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 2nz0_1_D DATA FIRST_RESID 6 DATA SEQUENCE AAWLPFARAA AIGWMPVANC PMPLAPADKN KRQDELIVLN VSGRRFQTWR DATA SEQUENCE TTLERYPDTL LGSTEKEFFF NEDTKEYFFD RDPEVFRCVL NFYRTGKLHY DATA SEQUENCE PRYECISAYD DELAFYGILP EIIGDCCYEE YKDRKR 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 6 A HA 0.000 nan 4.320 nan 0.000 0.244 6 A C 0.000 177.556 177.584 -0.047 0.000 1.274 6 A CA 0.000 52.043 52.037 0.009 0.000 0.836 6 A CB 0.000 18.986 19.000 -0.023 0.000 0.831 7 A N -1.321 121.462 122.820 -0.062 0.000 2.259 7 A HA 0.442 4.762 4.320 0.000 0.000 0.213 7 A C 1.180 178.615 177.584 -0.248 0.000 1.209 7 A CA 0.685 52.571 52.037 -0.251 0.000 0.910 7 A CB -0.295 18.458 19.000 -0.411 0.000 0.946 7 A HN 0.695 nan 8.150 nan 0.000 0.497 8 W N -0.729 120.663 121.300 0.154 0.000 2.842 8 W HA 0.329 4.988 4.660 -0.000 0.000 0.267 8 W C 1.562 178.224 176.519 0.238 0.000 1.219 8 W CA -0.163 57.351 57.345 0.282 0.000 1.458 8 W CB 0.003 29.543 29.460 0.134 0.000 1.006 8 W HN 0.103 nan 8.180 nan 0.000 0.603 9 L N 0.968 122.361 121.223 0.284 0.000 2.083 9 L HA -0.124 4.216 4.340 0.000 0.000 0.209 9 L C -0.589 176.315 176.870 0.056 0.000 1.083 9 L CA 1.233 56.163 54.840 0.150 0.000 0.752 9 L CB -1.685 40.421 42.059 0.078 0.000 0.899 9 L HN -0.149 nan 8.230 nan 0.000 0.433 10 P HA -0.160 nan 4.420 nan 0.000 0.222 10 P C 1.223 178.379 177.300 -0.240 0.000 1.147 10 P CA 1.403 64.374 63.100 -0.216 0.000 0.790 10 P CB -0.009 31.458 31.700 -0.389 0.000 0.780 11 F N -0.083 119.891 119.950 0.040 0.000 2.149 11 F HA -0.032 4.495 4.527 0.001 0.000 0.294 11 F C 2.527 178.366 175.800 0.066 0.000 1.095 11 F CA 1.000 59.036 58.000 0.060 0.000 1.276 11 F CB -1.208 37.853 39.000 0.101 0.000 1.023 11 F HN -0.131 nan 8.300 nan 0.000 0.480 12 A N 0.341 123.310 122.820 0.248 0.000 1.902 12 A HA -0.190 4.130 4.320 0.000 0.000 0.217 12 A C 2.218 179.852 177.584 0.084 0.000 1.181 12 A CA 1.539 53.666 52.037 0.151 0.000 0.623 12 A CB -0.719 18.354 19.000 0.121 0.000 0.818 12 A HN 0.285 nan 8.150 nan 0.000 0.443 13 R N -0.692 119.833 120.500 0.041 0.000 2.105 13 R HA -0.119 4.221 4.340 0.000 0.000 0.239 13 R C 2.362 178.661 176.300 -0.003 0.000 1.135 13 R CA 1.209 57.302 56.100 -0.012 0.000 0.967 13 R CB -0.406 29.867 30.300 -0.043 0.000 0.861 13 R HN 0.523 nan 8.270 nan 0.000 0.442 14 A N 0.521 123.354 122.820 0.022 0.000 2.067 14 A HA -0.036 4.284 4.320 0.000 0.000 0.219 14 A C 2.090 179.734 177.584 0.100 0.000 1.158 14 A CA 1.503 53.566 52.037 0.042 0.000 0.661 14 A CB -0.276 18.752 19.000 0.047 0.000 0.801 14 A HN 0.397 nan 8.150 nan 0.000 0.452 15 A N -1.207 121.694 122.820 0.134 0.000 2.218 15 A HA 0.514 4.834 4.320 0.000 0.000 0.209 15 A C 1.921 179.698 177.584 0.321 0.000 1.168 15 A CA 1.151 53.318 52.037 0.216 0.000 0.804 15 A CB -0.313 18.811 19.000 0.207 0.000 0.834 15 A HN 0.899 nan 8.150 nan 0.000 0.482 16 A N -0.610 122.265 122.820 0.091 0.000 2.288 16 A HA 0.435 4.756 4.320 0.000 0.000 0.216 16 A C 0.620 178.029 177.584 -0.292 0.000 1.199 16 A CA -0.264 51.620 52.037 -0.255 0.000 0.891 16 A CB -0.134 18.655 19.000 -0.352 0.000 0.923 16 A HN 0.354 nan 8.150 nan 0.000 0.500 17 I N 0.861 121.410 120.570 -0.034 0.000 2.581 17 I HA 0.294 4.464 4.170 0.000 0.000 0.285 17 I C 1.425 177.611 176.117 0.115 0.000 1.129 17 I CA 1.355 62.656 61.300 0.000 0.000 1.397 17 I CB 0.306 38.319 38.000 0.021 0.000 1.399 17 I HN 0.427 nan 8.210 nan 0.000 0.537 18 G N 6.212 115.062 108.800 0.083 0.000 2.255 18 G HA2 -0.175 3.785 3.960 0.000 0.000 0.196 18 G HA3 -0.175 3.785 3.960 0.000 0.000 0.196 18 G C 0.240 175.301 174.900 0.267 0.000 0.998 18 G CA 0.080 45.285 45.100 0.175 0.000 0.656 18 G HN 0.816 nan 8.290 nan 0.000 0.490 19 W N -1.703 119.598 121.300 0.003 0.000 1.526 19 W HA 0.768 5.429 4.660 0.002 0.000 0.218 19 W C -0.554 175.967 176.519 0.003 0.000 0.797 19 W CA 0.015 57.362 57.345 0.003 0.000 0.997 19 W CB 0.002 29.465 29.460 0.004 0.000 0.926 19 W HN 0.291 nan 8.180 nan 0.000 0.483 20 M N 3.866 123.213 119.600 -0.421 0.000 2.210 20 M HA 0.314 4.794 4.480 0.000 0.000 0.235 20 M C -1.722 174.419 176.300 -0.266 0.000 0.974 20 M CA -1.639 53.406 55.300 -0.426 0.000 1.043 20 M CB 1.085 33.205 32.600 -0.799 0.000 2.331 20 M HN -0.263 nan 8.290 nan 0.000 0.452 21 P HA -0.102 nan 4.420 nan 0.000 0.211 21 P C 0.689 177.915 177.300 -0.123 0.000 0.969 21 P CA 1.352 64.387 63.100 -0.108 0.000 0.938 21 P CB 0.245 31.906 31.700 -0.065 0.000 0.603 22 V N -1.681 118.176 119.914 -0.095 0.000 2.948 22 V HA 0.389 4.510 4.120 0.000 0.000 0.234 22 V C 1.465 177.509 176.094 -0.084 0.000 1.205 22 V CA 0.934 63.183 62.300 -0.085 0.000 1.234 22 V CB -0.564 31.223 31.823 -0.059 0.000 1.020 22 V HN 0.799 nan 8.190 nan 0.000 0.491 23 A N 0.675 123.456 122.820 -0.065 0.000 5.436 23 A HA -0.344 3.976 4.320 0.000 0.000 0.274 23 A C 1.287 178.848 177.584 -0.038 0.000 2.149 23 A CA 1.512 53.517 52.037 -0.053 0.000 0.715 23 A CB -2.018 16.936 19.000 -0.076 0.000 1.126 23 A HN 0.457 nan 8.150 nan 0.000 0.348 24 N N -0.973 117.706 118.700 -0.034 0.000 2.075 24 N HA 0.061 4.801 4.740 0.000 0.000 0.192 24 N C 0.374 175.871 175.510 -0.023 0.000 1.081 24 N CA 1.275 54.313 53.050 -0.021 0.000 0.985 24 N CB 0.083 38.563 38.487 -0.012 0.000 1.154 24 N HN 0.979 nan 8.380 nan 0.000 0.484 25 C N 2.014 121.303 119.300 -0.020 0.000 3.163 25 C HA 0.506 4.966 4.460 0.000 0.000 0.228 25 C C -2.069 172.909 174.990 -0.020 0.000 1.593 25 C CA -1.051 57.957 59.018 -0.018 0.000 1.489 25 C CB -0.523 27.211 27.740 -0.011 0.000 2.294 25 C HN 0.525 nan 8.230 nan 0.000 0.508 26 P HA 0.580 nan 4.420 nan 0.000 0.301 26 P C -0.175 177.109 177.300 -0.027 0.000 1.309 26 P CA -0.474 62.609 63.100 -0.030 0.000 0.782 26 P CB 0.625 32.296 31.700 -0.048 0.000 1.282 27 M N -2.648 116.939 119.600 -0.022 0.000 3.262 27 M HA 0.312 4.793 4.480 0.000 0.000 0.450 27 M C -2.066 174.226 176.300 -0.014 0.000 1.524 27 M CA -0.766 54.523 55.300 -0.018 0.000 0.770 27 M CB 0.692 33.284 32.600 -0.012 0.000 1.459 27 M HN 0.037 nan 8.290 nan 0.000 0.517 28 P HA 0.198 nan 4.420 nan 0.000 0.242 28 P C 1.438 178.720 177.300 -0.030 0.000 1.176 28 P CA 0.200 63.291 63.100 -0.015 0.000 0.859 28 P CB 0.791 32.485 31.700 -0.010 0.000 1.010 29 L N 0.391 121.587 121.223 -0.046 0.000 1.961 29 L HA 0.173 4.514 4.340 0.000 0.000 0.210 29 L C 0.843 177.684 176.870 -0.048 0.000 1.072 29 L CA 1.773 56.580 54.840 -0.055 0.000 0.749 29 L CB -0.964 41.056 42.059 -0.065 0.000 0.889 29 L HN -0.022 nan 8.230 nan 0.000 0.432 30 A N -1.012 121.783 122.820 -0.042 0.000 2.414 30 A HA 0.697 5.017 4.320 0.000 0.000 0.306 30 A C -2.436 175.129 177.584 -0.031 0.000 1.054 30 A CA -1.119 50.896 52.037 -0.038 0.000 0.724 30 A CB 0.629 19.607 19.000 -0.037 0.000 1.267 30 A HN 0.203 nan 8.150 nan 0.000 0.418 31 P HA 0.372 nan 4.420 nan 0.000 0.260 31 P C 0.150 177.437 177.300 -0.022 0.000 1.651 31 P CA 0.290 63.375 63.100 -0.024 0.000 1.139 31 P CB 0.270 31.954 31.700 -0.026 0.000 1.756 32 A N 2.524 125.332 122.820 -0.020 0.000 2.406 32 A HA 0.192 4.513 4.320 0.000 0.000 0.243 32 A C 1.145 178.721 177.584 -0.014 0.000 1.082 32 A CA 0.664 52.690 52.037 -0.018 0.000 0.786 32 A CB -0.428 18.561 19.000 -0.018 0.000 1.029 32 A HN 0.568 nan 8.150 nan 0.000 0.495 33 D N -0.829 119.564 120.400 -0.012 0.000 2.837 33 D HA -0.241 4.399 4.640 0.000 0.000 0.195 33 D C 0.431 176.725 176.300 -0.009 0.000 1.033 33 D CA 2.033 56.028 54.000 -0.009 0.000 1.021 33 D CB -1.222 39.574 40.800 -0.007 0.000 1.101 33 D HN 1.016 nan 8.370 nan 0.000 0.431 34 K N -0.286 120.107 120.400 -0.012 0.000 3.451 34 K HA -0.289 4.032 4.320 0.000 0.000 0.273 34 K C -0.078 176.517 176.600 -0.009 0.000 0.944 34 K CA 0.990 57.269 56.287 -0.012 0.000 0.734 34 K CB -1.712 30.781 32.500 -0.012 0.000 1.437 34 K HN 0.562 nan 8.250 nan 0.000 0.454 35 N N 0.848 119.542 118.700 -0.009 0.000 2.635 35 N HA -0.077 4.663 4.740 0.000 0.000 0.191 35 N C -0.277 175.230 175.510 -0.005 0.000 1.155 35 N CA 0.393 53.440 53.050 -0.005 0.000 0.927 35 N CB 0.183 38.668 38.487 -0.004 0.000 0.976 35 N HN 0.224 nan 8.380 nan 0.000 0.448 36 K N 1.496 121.890 120.400 -0.010 0.000 2.199 36 K HA -0.014 4.306 4.320 0.000 0.000 0.226 36 K C 0.184 176.782 176.600 -0.003 0.000 1.237 36 K CA 0.177 56.457 56.287 -0.012 0.000 1.170 36 K CB -0.129 32.359 32.500 -0.020 0.000 1.418 36 K HN 0.230 nan 8.250 nan 0.000 0.255 37 R N 2.886 123.389 120.500 0.005 0.000 3.782 37 R HA 0.001 4.341 4.340 0.000 0.000 0.291 37 R C -0.097 176.218 176.300 0.025 0.000 1.539 37 R CA 0.160 56.269 56.100 0.016 0.000 1.345 37 R CB -0.147 30.163 30.300 0.017 0.000 1.408 37 R HN 0.553 nan 8.270 nan 0.000 0.654 38 Q N 0.240 120.047 119.800 0.013 0.000 2.179 38 Q HA -0.293 4.048 4.340 0.000 0.000 0.439 38 Q C -0.572 175.440 176.000 0.020 0.000 0.717 38 Q CA 2.050 57.858 55.803 0.009 0.000 0.885 38 Q CB -0.635 28.120 28.738 0.029 0.000 3.233 38 Q HN 0.426 nan 8.270 nan 0.000 0.899 39 D N 0.362 120.801 120.400 0.066 0.000 2.861 39 D HA 0.297 4.937 4.640 0.000 0.000 0.216 39 D C -1.687 174.823 176.300 0.351 0.000 1.323 39 D CA -0.052 54.034 54.000 0.143 0.000 0.917 39 D CB 1.187 41.948 40.800 -0.064 0.000 1.582 39 D HN 0.341 nan 8.370 nan 0.000 0.576 40 E N 2.017 122.428 120.200 0.353 0.000 2.212 40 E HA 0.424 4.774 4.350 0.000 0.000 0.268 40 E C -0.179 176.566 176.600 0.242 0.000 0.902 40 E CA -0.962 55.621 56.400 0.304 0.000 0.779 40 E CB 2.450 32.254 29.700 0.173 0.000 1.172 40 E HN 0.304 nan 8.360 nan 0.000 0.409 41 L N 3.532 124.749 121.223 -0.010 0.000 2.456 41 L HA 0.208 4.548 4.340 0.000 0.000 0.277 41 L C -0.041 176.811 176.870 -0.030 0.000 1.124 41 L CA 0.005 54.694 54.840 -0.253 0.000 0.880 41 L CB -0.086 41.716 42.059 -0.429 0.000 1.192 41 L HN 0.391 nan 8.230 nan 0.000 0.463 42 I N 4.010 124.598 120.570 0.030 0.000 2.416 42 I HA 0.087 4.257 4.170 0.000 0.000 0.288 42 I C -0.011 176.203 176.117 0.162 0.000 1.051 42 I CA -0.334 61.057 61.300 0.152 0.000 1.375 42 I CB 1.435 39.529 38.000 0.156 0.000 1.407 42 I HN 0.226 nan 8.210 nan 0.000 0.516 43 V N 8.386 128.445 119.914 0.243 0.000 2.368 43 V HA 0.218 4.338 4.120 0.000 0.000 0.266 43 V C 0.144 176.441 176.094 0.338 0.000 1.045 43 V CA -0.360 62.076 62.300 0.227 0.000 0.899 43 V CB 0.823 32.747 31.823 0.169 0.000 1.006 43 V HN 0.446 nan 8.190 nan 0.000 0.470 44 L N 5.019 126.435 121.223 0.322 0.000 2.283 44 L HA 0.443 4.783 4.340 0.000 0.000 0.281 44 L C 0.283 177.317 176.870 0.273 0.000 1.033 44 L CA -0.287 54.772 54.840 0.365 0.000 0.848 44 L CB 0.919 43.199 42.059 0.369 0.000 1.226 44 L HN 0.508 nan 8.230 nan 0.000 0.429 45 N N 3.296 122.129 118.700 0.223 0.000 2.439 45 N HA 0.196 4.936 4.740 0.000 0.000 0.243 45 N C -1.044 174.393 175.510 -0.121 0.000 1.088 45 N CA -0.144 52.976 53.050 0.117 0.000 0.940 45 N CB 0.991 39.611 38.487 0.221 0.000 1.180 45 N HN 0.187 nan 8.380 nan 0.000 0.505 46 V N 2.977 122.824 119.914 -0.112 0.000 2.334 46 V HA 0.268 4.389 4.120 0.000 0.000 0.281 46 V C 1.046 177.041 176.094 -0.166 0.000 1.016 46 V CA -0.575 61.554 62.300 -0.285 0.000 0.832 46 V CB 0.709 32.240 31.823 -0.487 0.000 0.999 46 V HN 0.852 nan 8.190 nan 0.000 0.439 47 S N 3.936 119.452 115.700 -0.306 0.000 3.358 47 S HA -0.236 4.234 4.470 0.000 0.000 0.309 47 S C 1.421 176.052 174.600 0.051 0.000 1.247 47 S CA 1.775 59.931 58.200 -0.074 0.000 0.961 47 S CB -1.153 62.040 63.200 -0.011 0.000 1.074 47 S HN 2.436 nan 8.310 nan 0.000 0.625 48 G N -0.193 108.653 108.800 0.076 0.000 2.339 48 G HA2 -0.224 3.736 3.960 0.000 0.000 0.209 48 G HA3 -0.224 3.736 3.960 0.000 0.000 0.209 48 G C -0.110 174.818 174.900 0.046 0.000 1.015 48 G CA 0.049 45.218 45.100 0.114 0.000 0.635 48 G HN 0.749 nan 8.290 nan 0.000 0.499 49 R N 1.341 121.844 120.500 0.005 0.000 2.401 49 R HA 0.372 4.712 4.340 0.000 0.000 0.299 49 R C -0.050 176.186 176.300 -0.106 0.000 1.064 49 R CA -0.380 55.659 56.100 -0.103 0.000 1.000 49 R CB 0.383 30.570 30.300 -0.188 0.000 0.973 49 R HN 0.066 nan 8.270 nan 0.000 0.438 50 R N 4.161 124.582 120.500 -0.133 0.000 2.308 50 R HA 0.138 4.478 4.340 0.000 0.000 0.325 50 R C -0.532 175.704 176.300 -0.107 0.000 1.161 50 R CA -0.149 55.927 56.100 -0.039 0.000 1.022 50 R CB -0.123 30.171 30.300 -0.010 0.000 1.091 50 R HN 0.383 nan 8.270 nan 0.000 0.497 51 F N 1.322 121.313 119.950 0.068 0.000 2.427 51 F HA 0.186 4.713 4.527 0.000 0.000 0.352 51 F C 1.108 176.958 175.800 0.084 0.000 1.100 51 F CA 0.037 58.105 58.000 0.113 0.000 1.191 51 F CB 1.020 40.177 39.000 0.262 0.000 1.128 51 F HN 0.196 nan 8.300 nan 0.000 0.533 52 Q N 2.304 122.216 119.800 0.187 0.000 2.325 52 Q HA 0.449 4.790 4.340 0.000 0.000 0.270 52 Q C -0.781 175.212 176.000 -0.010 0.000 1.020 52 Q CA -0.430 55.403 55.803 0.050 0.000 0.785 52 Q CB 1.924 30.635 28.738 -0.045 0.000 1.259 52 Q HN 0.745 nan 8.270 nan 0.000 0.452 53 T N 2.037 116.562 114.554 -0.048 0.000 2.883 53 T HA 0.530 4.880 4.350 0.000 0.000 0.296 53 T C -1.495 173.123 174.700 -0.136 0.000 1.117 53 T CA -0.441 61.607 62.100 -0.086 0.000 1.006 53 T CB 0.651 69.524 68.868 0.009 0.000 1.191 53 T HN 0.545 nan 8.240 nan 0.000 0.508 54 W N 3.007 124.333 121.300 0.043 0.000 2.218 54 W HA 0.381 5.041 4.660 -0.000 0.000 0.326 54 W C 1.822 178.349 176.519 0.014 0.000 1.276 54 W CA -0.679 56.687 57.345 0.035 0.000 1.210 54 W CB 0.700 30.179 29.460 0.032 0.000 1.143 54 W HN 0.781 nan 8.180 nan 0.000 0.563 55 R N 0.443 121.124 120.500 0.301 0.000 2.105 55 R HA -0.176 4.165 4.340 0.000 0.000 0.239 55 R C 1.523 177.893 176.300 0.117 0.000 1.135 55 R CA 2.469 58.664 56.100 0.158 0.000 0.967 55 R CB -1.148 29.243 30.300 0.151 0.000 0.861 55 R HN 0.493 nan 8.270 nan 0.000 0.442 56 T N -0.302 114.340 114.554 0.147 0.000 2.833 56 T HA -0.110 4.240 4.350 0.000 0.000 0.269 56 T C 1.598 176.345 174.700 0.078 0.000 1.054 56 T CA 1.839 63.988 62.100 0.083 0.000 1.135 56 T CB -0.479 68.417 68.868 0.047 0.000 0.869 56 T HN 0.413 nan 8.240 nan 0.000 0.466 57 T N 2.518 117.145 114.554 0.121 0.000 2.746 57 T HA 0.074 4.424 4.350 0.000 0.000 0.267 57 T C 1.892 176.626 174.700 0.057 0.000 1.039 57 T CA 0.824 62.989 62.100 0.109 0.000 1.142 57 T CB -0.393 68.560 68.868 0.142 0.000 0.866 57 T HN 0.308 nan 8.240 nan 0.000 0.444 58 L N 0.594 121.771 121.223 -0.076 0.000 2.376 58 L HA 0.057 4.397 4.340 0.000 0.000 0.219 58 L C 2.596 179.456 176.870 -0.017 0.000 1.133 58 L CA 0.821 55.499 54.840 -0.270 0.000 0.816 58 L CB -0.361 41.513 42.059 -0.309 0.000 0.933 58 L HN 0.200 nan 8.230 nan 0.000 0.449 59 E N 0.255 120.476 120.200 0.036 0.000 2.285 59 E HA -0.122 4.229 4.350 0.000 0.000 0.194 59 E C 2.220 178.847 176.600 0.045 0.000 0.997 59 E CA 0.455 56.885 56.400 0.049 0.000 0.845 59 E CB 0.149 29.865 29.700 0.027 0.000 0.782 59 E HN 0.136 nan 8.360 nan 0.000 0.491 60 R N -0.386 120.139 120.500 0.041 0.000 2.140 60 R HA -0.185 4.155 4.340 0.000 0.000 0.250 60 R C 0.246 176.324 176.300 -0.370 0.000 1.150 60 R CA 1.295 57.297 56.100 -0.162 0.000 0.966 60 R CB -0.607 29.598 30.300 -0.159 0.000 0.869 60 R HN 0.291 nan 8.270 nan 0.000 0.445 61 Y N 0.362 120.725 120.300 0.106 0.000 2.805 61 Y HA 0.245 4.795 4.550 0.000 0.000 0.339 61 Y C -1.512 174.476 175.900 0.147 0.000 1.012 61 Y CA -2.245 55.900 58.100 0.075 0.000 1.262 61 Y CB 1.462 39.906 38.460 -0.026 0.000 1.100 61 Y HN -0.004 nan 8.280 nan 0.000 0.559 62 P HA -0.152 nan 4.420 nan 0.000 0.223 62 P C 0.605 177.996 177.300 0.152 0.000 1.151 62 P CA 1.247 64.433 63.100 0.144 0.000 0.787 62 P CB 0.581 32.328 31.700 0.080 0.000 0.788 63 D N 0.810 121.306 120.400 0.161 0.000 2.881 63 D HA 0.076 4.716 4.640 0.000 0.000 0.240 63 D C 0.093 176.473 176.300 0.134 0.000 1.249 63 D CA 0.142 54.218 54.000 0.127 0.000 0.839 63 D CB -0.347 40.515 40.800 0.103 0.000 1.042 63 D HN 0.200 nan 8.370 nan 0.000 0.475 64 T N -3.943 110.713 114.554 0.171 0.000 2.838 64 T HA 0.253 4.604 4.350 0.000 0.000 0.292 64 T C 1.266 176.066 174.700 0.167 0.000 1.113 64 T CA -0.776 61.423 62.100 0.166 0.000 1.008 64 T CB 1.148 70.161 68.868 0.241 0.000 1.259 64 T HN -0.041 nan 8.240 nan 0.000 0.520 65 L N 0.170 121.481 121.223 0.147 0.000 1.970 65 L HA 0.054 4.394 4.340 0.000 0.000 0.212 65 L C 2.275 179.260 176.870 0.192 0.000 1.071 65 L CA 1.479 56.411 54.840 0.154 0.000 0.751 65 L CB -0.573 41.526 42.059 0.066 0.000 0.889 65 L HN 0.686 nan 8.230 nan 0.000 0.432 66 L N -0.598 120.720 121.223 0.158 0.000 2.291 66 L HA -0.063 4.278 4.340 0.000 0.000 0.214 66 L C 2.442 179.318 176.870 0.009 0.000 1.120 66 L CA 0.748 55.598 54.840 0.017 0.000 0.799 66 L CB -0.885 41.035 42.059 -0.232 0.000 0.925 66 L HN 0.422 nan 8.230 nan 0.000 0.446 67 G N -0.351 108.546 108.800 0.162 0.000 2.404 67 G HA2 -0.131 3.829 3.960 0.000 0.000 0.213 67 G HA3 -0.131 3.829 3.960 0.000 0.000 0.213 67 G C 0.967 175.946 174.900 0.131 0.000 1.189 67 G CA 0.596 45.807 45.100 0.184 0.000 0.796 67 G HN 0.442 nan 8.290 nan 0.000 0.532 68 S N -0.028 115.759 115.700 0.146 0.000 2.661 68 S HA 0.297 4.767 4.470 0.000 0.000 0.265 68 S C 1.274 175.964 174.600 0.151 0.000 1.225 68 S CA 0.582 58.863 58.200 0.135 0.000 0.986 68 S CB 0.870 64.153 63.200 0.138 0.000 1.008 68 S HN 0.413 nan 8.310 nan 0.000 0.565 69 T N -2.693 111.950 114.554 0.148 0.000 3.439 69 T HA 0.150 4.500 4.350 0.000 0.000 0.251 69 T C 0.943 175.796 174.700 0.254 0.000 1.108 69 T CA 0.453 62.646 62.100 0.155 0.000 0.982 69 T CB -0.608 68.317 68.868 0.096 0.000 1.024 69 T HN 0.754 nan 8.240 nan 0.000 0.573 70 E N 1.942 122.338 120.200 0.327 0.000 2.158 70 E HA -0.122 4.228 4.350 0.000 0.000 0.191 70 E C 2.110 179.108 176.600 0.664 0.000 0.982 70 E CA 0.753 57.453 56.400 0.501 0.000 0.823 70 E CB -0.012 29.894 29.700 0.343 0.000 0.766 70 E HN 0.795 nan 8.360 nan 0.000 0.468 71 K N 0.328 121.056 120.400 0.547 0.000 2.280 71 K HA -0.114 4.207 4.320 0.000 0.000 0.202 71 K C 1.440 178.512 176.600 0.787 0.000 1.047 71 K CA 1.036 57.756 56.287 0.722 0.000 0.942 71 K CB 0.057 32.789 32.500 0.387 0.000 0.739 71 K HN -0.022 nan 8.250 nan 0.000 0.457 72 E N 0.706 121.200 120.200 0.491 0.000 2.338 72 E HA -0.105 4.245 4.350 0.000 0.000 0.197 72 E C 1.371 178.014 176.600 0.072 0.000 1.007 72 E CA 0.814 57.364 56.400 0.251 0.000 0.849 72 E CB -0.237 29.456 29.700 -0.011 0.000 0.774 72 E HN 0.455 nan 8.360 nan 0.000 0.506 73 F N -0.820 119.199 119.950 0.116 0.000 2.661 73 F HA -0.021 4.506 4.527 0.000 0.000 0.298 73 F C 1.337 176.907 175.800 -0.382 0.000 1.137 73 F CA 0.579 58.463 58.000 -0.194 0.000 1.454 73 F CB -0.012 38.751 39.000 -0.395 0.000 1.103 73 F HN -0.033 nan 8.300 nan 0.000 0.577 74 F N -2.433 117.694 119.950 0.295 0.000 2.682 74 F HA 0.176 4.703 4.527 0.000 0.000 0.308 74 F C 0.397 176.232 175.800 0.057 0.000 1.093 74 F CA -0.630 57.427 58.000 0.095 0.000 1.244 74 F CB -0.233 38.643 39.000 -0.206 0.000 1.052 74 F HN -0.274 nan 8.300 nan 0.000 0.573 75 F N 2.884 122.869 119.950 0.058 0.000 2.444 75 F HA 0.200 4.727 4.527 0.001 0.000 0.360 75 F C 0.474 176.176 175.800 -0.163 0.000 1.106 75 F CA -0.699 57.153 58.000 -0.247 0.000 1.170 75 F CB 0.100 38.799 39.000 -0.502 0.000 1.113 75 F HN -0.072 nan 8.300 nan 0.000 0.521 76 N N 4.939 123.214 118.700 -0.709 0.000 2.408 76 N HA -0.013 4.728 4.740 0.000 0.000 0.257 76 N C 0.764 175.718 175.510 -0.927 0.000 1.064 76 N CA -0.148 52.550 53.050 -0.586 0.000 0.952 76 N CB 0.955 39.221 38.487 -0.368 0.000 1.093 76 N HN 0.787 nan 8.380 nan 0.000 0.490 77 E N 2.986 122.876 120.200 -0.516 0.000 2.204 77 E HA -0.137 4.214 4.350 0.000 0.000 0.194 77 E C 0.533 177.001 176.600 -0.220 0.000 0.989 77 E CA 1.453 57.677 56.400 -0.292 0.000 0.824 77 E CB 0.254 29.935 29.700 -0.033 0.000 0.756 77 E HN 0.621 nan 8.360 nan 0.000 0.477 78 D N -0.804 119.467 120.400 -0.215 0.000 2.103 78 D HA -0.107 4.533 4.640 0.000 0.000 0.199 78 D C 1.731 177.942 176.300 -0.147 0.000 0.978 78 D CA 2.001 55.914 54.000 -0.144 0.000 0.829 78 D CB -0.579 40.145 40.800 -0.126 0.000 0.981 78 D HN 0.354 nan 8.370 nan 0.000 0.464 79 T N -0.965 113.468 114.554 -0.201 0.000 3.129 79 T HA 0.058 4.408 4.350 0.000 0.000 0.251 79 T C 0.580 175.179 174.700 -0.168 0.000 1.117 79 T CA -0.133 61.874 62.100 -0.155 0.000 1.034 79 T CB -0.258 68.527 68.868 -0.138 0.000 0.968 79 T HN 0.132 nan 8.240 nan 0.000 0.526 80 K N 1.706 121.941 120.400 -0.275 0.000 3.156 80 K HA -0.241 4.079 4.320 0.000 0.000 0.266 80 K C -0.147 176.372 176.600 -0.135 0.000 0.966 80 K CA 1.248 57.421 56.287 -0.191 0.000 0.719 80 K CB -2.446 30.076 32.500 0.036 0.000 1.333 80 K HN 0.912 nan 8.250 nan 0.000 0.468 81 E N -0.999 118.934 120.200 -0.446 0.000 2.412 81 E HA 0.394 4.744 4.350 0.000 0.000 0.279 81 E C -1.245 175.217 176.600 -0.231 0.000 0.984 81 E CA -1.328 55.014 56.400 -0.097 0.000 0.788 81 E CB 0.900 30.635 29.700 0.057 0.000 1.277 81 E HN 0.080 nan 8.360 nan 0.000 0.455 82 Y N 0.934 121.357 120.300 0.204 0.000 2.336 82 Y HA 0.381 4.931 4.550 -0.000 0.000 0.335 82 Y C -0.504 175.393 175.900 -0.004 0.000 1.046 82 Y CA -0.492 57.697 58.100 0.149 0.000 1.198 82 Y CB 0.736 39.370 38.460 0.289 0.000 1.182 82 Y HN 0.430 nan 8.280 nan 0.000 0.502 83 F N 4.573 124.422 119.950 -0.169 0.000 2.458 83 F HA 0.649 5.176 4.527 0.000 0.000 0.336 83 F C -1.639 173.922 175.800 -0.399 0.000 1.114 83 F CA -1.448 56.454 58.000 -0.162 0.000 0.987 83 F CB 0.579 39.533 39.000 -0.076 0.000 1.130 83 F HN 0.260 nan 8.300 nan 0.000 0.458 84 F N 4.146 123.754 119.950 -0.570 0.000 2.507 84 F HA 0.223 4.750 4.527 -0.000 0.000 0.328 84 F C 0.031 175.434 175.800 -0.662 0.000 1.136 84 F CA -0.997 56.768 58.000 -0.392 0.000 0.930 84 F CB 1.314 40.132 39.000 -0.303 0.000 1.166 84 F HN 0.340 nan 8.300 nan 0.000 0.436 85 D N 3.480 123.826 120.400 -0.090 0.000 3.032 85 D HA 0.145 4.785 4.640 0.000 0.000 0.241 85 D C 0.178 176.417 176.300 -0.101 0.000 1.196 85 D CA 0.209 54.208 54.000 -0.001 0.000 0.927 85 D CB -0.024 40.928 40.800 0.253 0.000 1.129 85 D HN 0.257 nan 8.370 nan 0.000 0.458 86 R N 0.045 120.438 120.500 -0.178 0.000 3.029 86 R HA 0.354 4.694 4.340 0.000 0.000 0.239 86 R C -0.577 175.668 176.300 -0.091 0.000 1.351 86 R CA -0.879 55.097 56.100 -0.206 0.000 1.052 86 R CB -0.228 29.865 30.300 -0.345 0.000 1.354 86 R HN 0.112 nan 8.270 nan 0.000 0.499 87 D N 1.846 122.224 120.400 -0.037 0.000 2.383 87 D HA 0.103 4.743 4.640 0.000 0.000 0.252 87 D C -1.348 175.010 176.300 0.097 0.000 1.166 87 D CA -1.378 52.647 54.000 0.042 0.000 0.879 87 D CB 1.046 41.887 40.800 0.069 0.000 1.164 87 D HN 0.061 nan 8.370 nan 0.000 0.462 88 P HA -0.081 nan 4.420 nan 0.000 0.222 88 P C 0.915 178.420 177.300 0.341 0.000 1.153 88 P CA 0.615 63.872 63.100 0.262 0.000 0.798 88 P CB 0.446 32.298 31.700 0.254 0.000 0.796 89 E N 0.394 120.743 120.200 0.248 0.000 2.046 89 E HA -0.080 4.270 4.350 0.000 0.000 0.190 89 E C 1.924 178.654 176.600 0.215 0.000 0.982 89 E CA 0.900 57.452 56.400 0.253 0.000 0.800 89 E CB -1.056 28.785 29.700 0.236 0.000 0.756 89 E HN -0.091 nan 8.360 nan 0.000 0.449 90 V N 0.813 120.838 119.914 0.186 0.000 2.667 90 V HA -0.136 3.984 4.120 0.000 0.000 0.252 90 V C 1.995 178.138 176.094 0.082 0.000 1.065 90 V CA 1.447 63.844 62.300 0.161 0.000 1.083 90 V CB -0.609 31.318 31.823 0.174 0.000 0.692 90 V HN 0.289 nan 8.190 nan 0.000 0.468 91 F N 1.238 121.120 119.950 -0.113 0.000 2.234 91 F HA -0.112 4.415 4.527 0.000 0.000 0.299 91 F C 2.521 178.046 175.800 -0.460 0.000 1.087 91 F CA 1.642 59.409 58.000 -0.389 0.000 1.340 91 F CB -0.216 38.468 39.000 -0.526 0.000 1.031 91 F HN -0.058 nan 8.300 nan 0.000 0.500 92 R N -0.525 119.859 120.500 -0.194 0.000 2.096 92 R HA -0.188 4.152 4.340 0.000 0.000 0.235 92 R C 2.176 178.409 176.300 -0.112 0.000 1.127 92 R CA 1.878 57.917 56.100 -0.102 0.000 0.968 92 R CB -0.920 29.511 30.300 0.219 0.000 0.861 92 R HN 0.416 nan 8.270 nan 0.000 0.440 93 C N -0.551 118.713 119.300 -0.060 0.000 2.457 93 C HA 0.007 4.468 4.460 0.000 0.000 0.278 93 C C 2.613 177.557 174.990 -0.078 0.000 1.309 93 C CA 0.212 59.234 59.018 0.007 0.000 1.735 93 C CB -0.459 27.358 27.740 0.128 0.000 1.992 93 C HN 0.322 nan 8.230 nan 0.000 0.493 94 V N 0.696 120.446 119.914 -0.273 0.000 2.358 94 V HA -0.161 3.959 4.120 0.000 0.000 0.246 94 V C 2.337 178.252 176.094 -0.299 0.000 1.047 94 V CA 1.705 63.786 62.300 -0.365 0.000 1.035 94 V CB -0.609 30.810 31.823 -0.673 0.000 0.658 94 V HN 0.475 nan 8.190 nan 0.000 0.452 95 L N 0.603 121.466 121.223 -0.599 0.000 2.056 95 L HA -0.073 4.268 4.340 0.000 0.000 0.207 95 L C 1.993 178.832 176.870 -0.053 0.000 1.078 95 L CA 1.862 56.454 54.840 -0.413 0.000 0.749 95 L CB -0.901 40.763 42.059 -0.657 0.000 0.901 95 L HN 0.296 nan 8.230 nan 0.000 0.433 96 N N -1.248 117.433 118.700 -0.032 0.000 2.443 96 N HA -0.202 4.538 4.740 0.000 0.000 0.184 96 N C 1.510 177.094 175.510 0.124 0.000 1.037 96 N CA 1.026 54.118 53.050 0.070 0.000 0.896 96 N CB -0.380 38.160 38.487 0.088 0.000 0.959 96 N HN 0.448 nan 8.380 nan 0.000 0.442 97 F N 0.008 119.916 119.950 -0.070 0.000 2.186 97 F HA -0.090 4.437 4.527 0.000 0.000 0.299 97 F C 1.404 177.105 175.800 -0.166 0.000 1.090 97 F CA 1.163 59.048 58.000 -0.191 0.000 1.307 97 F CB -0.486 38.271 39.000 -0.405 0.000 1.019 97 F HN 0.034 nan 8.300 nan 0.000 0.489 98 Y N 0.169 120.297 120.300 -0.287 0.000 2.439 98 Y HA -0.035 4.515 4.550 0.000 0.000 0.292 98 Y C 2.474 178.319 175.900 -0.091 0.000 1.130 98 Y CA 1.226 59.203 58.100 -0.204 0.000 1.254 98 Y CB -0.321 38.082 38.460 -0.094 0.000 1.000 98 Y HN -0.015 nan 8.280 nan 0.000 0.554 99 R N -0.748 119.803 120.500 0.084 0.000 2.055 99 R HA -0.052 4.288 4.340 0.000 0.000 0.221 99 R C 2.447 178.778 176.300 0.052 0.000 1.154 99 R CA 1.777 57.927 56.100 0.083 0.000 0.975 99 R CB -0.760 29.599 30.300 0.097 0.000 0.869 99 R HN 0.327 nan 8.270 nan 0.000 0.437 100 T N -2.981 111.609 114.554 0.059 0.000 2.896 100 T HA 0.126 4.476 4.350 0.000 0.000 0.263 100 T C 1.627 176.347 174.700 0.034 0.000 1.050 100 T CA 1.091 63.236 62.100 0.075 0.000 1.140 100 T CB 0.248 69.213 68.868 0.161 0.000 0.877 100 T HN 0.458 nan 8.240 nan 0.000 0.457 101 G N 1.728 110.512 108.800 -0.026 0.000 2.238 101 G HA2 -0.155 3.805 3.960 0.000 0.000 0.217 101 G HA3 -0.155 3.805 3.960 0.000 0.000 0.217 101 G C 0.026 174.942 174.900 0.026 0.000 0.996 101 G CA 0.010 45.084 45.100 -0.044 0.000 0.632 101 G HN 0.882 nan 8.290 nan 0.000 0.503 102 K N 0.566 121.002 120.400 0.061 0.000 2.221 102 K HA 0.765 5.085 4.320 0.000 0.000 0.258 102 K C -0.894 175.705 176.600 -0.002 0.000 0.944 102 K CA -1.195 55.097 56.287 0.008 0.000 0.823 102 K CB 2.926 35.327 32.500 -0.165 0.000 1.113 102 K HN 0.384 nan 8.250 nan 0.000 0.431 103 L N 3.842 125.034 121.223 -0.052 0.000 2.278 103 L HA 0.205 4.545 4.340 0.000 0.000 0.287 103 L C -0.522 176.223 176.870 -0.208 0.000 1.072 103 L CA 0.130 54.872 54.840 -0.164 0.000 0.819 103 L CB 0.007 41.779 42.059 -0.478 0.000 1.176 103 L HN 0.511 nan 8.230 nan 0.000 0.435 104 H N 4.396 123.497 119.070 0.053 0.000 2.458 104 H HA 0.172 4.728 4.556 0.000 0.000 0.330 104 H C -1.356 174.002 175.328 0.050 0.000 1.111 104 H CA -0.344 55.733 56.048 0.048 0.000 1.245 104 H CB 1.449 31.229 29.762 0.029 0.000 1.456 104 H HN 0.601 nan 8.280 nan 0.000 0.488 105 Y N 5.285 125.541 120.300 -0.073 0.000 2.353 105 Y HA 0.249 4.799 4.550 0.000 0.000 0.340 105 Y C -2.319 173.394 175.900 -0.312 0.000 0.972 105 Y CA -2.646 55.205 58.100 -0.414 0.000 1.157 105 Y CB 0.928 39.132 38.460 -0.427 0.000 1.157 105 Y HN 0.398 nan 8.280 nan 0.000 0.495 106 P HA 0.163 nan 4.420 nan 0.000 0.276 106 P C 0.289 176.841 177.300 -1.247 0.000 1.243 106 P CA -0.104 62.425 63.100 -0.950 0.000 0.768 106 P CB 1.216 32.256 31.700 -1.099 0.000 0.856 107 R N 2.677 122.788 120.500 -0.648 0.000 2.193 107 R HA -0.164 4.176 4.340 0.000 0.000 0.229 107 R C 1.512 177.655 176.300 -0.262 0.000 1.110 107 R CA 1.498 57.384 56.100 -0.356 0.000 0.988 107 R CB -0.256 29.995 30.300 -0.081 0.000 0.871 107 R HN 0.620 nan 8.270 nan 0.000 0.458 108 Y N -1.176 118.992 120.300 -0.219 0.000 2.476 108 Y HA 0.304 4.854 4.550 0.000 0.000 0.283 108 Y C 0.406 176.242 175.900 -0.106 0.000 1.109 108 Y CA -0.667 57.361 58.100 -0.121 0.000 1.246 108 Y CB -0.191 38.220 38.460 -0.082 0.000 1.068 108 Y HN -0.229 nan 8.280 nan 0.000 0.552 109 E N 1.108 121.002 120.200 -0.510 0.000 2.390 109 E HA 0.039 4.390 4.350 0.000 0.000 0.261 109 E C -0.404 176.168 176.600 -0.046 0.000 1.076 109 E CA -0.398 55.866 56.400 -0.226 0.000 0.905 109 E CB 1.438 30.945 29.700 -0.322 0.000 0.984 109 E HN 0.382 nan 8.360 nan 0.000 0.427 110 C N 4.426 123.771 119.300 0.076 0.000 2.601 110 C HA 0.102 4.562 4.460 0.000 0.000 0.409 110 C C 2.394 177.516 174.990 0.219 0.000 1.293 110 C CA -0.850 58.243 59.018 0.125 0.000 2.101 110 C CB -0.989 26.809 27.740 0.097 0.000 2.639 110 C HN 0.686 nan 8.230 nan 0.000 0.592 111 I N 4.035 124.722 120.570 0.195 0.000 2.208 111 I HA -0.072 4.098 4.170 0.000 0.000 0.245 111 I C 2.155 178.390 176.117 0.196 0.000 1.097 111 I CA 1.920 63.331 61.300 0.184 0.000 1.363 111 I CB -2.160 35.810 38.000 -0.050 0.000 1.051 111 I HN 0.733 nan 8.210 nan 0.000 0.413 112 S N 0.986 116.755 115.700 0.116 0.000 2.368 112 S HA 0.034 4.504 4.470 0.000 0.000 0.224 112 S C 2.253 176.920 174.600 0.111 0.000 1.029 112 S CA 1.377 59.632 58.200 0.090 0.000 0.988 112 S CB -0.346 62.884 63.200 0.051 0.000 0.838 112 S HN 0.673 nan 8.310 nan 0.000 0.462 113 A N -0.068 122.830 122.820 0.129 0.000 1.902 113 A HA -0.092 4.228 4.320 0.000 0.000 0.217 113 A C 2.005 179.691 177.584 0.170 0.000 1.181 113 A CA 1.720 53.832 52.037 0.124 0.000 0.623 113 A CB -1.042 18.031 19.000 0.122 0.000 0.818 113 A HN 0.731 nan 8.150 nan 0.000 0.443 114 Y N 0.890 121.258 120.300 0.114 0.000 2.220 114 Y HA -0.150 4.401 4.550 0.001 0.000 0.291 114 Y C 1.786 177.755 175.900 0.114 0.000 1.129 114 Y CA 1.826 60.011 58.100 0.142 0.000 1.161 114 Y CB -0.106 38.524 38.460 0.284 0.000 0.997 114 Y HN 0.330 nan 8.280 nan 0.000 0.522 115 D N 0.051 120.538 120.400 0.146 0.000 2.144 115 D HA -0.146 4.495 4.640 0.000 0.000 0.200 115 D C 1.595 177.880 176.300 -0.025 0.000 0.978 115 D CA 1.576 55.598 54.000 0.037 0.000 0.833 115 D CB -0.312 40.556 40.800 0.114 0.000 0.961 115 D HN 0.417 nan 8.370 nan 0.000 0.470 116 D N 0.446 120.851 120.400 0.008 0.000 2.144 116 D HA -0.104 4.536 4.640 0.000 0.000 0.199 116 D C 1.960 178.247 176.300 -0.021 0.000 0.984 116 D CA 0.784 54.784 54.000 0.000 0.000 0.834 116 D CB 0.027 40.832 40.800 0.010 0.000 0.955 116 D HN 0.149 nan 8.370 nan 0.000 0.465 117 E N 0.079 120.255 120.200 -0.040 0.000 2.107 117 E HA -0.045 4.305 4.350 0.000 0.000 0.191 117 E C 2.384 178.998 176.600 0.023 0.000 0.982 117 E CA 0.233 56.620 56.400 -0.021 0.000 0.809 117 E CB -0.171 29.559 29.700 0.049 0.000 0.756 117 E HN 0.366 nan 8.360 nan 0.000 0.459 118 L N 0.449 121.598 121.223 -0.124 0.000 2.093 118 L HA -0.110 4.231 4.340 0.000 0.000 0.208 118 L C 2.444 179.267 176.870 -0.078 0.000 1.085 118 L CA 1.021 55.766 54.840 -0.158 0.000 0.755 118 L CB -0.434 41.410 42.059 -0.359 0.000 0.904 118 L HN 0.056 nan 8.230 nan 0.000 0.435 119 A N -0.557 122.228 122.820 -0.058 0.000 1.968 119 A HA -0.219 4.101 4.320 0.000 0.000 0.217 119 A C 2.119 179.686 177.584 -0.028 0.000 1.169 119 A CA 0.985 53.001 52.037 -0.036 0.000 0.638 119 A CB -0.615 18.377 19.000 -0.015 0.000 0.812 119 A HN 0.404 nan 8.150 nan 0.000 0.446 120 F N -0.755 119.073 119.950 -0.205 0.000 2.146 120 F HA -0.121 4.407 4.527 0.001 0.000 0.298 120 F C 1.634 177.226 175.800 -0.346 0.000 1.096 120 F CA 1.447 59.253 58.000 -0.323 0.000 1.275 120 F CB -0.064 38.615 39.000 -0.535 0.000 1.008 120 F HN 0.283 nan 8.300 nan 0.000 0.480 121 Y N 0.553 120.843 120.300 -0.016 0.000 2.490 121 Y HA 0.301 4.851 4.550 0.000 0.000 0.281 121 Y C 1.690 177.529 175.900 -0.101 0.000 1.174 121 Y CA 0.113 58.151 58.100 -0.104 0.000 1.295 121 Y CB -0.378 38.061 38.460 -0.034 0.000 1.062 121 Y HN 0.192 nan 8.280 nan 0.000 0.522 122 G N 1.114 109.904 108.800 -0.018 0.000 2.198 122 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 122 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 122 G C -0.179 174.691 174.900 -0.051 0.000 1.042 122 G CA 0.054 45.135 45.100 -0.032 0.000 0.791 122 G HN 0.361 nan 8.290 nan 0.000 0.502 123 I N 0.349 120.855 120.570 -0.108 0.000 2.339 123 I HA 0.424 4.594 4.170 0.000 0.000 0.290 123 I C 0.807 176.776 176.117 -0.248 0.000 0.994 123 I CA -0.989 60.164 61.300 -0.244 0.000 1.191 123 I CB 1.395 39.139 38.000 -0.427 0.000 1.343 123 I HN -0.035 nan 8.210 nan 0.000 0.458 124 L N 8.219 129.304 121.223 -0.230 0.000 2.397 124 L HA 0.236 4.577 4.340 0.000 0.000 0.271 124 L C -1.438 175.288 176.870 -0.240 0.000 1.148 124 L CA -1.266 53.465 54.840 -0.182 0.000 0.825 124 L CB 0.585 42.571 42.059 -0.122 0.000 1.117 124 L HN 0.409 nan 8.230 nan 0.000 0.456 125 P HA -0.073 nan 4.420 nan 0.000 0.234 125 P C 0.644 177.824 177.300 -0.200 0.000 1.167 125 P CA 0.517 63.463 63.100 -0.257 0.000 0.763 125 P CB 0.272 31.881 31.700 -0.153 0.000 0.835 126 E N -0.662 119.461 120.200 -0.128 0.000 2.418 126 E HA -0.057 4.293 4.350 0.000 0.000 0.197 126 E C 1.571 178.089 176.600 -0.137 0.000 1.026 126 E CA 0.612 56.957 56.400 -0.091 0.000 0.862 126 E CB -0.582 29.078 29.700 -0.066 0.000 0.799 126 E HN 0.236 nan 8.360 nan 0.000 0.518 127 I N 0.355 120.804 120.570 -0.201 0.000 3.226 127 I HA 0.012 4.183 4.170 0.000 0.000 0.277 127 I C 0.653 176.640 176.117 -0.217 0.000 1.243 127 I CA 0.141 61.313 61.300 -0.214 0.000 1.459 127 I CB -0.734 37.064 38.000 -0.337 0.000 1.093 127 I HN 0.033 nan 8.210 nan 0.000 0.453 128 I N 2.373 122.803 120.570 -0.232 0.000 2.828 128 I HA -0.049 4.121 4.170 0.000 0.000 0.292 128 I C 1.438 177.492 176.117 -0.106 0.000 1.206 128 I CA 0.197 61.384 61.300 -0.189 0.000 1.420 128 I CB -0.061 37.803 38.000 -0.227 0.000 1.368 128 I HN 0.119 nan 8.210 nan 0.000 0.556 129 G N 4.543 113.266 108.800 -0.129 0.000 2.690 129 G HA2 -0.062 3.899 3.960 0.000 0.000 0.239 129 G HA3 -0.062 3.899 3.960 0.000 0.000 0.239 129 G C 0.562 175.457 174.900 -0.009 0.000 1.233 129 G CA -0.446 44.597 45.100 -0.096 0.000 0.847 129 G HN 0.711 nan 8.290 nan 0.000 0.588 130 D N -0.333 120.062 120.400 -0.008 0.000 2.310 130 D HA -0.138 4.502 4.640 0.000 0.000 0.212 130 D C 2.543 178.898 176.300 0.092 0.000 0.965 130 D CA 1.301 55.331 54.000 0.050 0.000 0.879 130 D CB -0.320 40.482 40.800 0.004 0.000 0.921 130 D HN 0.475 nan 8.370 nan 0.000 0.510 131 C N 0.016 119.356 119.300 0.067 0.000 2.419 131 C HA -0.003 4.457 4.460 0.000 0.000 0.281 131 C C 1.999 177.060 174.990 0.118 0.000 1.336 131 C CA 0.259 59.333 59.018 0.094 0.000 1.770 131 C CB -1.338 26.474 27.740 0.120 0.000 1.929 131 C HN 0.511 nan 8.230 nan 0.000 0.509 132 C N -3.367 116.008 119.300 0.126 0.000 3.680 132 C HA 0.384 4.845 4.460 0.000 0.000 0.301 132 C C 1.286 176.367 174.990 0.152 0.000 2.566 132 C CA -0.497 58.606 59.018 0.142 0.000 1.614 132 C CB -2.213 25.630 27.740 0.172 0.000 3.388 132 C HN 0.556 nan 8.230 nan 0.000 0.384 133 Y N 2.923 123.242 120.300 0.031 0.000 2.242 133 Y HA -0.038 4.513 4.550 0.000 0.000 0.291 133 Y C 2.316 178.253 175.900 0.061 0.000 1.137 133 Y CA 2.508 60.631 58.100 0.039 0.000 1.181 133 Y CB -0.062 38.403 38.460 0.007 0.000 0.989 133 Y HN 0.465 nan 8.280 nan 0.000 0.527 134 E N 0.626 120.812 120.200 -0.023 0.000 2.058 134 E HA -0.276 4.074 4.350 0.000 0.000 0.194 134 E C 2.107 178.638 176.600 -0.116 0.000 0.997 134 E CA 1.855 58.192 56.400 -0.106 0.000 0.801 134 E CB -0.333 29.374 29.700 0.012 0.000 0.746 134 E HN 0.508 nan 8.360 nan 0.000 0.450 135 E N -1.094 119.095 120.200 -0.017 0.000 2.150 135 E HA -0.182 4.168 4.350 0.000 0.000 0.193 135 E C 1.812 178.372 176.600 -0.066 0.000 0.985 135 E CA 1.180 57.594 56.400 0.023 0.000 0.814 135 E CB -0.488 29.299 29.700 0.144 0.000 0.752 135 E HN 0.516 nan 8.360 nan 0.000 0.466 136 Y N 0.604 120.721 120.300 -0.306 0.000 2.184 136 Y HA -0.074 4.476 4.550 0.001 0.000 0.290 136 Y C 2.092 177.721 175.900 -0.452 0.000 1.129 136 Y CA 1.992 59.733 58.100 -0.598 0.000 1.144 136 Y CB -0.241 37.915 38.460 -0.507 0.000 0.995 136 Y HN -0.074 nan 8.280 nan 0.000 0.513 137 K N 0.531 120.641 120.400 -0.484 0.000 2.057 137 K HA -0.166 4.154 4.320 0.000 0.000 0.207 137 K C 1.650 178.019 176.600 -0.384 0.000 1.049 137 K CA 2.106 58.090 56.287 -0.504 0.000 0.931 137 K CB -0.389 31.787 32.500 -0.540 0.000 0.714 137 K HN 0.325 nan 8.250 nan 0.000 0.440 138 D N -0.334 119.893 120.400 -0.289 0.000 2.144 138 D HA -0.095 4.545 4.640 0.000 0.000 0.200 138 D C 1.781 177.970 176.300 -0.183 0.000 0.978 138 D CA 1.007 54.892 54.000 -0.191 0.000 0.833 138 D CB 0.000 40.725 40.800 -0.125 0.000 0.961 138 D HN 0.180 nan 8.370 nan 0.000 0.470 139 R N 0.229 120.597 120.500 -0.221 0.000 2.236 139 R HA 0.062 4.403 4.340 0.000 0.000 0.208 139 R C 1.453 177.608 176.300 -0.243 0.000 1.036 139 R CA 0.292 56.288 56.100 -0.175 0.000 1.001 139 R CB 0.161 30.409 30.300 -0.086 0.000 0.896 139 R HN -0.016 nan 8.270 nan 0.000 0.464 140 K N 0.980 121.146 120.400 -0.390 0.000 2.627 140 K HA 0.014 4.334 4.320 0.000 0.000 0.212 140 K C -0.682 175.779 176.600 -0.232 0.000 1.041 140 K CA 0.004 56.071 56.287 -0.366 0.000 1.205 140 K CB 0.021 32.164 32.500 -0.594 0.000 0.936 140 K HN -0.060 nan 8.250 nan 0.000 0.489 141 R N 0.000 120.395 120.500 -0.175 0.000 2.786 141 R HA 0.000 4.340 4.340 0.000 0.000 0.208 141 R CA 0.000 56.028 56.100 -0.121 0.000 0.921 141 R CB 0.000 30.245 30.300 -0.091 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535