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 1nfr_1_B DATA FIRST_RESID 2 DATA SEQUENCE SGRLTGKVAL VSGGARGXGA SHVRAXVAEG AKVVFGDILD EEGKAXAAEL DATA SEQUENCE ADAARYVHLD VTQPAQWKAA VDTAVTAFGG LHVLVNNAGI LNIGTIEDYA DATA SEQUENCE LTEWQRILDV NLTGVFLGIR AVVKPXKEAG RGSIINISSI EGLAGTVACH DATA SEQUENCE GYTATKFAVR GLTKSTALEL GPSGIRVNSI HPGLVKTPXT DWVPEDIFQT DATA SEQUENCE ALGRAAEPVE VSNLVVYLAS DESSYSTGAE FVVDGGTVAG LAHN 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.594 174.600 -0.009 0.000 1.055 2 S CA 0.000 58.196 58.200 -0.006 0.000 1.107 2 S CB 0.000 63.196 63.200 -0.006 0.000 0.593 3 G N 3.608 112.399 108.800 -0.015 0.000 2.168 3 G HA2 -0.294 3.665 3.960 -0.000 0.000 0.263 3 G HA3 -0.294 3.665 3.960 -0.000 0.000 0.263 3 G C 0.660 175.547 174.900 -0.023 0.000 0.977 3 G CA 0.858 45.947 45.100 -0.019 0.000 0.659 3 G HN 0.811 nan 8.290 nan 0.000 0.533 4 R N -0.595 119.893 120.500 -0.020 0.000 2.237 4 R HA 0.220 4.560 4.340 -0.000 0.000 0.219 4 R C 1.819 178.097 176.300 -0.038 0.000 1.080 4 R CA 1.091 57.178 56.100 -0.022 0.000 0.995 4 R CB -0.088 30.207 30.300 -0.008 0.000 0.875 4 R HN 0.509 nan 8.270 nan 0.000 0.462 5 L N 0.123 121.321 121.223 -0.042 0.000 2.959 5 L HA 0.185 4.525 4.340 -0.000 0.000 0.259 5 L C -0.101 176.732 176.870 -0.061 0.000 1.185 5 L CA -0.336 54.471 54.840 -0.055 0.000 0.998 5 L CB 0.873 42.903 42.059 -0.050 0.000 1.337 5 L HN -0.051 nan 8.230 nan 0.000 0.555 6 T N 0.743 115.264 114.554 -0.054 0.000 2.933 6 T HA 0.220 4.570 4.350 -0.000 0.000 0.306 6 T C 1.284 175.943 174.700 -0.068 0.000 1.045 6 T CA 1.349 63.418 62.100 -0.053 0.000 1.143 6 T CB 0.903 69.747 68.868 -0.039 0.000 1.003 6 T HN 0.633 nan 8.240 nan 0.000 0.540 7 G N 2.734 111.496 108.800 -0.063 0.000 2.199 7 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.254 7 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.254 7 G C 0.064 174.895 174.900 -0.115 0.000 0.982 7 G CA 0.079 45.134 45.100 -0.074 0.000 0.632 7 G HN 0.665 nan 8.290 nan 0.000 0.529 8 K N 0.119 120.464 120.400 -0.093 0.000 2.138 8 K HA 0.657 4.976 4.320 -0.000 0.000 0.263 8 K C -0.284 176.376 176.600 0.100 0.000 0.965 8 K CA -0.725 55.541 56.287 -0.036 0.000 0.868 8 K CB 2.668 35.129 32.500 -0.065 0.000 1.083 8 K HN 0.037 nan 8.250 nan 0.000 0.443 9 V N 1.819 121.944 119.914 0.351 0.000 2.513 9 V HA 0.648 4.768 4.120 -0.000 0.000 0.299 9 V C -0.445 175.711 176.094 0.102 0.000 1.035 9 V CA -0.751 61.628 62.300 0.132 0.000 0.889 9 V CB 1.448 33.351 31.823 0.134 0.000 0.988 9 V HN 0.943 nan 8.190 nan 0.000 0.440 10 A N 4.231 127.086 122.820 0.057 0.000 2.423 10 A HA 0.971 5.291 4.320 -0.000 0.000 0.304 10 A C -1.531 176.124 177.584 0.119 0.000 1.104 10 A CA -0.649 51.434 52.037 0.077 0.000 0.757 10 A CB 1.830 20.862 19.000 0.054 0.000 1.313 10 A HN 0.859 nan 8.150 nan 0.000 0.423 11 L N 1.499 122.799 121.223 0.130 0.000 2.376 11 L HA 0.704 5.044 4.340 -0.000 0.000 0.275 11 L C -1.442 175.535 176.870 0.178 0.000 0.987 11 L CA -0.331 54.608 54.840 0.165 0.000 0.828 11 L CB 1.833 43.999 42.059 0.179 0.000 1.249 11 L HN 0.397 nan 8.230 nan 0.000 0.409 12 V N 4.227 124.259 119.914 0.196 0.000 2.378 12 V HA 0.532 4.651 4.120 -0.000 0.000 0.288 12 V C 0.175 176.374 176.094 0.174 0.000 1.016 12 V CA -0.394 62.025 62.300 0.198 0.000 0.840 12 V CB 1.583 33.529 31.823 0.205 0.000 0.994 12 V HN 0.911 nan 8.190 nan 0.000 0.431 13 S N 3.329 119.123 115.700 0.156 0.000 2.584 13 S HA 0.564 5.034 4.470 -0.000 0.000 0.273 13 S C 1.058 175.714 174.600 0.092 0.000 1.311 13 S CA 0.306 58.540 58.200 0.057 0.000 1.034 13 S CB 1.272 64.546 63.200 0.123 0.000 0.939 13 S HN 2.253 nan 8.310 nan 0.000 0.513 14 G N 1.739 110.570 108.800 0.051 0.000 2.273 14 G HA2 -0.148 3.812 3.960 -0.000 0.000 0.280 14 G HA3 -0.148 3.812 3.960 -0.000 0.000 0.280 14 G C 0.641 175.608 174.900 0.111 0.000 1.047 14 G CA 0.029 45.175 45.100 0.076 0.000 0.869 14 G HN 1.580 nan 8.290 nan 0.000 0.502 15 G N -1.002 107.915 108.800 0.196 0.000 3.233 15 G HA2 0.504 4.464 3.960 -0.000 0.000 0.227 15 G HA3 0.504 4.464 3.960 -0.000 0.000 0.227 15 G C 1.431 176.447 174.900 0.194 0.000 1.175 15 G CA 1.329 46.544 45.100 0.191 0.000 0.781 15 G HN 1.295 nan 8.290 nan 0.000 0.542 16 A N 0.651 123.598 122.820 0.212 0.000 1.970 16 A HA 0.334 4.654 4.320 -0.000 0.000 0.216 16 A C 1.626 179.221 177.584 0.017 0.000 1.170 16 A CA 1.170 53.288 52.037 0.137 0.000 0.645 16 A CB -0.019 19.035 19.000 0.090 0.000 0.816 16 A HN 0.551 nan 8.150 nan 0.000 0.447 17 R N -3.912 116.589 120.500 0.000 0.000 2.909 17 R HA 0.532 4.872 4.340 -0.000 0.000 0.262 17 R C 0.522 176.792 176.300 -0.049 0.000 1.095 17 R CA -0.288 55.794 56.100 -0.030 0.000 0.965 17 R CB -0.387 29.907 30.300 -0.011 0.000 1.300 17 R HN 1.173 nan 8.270 nan 0.000 0.442 21 A N 1.072 123.775 122.820 -0.196 0.000 1.902 21 A HA 0.109 4.429 4.320 -0.000 0.000 0.217 21 A C 2.513 179.976 177.584 -0.202 0.000 1.181 21 A CA 2.842 54.757 52.037 -0.204 0.000 0.623 21 A CB -0.743 18.166 19.000 -0.151 0.000 0.818 21 A HN 0.900 nan 8.150 nan 0.000 0.443 22 S N -1.251 114.317 115.700 -0.220 0.000 2.368 22 S HA -0.191 4.279 4.470 -0.000 0.000 0.225 22 S C 2.033 176.602 174.600 -0.050 0.000 1.030 22 S CA 1.511 59.623 58.200 -0.148 0.000 0.999 22 S CB -0.547 62.562 63.200 -0.151 0.000 0.844 22 S HN 0.724 nan 8.310 nan 0.000 0.459 23 H N 0.702 119.742 119.070 -0.049 0.000 2.357 23 H HA 0.041 4.597 4.556 -0.000 0.000 0.301 23 H C 2.346 177.635 175.328 -0.065 0.000 1.082 23 H CA 1.421 57.444 56.048 -0.041 0.000 1.342 23 H CB -1.071 28.680 29.762 -0.018 0.000 1.389 23 H HN 0.275 nan 8.280 nan 0.000 0.511 24 V N 1.427 121.337 119.914 -0.006 0.000 2.255 24 V HA -0.264 3.856 4.120 -0.000 0.000 0.247 24 V C 2.562 178.590 176.094 -0.110 0.000 1.051 24 V CA 1.956 64.186 62.300 -0.116 0.000 1.018 24 V CB -0.370 31.224 31.823 -0.383 0.000 0.641 24 V HN 0.357 nan 8.190 nan 0.000 0.445 25 R N 0.153 120.583 120.500 -0.118 0.000 2.075 25 R HA 0.046 4.386 4.340 -0.000 0.000 0.232 25 R C 1.408 177.683 176.300 -0.041 0.000 1.126 25 R CA 0.958 57.008 56.100 -0.084 0.000 0.963 25 R CB -0.457 29.793 30.300 -0.083 0.000 0.858 25 R HN 0.538 nan 8.270 nan 0.000 0.435 29 A N -0.046 122.757 122.820 -0.029 0.000 2.076 29 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 29 A C 1.463 179.035 177.584 -0.020 0.000 1.160 29 A CA 1.906 53.930 52.037 -0.022 0.000 0.653 29 A CB -0.189 18.800 19.000 -0.017 0.000 0.801 29 A HN 0.524 nan 8.150 nan 0.000 0.455 30 E N -1.194 118.991 120.200 -0.024 0.000 2.437 30 E HA 0.278 4.628 4.350 -0.000 0.000 0.195 30 E C 0.994 177.574 176.600 -0.033 0.000 1.029 30 E CA 0.468 56.854 56.400 -0.024 0.000 0.948 30 E CB -0.228 29.460 29.700 -0.021 0.000 1.082 30 E HN 0.723 nan 8.360 nan 0.000 0.456 31 G N 0.954 109.731 108.800 -0.038 0.000 2.143 31 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.249 31 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.249 31 G C 0.477 175.336 174.900 -0.068 0.000 0.981 31 G CA 0.221 45.293 45.100 -0.046 0.000 0.665 31 G HN 0.495 nan 8.290 nan 0.000 0.528 32 A N -0.251 122.523 122.820 -0.076 0.000 2.293 32 A HA 0.756 5.076 4.320 -0.000 0.000 0.302 32 A C 0.285 177.759 177.584 -0.183 0.000 1.119 32 A CA -0.387 51.587 52.037 -0.103 0.000 0.823 32 A CB 0.784 19.742 19.000 -0.071 0.000 1.097 32 A HN 0.147 nan 8.150 nan 0.000 0.491 33 K N 1.025 121.237 120.400 -0.314 0.000 2.183 33 K HA 0.544 4.864 4.320 -0.000 0.000 0.274 33 K C -1.093 175.207 176.600 -0.499 0.000 1.009 33 K CA -0.349 55.515 56.287 -0.705 0.000 0.888 33 K CB 1.490 33.145 32.500 -1.409 0.000 1.078 33 K HN 0.348 nan 8.250 nan 0.000 0.459 34 V N 2.798 122.547 119.914 -0.275 0.000 2.531 34 V HA 0.339 4.459 4.120 -0.000 0.000 0.301 34 V C -0.284 176.019 176.094 0.347 0.000 1.034 34 V CA -1.091 61.243 62.300 0.056 0.000 0.865 34 V CB 2.119 33.990 31.823 0.080 0.000 0.995 34 V HN 0.381 nan 8.190 nan 0.000 0.424 35 V N 6.008 126.134 119.914 0.354 0.000 2.370 35 V HA 0.574 4.694 4.120 -0.000 0.000 0.283 35 V C -0.482 175.800 176.094 0.314 0.000 1.023 35 V CA -0.413 62.080 62.300 0.323 0.000 0.857 35 V CB 1.068 33.019 31.823 0.212 0.000 0.985 35 V HN 0.783 nan 8.190 nan 0.000 0.443 36 F N 2.448 122.454 119.950 0.093 0.000 2.529 36 F HA 0.956 5.483 4.527 -0.000 0.000 0.320 36 F C 0.261 176.070 175.800 0.014 0.000 1.118 36 F CA -0.776 57.269 58.000 0.076 0.000 0.915 36 F CB 1.702 40.778 39.000 0.126 0.000 1.161 36 F HN 0.562 nan 8.300 nan 0.000 0.445 37 G N 1.522 110.294 108.800 -0.047 0.000 2.454 37 G HA2 0.584 4.544 3.960 -0.000 0.000 0.329 37 G HA3 0.584 4.544 3.960 -0.000 0.000 0.329 37 G C -2.031 172.821 174.900 -0.080 0.000 1.177 37 G CA -0.425 44.509 45.100 -0.276 0.000 0.951 37 G HN 0.827 nan 8.290 nan 0.000 0.485 38 D N -0.860 119.462 120.400 -0.131 0.000 2.865 38 D HA 0.108 4.747 4.640 -0.000 0.000 0.343 38 D C 0.529 176.716 176.300 -0.190 0.000 1.372 38 D CA -0.366 53.618 54.000 -0.026 0.000 0.862 38 D CB 1.400 42.327 40.800 0.213 0.000 1.425 38 D HN 0.405 nan 8.370 nan 0.000 0.501 39 I N -0.936 119.581 120.570 -0.088 0.000 4.154 39 I HA 0.339 4.509 4.170 -0.000 0.000 0.334 39 I C 0.162 176.349 176.117 0.117 0.000 1.371 39 I CA -0.137 61.113 61.300 -0.084 0.000 1.110 39 I CB 0.395 38.374 38.000 -0.036 0.000 1.085 39 I HN -0.013 nan 8.210 nan 0.000 0.398 40 L N 2.769 124.062 121.223 0.116 0.000 2.512 40 L HA 0.303 4.642 4.340 -0.000 0.000 0.247 40 L C 0.517 177.422 176.870 0.058 0.000 1.204 40 L CA -0.352 54.537 54.840 0.081 0.000 1.153 40 L CB 0.032 42.112 42.059 0.035 0.000 1.415 40 L HN 0.063 nan 8.230 nan 0.000 0.406 41 D N 0.934 121.435 120.400 0.168 0.000 2.116 41 D HA -0.210 4.430 4.640 -0.000 0.000 0.193 41 D C 1.706 177.967 176.300 -0.065 0.000 0.998 41 D CA 1.519 55.621 54.000 0.171 0.000 0.836 41 D CB 0.349 41.304 40.800 0.258 0.000 0.951 41 D HN 0.415 nan 8.370 nan 0.000 0.449 42 E N 1.021 121.205 120.200 -0.028 0.000 2.038 42 E HA -0.166 4.184 4.350 -0.000 0.000 0.195 42 E C 2.103 178.640 176.600 -0.106 0.000 1.000 42 E CA 1.004 57.374 56.400 -0.049 0.000 0.803 42 E CB -0.323 29.365 29.700 -0.019 0.000 0.750 42 E HN 0.431 nan 8.360 nan 0.000 0.448 43 E N -0.472 119.663 120.200 -0.109 0.000 2.077 43 E HA -0.120 4.230 4.350 -0.000 0.000 0.193 43 E C 2.124 178.596 176.600 -0.213 0.000 0.989 43 E CA 0.984 57.315 56.400 -0.115 0.000 0.800 43 E CB -0.316 29.344 29.700 -0.067 0.000 0.746 43 E HN 0.370 nan 8.360 nan 0.000 0.452 44 G N 1.337 109.838 108.800 -0.498 0.000 2.418 44 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 44 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 44 G C 1.399 175.842 174.900 -0.763 0.000 1.158 44 G CA 0.592 45.057 45.100 -1.059 0.000 0.771 44 G HN 0.125 nan 8.290 nan 0.000 0.545 45 K N 0.635 120.711 120.400 -0.540 0.000 2.288 45 K HA 0.259 4.579 4.320 -0.000 0.000 0.201 45 K C 1.684 178.256 176.600 -0.047 0.000 1.048 45 K CA 0.265 56.464 56.287 -0.147 0.000 0.956 45 K CB 0.029 32.504 32.500 -0.042 0.000 0.746 45 K HN 0.349 nan 8.250 nan 0.000 0.461 49 A N 1.535 124.418 122.820 0.105 0.000 1.873 49 A HA -0.048 4.272 4.320 -0.000 0.000 0.215 49 A C 1.822 179.443 177.584 0.061 0.000 1.186 49 A CA 1.977 54.055 52.037 0.069 0.000 0.616 49 A CB -0.705 18.320 19.000 0.043 0.000 0.823 49 A HN 0.796 nan 8.150 nan 0.000 0.442 50 E N -0.518 119.712 120.200 0.050 0.000 2.106 50 E HA -0.154 4.196 4.350 -0.000 0.000 0.192 50 E C 1.535 178.159 176.600 0.041 0.000 0.984 50 E CA 1.220 57.640 56.400 0.033 0.000 0.806 50 E CB -0.411 29.297 29.700 0.013 0.000 0.750 50 E HN 0.371 nan 8.360 nan 0.000 0.458 51 L N 0.707 121.968 121.223 0.062 0.000 2.217 51 L HA 0.081 4.421 4.340 -0.000 0.000 0.211 51 L C 1.500 178.425 176.870 0.092 0.000 1.107 51 L CA 1.241 56.122 54.840 0.069 0.000 0.783 51 L CB -0.918 41.195 42.059 0.091 0.000 0.919 51 L HN 0.423 nan 8.230 nan 0.000 0.442 52 A N 0.674 123.558 122.820 0.105 0.000 5.479 52 A HA -0.399 3.921 4.320 -0.000 0.000 0.301 52 A C 1.591 179.258 177.584 0.137 0.000 1.961 52 A CA 1.467 53.565 52.037 0.102 0.000 0.716 52 A CB -1.920 17.123 19.000 0.073 0.000 1.266 52 A HN 0.527 nan 8.150 nan 0.000 0.372 53 D N 0.532 121.007 120.400 0.125 0.000 2.351 53 D HA 0.128 4.768 4.640 -0.000 0.000 0.216 53 D C 1.510 177.961 176.300 0.252 0.000 0.968 53 D CA 1.667 55.769 54.000 0.170 0.000 0.899 53 D CB -0.482 40.396 40.800 0.129 0.000 0.907 53 D HN 1.230 nan 8.370 nan 0.000 0.514 54 A N 0.272 123.192 122.820 0.167 0.000 2.208 54 A HA 0.491 4.810 4.320 -0.000 0.000 0.209 54 A C 1.224 178.875 177.584 0.111 0.000 1.161 54 A CA 0.615 52.700 52.037 0.080 0.000 0.782 54 A CB 0.081 19.090 19.000 0.015 0.000 0.816 54 A HN 0.451 nan 8.150 nan 0.000 0.477 55 A N -0.734 122.272 122.820 0.311 0.000 2.564 55 A HA 0.860 5.180 4.320 -0.000 0.000 0.288 55 A C -0.945 176.927 177.584 0.479 0.000 1.164 55 A CA -0.793 51.507 52.037 0.438 0.000 0.712 55 A CB 1.171 20.426 19.000 0.425 0.000 1.303 55 A HN 0.083 nan 8.150 nan 0.000 0.418 56 R N -0.157 120.595 120.500 0.421 0.000 2.508 56 R HA 0.252 4.592 4.340 -0.000 0.000 0.283 56 R C -2.203 173.988 176.300 -0.182 0.000 1.120 56 R CA -0.326 55.854 56.100 0.133 0.000 0.958 56 R CB 1.242 31.566 30.300 0.040 0.000 1.215 56 R HN 0.773 nan 8.270 nan 0.000 0.427 57 Y N 3.282 123.306 120.300 -0.461 0.000 2.308 57 Y HA 0.511 5.060 4.550 -0.000 0.000 0.329 57 Y C -0.255 175.390 175.900 -0.425 0.000 1.111 57 Y CA -0.611 56.972 58.100 -0.862 0.000 1.179 57 Y CB 1.134 39.189 38.460 -0.675 0.000 1.201 57 Y HN 0.335 nan 8.280 nan 0.000 0.483 58 V N 3.962 123.096 119.914 -1.299 0.000 2.841 58 V HA 0.373 4.493 4.120 -0.000 0.000 0.310 58 V C -0.739 174.701 176.094 -1.091 0.000 1.090 58 V CA -0.997 60.765 62.300 -0.898 0.000 0.930 58 V CB 1.583 33.119 31.823 -0.478 0.000 1.014 58 V HN 0.940 nan 8.190 nan 0.000 0.425 59 H N 4.415 123.062 119.070 -0.705 0.000 2.848 59 H HA 0.575 5.131 4.556 -0.000 0.000 0.317 59 H C -1.438 173.676 175.328 -0.356 0.000 1.046 59 H CA 0.029 55.816 56.048 -0.435 0.000 1.470 59 H CB 1.580 31.220 29.762 -0.204 0.000 1.483 59 H HN 0.748 nan 8.280 nan 0.000 0.548 60 L N 6.827 127.610 121.223 -0.732 0.000 2.541 60 L HA 0.220 4.559 4.340 -0.000 0.000 0.266 60 L C -1.386 175.152 176.870 -0.554 0.000 0.966 60 L CA -0.602 53.889 54.840 -0.582 0.000 0.871 60 L CB 1.626 43.315 42.059 -0.615 0.000 1.232 60 L HN 0.589 nan 8.230 nan 0.000 0.408 61 D N 3.794 123.957 120.400 -0.396 0.000 2.396 61 D HA 0.132 4.771 4.640 -0.000 0.000 0.225 61 D C 1.399 177.574 176.300 -0.207 0.000 1.121 61 D CA -0.022 53.844 54.000 -0.224 0.000 0.853 61 D CB 1.615 42.377 40.800 -0.063 0.000 1.043 61 D HN 0.512 nan 8.370 nan 0.000 0.500 62 V N 2.393 122.197 119.914 -0.183 0.000 2.794 62 V HA -0.219 3.901 4.120 -0.000 0.000 0.260 62 V C 1.696 177.989 176.094 0.331 0.000 1.103 62 V CA 2.252 64.575 62.300 0.039 0.000 1.125 62 V CB -1.676 30.289 31.823 0.237 0.000 0.702 62 V HN 0.660 nan 8.190 nan 0.000 0.494 63 T N -3.658 110.990 114.554 0.156 0.000 3.129 63 T HA 0.175 4.525 4.350 -0.000 0.000 0.251 63 T C 0.749 175.541 174.700 0.154 0.000 1.117 63 T CA 0.181 62.378 62.100 0.161 0.000 1.034 63 T CB -0.124 68.802 68.868 0.097 0.000 0.968 63 T HN 0.484 nan 8.240 nan 0.000 0.526 64 Q N 2.224 122.110 119.800 0.143 0.000 2.400 64 Q HA 0.372 4.712 4.340 -0.000 0.000 0.255 64 Q C -1.788 174.335 176.000 0.205 0.000 1.008 64 Q CA -2.864 53.011 55.803 0.120 0.000 0.841 64 Q CB 2.101 30.869 28.738 0.050 0.000 1.220 64 Q HN 0.118 nan 8.270 nan 0.000 0.474 65 P HA -0.206 nan 4.420 nan 0.000 0.218 65 P C 0.461 177.855 177.300 0.157 0.000 1.148 65 P CA 1.178 64.399 63.100 0.202 0.000 0.822 65 P CB 0.399 32.151 31.700 0.087 0.000 0.784 66 A N 0.174 123.049 122.820 0.092 0.000 1.969 66 A HA -0.199 4.121 4.320 -0.000 0.000 0.218 66 A C 2.346 179.957 177.584 0.046 0.000 1.169 66 A CA 1.372 53.442 52.037 0.056 0.000 0.635 66 A CB -1.191 17.828 19.000 0.031 0.000 0.810 66 A HN 0.213 nan 8.150 nan 0.000 0.445 67 Q N -1.975 117.844 119.800 0.032 0.000 2.172 67 Q HA -0.172 4.168 4.340 -0.000 0.000 0.200 67 Q C 1.887 177.846 176.000 -0.068 0.000 0.964 67 Q CA 1.227 57.002 55.803 -0.047 0.000 0.855 67 Q CB -0.183 28.493 28.738 -0.103 0.000 0.918 67 Q HN 0.881 nan 8.270 nan 0.000 0.444 68 W N 1.565 122.838 121.300 -0.044 0.000 2.358 68 W HA -0.152 4.507 4.660 -0.000 0.000 0.303 68 W C 2.401 178.887 176.519 -0.054 0.000 1.208 68 W CA 1.094 58.407 57.345 -0.053 0.000 1.274 68 W CB 0.057 29.484 29.460 -0.055 0.000 1.138 68 W HN 0.067 nan 8.180 nan 0.000 0.515 69 K N 0.390 120.906 120.400 0.194 0.000 2.032 69 K HA -0.227 4.092 4.320 -0.000 0.000 0.209 69 K C 2.136 178.761 176.600 0.042 0.000 1.048 69 K CA 1.861 58.202 56.287 0.091 0.000 0.927 69 K CB -0.460 32.071 32.500 0.053 0.000 0.712 69 K HN 0.082 nan 8.250 nan 0.000 0.441 70 A N 0.909 123.736 122.820 0.012 0.000 1.902 70 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 70 A C 2.321 179.876 177.584 -0.048 0.000 1.181 70 A CA 1.899 53.918 52.037 -0.029 0.000 0.623 70 A CB -0.815 18.156 19.000 -0.049 0.000 0.818 70 A HN 0.512 nan 8.150 nan 0.000 0.443 71 A N -0.646 122.139 122.820 -0.057 0.000 1.933 71 A HA 0.006 4.326 4.320 -0.000 0.000 0.218 71 A C 2.217 179.798 177.584 -0.006 0.000 1.175 71 A CA 1.790 53.780 52.037 -0.078 0.000 0.628 71 A CB -0.831 18.085 19.000 -0.140 0.000 0.814 71 A HN 0.385 nan 8.150 nan 0.000 0.444 72 V N 0.503 120.446 119.914 0.049 0.000 2.358 72 V HA -0.198 3.922 4.120 -0.000 0.000 0.246 72 V C 2.053 178.153 176.094 0.010 0.000 1.047 72 V CA 2.140 64.472 62.300 0.053 0.000 1.035 72 V CB -0.734 31.131 31.823 0.070 0.000 0.658 72 V HN 0.481 nan 8.190 nan 0.000 0.452 73 D N -0.085 120.311 120.400 -0.007 0.000 2.178 73 D HA -0.126 4.514 4.640 -0.000 0.000 0.201 73 D C 2.253 178.523 176.300 -0.051 0.000 0.980 73 D CA 1.675 55.659 54.000 -0.027 0.000 0.842 73 D CB -0.239 40.543 40.800 -0.030 0.000 0.948 73 D HN 0.401 nan 8.370 nan 0.000 0.472 74 T N 0.624 115.141 114.554 -0.062 0.000 2.737 74 T HA -0.097 4.253 4.350 -0.000 0.000 0.265 74 T C 2.042 176.670 174.700 -0.120 0.000 1.038 74 T CA 1.474 63.510 62.100 -0.105 0.000 1.144 74 T CB -0.236 68.562 68.868 -0.116 0.000 0.866 74 T HN 0.186 nan 8.240 nan 0.000 0.434 75 A N 1.077 123.880 122.820 -0.027 0.000 1.858 75 A HA -0.060 4.260 4.320 -0.000 0.000 0.216 75 A C 2.605 180.216 177.584 0.044 0.000 1.190 75 A CA 1.512 53.595 52.037 0.076 0.000 0.617 75 A CB -1.143 17.938 19.000 0.134 0.000 0.827 75 A HN 0.327 nan 8.150 nan 0.000 0.443 76 V N 0.662 120.578 119.914 0.003 0.000 2.255 76 V HA -0.278 3.842 4.120 -0.000 0.000 0.247 76 V C 3.076 179.155 176.094 -0.025 0.000 1.051 76 V CA 2.685 64.980 62.300 -0.008 0.000 1.018 76 V CB -1.518 30.292 31.823 -0.021 0.000 0.641 76 V HN 0.868 nan 8.190 nan 0.000 0.445 77 T N -0.958 113.559 114.554 -0.062 0.000 2.737 77 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 77 T C 1.938 176.556 174.700 -0.136 0.000 1.038 77 T CA 1.513 63.565 62.100 -0.081 0.000 1.144 77 T CB -0.555 68.262 68.868 -0.085 0.000 0.866 77 T HN 0.454 nan 8.240 nan 0.000 0.434 78 A N 0.594 123.253 122.820 -0.269 0.000 1.930 78 A HA 0.269 4.589 4.320 -0.000 0.000 0.217 78 A C 1.795 179.066 177.584 -0.523 0.000 1.175 78 A CA 0.933 52.660 52.037 -0.516 0.000 0.627 78 A CB -0.737 17.729 19.000 -0.889 0.000 0.815 78 A HN 0.646 nan 8.150 nan 0.000 0.443 79 F N -2.297 117.661 119.950 0.014 0.000 2.706 79 F HA 0.395 4.922 4.527 -0.000 0.000 0.313 79 F C 1.691 177.510 175.800 0.031 0.000 1.096 79 F CA 0.363 58.380 58.000 0.028 0.000 1.219 79 F CB 0.919 39.943 39.000 0.039 0.000 1.051 79 F HN 0.367 nan 8.300 nan 0.000 0.568 80 G N 0.776 109.662 108.800 0.142 0.000 2.175 80 G HA2 0.048 4.008 3.960 -0.000 0.000 0.244 80 G HA3 0.048 4.008 3.960 -0.000 0.000 0.244 80 G C 0.394 175.335 174.900 0.069 0.000 0.982 80 G CA -0.212 44.947 45.100 0.098 0.000 0.641 80 G HN 0.978 nan 8.290 nan 0.000 0.527 81 G N -1.628 107.199 108.800 0.046 0.000 2.324 81 G HA2 0.585 4.545 3.960 -0.000 0.000 0.293 81 G HA3 0.585 4.545 3.960 -0.000 0.000 0.293 81 G C -2.164 172.606 174.900 -0.216 0.000 1.297 81 G CA 0.069 45.111 45.100 -0.097 0.000 0.853 81 G HN 1.466 nan 8.290 nan 0.000 0.535 82 L N 0.097 121.055 121.223 -0.441 0.000 2.470 82 L HA 0.770 5.110 4.340 -0.000 0.000 0.268 82 L C 0.183 176.733 176.870 -0.534 0.000 0.964 82 L CA -0.669 53.955 54.840 -0.359 0.000 0.839 82 L CB 1.753 43.741 42.059 -0.119 0.000 1.276 82 L HN 0.766 nan 8.230 nan 0.000 0.403 83 H N 3.720 122.802 119.070 0.021 0.000 3.440 83 H HA 0.444 5.000 4.556 0.000 0.000 0.259 83 H C -0.625 174.697 175.328 -0.010 0.000 1.120 83 H CA 0.213 56.260 56.048 -0.001 0.000 1.191 83 H CB 1.330 31.086 29.762 -0.010 0.000 1.537 83 H HN 0.258 nan 8.280 nan 0.000 0.547 84 V N 2.227 122.194 119.914 0.088 0.000 2.760 84 V HA 0.286 4.406 4.120 -0.000 0.000 0.309 84 V C -1.098 175.024 176.094 0.047 0.000 1.077 84 V CA -0.880 61.450 62.300 0.049 0.000 0.910 84 V CB 3.082 34.928 31.823 0.038 0.000 1.008 84 V HN 0.041 nan 8.190 nan 0.000 0.424 85 L N 5.548 126.791 121.223 0.034 0.000 2.406 85 L HA 0.747 5.086 4.340 -0.000 0.000 0.272 85 L C -0.948 175.953 176.870 0.052 0.000 0.980 85 L CA -0.142 54.735 54.840 0.062 0.000 0.831 85 L CB 1.989 44.071 42.059 0.038 0.000 1.253 85 L HN 0.435 nan 8.230 nan 0.000 0.406 86 V N 4.923 124.890 119.914 0.088 0.000 2.293 86 V HA 0.408 4.528 4.120 -0.000 0.000 0.275 86 V C 0.129 176.305 176.094 0.136 0.000 1.021 86 V CA -0.643 61.700 62.300 0.071 0.000 0.815 86 V CB 0.880 32.739 31.823 0.060 0.000 1.025 86 V HN 0.694 nan 8.190 nan 0.000 0.448 87 N N 4.648 123.416 118.700 0.113 0.000 2.739 87 N HA 0.052 4.791 4.740 -0.000 0.000 0.266 87 N C 1.019 176.609 175.510 0.134 0.000 1.168 87 N CA 0.171 53.315 53.050 0.157 0.000 1.055 87 N CB 0.269 38.813 38.487 0.095 0.000 1.393 87 N HN 0.693 nan 8.380 nan 0.000 0.514 88 N N 0.882 119.680 118.700 0.163 0.000 2.388 88 N HA -0.003 4.737 4.740 -0.000 0.000 0.176 88 N C 0.110 175.698 175.510 0.130 0.000 1.062 88 N CA -0.117 53.025 53.050 0.153 0.000 0.895 88 N CB 0.428 39.042 38.487 0.211 0.000 1.018 88 N HN 0.279 nan 8.380 nan 0.000 0.456 89 A N 0.463 123.362 122.820 0.132 0.000 2.540 89 A HA 0.489 4.809 4.320 -0.000 0.000 0.239 89 A C 0.561 178.211 177.584 0.110 0.000 1.061 89 A CA 0.711 52.811 52.037 0.106 0.000 0.758 89 A CB -0.201 18.852 19.000 0.087 0.000 0.991 89 A HN 0.431 nan 8.150 nan 0.000 0.502 90 G N 0.447 109.312 108.800 0.108 0.000 2.547 90 G HA2 0.579 4.539 3.960 -0.000 0.000 0.291 90 G HA3 0.579 4.539 3.960 -0.000 0.000 0.291 90 G C -0.860 174.128 174.900 0.147 0.000 1.471 90 G CA -0.093 45.083 45.100 0.128 0.000 0.798 90 G HN 1.599 nan 8.290 nan 0.000 0.504 91 I N -2.105 118.574 120.570 0.183 0.000 3.174 91 I HA 0.945 5.115 4.170 -0.000 0.000 0.313 91 I C -1.713 174.563 176.117 0.265 0.000 1.155 91 I CA -1.517 59.891 61.300 0.181 0.000 0.977 91 I CB 2.474 40.555 38.000 0.135 0.000 1.248 91 I HN 0.649 nan 8.210 nan 0.000 0.453 92 L N 3.796 125.126 121.223 0.178 0.000 2.409 92 L HA 0.655 4.995 4.340 -0.000 0.000 0.272 92 L C -1.625 175.310 176.870 0.109 0.000 0.980 92 L CA 0.033 54.932 54.840 0.098 0.000 0.826 92 L CB 1.680 43.676 42.059 -0.105 0.000 1.268 92 L HN 0.937 nan 8.230 nan 0.000 0.407 93 N N 4.764 123.558 118.700 0.156 0.000 2.357 93 N HA 0.756 5.496 4.740 -0.000 0.000 0.284 93 N C -1.037 174.579 175.510 0.178 0.000 1.236 93 N CA -0.689 52.473 53.050 0.187 0.000 0.774 93 N CB 1.736 40.389 38.487 0.277 0.000 1.534 93 N HN 0.744 nan 8.380 nan 0.000 0.478 94 I N -4.390 116.269 120.570 0.148 0.000 3.174 94 I HA 1.014 5.184 4.170 -0.000 0.000 0.313 94 I C -0.354 175.819 176.117 0.092 0.000 1.155 94 I CA -1.114 60.199 61.300 0.021 0.000 0.977 94 I CB 2.238 40.235 38.000 -0.005 0.000 1.248 94 I HN 0.829 nan 8.210 nan 0.000 0.453 95 G N 1.056 109.830 108.800 -0.043 0.000 2.368 95 G HA2 0.377 4.337 3.960 -0.000 0.000 0.301 95 G HA3 0.377 4.337 3.960 -0.000 0.000 0.301 95 G C -0.753 174.177 174.900 0.049 0.000 1.640 95 G CA -0.258 44.900 45.100 0.097 0.000 0.941 95 G HN 1.039 nan 8.290 nan 0.000 0.695 96 T N -0.342 114.284 114.554 0.120 0.000 2.813 96 T HA 0.419 4.769 4.350 -0.000 0.000 0.297 96 T C 1.966 176.795 174.700 0.215 0.000 1.036 96 T CA -0.038 62.162 62.100 0.167 0.000 1.044 96 T CB 0.870 69.802 68.868 0.108 0.000 0.993 96 T HN 0.559 nan 8.240 nan 0.000 0.535 97 I N 0.701 121.371 120.570 0.166 0.000 2.236 97 I HA -0.252 3.918 4.170 -0.000 0.000 0.249 97 I C 2.416 178.560 176.117 0.046 0.000 1.102 97 I CA 1.796 63.099 61.300 0.004 0.000 1.365 97 I CB -0.422 37.504 38.000 -0.124 0.000 1.051 97 I HN 0.736 nan 8.210 nan 0.000 0.420 98 E N 0.072 120.307 120.200 0.059 0.000 2.216 98 E HA -0.159 4.191 4.350 -0.000 0.000 0.192 98 E C 1.585 178.230 176.600 0.074 0.000 0.973 98 E CA 1.031 57.459 56.400 0.046 0.000 0.851 98 E CB -0.102 29.615 29.700 0.027 0.000 0.804 98 E HN 0.594 nan 8.360 nan 0.000 0.477 99 D N -0.694 119.770 120.400 0.108 0.000 2.333 99 D HA -0.156 4.484 4.640 -0.000 0.000 0.208 99 D C -0.017 176.390 176.300 0.178 0.000 0.984 99 D CA -0.096 53.972 54.000 0.113 0.000 0.873 99 D CB -0.068 40.788 40.800 0.094 0.000 0.935 99 D HN 0.043 nan 8.370 nan 0.000 0.521 100 Y N 1.792 122.136 120.300 0.073 0.000 2.569 100 Y HA 0.386 4.936 4.550 -0.000 0.000 0.332 100 Y C 0.071 176.022 175.900 0.084 0.000 1.120 100 Y CA -1.241 56.921 58.100 0.103 0.000 1.416 100 Y CB 0.099 38.662 38.460 0.173 0.000 1.210 100 Y HN 0.111 nan 8.280 nan 0.000 0.528 101 A N 7.135 129.871 122.820 -0.140 0.000 2.401 101 A HA 0.225 4.545 4.320 -0.000 0.000 0.259 101 A C 1.003 178.449 177.584 -0.230 0.000 1.103 101 A CA -0.485 51.465 52.037 -0.146 0.000 0.789 101 A CB 0.128 19.071 19.000 -0.095 0.000 1.035 101 A HN 1.071 nan 8.150 nan 0.000 0.491 102 L N 2.095 123.258 121.223 -0.100 0.000 2.187 102 L HA -0.212 4.128 4.340 -0.000 0.000 0.213 102 L C 2.787 179.677 176.870 0.032 0.000 1.100 102 L CA 1.971 56.794 54.840 -0.029 0.000 0.765 102 L CB -0.837 41.211 42.059 -0.017 0.000 0.904 102 L HN 1.004 nan 8.230 nan 0.000 0.437 103 T N -3.505 111.037 114.554 -0.021 0.000 2.821 103 T HA -0.162 4.188 4.350 -0.000 0.000 0.267 103 T C 1.564 176.247 174.700 -0.029 0.000 1.046 103 T CA 1.018 63.116 62.100 -0.003 0.000 1.139 103 T CB -0.228 68.633 68.868 -0.011 0.000 0.871 103 T HN 0.410 nan 8.240 nan 0.000 0.454 104 E N 0.020 120.140 120.200 -0.133 0.000 2.106 104 E HA -0.075 4.275 4.350 -0.000 0.000 0.192 104 E C 1.903 178.432 176.600 -0.118 0.000 0.984 104 E CA 0.878 57.175 56.400 -0.171 0.000 0.806 104 E CB -0.237 29.247 29.700 -0.361 0.000 0.750 104 E HN 0.665 nan 8.360 nan 0.000 0.458 105 W N 2.001 123.064 121.300 -0.394 0.000 2.355 105 W HA -0.201 4.459 4.660 -0.000 0.000 0.309 105 W C 1.693 178.229 176.519 0.029 0.000 1.206 105 W CA 1.214 58.512 57.345 -0.079 0.000 1.284 105 W CB -0.057 29.387 29.460 -0.026 0.000 1.145 105 W HN 0.043 nan 8.180 nan 0.000 0.502 106 Q N 0.705 120.577 119.800 0.120 0.000 2.020 106 Q HA -0.227 4.112 4.340 -0.000 0.000 0.202 106 Q C 2.155 178.132 176.000 -0.037 0.000 0.982 106 Q CA 1.960 57.778 55.803 0.025 0.000 0.838 106 Q CB -0.923 27.874 28.738 0.098 0.000 0.899 106 Q HN 0.190 nan 8.270 nan 0.000 0.423 107 R N 1.101 121.601 120.500 -0.001 0.000 2.096 107 R HA -0.114 4.225 4.340 -0.000 0.000 0.240 107 R C 2.088 178.389 176.300 0.002 0.000 1.139 107 R CA 1.515 57.621 56.100 0.009 0.000 0.952 107 R CB -1.003 29.312 30.300 0.024 0.000 0.854 107 R HN 0.388 nan 8.270 nan 0.000 0.436 108 I N -0.477 120.090 120.570 -0.006 0.000 2.439 108 I HA -0.190 3.980 4.170 -0.000 0.000 0.251 108 I C 1.431 177.496 176.117 -0.087 0.000 1.139 108 I CA 0.813 62.116 61.300 0.005 0.000 1.438 108 I CB 0.020 38.071 38.000 0.085 0.000 1.085 108 I HN 0.194 nan 8.210 nan 0.000 0.427 109 L N 0.736 121.832 121.223 -0.212 0.000 2.046 109 L HA -0.253 4.086 4.340 -0.000 0.000 0.208 109 L C 2.024 178.839 176.870 -0.090 0.000 1.077 109 L CA 1.806 56.505 54.840 -0.236 0.000 0.747 109 L CB -0.881 40.969 42.059 -0.348 0.000 0.896 109 L HN 0.239 nan 8.230 nan 0.000 0.432 110 D N -1.080 119.292 120.400 -0.046 0.000 2.104 110 D HA -0.152 4.487 4.640 -0.000 0.000 0.194 110 D C 2.287 178.614 176.300 0.046 0.000 0.994 110 D CA 1.531 55.540 54.000 0.014 0.000 0.830 110 D CB -0.191 40.626 40.800 0.028 0.000 0.959 110 D HN 0.150 nan 8.370 nan 0.000 0.452 111 V N 1.024 120.964 119.914 0.043 0.000 2.273 111 V HA -0.139 3.981 4.120 -0.000 0.000 0.242 111 V C 1.830 177.969 176.094 0.075 0.000 1.035 111 V CA 1.417 63.761 62.300 0.072 0.000 1.013 111 V CB -0.523 31.343 31.823 0.071 0.000 0.652 111 V HN 0.053 nan 8.190 nan 0.000 0.452 112 N N -0.194 118.530 118.700 0.041 0.000 2.331 112 N HA -0.048 4.691 4.740 -0.000 0.000 0.180 112 N C 1.294 176.805 175.510 0.001 0.000 1.019 112 N CA 0.927 53.988 53.050 0.018 0.000 0.881 112 N CB -0.012 38.460 38.487 -0.025 0.000 0.972 112 N HN 0.393 nan 8.380 nan 0.000 0.435 113 L N -0.715 120.505 121.223 -0.005 0.000 2.590 113 L HA 0.237 4.577 4.340 -0.000 0.000 0.181 113 L C 1.767 178.664 176.870 0.045 0.000 1.134 113 L CA 1.374 56.210 54.840 -0.007 0.000 0.850 113 L CB -0.938 41.087 42.059 -0.057 0.000 1.172 113 L HN -0.096 nan 8.230 nan 0.000 0.498 114 T N 0.071 114.657 114.554 0.053 0.000 2.788 114 T HA -0.086 4.264 4.350 -0.000 0.000 0.268 114 T C 1.628 176.417 174.700 0.147 0.000 1.044 114 T CA 1.353 63.522 62.100 0.115 0.000 1.139 114 T CB -0.826 68.097 68.868 0.091 0.000 0.867 114 T HN 0.568 nan 8.240 nan 0.000 0.454 115 G N 0.872 109.760 108.800 0.147 0.000 2.422 115 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.218 115 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.218 115 G C 1.685 176.684 174.900 0.165 0.000 1.146 115 G CA 0.785 46.025 45.100 0.234 0.000 0.769 115 G HN 0.440 nan 8.290 nan 0.000 0.547 116 V N 0.234 120.214 119.914 0.110 0.000 2.358 116 V HA -0.097 4.023 4.120 -0.000 0.000 0.246 116 V C 2.316 178.384 176.094 -0.042 0.000 1.047 116 V CA 1.632 63.956 62.300 0.039 0.000 1.035 116 V CB -0.583 31.271 31.823 0.051 0.000 0.658 116 V HN 0.357 nan 8.190 nan 0.000 0.452 117 F N 0.387 120.256 119.950 -0.135 0.000 2.171 117 F HA -0.129 4.398 4.527 -0.000 0.000 0.300 117 F C 2.006 177.647 175.800 -0.265 0.000 1.090 117 F CA 1.457 59.361 58.000 -0.160 0.000 1.293 117 F CB -0.300 38.641 39.000 -0.098 0.000 1.013 117 F HN 0.026 nan 8.300 nan 0.000 0.486 118 L N -0.612 120.379 121.223 -0.385 0.000 2.141 118 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 118 L C 2.727 178.871 176.870 -1.211 0.000 1.094 118 L CA 1.110 55.557 54.840 -0.654 0.000 0.763 118 L CB -1.526 40.322 42.059 -0.352 0.000 0.908 118 L HN 0.301 nan 8.230 nan 0.000 0.437 119 G N 0.554 108.439 108.800 -1.525 0.000 2.421 119 G HA2 -0.213 3.746 3.960 -0.000 0.000 0.216 119 G HA3 -0.213 3.746 3.960 -0.000 0.000 0.216 119 G C 1.586 175.933 174.900 -0.922 0.000 1.171 119 G CA 0.576 44.421 45.100 -2.092 0.000 0.775 119 G HN 0.258 nan 8.290 nan 0.000 0.543 120 I N 0.196 120.408 120.570 -0.597 0.000 2.226 120 I HA -0.161 4.009 4.170 -0.000 0.000 0.245 120 I C 3.028 178.907 176.117 -0.398 0.000 1.100 120 I CA 1.004 62.079 61.300 -0.374 0.000 1.374 120 I CB -0.206 37.652 38.000 -0.236 0.000 1.057 120 I HN 0.086 nan 8.210 nan 0.000 0.413 121 R N 0.711 120.874 120.500 -0.561 0.000 2.120 121 R HA -0.119 4.220 4.340 -0.000 0.000 0.234 121 R C 2.374 178.481 176.300 -0.322 0.000 1.123 121 R CA 1.416 57.233 56.100 -0.471 0.000 0.975 121 R CB -0.402 29.541 30.300 -0.596 0.000 0.866 121 R HN 0.380 nan 8.270 nan 0.000 0.446 122 A N 0.689 123.292 122.820 -0.362 0.000 1.970 122 A HA -0.066 4.254 4.320 -0.000 0.000 0.216 122 A C 2.182 179.693 177.584 -0.121 0.000 1.170 122 A CA 1.307 53.225 52.037 -0.198 0.000 0.645 122 A CB -0.178 18.739 19.000 -0.138 0.000 0.816 122 A HN 0.245 nan 8.150 nan 0.000 0.447 123 V N -1.475 118.347 119.914 -0.154 0.000 3.506 123 V HA -0.003 4.117 4.120 -0.000 0.000 0.263 123 V C 2.100 178.144 176.094 -0.083 0.000 1.203 123 V CA 1.036 63.284 62.300 -0.087 0.000 1.133 123 V CB -0.897 30.885 31.823 -0.069 0.000 0.802 123 V HN 0.448 nan 8.190 nan 0.000 0.459 124 V N -0.651 119.201 119.914 -0.104 0.000 2.392 124 V HA -0.238 3.882 4.120 -0.000 0.000 0.249 124 V C 2.530 178.590 176.094 -0.057 0.000 1.059 124 V CA 2.547 64.800 62.300 -0.079 0.000 1.051 124 V CB -1.188 30.582 31.823 -0.089 0.000 0.658 124 V HN 0.615 nan 8.190 nan 0.000 0.455 125 K N 1.727 122.093 120.400 -0.057 0.000 1.973 125 K HA -0.028 4.292 4.320 -0.000 0.000 0.212 125 K C -0.941 175.637 176.600 -0.036 0.000 1.047 125 K CA 1.248 57.510 56.287 -0.042 0.000 0.937 125 K CB -1.385 31.091 32.500 -0.039 0.000 0.721 125 K HN 0.545 nan 8.250 nan 0.000 0.440 129 E N 1.519 121.719 120.200 -0.001 0.000 2.106 129 E HA -0.074 4.276 4.350 -0.000 0.000 0.192 129 E C 1.856 178.470 176.600 0.022 0.000 0.984 129 E CA 1.275 57.679 56.400 0.005 0.000 0.806 129 E CB 0.037 29.736 29.700 -0.002 0.000 0.750 129 E HN 0.330 nan 8.360 nan 0.000 0.458 130 A N 0.367 123.209 122.820 0.037 0.000 2.014 130 A HA 0.119 4.439 4.320 -0.000 0.000 0.218 130 A C 2.043 179.665 177.584 0.063 0.000 1.163 130 A CA 1.245 53.330 52.037 0.080 0.000 0.652 130 A CB -0.437 18.663 19.000 0.168 0.000 0.808 130 A HN 0.378 nan 8.150 nan 0.000 0.449 131 G N -1.275 107.551 108.800 0.043 0.000 2.179 131 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.260 131 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.260 131 G C 0.119 175.036 174.900 0.029 0.000 0.977 131 G CA 0.557 45.674 45.100 0.029 0.000 0.641 131 G HN 1.220 nan 8.290 nan 0.000 0.533 132 R N -0.741 119.789 120.500 0.049 0.000 2.508 132 R HA 0.716 5.056 4.340 -0.000 0.000 0.283 132 R C -0.085 176.257 176.300 0.071 0.000 1.120 132 R CA -0.185 55.938 56.100 0.039 0.000 0.958 132 R CB 1.142 31.449 30.300 0.012 0.000 1.215 132 R HN 1.176 nan 8.270 nan 0.000 0.427 133 G N -0.468 108.354 108.800 0.036 0.000 2.684 133 G HA2 0.604 4.564 3.960 -0.000 0.000 0.290 133 G HA3 0.604 4.564 3.960 -0.000 0.000 0.290 133 G C -1.529 173.372 174.900 0.002 0.000 1.425 133 G CA -0.866 44.258 45.100 0.040 0.000 0.822 133 G HN 0.508 nan 8.290 nan 0.000 0.482 134 S N -0.225 115.473 115.700 -0.004 0.000 2.736 134 S HA 0.590 5.060 4.470 -0.000 0.000 0.285 134 S C -0.868 173.713 174.600 -0.031 0.000 1.163 134 S CA -0.637 57.542 58.200 -0.034 0.000 1.025 134 S CB 0.496 63.657 63.200 -0.065 0.000 1.030 134 S HN 0.503 nan 8.310 nan 0.000 0.486 135 I N 5.593 126.143 120.570 -0.034 0.000 2.339 135 I HA 0.457 4.627 4.170 -0.000 0.000 0.290 135 I C -0.618 175.479 176.117 -0.034 0.000 0.994 135 I CA -0.650 60.633 61.300 -0.029 0.000 1.191 135 I CB 1.476 39.457 38.000 -0.032 0.000 1.343 135 I HN 0.567 nan 8.210 nan 0.000 0.458 136 I N 6.454 127.003 120.570 -0.035 0.000 2.359 136 I HA 0.265 4.435 4.170 -0.000 0.000 0.284 136 I C -0.476 175.624 176.117 -0.028 0.000 1.018 136 I CA -0.541 60.730 61.300 -0.049 0.000 1.173 136 I CB 0.640 38.587 38.000 -0.089 0.000 1.326 136 I HN 0.488 nan 8.210 nan 0.000 0.462 137 N N 7.093 125.777 118.700 -0.026 0.000 2.434 137 N HA 0.344 5.084 4.740 -0.000 0.000 0.272 137 N C -0.405 175.066 175.510 -0.064 0.000 1.040 137 N CA -0.472 52.561 53.050 -0.028 0.000 0.956 137 N CB 2.009 40.480 38.487 -0.026 0.000 1.108 137 N HN 0.377 nan 8.380 nan 0.000 0.481 138 I N 1.315 121.860 120.570 -0.042 0.000 2.308 138 I HA 0.099 4.268 4.170 -0.000 0.000 0.293 138 I C 1.319 177.360 176.117 -0.127 0.000 1.078 138 I CA 0.208 61.470 61.300 -0.064 0.000 1.292 138 I CB -0.245 37.769 38.000 0.025 0.000 1.423 138 I HN 0.387 nan 8.210 nan 0.000 0.493 139 S N 5.039 120.571 115.700 -0.280 0.000 3.006 139 S HA 0.782 5.251 4.470 -0.000 0.000 0.225 139 S C 0.224 174.672 174.600 -0.252 0.000 1.097 139 S CA 0.349 58.342 58.200 -0.346 0.000 1.260 139 S CB 0.972 63.779 63.200 -0.655 0.000 1.085 139 S HN 0.813 nan 8.310 nan 0.000 0.568 140 S N -0.882 114.694 115.700 -0.208 0.000 2.663 140 S HA 0.230 4.700 4.470 -0.000 0.000 0.264 140 S C 0.657 175.312 174.600 0.091 0.000 1.112 140 S CA -0.189 58.006 58.200 -0.008 0.000 0.823 140 S CB -0.363 62.883 63.200 0.077 0.000 1.111 140 S HN 1.016 nan 8.310 nan 0.000 0.476 141 I N -1.687 118.910 120.570 0.045 0.000 2.756 141 I HA 0.151 4.320 4.170 -0.000 0.000 0.262 141 I C 1.494 177.625 176.117 0.023 0.000 1.225 141 I CA 1.171 62.460 61.300 -0.019 0.000 1.472 141 I CB -0.638 37.260 38.000 -0.171 0.000 1.094 141 I HN 0.609 nan 8.210 nan 0.000 0.454 142 E N 1.955 122.220 120.200 0.108 0.000 2.478 142 E HA 0.011 4.361 4.350 -0.000 0.000 0.198 142 E C 2.041 178.758 176.600 0.195 0.000 1.046 142 E CA 0.868 57.396 56.400 0.213 0.000 0.870 142 E CB -0.102 29.810 29.700 0.352 0.000 0.818 142 E HN 0.659 nan 8.360 nan 0.000 0.527 143 G N -0.724 108.068 108.800 -0.014 0.000 3.189 143 G HA2 0.097 4.057 3.960 -0.000 0.000 0.225 143 G HA3 0.097 4.057 3.960 -0.000 0.000 0.225 143 G C 0.919 175.174 174.900 -1.076 0.000 1.159 143 G CA -0.048 44.836 45.100 -0.359 0.000 0.763 143 G HN 0.167 nan 8.290 nan 0.000 0.549 144 L N -1.174 119.755 121.223 -0.490 0.000 2.803 144 L HA 0.551 4.891 4.340 -0.000 0.000 0.246 144 L C 0.864 177.779 176.870 0.074 0.000 1.100 144 L CA 0.230 54.844 54.840 -0.378 0.000 0.919 144 L CB 0.548 42.464 42.059 -0.238 0.000 1.285 144 L HN 0.181 nan 8.230 nan 0.000 0.522 145 A N -0.366 122.622 122.820 0.280 0.000 2.602 145 A HA 0.734 5.054 4.320 -0.000 0.000 0.290 145 A C -0.604 177.185 177.584 0.341 0.000 1.114 145 A CA 0.003 52.229 52.037 0.315 0.000 0.683 145 A CB 0.734 19.822 19.000 0.146 0.000 1.281 145 A HN 0.004 nan 8.150 nan 0.000 0.416 146 G N -0.696 108.229 108.800 0.209 0.000 2.502 146 G HA2 0.588 4.548 3.960 -0.000 0.000 0.305 146 G HA3 0.588 4.548 3.960 -0.000 0.000 0.305 146 G C -0.585 174.404 174.900 0.149 0.000 1.190 146 G CA -0.135 45.061 45.100 0.161 0.000 0.933 146 G HN 0.869 nan 8.290 nan 0.000 0.503 147 T N -0.297 114.331 114.554 0.123 0.000 2.952 147 T HA 0.333 4.683 4.350 -0.000 0.000 0.305 147 T C -0.087 174.622 174.700 0.015 0.000 1.064 147 T CA -0.394 61.762 62.100 0.092 0.000 1.008 147 T CB 1.851 70.793 68.868 0.123 0.000 1.078 147 T HN 0.397 nan 8.240 nan 0.000 0.459 148 V N 2.552 122.476 119.914 0.015 0.000 2.788 148 V HA 0.325 4.445 4.120 -0.000 0.000 0.307 148 V C 1.283 177.303 176.094 -0.123 0.000 1.069 148 V CA 0.902 63.197 62.300 -0.008 0.000 1.173 148 V CB 0.280 32.117 31.823 0.024 0.000 0.925 148 V HN 1.407 nan 8.190 nan 0.000 0.492 149 A N 3.098 125.773 122.820 -0.242 0.000 2.783 149 A HA -0.251 4.069 4.320 -0.000 0.000 0.292 149 A C 0.859 178.159 177.584 -0.473 0.000 1.495 149 A CA 0.899 52.730 52.037 -0.343 0.000 0.787 149 A CB -1.799 17.142 19.000 -0.098 0.000 1.017 149 A HN 1.551 nan 8.150 nan 0.000 0.516 150 C N -0.177 118.720 119.300 -0.671 0.000 3.151 150 C HA 0.477 4.937 4.460 -0.000 0.000 0.249 150 C C 1.541 176.370 174.990 -0.268 0.000 2.249 150 C CA 0.073 58.894 59.018 -0.329 0.000 1.517 150 C CB -1.251 26.446 27.740 -0.071 0.000 2.989 150 C HN 0.661 nan 8.230 nan 0.000 0.476 151 H N 0.160 119.193 119.070 -0.062 0.000 2.321 151 H HA -0.018 4.538 4.556 -0.000 0.000 0.300 151 H C 2.289 177.786 175.328 0.283 0.000 1.087 151 H CA 1.948 58.051 56.048 0.092 0.000 1.319 151 H CB -0.721 29.078 29.762 0.061 0.000 1.379 151 H HN 0.619 nan 8.280 nan 0.000 0.501 152 G N -0.074 108.932 108.800 0.343 0.000 2.402 152 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 152 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 152 G C 1.751 176.739 174.900 0.146 0.000 1.162 152 G CA 0.600 45.880 45.100 0.301 0.000 0.777 152 G HN 0.383 nan 8.290 nan 0.000 0.539 153 Y N 1.875 122.217 120.300 0.069 0.000 2.145 153 Y HA -0.131 4.419 4.550 -0.000 0.000 0.286 153 Y C 3.171 179.129 175.900 0.097 0.000 1.145 153 Y CA 2.183 60.326 58.100 0.071 0.000 1.148 153 Y CB -0.462 38.042 38.460 0.074 0.000 0.981 153 Y HN 0.193 nan 8.280 nan 0.000 0.507 154 T N 0.500 115.181 114.554 0.212 0.000 2.708 154 T HA -0.225 4.124 4.350 -0.000 0.000 0.266 154 T C 2.112 176.925 174.700 0.189 0.000 1.037 154 T CA 1.536 63.763 62.100 0.211 0.000 1.146 154 T CB -0.842 68.152 68.868 0.209 0.000 0.865 154 T HN 0.482 nan 8.240 nan 0.000 0.435 155 A N 1.787 124.688 122.820 0.134 0.000 1.883 155 A HA -0.173 4.147 4.320 -0.000 0.000 0.217 155 A C 2.647 180.255 177.584 0.041 0.000 1.186 155 A CA 2.529 54.624 52.037 0.097 0.000 0.624 155 A CB -1.355 17.717 19.000 0.120 0.000 0.822 155 A HN 0.657 nan 8.150 nan 0.000 0.444 156 T N -2.654 111.864 114.554 -0.059 0.000 2.812 156 T HA -0.081 4.269 4.350 -0.000 0.000 0.264 156 T C 1.780 176.433 174.700 -0.078 0.000 1.042 156 T CA 1.342 63.385 62.100 -0.096 0.000 1.140 156 T CB -0.191 68.589 68.868 -0.147 0.000 0.870 156 T HN 0.265 nan 8.240 nan 0.000 0.445 157 K N 0.441 120.763 120.400 -0.129 0.000 2.211 157 K HA 0.146 4.465 4.320 -0.000 0.000 0.203 157 K C 1.807 178.396 176.600 -0.017 0.000 1.050 157 K CA 0.700 56.901 56.287 -0.144 0.000 0.945 157 K CB -0.688 31.659 32.500 -0.256 0.000 0.732 157 K HN 0.441 nan 8.250 nan 0.000 0.451 158 F N 1.084 121.006 119.950 -0.046 0.000 2.234 158 F HA -0.066 4.461 4.527 -0.000 0.000 0.296 158 F C 2.326 178.121 175.800 -0.008 0.000 1.089 158 F CA 0.964 58.966 58.000 0.002 0.000 1.343 158 F CB -0.324 38.687 39.000 0.018 0.000 1.040 158 F HN -0.018 nan 8.300 nan 0.000 0.498 159 A N -0.395 122.516 122.820 0.150 0.000 1.877 159 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 159 A C 2.330 179.923 177.584 0.015 0.000 1.186 159 A CA 1.914 53.986 52.037 0.059 0.000 0.620 159 A CB -1.248 17.757 19.000 0.008 0.000 0.822 159 A HN 0.156 nan 8.150 nan 0.000 0.443 160 V N 0.233 120.141 119.914 -0.010 0.000 2.407 160 V HA -0.272 3.848 4.120 -0.000 0.000 0.248 160 V C 2.666 178.750 176.094 -0.016 0.000 1.055 160 V CA 2.297 64.581 62.300 -0.026 0.000 1.049 160 V CB -0.821 30.966 31.823 -0.059 0.000 0.662 160 V HN 0.688 nan 8.190 nan 0.000 0.455 161 R N 0.168 120.661 120.500 -0.011 0.000 2.091 161 R HA -0.159 4.180 4.340 -0.000 0.000 0.238 161 R C 2.268 178.582 176.300 0.023 0.000 1.136 161 R CA 1.959 58.075 56.100 0.027 0.000 0.959 161 R CB -0.658 29.637 30.300 -0.008 0.000 0.856 161 R HN 0.539 nan 8.270 nan 0.000 0.437 162 G N 0.956 109.770 108.800 0.024 0.000 2.394 162 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.215 162 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.215 162 G C 1.303 176.207 174.900 0.007 0.000 1.165 162 G CA 0.383 45.496 45.100 0.022 0.000 0.784 162 G HN 0.311 nan 8.290 nan 0.000 0.535 163 L N 1.204 122.426 121.223 -0.002 0.000 2.127 163 L HA -0.013 4.327 4.340 -0.000 0.000 0.211 163 L C 2.786 179.666 176.870 0.018 0.000 1.089 163 L CA 2.248 57.085 54.840 -0.004 0.000 0.757 163 L CB -0.800 41.257 42.059 -0.004 0.000 0.899 163 L HN 0.159 nan 8.230 nan 0.000 0.434 164 T N -0.426 114.139 114.554 0.018 0.000 2.746 164 T HA -0.183 4.167 4.350 -0.000 0.000 0.267 164 T C 1.844 176.557 174.700 0.020 0.000 1.039 164 T CA 1.774 63.887 62.100 0.023 0.000 1.142 164 T CB -0.083 68.805 68.868 0.034 0.000 0.866 164 T HN 0.412 nan 8.240 nan 0.000 0.444 165 K N 1.325 121.734 120.400 0.015 0.000 2.001 165 K HA -0.067 4.253 4.320 -0.000 0.000 0.208 165 K C 2.876 179.479 176.600 0.004 0.000 1.048 165 K CA 1.659 57.950 56.287 0.007 0.000 0.932 165 K CB -0.342 32.159 32.500 0.002 0.000 0.715 165 K HN 0.414 nan 8.250 nan 0.000 0.437 166 S N 1.181 116.884 115.700 0.004 0.000 2.368 166 S HA -0.174 4.296 4.470 -0.000 0.000 0.225 166 S C 2.306 176.914 174.600 0.014 0.000 1.030 166 S CA 1.919 60.122 58.200 0.004 0.000 0.999 166 S CB -1.087 62.111 63.200 -0.003 0.000 0.844 166 S HN 0.446 nan 8.310 nan 0.000 0.459 167 T N 0.022 114.591 114.554 0.024 0.000 2.867 167 T HA 0.245 4.595 4.350 -0.000 0.000 0.268 167 T C 1.995 176.701 174.700 0.009 0.000 1.057 167 T CA 0.984 63.101 62.100 0.029 0.000 1.136 167 T CB -0.806 68.089 68.868 0.044 0.000 0.874 167 T HN 0.574 nan 8.240 nan 0.000 0.466 168 A N 1.782 124.604 122.820 0.004 0.000 1.898 168 A HA 0.182 4.502 4.320 -0.000 0.000 0.216 168 A C 2.426 180.002 177.584 -0.013 0.000 1.181 168 A CA 1.200 53.234 52.037 -0.006 0.000 0.620 168 A CB -0.879 18.119 19.000 -0.004 0.000 0.819 168 A HN 0.532 nan 8.150 nan 0.000 0.442 169 L N -0.949 120.268 121.223 -0.010 0.000 2.046 169 L HA -0.193 4.147 4.340 -0.000 0.000 0.208 169 L C 2.678 179.543 176.870 -0.009 0.000 1.077 169 L CA 1.896 56.728 54.840 -0.013 0.000 0.747 169 L CB -0.455 41.598 42.059 -0.009 0.000 0.896 169 L HN 0.593 nan 8.230 nan 0.000 0.432 170 E N 0.512 120.711 120.200 -0.002 0.000 2.107 170 E HA -0.151 4.199 4.350 -0.000 0.000 0.191 170 E C 2.189 178.786 176.600 -0.004 0.000 0.982 170 E CA 0.711 57.112 56.400 0.001 0.000 0.809 170 E CB 0.117 29.823 29.700 0.010 0.000 0.756 170 E HN 0.468 nan 8.360 nan 0.000 0.459 171 L N -0.190 121.029 121.223 -0.007 0.000 2.509 171 L HA 0.173 4.513 4.340 -0.000 0.000 0.222 171 L C 2.318 179.180 176.870 -0.014 0.000 1.123 171 L CA 0.285 55.118 54.840 -0.011 0.000 0.856 171 L CB -0.066 41.984 42.059 -0.015 0.000 0.985 171 L HN 0.222 nan 8.230 nan 0.000 0.456 172 G N 1.780 110.569 108.800 -0.018 0.000 2.491 172 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.218 172 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.218 172 G C -0.604 174.288 174.900 -0.015 0.000 1.180 172 G CA 0.771 45.857 45.100 -0.024 0.000 0.774 172 G HN 0.302 nan 8.290 nan 0.000 0.562 173 P HA 0.003 nan 4.420 nan 0.000 0.222 173 P C 1.722 179.021 177.300 -0.001 0.000 1.142 173 P CA 1.226 64.324 63.100 -0.003 0.000 0.788 173 P CB 0.078 31.777 31.700 -0.002 0.000 0.767 174 S N -2.039 113.658 115.700 -0.004 0.000 2.575 174 S HA 0.290 4.759 4.470 -0.000 0.000 0.215 174 S C 1.488 176.088 174.600 0.000 0.000 0.966 174 S CA 0.574 58.773 58.200 -0.002 0.000 0.911 174 S CB -0.427 62.769 63.200 -0.006 0.000 0.780 174 S HN 0.320 nan 8.310 nan 0.000 0.514 175 G N 1.584 110.383 108.800 -0.001 0.000 2.132 175 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.234 175 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.234 175 G C -0.080 174.818 174.900 -0.003 0.000 0.989 175 G CA -0.238 44.863 45.100 0.001 0.000 0.676 175 G HN 0.498 nan 8.290 nan 0.000 0.522 176 I N 0.539 121.103 120.570 -0.009 0.000 2.378 176 I HA 0.483 4.652 4.170 -0.000 0.000 0.291 176 I C 0.662 176.766 176.117 -0.022 0.000 0.992 176 I CA -0.893 60.399 61.300 -0.013 0.000 1.154 176 I CB 1.406 39.398 38.000 -0.014 0.000 1.315 176 I HN 0.004 nan 8.210 nan 0.000 0.448 177 R N 4.859 125.342 120.500 -0.028 0.000 2.540 177 R HA 0.766 5.106 4.340 -0.000 0.000 0.287 177 R C -1.264 175.020 176.300 -0.027 0.000 0.980 177 R CA -0.819 55.261 56.100 -0.033 0.000 0.966 177 R CB 2.251 32.523 30.300 -0.046 0.000 1.106 177 R HN 0.318 nan 8.270 nan 0.000 0.480 178 V N 3.062 122.969 119.914 -0.013 0.000 2.524 178 V HA 0.379 4.499 4.120 -0.000 0.000 0.297 178 V C -0.662 175.450 176.094 0.030 0.000 1.035 178 V CA -0.946 61.353 62.300 -0.002 0.000 0.867 178 V CB 1.646 33.469 31.823 -0.001 0.000 1.004 178 V HN 0.786 nan 8.190 nan 0.000 0.426 179 N N 1.852 120.575 118.700 0.039 0.000 2.321 179 N HA 0.643 5.383 4.740 -0.000 0.000 0.290 179 N C -0.844 174.728 175.510 0.104 0.000 1.212 179 N CA -0.518 52.606 53.050 0.124 0.000 0.767 179 N CB 2.604 41.199 38.487 0.181 0.000 1.494 179 N HN 0.728 nan 8.380 nan 0.000 0.479 180 S N -0.029 115.783 115.700 0.187 0.000 2.503 180 S HA 0.646 5.116 4.470 -0.000 0.000 0.301 180 S C -0.262 174.422 174.600 0.140 0.000 1.087 180 S CA -0.767 57.484 58.200 0.084 0.000 1.042 180 S CB 1.072 64.304 63.200 0.054 0.000 1.043 180 S HN 0.410 nan 8.310 nan 0.000 0.489 181 I N 2.675 123.207 120.570 -0.063 0.000 2.359 181 I HA 0.324 4.494 4.170 -0.000 0.000 0.294 181 I C -0.839 175.151 176.117 -0.213 0.000 0.987 181 I CA -0.677 60.630 61.300 0.013 0.000 1.225 181 I CB 1.108 39.100 38.000 -0.012 0.000 1.366 181 I HN 0.737 nan 8.210 nan 0.000 0.466 182 H N 6.092 125.180 119.070 0.030 0.000 2.645 182 H HA 0.335 4.891 4.556 -0.000 0.000 0.257 182 H C -2.514 172.802 175.328 -0.019 0.000 1.269 182 H CA -1.887 54.151 56.048 -0.016 0.000 1.409 182 H CB 0.421 30.146 29.762 -0.061 0.000 1.434 182 H HN 0.319 nan 8.280 nan 0.000 0.505 183 P HA 0.247 nan 4.420 nan 0.000 0.281 183 P C 0.628 177.917 177.300 -0.018 0.000 1.264 183 P CA -0.418 62.702 63.100 0.033 0.000 0.824 183 P CB 2.007 33.737 31.700 0.051 0.000 1.092 184 G N 0.654 109.419 108.800 -0.059 0.000 2.666 184 G HA2 0.328 4.288 3.960 -0.000 0.000 0.207 184 G HA3 0.328 4.288 3.960 -0.000 0.000 0.207 184 G C -0.598 174.317 174.900 0.026 0.000 1.481 184 G CA -0.496 44.504 45.100 -0.168 0.000 1.071 184 G HN 0.493 nan 8.290 nan 0.000 0.572 185 L N 0.310 121.639 121.223 0.176 0.000 2.462 185 L HA 0.448 4.788 4.340 -0.000 0.000 0.272 185 L C -0.198 176.722 176.870 0.083 0.000 1.166 185 L CA 0.111 55.069 54.840 0.197 0.000 0.880 185 L CB 0.826 43.023 42.059 0.229 0.000 1.142 185 L HN 0.083 nan 8.230 nan 0.000 0.473 186 V N 5.130 125.074 119.914 0.050 0.000 2.680 186 V HA 0.358 4.478 4.120 -0.000 0.000 0.309 186 V C -0.043 176.052 176.094 0.001 0.000 1.052 186 V CA -1.137 61.179 62.300 0.028 0.000 0.908 186 V CB 1.805 33.650 31.823 0.037 0.000 1.001 186 V HN 0.596 nan 8.190 nan 0.000 0.431 187 K N 3.688 124.085 120.400 -0.006 0.000 2.237 187 K HA 0.365 4.685 4.320 -0.000 0.000 0.283 187 K C 0.189 176.779 176.600 -0.018 0.000 1.080 187 K CA 0.070 56.345 56.287 -0.019 0.000 0.965 187 K CB 0.070 32.561 32.500 -0.015 0.000 1.098 187 K HN 0.959 nan 8.250 nan 0.000 0.434 188 T N -0.398 114.144 114.554 -0.019 0.000 2.816 188 T HA 0.485 4.835 4.350 -0.000 0.000 0.299 188 T C -2.756 171.947 174.700 0.005 0.000 1.230 188 T CA -2.039 60.056 62.100 -0.008 0.000 1.007 188 T CB 1.866 70.733 68.868 -0.002 0.000 1.289 188 T HN 0.094 nan 8.240 nan 0.000 0.508 192 D N 1.370 121.693 120.400 -0.129 0.000 2.309 192 D HA -0.118 4.522 4.640 -0.000 0.000 0.212 192 D C 1.627 177.911 176.300 -0.027 0.000 0.968 192 D CA 1.097 55.066 54.000 -0.051 0.000 0.882 192 D CB -0.548 40.276 40.800 0.040 0.000 0.918 192 D HN 0.813 nan 8.370 nan 0.000 0.503 193 W N 0.675 121.962 121.300 -0.022 0.000 3.256 193 W HA 0.347 5.007 4.660 -0.000 0.000 0.269 193 W C -0.722 175.775 176.519 -0.037 0.000 1.310 193 W CA -0.539 56.790 57.345 -0.026 0.000 1.673 193 W CB -0.527 28.918 29.460 -0.025 0.000 1.115 193 W HN -0.241 nan 8.180 nan 0.000 0.686 194 V N 5.311 124.815 119.914 -0.683 0.000 2.407 194 V HA 0.214 4.334 4.120 -0.000 0.000 0.278 194 V C -1.483 174.418 176.094 -0.321 0.000 1.037 194 V CA -1.918 59.985 62.300 -0.662 0.000 0.900 194 V CB 1.095 32.373 31.823 -0.909 0.000 0.983 194 V HN -0.241 nan 8.190 nan 0.000 0.459 195 P HA 0.074 nan 4.420 nan 0.000 0.264 195 P C 0.480 177.690 177.300 -0.151 0.000 1.193 195 P CA 0.166 63.183 63.100 -0.139 0.000 0.763 195 P CB 0.865 32.501 31.700 -0.107 0.000 0.810 196 E N 1.409 121.550 120.200 -0.099 0.000 2.331 196 E HA -0.165 4.184 4.350 -0.000 0.000 0.199 196 E C 0.692 177.266 176.600 -0.044 0.000 1.008 196 E CA 1.042 57.401 56.400 -0.069 0.000 0.843 196 E CB 0.014 29.689 29.700 -0.041 0.000 0.761 196 E HN 0.604 nan 8.360 nan 0.000 0.507 197 D N 0.122 120.489 120.400 -0.056 0.000 2.559 197 D HA -0.008 4.632 4.640 -0.000 0.000 0.234 197 D C 1.319 177.576 176.300 -0.071 0.000 1.226 197 D CA -0.235 53.747 54.000 -0.030 0.000 0.830 197 D CB -0.289 40.500 40.800 -0.017 0.000 1.028 197 D HN 0.184 nan 8.370 nan 0.000 0.492 198 I N -0.408 120.061 120.570 -0.167 0.000 2.264 198 I HA -0.096 4.074 4.170 -0.000 0.000 0.248 198 I C -0.026 175.889 176.117 -0.337 0.000 1.111 198 I CA 0.913 62.020 61.300 -0.322 0.000 1.382 198 I CB 0.115 37.781 38.000 -0.557 0.000 1.060 198 I HN -0.171 nan 8.210 nan 0.000 0.418 199 F N 0.717 120.651 119.950 -0.027 0.000 2.399 199 F HA 0.297 4.824 4.527 -0.000 0.000 0.328 199 F C 0.479 176.277 175.800 -0.004 0.000 1.084 199 F CA -0.747 57.246 58.000 -0.012 0.000 1.053 199 F CB 0.769 39.764 39.000 -0.009 0.000 1.209 199 F HN -0.098 nan 8.300 nan 0.000 0.502 200 Q N 2.149 122.082 119.800 0.221 0.000 2.402 200 Q HA 0.213 4.553 4.340 -0.000 0.000 0.238 200 Q C -0.200 175.866 176.000 0.112 0.000 1.126 200 Q CA -0.455 55.425 55.803 0.128 0.000 0.904 200 Q CB 0.499 29.301 28.738 0.107 0.000 1.357 200 Q HN 0.687 nan 8.270 nan 0.000 0.491 201 T N -2.217 112.393 114.554 0.094 0.000 2.952 201 T HA 0.582 4.932 4.350 -0.000 0.000 0.286 201 T C 0.866 175.592 174.700 0.044 0.000 1.024 201 T CA -0.457 61.680 62.100 0.061 0.000 1.029 201 T CB 1.743 70.648 68.868 0.062 0.000 1.094 201 T HN 0.423 nan 8.240 nan 0.000 0.515 202 A N 0.578 123.415 122.820 0.029 0.000 2.081 202 A HA 0.304 4.624 4.320 -0.000 0.000 0.214 202 A C 2.047 179.643 177.584 0.019 0.000 1.158 202 A CA 0.221 52.272 52.037 0.023 0.000 0.724 202 A CB -0.668 18.341 19.000 0.015 0.000 0.826 202 A HN 0.813 nan 8.150 nan 0.000 0.463 203 L N -1.037 120.198 121.223 0.019 0.000 2.509 203 L HA 0.162 4.502 4.340 -0.000 0.000 0.222 203 L C 1.574 178.455 176.870 0.018 0.000 1.123 203 L CA 0.546 55.396 54.840 0.016 0.000 0.856 203 L CB -0.388 41.679 42.059 0.013 0.000 0.985 203 L HN 0.534 nan 8.230 nan 0.000 0.456 204 G N 2.123 110.938 108.800 0.025 0.000 2.246 204 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.273 204 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.273 204 G C 0.191 175.103 174.900 0.021 0.000 1.055 204 G CA 0.721 45.835 45.100 0.023 0.000 0.851 204 G HN 0.625 nan 8.290 nan 0.000 0.500 205 R N -2.410 118.106 120.500 0.027 0.000 2.774 205 R HA 0.747 5.087 4.340 -0.000 0.000 0.279 205 R C -0.148 176.171 176.300 0.033 0.000 1.022 205 R CA -0.485 55.628 56.100 0.022 0.000 0.855 205 R CB 0.100 30.408 30.300 0.014 0.000 1.279 205 R HN 1.268 nan 8.270 nan 0.000 0.485 206 A N 0.916 123.752 122.820 0.026 0.000 2.257 206 A HA 0.801 5.120 4.320 -0.000 0.000 0.289 206 A C -0.096 177.503 177.584 0.025 0.000 1.095 206 A CA -0.175 51.883 52.037 0.034 0.000 0.836 206 A CB 0.807 19.817 19.000 0.016 0.000 1.111 206 A HN 0.910 nan 8.150 nan 0.000 0.497 207 A N 0.363 123.200 122.820 0.028 0.000 2.304 207 A HA 0.612 4.932 4.320 -0.000 0.000 0.301 207 A C -0.125 177.468 177.584 0.016 0.000 1.132 207 A CA -0.556 51.495 52.037 0.023 0.000 0.819 207 A CB 0.268 19.285 19.000 0.029 0.000 1.094 207 A HN 0.745 nan 8.150 nan 0.000 0.492 208 E N 2.321 122.529 120.200 0.013 0.000 2.301 208 E HA 0.214 4.564 4.350 -0.000 0.000 0.275 208 E C -1.612 174.996 176.600 0.013 0.000 1.030 208 E CA -2.001 54.403 56.400 0.007 0.000 0.852 208 E CB 0.742 30.445 29.700 0.005 0.000 1.060 208 E HN 0.411 nan 8.360 nan 0.000 0.401 209 P HA -0.188 nan 4.420 nan 0.000 0.216 209 P C 1.471 178.791 177.300 0.032 0.000 1.150 209 P CA 0.877 63.980 63.100 0.005 0.000 0.843 209 P CB 0.267 31.943 31.700 -0.040 0.000 0.787 210 V N 0.644 120.571 119.914 0.021 0.000 2.594 210 V HA -0.210 3.909 4.120 -0.000 0.000 0.253 210 V C 2.244 178.366 176.094 0.047 0.000 1.069 210 V CA 1.854 64.176 62.300 0.036 0.000 1.082 210 V CB -1.118 30.715 31.823 0.016 0.000 0.680 210 V HN 0.091 nan 8.190 nan 0.000 0.469 211 E N -0.694 119.529 120.200 0.038 0.000 2.204 211 E HA -0.139 4.211 4.350 -0.000 0.000 0.194 211 E C 2.081 178.709 176.600 0.047 0.000 0.989 211 E CA 1.377 57.797 56.400 0.033 0.000 0.824 211 E CB 0.030 29.745 29.700 0.025 0.000 0.756 211 E HN 0.589 nan 8.360 nan 0.000 0.477 212 V N 0.135 120.096 119.914 0.078 0.000 2.725 212 V HA -0.109 4.011 4.120 -0.000 0.000 0.247 212 V C 2.105 178.255 176.094 0.093 0.000 1.058 212 V CA 1.043 63.402 62.300 0.098 0.000 1.080 212 V CB 0.199 32.115 31.823 0.154 0.000 0.713 212 V HN 0.148 nan 8.190 nan 0.000 0.465 213 S N 1.100 116.898 115.700 0.164 0.000 2.382 213 S HA -0.185 4.285 4.470 -0.000 0.000 0.228 213 S C 1.887 176.505 174.600 0.030 0.000 1.027 213 S CA 1.424 59.716 58.200 0.154 0.000 0.991 213 S CB -0.420 62.915 63.200 0.224 0.000 0.823 213 S HN 0.597 nan 8.310 nan 0.000 0.469 214 N N 1.443 120.163 118.700 0.034 0.000 2.205 214 N HA -0.077 4.663 4.740 -0.000 0.000 0.186 214 N C 1.516 177.035 175.510 0.014 0.000 1.015 214 N CA 0.681 53.742 53.050 0.018 0.000 0.862 214 N CB -0.488 38.006 38.487 0.011 0.000 0.986 214 N HN 0.284 nan 8.380 nan 0.000 0.429 215 L N 0.298 121.520 121.223 -0.002 0.000 2.179 215 L HA 0.071 4.411 4.340 -0.000 0.000 0.208 215 L C 1.885 178.720 176.870 -0.059 0.000 1.096 215 L CA 0.931 55.766 54.840 -0.008 0.000 0.779 215 L CB -0.355 41.701 42.059 -0.005 0.000 0.922 215 L HN -0.140 nan 8.230 nan 0.000 0.443 216 V N -1.187 118.649 119.914 -0.130 0.000 2.427 216 V HA -0.236 3.884 4.120 -0.000 0.000 0.248 216 V C 2.482 178.497 176.094 -0.132 0.000 1.051 216 V CA 1.561 63.733 62.300 -0.213 0.000 1.048 216 V CB -0.313 31.248 31.823 -0.436 0.000 0.666 216 V HN 0.311 nan 8.190 nan 0.000 0.456 217 V N -0.881 118.993 119.914 -0.066 0.000 2.358 217 V HA -0.279 3.841 4.120 -0.000 0.000 0.246 217 V C 2.195 178.274 176.094 -0.025 0.000 1.047 217 V CA 2.378 64.657 62.300 -0.035 0.000 1.035 217 V CB -0.764 31.059 31.823 -0.000 0.000 0.658 217 V HN 0.666 nan 8.190 nan 0.000 0.452 218 Y N 0.655 120.884 120.300 -0.117 0.000 2.145 218 Y HA -0.204 4.345 4.550 -0.000 0.000 0.286 218 Y C 2.172 177.972 175.900 -0.167 0.000 1.145 218 Y CA 1.674 59.699 58.100 -0.125 0.000 1.148 218 Y CB -0.315 38.067 38.460 -0.130 0.000 0.981 218 Y HN 0.148 nan 8.280 nan 0.000 0.507 219 L N -0.445 120.582 121.223 -0.325 0.000 2.141 219 L HA -0.140 4.200 4.340 -0.000 0.000 0.209 219 L C 2.665 179.353 176.870 -0.302 0.000 1.094 219 L CA 0.982 55.563 54.840 -0.432 0.000 0.763 219 L CB -0.840 40.994 42.059 -0.376 0.000 0.908 219 L HN 0.329 nan 8.230 nan 0.000 0.437 220 A N -0.239 122.455 122.820 -0.211 0.000 1.970 220 A HA -0.045 4.275 4.320 -0.000 0.000 0.216 220 A C 1.633 179.131 177.584 -0.142 0.000 1.170 220 A CA 0.864 52.817 52.037 -0.142 0.000 0.645 220 A CB -0.367 18.575 19.000 -0.097 0.000 0.816 220 A HN 0.461 nan 8.150 nan 0.000 0.447 221 S N -0.216 115.378 115.700 -0.177 0.000 2.617 221 S HA 0.151 4.621 4.470 -0.000 0.000 0.259 221 S C 0.162 174.650 174.600 -0.186 0.000 1.301 221 S CA 0.010 58.117 58.200 -0.156 0.000 0.984 221 S CB 0.523 63.644 63.200 -0.131 0.000 0.954 221 S HN 0.307 nan 8.310 nan 0.000 0.572 222 D N 0.370 120.690 120.400 -0.134 0.000 2.349 222 D HA 0.047 4.687 4.640 -0.000 0.000 0.224 222 D C 1.387 177.615 176.300 -0.120 0.000 1.029 222 D CA 0.420 54.351 54.000 -0.114 0.000 0.879 222 D CB -0.096 40.659 40.800 -0.075 0.000 0.906 222 D HN 0.704 nan 8.370 nan 0.000 0.528 223 E N 0.333 120.437 120.200 -0.161 0.000 2.153 223 E HA -0.102 4.248 4.350 -0.000 0.000 0.194 223 E C 1.335 177.815 176.600 -0.201 0.000 0.988 223 E CA 0.871 57.201 56.400 -0.115 0.000 0.811 223 E CB 0.104 29.789 29.700 -0.025 0.000 0.746 223 E HN 0.118 nan 8.360 nan 0.000 0.466 224 S N 0.201 115.610 115.700 -0.486 0.000 2.602 224 S HA 0.077 4.547 4.470 -0.000 0.000 0.246 224 S C 1.453 175.975 174.600 -0.131 0.000 1.009 224 S CA 0.095 58.047 58.200 -0.414 0.000 1.052 224 S CB 0.173 62.889 63.200 -0.807 0.000 0.778 224 S HN 0.165 nan 8.310 nan 0.000 0.455 225 S N 0.326 115.994 115.700 -0.053 0.000 2.440 225 S HA -0.186 4.284 4.470 -0.000 0.000 0.240 225 S C 0.952 175.621 174.600 0.114 0.000 1.014 225 S CA 0.710 58.921 58.200 0.018 0.000 0.980 225 S CB -0.778 62.443 63.200 0.036 0.000 0.775 225 S HN 0.701 nan 8.310 nan 0.000 0.499 226 Y N 1.726 122.031 120.300 0.008 0.000 2.681 226 Y HA 0.511 5.061 4.550 0.000 0.000 0.267 226 Y C 0.041 175.977 175.900 0.061 0.000 1.166 226 Y CA -0.908 57.210 58.100 0.031 0.000 1.209 226 Y CB 0.326 38.807 38.460 0.034 0.000 1.161 226 Y HN 0.163 nan 8.280 nan 0.000 0.534 227 S N 0.347 116.079 115.700 0.054 0.000 2.498 227 S HA 0.601 5.071 4.470 -0.000 0.000 0.317 227 S C -0.574 174.055 174.600 0.048 0.000 1.090 227 S CA -0.394 57.870 58.200 0.106 0.000 1.089 227 S CB 1.504 64.910 63.200 0.344 0.000 0.997 227 S HN 0.244 nan 8.310 nan 0.000 0.470 228 T N 1.180 115.743 114.554 0.013 0.000 3.047 228 T HA 0.532 4.882 4.350 -0.000 0.000 0.340 228 T C 0.482 175.186 174.700 0.008 0.000 1.421 228 T CA 0.513 62.618 62.100 0.008 0.000 1.090 228 T CB 0.750 69.587 68.868 -0.052 0.000 1.292 228 T HN 1.177 nan 8.240 nan 0.000 0.480 229 G N 1.668 110.488 108.800 0.033 0.000 2.155 229 G HA2 0.082 4.042 3.960 -0.000 0.000 0.257 229 G HA3 0.082 4.042 3.960 -0.000 0.000 0.257 229 G C 0.303 175.218 174.900 0.025 0.000 0.983 229 G CA 0.350 45.463 45.100 0.020 0.000 0.676 229 G HN 1.362 nan 8.290 nan 0.000 0.528 230 A N -0.562 122.299 122.820 0.069 0.000 2.311 230 A HA 0.811 5.131 4.320 -0.000 0.000 0.334 230 A C -0.010 177.596 177.584 0.037 0.000 1.139 230 A CA -0.455 51.573 52.037 -0.015 0.000 0.830 230 A CB 0.909 19.825 19.000 -0.141 0.000 1.234 230 A HN 0.381 nan 8.150 nan 0.000 0.483 231 E N 0.409 120.530 120.200 -0.131 0.000 2.146 231 E HA 0.425 4.775 4.350 -0.000 0.000 0.282 231 E C -1.747 174.720 176.600 -0.220 0.000 0.989 231 E CA 0.146 56.517 56.400 -0.049 0.000 0.799 231 E CB 1.011 30.512 29.700 -0.331 0.000 1.088 231 E HN 0.431 nan 8.360 nan 0.000 0.397 232 F N 2.495 122.521 119.950 0.126 0.000 2.332 232 F HA 0.222 4.749 4.527 -0.000 0.000 0.368 232 F C -0.138 175.724 175.800 0.103 0.000 1.110 232 F CA -0.912 57.136 58.000 0.082 0.000 1.087 232 F CB 0.913 39.965 39.000 0.086 0.000 1.235 232 F HN 0.162 nan 8.300 nan 0.000 0.470 233 V N 4.552 124.527 119.914 0.102 0.000 2.461 233 V HA 0.308 4.428 4.120 -0.000 0.000 0.275 233 V C -0.158 175.976 176.094 0.066 0.000 1.047 233 V CA -0.603 61.734 62.300 0.063 0.000 0.955 233 V CB 1.604 33.395 31.823 -0.054 0.000 0.988 233 V HN 0.485 nan 8.190 nan 0.000 0.471 234 V N 5.521 125.474 119.914 0.064 0.000 2.383 234 V HA 0.454 4.573 4.120 -0.000 0.000 0.261 234 V C -0.048 176.052 176.094 0.011 0.000 0.987 234 V CA -0.265 62.060 62.300 0.042 0.000 0.853 234 V CB 1.062 32.922 31.823 0.060 0.000 1.095 234 V HN 1.053 nan 8.190 nan 0.000 0.461 235 D N 2.559 122.947 120.400 -0.020 0.000 2.563 235 D HA 0.258 4.898 4.640 -0.000 0.000 0.237 235 D C 1.270 177.541 176.300 -0.047 0.000 1.282 235 D CA 0.420 54.384 54.000 -0.060 0.000 0.816 235 D CB 0.522 41.246 40.800 -0.128 0.000 1.066 235 D HN 0.959 nan 8.370 nan 0.000 0.501 236 G N 0.089 108.878 108.800 -0.018 0.000 2.168 236 G HA2 -0.152 3.808 3.960 -0.000 0.000 0.263 236 G HA3 -0.152 3.808 3.960 -0.000 0.000 0.263 236 G C 1.235 176.131 174.900 -0.007 0.000 0.977 236 G CA 0.730 45.827 45.100 -0.005 0.000 0.659 236 G HN 1.502 nan 8.290 nan 0.000 0.533 237 G N -2.641 106.145 108.800 -0.024 0.000 2.201 237 G HA2 -0.141 3.819 3.960 -0.000 0.000 0.212 237 G HA3 -0.141 3.819 3.960 -0.000 0.000 0.212 237 G C 1.333 176.216 174.900 -0.028 0.000 0.994 237 G CA 1.338 46.426 45.100 -0.021 0.000 0.644 237 G HN 1.449 nan 8.290 nan 0.000 0.508 238 T N 1.120 115.646 114.554 -0.048 0.000 2.592 238 T HA -0.238 4.112 4.350 -0.000 0.000 0.267 238 T C 2.680 177.342 174.700 -0.064 0.000 1.060 238 T CA 3.623 65.688 62.100 -0.057 0.000 1.167 238 T CB -0.751 68.017 68.868 -0.167 0.000 0.863 238 T HN 1.361 nan 8.240 nan 0.000 0.431 239 V N 0.209 120.066 119.914 -0.094 0.000 3.141 239 V HA 0.297 4.417 4.120 -0.000 0.000 0.265 239 V C 2.397 178.456 176.094 -0.060 0.000 1.126 239 V CA 1.030 63.282 62.300 -0.080 0.000 1.141 239 V CB -1.388 30.374 31.823 -0.102 0.000 0.743 239 V HN 0.462 nan 8.190 nan 0.000 0.492 240 A N 0.666 123.456 122.820 -0.049 0.000 2.119 240 A HA 0.500 4.820 4.320 -0.000 0.000 0.216 240 A C 1.434 179.006 177.584 -0.020 0.000 1.152 240 A CA 1.009 53.025 52.037 -0.035 0.000 0.708 240 A CB -0.651 18.333 19.000 -0.028 0.000 0.805 240 A HN 0.807 nan 8.150 nan 0.000 0.460 241 G N -1.408 107.381 108.800 -0.018 0.000 2.568 241 G HA2 0.549 4.508 3.960 -0.000 0.000 0.313 241 G HA3 0.549 4.508 3.960 -0.000 0.000 0.313 241 G C -0.640 174.221 174.900 -0.065 0.000 1.227 241 G CA -0.831 44.263 45.100 -0.010 0.000 0.979 241 G HN 0.180 nan 8.290 nan 0.000 0.486 242 L N 0.764 121.904 121.223 -0.139 0.000 2.350 242 L HA 0.501 4.841 4.340 -0.000 0.000 0.275 242 L C 1.018 177.588 176.870 -0.500 0.000 1.099 242 L CA -0.799 53.861 54.840 -0.299 0.000 0.808 242 L CB 1.550 43.405 42.059 -0.339 0.000 1.149 242 L HN 0.584 nan 8.230 nan 0.000 0.442 243 A N 3.366 126.006 122.820 -0.301 0.000 2.476 243 A HA 0.214 4.534 4.320 -0.000 0.000 0.275 243 A C -0.370 177.061 177.584 -0.256 0.000 1.133 243 A CA -0.107 51.815 52.037 -0.192 0.000 0.797 243 A CB -0.576 18.387 19.000 -0.063 0.000 1.081 243 A HN 0.623 nan 8.150 nan 0.000 0.510 244 H N 2.288 121.376 119.070 0.030 0.000 2.529 244 H HA 0.336 4.892 4.556 -0.000 0.000 0.348 244 H C -0.075 175.266 175.328 0.022 0.000 1.152 244 H CA -0.786 55.276 56.048 0.023 0.000 1.202 244 H CB 1.284 31.058 29.762 0.019 0.000 1.562 244 H HN 0.674 nan 8.280 nan 0.000 0.515 245 N N 0.000 118.792 118.700 0.153 0.000 1.763 245 N HA 0.000 4.740 4.740 -0.000 0.000 0.220 245 N CA 0.000 53.101 53.050 0.085 0.000 0.885 245 N CB 0.000 38.523 38.487 0.061 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667