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 1q7y_1_J DATA FIRST_RESID 1 DATA SEQUENCE KPGAMYRNSS KPAYTRREYI SGIPGKKIAQ FDMGNNGAGP TYPAQVELVV DATA SEQUENCE EKPVQIRHNA LEAARVAANR YVQNSGAAAN YKFRIRKFPF HVIRENKXXX DATA SEQUENCE XXXXXXXXDG MRAPFGKPVG TAARVHGANH IFIAWVNPDP NVEEAWRRAK DATA SEQUENCE MKVTPTINID SSPAGNA 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 K HA 0.000 nan 4.320 nan 0.000 0.191 1 K C 0.000 176.642 176.600 0.070 0.000 0.988 1 K CA 0.000 56.330 56.287 0.072 0.000 0.838 1 K CB 0.000 32.584 32.500 0.141 0.000 1.064 2 P HA 0.156 nan 4.420 nan 0.000 0.272 2 P C 1.005 178.332 177.300 0.044 0.000 1.223 2 P CA -0.321 62.793 63.100 0.022 0.000 0.784 2 P CB 0.569 32.261 31.700 -0.012 0.000 0.923 3 G N 0.817 109.641 108.800 0.039 0.000 2.443 3 G HA2 -0.175 3.785 3.960 -0.000 0.000 0.219 3 G HA3 -0.175 3.785 3.960 -0.000 0.000 0.219 3 G C 1.405 176.317 174.900 0.020 0.000 1.131 3 G CA 0.617 45.752 45.100 0.058 0.000 0.775 3 G HN 0.610 nan 8.290 nan 0.000 0.547 4 A N 0.568 123.374 122.820 -0.023 0.000 2.084 4 A HA -0.038 4.282 4.320 -0.000 0.000 0.221 4 A C 2.336 179.845 177.584 -0.125 0.000 1.161 4 A CA 1.747 53.749 52.037 -0.058 0.000 0.653 4 A CB -0.326 18.640 19.000 -0.057 0.000 0.802 4 A HN 0.435 nan 8.150 nan 0.000 0.457 5 M N -2.919 116.548 119.600 -0.222 0.000 2.506 5 M HA 0.054 4.534 4.480 -0.000 0.000 0.260 5 M C 0.701 176.601 176.300 -0.666 0.000 1.104 5 M CA 1.056 56.042 55.300 -0.523 0.000 1.112 5 M CB 0.190 32.272 32.600 -0.864 0.000 1.401 5 M HN 0.569 nan 8.290 nan 0.000 0.473 6 Y N -1.564 118.740 120.300 0.006 0.000 2.610 6 Y HA 0.213 4.763 4.550 -0.000 0.000 0.254 6 Y C 1.845 177.753 175.900 0.014 0.000 1.110 6 Y CA -0.569 57.543 58.100 0.019 0.000 1.238 6 Y CB 0.065 38.549 38.460 0.041 0.000 1.322 6 Y HN 0.115 nan 8.280 nan 0.000 0.547 7 R N 0.870 121.432 120.500 0.103 0.000 2.341 7 R HA -0.026 4.314 4.340 -0.000 0.000 0.213 7 R C -0.705 175.603 176.300 0.014 0.000 1.082 7 R CA 0.870 57.002 56.100 0.053 0.000 1.017 7 R CB -0.601 29.712 30.300 0.022 0.000 0.860 7 R HN 0.304 nan 8.270 nan 0.000 0.473 8 N N 0.018 118.725 118.700 0.011 0.000 2.466 8 N HA 0.123 4.863 4.740 -0.000 0.000 0.294 8 N C -0.981 174.515 175.510 -0.023 0.000 1.129 8 N CA -0.572 52.468 53.050 -0.017 0.000 0.931 8 N CB 1.891 40.367 38.487 -0.019 0.000 1.193 8 N HN -0.071 nan 8.380 nan 0.000 0.500 9 S N 0.276 115.943 115.700 -0.056 0.000 2.849 9 S HA 0.017 4.487 4.470 -0.000 0.000 0.244 9 S C 1.016 175.589 174.600 -0.044 0.000 1.297 9 S CA -0.455 57.698 58.200 -0.078 0.000 1.241 9 S CB -0.515 62.618 63.200 -0.112 0.000 0.958 9 S HN 0.663 nan 8.310 nan 0.000 0.489 10 S N 0.212 115.901 115.700 -0.018 0.000 2.524 10 S HA 0.243 4.713 4.470 -0.000 0.000 0.216 10 S C 0.586 175.195 174.600 0.015 0.000 0.987 10 S CA -0.210 57.988 58.200 -0.003 0.000 0.909 10 S CB 0.265 63.462 63.200 -0.005 0.000 0.781 10 S HN 0.343 nan 8.310 nan 0.000 0.521 11 K N 1.519 121.939 120.400 0.034 0.000 2.240 11 K HA 0.549 4.869 4.320 -0.000 0.000 0.237 11 K C -2.732 173.922 176.600 0.090 0.000 1.027 11 K CA -2.261 54.065 56.287 0.065 0.000 0.937 11 K CB -0.071 32.487 32.500 0.097 0.000 1.171 11 K HN 0.055 nan 8.250 nan 0.000 0.479 12 P HA 0.077 nan 4.420 nan 0.000 0.274 12 P C -1.264 176.218 177.300 0.304 0.000 1.256 12 P CA -0.385 62.808 63.100 0.156 0.000 0.795 12 P CB 0.491 32.277 31.700 0.142 0.000 1.038 13 A N 1.100 124.095 122.820 0.293 0.000 2.425 13 A HA 0.313 4.632 4.320 -0.000 0.000 0.249 13 A C -1.098 176.782 177.584 0.493 0.000 1.084 13 A CA 0.324 52.639 52.037 0.463 0.000 0.781 13 A CB -0.544 18.611 19.000 0.259 0.000 1.019 13 A HN 0.551 nan 8.150 nan 0.000 0.490 14 Y N 2.050 122.494 120.300 0.239 0.000 2.400 14 Y HA 0.409 4.959 4.550 -0.000 0.000 0.335 14 Y C 0.729 176.586 175.900 -0.072 0.000 1.066 14 Y CA -0.103 57.997 58.100 0.001 0.000 1.285 14 Y CB 1.569 39.950 38.460 -0.131 0.000 1.103 14 Y HN 0.794 nan 8.280 nan 0.000 0.490 15 T N -0.047 114.446 114.554 -0.103 0.000 3.191 15 T HA 0.273 4.623 4.350 -0.000 0.000 0.285 15 T C 0.065 174.705 174.700 -0.100 0.000 0.887 15 T CA -0.374 61.679 62.100 -0.077 0.000 0.881 15 T CB 0.058 68.961 68.868 0.059 0.000 1.217 15 T HN 0.282 nan 8.240 nan 0.000 0.591 16 R N 2.771 123.216 120.500 -0.091 0.000 2.351 16 R HA 0.351 4.690 4.340 -0.000 0.000 0.321 16 R C 1.084 177.334 176.300 -0.082 0.000 1.182 16 R CA -0.232 55.857 56.100 -0.017 0.000 1.011 16 R CB -0.020 30.408 30.300 0.214 0.000 1.048 16 R HN 0.467 nan 8.270 nan 0.000 0.490 17 R N 1.751 122.182 120.500 -0.116 0.000 2.189 17 R HA -0.116 4.224 4.340 -0.000 0.000 0.223 17 R C 1.351 177.557 176.300 -0.157 0.000 1.092 17 R CA 0.950 56.978 56.100 -0.121 0.000 0.989 17 R CB 0.206 30.450 30.300 -0.094 0.000 0.876 17 R HN 0.575 nan 8.270 nan 0.000 0.457 18 E N 0.350 120.393 120.200 -0.263 0.000 2.401 18 E HA -0.197 4.153 4.350 -0.000 0.000 0.199 18 E C 0.514 176.814 176.600 -0.500 0.000 1.023 18 E CA 1.250 57.387 56.400 -0.438 0.000 0.859 18 E CB -0.182 29.114 29.700 -0.673 0.000 0.780 18 E HN 0.554 nan 8.360 nan 0.000 0.523 19 Y N 0.139 120.402 120.300 -0.061 0.000 2.588 19 Y HA 0.431 4.981 4.550 -0.000 0.000 0.247 19 Y C 0.706 176.582 175.900 -0.040 0.000 1.157 19 Y CA -0.479 57.596 58.100 -0.042 0.000 1.215 19 Y CB 0.876 39.319 38.460 -0.029 0.000 1.245 19 Y HN -0.139 nan 8.280 nan 0.000 0.534 20 I N 0.409 120.996 120.570 0.028 0.000 2.647 20 I HA 0.461 4.631 4.170 -0.000 0.000 0.295 20 I C -0.535 175.576 176.117 -0.010 0.000 1.078 20 I CA -0.881 60.419 61.300 0.001 0.000 1.048 20 I CB 2.292 40.206 38.000 -0.144 0.000 1.239 20 I HN -0.084 nan 8.210 nan 0.000 0.421 21 S N 2.340 118.054 115.700 0.023 0.000 2.595 21 S HA 0.828 5.298 4.470 -0.000 0.000 0.281 21 S C 0.176 174.788 174.600 0.020 0.000 1.117 21 S CA -0.115 58.091 58.200 0.011 0.000 0.873 21 S CB 1.973 65.183 63.200 0.016 0.000 1.108 21 S HN 1.406 nan 8.310 nan 0.000 0.477 22 G N 0.834 109.638 108.800 0.008 0.000 2.165 22 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.226 22 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.226 22 G C -0.255 174.644 174.900 -0.001 0.000 1.035 22 G CA -0.084 45.022 45.100 0.011 0.000 0.744 22 G HN 0.927 nan 8.290 nan 0.000 0.501 23 I N 1.308 121.868 120.570 -0.017 0.000 2.396 23 I HA 0.275 4.445 4.170 -0.000 0.000 0.289 23 I C -1.319 174.770 176.117 -0.047 0.000 1.056 23 I CA -1.922 59.355 61.300 -0.038 0.000 1.365 23 I CB 0.731 38.699 38.000 -0.054 0.000 1.407 23 I HN -0.067 nan 8.210 nan 0.000 0.509 24 P HA 0.111 nan 4.420 nan 0.000 0.269 24 P C 0.212 177.452 177.300 -0.100 0.000 1.209 24 P CA -0.245 62.818 63.100 -0.061 0.000 0.776 24 P CB 0.534 32.200 31.700 -0.057 0.000 0.876 25 G N 1.403 110.173 108.800 -0.049 0.000 2.483 25 G HA2 0.197 4.157 3.960 -0.000 0.000 0.248 25 G HA3 0.197 4.157 3.960 -0.000 0.000 0.248 25 G C -0.415 174.441 174.900 -0.073 0.000 1.248 25 G CA -0.490 44.587 45.100 -0.039 0.000 0.838 25 G HN 0.528 nan 8.290 nan 0.000 0.566 26 K N 0.822 121.189 120.400 -0.055 0.000 2.326 26 K HA 0.161 4.480 4.320 -0.000 0.000 0.275 26 K C 0.818 177.545 176.600 0.213 0.000 1.018 26 K CA -0.265 56.031 56.287 0.014 0.000 0.962 26 K CB 0.525 33.058 32.500 0.055 0.000 0.953 26 K HN 0.416 nan 8.250 nan 0.000 0.475 27 K N 3.267 123.932 120.400 0.440 0.000 2.444 27 K HA 0.150 4.470 4.320 -0.000 0.000 0.193 27 K C -0.004 176.650 176.600 0.090 0.000 1.024 27 K CA 0.073 56.474 56.287 0.191 0.000 1.077 27 K CB 0.023 32.566 32.500 0.071 0.000 0.833 27 K HN 0.554 nan 8.250 nan 0.000 0.517 28 I N 1.617 122.243 120.570 0.093 0.000 2.494 28 I HA -0.046 4.124 4.170 -0.000 0.000 0.289 28 I C 1.367 177.507 176.117 0.039 0.000 1.106 28 I CA -0.297 60.995 61.300 -0.013 0.000 1.369 28 I CB 1.187 39.124 38.000 -0.105 0.000 1.410 28 I HN 0.122 nan 8.210 nan 0.000 0.523 29 A N 6.327 129.152 122.820 0.008 0.000 1.897 29 A HA -0.025 4.295 4.320 -0.000 0.000 0.215 29 A C 0.719 178.358 177.584 0.091 0.000 1.181 29 A CA 1.130 53.200 52.037 0.055 0.000 0.620 29 A CB 0.039 19.065 19.000 0.044 0.000 0.821 29 A HN 0.816 nan 8.150 nan 0.000 0.443 30 Q N -3.981 115.841 119.800 0.036 0.000 2.482 30 Q HA 0.614 4.954 4.340 -0.000 0.000 0.286 30 Q C -0.828 175.171 176.000 -0.003 0.000 1.007 30 Q CA -0.642 55.243 55.803 0.136 0.000 0.801 30 Q CB 1.114 29.931 28.738 0.132 0.000 1.455 30 Q HN 0.101 nan 8.270 nan 0.000 0.398 31 F N -0.641 119.327 119.950 0.029 0.000 2.712 31 F HA 0.242 4.769 4.527 -0.000 0.000 0.297 31 F C -0.037 175.812 175.800 0.081 0.000 1.114 31 F CA 0.091 58.084 58.000 -0.011 0.000 1.305 31 F CB 0.961 39.916 39.000 -0.076 0.000 1.086 31 F HN 0.416 nan 8.300 nan 0.000 0.599 32 D N 1.250 121.819 120.400 0.282 0.000 2.256 32 D HA 0.476 5.116 4.640 -0.000 0.000 0.240 32 D C -0.198 176.228 176.300 0.209 0.000 1.062 32 D CA 0.216 54.357 54.000 0.235 0.000 0.832 32 D CB 1.861 42.777 40.800 0.194 0.000 1.135 32 D HN 0.035 nan 8.370 nan 0.000 0.484 33 M N 0.291 120.046 119.600 0.258 0.000 2.690 33 M HA 0.563 5.043 4.480 -0.000 0.000 0.302 33 M C 0.793 177.169 176.300 0.128 0.000 1.234 33 M CA -0.473 54.978 55.300 0.252 0.000 0.853 33 M CB 2.500 35.358 32.600 0.429 0.000 1.748 33 M HN 0.564 nan 8.290 nan 0.000 0.469 34 G N 1.104 109.878 108.800 -0.043 0.000 2.498 34 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.251 34 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.251 34 G C -0.609 174.138 174.900 -0.256 0.000 1.170 34 G CA -0.587 44.220 45.100 -0.489 0.000 0.944 34 G HN 0.723 nan 8.290 nan 0.000 0.567 35 N N 2.771 121.311 118.700 -0.266 0.000 2.555 35 N HA 0.195 4.935 4.740 -0.000 0.000 0.244 35 N C 1.143 176.632 175.510 -0.034 0.000 1.114 35 N CA 0.548 53.538 53.050 -0.099 0.000 0.963 35 N CB 0.399 38.861 38.487 -0.041 0.000 1.276 35 N HN 0.641 nan 8.380 nan 0.000 0.510 36 N N 0.197 118.889 118.700 -0.013 0.000 2.467 36 N HA -0.035 4.705 4.740 -0.000 0.000 0.184 36 N C 1.618 177.133 175.510 0.009 0.000 1.106 36 N CA 0.170 53.228 53.050 0.014 0.000 0.892 36 N CB 0.089 38.601 38.487 0.041 0.000 0.969 36 N HN 0.338 nan 8.380 nan 0.000 0.454 37 G N -0.560 108.242 108.800 0.003 0.000 2.448 37 G HA2 0.169 4.128 3.960 -0.000 0.000 0.218 37 G HA3 0.169 4.128 3.960 -0.000 0.000 0.218 37 G C 0.492 175.391 174.900 -0.001 0.000 1.135 37 G CA 0.423 45.524 45.100 0.002 0.000 0.784 37 G HN 0.578 nan 8.290 nan 0.000 0.543 38 A N -0.393 122.431 122.820 0.007 0.000 2.279 38 A HA 0.743 5.063 4.320 -0.000 0.000 0.303 38 A C 0.528 178.113 177.584 0.002 0.000 1.108 38 A CA 0.157 52.200 52.037 0.010 0.000 0.830 38 A CB 0.961 19.986 19.000 0.042 0.000 1.106 38 A HN 0.556 nan 8.150 nan 0.000 0.493 39 G N -0.618 108.169 108.800 -0.021 0.000 2.441 39 G HA2 0.559 4.519 3.960 -0.000 0.000 0.334 39 G HA3 0.559 4.519 3.960 -0.000 0.000 0.334 39 G C -2.834 172.019 174.900 -0.078 0.000 1.161 39 G CA -1.713 43.344 45.100 -0.070 0.000 0.935 39 G HN 0.422 nan 8.290 nan 0.000 0.488 40 P HA 0.068 nan 4.420 nan 0.000 0.229 40 P C 0.609 177.873 177.300 -0.060 0.000 1.485 40 P CA 0.531 63.414 63.100 -0.361 0.000 1.217 40 P CB -0.257 30.933 31.700 -0.849 0.000 1.852 41 T N -1.912 112.662 114.554 0.034 0.000 3.258 41 T HA 0.228 4.578 4.350 -0.000 0.000 0.263 41 T C 0.015 174.612 174.700 -0.173 0.000 0.983 41 T CA -0.454 61.604 62.100 -0.071 0.000 0.907 41 T CB -0.667 68.117 68.868 -0.139 0.000 1.096 41 T HN -0.011 nan 8.240 nan 0.000 0.556 42 Y N 1.369 121.715 120.300 0.077 0.000 2.361 42 Y HA 0.443 4.993 4.550 -0.000 0.000 0.332 42 Y C -1.333 174.669 175.900 0.169 0.000 1.101 42 Y CA -2.408 55.786 58.100 0.157 0.000 1.137 42 Y CB 1.078 39.707 38.460 0.282 0.000 1.207 42 Y HN 0.016 nan 8.280 nan 0.000 0.463 43 P HA -0.079 nan 4.420 nan 0.000 0.213 43 P C -0.498 176.919 177.300 0.195 0.000 1.170 43 P CA 1.294 64.491 63.100 0.161 0.000 0.893 43 P CB 0.213 31.978 31.700 0.108 0.000 0.784 44 A N 0.146 123.095 122.820 0.214 0.000 2.276 44 A HA 0.403 4.723 4.320 -0.000 0.000 0.316 44 A C -0.343 177.319 177.584 0.129 0.000 1.229 44 A CA -0.283 51.843 52.037 0.148 0.000 0.851 44 A CB 0.200 19.252 19.000 0.086 0.000 1.165 44 A HN 0.101 nan 8.150 nan 0.000 0.513 45 Q N 3.405 123.221 119.800 0.026 0.000 2.464 45 Q HA 0.517 4.857 4.340 -0.000 0.000 0.256 45 Q C -1.613 174.268 176.000 -0.198 0.000 1.020 45 Q CA -0.318 55.348 55.803 -0.228 0.000 0.716 45 Q CB 1.167 29.775 28.738 -0.215 0.000 1.230 45 Q HN 0.549 nan 8.270 nan 0.000 0.494 46 V N 2.630 122.460 119.914 -0.141 0.000 2.973 46 V HA 0.511 4.631 4.120 -0.000 0.000 0.314 46 V C -0.184 176.097 176.094 0.311 0.000 1.066 46 V CA -0.418 61.936 62.300 0.091 0.000 1.021 46 V CB 1.767 33.676 31.823 0.144 0.000 1.076 46 V HN 0.772 nan 8.190 nan 0.000 0.462 47 E N 1.417 121.787 120.200 0.283 0.000 2.383 47 E HA 0.541 4.891 4.350 -0.000 0.000 0.275 47 E C -1.631 174.598 176.600 -0.619 0.000 0.918 47 E CA -0.986 55.314 56.400 -0.167 0.000 0.764 47 E CB 2.629 32.154 29.700 -0.292 0.000 1.252 47 E HN 0.405 nan 8.360 nan 0.000 0.449 48 L N 2.230 122.838 121.223 -1.024 0.000 2.264 48 L HA 0.308 4.648 4.340 -0.000 0.000 0.287 48 L C -1.363 175.313 176.870 -0.324 0.000 1.039 48 L CA -0.599 53.745 54.840 -0.825 0.000 0.829 48 L CB 1.199 42.579 42.059 -1.133 0.000 1.211 48 L HN 0.381 nan 8.230 nan 0.000 0.427 49 V N 6.237 126.044 119.914 -0.179 0.000 2.364 49 V HA 0.277 4.397 4.120 -0.000 0.000 0.272 49 V C 0.426 176.481 176.094 -0.065 0.000 1.036 49 V CA -0.698 61.558 62.300 -0.073 0.000 0.880 49 V CB 1.388 33.201 31.823 -0.017 0.000 0.991 49 V HN 0.491 nan 8.190 nan 0.000 0.460 50 V N 5.128 125.005 119.914 -0.062 0.000 2.740 50 V HA 0.069 4.189 4.120 -0.000 0.000 0.303 50 V C 1.179 177.252 176.094 -0.035 0.000 1.054 50 V CA 0.386 62.653 62.300 -0.054 0.000 1.106 50 V CB 1.077 32.863 31.823 -0.062 0.000 0.957 50 V HN 0.974 nan 8.190 nan 0.000 0.486 51 E N 3.621 123.801 120.200 -0.032 0.000 2.548 51 E HA 0.253 4.603 4.350 -0.000 0.000 0.206 51 E C -0.484 176.101 176.600 -0.025 0.000 1.005 51 E CA 0.007 56.394 56.400 -0.022 0.000 0.951 51 E CB 0.521 30.210 29.700 -0.018 0.000 1.035 51 E HN 0.583 nan 8.360 nan 0.000 0.470 52 K N 0.943 121.320 120.400 -0.040 0.000 2.569 52 K HA 0.307 4.627 4.320 -0.000 0.000 0.259 52 K C -3.037 173.508 176.600 -0.092 0.000 0.932 52 K CA -1.933 54.323 56.287 -0.052 0.000 0.833 52 K CB 2.255 34.728 32.500 -0.045 0.000 1.340 52 K HN -0.207 nan 8.250 nan 0.000 0.429 53 P HA 0.035 nan 4.420 nan 0.000 0.266 53 P C -0.763 176.427 177.300 -0.184 0.000 1.195 53 P CA -0.348 62.589 63.100 -0.271 0.000 0.768 53 P CB 0.696 32.123 31.700 -0.455 0.000 0.838 54 V N -0.071 119.742 119.914 -0.170 0.000 3.187 54 V HA 0.487 4.607 4.120 -0.000 0.000 0.303 54 V C -1.521 174.526 176.094 -0.079 0.000 1.529 54 V CA -0.917 61.324 62.300 -0.099 0.000 1.042 54 V CB 1.605 33.391 31.823 -0.061 0.000 1.089 54 V HN 0.313 nan 8.190 nan 0.000 0.471 55 Q N 0.206 119.988 119.800 -0.029 0.000 2.345 55 Q HA 0.780 5.120 4.340 -0.000 0.000 0.268 55 Q C -1.507 174.505 176.000 0.019 0.000 1.054 55 Q CA -0.719 55.088 55.803 0.007 0.000 0.835 55 Q CB 3.014 31.784 28.738 0.053 0.000 1.339 55 Q HN 0.709 nan 8.270 nan 0.000 0.447 56 I N 2.095 122.679 120.570 0.023 0.000 2.497 56 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 56 I C -0.342 175.794 176.117 0.031 0.000 1.060 56 I CA -0.599 60.708 61.300 0.012 0.000 1.071 56 I CB 1.575 39.560 38.000 -0.025 0.000 1.216 56 I HN 0.367 nan 8.210 nan 0.000 0.442 57 R N 4.531 125.057 120.500 0.043 0.000 2.643 57 R HA 0.101 4.441 4.340 -0.000 0.000 0.270 57 R C 1.436 177.769 176.300 0.055 0.000 1.061 57 R CA -0.406 55.737 56.100 0.072 0.000 1.107 57 R CB 0.504 30.830 30.300 0.044 0.000 0.999 57 R HN 0.665 nan 8.270 nan 0.000 0.460 58 H N 2.931 121.977 119.070 -0.039 0.000 2.460 58 H HA -0.164 4.392 4.556 -0.000 0.000 0.297 58 H C 0.575 175.880 175.328 -0.038 0.000 1.103 58 H CA 1.793 57.814 56.048 -0.045 0.000 1.292 58 H CB -0.280 29.463 29.762 -0.032 0.000 1.376 58 H HN 0.589 nan 8.280 nan 0.000 0.531 59 N N 1.406 119.808 118.700 -0.498 0.000 2.025 59 N HA -0.132 4.607 4.740 -0.000 0.000 0.194 59 N C 2.237 177.652 175.510 -0.158 0.000 1.044 59 N CA 1.398 54.223 53.050 -0.375 0.000 0.851 59 N CB -0.236 38.093 38.487 -0.264 0.000 1.036 59 N HN 0.469 nan 8.380 nan 0.000 0.422 60 A N 1.496 124.261 122.820 -0.091 0.000 1.969 60 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 60 A C 2.167 179.737 177.584 -0.023 0.000 1.169 60 A CA 0.875 52.889 52.037 -0.038 0.000 0.635 60 A CB -0.291 18.700 19.000 -0.016 0.000 0.810 60 A HN 0.096 nan 8.150 nan 0.000 0.445 61 L N -0.311 120.885 121.223 -0.046 0.000 1.988 61 L HA -0.129 4.211 4.340 -0.000 0.000 0.207 61 L C 2.507 179.360 176.870 -0.028 0.000 1.071 61 L CA 2.316 57.123 54.840 -0.054 0.000 0.744 61 L CB -1.623 40.360 42.059 -0.127 0.000 0.893 61 L HN 0.526 nan 8.230 nan 0.000 0.433 62 E N 0.239 120.401 120.200 -0.064 0.000 2.118 62 E HA -0.194 4.156 4.350 -0.000 0.000 0.195 62 E C 2.113 178.705 176.600 -0.012 0.000 0.992 62 E CA 1.655 58.026 56.400 -0.049 0.000 0.804 62 E CB -0.096 29.570 29.700 -0.056 0.000 0.741 62 E HN 0.362 nan 8.360 nan 0.000 0.458 63 A N 0.356 123.166 122.820 -0.016 0.000 1.929 63 A HA 0.095 4.415 4.320 -0.000 0.000 0.216 63 A C 2.382 179.980 177.584 0.023 0.000 1.176 63 A CA 1.708 53.744 52.037 -0.002 0.000 0.628 63 A CB -0.763 18.228 19.000 -0.015 0.000 0.816 63 A HN 0.375 nan 8.150 nan 0.000 0.444 64 A N -0.476 122.376 122.820 0.054 0.000 1.897 64 A HA -0.098 4.222 4.320 -0.000 0.000 0.215 64 A C 2.284 179.897 177.584 0.049 0.000 1.181 64 A CA 1.443 53.531 52.037 0.085 0.000 0.620 64 A CB -0.462 18.652 19.000 0.191 0.000 0.821 64 A HN 0.457 nan 8.150 nan 0.000 0.443 65 R N -0.162 120.416 120.500 0.129 0.000 2.066 65 R HA -0.081 4.259 4.340 -0.000 0.000 0.232 65 R C 2.052 178.399 176.300 0.078 0.000 1.131 65 R CA 1.756 57.906 56.100 0.083 0.000 0.955 65 R CB -0.499 29.889 30.300 0.146 0.000 0.851 65 R HN 0.338 nan 8.270 nan 0.000 0.432 66 V N 1.314 121.261 119.914 0.054 0.000 2.220 66 V HA -0.284 3.836 4.120 -0.000 0.000 0.246 66 V C 2.545 178.667 176.094 0.047 0.000 1.049 66 V CA 2.097 64.427 62.300 0.049 0.000 1.003 66 V CB -1.065 30.774 31.823 0.027 0.000 0.634 66 V HN 0.525 nan 8.190 nan 0.000 0.444 67 A N -0.383 122.455 122.820 0.030 0.000 2.054 67 A HA -0.251 4.069 4.320 -0.000 0.000 0.223 67 A C 2.258 179.856 177.584 0.022 0.000 1.169 67 A CA 2.778 54.826 52.037 0.019 0.000 0.655 67 A CB -0.657 18.343 19.000 0.001 0.000 0.812 67 A HN 0.689 nan 8.150 nan 0.000 0.462 68 A N -1.077 121.761 122.820 0.031 0.000 1.901 68 A HA 0.001 4.321 4.320 -0.000 0.000 0.210 68 A C 2.032 179.574 177.584 -0.070 0.000 1.208 68 A CA 1.095 53.136 52.037 0.007 0.000 0.644 68 A CB -0.475 18.587 19.000 0.102 0.000 0.863 68 A HN 0.616 nan 8.150 nan 0.000 0.454 69 N N -0.304 118.417 118.700 0.034 0.000 2.109 69 N HA -0.159 4.581 4.740 -0.000 0.000 0.188 69 N C 2.058 177.549 175.510 -0.032 0.000 1.034 69 N CA 0.995 54.033 53.050 -0.019 0.000 0.846 69 N CB -0.217 38.396 38.487 0.209 0.000 1.010 69 N HN 0.401 nan 8.380 nan 0.000 0.425 70 R N -0.221 120.294 120.500 0.025 0.000 2.170 70 R HA -0.217 4.123 4.340 -0.000 0.000 0.242 70 R C 1.843 178.138 176.300 -0.007 0.000 1.145 70 R CA 1.336 57.445 56.100 0.015 0.000 0.984 70 R CB -0.319 30.001 30.300 0.033 0.000 0.869 70 R HN 0.440 nan 8.270 nan 0.000 0.455 71 Y N -0.329 119.892 120.300 -0.132 0.000 2.397 71 Y HA 0.002 4.552 4.550 -0.000 0.000 0.292 71 Y C 1.751 177.506 175.900 -0.241 0.000 1.115 71 Y CA 0.531 58.533 58.100 -0.163 0.000 1.208 71 Y CB -0.046 38.314 38.460 -0.168 0.000 1.046 71 Y HN -0.178 nan 8.280 nan 0.000 0.552 72 V N 1.442 121.119 119.914 -0.396 0.000 3.398 72 V HA -0.209 3.910 4.120 -0.000 0.000 0.275 72 V C 0.450 176.219 176.094 -0.541 0.000 1.207 72 V CA 1.248 63.158 62.300 -0.649 0.000 1.189 72 V CB -0.816 30.447 31.823 -0.933 0.000 0.838 72 V HN 0.381 nan 8.190 nan 0.000 0.546 73 Q N 0.064 119.619 119.800 -0.408 0.000 2.938 73 Q HA 0.182 4.522 4.340 -0.000 0.000 0.343 73 Q C 0.798 176.597 176.000 -0.335 0.000 1.185 73 Q CA 0.246 55.892 55.803 -0.261 0.000 0.939 73 Q CB -0.216 28.431 28.738 -0.152 0.000 1.480 73 Q HN 0.587 nan 8.270 nan 0.000 0.442 74 N N -2.124 116.323 118.700 -0.422 0.000 2.145 74 N HA 0.141 4.881 4.740 -0.000 0.000 0.219 74 N C 0.436 175.797 175.510 -0.249 0.000 1.266 74 N CA 0.176 52.991 53.050 -0.392 0.000 0.902 74 N CB 0.806 38.923 38.487 -0.617 0.000 1.078 74 N HN 0.003 nan 8.380 nan 0.000 0.513 75 S N -1.007 114.556 115.700 -0.229 0.000 2.526 75 S HA 0.498 4.968 4.470 -0.000 0.000 0.220 75 S C 0.208 174.792 174.600 -0.026 0.000 1.017 75 S CA 0.229 58.363 58.200 -0.110 0.000 0.930 75 S CB 1.049 64.186 63.200 -0.105 0.000 0.856 75 S HN 0.537 nan 8.310 nan 0.000 0.497 76 G N 0.856 109.630 108.800 -0.042 0.000 2.770 76 G HA2 0.181 4.141 3.960 -0.000 0.000 0.686 76 G HA3 0.181 4.141 3.960 -0.000 0.000 0.686 76 G C 0.470 175.390 174.900 0.034 0.000 1.180 76 G CA -0.438 44.658 45.100 -0.006 0.000 0.767 76 G HN 0.371 nan 8.290 nan 0.000 0.646 77 A N 0.719 123.550 122.820 0.018 0.000 1.986 77 A HA 0.320 4.640 4.320 -0.000 0.000 0.220 77 A C 2.263 179.869 177.584 0.038 0.000 1.171 77 A CA 2.776 54.832 52.037 0.032 0.000 0.640 77 A CB -0.185 18.824 19.000 0.016 0.000 0.811 77 A HN 2.523 nan 8.150 nan 0.000 0.451 78 A N -1.180 121.655 122.820 0.025 0.000 2.793 78 A HA 0.690 5.010 4.320 -0.000 0.000 0.301 78 A C 0.735 178.324 177.584 0.009 0.000 1.172 78 A CA 0.371 52.411 52.037 0.006 0.000 0.973 78 A CB -0.851 18.150 19.000 0.001 0.000 1.164 78 A HN 0.958 nan 8.150 nan 0.000 0.542 79 A N 0.392 123.245 122.820 0.055 0.000 2.448 79 A HA 0.257 4.577 4.320 -0.000 0.000 0.239 79 A C 0.518 178.137 177.584 0.058 0.000 1.080 79 A CA -0.217 51.890 52.037 0.115 0.000 0.779 79 A CB -0.046 19.123 19.000 0.282 0.000 1.026 79 A HN 0.597 nan 8.150 nan 0.000 0.499 80 N N 0.994 119.778 118.700 0.141 0.000 2.663 80 N HA 0.407 5.147 4.740 -0.000 0.000 0.250 80 N C -1.481 174.220 175.510 0.318 0.000 1.129 80 N CA 0.003 53.159 53.050 0.177 0.000 0.995 80 N CB -0.076 38.514 38.487 0.173 0.000 1.324 80 N HN 0.597 nan 8.380 nan 0.000 0.512 81 Y N 0.107 120.474 120.300 0.113 0.000 2.687 81 Y HA 0.333 4.883 4.550 -0.000 0.000 0.338 81 Y C -2.169 173.661 175.900 -0.117 0.000 1.189 81 Y CA -1.396 56.629 58.100 -0.126 0.000 1.097 81 Y CB 0.574 38.944 38.460 -0.149 0.000 1.342 81 Y HN 0.108 nan 8.280 nan 0.000 0.461 82 K N 2.371 122.674 120.400 -0.161 0.000 2.443 82 K HA 0.701 5.021 4.320 -0.000 0.000 0.252 82 K C -2.262 174.643 176.600 0.508 0.000 0.933 82 K CA -0.619 55.701 56.287 0.055 0.000 0.792 82 K CB 2.937 35.436 32.500 -0.000 0.000 1.185 82 K HN 0.527 nan 8.250 nan 0.000 0.425 83 F N 2.078 122.237 119.950 0.348 0.000 2.522 83 F HA 0.563 5.090 4.527 -0.000 0.000 0.324 83 F C -0.716 175.332 175.800 0.414 0.000 1.077 83 F CA -1.219 57.016 58.000 0.390 0.000 0.944 83 F CB 1.861 41.063 39.000 0.338 0.000 1.175 83 F HN 0.536 nan 8.300 nan 0.000 0.468 84 R N 5.633 126.364 120.500 0.384 0.000 2.522 84 R HA 0.423 4.763 4.340 -0.000 0.000 0.283 84 R C -1.457 174.904 176.300 0.102 0.000 1.074 84 R CA -0.789 55.478 56.100 0.279 0.000 0.925 84 R CB 2.553 33.143 30.300 0.484 0.000 1.205 84 R HN 0.734 nan 8.270 nan 0.000 0.436 85 I N 4.685 125.247 120.570 -0.012 0.000 2.306 85 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 85 I C 1.144 177.209 176.117 -0.086 0.000 1.036 85 I CA -0.528 60.570 61.300 -0.337 0.000 1.221 85 I CB 0.458 38.106 38.000 -0.586 0.000 1.385 85 I HN 0.675 nan 8.210 nan 0.000 0.472 86 R N 5.274 125.732 120.500 -0.069 0.000 2.275 86 R HA 0.172 4.512 4.340 -0.000 0.000 0.199 86 R C -0.242 176.153 176.300 0.158 0.000 0.989 86 R CA -0.037 56.133 56.100 0.115 0.000 1.016 86 R CB -0.258 30.119 30.300 0.128 0.000 0.918 86 R HN 0.391 nan 8.270 nan 0.000 0.473 87 K N 1.381 121.773 120.400 -0.013 0.000 2.138 87 K HA 0.349 4.669 4.320 -0.000 0.000 0.263 87 K C -0.843 175.739 176.600 -0.030 0.000 0.965 87 K CA -0.650 55.671 56.287 0.057 0.000 0.868 87 K CB 1.064 33.533 32.500 -0.053 0.000 1.083 87 K HN -0.141 nan 8.250 nan 0.000 0.443 88 F N 2.322 122.188 119.950 -0.139 0.000 2.522 88 F HA 0.320 4.847 4.527 -0.000 0.000 0.324 88 F C -1.714 173.715 175.800 -0.618 0.000 1.077 88 F CA -2.436 55.333 58.000 -0.385 0.000 0.944 88 F CB 1.633 40.146 39.000 -0.813 0.000 1.175 88 F HN 0.287 nan 8.300 nan 0.000 0.468 89 P HA 0.124 nan 4.420 nan 0.000 0.244 89 P C 0.269 177.435 177.300 -0.224 0.000 1.769 89 P CA 0.343 63.338 63.100 -0.176 0.000 1.102 89 P CB -0.369 31.300 31.700 -0.051 0.000 1.937 90 F N 0.151 120.184 119.950 0.139 0.000 2.149 90 F HA -0.043 4.484 4.527 -0.000 0.000 0.294 90 F C 1.699 177.547 175.800 0.080 0.000 1.095 90 F CA 0.273 58.328 58.000 0.092 0.000 1.276 90 F CB -0.803 38.251 39.000 0.090 0.000 1.023 90 F HN 0.261 nan 8.300 nan 0.000 0.480 91 H N 1.551 120.748 119.070 0.211 0.000 3.342 91 H HA 0.093 4.649 4.556 -0.000 0.000 0.237 91 H C -0.361 175.032 175.328 0.109 0.000 1.044 91 H CA -0.537 55.604 56.048 0.156 0.000 1.436 91 H CB -0.268 29.579 29.762 0.141 0.000 1.569 91 H HN -0.223 nan 8.280 nan 0.000 0.507 92 V N 7.448 127.215 119.914 -0.246 0.000 2.585 92 V HA 0.001 4.121 4.120 -0.000 0.000 0.296 92 V C 0.806 176.853 176.094 -0.077 0.000 1.035 92 V CA 0.172 62.393 62.300 -0.132 0.000 1.084 92 V CB -0.080 31.662 31.823 -0.136 0.000 0.953 92 V HN 0.635 nan 8.190 nan 0.000 0.483 93 I N 3.427 123.948 120.570 -0.081 0.000 2.474 93 I HA 0.745 4.915 4.170 -0.000 0.000 0.294 93 I C -0.127 175.914 176.117 -0.127 0.000 1.005 93 I CA -1.021 60.203 61.300 -0.128 0.000 1.113 93 I CB 1.865 39.651 38.000 -0.357 0.000 1.289 93 I HN 0.513 nan 8.210 nan 0.000 0.436 94 R N 3.174 123.633 120.500 -0.068 0.000 2.810 94 R HA 0.754 5.094 4.340 -0.000 0.000 0.245 94 R C -0.902 175.454 176.300 0.093 0.000 1.168 94 R CA -0.934 55.134 56.100 -0.053 0.000 1.096 94 R CB 1.553 31.713 30.300 -0.232 0.000 1.259 94 R HN 0.760 nan 8.270 nan 0.000 0.518 95 E N 0.455 120.679 120.200 0.039 0.000 2.363 95 E HA 0.114 4.464 4.350 -0.000 0.000 0.281 95 E C -1.633 174.974 176.600 0.013 0.000 0.953 95 E CA -0.676 55.772 56.400 0.081 0.000 0.778 95 E CB 1.728 31.513 29.700 0.142 0.000 1.220 95 E HN 0.500 nan 8.360 nan 0.000 0.431 96 N N 3.553 122.254 118.700 0.001 0.000 3.083 96 N HA 0.122 4.862 4.740 -0.000 0.000 0.260 96 N C -0.837 174.680 175.510 0.013 0.000 1.163 96 N CA -0.329 52.721 53.050 -0.000 0.000 1.060 96 N CB 0.280 38.762 38.487 -0.009 0.000 1.345 96 N HN 0.405 nan 8.380 nan 0.000 0.515 110 G N 1.441 110.249 108.800 0.013 0.000 2.861 110 G HA2 0.153 4.113 3.960 -0.000 0.000 0.160 110 G HA3 0.153 4.113 3.960 -0.000 0.000 0.160 110 G C 0.249 175.155 174.900 0.011 0.000 1.570 110 G CA -0.156 44.949 45.100 0.010 0.000 0.925 110 G HN 0.387 nan 8.290 nan 0.000 0.754 111 M N 1.425 121.032 119.600 0.011 0.000 2.356 111 M HA 0.383 4.863 4.480 -0.000 0.000 0.262 111 M C 0.949 177.261 176.300 0.020 0.000 1.097 111 M CA -0.314 54.994 55.300 0.013 0.000 0.991 111 M CB -0.088 32.518 32.600 0.009 0.000 1.450 111 M HN 0.333 nan 8.290 nan 0.000 0.495 112 R N 0.827 121.339 120.500 0.020 0.000 2.582 112 R HA 0.415 4.755 4.340 -0.000 0.000 0.271 112 R C 0.440 176.760 176.300 0.033 0.000 1.078 112 R CA 0.648 56.762 56.100 0.023 0.000 1.127 112 R CB 0.571 30.881 30.300 0.018 0.000 1.038 112 R HN 0.226 nan 8.270 nan 0.000 0.500 113 A N 4.063 126.906 122.820 0.038 0.000 2.089 113 A HA -0.118 4.202 4.320 -0.000 0.000 0.265 113 A C -1.523 176.107 177.584 0.076 0.000 1.315 113 A CA 0.612 52.683 52.037 0.056 0.000 0.768 113 A CB -0.987 18.041 19.000 0.046 0.000 1.112 113 A HN 0.844 nan 8.150 nan 0.000 0.336 114 P HA 0.062 nan 4.420 nan 0.000 0.251 114 P C 0.395 177.756 177.300 0.101 0.000 1.223 114 P CA -0.113 63.031 63.100 0.073 0.000 0.796 114 P CB 0.028 31.755 31.700 0.046 0.000 1.068 115 F N 2.650 122.596 119.950 -0.006 0.000 2.569 115 F HA 0.243 4.770 4.527 -0.000 0.000 0.395 115 F C 1.312 177.111 175.800 -0.001 0.000 1.028 115 F CA 0.146 58.135 58.000 -0.017 0.000 1.158 115 F CB 0.071 39.062 39.000 -0.016 0.000 1.023 115 F HN -0.072 nan 8.300 nan 0.000 0.547 116 G N 5.694 114.330 108.800 -0.274 0.000 2.527 116 G HA2 0.188 4.148 3.960 -0.000 0.000 0.279 116 G HA3 0.188 4.148 3.960 -0.000 0.000 0.279 116 G C -0.920 173.944 174.900 -0.059 0.000 1.374 116 G CA -0.622 44.396 45.100 -0.137 0.000 1.053 116 G HN 0.820 nan 8.290 nan 0.000 0.539 117 K N -0.268 120.126 120.400 -0.011 0.000 2.270 117 K HA 0.500 4.820 4.320 -0.000 0.000 0.255 117 K C -3.038 173.578 176.600 0.025 0.000 0.936 117 K CA -1.897 54.412 56.287 0.038 0.000 0.809 117 K CB 2.382 34.912 32.500 0.051 0.000 1.131 117 K HN 0.058 nan 8.250 nan 0.000 0.427 118 P HA -0.137 nan 4.420 nan 0.000 0.261 118 P C 0.296 177.598 177.300 0.003 0.000 1.183 118 P CA -0.215 62.906 63.100 0.034 0.000 0.761 118 P CB 0.595 32.328 31.700 0.055 0.000 0.785 119 V N 1.043 120.939 119.914 -0.031 0.000 3.398 119 V HA 0.659 4.779 4.120 -0.000 0.000 0.298 119 V C 0.524 176.582 176.094 -0.061 0.000 1.496 119 V CA 0.625 62.906 62.300 -0.031 0.000 1.044 119 V CB 0.175 31.992 31.823 -0.010 0.000 0.880 119 V HN 0.646 nan 8.190 nan 0.000 0.443 120 G N 0.294 109.028 108.800 -0.111 0.000 2.342 120 G HA2 0.547 4.507 3.960 -0.000 0.000 0.297 120 G HA3 0.547 4.507 3.960 -0.000 0.000 0.297 120 G C -0.838 173.963 174.900 -0.165 0.000 1.313 120 G CA 0.240 45.265 45.100 -0.126 0.000 0.830 120 G HN 0.789 nan 8.290 nan 0.000 0.506 121 T N -2.656 111.787 114.554 -0.185 0.000 2.906 121 T HA 0.973 5.323 4.350 -0.000 0.000 0.295 121 T C -0.315 174.389 174.700 0.007 0.000 1.075 121 T CA 0.003 62.033 62.100 -0.117 0.000 1.005 121 T CB 1.939 70.700 68.868 -0.178 0.000 1.136 121 T HN 2.342 nan 8.240 nan 0.000 0.498 122 A N 0.480 123.337 122.820 0.060 0.000 2.594 122 A HA 0.910 5.230 4.320 -0.000 0.000 0.295 122 A C -0.756 176.895 177.584 0.111 0.000 1.071 122 A CA -0.746 51.347 52.037 0.095 0.000 0.685 122 A CB 1.207 20.275 19.000 0.113 0.000 1.285 122 A HN 1.638 nan 8.150 nan 0.000 0.405 123 A N 1.178 124.034 122.820 0.061 0.000 2.292 123 A HA 0.719 5.039 4.320 -0.000 0.000 0.319 123 A C -0.026 177.591 177.584 0.054 0.000 1.206 123 A CA -0.581 51.489 52.037 0.054 0.000 0.835 123 A CB 0.498 19.492 19.000 -0.011 0.000 1.164 123 A HN 0.728 nan 8.150 nan 0.000 0.505 124 R N 1.604 122.153 120.500 0.083 0.000 2.202 124 R HA 0.437 4.776 4.340 -0.000 0.000 0.334 124 R C -1.148 175.178 176.300 0.044 0.000 1.036 124 R CA -0.232 55.888 56.100 0.032 0.000 0.878 124 R CB 1.098 31.416 30.300 0.030 0.000 1.067 124 R HN 0.469 nan 8.270 nan 0.000 0.457 125 V N 4.139 124.035 119.914 -0.030 0.000 2.370 125 V HA 0.170 4.290 4.120 -0.000 0.000 0.283 125 V C -0.092 175.942 176.094 -0.101 0.000 1.023 125 V CA -0.885 61.400 62.300 -0.025 0.000 0.857 125 V CB 1.141 32.929 31.823 -0.058 0.000 0.985 125 V HN 0.700 nan 8.190 nan 0.000 0.443 126 H N 2.041 121.091 119.070 -0.033 0.000 2.551 126 H HA 0.490 5.046 4.556 -0.000 0.000 0.358 126 H C 0.927 176.235 175.328 -0.033 0.000 1.151 126 H CA 0.975 57.005 56.048 -0.029 0.000 1.374 126 H CB 1.022 30.769 29.762 -0.025 0.000 1.473 126 H HN 0.857 nan 8.280 nan 0.000 0.574 127 G N 0.425 109.227 108.800 0.003 0.000 2.313 127 G HA2 0.341 4.301 3.960 -0.000 0.000 0.250 127 G HA3 0.341 4.301 3.960 -0.000 0.000 0.250 127 G C 0.531 175.449 174.900 0.030 0.000 1.281 127 G CA 0.304 45.404 45.100 0.001 0.000 0.917 127 G HN 0.998 nan 8.290 nan 0.000 0.501 128 A N 2.078 124.905 122.820 0.013 0.000 3.469 128 A HA -0.179 4.141 4.320 -0.000 0.000 0.244 128 A C 0.756 178.350 177.584 0.017 0.000 1.181 128 A CA 0.606 52.655 52.037 0.021 0.000 1.418 128 A CB -2.187 16.831 19.000 0.030 0.000 1.060 128 A HN 0.723 nan 8.150 nan 0.000 0.897 129 N N 1.151 119.845 118.700 -0.010 0.000 2.513 129 N HA 0.401 5.141 4.740 -0.000 0.000 0.274 129 N C -0.204 175.259 175.510 -0.078 0.000 1.189 129 N CA -0.023 52.977 53.050 -0.084 0.000 0.975 129 N CB 0.212 38.657 38.487 -0.071 0.000 1.157 129 N HN 0.690 nan 8.380 nan 0.000 0.465 130 H N 1.078 120.117 119.070 -0.052 0.000 2.489 130 H HA 0.181 4.737 4.556 -0.000 0.000 0.322 130 H C 0.713 175.955 175.328 -0.144 0.000 1.091 130 H CA -0.478 55.506 56.048 -0.108 0.000 1.291 130 H CB 1.694 31.397 29.762 -0.099 0.000 1.436 130 H HN 0.585 nan 8.280 nan 0.000 0.480 131 I N 1.749 122.238 120.570 -0.135 0.000 2.867 131 I HA 0.108 4.278 4.170 -0.000 0.000 0.265 131 I C -0.484 175.312 176.117 -0.534 0.000 1.162 131 I CA 0.333 61.432 61.300 -0.335 0.000 1.471 131 I CB 0.395 38.159 38.000 -0.392 0.000 1.123 131 I HN 0.273 nan 8.210 nan 0.000 0.440 132 F N 1.195 120.995 119.950 -0.250 0.000 2.563 132 F HA 0.530 5.057 4.527 -0.000 0.000 0.316 132 F C -0.412 175.299 175.800 -0.148 0.000 1.076 132 F CA -0.912 56.931 58.000 -0.262 0.000 0.921 132 F CB 1.966 40.741 39.000 -0.375 0.000 1.209 132 F HN -0.312 nan 8.300 nan 0.000 0.462 133 I N 2.426 123.177 120.570 0.302 0.000 2.569 133 I HA 0.622 4.792 4.170 -0.000 0.000 0.290 133 I C -0.731 175.541 176.117 0.259 0.000 1.088 133 I CA -0.823 60.546 61.300 0.116 0.000 1.047 133 I CB 1.367 39.212 38.000 -0.260 0.000 1.237 133 I HN 0.629 nan 8.210 nan 0.000 0.421 134 A N 6.440 129.340 122.820 0.132 0.000 2.386 134 A HA 0.822 5.142 4.320 -0.000 0.000 0.311 134 A C -1.714 175.698 177.584 -0.287 0.000 1.068 134 A CA -0.581 51.518 52.037 0.102 0.000 0.743 134 A CB 1.683 20.576 19.000 -0.179 0.000 1.258 134 A HN 0.673 nan 8.150 nan 0.000 0.429 135 W N 1.788 123.048 121.300 -0.065 0.000 2.587 135 W HA 0.601 5.261 4.660 -0.000 0.000 0.324 135 W C -0.835 175.435 176.519 -0.416 0.000 1.040 135 W CA -0.500 56.688 57.345 -0.261 0.000 1.222 135 W CB 1.969 31.170 29.460 -0.430 0.000 1.381 135 W HN 0.612 nan 8.180 nan 0.000 0.483 136 V N 4.763 124.716 119.914 0.064 0.000 3.048 136 V HA 0.325 4.445 4.120 -0.000 0.000 0.303 136 V C -0.331 175.950 176.094 0.312 0.000 1.214 136 V CA -0.824 61.578 62.300 0.170 0.000 0.984 136 V CB 2.028 33.851 31.823 0.000 0.000 1.054 136 V HN 0.533 nan 8.190 nan 0.000 0.430 137 N N 4.491 123.382 118.700 0.319 0.000 2.354 137 N HA 0.319 5.059 4.740 -0.000 0.000 0.246 137 N C -2.614 172.959 175.510 0.105 0.000 1.285 137 N CA -1.167 52.000 53.050 0.195 0.000 0.925 137 N CB 0.350 38.919 38.487 0.137 0.000 1.174 137 N HN 0.455 nan 8.380 nan 0.000 0.478 138 P HA 0.011 nan 4.420 nan 0.000 0.245 138 P C -0.621 176.693 177.300 0.022 0.000 1.347 138 P CA 1.015 64.138 63.100 0.039 0.000 1.314 138 P CB -0.330 31.389 31.700 0.031 0.000 1.679 139 D N 1.701 122.107 120.400 0.011 0.000 3.671 139 D HA 0.128 4.768 4.640 -0.000 0.000 0.291 139 D C -2.591 173.674 176.300 -0.057 0.000 1.373 139 D CA -1.095 52.896 54.000 -0.015 0.000 0.753 139 D CB -0.130 40.670 40.800 0.000 0.000 1.338 139 D HN 0.032 nan 8.370 nan 0.000 0.690 140 P HA 0.238 nan 4.420 nan 0.000 0.252 140 P C 0.224 177.456 177.300 -0.113 0.000 1.694 140 P CA -0.047 62.989 63.100 -0.106 0.000 1.163 140 P CB 0.205 31.862 31.700 -0.072 0.000 1.934 141 N N 0.574 119.184 118.700 -0.149 0.000 2.325 141 N HA -0.041 4.699 4.740 -0.000 0.000 0.182 141 N C 1.613 177.028 175.510 -0.158 0.000 1.088 141 N CA 0.319 53.307 53.050 -0.103 0.000 0.879 141 N CB 0.265 38.656 38.487 -0.160 0.000 0.983 141 N HN 0.156 nan 8.380 nan 0.000 0.471 142 V N 0.952 120.670 119.914 -0.328 0.000 2.515 142 V HA -0.126 3.994 4.120 -0.000 0.000 0.250 142 V C 1.860 177.631 176.094 -0.537 0.000 1.058 142 V CA 1.710 63.657 62.300 -0.589 0.000 1.064 142 V CB -0.223 31.168 31.823 -0.720 0.000 0.675 142 V HN 0.155 nan 8.190 nan 0.000 0.461 143 E N -0.404 119.632 120.200 -0.275 0.000 2.204 143 E HA -0.262 4.088 4.350 -0.000 0.000 0.195 143 E C 2.069 178.621 176.600 -0.079 0.000 0.990 143 E CA 1.408 57.742 56.400 -0.109 0.000 0.821 143 E CB 0.057 29.729 29.700 -0.047 0.000 0.750 143 E HN 0.773 nan 8.360 nan 0.000 0.477 144 E N -0.242 119.880 120.200 -0.131 0.000 2.190 144 E HA 0.030 4.380 4.350 -0.000 0.000 0.191 144 E C 1.604 178.022 176.600 -0.303 0.000 0.978 144 E CA 0.880 57.173 56.400 -0.178 0.000 0.839 144 E CB -0.020 29.589 29.700 -0.152 0.000 0.787 144 E HN 0.223 nan 8.360 nan 0.000 0.473 145 A N -0.074 122.588 122.820 -0.263 0.000 2.067 145 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 145 A C 1.341 178.867 177.584 -0.097 0.000 1.158 145 A CA 0.960 52.848 52.037 -0.249 0.000 0.661 145 A CB -0.690 18.090 19.000 -0.366 0.000 0.801 145 A HN 0.410 nan 8.150 nan 0.000 0.452 146 W N -0.557 120.657 121.300 -0.144 0.000 3.197 146 W HA 0.248 4.908 4.660 -0.000 0.000 0.274 146 W C 2.104 178.565 176.519 -0.096 0.000 1.297 146 W CA -0.217 57.067 57.345 -0.101 0.000 1.662 146 W CB -0.293 29.140 29.460 -0.046 0.000 1.106 146 W HN 0.376 nan 8.180 nan 0.000 0.663 147 R N 0.780 121.328 120.500 0.080 0.000 2.161 147 R HA -0.023 4.317 4.340 -0.000 0.000 0.213 147 R C 1.885 178.171 176.300 -0.024 0.000 1.055 147 R CA 0.747 56.854 56.100 0.013 0.000 0.996 147 R CB 0.098 30.371 30.300 -0.045 0.000 0.901 147 R HN 0.092 nan 8.270 nan 0.000 0.456 148 R N -0.501 119.960 120.500 -0.064 0.000 2.161 148 R HA 0.089 4.429 4.340 -0.000 0.000 0.213 148 R C 2.101 178.388 176.300 -0.022 0.000 1.055 148 R CA 0.905 56.956 56.100 -0.081 0.000 0.996 148 R CB 0.011 30.211 30.300 -0.168 0.000 0.901 148 R HN 0.125 nan 8.270 nan 0.000 0.456 149 A N 2.455 125.293 122.820 0.030 0.000 1.898 149 A HA -0.118 4.202 4.320 -0.000 0.000 0.214 149 A C 1.917 179.524 177.584 0.038 0.000 1.183 149 A CA 0.993 53.051 52.037 0.034 0.000 0.622 149 A CB -0.179 18.836 19.000 0.025 0.000 0.824 149 A HN 0.154 nan 8.150 nan 0.000 0.444 150 K N -0.921 119.497 120.400 0.030 0.000 2.569 150 K HA 0.063 4.383 4.320 -0.000 0.000 0.193 150 K C 1.104 177.707 176.600 0.005 0.000 1.026 150 K CA 0.742 57.037 56.287 0.013 0.000 1.093 150 K CB -0.152 32.345 32.500 -0.005 0.000 0.849 150 K HN 0.335 nan 8.250 nan 0.000 0.509 151 M N 1.035 120.638 119.600 0.004 0.000 2.486 151 M HA 0.109 4.589 4.480 -0.000 0.000 0.264 151 M C 0.906 177.204 176.300 -0.003 0.000 1.125 151 M CA 1.244 56.541 55.300 -0.006 0.000 1.144 151 M CB 0.444 33.034 32.600 -0.017 0.000 1.353 151 M HN 0.024 nan 8.290 nan 0.000 0.466 152 K N -0.197 120.207 120.400 0.006 0.000 2.399 152 K HA 0.268 4.588 4.320 -0.000 0.000 0.204 152 K C -0.386 176.222 176.600 0.012 0.000 1.023 152 K CA -0.107 56.184 56.287 0.007 0.000 1.127 152 K CB 0.666 33.170 32.500 0.007 0.000 0.856 152 K HN 0.227 nan 8.250 nan 0.000 0.514 153 V N -3.029 116.893 119.914 0.014 0.000 2.919 153 V HA 0.317 4.437 4.120 -0.000 0.000 0.316 153 V C 1.295 177.388 176.094 -0.001 0.000 1.077 153 V CA -0.871 61.435 62.300 0.009 0.000 0.977 153 V CB 1.552 33.382 31.823 0.012 0.000 1.039 153 V HN -0.056 nan 8.190 nan 0.000 0.441 154 T N 1.965 116.516 114.554 -0.005 0.000 2.502 154 T HA -0.025 4.325 4.350 -0.000 0.000 0.258 154 T C -1.056 173.635 174.700 -0.014 0.000 1.146 154 T CA 2.197 64.292 62.100 -0.008 0.000 1.208 154 T CB -1.553 67.311 68.868 -0.008 0.000 0.864 154 T HN 0.915 nan 8.240 nan 0.000 0.402 155 P HA 0.033 nan 4.420 nan 0.000 0.271 155 P C -0.475 176.813 177.300 -0.021 0.000 1.228 155 P CA 0.468 63.553 63.100 -0.025 0.000 0.797 155 P CB 0.176 31.856 31.700 -0.034 0.000 0.914 156 T N 0.715 115.256 114.554 -0.022 0.000 2.922 156 T HA 0.570 4.920 4.350 -0.000 0.000 0.285 156 T C 0.437 175.123 174.700 -0.024 0.000 1.005 156 T CA -0.243 61.845 62.100 -0.019 0.000 1.061 156 T CB 0.284 69.142 68.868 -0.016 0.000 1.007 156 T HN 0.235 nan 8.240 nan 0.000 0.502 157 I N 2.001 122.557 120.570 -0.023 0.000 3.145 157 I HA 0.463 4.633 4.170 -0.000 0.000 0.313 157 I C -0.455 175.647 176.117 -0.025 0.000 1.122 157 I CA -1.132 60.148 61.300 -0.033 0.000 0.987 157 I CB 2.367 40.338 38.000 -0.049 0.000 1.236 157 I HN 0.441 nan 8.210 nan 0.000 0.453 158 N N 3.439 122.119 118.700 -0.033 0.000 2.314 158 N HA 0.471 5.211 4.740 -0.000 0.000 0.294 158 N C -1.471 174.023 175.510 -0.027 0.000 1.029 158 N CA -0.399 52.640 53.050 -0.018 0.000 0.845 158 N CB 1.839 40.318 38.487 -0.013 0.000 1.321 158 N HN 0.467 nan 8.380 nan 0.000 0.481 159 I N 2.392 122.970 120.570 0.013 0.000 2.297 159 I HA 0.152 4.322 4.170 -0.000 0.000 0.291 159 I C -0.017 176.139 176.117 0.066 0.000 1.033 159 I CA -0.517 60.822 61.300 0.064 0.000 1.253 159 I CB 0.887 38.978 38.000 0.152 0.000 1.396 159 I HN 0.355 nan 8.210 nan 0.000 0.476 160 D N 5.054 125.482 120.400 0.046 0.000 2.248 160 D HA 0.293 4.933 4.640 -0.000 0.000 0.246 160 D C -0.888 175.442 176.300 0.051 0.000 1.027 160 D CA -0.086 53.932 54.000 0.031 0.000 0.853 160 D CB 2.239 43.033 40.800 -0.010 0.000 1.243 160 D HN 0.368 nan 8.370 nan 0.000 0.462 161 S N 1.895 117.615 115.700 0.034 0.000 2.501 161 S HA 0.573 5.043 4.470 -0.000 0.000 0.301 161 S C 0.219 174.822 174.600 0.006 0.000 1.096 161 S CA -0.411 57.804 58.200 0.025 0.000 1.063 161 S CB 1.465 64.683 63.200 0.030 0.000 1.042 161 S HN 0.426 nan 8.310 nan 0.000 0.494 162 S N 3.558 119.254 115.700 -0.007 0.000 3.037 162 S HA 0.370 4.840 4.470 -0.000 0.000 0.173 162 S C -2.399 172.224 174.600 0.037 0.000 0.681 162 S CA -0.212 57.992 58.200 0.008 0.000 0.807 162 S CB -1.188 62.007 63.200 -0.009 0.000 0.789 162 S HN 0.604 nan 8.310 nan 0.000 0.637 163 P HA 0.553 nan 4.420 nan 0.000 0.271 163 P C -1.420 175.922 177.300 0.071 0.000 1.380 163 P CA 0.457 63.606 63.100 0.082 0.000 0.992 163 P CB 0.498 32.277 31.700 0.131 0.000 1.230 164 A N 3.075 125.926 122.820 0.053 0.000 1.922 164 A HA 0.458 4.778 4.320 -0.000 0.000 0.272 164 A C 0.594 178.199 177.584 0.035 0.000 1.356 164 A CA -0.333 51.731 52.037 0.045 0.000 1.041 164 A CB -0.330 18.694 19.000 0.040 0.000 1.197 164 A HN 0.414 nan 8.150 nan 0.000 0.533 165 G N 0.348 109.168 108.800 0.034 0.000 3.702 165 G HA2 0.272 4.232 3.960 -0.000 0.000 0.288 165 G HA3 0.272 4.232 3.960 -0.000 0.000 0.288 165 G C 0.045 174.960 174.900 0.025 0.000 1.193 165 G CA -0.215 44.901 45.100 0.027 0.000 0.952 165 G HN 0.662 nan 8.290 nan 0.000 0.544 166 N N 1.146 119.862 118.700 0.026 0.000 3.324 166 N HA 0.447 5.187 4.740 -0.000 0.000 0.302 166 N C 0.587 176.107 175.510 0.018 0.000 1.360 166 N CA -0.469 52.594 53.050 0.022 0.000 1.190 166 N CB 1.080 39.583 38.487 0.026 0.000 1.462 166 N HN 0.301 nan 8.380 nan 0.000 0.532 167 A N 0.000 122.829 122.820 0.016 0.000 2.254 167 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 167 A CA 0.000 52.044 52.037 0.012 0.000 0.836 167 A CB 0.000 19.008 19.000 0.013 0.000 0.831 167 A HN 0.000 nan 8.150 nan 0.000 0.486