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 2b2v_1_A DATA FIRST_RESID 12 DATA SEQUENCE EFETIERFMD CRIGRKGATG ATTTIYAVEA DGDPNAGFEK NKEPGEIQYL DATA SEQUENCE IKWKGWSHIH NTWETEETLK QQNVRGMKKL DNYKKKDQET KRWLKNASPE DATA SEQUENCE DVEYYNCQQE LTDDLHKQYQ IVGRIIAHSN QKSAAGYPDY YCKWQGLPYS DATA SEQUENCE ECSWEDGALI SKKFQACIDE YFSRK 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 12 E HA 0.000 nan 4.350 nan 0.000 0.291 12 E C 0.000 176.437 176.600 -0.271 0.000 1.382 12 E CA 0.000 56.299 56.400 -0.168 0.000 0.976 12 E CB 0.000 29.520 29.700 -0.300 0.000 0.812 13 F N 0.297 120.250 119.950 0.004 0.000 2.611 13 F HA 0.817 5.253 4.527 -0.151 0.000 0.374 13 F C 1.006 176.809 175.800 0.004 0.000 1.110 13 F CA -1.562 56.434 58.000 -0.007 0.000 1.090 13 F CB 0.846 39.837 39.000 -0.014 0.000 1.388 13 F HN 0.338 nan 8.300 nan 0.000 0.501 14 E N 0.225 120.546 120.200 0.203 0.000 2.369 14 E HA 0.370 4.629 4.350 -0.151 0.000 0.255 14 E C -0.905 175.802 176.600 0.178 0.000 1.172 14 E CA -0.104 56.353 56.400 0.094 0.000 0.932 14 E CB 1.219 30.778 29.700 -0.235 0.000 1.040 14 E HN 0.509 nan 8.360 nan 0.000 0.454 15 T N 1.178 115.898 114.554 0.276 0.000 2.921 15 T HA 0.295 4.554 4.350 -0.151 0.000 0.297 15 T C 0.123 174.980 174.700 0.261 0.000 1.013 15 T CA -0.760 61.483 62.100 0.238 0.000 0.990 15 T CB 0.861 69.820 68.868 0.153 0.000 1.023 15 T HN 0.179 nan 8.240 nan 0.000 0.447 16 I N 3.092 123.702 120.570 0.066 0.000 2.662 16 I HA 0.091 4.171 4.170 -0.151 0.000 0.285 16 I C 1.414 177.418 176.117 -0.189 0.000 1.161 16 I CA 0.386 61.530 61.300 -0.259 0.000 1.415 16 I CB 0.263 38.011 38.000 -0.420 0.000 1.385 16 I HN 0.894 nan 8.210 nan 0.000 0.552 17 E N 6.071 126.122 120.200 -0.248 0.000 2.132 17 E HA 0.131 4.391 4.350 -0.151 0.000 0.193 17 E C 0.449 176.925 176.600 -0.207 0.000 0.951 17 E CA 0.273 56.576 56.400 -0.162 0.000 0.843 17 E CB 0.803 30.433 29.700 -0.117 0.000 0.807 17 E HN 0.468 nan 8.360 nan 0.000 0.467 18 R N -0.084 120.203 120.500 -0.353 0.000 2.535 18 R HA 0.205 4.455 4.340 -0.151 0.000 0.274 18 R C -1.695 174.311 176.300 -0.489 0.000 1.090 18 R CA -0.536 55.395 56.100 -0.283 0.000 0.930 18 R CB 1.033 31.247 30.300 -0.144 0.000 1.223 18 R HN -0.035 nan 8.270 nan 0.000 0.441 19 F N 4.466 124.190 119.950 -0.377 0.000 2.466 19 F HA 0.110 4.544 4.527 -0.154 0.000 0.363 19 F C 1.717 177.272 175.800 -0.408 0.000 1.109 19 F CA -0.157 57.517 58.000 -0.542 0.000 1.161 19 F CB 0.771 39.202 39.000 -0.947 0.000 1.117 19 F HN 0.334 nan 8.300 nan 0.000 0.539 20 M N 0.446 119.889 119.600 -0.261 0.000 2.435 20 M HA 0.122 4.511 4.480 -0.151 0.000 0.265 20 M C 0.081 176.329 176.300 -0.087 0.000 1.104 20 M CA 0.821 55.984 55.300 -0.228 0.000 1.140 20 M CB -0.615 31.793 32.600 -0.319 0.000 1.372 20 M HN 0.454 nan 8.290 nan 0.000 0.456 21 D N -1.992 118.365 120.400 -0.072 0.000 2.725 21 D HA 0.291 4.841 4.640 -0.151 0.000 0.292 21 D C -1.844 174.628 176.300 0.286 0.000 1.288 21 D CA -0.390 53.681 54.000 0.119 0.000 0.784 21 D CB 2.140 42.999 40.800 0.099 0.000 1.308 21 D HN 0.079 nan 8.370 nan 0.000 0.429 22 C N 1.678 121.233 119.300 0.425 0.000 2.701 22 C HA 0.911 5.281 4.460 -0.151 0.000 0.336 22 C C -1.101 174.063 174.990 0.290 0.000 1.123 22 C CA -0.287 58.980 59.018 0.414 0.000 1.326 22 C CB 0.535 28.542 27.740 0.446 0.000 1.833 22 C HN 0.699 nan 8.230 nan 0.000 0.473 23 R N 4.542 125.117 120.500 0.125 0.000 2.766 23 R HA 0.750 5.000 4.340 -0.151 0.000 0.270 23 R C -1.976 174.238 176.300 -0.144 0.000 1.035 23 R CA -0.827 55.238 56.100 -0.059 0.000 0.911 23 R CB 1.033 31.158 30.300 -0.292 0.000 1.243 23 R HN 0.616 nan 8.270 nan 0.000 0.460 24 I N 0.831 121.333 120.570 -0.113 0.000 2.378 24 I HA 0.606 4.686 4.170 -0.151 0.000 0.291 24 I C 0.002 175.999 176.117 -0.200 0.000 0.992 24 I CA -0.563 60.673 61.300 -0.106 0.000 1.154 24 I CB 2.051 40.074 38.000 0.038 0.000 1.315 24 I HN 0.903 nan 8.210 nan 0.000 0.448 25 G N 4.667 113.156 108.800 -0.518 0.000 2.788 25 G HA2 0.457 4.327 3.960 -0.151 0.000 0.293 25 G HA3 0.457 4.327 3.960 -0.151 0.000 0.293 25 G C -1.069 173.007 174.900 -1.374 0.000 1.392 25 G CA -0.975 43.412 45.100 -1.189 0.000 0.810 25 G HN 0.454 nan 8.290 nan 0.000 0.508 26 R N 0.606 120.190 120.500 -1.526 0.000 2.500 26 R HA -0.002 4.248 4.340 -0.151 0.000 0.281 26 R C 0.316 176.383 176.300 -0.389 0.000 0.953 26 R CA 0.545 56.214 56.100 -0.718 0.000 1.108 26 R CB 0.256 30.343 30.300 -0.355 0.000 0.901 26 R HN 0.356 nan 8.270 nan 0.000 0.410 27 K N 1.304 121.573 120.400 -0.218 0.000 2.485 27 K HA -0.054 4.176 4.320 -0.151 0.000 0.277 27 K C 1.137 177.672 176.600 -0.110 0.000 0.990 27 K CA 0.987 57.196 56.287 -0.131 0.000 0.994 27 K CB 0.498 32.959 32.500 -0.065 0.000 0.906 27 K HN 0.906 nan 8.250 nan 0.000 0.488 28 G N 1.259 110.009 108.800 -0.083 0.000 2.267 28 G HA2 -0.349 3.520 3.960 -0.151 0.000 0.257 28 G HA3 -0.349 3.520 3.960 -0.151 0.000 0.257 28 G C 0.309 175.166 174.900 -0.071 0.000 0.998 28 G CA 0.216 45.281 45.100 -0.060 0.000 0.620 28 G HN 0.781 nan 8.290 nan 0.000 0.529 29 A N 1.280 124.026 122.820 -0.124 0.000 2.990 29 A HA 0.648 4.877 4.320 -0.151 0.000 0.282 29 A C 0.803 178.338 177.584 -0.081 0.000 1.688 29 A CA 1.482 53.442 52.037 -0.128 0.000 1.391 29 A CB -0.665 18.204 19.000 -0.219 0.000 1.112 29 A HN 1.877 nan 8.150 nan 0.000 0.588 30 T N -1.931 112.617 114.554 -0.011 0.000 2.889 30 T HA 0.808 5.068 4.350 -0.151 0.000 0.315 30 T C 0.099 174.832 174.700 0.055 0.000 1.291 30 T CA 0.134 62.270 62.100 0.059 0.000 1.028 30 T CB 1.298 70.198 68.868 0.053 0.000 1.235 30 T HN 2.274 nan 8.240 nan 0.000 0.491 31 G N 0.726 109.577 108.800 0.084 0.000 2.512 31 G HA2 0.327 4.197 3.960 -0.151 0.000 0.210 31 G HA3 0.327 4.197 3.960 -0.151 0.000 0.210 31 G C 0.928 175.828 174.900 0.000 0.000 1.295 31 G CA 0.316 45.438 45.100 0.035 0.000 0.934 31 G HN 1.795 nan 8.290 nan 0.000 0.554 32 A N -1.048 121.745 122.820 -0.043 0.000 1.917 32 A HA 0.033 4.262 4.320 -0.151 0.000 0.219 32 A C 2.814 180.355 177.584 -0.072 0.000 1.182 32 A CA 3.964 55.956 52.037 -0.075 0.000 0.633 32 A CB -1.544 17.419 19.000 -0.060 0.000 0.819 32 A HN 2.545 nan 8.150 nan 0.000 0.448 33 T N -2.089 112.443 114.554 -0.037 0.000 2.969 33 T HA -0.139 4.121 4.350 -0.151 0.000 0.271 33 T C 1.278 175.961 174.700 -0.029 0.000 1.127 33 T CA 1.965 64.046 62.100 -0.030 0.000 1.102 33 T CB -1.111 67.748 68.868 -0.015 0.000 0.855 33 T HN 0.730 nan 8.240 nan 0.000 0.536 34 T N -0.123 114.427 114.554 -0.008 0.000 3.176 34 T HA 0.272 4.531 4.350 -0.151 0.000 0.263 34 T C 0.624 175.349 174.700 0.042 0.000 1.021 34 T CA -0.171 61.971 62.100 0.070 0.000 0.905 34 T CB -0.454 68.540 68.868 0.209 0.000 1.057 34 T HN 0.586 nan 8.240 nan 0.000 0.558 35 T N 0.061 114.540 114.554 -0.125 0.000 2.874 35 T HA 0.498 4.758 4.350 -0.151 0.000 0.281 35 T C 1.471 176.057 174.700 -0.190 0.000 0.994 35 T CA -0.819 61.135 62.100 -0.243 0.000 1.015 35 T CB 0.762 69.249 68.868 -0.636 0.000 1.028 35 T HN 0.063 nan 8.240 nan 0.000 0.523 36 I N -0.172 120.338 120.570 -0.100 0.000 2.286 36 I HA -0.073 4.006 4.170 -0.151 0.000 0.248 36 I C 2.332 178.480 176.117 0.051 0.000 1.115 36 I CA 1.095 62.407 61.300 0.020 0.000 1.392 36 I CB -1.524 36.534 38.000 0.096 0.000 1.065 36 I HN 0.846 nan 8.210 nan 0.000 0.418 37 Y N 1.248 121.593 120.300 0.076 0.000 2.184 37 Y HA 0.203 4.664 4.550 -0.148 0.000 0.290 37 Y C 2.597 178.536 175.900 0.065 0.000 1.129 37 Y CA 0.629 58.774 58.100 0.074 0.000 1.144 37 Y CB -1.478 37.043 38.460 0.103 0.000 0.995 37 Y HN 0.024 nan 8.280 nan 0.000 0.513 38 A N 0.711 123.422 122.820 -0.182 0.000 2.024 38 A HA -0.124 4.105 4.320 -0.151 0.000 0.220 38 A C 2.282 179.858 177.584 -0.013 0.000 1.164 38 A CA 2.118 54.114 52.037 -0.068 0.000 0.643 38 A CB -1.186 17.719 19.000 -0.159 0.000 0.806 38 A HN 0.422 nan 8.150 nan 0.000 0.451 39 V N -0.858 119.045 119.914 -0.020 0.000 2.725 39 V HA -0.107 3.923 4.120 -0.151 0.000 0.247 39 V C 2.244 178.352 176.094 0.024 0.000 1.058 39 V CA 1.733 64.036 62.300 0.005 0.000 1.080 39 V CB -0.321 31.509 31.823 0.011 0.000 0.713 39 V HN 0.629 nan 8.190 nan 0.000 0.465 40 E N 0.528 120.751 120.200 0.038 0.000 2.106 40 E HA -0.125 4.134 4.350 -0.151 0.000 0.192 40 E C 2.218 178.842 176.600 0.039 0.000 0.984 40 E CA 1.304 57.726 56.400 0.038 0.000 0.806 40 E CB -0.268 29.458 29.700 0.043 0.000 0.750 40 E HN 0.577 nan 8.360 nan 0.000 0.458 41 A N 0.641 123.495 122.820 0.056 0.000 2.016 41 A HA -0.125 4.105 4.320 -0.151 0.000 0.217 41 A C 1.231 178.840 177.584 0.042 0.000 1.162 41 A CA 1.449 53.520 52.037 0.057 0.000 0.662 41 A CB 0.234 19.284 19.000 0.084 0.000 0.812 41 A HN 0.093 nan 8.150 nan 0.000 0.450 42 D N -3.066 117.354 120.400 0.033 0.000 2.266 42 D HA 0.334 4.884 4.640 -0.151 0.000 0.304 42 D C 0.768 177.078 176.300 0.017 0.000 1.080 42 D CA 1.145 55.160 54.000 0.025 0.000 0.850 42 D CB 0.850 41.666 40.800 0.025 0.000 1.515 42 D HN 0.649 nan 8.370 nan 0.000 0.531 43 G N 1.348 110.157 108.800 0.014 0.000 2.570 43 G HA2 -0.103 3.766 3.960 -0.151 0.000 0.686 43 G HA3 -0.103 3.766 3.960 -0.151 0.000 0.686 43 G C -1.364 173.539 174.900 0.004 0.000 1.257 43 G CA -0.761 44.345 45.100 0.010 0.000 0.846 43 G HN -0.028 nan 8.290 nan 0.000 0.627 44 D N 1.304 121.705 120.400 0.001 0.000 2.325 44 D HA 0.444 4.993 4.640 -0.151 0.000 0.251 44 D C -0.263 176.023 176.300 -0.023 0.000 1.196 44 D CA -1.873 52.121 54.000 -0.010 0.000 0.866 44 D CB 1.537 42.331 40.800 -0.010 0.000 1.101 44 D HN 0.068 nan 8.370 nan 0.000 0.476 45 P HA -0.157 nan 4.420 nan 0.000 0.217 45 P C 0.713 177.969 177.300 -0.074 0.000 1.148 45 P CA 0.719 63.791 63.100 -0.046 0.000 0.828 45 P CB 0.288 31.958 31.700 -0.050 0.000 0.783 46 N N -0.333 118.301 118.700 -0.109 0.000 2.466 46 N HA 0.112 4.762 4.740 -0.151 0.000 0.211 46 N C 1.193 176.687 175.510 -0.027 0.000 1.256 46 N CA 0.325 53.290 53.050 -0.142 0.000 0.840 46 N CB -0.775 37.563 38.487 -0.247 0.000 1.079 46 N HN -0.030 nan 8.380 nan 0.000 0.466 47 A N 0.061 122.876 122.820 -0.008 0.000 2.623 47 A HA -0.211 4.019 4.320 -0.151 0.000 0.245 47 A C 1.250 178.854 177.584 0.034 0.000 1.768 47 A CA 1.885 53.930 52.037 0.014 0.000 1.045 47 A CB -1.411 17.600 19.000 0.019 0.000 0.578 47 A HN 0.422 nan 8.150 nan 0.000 0.475 48 G N -2.372 106.459 108.800 0.052 0.000 3.678 48 G HA2 0.480 4.349 3.960 -0.151 0.000 0.344 48 G HA3 0.480 4.349 3.960 -0.151 0.000 0.344 48 G C -0.607 174.340 174.900 0.078 0.000 1.450 48 G CA -0.142 44.986 45.100 0.046 0.000 1.078 48 G HN 0.595 nan 8.290 nan 0.000 0.474 49 F N 2.921 122.835 119.950 -0.060 0.000 2.335 49 F HA 0.429 4.935 4.527 -0.036 0.000 0.365 49 F C 0.116 175.880 175.800 -0.061 0.000 1.122 49 F CA -1.179 56.781 58.000 -0.066 0.000 1.151 49 F CB 0.856 39.802 39.000 -0.090 0.000 1.282 49 F HN 0.166 nan 8.300 nan 0.000 0.513 50 E N 4.516 124.399 120.200 -0.528 0.000 2.344 50 E HA 0.073 4.333 4.350 -0.151 0.000 0.270 50 E C 1.232 177.220 176.600 -1.020 0.000 1.021 50 E CA 0.341 56.411 56.400 -0.550 0.000 0.887 50 E CB 0.656 30.160 29.700 -0.327 0.000 0.997 50 E HN 0.757 nan 8.360 nan 0.000 0.429 51 K N 2.694 122.697 120.400 -0.661 0.000 2.587 51 K HA -0.214 4.016 4.320 -0.151 0.000 0.196 51 K C 0.547 176.876 176.600 -0.451 0.000 1.046 51 K CA 1.917 57.906 56.287 -0.496 0.000 0.930 51 K CB -0.833 31.553 32.500 -0.190 0.000 0.771 51 K HN 0.427 nan 8.250 nan 0.000 0.492 52 N N -0.269 118.142 118.700 -0.481 0.000 2.351 52 N HA 0.146 4.795 4.740 -0.151 0.000 0.254 52 N C -0.911 174.461 175.510 -0.230 0.000 1.241 52 N CA -0.254 52.639 53.050 -0.263 0.000 0.883 52 N CB 0.981 39.359 38.487 -0.182 0.000 1.202 52 N HN 0.512 nan 8.380 nan 0.000 0.512 53 K N 0.506 120.723 120.400 -0.305 0.000 2.118 53 K HA 0.220 4.450 4.320 -0.151 0.000 0.254 53 K C 0.049 176.657 176.600 0.014 0.000 0.961 53 K CA -0.845 55.390 56.287 -0.086 0.000 0.876 53 K CB 1.715 34.234 32.500 0.032 0.000 1.077 53 K HN 0.127 nan 8.250 nan 0.000 0.440 54 E N 3.295 123.527 120.200 0.053 0.000 3.142 54 E HA -0.113 4.147 4.350 -0.151 0.000 0.276 54 E C -1.847 174.833 176.600 0.133 0.000 0.887 54 E CA -0.913 55.526 56.400 0.065 0.000 0.975 54 E CB 0.159 29.891 29.700 0.053 0.000 0.937 54 E HN 0.184 nan 8.360 nan 0.000 0.516 55 P HA -0.070 nan 4.420 nan 0.000 0.260 55 P C 0.379 177.782 177.300 0.172 0.000 1.172 55 P CA 0.482 63.670 63.100 0.147 0.000 0.760 55 P CB 0.663 32.403 31.700 0.067 0.000 0.773 56 G N 4.174 113.150 108.800 0.293 0.000 2.224 56 G HA2 0.015 3.884 3.960 -0.151 0.000 0.357 56 G HA3 0.015 3.884 3.960 -0.151 0.000 0.357 56 G C -0.216 174.652 174.900 -0.054 0.000 1.436 56 G CA -0.116 44.949 45.100 -0.059 0.000 1.070 56 G HN 0.606 nan 8.290 nan 0.000 0.556 57 E N -1.142 118.981 120.200 -0.128 0.000 2.410 57 E HA 0.402 4.661 4.350 -0.151 0.000 0.269 57 E C -0.260 176.260 176.600 -0.133 0.000 0.937 57 E CA -1.060 55.284 56.400 -0.094 0.000 0.793 57 E CB 2.170 31.818 29.700 -0.087 0.000 1.314 57 E HN 0.457 nan 8.360 nan 0.000 0.447 58 I N -0.021 120.471 120.570 -0.131 0.000 2.533 58 I HA 0.150 4.229 4.170 -0.151 0.000 0.284 58 I C -0.820 175.086 176.117 -0.351 0.000 1.109 58 I CA 0.252 61.412 61.300 -0.233 0.000 1.412 58 I CB -0.049 37.822 38.000 -0.215 0.000 1.396 58 I HN 0.562 nan 8.210 nan 0.000 0.543 59 Q N 5.755 125.325 119.800 -0.383 0.000 2.394 59 Q HA 0.578 4.828 4.340 -0.151 0.000 0.273 59 Q C -1.846 174.048 176.000 -0.177 0.000 1.089 59 Q CA -0.628 55.032 55.803 -0.238 0.000 0.812 59 Q CB 2.806 31.470 28.738 -0.124 0.000 1.353 59 Q HN 0.672 nan 8.270 nan 0.000 0.438 60 Y N 0.477 120.978 120.300 0.336 0.000 2.462 60 Y HA 0.422 4.889 4.550 -0.139 0.000 0.346 60 Y C -0.710 175.227 175.900 0.061 0.000 0.976 60 Y CA -1.110 57.151 58.100 0.268 0.000 1.044 60 Y CB 1.339 39.923 38.460 0.207 0.000 1.230 60 Y HN 0.456 nan 8.280 nan 0.000 0.455 61 L N 4.782 125.897 121.223 -0.179 0.000 2.260 61 L HA 0.559 4.808 4.340 -0.151 0.000 0.289 61 L C -1.108 175.375 176.870 -0.646 0.000 1.057 61 L CA -0.220 54.101 54.840 -0.864 0.000 0.811 61 L CB -0.198 40.980 42.059 -1.469 0.000 1.184 61 L HN 0.546 nan 8.230 nan 0.000 0.429 62 I N 4.878 125.024 120.570 -0.706 0.000 2.377 62 I HA 0.354 4.433 4.170 -0.151 0.000 0.293 62 I C -0.364 175.132 176.117 -1.035 0.000 0.987 62 I CA -0.843 59.863 61.300 -0.990 0.000 1.185 62 I CB 1.551 38.759 38.000 -1.320 0.000 1.341 62 I HN 0.545 nan 8.210 nan 0.000 0.455 63 K N 6.713 126.562 120.400 -0.918 0.000 2.240 63 K HA 0.337 4.567 4.320 -0.151 0.000 0.271 63 K C -1.830 174.372 176.600 -0.664 0.000 1.018 63 K CA -0.210 55.664 56.287 -0.688 0.000 0.874 63 K CB 0.541 32.748 32.500 -0.490 0.000 1.098 63 K HN 0.337 nan 8.250 nan 0.000 0.458 64 W N 3.763 124.911 121.300 -0.253 0.000 2.438 64 W HA 0.394 4.964 4.660 -0.151 0.000 0.324 64 W C 0.296 176.811 176.519 -0.007 0.000 1.119 64 W CA -1.001 56.255 57.345 -0.148 0.000 1.221 64 W CB 1.017 30.353 29.460 -0.206 0.000 1.253 64 W HN 0.321 nan 8.180 nan 0.000 0.555 65 K N 1.681 122.256 120.400 0.292 0.000 2.453 65 K HA 0.166 4.396 4.320 -0.151 0.000 0.280 65 K C 0.968 177.726 176.600 0.264 0.000 1.045 65 K CA 1.265 57.675 56.287 0.205 0.000 1.059 65 K CB -0.015 32.583 32.500 0.164 0.000 0.901 65 K HN 0.880 nan 8.250 nan 0.000 0.475 66 G N 3.507 112.404 108.800 0.161 0.000 2.143 66 G HA2 -0.237 3.632 3.960 -0.151 0.000 0.248 66 G HA3 -0.237 3.632 3.960 -0.151 0.000 0.248 66 G C -0.877 174.051 174.900 0.047 0.000 0.991 66 G CA 0.020 45.166 45.100 0.078 0.000 0.689 66 G HN 0.646 nan 8.290 nan 0.000 0.522 67 W N 0.544 121.882 121.300 0.062 0.000 2.839 67 W HA 0.661 5.233 4.660 -0.148 0.000 0.334 67 W C 0.599 177.172 176.519 0.089 0.000 1.064 67 W CA -0.518 56.902 57.345 0.126 0.000 1.236 67 W CB 1.487 31.026 29.460 0.131 0.000 1.405 67 W HN 0.200 nan 8.180 nan 0.000 0.478 68 S N 1.724 117.654 115.700 0.382 0.000 2.572 68 S HA -0.079 4.300 4.470 -0.151 0.000 0.267 68 S C 1.089 175.624 174.600 -0.107 0.000 1.361 68 S CA -0.256 57.928 58.200 -0.026 0.000 1.009 68 S CB 0.416 63.475 63.200 -0.234 0.000 0.888 68 S HN 0.525 nan 8.310 nan 0.000 0.553 69 H N 0.238 119.142 119.070 -0.275 0.000 2.518 69 H HA -0.030 4.435 4.556 -0.152 0.000 0.292 69 H C 1.786 176.985 175.328 -0.216 0.000 1.068 69 H CA 0.884 56.805 56.048 -0.213 0.000 1.275 69 H CB -0.085 29.568 29.762 -0.182 0.000 1.375 69 H HN 0.469 nan 8.280 nan 0.000 0.563 70 I N 0.743 121.153 120.570 -0.267 0.000 2.546 70 I HA -0.213 3.866 4.170 -0.151 0.000 0.255 70 I C 1.236 177.371 176.117 0.031 0.000 1.163 70 I CA 1.006 62.204 61.300 -0.169 0.000 1.457 70 I CB -0.043 37.779 38.000 -0.296 0.000 1.092 70 I HN 0.256 nan 8.210 nan 0.000 0.434 71 H N 0.875 120.078 119.070 0.221 0.000 2.538 71 H HA 0.221 4.686 4.556 -0.151 0.000 0.286 71 H C 0.015 175.369 175.328 0.043 0.000 1.035 71 H CA -0.216 55.966 56.048 0.224 0.000 1.169 71 H CB -0.777 29.172 29.762 0.312 0.000 1.417 71 H HN 0.452 nan 8.280 nan 0.000 0.567 72 N N 1.734 120.475 118.700 0.069 0.000 2.453 72 N HA 0.068 4.718 4.740 -0.151 0.000 0.253 72 N C 0.243 175.706 175.510 -0.078 0.000 1.252 72 N CA 0.500 53.510 53.050 -0.068 0.000 0.917 72 N CB 0.823 39.171 38.487 -0.233 0.000 1.117 72 N HN 0.190 nan 8.380 nan 0.000 0.442 73 T N -1.965 112.547 114.554 -0.070 0.000 2.906 73 T HA 0.387 4.646 4.350 -0.151 0.000 0.295 73 T C -1.069 173.557 174.700 -0.122 0.000 1.061 73 T CA -0.887 61.203 62.100 -0.016 0.000 1.000 73 T CB 0.821 69.797 68.868 0.180 0.000 1.103 73 T HN 0.385 nan 8.240 nan 0.000 0.486 74 W N 1.319 122.609 121.300 -0.016 0.000 2.316 74 W HA 0.574 5.161 4.660 -0.123 0.000 0.311 74 W C 0.495 177.019 176.519 0.008 0.000 1.217 74 W CA -0.234 57.096 57.345 -0.025 0.000 1.199 74 W CB 0.869 30.301 29.460 -0.046 0.000 1.202 74 W HN 0.561 nan 8.180 nan 0.000 0.528 75 E N 1.295 121.664 120.200 0.281 0.000 2.343 75 E HA 0.236 4.496 4.350 -0.151 0.000 0.278 75 E C -0.542 176.212 176.600 0.256 0.000 0.910 75 E CA -0.747 55.784 56.400 0.218 0.000 0.757 75 E CB 1.994 31.806 29.700 0.187 0.000 1.218 75 E HN 0.372 nan 8.360 nan 0.000 0.435 76 T N -1.989 112.678 114.554 0.189 0.000 2.922 76 T HA 0.186 4.445 4.350 -0.151 0.000 0.285 76 T C 1.141 175.994 174.700 0.255 0.000 1.005 76 T CA -0.561 61.660 62.100 0.202 0.000 1.061 76 T CB 1.788 70.710 68.868 0.091 0.000 1.007 76 T HN 0.631 nan 8.240 nan 0.000 0.502 77 E N 0.459 120.858 120.200 0.332 0.000 2.271 77 E HA -0.337 3.922 4.350 -0.151 0.000 0.209 77 E C 1.742 178.424 176.600 0.135 0.000 1.046 77 E CA 2.231 58.768 56.400 0.228 0.000 0.840 77 E CB -0.012 29.815 29.700 0.212 0.000 0.738 77 E HN 0.893 nan 8.360 nan 0.000 0.470 78 E N -0.907 119.360 120.200 0.112 0.000 2.060 78 E HA -0.137 4.123 4.350 -0.151 0.000 0.189 78 E C 2.099 178.742 176.600 0.071 0.000 0.974 78 E CA 1.586 58.030 56.400 0.074 0.000 0.808 78 E CB -0.121 29.611 29.700 0.054 0.000 0.768 78 E HN 0.427 nan 8.360 nan 0.000 0.453 79 T N 0.269 114.871 114.554 0.080 0.000 2.653 79 T HA -0.230 4.029 4.350 -0.151 0.000 0.268 79 T C 1.871 176.624 174.700 0.088 0.000 1.035 79 T CA 1.366 63.512 62.100 0.077 0.000 1.154 79 T CB -0.492 68.430 68.868 0.091 0.000 0.862 79 T HN 0.036 nan 8.240 nan 0.000 0.441 80 L N 1.724 123.016 121.223 0.115 0.000 1.956 80 L HA -0.074 4.176 4.340 -0.151 0.000 0.216 80 L C 2.822 179.732 176.870 0.066 0.000 1.073 80 L CA 1.836 56.745 54.840 0.115 0.000 0.762 80 L CB -0.926 41.202 42.059 0.115 0.000 0.889 80 L HN 0.332 nan 8.230 nan 0.000 0.433 81 K N -0.815 119.618 120.400 0.054 0.000 2.074 81 K HA -0.251 3.979 4.320 -0.151 0.000 0.209 81 K C 2.062 178.671 176.600 0.015 0.000 1.048 81 K CA 1.709 58.011 56.287 0.025 0.000 0.926 81 K CB -0.311 32.206 32.500 0.029 0.000 0.713 81 K HN 0.505 nan 8.250 nan 0.000 0.444 82 Q N 0.574 120.392 119.800 0.029 0.000 1.993 82 Q HA -0.152 4.098 4.340 -0.151 0.000 0.202 82 Q C 2.017 178.030 176.000 0.021 0.000 0.984 82 Q CA 1.118 56.936 55.803 0.024 0.000 0.837 82 Q CB -0.038 28.718 28.738 0.030 0.000 0.902 82 Q HN 0.227 nan 8.270 nan 0.000 0.423 83 Q N 0.578 120.394 119.800 0.027 0.000 2.561 83 Q HA -0.084 4.166 4.340 -0.151 0.000 0.217 83 Q C -0.187 175.817 176.000 0.008 0.000 0.980 83 Q CA 0.482 56.300 55.803 0.024 0.000 0.927 83 Q CB -0.446 28.299 28.738 0.011 0.000 0.980 83 Q HN 0.397 nan 8.270 nan 0.000 0.525 84 N N -0.817 117.860 118.700 -0.038 0.000 2.721 84 N HA -0.180 4.469 4.740 -0.151 0.000 0.249 84 N C -0.107 175.248 175.510 -0.258 0.000 1.072 84 N CA 0.673 53.620 53.050 -0.172 0.000 0.710 84 N CB -1.002 37.342 38.487 -0.239 0.000 0.993 84 N HN 0.247 nan 8.380 nan 0.000 0.547 85 V N -1.949 117.915 119.914 -0.082 0.000 3.185 85 V HA 0.399 4.428 4.120 -0.151 0.000 0.305 85 V C 0.913 176.976 176.094 -0.052 0.000 1.090 85 V CA -0.344 61.945 62.300 -0.019 0.000 1.107 85 V CB 1.225 33.144 31.823 0.160 0.000 1.061 85 V HN 0.169 nan 8.190 nan 0.000 0.480 86 R N 1.652 122.150 120.500 -0.003 0.000 2.536 86 R HA 0.687 4.937 4.340 -0.151 0.000 0.279 86 R C 0.947 177.264 176.300 0.029 0.000 1.001 86 R CA -0.131 55.967 56.100 -0.003 0.000 1.027 86 R CB 1.345 31.653 30.300 0.014 0.000 1.096 86 R HN 1.461 nan 8.270 nan 0.000 0.502 87 G N 1.024 109.834 108.800 0.016 0.000 2.163 87 G HA2 -0.218 3.652 3.960 -0.151 0.000 0.213 87 G HA3 -0.218 3.652 3.960 -0.151 0.000 0.213 87 G C 0.849 175.771 174.900 0.036 0.000 0.991 87 G CA -0.147 44.964 45.100 0.018 0.000 0.653 87 G HN 0.412 nan 8.290 nan 0.000 0.518 88 M N 0.188 119.805 119.600 0.028 0.000 2.108 88 M HA -0.081 4.308 4.480 -0.151 0.000 0.257 88 M C 2.504 178.831 176.300 0.045 0.000 1.071 88 M CA 1.946 57.270 55.300 0.040 0.000 1.093 88 M CB -0.903 31.707 32.600 0.016 0.000 1.345 88 M HN 0.262 nan 8.290 nan 0.000 0.403 89 K N 0.841 121.260 120.400 0.032 0.000 2.144 89 K HA -0.191 4.039 4.320 -0.151 0.000 0.209 89 K C 1.773 178.395 176.600 0.038 0.000 1.047 89 K CA 1.525 57.828 56.287 0.026 0.000 0.927 89 K CB -0.353 32.162 32.500 0.025 0.000 0.716 89 K HN 0.449 nan 8.250 nan 0.000 0.454 90 K N 0.252 120.709 120.400 0.094 0.000 2.362 90 K HA -0.119 4.111 4.320 -0.151 0.000 0.200 90 K C 1.933 178.582 176.600 0.081 0.000 1.046 90 K CA 0.496 56.887 56.287 0.172 0.000 0.952 90 K CB -0.066 32.630 32.500 0.327 0.000 0.753 90 K HN 0.050 nan 8.250 nan 0.000 0.466 91 L N 1.123 122.365 121.223 0.030 0.000 2.179 91 L HA -0.092 4.157 4.340 -0.151 0.000 0.208 91 L C 1.115 177.836 176.870 -0.249 0.000 1.096 91 L CA 1.761 56.429 54.840 -0.287 0.000 0.779 91 L CB -0.063 41.946 42.059 -0.083 0.000 0.922 91 L HN -0.002 nan 8.230 nan 0.000 0.443 92 D N -0.345 119.987 120.400 -0.114 0.000 2.091 92 D HA -0.120 4.430 4.640 -0.151 0.000 0.199 92 D C 1.821 178.060 176.300 -0.102 0.000 0.980 92 D CA 1.155 55.101 54.000 -0.089 0.000 0.831 92 D CB -0.422 40.351 40.800 -0.045 0.000 0.987 92 D HN 0.304 nan 8.370 nan 0.000 0.460 93 N N 0.300 118.954 118.700 -0.077 0.000 2.094 93 N HA -0.221 4.429 4.740 -0.151 0.000 0.191 93 N C 1.769 177.209 175.510 -0.117 0.000 1.023 93 N CA 0.759 53.769 53.050 -0.066 0.000 0.857 93 N CB -0.736 37.742 38.487 -0.015 0.000 1.013 93 N HN 0.298 nan 8.380 nan 0.000 0.426 94 Y N 1.380 121.474 120.300 -0.343 0.000 2.224 94 Y HA -0.125 4.332 4.550 -0.155 0.000 0.289 94 Y C 2.183 177.908 175.900 -0.293 0.000 1.146 94 Y CA 1.539 59.380 58.100 -0.432 0.000 1.182 94 Y CB -0.044 37.809 38.460 -1.011 0.000 0.983 94 Y HN -0.050 nan 8.280 nan 0.000 0.524 95 K N 0.088 120.323 120.400 -0.276 0.000 2.007 95 K HA -0.110 4.119 4.320 -0.151 0.000 0.206 95 K C 2.111 178.587 176.600 -0.206 0.000 1.047 95 K CA 1.482 57.639 56.287 -0.216 0.000 0.937 95 K CB -0.080 32.358 32.500 -0.102 0.000 0.718 95 K HN 0.149 nan 8.250 nan 0.000 0.438 96 K N 0.696 121.001 120.400 -0.159 0.000 2.074 96 K HA -0.236 3.994 4.320 -0.151 0.000 0.209 96 K C 2.102 178.605 176.600 -0.162 0.000 1.048 96 K CA 1.501 57.708 56.287 -0.134 0.000 0.926 96 K CB -0.103 32.341 32.500 -0.093 0.000 0.713 96 K HN -0.071 nan 8.250 nan 0.000 0.444 97 K N 1.726 122.010 120.400 -0.193 0.000 2.103 97 K HA -0.150 4.080 4.320 -0.151 0.000 0.204 97 K C 1.611 178.073 176.600 -0.230 0.000 1.052 97 K CA 1.735 57.914 56.287 -0.179 0.000 0.945 97 K CB -0.365 32.040 32.500 -0.159 0.000 0.722 97 K HN 0.015 nan 8.250 nan 0.000 0.443 98 D N -0.345 119.840 120.400 -0.358 0.000 2.144 98 D HA -0.150 4.399 4.640 -0.151 0.000 0.199 98 D C 1.697 177.877 176.300 -0.200 0.000 0.984 98 D CA 1.100 54.908 54.000 -0.319 0.000 0.834 98 D CB 0.107 40.666 40.800 -0.401 0.000 0.955 98 D HN 0.185 nan 8.370 nan 0.000 0.465 99 Q N 0.136 119.819 119.800 -0.195 0.000 2.079 99 Q HA -0.166 4.084 4.340 -0.151 0.000 0.200 99 Q C 2.105 177.954 176.000 -0.252 0.000 0.974 99 Q CA 1.211 56.901 55.803 -0.189 0.000 0.840 99 Q CB -0.365 28.272 28.738 -0.169 0.000 0.898 99 Q HN 0.575 nan 8.270 nan 0.000 0.430 100 E N -0.046 120.000 120.200 -0.256 0.000 2.077 100 E HA -0.150 4.110 4.350 -0.151 0.000 0.193 100 E C 1.760 178.143 176.600 -0.362 0.000 0.989 100 E CA 1.686 57.865 56.400 -0.369 0.000 0.800 100 E CB 0.135 29.715 29.700 -0.200 0.000 0.746 100 E HN 0.228 nan 8.360 nan 0.000 0.452 101 T N 1.384 115.847 114.554 -0.151 0.000 2.595 101 T HA -0.178 4.082 4.350 -0.151 0.000 0.264 101 T C 1.687 176.324 174.700 -0.105 0.000 1.058 101 T CA 1.685 63.761 62.100 -0.040 0.000 1.166 101 T CB -0.192 68.686 68.868 0.016 0.000 0.863 101 T HN 0.127 nan 8.240 nan 0.000 0.415 102 K N 1.011 121.323 120.400 -0.146 0.000 2.059 102 K HA -0.140 4.089 4.320 -0.151 0.000 0.212 102 K C 2.367 178.871 176.600 -0.160 0.000 1.050 102 K CA 1.391 57.592 56.287 -0.144 0.000 0.927 102 K CB -0.487 31.934 32.500 -0.131 0.000 0.714 102 K HN 0.306 nan 8.250 nan 0.000 0.447 103 R N -0.007 120.323 120.500 -0.284 0.000 2.091 103 R HA -0.129 4.120 4.340 -0.151 0.000 0.238 103 R C 1.921 178.124 176.300 -0.162 0.000 1.136 103 R CA 1.600 57.487 56.100 -0.354 0.000 0.959 103 R CB -0.230 29.662 30.300 -0.680 0.000 0.856 103 R HN 0.348 nan 8.270 nan 0.000 0.437 104 W N -0.735 120.540 121.300 -0.042 0.000 3.180 104 W HA 0.047 4.617 4.660 -0.150 0.000 0.254 104 W C 0.508 176.999 176.519 -0.047 0.000 1.318 104 W CA -0.844 56.480 57.345 -0.035 0.000 1.608 104 W CB 0.459 29.906 29.460 -0.022 0.000 1.124 104 W HN 0.139 nan 8.180 nan 0.000 0.694 105 L N -0.305 120.991 121.223 0.121 0.000 2.966 105 L HA 0.173 4.423 4.340 -0.151 0.000 0.262 105 L C 1.894 178.752 176.870 -0.019 0.000 1.165 105 L CA 0.070 54.923 54.840 0.022 0.000 0.978 105 L CB -0.673 41.332 42.059 -0.090 0.000 1.337 105 L HN -0.173 nan 8.230 nan 0.000 0.563 106 K N 0.359 120.757 120.400 -0.004 0.000 2.032 106 K HA -0.183 4.046 4.320 -0.151 0.000 0.218 106 K C 0.430 177.032 176.600 0.002 0.000 1.054 106 K CA 1.572 57.852 56.287 -0.012 0.000 0.941 106 K CB 0.025 32.523 32.500 -0.003 0.000 0.720 106 K HN 0.118 nan 8.250 nan 0.000 0.449 107 N N -0.414 118.303 118.700 0.029 0.000 2.564 107 N HA 0.339 4.988 4.740 -0.151 0.000 0.248 107 N C -1.920 173.605 175.510 0.025 0.000 0.986 107 N CA -0.171 52.892 53.050 0.022 0.000 0.921 107 N CB 1.678 40.179 38.487 0.023 0.000 1.136 107 N HN 0.228 nan 8.380 nan 0.000 0.509 108 A N 1.451 124.279 122.820 0.014 0.000 2.556 108 A HA 0.707 4.937 4.320 -0.151 0.000 0.294 108 A C -0.088 177.503 177.584 0.012 0.000 1.091 108 A CA -0.654 51.391 52.037 0.015 0.000 0.704 108 A CB 0.802 19.813 19.000 0.019 0.000 1.300 108 A HN 0.473 nan 8.150 nan 0.000 0.406 109 S N 1.923 117.630 115.700 0.010 0.000 2.527 109 S HA 0.065 4.444 4.470 -0.151 0.000 0.274 109 S C -1.327 173.286 174.600 0.023 0.000 1.349 109 S CA 0.411 58.619 58.200 0.013 0.000 1.011 109 S CB -0.002 63.205 63.200 0.011 0.000 0.837 109 S HN 0.675 nan 8.310 nan 0.000 0.524 110 P HA -0.134 nan 4.420 nan 0.000 0.218 110 P C 0.864 178.196 177.300 0.053 0.000 1.149 110 P CA 1.206 64.326 63.100 0.033 0.000 0.817 110 P CB 0.009 31.725 31.700 0.027 0.000 0.785 111 E N 0.384 120.613 120.200 0.047 0.000 2.038 111 E HA -0.203 4.056 4.350 -0.151 0.000 0.195 111 E C 1.836 178.494 176.600 0.098 0.000 1.000 111 E CA 1.349 57.787 56.400 0.063 0.000 0.803 111 E CB -0.737 28.982 29.700 0.033 0.000 0.750 111 E HN 0.234 nan 8.360 nan 0.000 0.448 112 D N 0.566 121.008 120.400 0.069 0.000 2.104 112 D HA -0.133 4.416 4.640 -0.151 0.000 0.194 112 D C 2.143 178.542 176.300 0.166 0.000 0.994 112 D CA 0.972 55.029 54.000 0.095 0.000 0.830 112 D CB -0.299 40.529 40.800 0.046 0.000 0.959 112 D HN 0.034 nan 8.370 nan 0.000 0.452 113 V N 0.869 120.849 119.914 0.109 0.000 2.427 113 V HA -0.202 3.828 4.120 -0.151 0.000 0.248 113 V C 2.406 178.605 176.094 0.175 0.000 1.051 113 V CA 1.535 63.900 62.300 0.108 0.000 1.048 113 V CB -0.339 31.512 31.823 0.046 0.000 0.666 113 V HN 0.097 nan 8.190 nan 0.000 0.456 114 E N 0.168 120.457 120.200 0.150 0.000 2.031 114 E HA -0.274 3.985 4.350 -0.151 0.000 0.193 114 E C 2.099 178.808 176.600 0.182 0.000 0.994 114 E CA 1.881 58.365 56.400 0.141 0.000 0.800 114 E CB -0.648 29.117 29.700 0.108 0.000 0.752 114 E HN 0.623 nan 8.360 nan 0.000 0.447 115 Y N -0.179 120.173 120.300 0.087 0.000 2.114 115 Y HA -0.320 4.139 4.550 -0.150 0.000 0.282 115 Y C 2.286 178.248 175.900 0.103 0.000 1.165 115 Y CA 2.404 60.550 58.100 0.076 0.000 1.148 115 Y CB -0.773 37.729 38.460 0.070 0.000 0.972 115 Y HN 0.315 nan 8.280 nan 0.000 0.504 116 Y N 0.931 121.327 120.300 0.160 0.000 2.274 116 Y HA -0.230 4.226 4.550 -0.157 0.000 0.290 116 Y C 1.995 177.892 175.900 -0.004 0.000 1.145 116 Y CA 1.963 60.110 58.100 0.079 0.000 1.203 116 Y CB -0.654 37.873 38.460 0.111 0.000 0.984 116 Y HN 0.157 nan 8.280 nan 0.000 0.533 117 N N -0.308 118.494 118.700 0.170 0.000 2.207 117 N HA -0.144 4.506 4.740 -0.151 0.000 0.182 117 N C 1.887 177.336 175.510 -0.101 0.000 1.020 117 N CA 1.569 54.640 53.050 0.035 0.000 0.858 117 N CB -0.776 37.791 38.487 0.134 0.000 0.991 117 N HN 0.435 nan 8.380 nan 0.000 0.427 118 C N 1.100 120.336 119.300 -0.107 0.000 2.455 118 C HA -0.013 4.356 4.460 -0.151 0.000 0.281 118 C C 2.316 177.159 174.990 -0.244 0.000 1.237 118 C CA 0.251 59.175 59.018 -0.157 0.000 1.726 118 C CB -1.053 26.594 27.740 -0.155 0.000 2.068 118 C HN 0.430 nan 8.230 nan 0.000 0.466 119 Q N 0.353 119.928 119.800 -0.375 0.000 2.585 119 Q HA -0.177 4.072 4.340 -0.151 0.000 0.219 119 Q C 1.763 177.567 176.000 -0.326 0.000 0.984 119 Q CA 1.349 56.904 55.803 -0.414 0.000 0.915 119 Q CB -0.329 28.020 28.738 -0.648 0.000 0.967 119 Q HN 0.774 nan 8.270 nan 0.000 0.530 120 Q N -1.071 118.529 119.800 -0.333 0.000 2.322 120 Q HA 0.086 4.336 4.340 -0.151 0.000 0.250 120 Q C 1.253 177.120 176.000 -0.221 0.000 0.853 120 Q CA 0.171 55.779 55.803 -0.325 0.000 0.951 120 Q CB 0.611 29.026 28.738 -0.538 0.000 1.114 120 Q HN 0.241 nan 8.270 nan 0.000 0.523 121 E N -0.091 119.997 120.200 -0.186 0.000 2.152 121 E HA -0.117 4.143 4.350 -0.151 0.000 0.192 121 E C 1.478 177.986 176.600 -0.153 0.000 0.983 121 E CA 0.608 56.929 56.400 -0.133 0.000 0.818 121 E CB 0.143 29.785 29.700 -0.097 0.000 0.758 121 E HN 0.324 nan 8.360 nan 0.000 0.467 122 L N 0.588 121.705 121.223 -0.176 0.000 1.955 122 L HA -0.265 3.985 4.340 -0.151 0.000 0.213 122 L C 2.885 179.613 176.870 -0.235 0.000 1.072 122 L CA 2.170 56.903 54.840 -0.179 0.000 0.755 122 L CB -0.811 41.143 42.059 -0.175 0.000 0.888 122 L HN 0.301 nan 8.230 nan 0.000 0.432 123 T N -3.703 110.680 114.554 -0.285 0.000 2.665 123 T HA -0.270 3.990 4.350 -0.151 0.000 0.268 123 T C 1.642 175.983 174.700 -0.598 0.000 1.035 123 T CA 1.557 63.369 62.100 -0.480 0.000 1.151 123 T CB -0.645 67.989 68.868 -0.390 0.000 0.862 123 T HN 0.242 nan 8.240 nan 0.000 0.438 124 D N 1.715 121.925 120.400 -0.316 0.000 2.126 124 D HA -0.127 4.422 4.640 -0.151 0.000 0.190 124 D C 2.101 178.279 176.300 -0.203 0.000 1.001 124 D CA 1.519 55.412 54.000 -0.178 0.000 0.841 124 D CB -0.470 40.282 40.800 -0.080 0.000 0.949 124 D HN 0.473 nan 8.370 nan 0.000 0.446 125 D N 0.272 120.555 120.400 -0.196 0.000 2.097 125 D HA -0.120 4.429 4.640 -0.151 0.000 0.197 125 D C 2.295 178.458 176.300 -0.227 0.000 0.984 125 D CA 0.063 53.965 54.000 -0.163 0.000 0.826 125 D CB -0.236 40.493 40.800 -0.119 0.000 0.973 125 D HN 0.090 nan 8.370 nan 0.000 0.460 126 L N 1.455 122.497 121.223 -0.300 0.000 2.030 126 L HA -0.265 3.984 4.340 -0.151 0.000 0.222 126 L C 2.186 178.711 176.870 -0.576 0.000 1.082 126 L CA 2.007 56.629 54.840 -0.362 0.000 0.785 126 L CB -1.407 40.410 42.059 -0.402 0.000 0.895 126 L HN 0.279 nan 8.230 nan 0.000 0.439 127 H N -0.938 117.742 119.070 -0.649 0.000 2.456 127 H HA -0.146 4.318 4.556 -0.153 0.000 0.296 127 H C 2.090 176.967 175.328 -0.752 0.000 1.079 127 H CA 0.955 56.379 56.048 -1.040 0.000 1.322 127 H CB 0.165 29.590 29.762 -0.561 0.000 1.388 127 H HN 0.389 nan 8.280 nan 0.000 0.538 128 K N 0.583 120.814 120.400 -0.282 0.000 2.211 128 K HA -0.117 4.112 4.320 -0.151 0.000 0.203 128 K C 1.960 178.492 176.600 -0.113 0.000 1.050 128 K CA 0.877 57.076 56.287 -0.145 0.000 0.945 128 K CB 0.088 32.544 32.500 -0.075 0.000 0.732 128 K HN 0.483 nan 8.250 nan 0.000 0.451 129 Q N -0.272 119.431 119.800 -0.161 0.000 2.172 129 Q HA -0.116 4.133 4.340 -0.151 0.000 0.200 129 Q C 1.606 177.678 176.000 0.121 0.000 0.964 129 Q CA 0.965 56.764 55.803 -0.007 0.000 0.855 129 Q CB -0.069 28.672 28.738 0.005 0.000 0.918 129 Q HN 0.380 nan 8.270 nan 0.000 0.444 130 Y N 1.524 121.764 120.300 -0.100 0.000 2.241 130 Y HA -0.202 4.259 4.550 -0.148 0.000 0.286 130 Y C 1.944 177.688 175.900 -0.260 0.000 1.166 130 Y CA 0.906 58.884 58.100 -0.202 0.000 1.203 130 Y CB -0.680 37.477 38.460 -0.504 0.000 0.977 130 Y HN 0.233 nan 8.280 nan 0.000 0.529 131 Q N -0.143 119.647 119.800 -0.015 0.000 2.472 131 Q HA 0.031 4.280 4.340 -0.151 0.000 0.208 131 Q C 0.083 176.190 176.000 0.178 0.000 0.958 131 Q CA 0.207 55.966 55.803 -0.074 0.000 0.932 131 Q CB -0.114 28.633 28.738 0.015 0.000 1.007 131 Q HN 0.467 nan 8.270 nan 0.000 0.508 132 I N -2.668 118.083 120.570 0.301 0.000 2.474 132 I HA 0.290 4.370 4.170 -0.151 0.000 0.294 132 I C -0.630 175.593 176.117 0.175 0.000 1.005 132 I CA -1.079 60.432 61.300 0.352 0.000 1.113 132 I CB 1.488 39.712 38.000 0.374 0.000 1.289 132 I HN -0.376 nan 8.210 nan 0.000 0.436 133 V N 7.406 127.021 119.914 -0.499 0.000 2.439 133 V HA 0.339 4.369 4.120 -0.151 0.000 0.271 133 V C 1.339 177.200 176.094 -0.388 0.000 1.040 133 V CA 0.752 62.609 62.300 -0.738 0.000 1.002 133 V CB 0.462 31.522 31.823 -1.271 0.000 1.000 133 V HN 1.046 nan 8.190 nan 0.000 0.477 134 G N 5.180 113.810 108.800 -0.283 0.000 2.744 134 G HA2 0.101 3.971 3.960 -0.151 0.000 0.211 134 G HA3 0.101 3.971 3.960 -0.151 0.000 0.211 134 G C 0.630 175.412 174.900 -0.196 0.000 1.146 134 G CA -0.076 44.925 45.100 -0.165 0.000 0.787 134 G HN 0.564 nan 8.290 nan 0.000 0.534 135 R N 0.250 120.558 120.500 -0.320 0.000 2.647 135 R HA 0.186 4.435 4.340 -0.151 0.000 0.260 135 R C -1.016 175.031 176.300 -0.423 0.000 1.154 135 R CA -0.847 55.080 56.100 -0.288 0.000 1.029 135 R CB 0.962 31.148 30.300 -0.190 0.000 1.262 135 R HN 0.033 nan 8.270 nan 0.000 0.437 136 I N 5.381 125.709 120.570 -0.403 0.000 2.517 136 I HA 0.162 4.242 4.170 -0.151 0.000 0.285 136 I C 0.797 176.699 176.117 -0.359 0.000 1.106 136 I CA -0.014 60.993 61.300 -0.487 0.000 1.402 136 I CB -0.153 37.477 38.000 -0.616 0.000 1.399 136 I HN 0.846 nan 8.210 nan 0.000 0.535 137 I N 2.757 123.139 120.570 -0.313 0.000 4.181 137 I HA 0.739 4.819 4.170 -0.151 0.000 0.331 137 I C 0.581 176.700 176.117 0.003 0.000 1.312 137 I CA -0.030 61.230 61.300 -0.067 0.000 1.146 137 I CB 0.489 38.524 38.000 0.059 0.000 1.074 137 I HN 0.698 nan 8.210 nan 0.000 0.402 138 A N 1.230 123.940 122.820 -0.184 0.000 2.608 138 A HA 0.703 4.932 4.320 -0.151 0.000 0.292 138 A C -1.131 176.503 177.584 0.083 0.000 1.066 138 A CA -0.523 51.529 52.037 0.026 0.000 0.676 138 A CB 0.920 19.927 19.000 0.012 0.000 1.277 138 A HN 0.487 nan 8.150 nan 0.000 0.413 139 H N -0.234 118.965 119.070 0.215 0.000 2.906 139 H HA 0.833 5.298 4.556 -0.151 0.000 0.337 139 H C -0.591 174.905 175.328 0.279 0.000 1.257 139 H CA -0.196 56.006 56.048 0.257 0.000 1.192 139 H CB 1.287 31.083 29.762 0.057 0.000 1.912 139 H HN 0.843 nan 8.280 nan 0.000 0.573 140 S N -0.226 115.508 115.700 0.055 0.000 2.554 140 S HA 0.042 4.422 4.470 -0.151 0.000 0.278 140 S C 1.013 175.512 174.600 -0.169 0.000 1.242 140 S CA -0.456 57.640 58.200 -0.174 0.000 1.051 140 S CB 0.476 63.548 63.200 -0.212 0.000 0.986 140 S HN 0.740 nan 8.310 nan 0.000 0.502 141 N N 2.856 121.442 118.700 -0.189 0.000 2.396 141 N HA -0.091 4.558 4.740 -0.151 0.000 0.180 141 N C 0.498 175.973 175.510 -0.058 0.000 1.028 141 N CA 0.471 53.454 53.050 -0.110 0.000 0.893 141 N CB 0.001 38.425 38.487 -0.106 0.000 0.967 141 N HN 0.806 nan 8.380 nan 0.000 0.440 142 Q N 0.908 120.658 119.800 -0.083 0.000 2.227 142 Q HA 0.304 4.554 4.340 -0.151 0.000 0.245 142 Q C -1.203 174.784 176.000 -0.023 0.000 0.926 142 Q CA -0.346 55.424 55.803 -0.055 0.000 0.895 142 Q CB 1.207 29.896 28.738 -0.082 0.000 1.230 142 Q HN -0.030 nan 8.270 nan 0.000 0.450 143 K N 0.966 121.366 120.400 -0.001 0.000 2.385 143 K HA 0.422 4.652 4.320 -0.151 0.000 0.248 143 K C -0.701 175.918 176.600 0.032 0.000 0.955 143 K CA -0.817 55.487 56.287 0.029 0.000 0.816 143 K CB 1.918 34.440 32.500 0.038 0.000 1.250 143 K HN 0.898 nan 8.250 nan 0.000 0.434 144 S N 0.248 115.989 115.700 0.069 0.000 2.612 144 S HA 0.093 4.472 4.470 -0.151 0.000 0.253 144 S C 1.232 175.864 174.600 0.053 0.000 1.346 144 S CA 0.114 58.358 58.200 0.074 0.000 0.976 144 S CB 0.832 64.116 63.200 0.139 0.000 0.949 144 S HN 0.708 nan 8.310 nan 0.000 0.584 145 A N 0.652 123.502 122.820 0.050 0.000 1.969 145 A HA 0.272 4.502 4.320 -0.151 0.000 0.218 145 A C 2.314 179.919 177.584 0.035 0.000 1.169 145 A CA 1.381 53.438 52.037 0.034 0.000 0.635 145 A CB -1.563 17.456 19.000 0.031 0.000 0.810 145 A HN 1.348 nan 8.150 nan 0.000 0.445 146 A N -1.613 121.248 122.820 0.068 0.000 2.121 146 A HA 0.352 4.581 4.320 -0.151 0.000 0.218 146 A C 1.857 179.419 177.584 -0.036 0.000 1.154 146 A CA 1.436 53.509 52.037 0.059 0.000 0.679 146 A CB -0.889 18.219 19.000 0.179 0.000 0.795 146 A HN 1.892 nan 8.150 nan 0.000 0.458 147 G N -2.972 105.821 108.800 -0.011 0.000 2.131 147 G HA2 -0.245 3.624 3.960 -0.151 0.000 0.223 147 G HA3 -0.245 3.624 3.960 -0.151 0.000 0.223 147 G C -0.194 174.644 174.900 -0.102 0.000 0.990 147 G CA 0.108 45.168 45.100 -0.067 0.000 0.671 147 G HN 0.381 nan 8.290 nan 0.000 0.521 148 Y N 1.679 122.015 120.300 0.060 0.000 2.316 148 Y HA 0.478 4.938 4.550 -0.150 0.000 0.331 148 Y C -1.165 174.761 175.900 0.043 0.000 1.083 148 Y CA -1.958 56.193 58.100 0.086 0.000 1.206 148 Y CB 1.363 39.891 38.460 0.113 0.000 1.195 148 Y HN 0.062 nan 8.280 nan 0.000 0.497 149 P HA 0.107 nan 4.420 nan 0.000 0.277 149 P C -0.950 176.262 177.300 -0.147 0.000 1.271 149 P CA -0.355 62.749 63.100 0.008 0.000 0.795 149 P CB 1.332 33.055 31.700 0.039 0.000 1.101 150 D N -0.658 119.668 120.400 -0.124 0.000 2.268 150 D HA 0.397 4.946 4.640 -0.151 0.000 0.249 150 D C -0.644 175.669 176.300 0.020 0.000 1.008 150 D CA 0.170 54.182 54.000 0.019 0.000 0.939 150 D CB 0.393 41.281 40.800 0.147 0.000 1.170 150 D HN 0.287 nan 8.370 nan 0.000 0.468 151 Y N 0.173 120.685 120.300 0.352 0.000 2.376 151 Y HA 0.239 4.699 4.550 -0.151 0.000 0.340 151 Y C -0.416 175.335 175.900 -0.248 0.000 0.965 151 Y CA -1.157 56.996 58.100 0.089 0.000 1.078 151 Y CB 1.258 39.644 38.460 -0.123 0.000 1.193 151 Y HN 0.249 nan 8.280 nan 0.000 0.452 152 Y N 3.055 122.810 120.300 -0.909 0.000 2.537 152 Y HA 0.257 4.717 4.550 -0.150 0.000 0.339 152 Y C -0.270 175.189 175.900 -0.735 0.000 1.066 152 Y CA -0.769 56.586 58.100 -1.242 0.000 1.357 152 Y CB 0.019 37.634 38.460 -1.408 0.000 1.175 152 Y HN 0.639 nan 8.280 nan 0.000 0.525 153 C N 6.853 125.563 119.300 -0.983 0.000 2.355 153 C HA 0.397 4.767 4.460 -0.151 0.000 0.332 153 C C -0.040 174.208 174.990 -1.236 0.000 1.255 153 C CA -1.448 56.916 59.018 -1.090 0.000 1.792 153 C CB 0.821 27.744 27.740 -1.363 0.000 2.300 153 C HN 0.598 nan 8.230 nan 0.000 0.515 154 K N 2.462 122.253 120.400 -1.016 0.000 2.263 154 K HA 0.264 4.494 4.320 -0.151 0.000 0.272 154 K C -1.147 174.984 176.600 -0.780 0.000 1.033 154 K CA -0.108 55.649 56.287 -0.883 0.000 0.884 154 K CB 0.585 32.613 32.500 -0.786 0.000 1.107 154 K HN 0.787 nan 8.250 nan 0.000 0.460 155 W N 3.201 124.283 121.300 -0.363 0.000 2.316 155 W HA 0.209 4.780 4.660 -0.149 0.000 0.321 155 W C 0.899 177.310 176.519 -0.181 0.000 1.203 155 W CA -0.776 56.417 57.345 -0.253 0.000 1.214 155 W CB 0.759 30.105 29.460 -0.191 0.000 1.169 155 W HN 0.230 nan 8.180 nan 0.000 0.561 156 Q N 1.699 121.603 119.800 0.173 0.000 2.274 156 Q HA 0.183 4.433 4.340 -0.151 0.000 0.280 156 Q C 1.005 177.115 176.000 0.183 0.000 1.047 156 Q CA 1.377 57.248 55.803 0.113 0.000 0.907 156 Q CB 0.797 29.599 28.738 0.106 0.000 1.171 156 Q HN 0.990 nan 8.270 nan 0.000 0.381 157 G N 2.204 111.078 108.800 0.123 0.000 2.195 157 G HA2 -0.218 3.652 3.960 -0.151 0.000 0.224 157 G HA3 -0.218 3.652 3.960 -0.151 0.000 0.224 157 G C -0.084 174.857 174.900 0.069 0.000 0.990 157 G CA -0.286 44.919 45.100 0.174 0.000 0.639 157 G HN 0.439 nan 8.290 nan 0.000 0.514 158 L N 1.676 122.890 121.223 -0.014 0.000 2.381 158 L HA 0.558 4.808 4.340 -0.151 0.000 0.268 158 L C -1.986 174.849 176.870 -0.058 0.000 0.997 158 L CA -2.548 52.234 54.840 -0.097 0.000 0.818 158 L CB 2.334 44.277 42.059 -0.193 0.000 1.310 158 L HN -0.119 nan 8.230 nan 0.000 0.416 159 P HA -0.043 nan 4.420 nan 0.000 0.270 159 P C -0.057 177.279 177.300 0.061 0.000 1.227 159 P CA -0.004 63.138 63.100 0.069 0.000 0.788 159 P CB 0.540 32.282 31.700 0.069 0.000 0.926 160 Y N -0.092 120.194 120.300 -0.023 0.000 2.574 160 Y HA -0.137 4.323 4.550 -0.150 0.000 0.294 160 Y C 2.608 178.502 175.900 -0.010 0.000 1.142 160 Y CA 1.710 59.790 58.100 -0.033 0.000 1.314 160 Y CB -0.860 37.591 38.460 -0.015 0.000 0.991 160 Y HN 0.357 nan 8.280 nan 0.000 0.555 161 S N -0.914 114.874 115.700 0.146 0.000 2.515 161 S HA -0.085 4.295 4.470 -0.151 0.000 0.231 161 S C 1.215 175.852 174.600 0.062 0.000 0.987 161 S CA 0.834 59.094 58.200 0.100 0.000 0.936 161 S CB -0.079 63.166 63.200 0.076 0.000 0.766 161 S HN 0.381 nan 8.310 nan 0.000 0.528 162 E N 0.418 120.636 120.200 0.030 0.000 2.481 162 E HA 0.228 4.487 4.350 -0.151 0.000 0.198 162 E C 0.286 176.896 176.600 0.016 0.000 1.027 162 E CA -0.206 56.207 56.400 0.023 0.000 0.900 162 E CB -0.300 29.399 29.700 -0.001 0.000 0.993 162 E HN 0.482 nan 8.360 nan 0.000 0.482 163 C N 2.050 121.263 119.300 -0.145 0.000 2.727 163 C HA 0.350 4.720 4.460 -0.151 0.000 0.401 163 C C 1.220 175.925 174.990 -0.474 0.000 1.294 163 C CA -0.182 58.536 59.018 -0.500 0.000 2.134 163 C CB -0.150 27.082 27.740 -0.848 0.000 2.724 163 C HN 0.428 nan 8.230 nan 0.000 0.677 164 S N 0.185 115.492 115.700 -0.654 0.000 2.615 164 S HA 0.564 4.944 4.470 -0.151 0.000 0.269 164 S C -1.804 172.620 174.600 -0.294 0.000 1.161 164 S CA -0.842 57.205 58.200 -0.255 0.000 0.817 164 S CB 0.422 63.697 63.200 0.125 0.000 1.131 164 S HN 0.728 nan 8.310 nan 0.000 0.467 165 W N 1.486 122.852 121.300 0.110 0.000 2.332 165 W HA 0.547 5.116 4.660 -0.151 0.000 0.306 165 W C 0.308 176.885 176.519 0.097 0.000 1.149 165 W CA -0.014 57.413 57.345 0.138 0.000 1.271 165 W CB 0.973 30.513 29.460 0.133 0.000 1.243 165 W HN 0.530 nan 8.180 nan 0.000 0.459 166 E N 2.094 122.461 120.200 0.279 0.000 2.202 166 E HA 0.065 4.324 4.350 -0.151 0.000 0.272 166 E C -0.659 176.082 176.600 0.236 0.000 0.951 166 E CA -0.960 55.588 56.400 0.247 0.000 0.813 166 E CB 1.443 31.256 29.700 0.189 0.000 1.151 166 E HN 0.330 nan 8.360 nan 0.000 0.398 167 D N 1.040 121.546 120.400 0.176 0.000 2.531 167 D HA -0.035 4.515 4.640 -0.151 0.000 0.239 167 D C 1.287 177.659 176.300 0.121 0.000 1.144 167 D CA 0.595 54.666 54.000 0.119 0.000 0.869 167 D CB 0.854 41.694 40.800 0.067 0.000 1.160 167 D HN 0.546 nan 8.370 nan 0.000 0.484 168 G N 3.336 112.216 108.800 0.133 0.000 2.440 168 G HA2 -0.242 3.627 3.960 -0.151 0.000 0.218 168 G HA3 -0.242 3.627 3.960 -0.151 0.000 0.218 168 G C 1.416 176.213 174.900 -0.171 0.000 1.154 168 G CA 1.105 46.326 45.100 0.201 0.000 0.767 168 G HN 0.667 nan 8.290 nan 0.000 0.552 169 A N 0.523 123.073 122.820 -0.450 0.000 1.898 169 A HA 0.106 4.335 4.320 -0.151 0.000 0.216 169 A C 2.327 179.719 177.584 -0.320 0.000 1.181 169 A CA 1.358 52.926 52.037 -0.782 0.000 0.620 169 A CB -0.450 18.301 19.000 -0.414 0.000 0.819 169 A HN 0.339 nan 8.150 nan 0.000 0.442 170 L N 0.269 121.404 121.223 -0.146 0.000 1.956 170 L HA -0.201 4.049 4.340 -0.151 0.000 0.216 170 L C 2.371 179.237 176.870 -0.008 0.000 1.073 170 L CA 2.236 57.019 54.840 -0.095 0.000 0.762 170 L CB -0.929 41.055 42.059 -0.126 0.000 0.889 170 L HN 0.329 nan 8.230 nan 0.000 0.433 171 I N 0.519 121.130 120.570 0.068 0.000 2.113 171 I HA -0.320 3.759 4.170 -0.151 0.000 0.242 171 I C 2.981 179.184 176.117 0.145 0.000 1.064 171 I CA 1.890 63.308 61.300 0.196 0.000 1.320 171 I CB -1.802 36.276 38.000 0.129 0.000 1.028 171 I HN 0.446 nan 8.210 nan 0.000 0.406 172 S N 1.071 116.790 115.700 0.032 0.000 2.387 172 S HA -0.240 4.140 4.470 -0.151 0.000 0.230 172 S C 1.914 176.524 174.600 0.017 0.000 1.035 172 S CA 1.241 59.466 58.200 0.042 0.000 1.014 172 S CB -0.628 62.599 63.200 0.045 0.000 0.836 172 S HN 0.444 nan 8.310 nan 0.000 0.466 173 K N 0.966 121.353 120.400 -0.022 0.000 2.218 173 K HA -0.104 4.125 4.320 -0.151 0.000 0.205 173 K C 2.194 178.747 176.600 -0.080 0.000 1.046 173 K CA 1.686 57.960 56.287 -0.022 0.000 0.933 173 K CB -0.126 32.370 32.500 -0.006 0.000 0.728 173 K HN 0.589 nan 8.250 nan 0.000 0.454 174 K N -1.270 119.032 120.400 -0.163 0.000 2.502 174 K HA 0.106 4.335 4.320 -0.151 0.000 0.211 174 K C 0.083 176.269 176.600 -0.689 0.000 1.259 174 K CA -0.022 55.978 56.287 -0.478 0.000 0.983 174 K CB 0.757 32.825 32.500 -0.720 0.000 1.054 174 K HN -0.094 nan 8.250 nan 0.000 0.572 175 F N 0.810 120.753 119.950 -0.012 0.000 2.815 175 F HA 0.274 4.710 4.527 -0.151 0.000 0.323 175 F C 1.197 176.960 175.800 -0.061 0.000 1.151 175 F CA -0.626 57.347 58.000 -0.044 0.000 1.191 175 F CB 0.799 39.750 39.000 -0.081 0.000 1.069 175 F HN -0.053 nan 8.300 nan 0.000 0.514 176 Q N 1.830 121.675 119.800 0.075 0.000 2.217 176 Q HA -0.226 4.024 4.340 -0.151 0.000 0.209 176 Q C 2.218 178.259 176.000 0.069 0.000 0.988 176 Q CA 2.270 58.115 55.803 0.071 0.000 0.878 176 Q CB -0.204 28.573 28.738 0.064 0.000 0.909 176 Q HN 0.462 nan 8.270 nan 0.000 0.424 177 A N -1.022 121.837 122.820 0.065 0.000 1.898 177 A HA -0.189 4.040 4.320 -0.151 0.000 0.216 177 A C 2.455 180.072 177.584 0.055 0.000 1.181 177 A CA 1.429 53.502 52.037 0.060 0.000 0.620 177 A CB -1.104 17.928 19.000 0.055 0.000 0.819 177 A HN 0.576 nan 8.150 nan 0.000 0.442 178 C N -0.756 118.576 119.300 0.052 0.000 2.422 178 C HA -0.041 4.329 4.460 -0.151 0.000 0.279 178 C C 2.577 177.536 174.990 -0.051 0.000 1.305 178 C CA 0.897 59.906 59.018 -0.015 0.000 1.757 178 C CB -1.324 26.371 27.740 -0.076 0.000 1.962 178 C HN 0.615 nan 8.230 nan 0.000 0.499 179 I N 0.794 121.334 120.570 -0.051 0.000 2.162 179 I HA -0.152 3.927 4.170 -0.151 0.000 0.238 179 I C 2.140 178.384 176.117 0.212 0.000 1.076 179 I CA 1.530 62.803 61.300 -0.046 0.000 1.353 179 I CB -0.649 37.321 38.000 -0.049 0.000 1.063 179 I HN 0.227 nan 8.210 nan 0.000 0.408 180 D N 0.894 121.408 120.400 0.190 0.000 2.190 180 D HA -0.219 4.331 4.640 -0.151 0.000 0.200 180 D C 2.046 178.450 176.300 0.173 0.000 0.992 180 D CA 1.361 55.483 54.000 0.203 0.000 0.854 180 D CB -0.243 40.625 40.800 0.113 0.000 0.936 180 D HN 0.449 nan 8.370 nan 0.000 0.462 181 E N -0.923 119.345 120.200 0.112 0.000 2.112 181 E HA -0.141 4.119 4.350 -0.151 0.000 0.190 181 E C 1.883 178.526 176.600 0.071 0.000 0.979 181 E CA 0.276 56.721 56.400 0.075 0.000 0.814 181 E CB -0.118 29.610 29.700 0.045 0.000 0.762 181 E HN 0.377 nan 8.360 nan 0.000 0.460 182 Y N 0.646 120.892 120.300 -0.091 0.000 2.114 182 Y HA -0.265 4.194 4.550 -0.150 0.000 0.284 182 Y C 1.723 177.513 175.900 -0.185 0.000 1.143 182 Y CA 1.660 59.646 58.100 -0.190 0.000 1.135 182 Y CB -0.583 37.664 38.460 -0.354 0.000 0.980 182 Y HN -0.049 nan 8.280 nan 0.000 0.499 183 F N 0.156 119.992 119.950 -0.190 0.000 2.161 183 F HA -0.256 4.181 4.527 -0.151 0.000 0.300 183 F C 2.641 178.353 175.800 -0.146 0.000 1.089 183 F CA 1.618 59.475 58.000 -0.239 0.000 1.282 183 F CB -0.693 38.265 39.000 -0.070 0.000 1.010 183 F HN 0.030 nan 8.300 nan 0.000 0.485 184 S N -0.069 115.688 115.700 0.095 0.000 2.368 184 S HA -0.150 4.229 4.470 -0.151 0.000 0.225 184 S C 1.702 176.303 174.600 0.002 0.000 1.030 184 S CA 0.928 59.158 58.200 0.050 0.000 0.999 184 S CB -0.332 62.899 63.200 0.051 0.000 0.844 184 S HN 0.341 nan 8.310 nan 0.000 0.459 185 R N 1.687 122.167 120.500 -0.033 0.000 2.369 185 R HA 0.171 4.421 4.340 -0.151 0.000 0.200 185 R C 0.769 177.022 176.300 -0.078 0.000 1.046 185 R CA 0.727 56.798 56.100 -0.047 0.000 1.057 185 R CB -1.116 29.158 30.300 -0.043 0.000 0.888 185 R HN 0.421 nan 8.270 nan 0.000 0.474 186 K N 0.000 120.350 120.400 -0.084 0.000 2.780 186 K HA 0.000 4.230 4.320 -0.151 0.000 0.191 186 K CA 0.000 56.244 56.287 -0.071 0.000 0.838 186 K CB 0.000 32.481 32.500 -0.031 0.000 1.064 186 K HN 0.000 nan 8.250 nan 0.000 0.543