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 2bkc_1_A DATA FIRST_RESID 7 DATA SEQUENCE VDTKEFLNHQ VANLNVFTVK IHQIHWYMRG HNFFTLGEKM DDLYSEFGEQ DATA SEQUENCE MDEVAERLLA IGGSPFSTLK EFLENASVEE APYTKPKTMD QLMEDLVGTL DATA SEQUENCE ELLRDEYKQG IELTDKEGDD VTNDMLIAFK ASIDKHIWMF KAFLGKAPLE 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 7 V HA 0.000 nan 4.120 nan 0.000 0.244 7 V C 0.000 176.121 176.094 0.045 0.000 1.182 7 V CA 0.000 62.332 62.300 0.053 0.000 1.235 7 V CB 0.000 31.873 31.823 0.083 0.000 1.184 8 D N 1.473 121.904 120.400 0.052 0.000 2.592 8 D HA 0.577 5.221 4.640 0.006 0.000 0.259 8 D C 1.033 177.375 176.300 0.070 0.000 1.144 8 D CA 0.269 54.293 54.000 0.039 0.000 1.080 8 D CB 1.031 41.844 40.800 0.022 0.000 1.225 8 D HN 0.475 nan 8.370 nan 0.000 0.619 9 T N -0.295 114.283 114.554 0.041 0.000 2.624 9 T HA -0.192 4.161 4.350 0.006 0.000 0.268 9 T C 1.531 176.289 174.700 0.097 0.000 1.041 9 T CA 1.998 64.133 62.100 0.058 0.000 1.159 9 T CB -0.315 68.559 68.868 0.010 0.000 0.863 9 T HN 0.404 nan 8.240 nan 0.000 0.434 10 K N 0.778 121.208 120.400 0.049 0.000 2.063 10 K HA -0.112 4.211 4.320 0.006 0.000 0.208 10 K C 2.432 179.049 176.600 0.027 0.000 1.048 10 K CA 1.456 57.758 56.287 0.024 0.000 0.928 10 K CB -0.114 32.382 32.500 -0.006 0.000 0.713 10 K HN 0.475 nan 8.250 nan 0.000 0.442 11 E N -0.162 120.072 120.200 0.057 0.000 2.216 11 E HA -0.130 4.223 4.350 0.006 0.000 0.192 11 E C 1.736 178.410 176.600 0.123 0.000 0.988 11 E CA 0.479 56.919 56.400 0.067 0.000 0.834 11 E CB -0.062 29.685 29.700 0.077 0.000 0.772 11 E HN 0.223 nan 8.360 nan 0.000 0.479 12 F N 1.429 121.402 119.950 0.038 0.000 2.051 12 F HA -0.231 4.299 4.527 0.005 0.000 0.296 12 F C 1.912 177.763 175.800 0.086 0.000 1.122 12 F CA 1.039 59.077 58.000 0.063 0.000 1.201 12 F CB -0.137 38.872 39.000 0.014 0.000 0.978 12 F HN -0.054 nan 8.300 nan 0.000 0.472 13 L N 1.074 122.383 121.223 0.143 0.000 2.013 13 L HA -0.295 4.048 4.340 0.006 0.000 0.212 13 L C 2.265 179.106 176.870 -0.050 0.000 1.073 13 L CA 1.793 56.654 54.840 0.034 0.000 0.753 13 L CB -1.739 40.365 42.059 0.074 0.000 0.890 13 L HN 0.234 nan 8.230 nan 0.000 0.432 14 N N -1.223 117.443 118.700 -0.056 0.000 2.166 14 N HA -0.235 4.509 4.740 0.006 0.000 0.186 14 N C 1.999 177.600 175.510 0.152 0.000 1.019 14 N CA 1.274 54.254 53.050 -0.116 0.000 0.856 14 N CB -0.129 38.060 38.487 -0.496 0.000 0.993 14 N HN 0.515 nan 8.380 nan 0.000 0.426 15 H N 0.056 119.153 119.070 0.045 0.000 2.421 15 H HA 0.029 4.589 4.556 0.006 0.000 0.298 15 H C 1.473 176.770 175.328 -0.051 0.000 1.087 15 H CA 1.570 57.654 56.048 0.060 0.000 1.330 15 H CB 0.196 29.916 29.762 -0.071 0.000 1.388 15 H HN 0.131 nan 8.280 nan 0.000 0.526 16 Q N -0.243 119.427 119.800 -0.216 0.000 2.245 16 Q HA -0.006 4.337 4.340 0.006 0.000 0.201 16 Q C 2.618 178.562 176.000 -0.093 0.000 0.955 16 Q CA 0.741 56.432 55.803 -0.187 0.000 0.870 16 Q CB -0.236 28.382 28.738 -0.201 0.000 0.945 16 Q HN 0.400 nan 8.270 nan 0.000 0.461 17 V N 1.306 121.196 119.914 -0.040 0.000 2.295 17 V HA -0.283 3.840 4.120 0.006 0.000 0.246 17 V C 2.353 178.351 176.094 -0.160 0.000 1.049 17 V CA 1.919 64.199 62.300 -0.034 0.000 1.024 17 V CB -1.175 30.706 31.823 0.096 0.000 0.648 17 V HN 0.324 nan 8.190 nan 0.000 0.447 18 A N 0.443 123.260 122.820 -0.004 0.000 1.865 18 A HA -0.278 4.046 4.320 0.006 0.000 0.217 18 A C 2.068 179.500 177.584 -0.254 0.000 1.191 18 A CA 2.328 54.306 52.037 -0.098 0.000 0.623 18 A CB -0.814 18.183 19.000 -0.004 0.000 0.826 18 A HN 0.584 nan 8.150 nan 0.000 0.444 19 N N -0.368 118.172 118.700 -0.266 0.000 2.166 19 N HA -0.104 4.639 4.740 0.006 0.000 0.186 19 N C 1.373 176.805 175.510 -0.130 0.000 1.019 19 N CA 1.165 54.087 53.050 -0.213 0.000 0.856 19 N CB -0.430 37.933 38.487 -0.207 0.000 0.993 19 N HN 0.313 nan 8.380 nan 0.000 0.426 20 L N 1.257 122.407 121.223 -0.120 0.000 2.179 20 L HA 0.058 4.401 4.340 0.006 0.000 0.208 20 L C 1.766 178.537 176.870 -0.165 0.000 1.096 20 L CA 1.057 55.869 54.840 -0.046 0.000 0.779 20 L CB -0.751 41.301 42.059 -0.012 0.000 0.922 20 L HN 0.207 nan 8.230 nan 0.000 0.443 21 N N -0.785 117.695 118.700 -0.367 0.000 2.270 21 N HA -0.082 4.661 4.740 0.006 0.000 0.181 21 N C 1.814 177.182 175.510 -0.237 0.000 1.016 21 N CA 1.024 53.802 53.050 -0.453 0.000 0.870 21 N CB 0.303 38.119 38.487 -1.119 0.000 0.979 21 N HN 0.176 nan 8.380 nan 0.000 0.431 22 V N 1.102 120.914 119.914 -0.169 0.000 2.379 22 V HA -0.159 3.964 4.120 0.006 0.000 0.245 22 V C 2.043 178.138 176.094 0.001 0.000 1.044 22 V CA 1.040 63.309 62.300 -0.053 0.000 1.036 22 V CB -0.616 31.185 31.823 -0.036 0.000 0.664 22 V HN 0.137 nan 8.190 nan 0.000 0.453 23 F N 1.578 121.408 119.950 -0.200 0.000 2.075 23 F HA -0.196 4.335 4.527 0.006 0.000 0.297 23 F C 2.543 178.188 175.800 -0.260 0.000 1.113 23 F CA 2.247 60.101 58.000 -0.243 0.000 1.218 23 F CB -1.085 37.736 39.000 -0.298 0.000 0.984 23 F HN 0.099 nan 8.300 nan 0.000 0.472 24 T N 0.230 114.592 114.554 -0.320 0.000 2.653 24 T HA -0.196 4.157 4.350 0.006 0.000 0.268 24 T C 2.243 176.771 174.700 -0.286 0.000 1.035 24 T CA 1.963 63.798 62.100 -0.441 0.000 1.154 24 T CB -0.644 67.959 68.868 -0.442 0.000 0.862 24 T HN 0.113 nan 8.240 nan 0.000 0.441 25 V N 1.185 120.997 119.914 -0.170 0.000 2.427 25 V HA -0.115 4.008 4.120 0.006 0.000 0.248 25 V C 2.445 178.447 176.094 -0.152 0.000 1.051 25 V CA 1.647 63.880 62.300 -0.111 0.000 1.048 25 V CB -0.476 31.345 31.823 -0.003 0.000 0.666 25 V HN 0.454 nan 8.190 nan 0.000 0.456 26 K N -0.131 120.193 120.400 -0.126 0.000 2.147 26 K HA -0.140 4.184 4.320 0.006 0.000 0.205 26 K C 2.058 178.524 176.600 -0.223 0.000 1.049 26 K CA 1.412 57.634 56.287 -0.108 0.000 0.936 26 K CB -0.180 32.317 32.500 -0.005 0.000 0.722 26 K HN 0.424 nan 8.250 nan 0.000 0.446 27 I N 0.474 120.815 120.570 -0.380 0.000 2.252 27 I HA -0.283 3.891 4.170 0.006 0.000 0.245 27 I C 2.196 178.093 176.117 -0.368 0.000 1.102 27 I CA 1.036 62.080 61.300 -0.427 0.000 1.385 27 I CB -0.276 37.393 38.000 -0.551 0.000 1.064 27 I HN 0.259 nan 8.210 nan 0.000 0.414 28 H N 0.389 119.091 119.070 -0.614 0.000 2.319 28 H HA -0.246 4.312 4.556 0.004 0.000 0.299 28 H C 2.101 176.710 175.328 -1.199 0.000 1.092 28 H CA 1.751 57.076 56.048 -1.206 0.000 1.302 28 H CB -0.533 28.313 29.762 -1.527 0.000 1.373 28 H HN 0.385 nan 8.280 nan 0.000 0.497 29 Q N 0.279 119.770 119.800 -0.515 0.000 2.096 29 Q HA -0.169 4.174 4.340 0.006 0.000 0.208 29 Q C 2.342 178.309 176.000 -0.055 0.000 0.993 29 Q CA 2.084 57.818 55.803 -0.115 0.000 0.862 29 Q CB -0.242 28.531 28.738 0.058 0.000 0.915 29 Q HN 0.447 nan 8.270 nan 0.000 0.416 30 I N -0.362 120.137 120.570 -0.118 0.000 2.127 30 I HA -0.319 3.855 4.170 0.006 0.000 0.241 30 I C 2.445 178.500 176.117 -0.103 0.000 1.075 30 I CA 1.779 63.025 61.300 -0.090 0.000 1.334 30 I CB -0.406 37.507 38.000 -0.146 0.000 1.040 30 I HN 0.387 nan 8.210 nan 0.000 0.405 31 H N 0.001 118.899 119.070 -0.287 0.000 2.293 31 H HA -0.233 4.327 4.556 0.006 0.000 0.300 31 H C 1.929 177.172 175.328 -0.140 0.000 1.082 31 H CA 2.161 58.046 56.048 -0.271 0.000 1.308 31 H CB -0.074 29.480 29.762 -0.347 0.000 1.375 31 H HN 0.251 nan 8.280 nan 0.000 0.495 32 W N -0.157 121.049 121.300 -0.158 0.000 2.374 32 W HA -0.135 4.527 4.660 0.004 0.000 0.288 32 W C 1.191 177.380 176.519 -0.551 0.000 1.218 32 W CA 0.906 58.014 57.345 -0.395 0.000 1.245 32 W CB -0.999 28.097 29.460 -0.606 0.000 1.126 32 W HN 0.391 nan 8.180 nan 0.000 0.545 33 Y N -1.503 118.764 120.300 -0.055 0.000 2.507 33 Y HA 0.176 4.730 4.550 0.007 0.000 0.254 33 Y C 1.072 176.907 175.900 -0.108 0.000 1.171 33 Y CA -0.864 57.080 58.100 -0.260 0.000 1.238 33 Y CB -0.271 37.645 38.460 -0.906 0.000 1.148 33 Y HN -0.379 nan 8.280 nan 0.000 0.525 34 M N 1.747 121.379 119.600 0.052 0.000 2.248 34 M HA 0.167 4.650 4.480 0.006 0.000 0.345 34 M C -0.465 175.958 176.300 0.205 0.000 1.243 34 M CA 0.524 55.868 55.300 0.074 0.000 1.090 34 M CB 0.125 32.668 32.600 -0.095 0.000 1.683 34 M HN 0.131 nan 8.290 nan 0.000 0.450 35 R N 2.502 123.093 120.500 0.150 0.000 2.836 35 R HA 0.880 5.223 4.340 0.006 0.000 0.269 35 R C -0.324 176.027 176.300 0.085 0.000 1.010 35 R CA -0.600 55.560 56.100 0.099 0.000 0.930 35 R CB 1.803 32.141 30.300 0.063 0.000 1.218 35 R HN 1.019 nan 8.270 nan 0.000 0.473 36 G N 0.058 108.886 108.800 0.047 0.000 2.566 36 G HA2 -0.260 3.703 3.960 0.006 0.000 0.599 36 G HA3 -0.260 3.703 3.960 0.006 0.000 0.599 36 G C 0.303 175.262 174.900 0.098 0.000 1.292 36 G CA 0.215 45.361 45.100 0.077 0.000 0.922 36 G HN 1.043 nan 8.290 nan 0.000 0.514 37 H N -0.508 118.609 119.070 0.079 0.000 2.460 37 H HA -0.015 4.544 4.556 0.006 0.000 0.297 37 H C 1.710 177.126 175.328 0.147 0.000 1.103 37 H CA 2.170 58.281 56.048 0.104 0.000 1.292 37 H CB -0.192 29.622 29.762 0.087 0.000 1.376 37 H HN 0.441 nan 8.280 nan 0.000 0.531 38 N N -0.365 118.214 118.700 -0.201 0.000 2.370 38 N HA 0.050 4.793 4.740 0.006 0.000 0.198 38 N C 0.534 176.026 175.510 -0.031 0.000 1.156 38 N CA 0.098 53.084 53.050 -0.108 0.000 0.839 38 N CB -0.097 38.346 38.487 -0.073 0.000 0.989 38 N HN 0.279 nan 8.380 nan 0.000 0.468 39 F N 0.580 120.410 119.950 -0.201 0.000 2.102 39 F HA -0.121 4.410 4.527 0.007 0.000 0.298 39 F C 1.294 176.863 175.800 -0.384 0.000 1.105 39 F CA 1.590 59.372 58.000 -0.363 0.000 1.239 39 F CB -0.122 38.541 39.000 -0.562 0.000 0.991 39 F HN -0.003 nan 8.300 nan 0.000 0.474 40 F N -0.795 119.179 119.950 0.041 0.000 2.163 40 F HA -0.118 4.412 4.527 0.005 0.000 0.297 40 F C 2.814 178.556 175.800 -0.097 0.000 1.094 40 F CA 1.506 59.475 58.000 -0.051 0.000 1.290 40 F CB -1.229 37.822 39.000 0.086 0.000 1.017 40 F HN -0.042 nan 8.300 nan 0.000 0.483 41 T N -0.066 114.555 114.554 0.112 0.000 2.777 41 T HA -0.117 4.236 4.350 0.006 0.000 0.266 41 T C 1.894 176.552 174.700 -0.069 0.000 1.040 41 T CA 1.146 63.269 62.100 0.039 0.000 1.141 41 T CB -0.243 68.663 68.868 0.064 0.000 0.868 41 T HN -0.025 nan 8.240 nan 0.000 0.444 42 L N 0.999 122.131 121.223 -0.152 0.000 2.240 42 L HA 0.330 4.673 4.340 0.006 0.000 0.211 42 L C 2.735 179.480 176.870 -0.208 0.000 1.106 42 L CA 1.353 56.067 54.840 -0.210 0.000 0.793 42 L CB -1.434 40.473 42.059 -0.253 0.000 0.927 42 L HN 0.413 nan 8.230 nan 0.000 0.446 43 G N -0.905 107.695 108.800 -0.333 0.000 2.480 43 G HA2 -0.321 3.643 3.960 0.006 0.000 0.216 43 G HA3 -0.321 3.643 3.960 0.006 0.000 0.216 43 G C 1.542 176.454 174.900 0.020 0.000 1.200 43 G CA 0.813 45.701 45.100 -0.353 0.000 0.782 43 G HN 0.375 nan 8.290 nan 0.000 0.554 44 E N -0.148 120.049 120.200 -0.004 0.000 2.065 44 E HA -0.215 4.138 4.350 0.006 0.000 0.201 44 E C 2.476 179.090 176.600 0.025 0.000 1.016 44 E CA 1.543 57.962 56.400 0.032 0.000 0.818 44 E CB -0.026 29.690 29.700 0.027 0.000 0.749 44 E HN 0.139 nan 8.360 nan 0.000 0.453 45 K N -0.414 119.991 120.400 0.008 0.000 2.209 45 K HA -0.059 4.264 4.320 0.006 0.000 0.204 45 K C 1.792 178.422 176.600 0.050 0.000 1.048 45 K CA 1.058 57.368 56.287 0.038 0.000 0.940 45 K CB -0.001 32.530 32.500 0.052 0.000 0.729 45 K HN 0.203 nan 8.250 nan 0.000 0.451 46 M N 0.418 120.027 119.600 0.016 0.000 2.236 46 M HA -0.068 4.415 4.480 0.006 0.000 0.266 46 M C 1.086 177.355 176.300 -0.052 0.000 1.070 46 M CA 1.228 56.509 55.300 -0.032 0.000 1.137 46 M CB -0.721 31.887 32.600 0.013 0.000 1.378 46 M HN 0.022 nan 8.290 nan 0.000 0.426 47 D N 1.245 121.616 120.400 -0.048 0.000 2.106 47 D HA -0.179 4.464 4.640 0.006 0.000 0.191 47 D C 1.533 177.846 176.300 0.020 0.000 0.997 47 D CA 1.383 55.346 54.000 -0.061 0.000 0.834 47 D CB -0.249 40.529 40.800 -0.037 0.000 0.956 47 D HN 0.287 nan 8.370 nan 0.000 0.448 48 D N -0.138 120.279 120.400 0.029 0.000 2.144 48 D HA -0.115 4.529 4.640 0.006 0.000 0.199 48 D C 2.170 178.502 176.300 0.054 0.000 0.984 48 D CA 0.324 54.352 54.000 0.045 0.000 0.834 48 D CB -0.258 40.576 40.800 0.056 0.000 0.955 48 D HN 0.138 nan 8.370 nan 0.000 0.465 49 L N -0.318 120.931 121.223 0.043 0.000 2.072 49 L HA -0.102 4.242 4.340 0.006 0.000 0.205 49 L C 2.220 179.115 176.870 0.040 0.000 1.079 49 L CA 1.193 56.068 54.840 0.057 0.000 0.752 49 L CB -0.689 41.318 42.059 -0.088 0.000 0.906 49 L HN 0.012 nan 8.230 nan 0.000 0.436 50 Y N -0.227 119.957 120.300 -0.194 0.000 2.069 50 Y HA -0.380 4.172 4.550 0.003 0.000 0.278 50 Y C 2.654 178.462 175.900 -0.153 0.000 1.175 50 Y CA 2.307 60.249 58.100 -0.264 0.000 1.134 50 Y CB -0.286 37.974 38.460 -0.334 0.000 0.965 50 Y HN 0.226 nan 8.280 nan 0.000 0.498 51 S N -0.300 115.391 115.700 -0.014 0.000 2.368 51 S HA -0.239 4.235 4.470 0.006 0.000 0.225 51 S C 1.899 176.417 174.600 -0.138 0.000 1.030 51 S CA 1.421 59.579 58.200 -0.068 0.000 0.999 51 S CB -0.403 62.801 63.200 0.006 0.000 0.844 51 S HN 0.616 nan 8.310 nan 0.000 0.459 52 E N 0.278 120.411 120.200 -0.110 0.000 2.047 52 E HA -0.121 4.232 4.350 0.006 0.000 0.191 52 E C 1.438 177.786 176.600 -0.420 0.000 0.987 52 E CA 1.028 57.294 56.400 -0.224 0.000 0.799 52 E CB -0.145 29.432 29.700 -0.205 0.000 0.752 52 E HN 0.523 nan 8.360 nan 0.000 0.449 53 F N 0.299 120.085 119.950 -0.273 0.000 2.325 53 F HA 0.098 4.629 4.527 0.007 0.000 0.299 53 F C 2.248 177.841 175.800 -0.345 0.000 1.090 53 F CA 0.952 58.774 58.000 -0.297 0.000 1.392 53 F CB -0.528 38.295 39.000 -0.295 0.000 1.053 53 F HN 0.139 nan 8.300 nan 0.000 0.521 54 G N -0.320 108.288 108.800 -0.319 0.000 2.433 54 G HA2 -0.235 3.728 3.960 0.006 0.000 0.216 54 G HA3 -0.235 3.728 3.960 0.006 0.000 0.216 54 G C 1.710 176.481 174.900 -0.216 0.000 1.186 54 G CA 0.698 45.597 45.100 -0.335 0.000 0.779 54 G HN 0.156 nan 8.290 nan 0.000 0.543 55 E N 0.241 120.320 120.200 -0.202 0.000 2.058 55 E HA -0.164 4.189 4.350 0.006 0.000 0.194 55 E C 2.482 178.979 176.600 -0.173 0.000 0.997 55 E CA 1.093 57.403 56.400 -0.151 0.000 0.801 55 E CB -0.402 29.218 29.700 -0.134 0.000 0.746 55 E HN 0.636 nan 8.360 nan 0.000 0.450 56 Q N -0.559 119.041 119.800 -0.333 0.000 2.096 56 Q HA -0.167 4.176 4.340 0.006 0.000 0.204 56 Q C 2.207 178.087 176.000 -0.201 0.000 0.982 56 Q CA 1.486 56.975 55.803 -0.524 0.000 0.850 56 Q CB -0.101 28.108 28.738 -0.881 0.000 0.901 56 Q HN 0.217 nan 8.270 nan 0.000 0.422 57 M N 0.690 120.205 119.600 -0.142 0.000 2.086 57 M HA -0.202 4.281 4.480 0.006 0.000 0.261 57 M C 1.133 177.419 176.300 -0.023 0.000 1.067 57 M CA 1.805 57.064 55.300 -0.068 0.000 1.116 57 M CB -0.550 31.984 32.600 -0.111 0.000 1.348 57 M HN 0.193 nan 8.290 nan 0.000 0.407 58 D N 0.415 120.795 120.400 -0.034 0.000 2.123 58 D HA -0.184 4.459 4.640 0.006 0.000 0.196 58 D C 1.890 178.212 176.300 0.037 0.000 0.992 58 D CA 1.279 55.279 54.000 0.000 0.000 0.833 58 D CB -0.350 40.444 40.800 -0.010 0.000 0.954 58 D HN 0.479 nan 8.370 nan 0.000 0.455 59 E N 0.454 120.697 120.200 0.070 0.000 2.150 59 E HA -0.081 4.273 4.350 0.006 0.000 0.193 59 E C 2.443 179.126 176.600 0.138 0.000 0.985 59 E CA 0.282 56.761 56.400 0.130 0.000 0.814 59 E CB -0.111 29.750 29.700 0.269 0.000 0.752 59 E HN 0.195 nan 8.360 nan 0.000 0.466 60 V N 1.842 121.849 119.914 0.156 0.000 2.270 60 V HA -0.229 3.894 4.120 0.006 0.000 0.245 60 V C 2.522 178.653 176.094 0.061 0.000 1.043 60 V CA 1.819 64.195 62.300 0.128 0.000 1.014 60 V CB -0.873 31.026 31.823 0.127 0.000 0.645 60 V HN 0.252 nan 8.190 nan 0.000 0.447 61 A N -0.476 122.371 122.820 0.046 0.000 1.908 61 A HA -0.286 4.038 4.320 0.006 0.000 0.218 61 A C 2.170 179.769 177.584 0.026 0.000 1.181 61 A CA 2.199 54.255 52.037 0.032 0.000 0.627 61 A CB -0.511 18.512 19.000 0.038 0.000 0.818 61 A HN 0.643 nan 8.150 nan 0.000 0.445 62 E N -1.349 118.870 120.200 0.032 0.000 2.107 62 E HA -0.154 4.199 4.350 0.006 0.000 0.191 62 E C 2.283 178.893 176.600 0.017 0.000 0.982 62 E CA 0.925 57.340 56.400 0.024 0.000 0.809 62 E CB -0.076 29.640 29.700 0.026 0.000 0.756 62 E HN 0.463 nan 8.360 nan 0.000 0.459 63 R N 1.141 121.654 120.500 0.022 0.000 2.096 63 R HA -0.140 4.204 4.340 0.006 0.000 0.235 63 R C 2.128 178.431 176.300 0.004 0.000 1.127 63 R CA 0.894 57.000 56.100 0.010 0.000 0.968 63 R CB -0.573 29.731 30.300 0.008 0.000 0.861 63 R HN 0.169 nan 8.270 nan 0.000 0.440 64 L N -0.286 120.941 121.223 0.006 0.000 2.056 64 L HA -0.047 4.296 4.340 0.006 0.000 0.207 64 L C 1.674 178.537 176.870 -0.012 0.000 1.078 64 L CA 1.583 56.420 54.840 -0.006 0.000 0.749 64 L CB -0.751 41.297 42.059 -0.018 0.000 0.901 64 L HN 0.218 nan 8.230 nan 0.000 0.433 65 L N 0.329 121.548 121.223 -0.006 0.000 2.012 65 L HA -0.139 4.205 4.340 0.006 0.000 0.210 65 L C 2.711 179.578 176.870 -0.005 0.000 1.073 65 L CA 2.124 56.961 54.840 -0.005 0.000 0.748 65 L CB -1.837 40.224 42.059 0.003 0.000 0.891 65 L HN 0.409 nan 8.230 nan 0.000 0.431 66 A N -0.357 122.461 122.820 -0.003 0.000 2.070 66 A HA -0.138 4.186 4.320 0.006 0.000 0.220 66 A C 1.878 179.458 177.584 -0.008 0.000 1.159 66 A CA 1.586 53.621 52.037 -0.005 0.000 0.656 66 A CB -0.814 18.183 19.000 -0.005 0.000 0.800 66 A HN 0.601 nan 8.150 nan 0.000 0.453 67 I N -5.416 115.149 120.570 -0.009 0.000 3.891 67 I HA 0.548 4.722 4.170 0.006 0.000 0.331 67 I C 0.973 177.083 176.117 -0.011 0.000 1.406 67 I CA 0.447 61.741 61.300 -0.010 0.000 1.139 67 I CB -0.058 37.936 38.000 -0.010 0.000 1.056 67 I HN 0.270 nan 8.210 nan 0.000 0.399 68 G N 0.821 109.614 108.800 -0.011 0.000 2.157 68 G HA2 -0.184 3.780 3.960 0.006 0.000 0.239 68 G HA3 -0.184 3.780 3.960 0.006 0.000 0.239 68 G C 0.457 175.346 174.900 -0.018 0.000 0.982 68 G CA -0.255 44.838 45.100 -0.012 0.000 0.650 68 G HN 0.829 nan 8.290 nan 0.000 0.527 69 G N -0.813 107.972 108.800 -0.025 0.000 2.532 69 G HA2 0.604 4.567 3.960 0.006 0.000 0.291 69 G HA3 0.604 4.567 3.960 0.006 0.000 0.291 69 G C -0.133 174.738 174.900 -0.047 0.000 1.349 69 G CA 0.377 45.452 45.100 -0.042 0.000 1.038 69 G HN 0.910 nan 8.290 nan 0.000 0.518 70 S N 1.785 117.438 115.700 -0.078 0.000 2.496 70 S HA 0.401 4.874 4.470 0.006 0.000 0.221 70 S C -2.638 171.888 174.600 -0.123 0.000 1.260 70 S CA -0.580 57.577 58.200 -0.072 0.000 1.181 70 S CB 1.805 64.971 63.200 -0.056 0.000 1.136 70 S HN 0.511 nan 8.310 nan 0.000 0.467 71 P HA 0.121 nan 4.420 nan 0.000 0.265 71 P C -0.318 176.980 177.300 -0.003 0.000 1.193 71 P CA -0.147 62.904 63.100 -0.080 0.000 0.765 71 P CB 0.168 31.883 31.700 0.026 0.000 0.823 72 F N 1.318 121.337 119.950 0.115 0.000 2.629 72 F HA -0.025 4.505 4.527 0.005 0.000 0.369 72 F C 1.680 177.554 175.800 0.123 0.000 1.125 72 F CA 0.613 58.677 58.000 0.106 0.000 1.330 72 F CB 0.048 39.172 39.000 0.208 0.000 1.071 72 F HN 0.365 nan 8.300 nan 0.000 0.595 73 S N -0.484 115.278 115.700 0.103 0.000 3.073 73 S HA 0.243 4.716 4.470 0.006 0.000 0.252 73 S C -0.396 174.067 174.600 -0.228 0.000 0.953 73 S CA -0.082 58.126 58.200 0.012 0.000 1.105 73 S CB -0.038 63.202 63.200 0.066 0.000 1.070 73 S HN 0.750 nan 8.310 nan 0.000 0.574 74 T N -1.385 112.771 114.554 -0.663 0.000 2.900 74 T HA 0.649 5.003 4.350 0.006 0.000 0.303 74 T C 0.645 174.700 174.700 -1.074 0.000 1.142 74 T CA -0.830 60.899 62.100 -0.619 0.000 1.007 74 T CB 0.967 69.646 68.868 -0.315 0.000 1.156 74 T HN -0.071 nan 8.240 nan 0.000 0.490 75 L N 1.361 122.293 121.223 -0.486 0.000 2.043 75 L HA -0.005 4.338 4.340 0.006 0.000 0.212 75 L C 2.797 179.547 176.870 -0.199 0.000 1.075 75 L CA 1.994 56.725 54.840 -0.182 0.000 0.752 75 L CB -0.788 41.279 42.059 0.013 0.000 0.891 75 L HN 0.894 nan 8.230 nan 0.000 0.432 76 K N 0.040 120.316 120.400 -0.207 0.000 2.001 76 K HA -0.254 4.070 4.320 0.006 0.000 0.214 76 K C 2.014 178.493 176.600 -0.202 0.000 1.050 76 K CA 2.088 58.283 56.287 -0.153 0.000 0.934 76 K CB -0.142 32.284 32.500 -0.122 0.000 0.718 76 K HN 0.374 nan 8.250 nan 0.000 0.443 77 E N -0.378 119.634 120.200 -0.313 0.000 2.153 77 E HA -0.167 4.186 4.350 0.006 0.000 0.194 77 E C 1.932 178.307 176.600 -0.374 0.000 0.988 77 E CA 1.401 57.568 56.400 -0.389 0.000 0.811 77 E CB -0.182 29.296 29.700 -0.370 0.000 0.746 77 E HN 0.376 nan 8.360 nan 0.000 0.466 78 F N 0.797 120.616 119.950 -0.219 0.000 2.069 78 F HA -0.218 4.312 4.527 0.006 0.000 0.298 78 F C 2.299 177.996 175.800 -0.172 0.000 1.113 78 F CA 0.414 58.305 58.000 -0.181 0.000 1.214 78 F CB -0.286 38.670 39.000 -0.073 0.000 0.978 78 F HN -0.023 nan 8.300 nan 0.000 0.474 79 L N -0.025 121.244 121.223 0.076 0.000 2.187 79 L HA -0.221 4.123 4.340 0.006 0.000 0.213 79 L C 2.130 178.975 176.870 -0.040 0.000 1.100 79 L CA 1.320 56.168 54.840 0.013 0.000 0.765 79 L CB -0.479 41.587 42.059 0.011 0.000 0.904 79 L HN 0.212 nan 8.230 nan 0.000 0.437 80 E N -0.457 119.683 120.200 -0.101 0.000 2.216 80 E HA -0.122 4.232 4.350 0.006 0.000 0.192 80 E C 1.330 177.866 176.600 -0.107 0.000 0.988 80 E CA 0.847 57.183 56.400 -0.107 0.000 0.834 80 E CB 0.158 29.774 29.700 -0.140 0.000 0.772 80 E HN 0.523 nan 8.360 nan 0.000 0.479 81 N N -0.483 118.117 118.700 -0.167 0.000 2.273 81 N HA 0.134 4.877 4.740 0.006 0.000 0.192 81 N C -0.400 175.116 175.510 0.010 0.000 1.132 81 N CA 0.003 52.986 53.050 -0.112 0.000 0.887 81 N CB 0.930 39.170 38.487 -0.413 0.000 1.048 81 N HN -0.036 nan 8.380 nan 0.000 0.490 82 A N 0.398 123.179 122.820 -0.065 0.000 2.401 82 A HA 0.320 4.643 4.320 0.006 0.000 0.259 82 A C 1.097 178.688 177.584 0.011 0.000 1.103 82 A CA -0.254 51.708 52.037 -0.125 0.000 0.789 82 A CB 0.279 19.221 19.000 -0.098 0.000 1.035 82 A HN 0.307 nan 8.150 nan 0.000 0.491 83 S N 1.308 117.033 115.700 0.042 0.000 2.503 83 S HA 0.076 4.549 4.470 0.006 0.000 0.217 83 S C 0.505 175.112 174.600 0.012 0.000 0.999 83 S CA 0.223 58.483 58.200 0.101 0.000 0.914 83 S CB -0.381 62.953 63.200 0.224 0.000 0.782 83 S HN 0.446 nan 8.310 nan 0.000 0.520 84 V N 2.999 122.885 119.914 -0.047 0.000 2.572 84 V HA 0.194 4.318 4.120 0.006 0.000 0.291 84 V C 0.309 176.379 176.094 -0.039 0.000 1.039 84 V CA -0.041 62.216 62.300 -0.071 0.000 1.055 84 V CB 0.697 32.451 31.823 -0.115 0.000 0.969 84 V HN 0.439 nan 8.190 nan 0.000 0.482 85 E N 3.749 123.931 120.200 -0.031 0.000 2.248 85 E HA 0.518 4.872 4.350 0.006 0.000 0.272 85 E C -0.561 176.038 176.600 -0.002 0.000 1.008 85 E CA -0.558 55.835 56.400 -0.012 0.000 0.856 85 E CB 1.513 31.208 29.700 -0.009 0.000 1.120 85 E HN 0.856 nan 8.360 nan 0.000 0.397 86 E N 0.229 120.435 120.200 0.011 0.000 2.336 86 E HA 0.795 5.148 4.350 0.006 0.000 0.267 86 E C -1.465 175.152 176.600 0.028 0.000 0.906 86 E CA -1.342 55.074 56.400 0.025 0.000 0.781 86 E CB 1.926 31.649 29.700 0.037 0.000 1.261 86 E HN 0.382 nan 8.360 nan 0.000 0.436 87 A N 2.017 124.860 122.820 0.040 0.000 2.488 87 A HA 0.578 4.901 4.320 0.006 0.000 0.298 87 A C -2.619 175.001 177.584 0.058 0.000 1.044 87 A CA -1.429 50.628 52.037 0.034 0.000 0.693 87 A CB 0.941 19.947 19.000 0.010 0.000 1.272 87 A HN 0.587 nan 8.150 nan 0.000 0.402 88 P HA 0.054 nan 4.420 nan 0.000 0.269 88 P C -1.021 176.314 177.300 0.058 0.000 1.215 88 P CA 0.192 63.340 63.100 0.081 0.000 0.780 88 P CB 0.392 32.127 31.700 0.058 0.000 0.898 89 Y N 1.801 122.055 120.300 -0.078 0.000 2.714 89 Y HA 0.118 4.671 4.550 0.007 0.000 0.333 89 Y C 1.586 177.362 175.900 -0.207 0.000 1.220 89 Y CA 0.236 58.192 58.100 -0.240 0.000 1.513 89 Y CB -0.192 37.893 38.460 -0.625 0.000 1.435 89 Y HN 0.383 nan 8.280 nan 0.000 0.489 90 T N -0.324 114.103 114.554 -0.212 0.000 3.044 90 T HA 0.164 4.517 4.350 0.006 0.000 0.250 90 T C 0.408 174.983 174.700 -0.209 0.000 1.081 90 T CA -0.075 61.940 62.100 -0.142 0.000 1.040 90 T CB 0.193 69.009 68.868 -0.086 0.000 0.962 90 T HN 0.269 nan 8.240 nan 0.000 0.506 91 K N 2.117 122.282 120.400 -0.393 0.000 2.501 91 K HA 0.410 4.734 4.320 0.006 0.000 0.252 91 K C -3.259 172.974 176.600 -0.611 0.000 0.934 91 K CA -2.284 53.789 56.287 -0.356 0.000 0.797 91 K CB 2.371 34.719 32.500 -0.254 0.000 1.270 91 K HN -0.046 nan 8.250 nan 0.000 0.431 92 P HA 0.157 nan 4.420 nan 0.000 0.268 92 P C -1.108 176.060 177.300 -0.221 0.000 1.205 92 P CA -0.082 62.857 63.100 -0.269 0.000 0.771 92 P CB 0.877 32.562 31.700 -0.025 0.000 0.858 93 K N 0.464 120.809 120.400 -0.092 0.000 2.395 93 K HA 0.463 4.787 4.320 0.006 0.000 0.247 93 K C 0.310 176.963 176.600 0.088 0.000 0.973 93 K CA -0.687 55.590 56.287 -0.017 0.000 0.828 93 K CB 1.529 34.023 32.500 -0.010 0.000 1.272 93 K HN 0.443 nan 8.250 nan 0.000 0.439 94 T N -1.202 113.389 114.554 0.061 0.000 2.828 94 T HA 0.032 4.386 4.350 0.006 0.000 0.290 94 T C 1.383 176.136 174.700 0.089 0.000 1.019 94 T CA -0.685 61.460 62.100 0.074 0.000 1.031 94 T CB 0.651 69.551 68.868 0.052 0.000 1.001 94 T HN 0.572 nan 8.240 nan 0.000 0.531 95 M N 0.685 120.338 119.600 0.089 0.000 2.088 95 M HA -0.212 4.271 4.480 0.006 0.000 0.256 95 M C 1.565 177.920 176.300 0.091 0.000 1.071 95 M CA 2.102 57.456 55.300 0.089 0.000 1.097 95 M CB -1.499 31.158 32.600 0.095 0.000 1.315 95 M HN 0.800 nan 8.290 nan 0.000 0.406 96 D N -0.354 120.096 120.400 0.084 0.000 2.123 96 D HA -0.202 4.442 4.640 0.006 0.000 0.196 96 D C 1.958 178.292 176.300 0.056 0.000 0.992 96 D CA 1.490 55.535 54.000 0.075 0.000 0.833 96 D CB -0.089 40.743 40.800 0.053 0.000 0.954 96 D HN 0.617 nan 8.370 nan 0.000 0.455 97 Q N 0.142 119.970 119.800 0.047 0.000 2.079 97 Q HA -0.071 4.273 4.340 0.006 0.000 0.200 97 Q C 2.544 178.565 176.000 0.035 0.000 0.974 97 Q CA 0.626 56.449 55.803 0.033 0.000 0.840 97 Q CB 0.030 28.783 28.738 0.024 0.000 0.898 97 Q HN 0.312 nan 8.270 nan 0.000 0.430 98 L N -0.273 120.981 121.223 0.051 0.000 2.083 98 L HA -0.165 4.178 4.340 0.006 0.000 0.209 98 L C 2.303 179.162 176.870 -0.019 0.000 1.083 98 L CA 0.698 55.562 54.840 0.039 0.000 0.752 98 L CB -0.191 41.904 42.059 0.060 0.000 0.899 98 L HN 0.366 nan 8.230 nan 0.000 0.433 99 M N -1.427 118.165 119.600 -0.014 0.000 2.394 99 M HA -0.048 4.435 4.480 0.006 0.000 0.266 99 M C 2.115 178.393 176.300 -0.036 0.000 1.098 99 M CA 1.045 56.309 55.300 -0.060 0.000 1.149 99 M CB -0.565 32.055 32.600 0.033 0.000 1.369 99 M HN 0.149 nan 8.290 nan 0.000 0.450 100 E N 0.619 120.824 120.200 0.007 0.000 2.077 100 E HA -0.212 4.141 4.350 0.006 0.000 0.193 100 E C 1.486 178.077 176.600 -0.016 0.000 0.989 100 E CA 1.368 57.774 56.400 0.010 0.000 0.800 100 E CB -0.231 29.481 29.700 0.020 0.000 0.746 100 E HN 0.451 nan 8.360 nan 0.000 0.452 101 D N 0.949 121.336 120.400 -0.021 0.000 2.104 101 D HA -0.146 4.497 4.640 0.006 0.000 0.194 101 D C 2.113 178.378 176.300 -0.059 0.000 0.994 101 D CA 0.605 54.586 54.000 -0.031 0.000 0.830 101 D CB -0.274 40.519 40.800 -0.012 0.000 0.959 101 D HN 0.063 nan 8.370 nan 0.000 0.452 102 L N -0.065 121.106 121.223 -0.088 0.000 2.043 102 L HA -0.184 4.160 4.340 0.006 0.000 0.212 102 L C 2.277 179.064 176.870 -0.139 0.000 1.075 102 L CA 1.233 55.992 54.840 -0.135 0.000 0.752 102 L CB -0.281 41.592 42.059 -0.311 0.000 0.891 102 L HN 0.068 nan 8.230 nan 0.000 0.432 103 V N -0.419 119.435 119.914 -0.100 0.000 2.407 103 V HA -0.129 3.994 4.120 0.006 0.000 0.245 103 V C 2.641 178.707 176.094 -0.048 0.000 1.041 103 V CA 1.590 63.867 62.300 -0.039 0.000 1.040 103 V CB -0.817 31.025 31.823 0.031 0.000 0.671 103 V HN 0.608 nan 8.190 nan 0.000 0.455 104 G N -0.471 108.297 108.800 -0.053 0.000 2.450 104 G HA2 -0.235 3.728 3.960 0.006 0.000 0.220 104 G HA3 -0.235 3.728 3.960 0.006 0.000 0.220 104 G C 1.670 176.497 174.900 -0.122 0.000 1.130 104 G CA 1.616 46.679 45.100 -0.062 0.000 0.760 104 G HN 0.477 nan 8.290 nan 0.000 0.557 105 T N 1.192 115.634 114.554 -0.187 0.000 2.812 105 T HA 0.029 4.382 4.350 0.006 0.000 0.264 105 T C 2.431 176.841 174.700 -0.483 0.000 1.042 105 T CA 0.636 62.528 62.100 -0.346 0.000 1.140 105 T CB -0.164 68.443 68.868 -0.434 0.000 0.870 105 T HN 0.152 nan 8.240 nan 0.000 0.445 106 L N 0.744 121.718 121.223 -0.415 0.000 2.079 106 L HA -0.139 4.204 4.340 0.006 0.000 0.210 106 L C 2.687 179.451 176.870 -0.178 0.000 1.081 106 L CA 1.483 56.136 54.840 -0.311 0.000 0.752 106 L CB -0.489 41.513 42.059 -0.095 0.000 0.896 106 L HN 0.315 nan 8.230 nan 0.000 0.433 107 E N -0.176 119.956 120.200 -0.114 0.000 2.150 107 E HA -0.217 4.136 4.350 0.006 0.000 0.193 107 E C 2.235 178.799 176.600 -0.060 0.000 0.985 107 E CA 0.780 57.150 56.400 -0.051 0.000 0.814 107 E CB -0.020 29.668 29.700 -0.019 0.000 0.752 107 E HN 0.435 nan 8.360 nan 0.000 0.466 108 L N 0.720 121.884 121.223 -0.099 0.000 2.027 108 L HA -0.174 4.170 4.340 0.006 0.000 0.206 108 L C 2.128 178.958 176.870 -0.066 0.000 1.074 108 L CA 1.079 55.878 54.840 -0.069 0.000 0.745 108 L CB -0.075 41.927 42.059 -0.093 0.000 0.898 108 L HN 0.170 nan 8.230 nan 0.000 0.433 109 L N -0.278 120.833 121.223 -0.186 0.000 2.042 109 L HA -0.252 4.092 4.340 0.006 0.000 0.210 109 L C 2.862 179.580 176.870 -0.252 0.000 1.076 109 L CA 1.515 56.199 54.840 -0.260 0.000 0.749 109 L CB -0.718 41.059 42.059 -0.471 0.000 0.893 109 L HN 0.345 nan 8.230 nan 0.000 0.432 110 R N 0.412 120.817 120.500 -0.158 0.000 2.080 110 R HA -0.200 4.144 4.340 0.006 0.000 0.236 110 R C 1.906 178.257 176.300 0.085 0.000 1.137 110 R CA 2.174 58.255 56.100 -0.033 0.000 0.943 110 R CB -0.268 30.038 30.300 0.010 0.000 0.846 110 R HN 0.328 nan 8.270 nan 0.000 0.431 111 D N 0.390 120.832 120.400 0.071 0.000 2.123 111 D HA -0.160 4.483 4.640 0.006 0.000 0.196 111 D C 1.822 178.227 176.300 0.175 0.000 0.992 111 D CA 1.426 55.487 54.000 0.101 0.000 0.833 111 D CB -0.180 40.660 40.800 0.067 0.000 0.954 111 D HN 0.479 nan 8.370 nan 0.000 0.455 112 E N -0.492 119.853 120.200 0.241 0.000 2.107 112 E HA -0.144 4.210 4.350 0.006 0.000 0.191 112 E C 2.030 178.990 176.600 0.599 0.000 0.982 112 E CA 0.463 57.099 56.400 0.394 0.000 0.809 112 E CB -0.103 29.838 29.700 0.401 0.000 0.756 112 E HN 0.322 nan 8.360 nan 0.000 0.459 113 Y N 1.399 121.896 120.300 0.327 0.000 2.224 113 Y HA -0.187 4.365 4.550 0.004 0.000 0.289 113 Y C 2.369 178.332 175.900 0.106 0.000 1.146 113 Y CA 1.081 59.373 58.100 0.321 0.000 1.182 113 Y CB -0.438 38.183 38.460 0.269 0.000 0.983 113 Y HN -0.061 nan 8.280 nan 0.000 0.524 114 K N 0.540 121.093 120.400 0.255 0.000 2.057 114 K HA -0.215 4.108 4.320 0.006 0.000 0.207 114 K C 1.863 178.480 176.600 0.030 0.000 1.049 114 K CA 1.755 58.111 56.287 0.114 0.000 0.931 114 K CB -0.154 32.407 32.500 0.102 0.000 0.714 114 K HN 0.383 nan 8.250 nan 0.000 0.440 115 Q N -0.772 119.056 119.800 0.047 0.000 2.079 115 Q HA -0.051 4.293 4.340 0.006 0.000 0.200 115 Q C 2.220 178.060 176.000 -0.267 0.000 0.974 115 Q CA 1.355 57.138 55.803 -0.034 0.000 0.840 115 Q CB -0.224 28.554 28.738 0.066 0.000 0.898 115 Q HN 0.545 nan 8.270 nan 0.000 0.430 116 G N 0.915 109.350 108.800 -0.609 0.000 2.422 116 G HA2 -0.190 3.773 3.960 0.006 0.000 0.218 116 G HA3 -0.190 3.773 3.960 0.006 0.000 0.218 116 G C 1.397 175.935 174.900 -0.602 0.000 1.140 116 G CA 0.439 44.742 45.100 -1.329 0.000 0.775 116 G HN 0.204 nan 8.290 nan 0.000 0.545 117 I N 0.148 120.530 120.570 -0.312 0.000 2.286 117 I HA -0.070 4.103 4.170 0.006 0.000 0.245 117 I C 2.697 178.727 176.117 -0.146 0.000 1.104 117 I CA 0.943 62.138 61.300 -0.174 0.000 1.397 117 I CB -0.125 37.832 38.000 -0.071 0.000 1.072 117 I HN 0.192 nan 8.210 nan 0.000 0.417 118 E N 0.474 120.595 120.200 -0.132 0.000 2.072 118 E HA -0.243 4.110 4.350 0.006 0.000 0.191 118 E C 2.109 178.641 176.600 -0.114 0.000 0.985 118 E CA 1.117 57.458 56.400 -0.097 0.000 0.801 118 E CB -0.070 29.590 29.700 -0.066 0.000 0.750 118 E HN 0.302 nan 8.360 nan 0.000 0.452 119 L N 0.947 122.069 121.223 -0.168 0.000 2.027 119 L HA -0.152 4.191 4.340 0.006 0.000 0.206 119 L C 2.537 179.327 176.870 -0.133 0.000 1.074 119 L CA 2.255 57.006 54.840 -0.149 0.000 0.745 119 L CB -0.779 41.161 42.059 -0.198 0.000 0.898 119 L HN 0.171 nan 8.230 nan 0.000 0.433 120 T N -3.881 110.570 114.554 -0.173 0.000 2.788 120 T HA -0.205 4.149 4.350 0.006 0.000 0.268 120 T C 1.750 176.395 174.700 -0.092 0.000 1.044 120 T CA 1.264 63.287 62.100 -0.128 0.000 1.139 120 T CB -0.732 68.048 68.868 -0.147 0.000 0.867 120 T HN 0.370 nan 8.240 nan 0.000 0.454 121 D N 1.435 121.780 120.400 -0.091 0.000 2.104 121 D HA -0.071 4.572 4.640 0.006 0.000 0.194 121 D C 2.227 178.495 176.300 -0.054 0.000 0.994 121 D CA 1.219 55.179 54.000 -0.066 0.000 0.830 121 D CB -0.216 40.547 40.800 -0.061 0.000 0.959 121 D HN 0.438 nan 8.370 nan 0.000 0.452 122 K N -0.113 120.254 120.400 -0.056 0.000 2.097 122 K HA -0.049 4.274 4.320 0.006 0.000 0.205 122 K C 1.934 178.511 176.600 -0.038 0.000 1.050 122 K CA 0.910 57.171 56.287 -0.043 0.000 0.938 122 K CB 0.034 32.509 32.500 -0.042 0.000 0.718 122 K HN 0.211 nan 8.250 nan 0.000 0.442 123 E N -0.627 119.546 120.200 -0.044 0.000 2.502 123 E HA 0.001 4.354 4.350 0.006 0.000 0.194 123 E C 0.495 177.075 176.600 -0.034 0.000 1.062 123 E CA 0.263 56.641 56.400 -0.036 0.000 0.867 123 E CB 0.366 30.044 29.700 -0.036 0.000 0.888 123 E HN 0.470 nan 8.360 nan 0.000 0.510 124 G N 2.543 111.321 108.800 -0.038 0.000 2.160 124 G HA2 -0.260 3.704 3.960 0.006 0.000 0.251 124 G HA3 -0.260 3.704 3.960 0.006 0.000 0.251 124 G C -0.050 174.828 174.900 -0.036 0.000 1.008 124 G CA 0.386 45.465 45.100 -0.034 0.000 0.724 124 G HN 0.272 nan 8.290 nan 0.000 0.514 125 D N 0.728 121.101 120.400 -0.044 0.000 2.558 125 D HA 0.261 4.905 4.640 0.006 0.000 0.221 125 D C 1.437 177.705 176.300 -0.054 0.000 1.143 125 D CA -0.352 53.620 54.000 -0.046 0.000 1.010 125 D CB -0.038 40.732 40.800 -0.049 0.000 1.068 125 D HN 0.319 nan 8.370 nan 0.000 0.511 126 D N 1.673 122.045 120.400 -0.047 0.000 2.123 126 D HA -0.151 4.493 4.640 0.006 0.000 0.196 126 D C 2.007 178.271 176.300 -0.060 0.000 0.992 126 D CA 0.908 54.878 54.000 -0.050 0.000 0.833 126 D CB 0.414 41.190 40.800 -0.040 0.000 0.954 126 D HN 0.277 nan 8.370 nan 0.000 0.455 127 V N 1.320 121.200 119.914 -0.057 0.000 2.261 127 V HA -0.225 3.898 4.120 0.006 0.000 0.246 127 V C 2.625 178.666 176.094 -0.088 0.000 1.047 127 V CA 1.974 64.236 62.300 -0.065 0.000 1.015 127 V CB -0.836 30.956 31.823 -0.051 0.000 0.642 127 V HN 0.215 nan 8.190 nan 0.000 0.446 128 T N 0.181 114.686 114.554 -0.082 0.000 2.684 128 T HA -0.241 4.112 4.350 0.006 0.000 0.267 128 T C 1.933 176.553 174.700 -0.134 0.000 1.036 128 T CA 1.725 63.765 62.100 -0.100 0.000 1.148 128 T CB -0.588 68.238 68.868 -0.070 0.000 0.863 128 T HN 0.534 nan 8.240 nan 0.000 0.436 129 N N 1.269 119.899 118.700 -0.117 0.000 2.049 129 N HA -0.249 4.494 4.740 0.006 0.000 0.198 129 N C 1.725 177.161 175.510 -0.122 0.000 1.030 129 N CA 2.383 55.362 53.050 -0.118 0.000 0.870 129 N CB -0.364 38.068 38.487 -0.092 0.000 1.045 129 N HN 0.472 nan 8.380 nan 0.000 0.434 130 D N -0.028 120.303 120.400 -0.116 0.000 2.117 130 D HA -0.129 4.514 4.640 0.006 0.000 0.198 130 D C 2.426 178.611 176.300 -0.192 0.000 0.982 130 D CA 1.027 54.956 54.000 -0.119 0.000 0.828 130 D CB -0.114 40.631 40.800 -0.091 0.000 0.967 130 D HN 0.350 nan 8.370 nan 0.000 0.464 131 M N -0.347 119.097 119.600 -0.260 0.000 2.080 131 M HA -0.175 4.308 4.480 0.006 0.000 0.260 131 M C 1.413 177.273 176.300 -0.733 0.000 1.068 131 M CA 1.239 56.243 55.300 -0.494 0.000 1.109 131 M CB -0.037 32.305 32.600 -0.430 0.000 1.342 131 M HN 0.131 nan 8.290 nan 0.000 0.405 132 L N 0.633 121.603 121.223 -0.421 0.000 2.093 132 L HA -0.112 4.232 4.340 0.006 0.000 0.208 132 L C 2.228 179.081 176.870 -0.028 0.000 1.085 132 L CA 1.686 56.384 54.840 -0.237 0.000 0.755 132 L CB -0.932 41.025 42.059 -0.170 0.000 0.904 132 L HN 0.387 nan 8.230 nan 0.000 0.435 133 I N -0.890 119.642 120.570 -0.062 0.000 2.226 133 I HA -0.309 3.864 4.170 0.006 0.000 0.245 133 I C 2.536 178.678 176.117 0.041 0.000 1.100 133 I CA 1.211 62.517 61.300 0.010 0.000 1.374 133 I CB -0.476 37.511 38.000 -0.022 0.000 1.057 133 I HN 0.214 nan 8.210 nan 0.000 0.413 134 A N 0.673 123.475 122.820 -0.030 0.000 1.933 134 A HA -0.184 4.139 4.320 0.006 0.000 0.218 134 A C 2.250 179.979 177.584 0.241 0.000 1.175 134 A CA 1.392 53.454 52.037 0.042 0.000 0.628 134 A CB -1.024 17.960 19.000 -0.026 0.000 0.814 134 A HN 0.415 nan 8.150 nan 0.000 0.444 135 F N -0.331 119.688 119.950 0.116 0.000 2.186 135 F HA -0.150 4.379 4.527 0.004 0.000 0.299 135 F C 2.446 178.362 175.800 0.193 0.000 1.090 135 F CA 1.288 59.394 58.000 0.176 0.000 1.307 135 F CB -0.085 39.130 39.000 0.359 0.000 1.019 135 F HN 0.209 nan 8.300 nan 0.000 0.489 136 K N 1.109 121.759 120.400 0.415 0.000 2.097 136 K HA -0.164 4.159 4.320 0.006 0.000 0.206 136 K C 2.214 178.921 176.600 0.178 0.000 1.049 136 K CA 1.059 57.503 56.287 0.262 0.000 0.933 136 K CB -0.221 32.414 32.500 0.225 0.000 0.717 136 K HN 0.170 nan 8.250 nan 0.000 0.442 137 A N 0.460 123.372 122.820 0.154 0.000 1.883 137 A HA -0.209 4.114 4.320 0.006 0.000 0.217 137 A C 2.183 179.825 177.584 0.096 0.000 1.186 137 A CA 2.305 54.404 52.037 0.103 0.000 0.624 137 A CB -0.938 18.107 19.000 0.076 0.000 0.822 137 A HN 0.441 nan 8.150 nan 0.000 0.444 138 S N -0.655 115.113 115.700 0.113 0.000 2.355 138 S HA -0.083 4.390 4.470 0.006 0.000 0.222 138 S C 1.925 176.609 174.600 0.140 0.000 1.031 138 S CA 1.238 59.474 58.200 0.060 0.000 0.993 138 S CB -0.519 62.718 63.200 0.062 0.000 0.859 138 S HN 0.464 nan 8.310 nan 0.000 0.453 139 I N 1.720 122.436 120.570 0.243 0.000 2.208 139 I HA -0.197 3.977 4.170 0.006 0.000 0.245 139 I C 2.130 178.385 176.117 0.230 0.000 1.097 139 I CA 1.547 63.026 61.300 0.299 0.000 1.363 139 I CB -0.399 37.706 38.000 0.174 0.000 1.051 139 I HN 0.278 nan 8.210 nan 0.000 0.413 140 D N 0.607 121.106 120.400 0.166 0.000 2.144 140 D HA -0.208 4.436 4.640 0.006 0.000 0.199 140 D C 2.094 178.512 176.300 0.196 0.000 0.984 140 D CA 1.172 55.266 54.000 0.156 0.000 0.834 140 D CB -0.171 40.699 40.800 0.115 0.000 0.955 140 D HN 0.295 nan 8.370 nan 0.000 0.465 141 K N -0.199 120.294 120.400 0.156 0.000 2.155 141 K HA -0.123 4.201 4.320 0.006 0.000 0.203 141 K C 1.893 178.553 176.600 0.101 0.000 1.052 141 K CA 0.848 57.246 56.287 0.185 0.000 0.948 141 K CB 0.128 32.668 32.500 0.067 0.000 0.728 141 K HN 0.171 nan 8.250 nan 0.000 0.448 142 H N 0.322 119.486 119.070 0.157 0.000 2.428 142 H HA -0.026 4.532 4.556 0.004 0.000 0.296 142 H C 2.076 177.513 175.328 0.181 0.000 1.062 142 H CA 1.259 57.375 56.048 0.113 0.000 1.350 142 H CB 0.055 30.005 29.762 0.313 0.000 1.403 142 H HN 0.215 nan 8.280 nan 0.000 0.533 143 I N -0.232 120.536 120.570 0.329 0.000 2.252 143 I HA -0.256 3.917 4.170 0.006 0.000 0.245 143 I C 2.640 178.906 176.117 0.248 0.000 1.102 143 I CA 0.966 62.430 61.300 0.273 0.000 1.385 143 I CB -0.246 37.880 38.000 0.209 0.000 1.064 143 I HN 0.258 nan 8.210 nan 0.000 0.414 144 W N 2.058 123.415 121.300 0.096 0.000 2.332 144 W HA -0.253 4.410 4.660 0.004 0.000 0.321 144 W C 2.313 178.866 176.519 0.057 0.000 1.219 144 W CA 1.588 58.970 57.345 0.061 0.000 1.277 144 W CB -0.659 28.816 29.460 0.026 0.000 1.161 144 W HN -0.014 nan 8.180 nan 0.000 0.476 145 M N -0.681 118.532 119.600 -0.644 0.000 2.086 145 M HA -0.160 4.323 4.480 0.006 0.000 0.261 145 M C 2.296 178.341 176.300 -0.426 0.000 1.067 145 M CA 1.993 56.740 55.300 -0.922 0.000 1.116 145 M CB -1.059 31.000 32.600 -0.902 0.000 1.348 145 M HN -0.009 nan 8.290 nan 0.000 0.407 146 F N 0.472 120.372 119.950 -0.082 0.000 2.186 146 F HA -0.156 4.374 4.527 0.005 0.000 0.299 146 F C 2.439 178.302 175.800 0.105 0.000 1.090 146 F CA 1.066 59.072 58.000 0.010 0.000 1.307 146 F CB -0.191 38.808 39.000 -0.002 0.000 1.019 146 F HN 0.044 nan 8.300 nan 0.000 0.489 147 K N 0.168 120.705 120.400 0.228 0.000 2.057 147 K HA -0.102 4.222 4.320 0.006 0.000 0.206 147 K C 2.307 178.990 176.600 0.137 0.000 1.050 147 K CA 1.013 57.409 56.287 0.182 0.000 0.935 147 K CB -0.374 32.226 32.500 0.167 0.000 0.715 147 K HN 0.191 nan 8.250 nan 0.000 0.439 148 A N 1.065 123.925 122.820 0.068 0.000 1.908 148 A HA -0.202 4.121 4.320 0.006 0.000 0.218 148 A C 1.980 179.603 177.584 0.066 0.000 1.181 148 A CA 1.284 53.350 52.037 0.048 0.000 0.627 148 A CB -0.758 18.203 19.000 -0.064 0.000 0.818 148 A HN 0.404 nan 8.150 nan 0.000 0.445 149 F N 0.630 120.551 119.950 -0.049 0.000 2.126 149 F HA -0.135 4.396 4.527 0.007 0.000 0.299 149 F C 1.598 177.421 175.800 0.039 0.000 1.096 149 F CA 1.756 59.756 58.000 -0.001 0.000 1.255 149 F CB -0.165 38.851 39.000 0.026 0.000 0.997 149 F HN 0.130 nan 8.300 nan 0.000 0.479 150 L N -0.013 121.242 121.223 0.053 0.000 2.610 150 L HA 0.195 4.538 4.340 0.006 0.000 0.232 150 L C 1.548 178.387 176.870 -0.052 0.000 1.149 150 L CA 0.629 55.446 54.840 -0.039 0.000 0.872 150 L CB -0.992 41.132 42.059 0.108 0.000 0.992 150 L HN 0.458 nan 8.230 nan 0.000 0.447 151 G N 0.399 109.177 108.800 -0.037 0.000 2.140 151 G HA2 -0.200 3.763 3.960 0.006 0.000 0.211 151 G HA3 -0.200 3.763 3.960 0.006 0.000 0.211 151 G C -0.015 174.902 174.900 0.028 0.000 1.013 151 G CA -0.238 44.854 45.100 -0.013 0.000 0.705 151 G HN 0.342 nan 8.290 nan 0.000 0.508 152 K N -0.598 119.837 120.400 0.058 0.000 2.482 152 K HA 0.830 5.153 4.320 0.006 0.000 0.257 152 K C 0.133 176.800 176.600 0.111 0.000 0.969 152 K CA -0.368 55.964 56.287 0.075 0.000 0.842 152 K CB 2.083 34.627 32.500 0.073 0.000 1.359 152 K HN 0.772 nan 8.250 nan 0.000 0.441 153 A N 1.679 124.563 122.820 0.106 0.000 2.332 153 A HA 0.342 4.665 4.320 0.006 0.000 0.258 153 A C -1.568 176.103 177.584 0.146 0.000 1.087 153 A CA -1.145 50.971 52.037 0.131 0.000 0.802 153 A CB -0.269 18.785 19.000 0.090 0.000 1.042 153 A HN 0.466 nan 8.150 nan 0.000 0.489 154 P HA -0.120 nan 4.420 nan 0.000 0.216 154 P C 0.655 178.028 177.300 0.122 0.000 1.150 154 P CA 1.330 64.541 63.100 0.185 0.000 0.843 154 P CB 0.021 31.834 31.700 0.187 0.000 0.787 155 L N -1.841 119.435 121.223 0.088 0.000 2.818 155 L HA 0.262 4.605 4.340 0.006 0.000 0.243 155 L C 1.153 178.057 176.870 0.057 0.000 1.185 155 L CA -0.319 54.561 54.840 0.066 0.000 0.988 155 L CB -0.275 41.813 42.059 0.050 0.000 1.292 155 L HN -0.021 nan 8.230 nan 0.000 0.519 156 E N 0.000 120.238 120.200 0.064 0.000 2.725 156 E HA 0.000 4.353 4.350 0.006 0.000 0.291 156 E CA 0.000 56.431 56.400 0.052 0.000 0.976 156 E CB 0.000 29.734 29.700 0.056 0.000 0.812 156 E HN 0.000 nan 8.360 nan 0.000 0.440