000 1.085 107 Y CA -3.629 54.461 58.100 -0.016 0.000 1.096 107 Y CB 0.259 38.767 38.460 0.080 0.000 1.301 107 Y HN 0.211 nan 8.280 nan 0.000 0.493 108 F N 2.069 122.293 119.950 0.458 0.000 2.334 108 F HA 0.266 4.798 4.527 0.008 0.000 0.365 108 F C 1.004 176.948 175.800 0.240 0.000 1.124 108 F CA -0.351 57.749 58.000 0.168 0.000 1.166 108 F CB 0.528 39.448 39.000 -0.134 0.000 1.355 108 F HN 0.729 nan 8.300 nan 0.000 0.532 109 D N 2.082 122.703 120.400 0.370 0.000 2.081 109 D HA -0.084 4.561 4.640 0.009 0.000 0.194 109 D C -0.043 176.351 176.300 0.156 0.000 0.986 109 D CA 1.525 55.721 54.000 0.326 0.000 0.837 109 D CB 0.392 41.355 40.800 0.272 0.000 0.985 109 D HN 0.100 nan 8.370 nan 0.000 0.448 110 V N 0.427 120.352 119.914 0.019 0.000 2.531 110 V HA 0.398 4.523 4.120 0.009 0.000 0.301 110 V C -0.936 175.202 176.094 0.073 0.000 1.034 110 V CA -0.959 61.380 62.300 0.065 0.000 0.865 110 V CB 1.370 33.125 31.823 -0.113 0.000 0.995 110 V HN 0.173 nan 8.190 nan 0.000 0.424 111 W N 1.888 123.160 121.300 -0.047 0.000 2.497 111 W HA 0.796 5.463 4.660 0.011 0.000 0.359 111 W C 0.749 177.271 176.519 0.004 0.000 1.131 111 W CA -0.596 56.727 57.345 -0.038 0.000 1.280 111 W CB 0.970 30.337 29.460 -0.155 0.000 1.319 111 W HN 0.757 nan 8.180 nan 0.000 0.626 112 G N -0.238 108.758 108.800 0.328 0.000 2.488 112 G HA2 0.491 4.457 3.960 0.009 0.000 0.318 112 G HA3 0.491 4.457 3.960 0.009 0.000 0.318 112 G C 0.662 175.777 174.900 0.358 0.000 1.188 112 G CA -0.244 45.018 45.100 0.270 0.000 0.944 112 G HN 0.687 nan 8.290 nan 0.000 0.495 113 A N -0.542 122.429 122.820 0.253 0.000 1.892 113 A HA 0.418 4.744 4.320 0.009 0.000 0.218 113 A C 1.602 179.370 177.584 0.307 0.000 1.188 113 A CA 2.286 54.465 52.037 0.237 0.000 0.631 113 A CB -0.933 18.150 19.000 0.138 0.000 0.822 113 A HN 2.600 nan 8.150 nan 0.000 0.447 114 G N -3.504 105.438 108.800 0.236 0.000 2.406 114 G HA2 0.441 4.406 3.960 0.009 0.000 0.680 114 G HA3 0.441 4.406 3.960 0.009 0.000 0.680 114 G C -0.511 174.422 174.900 0.055 0.000 1.338 114 G CA -0.243 44.881 45.100 0.039 0.000 0.941 114 G HN 1.359 nan 8.290 nan 0.000 0.633 115 T N -1.352 113.238 114.554 0.061 0.000 2.886 115 T HA 0.784 5.139 4.350 0.009 0.000 0.292 115 T C 0.090 174.840 174.700 0.082 0.000 1.012 115 T CA -0.009 62.135 62.100 0.073 0.000 0.982 115 T CB 1.801 70.727 68.868 0.096 0.000 1.018 115 T HN 1.602 nan 8.240 nan 0.000 0.451 116 T N -0.087 114.496 114.554 0.048 0.000 2.837 116 T HA 0.640 4.996 4.350 0.009 0.000 0.285 116 T C -0.302 174.440 174.700 0.069 0.000 0.984 116 T CA -0.782 61.355 62.100 0.062 0.000 1.049 116 T CB 1.130 70.005 68.868 0.013 0.000 0.947 116 T HN 0.559 nan 8.240 nan 0.000 0.472 117 V N 3.674 123.662 119.914 0.123 0.000 2.380 117 V HA 0.360 4.485 4.120 0.009 0.000 0.286 117 V C 0.095 176.248 176.094 0.100 0.000 1.015 117 V CA -0.783 61.566 62.300 0.081 0.000 0.834 117 V CB 1.541 33.389 31.823 0.043 0.000 1.009 117 V HN 1.143 nan 8.190 nan 0.000 0.428 118 T N 4.334 118.928 114.554 0.067 0.000 2.743 118 T HA 0.488 4.844 4.350 0.009 0.000 0.293 118 T C -0.112 174.653 174.700 0.108 0.000 0.945 118 T CA -0.385 61.770 62.100 0.091 0.000 1.030 118 T CB 1.491 70.395 68.868 0.060 0.000 0.912 118 T HN 0.278 nan 8.240 nan 0.000 0.483 119 V N 4.277 124.261 119.914 0.117 0.000 2.293 119 V HA 0.667 4.793 4.120 0.009 0.000 0.275 119 V C 0.108 176.273 176.094 0.118 0.000 1.021 119 V CA -0.451 61.909 62.300 0.100 0.000 0.815 119 V CB 0.382 32.248 31.823 0.071 0.000 1.025 119 V HN 1.116 nan 8.190 nan 0.000 0.448 120 S N 2.558 118.342 115.700 0.140 0.000 2.588 120 S HA 0.396 4.871 4.470 0.009 0.000 0.269 120 S C 0.503 175.134 174.600 0.052 0.000 1.157 120 S CA -0.094 58.169 58.200 0.105 0.000 0.824 120 S CB 1.889 65.184 63.200 0.159 0.000 1.126 120 S HN 0.294 nan 8.310 nan 0.000 0.464 121 S N 0.939 116.625 115.700 -0.024 0.000 2.428 121 S HA 0.270 4.745 4.470 0.009 0.000 0.230 121 S C 1.269 175.797 174.600 -0.120 0.000 1.014 121 S CA 0.574 58.740 58.200 -0.055 0.000 0.957 121 S CB -0.788 62.375 63.200 -0.063 0.000 0.784 121 S HN 1.250 nan 8.310 nan 0.000 0.499 122 A N 1.960 124.619 122.820 -0.267 0.000 2.587 122 A HA 0.151 4.477 4.320 0.009 0.000 0.235 122 A C 0.257 177.625 177.584 -0.360 0.000 1.044 122 A CA 0.260 51.980 52.037 -0.528 0.000 0.754 122 A CB 0.004 18.249 19.000 -1.258 0.000 0.968 122 A HN 0.179 nan 8.150 nan 0.000 0.509 123 K N 1.621 121.879 120.400 -0.236 0.000 2.249 123 K HA 0.322 4.647 4.320 0.009 0.000 0.280 123 K C 0.158 176.824 176.600 0.109 0.000 1.033 123 K CA 0.246 56.513 56.287 -0.033 0.000 0.946 123 K CB 0.682 33.167 32.500 -0.025 0.000 1.005 123 K HN 0.646 nan 8.250 nan 0.000 0.469 124 T N 3.450 118.147 114.554 0.239 0.000 2.708 124 T HA 0.041 4.396 4.350 0.009 0.000 0.271 124 T C -0.017 174.829 174.700 0.244 0.000 0.985 124 T CA 0.174 62.469 62.100 0.326 0.000 1.229 124 T CB -0.687 68.323 68.868 0.237 0.000 0.934 124 T HN 0.656 nan 8.240 nan 0.000 0.522 125 T N 3.090 117.812 114.554 0.281 0.000 2.887 125 T HA 0.660 5.015 4.350 0.009 0.000 0.288 125 T C -2.827 171.996 174.700 0.205 0.000 1.021 125 T CA -2.318 59.896 62.100 0.189 0.000 1.000 125 T CB 2.270 71.206 68.868 0.113 0.000 1.034 125 T HN 0.150 nan 8.240 nan 0.000 0.467 126 P HA 0.439 nan 4.420 nan 0.000 0.277 126 P C -2.867 174.431 177.300 -0.004 0.000 1.271 126 P CA -1.914 61.249 63.100 0.106 0.000 0.795 126 P CB -0.238 31.526 31.700 0.107 0.000 1.101 127 P HA 0.224 nan 4.420 nan 0.000 0.292 127 P C -0.594 176.630 177.300 -0.126 0.000 1.283 127 P CA -0.475 62.570 63.100 -0.091 0.000 0.835 127 P CB 0.881 32.406 31.700 -0.291 0.000 1.017 128 S N 1.239 116.844 115.700 -0.158 0.000 2.452 128 S HA 0.352 4.828 4.470 0.009 0.000 0.284 128 S C -0.081 174.106 174.600 -0.689 0.000 1.171 128 S CA -0.437 57.553 58.200 -0.349 0.000 1.064 128 S CB 0.094 63.137 63.200 -0.261 0.000 0.967 128 S HN 0.181 nan 8.310 nan 0.000 0.484 129 V N 5.790 125.323 119.914 -0.634 0.000 2.384 129 V HA 0.462 4.588 4.120 0.009 0.000 0.287 129 V C -1.360 174.477 176.094 -0.429 0.000 1.020 129 V CA -0.602 61.392 62.300 -0.510 0.000 0.850 129 V CB 0.852 32.516 31.823 -0.264 0.000 0.987 129 V HN 0.759 nan 8.190 nan 0.000 0.436 130 Y N 6.032 126.333 120.300 0.002 0.000 2.376 130 Y HA 0.570 5.125 4.550 0.009 0.000 0.340 130 Y C -2.248 173.669 175.900 0.028 0.000 0.965 130 Y CA -3.438 54.673 58.100 0.019 0.000 1.078 130 Y CB 1.857 40.333 38.460 0.027 0.000 1.193 130 Y HN 0.422 nan 8.280 nan 0.000 0.452 131 P HA 0.253 nan 4.420 nan 0.000 0.274 131 P C -0.533 176.853 177.300 0.143 0.000 1.231 131 P CA -0.192 62.999 63.100 0.152 0.000 0.790 131 P CB 1.534 33.319 31.700 0.143 0.000 0.951 132 L N 1.058 122.355 121.223 0.125 0.000 2.732 132 L HA 0.398 4.744 4.340 0.009 0.000 0.246 132 L C 0.787 177.673 176.870 0.027 0.000 1.407 132 L CA -0.787 54.103 54.840 0.083 0.000 0.861 132 L CB 0.433 42.544 42.059 0.086 0.000 1.161 132 L HN 0.347 nan 8.230 nan 0.000 0.510 133 A N 1.739 124.590 122.820 0.052 0.000 2.483 133 A HA 0.525 4.850 4.320 0.009 0.000 0.238 133 A C -2.162 175.471 177.584 0.082 0.000 1.070 133 A CA -0.499 51.577 52.037 0.064 0.000 0.770 133 A CB -0.338 18.810 19.000 0.248 0.000 1.008 133 A HN 0.255 nan 8.150 nan 0.000 0.497 134 P HA 0.439 nan 4.420 nan 0.000 0.287 134 P C 0.105 177.485 177.300 0.132 0.000 1.270 134 P CA -0.165 62.994 63.100 0.098 0.000 0.844 134 P CB 1.113 32.864 31.700 0.085 0.000 1.068 135 G N 0.300 109.150 108.800 0.084 0.000 2.432 135 G HA2 0.143 4.108 3.960 0.009 0.000 0.257 135 G HA3 0.143 4.108 3.960 0.009 0.000 0.257 135 G C 0.854 175.795 174.900 0.068 0.000 1.238 135 G CA -0.351 44.792 45.100 0.071 0.000 0.838 135 G HN 0.411 nan 8.290 nan 0.000 0.547 136 S N 1.264 116.998 115.700 0.057 0.000 2.571 136 S HA -0.110 4.366 4.470 0.009 0.000 0.245 136 S C 2.525 177.144 174.600 0.032 0.000 0.976 136 S CA 0.830 59.055 58.200 0.042 0.000 0.954 136 S CB -0.158 63.058 63.200 0.026 0.000 0.756 136 S HN 0.812 nan 8.310 nan 0.000 0.535 137 A N 1.417 124.256 122.820 0.031 0.000 1.877 137 A HA 0.272 4.598 4.320 0.009 0.000 0.216 137 A C 1.318 178.916 177.584 0.023 0.000 1.186 137 A CA 1.290 53.341 52.037 0.023 0.000 0.620 137 A CB -0.661 18.351 19.000 0.020 0.000 0.822 137 A HN 0.564 nan 8.150 nan 0.000 0.443 138 A N -1.043 121.795 122.820 0.030 0.000 2.257 138 A HA 0.659 4.984 4.320 0.009 0.000 0.289 138 A C 0.564 178.169 177.584 0.035 0.000 1.095 138 A CA -0.008 52.047 52.037 0.029 0.000 0.836 138 A CB 0.018 19.035 19.000 0.029 0.000 1.111 138 A HN 1.383 nan 8.150 nan 0.000 0.497 139 A N 0.004 122.843 122.820 0.031 0.000 2.450 139 A HA 0.490 4.815 4.320 0.009 0.000 0.255 139 A C 1.413 179.026 177.584 0.047 0.000 1.096 139 A CA 0.301 52.357 52.037 0.032 0.000 0.778 139 A CB -0.308 18.705 19.000 0.023 0.000 1.031 139 A HN 1.968 nan 8.150 nan 0.000 0.494 140 A N 3.086 125.936 122.820 0.049 0.000 1.986 140 A HA 0.305 4.630 4.320 0.009 0.000 0.220 140 A C 1.641 179.264 177.584 0.064 0.000 1.171 140 A CA 2.190 54.267 52.037 0.067 0.000 0.640 140 A CB -1.187 17.837 19.000 0.041 0.000 0.811 140 A HN 2.945 nan 8.150 nan 0.000 0.451 141 A N -2.393 120.452 122.820 0.041 0.000 6.365 141 A HA -0.079 4.247 4.320 0.009 0.000 0.240 141 A C 1.557 179.159 177.584 0.031 0.000 2.238 141 A CA 1.611 53.667 52.037 0.032 0.000 0.699 141 A CB -1.816 17.203 19.000 0.031 0.000 0.959 141 A HN 1.825 nan 8.150 nan 0.000 0.362 142 S N -1.766 113.949 115.700 0.024 0.000 2.398 142 S HA 0.403 4.878 4.470 0.009 0.000 0.220 142 S C 0.841 175.455 174.600 0.024 0.000 1.046 142 S CA 1.136 59.349 58.200 0.021 0.000 0.953 142 S CB 0.056 63.264 63.200 0.013 0.000 0.856 142 S HN 0.884 nan 8.310 nan 0.000 0.506 143 M N 3.027 122.638 119.600 0.017 0.000 2.088 143 M HA 0.504 4.989 4.480 0.009 0.000 0.346 143 M C -0.881 175.427 176.300 0.012 0.000 1.111 143 M CA -0.918 54.388 55.300 0.009 0.000 1.017 143 M CB 1.072 33.668 32.600 -0.005 0.000 1.568 143 M HN 0.197 nan 8.290 nan 0.000 0.445 144 V N 4.856 124.785 119.914 0.024 0.000 2.407 144 V HA 0.404 4.530 4.120 0.009 0.000 0.278 144 V C -0.110 175.935 176.094 -0.080 0.000 1.037 144 V CA 0.035 62.348 62.300 0.023 0.000 0.900 144 V CB 1.573 33.487 31.823 0.153 0.000 0.983 144 V HN 0.888 nan 8.190 nan 0.000 0.459 145 T N 8.801 123.293 114.554 -0.102 0.000 2.744 145 T HA 0.535 4.891 4.350 0.009 0.000 0.291 145 T C -0.017 174.536 174.700 -0.245 0.000 0.957 145 T CA -0.058 61.942 62.100 -0.167 0.000 1.002 145 T CB 0.498 69.301 68.868 -0.109 0.000 0.919 145 T HN 0.533 nan 8.240 nan 0.000 0.468 146 L N 2.092 123.094 121.223 -0.369 0.000 2.491 146 L HA 0.988 5.334 4.340 0.009 0.000 0.264 146 L C 0.892 177.633 176.870 -0.215 0.000 1.053 146 L CA -1.033 53.565 54.840 -0.403 0.000 0.858 146 L CB 1.223 42.893 42.059 -0.649 0.000 1.519 146 L HN 0.765 nan 8.230 nan 0.000 0.508 147 G N -1.463 107.336 108.800 -0.003 0.000 2.430 147 G HA2 0.469 4.434 3.960 0.009 0.000 0.300 147 G HA3 0.469 4.434 3.960 0.009 0.000 0.300 147 G C -2.430 172.739 174.900 0.448 0.000 1.330 147 G CA -0.322 44.945 45.100 0.277 0.000 0.813 147 G HN 0.615 nan 8.290 nan 0.000 0.487 148 c N -0.427 118.374 118.600 0.335 0.000 2.931 148 c HA 0.649 5.224 4.570 0.009 0.000 0.370 148 c C -1.405 172.764 174.090 0.132 0.000 1.071 148 c CA -0.615 55.812 56.329 0.164 0.000 1.266 148 c CB 0.719 43.214 42.510 -0.025 0.000 1.691 148 c HN 0.890 nan 8.230 nan 0.000 0.511 149 L N 6.019 127.312 121.223 0.117 0.000 2.298 149 L HA 0.706 5.051 4.340 0.009 0.000 0.284 149 L C -0.583 176.305 176.870 0.030 0.000 1.013 149 L CA 0.018 54.935 54.840 0.127 0.000 0.824 149 L CB 1.537 43.729 42.059 0.222 0.000 1.221 149 L HN 0.487 nan 8.230 nan 0.000 0.418 150 V N 5.846 125.774 119.914 0.022 0.000 2.304 150 V HA 0.398 4.523 4.120 0.009 0.000 0.269 150 V C 0.185 176.340 176.094 0.102 0.000 1.036 150 V CA -0.610 61.660 62.300 -0.049 0.000 0.840 150 V CB 0.801 32.541 31.823 -0.139 0.000 1.036 150 V HN 0.671 nan 8.190 nan 0.000 0.466 151 K N 3.322 123.748 120.400 0.042 0.000 2.182 151 K HA 0.610 4.936 4.320 0.009 0.000 0.262 151 K C 0.642 177.338 176.600 0.159 0.000 0.957 151 K CA 0.012 56.386 56.287 0.144 0.000 0.842 151 K CB 1.557 34.178 32.500 0.201 0.000 1.099 151 K HN 0.912 nan 8.250 nan 0.000 0.438 152 G N 4.092 112.988 108.800 0.159 0.000 2.381 152 G HA2 -0.267 3.698 3.960 0.009 0.000 0.281 152 G HA3 -0.267 3.698 3.960 0.009 0.000 0.281 152 G C -0.852 174.119 174.900 0.118 0.000 0.984 152 G CA 0.940 46.089 45.100 0.082 0.000 1.339 152 G HN 0.652 nan 8.290 nan 0.000 0.485 153 Y N -1.042 119.269 120.300 0.018 0.000 2.605 153 Y HA 0.882 5.437 4.550 0.009 0.000 0.343 153 Y C -0.648 175.354 175.900 0.170 0.000 1.036 153 Y CA -2.883 55.176 58.100 -0.068 0.000 1.065 153 Y CB 1.624 39.853 38.460 -0.386 0.000 1.288 153 Y HN 0.481 nan 8.280 nan 0.000 0.481 154 F N 3.067 123.058 119.950 0.067 0.000 2.635 154 F HA 0.683 5.215 4.527 0.009 0.000 0.314 154 F C -2.982 173.052 175.800 0.390 0.000 1.119 154 F CA -1.975 56.140 58.000 0.191 0.000 1.000 154 F CB 2.497 41.530 39.000 0.055 0.000 1.278 154 F HN 0.432 nan 8.300 nan 0.000 0.446 155 P HA 0.298 nan 4.420 nan 0.000 0.346 155 P C -1.061 176.239 177.300 -0.000 0.000 1.263 155 P CA -0.262 62.434 63.100 -0.674 0.000 0.777 155 P CB 1.037 32.202 31.700 -0.891 0.000 1.541 156 E N 0.121 120.202 120.200 -0.198 0.000 2.390 156 E HA 0.267 4.622 4.350 0.009 0.000 0.261 156 E C -1.762 174.816 176.600 -0.038 0.000 1.076 156 E CA -0.892 55.438 56.400 -0.116 0.000 0.905 156 E CB -0.378 29.137 29.700 -0.308 0.000 0.984 156 E HN 0.405 nan 8.360 nan 0.000 0.427 157 P HA 0.328 nan 4.420 nan 0.000 0.288 157 P C -0.783 176.551 177.300 0.058 0.000 1.297 157 P CA -0.628 62.477 63.100 0.008 0.000 0.864 157 P CB 1.130 32.808 31.700 -0.037 0.000 1.237 158 V N -3.482 116.404 119.914 -0.046 0.000 3.019 158 V HA 0.916 5.042 4.120 0.009 0.000 0.317 158 V C -0.297 175.727 176.094 -0.117 0.000 1.094 158 V CA -0.757 61.453 62.300 -0.149 0.000 1.000 158 V CB 1.226 32.786 31.823 -0.438 0.000 1.060 158 V HN 0.808 nan 8.190 nan 0.000 0.443 159 T N -0.440 114.041 114.554 -0.122 0.000 2.840 159 T HA 0.740 5.095 4.350 0.009 0.000 0.287 159 T C -0.814 173.805 174.700 -0.136 0.000 0.991 159 T CA -0.558 61.481 62.100 -0.102 0.000 0.964 159 T CB 1.042 69.863 68.868 -0.079 0.000 0.954 159 T HN 0.917 nan 8.240 nan 0.000 0.438 160 V N 3.845 123.677 119.914 -0.136 0.000 2.417 160 V HA 0.820 4.946 4.120 0.009 0.000 0.291 160 V C 0.316 176.292 176.094 -0.197 0.000 1.024 160 V CA -0.697 61.472 62.300 -0.217 0.000 0.861 160 V CB 1.266 32.956 31.823 -0.222 0.000 0.985 160 V HN 1.193 nan 8.190 nan 0.000 0.436 161 T N 0.536 114.932 114.554 -0.263 0.000 3.170 161 T HA 0.451 4.806 4.350 0.009 0.000 0.315 161 T C -1.100 173.505 174.700 -0.158 0.000 0.967 161 T CA -0.579 61.442 62.100 -0.133 0.000 1.024 161 T CB 0.435 69.276 68.868 -0.044 0.000 1.018 161 T HN 0.442 nan 8.240 nan 0.000 0.449 162 W N 2.273 123.560 121.300 -0.021 0.000 2.253 162 W HA 0.413 5.078 4.660 0.009 0.000 0.322 162 W C 0.682 177.196 176.519 -0.009 0.000 1.342 162 W CA 0.030 57.365 57.345 -0.017 0.000 1.218 162 W CB 0.075 29.522 29.460 -0.022 0.000 1.205 162 W HN 0.712 nan 8.180 nan 0.000 0.551 163 N N 2.521 121.350 118.700 0.215 0.000 2.584 163 N HA -0.232 4.514 4.740 0.009 0.000 0.291 163 N C 0.163 175.722 175.510 0.081 0.000 1.203 163 N CA 1.289 54.416 53.050 0.129 0.000 0.735 163 N CB -1.105 37.463 38.487 0.135 0.000 0.936 163 N HN 0.634 nan 8.380 nan 0.000 0.549 164 S N -0.606 115.119 115.700 0.041 0.000 3.297 164 S HA -0.221 4.254 4.470 0.009 0.000 0.393 164 S C 1.554 176.171 174.600 0.028 0.000 0.972 164 S CA 1.942 60.153 58.200 0.019 0.000 1.182 164 S CB -1.414 61.796 63.200 0.016 0.000 0.888 164 S HN 1.316 nan 8.310 nan 0.000 0.465 165 G N -0.336 108.492 108.800 0.048 0.000 2.189 165 G HA2 -0.409 3.557 3.960 0.009 0.000 0.267 165 G HA3 -0.409 3.557 3.960 0.009 0.000 0.267 165 G C 1.134 176.069 174.900 0.058 0.000 0.975 165 G CA 1.232 46.365 45.100 0.055 0.000 0.644 165 G HN 1.443 nan 8.290 nan 0.000 0.537 166 S N -0.318 115.417 115.700 0.058 0.000 2.338 166 S HA 0.089 4.564 4.470 0.009 0.000 0.218 166 S C 1.638 176.271 174.600 0.054 0.000 1.032 166 S CA 1.394 59.622 58.200 0.047 0.000 0.999 166 S CB -0.199 63.026 63.200 0.043 0.000 0.905 166 S HN 1.364 nan 8.310 nan 0.000 0.439 167 L N 2.385 123.655 121.223 0.077 0.000 2.597 167 L HA 0.472 4.818 4.340 0.009 0.000 0.261 167 L C 1.108 178.017 176.870 0.065 0.000 1.389 167 L CA -0.043 54.835 54.840 0.065 0.000 1.203 167 L CB -0.922 41.182 42.059 0.075 0.000 1.401 167 L HN 0.400 nan 8.230 nan 0.000 0.443 168 A N 3.138 125.982 122.820 0.040 0.000 2.195 168 A HA 0.504 4.830 4.320 0.009 0.000 0.210 168 A C 1.336 178.914 177.584 -0.011 0.000 1.165 168 A CA 0.415 52.471 52.037 0.031 0.000 0.806 168 A CB -0.237 18.776 19.000 0.021 0.000 0.847 168 A HN 0.722 nan 8.150 nan 0.000 0.482 169 A N 0.312 123.119 122.820 -0.022 0.000 2.476 169 A HA 0.463 4.788 4.320 0.009 0.000 0.275 169 A C 1.278 178.825 177.584 -0.061 0.000 1.133 169 A CA 0.422 52.436 52.037 -0.038 0.000 0.797 169 A CB -1.269 17.715 19.000 -0.027 0.000 1.081 169 A HN 1.914 nan 8.150 nan 0.000 0.510 170 G N 1.894 110.654 108.800 -0.067 0.000 2.353 170 G HA2 -0.060 3.905 3.960 0.009 0.000 0.294 170 G HA3 -0.060 3.905 3.960 0.009 0.000 0.294 170 G C -0.104 174.755 174.900 -0.068 0.000 1.077 170 G CA 0.142 45.205 45.100 -0.062 0.000 1.098 170 G HN 1.217 nan 8.290 nan 0.000 0.511 171 V N 0.569 120.421 119.914 -0.103 0.000 2.713 171 V HA 0.767 4.893 4.120 0.009 0.000 0.307 171 V C 0.220 176.236 176.094 -0.129 0.000 1.052 171 V CA -0.758 61.500 62.300 -0.069 0.000 0.967 171 V CB 1.907 33.740 31.823 0.017 0.000 1.019 171 V HN 0.531 nan 8.190 nan 0.000 0.459 172 H N 0.399 119.412 119.070 -0.095 0.000 2.679 172 H HA 0.651 5.213 4.556 0.009 0.000 0.360 172 H C -0.521 174.700 175.328 -0.178 0.000 1.105 172 H CA -0.304 55.609 56.048 -0.225 0.000 1.196 172 H CB 2.018 31.539 29.762 -0.403 0.000 1.636 172 H HN 0.608 nan 8.280 nan 0.000 0.531 173 T N 3.540 118.002 114.554 -0.154 0.000 2.841 173 T HA 0.374 4.729 4.350 0.009 0.000 0.285 173 T C -0.792 173.818 174.700 -0.150 0.000 0.991 173 T CA -0.642 61.427 62.100 -0.051 0.000 0.966 173 T CB 0.303 69.186 68.868 0.024 0.000 0.962 173 T HN 0.232 nan 8.240 nan 0.000 0.438 174 F N 3.721 123.735 119.950 0.107 0.000 2.385 174 F HA 0.416 4.948 4.527 0.009 0.000 0.336 174 F C -1.789 174.054 175.800 0.071 0.000 1.100 174 F CA -2.498 55.555 58.000 0.089 0.000 1.116 174 F CB 0.408 39.461 39.000 0.088 0.000 1.166 174 F HN 0.304 nan 8.300 nan 0.000 0.511 175 P HA 0.041 nan 4.420 nan 0.000 0.261 175 P C -0.623 176.772 177.300 0.159 0.000 1.183 175 P CA -0.038 63.147 63.100 0.141 0.000 0.761 175 P CB 0.261 32.034 31.700 0.122 0.000 0.785 176 A N 3.682 126.574 122.820 0.120 0.000 2.483 176 A HA 0.294 4.620 4.320 0.009 0.000 0.238 176 A C -0.014 177.686 177.584 0.194 0.000 1.070 176 A CA 0.075 52.204 52.037 0.154 0.000 0.770 176 A CB 0.056 19.109 19.000 0.088 0.000 1.008 176 A HN 0.390 nan 8.150 nan 0.000 0.497 177 V N 2.712 122.772 119.914 0.244 0.000 2.495 177 V HA 0.403 4.528 4.120 0.009 0.000 0.298 177 V C -0.210 176.024 176.094 0.233 0.000 1.031 177 V CA -0.511 61.924 62.300 0.225 0.000 0.871 177 V CB 1.388 33.284 31.823 0.121 0.000 0.988 177 V HN 0.826 nan 8.190 nan 0.000 0.432 178 L N 4.334 125.638 121.223 0.135 0.000 2.265 178 L HA 0.579 4.924 4.340 0.009 0.000 0.288 178 L C -0.216 176.573 176.870 -0.134 0.000 1.058 178 L CA 0.578 55.273 54.840 -0.241 0.000 0.809 178 L CB 0.917 42.706 42.059 -0.450 0.000 1.179 178 L HN 0.835 nan 8.230 nan 0.000 0.429 179 Q N 4.737 124.448 119.800 -0.149 0.000 2.323 179 Q HA 0.576 4.921 4.340 0.009 0.000 0.271 179 Q C -0.034 175.891 176.000 -0.124 0.000 1.048 179 Q CA -0.225 55.519 55.803 -0.099 0.000 0.792 179 Q CB 2.002 30.710 28.738 -0.051 0.000 1.280 179 Q HN 1.003 nan 8.270 nan 0.000 0.441 180 A N 3.026 125.780 122.820 -0.110 0.000 2.415 180 A HA -0.096 4.230 4.320 0.009 0.000 0.292 180 A C 0.899 178.384 177.584 -0.166 0.000 1.452 180 A CA 1.289 53.257 52.037 -0.114 0.000 0.750 180 A CB -2.193 16.758 19.000 -0.081 0.000 1.099 180 A HN 2.136 nan 8.150 nan 0.000 0.391 181 A N -3.252 119.433 122.820 -0.226 0.000 2.816 181 A HA -0.042 4.284 4.320 0.009 0.000 0.270 181 A C 0.168 177.528 177.584 -0.373 0.000 1.413 181 A CA 1.863 53.688 52.037 -0.353 0.000 0.866 181 A CB -1.788 16.996 19.000 -0.360 0.000 1.032 181 A HN 1.932 nan 8.150 nan 0.000 0.642 182 L N -2.212 118.851 121.223 -0.267 0.000 2.371 182 L HA 0.743 5.089 4.340 0.009 0.000 0.262 182 L C -0.215 176.465 176.870 -0.318 0.000 1.006 182 L CA -0.908 53.816 54.840 -0.193 0.000 0.818 182 L CB 1.573 43.568 42.059 -0.106 0.000 1.354 182 L HN 0.263 nan 8.230 nan 0.000 0.415 183 Y N -0.038 120.075 120.300 -0.312 0.000 2.387 183 Y HA 0.663 5.218 4.550 0.009 0.000 0.336 183 Y C 0.094 175.764 175.900 -0.383 0.000 1.067 183 Y CA -0.371 57.424 58.100 -0.508 0.000 1.114 183 Y CB 2.171 39.990 38.460 -1.068 0.000 1.208 183 Y HN 0.432 nan 8.280 nan 0.000 0.458 184 T N 5.126 119.747 114.554 0.111 0.000 2.881 184 T HA 0.622 4.977 4.350 0.009 0.000 0.290 184 T C -1.431 173.421 174.700 0.254 0.000 1.000 184 T CA -0.665 61.560 62.100 0.209 0.000 0.978 184 T CB 1.115 70.061 68.868 0.130 0.000 0.997 184 T HN 0.454 nan 8.240 nan 0.000 0.443 185 L N 0.218 121.614 121.223 0.288 0.000 2.479 185 L HA 1.020 5.366 4.340 0.009 0.000 0.255 185 L C -0.749 176.232 176.870 0.185 0.000 1.026 185 L CA -1.048 53.927 54.840 0.226 0.000 0.842 185 L CB 1.631 43.831 42.059 0.235 0.000 1.444 185 L HN 0.615 nan 8.230 nan 0.000 0.409 186 S N -0.421 115.412 115.700 0.222 0.000 2.536 186 S HA 0.812 5.288 4.470 0.009 0.000 0.287 186 S C -0.658 174.187 174.600 0.408 0.000 1.101 186 S CA -0.505 57.840 58.200 0.242 0.000 0.950 186 S CB 1.422 64.710 63.200 0.146 0.000 1.056 186 S HN 1.003 nan 8.310 nan 0.000 0.481 187 S N 1.522 117.435 115.700 0.354 0.000 2.454 187 S HA 0.685 5.160 4.470 0.009 0.000 0.306 187 S C -0.023 174.903 174.600 0.544 0.000 1.100 187 S CA -0.469 57.997 58.200 0.444 0.000 1.087 187 S CB 1.098 64.526 63.200 0.380 0.000 1.019 187 S HN 0.973 nan 8.310 nan 0.000 0.480 188 S N 3.374 119.324 115.700 0.416 0.000 2.693 188 S HA 0.816 5.292 4.470 0.009 0.000 0.276 188 S C -0.778 173.755 174.600 -0.112 0.000 1.192 188 S CA -0.499 57.815 58.200 0.189 0.000 0.994 188 S CB 1.350 64.641 63.200 0.152 0.000 1.012 188 S HN 1.071 nan 8.310 nan 0.000 0.550 189 V N 1.932 121.623 119.914 -0.371 0.000 2.781 189 V HA 0.393 4.518 4.120 0.009 0.000 0.289 189 V C -1.159 174.697 176.094 -0.397 0.000 1.275 189 V CA -0.337 61.604 62.300 -0.598 0.000 0.936 189 V CB 1.866 32.824 31.823 -1.441 0.000 1.074 189 V HN 1.069 nan 8.190 nan 0.000 0.444 190 T N 6.303 120.717 114.554 -0.233 0.000 2.756 190 T HA 0.648 5.004 4.350 0.009 0.000 0.290 190 T C -0.340 174.277 174.700 -0.139 0.000 0.985 190 T CA -0.216 61.788 62.100 -0.160 0.000 0.955 190 T CB 1.157 69.974 68.868 -0.085 0.000 0.930 190 T HN 1.076 nan 8.240 nan 0.000 0.451 191 V N 2.023 121.859 119.914 -0.129 0.000 2.914 191 V HA 0.781 4.907 4.120 0.009 0.000 0.314 191 V C -3.062 173.026 176.094 -0.010 0.000 1.084 191 V CA -3.503 58.754 62.300 -0.073 0.000 0.963 191 V CB 1.742 33.514 31.823 -0.085 0.000 1.025 191 V HN 0.406 nan 8.190 nan 0.000 0.432 192 P HA 0.130 nan 4.420 nan 0.000 0.265 192 P C 1.072 178.411 177.300 0.066 0.000 1.193 192 P CA 0.472 63.590 63.100 0.030 0.000 0.765 192 P CB 0.933 32.648 31.700 0.025 0.000 0.823 193 S N 2.626 118.366 115.700 0.065 0.000 2.400 193 S HA -0.213 4.263 4.470 0.009 0.000 0.234 193 S C 1.829 176.472 174.600 0.073 0.000 1.049 193 S CA 2.251 60.501 58.200 0.084 0.000 1.039 193 S CB -0.769 62.464 63.200 0.055 0.000 0.856 193 S HN 0.653 nan 8.310 nan 0.000 0.465 194 S N 0.555 116.285 115.700 0.051 0.000 2.453 194 S HA -0.045 4.430 4.470 0.009 0.000 0.231 194 S C 1.873 176.503 174.600 0.050 0.000 1.005 194 S CA 1.166 59.388 58.200 0.036 0.000 0.949 194 S CB -0.512 62.702 63.200 0.025 0.000 0.774 194 S HN 0.676 nan 8.310 nan 0.000 0.510 195 S N -1.110 114.640 115.700 0.083 0.000 2.458 195 S HA 0.179 4.654 4.470 0.009 0.000 0.223 195 S C 0.001 174.713 174.600 0.186 0.000 1.019 195 S CA -0.384 57.879 58.200 0.106 0.000 0.937 195 S CB -0.458 62.797 63.200 0.091 0.000 0.788 195 S HN 0.775 nan 8.310 nan 0.000 0.511 196 W N 2.020 123.317 121.300 -0.004 0.000 2.998 196 W HA 0.559 5.225 4.660 0.009 0.000 0.335 196 W C -2.960 173.561 176.519 0.003 0.000 1.110 196 W CA -1.904 55.443 57.345 0.003 0.000 1.230 196 W CB 1.677 31.136 29.460 -0.002 0.000 1.405 196 W HN -0.156 nan 8.180 nan 0.000 0.493 197 P HA -0.036 nan 4.420 nan 0.000 0.249 197 P C 1.340 178.393 177.300 -0.411 0.000 1.229 197 P CA 1.112 63.502 63.100 -1.182 0.000 0.788 197 P CB 0.294 31.291 31.700 -1.171 0.000 1.072 198 S N -1.151 114.422 115.700 -0.211 0.000 2.383 198 S HA -0.167 4.309 4.470 0.009 0.000 0.229 198 S C 0.908 175.487 174.600 -0.034 0.000 1.030 198 S CA 0.857 58.998 58.200 -0.097 0.000 1.002 198 S CB -0.586 62.584 63.200 -0.051 0.000 0.829 198 S HN 0.282 nan 8.310 nan 0.000 0.467 199 E N 0.298 120.511 120.200 0.022 0.000 2.227 199 E HA 0.349 4.704 4.350 0.009 0.000 0.268 199 E C -1.347 175.348 176.600 0.159 0.000 0.907 199 E CA -0.498 55.948 56.400 0.076 0.000 0.786 199 E CB 1.747 31.498 29.700 0.084 0.000 1.191 199 E HN 0.004 nan 8.360 nan 0.000 0.411 200 T N 2.493 117.139 114.554 0.153 0.000 2.738 200 T HA 0.180 4.535 4.350 0.009 0.000 0.293 200 T C -0.483 174.364 174.700 0.245 0.000 0.913 200 T CA -0.284 61.945 62.100 0.214 0.000 1.103 200 T CB 0.126 69.081 68.868 0.145 0.000 0.880 200 T HN 0.169 nan 8.240 nan 0.000 0.526 201 V N 5.719 125.838 119.914 0.341 0.000 2.432 201 V HA 0.360 4.486 4.120 0.009 0.000 0.275 201 V C 0.732 176.982 176.094 0.260 0.000 1.043 201 V CA -0.468 61.973 62.300 0.236 0.000 0.925 201 V CB 1.333 33.186 31.823 0.050 0.000 0.985 201 V HN 0.864 nan 8.190 nan 0.000 0.466 202 T N 3.404 118.117 114.554 0.265 0.000 2.932 202 T HA 0.388 4.744 4.350 0.009 0.000 0.289 202 T C -0.626 174.158 174.700 0.140 0.000 1.039 202 T CA -0.388 61.821 62.100 0.182 0.000 1.024 202 T CB 1.704 70.629 68.868 0.096 0.000 1.090 202 T HN 0.768 nan 8.240 nan 0.000 0.496 203 c N 3.297 121.810 118.600 -0.144 0.000 2.335 203 c HA 0.509 5.084 4.570 0.009 0.000 0.318 203 c C -0.441 173.391 174.090 -0.431 0.000 1.150 203 c CA -0.940 55.002 56.329 -0.645 0.000 1.466 203 c CB -1.765 40.317 42.510 -0.713 0.000 2.024 203 c HN 0.907 nan 8.230 nan 0.000 0.429 204 N N 3.843 122.295 118.700 -0.413 0.000 2.437 204 N HA 0.467 5.212 4.740 0.009 0.000 0.243 204 N C -0.816 174.536 175.510 -0.264 0.000 1.041 204 N CA -0.270 52.627 53.050 -0.255 0.000 0.940 204 N CB 1.328 39.714 38.487 -0.167 0.000 1.133 204 N HN 0.477 nan 8.380 nan 0.000 0.506 205 V N 1.378 121.161 119.914 -0.219 0.000 2.459 205 V HA 0.778 4.904 4.120 0.009 0.000 0.295 205 V C -0.160 175.846 176.094 -0.146 0.000 1.029 205 V CA -0.849 61.327 62.300 -0.206 0.000 0.874 205 V CB 1.351 33.037 31.823 -0.228 0.000 0.985 205 V HN 0.690 nan 8.190 nan 0.000 0.438 206 A N 3.310 126.052 122.820 -0.131 0.000 2.343 206 A HA 0.679 5.004 4.320 0.009 0.000 0.308 206 A C -0.757 176.792 177.584 -0.059 0.000 1.092 206 A CA -0.471 51.515 52.037 -0.086 0.000 0.751 206 A CB 0.813 19.765 19.000 -0.079 0.000 1.203 206 A HN 0.975 nan 8.150 nan 0.000 0.452 207 H N 5.673 124.655 119.070 -0.147 0.000 2.866 207 H HA 0.333 4.894 4.556 0.009 0.000 0.287 207 H C -2.455 172.832 175.328 -0.068 0.000 1.106 207 H CA -1.814 54.153 56.048 -0.135 0.000 1.396 207 H CB 2.059 31.720 29.762 -0.168 0.000 1.469 207 H HN 0.439 nan 8.280 nan 0.000 0.500 208 P HA 0.047 nan 4.420 nan 0.000 0.235 208 P C 1.335 178.473 177.300 -0.270 0.000 1.177 208 P CA 0.610 63.587 63.100 -0.203 0.000 0.785 208 P CB 0.238 31.859 31.700 -0.133 0.000 0.885 209 A N 1.117 123.634 122.820 -0.506 0.000 2.032 209 A HA -0.144 4.182 4.320 0.009 0.000 0.221 209 A C 1.933 179.394 177.584 -0.205 0.000 1.165 209 A CA 2.212 54.019 52.037 -0.382 0.000 0.645 209 A CB -1.232 17.481 19.000 -0.478 0.000 0.807 209 A HN 0.392 nan 8.150 nan 0.000 0.453 210 S N -2.231 113.351 115.700 -0.197 0.000 2.741 210 S HA 0.345 4.820 4.470 0.009 0.000 0.247 210 S C 0.349 174.969 174.600 0.032 0.000 1.050 210 S CA 0.581 58.812 58.200 0.052 0.000 1.025 210 S CB -0.425 62.944 63.200 0.282 0.000 0.897 210 S HN 0.833 nan 8.310 nan 0.000 0.508 211 S N 0.967 116.647 115.700 -0.033 0.000 3.486 211 S HA -0.151 4.325 4.470 0.009 0.000 0.371 211 S C 0.168 174.766 174.600 -0.002 0.000 1.001 211 S CA 1.121 59.307 58.200 -0.023 0.000 1.164 211 S CB -2.476 60.717 63.200 -0.011 0.000 0.911 211 S HN 0.796 nan 8.310 nan 0.000 0.472 212 T N 2.108 116.670 114.554 0.013 0.000 2.767 212 T HA 0.479 4.835 4.350 0.009 0.000 0.284 212 T C 0.041 174.734 174.700 -0.011 0.000 0.973 212 T CA -0.542 61.571 62.100 0.021 0.000 0.996 212 T CB 1.251 70.159 68.868 0.068 0.000 0.927 212 T HN 0.224 nan 8.240 nan 0.000 0.456 213 K N 2.414 122.800 120.400 -0.024 0.000 2.502 213 K HA 0.677 5.002 4.320 0.009 0.000 0.254 213 K C -1.416 175.155 176.600 -0.047 0.000 0.947 213 K CA -0.674 55.587 56.287 -0.042 0.000 0.834 213 K CB 2.401 34.878 32.500 -0.038 0.000 1.112 213 K HN 0.328 nan 8.250 nan 0.000 0.427 214 V N 2.579 122.452 119.914 -0.069 0.000 2.925 214 V HA 0.414 4.539 4.120 0.009 0.000 0.311 214 V C -1.949 174.088 176.094 -0.094 0.000 1.104 214 V CA -0.709 61.547 62.300 -0.073 0.000 0.954 214 V CB 2.379 34.155 31.823 -0.080 0.000 1.022 214 V HN 0.815 nan 8.190 nan 0.000 0.427 215 D N 3.728 124.083 120.400 -0.075 0.000 2.542 215 D HA 0.462 5.108 4.640 0.009 0.000 0.252 215 D C -0.913 175.354 176.300 -0.055 0.000 1.222 215 D CA -0.526 53.425 54.000 -0.081 0.000 0.895 215 D CB 1.618 42.385 40.800 -0.055 0.000 1.207 215 D HN 0.323 nan 8.370 nan 0.000 0.558 216 K N 1.689 122.045 120.400 -0.073 0.000 2.316 216 K HA 0.258 4.583 4.320 0.009 0.000 0.267 216 K C -0.425 176.189 176.600 0.023 0.000 1.025 216 K CA -0.763 55.512 56.287 -0.020 0.000 0.896 216 K CB 0.895 33.381 32.500 -0.023 0.000 1.124 216 K HN 0.319 nan 8.250 nan 0.000 0.451 217 K N 5.695 126.134 120.400 0.064 0.000 2.416 217 K HA 0.084 4.409 4.320 0.009 0.000 0.283 217 K C -0.238 176.459 176.600 0.161 0.000 1.037 217 K CA -0.306 56.052 56.287 0.119 0.000 0.995 217 K CB 0.354 32.923 32.500 0.115 0.000 0.938 217 K HN 0.547 nan 8.250 nan 0.000 0.475 218 I N 6.932 127.630 120.570 0.214 0.000 2.347 218 I HA 0.064 4.239 4.170 0.009 0.000 0.294 218 I C 0.217 176.601 176.117 0.445 0.000 1.090 218 I CA -0.544 60.902 61.300 0.244 0.000 1.314 218 I CB -0.128 37.932 38.000 0.100 0.000 1.423 218 I HN 0.350 nan 8.210 nan 0.000 0.503 219 V N 5.923 126.057 119.914 0.366 0.000 2.630 219 V HA 0.661 4.786 4.120 0.009 0.000 0.305 219 V C -2.251 174.081 176.094 0.396 0.000 1.046 219 V CA -1.976 60.532 62.300 0.347 0.000 0.934 219 V CB 1.310 33.238 31.823 0.174 0.000 1.003 219 V HN 0.512 nan 8.190 nan 0.000 0.451 220 P HA 0.263 nan 4.420 nan 0.000 0.272 220 P C -0.741 176.639 177.300 0.134 0.000 1.230 220 P CA -0.417 62.801 63.100 0.197 0.000 0.788 220 P CB 0.529 32.121 31.700 -0.180 0.000 0.949 221 R N 1.285 121.867 120.500 0.137 0.000 2.291 221 R HA 0.421 4.766 4.340 0.009 0.000 0.333 221 R C 0.769 177.095 176.300 0.043 0.000 1.082 221 R CA -0.346 55.804 56.100 0.085 0.000 0.948 221 R CB 0.017 30.367 30.300 0.083 0.000 1.009 221 R HN 0.537 nan 8.270 nan 0.000 0.460 222 A N 0.000 122.838 122.820 0.029 0.000 2.254 222 A HA 0.000 4.325 4.320 0.009 0.000 0.244 222 A CA 0.000 52.043 52.037 0.010 0.000 0.836 222 A CB 0.000 19.005 19.000 0.008 0.000 0.831 222 A HN 0.000 nan 8.150 nan 0.000 0.486