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 3omu_1_A DATA FIRST_RESID 1 DATA SEQUENCE GMTETFAFQA EINQLMSLII NTFYSNKEIF LRELISNSSD ACDKIRYQSL DATA SEQUENCE TNQSVLGDEP HLRIRVIPDR VNKTLTVEDS GIGMTKADLV NNLGTIARSG DATA SEQUENCE TKSFMEALEA GGDMSMIGQF GVGFYSAYLV ADRVTVVSKN NEDDAYTWES DATA SEQUENCE SAGGTFTVTS TPDCDLKRGT RIVLHLKEDQ QEYLEERRLK DLIKKHSEFI DATA SEQUENCE GYDIELMV 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 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 4.512 3.960 0.921 0.000 0.244 1 G C 0.000 174.896 174.900 -0.006 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 M N 1.197 120.804 119.600 0.011 0.000 2.146 2 M HA 0.697 5.729 4.480 0.921 0.000 0.352 2 M C 0.412 176.739 176.300 0.046 0.000 1.343 2 M CA -0.104 55.210 55.300 0.024 0.000 1.115 2 M CB -0.424 32.196 32.600 0.032 0.000 1.657 2 M HN 0.564 nan 8.290 nan 0.000 0.471 3 T N 3.353 117.920 114.554 0.022 0.000 2.749 3 T HA 0.378 5.281 4.350 0.921 0.000 0.295 3 T C -0.097 174.592 174.700 -0.017 0.000 0.936 3 T CA -0.185 61.929 62.100 0.025 0.000 1.060 3 T CB 0.118 68.987 68.868 0.001 0.000 0.904 3 T HN 0.788 nan 8.240 nan 0.000 0.500 4 E N 2.262 122.459 120.200 -0.006 0.000 2.175 4 E HA 0.306 5.208 4.350 0.921 0.000 0.278 4 E C -0.467 175.971 176.600 -0.271 0.000 0.969 4 E CA -0.505 55.790 56.400 -0.174 0.000 0.796 4 E CB 1.262 30.858 29.700 -0.174 0.000 1.104 4 E HN 0.474 nan 8.360 nan 0.000 0.395 5 T N 3.492 117.789 114.554 -0.428 0.000 2.837 5 T HA 0.455 5.357 4.350 0.921 0.000 0.285 5 T C -0.604 173.628 174.700 -0.779 0.000 0.984 5 T CA -0.299 61.536 62.100 -0.441 0.000 1.049 5 T CB 0.246 68.936 68.868 -0.297 0.000 0.947 5 T HN 0.202 nan 8.240 nan 0.000 0.472 6 F N 0.896 120.433 119.950 -0.689 0.000 2.579 6 F HA 0.709 5.787 4.527 0.918 0.000 0.324 6 F C 0.355 175.609 175.800 -0.910 0.000 1.058 6 F CA -1.207 56.268 58.000 -0.876 0.000 0.944 6 F CB 1.515 39.633 39.000 -1.470 0.000 1.245 6 F HN 0.609 nan 8.300 nan 0.000 0.477 7 A N 1.432 124.037 122.820 -0.359 0.000 2.325 7 A HA 0.753 5.625 4.320 0.921 0.000 0.333 7 A C -1.260 176.271 177.584 -0.088 0.000 1.155 7 A CA -0.462 51.442 52.037 -0.223 0.000 0.814 7 A CB 0.332 19.290 19.000 -0.069 0.000 1.206 7 A HN 0.518 nan 8.150 nan 0.000 0.482 8 F N 1.105 121.165 119.950 0.184 0.000 2.418 8 F HA 0.287 5.542 4.527 1.213 0.000 0.341 8 F C 1.238 177.113 175.800 0.125 0.000 1.120 8 F CA 0.202 58.346 58.000 0.241 0.000 1.232 8 F CB 0.736 39.858 39.000 0.204 0.000 1.175 8 F HN 0.483 nan 8.300 nan 0.000 0.569 9 Q N 1.247 121.237 119.800 0.317 0.000 2.396 9 Q HA 0.287 5.179 4.340 0.921 0.000 0.221 9 Q C 1.225 177.303 176.000 0.130 0.000 1.025 9 Q CA 0.249 56.157 55.803 0.174 0.000 0.946 9 Q CB 0.517 29.335 28.738 0.134 0.000 1.224 9 Q HN 0.807 nan 8.270 nan 0.000 0.539 10 A N 1.266 124.129 122.820 0.072 0.000 1.940 10 A HA -0.237 4.635 4.320 0.921 0.000 0.219 10 A C 1.766 179.348 177.584 -0.004 0.000 1.176 10 A CA 1.964 54.021 52.037 0.033 0.000 0.631 10 A CB -0.279 18.732 19.000 0.018 0.000 0.814 10 A HN 0.717 nan 8.150 nan 0.000 0.446 11 E N 0.089 120.285 120.200 -0.007 0.000 2.110 11 E HA -0.107 4.796 4.350 0.921 0.000 0.193 11 E C 1.788 178.326 176.600 -0.104 0.000 0.988 11 E CA 1.220 57.593 56.400 -0.045 0.000 0.804 11 E CB -0.335 29.349 29.700 -0.027 0.000 0.745 11 E HN 0.721 nan 8.360 nan 0.000 0.458 12 I N 0.804 121.309 120.570 -0.108 0.000 2.353 12 I HA -0.199 4.523 4.170 0.921 0.000 0.248 12 I C 1.728 177.620 176.117 -0.376 0.000 1.119 12 I CA 0.530 61.656 61.300 -0.289 0.000 1.417 12 I CB -0.280 37.589 38.000 -0.220 0.000 1.078 12 I HN 0.101 nan 8.210 nan 0.000 0.421 13 N N 1.111 119.693 118.700 -0.195 0.000 2.061 13 N HA -0.231 5.062 4.740 0.921 0.000 0.193 13 N C 1.861 177.269 175.510 -0.170 0.000 1.030 13 N CA 1.542 54.493 53.050 -0.165 0.000 0.856 13 N CB -0.354 38.119 38.487 -0.023 0.000 1.023 13 N HN 0.439 nan 8.380 nan 0.000 0.424 14 Q N -0.032 119.689 119.800 -0.131 0.000 2.061 14 Q HA -0.134 4.759 4.340 0.921 0.000 0.204 14 Q C 2.069 177.978 176.000 -0.152 0.000 0.984 14 Q CA 1.034 56.765 55.803 -0.120 0.000 0.846 14 Q CB -0.243 28.437 28.738 -0.097 0.000 0.902 14 Q HN 0.240 nan 8.270 nan 0.000 0.421 15 L N 0.376 121.487 121.223 -0.186 0.000 1.994 15 L HA -0.194 4.698 4.340 0.921 0.000 0.208 15 L C 2.153 178.903 176.870 -0.200 0.000 1.071 15 L CA 1.834 56.567 54.840 -0.177 0.000 0.745 15 L CB -0.393 41.542 42.059 -0.207 0.000 0.892 15 L HN 0.254 nan 8.230 nan 0.000 0.431 16 M N -1.417 117.984 119.600 -0.332 0.000 2.108 16 M HA -0.239 4.793 4.480 0.921 0.000 0.261 16 M C 2.522 178.683 176.300 -0.231 0.000 1.066 16 M CA 2.099 57.186 55.300 -0.354 0.000 1.107 16 M CB -0.599 31.664 32.600 -0.561 0.000 1.356 16 M HN 0.461 nan 8.290 nan 0.000 0.406 17 S N 0.768 116.354 115.700 -0.191 0.000 2.368 17 S HA -0.121 4.901 4.470 0.921 0.000 0.224 17 S C 1.804 176.340 174.600 -0.106 0.000 1.029 17 S CA 1.024 59.147 58.200 -0.127 0.000 0.988 17 S CB -0.314 62.824 63.200 -0.103 0.000 0.838 17 S HN 0.499 nan 8.310 nan 0.000 0.462 18 L N 0.840 121.998 121.223 -0.108 0.000 1.970 18 L HA -0.096 4.797 4.340 0.921 0.000 0.212 18 L C 2.242 179.067 176.870 -0.075 0.000 1.071 18 L CA 1.974 56.758 54.840 -0.094 0.000 0.751 18 L CB -0.413 41.582 42.059 -0.107 0.000 0.889 18 L HN 0.400 nan 8.230 nan 0.000 0.432 19 I N 0.240 120.783 120.570 -0.046 0.000 2.252 19 I HA -0.287 4.436 4.170 0.921 0.000 0.245 19 I C 2.510 178.631 176.117 0.006 0.000 1.102 19 I CA 1.668 62.973 61.300 0.008 0.000 1.385 19 I CB -0.299 37.746 38.000 0.074 0.000 1.064 19 I HN 0.452 nan 8.210 nan 0.000 0.414 20 I N -1.202 119.361 120.570 -0.011 0.000 2.493 20 I HA -0.149 4.573 4.170 0.921 0.000 0.254 20 I C 1.712 177.793 176.117 -0.060 0.000 1.160 20 I CA 1.708 63.013 61.300 0.008 0.000 1.445 20 I CB -0.499 37.510 38.000 0.015 0.000 1.086 20 I HN 0.123 nan 8.210 nan 0.000 0.433 21 N N 0.252 118.881 118.700 -0.118 0.000 2.282 21 N HA 0.050 5.342 4.740 0.921 0.000 0.185 21 N C 0.814 176.063 175.510 -0.434 0.000 1.099 21 N CA 0.484 53.397 53.050 -0.230 0.000 0.878 21 N CB 0.040 38.419 38.487 -0.179 0.000 0.993 21 N HN 0.402 nan 8.380 nan 0.000 0.481 22 T N -0.325 114.066 114.554 -0.273 0.000 2.903 22 T HA 0.053 4.955 4.350 0.921 0.000 0.314 22 T C 0.474 174.969 174.700 -0.342 0.000 1.078 22 T CA 0.034 61.986 62.100 -0.246 0.000 1.114 22 T CB 0.238 69.097 68.868 -0.015 0.000 0.987 22 T HN -0.021 nan 8.240 nan 0.000 0.548 23 F N 2.657 122.670 119.950 0.105 0.000 2.645 23 F HA 0.275 5.361 4.527 0.931 0.000 0.300 23 F C 0.396 176.266 175.800 0.117 0.000 1.115 23 F CA -0.878 57.176 58.000 0.091 0.000 1.355 23 F CB -0.626 38.408 39.000 0.056 0.000 1.026 23 F HN 0.581 nan 8.300 nan 0.000 0.536 24 Y N 1.795 122.176 120.300 0.134 0.000 2.805 24 Y HA -0.043 5.062 4.550 0.925 0.000 0.331 24 Y C 1.637 177.609 175.900 0.120 0.000 1.241 24 Y CA -0.158 58.010 58.100 0.114 0.000 1.546 24 Y CB 0.752 39.265 38.460 0.088 0.000 1.248 24 Y HN 0.150 nan 8.280 nan 0.000 0.559 25 S N 2.049 117.518 115.700 -0.385 0.000 2.540 25 S HA 0.086 5.109 4.470 0.921 0.000 0.218 25 S C 0.369 174.821 174.600 -0.247 0.000 0.977 25 S CA -0.123 57.960 58.200 -0.196 0.000 0.918 25 S CB -0.113 63.014 63.200 -0.121 0.000 0.806 25 S HN 0.677 nan 8.310 nan 0.000 0.496 26 N N 1.696 120.064 118.700 -0.553 0.000 2.908 26 N HA 0.360 5.652 4.740 0.921 0.000 0.316 26 N C 0.509 176.115 175.510 0.160 0.000 1.619 26 N CA -0.277 52.664 53.050 -0.181 0.000 1.045 26 N CB 0.215 38.593 38.487 -0.182 0.000 1.357 26 N HN 0.296 nan 8.380 nan 0.000 0.501 27 K N -0.058 120.472 120.400 0.216 0.000 2.283 27 K HA -0.153 4.720 4.320 0.921 0.000 0.202 27 K C 1.398 178.173 176.600 0.292 0.000 1.048 27 K CA 0.986 57.450 56.287 0.296 0.000 0.948 27 K CB 0.187 32.830 32.500 0.238 0.000 0.742 27 K HN 0.567 nan 8.250 nan 0.000 0.458 28 E N 1.983 122.333 120.200 0.250 0.000 2.333 28 E HA -0.229 4.674 4.350 0.921 0.000 0.200 28 E C 1.798 178.333 176.600 -0.109 0.000 1.010 28 E CA 1.212 57.663 56.400 0.085 0.000 0.841 28 E CB -0.771 29.056 29.700 0.211 0.000 0.757 28 E HN 0.593 nan 8.360 nan 0.000 0.508 29 I N -0.035 120.566 120.570 0.052 0.000 2.530 29 I HA -0.231 4.492 4.170 0.921 0.000 0.257 29 I C 2.424 178.466 176.117 -0.125 0.000 1.179 29 I CA 1.163 62.459 61.300 -0.007 0.000 1.440 29 I CB -0.959 37.101 38.000 0.099 0.000 1.087 29 I HN 0.120 nan 8.210 nan 0.000 0.440 30 F N 1.569 121.452 119.950 -0.112 0.000 2.120 30 F HA -0.197 4.882 4.527 0.920 0.000 0.300 30 F C 2.034 177.731 175.800 -0.171 0.000 1.095 30 F CA 1.421 59.320 58.000 -0.170 0.000 1.249 30 F CB -1.135 37.727 39.000 -0.231 0.000 0.995 30 F HN 0.112 nan 8.300 nan 0.000 0.480 31 L N 1.088 121.438 121.223 -1.455 0.000 2.056 31 L HA -0.072 4.820 4.340 0.921 0.000 0.207 31 L C 2.819 179.410 176.870 -0.465 0.000 1.078 31 L CA 1.755 56.015 54.840 -0.967 0.000 0.749 31 L CB -0.994 40.489 42.059 -0.960 0.000 0.901 31 L HN 0.306 nan 8.230 nan 0.000 0.433 32 R N -0.685 119.547 120.500 -0.446 0.000 2.091 32 R HA -0.185 4.708 4.340 0.921 0.000 0.238 32 R C 2.028 178.121 176.300 -0.345 0.000 1.136 32 R CA 1.700 57.473 56.100 -0.545 0.000 0.959 32 R CB -0.133 29.903 30.300 -0.439 0.000 0.856 32 R HN 0.403 nan 8.270 nan 0.000 0.437 33 E N 0.717 120.773 120.200 -0.240 0.000 2.072 33 E HA -0.170 4.732 4.350 0.921 0.000 0.191 33 E C 2.164 178.689 176.600 -0.124 0.000 0.985 33 E CA 1.056 57.364 56.400 -0.154 0.000 0.801 33 E CB -0.250 29.384 29.700 -0.109 0.000 0.750 33 E HN 0.426 nan 8.360 nan 0.000 0.452 34 L N 0.417 121.567 121.223 -0.123 0.000 2.056 34 L HA -0.094 4.798 4.340 0.921 0.000 0.207 34 L C 2.564 179.383 176.870 -0.085 0.000 1.078 34 L CA 0.752 55.548 54.840 -0.074 0.000 0.749 34 L CB -0.365 41.669 42.059 -0.043 0.000 0.901 34 L HN 0.065 nan 8.230 nan 0.000 0.433 35 I N -0.923 119.573 120.570 -0.124 0.000 2.315 35 I HA -0.291 4.432 4.170 0.921 0.000 0.248 35 I C 2.849 178.912 176.117 -0.089 0.000 1.117 35 I CA 1.211 62.450 61.300 -0.102 0.000 1.404 35 I CB -0.248 37.684 38.000 -0.113 0.000 1.071 35 I HN 0.226 nan 8.210 nan 0.000 0.419 36 S N 1.201 116.829 115.700 -0.119 0.000 2.359 36 S HA -0.218 4.805 4.470 0.921 0.000 0.224 36 S C 1.894 176.454 174.600 -0.066 0.000 1.035 36 S CA 1.938 60.086 58.200 -0.088 0.000 1.018 36 S CB -0.285 62.849 63.200 -0.110 0.000 0.876 36 S HN 0.395 nan 8.310 nan 0.000 0.448 37 N N 1.183 119.839 118.700 -0.073 0.000 2.104 37 N HA -0.018 5.274 4.740 0.921 0.000 0.190 37 N C 1.984 177.440 175.510 -0.089 0.000 1.024 37 N CA 1.464 54.471 53.050 -0.072 0.000 0.853 37 N CB -0.836 37.619 38.487 -0.054 0.000 1.008 37 N HN 0.351 nan 8.380 nan 0.000 0.424 38 S N -0.194 115.453 115.700 -0.088 0.000 2.356 38 S HA -0.124 4.898 4.470 0.921 0.000 0.223 38 S C 2.071 176.580 174.600 -0.152 0.000 1.032 38 S CA 1.207 59.338 58.200 -0.115 0.000 1.005 38 S CB -0.511 62.632 63.200 -0.095 0.000 0.867 38 S HN 0.401 nan 8.310 nan 0.000 0.449 39 S N 1.236 116.884 115.700 -0.087 0.000 2.374 39 S HA -0.195 4.828 4.470 0.921 0.000 0.227 39 S C 1.449 176.017 174.600 -0.054 0.000 1.037 39 S CA 1.688 59.876 58.200 -0.019 0.000 1.024 39 S CB -0.593 62.668 63.200 0.101 0.000 0.861 39 S HN 0.421 nan 8.310 nan 0.000 0.456 40 D N 1.086 121.446 120.400 -0.067 0.000 2.144 40 D HA 0.058 5.250 4.640 0.921 0.000 0.200 40 D C 2.207 178.414 176.300 -0.156 0.000 0.978 40 D CA 1.198 55.149 54.000 -0.081 0.000 0.833 40 D CB -0.662 40.101 40.800 -0.061 0.000 0.961 40 D HN 0.491 nan 8.370 nan 0.000 0.470 41 A N 0.310 123.026 122.820 -0.173 0.000 1.933 41 A HA -0.171 4.701 4.320 0.921 0.000 0.218 41 A C 2.469 179.894 177.584 -0.265 0.000 1.175 41 A CA 1.114 53.035 52.037 -0.193 0.000 0.628 41 A CB -0.883 18.015 19.000 -0.171 0.000 0.814 41 A HN 0.334 nan 8.150 nan 0.000 0.444 42 C N -0.342 118.728 119.300 -0.383 0.000 2.440 42 C HA -0.075 4.937 4.460 0.921 0.000 0.278 42 C C 2.305 177.032 174.990 -0.438 0.000 1.295 42 C CA 0.930 59.605 59.018 -0.572 0.000 1.738 42 C CB -1.102 25.880 27.740 -1.264 0.000 1.987 42 C HN 0.589 nan 8.230 nan 0.000 0.492 43 D N 1.006 121.194 120.400 -0.353 0.000 2.117 43 D HA -0.107 5.086 4.640 0.921 0.000 0.197 43 D C 2.194 177.938 176.300 -0.926 0.000 0.987 43 D CA 1.098 54.777 54.000 -0.536 0.000 0.829 43 D CB -0.355 40.147 40.800 -0.498 0.000 0.961 43 D HN 0.432 nan 8.370 nan 0.000 0.460 44 K N 0.596 120.679 120.400 -0.529 0.000 2.026 44 K HA -0.119 4.754 4.320 0.921 0.000 0.208 44 K C 2.239 178.741 176.600 -0.163 0.000 1.048 44 K CA 0.343 56.454 56.287 -0.294 0.000 0.929 44 K CB -0.632 31.790 32.500 -0.130 0.000 0.713 44 K HN 0.206 nan 8.250 nan 0.000 0.439 45 I N 1.374 121.844 120.570 -0.166 0.000 2.286 45 I HA -0.167 4.555 4.170 0.921 0.000 0.245 45 I C 2.597 178.687 176.117 -0.045 0.000 1.104 45 I CA 1.085 62.334 61.300 -0.086 0.000 1.397 45 I CB -0.180 37.763 38.000 -0.094 0.000 1.072 45 I HN 0.069 nan 8.210 nan 0.000 0.417 46 R N -0.669 119.782 120.500 -0.080 0.000 2.083 46 R HA -0.246 4.647 4.340 0.921 0.000 0.237 46 R C 2.347 178.723 176.300 0.125 0.000 1.137 46 R CA 1.987 58.099 56.100 0.020 0.000 0.951 46 R CB -0.502 29.830 30.300 0.053 0.000 0.851 46 R HN 0.304 nan 8.270 nan 0.000 0.434 47 Y N 1.172 121.493 120.300 0.035 0.000 2.081 47 Y HA -0.273 4.830 4.550 0.921 0.000 0.280 47 Y C 2.449 178.357 175.900 0.014 0.000 1.163 47 Y CA 1.358 59.472 58.100 0.023 0.000 1.135 47 Y CB -1.028 37.442 38.460 0.016 0.000 0.970 47 Y HN 0.245 nan 8.280 nan 0.000 0.498 48 Q N -0.417 119.489 119.800 0.177 0.000 2.135 48 Q HA -0.185 4.708 4.340 0.921 0.000 0.204 48 Q C 2.435 178.477 176.000 0.071 0.000 0.981 48 Q CA 2.096 57.955 55.803 0.094 0.000 0.856 48 Q CB -0.417 28.354 28.738 0.056 0.000 0.902 48 Q HN 0.590 nan 8.270 nan 0.000 0.425 49 S N 0.418 116.160 115.700 0.069 0.000 2.423 49 S HA -0.071 4.951 4.470 0.921 0.000 0.231 49 S C 1.930 176.565 174.600 0.057 0.000 1.014 49 S CA 0.520 58.752 58.200 0.054 0.000 0.965 49 S CB -0.321 62.908 63.200 0.049 0.000 0.785 49 S HN 0.292 nan 8.310 nan 0.000 0.495 50 L N 1.238 122.506 121.223 0.076 0.000 2.093 50 L HA -0.054 4.839 4.340 0.921 0.000 0.208 50 L C 2.621 179.516 176.870 0.042 0.000 1.085 50 L CA 1.609 56.486 54.840 0.062 0.000 0.755 50 L CB -0.953 41.150 42.059 0.074 0.000 0.904 50 L HN 0.461 nan 8.230 nan 0.000 0.435 51 T N -2.389 112.190 114.554 0.042 0.000 3.057 51 T HA 0.007 4.909 4.350 0.921 0.000 0.254 51 T C 1.505 176.220 174.700 0.024 0.000 1.094 51 T CA 0.527 62.644 62.100 0.028 0.000 1.088 51 T CB 0.146 69.029 68.868 0.025 0.000 0.934 51 T HN 0.214 nan 8.240 nan 0.000 0.497 52 N N -0.184 118.533 118.700 0.028 0.000 2.631 52 N HA 0.021 5.313 4.740 0.921 0.000 0.255 52 N C 1.120 176.643 175.510 0.022 0.000 1.037 52 N CA 1.073 54.136 53.050 0.023 0.000 0.919 52 N CB 0.466 38.967 38.487 0.022 0.000 1.708 52 N HN 0.117 nan 8.380 nan 0.000 0.530 53 Q N -0.272 119.544 119.800 0.026 0.000 3.582 53 Q HA -0.245 4.648 4.340 0.921 0.000 0.212 53 Q C 1.290 177.302 176.000 0.020 0.000 2.682 53 Q CA 2.802 58.619 55.803 0.024 0.000 0.372 53 Q CB -2.118 26.634 28.738 0.022 0.000 0.312 53 Q HN 0.410 nan 8.270 nan 0.000 0.562 54 S N 0.153 115.863 115.700 0.017 0.000 2.469 54 S HA 0.188 5.210 4.470 0.921 0.000 0.238 54 S C 2.031 176.639 174.600 0.013 0.000 0.998 54 S CA 2.318 60.527 58.200 0.014 0.000 0.957 54 S CB -0.901 62.307 63.200 0.012 0.000 0.764 54 S HN 1.124 nan 8.310 nan 0.000 0.514 55 V N 0.716 120.639 119.914 0.015 0.000 2.490 55 V HA -0.008 4.664 4.120 0.921 0.000 0.250 55 V C 2.338 178.437 176.094 0.008 0.000 1.061 55 V CA 1.834 64.141 62.300 0.011 0.000 1.064 55 V CB -0.597 31.234 31.823 0.014 0.000 0.670 55 V HN 0.604 nan 8.190 nan 0.000 0.461 56 L N -0.033 121.197 121.223 0.011 0.000 2.027 56 L HA 0.259 5.151 4.340 0.921 0.000 0.206 56 L C 2.056 178.932 176.870 0.010 0.000 1.074 56 L CA 1.124 55.970 54.840 0.011 0.000 0.745 56 L CB -1.006 41.065 42.059 0.020 0.000 0.898 56 L HN 0.663 nan 8.230 nan 0.000 0.433 57 G N 0.314 109.121 108.800 0.012 0.000 2.622 57 G HA2 -0.530 3.982 3.960 0.921 0.000 0.307 57 G HA3 -0.530 3.982 3.960 0.921 0.000 0.307 57 G C 0.640 175.548 174.900 0.013 0.000 1.226 57 G CA 0.765 45.871 45.100 0.011 0.000 0.997 57 G HN 0.373 nan 8.290 nan 0.000 0.551 58 D N 0.581 120.988 120.400 0.011 0.000 2.363 58 D HA 0.390 5.583 4.640 0.921 0.000 0.220 58 D C 1.324 177.633 176.300 0.017 0.000 0.994 58 D CA 1.835 55.842 54.000 0.013 0.000 0.890 58 D CB 0.050 40.856 40.800 0.010 0.000 0.906 58 D HN 0.697 nan 8.370 nan 0.000 0.530 59 E N -0.067 120.143 120.200 0.016 0.000 3.037 59 E HA 0.222 5.125 4.350 0.921 0.000 0.220 59 E C -1.819 174.800 176.600 0.031 0.000 1.142 59 E CA -1.700 54.713 56.400 0.021 0.000 0.888 59 E CB 1.840 31.542 29.700 0.003 0.000 1.329 59 E HN 0.125 nan 8.360 nan 0.000 0.409 60 P HA -0.115 nan 4.420 nan 0.000 0.222 60 P C -0.079 177.292 177.300 0.118 0.000 1.153 60 P CA 0.595 63.733 63.100 0.063 0.000 0.798 60 P CB 0.097 31.827 31.700 0.050 0.000 0.796 61 H N 0.979 120.052 119.070 0.005 0.000 2.878 61 H HA 0.254 5.364 4.556 0.922 0.000 0.290 61 H C -0.194 175.133 175.328 -0.002 0.000 1.065 61 H CA -0.591 55.464 56.048 0.012 0.000 1.477 61 H CB 0.059 29.829 29.762 0.013 0.000 1.484 61 H HN -0.036 nan 8.280 nan 0.000 0.504 62 L N 7.351 128.616 121.223 0.071 0.000 2.268 62 L HA 0.327 5.220 4.340 0.921 0.000 0.289 62 L C -0.302 176.435 176.870 -0.221 0.000 1.064 62 L CA -0.337 54.430 54.840 -0.122 0.000 0.824 62 L CB 0.242 42.259 42.059 -0.070 0.000 1.202 62 L HN 0.693 nan 8.230 nan 0.000 0.433 63 R N 3.132 123.414 120.500 -0.364 0.000 2.734 63 R HA 0.783 5.675 4.340 0.921 0.000 0.271 63 R C -1.412 174.763 176.300 -0.207 0.000 1.021 63 R CA -0.824 55.087 56.100 -0.316 0.000 0.893 63 R CB 1.458 31.384 30.300 -0.623 0.000 1.244 63 R HN 0.304 nan 8.270 nan 0.000 0.464 64 I N 1.027 121.530 120.570 -0.111 0.000 2.433 64 I HA 0.535 5.257 4.170 0.921 0.000 0.292 64 I C -0.249 175.841 176.117 -0.044 0.000 1.001 64 I CA -0.957 60.298 61.300 -0.075 0.000 1.119 64 I CB 2.031 40.006 38.000 -0.041 0.000 1.289 64 I HN 0.378 nan 8.210 nan 0.000 0.438 65 R N 4.951 125.428 120.500 -0.038 0.000 2.494 65 R HA 0.679 5.572 4.340 0.921 0.000 0.305 65 R C -1.323 174.979 176.300 0.003 0.000 0.959 65 R CA -0.857 55.235 56.100 -0.013 0.000 0.864 65 R CB 2.606 32.897 30.300 -0.015 0.000 1.159 65 R HN 0.325 nan 8.270 nan 0.000 0.446 66 V N 5.452 125.376 119.914 0.017 0.000 2.384 66 V HA 0.439 5.112 4.120 0.921 0.000 0.287 66 V C -0.241 175.876 176.094 0.037 0.000 1.020 66 V CA -0.610 61.709 62.300 0.031 0.000 0.850 66 V CB 1.450 33.296 31.823 0.039 0.000 0.987 66 V HN 0.617 nan 8.190 nan 0.000 0.436 67 I N 7.716 128.312 120.570 0.042 0.000 2.466 67 I HA 0.384 5.107 4.170 0.921 0.000 0.279 67 I C -2.470 173.677 176.117 0.049 0.000 1.033 67 I CA -1.675 59.649 61.300 0.040 0.000 1.123 67 I CB 2.210 40.229 38.000 0.032 0.000 1.237 67 I HN 0.430 nan 8.210 nan 0.000 0.460 68 P HA 0.190 nan 4.420 nan 0.000 0.284 68 P C -1.062 176.263 177.300 0.042 0.000 1.253 68 P CA -0.154 62.979 63.100 0.054 0.000 0.800 68 P CB 1.611 33.346 31.700 0.058 0.000 0.961 69 D N 2.418 122.842 120.400 0.040 0.000 2.420 69 D HA 0.167 5.359 4.640 0.921 0.000 0.255 69 D C 0.929 177.249 176.300 0.032 0.000 1.185 69 D CA -0.520 53.501 54.000 0.036 0.000 0.904 69 D CB 0.670 41.494 40.800 0.041 0.000 1.102 69 D HN 0.124 nan 8.370 nan 0.000 0.534 70 R N 1.817 122.333 120.500 0.027 0.000 2.237 70 R HA -0.004 4.889 4.340 0.921 0.000 0.219 70 R C 1.624 177.938 176.300 0.023 0.000 1.080 70 R CA 0.538 56.651 56.100 0.021 0.000 0.995 70 R CB 0.335 30.645 30.300 0.017 0.000 0.875 70 R HN 0.282 nan 8.270 nan 0.000 0.462 71 V N 1.152 121.083 119.914 0.028 0.000 2.346 71 V HA -0.127 4.545 4.120 0.921 0.000 0.244 71 V C 1.427 177.546 176.094 0.041 0.000 1.037 71 V CA 1.477 63.795 62.300 0.030 0.000 1.029 71 V CB -0.206 31.634 31.823 0.027 0.000 0.663 71 V HN 0.323 nan 8.190 nan 0.000 0.454 72 N N -0.164 118.566 118.700 0.051 0.000 2.280 72 N HA 0.034 5.327 4.740 0.921 0.000 0.192 72 N C -0.087 175.488 175.510 0.108 0.000 1.109 72 N CA 0.065 53.162 53.050 0.078 0.000 0.855 72 N CB 0.352 38.884 38.487 0.076 0.000 0.974 72 N HN 0.271 nan 8.380 nan 0.000 0.482 73 K N 0.592 121.025 120.400 0.055 0.000 3.162 73 K HA -0.118 4.754 4.320 0.921 0.000 0.268 73 K C -0.163 176.426 176.600 -0.019 0.000 1.062 73 K CA 0.576 56.864 56.287 0.002 0.000 0.769 73 K CB -2.714 29.763 32.500 -0.038 0.000 1.274 73 K HN 0.472 nan 8.250 nan 0.000 0.478 74 T N -2.357 112.216 114.554 0.032 0.000 2.908 74 T HA 0.738 5.640 4.350 0.921 0.000 0.290 74 T C -0.399 174.320 174.700 0.030 0.000 1.034 74 T CA -1.159 60.963 62.100 0.036 0.000 1.010 74 T CB 2.443 71.359 68.868 0.080 0.000 1.068 74 T HN 0.167 nan 8.240 nan 0.000 0.481 75 L N 1.800 123.037 121.223 0.022 0.000 2.356 75 L HA 0.721 5.613 4.340 0.921 0.000 0.277 75 L C -0.592 176.306 176.870 0.046 0.000 0.996 75 L CA -0.059 54.811 54.840 0.051 0.000 0.822 75 L CB 2.083 44.192 42.059 0.083 0.000 1.256 75 L HN 0.958 nan 8.230 nan 0.000 0.413 76 T N 4.271 118.856 114.554 0.053 0.000 2.823 76 T HA 0.668 5.570 4.350 0.921 0.000 0.279 76 T C -0.860 173.867 174.700 0.044 0.000 0.998 76 T CA -0.418 61.708 62.100 0.044 0.000 0.994 76 T CB 1.630 70.521 68.868 0.038 0.000 0.960 76 T HN 0.353 nan 8.240 nan 0.000 0.448 77 V N 4.237 124.172 119.914 0.035 0.000 2.378 77 V HA 0.474 5.147 4.120 0.921 0.000 0.288 77 V C -0.020 176.075 176.094 0.002 0.000 1.016 77 V CA -0.849 61.462 62.300 0.019 0.000 0.840 77 V CB 1.074 32.906 31.823 0.016 0.000 0.994 77 V HN 0.972 nan 8.190 nan 0.000 0.431 78 E N 3.103 123.296 120.200 -0.011 0.000 2.277 78 E HA 0.808 5.710 4.350 0.921 0.000 0.266 78 E C -1.599 174.968 176.600 -0.056 0.000 0.901 78 E CA -0.965 55.419 56.400 -0.027 0.000 0.782 78 E CB 2.846 32.535 29.700 -0.018 0.000 1.228 78 E HN 0.718 nan 8.360 nan 0.000 0.424 79 D N -0.497 119.857 120.400 -0.077 0.000 2.552 79 D HA 0.255 5.448 4.640 0.921 0.000 0.239 79 D C -0.656 175.570 176.300 -0.123 0.000 1.139 79 D CA -0.954 52.975 54.000 -0.119 0.000 0.914 79 D CB 1.644 42.355 40.800 -0.148 0.000 1.461 79 D HN 0.333 nan 8.370 nan 0.000 0.462 80 S N -0.734 114.871 115.700 -0.159 0.000 2.526 80 S HA 0.496 5.519 4.470 0.921 0.000 0.247 80 S C 0.869 175.373 174.600 -0.160 0.000 1.076 80 S CA -0.601 57.517 58.200 -0.136 0.000 1.105 80 S CB -0.321 62.805 63.200 -0.122 0.000 0.793 80 S HN 0.690 nan 8.310 nan 0.000 0.458 81 G N 1.088 109.779 108.800 -0.182 0.000 2.525 81 G HA2 0.402 4.914 3.960 0.921 0.000 0.276 81 G HA3 0.402 4.914 3.960 0.921 0.000 0.276 81 G C 0.734 175.552 174.900 -0.137 0.000 1.388 81 G CA -0.645 44.336 45.100 -0.197 0.000 1.050 81 G HN 0.433 nan 8.290 nan 0.000 0.520 82 I N -0.249 120.242 120.570 -0.132 0.000 2.493 82 I HA 0.125 4.847 4.170 0.921 0.000 0.254 82 I C 1.469 177.542 176.117 -0.074 0.000 1.160 82 I CA 1.496 62.741 61.300 -0.091 0.000 1.445 82 I CB -0.529 37.420 38.000 -0.085 0.000 1.086 82 I HN 0.943 nan 8.210 nan 0.000 0.433 83 G N 0.987 109.734 108.800 -0.087 0.000 2.796 83 G HA2 -0.276 4.237 3.960 0.921 0.000 0.226 83 G HA3 -0.276 4.237 3.960 0.921 0.000 0.226 83 G C -0.493 174.362 174.900 -0.074 0.000 1.381 83 G CA -0.155 44.901 45.100 -0.074 0.000 0.867 83 G HN 0.274 nan 8.290 nan 0.000 0.552 84 M N 0.853 120.413 119.600 -0.066 0.000 2.457 84 M HA 0.489 5.522 4.480 0.921 0.000 0.300 84 M C 0.772 177.048 176.300 -0.041 0.000 1.141 84 M CA -0.343 54.911 55.300 -0.077 0.000 0.901 84 M CB 2.589 35.113 32.600 -0.127 0.000 1.687 84 M HN 1.096 nan 8.290 nan 0.000 0.449 85 T N -1.799 112.722 114.554 -0.055 0.000 2.788 85 T HA 0.273 5.176 4.350 0.921 0.000 0.280 85 T C 1.009 175.617 174.700 -0.154 0.000 0.984 85 T CA -0.578 61.484 62.100 -0.062 0.000 0.972 85 T CB 1.187 70.014 68.868 -0.069 0.000 1.039 85 T HN 0.832 nan 8.240 nan 0.000 0.530 86 K N 0.308 120.499 120.400 -0.349 0.000 2.059 86 K HA -0.196 4.676 4.320 0.921 0.000 0.212 86 K C 2.411 178.845 176.600 -0.277 0.000 1.050 86 K CA 1.653 57.612 56.287 -0.547 0.000 0.927 86 K CB -0.951 30.924 32.500 -1.042 0.000 0.714 86 K HN 0.732 nan 8.250 nan 0.000 0.447 87 A N 1.232 123.929 122.820 -0.205 0.000 1.930 87 A HA -0.167 4.706 4.320 0.921 0.000 0.217 87 A C 1.675 179.180 177.584 -0.132 0.000 1.175 87 A CA 1.872 53.826 52.037 -0.138 0.000 0.627 87 A CB -0.454 18.491 19.000 -0.091 0.000 0.815 87 A HN 0.409 nan 8.150 nan 0.000 0.443 88 D N 0.069 120.391 120.400 -0.131 0.000 2.144 88 D HA -0.108 5.084 4.640 0.921 0.000 0.199 88 D C 1.951 178.142 176.300 -0.182 0.000 0.984 88 D CA 0.882 54.801 54.000 -0.134 0.000 0.834 88 D CB -0.298 40.431 40.800 -0.119 0.000 0.955 88 D HN 0.444 nan 8.370 nan 0.000 0.465 89 L N 0.330 121.439 121.223 -0.190 0.000 1.970 89 L HA -0.190 4.703 4.340 0.921 0.000 0.212 89 L C 2.599 179.297 176.870 -0.286 0.000 1.071 89 L CA 0.871 55.560 54.840 -0.251 0.000 0.751 89 L CB -0.470 41.523 42.059 -0.111 0.000 0.889 89 L HN -0.051 nan 8.230 nan 0.000 0.432 90 V N -0.027 119.768 119.914 -0.199 0.000 2.255 90 V HA -0.332 4.341 4.120 0.921 0.000 0.247 90 V C 2.230 178.243 176.094 -0.135 0.000 1.051 90 V CA 2.261 64.449 62.300 -0.185 0.000 1.018 90 V CB -0.813 30.840 31.823 -0.283 0.000 0.641 90 V HN 0.492 nan 8.190 nan 0.000 0.445 91 N N 0.640 119.265 118.700 -0.125 0.000 2.036 91 N HA -0.187 5.106 4.740 0.921 0.000 0.195 91 N C 1.720 177.170 175.510 -0.100 0.000 1.037 91 N CA 2.010 55.009 53.050 -0.086 0.000 0.855 91 N CB -0.366 38.072 38.487 -0.081 0.000 1.033 91 N HN 0.474 nan 8.380 nan 0.000 0.423 92 N N -0.346 118.252 118.700 -0.169 0.000 2.106 92 N HA -0.063 5.230 4.740 0.921 0.000 0.188 92 N C 1.519 176.893 175.510 -0.227 0.000 1.029 92 N CA 0.924 53.851 53.050 -0.205 0.000 0.848 92 N CB -0.035 38.280 38.487 -0.288 0.000 1.007 92 N HN 0.268 nan 8.380 nan 0.000 0.423 93 L N -0.359 120.661 121.223 -0.337 0.000 2.375 93 L HA 0.126 5.018 4.340 0.921 0.000 0.215 93 L C 2.151 179.066 176.870 0.075 0.000 1.108 93 L CA 0.472 55.120 54.840 -0.320 0.000 0.830 93 L CB 0.049 41.589 42.059 -0.866 0.000 0.959 93 L HN 0.130 nan 8.230 nan 0.000 0.457 94 G N -1.471 107.348 108.800 0.031 0.000 2.805 94 G HA2 -0.032 4.481 3.960 0.921 0.000 0.214 94 G HA3 -0.032 4.481 3.960 0.921 0.000 0.214 94 G C 1.364 176.351 174.900 0.146 0.000 1.220 94 G CA 0.701 45.925 45.100 0.207 0.000 0.854 94 G HN 0.055 nan 8.290 nan 0.000 0.623 95 T N 2.011 116.613 114.554 0.079 0.000 2.639 95 T HA -0.045 4.858 4.350 0.921 0.000 0.261 95 T C 2.406 177.134 174.700 0.047 0.000 1.053 95 T CA 1.326 63.464 62.100 0.063 0.000 1.158 95 T CB -0.316 68.574 68.868 0.036 0.000 0.863 95 T HN 0.179 nan 8.240 nan 0.000 0.413 96 I N 1.547 122.129 120.570 0.020 0.000 2.756 96 I HA -0.031 4.691 4.170 0.921 0.000 0.262 96 I C 2.629 178.768 176.117 0.037 0.000 1.225 96 I CA 0.588 61.899 61.300 0.018 0.000 1.472 96 I CB -0.478 37.519 38.000 -0.005 0.000 1.094 96 I HN 0.161 nan 8.210 nan 0.000 0.454 97 A N 1.155 124.008 122.820 0.055 0.000 2.167 97 A HA -0.014 4.858 4.320 0.921 0.000 0.214 97 A C 2.673 180.301 177.584 0.072 0.000 1.151 97 A CA 1.289 53.377 52.037 0.084 0.000 0.735 97 A CB -0.684 18.405 19.000 0.149 0.000 0.802 97 A HN 0.416 nan 8.150 nan 0.000 0.467 98 R N 0.529 121.067 120.500 0.064 0.000 2.070 98 R HA -0.141 4.751 4.340 0.921 0.000 0.233 98 R C 2.570 178.898 176.300 0.046 0.000 1.137 98 R CA 2.397 58.527 56.100 0.051 0.000 0.945 98 R CB -1.835 28.499 30.300 0.057 0.000 0.845 98 R HN 0.938 nan 8.270 nan 0.000 0.430 99 S N -0.522 115.211 115.700 0.054 0.000 2.383 99 S HA 0.021 5.043 4.470 0.921 0.000 0.227 99 S C 2.471 177.125 174.600 0.090 0.000 1.026 99 S CA 1.105 59.341 58.200 0.060 0.000 0.981 99 S CB -0.801 62.433 63.200 0.058 0.000 0.818 99 S HN 0.759 nan 8.310 nan 0.000 0.472 100 G N 1.482 110.349 108.800 0.112 0.000 2.446 100 G HA2 -0.171 4.341 3.960 0.921 0.000 0.217 100 G HA3 -0.171 4.341 3.960 0.921 0.000 0.217 100 G C 1.496 176.484 174.900 0.146 0.000 1.168 100 G CA 1.500 46.708 45.100 0.180 0.000 0.771 100 G HN 0.537 nan 8.290 nan 0.000 0.551 101 T N 0.237 114.842 114.554 0.085 0.000 2.708 101 T HA -0.093 4.810 4.350 0.921 0.000 0.266 101 T C 2.233 176.936 174.700 0.005 0.000 1.037 101 T CA 1.624 63.755 62.100 0.052 0.000 1.146 101 T CB -0.165 68.694 68.868 -0.016 0.000 0.865 101 T HN 0.407 nan 8.240 nan 0.000 0.435 102 K N 0.818 121.214 120.400 -0.007 0.000 2.009 102 K HA -0.127 4.745 4.320 0.921 0.000 0.210 102 K C 2.552 179.108 176.600 -0.073 0.000 1.049 102 K CA 1.759 58.025 56.287 -0.035 0.000 0.929 102 K CB -0.239 32.257 32.500 -0.006 0.000 0.714 102 K HN 0.160 nan 8.250 nan 0.000 0.440 103 S N 0.444 116.122 115.700 -0.037 0.000 2.370 103 S HA -0.153 4.869 4.470 0.921 0.000 0.226 103 S C 1.546 175.863 174.600 -0.473 0.000 1.033 103 S CA 1.284 59.434 58.200 -0.082 0.000 1.011 103 S CB -0.491 62.817 63.200 0.181 0.000 0.852 103 S HN 0.389 nan 8.310 nan 0.000 0.457 104 F N 2.392 121.846 119.950 -0.827 0.000 2.069 104 F HA -0.089 4.984 4.527 0.910 0.000 0.298 104 F C 2.121 177.576 175.800 -0.576 0.000 1.113 104 F CA 1.410 58.733 58.000 -1.128 0.000 1.214 104 F CB -0.642 37.984 39.000 -0.623 0.000 0.978 104 F HN 0.127 nan 8.300 nan 0.000 0.474 105 M N -0.109 119.195 119.600 -0.493 0.000 2.159 105 M HA -0.204 4.828 4.480 0.921 0.000 0.263 105 M C 2.044 178.131 176.300 -0.356 0.000 1.063 105 M CA 1.864 56.876 55.300 -0.479 0.000 1.110 105 M CB -0.605 31.825 32.600 -0.283 0.000 1.374 105 M HN 0.179 nan 8.290 nan 0.000 0.411 106 E N 0.496 120.538 120.200 -0.262 0.000 2.110 106 E HA -0.170 4.732 4.350 0.921 0.000 0.193 106 E C 2.101 178.593 176.600 -0.179 0.000 0.988 106 E CA 1.288 57.583 56.400 -0.175 0.000 0.804 106 E CB -0.170 29.468 29.700 -0.104 0.000 0.745 106 E HN 0.522 nan 8.360 nan 0.000 0.458 107 A N 1.081 123.750 122.820 -0.252 0.000 1.898 107 A HA -0.136 4.736 4.320 0.921 0.000 0.216 107 A C 2.173 179.648 177.584 -0.181 0.000 1.181 107 A CA 0.906 52.852 52.037 -0.151 0.000 0.620 107 A CB -0.557 18.388 19.000 -0.090 0.000 0.819 107 A HN 0.126 nan 8.150 nan 0.000 0.442 108 L N -0.409 120.599 121.223 -0.358 0.000 2.042 108 L HA -0.187 4.706 4.340 0.921 0.000 0.210 108 L C 2.533 179.292 176.870 -0.184 0.000 1.076 108 L CA 1.298 55.947 54.840 -0.318 0.000 0.749 108 L CB -0.601 41.149 42.059 -0.514 0.000 0.893 108 L HN 0.363 nan 8.230 nan 0.000 0.432 109 E N 0.353 120.448 120.200 -0.174 0.000 2.204 109 E HA -0.133 4.769 4.350 0.921 0.000 0.194 109 E C 1.821 178.380 176.600 -0.068 0.000 0.989 109 E CA 1.217 57.552 56.400 -0.108 0.000 0.824 109 E CB -0.078 29.561 29.700 -0.101 0.000 0.756 109 E HN 0.441 nan 8.360 nan 0.000 0.477 110 A N -0.084 122.698 122.820 -0.064 0.000 2.370 110 A HA 0.428 5.300 4.320 0.921 0.000 0.238 110 A C 1.367 178.943 177.584 -0.012 0.000 1.289 110 A CA 0.682 52.702 52.037 -0.029 0.000 0.885 110 A CB -0.160 18.830 19.000 -0.015 0.000 0.961 110 A HN 0.222 nan 8.150 nan 0.000 0.499 111 G N -1.741 107.048 108.800 -0.019 0.000 2.159 111 G HA2 -0.033 4.480 3.960 0.921 0.000 0.227 111 G HA3 -0.033 4.480 3.960 0.921 0.000 0.227 111 G C 0.747 175.657 174.900 0.018 0.000 0.986 111 G CA 0.145 45.247 45.100 0.003 0.000 0.651 111 G HN 1.319 nan 8.290 nan 0.000 0.523 112 G N -0.613 108.190 108.800 0.005 0.000 2.653 112 G HA2 0.486 4.998 3.960 0.921 0.000 0.265 112 G HA3 0.486 4.998 3.960 0.921 0.000 0.265 112 G C -0.387 174.537 174.900 0.040 0.000 1.237 112 G CA 0.585 45.711 45.100 0.043 0.000 0.946 112 G HN 0.509 nan 8.290 nan 0.000 0.522 113 D N -1.322 119.135 120.400 0.096 0.000 2.527 113 D HA 0.362 5.554 4.640 0.921 0.000 0.233 113 D C 1.237 177.596 176.300 0.097 0.000 1.063 113 D CA -0.825 53.233 54.000 0.096 0.000 0.880 113 D CB 1.869 42.757 40.800 0.148 0.000 1.457 113 D HN 0.147 nan 8.370 nan 0.000 0.475 114 M N 1.899 121.432 119.600 -0.113 0.000 2.202 114 M HA -0.127 4.906 4.480 0.921 0.000 0.262 114 M C 1.622 177.873 176.300 -0.081 0.000 1.063 114 M CA 1.857 57.049 55.300 -0.179 0.000 1.097 114 M CB -0.372 31.641 32.600 -0.978 0.000 1.382 114 M HN 0.464 nan 8.290 nan 0.000 0.413 115 S N -1.024 114.649 115.700 -0.046 0.000 2.500 115 S HA -0.129 4.893 4.470 0.921 0.000 0.239 115 S C 1.700 176.336 174.600 0.060 0.000 0.989 115 S CA 1.118 59.354 58.200 0.060 0.000 0.951 115 S CB -0.803 62.491 63.200 0.157 0.000 0.759 115 S HN 0.645 nan 8.310 nan 0.000 0.523 116 M N 0.487 120.167 119.600 0.132 0.000 2.556 116 M HA 0.322 5.355 4.480 0.921 0.000 0.245 116 M C 1.817 178.187 176.300 0.117 0.000 1.128 116 M CA 0.202 55.607 55.300 0.175 0.000 1.069 116 M CB -0.356 32.459 32.600 0.357 0.000 1.469 116 M HN 0.350 nan 8.290 nan 0.000 0.494 117 I N 0.590 121.069 120.570 -0.152 0.000 2.185 117 I HA -0.280 4.442 4.170 0.921 0.000 0.246 117 I C 2.161 178.118 176.117 -0.267 0.000 1.088 117 I CA 1.845 62.732 61.300 -0.689 0.000 1.347 117 I CB -0.240 37.287 38.000 -0.788 0.000 1.041 117 I HN 0.353 nan 8.210 nan 0.000 0.415 118 G N -0.517 108.191 108.800 -0.153 0.000 2.462 118 G HA2 -0.276 4.236 3.960 0.921 0.000 0.220 118 G HA3 -0.276 4.236 3.960 0.921 0.000 0.220 118 G C 1.454 176.278 174.900 -0.126 0.000 1.121 118 G CA 0.629 45.661 45.100 -0.113 0.000 0.758 118 G HN 0.542 nan 8.290 nan 0.000 0.559 119 Q N -0.824 118.869 119.800 -0.178 0.000 2.291 119 Q HA -0.032 4.860 4.340 0.921 0.000 0.206 119 Q C 1.402 177.068 176.000 -0.557 0.000 0.976 119 Q CA 0.849 56.417 55.803 -0.392 0.000 0.875 119 Q CB -0.130 28.252 28.738 -0.592 0.000 0.927 119 Q HN 0.650 nan 8.270 nan 0.000 0.450 120 F N -1.322 118.576 119.950 -0.086 0.000 2.695 120 F HA 0.298 5.376 4.527 0.919 0.000 0.303 120 F C 1.417 177.184 175.800 -0.054 0.000 1.091 120 F CA 0.332 58.302 58.000 -0.051 0.000 1.300 120 F CB 0.693 39.681 39.000 -0.020 0.000 1.071 120 F HN 0.055 nan 8.300 nan 0.000 0.578 121 G N 0.810 109.623 108.800 0.022 0.000 2.155 121 G HA2 -0.296 4.217 3.960 0.921 0.000 0.257 121 G HA3 -0.296 4.217 3.960 0.921 0.000 0.257 121 G C 0.652 175.574 174.900 0.037 0.000 0.983 121 G CA 0.588 45.694 45.100 0.010 0.000 0.676 121 G HN 0.615 nan 8.290 nan 0.000 0.528 122 V N -2.418 117.523 119.914 0.045 0.000 3.085 122 V HA 0.689 5.362 4.120 0.921 0.000 0.345 122 V C 1.933 178.078 176.094 0.085 0.000 1.397 122 V CA 1.014 63.384 62.300 0.118 0.000 1.165 122 V CB 0.068 31.984 31.823 0.155 0.000 1.153 122 V HN 0.788 nan 8.190 nan 0.000 0.495 123 G N 0.693 109.488 108.800 -0.009 0.000 2.479 123 G HA2 -0.301 4.211 3.960 0.921 0.000 0.220 123 G HA3 -0.301 4.211 3.960 0.921 0.000 0.220 123 G C 1.136 176.029 174.900 -0.011 0.000 1.115 123 G CA 1.220 46.291 45.100 -0.048 0.000 0.757 123 G HN 0.631 nan 8.290 nan 0.000 0.560 124 F N 0.846 120.713 119.950 -0.138 0.000 2.115 124 F HA -0.195 4.788 4.527 0.760 0.000 0.300 124 F C 2.245 177.907 175.800 -0.229 0.000 1.092 124 F CA 1.397 59.248 58.000 -0.247 0.000 1.245 124 F CB -0.227 38.511 39.000 -0.436 0.000 0.995 124 F HN 0.212 nan 8.300 nan 0.000 0.481 125 Y N 0.618 120.920 120.300 0.002 0.000 2.574 125 Y HA -0.141 4.491 4.550 0.137 0.000 0.294 125 Y C 2.839 178.728 175.900 -0.020 0.000 1.142 125 Y CA 1.065 59.177 58.100 0.020 0.000 1.314 125 Y CB -1.109 37.423 38.460 0.119 0.000 0.991 125 Y HN 0.256 nan 8.280 nan 0.000 0.555 126 S N -0.344 115.366 115.700 0.017 0.000 2.465 126 S HA -0.235 4.788 4.470 0.921 0.000 0.241 126 S C 2.251 176.821 174.600 -0.050 0.000 1.000 126 S CA 0.697 58.904 58.200 0.012 0.000 0.964 126 S CB -0.604 62.598 63.200 0.003 0.000 0.763 126 S HN 0.386 nan 8.310 nan 0.000 0.512 127 A N 0.887 123.555 122.820 -0.253 0.000 1.948 127 A HA -0.056 4.816 4.320 0.921 0.000 0.220 127 A C 1.835 179.149 177.584 -0.449 0.000 1.177 127 A CA 1.456 53.225 52.037 -0.447 0.000 0.636 127 A CB -1.185 17.353 19.000 -0.769 0.000 0.815 127 A HN 0.679 nan 8.150 nan 0.000 0.449 128 Y N 0.054 120.250 120.300 -0.173 0.000 2.616 128 Y HA 0.017 5.177 4.550 1.016 0.000 0.296 128 Y C 1.912 177.757 175.900 -0.091 0.000 1.154 128 Y CA 0.530 58.574 58.100 -0.093 0.000 1.325 128 Y CB -0.451 38.006 38.460 -0.005 0.000 1.007 128 Y HN 0.219 nan 8.280 nan 0.000 0.542 129 L N -0.694 120.528 121.223 -0.003 0.000 2.079 129 L HA -0.185 4.707 4.340 0.921 0.000 0.210 129 L C 1.952 178.770 176.870 -0.087 0.000 1.081 129 L CA 1.541 56.379 54.840 -0.004 0.000 0.752 129 L CB -0.490 41.600 42.059 0.052 0.000 0.896 129 L HN 0.288 nan 8.230 nan 0.000 0.433 130 V N -5.189 114.558 119.914 -0.277 0.000 3.556 130 V HA 0.524 5.196 4.120 0.921 0.000 0.287 130 V C 0.567 176.490 176.094 -0.285 0.000 1.422 130 V CA -0.007 62.098 62.300 -0.325 0.000 1.038 130 V CB 0.030 31.430 31.823 -0.705 0.000 0.850 130 V HN 0.130 nan 8.190 nan 0.000 0.437 131 A N 1.487 124.138 122.820 -0.280 0.000 2.365 131 A HA 0.724 5.596 4.320 0.921 0.000 0.318 131 A C 0.193 177.745 177.584 -0.053 0.000 1.091 131 A CA 0.176 52.078 52.037 -0.224 0.000 0.763 131 A CB 1.549 20.338 19.000 -0.351 0.000 1.248 131 A HN 0.399 nan 8.150 nan 0.000 0.442 132 D N 0.272 120.705 120.400 0.055 0.000 2.360 132 D HA 0.160 5.352 4.640 0.921 0.000 0.210 132 D C 0.514 176.961 176.300 0.245 0.000 1.047 132 D CA 0.244 54.353 54.000 0.182 0.000 0.854 132 D CB 0.260 41.161 40.800 0.167 0.000 0.936 132 D HN 0.480 nan 8.370 nan 0.000 0.514 133 R N -0.109 120.493 120.500 0.170 0.000 2.561 133 R HA 0.542 5.434 4.340 0.921 0.000 0.266 133 R C -2.328 174.009 176.300 0.062 0.000 1.091 133 R CA -0.704 55.506 56.100 0.183 0.000 0.927 133 R CB 1.835 32.221 30.300 0.144 0.000 1.240 133 R HN -0.080 nan 8.270 nan 0.000 0.449 134 V N 2.820 122.805 119.914 0.119 0.000 2.588 134 V HA 0.541 5.214 4.120 0.921 0.000 0.304 134 V C -0.646 175.649 176.094 0.334 0.000 1.042 134 V CA -0.639 61.719 62.300 0.097 0.000 0.877 134 V CB 2.293 34.047 31.823 -0.115 0.000 0.996 134 V HN 0.851 nan 8.190 nan 0.000 0.425 135 T N 3.753 118.464 114.554 0.262 0.000 2.824 135 T HA 0.625 5.527 4.350 0.921 0.000 0.282 135 T C -0.602 174.275 174.700 0.295 0.000 0.993 135 T CA -0.475 61.806 62.100 0.302 0.000 0.967 135 T CB 1.762 70.737 68.868 0.177 0.000 0.960 135 T HN 0.347 nan 8.240 nan 0.000 0.441 136 V N 3.899 124.034 119.914 0.368 0.000 2.349 136 V HA 0.380 5.052 4.120 0.921 0.000 0.284 136 V C -0.209 175.985 176.094 0.167 0.000 1.014 136 V CA -0.788 61.635 62.300 0.204 0.000 0.826 136 V CB 1.463 33.309 31.823 0.039 0.000 1.009 136 V HN 0.745 nan 8.190 nan 0.000 0.431 137 V N 3.824 123.802 119.914 0.106 0.000 2.407 137 V HA 0.644 5.317 4.120 0.921 0.000 0.278 137 V C 0.258 176.382 176.094 0.051 0.000 1.037 137 V CA 0.015 62.368 62.300 0.089 0.000 0.900 137 V CB 1.575 33.439 31.823 0.068 0.000 0.983 137 V HN 0.825 nan 8.190 nan 0.000 0.459 138 S N 3.552 119.290 115.700 0.063 0.000 2.549 138 S HA 0.793 5.816 4.470 0.921 0.000 0.280 138 S C -1.077 173.554 174.600 0.051 0.000 1.109 138 S CA -0.769 57.448 58.200 0.029 0.000 0.905 138 S CB 1.681 64.875 63.200 -0.010 0.000 1.081 138 S HN 0.773 nan 8.310 nan 0.000 0.477 139 K N 3.096 123.509 120.400 0.022 0.000 2.637 139 K HA 0.419 5.291 4.320 0.921 0.000 0.248 139 K C -1.190 175.415 176.600 0.009 0.000 0.971 139 K CA -0.518 55.787 56.287 0.031 0.000 0.858 139 K CB 0.953 33.464 32.500 0.020 0.000 1.170 139 K HN 0.592 nan 8.250 nan 0.000 0.443 140 N N 2.946 121.658 118.700 0.019 0.000 2.466 140 N HA 0.204 5.496 4.740 0.921 0.000 0.294 140 N C -0.045 175.472 175.510 0.012 0.000 1.129 140 N CA -0.314 52.737 53.050 0.002 0.000 0.931 140 N CB 1.278 39.762 38.487 -0.006 0.000 1.193 140 N HN 0.549 nan 8.380 nan 0.000 0.500 141 N N 0.957 119.659 118.700 0.003 0.000 2.348 141 N HA -0.104 5.188 4.740 0.921 0.000 0.185 141 N C 0.069 175.588 175.510 0.015 0.000 1.019 141 N CA 1.065 54.120 53.050 0.008 0.000 0.880 141 N CB 0.160 38.649 38.487 0.003 0.000 0.965 141 N HN 0.605 nan 8.380 nan 0.000 0.437 142 E N -0.100 120.110 120.200 0.016 0.000 2.465 142 E HA 0.141 5.043 4.350 0.921 0.000 0.195 142 E C -0.445 176.175 176.600 0.033 0.000 1.028 142 E CA 0.077 56.488 56.400 0.019 0.000 0.899 142 E CB 0.580 30.285 29.700 0.009 0.000 1.032 142 E HN 0.203 nan 8.360 nan 0.000 0.468 143 D N -0.143 120.289 120.400 0.053 0.000 2.665 143 D HA 0.138 5.330 4.640 0.921 0.000 0.287 143 D C -1.009 175.368 176.300 0.128 0.000 1.266 143 D CA -0.549 53.511 54.000 0.100 0.000 0.830 143 D CB 1.454 42.317 40.800 0.105 0.000 1.356 143 D HN -0.310 nan 8.370 nan 0.000 0.437 144 D N -0.056 120.461 120.400 0.195 0.000 2.371 144 D HA 0.447 5.640 4.640 0.921 0.000 0.242 144 D C -0.103 176.285 176.300 0.146 0.000 1.218 144 D CA -0.105 53.964 54.000 0.116 0.000 0.945 144 D CB 0.509 41.321 40.800 0.020 0.000 1.137 144 D HN 0.373 nan 8.370 nan 0.000 0.464 145 A N 0.838 123.662 122.820 0.007 0.000 2.440 145 A HA 0.319 5.192 4.320 0.921 0.000 0.251 145 A C -0.955 176.575 177.584 -0.090 0.000 1.089 145 A CA 0.182 52.231 52.037 0.021 0.000 0.779 145 A CB -0.136 18.856 19.000 -0.014 0.000 1.022 145 A HN 0.461 nan 8.150 nan 0.000 0.492 146 Y N -0.020 120.305 120.300 0.041 0.000 2.536 146 Y HA 0.524 5.624 4.550 0.918 0.000 0.347 146 Y C 0.504 176.457 175.900 0.089 0.000 1.000 146 Y CA -0.321 57.820 58.100 0.069 0.000 1.051 146 Y CB 2.767 41.273 38.460 0.078 0.000 1.259 146 Y HN 0.572 nan 8.280 nan 0.000 0.468 147 T N 2.082 116.788 114.554 0.252 0.000 2.809 147 T HA 0.162 5.064 4.350 0.921 0.000 0.284 147 T C -1.518 173.375 174.700 0.321 0.000 0.992 147 T CA -0.557 61.683 62.100 0.233 0.000 0.957 147 T CB 0.332 69.287 68.868 0.146 0.000 0.942 147 T HN 0.571 nan 8.240 nan 0.000 0.439 148 W N 3.333 124.705 121.300 0.121 0.000 2.469 148 W HA 0.625 5.608 4.660 0.538 0.000 0.320 148 W C -0.306 176.307 176.519 0.156 0.000 1.086 148 W CA -0.477 56.949 57.345 0.135 0.000 1.211 148 W CB 0.712 30.179 29.460 0.011 0.000 1.298 148 W HN 0.604 nan 8.180 nan 0.000 0.525 149 E N 4.103 124.201 120.200 -0.169 0.000 2.321 149 E HA 0.465 5.368 4.350 0.921 0.000 0.278 149 E C -1.772 174.521 176.600 -0.511 0.000 0.902 149 E CA -0.633 55.676 56.400 -0.152 0.000 0.758 149 E CB 2.130 31.842 29.700 0.019 0.000 1.213 149 E HN 0.275 nan 8.360 nan 0.000 0.426 150 S N 1.640 117.191 115.700 -0.247 0.000 2.533 150 S HA 0.353 5.376 4.470 0.921 0.000 0.271 150 S C -0.705 174.072 174.600 0.296 0.000 1.143 150 S CA -0.522 57.683 58.200 0.008 0.000 0.891 150 S CB 1.754 65.031 63.200 0.127 0.000 1.105 150 S HN 0.361 nan 8.310 nan 0.000 0.468 151 S N 2.477 118.318 115.700 0.235 0.000 2.582 151 S HA 0.482 5.505 4.470 0.921 0.000 0.234 151 S C 0.756 175.472 174.600 0.194 0.000 0.961 151 S CA 0.293 58.647 58.200 0.257 0.000 0.953 151 S CB 0.390 63.680 63.200 0.149 0.000 0.800 151 S HN 1.828 nan 8.310 nan 0.000 0.471 152 A N 0.601 123.507 122.820 0.143 0.000 2.914 152 A HA -0.136 4.737 4.320 0.921 0.000 0.280 152 A C 1.089 178.697 177.584 0.040 0.000 1.447 152 A CA 0.763 52.777 52.037 -0.037 0.000 0.759 152 A CB -1.869 16.964 19.000 -0.279 0.000 1.034 152 A HN 0.691 nan 8.150 nan 0.000 0.529 153 G N -1.850 107.026 108.800 0.126 0.000 3.502 153 G HA2 0.560 5.072 3.960 0.921 0.000 0.267 153 G HA3 0.560 5.072 3.960 0.921 0.000 0.267 153 G C 1.539 176.514 174.900 0.125 0.000 1.090 153 G CA 1.351 46.506 45.100 0.092 0.000 0.795 153 G HN 2.298 nan 8.290 nan 0.000 0.535 154 G N -0.376 108.569 108.800 0.241 0.000 2.195 154 G HA2 -0.127 4.386 3.960 0.921 0.000 0.224 154 G HA3 -0.127 4.386 3.960 0.921 0.000 0.224 154 G C 0.399 175.480 174.900 0.301 0.000 0.990 154 G CA 0.680 45.957 45.100 0.295 0.000 0.639 154 G HN 1.461 nan 8.290 nan 0.000 0.514 155 T N -1.048 113.623 114.554 0.194 0.000 2.906 155 T HA 0.807 5.709 4.350 0.921 0.000 0.295 155 T C -0.544 174.061 174.700 -0.159 0.000 1.075 155 T CA -0.349 61.677 62.100 -0.124 0.000 1.005 155 T CB 2.564 71.350 68.868 -0.136 0.000 1.136 155 T HN 1.515 nan 8.240 nan 0.000 0.498 156 F N -0.822 118.842 119.950 -0.478 0.000 2.603 156 F HA 0.845 5.935 4.527 0.939 0.000 0.317 156 F C -0.225 175.393 175.800 -0.303 0.000 1.066 156 F CA -1.086 56.590 58.000 -0.539 0.000 0.941 156 F CB 1.434 39.851 39.000 -0.971 0.000 1.291 156 F HN 0.840 nan 8.300 nan 0.000 0.472 157 T N -0.164 114.316 114.554 -0.122 0.000 2.888 157 T HA 0.787 5.690 4.350 0.921 0.000 0.284 157 T C -1.134 173.665 174.700 0.164 0.000 1.017 157 T CA -0.796 61.306 62.100 0.003 0.000 1.022 157 T CB 1.633 70.488 68.868 -0.022 0.000 1.013 157 T HN 0.697 nan 8.240 nan 0.000 0.465 158 V N 2.500 122.603 119.914 0.316 0.000 2.483 158 V HA 0.629 5.301 4.120 0.921 0.000 0.297 158 V C -0.279 176.019 176.094 0.340 0.000 1.027 158 V CA -0.620 61.913 62.300 0.387 0.000 0.855 158 V CB 1.866 33.971 31.823 0.470 0.000 0.995 158 V HN 1.191 nan 8.190 nan 0.000 0.424 159 T N 2.429 117.174 114.554 0.318 0.000 2.879 159 T HA 0.323 5.225 4.350 0.921 0.000 0.290 159 T C -0.037 174.712 174.700 0.081 0.000 0.993 159 T CA -0.553 61.664 62.100 0.195 0.000 0.975 159 T CB 1.573 70.499 68.868 0.096 0.000 0.981 159 T HN 0.821 nan 8.240 nan 0.000 0.439 160 S N 2.431 118.043 115.700 -0.147 0.000 2.525 160 S HA 0.387 5.410 4.470 0.921 0.000 0.285 160 S C 0.234 174.664 174.600 -0.284 0.000 1.283 160 S CA -0.488 57.325 58.200 -0.645 0.000 1.072 160 S CB -0.256 62.598 63.200 -0.577 0.000 0.867 160 S HN 0.869 nan 8.310 nan 0.000 0.492 161 T N 1.006 115.404 114.554 -0.261 0.000 3.160 161 T HA 0.466 5.368 4.350 0.921 0.000 0.344 161 T C -3.175 171.463 174.700 -0.104 0.000 0.981 161 T CA -1.575 60.455 62.100 -0.116 0.000 1.170 161 T CB 0.723 69.564 68.868 -0.044 0.000 1.016 161 T HN 0.408 nan 8.240 nan 0.000 0.492 162 P HA 0.312 nan 4.420 nan 0.000 0.265 162 P C -0.535 176.743 177.300 -0.036 0.000 1.193 162 P CA 0.268 63.330 63.100 -0.064 0.000 0.765 162 P CB 0.410 32.079 31.700 -0.051 0.000 0.823 163 D N 2.588 122.973 120.400 -0.024 0.000 2.365 163 D HA 0.076 5.268 4.640 0.921 0.000 0.235 163 D C 0.175 176.471 176.300 -0.006 0.000 1.368 163 D CA -0.325 53.669 54.000 -0.011 0.000 1.001 163 D CB 0.819 41.617 40.800 -0.004 0.000 1.364 163 D HN 0.214 nan 8.370 nan 0.000 0.577 164 C N 1.639 120.936 119.300 -0.005 0.000 2.448 164 C HA -0.031 4.981 4.460 0.921 0.000 0.280 164 C C 1.949 176.940 174.990 0.001 0.000 1.398 164 C CA 0.141 59.158 59.018 -0.002 0.000 1.774 164 C CB -0.349 27.391 27.740 -0.001 0.000 1.888 164 C HN 0.605 nan 8.230 nan 0.000 0.519 165 D N 0.375 120.776 120.400 0.002 0.000 2.269 165 D HA -0.007 5.185 4.640 0.921 0.000 0.208 165 D C 0.557 176.858 176.300 0.001 0.000 0.963 165 D CA 0.785 54.787 54.000 0.004 0.000 0.864 165 D CB -0.061 40.743 40.800 0.006 0.000 0.936 165 D HN 0.352 nan 8.370 nan 0.000 0.505 166 L N 1.496 122.719 121.223 0.000 0.000 2.360 166 L HA 0.155 5.048 4.340 0.921 0.000 0.265 166 L C 1.097 177.965 176.870 -0.003 0.000 1.066 166 L CA -0.256 54.582 54.840 -0.003 0.000 0.929 166 L CB 0.566 42.625 42.059 0.000 0.000 1.306 166 L HN -0.315 nan 8.230 nan 0.000 0.434 167 K N 2.422 122.819 120.400 -0.005 0.000 2.148 167 K HA 0.022 4.894 4.320 0.921 0.000 0.204 167 K C 0.535 177.131 176.600 -0.006 0.000 1.050 167 K CA 0.770 57.055 56.287 -0.003 0.000 0.942 167 K CB 0.211 32.711 32.500 -0.000 0.000 0.724 167 K HN 0.447 nan 8.250 nan 0.000 0.446 168 R N -1.117 119.374 120.500 -0.015 0.000 2.633 168 R HA 0.285 5.177 4.340 0.921 0.000 0.255 168 R C -1.161 175.114 176.300 -0.040 0.000 1.106 168 R CA 0.295 56.381 56.100 -0.023 0.000 0.959 168 R CB 1.447 31.732 30.300 -0.025 0.000 1.259 168 R HN 0.308 nan 8.270 nan 0.000 0.453 169 G N 0.954 109.727 108.800 -0.045 0.000 2.342 169 G HA2 -0.068 4.445 3.960 0.921 0.000 0.220 169 G HA3 -0.068 4.445 3.960 0.921 0.000 0.220 169 G C -1.477 173.392 174.900 -0.052 0.000 1.243 169 G CA -0.380 44.681 45.100 -0.065 0.000 1.083 169 G HN 0.585 nan 8.290 nan 0.000 0.500 170 T N 0.384 114.902 114.554 -0.060 0.000 2.921 170 T HA 0.666 5.568 4.350 0.921 0.000 0.297 170 T C -0.283 174.399 174.700 -0.030 0.000 1.013 170 T CA -0.576 61.495 62.100 -0.049 0.000 0.990 170 T CB 1.966 70.788 68.868 -0.078 0.000 1.023 170 T HN 0.713 nan 8.240 nan 0.000 0.447 171 R N 3.570 124.067 120.500 -0.004 0.000 2.337 171 R HA 0.558 5.451 4.340 0.921 0.000 0.319 171 R C -1.057 175.266 176.300 0.038 0.000 0.954 171 R CA -0.591 55.517 56.100 0.013 0.000 0.840 171 R CB 0.449 30.761 30.300 0.021 0.000 1.164 171 R HN 0.622 nan 8.270 nan 0.000 0.472 172 I N 5.427 126.021 120.570 0.041 0.000 2.312 172 I HA 0.239 4.962 4.170 0.921 0.000 0.290 172 I C -0.406 175.742 176.117 0.052 0.000 1.008 172 I CA -0.973 60.368 61.300 0.069 0.000 1.226 172 I CB 1.861 39.910 38.000 0.082 0.000 1.371 172 I HN 0.251 nan 8.210 nan 0.000 0.468 173 V N 7.752 127.706 119.914 0.068 0.000 2.328 173 V HA 0.305 4.977 4.120 0.921 0.000 0.278 173 V C -0.137 175.976 176.094 0.032 0.000 1.021 173 V CA -0.556 61.777 62.300 0.054 0.000 0.838 173 V CB 1.415 33.281 31.823 0.071 0.000 0.999 173 V HN 0.403 nan 8.190 nan 0.000 0.447 174 L N 4.998 126.215 121.223 -0.010 0.000 2.255 174 L HA 0.389 5.281 4.340 0.921 0.000 0.289 174 L C 0.377 177.235 176.870 -0.019 0.000 1.046 174 L CA 0.015 54.807 54.840 -0.079 0.000 0.816 174 L CB 0.527 42.476 42.059 -0.183 0.000 1.197 174 L HN 0.611 nan 8.230 nan 0.000 0.427 175 H N 5.152 124.182 119.070 -0.067 0.000 2.864 175 H HA 0.276 5.381 4.556 0.914 0.000 0.281 175 H C -0.580 174.711 175.328 -0.061 0.000 1.093 175 H CA -0.578 55.447 56.048 -0.038 0.000 1.453 175 H CB 0.645 30.403 29.762 -0.006 0.000 1.462 175 H HN 0.476 nan 8.280 nan 0.000 0.480 176 L N 5.144 126.090 121.223 -0.463 0.000 2.397 176 L HA 0.146 5.039 4.340 0.921 0.000 0.271 176 L C 0.868 177.538 176.870 -0.334 0.000 1.148 176 L CA -0.363 54.280 54.840 -0.328 0.000 0.825 176 L CB 0.736 42.675 42.059 -0.200 0.000 1.117 176 L HN 0.531 nan 8.230 nan 0.000 0.456 177 K N 1.335 121.638 120.400 -0.162 0.000 2.380 177 K HA 0.030 4.902 4.320 0.921 0.000 0.267 177 K C 1.273 177.830 176.600 -0.071 0.000 0.990 177 K CA 0.502 56.742 56.287 -0.077 0.000 0.946 177 K CB 0.530 33.014 32.500 -0.028 0.000 0.937 177 K HN 0.723 nan 8.250 nan 0.000 0.491 178 E N 2.260 122.440 120.200 -0.033 0.000 2.160 178 E HA -0.205 4.697 4.350 0.921 0.000 0.195 178 E C 1.038 177.632 176.600 -0.010 0.000 0.991 178 E CA 1.994 58.383 56.400 -0.019 0.000 0.810 178 E CB -0.711 28.994 29.700 0.008 0.000 0.742 178 E HN 0.800 nan 8.360 nan 0.000 0.466 179 D N -0.964 119.439 120.400 0.004 0.000 2.325 179 D HA -0.004 5.189 4.640 0.921 0.000 0.225 179 D C 0.783 177.092 176.300 0.016 0.000 1.096 179 D CA 0.092 54.099 54.000 0.013 0.000 0.844 179 D CB 0.467 41.286 40.800 0.032 0.000 0.925 179 D HN 0.327 nan 8.370 nan 0.000 0.513 180 Q N 0.202 120.010 119.800 0.012 0.000 2.141 180 Q HA 0.126 5.018 4.340 0.921 0.000 0.248 180 Q C 0.987 177.004 176.000 0.030 0.000 0.834 180 Q CA -0.056 55.783 55.803 0.059 0.000 1.096 180 Q CB 0.900 29.695 28.738 0.097 0.000 1.189 180 Q HN 0.355 nan 8.270 nan 0.000 0.471 181 Q N 0.296 120.075 119.800 -0.034 0.000 2.436 181 Q HA -0.146 4.747 4.340 0.921 0.000 0.209 181 Q C 1.489 177.432 176.000 -0.094 0.000 0.965 181 Q CA 0.736 56.512 55.803 -0.046 0.000 0.910 181 Q CB 0.104 28.817 28.738 -0.042 0.000 0.980 181 Q HN 0.656 nan 8.270 nan 0.000 0.491 182 E N -0.190 119.876 120.200 -0.222 0.000 2.204 182 E HA -0.199 4.703 4.350 0.921 0.000 0.195 182 E C 0.595 176.991 176.600 -0.340 0.000 0.990 182 E CA 0.944 57.147 56.400 -0.329 0.000 0.821 182 E CB -0.399 29.020 29.700 -0.468 0.000 0.750 182 E HN 0.398 nan 8.360 nan 0.000 0.477 183 Y N 0.806 121.140 120.300 0.057 0.000 2.553 183 Y HA 0.173 5.279 4.550 0.927 0.000 0.303 183 Y C 1.613 177.555 175.900 0.071 0.000 1.194 183 Y CA 0.281 58.445 58.100 0.106 0.000 1.305 183 Y CB 0.034 38.612 38.460 0.197 0.000 1.045 183 Y HN 0.044 nan 8.280 nan 0.000 0.514 184 L N -0.598 120.681 121.223 0.094 0.000 2.585 184 L HA 0.114 5.006 4.340 0.921 0.000 0.226 184 L C 0.357 177.250 176.870 0.040 0.000 1.113 184 L CA 0.193 55.071 54.840 0.064 0.000 0.876 184 L CB -0.001 42.076 42.059 0.030 0.000 1.072 184 L HN 0.085 nan 8.230 nan 0.000 0.468 185 E N 0.827 121.038 120.200 0.017 0.000 2.338 185 E HA -0.044 4.858 4.350 0.921 0.000 0.272 185 E C 0.671 177.285 176.600 0.024 0.000 1.029 185 E CA -0.106 56.296 56.400 0.004 0.000 0.872 185 E CB 1.321 31.005 29.700 -0.027 0.000 1.015 185 E HN 0.113 nan 8.360 nan 0.000 0.417 186 E N 4.141 124.353 120.200 0.019 0.000 2.058 186 E HA -0.289 4.613 4.350 0.921 0.000 0.194 186 E C 1.937 178.549 176.600 0.021 0.000 0.997 186 E CA 1.182 57.596 56.400 0.023 0.000 0.801 186 E CB 0.178 29.888 29.700 0.017 0.000 0.746 186 E HN 0.420 nan 8.360 nan 0.000 0.450 187 R N 0.454 120.961 120.500 0.011 0.000 2.070 187 R HA -0.195 4.698 4.340 0.921 0.000 0.233 187 R C 2.524 178.831 176.300 0.012 0.000 1.137 187 R CA 1.816 57.920 56.100 0.007 0.000 0.945 187 R CB -0.291 30.007 30.300 -0.002 0.000 0.845 187 R HN 0.016 nan 8.270 nan 0.000 0.430 188 R N 0.690 121.195 120.500 0.010 0.000 2.113 188 R HA -0.131 4.761 4.340 0.921 0.000 0.244 188 R C 2.315 178.654 176.300 0.065 0.000 1.142 188 R CA 1.836 57.949 56.100 0.022 0.000 0.953 188 R CB -0.633 29.657 30.300 -0.017 0.000 0.860 188 R HN 0.326 nan 8.270 nan 0.000 0.438 189 L N -0.371 120.898 121.223 0.076 0.000 2.072 189 L HA -0.138 4.755 4.340 0.921 0.000 0.205 189 L C 2.617 179.514 176.870 0.046 0.000 1.079 189 L CA 1.522 56.413 54.840 0.085 0.000 0.752 189 L CB -0.577 41.539 42.059 0.095 0.000 0.906 189 L HN 0.138 nan 8.230 nan 0.000 0.436 190 K N 0.139 120.558 120.400 0.031 0.000 2.020 190 K HA -0.228 4.644 4.320 0.921 0.000 0.212 190 K C 1.663 178.263 176.600 0.001 0.000 1.050 190 K CA 2.138 58.434 56.287 0.016 0.000 0.929 190 K CB -0.589 31.918 32.500 0.012 0.000 0.714 190 K HN 0.398 nan 8.250 nan 0.000 0.443 191 D N 0.218 120.617 120.400 -0.000 0.000 2.144 191 D HA -0.044 5.148 4.640 0.921 0.000 0.199 191 D C 1.960 178.233 176.300 -0.046 0.000 0.984 191 D CA 1.371 55.360 54.000 -0.018 0.000 0.834 191 D CB -0.187 40.608 40.800 -0.008 0.000 0.955 191 D HN 0.327 nan 8.370 nan 0.000 0.465 192 L N 0.021 121.229 121.223 -0.024 0.000 2.072 192 L HA -0.054 4.839 4.340 0.921 0.000 0.205 192 L C 2.387 179.185 176.870 -0.120 0.000 1.079 192 L CA 0.556 55.363 54.840 -0.055 0.000 0.752 192 L CB -0.158 41.917 42.059 0.027 0.000 0.906 192 L HN -0.005 nan 8.230 nan 0.000 0.436 193 I N -0.555 120.000 120.570 -0.026 0.000 2.252 193 I HA -0.309 4.413 4.170 0.921 0.000 0.245 193 I C 2.913 179.009 176.117 -0.034 0.000 1.102 193 I CA 1.023 62.335 61.300 0.021 0.000 1.385 193 I CB -0.265 37.759 38.000 0.041 0.000 1.064 193 I HN 0.059 nan 8.210 nan 0.000 0.414 194 K N 1.082 121.448 120.400 -0.057 0.000 2.103 194 K HA -0.259 4.613 4.320 0.921 0.000 0.207 194 K C 2.119 178.664 176.600 -0.093 0.000 1.048 194 K CA 1.892 58.149 56.287 -0.051 0.000 0.930 194 K CB -0.416 32.061 32.500 -0.037 0.000 0.716 194 K HN 0.352 nan 8.250 nan 0.000 0.444 195 K N -0.260 120.001 120.400 -0.231 0.000 2.059 195 K HA -0.206 4.666 4.320 0.921 0.000 0.212 195 K C 1.819 178.283 176.600 -0.227 0.000 1.050 195 K CA 2.369 58.459 56.287 -0.327 0.000 0.927 195 K CB -0.203 31.937 32.500 -0.601 0.000 0.714 195 K HN 0.793 nan 8.250 nan 0.000 0.447 196 H N -2.066 117.056 119.070 0.086 0.000 2.893 196 H HA 0.217 5.327 4.556 0.923 0.000 0.270 196 H C 1.636 177.056 175.328 0.154 0.000 1.095 196 H CA 0.477 56.610 56.048 0.142 0.000 1.186 196 H CB 0.460 30.259 29.762 0.061 0.000 1.562 196 H HN 0.188 nan 8.280 nan 0.000 0.536 197 S N 1.347 117.153 115.700 0.177 0.000 2.370 197 S HA -0.257 4.765 4.470 0.921 0.000 0.226 197 S C 2.217 176.846 174.600 0.048 0.000 1.033 197 S CA 1.549 59.813 58.200 0.106 0.000 1.011 197 S CB -0.677 62.553 63.200 0.051 0.000 0.852 197 S HN 0.595 nan 8.310 nan 0.000 0.457 198 E N 0.864 121.057 120.200 -0.013 0.000 2.209 198 E HA -0.019 4.884 4.350 0.921 0.000 0.196 198 E C 1.468 177.842 176.600 -0.378 0.000 0.993 198 E CA 1.370 57.629 56.400 -0.235 0.000 0.819 198 E CB -1.159 28.311 29.700 -0.383 0.000 0.745 198 E HN 0.857 nan 8.360 nan 0.000 0.477 199 F N -0.621 119.341 119.950 0.019 0.000 2.693 199 F HA 0.308 5.387 4.527 0.920 0.000 0.303 199 F C 0.312 176.119 175.800 0.010 0.000 1.097 199 F CA -0.335 57.673 58.000 0.014 0.000 1.330 199 F CB 0.854 39.870 39.000 0.028 0.000 1.067 199 F HN 0.030 nan 8.300 nan 0.000 0.565 200 I N 0.370 121.012 120.570 0.121 0.000 2.362 200 I HA 0.244 4.966 4.170 0.921 0.000 0.289 200 I C 1.374 177.481 176.117 -0.017 0.000 0.994 200 I CA -0.387 60.965 61.300 0.086 0.000 1.158 200 I CB 0.988 39.060 38.000 0.120 0.000 1.315 200 I HN 0.073 nan 8.210 nan 0.000 0.451 201 G N 6.124 114.837 108.800 -0.144 0.000 3.061 201 G HA2 -0.032 4.480 3.960 0.921 0.000 0.208 201 G HA3 -0.032 4.480 3.960 0.921 0.000 0.208 201 G C -0.076 174.422 174.900 -0.670 0.000 1.175 201 G CA 0.446 45.296 45.100 -0.417 0.000 0.812 201 G HN 0.475 nan 8.290 nan 0.000 0.523 202 Y N -0.662 119.637 120.300 -0.002 0.000 2.545 202 Y HA 0.322 5.425 4.550 0.922 0.000 0.348 202 Y C -0.412 175.488 175.900 0.001 0.000 1.002 202 Y CA -1.768 56.330 58.100 -0.004 0.000 1.039 202 Y CB 1.227 39.666 38.460 -0.035 0.000 1.271 202 Y HN -0.132 nan 8.280 nan 0.000 0.467 203 D N 2.407 122.913 120.400 0.176 0.000 2.493 203 D HA 0.155 5.348 4.640 0.921 0.000 0.240 203 D C -0.438 175.904 176.300 0.071 0.000 1.142 203 D CA 0.856 54.924 54.000 0.113 0.000 0.872 203 D CB 0.685 41.578 40.800 0.154 0.000 1.173 203 D HN 0.367 nan 8.370 nan 0.000 0.467 204 I N 2.449 123.054 120.570 0.058 0.000 2.354 204 I HA 0.129 4.852 4.170 0.921 0.000 0.286 204 I C 0.304 176.442 176.117 0.035 0.000 1.007 204 I CA -0.542 60.782 61.300 0.041 0.000 1.167 204 I CB 1.019 39.049 38.000 0.051 0.000 1.320 204 I HN 0.038 nan 8.210 nan 0.000 0.458 205 E N 6.377 126.591 120.200 0.024 0.000 2.109 205 E HA 0.348 5.250 4.350 0.921 0.000 0.278 205 E C -0.986 175.629 176.600 0.025 0.000 0.954 205 E CA -0.939 55.477 56.400 0.027 0.000 0.779 205 E CB 2.536 32.252 29.700 0.027 0.000 1.093 205 E HN 0.289 nan 8.360 nan 0.000 0.401 206 L N 4.595 125.835 121.223 0.028 0.000 2.260 206 L HA 0.258 5.151 4.340 0.921 0.000 0.289 206 L C -0.867 176.020 176.870 0.028 0.000 1.057 206 L CA -0.233 54.624 54.840 0.030 0.000 0.811 206 L CB 0.648 42.726 42.059 0.031 0.000 1.184 206 L HN 0.516 nan 8.230 nan 0.000 0.429 207 M N 7.387 127.004 119.600 0.028 0.000 2.055 207 M HA 0.320 5.352 4.480 0.921 0.000 0.347 207 M C 0.034 176.350 176.300 0.027 0.000 1.123 207 M CA -0.568 54.748 55.300 0.026 0.000 1.035 207 M CB 0.723 33.337 32.600 0.024 0.000 1.484 207 M HN 0.445 nan 8.290 nan 0.000 0.428 208 V N 0.000 119.928 119.914 0.024 0.000 2.409 208 V HA 0.000 4.672 4.120 0.921 0.000 0.244 208 V CA 0.000 62.314 62.300 0.023 0.000 1.235 208 V CB 0.000 31.835 31.823 0.020 0.000 1.184 208 V HN 0.000 nan 8.190 nan 0.000 0.556