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 3esy_1_B DATA FIRST_RESID 2 DATA SEQUENCE KKIGLFYGTQ TGKTKSVAEI IRDEFGNDVV TLHDVSQAEV TDLNDYQYLI DATA SEQUENCE IGCPTWNIGK LQSDWEGLYS ELDDVDFNGK LVAYFGTGDQ IGYADNFQDA DATA SEQUENCE IGILEEKISQ RGGKTVGYWS TDGYDFNDSK ALRNGKFVGL ALDEDNQSDL DATA SEQUENCE TDDRIKSWVA QLKSEFGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.754 176.600 0.257 0.000 0.988 2 K CA 0.000 56.429 56.287 0.236 0.000 0.838 2 K CB 0.000 32.593 32.500 0.154 0.000 1.064 3 K N 1.309 121.783 120.400 0.124 0.000 2.057 3 K HA 0.077 4.397 4.320 0.001 0.000 0.207 3 K C 0.171 176.852 176.600 0.136 0.000 1.049 3 K CA 1.174 57.514 56.287 0.089 0.000 0.931 3 K CB 0.099 32.553 32.500 -0.077 0.000 0.714 3 K HN 0.374 nan 8.250 nan 0.000 0.440 4 I N 0.919 121.493 120.570 0.007 0.000 2.406 4 I HA 0.274 4.445 4.170 0.001 0.000 0.290 4 I C -0.165 175.777 176.117 -0.292 0.000 0.999 4 I CA -1.133 60.086 61.300 -0.136 0.000 1.124 4 I CB 1.986 39.770 38.000 -0.359 0.000 1.289 4 I HN 0.075 nan 8.210 nan 0.000 0.441 5 G N 6.604 115.004 108.800 -0.667 0.000 2.347 5 G HA2 0.514 4.474 3.960 0.001 0.000 0.314 5 G HA3 0.514 4.474 3.960 0.001 0.000 0.314 5 G C -1.088 173.714 174.900 -0.163 0.000 1.126 5 G CA -0.323 44.154 45.100 -1.039 0.000 0.929 5 G HN 0.361 nan 8.290 nan 0.000 0.441 6 L N 3.424 124.612 121.223 -0.058 0.000 2.265 6 L HA 0.695 5.035 4.340 0.001 0.000 0.289 6 L C -1.491 175.498 176.870 0.197 0.000 1.033 6 L CA -1.689 53.277 54.840 0.211 0.000 0.814 6 L CB 0.338 42.547 42.059 0.249 0.000 1.203 6 L HN 0.323 nan 8.230 nan 0.000 0.423 7 F N 6.971 127.081 119.950 0.266 0.000 2.347 7 F HA 0.462 4.990 4.527 0.001 0.000 0.366 7 F C -0.330 175.696 175.800 0.377 0.000 1.107 7 F CA -0.461 57.670 58.000 0.217 0.000 1.058 7 F CB 0.691 39.795 39.000 0.173 0.000 1.236 7 F HN 0.522 nan 8.300 nan 0.000 0.456 8 Y N 0.643 121.116 120.300 0.288 0.000 2.562 8 Y HA 0.969 5.520 4.550 0.001 0.000 0.343 8 Y C -0.288 175.695 175.900 0.137 0.000 1.025 8 Y CA -1.904 56.378 58.100 0.305 0.000 1.082 8 Y CB 1.566 40.177 38.460 0.251 0.000 1.264 8 Y HN 0.564 nan 8.280 nan 0.000 0.478 9 G N 0.443 109.461 108.800 0.364 0.000 2.495 9 G HA2 0.526 4.486 3.960 0.001 0.000 0.318 9 G HA3 0.526 4.486 3.960 0.001 0.000 0.318 9 G C -1.573 173.523 174.900 0.327 0.000 1.257 9 G CA -0.907 44.306 45.100 0.188 0.000 0.962 9 G HN 0.823 nan 8.290 nan 0.000 0.483 10 T N -0.178 114.510 114.554 0.223 0.000 2.956 10 T HA 0.406 4.756 4.350 0.001 0.000 0.312 10 T C 0.349 175.087 174.700 0.064 0.000 1.151 10 T CA -0.403 61.827 62.100 0.217 0.000 1.024 10 T CB 2.158 71.196 68.868 0.284 0.000 1.140 10 T HN 0.580 nan 8.240 nan 0.000 0.473 11 Q N 1.512 121.328 119.800 0.027 0.000 2.499 11 Q HA 0.182 4.522 4.340 0.001 0.000 0.213 11 Q C 1.339 177.321 176.000 -0.030 0.000 0.929 11 Q CA 0.845 56.542 55.803 -0.177 0.000 0.904 11 Q CB 0.495 28.789 28.738 -0.739 0.000 1.052 11 Q HN 0.754 nan 8.270 nan 0.000 0.589 12 T N -3.315 111.322 114.554 0.137 0.000 3.176 12 T HA 0.456 4.807 4.350 0.001 0.000 0.263 12 T C 1.028 175.803 174.700 0.126 0.000 1.021 12 T CA 0.223 62.415 62.100 0.153 0.000 0.905 12 T CB 0.919 69.947 68.868 0.267 0.000 1.057 12 T HN 0.524 nan 8.240 nan 0.000 0.558 13 G N 2.003 110.874 108.800 0.118 0.000 2.199 13 G HA2 -0.339 3.621 3.960 0.001 0.000 0.254 13 G HA3 -0.339 3.621 3.960 0.001 0.000 0.254 13 G C 0.935 175.881 174.900 0.076 0.000 0.982 13 G CA 0.509 45.663 45.100 0.089 0.000 0.632 13 G HN 0.551 nan 8.290 nan 0.000 0.529 14 K N -0.235 120.226 120.400 0.102 0.000 2.062 14 K HA 0.061 4.381 4.320 0.001 0.000 0.205 14 K C 2.589 179.232 176.600 0.071 0.000 1.051 14 K CA 1.615 57.947 56.287 0.076 0.000 0.941 14 K CB -0.313 32.235 32.500 0.081 0.000 0.719 14 K HN 0.317 nan 8.250 nan 0.000 0.440 15 T N 1.482 116.105 114.554 0.115 0.000 2.833 15 T HA -0.146 4.204 4.350 0.001 0.000 0.269 15 T C 1.721 176.449 174.700 0.047 0.000 1.054 15 T CA 1.170 63.363 62.100 0.156 0.000 1.135 15 T CB -0.025 68.957 68.868 0.190 0.000 0.869 15 T HN 0.239 nan 8.240 nan 0.000 0.466 16 K N 1.290 121.642 120.400 -0.080 0.000 2.057 16 K HA -0.132 4.189 4.320 0.001 0.000 0.207 16 K C 2.575 179.025 176.600 -0.250 0.000 1.049 16 K CA 1.722 57.770 56.287 -0.398 0.000 0.931 16 K CB -0.187 32.198 32.500 -0.191 0.000 0.714 16 K HN 0.439 nan 8.250 nan 0.000 0.440 17 S N 0.251 115.890 115.700 -0.102 0.000 2.436 17 S HA -0.089 4.381 4.470 0.001 0.000 0.228 17 S C 2.079 176.627 174.600 -0.086 0.000 1.014 17 S CA 0.874 59.026 58.200 -0.080 0.000 0.950 17 S CB -0.347 62.830 63.200 -0.039 0.000 0.784 17 S HN 0.287 nan 8.310 nan 0.000 0.504 18 V N 0.235 120.107 119.914 -0.071 0.000 2.548 18 V HA 0.249 4.369 4.120 0.001 0.000 0.249 18 V C 2.618 178.580 176.094 -0.220 0.000 1.055 18 V CA 1.199 63.424 62.300 -0.125 0.000 1.065 18 V CB -1.454 30.303 31.823 -0.111 0.000 0.681 18 V HN 0.513 nan 8.190 nan 0.000 0.462 19 A N 0.677 123.399 122.820 -0.163 0.000 1.908 19 A HA -0.221 4.099 4.320 0.001 0.000 0.218 19 A C 2.102 179.611 177.584 -0.125 0.000 1.181 19 A CA 2.078 54.025 52.037 -0.150 0.000 0.627 19 A CB -0.682 18.241 19.000 -0.129 0.000 0.818 19 A HN 0.694 nan 8.150 nan 0.000 0.445 20 E N -0.323 119.797 120.200 -0.133 0.000 2.077 20 E HA -0.145 4.205 4.350 0.001 0.000 0.193 20 E C 1.863 178.427 176.600 -0.061 0.000 0.989 20 E CA 1.228 57.579 56.400 -0.081 0.000 0.800 20 E CB -0.297 29.357 29.700 -0.077 0.000 0.746 20 E HN 0.710 nan 8.360 nan 0.000 0.452 21 I N 0.838 121.358 120.570 -0.084 0.000 2.226 21 I HA -0.260 3.911 4.170 0.001 0.000 0.245 21 I C 2.282 178.352 176.117 -0.078 0.000 1.100 21 I CA 1.020 62.273 61.300 -0.078 0.000 1.374 21 I CB -0.206 37.740 38.000 -0.090 0.000 1.057 21 I HN 0.109 nan 8.210 nan 0.000 0.413 22 I N 0.315 120.824 120.570 -0.101 0.000 2.286 22 I HA -0.274 3.897 4.170 0.001 0.000 0.248 22 I C 2.800 178.975 176.117 0.098 0.000 1.115 22 I CA 1.017 62.292 61.300 -0.042 0.000 1.392 22 I CB -0.463 37.483 38.000 -0.091 0.000 1.065 22 I HN 0.228 nan 8.210 nan 0.000 0.418 23 R N 1.189 121.732 120.500 0.070 0.000 2.081 23 R HA -0.199 4.141 4.340 0.001 0.000 0.235 23 R C 1.550 177.903 176.300 0.089 0.000 1.131 23 R CA 2.097 58.260 56.100 0.104 0.000 0.960 23 R CB -0.374 29.954 30.300 0.047 0.000 0.856 23 R HN 0.301 nan 8.270 nan 0.000 0.436 24 D N 0.317 120.734 120.400 0.029 0.000 2.183 24 D HA -0.125 4.516 4.640 0.001 0.000 0.203 24 D C 1.768 178.068 176.300 0.000 0.000 0.969 24 D CA 0.932 54.939 54.000 0.012 0.000 0.842 24 D CB -0.138 40.656 40.800 -0.011 0.000 0.957 24 D HN 0.264 nan 8.370 nan 0.000 0.484 25 E N -0.423 119.756 120.200 -0.035 0.000 2.150 25 E HA -0.092 4.258 4.350 0.001 0.000 0.193 25 E C 1.570 178.072 176.600 -0.164 0.000 0.985 25 E CA 0.719 57.045 56.400 -0.123 0.000 0.814 25 E CB -0.180 29.400 29.700 -0.200 0.000 0.752 25 E HN 0.198 nan 8.360 nan 0.000 0.466 26 F N -0.511 119.427 119.950 -0.021 0.000 2.270 26 F HA 0.307 4.834 4.527 0.001 0.000 0.295 26 F C 1.152 176.944 175.800 -0.014 0.000 1.087 26 F CA 1.250 59.240 58.000 -0.017 0.000 1.365 26 F CB 0.368 39.363 39.000 -0.009 0.000 1.056 26 F HN 0.080 nan 8.300 nan 0.000 0.506 27 G N 0.470 109.373 108.800 0.172 0.000 3.014 27 G HA2 -0.170 3.790 3.960 0.001 0.000 0.683 27 G HA3 -0.170 3.790 3.960 0.001 0.000 0.683 27 G C 0.231 175.182 174.900 0.084 0.000 1.271 27 G CA -0.283 44.875 45.100 0.096 0.000 0.843 27 G HN 0.351 nan 8.290 nan 0.000 0.612 28 N N 0.615 119.345 118.700 0.050 0.000 2.609 28 N HA -0.114 4.626 4.740 0.001 0.000 0.190 28 N C 1.065 176.592 175.510 0.029 0.000 1.157 28 N CA 1.150 54.221 53.050 0.035 0.000 0.918 28 N CB 0.113 38.611 38.487 0.020 0.000 0.978 28 N HN 0.690 nan 8.380 nan 0.000 0.448 29 D N 0.585 121.005 120.400 0.032 0.000 2.346 29 D HA -0.020 4.620 4.640 0.001 0.000 0.206 29 D C 1.602 177.915 176.300 0.022 0.000 1.001 29 D CA 0.115 54.130 54.000 0.025 0.000 0.871 29 D CB 0.013 40.826 40.800 0.022 0.000 0.943 29 D HN 0.194 nan 8.370 nan 0.000 0.518 30 V N 0.351 120.279 119.914 0.022 0.000 2.922 30 V HA 0.110 4.230 4.120 0.001 0.000 0.242 30 V C 0.975 177.035 176.094 -0.057 0.000 1.094 30 V CA 0.163 62.451 62.300 -0.020 0.000 1.106 30 V CB 1.171 32.990 31.823 -0.006 0.000 0.799 30 V HN 0.144 nan 8.190 nan 0.000 0.474 31 V N 0.063 119.963 119.914 -0.024 0.000 2.628 31 V HA 0.703 4.823 4.120 0.001 0.000 0.306 31 V C -0.544 175.549 176.094 -0.002 0.000 1.045 31 V CA 0.014 62.288 62.300 -0.044 0.000 0.905 31 V CB 1.953 33.757 31.823 -0.031 0.000 0.997 31 V HN 0.338 nan 8.190 nan 0.000 0.436 32 T N 6.849 121.395 114.554 -0.014 0.000 2.812 32 T HA 0.592 4.942 4.350 0.001 0.000 0.282 32 T C -1.051 173.604 174.700 -0.074 0.000 0.990 32 T CA -0.502 61.583 62.100 -0.025 0.000 0.960 32 T CB 1.004 69.907 68.868 0.058 0.000 0.948 32 T HN 0.564 nan 8.240 nan 0.000 0.438 33 L N 5.876 127.037 121.223 -0.103 0.000 2.326 33 L HA 0.470 4.810 4.340 0.001 0.000 0.278 33 L C 0.164 176.877 176.870 -0.263 0.000 1.092 33 L CA 0.058 54.877 54.840 -0.035 0.000 0.810 33 L CB 0.649 42.744 42.059 0.059 0.000 1.153 33 L HN 0.702 nan 8.230 nan 0.000 0.439 34 H N 2.234 121.150 119.070 -0.257 0.000 2.823 34 H HA 0.164 4.721 4.556 0.001 0.000 0.332 34 H C -1.094 173.899 175.328 -0.557 0.000 0.980 34 H CA -0.868 54.903 56.048 -0.461 0.000 1.286 34 H CB 2.016 31.168 29.762 -1.017 0.000 1.541 34 H HN 0.468 nan 8.280 nan 0.000 0.521 35 D N 3.650 123.756 120.400 -0.491 0.000 2.346 35 D HA -0.021 4.620 4.640 0.001 0.000 0.260 35 D C 1.465 177.456 176.300 -0.515 0.000 1.252 35 D CA -0.112 53.388 54.000 -0.832 0.000 0.895 35 D CB 1.315 41.870 40.800 -0.408 0.000 1.097 35 D HN 0.431 nan 8.370 nan 0.000 0.489 36 V N 2.291 121.845 119.914 -0.600 0.000 3.078 36 V HA -0.171 3.949 4.120 0.001 0.000 0.265 36 V C 1.939 177.818 176.094 -0.358 0.000 1.122 36 V CA 1.617 63.613 62.300 -0.506 0.000 1.141 36 V CB -1.040 30.187 31.823 -0.993 0.000 0.735 36 V HN 0.533 nan 8.190 nan 0.000 0.498 37 S N 0.434 115.956 115.700 -0.297 0.000 2.423 37 S HA -0.187 4.283 4.470 0.001 0.000 0.231 37 S C 1.746 176.264 174.600 -0.137 0.000 1.014 37 S CA 1.435 59.525 58.200 -0.184 0.000 0.965 37 S CB -0.477 62.637 63.200 -0.143 0.000 0.785 37 S HN 0.748 nan 8.310 nan 0.000 0.495 38 Q N 0.496 120.212 119.800 -0.140 0.000 2.194 38 Q HA 0.540 4.880 4.340 0.001 0.000 0.214 38 Q C 0.099 176.067 176.000 -0.053 0.000 0.838 38 Q CA -0.032 55.719 55.803 -0.087 0.000 0.972 38 Q CB 1.020 29.710 28.738 -0.079 0.000 1.131 38 Q HN 0.657 nan 8.270 nan 0.000 0.498 39 A N 0.771 123.554 122.820 -0.062 0.000 2.312 39 A HA 0.447 4.767 4.320 0.001 0.000 0.328 39 A C -0.213 177.373 177.584 0.003 0.000 1.158 39 A CA -0.632 51.416 52.037 0.018 0.000 0.821 39 A CB 0.823 19.882 19.000 0.099 0.000 1.170 39 A HN -0.001 nan 8.150 nan 0.000 0.490 40 E N 0.959 121.182 120.200 0.038 0.000 2.318 40 E HA 0.152 4.502 4.350 0.001 0.000 0.265 40 E C 0.974 177.582 176.600 0.013 0.000 1.069 40 E CA -0.503 55.906 56.400 0.014 0.000 0.893 40 E CB 1.709 31.418 29.700 0.015 0.000 1.076 40 E HN 0.342 nan 8.360 nan 0.000 0.414 41 V N 2.334 122.239 119.914 -0.015 0.000 2.809 41 V HA -0.192 3.928 4.120 0.001 0.000 0.256 41 V C 1.999 178.053 176.094 -0.066 0.000 1.080 41 V CA 2.441 64.720 62.300 -0.035 0.000 1.102 41 V CB -0.492 31.322 31.823 -0.015 0.000 0.705 41 V HN 0.814 nan 8.190 nan 0.000 0.475 42 T N -3.749 110.777 114.554 -0.046 0.000 3.055 42 T HA -0.118 4.233 4.350 0.001 0.000 0.265 42 T C 1.469 176.148 174.700 -0.036 0.000 1.111 42 T CA 0.941 63.004 62.100 -0.062 0.000 1.118 42 T CB -0.389 68.451 68.868 -0.047 0.000 0.909 42 T HN 0.428 nan 8.240 nan 0.000 0.501 43 D N 1.784 122.203 120.400 0.032 0.000 2.182 43 D HA -0.027 4.613 4.640 0.001 0.000 0.201 43 D C 1.944 178.345 176.300 0.168 0.000 0.986 43 D CA 0.734 54.826 54.000 0.152 0.000 0.847 43 D CB -0.317 40.671 40.800 0.314 0.000 0.942 43 D HN 0.393 nan 8.370 nan 0.000 0.467 44 L N 0.599 121.758 121.223 -0.106 0.000 2.187 44 L HA -0.178 4.163 4.340 0.001 0.000 0.213 44 L C 1.742 178.558 176.870 -0.089 0.000 1.100 44 L CA 0.950 55.629 54.840 -0.268 0.000 0.765 44 L CB -0.457 41.380 42.059 -0.370 0.000 0.904 44 L HN 0.040 nan 8.230 nan 0.000 0.437 45 N N -0.435 118.188 118.700 -0.128 0.000 2.381 45 N HA -0.163 4.578 4.740 0.001 0.000 0.182 45 N C 0.950 176.377 175.510 -0.140 0.000 1.025 45 N CA 0.748 53.707 53.050 -0.152 0.000 0.888 45 N CB -0.020 38.375 38.487 -0.152 0.000 0.965 45 N HN 0.298 nan 8.380 nan 0.000 0.438 46 D N -0.465 119.831 120.400 -0.174 0.000 2.371 46 D HA -0.056 4.584 4.640 0.001 0.000 0.221 46 D C -0.492 175.422 176.300 -0.644 0.000 0.986 46 D CA 1.006 54.745 54.000 -0.436 0.000 0.899 46 D CB 0.094 40.531 40.800 -0.605 0.000 0.902 46 D HN 0.325 nan 8.370 nan 0.000 0.530 47 Y N -0.191 120.114 120.300 0.007 0.000 2.462 47 Y HA 0.274 4.824 4.550 0.001 0.000 0.346 47 Y C 1.163 177.035 175.900 -0.047 0.000 0.976 47 Y CA -0.879 57.234 58.100 0.022 0.000 1.044 47 Y CB 1.600 40.118 38.460 0.097 0.000 1.230 47 Y HN -0.377 nan 8.280 nan 0.000 0.455 48 Q N 1.133 120.964 119.800 0.051 0.000 2.402 48 Q HA 0.127 4.468 4.340 0.001 0.000 0.206 48 Q C -0.987 174.776 176.000 -0.395 0.000 0.919 48 Q CA 0.589 56.268 55.803 -0.206 0.000 0.923 48 Q CB 0.458 28.979 28.738 -0.362 0.000 1.048 48 Q HN 0.684 nan 8.270 nan 0.000 0.515 49 Y N -0.060 120.173 120.300 -0.113 0.000 2.338 49 Y HA 0.510 5.060 4.550 0.001 0.000 0.333 49 Y C -0.384 175.386 175.900 -0.217 0.000 0.968 49 Y CA -0.578 57.293 58.100 -0.381 0.000 1.123 49 Y CB 1.482 39.434 38.460 -0.847 0.000 1.165 49 Y HN -0.199 nan 8.280 nan 0.000 0.452 50 L N 4.883 126.126 121.223 0.035 0.000 2.381 50 L HA 0.664 5.004 4.340 0.001 0.000 0.268 50 L C -0.918 176.036 176.870 0.140 0.000 0.997 50 L CA -0.806 54.088 54.840 0.090 0.000 0.818 50 L CB 2.407 44.520 42.059 0.091 0.000 1.310 50 L HN 0.548 nan 8.230 nan 0.000 0.416 51 I N 3.869 124.554 120.570 0.192 0.000 2.418 51 I HA 0.392 4.563 4.170 0.001 0.000 0.287 51 I C -0.670 175.617 176.117 0.282 0.000 1.008 51 I CA -0.586 60.876 61.300 0.270 0.000 1.104 51 I CB 1.950 40.205 38.000 0.425 0.000 1.264 51 I HN 0.291 nan 8.210 nan 0.000 0.438 52 I N 5.099 125.696 120.570 0.046 0.000 2.339 52 I HA 0.460 4.630 4.170 0.001 0.000 0.290 52 I C 0.540 176.530 176.117 -0.212 0.000 0.994 52 I CA -0.197 61.090 61.300 -0.022 0.000 1.191 52 I CB 1.220 39.020 38.000 -0.333 0.000 1.343 52 I HN 0.643 nan 8.210 nan 0.000 0.458 53 G N 4.890 113.550 108.800 -0.234 0.000 2.557 53 G HA2 0.542 4.502 3.960 0.001 0.000 0.310 53 G HA3 0.542 4.502 3.960 0.001 0.000 0.310 53 G C -1.386 173.364 174.900 -0.251 0.000 1.328 53 G CA -0.373 44.121 45.100 -1.008 0.000 0.945 53 G HN 0.686 nan 8.290 nan 0.000 0.494 54 C N 5.245 124.335 119.300 -0.349 0.000 2.871 54 C HA 0.717 5.177 4.460 0.001 0.000 0.378 54 C C -2.614 172.315 174.990 -0.102 0.000 1.052 54 C CA -1.264 57.706 59.018 -0.080 0.000 1.250 54 C CB 2.015 29.598 27.740 -0.261 0.000 1.689 54 C HN 0.625 nan 8.230 nan 0.000 0.506 55 P HA 0.366 nan 4.420 nan 0.000 0.278 55 P C -0.711 176.603 177.300 0.022 0.000 1.258 55 P CA 0.168 63.275 63.100 0.013 0.000 0.811 55 P CB 0.986 32.786 31.700 0.167 0.000 1.063 56 T N 1.386 115.850 114.554 -0.150 0.000 2.799 56 T HA 0.361 4.712 4.350 0.001 0.000 0.286 56 T C -0.770 173.756 174.700 -0.290 0.000 0.973 56 T CA 0.107 62.116 62.100 -0.153 0.000 1.035 56 T CB 0.298 69.040 68.868 -0.211 0.000 0.932 56 T HN 0.371 nan 8.240 nan 0.000 0.469 57 W N 1.070 122.285 121.300 -0.142 0.000 2.864 57 W HA 0.394 5.054 4.660 0.000 0.000 0.343 57 W C 0.336 176.764 176.519 -0.152 0.000 1.109 57 W CA -0.780 56.471 57.345 -0.157 0.000 1.192 57 W CB 0.785 30.190 29.460 -0.092 0.000 1.426 57 W HN 0.793 nan 8.180 nan 0.000 0.529 58 N N 2.940 121.689 118.700 0.081 0.000 2.727 58 N HA -0.268 4.472 4.740 0.001 0.000 0.249 58 N C -0.730 174.796 175.510 0.026 0.000 1.048 58 N CA 0.773 53.869 53.050 0.076 0.000 0.714 58 N CB -1.331 37.245 38.487 0.148 0.000 0.959 58 N HN 0.553 nan 8.380 nan 0.000 0.544 59 I N -2.572 117.963 120.570 -0.059 0.000 6.907 59 I HA -0.258 3.912 4.170 0.001 0.000 0.126 59 I C 1.100 177.236 176.117 0.032 0.000 1.831 59 I CA 0.906 62.244 61.300 0.062 0.000 2.040 59 I CB -1.891 36.204 38.000 0.158 0.000 3.562 59 I HN 0.612 nan 8.210 nan 0.000 0.170 60 G N 1.331 110.124 108.800 -0.012 0.000 2.141 60 G HA2 -0.222 3.738 3.960 0.001 0.000 0.231 60 G HA3 -0.222 3.738 3.960 0.001 0.000 0.231 60 G C 0.165 175.044 174.900 -0.036 0.000 0.984 60 G CA 0.034 45.123 45.100 -0.019 0.000 0.660 60 G HN 0.400 nan 8.290 nan 0.000 0.525 61 K N -0.107 120.284 120.400 -0.015 0.000 2.098 61 K HA 0.655 4.975 4.320 0.001 0.000 0.258 61 K C 0.458 177.063 176.600 0.008 0.000 0.973 61 K CA -1.141 55.144 56.287 -0.003 0.000 0.898 61 K CB 1.323 33.851 32.500 0.047 0.000 1.057 61 K HN 0.065 nan 8.250 nan 0.000 0.447 62 L N 2.292 123.503 121.223 -0.020 0.000 2.453 62 L HA 0.032 4.373 4.340 0.001 0.000 0.272 62 L C 1.057 177.998 176.870 0.120 0.000 1.182 62 L CA 0.504 55.358 54.840 0.022 0.000 0.858 62 L CB 0.040 42.093 42.059 -0.011 0.000 1.120 62 L HN 0.474 nan 8.230 nan 0.000 0.474 63 Q N 1.598 121.516 119.800 0.196 0.000 2.310 63 Q HA -0.086 4.254 4.340 0.001 0.000 0.315 63 Q C 1.187 177.241 176.000 0.091 0.000 1.081 63 Q CA 0.837 56.736 55.803 0.160 0.000 0.981 63 Q CB 0.874 29.748 28.738 0.226 0.000 1.184 63 Q HN 0.872 nan 8.270 nan 0.000 0.389 64 S N 3.634 119.316 115.700 -0.030 0.000 2.387 64 S HA -0.208 4.263 4.470 0.001 0.000 0.230 64 S C 0.967 175.569 174.600 0.002 0.000 1.035 64 S CA 1.708 59.891 58.200 -0.028 0.000 1.014 64 S CB -0.049 63.093 63.200 -0.097 0.000 0.836 64 S HN 0.704 nan 8.310 nan 0.000 0.466 65 D N 0.399 120.787 120.400 -0.020 0.000 2.103 65 D HA -0.040 4.600 4.640 0.001 0.000 0.199 65 D C 1.597 177.880 176.300 -0.028 0.000 0.978 65 D CA 0.918 54.877 54.000 -0.067 0.000 0.829 65 D CB -0.419 40.290 40.800 -0.152 0.000 0.981 65 D HN 0.573 nan 8.370 nan 0.000 0.464 66 W N 1.539 122.845 121.300 0.009 0.000 2.363 66 W HA -0.172 4.488 4.660 0.000 0.000 0.296 66 W C 2.516 179.079 176.519 0.074 0.000 1.212 66 W CA 0.741 58.113 57.345 0.045 0.000 1.260 66 W CB 0.039 29.524 29.460 0.042 0.000 1.131 66 W HN -0.014 nan 8.180 nan 0.000 0.530 67 E N 0.145 120.516 120.200 0.285 0.000 2.070 67 E HA -0.188 4.162 4.350 0.001 0.000 0.197 67 E C 2.334 179.047 176.600 0.188 0.000 1.004 67 E CA 2.210 58.720 56.400 0.183 0.000 0.805 67 E CB -1.016 28.737 29.700 0.088 0.000 0.744 67 E HN 0.149 nan 8.360 nan 0.000 0.451 68 G N 0.241 109.115 108.800 0.124 0.000 2.491 68 G HA2 -0.269 3.691 3.960 0.001 0.000 0.218 68 G HA3 -0.269 3.691 3.960 0.001 0.000 0.218 68 G C 1.497 176.465 174.900 0.114 0.000 1.180 68 G CA 1.060 46.211 45.100 0.084 0.000 0.774 68 G HN 0.351 nan 8.290 nan 0.000 0.562 69 L N -1.046 120.262 121.223 0.141 0.000 2.418 69 L HA 0.267 4.607 4.340 0.001 0.000 0.218 69 L C 2.316 179.347 176.870 0.268 0.000 1.125 69 L CA 0.497 55.426 54.840 0.149 0.000 0.835 69 L CB -0.373 41.703 42.059 0.027 0.000 0.953 69 L HN 0.364 nan 8.230 nan 0.000 0.454 70 Y N -0.295 120.150 120.300 0.242 0.000 2.207 70 Y HA -0.318 4.233 4.550 0.000 0.000 0.287 70 Y C 2.532 178.500 175.900 0.114 0.000 1.156 70 Y CA 1.902 60.113 58.100 0.185 0.000 1.182 70 Y CB -0.224 38.316 38.460 0.133 0.000 0.979 70 Y HN 0.227 nan 8.280 nan 0.000 0.521 71 S N -0.043 115.763 115.700 0.178 0.000 2.400 71 S HA -0.210 4.260 4.470 0.001 0.000 0.232 71 S C 1.370 175.970 174.600 -0.001 0.000 1.025 71 S CA 1.728 59.980 58.200 0.087 0.000 0.993 71 S CB -0.289 62.977 63.200 0.110 0.000 0.808 71 S HN 0.591 nan 8.310 nan 0.000 0.478 72 E N 0.409 120.616 120.200 0.011 0.000 2.444 72 E HA 0.238 4.589 4.350 0.001 0.000 0.191 72 E C 0.929 177.524 176.600 -0.008 0.000 1.041 72 E CA -0.147 56.254 56.400 0.000 0.000 0.883 72 E CB 0.008 29.717 29.700 0.014 0.000 1.024 72 E HN 0.434 nan 8.360 nan 0.000 0.470 73 L N 0.576 121.772 121.223 -0.044 0.000 2.492 73 L HA -0.028 4.312 4.340 0.001 0.000 0.223 73 L C 1.363 178.242 176.870 0.015 0.000 1.132 73 L CA 0.303 55.151 54.840 0.014 0.000 0.850 73 L CB 0.060 42.106 42.059 -0.021 0.000 0.966 73 L HN 0.042 nan 8.230 nan 0.000 0.454 74 D N 0.497 120.871 120.400 -0.043 0.000 2.310 74 D HA -0.143 4.498 4.640 0.001 0.000 0.212 74 D C 1.263 177.555 176.300 -0.014 0.000 0.965 74 D CA 0.968 54.953 54.000 -0.025 0.000 0.879 74 D CB 0.106 40.884 40.800 -0.036 0.000 0.921 74 D HN 0.344 nan 8.370 nan 0.000 0.510 75 D N -0.433 119.954 120.400 -0.022 0.000 2.354 75 D HA 0.016 4.656 4.640 0.001 0.000 0.209 75 D C 0.649 176.906 176.300 -0.071 0.000 1.015 75 D CA 0.133 54.109 54.000 -0.039 0.000 0.867 75 D CB 0.929 41.707 40.800 -0.037 0.000 0.933 75 D HN 0.038 nan 8.370 nan 0.000 0.520 76 V N 0.799 120.663 119.914 -0.083 0.000 2.834 76 V HA 0.309 4.429 4.120 0.001 0.000 0.313 76 V C -0.193 175.750 176.094 -0.251 0.000 1.060 76 V CA -0.797 61.364 62.300 -0.233 0.000 0.989 76 V CB 2.248 33.849 31.823 -0.371 0.000 1.041 76 V HN -0.145 nan 8.190 nan 0.000 0.459 77 D N 0.374 120.530 120.400 -0.406 0.000 2.505 77 D HA 0.482 5.122 4.640 0.001 0.000 0.249 77 D C -0.492 175.545 176.300 -0.439 0.000 1.082 77 D CA -0.348 53.499 54.000 -0.255 0.000 0.839 77 D CB 1.538 42.242 40.800 -0.159 0.000 1.317 77 D HN 0.335 nan 8.370 nan 0.000 0.497 78 F N 0.906 120.836 119.950 -0.033 0.000 2.688 78 F HA 0.253 4.780 4.527 0.000 0.000 0.310 78 F C 0.954 176.737 175.800 -0.028 0.000 1.098 78 F CA -0.675 57.306 58.000 -0.032 0.000 1.228 78 F CB 0.176 39.165 39.000 -0.018 0.000 1.042 78 F HN 0.117 nan 8.300 nan 0.000 0.557 79 N N 1.283 120.040 118.700 0.095 0.000 2.359 79 N HA 0.116 4.857 4.740 0.001 0.000 0.261 79 N C 1.343 176.868 175.510 0.025 0.000 1.267 79 N CA 1.571 54.655 53.050 0.056 0.000 0.864 79 N CB 0.801 39.302 38.487 0.023 0.000 1.063 79 N HN 0.527 nan 8.380 nan 0.000 0.474 80 G N 1.622 110.438 108.800 0.027 0.000 2.205 80 G HA2 -0.306 3.654 3.960 0.001 0.000 0.261 80 G HA3 -0.306 3.654 3.960 0.001 0.000 0.261 80 G C 0.096 174.973 174.900 -0.038 0.000 0.980 80 G CA 0.194 45.291 45.100 -0.006 0.000 0.632 80 G HN 0.554 nan 8.290 nan 0.000 0.533 81 K N -0.086 120.312 120.400 -0.005 0.000 2.144 81 K HA 0.600 4.920 4.320 0.001 0.000 0.270 81 K C -0.277 176.328 176.600 0.008 0.000 1.005 81 K CA -0.795 55.471 56.287 -0.037 0.000 0.932 81 K CB 1.136 33.677 32.500 0.068 0.000 1.021 81 K HN 0.017 nan 8.250 nan 0.000 0.462 82 L N 2.654 123.855 121.223 -0.036 0.000 2.295 82 L HA 0.356 4.696 4.340 0.001 0.000 0.285 82 L C -0.664 176.330 176.870 0.207 0.000 1.035 82 L CA -0.460 54.470 54.840 0.150 0.000 0.806 82 L CB 1.608 43.850 42.059 0.305 0.000 1.214 82 L HN 0.310 nan 8.230 nan 0.000 0.426 83 V N 2.212 122.246 119.914 0.200 0.000 2.577 83 V HA 0.905 5.026 4.120 0.001 0.000 0.303 83 V C -0.075 176.016 176.094 -0.006 0.000 1.042 83 V CA -0.828 61.506 62.300 0.057 0.000 0.872 83 V CB 1.433 33.205 31.823 -0.085 0.000 0.998 83 V HN 0.858 nan 8.190 nan 0.000 0.423 84 A N 3.779 126.553 122.820 -0.077 0.000 2.354 84 A HA 0.982 5.302 4.320 0.001 0.000 0.321 84 A C -1.692 175.764 177.584 -0.212 0.000 1.125 84 A CA -0.571 51.471 52.037 0.007 0.000 0.799 84 A CB 1.453 20.511 19.000 0.097 0.000 1.293 84 A HN 0.748 nan 8.150 nan 0.000 0.452 85 Y N -0.195 120.331 120.300 0.377 0.000 2.442 85 Y HA 0.624 5.174 4.550 0.001 0.000 0.344 85 Y C -0.483 175.487 175.900 0.117 0.000 0.976 85 Y CA -0.645 57.544 58.100 0.148 0.000 1.040 85 Y CB 2.089 40.514 38.460 -0.059 0.000 1.228 85 Y HN 0.771 nan 8.280 nan 0.000 0.451 86 F N -0.435 119.482 119.950 -0.054 0.000 2.645 86 F HA 1.027 5.554 4.527 0.001 0.000 0.310 86 F C -0.641 175.011 175.800 -0.247 0.000 1.102 86 F CA -1.345 56.429 58.000 -0.377 0.000 0.952 86 F CB 1.825 40.471 39.000 -0.591 0.000 1.326 86 F HN 0.639 nan 8.300 nan 0.000 0.456 87 G N 0.184 108.796 108.800 -0.314 0.000 2.673 87 G HA2 0.546 4.506 3.960 0.001 0.000 0.292 87 G HA3 0.546 4.506 3.960 0.001 0.000 0.292 87 G C -1.607 173.164 174.900 -0.217 0.000 1.450 87 G CA -0.561 44.344 45.100 -0.325 0.000 0.837 87 G HN 0.988 nan 8.290 nan 0.000 0.505 88 T N -1.365 113.112 114.554 -0.130 0.000 2.907 88 T HA 0.837 5.187 4.350 0.001 0.000 0.284 88 T C 0.539 175.139 174.700 -0.167 0.000 1.004 88 T CA 0.092 62.132 62.100 -0.099 0.000 1.063 88 T CB 1.958 70.823 68.868 -0.005 0.000 0.992 88 T HN 1.606 nan 8.240 nan 0.000 0.483 89 G N 0.335 109.073 108.800 -0.105 0.000 2.682 89 G HA2 0.517 4.477 3.960 0.001 0.000 0.303 89 G HA3 0.517 4.477 3.960 0.001 0.000 0.303 89 G C -2.023 173.001 174.900 0.207 0.000 1.341 89 G CA -0.736 44.334 45.100 -0.050 0.000 0.784 89 G HN 0.736 nan 8.290 nan 0.000 0.497 90 D N -0.225 120.333 120.400 0.263 0.000 2.440 90 D HA 0.212 4.853 4.640 0.001 0.000 0.252 90 D C 1.302 177.699 176.300 0.161 0.000 1.180 90 D CA -0.539 53.584 54.000 0.205 0.000 0.894 90 D CB 1.556 42.464 40.800 0.181 0.000 1.111 90 D HN 0.485 nan 8.370 nan 0.000 0.544 91 Q N 2.974 122.626 119.800 -0.246 0.000 2.297 91 Q HA -0.024 4.316 4.340 0.001 0.000 0.204 91 Q C 0.997 176.877 176.000 -0.201 0.000 0.962 91 Q CA 0.848 56.256 55.803 -0.657 0.000 0.879 91 Q CB 0.279 28.280 28.738 -1.228 0.000 0.947 91 Q HN 0.520 nan 8.270 nan 0.000 0.462 92 I N 0.906 121.410 120.570 -0.110 0.000 2.494 92 I HA 0.025 4.195 4.170 0.001 0.000 0.250 92 I C 2.287 178.347 176.117 -0.094 0.000 1.112 92 I CA 0.884 62.139 61.300 -0.075 0.000 1.438 92 I CB -0.168 37.796 38.000 -0.059 0.000 1.111 92 I HN 0.336 nan 8.210 nan 0.000 0.431 93 G N -0.238 108.508 108.800 -0.090 0.000 2.511 93 G HA2 -0.145 3.815 3.960 0.001 0.000 0.217 93 G HA3 -0.145 3.815 3.960 0.001 0.000 0.217 93 G C 0.418 174.906 174.900 -0.686 0.000 1.133 93 G CA 0.433 45.346 45.100 -0.310 0.000 0.792 93 G HN 0.395 nan 8.290 nan 0.000 0.539 94 Y N -0.503 119.795 120.300 -0.003 0.000 2.555 94 Y HA 0.524 5.074 4.550 0.001 0.000 0.317 94 Y C 1.485 177.438 175.900 0.087 0.000 0.928 94 Y CA -0.599 57.519 58.100 0.029 0.000 1.116 94 Y CB 0.581 39.044 38.460 0.004 0.000 1.169 94 Y HN 0.114 nan 8.280 nan 0.000 0.627 95 A N -0.505 122.379 122.820 0.107 0.000 2.067 95 A HA -0.132 4.189 4.320 0.001 0.000 0.219 95 A C 1.587 179.306 177.584 0.225 0.000 1.158 95 A CA 1.793 53.920 52.037 0.151 0.000 0.661 95 A CB -0.090 18.948 19.000 0.064 0.000 0.801 95 A HN 0.438 nan 8.150 nan 0.000 0.452 96 D N -0.704 119.797 120.400 0.169 0.000 2.350 96 D HA 0.025 4.665 4.640 0.001 0.000 0.213 96 D C -0.186 176.224 176.300 0.183 0.000 1.031 96 D CA 0.504 54.601 54.000 0.160 0.000 0.861 96 D CB -0.070 40.788 40.800 0.097 0.000 0.926 96 D HN 0.550 nan 8.370 nan 0.000 0.520 97 N N -0.112 118.718 118.700 0.216 0.000 2.547 97 N HA 0.064 4.804 4.740 0.001 0.000 0.285 97 N C -0.834 174.780 175.510 0.174 0.000 1.600 97 N CA -0.391 52.757 53.050 0.163 0.000 0.872 97 N CB 0.435 38.998 38.487 0.127 0.000 1.412 97 N HN -0.101 nan 8.380 nan 0.000 0.489 98 F N 2.684 122.657 119.950 0.039 0.000 2.494 98 F HA 0.125 4.652 4.527 0.001 0.000 0.369 98 F C 0.741 176.415 175.800 -0.210 0.000 1.098 98 F CA 0.262 58.206 58.000 -0.093 0.000 1.154 98 F CB 0.211 39.124 39.000 -0.145 0.000 1.103 98 F HN 0.210 nan 8.300 nan 0.000 0.549 99 Q N 3.088 122.499 119.800 -0.647 0.000 2.502 99 Q HA -0.274 4.067 4.340 0.001 0.000 0.273 99 Q C 0.760 176.523 176.000 -0.394 0.000 1.127 99 Q CA 1.096 56.467 55.803 -0.720 0.000 0.952 99 Q CB -1.737 26.284 28.738 -1.195 0.000 1.333 99 Q HN 0.741 nan 8.270 nan 0.000 0.494 100 D N -0.117 120.140 120.400 -0.239 0.000 2.178 100 D HA -0.041 4.599 4.640 0.001 0.000 0.201 100 D C 1.768 177.954 176.300 -0.190 0.000 0.980 100 D CA 1.444 55.349 54.000 -0.158 0.000 0.842 100 D CB -0.019 40.725 40.800 -0.093 0.000 0.948 100 D HN 0.517 nan 8.370 nan 0.000 0.472 101 A N 1.165 123.859 122.820 -0.211 0.000 1.883 101 A HA -0.180 4.140 4.320 0.001 0.000 0.217 101 A C 2.321 179.745 177.584 -0.267 0.000 1.186 101 A CA 1.729 53.636 52.037 -0.216 0.000 0.624 101 A CB -0.943 17.953 19.000 -0.174 0.000 0.822 101 A HN 0.439 nan 8.150 nan 0.000 0.444 102 I N -2.341 118.053 120.570 -0.292 0.000 2.394 102 I HA -0.003 4.168 4.170 0.001 0.000 0.251 102 I C 2.220 178.127 176.117 -0.351 0.000 1.136 102 I CA 1.480 62.601 61.300 -0.298 0.000 1.425 102 I CB -1.012 36.831 38.000 -0.261 0.000 1.079 102 I HN 0.157 nan 8.210 nan 0.000 0.425 103 G N 2.133 110.766 108.800 -0.279 0.000 2.446 103 G HA2 -0.167 3.793 3.960 0.001 0.000 0.217 103 G HA3 -0.167 3.793 3.960 0.001 0.000 0.217 103 G C 1.679 176.455 174.900 -0.207 0.000 1.168 103 G CA 1.255 46.219 45.100 -0.227 0.000 0.771 103 G HN 0.483 nan 8.290 nan 0.000 0.551 104 I N -0.050 120.407 120.570 -0.189 0.000 2.202 104 I HA -0.107 4.063 4.170 0.001 0.000 0.242 104 I C 2.575 178.640 176.117 -0.087 0.000 1.091 104 I CA 0.374 61.584 61.300 -0.151 0.000 1.368 104 I CB -0.219 37.644 38.000 -0.228 0.000 1.058 104 I HN 0.063 nan 8.210 nan 0.000 0.410 105 L N 0.497 121.622 121.223 -0.165 0.000 2.012 105 L HA -0.226 4.115 4.340 0.001 0.000 0.210 105 L C 2.572 179.334 176.870 -0.180 0.000 1.073 105 L CA 1.781 56.541 54.840 -0.134 0.000 0.748 105 L CB -1.290 40.577 42.059 -0.321 0.000 0.891 105 L HN 0.301 nan 8.230 nan 0.000 0.431 106 E N -0.134 119.795 120.200 -0.452 0.000 2.077 106 E HA -0.261 4.089 4.350 0.001 0.000 0.193 106 E C 2.072 178.505 176.600 -0.278 0.000 0.989 106 E CA 1.341 57.342 56.400 -0.664 0.000 0.800 106 E CB 0.126 29.128 29.700 -1.164 0.000 0.746 106 E HN 0.583 nan 8.360 nan 0.000 0.452 107 E N 0.476 120.568 120.200 -0.179 0.000 2.038 107 E HA -0.252 4.098 4.350 0.001 0.000 0.195 107 E C 2.148 178.719 176.600 -0.048 0.000 1.000 107 E CA 1.720 58.072 56.400 -0.079 0.000 0.803 107 E CB -0.056 29.622 29.700 -0.037 0.000 0.750 107 E HN -0.008 nan 8.360 nan 0.000 0.448 108 K N 0.727 121.117 120.400 -0.017 0.000 2.020 108 K HA -0.170 4.150 4.320 0.001 0.000 0.212 108 K C 1.976 178.509 176.600 -0.111 0.000 1.050 108 K CA 1.863 58.119 56.287 -0.052 0.000 0.929 108 K CB -0.361 32.082 32.500 -0.096 0.000 0.714 108 K HN 0.196 nan 8.250 nan 0.000 0.443 109 I N 0.689 121.148 120.570 -0.186 0.000 2.315 109 I HA -0.234 3.937 4.170 0.001 0.000 0.248 109 I C 2.065 178.044 176.117 -0.230 0.000 1.117 109 I CA 1.390 62.462 61.300 -0.380 0.000 1.404 109 I CB -0.269 37.394 38.000 -0.562 0.000 1.071 109 I HN 0.310 nan 8.210 nan 0.000 0.419 110 S N -0.025 115.612 115.700 -0.106 0.000 2.461 110 S HA -0.211 4.259 4.470 0.001 0.000 0.228 110 S C 1.893 176.494 174.600 0.002 0.000 1.005 110 S CA 0.634 58.818 58.200 -0.026 0.000 0.942 110 S CB -0.399 62.802 63.200 0.001 0.000 0.776 110 S HN 0.529 nan 8.310 nan 0.000 0.514 111 Q N 1.443 121.237 119.800 -0.010 0.000 2.124 111 Q HA -0.043 4.297 4.340 0.001 0.000 0.202 111 Q C 1.656 177.677 176.000 0.036 0.000 0.977 111 Q CA 0.927 56.736 55.803 0.010 0.000 0.850 111 Q CB -0.009 28.729 28.738 -0.001 0.000 0.901 111 Q HN 0.394 nan 8.270 nan 0.000 0.429 112 R N -1.109 119.427 120.500 0.059 0.000 2.334 112 R HA 0.128 4.468 4.340 0.001 0.000 0.220 112 R C 0.849 177.271 176.300 0.203 0.000 0.917 112 R CA 0.793 56.983 56.100 0.150 0.000 1.073 112 R CB 0.943 31.417 30.300 0.291 0.000 1.056 112 R HN 0.512 nan 8.270 nan 0.000 0.506 113 G N -0.191 108.691 108.800 0.136 0.000 2.229 113 G HA2 -0.199 3.761 3.960 0.001 0.000 0.189 113 G HA3 -0.199 3.761 3.960 0.001 0.000 0.189 113 G C 0.463 175.443 174.900 0.133 0.000 1.000 113 G CA -0.382 44.794 45.100 0.126 0.000 0.663 113 G HN 0.488 nan 8.290 nan 0.000 0.493 114 G N 0.513 109.390 108.800 0.128 0.000 2.398 114 G HA2 0.439 4.399 3.960 0.001 0.000 0.246 114 G HA3 0.439 4.399 3.960 0.001 0.000 0.246 114 G C -0.038 174.911 174.900 0.081 0.000 1.289 114 G CA 0.176 45.331 45.100 0.091 0.000 0.869 114 G HN 0.370 nan 8.290 nan 0.000 0.543 115 K N 2.139 122.601 120.400 0.103 0.000 2.253 115 K HA 0.240 4.561 4.320 0.001 0.000 0.277 115 K C -0.068 176.623 176.600 0.151 0.000 1.053 115 K CA -0.341 56.019 56.287 0.121 0.000 0.892 115 K CB 0.577 33.147 32.500 0.117 0.000 1.102 115 K HN 0.420 nan 8.250 nan 0.000 0.469 116 T N 3.307 117.958 114.554 0.162 0.000 2.851 116 T HA 0.215 4.565 4.350 0.001 0.000 0.298 116 T C -0.100 174.660 174.700 0.100 0.000 0.977 116 T CA -0.561 61.624 62.100 0.141 0.000 1.126 116 T CB 0.678 69.578 68.868 0.053 0.000 0.916 116 T HN 0.464 nan 8.240 nan 0.000 0.529 117 V N -0.237 119.702 119.914 0.042 0.000 3.040 117 V HA 0.979 5.099 4.120 0.001 0.000 0.312 117 V C 0.573 176.627 176.094 -0.067 0.000 1.115 117 V CA -0.438 61.877 62.300 0.025 0.000 0.998 117 V CB 1.292 33.136 31.823 0.035 0.000 1.042 117 V HN 1.116 nan 8.190 nan 0.000 0.433 118 G N 0.446 109.250 108.800 0.007 0.000 2.164 118 G HA2 -0.205 3.755 3.960 0.001 0.000 0.212 118 G HA3 -0.205 3.755 3.960 0.001 0.000 0.212 118 G C -0.404 174.777 174.900 0.469 0.000 1.031 118 G CA 0.103 45.286 45.100 0.140 0.000 0.730 118 G HN 1.170 nan 8.290 nan 0.000 0.501 119 Y N -0.739 119.795 120.300 0.391 0.000 2.578 119 Y HA 0.435 4.985 4.550 0.001 0.000 0.339 119 Y C 0.919 177.125 175.900 0.509 0.000 1.231 119 Y CA 0.236 58.568 58.100 0.386 0.000 1.461 119 Y CB 0.603 39.197 38.460 0.223 0.000 1.323 119 Y HN 0.325 nan 8.280 nan 0.000 0.590 120 W N 3.729 125.271 121.300 0.403 0.000 2.715 120 W HA 0.328 4.988 4.660 0.001 0.000 0.331 120 W C -0.597 176.078 176.519 0.261 0.000 1.031 120 W CA -1.072 56.474 57.345 0.335 0.000 1.237 120 W CB 2.005 31.635 29.460 0.283 0.000 1.378 120 W HN 0.532 nan 8.180 nan 0.000 0.454 121 S N 2.102 117.592 115.700 -0.351 0.000 2.558 121 S HA -0.070 4.400 4.470 0.001 0.000 0.287 121 S C 1.318 175.843 174.600 -0.125 0.000 1.321 121 S CA 1.227 59.271 58.200 -0.259 0.000 1.048 121 S CB 0.918 63.935 63.200 -0.304 0.000 0.844 121 S HN 0.540 nan 8.310 nan 0.000 0.512 122 T N 0.494 114.973 114.554 -0.124 0.000 3.163 122 T HA 0.217 4.568 4.350 0.001 0.000 0.252 122 T C -0.414 174.512 174.700 0.378 0.000 1.056 122 T CA -0.547 61.531 62.100 -0.038 0.000 0.947 122 T CB -0.401 68.277 68.868 -0.317 0.000 1.016 122 T HN 0.523 nan 8.240 nan 0.000 0.554 123 D N 1.888 122.431 120.400 0.238 0.000 2.383 123 D HA 0.464 5.104 4.640 0.001 0.000 0.252 123 D C 1.386 177.809 176.300 0.205 0.000 1.166 123 D CA 0.875 54.980 54.000 0.176 0.000 0.879 123 D CB 0.594 41.421 40.800 0.046 0.000 1.164 123 D HN 0.418 nan 8.370 nan 0.000 0.462 124 G N 1.285 110.160 108.800 0.125 0.000 2.138 124 G HA2 -0.211 3.749 3.960 0.001 0.000 0.193 124 G HA3 -0.211 3.749 3.960 0.001 0.000 0.193 124 G C -0.543 174.240 174.900 -0.196 0.000 0.998 124 G CA -0.477 44.586 45.100 -0.062 0.000 0.668 124 G HN 0.414 nan 8.290 nan 0.000 0.516 125 Y N -0.093 120.353 120.300 0.243 0.000 2.462 125 Y HA 0.616 5.166 4.550 0.001 0.000 0.346 125 Y C -0.416 175.653 175.900 0.281 0.000 0.976 125 Y CA -1.220 57.065 58.100 0.308 0.000 1.044 125 Y CB 2.274 41.078 38.460 0.574 0.000 1.230 125 Y HN 0.072 nan 8.280 nan 0.000 0.455 126 D N 3.608 124.197 120.400 0.316 0.000 2.454 126 D HA 0.424 5.064 4.640 0.001 0.000 0.247 126 D C -1.440 174.984 176.300 0.207 0.000 1.129 126 D CA -0.294 53.812 54.000 0.177 0.000 0.877 126 D CB 0.205 41.036 40.800 0.051 0.000 1.082 126 D HN 0.289 nan 8.370 nan 0.000 0.537 127 F N 1.704 121.656 119.950 0.004 0.000 2.685 127 F HA 0.561 5.088 4.527 0.001 0.000 0.315 127 F C 0.149 175.974 175.800 0.043 0.000 1.126 127 F CA -0.973 57.026 58.000 -0.001 0.000 0.950 127 F CB 0.665 39.693 39.000 0.047 0.000 1.360 127 F HN -0.060 nan 8.300 nan 0.000 0.469 128 N N -0.385 118.354 118.700 0.065 0.000 2.428 128 N HA 0.129 4.870 4.740 0.001 0.000 0.181 128 N C -0.844 174.677 175.510 0.019 0.000 1.028 128 N CA 0.794 53.821 53.050 -0.039 0.000 0.877 128 N CB 0.064 38.565 38.487 0.023 0.000 1.064 128 N HN 0.681 nan 8.380 nan 0.000 0.434 129 D N -1.077 119.491 120.400 0.280 0.000 2.602 129 D HA 0.444 5.085 4.640 0.001 0.000 0.236 129 D C -1.471 175.122 176.300 0.488 0.000 1.209 129 D CA -0.325 53.864 54.000 0.316 0.000 0.831 129 D CB 2.193 43.092 40.800 0.166 0.000 1.478 129 D HN -0.049 nan 8.370 nan 0.000 0.438 130 S N 0.976 116.910 115.700 0.390 0.000 2.548 130 S HA 0.281 4.752 4.470 0.001 0.000 0.278 130 S C -0.235 174.456 174.600 0.152 0.000 1.150 130 S CA -0.612 57.744 58.200 0.261 0.000 0.907 130 S CB 1.178 64.543 63.200 0.275 0.000 1.108 130 S HN 0.373 nan 8.310 nan 0.000 0.459 131 K N 2.367 122.800 120.400 0.055 0.000 2.487 131 K HA 0.202 4.522 4.320 0.001 0.000 0.192 131 K C 1.476 178.069 176.600 -0.012 0.000 1.027 131 K CA 0.690 56.986 56.287 0.013 0.000 1.054 131 K CB 0.040 32.524 32.500 -0.027 0.000 0.824 131 K HN 0.594 nan 8.250 nan 0.000 0.510 132 A N 0.659 123.479 122.820 -0.001 0.000 2.251 132 A HA 0.061 4.381 4.320 0.001 0.000 0.209 132 A C 0.302 177.961 177.584 0.125 0.000 1.187 132 A CA 0.063 52.102 52.037 0.003 0.000 0.823 132 A CB 0.040 18.993 19.000 -0.079 0.000 0.846 132 A HN 0.067 nan 8.150 nan 0.000 0.486 133 L N 1.647 122.949 121.223 0.132 0.000 2.361 133 L HA 0.282 4.622 4.340 0.001 0.000 0.278 133 L C 0.026 176.944 176.870 0.080 0.000 1.113 133 L CA 0.537 55.444 54.840 0.111 0.000 0.849 133 L CB 0.229 42.356 42.059 0.113 0.000 1.155 133 L HN 0.180 nan 8.230 nan 0.000 0.452 134 R N 4.127 124.681 120.500 0.091 0.000 2.468 134 R HA 0.284 4.624 4.340 0.001 0.000 0.302 134 R C -0.110 176.193 176.300 0.005 0.000 1.041 134 R CA -0.636 55.508 56.100 0.074 0.000 0.899 134 R CB 0.912 31.323 30.300 0.184 0.000 1.167 134 R HN 0.531 nan 8.270 nan 0.000 0.483 135 N N 1.356 120.044 118.700 -0.021 0.000 2.714 135 N HA -0.222 4.519 4.740 0.001 0.000 0.250 135 N C 0.803 176.278 175.510 -0.058 0.000 1.117 135 N CA 1.792 54.810 53.050 -0.053 0.000 0.719 135 N CB -0.893 37.535 38.487 -0.098 0.000 1.081 135 N HN 1.077 nan 8.380 nan 0.000 0.557 136 G N -2.080 106.694 108.800 -0.043 0.000 2.176 136 G HA2 -0.320 3.640 3.960 0.001 0.000 0.232 136 G HA3 -0.320 3.640 3.960 0.001 0.000 0.232 136 G C 0.052 174.898 174.900 -0.091 0.000 0.986 136 G CA 0.594 45.657 45.100 -0.060 0.000 0.643 136 G HN 0.512 nan 8.290 nan 0.000 0.522 137 K N -0.481 119.881 120.400 -0.062 0.000 2.221 137 K HA 0.673 4.994 4.320 0.001 0.000 0.243 137 K C -0.228 176.380 176.600 0.014 0.000 0.968 137 K CA -1.060 55.203 56.287 -0.040 0.000 0.846 137 K CB 0.975 33.524 32.500 0.080 0.000 1.141 137 K HN -0.031 nan 8.250 nan 0.000 0.434 138 F N 0.970 121.007 119.950 0.146 0.000 2.563 138 F HA -0.057 4.470 4.527 0.001 0.000 0.363 138 F C 1.670 177.592 175.800 0.203 0.000 1.123 138 F CA -0.163 57.894 58.000 0.095 0.000 1.307 138 F CB 0.379 39.385 39.000 0.011 0.000 1.115 138 F HN 0.249 nan 8.300 nan 0.000 0.592 139 V N 2.577 122.670 119.914 0.299 0.000 2.867 139 V HA 0.062 4.183 4.120 0.001 0.000 0.260 139 V C 0.989 177.101 176.094 0.031 0.000 1.099 139 V CA 1.929 64.290 62.300 0.102 0.000 1.122 139 V CB -0.769 30.995 31.823 -0.099 0.000 0.708 139 V HN 0.915 nan 8.190 nan 0.000 0.490 140 G N -1.523 107.366 108.800 0.147 0.000 2.554 140 G HA2 0.431 4.391 3.960 0.001 0.000 0.306 140 G HA3 0.431 4.391 3.960 0.001 0.000 0.306 140 G C -1.724 173.099 174.900 -0.127 0.000 1.320 140 G CA -0.551 44.652 45.100 0.172 0.000 0.800 140 G HN 0.063 nan 8.290 nan 0.000 0.481 141 L N 1.188 121.968 121.223 -0.739 0.000 2.410 141 L HA 0.657 4.998 4.340 0.001 0.000 0.273 141 L C 0.639 176.994 176.870 -0.858 0.000 1.144 141 L CA -0.024 54.028 54.840 -1.313 0.000 0.863 141 L CB 0.601 41.229 42.059 -2.385 0.000 1.140 141 L HN 0.889 nan 8.230 nan 0.000 0.463 142 A N 7.040 129.381 122.820 -0.798 0.000 2.258 142 A HA 0.689 5.009 4.320 0.001 0.000 0.316 142 A C -0.900 176.535 177.584 -0.247 0.000 1.279 142 A CA -0.575 51.040 52.037 -0.703 0.000 0.876 142 A CB 0.183 18.350 19.000 -1.389 0.000 1.170 142 A HN 0.701 nan 8.150 nan 0.000 0.520 143 L N 1.783 122.883 121.223 -0.204 0.000 2.331 143 L HA 0.547 4.888 4.340 0.001 0.000 0.275 143 L C -0.351 176.568 176.870 0.081 0.000 1.022 143 L CA -0.634 54.185 54.840 -0.035 0.000 0.812 143 L CB 1.803 43.812 42.059 -0.084 0.000 1.257 143 L HN 0.586 nan 8.230 nan 0.000 0.435 144 D N 1.066 121.551 120.400 0.141 0.000 2.408 144 D HA 0.141 4.782 4.640 0.001 0.000 0.261 144 D C 0.339 176.680 176.300 0.068 0.000 1.190 144 D CA -0.263 53.830 54.000 0.154 0.000 0.910 144 D CB 1.457 42.375 40.800 0.196 0.000 1.097 144 D HN 0.515 nan 8.370 nan 0.000 0.522 145 E N 1.282 121.509 120.200 0.045 0.000 2.482 145 E HA -0.026 4.325 4.350 0.001 0.000 0.196 145 E C 0.717 177.333 176.600 0.027 0.000 1.047 145 E CA 0.718 57.135 56.400 0.028 0.000 0.869 145 E CB 0.431 30.146 29.700 0.024 0.000 0.836 145 E HN 0.369 nan 8.360 nan 0.000 0.520 146 D N -0.610 119.809 120.400 0.032 0.000 2.301 146 D HA 0.045 4.685 4.640 0.001 0.000 0.206 146 D C 0.870 177.181 176.300 0.018 0.000 0.979 146 D CA 0.557 54.573 54.000 0.027 0.000 0.874 146 D CB 0.251 41.070 40.800 0.031 0.000 0.968 146 D HN 0.200 nan 8.370 nan 0.000 0.510 147 N N -0.205 118.505 118.700 0.016 0.000 2.211 147 N HA 0.052 4.793 4.740 0.001 0.000 0.216 147 N C 0.217 175.724 175.510 -0.004 0.000 1.240 147 N CA 0.108 53.158 53.050 0.000 0.000 0.895 147 N CB 1.056 39.534 38.487 -0.015 0.000 1.102 147 N HN 0.116 nan 8.380 nan 0.000 0.498 148 Q N 0.648 120.451 119.800 0.005 0.000 2.227 148 Q HA 0.191 4.532 4.340 0.001 0.000 0.332 148 Q C 0.419 176.419 176.000 0.001 0.000 0.878 148 Q CA -0.101 55.699 55.803 -0.006 0.000 1.120 148 Q CB 0.788 29.512 28.738 -0.023 0.000 1.315 148 Q HN 0.170 nan 8.270 nan 0.000 0.414 149 S N -0.188 115.514 115.700 0.004 0.000 2.515 149 S HA -0.125 4.345 4.470 0.001 0.000 0.231 149 S C 1.318 175.916 174.600 -0.002 0.000 0.987 149 S CA 1.165 59.367 58.200 0.003 0.000 0.936 149 S CB -0.008 63.195 63.200 0.005 0.000 0.766 149 S HN 0.495 nan 8.310 nan 0.000 0.528 150 D N 1.285 121.683 120.400 -0.003 0.000 2.340 150 D HA 0.031 4.671 4.640 0.001 0.000 0.220 150 D C 1.497 177.796 176.300 -0.001 0.000 1.039 150 D CA 0.132 54.130 54.000 -0.003 0.000 0.866 150 D CB -0.262 40.535 40.800 -0.004 0.000 0.913 150 D HN 0.497 nan 8.370 nan 0.000 0.523 151 L N -0.210 121.011 121.223 -0.002 0.000 2.515 151 L HA 0.083 4.423 4.340 0.001 0.000 0.223 151 L C 2.127 179.005 176.870 0.013 0.000 1.079 151 L CA 0.303 55.148 54.840 0.009 0.000 0.857 151 L CB -0.231 41.825 42.059 -0.006 0.000 1.050 151 L HN -0.083 nan 8.230 nan 0.000 0.476 152 T N 0.021 114.572 114.554 -0.005 0.000 2.653 152 T HA -0.220 4.130 4.350 0.001 0.000 0.268 152 T C 1.319 175.995 174.700 -0.040 0.000 1.035 152 T CA 1.995 64.077 62.100 -0.030 0.000 1.154 152 T CB -0.192 68.656 68.868 -0.032 0.000 0.862 152 T HN 0.273 nan 8.240 nan 0.000 0.441 153 D N 1.058 121.444 120.400 -0.022 0.000 2.087 153 D HA -0.088 4.552 4.640 0.001 0.000 0.192 153 D C 2.075 178.373 176.300 -0.004 0.000 0.993 153 D CA 1.061 55.048 54.000 -0.021 0.000 0.828 153 D CB -0.508 40.284 40.800 -0.013 0.000 0.968 153 D HN 0.276 nan 8.370 nan 0.000 0.448 154 D N -0.031 120.383 120.400 0.024 0.000 2.218 154 D HA -0.085 4.555 4.640 0.001 0.000 0.204 154 D C 2.141 178.505 176.300 0.108 0.000 0.976 154 D CA 0.510 54.547 54.000 0.061 0.000 0.853 154 D CB -0.057 40.787 40.800 0.074 0.000 0.939 154 D HN 0.189 nan 8.370 nan 0.000 0.481 155 R N 0.054 120.602 120.500 0.080 0.000 2.066 155 R HA 0.012 4.352 4.340 0.001 0.000 0.232 155 R C 2.525 178.764 176.300 -0.100 0.000 1.131 155 R CA 0.652 56.776 56.100 0.039 0.000 0.955 155 R CB -0.183 30.079 30.300 -0.064 0.000 0.851 155 R HN 0.202 nan 8.270 nan 0.000 0.432 156 I N 0.841 121.350 120.570 -0.102 0.000 2.142 156 I HA -0.322 3.849 4.170 0.001 0.000 0.240 156 I C 2.550 178.664 176.117 -0.006 0.000 1.078 156 I CA 1.383 62.633 61.300 -0.084 0.000 1.343 156 I CB -0.270 37.661 38.000 -0.115 0.000 1.046 156 I HN 0.136 nan 8.210 nan 0.000 0.405 157 K N 0.494 120.888 120.400 -0.011 0.000 2.020 157 K HA -0.246 4.074 4.320 0.001 0.000 0.212 157 K C 2.394 179.012 176.600 0.030 0.000 1.050 157 K CA 2.081 58.358 56.287 -0.016 0.000 0.929 157 K CB -0.224 32.274 32.500 -0.004 0.000 0.714 157 K HN 0.107 nan 8.250 nan 0.000 0.443 158 S N -0.401 115.373 115.700 0.125 0.000 2.359 158 S HA -0.201 4.269 4.470 0.001 0.000 0.224 158 S C 1.618 176.381 174.600 0.270 0.000 1.035 158 S CA 1.555 59.886 58.200 0.220 0.000 1.018 158 S CB -0.426 63.003 63.200 0.383 0.000 0.876 158 S HN 0.592 nan 8.310 nan 0.000 0.448 159 W N 1.579 122.902 121.300 0.038 0.000 2.381 159 W HA -0.006 4.654 4.660 0.001 0.000 0.301 159 W C 2.037 178.507 176.519 -0.082 0.000 1.205 159 W CA 1.038 58.380 57.345 -0.004 0.000 1.285 159 W CB -0.670 28.607 29.460 -0.305 0.000 1.133 159 W HN 0.096 nan 8.180 nan 0.000 0.521 160 V N 1.078 120.910 119.914 -0.137 0.000 2.358 160 V HA -0.249 3.871 4.120 0.001 0.000 0.246 160 V C 2.467 178.301 176.094 -0.434 0.000 1.047 160 V CA 2.070 64.071 62.300 -0.498 0.000 1.035 160 V CB -1.627 29.831 31.823 -0.609 0.000 0.658 160 V HN 0.252 nan 8.190 nan 0.000 0.452 161 A N -0.252 122.431 122.820 -0.228 0.000 1.933 161 A HA -0.306 4.014 4.320 0.001 0.000 0.218 161 A C 2.261 179.785 177.584 -0.100 0.000 1.175 161 A CA 2.083 54.038 52.037 -0.137 0.000 0.628 161 A CB -0.533 18.431 19.000 -0.060 0.000 0.814 161 A HN 0.658 nan 8.150 nan 0.000 0.444 162 Q N -0.197 119.553 119.800 -0.084 0.000 2.061 162 Q HA -0.152 4.188 4.340 0.001 0.000 0.204 162 Q C 1.955 177.825 176.000 -0.216 0.000 0.984 162 Q CA 1.754 57.507 55.803 -0.084 0.000 0.846 162 Q CB -0.314 28.440 28.738 0.027 0.000 0.902 162 Q HN 0.629 nan 8.270 nan 0.000 0.421 163 L N 0.425 121.402 121.223 -0.410 0.000 2.017 163 L HA -0.196 4.145 4.340 0.001 0.000 0.208 163 L C 2.616 179.326 176.870 -0.267 0.000 1.073 163 L CA 1.548 56.054 54.840 -0.556 0.000 0.745 163 L CB -0.429 41.224 42.059 -0.678 0.000 0.894 163 L HN 0.262 nan 8.230 nan 0.000 0.432 164 K N -0.591 119.798 120.400 -0.019 0.000 2.127 164 K HA -0.243 4.077 4.320 0.001 0.000 0.208 164 K C 2.370 179.010 176.600 0.067 0.000 1.047 164 K CA 1.857 58.225 56.287 0.136 0.000 0.927 164 K CB -0.261 32.281 32.500 0.069 0.000 0.716 164 K HN 0.209 nan 8.250 nan 0.000 0.450 165 S N 1.071 116.768 115.700 -0.004 0.000 2.338 165 S HA -0.138 4.332 4.470 0.001 0.000 0.218 165 S C 1.770 176.388 174.600 0.031 0.000 1.032 165 S CA 1.106 59.315 58.200 0.015 0.000 0.999 165 S CB -0.076 63.125 63.200 0.001 0.000 0.905 165 S HN 0.243 nan 8.310 nan 0.000 0.439 166 E N 0.014 120.191 120.200 -0.038 0.000 2.204 166 E HA -0.094 4.256 4.350 0.001 0.000 0.195 166 E C 1.311 177.999 176.600 0.147 0.000 0.990 166 E CA 0.805 57.201 56.400 -0.006 0.000 0.821 166 E CB -0.292 29.343 29.700 -0.108 0.000 0.750 166 E HN 0.570 nan 8.360 nan 0.000 0.477 167 F N 0.498 120.492 119.950 0.073 0.000 2.797 167 F HA 0.231 4.758 4.527 0.001 0.000 0.302 167 F C 1.631 177.469 175.800 0.063 0.000 1.130 167 F CA 0.172 58.231 58.000 0.098 0.000 1.387 167 F CB -0.426 38.520 39.000 -0.091 0.000 1.107 167 F HN 0.020 nan 8.300 nan 0.000 0.577 168 G N 1.442 110.378 108.800 0.225 0.000 2.341 168 G HA2 -0.310 3.650 3.960 0.001 0.000 0.292 168 G HA3 -0.310 3.650 3.960 0.001 0.000 0.292 168 G C 0.444 175.395 174.900 0.085 0.000 1.021 168 G CA 0.286 45.469 45.100 0.138 0.000 0.905 168 G HN 0.332 nan 8.290 nan 0.000 0.508 169 L N 0.000 121.272 121.223 0.081 0.000 2.949 169 L HA 0.000 4.340 4.340 0.001 0.000 0.249 169 L CA 0.000 54.865 54.840 0.041 0.000 0.813 169 L CB 0.000 42.103 42.059 0.073 0.000 0.961 169 L HN 0.000 nan 8.230 nan 0.000 0.502