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 2q9x_1_A DATA FIRST_RESID 11 DATA SEQUENCE PKLLYCSNGG HFLRILPDGT VDGTRDRSDP HIQLQLIAES VGEVYIKSTE DATA SEQUENCE TGQYLAMDTD GLLYGSQTPN EECLFLERLE ENGYNTYISK KHAEKNWFVG DATA SEQUENCE LKKNGSCKRG PRTHYGQKAI LFLPLPV 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 11 P HA 0.000 nan 4.420 nan 0.000 0.216 11 P C 0.000 177.288 177.300 -0.020 0.000 1.155 11 P CA 0.000 63.083 63.100 -0.028 0.000 0.800 11 P CB 0.000 31.675 31.700 -0.042 0.000 0.726 12 K N 0.465 120.856 120.400 -0.014 0.000 2.350 12 K HA 0.683 5.004 4.320 0.002 0.000 0.241 12 K C -0.641 175.963 176.600 0.008 0.000 0.994 12 K CA -0.656 55.633 56.287 0.004 0.000 0.839 12 K CB 1.900 34.416 32.500 0.026 0.000 1.244 12 K HN 0.435 nan 8.250 nan 0.000 0.443 13 L N 1.885 123.133 121.223 0.042 0.000 2.322 13 L HA 0.512 4.853 4.340 0.002 0.000 0.279 13 L C -0.121 176.886 176.870 0.229 0.000 1.036 13 L CA -0.934 53.974 54.840 0.114 0.000 0.807 13 L CB 0.736 42.834 42.059 0.065 0.000 1.226 13 L HN 0.252 nan 8.230 nan 0.000 0.433 14 L N 3.233 124.627 121.223 0.285 0.000 2.277 14 L HA 0.339 4.680 4.340 0.002 0.000 0.284 14 L C -1.003 176.187 176.870 0.534 0.000 1.028 14 L CA -0.495 54.547 54.840 0.336 0.000 0.835 14 L CB 0.903 43.023 42.059 0.102 0.000 1.215 14 L HN 0.458 nan 8.230 nan 0.000 0.425 15 Y N 4.004 124.491 120.300 0.312 0.000 2.335 15 Y HA 0.308 4.858 4.550 0.001 0.000 0.339 15 Y C -0.188 175.709 175.900 -0.005 0.000 0.987 15 Y CA -0.698 57.425 58.100 0.038 0.000 1.140 15 Y CB 1.224 39.614 38.460 -0.117 0.000 1.173 15 Y HN 0.578 nan 8.280 nan 0.000 0.486 16 C N 6.430 125.250 119.300 -0.801 0.000 2.325 16 C HA 0.322 4.783 4.460 0.002 0.000 0.347 16 C C 1.416 175.771 174.990 -1.059 0.000 1.263 16 C CA 0.308 58.759 59.018 -0.946 0.000 1.806 16 C CB -1.011 26.211 27.740 -0.862 0.000 2.405 16 C HN 1.018 nan 8.230 nan 0.000 0.537 17 S N 3.933 119.234 115.700 -0.665 0.000 2.603 17 S HA -0.093 4.378 4.470 0.002 0.000 0.220 17 S C 1.476 175.883 174.600 -0.321 0.000 0.967 17 S CA 0.905 58.848 58.200 -0.429 0.000 0.920 17 S CB -0.438 62.652 63.200 -0.184 0.000 0.773 17 S HN 0.874 nan 8.310 nan 0.000 0.529 18 N N 2.667 121.160 118.700 -0.344 0.000 2.058 18 N HA -0.012 4.729 4.740 0.002 0.000 0.191 18 N C 1.547 176.967 175.510 -0.150 0.000 1.037 18 N CA 2.047 54.959 53.050 -0.230 0.000 0.848 18 N CB -0.841 37.510 38.487 -0.227 0.000 1.021 18 N HN 0.509 nan 8.380 nan 0.000 0.422 19 G N -2.861 105.869 108.800 -0.117 0.000 3.228 19 G HA2 0.354 4.315 3.960 0.002 0.000 0.245 19 G HA3 0.354 4.315 3.960 0.002 0.000 0.245 19 G C 0.393 175.098 174.900 -0.325 0.000 1.051 19 G CA 0.195 45.277 45.100 -0.029 0.000 0.809 19 G HN 0.630 nan 8.290 nan 0.000 0.531 20 G N 0.343 108.904 108.800 -0.398 0.000 2.341 20 G HA2 -0.182 3.779 3.960 0.002 0.000 0.278 20 G HA3 -0.182 3.779 3.960 0.002 0.000 0.278 20 G C -0.429 174.122 174.900 -0.582 0.000 1.111 20 G CA -0.004 44.843 45.100 -0.420 0.000 0.982 20 G HN 0.756 nan 8.290 nan 0.000 0.502 21 H N -1.466 117.341 119.070 -0.438 0.000 2.637 21 H HA 0.623 5.179 4.556 0.001 0.000 0.363 21 H C -0.216 174.930 175.328 -0.303 0.000 1.131 21 H CA -0.849 55.047 56.048 -0.254 0.000 1.183 21 H CB 1.036 30.733 29.762 -0.109 0.000 1.637 21 H HN 0.158 nan 8.280 nan 0.000 0.531 22 F N 1.986 122.098 119.950 0.270 0.000 2.427 22 F HA 0.122 4.650 4.527 0.001 0.000 0.352 22 F C 0.313 176.226 175.800 0.188 0.000 1.100 22 F CA -0.760 57.384 58.000 0.239 0.000 1.191 22 F CB 0.404 39.523 39.000 0.199 0.000 1.128 22 F HN 0.300 nan 8.300 nan 0.000 0.533 23 L N 4.698 126.132 121.223 0.351 0.000 2.499 23 L HA 0.187 4.528 4.340 0.002 0.000 0.273 23 L C -0.012 176.940 176.870 0.137 0.000 1.195 23 L CA 0.482 55.437 54.840 0.191 0.000 0.882 23 L CB 0.049 42.132 42.059 0.040 0.000 1.133 23 L HN 0.707 nan 8.230 nan 0.000 0.483 24 R N 5.184 125.737 120.500 0.088 0.000 2.575 24 R HA 0.634 4.975 4.340 0.002 0.000 0.293 24 R C -1.558 174.758 176.300 0.026 0.000 0.983 24 R CA -0.613 55.535 56.100 0.080 0.000 0.887 24 R CB 1.107 31.472 30.300 0.108 0.000 1.184 24 R HN 0.722 nan 8.270 nan 0.000 0.445 25 I N 6.173 126.754 120.570 0.019 0.000 2.411 25 I HA 0.284 4.455 4.170 0.002 0.000 0.284 25 I C -0.332 175.747 176.117 -0.063 0.000 1.012 25 I CA -0.716 60.572 61.300 -0.020 0.000 1.119 25 I CB 1.623 39.603 38.000 -0.033 0.000 1.261 25 I HN 0.432 nan 8.210 nan 0.000 0.448 26 L N 7.432 128.580 121.223 -0.125 0.000 2.399 26 L HA 0.351 4.692 4.340 0.002 0.000 0.265 26 L C -1.386 175.343 176.870 -0.234 0.000 1.089 26 L CA -1.473 53.184 54.840 -0.304 0.000 0.802 26 L CB 0.918 42.846 42.059 -0.218 0.000 1.180 26 L HN 0.298 nan 8.230 nan 0.000 0.454 27 P HA -0.183 nan 4.420 nan 0.000 0.217 27 P C 0.477 177.742 177.300 -0.059 0.000 1.148 27 P CA 1.129 64.152 63.100 -0.129 0.000 0.828 27 P CB 0.010 31.647 31.700 -0.104 0.000 0.783 28 D N -2.170 118.193 120.400 -0.062 0.000 2.349 28 D HA 0.089 4.730 4.640 0.002 0.000 0.224 28 D C 1.381 177.684 176.300 0.005 0.000 1.029 28 D CA 0.613 54.600 54.000 -0.021 0.000 0.879 28 D CB -0.965 39.822 40.800 -0.022 0.000 0.906 28 D HN 0.219 nan 8.370 nan 0.000 0.528 29 G N -0.742 108.061 108.800 0.005 0.000 2.175 29 G HA2 -0.266 3.695 3.960 0.002 0.000 0.244 29 G HA3 -0.266 3.695 3.960 0.002 0.000 0.244 29 G C 0.419 175.353 174.900 0.056 0.000 0.982 29 G CA 0.216 45.348 45.100 0.053 0.000 0.641 29 G HN 0.453 nan 8.290 nan 0.000 0.527 30 T N 0.916 115.479 114.554 0.015 0.000 2.916 30 T HA 0.443 4.794 4.350 0.002 0.000 0.303 30 T C 0.438 175.140 174.700 0.003 0.000 1.025 30 T CA 0.356 62.464 62.100 0.013 0.000 1.142 30 T CB 2.106 70.968 68.868 -0.009 0.000 0.947 30 T HN 0.532 nan 8.240 nan 0.000 0.544 31 V N 4.934 124.856 119.914 0.014 0.000 2.459 31 V HA 0.604 4.725 4.120 0.002 0.000 0.295 31 V C -0.212 175.879 176.094 -0.005 0.000 1.029 31 V CA -0.705 61.594 62.300 -0.002 0.000 0.874 31 V CB 1.687 33.506 31.823 -0.007 0.000 0.985 31 V HN 1.107 nan 8.190 nan 0.000 0.438 32 D N 3.029 123.427 120.400 -0.003 0.000 3.309 32 D HA 0.588 5.229 4.640 0.002 0.000 0.335 32 D C -0.271 176.032 176.300 0.006 0.000 1.393 32 D CA -0.206 53.785 54.000 -0.016 0.000 0.963 32 D CB 1.434 42.218 40.800 -0.027 0.000 1.431 32 D HN 0.730 nan 8.370 nan 0.000 0.583 33 G N -1.572 107.208 108.800 -0.032 0.000 2.571 33 G HA2 0.548 4.509 3.960 0.002 0.000 0.304 33 G HA3 0.548 4.509 3.960 0.002 0.000 0.304 33 G C -1.348 173.611 174.900 0.099 0.000 1.314 33 G CA -0.494 44.624 45.100 0.030 0.000 0.975 33 G HN 0.505 nan 8.290 nan 0.000 0.485 34 T N -0.330 114.385 114.554 0.269 0.000 2.900 34 T HA 0.413 4.764 4.350 0.002 0.000 0.295 34 T C 0.902 175.859 174.700 0.428 0.000 1.044 34 T CA -0.718 61.581 62.100 0.332 0.000 0.995 34 T CB 1.484 70.493 68.868 0.235 0.000 1.072 34 T HN 0.396 nan 8.240 nan 0.000 0.473 35 R N 1.259 121.958 120.500 0.332 0.000 2.275 35 R HA 0.088 4.429 4.340 0.002 0.000 0.199 35 R C -0.021 176.512 176.300 0.387 0.000 0.989 35 R CA -0.022 56.229 56.100 0.253 0.000 1.016 35 R CB 0.086 30.423 30.300 0.062 0.000 0.918 35 R HN 0.522 nan 8.270 nan 0.000 0.473 36 D N 1.659 122.237 120.400 0.297 0.000 2.344 36 D HA 0.030 4.671 4.640 0.002 0.000 0.253 36 D C 0.880 177.239 176.300 0.098 0.000 1.255 36 D CA 0.066 54.175 54.000 0.182 0.000 0.894 36 D CB 0.586 41.451 40.800 0.108 0.000 1.067 36 D HN -0.066 nan 8.370 nan 0.000 0.492 37 R N 1.677 122.187 120.500 0.016 0.000 2.211 37 R HA -0.106 4.235 4.340 0.002 0.000 0.240 37 R C 1.308 177.462 176.300 -0.244 0.000 1.144 37 R CA 1.000 56.915 56.100 -0.308 0.000 0.992 37 R CB 0.140 30.327 30.300 -0.189 0.000 0.869 37 R HN 0.294 nan 8.270 nan 0.000 0.462 38 S N 0.155 115.787 115.700 -0.112 0.000 2.575 38 S HA -0.016 4.455 4.470 0.002 0.000 0.215 38 S C 0.251 174.800 174.600 -0.085 0.000 0.966 38 S CA -0.267 57.877 58.200 -0.093 0.000 0.911 38 S CB 0.096 63.264 63.200 -0.053 0.000 0.780 38 S HN 0.243 nan 8.310 nan 0.000 0.514 39 D N 2.780 123.138 120.400 -0.070 0.000 2.458 39 D HA 0.040 4.681 4.640 0.002 0.000 0.243 39 D C -1.714 174.523 176.300 -0.104 0.000 1.146 39 D CA -1.353 52.622 54.000 -0.040 0.000 0.877 39 D CB 1.372 42.195 40.800 0.038 0.000 1.176 39 D HN 0.053 nan 8.370 nan 0.000 0.461 40 P HA -0.074 nan 4.420 nan 0.000 0.225 40 P C 0.632 177.748 177.300 -0.306 0.000 1.156 40 P CA 0.923 63.843 63.100 -0.299 0.000 0.787 40 P CB 0.187 31.616 31.700 -0.451 0.000 0.802 41 H N -0.550 118.506 119.070 -0.022 0.000 2.526 41 H HA 0.216 4.773 4.556 0.001 0.000 0.274 41 H C 1.608 176.927 175.328 -0.015 0.000 0.999 41 H CA 0.348 56.385 56.048 -0.018 0.000 1.157 41 H CB -0.015 29.744 29.762 -0.006 0.000 1.407 41 H HN 0.311 nan 8.280 nan 0.000 0.568 42 I N -2.124 118.473 120.570 0.046 0.000 3.956 42 I HA 0.167 4.338 4.170 0.002 0.000 0.333 42 I C 0.128 176.237 176.117 -0.013 0.000 1.302 42 I CA -0.134 61.190 61.300 0.040 0.000 1.122 42 I CB 0.193 38.219 38.000 0.042 0.000 1.013 42 I HN -0.161 nan 8.210 nan 0.000 0.405 43 Q N 2.919 122.693 119.800 -0.043 0.000 2.307 43 Q HA 0.555 4.896 4.340 0.002 0.000 0.259 43 Q C -0.982 174.988 176.000 -0.049 0.000 0.998 43 Q CA 0.019 55.788 55.803 -0.057 0.000 0.923 43 Q CB 1.867 30.560 28.738 -0.074 0.000 1.196 43 Q HN 0.468 nan 8.270 nan 0.000 0.416 44 L N 1.989 123.183 121.223 -0.049 0.000 2.354 44 L HA 0.465 4.806 4.340 0.002 0.000 0.269 44 L C -0.423 176.413 176.870 -0.058 0.000 1.005 44 L CA -0.820 53.980 54.840 -0.066 0.000 0.819 44 L CB 2.128 44.139 42.059 -0.081 0.000 1.311 44 L HN 0.511 nan 8.230 nan 0.000 0.423 45 Q N 2.022 121.781 119.800 -0.068 0.000 2.322 45 Q HA 0.484 4.825 4.340 0.002 0.000 0.265 45 Q C -1.630 174.362 176.000 -0.014 0.000 0.985 45 Q CA -0.849 54.932 55.803 -0.037 0.000 0.849 45 Q CB 1.710 30.423 28.738 -0.041 0.000 1.274 45 Q HN 0.434 nan 8.270 nan 0.000 0.449 46 L N 5.703 126.935 121.223 0.015 0.000 2.255 46 L HA 0.434 4.775 4.340 0.002 0.000 0.289 46 L C -0.686 176.245 176.870 0.102 0.000 1.046 46 L CA 0.221 55.092 54.840 0.051 0.000 0.816 46 L CB 1.093 43.185 42.059 0.055 0.000 1.197 46 L HN 0.618 nan 8.230 nan 0.000 0.427 47 I N 3.210 123.882 120.570 0.169 0.000 2.362 47 I HA 0.508 4.679 4.170 0.002 0.000 0.289 47 I C 0.446 176.712 176.117 0.249 0.000 0.994 47 I CA -0.747 60.676 61.300 0.205 0.000 1.158 47 I CB 1.725 39.869 38.000 0.240 0.000 1.315 47 I HN 0.638 nan 8.210 nan 0.000 0.451 48 A N 4.803 127.728 122.820 0.175 0.000 2.488 48 A HA 0.177 4.498 4.320 0.002 0.000 0.249 48 A C 0.578 178.268 177.584 0.175 0.000 1.083 48 A CA 0.087 52.211 52.037 0.144 0.000 0.768 48 A CB 0.627 19.687 19.000 0.100 0.000 1.017 48 A HN 0.819 nan 8.150 nan 0.000 0.496 49 E N 1.746 122.017 120.200 0.119 0.000 2.275 49 E HA 0.194 4.545 4.350 0.002 0.000 0.239 49 E C 0.583 177.221 176.600 0.063 0.000 0.897 49 E CA 1.014 57.483 56.400 0.115 0.000 1.044 49 E CB 0.087 29.811 29.700 0.042 0.000 1.416 49 E HN 0.621 nan 8.360 nan 0.000 0.513 50 S N 0.002 115.717 115.700 0.026 0.000 2.693 50 S HA 0.373 4.844 4.470 0.002 0.000 0.276 50 S C -0.512 174.104 174.600 0.027 0.000 1.192 50 S CA -0.724 57.489 58.200 0.022 0.000 0.994 50 S CB 1.490 64.694 63.200 0.007 0.000 1.012 50 S HN 0.234 nan 8.310 nan 0.000 0.550 51 V N 1.909 121.839 119.914 0.027 0.000 2.625 51 V HA 0.264 4.385 4.120 0.002 0.000 0.305 51 V C 1.551 177.663 176.094 0.030 0.000 1.055 51 V CA 1.459 63.778 62.300 0.032 0.000 1.209 51 V CB -0.675 31.165 31.823 0.027 0.000 0.877 51 V HN 1.296 nan 8.190 nan 0.000 0.489 52 G N 3.641 112.467 108.800 0.042 0.000 2.179 52 G HA2 -0.230 3.731 3.960 0.002 0.000 0.260 52 G HA3 -0.230 3.731 3.960 0.002 0.000 0.260 52 G C 0.007 174.935 174.900 0.047 0.000 0.977 52 G CA 0.301 45.428 45.100 0.045 0.000 0.641 52 G HN 0.723 nan 8.290 nan 0.000 0.533 53 E N -0.058 120.160 120.200 0.030 0.000 2.166 53 E HA 0.574 4.925 4.350 0.002 0.000 0.275 53 E C 0.020 176.625 176.600 0.007 0.000 0.941 53 E CA -0.398 56.001 56.400 -0.002 0.000 0.784 53 E CB 2.569 32.233 29.700 -0.060 0.000 1.115 53 E HN 0.821 nan 8.360 nan 0.000 0.399 54 V N 0.187 120.113 119.914 0.021 0.000 2.925 54 V HA 0.507 4.628 4.120 0.002 0.000 0.311 54 V C -1.329 174.758 176.094 -0.011 0.000 1.104 54 V CA -0.970 61.367 62.300 0.062 0.000 0.954 54 V CB 0.873 32.809 31.823 0.187 0.000 1.022 54 V HN 0.529 nan 8.190 nan 0.000 0.427 55 Y N 2.953 123.365 120.300 0.187 0.000 2.320 55 Y HA 0.726 5.277 4.550 0.001 0.000 0.324 55 Y C 0.355 176.348 175.900 0.155 0.000 1.190 55 Y CA -0.735 57.513 58.100 0.246 0.000 1.215 55 Y CB 1.671 40.329 38.460 0.330 0.000 1.221 55 Y HN 0.574 nan 8.280 nan 0.000 0.486 56 I N 3.469 124.199 120.570 0.266 0.000 2.390 56 I HA 0.274 4.445 4.170 0.002 0.000 0.283 56 I C -0.580 175.513 176.117 -0.040 0.000 1.016 56 I CA -0.602 60.694 61.300 -0.006 0.000 1.151 56 I CB 1.042 38.886 38.000 -0.260 0.000 1.293 56 I HN 0.458 nan 8.210 nan 0.000 0.458 57 K N 4.772 125.093 120.400 -0.132 0.000 2.244 57 K HA 0.397 4.718 4.320 0.002 0.000 0.260 57 K C -0.177 176.279 176.600 -0.239 0.000 0.951 57 K CA -0.451 55.621 56.287 -0.358 0.000 0.826 57 K CB 1.783 33.957 32.500 -0.544 0.000 1.108 57 K HN 0.481 nan 8.250 nan 0.000 0.433 58 S N 2.638 118.200 115.700 -0.229 0.000 2.481 58 S HA -0.022 4.449 4.470 0.002 0.000 0.282 58 S C 1.274 175.804 174.600 -0.118 0.000 1.243 58 S CA 0.072 58.198 58.200 -0.124 0.000 1.078 58 S CB 0.399 63.553 63.200 -0.077 0.000 0.916 58 S HN 0.758 nan 8.310 nan 0.000 0.495 59 T N 2.398 116.902 114.554 -0.084 0.000 2.821 59 T HA -0.106 4.245 4.350 0.002 0.000 0.267 59 T C 1.480 176.149 174.700 -0.052 0.000 1.046 59 T CA 1.299 63.355 62.100 -0.073 0.000 1.139 59 T CB -0.395 68.436 68.868 -0.063 0.000 0.871 59 T HN 0.637 nan 8.240 nan 0.000 0.454 60 E N 1.793 121.976 120.200 -0.028 0.000 2.072 60 E HA -0.070 4.281 4.350 0.002 0.000 0.190 60 E C 2.321 178.935 176.600 0.024 0.000 0.982 60 E CA 1.886 58.283 56.400 -0.004 0.000 0.803 60 E CB -0.459 29.247 29.700 0.010 0.000 0.755 60 E HN 0.782 nan 8.360 nan 0.000 0.453 61 T N -4.754 109.818 114.554 0.029 0.000 2.990 61 T HA 0.324 4.675 4.350 0.002 0.000 0.249 61 T C 1.582 176.271 174.700 -0.018 0.000 1.039 61 T CA 0.607 62.720 62.100 0.022 0.000 1.036 61 T CB 0.423 69.308 68.868 0.029 0.000 0.994 61 T HN 0.297 nan 8.240 nan 0.000 0.489 62 G N 1.289 110.048 108.800 -0.069 0.000 2.179 62 G HA2 -0.265 3.696 3.960 0.002 0.000 0.260 62 G HA3 -0.265 3.696 3.960 0.002 0.000 0.260 62 G C -0.059 174.730 174.900 -0.186 0.000 0.977 62 G CA 0.222 45.248 45.100 -0.123 0.000 0.641 62 G HN 0.705 nan 8.290 nan 0.000 0.533 63 Q N -0.717 119.012 119.800 -0.118 0.000 2.394 63 Q HA 0.520 4.861 4.340 0.002 0.000 0.248 63 Q C -0.505 175.369 176.000 -0.211 0.000 0.992 63 Q CA -0.053 55.719 55.803 -0.052 0.000 0.888 63 Q CB 0.547 29.289 28.738 0.006 0.000 1.257 63 Q HN 0.453 nan 8.270 nan 0.000 0.462 64 Y N 0.832 121.132 120.300 -0.001 0.000 2.341 64 Y HA 0.242 4.793 4.550 0.002 0.000 0.337 64 Y C -0.102 175.780 175.900 -0.030 0.000 1.014 64 Y CA -0.971 57.137 58.100 0.013 0.000 1.111 64 Y CB 0.922 39.416 38.460 0.055 0.000 1.194 64 Y HN 0.495 nan 8.280 nan 0.000 0.462 65 L N 3.429 124.708 121.223 0.094 0.000 2.514 65 L HA 0.443 4.784 4.340 0.002 0.000 0.280 65 L C -0.158 176.788 176.870 0.127 0.000 1.223 65 L CA 0.463 55.309 54.840 0.010 0.000 0.864 65 L CB -0.186 41.800 42.059 -0.121 0.000 1.118 65 L HN 0.747 nan 8.230 nan 0.000 0.494 66 A N 6.304 129.057 122.820 -0.111 0.000 2.572 66 A HA 0.712 5.033 4.320 0.002 0.000 0.295 66 A C -1.156 176.395 177.584 -0.056 0.000 1.072 66 A CA -0.666 51.257 52.037 -0.190 0.000 0.691 66 A CB 1.365 19.879 19.000 -0.810 0.000 1.291 66 A HN 0.759 nan 8.150 nan 0.000 0.404 67 M N 2.360 122.067 119.600 0.178 0.000 2.253 67 M HA 0.451 4.932 4.480 0.002 0.000 0.314 67 M C -1.116 175.426 176.300 0.403 0.000 1.019 67 M CA -0.589 54.896 55.300 0.310 0.000 0.932 67 M CB 1.379 34.198 32.600 0.365 0.000 1.606 67 M HN 0.951 nan 8.290 nan 0.000 0.430 68 D N 2.161 122.819 120.400 0.430 0.000 2.423 68 D HA 0.184 4.825 4.640 0.002 0.000 0.255 68 D C 0.975 177.449 176.300 0.290 0.000 1.174 68 D CA -0.056 54.158 54.000 0.357 0.000 1.008 68 D CB 0.469 41.382 40.800 0.187 0.000 1.101 68 D HN 0.707 nan 8.370 nan 0.000 0.516 69 T N -3.541 111.176 114.554 0.271 0.000 3.051 69 T HA -0.107 4.244 4.350 0.002 0.000 0.269 69 T C 0.588 175.417 174.700 0.214 0.000 1.127 69 T CA 0.691 62.953 62.100 0.268 0.000 1.107 69 T CB -0.309 68.705 68.868 0.243 0.000 0.898 69 T HN 0.329 nan 8.240 nan 0.000 0.517 70 D N 1.282 121.744 120.400 0.102 0.000 2.328 70 D HA 0.241 4.882 4.640 0.002 0.000 0.226 70 D C 1.644 177.813 176.300 -0.219 0.000 1.066 70 D CA 0.706 54.707 54.000 0.002 0.000 0.861 70 D CB -0.144 40.649 40.800 -0.013 0.000 0.912 70 D HN 0.633 nan 8.370 nan 0.000 0.521 71 G N 0.885 109.476 108.800 -0.349 0.000 2.143 71 G HA2 -0.280 3.681 3.960 0.002 0.000 0.249 71 G HA3 -0.280 3.681 3.960 0.002 0.000 0.249 71 G C 0.154 174.878 174.900 -0.292 0.000 0.981 71 G CA -0.166 44.480 45.100 -0.756 0.000 0.665 71 G HN 0.334 nan 8.290 nan 0.000 0.528 72 L N 0.629 121.808 121.223 -0.074 0.000 2.289 72 L HA 0.573 4.914 4.340 0.002 0.000 0.285 72 L C 1.031 177.996 176.870 0.158 0.000 1.049 72 L CA -1.013 53.837 54.840 0.016 0.000 0.804 72 L CB 1.341 43.415 42.059 0.025 0.000 1.195 72 L HN 0.021 nan 8.230 nan 0.000 0.428 73 L N 4.126 125.421 121.223 0.119 0.000 2.397 73 L HA 0.338 4.679 4.340 0.002 0.000 0.271 73 L C -0.568 176.433 176.870 0.218 0.000 1.148 73 L CA -0.170 54.754 54.840 0.139 0.000 0.825 73 L CB 0.400 42.488 42.059 0.049 0.000 1.117 73 L HN 0.540 nan 8.230 nan 0.000 0.456 74 Y N 0.219 120.560 120.300 0.069 0.000 2.670 74 Y HA 0.739 5.290 4.550 0.001 0.000 0.334 74 Y C -0.268 175.676 175.900 0.073 0.000 1.185 74 Y CA -1.411 56.722 58.100 0.054 0.000 1.053 74 Y CB 1.407 39.898 38.460 0.051 0.000 1.298 74 Y HN 0.440 nan 8.280 nan 0.000 0.459 75 G N 1.154 110.030 108.800 0.127 0.000 2.347 75 G HA2 0.437 4.398 3.960 0.002 0.000 0.314 75 G HA3 0.437 4.398 3.960 0.002 0.000 0.314 75 G C -1.148 173.853 174.900 0.167 0.000 1.126 75 G CA -0.618 44.507 45.100 0.040 0.000 0.929 75 G HN 0.668 nan 8.290 nan 0.000 0.441 76 S N 1.685 117.447 115.700 0.104 0.000 2.554 76 S HA 0.172 4.643 4.470 0.002 0.000 0.278 76 S C 1.448 176.183 174.600 0.225 0.000 1.242 76 S CA -0.504 57.848 58.200 0.254 0.000 1.051 76 S CB 1.273 64.595 63.200 0.204 0.000 0.986 76 S HN 0.644 nan 8.310 nan 0.000 0.502 77 Q N 1.632 121.547 119.800 0.193 0.000 2.124 77 Q HA 0.007 4.348 4.340 0.002 0.000 0.202 77 Q C 0.680 176.787 176.000 0.179 0.000 0.977 77 Q CA 1.264 57.157 55.803 0.150 0.000 0.850 77 Q CB -0.078 28.722 28.738 0.104 0.000 0.901 77 Q HN 0.848 nan 8.270 nan 0.000 0.429 78 T N -2.141 112.501 114.554 0.147 0.000 2.906 78 T HA 0.533 4.884 4.350 0.002 0.000 0.295 78 T C -2.910 171.729 174.700 -0.103 0.000 1.075 78 T CA -2.449 59.684 62.100 0.054 0.000 1.005 78 T CB 2.173 71.048 68.868 0.012 0.000 1.136 78 T HN -0.261 nan 8.240 nan 0.000 0.498 79 P HA 0.451 nan 4.420 nan 0.000 0.277 79 P C -0.979 176.204 177.300 -0.195 0.000 1.240 79 P CA -0.309 62.446 63.100 -0.574 0.000 0.798 79 P CB 0.486 31.561 31.700 -1.041 0.000 0.979 80 N N -1.251 117.409 118.700 -0.067 0.000 3.039 80 N HA 0.105 4.846 4.740 0.002 0.000 0.257 80 N C 0.588 176.104 175.510 0.011 0.000 1.497 80 N CA -0.867 52.180 53.050 -0.005 0.000 0.861 80 N CB 0.111 38.616 38.487 0.031 0.000 1.479 80 N HN 0.366 nan 8.380 nan 0.000 0.547 81 E N -0.754 119.439 120.200 -0.013 0.000 2.265 81 E HA -0.169 4.182 4.350 0.002 0.000 0.196 81 E C 0.229 176.764 176.600 -0.109 0.000 0.996 81 E CA 1.189 57.551 56.400 -0.064 0.000 0.832 81 E CB -0.349 29.308 29.700 -0.072 0.000 0.756 81 E HN 0.704 nan 8.360 nan 0.000 0.491 82 E N -0.062 120.111 120.200 -0.044 0.000 2.478 82 E HA -0.038 4.313 4.350 0.002 0.000 0.198 82 E C 1.109 177.605 176.600 -0.174 0.000 1.046 82 E CA 0.487 56.856 56.400 -0.052 0.000 0.870 82 E CB 0.070 29.856 29.700 0.142 0.000 0.818 82 E HN 0.379 nan 8.360 nan 0.000 0.527 83 C N 0.575 119.798 119.300 -0.128 0.000 2.791 83 C HA 0.246 4.707 4.460 0.002 0.000 0.270 83 C C 0.951 175.815 174.990 -0.210 0.000 1.257 83 C CA -0.533 58.472 59.018 -0.021 0.000 1.699 83 C CB -0.603 27.262 27.740 0.208 0.000 1.904 83 C HN 0.269 nan 8.230 nan 0.000 0.603 84 L N 1.178 122.107 121.223 -0.490 0.000 2.305 84 L HA 0.462 4.803 4.340 0.002 0.000 0.281 84 L C -0.717 175.714 176.870 -0.732 0.000 1.085 84 L CA 0.134 54.631 54.840 -0.571 0.000 0.813 84 L CB 0.704 42.477 42.059 -0.478 0.000 1.157 84 L HN 0.148 nan 8.230 nan 0.000 0.436 85 F N 2.959 122.838 119.950 -0.119 0.000 2.563 85 F HA 0.495 5.023 4.527 0.002 0.000 0.316 85 F C -0.315 175.496 175.800 0.019 0.000 1.076 85 F CA -0.730 57.268 58.000 -0.003 0.000 0.921 85 F CB 1.629 40.687 39.000 0.098 0.000 1.209 85 F HN 0.115 nan 8.300 nan 0.000 0.462 86 L N 2.096 123.428 121.223 0.181 0.000 2.255 86 L HA 0.402 4.743 4.340 0.002 0.000 0.289 86 L C -0.081 176.852 176.870 0.104 0.000 1.046 86 L CA -0.406 54.490 54.840 0.094 0.000 0.816 86 L CB 1.113 43.185 42.059 0.022 0.000 1.197 86 L HN 0.642 nan 8.230 nan 0.000 0.427 87 E N 4.838 125.084 120.200 0.076 0.000 2.301 87 E HA 0.382 4.733 4.350 0.002 0.000 0.275 87 E C -0.723 175.834 176.600 -0.073 0.000 1.030 87 E CA -0.664 55.681 56.400 -0.092 0.000 0.852 87 E CB 1.330 31.051 29.700 0.035 0.000 1.060 87 E HN 0.469 nan 8.360 nan 0.000 0.401 88 R N 4.803 125.223 120.500 -0.135 0.000 2.564 88 R HA 0.311 4.652 4.340 0.002 0.000 0.284 88 R C -1.422 174.868 176.300 -0.016 0.000 1.031 88 R CA -0.666 55.428 56.100 -0.010 0.000 0.904 88 R CB 0.804 31.164 30.300 0.100 0.000 1.199 88 R HN 0.509 nan 8.270 nan 0.000 0.443 89 L N 3.243 124.479 121.223 0.022 0.000 2.265 89 L HA 0.551 4.892 4.340 0.002 0.000 0.289 89 L C -0.713 176.194 176.870 0.063 0.000 1.033 89 L CA -0.843 54.027 54.840 0.050 0.000 0.814 89 L CB 1.285 43.374 42.059 0.049 0.000 1.203 89 L HN 0.691 nan 8.230 nan 0.000 0.423 90 E N 1.989 122.236 120.200 0.077 0.000 7.319 90 E HA -0.132 4.219 4.350 0.002 0.000 0.251 90 E C 0.421 177.073 176.600 0.086 0.000 0.944 90 E CA 0.275 56.730 56.400 0.091 0.000 1.530 90 E CB -0.214 29.557 29.700 0.118 0.000 0.918 90 E HN 0.722 nan 8.360 nan 0.000 0.271 91 E N 1.529 121.770 120.200 0.068 0.000 2.204 91 E HA -0.146 4.205 4.350 0.002 0.000 0.194 91 E C 1.026 177.670 176.600 0.074 0.000 0.989 91 E CA 0.951 57.386 56.400 0.057 0.000 0.824 91 E CB -0.038 29.684 29.700 0.036 0.000 0.756 91 E HN 0.497 nan 8.360 nan 0.000 0.477 92 N N -0.758 118.002 118.700 0.101 0.000 2.313 92 N HA 0.080 4.821 4.740 0.002 0.000 0.207 92 N C 0.645 176.293 175.510 0.229 0.000 1.141 92 N CA 0.445 53.577 53.050 0.137 0.000 0.830 92 N CB 0.526 39.073 38.487 0.101 0.000 1.008 92 N HN 0.211 nan 8.380 nan 0.000 0.481 93 G N -0.468 108.439 108.800 0.178 0.000 2.199 93 G HA2 -0.299 3.662 3.960 0.002 0.000 0.254 93 G HA3 -0.299 3.662 3.960 0.002 0.000 0.254 93 G C -0.339 174.633 174.900 0.120 0.000 0.982 93 G CA -0.089 45.088 45.100 0.128 0.000 0.632 93 G HN 0.296 nan 8.290 nan 0.000 0.529 94 Y N 1.178 121.518 120.300 0.067 0.000 2.307 94 Y HA 0.609 5.160 4.550 0.001 0.000 0.324 94 Y C 0.750 176.697 175.900 0.078 0.000 1.238 94 Y CA -0.686 57.466 58.100 0.087 0.000 1.280 94 Y CB 0.867 39.358 38.460 0.051 0.000 1.248 94 Y HN 0.106 nan 8.280 nan 0.000 0.508 95 N N 0.018 118.862 118.700 0.240 0.000 2.430 95 N HA 0.441 5.182 4.740 0.002 0.000 0.298 95 N C -0.747 174.803 175.510 0.067 0.000 1.130 95 N CA -0.671 52.421 53.050 0.071 0.000 0.894 95 N CB 1.596 40.070 38.487 -0.022 0.000 1.209 95 N HN 0.613 nan 8.380 nan 0.000 0.503 96 T N -1.921 112.569 114.554 -0.106 0.000 2.912 96 T HA 0.625 4.976 4.350 0.002 0.000 0.288 96 T C -1.100 173.403 174.700 -0.329 0.000 1.030 96 T CA -0.547 61.563 62.100 0.017 0.000 1.020 96 T CB 0.778 69.762 68.868 0.193 0.000 1.056 96 T HN 0.304 nan 8.240 nan 0.000 0.480 97 Y N 1.244 121.726 120.300 0.304 0.000 2.402 97 Y HA 0.504 5.055 4.550 0.002 0.000 0.325 97 Y C -0.069 175.972 175.900 0.235 0.000 1.009 97 Y CA -1.190 57.016 58.100 0.176 0.000 1.278 97 Y CB 1.127 39.517 38.460 -0.117 0.000 1.105 97 Y HN 0.789 nan 8.280 nan 0.000 0.476 98 I N 2.246 122.917 120.570 0.168 0.000 2.396 98 I HA 0.366 4.537 4.170 0.002 0.000 0.292 98 I C 0.396 176.589 176.117 0.127 0.000 0.999 98 I CA -0.284 60.916 61.300 -0.167 0.000 1.310 98 I CB 0.981 38.628 38.000 -0.589 0.000 1.404 98 I HN 0.567 nan 8.210 nan 0.000 0.496 99 S N 6.321 122.107 115.700 0.144 0.000 2.575 99 S HA -0.054 4.417 4.470 0.002 0.000 0.295 99 S C 1.188 175.685 174.600 -0.171 0.000 1.267 99 S CA 0.212 58.390 58.200 -0.037 0.000 1.074 99 S CB 0.458 63.761 63.200 0.172 0.000 0.829 99 S HN 0.888 nan 8.310 nan 0.000 0.497 100 K N 4.410 124.625 120.400 -0.308 0.000 2.026 100 K HA -0.111 4.210 4.320 0.002 0.000 0.208 100 K C 2.096 178.545 176.600 -0.252 0.000 1.048 100 K CA 1.506 57.650 56.287 -0.240 0.000 0.929 100 K CB -0.230 32.118 32.500 -0.254 0.000 0.713 100 K HN 0.721 nan 8.250 nan 0.000 0.439 101 K N -0.584 119.624 120.400 -0.319 0.000 2.209 101 K HA -0.136 4.185 4.320 0.002 0.000 0.204 101 K C 0.619 176.831 176.600 -0.646 0.000 1.048 101 K CA 1.198 57.215 56.287 -0.451 0.000 0.940 101 K CB 0.116 32.320 32.500 -0.493 0.000 0.729 101 K HN 0.358 nan 8.250 nan 0.000 0.451 102 H N -1.439 117.502 119.070 -0.215 0.000 2.567 102 H HA 0.244 4.801 4.556 0.002 0.000 0.267 102 H C 0.972 176.096 175.328 -0.338 0.000 1.148 102 H CA 0.354 56.185 56.048 -0.362 0.000 1.031 102 H CB 0.994 30.471 29.762 -0.474 0.000 1.691 102 H HN 0.212 nan 8.280 nan 0.000 0.588 103 A N 1.559 124.270 122.820 -0.182 0.000 1.978 103 A HA -0.191 4.130 4.320 0.002 0.000 0.220 103 A C 2.328 179.822 177.584 -0.150 0.000 1.170 103 A CA 1.678 53.615 52.037 -0.167 0.000 0.636 103 A CB -0.087 18.832 19.000 -0.135 0.000 0.810 103 A HN 0.456 nan 8.150 nan 0.000 0.448 104 E N 0.903 121.008 120.200 -0.158 0.000 2.265 104 E HA -0.204 4.147 4.350 0.002 0.000 0.196 104 E C 1.217 177.740 176.600 -0.130 0.000 0.996 104 E CA 1.522 57.851 56.400 -0.119 0.000 0.832 104 E CB -0.345 29.288 29.700 -0.113 0.000 0.756 104 E HN 0.666 nan 8.360 nan 0.000 0.491 105 K N 0.296 120.545 120.400 -0.252 0.000 2.444 105 K HA 0.068 4.389 4.320 0.002 0.000 0.193 105 K C -0.074 176.495 176.600 -0.052 0.000 1.024 105 K CA 0.210 56.333 56.287 -0.275 0.000 1.077 105 K CB 0.052 32.043 32.500 -0.848 0.000 0.833 105 K HN -0.040 nan 8.250 nan 0.000 0.517 106 N N 0.454 119.119 118.700 -0.058 0.000 2.738 106 N HA -0.157 4.584 4.740 0.002 0.000 0.249 106 N C -1.600 173.996 175.510 0.143 0.000 1.047 106 N CA 0.744 53.780 53.050 -0.024 0.000 0.707 106 N CB -1.153 37.476 38.487 0.235 0.000 0.937 106 N HN 0.245 nan 8.380 nan 0.000 0.545 107 W N 0.531 121.744 121.300 -0.145 0.000 2.322 107 W HA 0.504 5.166 4.660 0.002 0.000 0.307 107 W C 0.581 177.010 176.519 -0.149 0.000 1.220 107 W CA -0.447 56.881 57.345 -0.028 0.000 1.210 107 W CB -0.200 29.265 29.460 0.010 0.000 1.223 107 W HN 0.005 nan 8.180 nan 0.000 0.511 108 F N 1.132 121.223 119.950 0.236 0.000 2.556 108 F HA 0.449 4.977 4.527 0.002 0.000 0.327 108 F C 0.356 176.250 175.800 0.156 0.000 1.059 108 F CA -1.404 56.702 58.000 0.176 0.000 0.953 108 F CB 0.908 39.951 39.000 0.071 0.000 1.227 108 F HN -0.281 nan 8.300 nan 0.000 0.478 109 V N 1.960 122.080 119.914 0.344 0.000 2.540 109 V HA 0.461 4.582 4.120 0.002 0.000 0.297 109 V C 0.437 176.725 176.094 0.323 0.000 1.024 109 V CA 0.345 62.727 62.300 0.137 0.000 1.105 109 V CB 0.072 31.756 31.823 -0.231 0.000 0.938 109 V HN 0.882 nan 8.190 nan 0.000 0.482 110 G N 4.458 113.415 108.800 0.262 0.000 2.720 110 G HA2 0.661 4.622 3.960 0.002 0.000 0.295 110 G HA3 0.661 4.622 3.960 0.002 0.000 0.295 110 G C -1.694 173.310 174.900 0.172 0.000 1.437 110 G CA -0.786 44.474 45.100 0.267 0.000 0.886 110 G HN 0.568 nan 8.290 nan 0.000 0.509 111 L N 1.047 122.315 121.223 0.075 0.000 2.362 111 L HA 0.483 4.824 4.340 0.002 0.000 0.275 111 L C 0.364 177.184 176.870 -0.083 0.000 0.998 111 L CA -0.968 53.866 54.840 -0.011 0.000 0.820 111 L CB 2.358 44.409 42.059 -0.014 0.000 1.270 111 L HN 0.444 nan 8.230 nan 0.000 0.415 112 K N 1.459 121.807 120.400 -0.087 0.000 2.149 112 K HA 0.154 4.475 4.320 0.002 0.000 0.245 112 K C 0.728 177.284 176.600 -0.073 0.000 1.024 112 K CA -0.404 55.833 56.287 -0.084 0.000 0.899 112 K CB 0.816 33.270 32.500 -0.076 0.000 1.038 112 K HN 0.432 nan 8.250 nan 0.000 0.496 113 K N 1.090 121.464 120.400 -0.043 0.000 2.280 113 K HA -0.141 4.180 4.320 0.002 0.000 0.202 113 K C 1.198 177.845 176.600 0.078 0.000 1.047 113 K CA 1.368 57.662 56.287 0.012 0.000 0.942 113 K CB -0.122 32.373 32.500 -0.008 0.000 0.739 113 K HN 0.518 nan 8.250 nan 0.000 0.457 114 N N -0.406 118.286 118.700 -0.014 0.000 2.322 114 N HA -0.010 4.731 4.740 0.002 0.000 0.194 114 N C 0.898 176.270 175.510 -0.229 0.000 1.126 114 N CA 0.913 53.944 53.050 -0.031 0.000 0.845 114 N CB 0.550 39.017 38.487 -0.034 0.000 0.976 114 N HN 0.191 nan 8.380 nan 0.000 0.475 115 G N -0.389 108.104 108.800 -0.511 0.000 2.179 115 G HA2 -0.307 3.654 3.960 0.002 0.000 0.260 115 G HA3 -0.307 3.654 3.960 0.002 0.000 0.260 115 G C 0.101 174.770 174.900 -0.384 0.000 0.977 115 G CA 0.535 45.054 45.100 -0.969 0.000 0.641 115 G HN 0.887 nan 8.290 nan 0.000 0.533 116 S N -0.834 114.737 115.700 -0.215 0.000 2.652 116 S HA 0.627 5.098 4.470 0.002 0.000 0.270 116 S C 0.794 175.342 174.600 -0.086 0.000 1.243 116 S CA -0.166 57.963 58.200 -0.117 0.000 0.999 116 S CB 1.675 64.827 63.200 -0.080 0.000 0.973 116 S HN 0.819 nan 8.310 nan 0.000 0.544 117 C N 2.331 121.601 119.300 -0.050 0.000 2.652 117 C HA 0.356 4.817 4.460 0.002 0.000 0.412 117 C C 1.153 176.123 174.990 -0.034 0.000 1.294 117 C CA -0.574 58.430 59.018 -0.024 0.000 2.127 117 C CB -0.501 27.233 27.740 -0.009 0.000 2.691 117 C HN 0.805 nan 8.230 nan 0.000 0.615 118 K N 1.255 121.642 120.400 -0.022 0.000 2.126 118 K HA 0.395 4.716 4.320 0.002 0.000 0.257 118 K C 0.061 176.622 176.600 -0.066 0.000 1.007 118 K CA -0.316 55.944 56.287 -0.044 0.000 0.928 118 K CB 0.748 33.225 32.500 -0.039 0.000 1.013 118 K HN 0.602 nan 8.250 nan 0.000 0.473 119 R N -0.140 120.290 120.500 -0.118 0.000 2.604 119 R HA 0.166 4.507 4.340 0.002 0.000 0.287 119 R C 1.229 177.327 176.300 -0.337 0.000 0.970 119 R CA -0.093 55.881 56.100 -0.210 0.000 0.946 119 R CB 1.188 31.363 30.300 -0.207 0.000 1.127 119 R HN 0.829 nan 8.270 nan 0.000 0.473 120 G N 3.684 112.111 108.800 -0.622 0.000 2.599 120 G HA2 -0.243 3.718 3.960 0.002 0.000 0.219 120 G HA3 -0.243 3.718 3.960 0.002 0.000 0.219 120 G C -1.095 173.279 174.900 -0.877 0.000 1.193 120 G CA 0.645 45.140 45.100 -1.009 0.000 0.778 120 G HN 0.569 nan 8.290 nan 0.000 0.589 121 P HA 0.001 nan 4.420 nan 0.000 0.225 121 P C 1.507 178.803 177.300 -0.006 0.000 1.148 121 P CA 0.804 63.806 63.100 -0.163 0.000 0.779 121 P CB 0.072 31.727 31.700 -0.075 0.000 0.780 122 R N -0.880 119.570 120.500 -0.083 0.000 2.334 122 R HA 0.135 4.476 4.340 0.002 0.000 0.220 122 R C 0.647 176.927 176.300 -0.033 0.000 0.917 122 R CA 0.358 56.446 56.100 -0.020 0.000 1.073 122 R CB -0.168 30.096 30.300 -0.060 0.000 1.056 122 R HN 0.272 nan 8.270 nan 0.000 0.506 123 T N -0.954 113.604 114.554 0.008 0.000 2.932 123 T HA 0.554 4.905 4.350 0.002 0.000 0.289 123 T C -0.575 174.190 174.700 0.110 0.000 1.039 123 T CA -0.822 61.254 62.100 -0.039 0.000 1.024 123 T CB 1.808 70.754 68.868 0.130 0.000 1.090 123 T HN 0.407 nan 8.240 nan 0.000 0.496 124 H N -2.047 117.071 119.070 0.080 0.000 2.969 124 H HA 0.402 4.959 4.556 0.002 0.000 0.304 124 H C -1.698 173.529 175.328 -0.168 0.000 1.400 124 H CA -1.255 54.871 56.048 0.130 0.000 1.182 124 H CB -0.203 29.655 29.762 0.160 0.000 1.865 124 H HN 0.664 nan 8.280 nan 0.000 0.512 125 Y N 0.652 121.044 120.300 0.155 0.000 2.811 125 Y HA 0.239 4.790 4.550 0.002 0.000 0.334 125 Y C 1.827 177.769 175.900 0.071 0.000 1.247 125 Y CA 2.371 60.453 58.100 -0.030 0.000 1.526 125 Y CB 0.485 39.019 38.460 0.123 0.000 1.284 125 Y HN 1.140 nan 8.280 nan 0.000 0.586 126 G N 1.608 110.487 108.800 0.133 0.000 2.253 126 G HA2 -0.211 3.750 3.960 0.002 0.000 0.209 126 G HA3 -0.211 3.750 3.960 0.002 0.000 0.209 126 G C -0.066 174.825 174.900 -0.015 0.000 0.997 126 G CA -0.461 44.694 45.100 0.091 0.000 0.640 126 G HN 0.536 nan 8.290 nan 0.000 0.496 127 Q N 0.556 120.270 119.800 -0.144 0.000 2.340 127 Q HA 0.424 4.765 4.340 0.002 0.000 0.249 127 Q C 0.938 176.807 176.000 -0.217 0.000 0.957 127 Q CA -0.502 55.173 55.803 -0.214 0.000 0.882 127 Q CB 0.903 29.420 28.738 -0.368 0.000 1.235 127 Q HN 0.042 nan 8.270 nan 0.000 0.439 128 K N 1.155 121.436 120.400 -0.200 0.000 2.211 128 K HA -0.112 4.210 4.320 0.002 0.000 0.203 128 K C 1.691 178.119 176.600 -0.286 0.000 1.050 128 K CA 1.074 57.215 56.287 -0.244 0.000 0.945 128 K CB -0.402 31.966 32.500 -0.219 0.000 0.732 128 K HN 0.682 nan 8.250 nan 0.000 0.451 129 A N 1.742 124.411 122.820 -0.253 0.000 2.019 129 A HA -0.108 4.213 4.320 0.002 0.000 0.219 129 A C 2.005 179.438 177.584 -0.253 0.000 1.164 129 A CA 1.283 53.174 52.037 -0.245 0.000 0.644 129 A CB -0.644 18.248 19.000 -0.180 0.000 0.805 129 A HN 0.464 nan 8.150 nan 0.000 0.449 130 I N -3.606 116.825 120.570 -0.231 0.000 3.883 130 I HA 0.333 4.504 4.170 0.002 0.000 0.326 130 I C -0.198 175.930 176.117 0.019 0.000 1.283 130 I CA -0.199 61.056 61.300 -0.074 0.000 1.161 130 I CB 0.023 37.802 38.000 -0.367 0.000 1.012 130 I HN -0.033 nan 8.210 nan 0.000 0.421 131 L N 2.275 123.376 121.223 -0.204 0.000 2.265 131 L HA 0.439 4.780 4.340 0.002 0.000 0.288 131 L C -1.110 175.708 176.870 -0.086 0.000 1.058 131 L CA -0.145 54.664 54.840 -0.051 0.000 0.809 131 L CB 0.687 42.620 42.059 -0.211 0.000 1.179 131 L HN 0.050 nan 8.230 nan 0.000 0.429 132 F N 3.827 123.982 119.950 0.342 0.000 2.540 132 F HA 0.436 4.964 4.527 0.002 0.000 0.317 132 F C -0.272 175.604 175.800 0.126 0.000 1.104 132 F CA -0.792 57.369 58.000 0.269 0.000 0.913 132 F CB 2.025 41.176 39.000 0.253 0.000 1.170 132 F HN 0.200 nan 8.300 nan 0.000 0.450 133 L N 6.316 127.568 121.223 0.048 0.000 2.280 133 L HA 0.628 4.969 4.340 0.002 0.000 0.287 133 L C -2.698 174.214 176.870 0.070 0.000 1.023 133 L CA -2.412 52.278 54.840 -0.250 0.000 0.819 133 L CB 0.939 42.557 42.059 -0.736 0.000 1.212 133 L HN 0.196 nan 8.230 nan 0.000 0.420 134 P HA 0.276 nan 4.420 nan 0.000 0.276 134 P C -1.074 176.270 177.300 0.074 0.000 1.253 134 P CA 0.151 63.321 63.100 0.117 0.000 0.766 134 P CB 0.626 32.396 31.700 0.116 0.000 0.845 135 L N 5.770 127.053 121.223 0.099 0.000 2.323 135 L HA 0.606 4.947 4.340 0.002 0.000 0.265 135 L C -2.301 174.588 176.870 0.032 0.000 1.012 135 L CA -2.882 51.997 54.840 0.064 0.000 0.820 135 L CB 2.211 44.336 42.059 0.108 0.000 1.334 135 L HN 0.131 nan 8.230 nan 0.000 0.427 136 P HA 0.116 nan 4.420 nan 0.000 0.274 136 P C -0.402 176.874 177.300 -0.041 0.000 1.231 136 P CA -0.390 62.702 63.100 -0.013 0.000 0.790 136 P CB 0.685 32.377 31.700 -0.014 0.000 0.951 137 V N 0.000 119.883 119.914 -0.052 0.000 2.409 137 V HA 0.000 4.121 4.120 0.002 0.000 0.244 137 V CA 0.000 62.248 62.300 -0.086 0.000 1.235 137 V CB 0.000 31.775 31.823 -0.080 0.000 1.184 137 V HN 0.000 nan 8.190 nan 0.000 0.556