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_C 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 0.000 174.596 174.600 -0.007 0.000 1.055 2 S CA 0.000 58.198 58.200 -0.003 0.000 1.107 2 S CB 0.000 63.200 63.200 0.000 0.000 0.593 3 G N 0.100 108.895 108.800 -0.008 0.000 4.486 3 G HA2 0.385 4.345 3.960 0.000 0.000 0.306 3 G HA3 0.385 4.345 3.960 0.000 0.000 0.306 3 G C 0.429 175.319 174.900 -0.016 0.000 1.331 3 G CA -0.579 44.513 45.100 -0.014 0.000 1.113 3 G HN 0.559 nan 8.290 nan 0.000 0.594 4 R N -0.373 120.119 120.500 -0.012 0.000 2.237 4 R HA 0.110 4.450 4.340 0.000 0.000 0.219 4 R C 1.039 177.322 176.300 -0.028 0.000 1.080 4 R CA 0.719 56.812 56.100 -0.013 0.000 0.995 4 R CB 0.050 30.351 30.300 0.001 0.000 0.875 4 R HN 0.393 nan 8.270 nan 0.000 0.462 5 L N -0.300 120.904 121.223 -0.031 0.000 3.184 5 L HA 0.186 4.526 4.340 0.000 0.000 0.283 5 L C -0.077 176.767 176.870 -0.045 0.000 1.218 5 L CA -0.345 54.470 54.840 -0.041 0.000 1.028 5 L CB 1.008 43.044 42.059 -0.037 0.000 1.400 5 L HN -0.098 nan 8.230 nan 0.000 0.591 6 T N 1.070 115.600 114.554 -0.040 0.000 2.891 6 T HA 0.181 4.532 4.350 0.000 0.000 0.296 6 T C 1.301 175.971 174.700 -0.049 0.000 1.025 6 T CA 1.587 63.664 62.100 -0.040 0.000 1.149 6 T CB 0.735 69.585 68.868 -0.030 0.000 1.007 6 T HN 0.671 nan 8.240 nan 0.000 0.528 7 G N 2.911 111.685 108.800 -0.043 0.000 2.205 7 G HA2 -0.237 3.723 3.960 0.000 0.000 0.261 7 G HA3 -0.237 3.723 3.960 0.000 0.000 0.261 7 G C 0.115 174.988 174.900 -0.045 0.000 0.980 7 G CA 0.208 45.282 45.100 -0.043 0.000 0.632 7 G HN 0.668 nan 8.290 nan 0.000 0.533 8 K N -0.060 120.324 120.400 -0.028 0.000 2.123 8 K HA 0.661 4.981 4.320 0.000 0.000 0.259 8 K C -0.325 176.363 176.600 0.148 0.000 0.960 8 K CA -0.714 55.624 56.287 0.086 0.000 0.872 8 K CB 2.555 35.063 32.500 0.014 0.000 1.079 8 K HN 0.029 nan 8.250 nan 0.000 0.440 9 V N 1.843 121.957 119.914 0.333 0.000 2.448 9 V HA 0.572 4.692 4.120 0.000 0.000 0.295 9 V C -0.526 175.589 176.094 0.035 0.000 1.025 9 V CA -0.757 61.575 62.300 0.055 0.000 0.859 9 V CB 1.349 33.167 31.823 -0.008 0.000 0.988 9 V HN 0.923 nan 8.190 nan 0.000 0.431 10 A N 4.626 127.460 122.820 0.024 0.000 2.380 10 A HA 0.964 5.284 4.320 0.000 0.000 0.315 10 A C -1.423 176.218 177.584 0.095 0.000 1.101 10 A CA -0.651 51.416 52.037 0.050 0.000 0.771 10 A CB 1.763 20.786 19.000 0.038 0.000 1.287 10 A HN 0.828 nan 8.150 nan 0.000 0.436 11 L N 1.945 123.233 121.223 0.108 0.000 2.349 11 L HA 0.694 5.034 4.340 0.000 0.000 0.278 11 L C -1.333 175.642 176.870 0.175 0.000 0.996 11 L CA -0.339 54.593 54.840 0.153 0.000 0.825 11 L CB 1.712 43.871 42.059 0.167 0.000 1.243 11 L HN 0.390 nan 8.230 nan 0.000 0.412 12 V N 4.118 124.151 119.914 0.198 0.000 2.378 12 V HA 0.576 4.696 4.120 0.000 0.000 0.288 12 V C 0.150 176.358 176.094 0.190 0.000 1.016 12 V CA -0.423 62.000 62.300 0.205 0.000 0.840 12 V CB 1.569 33.518 31.823 0.211 0.000 0.994 12 V HN 0.900 nan 8.190 nan 0.000 0.431 13 S N 3.013 118.818 115.700 0.175 0.000 2.586 13 S HA 0.627 5.097 4.470 0.000 0.000 0.274 13 S C 0.988 175.652 174.600 0.107 0.000 1.281 13 S CA 0.243 58.487 58.200 0.073 0.000 1.035 13 S CB 1.370 64.634 63.200 0.107 0.000 0.962 13 S HN 2.276 nan 8.310 nan 0.000 0.512 14 G N 1.433 110.273 108.800 0.067 0.000 2.273 14 G HA2 -0.138 3.822 3.960 0.000 0.000 0.280 14 G HA3 -0.138 3.822 3.960 0.000 0.000 0.280 14 G C 0.634 175.608 174.900 0.123 0.000 1.047 14 G CA 0.012 45.166 45.100 0.090 0.000 0.869 14 G HN 1.560 nan 8.290 nan 0.000 0.502 15 G N -1.028 107.896 108.800 0.207 0.000 3.189 15 G HA2 0.506 4.466 3.960 0.000 0.000 0.225 15 G HA3 0.506 4.466 3.960 0.000 0.000 0.225 15 G C 1.433 176.453 174.900 0.199 0.000 1.159 15 G CA 1.297 46.515 45.100 0.197 0.000 0.763 15 G HN 1.327 nan 8.290 nan 0.000 0.549 16 A N 0.619 123.582 122.820 0.239 0.000 2.066 16 A HA 0.369 4.689 4.320 0.000 0.000 0.218 16 A C 1.523 179.133 177.584 0.043 0.000 1.157 16 A CA 1.075 53.215 52.037 0.171 0.000 0.670 16 A CB -0.055 19.023 19.000 0.130 0.000 0.804 16 A HN 0.571 nan 8.150 nan 0.000 0.453 17 R N -4.307 116.206 120.500 0.022 0.000 2.902 17 R HA 0.525 4.865 4.340 0.000 0.000 0.264 17 R C 0.462 176.742 176.300 -0.033 0.000 1.059 17 R CA -0.379 55.714 56.100 -0.012 0.000 0.935 17 R CB -0.397 29.906 30.300 0.004 0.000 1.325 17 R HN 1.211 nan 8.270 nan 0.000 0.438 21 A N 1.129 123.853 122.820 -0.159 0.000 1.908 21 A HA 0.071 4.391 4.320 0.000 0.000 0.218 21 A C 2.542 180.021 177.584 -0.176 0.000 1.181 21 A CA 2.944 54.873 52.037 -0.179 0.000 0.627 21 A CB -0.815 18.105 19.000 -0.134 0.000 0.818 21 A HN 1.024 nan 8.150 nan 0.000 0.445 22 S N -1.238 114.348 115.700 -0.190 0.000 2.382 22 S HA -0.215 4.255 4.470 0.000 0.000 0.228 22 S C 2.038 176.615 174.600 -0.039 0.000 1.027 22 S CA 1.603 59.725 58.200 -0.131 0.000 0.991 22 S CB -0.574 62.536 63.200 -0.149 0.000 0.823 22 S HN 0.714 nan 8.310 nan 0.000 0.469 23 H N 0.779 119.824 119.070 -0.042 0.000 2.321 23 H HA 0.028 4.584 4.556 0.000 0.000 0.300 23 H C 2.388 177.682 175.328 -0.057 0.000 1.087 23 H CA 1.528 57.556 56.048 -0.033 0.000 1.319 23 H CB -1.102 28.653 29.762 -0.011 0.000 1.379 23 H HN 0.286 nan 8.280 nan 0.000 0.501 24 V N 1.340 121.265 119.914 0.018 0.000 2.255 24 V HA -0.282 3.838 4.120 0.000 0.000 0.247 24 V C 2.577 178.615 176.094 -0.093 0.000 1.051 24 V CA 2.037 64.283 62.300 -0.091 0.000 1.018 24 V CB -0.429 31.186 31.823 -0.346 0.000 0.641 24 V HN 0.335 nan 8.190 nan 0.000 0.445 25 R N 0.114 120.551 120.500 -0.105 0.000 2.081 25 R HA 0.023 4.363 4.340 0.000 0.000 0.235 25 R C 1.422 177.703 176.300 -0.033 0.000 1.131 25 R CA 0.975 57.030 56.100 -0.075 0.000 0.960 25 R CB -0.470 29.785 30.300 -0.075 0.000 0.856 25 R HN 0.553 nan 8.270 nan 0.000 0.436 29 A N -0.051 122.756 122.820 -0.021 0.000 2.019 29 A HA -0.125 4.195 4.320 0.000 0.000 0.219 29 A C 1.562 179.138 177.584 -0.014 0.000 1.164 29 A CA 1.909 53.937 52.037 -0.015 0.000 0.644 29 A CB -0.199 18.795 19.000 -0.011 0.000 0.805 29 A HN 0.495 nan 8.150 nan 0.000 0.449 30 E N -1.224 118.966 120.200 -0.016 0.000 2.437 30 E HA 0.246 4.596 4.350 0.000 0.000 0.189 30 E C 1.147 177.733 176.600 -0.023 0.000 1.054 30 E CA 0.561 56.952 56.400 -0.016 0.000 0.874 30 E CB -0.146 29.546 29.700 -0.013 0.000 1.011 30 E HN 0.743 nan 8.360 nan 0.000 0.474 31 G N 0.640 109.423 108.800 -0.029 0.000 2.175 31 G HA2 -0.273 3.687 3.960 0.000 0.000 0.244 31 G HA3 -0.273 3.687 3.960 0.000 0.000 0.244 31 G C 0.553 175.419 174.900 -0.057 0.000 0.982 31 G CA 0.116 45.194 45.100 -0.037 0.000 0.641 31 G HN 0.506 nan 8.290 nan 0.000 0.527 32 A N 0.057 122.840 122.820 -0.062 0.000 2.322 32 A HA 0.692 5.012 4.320 0.000 0.000 0.269 32 A C 0.384 177.871 177.584 -0.160 0.000 1.094 32 A CA -0.067 51.917 52.037 -0.088 0.000 0.807 32 A CB 0.611 19.576 19.000 -0.058 0.000 1.047 32 A HN 0.135 nan 8.150 nan 0.000 0.487 33 K N 0.876 121.109 120.400 -0.279 0.000 2.183 33 K HA 0.556 4.876 4.320 0.000 0.000 0.274 33 K C -1.167 175.183 176.600 -0.417 0.000 1.009 33 K CA -0.311 55.606 56.287 -0.617 0.000 0.888 33 K CB 1.536 33.281 32.500 -1.257 0.000 1.078 33 K HN 0.370 nan 8.250 nan 0.000 0.459 34 V N 2.901 122.682 119.914 -0.222 0.000 2.577 34 V HA 0.325 4.445 4.120 0.000 0.000 0.303 34 V C -0.382 175.906 176.094 0.323 0.000 1.042 34 V CA -1.077 61.263 62.300 0.067 0.000 0.872 34 V CB 2.168 34.047 31.823 0.093 0.000 0.998 34 V HN 0.370 nan 8.190 nan 0.000 0.423 35 V N 6.094 126.202 119.914 0.323 0.000 2.370 35 V HA 0.564 4.684 4.120 0.000 0.000 0.279 35 V C -0.438 175.825 176.094 0.281 0.000 1.029 35 V CA -0.398 62.075 62.300 0.289 0.000 0.870 35 V CB 0.989 32.927 31.823 0.192 0.000 0.984 35 V HN 0.773 nan 8.190 nan 0.000 0.451 36 F N 2.550 122.546 119.950 0.077 0.000 2.532 36 F HA 0.982 5.509 4.527 0.000 0.000 0.321 36 F C 0.254 176.028 175.800 -0.044 0.000 1.089 36 F CA -0.784 57.254 58.000 0.062 0.000 0.926 36 F CB 1.875 40.954 39.000 0.131 0.000 1.168 36 F HN 0.560 nan 8.300 nan 0.000 0.459 37 G N 1.363 110.120 108.800 -0.071 0.000 2.498 37 G HA2 0.580 4.540 3.960 0.000 0.000 0.312 37 G HA3 0.580 4.540 3.960 0.000 0.000 0.312 37 G C -2.202 172.632 174.900 -0.110 0.000 1.230 37 G CA -0.487 44.407 45.100 -0.344 0.000 0.968 37 G HN 0.828 nan 8.290 nan 0.000 0.481 38 D N -0.728 119.582 120.400 -0.150 0.000 2.792 38 D HA 0.127 4.767 4.640 0.000 0.000 0.335 38 D C 0.588 176.809 176.300 -0.132 0.000 1.353 38 D CA -0.390 53.606 54.000 -0.007 0.000 0.839 38 D CB 1.645 42.591 40.800 0.244 0.000 1.396 38 D HN 0.411 nan 8.370 nan 0.000 0.479 39 I N -1.050 119.489 120.570 -0.050 0.000 4.082 39 I HA 0.343 4.514 4.170 0.000 0.000 0.337 39 I C 0.234 176.428 176.117 0.128 0.000 1.352 39 I CA -0.110 61.174 61.300 -0.026 0.000 1.097 39 I CB 0.362 38.354 38.000 -0.013 0.000 1.048 39 I HN -0.019 nan 8.210 nan 0.000 0.393 40 L N 2.820 124.115 121.223 0.120 0.000 2.512 40 L HA 0.291 4.631 4.340 0.000 0.000 0.247 40 L C 0.489 177.394 176.870 0.058 0.000 1.204 40 L CA -0.317 54.573 54.840 0.083 0.000 1.153 40 L CB 0.063 42.151 42.059 0.048 0.000 1.415 40 L HN 0.084 nan 8.230 nan 0.000 0.406 41 D N 0.861 121.342 120.400 0.134 0.000 2.123 41 D HA -0.194 4.447 4.640 0.000 0.000 0.196 41 D C 1.664 177.890 176.300 -0.124 0.000 0.992 41 D CA 1.387 55.438 54.000 0.085 0.000 0.833 41 D CB 0.343 41.281 40.800 0.229 0.000 0.954 41 D HN 0.434 nan 8.370 nan 0.000 0.455 42 E N 1.232 121.401 120.200 -0.052 0.000 2.033 42 E HA -0.177 4.173 4.350 0.000 0.000 0.199 42 E C 2.095 178.630 176.600 -0.108 0.000 1.011 42 E CA 1.097 57.460 56.400 -0.062 0.000 0.815 42 E CB -0.366 29.318 29.700 -0.026 0.000 0.755 42 E HN 0.439 nan 8.360 nan 0.000 0.451 43 E N -0.193 119.948 120.200 -0.099 0.000 2.110 43 E HA -0.108 4.242 4.350 0.000 0.000 0.193 43 E C 2.175 178.675 176.600 -0.168 0.000 0.988 43 E CA 0.943 57.288 56.400 -0.093 0.000 0.804 43 E CB -0.333 29.340 29.700 -0.046 0.000 0.745 43 E HN 0.375 nan 8.360 nan 0.000 0.458 44 G N 1.711 110.277 108.800 -0.390 0.000 2.421 44 G HA2 -0.289 3.671 3.960 0.000 0.000 0.216 44 G HA3 -0.289 3.671 3.960 0.000 0.000 0.216 44 G C 1.413 175.897 174.900 -0.694 0.000 1.171 44 G CA 0.738 45.339 45.100 -0.831 0.000 0.775 44 G HN 0.122 nan 8.290 nan 0.000 0.543 45 K N 0.832 120.877 120.400 -0.591 0.000 2.097 45 K HA 0.147 4.467 4.320 0.000 0.000 0.206 45 K C 1.882 178.448 176.600 -0.058 0.000 1.049 45 K CA 0.416 56.580 56.287 -0.206 0.000 0.933 45 K CB -0.196 32.245 32.500 -0.099 0.000 0.717 45 K HN 0.364 nan 8.250 nan 0.000 0.442 49 A N 1.556 124.445 122.820 0.114 0.000 1.858 49 A HA -0.133 4.187 4.320 0.000 0.000 0.216 49 A C 1.776 179.399 177.584 0.065 0.000 1.190 49 A CA 2.030 54.110 52.037 0.072 0.000 0.617 49 A CB -0.738 18.288 19.000 0.043 0.000 0.827 49 A HN 0.815 nan 8.150 nan 0.000 0.443 50 E N -0.177 120.056 120.200 0.056 0.000 2.482 50 E HA 0.029 4.379 4.350 0.000 0.000 0.196 50 E C 1.231 177.858 176.600 0.045 0.000 1.047 50 E CA 0.546 56.969 56.400 0.039 0.000 0.869 50 E CB -0.223 29.488 29.700 0.019 0.000 0.836 50 E HN 0.606 nan 8.360 nan 0.000 0.520 51 L N 0.508 121.776 121.223 0.075 0.000 2.640 51 L HA 0.296 4.636 4.340 0.000 0.000 0.230 51 L C 1.323 178.254 176.870 0.102 0.000 1.123 51 L CA 0.069 54.957 54.840 0.080 0.000 0.900 51 L CB -0.226 41.893 42.059 0.101 0.000 1.146 51 L HN 0.223 nan 8.230 nan 0.000 0.484 52 A N 1.366 124.246 122.820 0.101 0.000 5.554 52 A HA -0.433 3.887 4.320 0.000 0.000 0.335 52 A C 1.721 179.386 177.584 0.134 0.000 1.745 52 A CA 1.853 53.950 52.037 0.100 0.000 0.758 52 A CB -1.455 17.588 19.000 0.072 0.000 1.400 52 A HN 0.486 nan 8.150 nan 0.000 0.410 53 D N -0.411 120.064 120.400 0.125 0.000 2.221 53 D HA -0.004 4.636 4.640 0.000 0.000 0.204 53 D C 1.910 178.353 176.300 0.239 0.000 0.982 53 D CA 1.840 55.945 54.000 0.174 0.000 0.857 53 D CB -0.492 40.392 40.800 0.139 0.000 0.934 53 D HN 0.921 nan 8.370 nan 0.000 0.475 54 A N -0.092 122.815 122.820 0.143 0.000 2.216 54 A HA 0.353 4.673 4.320 0.000 0.000 0.214 54 A C 1.049 178.688 177.584 0.092 0.000 1.160 54 A CA 1.157 53.231 52.037 0.061 0.000 0.725 54 A CB -0.108 18.902 19.000 0.017 0.000 0.784 54 A HN 0.377 nan 8.150 nan 0.000 0.472 55 A N -1.019 121.971 122.820 0.283 0.000 2.609 55 A HA 0.755 5.075 4.320 0.000 0.000 0.291 55 A C -0.996 176.853 177.584 0.442 0.000 1.096 55 A CA -0.836 51.443 52.037 0.403 0.000 0.684 55 A CB 1.106 20.334 19.000 0.379 0.000 1.282 55 A HN 0.109 nan 8.150 nan 0.000 0.412 56 R N 0.161 120.907 120.500 0.409 0.000 2.574 56 R HA 0.398 4.738 4.340 0.000 0.000 0.288 56 R C -1.983 174.234 176.300 -0.138 0.000 1.004 56 R CA -0.395 55.793 56.100 0.147 0.000 0.895 56 R CB 1.688 32.015 30.300 0.046 0.000 1.191 56 R HN 0.784 nan 8.270 nan 0.000 0.444 57 Y N 2.702 122.739 120.300 -0.439 0.000 2.342 57 Y HA 0.509 5.059 4.550 0.000 0.000 0.334 57 Y C -0.397 175.248 175.900 -0.424 0.000 1.067 57 Y CA -0.687 56.886 58.100 -0.879 0.000 1.128 57 Y CB 1.245 39.227 38.460 -0.797 0.000 1.200 57 Y HN 0.358 nan 8.280 nan 0.000 0.464 58 V N 3.590 122.716 119.914 -1.314 0.000 2.876 58 V HA 0.412 4.532 4.120 0.000 0.000 0.312 58 V C -0.749 174.690 176.094 -1.091 0.000 1.085 58 V CA -0.979 60.800 62.300 -0.868 0.000 0.945 58 V CB 1.636 33.174 31.823 -0.475 0.000 1.017 58 V HN 0.946 nan 8.190 nan 0.000 0.428 59 H N 3.865 122.560 119.070 -0.625 0.000 2.722 59 H HA 0.593 5.149 4.556 0.000 0.000 0.328 59 H C -1.448 173.667 175.328 -0.354 0.000 1.067 59 H CA -0.081 55.734 56.048 -0.388 0.000 1.447 59 H CB 1.615 31.279 29.762 -0.163 0.000 1.469 59 H HN 0.742 nan 8.280 nan 0.000 0.544 60 L N 6.719 127.463 121.223 -0.798 0.000 2.555 60 L HA 0.208 4.548 4.340 0.000 0.000 0.264 60 L C -1.450 175.048 176.870 -0.620 0.000 0.972 60 L CA -0.592 53.857 54.840 -0.651 0.000 0.876 60 L CB 1.508 43.178 42.059 -0.647 0.000 1.216 60 L HN 0.578 nan 8.230 nan 0.000 0.415 61 D N 3.590 123.699 120.400 -0.484 0.000 2.380 61 D HA 0.135 4.775 4.640 0.000 0.000 0.230 61 D C 1.417 177.542 176.300 -0.291 0.000 1.154 61 D CA 0.027 53.853 54.000 -0.289 0.000 0.859 61 D CB 1.626 42.356 40.800 -0.117 0.000 1.045 61 D HN 0.497 nan 8.370 nan 0.000 0.495 62 V N 2.332 122.081 119.914 -0.275 0.000 2.944 62 V HA -0.199 3.921 4.120 0.000 0.000 0.265 62 V C 1.679 177.908 176.094 0.225 0.000 1.125 62 V CA 2.183 64.415 62.300 -0.113 0.000 1.145 62 V CB -1.613 30.299 31.823 0.147 0.000 0.725 62 V HN 0.658 nan 8.190 nan 0.000 0.510 63 T N -3.813 110.801 114.554 0.099 0.000 3.129 63 T HA 0.160 4.510 4.350 0.000 0.000 0.251 63 T C 0.800 175.573 174.700 0.122 0.000 1.117 63 T CA 0.102 62.281 62.100 0.130 0.000 1.034 63 T CB -0.107 68.808 68.868 0.078 0.000 0.968 63 T HN 0.455 nan 8.240 nan 0.000 0.526 64 Q N 2.245 122.100 119.800 0.091 0.000 2.466 64 Q HA 0.360 4.700 4.340 0.000 0.000 0.242 64 Q C -1.782 174.308 176.000 0.150 0.000 1.046 64 Q CA -3.132 52.718 55.803 0.078 0.000 0.841 64 Q CB 1.855 30.601 28.738 0.014 0.000 1.193 64 Q HN 0.175 nan 8.270 nan 0.000 0.508 65 P HA -0.225 nan 4.420 nan 0.000 0.217 65 P C 0.545 177.935 177.300 0.150 0.000 1.148 65 P CA 1.281 64.500 63.100 0.200 0.000 0.828 65 P CB 0.391 32.144 31.700 0.089 0.000 0.783 66 A N 0.098 122.967 122.820 0.082 0.000 1.969 66 A HA -0.196 4.124 4.320 0.000 0.000 0.218 66 A C 2.328 179.933 177.584 0.036 0.000 1.169 66 A CA 1.317 53.383 52.037 0.049 0.000 0.635 66 A CB -1.141 17.875 19.000 0.026 0.000 0.810 66 A HN 0.227 nan 8.150 nan 0.000 0.445 67 Q N -1.917 117.889 119.800 0.010 0.000 2.172 67 Q HA -0.171 4.169 4.340 0.000 0.000 0.200 67 Q C 1.862 177.806 176.000 -0.093 0.000 0.964 67 Q CA 1.222 56.978 55.803 -0.078 0.000 0.855 67 Q CB -0.180 28.462 28.738 -0.160 0.000 0.918 67 Q HN 0.893 nan 8.270 nan 0.000 0.444 68 W N 1.528 122.794 121.300 -0.057 0.000 2.381 68 W HA -0.123 4.538 4.660 0.000 0.000 0.301 68 W C 2.402 178.883 176.519 -0.063 0.000 1.205 68 W CA 0.852 58.158 57.345 -0.064 0.000 1.285 68 W CB 0.104 29.524 29.460 -0.066 0.000 1.133 68 W HN 0.056 nan 8.180 nan 0.000 0.521 69 K N 0.538 121.051 120.400 0.188 0.000 2.063 69 K HA -0.217 4.104 4.320 0.000 0.000 0.208 69 K C 2.094 178.719 176.600 0.042 0.000 1.048 69 K CA 1.778 58.116 56.287 0.085 0.000 0.928 69 K CB -0.395 32.133 32.500 0.047 0.000 0.713 69 K HN 0.093 nan 8.250 nan 0.000 0.442 70 A N 0.834 123.664 122.820 0.016 0.000 1.930 70 A HA -0.040 4.280 4.320 0.000 0.000 0.217 70 A C 2.286 179.844 177.584 -0.042 0.000 1.175 70 A CA 1.663 53.685 52.037 -0.025 0.000 0.627 70 A CB -0.654 18.319 19.000 -0.045 0.000 0.815 70 A HN 0.497 nan 8.150 nan 0.000 0.443 71 A N -0.508 122.288 122.820 -0.041 0.000 1.898 71 A HA 0.011 4.331 4.320 0.000 0.000 0.216 71 A C 2.200 179.789 177.584 0.007 0.000 1.181 71 A CA 1.746 53.748 52.037 -0.057 0.000 0.620 71 A CB -0.875 18.074 19.000 -0.086 0.000 0.819 71 A HN 0.374 nan 8.150 nan 0.000 0.442 72 V N 0.718 120.666 119.914 0.057 0.000 2.427 72 V HA -0.222 3.899 4.120 0.000 0.000 0.248 72 V C 2.086 178.184 176.094 0.007 0.000 1.051 72 V CA 2.185 64.514 62.300 0.047 0.000 1.048 72 V CB -0.801 31.053 31.823 0.053 0.000 0.666 72 V HN 0.493 nan 8.190 nan 0.000 0.456 73 D N -0.008 120.387 120.400 -0.007 0.000 2.144 73 D HA -0.136 4.504 4.640 0.000 0.000 0.199 73 D C 2.274 178.545 176.300 -0.049 0.000 0.984 73 D CA 1.828 55.812 54.000 -0.027 0.000 0.834 73 D CB -0.390 40.393 40.800 -0.029 0.000 0.955 73 D HN 0.397 nan 8.370 nan 0.000 0.465 74 T N 0.803 115.321 114.554 -0.060 0.000 2.746 74 T HA -0.120 4.230 4.350 0.000 0.000 0.267 74 T C 2.043 176.676 174.700 -0.111 0.000 1.039 74 T CA 1.538 63.578 62.100 -0.101 0.000 1.142 74 T CB -0.267 68.536 68.868 -0.109 0.000 0.866 74 T HN 0.204 nan 8.240 nan 0.000 0.444 75 A N 0.857 123.664 122.820 -0.021 0.000 1.902 75 A HA -0.036 4.284 4.320 0.000 0.000 0.217 75 A C 2.583 180.194 177.584 0.045 0.000 1.181 75 A CA 1.353 53.439 52.037 0.081 0.000 0.623 75 A CB -0.920 18.147 19.000 0.112 0.000 0.818 75 A HN 0.362 nan 8.150 nan 0.000 0.443 76 V N 0.369 120.279 119.914 -0.006 0.000 2.323 76 V HA -0.209 3.911 4.120 0.000 0.000 0.244 76 V C 3.048 179.123 176.094 -0.033 0.000 1.041 76 V CA 2.428 64.720 62.300 -0.012 0.000 1.025 76 V CB -1.362 30.449 31.823 -0.021 0.000 0.656 76 V HN 0.837 nan 8.190 nan 0.000 0.451 77 T N -0.831 113.682 114.554 -0.068 0.000 2.777 77 T HA -0.092 4.258 4.350 0.000 0.000 0.266 77 T C 1.874 176.488 174.700 -0.143 0.000 1.040 77 T CA 1.569 63.618 62.100 -0.085 0.000 1.141 77 T CB -0.392 68.424 68.868 -0.086 0.000 0.868 77 T HN 0.424 nan 8.240 nan 0.000 0.444 78 A N 0.268 122.923 122.820 -0.275 0.000 1.970 78 A HA 0.362 4.682 4.320 0.000 0.000 0.216 78 A C 1.732 178.987 177.584 -0.548 0.000 1.170 78 A CA 0.658 52.379 52.037 -0.526 0.000 0.645 78 A CB -0.576 17.889 19.000 -0.891 0.000 0.816 78 A HN 0.630 nan 8.150 nan 0.000 0.447 79 F N -2.142 117.811 119.950 0.005 0.000 2.706 79 F HA 0.380 4.907 4.527 0.000 0.000 0.313 79 F C 1.744 177.554 175.800 0.017 0.000 1.096 79 F CA 0.358 58.368 58.000 0.016 0.000 1.219 79 F CB 0.921 39.933 39.000 0.021 0.000 1.051 79 F HN 0.363 nan 8.300 nan 0.000 0.568 80 G N 0.850 109.725 108.800 0.126 0.000 2.199 80 G HA2 -0.060 3.900 3.960 0.000 0.000 0.254 80 G HA3 -0.060 3.900 3.960 0.000 0.000 0.254 80 G C 0.436 175.373 174.900 0.062 0.000 0.982 80 G CA -0.105 45.047 45.100 0.086 0.000 0.632 80 G HN 0.876 nan 8.290 nan 0.000 0.529 81 G N -1.583 107.237 108.800 0.034 0.000 2.490 81 G HA2 0.682 4.642 3.960 0.000 0.000 0.308 81 G HA3 0.682 4.642 3.960 0.000 0.000 0.308 81 G C -2.118 172.629 174.900 -0.254 0.000 1.286 81 G CA 0.089 45.123 45.100 -0.109 0.000 0.825 81 G HN 1.524 nan 8.290 nan 0.000 0.479 82 L N 0.023 120.923 121.223 -0.538 0.000 2.737 82 L HA 0.605 4.945 4.340 0.000 0.000 0.261 82 L C -0.300 176.264 176.870 -0.510 0.000 0.949 82 L CA -0.626 53.961 54.840 -0.421 0.000 0.952 82 L CB 1.286 43.257 42.059 -0.147 0.000 1.337 82 L HN 0.731 nan 8.230 nan 0.000 0.430 83 H N 3.837 122.914 119.070 0.012 0.000 3.058 83 H HA 0.484 5.040 4.556 0.000 0.000 0.258 83 H C -0.361 174.955 175.328 -0.020 0.000 1.015 83 H CA 0.265 56.308 56.048 -0.009 0.000 1.210 83 H CB 1.275 31.027 29.762 -0.017 0.000 1.481 83 H HN 0.260 nan 8.280 nan 0.000 0.492 84 V N 2.216 122.167 119.914 0.061 0.000 2.760 84 V HA 0.293 4.413 4.120 0.000 0.000 0.309 84 V C -1.000 175.108 176.094 0.023 0.000 1.077 84 V CA -0.932 61.385 62.300 0.028 0.000 0.910 84 V CB 2.993 34.829 31.823 0.021 0.000 1.008 84 V HN 0.035 nan 8.190 nan 0.000 0.424 85 L N 5.305 126.534 121.223 0.010 0.000 2.409 85 L HA 0.786 5.126 4.340 0.000 0.000 0.272 85 L C -0.930 175.956 176.870 0.026 0.000 0.980 85 L CA -0.182 54.678 54.840 0.034 0.000 0.826 85 L CB 2.093 44.154 42.059 0.003 0.000 1.268 85 L HN 0.437 nan 8.230 nan 0.000 0.407 86 V N 4.842 124.798 119.914 0.069 0.000 2.275 86 V HA 0.403 4.523 4.120 0.000 0.000 0.272 86 V C 0.123 176.292 176.094 0.124 0.000 1.028 86 V CA -0.647 61.686 62.300 0.054 0.000 0.810 86 V CB 0.795 32.642 31.823 0.040 0.000 1.043 86 V HN 0.712 nan 8.190 nan 0.000 0.453 87 N N 4.499 123.257 118.700 0.098 0.000 2.671 87 N HA 0.033 4.773 4.740 0.000 0.000 0.274 87 N C 1.062 176.651 175.510 0.132 0.000 1.188 87 N CA 0.218 53.355 53.050 0.145 0.000 1.065 87 N CB 0.213 38.744 38.487 0.073 0.000 1.415 87 N HN 0.700 nan 8.380 nan 0.000 0.511 88 N N 0.916 119.716 118.700 0.167 0.000 2.415 88 N HA -0.005 4.735 4.740 0.000 0.000 0.174 88 N C 0.142 175.735 175.510 0.138 0.000 1.048 88 N CA -0.095 53.051 53.050 0.160 0.000 0.895 88 N CB 0.372 38.991 38.487 0.220 0.000 1.036 88 N HN 0.278 nan 8.380 nan 0.000 0.449 89 A N 0.463 123.368 122.820 0.141 0.000 2.565 89 A HA 0.469 4.789 4.320 0.000 0.000 0.237 89 A C 0.562 178.216 177.584 0.116 0.000 1.053 89 A CA 0.798 52.902 52.037 0.112 0.000 0.755 89 A CB -0.294 18.759 19.000 0.088 0.000 0.980 89 A HN 0.458 nan 8.150 nan 0.000 0.506 90 G N 0.467 109.335 108.800 0.112 0.000 2.489 90 G HA2 0.568 4.528 3.960 0.000 0.000 0.291 90 G HA3 0.568 4.528 3.960 0.000 0.000 0.291 90 G C -0.856 174.134 174.900 0.151 0.000 1.487 90 G CA -0.115 45.065 45.100 0.133 0.000 0.795 90 G HN 1.626 nan 8.290 nan 0.000 0.513 91 I N -1.938 118.742 120.570 0.183 0.000 3.042 91 I HA 0.954 5.124 4.170 0.000 0.000 0.310 91 I C -1.645 174.624 176.117 0.254 0.000 1.117 91 I CA -1.543 59.863 61.300 0.177 0.000 1.003 91 I CB 2.491 40.567 38.000 0.128 0.000 1.228 91 I HN 0.641 nan 8.210 nan 0.000 0.443 92 L N 3.892 125.209 121.223 0.158 0.000 2.409 92 L HA 0.638 4.978 4.340 0.000 0.000 0.272 92 L C -1.659 175.262 176.870 0.084 0.000 0.980 92 L CA 0.030 54.907 54.840 0.062 0.000 0.826 92 L CB 1.691 43.653 42.059 -0.161 0.000 1.268 92 L HN 0.925 nan 8.230 nan 0.000 0.407 93 N N 4.830 123.613 118.700 0.138 0.000 2.284 93 N HA 0.740 5.480 4.740 0.000 0.000 0.289 93 N C -1.052 174.574 175.510 0.192 0.000 1.179 93 N CA -0.760 52.393 53.050 0.172 0.000 0.774 93 N CB 1.727 40.361 38.487 0.245 0.000 1.548 93 N HN 0.699 nan 8.380 nan 0.000 0.473 94 I N -4.033 116.638 120.570 0.170 0.000 3.145 94 I HA 1.018 5.188 4.170 0.000 0.000 0.313 94 I C -0.220 175.996 176.117 0.164 0.000 1.122 94 I CA -1.212 60.140 61.300 0.087 0.000 0.987 94 I CB 2.248 40.273 38.000 0.041 0.000 1.236 94 I HN 0.795 nan 8.210 nan 0.000 0.453 95 G N 1.267 110.085 108.800 0.030 0.000 2.351 95 G HA2 0.351 4.311 3.960 0.000 0.000 0.296 95 G HA3 0.351 4.311 3.960 0.000 0.000 0.296 95 G C -0.656 174.285 174.900 0.068 0.000 1.685 95 G CA -0.293 44.894 45.100 0.145 0.000 0.936 95 G HN 1.045 nan 8.290 nan 0.000 0.714 96 T N 0.003 114.631 114.554 0.124 0.000 2.734 96 T HA 0.350 4.701 4.350 0.000 0.000 0.314 96 T C 1.975 176.804 174.700 0.214 0.000 1.057 96 T CA 0.160 62.357 62.100 0.162 0.000 1.047 96 T CB 0.727 69.662 68.868 0.111 0.000 0.991 96 T HN 0.529 nan 8.240 nan 0.000 0.540 97 I N 0.726 121.395 120.570 0.165 0.000 2.194 97 I HA -0.220 3.950 4.170 0.000 0.000 0.246 97 I C 2.643 178.792 176.117 0.054 0.000 1.093 97 I CA 1.823 63.128 61.300 0.009 0.000 1.355 97 I CB -0.471 37.459 38.000 -0.118 0.000 1.046 97 I HN 0.721 nan 8.210 nan 0.000 0.413 98 E N 0.545 120.779 120.200 0.058 0.000 2.076 98 E HA -0.198 4.152 4.350 0.000 0.000 0.190 98 E C 1.807 178.453 176.600 0.076 0.000 0.979 98 E CA 1.297 57.726 56.400 0.047 0.000 0.807 98 E CB -0.245 29.473 29.700 0.029 0.000 0.761 98 E HN 0.572 nan 8.360 nan 0.000 0.454 99 D N 0.018 120.481 120.400 0.105 0.000 2.234 99 D HA -0.183 4.457 4.640 0.000 0.000 0.205 99 D C 0.211 176.609 176.300 0.164 0.000 0.962 99 D CA 0.063 54.129 54.000 0.109 0.000 0.855 99 D CB -0.338 40.519 40.800 0.095 0.000 0.951 99 D HN 0.107 nan 8.370 nan 0.000 0.500 100 Y N 2.134 122.474 120.300 0.067 0.000 2.721 100 Y HA 0.256 4.807 4.550 0.000 0.000 0.329 100 Y C 0.289 176.234 175.900 0.076 0.000 1.211 100 Y CA -0.742 57.415 58.100 0.095 0.000 1.512 100 Y CB 0.293 38.846 38.460 0.156 0.000 1.249 100 Y HN 0.086 nan 8.280 nan 0.000 0.549 101 A N 7.052 129.723 122.820 -0.247 0.000 2.363 101 A HA 0.268 4.588 4.320 0.000 0.000 0.270 101 A C 0.902 178.318 177.584 -0.280 0.000 1.121 101 A CA -0.566 51.347 52.037 -0.207 0.000 0.800 101 A CB 0.205 19.119 19.000 -0.143 0.000 1.052 101 A HN 1.042 nan 8.150 nan 0.000 0.493 102 L N 1.933 123.088 121.223 -0.114 0.000 2.265 102 L HA -0.165 4.175 4.340 0.000 0.000 0.215 102 L C 2.710 179.600 176.870 0.034 0.000 1.117 102 L CA 1.865 56.688 54.840 -0.030 0.000 0.782 102 L CB -0.751 41.297 42.059 -0.017 0.000 0.914 102 L HN 1.010 nan 8.230 nan 0.000 0.441 103 T N -3.832 110.706 114.554 -0.027 0.000 2.904 103 T HA -0.128 4.222 4.350 0.000 0.000 0.267 103 T C 1.558 176.244 174.700 -0.023 0.000 1.059 103 T CA 0.770 62.868 62.100 -0.003 0.000 1.137 103 T CB -0.126 68.733 68.868 -0.014 0.000 0.879 103 T HN 0.374 nan 8.240 nan 0.000 0.467 104 E N 0.016 120.137 120.200 -0.132 0.000 2.106 104 E HA -0.062 4.288 4.350 0.000 0.000 0.192 104 E C 1.881 178.455 176.600 -0.042 0.000 0.984 104 E CA 0.890 57.200 56.400 -0.150 0.000 0.806 104 E CB -0.223 29.254 29.700 -0.371 0.000 0.750 104 E HN 0.652 nan 8.360 nan 0.000 0.458 105 W N 1.923 123.052 121.300 -0.285 0.000 2.355 105 W HA -0.195 4.465 4.660 0.000 0.000 0.309 105 W C 1.664 178.226 176.519 0.072 0.000 1.206 105 W CA 1.177 58.548 57.345 0.044 0.000 1.284 105 W CB -0.066 29.454 29.460 0.100 0.000 1.145 105 W HN 0.048 nan 8.180 nan 0.000 0.502 106 Q N 0.691 120.589 119.800 0.163 0.000 2.084 106 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 106 Q C 2.180 178.172 176.000 -0.014 0.000 0.978 106 Q CA 1.933 57.772 55.803 0.061 0.000 0.844 106 Q CB -0.727 28.085 28.738 0.123 0.000 0.898 106 Q HN 0.218 nan 8.270 nan 0.000 0.426 107 R N 0.993 121.500 120.500 0.013 0.000 2.081 107 R HA -0.031 4.309 4.340 0.000 0.000 0.235 107 R C 2.035 178.340 176.300 0.009 0.000 1.131 107 R CA 1.122 57.232 56.100 0.017 0.000 0.960 107 R CB -0.815 29.503 30.300 0.028 0.000 0.856 107 R HN 0.340 nan 8.270 nan 0.000 0.436 108 I N -0.341 120.230 120.570 0.002 0.000 2.439 108 I HA -0.174 3.996 4.170 0.000 0.000 0.251 108 I C 1.222 177.294 176.117 -0.075 0.000 1.139 108 I CA 0.741 62.048 61.300 0.012 0.000 1.438 108 I CB 0.072 38.127 38.000 0.091 0.000 1.085 108 I HN 0.201 nan 8.210 nan 0.000 0.427 109 L N 0.734 121.840 121.223 -0.194 0.000 2.056 109 L HA -0.236 4.104 4.340 0.000 0.000 0.207 109 L C 1.988 178.811 176.870 -0.078 0.000 1.078 109 L CA 1.772 56.480 54.840 -0.220 0.000 0.749 109 L CB -0.835 41.024 42.059 -0.333 0.000 0.901 109 L HN 0.226 nan 8.230 nan 0.000 0.433 110 D N -1.133 119.245 120.400 -0.036 0.000 2.097 110 D HA -0.145 4.495 4.640 0.000 0.000 0.195 110 D C 2.323 178.654 176.300 0.050 0.000 0.989 110 D CA 1.386 55.399 54.000 0.021 0.000 0.827 110 D CB -0.249 40.569 40.800 0.031 0.000 0.966 110 D HN 0.137 nan 8.370 nan 0.000 0.456 111 V N 1.137 121.079 119.914 0.046 0.000 2.273 111 V HA -0.145 3.975 4.120 0.000 0.000 0.242 111 V C 1.849 177.990 176.094 0.078 0.000 1.035 111 V CA 1.444 63.787 62.300 0.072 0.000 1.013 111 V CB -0.463 31.402 31.823 0.071 0.000 0.652 111 V HN 0.069 nan 8.190 nan 0.000 0.452 112 N N -0.212 118.516 118.700 0.048 0.000 2.270 112 N HA -0.043 4.697 4.740 0.000 0.000 0.181 112 N C 1.363 176.880 175.510 0.011 0.000 1.016 112 N CA 0.961 54.028 53.050 0.028 0.000 0.870 112 N CB -0.093 38.390 38.487 -0.007 0.000 0.979 112 N HN 0.380 nan 8.380 nan 0.000 0.431 113 L N -0.278 120.945 121.223 0.000 0.000 2.379 113 L HA 0.209 4.549 4.340 0.000 0.000 0.190 113 L C 1.812 178.715 176.870 0.055 0.000 1.111 113 L CA 1.455 56.295 54.840 -0.000 0.000 0.820 113 L CB -1.036 40.994 42.059 -0.047 0.000 1.046 113 L HN -0.067 nan 8.230 nan 0.000 0.485 114 T N -0.020 114.574 114.554 0.066 0.000 2.788 114 T HA -0.097 4.254 4.350 0.000 0.000 0.268 114 T C 1.648 176.443 174.700 0.158 0.000 1.044 114 T CA 1.308 63.486 62.100 0.130 0.000 1.139 114 T CB -0.881 68.050 68.868 0.106 0.000 0.867 114 T HN 0.576 nan 8.240 nan 0.000 0.454 115 G N 0.913 109.809 108.800 0.160 0.000 2.422 115 G HA2 -0.171 3.790 3.960 0.000 0.000 0.218 115 G HA3 -0.171 3.790 3.960 0.000 0.000 0.218 115 G C 1.683 176.703 174.900 0.200 0.000 1.146 115 G CA 0.821 46.076 45.100 0.259 0.000 0.769 115 G HN 0.443 nan 8.290 nan 0.000 0.547 116 V N 0.191 120.180 119.914 0.124 0.000 2.358 116 V HA -0.087 4.033 4.120 0.000 0.000 0.246 116 V C 2.314 178.400 176.094 -0.015 0.000 1.047 116 V CA 1.589 63.918 62.300 0.049 0.000 1.035 116 V CB -0.570 31.284 31.823 0.052 0.000 0.658 116 V HN 0.351 nan 8.190 nan 0.000 0.452 117 F N 0.484 120.362 119.950 -0.120 0.000 2.134 117 F HA -0.119 4.408 4.527 0.000 0.000 0.299 117 F C 2.024 177.675 175.800 -0.248 0.000 1.097 117 F CA 1.380 59.291 58.000 -0.148 0.000 1.264 117 F CB -0.410 38.538 39.000 -0.087 0.000 1.001 117 F HN 0.028 nan 8.300 nan 0.000 0.479 118 L N -0.486 120.537 121.223 -0.333 0.000 2.083 118 L HA -0.138 4.202 4.340 0.000 0.000 0.209 118 L C 2.775 178.940 176.870 -1.174 0.000 1.083 118 L CA 1.306 55.785 54.840 -0.601 0.000 0.752 118 L CB -1.656 40.255 42.059 -0.245 0.000 0.899 118 L HN 0.295 nan 8.230 nan 0.000 0.433 119 G N 0.522 108.383 108.800 -1.566 0.000 2.446 119 G HA2 -0.231 3.729 3.960 0.000 0.000 0.217 119 G HA3 -0.231 3.729 3.960 0.000 0.000 0.217 119 G C 1.592 175.930 174.900 -0.936 0.000 1.168 119 G CA 0.721 44.545 45.100 -2.128 0.000 0.771 119 G HN 0.266 nan 8.290 nan 0.000 0.551 120 I N 0.288 120.501 120.570 -0.594 0.000 2.163 120 I HA -0.208 3.962 4.170 0.000 0.000 0.243 120 I C 3.076 178.961 176.117 -0.386 0.000 1.085 120 I CA 1.197 62.282 61.300 -0.359 0.000 1.347 120 I CB -0.239 37.645 38.000 -0.193 0.000 1.044 120 I HN 0.112 nan 8.210 nan 0.000 0.408 121 R N 0.725 120.897 120.500 -0.547 0.000 2.091 121 R HA -0.168 4.172 4.340 0.000 0.000 0.238 121 R C 2.425 178.535 176.300 -0.316 0.000 1.136 121 R CA 1.620 57.440 56.100 -0.468 0.000 0.959 121 R CB -0.527 29.415 30.300 -0.598 0.000 0.856 121 R HN 0.396 nan 8.270 nan 0.000 0.437 122 A N 0.872 123.483 122.820 -0.348 0.000 1.929 122 A HA -0.092 4.228 4.320 0.000 0.000 0.216 122 A C 2.274 179.781 177.584 -0.128 0.000 1.176 122 A CA 1.500 53.423 52.037 -0.190 0.000 0.628 122 A CB -0.423 18.509 19.000 -0.114 0.000 0.816 122 A HN 0.262 nan 8.150 nan 0.000 0.444 123 V N -1.054 118.762 119.914 -0.164 0.000 3.306 123 V HA -0.039 4.081 4.120 0.000 0.000 0.264 123 V C 2.088 178.130 176.094 -0.087 0.000 1.149 123 V CA 1.272 63.514 62.300 -0.098 0.000 1.143 123 V CB -1.081 30.687 31.823 -0.092 0.000 0.767 123 V HN 0.486 nan 8.190 nan 0.000 0.476 124 V N -1.031 118.820 119.914 -0.105 0.000 2.515 124 V HA -0.140 3.980 4.120 0.000 0.000 0.250 124 V C 2.524 178.586 176.094 -0.055 0.000 1.058 124 V CA 2.197 64.451 62.300 -0.077 0.000 1.064 124 V CB -1.082 30.691 31.823 -0.084 0.000 0.675 124 V HN 0.596 nan 8.190 nan 0.000 0.461 125 K N 1.844 122.210 120.400 -0.056 0.000 1.985 125 K HA -0.023 4.297 4.320 0.000 0.000 0.210 125 K C -0.944 175.639 176.600 -0.030 0.000 1.047 125 K CA 1.224 57.487 56.287 -0.039 0.000 0.932 125 K CB -1.376 31.101 32.500 -0.037 0.000 0.716 125 K HN 0.542 nan 8.250 nan 0.000 0.439 129 E N 1.307 121.509 120.200 0.003 0.000 2.152 129 E HA -0.031 4.319 4.350 0.000 0.000 0.192 129 E C 1.748 178.360 176.600 0.020 0.000 0.983 129 E CA 1.135 57.540 56.400 0.008 0.000 0.818 129 E CB 0.117 29.820 29.700 0.004 0.000 0.758 129 E HN 0.313 nan 8.360 nan 0.000 0.467 130 A N 0.440 123.280 122.820 0.033 0.000 2.072 130 A HA 0.182 4.502 4.320 0.000 0.000 0.216 130 A C 1.876 179.485 177.584 0.042 0.000 1.156 130 A CA 1.005 53.076 52.037 0.056 0.000 0.701 130 A CB -0.247 18.822 19.000 0.114 0.000 0.816 130 A HN 0.338 nan 8.150 nan 0.000 0.458 131 G N -0.950 107.868 108.800 0.030 0.000 2.136 131 G HA2 -0.173 3.787 3.960 0.000 0.000 0.242 131 G HA3 -0.173 3.787 3.960 0.000 0.000 0.242 131 G C 0.056 174.968 174.900 0.019 0.000 0.989 131 G CA 0.756 45.868 45.100 0.019 0.000 0.682 131 G HN 1.380 nan 8.290 nan 0.000 0.522 132 R N -1.736 118.784 120.500 0.032 0.000 2.728 132 R HA 0.850 5.191 4.340 0.000 0.000 0.274 132 R C -0.044 176.284 176.300 0.047 0.000 1.032 132 R CA -0.194 55.922 56.100 0.027 0.000 0.866 132 R CB 0.422 30.729 30.300 0.012 0.000 1.263 132 R HN 1.816 nan 8.270 nan 0.000 0.475 133 G N -0.878 107.938 108.800 0.026 0.000 2.340 133 G HA2 0.423 4.383 3.960 0.000 0.000 0.298 133 G HA3 0.423 4.383 3.960 0.000 0.000 0.298 133 G C -1.752 173.144 174.900 -0.007 0.000 1.498 133 G CA -0.260 44.859 45.100 0.032 0.000 0.847 133 G HN 0.779 nan 8.290 nan 0.000 0.594 134 S N -0.305 115.386 115.700 -0.015 0.000 2.733 134 S HA 0.689 5.159 4.470 0.000 0.000 0.294 134 S C -0.569 174.003 174.600 -0.047 0.000 1.149 134 S CA -0.649 57.522 58.200 -0.048 0.000 1.034 134 S CB 0.495 63.649 63.200 -0.078 0.000 1.015 134 S HN 0.614 nan 8.310 nan 0.000 0.486 135 I N 5.488 126.027 120.570 -0.052 0.000 2.354 135 I HA 0.478 4.648 4.170 0.000 0.000 0.292 135 I C -0.637 175.445 176.117 -0.058 0.000 0.989 135 I CA -0.667 60.603 61.300 -0.049 0.000 1.188 135 I CB 1.568 39.540 38.000 -0.048 0.000 1.342 135 I HN 0.559 nan 8.210 nan 0.000 0.457 136 I N 6.420 126.955 120.570 -0.058 0.000 2.390 136 I HA 0.269 4.439 4.170 0.000 0.000 0.283 136 I C -0.603 175.486 176.117 -0.047 0.000 1.016 136 I CA -0.567 60.689 61.300 -0.073 0.000 1.151 136 I CB 0.815 38.748 38.000 -0.110 0.000 1.293 136 I HN 0.492 nan 8.210 nan 0.000 0.458 137 N N 7.132 125.806 118.700 -0.043 0.000 2.434 137 N HA 0.357 5.097 4.740 0.000 0.000 0.272 137 N C -0.433 175.034 175.510 -0.072 0.000 1.040 137 N CA -0.483 52.543 53.050 -0.039 0.000 0.956 137 N CB 2.092 40.556 38.487 -0.037 0.000 1.108 137 N HN 0.376 nan 8.380 nan 0.000 0.481 138 I N 1.341 121.884 120.570 -0.045 0.000 2.308 138 I HA 0.093 4.263 4.170 0.000 0.000 0.293 138 I C 1.308 177.351 176.117 -0.123 0.000 1.078 138 I CA 0.213 61.477 61.300 -0.060 0.000 1.292 138 I CB -0.178 37.842 38.000 0.034 0.000 1.423 138 I HN 0.408 nan 8.210 nan 0.000 0.493 139 S N 5.175 120.709 115.700 -0.278 0.000 2.626 139 S HA 0.772 5.242 4.470 0.000 0.000 0.243 139 S C 0.197 174.645 174.600 -0.253 0.000 1.116 139 S CA 0.288 58.278 58.200 -0.350 0.000 1.089 139 S CB 1.061 63.859 63.200 -0.670 0.000 1.180 139 S HN 0.787 nan 8.310 nan 0.000 0.523 140 S N -0.866 114.712 115.700 -0.203 0.000 2.643 140 S HA 0.258 4.728 4.470 0.000 0.000 0.266 140 S C 0.676 175.340 174.600 0.108 0.000 1.130 140 S CA -0.211 57.990 58.200 0.002 0.000 0.817 140 S CB -0.278 62.975 63.200 0.088 0.000 1.107 140 S HN 1.032 nan 8.310 nan 0.000 0.471 141 I N -1.780 118.828 120.570 0.063 0.000 2.916 141 I HA 0.142 4.312 4.170 0.000 0.000 0.267 141 I C 1.361 177.503 176.117 0.041 0.000 1.263 141 I CA 1.132 62.429 61.300 -0.004 0.000 1.471 141 I CB -0.657 37.246 38.000 -0.163 0.000 1.089 141 I HN 0.611 nan 8.210 nan 0.000 0.468 142 E N 1.855 122.131 120.200 0.126 0.000 2.511 142 E HA 0.049 4.399 4.350 0.000 0.000 0.196 142 E C 1.972 178.708 176.600 0.227 0.000 1.066 142 E CA 0.725 57.261 56.400 0.226 0.000 0.871 142 E CB 0.097 30.014 29.700 0.361 0.000 0.863 142 E HN 0.651 nan 8.360 nan 0.000 0.520 143 G N -0.728 108.093 108.800 0.034 0.000 3.233 143 G HA2 0.104 4.064 3.960 0.000 0.000 0.234 143 G HA3 0.104 4.064 3.960 0.000 0.000 0.234 143 G C 0.941 175.222 174.900 -1.032 0.000 1.137 143 G CA -0.117 44.821 45.100 -0.271 0.000 0.763 143 G HN 0.155 nan 8.290 nan 0.000 0.549 144 L N -0.896 120.057 121.223 -0.450 0.000 2.717 144 L HA 0.553 4.893 4.340 0.000 0.000 0.239 144 L C 0.897 177.807 176.870 0.067 0.000 1.086 144 L CA 0.290 54.895 54.840 -0.391 0.000 0.897 144 L CB 0.530 42.440 42.059 -0.249 0.000 1.214 144 L HN 0.198 nan 8.230 nan 0.000 0.508 145 A N -0.513 122.493 122.820 0.310 0.000 2.610 145 A HA 0.704 5.024 4.320 0.000 0.000 0.291 145 A C -0.575 177.217 177.584 0.347 0.000 1.086 145 A CA 0.005 52.247 52.037 0.342 0.000 0.677 145 A CB 0.714 19.806 19.000 0.153 0.000 1.278 145 A HN 0.017 nan 8.150 nan 0.000 0.414 146 G N -0.648 108.270 108.800 0.196 0.000 2.522 146 G HA2 0.593 4.553 3.960 0.000 0.000 0.304 146 G HA3 0.593 4.553 3.960 0.000 0.000 0.304 146 G C -0.554 174.424 174.900 0.128 0.000 1.210 146 G CA -0.125 45.057 45.100 0.137 0.000 0.960 146 G HN 0.888 nan 8.290 nan 0.000 0.497 147 T N -0.386 114.225 114.554 0.096 0.000 2.993 147 T HA 0.320 4.670 4.350 0.000 0.000 0.312 147 T C -0.088 174.599 174.700 -0.022 0.000 1.115 147 T CA -0.395 61.745 62.100 0.067 0.000 1.027 147 T CB 1.857 70.788 68.868 0.105 0.000 1.116 147 T HN 0.404 nan 8.240 nan 0.000 0.464 148 V N 2.604 122.510 119.914 -0.014 0.000 2.720 148 V HA 0.274 4.394 4.120 0.000 0.000 0.307 148 V C 1.289 177.290 176.094 -0.154 0.000 1.071 148 V CA 0.986 63.260 62.300 -0.045 0.000 1.199 148 V CB 0.099 31.924 31.823 0.002 0.000 0.900 148 V HN 1.418 nan 8.190 nan 0.000 0.494 149 A N 3.239 125.884 122.820 -0.291 0.000 2.745 149 A HA -0.253 4.067 4.320 0.000 0.000 0.296 149 A C 0.854 178.166 177.584 -0.453 0.000 1.500 149 A CA 0.898 52.713 52.037 -0.370 0.000 0.766 149 A CB -1.750 17.190 19.000 -0.099 0.000 1.030 149 A HN 1.552 nan 8.150 nan 0.000 0.489 150 C N -0.042 118.866 119.300 -0.653 0.000 3.151 150 C HA 0.455 4.915 4.460 0.000 0.000 0.249 150 C C 1.526 176.383 174.990 -0.221 0.000 2.249 150 C CA 0.068 58.913 59.018 -0.288 0.000 1.517 150 C CB -1.228 26.474 27.740 -0.062 0.000 2.989 150 C HN 0.686 nan 8.230 nan 0.000 0.476 151 H N 0.046 119.075 119.070 -0.068 0.000 2.357 151 H HA -0.012 4.544 4.556 0.000 0.000 0.301 151 H C 2.284 177.744 175.328 0.221 0.000 1.082 151 H CA 1.836 57.917 56.048 0.056 0.000 1.342 151 H CB -0.628 29.138 29.762 0.007 0.000 1.389 151 H HN 0.626 nan 8.280 nan 0.000 0.511 152 G N 0.086 109.040 108.800 0.257 0.000 2.421 152 G HA2 -0.302 3.658 3.960 0.000 0.000 0.216 152 G HA3 -0.302 3.658 3.960 0.000 0.000 0.216 152 G C 1.731 176.724 174.900 0.156 0.000 1.171 152 G CA 0.663 45.934 45.100 0.285 0.000 0.775 152 G HN 0.382 nan 8.290 nan 0.000 0.543 153 Y N 1.817 122.158 120.300 0.068 0.000 2.163 153 Y HA -0.087 4.463 4.550 0.000 0.000 0.288 153 Y C 3.192 179.152 175.900 0.100 0.000 1.136 153 Y CA 2.035 60.180 58.100 0.074 0.000 1.147 153 Y CB -0.385 38.125 38.460 0.084 0.000 0.987 153 Y HN 0.197 nan 8.280 nan 0.000 0.509 154 T N 0.423 115.103 114.554 0.210 0.000 2.674 154 T HA -0.230 4.120 4.350 0.000 0.000 0.265 154 T C 2.143 176.939 174.700 0.160 0.000 1.039 154 T CA 1.623 63.839 62.100 0.193 0.000 1.150 154 T CB -0.908 68.055 68.868 0.158 0.000 0.864 154 T HN 0.458 nan 8.240 nan 0.000 0.427 155 A N 1.805 124.689 122.820 0.106 0.000 1.917 155 A HA -0.198 4.122 4.320 0.000 0.000 0.219 155 A C 2.642 180.245 177.584 0.033 0.000 1.182 155 A CA 2.660 54.739 52.037 0.070 0.000 0.633 155 A CB -1.398 17.660 19.000 0.097 0.000 0.819 155 A HN 0.673 nan 8.150 nan 0.000 0.448 156 T N -2.927 111.595 114.554 -0.053 0.000 2.812 156 T HA -0.070 4.280 4.350 0.000 0.000 0.264 156 T C 1.817 176.475 174.700 -0.069 0.000 1.042 156 T CA 1.314 63.361 62.100 -0.087 0.000 1.140 156 T CB -0.175 68.614 68.868 -0.132 0.000 0.870 156 T HN 0.272 nan 8.240 nan 0.000 0.445 157 K N 0.551 120.881 120.400 -0.117 0.000 2.097 157 K HA 0.110 4.430 4.320 0.000 0.000 0.206 157 K C 1.863 178.466 176.600 0.006 0.000 1.049 157 K CA 0.819 57.027 56.287 -0.131 0.000 0.933 157 K CB -0.778 31.579 32.500 -0.240 0.000 0.717 157 K HN 0.425 nan 8.250 nan 0.000 0.442 158 F N 1.274 121.196 119.950 -0.046 0.000 2.146 158 F HA -0.124 4.403 4.527 0.000 0.000 0.298 158 F C 2.418 178.213 175.800 -0.009 0.000 1.096 158 F CA 1.204 59.205 58.000 0.002 0.000 1.275 158 F CB -0.624 38.384 39.000 0.014 0.000 1.008 158 F HN 0.002 nan 8.300 nan 0.000 0.480 159 A N -0.325 122.590 122.820 0.158 0.000 1.908 159 A HA -0.173 4.147 4.320 0.000 0.000 0.218 159 A C 2.361 179.951 177.584 0.011 0.000 1.181 159 A CA 2.062 54.134 52.037 0.058 0.000 0.627 159 A CB -1.291 17.715 19.000 0.009 0.000 0.818 159 A HN 0.188 nan 8.150 nan 0.000 0.445 160 V N 0.102 120.010 119.914 -0.010 0.000 2.343 160 V HA -0.263 3.857 4.120 0.000 0.000 0.247 160 V C 2.655 178.736 176.094 -0.022 0.000 1.051 160 V CA 2.271 64.553 62.300 -0.031 0.000 1.036 160 V CB -0.820 30.964 31.823 -0.064 0.000 0.654 160 V HN 0.713 nan 8.190 nan 0.000 0.451 161 R N 0.287 120.780 120.500 -0.012 0.000 2.091 161 R HA -0.160 4.180 4.340 0.000 0.000 0.238 161 R C 2.287 178.598 176.300 0.018 0.000 1.136 161 R CA 2.017 58.135 56.100 0.029 0.000 0.959 161 R CB -0.732 29.573 30.300 0.008 0.000 0.856 161 R HN 0.523 nan 8.270 nan 0.000 0.437 162 G N 1.151 109.960 108.800 0.015 0.000 2.404 162 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 162 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 162 G C 1.321 176.217 174.900 -0.007 0.000 1.174 162 G CA 0.534 45.640 45.100 0.011 0.000 0.780 162 G HN 0.312 nan 8.290 nan 0.000 0.537 163 L N 1.221 122.432 121.223 -0.020 0.000 2.079 163 L HA -0.061 4.279 4.340 0.000 0.000 0.210 163 L C 2.872 179.739 176.870 -0.004 0.000 1.081 163 L CA 2.435 57.255 54.840 -0.034 0.000 0.752 163 L CB -0.907 41.128 42.059 -0.040 0.000 0.896 163 L HN 0.191 nan 8.230 nan 0.000 0.433 164 T N -0.411 114.146 114.554 0.004 0.000 2.720 164 T HA -0.213 4.137 4.350 0.000 0.000 0.268 164 T C 1.831 176.539 174.700 0.013 0.000 1.037 164 T CA 1.885 63.993 62.100 0.013 0.000 1.144 164 T CB -0.126 68.758 68.868 0.027 0.000 0.864 164 T HN 0.435 nan 8.240 nan 0.000 0.444 165 K N 1.283 121.687 120.400 0.008 0.000 2.007 165 K HA -0.044 4.276 4.320 0.000 0.000 0.206 165 K C 2.898 179.496 176.600 -0.004 0.000 1.047 165 K CA 1.588 57.875 56.287 0.001 0.000 0.937 165 K CB -0.318 32.180 32.500 -0.003 0.000 0.718 165 K HN 0.411 nan 8.250 nan 0.000 0.438 166 S N 1.291 116.986 115.700 -0.008 0.000 2.368 166 S HA -0.184 4.286 4.470 0.000 0.000 0.225 166 S C 2.330 176.932 174.600 0.003 0.000 1.030 166 S CA 1.920 60.115 58.200 -0.009 0.000 0.999 166 S CB -1.173 62.013 63.200 -0.024 0.000 0.844 166 S HN 0.458 nan 8.310 nan 0.000 0.459 167 T N 0.243 114.805 114.554 0.013 0.000 2.867 167 T HA 0.208 4.558 4.350 0.000 0.000 0.268 167 T C 1.988 176.693 174.700 0.009 0.000 1.057 167 T CA 1.017 63.133 62.100 0.027 0.000 1.136 167 T CB -0.813 68.084 68.868 0.048 0.000 0.874 167 T HN 0.562 nan 8.240 nan 0.000 0.466 168 A N 1.771 124.591 122.820 0.001 0.000 1.898 168 A HA 0.183 4.503 4.320 0.000 0.000 0.216 168 A C 2.429 180.005 177.584 -0.014 0.000 1.181 168 A CA 1.264 53.296 52.037 -0.008 0.000 0.620 168 A CB -0.871 18.124 19.000 -0.008 0.000 0.819 168 A HN 0.540 nan 8.150 nan 0.000 0.442 169 L N -0.995 120.221 121.223 -0.012 0.000 2.056 169 L HA -0.175 4.165 4.340 0.000 0.000 0.207 169 L C 2.650 179.515 176.870 -0.008 0.000 1.078 169 L CA 1.808 56.640 54.840 -0.013 0.000 0.749 169 L CB -0.458 41.595 42.059 -0.011 0.000 0.901 169 L HN 0.564 nan 8.230 nan 0.000 0.433 170 E N 0.549 120.748 120.200 -0.002 0.000 2.107 170 E HA -0.155 4.195 4.350 0.000 0.000 0.191 170 E C 2.207 178.806 176.600 -0.001 0.000 0.982 170 E CA 0.767 57.169 56.400 0.003 0.000 0.809 170 E CB 0.101 29.809 29.700 0.012 0.000 0.756 170 E HN 0.463 nan 8.360 nan 0.000 0.459 171 L N -0.193 121.027 121.223 -0.004 0.000 2.509 171 L HA 0.141 4.481 4.340 0.000 0.000 0.222 171 L C 2.331 179.194 176.870 -0.011 0.000 1.123 171 L CA 0.295 55.130 54.840 -0.008 0.000 0.856 171 L CB -0.176 41.875 42.059 -0.012 0.000 0.985 171 L HN 0.233 nan 8.230 nan 0.000 0.456 172 G N 1.842 110.634 108.800 -0.014 0.000 2.553 172 G HA2 -0.233 3.727 3.960 0.000 0.000 0.218 172 G HA3 -0.233 3.727 3.960 0.000 0.000 0.218 172 G C -0.592 174.303 174.900 -0.009 0.000 1.195 172 G CA 0.808 45.897 45.100 -0.018 0.000 0.779 172 G HN 0.302 nan 8.290 nan 0.000 0.577 173 P HA -0.012 nan 4.420 nan 0.000 0.220 173 P C 1.773 179.074 177.300 0.001 0.000 1.144 173 P CA 1.290 64.391 63.100 0.001 0.000 0.800 173 P CB 0.036 31.737 31.700 0.001 0.000 0.772 174 S N -2.085 113.614 115.700 -0.001 0.000 2.593 174 S HA 0.264 4.735 4.470 0.000 0.000 0.217 174 S C 1.540 176.140 174.600 0.001 0.000 0.966 174 S CA 0.643 58.843 58.200 -0.001 0.000 0.914 174 S CB -0.520 62.678 63.200 -0.004 0.000 0.776 174 S HN 0.329 nan 8.310 nan 0.000 0.523 175 G N 1.455 110.256 108.800 0.000 0.000 2.136 175 G HA2 -0.236 3.724 3.960 0.000 0.000 0.242 175 G HA3 -0.236 3.724 3.960 0.000 0.000 0.242 175 G C -0.054 174.844 174.900 -0.004 0.000 0.989 175 G CA -0.153 44.948 45.100 0.002 0.000 0.682 175 G HN 0.495 nan 8.290 nan 0.000 0.522 176 I N 0.722 121.286 120.570 -0.009 0.000 2.354 176 I HA 0.481 4.652 4.170 0.000 0.000 0.292 176 I C 0.777 176.880 176.117 -0.024 0.000 0.989 176 I CA -0.846 60.445 61.300 -0.015 0.000 1.188 176 I CB 1.300 39.291 38.000 -0.015 0.000 1.342 176 I HN 0.004 nan 8.210 nan 0.000 0.457 177 R N 4.766 125.247 120.500 -0.032 0.000 2.486 177 R HA 0.771 5.111 4.340 0.000 0.000 0.286 177 R C -1.244 175.033 176.300 -0.038 0.000 0.999 177 R CA -0.811 55.265 56.100 -0.040 0.000 0.993 177 R CB 2.054 32.322 30.300 -0.055 0.000 1.084 177 R HN 0.330 nan 8.270 nan 0.000 0.487 178 V N 2.921 122.819 119.914 -0.026 0.000 2.569 178 V HA 0.379 4.499 4.120 0.000 0.000 0.301 178 V C -0.680 175.420 176.094 0.009 0.000 1.044 178 V CA -0.986 61.304 62.300 -0.018 0.000 0.874 178 V CB 1.704 33.521 31.823 -0.010 0.000 1.002 178 V HN 0.781 nan 8.190 nan 0.000 0.424 179 N N 1.818 120.521 118.700 0.005 0.000 2.321 179 N HA 0.646 5.386 4.740 0.000 0.000 0.290 179 N C -0.823 174.726 175.510 0.065 0.000 1.212 179 N CA -0.516 52.581 53.050 0.079 0.000 0.767 179 N CB 2.589 41.103 38.487 0.045 0.000 1.494 179 N HN 0.751 nan 8.380 nan 0.000 0.479 180 S N -0.021 115.775 115.700 0.161 0.000 2.503 180 S HA 0.670 5.140 4.470 0.000 0.000 0.301 180 S C -0.264 174.417 174.600 0.134 0.000 1.087 180 S CA -0.752 57.491 58.200 0.072 0.000 1.042 180 S CB 1.125 64.363 63.200 0.064 0.000 1.043 180 S HN 0.420 nan 8.310 nan 0.000 0.489 181 I N 2.335 122.869 120.570 -0.059 0.000 2.377 181 I HA 0.331 4.501 4.170 0.000 0.000 0.293 181 I C -0.865 175.136 176.117 -0.194 0.000 0.987 181 I CA -0.718 60.595 61.300 0.022 0.000 1.185 181 I CB 1.392 39.392 38.000 0.000 0.000 1.341 181 I HN 0.759 nan 8.210 nan 0.000 0.455 182 H N 5.851 124.941 119.070 0.034 0.000 2.530 182 H HA 0.312 4.868 4.556 0.000 0.000 0.246 182 H C -2.487 172.835 175.328 -0.011 0.000 1.346 182 H CA -1.746 54.295 56.048 -0.011 0.000 1.424 182 H CB 0.312 30.041 29.762 -0.056 0.000 1.445 182 H HN 0.300 nan 8.280 nan 0.000 0.511 183 P HA 0.218 nan 4.420 nan 0.000 0.279 183 P C 0.671 177.977 177.300 0.010 0.000 1.252 183 P CA -0.329 62.800 63.100 0.048 0.000 0.811 183 P CB 1.936 33.674 31.700 0.064 0.000 1.035 184 G N 0.780 109.560 108.800 -0.034 0.000 2.714 184 G HA2 0.323 4.283 3.960 0.000 0.000 0.197 184 G HA3 0.323 4.283 3.960 0.000 0.000 0.197 184 G C -0.606 174.335 174.900 0.067 0.000 1.449 184 G CA -0.512 44.511 45.100 -0.128 0.000 1.065 184 G HN 0.494 nan 8.290 nan 0.000 0.575 185 L N 0.528 121.883 121.223 0.220 0.000 2.477 185 L HA 0.423 4.763 4.340 0.000 0.000 0.272 185 L C -0.159 176.770 176.870 0.100 0.000 1.157 185 L CA 0.111 55.088 54.840 0.228 0.000 0.889 185 L CB 0.600 42.813 42.059 0.256 0.000 1.158 185 L HN 0.060 nan 8.230 nan 0.000 0.473 186 V N 5.443 125.396 119.914 0.064 0.000 2.628 186 V HA 0.352 4.472 4.120 0.000 0.000 0.306 186 V C 0.043 176.142 176.094 0.008 0.000 1.045 186 V CA -1.091 61.231 62.300 0.037 0.000 0.905 186 V CB 1.783 33.631 31.823 0.043 0.000 0.997 186 V HN 0.607 nan 8.190 nan 0.000 0.436 187 K N 3.785 124.185 120.400 -0.001 0.000 2.237 187 K HA 0.373 4.693 4.320 0.000 0.000 0.283 187 K C 0.194 176.788 176.600 -0.011 0.000 1.080 187 K CA 0.024 56.303 56.287 -0.014 0.000 0.965 187 K CB 0.113 32.606 32.500 -0.012 0.000 1.098 187 K HN 0.946 nan 8.250 nan 0.000 0.434 188 T N -0.520 114.028 114.554 -0.010 0.000 2.787 188 T HA 0.495 4.845 4.350 0.000 0.000 0.297 188 T C -2.779 171.934 174.700 0.022 0.000 1.221 188 T CA -2.012 60.090 62.100 0.003 0.000 1.006 188 T CB 1.851 70.724 68.868 0.007 0.000 1.328 188 T HN 0.108 nan 8.240 nan 0.000 0.509 192 D N 1.389 121.739 120.400 -0.084 0.000 2.309 192 D HA -0.119 4.521 4.640 0.000 0.000 0.212 192 D C 1.600 177.900 176.300 -0.000 0.000 0.968 192 D CA 1.127 55.115 54.000 -0.020 0.000 0.882 192 D CB -0.550 40.293 40.800 0.071 0.000 0.918 192 D HN 0.809 nan 8.370 nan 0.000 0.503 193 W N 0.578 121.863 121.300 -0.024 0.000 3.290 193 W HA 0.376 5.036 4.660 0.000 0.000 0.287 193 W C -0.658 175.837 176.519 -0.039 0.000 1.288 193 W CA -0.566 56.763 57.345 -0.028 0.000 1.725 193 W CB -0.640 28.803 29.460 -0.027 0.000 1.103 193 W HN -0.238 nan 8.180 nan 0.000 0.670 194 V N 5.018 124.520 119.914 -0.686 0.000 2.481 194 V HA 0.258 4.378 4.120 0.000 0.000 0.286 194 V C -1.501 174.396 176.094 -0.327 0.000 1.042 194 V CA -1.854 60.054 62.300 -0.654 0.000 0.928 194 V CB 1.346 32.636 31.823 -0.888 0.000 0.986 194 V HN -0.257 nan 8.190 nan 0.000 0.462 195 P HA 0.175 nan 4.420 nan 0.000 0.271 195 P C 0.450 177.656 177.300 -0.157 0.000 1.220 195 P CA -0.038 62.970 63.100 -0.154 0.000 0.768 195 P CB 0.990 32.617 31.700 -0.122 0.000 0.848 196 E N 1.459 121.598 120.200 -0.102 0.000 2.209 196 E HA -0.178 4.172 4.350 0.000 0.000 0.196 196 E C 0.651 177.225 176.600 -0.044 0.000 0.993 196 E CA 1.281 57.641 56.400 -0.068 0.000 0.819 196 E CB 0.009 29.686 29.700 -0.038 0.000 0.745 196 E HN 0.627 nan 8.360 nan 0.000 0.477 197 D N 0.252 120.621 120.400 -0.051 0.000 2.615 197 D HA 0.006 4.646 4.640 0.000 0.000 0.236 197 D C 1.286 177.551 176.300 -0.059 0.000 1.233 197 D CA -0.141 53.843 54.000 -0.025 0.000 0.829 197 D CB -0.071 40.721 40.800 -0.014 0.000 1.024 197 D HN 0.193 nan 8.370 nan 0.000 0.490 198 I N -0.579 119.901 120.570 -0.150 0.000 2.493 198 I HA -0.007 4.163 4.170 0.000 0.000 0.254 198 I C -0.053 175.897 176.117 -0.279 0.000 1.160 198 I CA 0.621 61.755 61.300 -0.276 0.000 1.445 198 I CB 0.165 37.878 38.000 -0.477 0.000 1.086 198 I HN -0.153 nan 8.210 nan 0.000 0.433 199 F N 0.420 120.351 119.950 -0.031 0.000 2.432 199 F HA 0.321 4.848 4.527 0.000 0.000 0.329 199 F C 0.506 176.300 175.800 -0.010 0.000 1.076 199 F CA -0.816 57.173 58.000 -0.018 0.000 1.018 199 F CB 0.953 39.944 39.000 -0.016 0.000 1.201 199 F HN -0.182 nan 8.300 nan 0.000 0.489 200 Q N 2.274 122.207 119.800 0.222 0.000 2.402 200 Q HA 0.173 4.513 4.340 0.000 0.000 0.238 200 Q C -0.203 175.853 176.000 0.094 0.000 1.126 200 Q CA -0.413 55.462 55.803 0.120 0.000 0.904 200 Q CB 0.553 29.345 28.738 0.090 0.000 1.357 200 Q HN 0.657 nan 8.270 nan 0.000 0.491 201 T N -2.322 112.282 114.554 0.084 0.000 2.943 201 T HA 0.589 4.939 4.350 0.000 0.000 0.284 201 T C 0.857 175.579 174.700 0.036 0.000 1.015 201 T CA -0.432 61.698 62.100 0.050 0.000 1.042 201 T CB 1.772 70.672 68.868 0.054 0.000 1.055 201 T HN 0.392 nan 8.240 nan 0.000 0.500 202 A N 0.767 123.600 122.820 0.021 0.000 2.030 202 A HA 0.295 4.616 4.320 0.000 0.000 0.215 202 A C 2.116 179.709 177.584 0.016 0.000 1.164 202 A CA 0.209 52.257 52.037 0.019 0.000 0.697 202 A CB -0.674 18.332 19.000 0.010 0.000 0.827 202 A HN 0.820 nan 8.150 nan 0.000 0.457 203 L N -0.868 120.364 121.223 0.015 0.000 2.478 203 L HA 0.114 4.454 4.340 0.000 0.000 0.223 203 L C 1.628 178.508 176.870 0.016 0.000 1.140 203 L CA 0.613 55.461 54.840 0.013 0.000 0.842 203 L CB -0.488 41.577 42.059 0.011 0.000 0.953 203 L HN 0.560 nan 8.230 nan 0.000 0.452 204 G N 1.898 110.712 108.800 0.023 0.000 2.221 204 G HA2 -0.289 3.672 3.960 0.000 0.000 0.265 204 G HA3 -0.289 3.672 3.960 0.000 0.000 0.265 204 G C 0.198 175.111 174.900 0.021 0.000 1.041 204 G CA 0.670 45.783 45.100 0.023 0.000 0.807 204 G HN 0.611 nan 8.290 nan 0.000 0.502 205 R N -2.252 118.264 120.500 0.026 0.000 2.728 205 R HA 0.777 5.117 4.340 0.000 0.000 0.274 205 R C -0.055 176.265 176.300 0.033 0.000 1.032 205 R CA -0.481 55.633 56.100 0.023 0.000 0.866 205 R CB 0.227 30.536 30.300 0.015 0.000 1.263 205 R HN 1.200 nan 8.270 nan 0.000 0.475 206 A N 0.948 123.784 122.820 0.028 0.000 2.272 206 A HA 0.767 5.088 4.320 0.000 0.000 0.275 206 A C -0.051 177.550 177.584 0.029 0.000 1.096 206 A CA -0.154 51.905 52.037 0.038 0.000 0.822 206 A CB 0.638 19.649 19.000 0.020 0.000 1.088 206 A HN 0.900 nan 8.150 nan 0.000 0.495 207 A N 0.281 123.121 122.820 0.034 0.000 2.304 207 A HA 0.598 4.918 4.320 0.000 0.000 0.301 207 A C -0.086 177.510 177.584 0.020 0.000 1.132 207 A CA -0.543 51.511 52.037 0.027 0.000 0.819 207 A CB 0.236 19.257 19.000 0.034 0.000 1.094 207 A HN 0.744 nan 8.150 nan 0.000 0.492 208 E N 2.398 122.608 120.200 0.017 0.000 2.301 208 E HA 0.214 4.564 4.350 0.000 0.000 0.275 208 E C -1.641 174.968 176.600 0.015 0.000 1.030 208 E CA -1.940 54.466 56.400 0.010 0.000 0.852 208 E CB 0.795 30.500 29.700 0.008 0.000 1.060 208 E HN 0.421 nan 8.360 nan 0.000 0.401 209 P HA -0.171 nan 4.420 nan 0.000 0.217 209 P C 1.455 178.770 177.300 0.024 0.000 1.148 209 P CA 0.816 63.915 63.100 -0.002 0.000 0.828 209 P CB 0.300 31.974 31.700 -0.044 0.000 0.783 210 V N 0.646 120.572 119.914 0.020 0.000 2.594 210 V HA -0.202 3.918 4.120 0.000 0.000 0.253 210 V C 2.252 178.378 176.094 0.052 0.000 1.069 210 V CA 1.847 64.169 62.300 0.038 0.000 1.082 210 V CB -1.077 30.757 31.823 0.019 0.000 0.680 210 V HN 0.067 nan 8.190 nan 0.000 0.469 211 E N -0.588 119.638 120.200 0.043 0.000 2.204 211 E HA -0.149 4.201 4.350 0.000 0.000 0.195 211 E C 2.094 178.729 176.600 0.058 0.000 0.990 211 E CA 1.463 57.888 56.400 0.040 0.000 0.821 211 E CB -0.001 29.717 29.700 0.030 0.000 0.750 211 E HN 0.601 nan 8.360 nan 0.000 0.477 212 V N 0.223 120.191 119.914 0.090 0.000 2.599 212 V HA -0.125 3.995 4.120 0.000 0.000 0.245 212 V C 2.115 178.288 176.094 0.132 0.000 1.046 212 V CA 1.159 63.532 62.300 0.120 0.000 1.065 212 V CB 0.061 31.988 31.823 0.173 0.000 0.703 212 V HN 0.153 nan 8.190 nan 0.000 0.464 213 S N 1.101 116.923 115.700 0.203 0.000 2.383 213 S HA -0.197 4.273 4.470 0.000 0.000 0.229 213 S C 1.898 176.528 174.600 0.050 0.000 1.030 213 S CA 1.461 59.777 58.200 0.193 0.000 1.002 213 S CB -0.442 62.908 63.200 0.251 0.000 0.829 213 S HN 0.596 nan 8.310 nan 0.000 0.467 214 N N 1.443 120.174 118.700 0.051 0.000 2.149 214 N HA -0.068 4.672 4.740 0.000 0.000 0.188 214 N C 1.599 177.130 175.510 0.035 0.000 1.019 214 N CA 0.755 53.825 53.050 0.034 0.000 0.857 214 N CB -0.536 37.966 38.487 0.026 0.000 0.997 214 N HN 0.290 nan 8.380 nan 0.000 0.426 215 L N 0.644 121.882 121.223 0.025 0.000 2.156 215 L HA 0.020 4.360 4.340 0.000 0.000 0.208 215 L C 1.934 178.790 176.870 -0.023 0.000 1.095 215 L CA 0.996 55.852 54.840 0.027 0.000 0.770 215 L CB -0.355 41.722 42.059 0.031 0.000 0.914 215 L HN -0.136 nan 8.230 nan 0.000 0.439 216 V N -1.256 118.598 119.914 -0.100 0.000 2.358 216 V HA -0.242 3.878 4.120 0.000 0.000 0.246 216 V C 2.485 178.504 176.094 -0.125 0.000 1.047 216 V CA 1.593 63.774 62.300 -0.198 0.000 1.035 216 V CB -0.376 31.191 31.823 -0.426 0.000 0.658 216 V HN 0.316 nan 8.190 nan 0.000 0.452 217 V N -0.817 119.062 119.914 -0.059 0.000 2.343 217 V HA -0.287 3.833 4.120 0.000 0.000 0.247 217 V C 2.200 178.284 176.094 -0.016 0.000 1.051 217 V CA 2.396 64.678 62.300 -0.030 0.000 1.036 217 V CB -0.786 31.040 31.823 0.005 0.000 0.654 217 V HN 0.671 nan 8.190 nan 0.000 0.451 218 Y N 0.672 120.914 120.300 -0.097 0.000 2.114 218 Y HA -0.217 4.333 4.550 0.000 0.000 0.284 218 Y C 2.192 178.007 175.900 -0.142 0.000 1.143 218 Y CA 1.712 59.753 58.100 -0.098 0.000 1.135 218 Y CB -0.364 38.043 38.460 -0.089 0.000 0.980 218 Y HN 0.145 nan 8.280 nan 0.000 0.499 219 L N -0.324 120.716 121.223 -0.305 0.000 2.201 219 L HA -0.168 4.172 4.340 0.000 0.000 0.212 219 L C 2.643 179.325 176.870 -0.312 0.000 1.105 219 L CA 1.009 55.588 54.840 -0.435 0.000 0.775 219 L CB -0.815 41.005 42.059 -0.399 0.000 0.913 219 L HN 0.363 nan 8.230 nan 0.000 0.440 220 A N -0.377 122.313 122.820 -0.217 0.000 2.016 220 A HA -0.035 4.285 4.320 0.000 0.000 0.217 220 A C 1.605 179.102 177.584 -0.146 0.000 1.162 220 A CA 0.832 52.781 52.037 -0.148 0.000 0.662 220 A CB -0.322 18.618 19.000 -0.100 0.000 0.812 220 A HN 0.458 nan 8.150 nan 0.000 0.450 221 S N -0.175 115.417 115.700 -0.181 0.000 2.634 221 S HA 0.192 4.662 4.470 0.000 0.000 0.261 221 S C 0.081 174.565 174.600 -0.193 0.000 1.271 221 S CA -0.035 58.071 58.200 -0.156 0.000 0.985 221 S CB 0.533 63.660 63.200 -0.122 0.000 0.968 221 S HN 0.288 nan 8.310 nan 0.000 0.568 222 D N 0.316 120.635 120.400 -0.136 0.000 2.349 222 D HA 0.073 4.713 4.640 0.000 0.000 0.224 222 D C 0.650 176.879 176.300 -0.118 0.000 1.029 222 D CA 0.444 54.374 54.000 -0.116 0.000 0.879 222 D CB -0.149 40.605 40.800 -0.076 0.000 0.906 222 D HN 0.613 nan 8.370 nan 0.000 0.528 223 E N -0.260 119.845 120.200 -0.159 0.000 2.494 223 E HA -0.008 4.342 4.350 0.000 0.000 0.193 223 E C 0.921 177.395 176.600 -0.211 0.000 1.074 223 E CA 0.093 56.437 56.400 -0.093 0.000 0.867 223 E CB 0.115 29.844 29.700 0.048 0.000 0.924 223 E HN 0.099 nan 8.360 nan 0.000 0.502 224 S N -1.703 113.763 115.700 -0.390 0.000 2.855 224 S HA 0.067 4.537 4.470 0.000 0.000 0.249 224 S C 1.417 175.943 174.600 -0.123 0.000 1.033 224 S CA 0.018 57.995 58.200 -0.372 0.000 1.038 224 S CB 0.046 62.758 63.200 -0.812 0.000 0.960 224 S HN 0.118 nan 8.310 nan 0.000 0.548 225 S N 0.546 116.215 115.700 -0.052 0.000 2.440 225 S HA -0.171 4.299 4.470 0.000 0.000 0.240 225 S C 1.079 175.751 174.600 0.119 0.000 1.014 225 S CA 0.854 59.064 58.200 0.017 0.000 0.980 225 S CB -0.772 62.447 63.200 0.030 0.000 0.775 225 S HN 0.659 nan 8.310 nan 0.000 0.499 226 Y N 1.780 122.083 120.300 0.005 0.000 2.507 226 Y HA 0.485 5.035 4.550 0.000 0.000 0.254 226 Y C 0.202 176.138 175.900 0.058 0.000 1.171 226 Y CA -1.008 57.109 58.100 0.028 0.000 1.238 226 Y CB 0.303 38.783 38.460 0.033 0.000 1.148 226 Y HN 0.170 nan 8.280 nan 0.000 0.525 227 S N 0.333 116.071 115.700 0.062 0.000 2.442 227 S HA 0.547 5.017 4.470 0.000 0.000 0.297 227 S C -0.405 174.220 174.600 0.041 0.000 1.131 227 S CA -0.315 57.949 58.200 0.105 0.000 1.092 227 S CB 1.338 64.755 63.200 0.361 0.000 0.998 227 S HN 0.231 nan 8.310 nan 0.000 0.478 228 T N 1.242 115.802 114.554 0.011 0.000 3.159 228 T HA 0.528 4.878 4.350 0.000 0.000 0.343 228 T C 0.451 175.158 174.700 0.011 0.000 1.364 228 T CA 0.457 62.560 62.100 0.004 0.000 1.102 228 T CB 0.674 69.508 68.868 -0.056 0.000 1.263 228 T HN 1.121 nan 8.240 nan 0.000 0.477 229 G N 1.916 110.741 108.800 0.041 0.000 2.148 229 G HA2 0.088 4.048 3.960 0.000 0.000 0.254 229 G HA3 0.088 4.048 3.960 0.000 0.000 0.254 229 G C 0.312 175.241 174.900 0.047 0.000 0.981 229 G CA 0.269 45.386 45.100 0.030 0.000 0.670 229 G HN 1.355 nan 8.290 nan 0.000 0.528 230 A N -0.511 122.381 122.820 0.120 0.000 2.294 230 A HA 0.810 5.130 4.320 0.000 0.000 0.330 230 A C 0.028 177.700 177.584 0.147 0.000 1.133 230 A CA -0.399 51.674 52.037 0.059 0.000 0.836 230 A CB 0.849 19.816 19.000 -0.055 0.000 1.190 230 A HN 0.392 nan 8.150 nan 0.000 0.492 231 E N 0.328 120.494 120.200 -0.055 0.000 2.134 231 E HA 0.445 4.795 4.350 0.000 0.000 0.278 231 E C -1.783 174.743 176.600 -0.123 0.000 0.959 231 E CA 0.068 56.494 56.400 0.043 0.000 0.783 231 E CB 1.144 30.695 29.700 -0.249 0.000 1.095 231 E HN 0.425 nan 8.360 nan 0.000 0.399 232 F N 2.381 122.402 119.950 0.118 0.000 2.332 232 F HA 0.241 4.768 4.527 0.000 0.000 0.368 232 F C -0.115 175.739 175.800 0.091 0.000 1.110 232 F CA -0.943 57.101 58.000 0.074 0.000 1.087 232 F CB 0.905 39.953 39.000 0.079 0.000 1.235 232 F HN 0.152 nan 8.300 nan 0.000 0.470 233 V N 4.411 124.385 119.914 0.101 0.000 2.465 233 V HA 0.382 4.502 4.120 0.000 0.000 0.279 233 V C -0.229 175.901 176.094 0.061 0.000 1.045 233 V CA -0.669 61.671 62.300 0.066 0.000 0.938 233 V CB 1.704 33.501 31.823 -0.044 0.000 0.986 233 V HN 0.490 nan 8.190 nan 0.000 0.467 234 V N 5.407 125.357 119.914 0.061 0.000 2.467 234 V HA 0.456 4.576 4.120 0.000 0.000 0.260 234 V C -0.075 176.026 176.094 0.012 0.000 0.963 234 V CA -0.267 62.057 62.300 0.040 0.000 0.856 234 V CB 1.108 32.968 31.823 0.061 0.000 1.087 234 V HN 1.052 nan 8.190 nan 0.000 0.467 235 D N 2.847 123.234 120.400 -0.021 0.000 2.540 235 D HA 0.242 4.882 4.640 0.000 0.000 0.229 235 D C 1.262 177.531 176.300 -0.050 0.000 1.250 235 D CA 0.427 54.390 54.000 -0.062 0.000 0.817 235 D CB 0.526 41.245 40.800 -0.134 0.000 1.060 235 D HN 1.010 nan 8.370 nan 0.000 0.508 236 G N 0.273 109.060 108.800 -0.022 0.000 2.166 236 G HA2 -0.117 3.844 3.960 0.000 0.000 0.260 236 G HA3 -0.117 3.844 3.960 0.000 0.000 0.260 236 G C 1.205 176.096 174.900 -0.016 0.000 0.986 236 G CA 0.661 45.754 45.100 -0.011 0.000 0.683 236 G HN 1.482 nan 8.290 nan 0.000 0.527 237 G N -2.824 105.955 108.800 -0.034 0.000 2.179 237 G HA2 -0.128 3.832 3.960 0.000 0.000 0.220 237 G HA3 -0.128 3.832 3.960 0.000 0.000 0.220 237 G C 1.215 176.089 174.900 -0.045 0.000 0.990 237 G CA 1.341 46.421 45.100 -0.033 0.000 0.646 237 G HN 1.374 nan 8.290 nan 0.000 0.517 238 T N 0.840 115.349 114.554 -0.075 0.000 2.622 238 T HA -0.148 4.202 4.350 0.000 0.000 0.266 238 T C 2.690 177.335 174.700 -0.092 0.000 1.047 238 T CA 3.160 65.203 62.100 -0.095 0.000 1.159 238 T CB -0.593 68.139 68.868 -0.227 0.000 0.863 238 T HN 1.265 nan 8.240 nan 0.000 0.422 239 V N 0.238 120.083 119.914 -0.114 0.000 3.305 239 V HA 0.290 4.410 4.120 0.000 0.000 0.269 239 V C 2.283 178.333 176.094 -0.073 0.000 1.157 239 V CA 1.014 63.257 62.300 -0.095 0.000 1.157 239 V CB -1.414 30.342 31.823 -0.112 0.000 0.772 239 V HN 0.434 nan 8.190 nan 0.000 0.498 240 A N 0.408 123.190 122.820 -0.063 0.000 2.169 240 A HA 0.569 4.889 4.320 0.000 0.000 0.212 240 A C 1.383 178.947 177.584 -0.033 0.000 1.153 240 A CA 0.841 52.850 52.037 -0.047 0.000 0.756 240 A CB -0.544 18.433 19.000 -0.039 0.000 0.813 240 A HN 0.772 nan 8.150 nan 0.000 0.471 241 G N -1.374 107.403 108.800 -0.038 0.000 2.735 241 G HA2 0.567 4.527 3.960 0.000 0.000 0.301 241 G HA3 0.567 4.527 3.960 0.000 0.000 0.301 241 G C -0.745 174.100 174.900 -0.092 0.000 1.279 241 G CA -0.801 44.277 45.100 -0.037 0.000 1.019 241 G HN 0.165 nan 8.290 nan 0.000 0.497 242 L N 0.443 121.556 121.223 -0.183 0.000 2.322 242 L HA 0.577 4.917 4.340 0.000 0.000 0.279 242 L C 0.767 177.315 176.870 -0.537 0.000 1.036 242 L CA -1.016 53.639 54.840 -0.309 0.000 0.807 242 L CB 1.943 43.833 42.059 -0.282 0.000 1.226 242 L HN 0.584 nan 8.230 nan 0.000 0.433 243 A N 2.802 125.440 122.820 -0.303 0.000 2.473 243 A HA 0.218 4.539 4.320 0.000 0.000 0.282 243 A C -0.326 177.117 177.584 -0.234 0.000 1.163 243 A CA -0.140 51.772 52.037 -0.207 0.000 0.827 243 A CB -0.704 18.257 19.000 -0.064 0.000 1.098 243 A HN 0.603 nan 8.150 nan 0.000 0.515 244 H N 2.025 121.112 119.070 0.028 0.000 2.525 244 H HA 0.344 4.900 4.556 0.000 0.000 0.340 244 H C 0.052 175.392 175.328 0.021 0.000 1.168 244 H CA -0.749 55.312 56.048 0.022 0.000 1.247 244 H CB 1.026 30.799 29.762 0.018 0.000 1.568 244 H HN 0.653 nan 8.280 nan 0.000 0.536 245 N N 0.000 118.794 118.700 0.156 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 0.060 0.000 1.341 245 N HN 0.000 nan 8.380 nan 0.000 0.667