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 2x2c_1_S DATA FIRST_RESID 1 DATA SEQUENCE MVNPTVFFDI AVDGEPLGRV SFELFADKVP KTAENFRALS TGEKGFGYKG DATA SEQUENCE SCFHRIIPGF MCQGGDFTRH NGTGGKSIYG EKFEDENFIL KHTGPGILSM DATA SEQUENCE ANAGPNTNGS QFFICTAKTE WLDGXHVVFG KVKEGMNIVE AMERFGSRNG DATA SEQUENCE KTSKKITIAD CGQLE 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.317 176.300 0.029 0.000 1.140 1 M CA 0.000 55.314 55.300 0.024 0.000 0.988 1 M CB 0.000 32.616 32.600 0.027 0.000 1.302 2 V N 3.657 123.589 119.914 0.029 0.000 2.498 2 V HA 0.327 4.448 4.120 0.000 0.000 0.279 2 V C 0.500 176.622 176.094 0.045 0.000 1.048 2 V CA -0.768 61.553 62.300 0.035 0.000 0.967 2 V CB 1.118 32.959 31.823 0.029 0.000 0.988 2 V HN 0.669 nan 8.190 nan 0.000 0.473 3 N N 6.070 124.806 118.700 0.060 0.000 2.483 3 N HA 0.212 4.952 4.740 0.000 0.000 0.264 3 N C -2.189 173.352 175.510 0.051 0.000 1.197 3 N CA -1.010 52.082 53.050 0.070 0.000 0.927 3 N CB 0.805 39.358 38.487 0.109 0.000 1.065 3 N HN 0.474 nan 8.380 nan 0.000 0.461 4 P HA 0.145 nan 4.420 nan 0.000 0.272 4 P C -0.666 176.660 177.300 0.042 0.000 1.240 4 P CA -0.140 62.988 63.100 0.046 0.000 0.791 4 P CB 0.707 32.437 31.700 0.051 0.000 0.978 5 T N 0.549 115.138 114.554 0.059 0.000 2.881 5 T HA 0.428 4.778 4.350 0.000 0.000 0.291 5 T C -0.084 174.688 174.700 0.120 0.000 0.990 5 T CA -0.484 61.659 62.100 0.070 0.000 0.976 5 T CB 0.982 69.882 68.868 0.053 0.000 0.970 5 T HN 0.362 nan 8.240 nan 0.000 0.438 6 V N 1.392 121.401 119.914 0.158 0.000 2.975 6 V HA 0.975 5.096 4.120 0.000 0.000 0.318 6 V C -0.781 175.452 176.094 0.231 0.000 1.077 6 V CA -1.272 61.132 62.300 0.173 0.000 1.000 6 V CB 1.323 33.232 31.823 0.143 0.000 1.066 6 V HN 0.781 nan 8.190 nan 0.000 0.452 7 F N 0.572 120.586 119.950 0.106 0.000 2.532 7 F HA 0.889 5.416 4.527 0.000 0.000 0.321 7 F C -1.529 174.442 175.800 0.285 0.000 1.089 7 F CA -1.379 56.677 58.000 0.094 0.000 0.926 7 F CB 1.644 40.687 39.000 0.071 0.000 1.168 7 F HN 0.385 nan 8.300 nan 0.000 0.459 8 F N 2.110 122.254 119.950 0.324 0.000 2.444 8 F HA 0.376 4.903 4.527 0.000 0.000 0.342 8 F C -0.346 175.641 175.800 0.311 0.000 1.121 8 F CA -1.479 56.684 58.000 0.271 0.000 0.997 8 F CB 1.425 40.647 39.000 0.370 0.000 1.130 8 F HN 0.474 nan 8.300 nan 0.000 0.454 9 D N 4.326 125.021 120.400 0.493 0.000 2.373 9 D HA 0.269 4.909 4.640 0.000 0.000 0.227 9 D C 0.181 176.616 176.300 0.225 0.000 1.091 9 D CA -0.087 54.105 54.000 0.320 0.000 0.840 9 D CB 1.400 42.376 40.800 0.292 0.000 1.060 9 D HN 0.092 nan 8.370 nan 0.000 0.502 10 I N 1.596 122.279 120.570 0.188 0.000 2.472 10 I HA 0.470 4.640 4.170 0.000 0.000 0.290 10 I C 0.589 176.749 176.117 0.071 0.000 1.016 10 I CA -0.770 60.608 61.300 0.131 0.000 1.348 10 I CB 0.975 39.040 38.000 0.110 0.000 1.417 10 I HN 0.262 nan 8.210 nan 0.000 0.521 11 A N 6.054 128.897 122.820 0.038 0.000 2.414 11 A HA 0.738 5.058 4.320 0.000 0.000 0.306 11 A C -1.068 176.481 177.584 -0.059 0.000 1.054 11 A CA -0.506 51.532 52.037 0.001 0.000 0.724 11 A CB 1.646 20.654 19.000 0.013 0.000 1.267 11 A HN 0.362 nan 8.150 nan 0.000 0.418 12 V N 2.331 122.181 119.914 -0.107 0.000 2.384 12 V HA 0.320 4.441 4.120 0.000 0.000 0.287 12 V C -0.211 175.792 176.094 -0.151 0.000 1.020 12 V CA -0.440 61.722 62.300 -0.231 0.000 0.850 12 V CB 1.116 32.722 31.823 -0.362 0.000 0.987 12 V HN 0.971 nan 8.190 nan 0.000 0.436 13 D N 4.484 124.800 120.400 -0.140 0.000 2.733 13 D HA -0.235 4.405 4.640 0.000 0.000 0.228 13 D C 1.439 177.712 176.300 -0.045 0.000 1.182 13 D CA 1.824 55.779 54.000 -0.075 0.000 0.620 13 D CB -0.886 39.877 40.800 -0.062 0.000 1.027 13 D HN 1.379 nan 8.370 nan 0.000 0.415 14 G N -0.337 108.440 108.800 -0.038 0.000 2.199 14 G HA2 -0.363 3.597 3.960 0.000 0.000 0.254 14 G HA3 -0.363 3.597 3.960 0.000 0.000 0.254 14 G C 0.192 175.086 174.900 -0.010 0.000 0.982 14 G CA 0.399 45.489 45.100 -0.016 0.000 0.632 14 G HN 0.479 nan 8.290 nan 0.000 0.529 15 E N 2.285 122.473 120.200 -0.020 0.000 2.070 15 E HA 0.519 4.869 4.350 0.000 0.000 0.282 15 E C -2.055 174.545 176.600 0.000 0.000 1.104 15 E CA -2.200 54.196 56.400 -0.006 0.000 0.876 15 E CB 0.524 30.221 29.700 -0.005 0.000 1.055 15 E HN 0.227 nan 8.360 nan 0.000 0.401 16 P HA -0.155 nan 4.420 nan 0.000 0.259 16 P C -0.260 177.056 177.300 0.028 0.000 1.155 16 P CA 0.367 63.483 63.100 0.026 0.000 0.759 16 P CB 0.494 32.212 31.700 0.029 0.000 0.753 17 L N 3.270 124.514 121.223 0.035 0.000 2.547 17 L HA 0.548 4.889 4.340 0.000 0.000 0.218 17 L C 0.761 177.660 176.870 0.048 0.000 1.048 17 L CA 1.592 56.458 54.840 0.043 0.000 0.859 17 L CB -0.095 41.991 42.059 0.044 0.000 1.128 17 L HN 0.606 nan 8.230 nan 0.000 0.483 18 G N -0.156 108.678 108.800 0.057 0.000 2.361 18 G HA2 0.155 4.115 3.960 0.000 0.000 0.305 18 G HA3 0.155 4.115 3.960 0.000 0.000 0.305 18 G C -1.607 173.342 174.900 0.082 0.000 1.367 18 G CA -0.591 44.542 45.100 0.055 0.000 0.951 18 G HN 0.278 nan 8.290 nan 0.000 0.615 19 R N -0.271 120.265 120.500 0.061 0.000 2.346 19 R HA 0.704 5.044 4.340 0.000 0.000 0.311 19 R C -0.658 175.661 176.300 0.032 0.000 0.983 19 R CA -0.538 55.614 56.100 0.087 0.000 0.880 19 R CB 1.476 31.802 30.300 0.043 0.000 1.100 19 R HN 0.509 nan 8.270 nan 0.000 0.453 20 V N 3.757 123.695 119.914 0.040 0.000 2.459 20 V HA 0.458 4.578 4.120 0.000 0.000 0.295 20 V C -0.225 175.655 176.094 -0.355 0.000 1.029 20 V CA -0.724 61.459 62.300 -0.196 0.000 0.874 20 V CB 1.484 33.173 31.823 -0.224 0.000 0.985 20 V HN 0.976 nan 8.190 nan 0.000 0.438 21 S N 3.674 119.081 115.700 -0.488 0.000 2.600 21 S HA 0.894 5.364 4.470 0.000 0.000 0.300 21 S C -1.258 172.932 174.600 -0.683 0.000 1.087 21 S CA -0.569 57.379 58.200 -0.419 0.000 0.965 21 S CB 1.834 64.958 63.200 -0.127 0.000 1.089 21 S HN 0.354 nan 8.310 nan 0.000 0.496 22 F N 0.373 120.245 119.950 -0.130 0.000 2.557 22 F HA 0.456 4.984 4.527 0.000 0.000 0.316 22 F C 0.133 175.803 175.800 -0.216 0.000 1.141 22 F CA -0.690 57.172 58.000 -0.230 0.000 0.922 22 F CB 1.997 40.797 39.000 -0.334 0.000 1.194 22 F HN 0.777 nan 8.300 nan 0.000 0.443 23 E N 4.101 124.236 120.200 -0.108 0.000 2.289 23 E HA 0.401 4.751 4.350 0.000 0.000 0.278 23 E C -1.214 175.125 176.600 -0.435 0.000 1.032 23 E CA -0.348 55.940 56.400 -0.186 0.000 0.854 23 E CB 0.781 30.398 29.700 -0.138 0.000 1.046 23 E HN 0.598 nan 8.360 nan 0.000 0.409 24 L N 5.075 126.136 121.223 -0.269 0.000 2.275 24 L HA 0.277 4.617 4.340 0.000 0.000 0.288 24 L C -0.422 176.355 176.870 -0.155 0.000 1.046 24 L CA -0.840 53.828 54.840 -0.287 0.000 0.805 24 L CB 0.618 42.648 42.059 -0.047 0.000 1.193 24 L HN 0.610 nan 8.230 nan 0.000 0.426 25 F N 2.334 122.293 119.950 0.015 0.000 2.659 25 F HA 0.182 4.709 4.527 0.000 0.000 0.360 25 F C 1.452 177.275 175.800 0.039 0.000 1.218 25 F CA -0.581 57.427 58.000 0.014 0.000 1.317 25 F CB -0.457 38.536 39.000 -0.011 0.000 1.697 25 F HN 0.581 nan 8.300 nan 0.000 0.637 26 A N 0.549 123.474 122.820 0.175 0.000 2.121 26 A HA -0.174 4.147 4.320 0.000 0.000 0.218 26 A C 2.050 179.694 177.584 0.099 0.000 1.154 26 A CA 1.493 53.601 52.037 0.117 0.000 0.679 26 A CB -0.520 18.529 19.000 0.082 0.000 0.795 26 A HN 0.547 nan 8.150 nan 0.000 0.458 27 D N -1.118 119.349 120.400 0.112 0.000 2.363 27 D HA -0.056 4.584 4.640 0.000 0.000 0.220 27 D C 1.266 177.597 176.300 0.052 0.000 0.994 27 D CA 0.708 54.749 54.000 0.068 0.000 0.890 27 D CB 0.032 40.865 40.800 0.055 0.000 0.906 27 D HN 0.305 nan 8.370 nan 0.000 0.530 28 K N -0.040 120.408 120.400 0.079 0.000 2.443 28 K HA 0.139 4.460 4.320 0.000 0.000 0.200 28 K C 0.610 177.247 176.600 0.062 0.000 1.278 28 K CA 0.569 56.889 56.287 0.054 0.000 0.925 28 K CB 1.918 34.444 32.500 0.043 0.000 1.225 28 K HN 0.164 nan 8.250 nan 0.000 0.514 29 V N 0.395 120.368 119.914 0.098 0.000 2.462 29 V HA 0.279 4.399 4.120 0.000 0.000 0.257 29 V C -2.303 173.840 176.094 0.082 0.000 0.944 29 V CA -1.395 60.955 62.300 0.084 0.000 0.903 29 V CB 1.372 33.262 31.823 0.112 0.000 1.128 29 V HN -0.151 nan 8.190 nan 0.000 0.486 30 P HA -0.151 nan 4.420 nan 0.000 0.218 30 P C 1.430 178.750 177.300 0.033 0.000 1.149 30 P CA 1.425 64.551 63.100 0.044 0.000 0.817 30 P CB 0.633 32.346 31.700 0.022 0.000 0.785 31 K N -0.363 120.041 120.400 0.006 0.000 2.031 31 K HA -0.058 4.262 4.320 0.000 0.000 0.205 31 K C 1.979 178.607 176.600 0.046 0.000 1.049 31 K CA 1.699 57.967 56.287 -0.031 0.000 0.939 31 K CB -0.374 32.028 32.500 -0.163 0.000 0.717 31 K HN 0.011 nan 8.250 nan 0.000 0.438 32 T N 0.783 115.392 114.554 0.092 0.000 2.777 32 T HA -0.096 4.254 4.350 0.000 0.000 0.266 32 T C 1.892 176.520 174.700 -0.120 0.000 1.040 32 T CA 1.204 63.347 62.100 0.072 0.000 1.141 32 T CB -0.264 68.626 68.868 0.038 0.000 0.868 32 T HN 0.351 nan 8.240 nan 0.000 0.444 33 A N 1.649 124.469 122.820 0.001 0.000 1.902 33 A HA -0.127 4.193 4.320 0.000 0.000 0.217 33 A C 2.239 179.866 177.584 0.072 0.000 1.181 33 A CA 1.966 54.045 52.037 0.070 0.000 0.623 33 A CB -0.612 18.456 19.000 0.114 0.000 0.818 33 A HN 0.475 nan 8.150 nan 0.000 0.443 34 E N 0.666 120.896 120.200 0.050 0.000 2.106 34 E HA -0.208 4.142 4.350 0.000 0.000 0.192 34 E C 1.775 178.353 176.600 -0.038 0.000 0.984 34 E CA 1.612 58.029 56.400 0.028 0.000 0.806 34 E CB -0.443 29.288 29.700 0.051 0.000 0.750 34 E HN 0.621 nan 8.360 nan 0.000 0.458 35 N N -0.633 118.027 118.700 -0.067 0.000 2.069 35 N HA -0.205 4.535 4.740 0.000 0.000 0.191 35 N C 1.620 177.082 175.510 -0.081 0.000 1.031 35 N CA 1.725 54.657 53.050 -0.198 0.000 0.852 35 N CB -0.541 37.847 38.487 -0.165 0.000 1.018 35 N HN 0.310 nan 8.380 nan 0.000 0.423 36 F N 0.903 120.768 119.950 -0.142 0.000 2.206 36 F HA 0.121 4.649 4.527 0.000 0.000 0.298 36 F C 2.558 178.332 175.800 -0.043 0.000 1.090 36 F CA 0.819 58.795 58.000 -0.040 0.000 1.323 36 F CB -0.244 38.749 39.000 -0.011 0.000 1.028 36 F HN -0.008 nan 8.300 nan 0.000 0.492 37 R N 0.492 121.080 120.500 0.148 0.000 2.073 37 R HA -0.174 4.166 4.340 0.000 0.000 0.234 37 R C 2.312 178.537 176.300 -0.126 0.000 1.134 37 R CA 1.515 57.639 56.100 0.039 0.000 0.952 37 R CB -0.718 29.612 30.300 0.049 0.000 0.850 37 R HN 0.368 nan 8.270 nan 0.000 0.433 38 A N 0.929 123.645 122.820 -0.173 0.000 1.930 38 A HA -0.082 4.238 4.320 0.000 0.000 0.217 38 A C 2.217 179.571 177.584 -0.383 0.000 1.175 38 A CA 0.962 52.843 52.037 -0.259 0.000 0.627 38 A CB -0.406 18.427 19.000 -0.279 0.000 0.815 38 A HN 0.341 nan 8.150 nan 0.000 0.443 39 L N -0.568 120.371 121.223 -0.474 0.000 2.141 39 L HA -0.131 4.209 4.340 0.000 0.000 0.209 39 L C 2.677 179.150 176.870 -0.660 0.000 1.094 39 L CA 1.358 55.741 54.840 -0.761 0.000 0.763 39 L CB -0.293 41.013 42.059 -1.256 0.000 0.908 39 L HN 0.305 nan 8.230 nan 0.000 0.437 40 S N -1.049 114.392 115.700 -0.432 0.000 2.436 40 S HA -0.119 4.351 4.470 0.000 0.000 0.228 40 S C 2.019 176.486 174.600 -0.222 0.000 1.014 40 S CA 1.538 59.610 58.200 -0.213 0.000 0.950 40 S CB -0.147 62.938 63.200 -0.192 0.000 0.784 40 S HN 0.632 nan 8.310 nan 0.000 0.504 41 T N -1.622 112.794 114.554 -0.230 0.000 3.054 41 T HA 0.300 4.650 4.350 0.000 0.000 0.259 41 T C 1.644 176.215 174.700 -0.216 0.000 1.092 41 T CA 1.020 63.007 62.100 -0.189 0.000 1.121 41 T CB -0.246 68.534 68.868 -0.147 0.000 0.912 41 T HN 0.505 nan 8.240 nan 0.000 0.489 42 G N 2.320 110.937 108.800 -0.304 0.000 2.148 42 G HA2 -0.362 3.598 3.960 0.000 0.000 0.254 42 G HA3 -0.362 3.598 3.960 0.000 0.000 0.254 42 G C 0.698 175.394 174.900 -0.339 0.000 0.981 42 G CA 0.723 45.618 45.100 -0.342 0.000 0.670 42 G HN 0.809 nan 8.290 nan 0.000 0.528 43 E N -0.279 119.738 120.200 -0.305 0.000 2.204 43 E HA -0.099 4.251 4.350 0.000 0.000 0.195 43 E C 1.731 178.141 176.600 -0.317 0.000 0.990 43 E CA 1.051 57.299 56.400 -0.254 0.000 0.821 43 E CB -0.120 29.463 29.700 -0.194 0.000 0.750 43 E HN 0.306 nan 8.360 nan 0.000 0.477 44 K N -0.073 120.024 120.400 -0.504 0.000 2.444 44 K HA 0.113 4.433 4.320 0.000 0.000 0.193 44 K C 1.127 177.311 176.600 -0.693 0.000 1.024 44 K CA 0.712 56.633 56.287 -0.611 0.000 1.077 44 K CB 0.944 32.968 32.500 -0.794 0.000 0.833 44 K HN 0.427 nan 8.250 nan 0.000 0.517 45 G N 1.101 109.565 108.800 -0.560 0.000 2.211 45 G HA2 -0.206 3.754 3.960 0.000 0.000 0.201 45 G HA3 -0.206 3.754 3.960 0.000 0.000 0.201 45 G C 0.001 174.804 174.900 -0.162 0.000 0.997 45 G CA 0.020 44.957 45.100 -0.272 0.000 0.652 45 G HN 0.305 nan 8.290 nan 0.000 0.500 46 F N -1.999 117.835 119.950 -0.193 0.000 2.713 46 F HA 0.835 5.362 4.527 0.000 0.000 0.311 46 F C 0.375 175.827 175.800 -0.580 0.000 1.141 46 F CA -0.536 57.292 58.000 -0.287 0.000 0.939 46 F CB 1.046 39.979 39.000 -0.111 0.000 1.325 46 F HN 1.216 nan 8.300 nan 0.000 0.453 47 G N -0.047 108.294 108.800 -0.765 0.000 2.345 47 G HA2 0.176 4.136 3.960 0.000 0.000 0.285 47 G HA3 0.176 4.136 3.960 0.000 0.000 0.285 47 G C -1.425 172.944 174.900 -0.886 0.000 1.297 47 G CA -0.606 43.855 45.100 -1.065 0.000 0.875 47 G HN 0.642 nan 8.290 nan 0.000 0.506 48 Y N 0.583 120.576 120.300 -0.511 0.000 2.516 48 Y HA 0.219 4.769 4.550 0.000 0.000 0.291 48 Y C 1.954 177.712 175.900 -0.237 0.000 1.131 48 Y CA 0.621 58.531 58.100 -0.317 0.000 1.281 48 Y CB 0.007 38.282 38.460 -0.308 0.000 1.013 48 Y HN 0.385 nan 8.280 nan 0.000 0.554 49 K N 0.535 120.882 120.400 -0.088 0.000 2.419 49 K HA 0.228 4.548 4.320 0.000 0.000 0.282 49 K C 1.015 177.608 176.600 -0.011 0.000 1.056 49 K CA 1.053 57.304 56.287 -0.059 0.000 1.035 49 K CB -0.351 32.110 32.500 -0.064 0.000 0.921 49 K HN 0.507 nan 8.250 nan 0.000 0.472 50 G N 2.393 111.199 108.800 0.010 0.000 2.179 50 G HA2 -0.275 3.685 3.960 0.000 0.000 0.220 50 G HA3 -0.275 3.685 3.960 0.000 0.000 0.220 50 G C -0.006 174.953 174.900 0.098 0.000 0.990 50 G CA 0.209 45.338 45.100 0.048 0.000 0.646 50 G HN 0.801 nan 8.290 nan 0.000 0.517 51 S N -0.644 115.119 115.700 0.105 0.000 2.681 51 S HA 0.777 5.247 4.470 0.000 0.000 0.270 51 S C 0.692 175.353 174.600 0.103 0.000 1.209 51 S CA -0.016 58.292 58.200 0.180 0.000 0.988 51 S CB 1.918 65.220 63.200 0.171 0.000 1.006 51 S HN 1.841 nan 8.310 nan 0.000 0.558 52 C N -0.837 118.543 119.300 0.133 0.000 2.848 52 C HA 0.852 5.312 4.460 0.000 0.000 0.317 52 C C -0.943 174.065 174.990 0.030 0.000 1.260 52 C CA -1.299 57.795 59.018 0.127 0.000 1.656 52 C CB -0.183 27.650 27.740 0.154 0.000 2.174 52 C HN 0.707 nan 8.230 nan 0.000 0.479 53 F N 2.550 122.516 119.950 0.027 0.000 2.375 53 F HA 0.350 4.877 4.527 0.000 0.000 0.362 53 F C 1.914 177.704 175.800 -0.017 0.000 1.129 53 F CA -0.179 57.805 58.000 -0.028 0.000 1.154 53 F CB 0.347 39.324 39.000 -0.038 0.000 1.205 53 F HN 0.819 nan 8.300 nan 0.000 0.513 54 H N 2.135 121.251 119.070 0.077 0.000 2.563 54 H HA 0.226 4.782 4.556 0.000 0.000 0.264 54 H C 0.259 175.629 175.328 0.071 0.000 0.957 54 H CA 0.020 56.107 56.048 0.065 0.000 1.173 54 H CB 0.504 30.281 29.762 0.026 0.000 1.420 54 H HN 0.524 nan 8.280 nan 0.000 0.551 55 R N 0.916 121.161 120.500 -0.426 0.000 2.512 55 R HA 0.492 4.832 4.340 0.000 0.000 0.291 55 R C -1.948 174.282 176.300 -0.117 0.000 1.097 55 R CA -0.391 55.565 56.100 -0.240 0.000 0.940 55 R CB 1.225 31.312 30.300 -0.355 0.000 1.198 55 R HN 0.136 nan 8.270 nan 0.000 0.429 56 I N 6.426 126.994 120.570 -0.004 0.000 2.478 56 I HA 0.405 4.575 4.170 0.000 0.000 0.287 56 I C -0.591 175.560 176.117 0.056 0.000 1.042 56 I CA -0.806 60.511 61.300 0.029 0.000 1.067 56 I CB 2.223 40.259 38.000 0.061 0.000 1.233 56 I HN 0.542 nan 8.210 nan 0.000 0.431 57 I N 7.713 128.327 120.570 0.074 0.000 2.448 57 I HA 0.321 4.491 4.170 0.000 0.000 0.281 57 I C -2.443 173.768 176.117 0.156 0.000 1.027 57 I CA -1.981 59.406 61.300 0.144 0.000 1.111 57 I CB 1.977 40.145 38.000 0.280 0.000 1.236 57 I HN 0.150 nan 8.210 nan 0.000 0.452 58 P HA 0.047 nan 4.420 nan 0.000 0.262 58 P C 0.919 178.297 177.300 0.130 0.000 1.182 58 P CA 0.870 64.024 63.100 0.090 0.000 0.761 58 P CB 0.624 32.353 31.700 0.049 0.000 0.795 59 G N 1.518 110.401 108.800 0.138 0.000 2.176 59 G HA2 -0.328 3.632 3.960 0.000 0.000 0.253 59 G HA3 -0.328 3.632 3.960 0.000 0.000 0.253 59 G C 0.259 175.337 174.900 0.297 0.000 0.979 59 G CA 0.249 45.450 45.100 0.168 0.000 0.641 59 G HN 0.519 nan 8.290 nan 0.000 0.530 60 F N 0.517 120.535 119.950 0.115 0.000 2.043 60 F HA 0.746 5.274 4.527 0.000 0.000 0.236 60 F C 0.425 176.314 175.800 0.149 0.000 1.117 60 F CA 1.501 59.596 58.000 0.158 0.000 1.263 60 F CB 0.214 39.302 39.000 0.147 0.000 1.642 60 F HN 0.546 nan 8.300 nan 0.000 0.518 61 M N -0.189 119.288 119.600 -0.206 0.000 2.895 61 M HA 0.493 4.973 4.480 0.000 0.000 0.271 61 M C -2.006 174.222 176.300 -0.120 0.000 1.174 61 M CA -1.133 54.026 55.300 -0.236 0.000 0.816 61 M CB 1.651 33.957 32.600 -0.490 0.000 1.647 61 M HN -0.018 nan 8.290 nan 0.000 0.506 62 C N 1.306 120.616 119.300 0.018 0.000 2.322 62 C HA 0.767 5.227 4.460 0.000 0.000 0.324 62 C C -0.491 174.613 174.990 0.189 0.000 1.284 62 C CA -0.379 58.693 59.018 0.089 0.000 1.606 62 C CB 0.929 28.697 27.740 0.047 0.000 2.251 62 C HN 0.852 nan 8.230 nan 0.000 0.502 63 Q N 1.728 121.556 119.800 0.048 0.000 2.307 63 Q HA 0.637 4.977 4.340 0.000 0.000 0.262 63 Q C 0.037 175.806 176.000 -0.384 0.000 0.961 63 Q CA 0.017 55.719 55.803 -0.170 0.000 0.882 63 Q CB 1.495 30.060 28.738 -0.287 0.000 1.264 63 Q HN 1.014 nan 8.270 nan 0.000 0.446 64 G N 0.391 108.667 108.800 -0.874 0.000 3.021 64 G HA2 0.587 4.547 3.960 0.000 0.000 0.290 64 G HA3 0.587 4.547 3.960 0.000 0.000 0.290 64 G C 0.153 174.522 174.900 -0.884 0.000 1.291 64 G CA -0.198 44.247 45.100 -1.092 0.000 0.834 64 G HN 1.006 nan 8.290 nan 0.000 0.564 65 G N -0.779 107.721 108.800 -0.500 0.000 2.175 65 G HA2 -0.213 3.747 3.960 0.000 0.000 0.244 65 G HA3 -0.213 3.747 3.960 0.000 0.000 0.244 65 G C 0.150 175.216 174.900 0.278 0.000 0.982 65 G CA 0.646 45.819 45.100 0.122 0.000 0.641 65 G HN 0.849 nan 8.290 nan 0.000 0.527 66 D N 0.830 121.244 120.400 0.023 0.000 2.517 66 D HA 0.421 5.061 4.640 0.000 0.000 0.220 66 D C 1.467 177.605 176.300 -0.271 0.000 1.158 66 D CA -0.758 53.148 54.000 -0.156 0.000 0.992 66 D CB -0.765 39.873 40.800 -0.270 0.000 1.058 66 D HN 0.387 nan 8.370 nan 0.000 0.516 67 F N 0.601 120.425 119.950 -0.209 0.000 2.765 67 F HA 0.146 4.673 4.527 0.000 0.000 0.302 67 F C 1.728 177.288 175.800 -0.400 0.000 1.111 67 F CA 0.306 58.130 58.000 -0.294 0.000 1.359 67 F CB -0.308 38.677 39.000 -0.025 0.000 1.097 67 F HN 0.125 nan 8.300 nan 0.000 0.577 68 T N -3.111 111.046 114.554 -0.661 0.000 3.034 68 T HA 0.253 4.603 4.350 0.000 0.000 0.248 68 T C 1.668 176.179 174.700 -0.314 0.000 1.040 68 T CA 0.018 61.871 62.100 -0.411 0.000 1.107 68 T CB 0.093 68.703 68.868 -0.431 0.000 0.932 68 T HN 0.160 nan 8.240 nan 0.000 0.474 69 R N -0.123 120.138 120.500 -0.398 0.000 2.521 69 R HA 0.248 4.588 4.340 0.000 0.000 0.289 69 R C 0.089 176.332 176.300 -0.094 0.000 0.936 69 R CA 0.093 56.089 56.100 -0.175 0.000 1.089 69 R CB -0.367 29.836 30.300 -0.162 0.000 1.348 69 R HN 0.573 nan 8.270 nan 0.000 0.536 70 H N 0.976 119.975 119.070 -0.117 0.000 2.884 70 H HA -0.160 4.396 4.556 0.000 0.000 0.289 70 H C -0.110 175.125 175.328 -0.156 0.000 1.142 70 H CA 1.377 57.371 56.048 -0.090 0.000 1.158 70 H CB -1.604 28.144 29.762 -0.022 0.000 1.325 70 H HN 0.421 nan 8.280 nan 0.000 0.366 71 N N -1.646 116.899 118.700 -0.260 0.000 2.081 71 N HA 0.252 4.992 4.740 0.000 0.000 0.230 71 N C 1.362 176.499 175.510 -0.621 0.000 1.351 71 N CA 0.664 53.514 53.050 -0.333 0.000 0.840 71 N CB 0.743 39.164 38.487 -0.109 0.000 1.189 71 N HN 0.364 nan 8.380 nan 0.000 0.503 72 G N 0.023 108.303 108.800 -0.868 0.000 2.195 72 G HA2 -0.324 3.636 3.960 0.000 0.000 0.224 72 G HA3 -0.324 3.636 3.960 0.000 0.000 0.224 72 G C 0.888 175.663 174.900 -0.209 0.000 0.990 72 G CA 0.706 45.513 45.100 -0.489 0.000 0.639 72 G HN 0.742 nan 8.290 nan 0.000 0.514 73 T N -1.561 112.870 114.554 -0.206 0.000 3.060 73 T HA 0.570 4.920 4.350 0.000 0.000 0.249 73 T C 1.385 175.996 174.700 -0.149 0.000 1.079 73 T CA 1.247 63.268 62.100 -0.132 0.000 1.013 73 T CB 0.864 69.672 68.868 -0.101 0.000 0.975 73 T HN 1.363 nan 8.240 nan 0.000 0.518 74 G N -0.058 108.618 108.800 -0.207 0.000 3.122 74 G HA2 0.627 4.587 3.960 0.000 0.000 0.180 74 G HA3 0.627 4.587 3.960 0.000 0.000 0.180 74 G C 0.290 175.017 174.900 -0.288 0.000 1.279 74 G CA -0.410 44.538 45.100 -0.253 0.000 0.987 74 G HN 1.076 nan 8.290 nan 0.000 0.589 75 G N -0.994 107.516 108.800 -0.483 0.000 2.785 75 G HA2 0.302 4.262 3.960 0.000 0.000 0.685 75 G HA3 0.302 4.262 3.960 0.000 0.000 0.685 75 G C -0.432 174.235 174.900 -0.388 0.000 1.480 75 G CA 0.310 45.037 45.100 -0.621 0.000 0.915 75 G HN 1.288 nan 8.290 nan 0.000 0.576 76 K N -0.833 119.354 120.400 -0.355 0.000 2.512 76 K HA 0.830 5.150 4.320 0.000 0.000 0.263 76 K C 0.242 176.888 176.600 0.077 0.000 0.966 76 K CA -0.373 55.835 56.287 -0.132 0.000 0.851 76 K CB 1.843 34.187 32.500 -0.260 0.000 1.395 76 K HN 1.349 nan 8.250 nan 0.000 0.440 77 S N 0.534 116.306 115.700 0.120 0.000 2.707 77 S HA 0.266 4.736 4.470 0.000 0.000 0.276 77 S C 1.371 175.969 174.600 -0.002 0.000 1.179 77 S CA -0.810 57.459 58.200 0.115 0.000 0.992 77 S CB 0.253 63.598 63.200 0.241 0.000 1.030 77 S HN 0.842 nan 8.310 nan 0.000 0.554 78 I N -2.108 118.298 120.570 -0.274 0.000 3.111 78 I HA 0.088 4.258 4.170 0.000 0.000 0.272 78 I C 0.479 176.359 176.117 -0.394 0.000 1.268 78 I CA 0.724 61.843 61.300 -0.302 0.000 1.467 78 I CB -0.480 37.216 38.000 -0.508 0.000 1.087 78 I HN 0.565 nan 8.210 nan 0.000 0.467 79 Y N 2.445 122.710 120.300 -0.059 0.000 2.468 79 Y HA 0.608 5.159 4.550 0.000 0.000 0.268 79 Y C 1.347 177.254 175.900 0.012 0.000 1.177 79 Y CA -0.241 57.820 58.100 -0.065 0.000 1.265 79 Y CB -0.253 38.100 38.460 -0.179 0.000 1.103 79 Y HN 0.398 nan 8.280 nan 0.000 0.522 80 G N 0.749 109.612 108.800 0.104 0.000 2.352 80 G HA2 -0.188 3.772 3.960 0.000 0.000 0.324 80 G HA3 -0.188 3.772 3.960 0.000 0.000 0.324 80 G C 0.623 175.569 174.900 0.076 0.000 1.249 80 G CA -0.196 44.952 45.100 0.079 0.000 1.053 80 G HN 0.267 nan 8.290 nan 0.000 0.492 81 E N 0.145 120.374 120.200 0.049 0.000 2.106 81 E HA 0.060 4.410 4.350 0.000 0.000 0.192 81 E C 1.021 177.666 176.600 0.075 0.000 0.984 81 E CA 1.443 57.855 56.400 0.020 0.000 0.806 81 E CB -0.131 29.565 29.700 -0.005 0.000 0.750 81 E HN 0.819 nan 8.360 nan 0.000 0.458 82 K N -0.195 120.285 120.400 0.132 0.000 2.555 82 K HA 0.472 4.792 4.320 0.000 0.000 0.279 82 K C -1.288 175.489 176.600 0.295 0.000 0.986 82 K CA -1.027 55.360 56.287 0.167 0.000 0.880 82 K CB 1.650 34.184 32.500 0.058 0.000 1.474 82 K HN 0.098 nan 8.250 nan 0.000 0.433 83 F N -1.370 118.626 119.950 0.077 0.000 2.664 83 F HA 0.515 5.042 4.527 0.000 0.000 0.317 83 F C -0.904 174.909 175.800 0.022 0.000 1.108 83 F CA -1.104 56.933 58.000 0.061 0.000 0.957 83 F CB 1.071 40.145 39.000 0.124 0.000 1.365 83 F HN 0.564 nan 8.300 nan 0.000 0.475 84 E N 0.184 120.447 120.200 0.106 0.000 2.374 84 E HA 0.131 4.481 4.350 0.000 0.000 0.260 84 E C -1.047 175.469 176.600 -0.140 0.000 1.101 84 E CA -0.486 55.890 56.400 -0.040 0.000 0.907 84 E CB 0.370 30.075 29.700 0.008 0.000 1.014 84 E HN 0.556 nan 8.360 nan 0.000 0.427 85 D N 2.084 122.377 120.400 -0.177 0.000 2.402 85 D HA -0.058 4.582 4.640 0.000 0.000 0.268 85 D C 0.837 176.974 176.300 -0.272 0.000 1.294 85 D CA 0.365 54.198 54.000 -0.278 0.000 0.945 85 D CB 0.659 41.270 40.800 -0.315 0.000 1.112 85 D HN 0.613 nan 8.370 nan 0.000 0.517 86 E N 2.611 122.691 120.200 -0.200 0.000 2.031 86 E HA -0.207 4.143 4.350 0.000 0.000 0.193 86 E C 0.218 176.702 176.600 -0.193 0.000 0.994 86 E CA 1.033 57.363 56.400 -0.117 0.000 0.800 86 E CB 0.331 30.019 29.700 -0.020 0.000 0.752 86 E HN 0.662 nan 8.360 nan 0.000 0.447 87 N N -3.125 115.390 118.700 -0.307 0.000 3.227 87 N HA 0.105 4.846 4.740 0.000 0.000 0.241 87 N C -1.325 173.899 175.510 -0.476 0.000 1.480 87 N CA -0.657 52.201 53.050 -0.320 0.000 0.886 87 N CB 0.010 38.438 38.487 -0.100 0.000 1.406 87 N HN -0.077 nan 8.380 nan 0.000 0.514 88 F N 0.000 119.974 119.950 0.040 0.000 2.850 88 F HA 0.533 5.060 4.527 0.000 0.000 0.329 88 F C 1.201 177.015 175.800 0.023 0.000 1.182 88 F CA -0.742 57.283 58.000 0.042 0.000 1.270 88 F CB -0.348 38.683 39.000 0.052 0.000 0.979 88 F HN 0.428 nan 8.300 nan 0.000 0.506 89 I N -0.146 120.497 120.570 0.122 0.000 2.113 89 I HA -0.271 3.899 4.170 0.000 0.000 0.242 89 I C 1.006 177.152 176.117 0.049 0.000 1.064 89 I CA 1.417 62.759 61.300 0.070 0.000 1.320 89 I CB -0.262 37.753 38.000 0.025 0.000 1.028 89 I HN 0.001 nan 8.210 nan 0.000 0.406 90 L N 1.536 122.780 121.223 0.035 0.000 2.371 90 L HA 0.222 4.562 4.340 0.000 0.000 0.272 90 L C 0.152 177.006 176.870 -0.027 0.000 1.124 90 L CA -0.355 54.473 54.840 -0.020 0.000 0.816 90 L CB 0.527 42.564 42.059 -0.037 0.000 1.129 90 L HN 0.044 nan 8.230 nan 0.000 0.448 91 K N 0.614 120.980 120.400 -0.057 0.000 2.211 91 K HA 0.389 4.709 4.320 0.000 0.000 0.237 91 K C -0.783 175.730 176.600 -0.145 0.000 1.002 91 K CA -0.936 55.318 56.287 -0.055 0.000 0.885 91 K CB 0.956 33.468 32.500 0.021 0.000 1.136 91 K HN 0.402 nan 8.250 nan 0.000 0.448 92 H N 0.685 119.761 119.070 0.011 0.000 3.008 92 H HA 0.085 4.641 4.556 0.000 0.000 0.268 92 H C 0.788 176.105 175.328 -0.017 0.000 1.323 92 H CA 0.025 56.062 56.048 -0.018 0.000 1.401 92 H CB 0.059 29.791 29.762 -0.050 0.000 1.556 92 H HN 0.607 nan 8.280 nan 0.000 0.502 93 T N -0.528 114.059 114.554 0.054 0.000 3.037 93 T HA 0.369 4.719 4.350 0.000 0.000 0.252 93 T C 1.132 175.862 174.700 0.050 0.000 1.073 93 T CA 0.277 62.402 62.100 0.042 0.000 1.091 93 T CB 0.614 69.490 68.868 0.013 0.000 0.935 93 T HN 0.619 nan 8.240 nan 0.000 0.488 94 G N 1.143 109.976 108.800 0.055 0.000 2.340 94 G HA2 0.506 4.467 3.960 0.000 0.000 0.299 94 G HA3 0.506 4.467 3.960 0.000 0.000 0.299 94 G C -3.357 171.578 174.900 0.058 0.000 1.291 94 G CA -1.106 44.029 45.100 0.058 0.000 0.841 94 G HN -0.029 nan 8.290 nan 0.000 0.500 95 P HA 0.366 nan 4.420 nan 0.000 0.267 95 P C 1.036 178.358 177.300 0.037 0.000 1.200 95 P CA 1.851 64.984 63.100 0.056 0.000 0.772 95 P CB 1.009 32.740 31.700 0.052 0.000 0.855 96 G N 1.553 110.374 108.800 0.035 0.000 2.234 96 G HA2 -0.204 3.756 3.960 0.000 0.000 0.235 96 G HA3 -0.204 3.756 3.960 0.000 0.000 0.235 96 G C 0.201 175.096 174.900 -0.008 0.000 0.997 96 G CA -0.466 44.647 45.100 0.022 0.000 0.623 96 G HN 0.477 nan 8.290 nan 0.000 0.514 97 I N 1.539 122.090 120.570 -0.032 0.000 2.668 97 I HA 0.207 4.377 4.170 0.000 0.000 0.285 97 I C 0.506 176.456 176.117 -0.279 0.000 1.168 97 I CA -0.335 60.892 61.300 -0.120 0.000 1.424 97 I CB 0.850 38.800 38.000 -0.084 0.000 1.377 97 I HN 0.132 nan 8.210 nan 0.000 0.560 98 L N 7.351 128.287 121.223 -0.479 0.000 2.257 98 L HA 0.373 4.713 4.340 0.000 0.000 0.290 98 L C 0.101 176.408 176.870 -0.938 0.000 1.044 98 L CA 0.475 54.840 54.840 -0.793 0.000 0.810 98 L CB 1.005 42.342 42.059 -1.203 0.000 1.193 98 L HN 0.683 nan 8.230 nan 0.000 0.425 99 S N 4.994 120.211 115.700 -0.805 0.000 2.661 99 S HA 0.727 5.198 4.470 0.000 0.000 0.285 99 S C -0.715 173.949 174.600 0.107 0.000 1.138 99 S CA -0.850 57.105 58.200 -0.408 0.000 0.855 99 S CB 1.177 64.077 63.200 -0.500 0.000 1.136 99 S HN 0.493 nan 8.310 nan 0.000 0.484 100 M N 2.835 122.744 119.600 0.516 0.000 2.233 100 M HA 0.464 4.944 4.480 0.000 0.000 0.355 100 M C 0.451 177.217 176.300 0.777 0.000 1.191 100 M CA -0.426 55.229 55.300 0.592 0.000 1.101 100 M CB 0.644 33.455 32.600 0.350 0.000 1.592 100 M HN 0.815 nan 8.290 nan 0.000 0.461 101 A N 4.227 127.436 122.820 0.648 0.000 2.332 101 A HA 0.638 4.958 4.320 0.000 0.000 0.258 101 A C 0.062 177.846 177.584 0.334 0.000 1.087 101 A CA -0.303 52.035 52.037 0.500 0.000 0.802 101 A CB 0.231 19.414 19.000 0.305 0.000 1.042 101 A HN 0.991 nan 8.150 nan 0.000 0.489 102 N N -2.157 116.704 118.700 0.269 0.000 3.106 102 N HA 0.565 5.305 4.740 0.000 0.000 0.253 102 N C -0.830 174.739 175.510 0.098 0.000 1.506 102 N CA -0.094 53.026 53.050 0.117 0.000 0.876 102 N CB 1.211 39.706 38.487 0.014 0.000 1.452 102 N HN 0.727 nan 8.380 nan 0.000 0.542 103 A N -0.623 122.224 122.820 0.045 0.000 3.041 103 A HA 0.803 5.123 4.320 0.000 0.000 0.307 103 A C 0.793 178.391 177.584 0.022 0.000 1.116 103 A CA 0.200 52.260 52.037 0.039 0.000 1.001 103 A CB -1.381 17.633 19.000 0.023 0.000 1.112 103 A HN 1.687 nan 8.150 nan 0.000 0.556 104 G N 0.111 108.919 108.800 0.013 0.000 2.549 104 G HA2 0.015 3.975 3.960 0.000 0.000 0.404 104 G HA3 0.015 3.975 3.960 0.000 0.000 0.404 104 G C -3.369 171.524 174.900 -0.012 0.000 1.292 104 G CA -0.757 44.343 45.100 0.001 0.000 0.935 104 G HN 0.200 nan 8.290 nan 0.000 0.512 105 P HA 0.254 nan 4.420 nan 0.000 0.267 105 P C 0.065 177.365 177.300 0.000 0.000 1.205 105 P CA 0.384 63.499 63.100 0.024 0.000 0.765 105 P CB 0.199 31.925 31.700 0.044 0.000 0.828 106 N N 0.529 119.216 118.700 -0.023 0.000 2.738 106 N HA -0.128 4.612 4.740 0.000 0.000 0.249 106 N C -0.145 175.324 175.510 -0.067 0.000 1.047 106 N CA 1.467 54.483 53.050 -0.058 0.000 0.707 106 N CB -2.064 36.411 38.487 -0.020 0.000 0.937 106 N HN 0.570 nan 8.380 nan 0.000 0.545 107 T N -4.079 110.423 114.554 -0.088 0.000 3.339 107 T HA 0.151 4.501 4.350 0.000 0.000 0.292 107 T C 0.266 174.901 174.700 -0.109 0.000 1.012 107 T CA -0.612 61.446 62.100 -0.070 0.000 0.937 107 T CB 0.439 69.291 68.868 -0.027 0.000 1.164 107 T HN 0.059 nan 8.240 nan 0.000 0.509 108 N N 1.379 119.915 118.700 -0.273 0.000 2.492 108 N HA 0.385 5.125 4.740 0.000 0.000 0.262 108 N C 0.741 176.135 175.510 -0.193 0.000 1.202 108 N CA 0.573 53.399 53.050 -0.373 0.000 0.926 108 N CB 1.583 39.471 38.487 -0.998 0.000 1.078 108 N HN 0.569 nan 8.380 nan 0.000 0.454 109 G N 0.212 109.035 108.800 0.039 0.000 2.710 109 G HA2 0.046 4.006 3.960 0.000 0.000 0.198 109 G HA3 0.046 4.006 3.960 0.000 0.000 0.198 109 G C 0.499 175.582 174.900 0.305 0.000 1.797 109 G CA -0.049 45.162 45.100 0.184 0.000 0.759 109 G HN 0.522 nan 8.290 nan 0.000 0.808 110 S N -0.495 115.374 115.700 0.281 0.000 2.578 110 S HA 0.297 4.767 4.470 0.000 0.000 0.228 110 S C 0.613 175.570 174.600 0.595 0.000 1.022 110 S CA -0.209 58.276 58.200 0.475 0.000 0.967 110 S CB 0.325 63.866 63.200 0.570 0.000 0.914 110 S HN 0.405 nan 8.310 nan 0.000 0.515 111 Q N 1.291 121.319 119.800 0.379 0.000 2.327 111 Q HA 0.564 4.904 4.340 0.000 0.000 0.254 111 Q C -0.807 175.476 176.000 0.473 0.000 0.952 111 Q CA -0.299 55.696 55.803 0.320 0.000 0.884 111 Q CB 0.724 29.565 28.738 0.172 0.000 1.224 111 Q HN 0.629 nan 8.270 nan 0.000 0.422 112 F N -0.188 119.955 119.950 0.322 0.000 2.692 112 F HA 0.791 5.318 4.527 0.000 0.000 0.320 112 F C -1.350 174.682 175.800 0.386 0.000 1.123 112 F CA -1.806 56.425 58.000 0.385 0.000 0.961 112 F CB 1.060 40.306 39.000 0.410 0.000 1.383 112 F HN 0.405 nan 8.300 nan 0.000 0.483 113 F N -0.018 120.087 119.950 0.259 0.000 2.578 113 F HA 0.808 5.335 4.527 0.000 0.000 0.311 113 F C -1.775 174.134 175.800 0.182 0.000 1.094 113 F CA -2.040 56.015 58.000 0.091 0.000 0.923 113 F CB 1.330 40.273 39.000 -0.094 0.000 1.230 113 F HN 0.481 nan 8.300 nan 0.000 0.450 114 I N 3.511 124.244 120.570 0.273 0.000 2.312 114 I HA 0.302 4.473 4.170 0.000 0.000 0.290 114 I C -0.352 175.839 176.117 0.123 0.000 1.008 114 I CA -0.601 60.797 61.300 0.164 0.000 1.226 114 I CB 0.993 39.183 38.000 0.317 0.000 1.371 114 I HN 0.700 nan 8.210 nan 0.000 0.468 115 C N 3.719 123.052 119.300 0.056 0.000 2.657 115 C HA 0.213 4.673 4.460 0.000 0.000 0.404 115 C C 1.791 176.835 174.990 0.089 0.000 1.291 115 C CA -0.139 58.938 59.018 0.099 0.000 2.218 115 C CB 0.482 28.282 27.740 0.100 0.000 2.687 115 C HN 0.881 nan 8.230 nan 0.000 0.634 116 T N -1.935 112.684 114.554 0.108 0.000 3.043 116 T HA 0.541 4.891 4.350 0.000 0.000 0.272 116 T C 0.009 174.783 174.700 0.124 0.000 0.990 116 T CA 0.461 62.623 62.100 0.103 0.000 0.897 116 T CB 0.134 69.058 68.868 0.093 0.000 1.111 116 T HN 1.026 nan 8.240 nan 0.000 0.529 117 A N 0.861 123.776 122.820 0.159 0.000 2.567 117 A HA 0.737 5.057 4.320 0.000 0.000 0.289 117 A C -1.131 176.538 177.584 0.141 0.000 1.177 117 A CA -1.089 51.045 52.037 0.161 0.000 0.694 117 A CB 1.131 20.266 19.000 0.224 0.000 1.292 117 A HN 0.238 nan 8.150 nan 0.000 0.425 118 K N 1.028 121.505 120.400 0.128 0.000 2.383 118 K HA 0.307 4.627 4.320 0.000 0.000 0.286 118 K C -0.201 176.414 176.600 0.025 0.000 1.051 118 K CA 0.743 57.084 56.287 0.090 0.000 0.974 118 K CB 0.190 32.749 32.500 0.098 0.000 0.968 118 K HN 0.707 nan 8.250 nan 0.000 0.475 119 T N 0.956 115.403 114.554 -0.180 0.000 3.390 119 T HA 0.113 4.463 4.350 0.000 0.000 0.315 119 T C 0.715 174.916 174.700 -0.832 0.000 1.799 119 T CA -0.676 60.882 62.100 -0.904 0.000 1.553 119 T CB 0.578 68.999 68.868 -0.743 0.000 1.002 119 T HN 0.780 nan 8.240 nan 0.000 0.715 120 E N 1.093 121.092 120.200 -0.334 0.000 2.347 120 E HA -0.113 4.237 4.350 0.000 0.000 0.196 120 E C 1.290 177.880 176.600 -0.018 0.000 1.008 120 E CA 0.794 57.158 56.400 -0.059 0.000 0.852 120 E CB -0.220 29.533 29.700 0.089 0.000 0.783 120 E HN 0.959 nan 8.360 nan 0.000 0.505 121 W N 0.114 121.414 121.300 0.000 0.000 2.611 121 W HA 0.042 4.702 4.660 0.000 0.000 0.251 121 W C 1.086 177.593 176.519 -0.021 0.000 1.265 121 W CA 0.199 57.532 57.345 -0.022 0.000 1.295 121 W CB -0.276 29.151 29.460 -0.055 0.000 1.129 121 W HN -0.040 nan 8.180 nan 0.000 0.630 122 L N 0.874 121.845 121.223 -0.420 0.000 2.585 122 L HA 0.123 4.463 4.340 0.000 0.000 0.226 122 L C 0.356 177.230 176.870 0.006 0.000 1.113 122 L CA -0.132 54.527 54.840 -0.302 0.000 0.876 122 L CB -0.715 40.877 42.059 -0.778 0.000 1.072 122 L HN -0.233 nan 8.230 nan 0.000 0.468 123 D N 1.690 122.147 120.400 0.094 0.000 2.493 123 D HA 0.370 5.010 4.640 0.000 0.000 0.240 123 D C 0.806 177.107 176.300 0.001 0.000 1.142 123 D CA 1.332 55.463 54.000 0.219 0.000 0.872 123 D CB 0.950 41.837 40.800 0.145 0.000 1.173 123 D HN 0.286 nan 8.370 nan 0.000 0.467 127 V N 3.924 124.125 119.914 0.479 0.000 2.415 127 V HA 0.021 4.141 4.120 0.000 0.000 0.267 127 V C 0.766 177.033 176.094 0.288 0.000 1.042 127 V CA -0.245 62.227 62.300 0.287 0.000 1.000 127 V CB 0.728 32.596 31.823 0.074 0.000 1.015 127 V HN 0.361 nan 8.190 nan 0.000 0.478 128 V N 7.185 127.177 119.914 0.129 0.000 2.614 128 V HA 0.228 4.348 4.120 0.000 0.000 0.291 128 V C 0.545 176.733 176.094 0.156 0.000 1.049 128 V CA 0.311 62.598 62.300 -0.022 0.000 1.038 128 V CB 0.794 32.490 31.823 -0.212 0.000 0.980 128 V HN 0.945 nan 8.190 nan 0.000 0.481 129 F N 1.647 121.562 119.950 -0.058 0.000 2.974 129 F HA 0.784 5.311 4.527 0.000 0.000 0.357 129 F C 0.371 176.003 175.800 -0.280 0.000 1.114 129 F CA 0.107 58.077 58.000 -0.051 0.000 1.099 129 F CB 0.151 39.097 39.000 -0.089 0.000 1.205 129 F HN 0.608 nan 8.300 nan 0.000 0.535 130 G N 0.625 108.890 108.800 -0.891 0.000 2.488 130 G HA2 0.523 4.483 3.960 0.000 0.000 0.301 130 G HA3 0.523 4.483 3.960 0.000 0.000 0.301 130 G C -2.291 172.070 174.900 -0.897 0.000 1.339 130 G CA -0.984 43.333 45.100 -1.307 0.000 0.803 130 G HN 0.265 nan 8.290 nan 0.000 0.482 131 K N -0.407 119.578 120.400 -0.691 0.000 2.572 131 K HA 0.493 4.813 4.320 0.000 0.000 0.263 131 K C -0.845 175.702 176.600 -0.089 0.000 0.932 131 K CA -0.699 55.454 56.287 -0.224 0.000 0.838 131 K CB 2.594 35.106 32.500 0.020 0.000 1.366 131 K HN 0.443 nan 8.250 nan 0.000 0.425 132 V N 4.763 124.665 119.914 -0.020 0.000 2.617 132 V HA -0.047 4.074 4.120 0.000 0.000 0.304 132 V C 1.195 177.212 176.094 -0.128 0.000 1.040 132 V CA 0.801 63.016 62.300 -0.141 0.000 1.149 132 V CB 1.086 32.828 31.823 -0.135 0.000 0.914 132 V HN 0.815 nan 8.190 nan 0.000 0.487 133 K N 2.922 123.212 120.400 -0.184 0.000 2.167 133 K HA 0.220 4.540 4.320 0.000 0.000 0.214 133 K C 0.347 176.878 176.600 -0.115 0.000 1.024 133 K CA 0.206 56.425 56.287 -0.112 0.000 0.951 133 K CB 0.326 32.768 32.500 -0.098 0.000 0.907 133 K HN 0.762 nan 8.250 nan 0.000 0.459 134 E N -1.404 118.706 120.200 -0.150 0.000 2.207 134 E HA 0.375 4.725 4.350 0.000 0.000 0.270 134 E C -0.426 176.078 176.600 -0.159 0.000 0.927 134 E CA -0.001 56.327 56.400 -0.120 0.000 0.799 134 E CB 1.885 31.530 29.700 -0.091 0.000 1.172 134 E HN 0.513 nan 8.360 nan 0.000 0.404 135 G N 1.743 110.480 108.800 -0.104 0.000 2.144 135 G HA2 -0.279 3.681 3.960 0.000 0.000 0.218 135 G HA3 -0.279 3.681 3.960 0.000 0.000 0.218 135 G C 0.754 175.609 174.900 -0.075 0.000 0.988 135 G CA 0.294 45.341 45.100 -0.089 0.000 0.659 135 G HN 0.505 nan 8.290 nan 0.000 0.522 136 M N 2.228 121.787 119.600 -0.069 0.000 2.195 136 M HA -0.086 4.394 4.480 0.000 0.000 0.260 136 M C 2.493 178.784 176.300 -0.016 0.000 1.066 136 M CA 2.600 57.876 55.300 -0.040 0.000 1.089 136 M CB -0.565 32.019 32.600 -0.027 0.000 1.377 136 M HN 0.598 nan 8.290 nan 0.000 0.411 137 N N 0.387 119.078 118.700 -0.014 0.000 2.104 137 N HA -0.199 4.541 4.740 0.000 0.000 0.190 137 N C 1.512 177.026 175.510 0.007 0.000 1.024 137 N CA 1.923 54.971 53.050 -0.002 0.000 0.853 137 N CB -0.979 37.506 38.487 -0.003 0.000 1.008 137 N HN 0.365 nan 8.380 nan 0.000 0.424 138 I N 1.068 121.641 120.570 0.005 0.000 2.567 138 I HA -0.113 4.058 4.170 0.000 0.000 0.257 138 I C 2.182 178.313 176.117 0.023 0.000 1.184 138 I CA 0.477 61.790 61.300 0.021 0.000 1.451 138 I CB -0.877 37.136 38.000 0.022 0.000 1.089 138 I HN 0.009 nan 8.210 nan 0.000 0.441 139 V N 0.439 120.360 119.914 0.011 0.000 2.446 139 V HA -0.121 3.999 4.120 0.000 0.000 0.244 139 V C 2.289 178.393 176.094 0.016 0.000 1.039 139 V CA 1.011 63.318 62.300 0.011 0.000 1.045 139 V CB -0.520 31.321 31.823 0.030 0.000 0.681 139 V HN 0.342 nan 8.190 nan 0.000 0.459 140 E N 0.736 120.946 120.200 0.017 0.000 2.160 140 E HA -0.198 4.152 4.350 0.000 0.000 0.195 140 E C 2.268 178.873 176.600 0.008 0.000 0.991 140 E CA 1.310 57.718 56.400 0.013 0.000 0.810 140 E CB -0.259 29.446 29.700 0.009 0.000 0.742 140 E HN 0.609 nan 8.360 nan 0.000 0.466 141 A N 1.041 123.877 122.820 0.027 0.000 1.872 141 A HA -0.161 4.159 4.320 0.000 0.000 0.214 141 A C 2.152 179.819 177.584 0.138 0.000 1.187 141 A CA 1.169 53.239 52.037 0.055 0.000 0.614 141 A CB -0.427 18.629 19.000 0.093 0.000 0.826 141 A HN 0.112 nan 8.150 nan 0.000 0.442 142 M N -0.815 118.878 119.600 0.155 0.000 2.144 142 M HA -0.224 4.256 4.480 0.000 0.000 0.260 142 M C 2.095 178.500 176.300 0.175 0.000 1.067 142 M CA 1.943 57.365 55.300 0.204 0.000 1.095 142 M CB -0.389 32.189 32.600 -0.037 0.000 1.365 142 M HN 0.575 nan 8.290 nan 0.000 0.406 143 E N 0.278 120.511 120.200 0.056 0.000 2.160 143 E HA -0.212 4.138 4.350 0.000 0.000 0.195 143 E C 1.954 178.549 176.600 -0.010 0.000 0.991 143 E CA 1.075 57.492 56.400 0.028 0.000 0.810 143 E CB 0.071 29.782 29.700 0.017 0.000 0.742 143 E HN 0.441 nan 8.360 nan 0.000 0.466 144 R N -0.707 119.722 120.500 -0.118 0.000 2.237 144 R HA -0.096 4.244 4.340 0.000 0.000 0.219 144 R C 1.359 177.405 176.300 -0.423 0.000 1.080 144 R CA 0.677 56.595 56.100 -0.303 0.000 0.995 144 R CB -0.037 29.999 30.300 -0.440 0.000 0.875 144 R HN 0.213 nan 8.270 nan 0.000 0.462 145 F N -0.497 119.453 119.950 0.001 0.000 2.797 145 F HA 0.186 4.713 4.527 0.000 0.000 0.302 145 F C 1.736 177.545 175.800 0.015 0.000 1.130 145 F CA -0.140 57.864 58.000 0.008 0.000 1.387 145 F CB -0.066 38.938 39.000 0.006 0.000 1.107 145 F HN -0.033 nan 8.300 nan 0.000 0.577 146 G N -0.250 108.626 108.800 0.126 0.000 2.574 146 G HA2 0.555 4.516 3.960 0.000 0.000 0.248 146 G HA3 0.555 4.516 3.960 0.000 0.000 0.248 146 G C -0.514 174.425 174.900 0.065 0.000 1.422 146 G CA 0.192 45.349 45.100 0.096 0.000 1.051 146 G HN 0.246 nan 8.290 nan 0.000 0.560 147 S N -3.127 112.609 115.700 0.060 0.000 2.645 147 S HA 0.297 4.767 4.470 0.000 0.000 0.268 147 S C 0.622 175.254 174.600 0.053 0.000 1.110 147 S CA -0.665 57.564 58.200 0.047 0.000 0.823 147 S CB 1.304 64.532 63.200 0.047 0.000 1.091 147 S HN 0.556 nan 8.310 nan 0.000 0.466 148 R N 1.503 122.027 120.500 0.040 0.000 2.127 148 R HA -0.097 4.244 4.340 0.000 0.000 0.238 148 R C 1.634 177.961 176.300 0.044 0.000 1.134 148 R CA 1.765 57.888 56.100 0.038 0.000 0.975 148 R CB -0.631 29.678 30.300 0.015 0.000 0.865 148 R HN 0.849 nan 8.270 nan 0.000 0.447 149 N N -0.274 118.451 118.700 0.042 0.000 2.412 149 N HA -0.032 4.708 4.740 0.000 0.000 0.184 149 N C 1.178 176.724 175.510 0.059 0.000 1.101 149 N CA 1.167 54.244 53.050 0.045 0.000 0.881 149 N CB 0.723 39.231 38.487 0.036 0.000 0.969 149 N HN 0.315 nan 8.380 nan 0.000 0.459 150 G N 0.778 109.617 108.800 0.065 0.000 2.234 150 G HA2 -0.310 3.650 3.960 0.000 0.000 0.235 150 G HA3 -0.310 3.650 3.960 0.000 0.000 0.235 150 G C -0.013 174.924 174.900 0.061 0.000 0.997 150 G CA 0.283 45.420 45.100 0.062 0.000 0.623 150 G HN 0.675 nan 8.290 nan 0.000 0.514 151 K N 2.137 122.577 120.400 0.066 0.000 2.436 151 K HA 0.371 4.691 4.320 0.000 0.000 0.275 151 K C 0.320 176.969 176.600 0.082 0.000 0.999 151 K CA 0.949 57.281 56.287 0.074 0.000 0.980 151 K CB 0.306 32.845 32.500 0.065 0.000 0.919 151 K HN 0.604 nan 8.250 nan 0.000 0.484 152 T N 0.214 114.823 114.554 0.093 0.000 2.829 152 T HA 0.161 4.511 4.350 0.000 0.000 0.282 152 T C 1.109 175.876 174.700 0.112 0.000 0.990 152 T CA -0.442 61.727 62.100 0.116 0.000 1.028 152 T CB 1.272 70.209 68.868 0.115 0.000 0.951 152 T HN 0.531 nan 8.240 nan 0.000 0.460 153 S N 1.910 117.702 115.700 0.153 0.000 2.515 153 S HA 0.147 4.617 4.470 0.000 0.000 0.231 153 S C 0.520 175.192 174.600 0.119 0.000 0.987 153 S CA 0.067 58.352 58.200 0.142 0.000 0.936 153 S CB -0.411 62.893 63.200 0.173 0.000 0.766 153 S HN 0.784 nan 8.310 nan 0.000 0.528 154 K N 0.234 120.681 120.400 0.078 0.000 2.533 154 K HA 0.389 4.709 4.320 0.000 0.000 0.272 154 K C -1.417 175.133 176.600 -0.083 0.000 0.985 154 K CA -0.834 55.422 56.287 -0.051 0.000 0.876 154 K CB 1.703 34.075 32.500 -0.213 0.000 1.452 154 K HN -0.096 nan 8.250 nan 0.000 0.439 155 K N 2.702 123.051 120.400 -0.086 0.000 2.262 155 K HA 0.176 4.496 4.320 0.000 0.000 0.288 155 K C -0.423 176.131 176.600 -0.076 0.000 1.090 155 K CA -0.306 55.953 56.287 -0.048 0.000 0.918 155 K CB 0.150 32.632 32.500 -0.030 0.000 1.139 155 K HN 0.343 nan 8.250 nan 0.000 0.462 156 I N 3.863 124.414 120.570 -0.032 0.000 2.337 156 I HA 0.120 4.290 4.170 0.000 0.000 0.291 156 I C 0.466 176.659 176.117 0.127 0.000 1.046 156 I CA -0.048 61.244 61.300 -0.014 0.000 1.324 156 I CB 0.798 38.788 38.000 -0.017 0.000 1.409 156 I HN 0.513 nan 8.210 nan 0.000 0.494 157 T N 7.123 121.729 114.554 0.086 0.000 2.908 157 T HA 0.630 4.980 4.350 0.000 0.000 0.290 157 T C 0.073 174.835 174.700 0.104 0.000 1.034 157 T CA -0.420 61.737 62.100 0.094 0.000 1.010 157 T CB 1.867 70.757 68.868 0.037 0.000 1.068 157 T HN 0.301 nan 8.240 nan 0.000 0.481 158 I N 3.031 123.632 120.570 0.052 0.000 2.361 158 I HA 0.316 4.487 4.170 0.000 0.000 0.282 158 I C 1.213 177.333 176.117 0.005 0.000 1.075 158 I CA -0.489 60.797 61.300 -0.023 0.000 1.205 158 I CB 1.084 38.921 38.000 -0.271 0.000 1.406 158 I HN 0.774 nan 8.210 nan 0.000 0.481 159 A N 3.783 126.635 122.820 0.054 0.000 2.016 159 A HA -0.013 4.307 4.320 0.000 0.000 0.217 159 A C 0.632 178.257 177.584 0.068 0.000 1.162 159 A CA 1.230 53.300 52.037 0.056 0.000 0.662 159 A CB -0.044 18.994 19.000 0.064 0.000 0.812 159 A HN 0.628 nan 8.150 nan 0.000 0.450 160 D N -2.959 117.502 120.400 0.102 0.000 2.609 160 D HA 0.540 5.180 4.640 0.000 0.000 0.239 160 D C -1.153 175.196 176.300 0.082 0.000 1.229 160 D CA 0.194 54.267 54.000 0.121 0.000 0.808 160 D CB 1.878 42.815 40.800 0.228 0.000 1.448 160 D HN 0.501 nan 8.370 nan 0.000 0.433 161 C N 0.084 119.312 119.300 -0.121 0.000 3.306 161 C HA 1.102 5.562 4.460 0.000 0.000 0.335 161 C C 0.102 174.577 174.990 -0.857 0.000 1.382 161 C CA 0.021 58.709 59.018 -0.550 0.000 1.254 161 C CB 1.109 28.807 27.740 -0.071 0.000 1.555 161 C HN 0.924 nan 8.230 nan 0.000 0.463 162 G N 0.133 108.210 108.800 -1.204 0.000 2.336 162 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 162 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 162 G C -2.352 172.386 174.900 -0.271 0.000 1.269 162 G CA -0.186 44.583 45.100 -0.550 0.000 0.873 162 G HN 1.154 nan 8.290 nan 0.000 0.494 163 Q N -0.241 119.613 119.800 0.090 0.000 2.333 163 Q HA 0.634 4.974 4.340 0.000 0.000 0.267 163 Q C 0.372 176.530 176.000 0.264 0.000 1.012 163 Q CA -0.765 55.131 55.803 0.155 0.000 0.824 163 Q CB 1.692 30.471 28.738 0.069 0.000 1.290 163 Q HN 0.459 nan 8.270 nan 0.000 0.449 164 L N 1.736 123.110 121.223 0.252 0.000 2.127 164 L HA 0.205 4.546 4.340 0.000 0.000 0.203 164 L C 1.064 177.984 176.870 0.084 0.000 1.080 164 L CA 0.659 55.591 54.840 0.153 0.000 0.768 164 L CB 0.057 42.182 42.059 0.111 0.000 0.924 164 L HN 0.696 nan 8.230 nan 0.000 0.444 165 E N 0.000 120.246 120.200 0.076 0.000 2.725 165 E HA 0.000 4.350 4.350 0.000 0.000 0.291 165 E CA 0.000 56.430 56.400 0.050 0.000 0.976 165 E CB 0.000 29.721 29.700 0.035 0.000 0.812 165 E HN 0.000 nan 8.360 nan 0.000 0.440