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 3nrj_1_B DATA FIRST_RESID 7 DATA SEQUENCE SQDLMQRGKA IKLAVFDVDG VLTDGRLYFM EDGSEIKTFN TLDGQGIKML DATA SEQUENCE IASGVTTAII SGRKTAIVER RAKSLGIEHL FQGREDKLVV LDKLLAELQL DATA SEQUENCE GYEQVAYLGD DLPDLPVIRR VGLGMAVANA ASFVREHAHG ITRAQGGEGA DATA SEQUENCE AREFCELILS AQGNLEAAHS VYL 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 7 S HA 0.000 nan 4.470 nan 0.000 0.327 7 S C 0.000 174.600 174.600 0.001 0.000 1.055 7 S CA 0.000 58.205 58.200 0.008 0.000 1.107 7 S CB 0.000 63.205 63.200 0.009 0.000 0.593 8 Q N 1.163 120.961 119.800 -0.002 0.000 2.402 8 Q HA 0.078 4.418 4.340 -0.000 0.000 0.206 8 Q C 1.177 177.168 176.000 -0.014 0.000 0.919 8 Q CA 1.580 57.379 55.803 -0.007 0.000 0.923 8 Q CB -0.251 28.484 28.738 -0.005 0.000 1.048 8 Q HN 0.619 nan 8.270 nan 0.000 0.515 9 D N 1.486 121.877 120.400 -0.015 0.000 2.162 9 D HA -0.054 4.586 4.640 -0.000 0.000 0.205 9 D C 2.116 178.390 176.300 -0.042 0.000 0.964 9 D CA 0.530 54.513 54.000 -0.028 0.000 0.847 9 D CB -0.156 40.630 40.800 -0.023 0.000 0.988 9 D HN 0.287 nan 8.370 nan 0.000 0.480 10 L N -0.066 121.141 121.223 -0.026 0.000 2.046 10 L HA -0.108 4.232 4.340 -0.000 0.000 0.208 10 L C 2.823 179.672 176.870 -0.036 0.000 1.077 10 L CA 1.117 55.941 54.840 -0.026 0.000 0.747 10 L CB -0.453 41.610 42.059 0.006 0.000 0.896 10 L HN 0.105 nan 8.230 nan 0.000 0.432 11 M N -0.279 119.304 119.600 -0.028 0.000 2.279 11 M HA -0.241 4.239 4.480 -0.000 0.000 0.264 11 M C 2.210 178.488 176.300 -0.038 0.000 1.062 11 M CA 1.596 56.877 55.300 -0.032 0.000 1.099 11 M CB -0.008 32.579 32.600 -0.021 0.000 1.394 11 M HN 0.168 nan 8.290 nan 0.000 0.426 12 Q N 0.319 120.096 119.800 -0.039 0.000 2.016 12 Q HA -0.134 4.206 4.340 -0.000 0.000 0.200 12 Q C 1.815 177.784 176.000 -0.052 0.000 0.978 12 Q CA 1.963 57.741 55.803 -0.041 0.000 0.833 12 Q CB -0.187 28.528 28.738 -0.039 0.000 0.895 12 Q HN 0.500 nan 8.270 nan 0.000 0.427 13 R N -0.485 119.972 120.500 -0.072 0.000 2.148 13 R HA 0.005 4.345 4.340 -0.000 0.000 0.227 13 R C 2.297 178.556 176.300 -0.068 0.000 1.103 13 R CA 1.024 57.072 56.100 -0.087 0.000 0.983 13 R CB -0.511 29.701 30.300 -0.147 0.000 0.874 13 R HN 0.451 nan 8.270 nan 0.000 0.451 14 G N 1.434 110.193 108.800 -0.069 0.000 2.534 14 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.217 14 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.217 14 G C 1.438 176.298 174.900 -0.066 0.000 1.128 14 G CA 0.333 45.384 45.100 -0.081 0.000 0.784 14 G HN 0.127 nan 8.290 nan 0.000 0.542 15 K N 1.567 121.938 120.400 -0.049 0.000 2.097 15 K HA 0.168 4.488 4.320 -0.000 0.000 0.205 15 K C 2.200 178.782 176.600 -0.031 0.000 1.050 15 K CA 1.357 57.621 56.287 -0.038 0.000 0.938 15 K CB -0.492 31.989 32.500 -0.031 0.000 0.718 15 K HN 0.121 nan 8.250 nan 0.000 0.442 16 A N 0.622 123.426 122.820 -0.028 0.000 2.278 16 A HA 0.230 4.550 4.320 -0.000 0.000 0.212 16 A C 0.015 177.592 177.584 -0.011 0.000 1.213 16 A CA -0.287 51.740 52.037 -0.016 0.000 0.840 16 A CB -0.344 18.651 19.000 -0.010 0.000 0.866 16 A HN 0.166 nan 8.150 nan 0.000 0.489 17 I N 0.657 121.213 120.570 -0.024 0.000 2.533 17 I HA 0.102 4.272 4.170 -0.000 0.000 0.284 17 I C 0.818 176.930 176.117 -0.008 0.000 1.109 17 I CA 0.438 61.727 61.300 -0.019 0.000 1.412 17 I CB 0.707 38.673 38.000 -0.056 0.000 1.396 17 I HN 0.180 nan 8.210 nan 0.000 0.543 18 K N 4.684 125.092 120.400 0.013 0.000 2.399 18 K HA 0.252 4.572 4.320 -0.000 0.000 0.196 18 K C -0.207 176.420 176.600 0.044 0.000 1.103 18 K CA 0.092 56.394 56.287 0.024 0.000 0.986 18 K CB 0.817 33.333 32.500 0.026 0.000 0.952 18 K HN 0.418 nan 8.250 nan 0.000 0.541 19 L N 0.439 121.693 121.223 0.052 0.000 2.439 19 L HA 0.514 4.854 4.340 -0.000 0.000 0.270 19 L C -1.682 175.234 176.870 0.075 0.000 0.972 19 L CA -0.559 54.330 54.840 0.081 0.000 0.836 19 L CB 1.829 43.943 42.059 0.091 0.000 1.255 19 L HN -0.014 nan 8.230 nan 0.000 0.404 20 A N 5.142 128.010 122.820 0.080 0.000 2.271 20 A HA 0.778 5.098 4.320 -0.000 0.000 0.317 20 A C -1.064 176.506 177.584 -0.023 0.000 1.245 20 A CA -0.500 51.552 52.037 0.026 0.000 0.857 20 A CB 1.032 20.036 19.000 0.007 0.000 1.175 20 A HN 0.545 nan 8.150 nan 0.000 0.512 21 V N 2.682 122.511 119.914 -0.141 0.000 2.459 21 V HA 0.568 4.688 4.120 -0.000 0.000 0.295 21 V C -0.882 174.799 176.094 -0.689 0.000 1.029 21 V CA -0.310 61.898 62.300 -0.154 0.000 0.874 21 V CB 1.016 32.928 31.823 0.148 0.000 0.985 21 V HN 0.722 nan 8.190 nan 0.000 0.438 22 F N 1.705 121.507 119.950 -0.247 0.000 2.520 22 F HA 0.490 5.017 4.527 -0.000 0.000 0.322 22 F C 0.287 175.913 175.800 -0.290 0.000 1.103 22 F CA -0.731 57.047 58.000 -0.370 0.000 0.926 22 F CB 1.607 40.513 39.000 -0.157 0.000 1.154 22 F HN 0.527 nan 8.300 nan 0.000 0.453 23 D N 1.044 121.345 120.400 -0.164 0.000 2.360 23 D HA 0.262 4.902 4.640 -0.000 0.000 0.242 23 D C 0.533 176.892 176.300 0.099 0.000 1.184 23 D CA -0.101 53.922 54.000 0.039 0.000 0.930 23 D CB 1.445 42.281 40.800 0.060 0.000 1.161 23 D HN 0.225 nan 8.370 nan 0.000 0.447 24 V N 0.777 120.761 119.914 0.117 0.000 2.423 24 V HA 0.018 4.138 4.120 -0.000 0.000 0.233 24 V C 0.398 176.547 176.094 0.092 0.000 1.067 24 V CA 0.828 63.204 62.300 0.128 0.000 1.073 24 V CB -0.373 31.538 31.823 0.147 0.000 0.715 24 V HN 0.610 nan 8.190 nan 0.000 0.485 25 D N 0.606 121.047 120.400 0.069 0.000 2.371 25 D HA 0.368 5.008 4.640 -0.000 0.000 0.256 25 D C 1.033 177.351 176.300 0.031 0.000 1.193 25 D CA 1.261 55.280 54.000 0.033 0.000 0.881 25 D CB 1.144 41.961 40.800 0.028 0.000 1.143 25 D HN 0.572 nan 8.370 nan 0.000 0.473 26 G N 1.364 110.173 108.800 0.014 0.000 2.217 26 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.246 26 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.246 26 G C 0.838 175.751 174.900 0.021 0.000 0.990 26 G CA 0.283 45.392 45.100 0.016 0.000 0.627 26 G HN 0.477 nan 8.290 nan 0.000 0.522 27 V N 0.171 120.104 119.914 0.032 0.000 2.950 27 V HA 0.337 4.457 4.120 -0.000 0.000 0.231 27 V C 2.358 178.483 176.094 0.053 0.000 1.205 27 V CA 1.247 63.567 62.300 0.035 0.000 1.239 27 V CB -0.162 31.677 31.823 0.026 0.000 1.050 27 V HN 0.216 nan 8.190 nan 0.000 0.498 28 L N 1.062 122.330 121.223 0.076 0.000 2.509 28 L HA 0.150 4.490 4.340 -0.000 0.000 0.222 28 L C 1.140 178.082 176.870 0.121 0.000 1.123 28 L CA 0.949 55.859 54.840 0.116 0.000 0.856 28 L CB -0.304 41.864 42.059 0.180 0.000 0.985 28 L HN 0.575 nan 8.230 nan 0.000 0.456 29 T N -4.898 109.671 114.554 0.025 0.000 2.926 29 T HA 0.205 4.555 4.350 -0.000 0.000 0.289 29 T C 0.418 175.103 174.700 -0.026 0.000 1.054 29 T CA -0.510 61.550 62.100 -0.065 0.000 1.015 29 T CB 1.859 70.633 68.868 -0.157 0.000 1.167 29 T HN 0.102 nan 8.240 nan 0.000 0.526 30 D N -0.849 119.533 120.400 -0.031 0.000 2.363 30 D HA 0.199 4.839 4.640 -0.000 0.000 0.226 30 D C 1.595 177.881 176.300 -0.023 0.000 1.020 30 D CA 0.695 54.686 54.000 -0.015 0.000 0.892 30 D CB -0.739 40.056 40.800 -0.009 0.000 0.900 30 D HN 1.331 nan 8.370 nan 0.000 0.531 31 G N 0.053 108.834 108.800 -0.033 0.000 2.175 31 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.244 31 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.244 31 G C 0.258 175.121 174.900 -0.062 0.000 0.982 31 G CA -0.171 44.909 45.100 -0.033 0.000 0.641 31 G HN 0.462 nan 8.290 nan 0.000 0.527 32 R N -0.209 120.237 120.500 -0.091 0.000 2.441 32 R HA 0.631 4.971 4.340 -0.000 0.000 0.284 32 R C 0.122 176.305 176.300 -0.196 0.000 1.070 32 R CA -0.299 55.691 56.100 -0.184 0.000 1.047 32 R CB 0.480 30.608 30.300 -0.287 0.000 1.016 32 R HN 0.233 nan 8.270 nan 0.000 0.477 33 L N 4.709 125.772 121.223 -0.266 0.000 2.294 33 L HA 0.365 4.705 4.340 -0.000 0.000 0.283 33 L C -0.979 175.584 176.870 -0.511 0.000 1.015 33 L CA -0.697 53.927 54.840 -0.360 0.000 0.831 33 L CB 0.911 42.787 42.059 -0.304 0.000 1.217 33 L HN 0.534 nan 8.230 nan 0.000 0.420 34 Y N 2.971 122.986 120.300 -0.474 0.000 2.327 34 Y HA 0.418 4.968 4.550 -0.000 0.000 0.336 34 Y C -0.316 175.283 175.900 -0.501 0.000 1.035 34 Y CA -0.184 57.714 58.100 -0.335 0.000 1.165 34 Y CB 0.958 39.294 38.460 -0.207 0.000 1.181 34 Y HN 0.311 nan 8.280 nan 0.000 0.494 35 F N 3.386 123.394 119.950 0.096 0.000 2.477 35 F HA 0.465 4.992 4.527 -0.000 0.000 0.335 35 F C -0.033 175.800 175.800 0.055 0.000 1.130 35 F CA -1.159 56.878 58.000 0.060 0.000 0.948 35 F CB 1.174 40.190 39.000 0.026 0.000 1.154 35 F HN 0.349 nan 8.300 nan 0.000 0.439 36 M N 2.104 121.843 119.600 0.233 0.000 2.202 36 M HA 0.178 4.658 4.480 -0.000 0.000 0.316 36 M C 1.334 177.710 176.300 0.127 0.000 1.138 36 M CA 0.009 55.395 55.300 0.143 0.000 1.151 36 M CB 0.796 33.453 32.600 0.095 0.000 1.422 36 M HN 0.683 nan 8.290 nan 0.000 0.471 37 E N 0.908 121.156 120.200 0.080 0.000 2.110 37 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 37 E C 0.923 177.549 176.600 0.042 0.000 0.988 37 E CA 1.393 57.824 56.400 0.052 0.000 0.804 37 E CB 0.015 29.736 29.700 0.035 0.000 0.745 37 E HN 0.718 nan 8.360 nan 0.000 0.458 38 D N -0.933 119.495 120.400 0.047 0.000 2.379 38 D HA -0.036 4.604 4.640 -0.000 0.000 0.243 38 D C 1.181 177.510 176.300 0.049 0.000 1.088 38 D CA 0.897 54.920 54.000 0.039 0.000 0.925 38 D CB -0.041 40.779 40.800 0.035 0.000 0.888 38 D HN 0.272 nan 8.370 nan 0.000 0.529 39 G N -0.275 108.565 108.800 0.067 0.000 2.241 39 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.244 39 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.244 39 G C 0.463 175.460 174.900 0.162 0.000 0.998 39 G CA 0.419 45.566 45.100 0.078 0.000 0.621 39 G HN 0.909 nan 8.290 nan 0.000 0.519 40 S N 0.109 115.894 115.700 0.141 0.000 2.603 40 S HA 0.674 5.144 4.470 -0.000 0.000 0.268 40 S C -0.078 174.619 174.600 0.161 0.000 1.317 40 S CA -0.090 58.192 58.200 0.136 0.000 1.012 40 S CB 2.193 65.439 63.200 0.077 0.000 0.926 40 S HN 0.482 nan 8.310 nan 0.000 0.539 41 E N 0.255 120.512 120.200 0.096 0.000 2.222 41 E HA 0.614 4.964 4.350 -0.000 0.000 0.267 41 E C -0.862 175.707 176.600 -0.051 0.000 0.963 41 E CA -0.686 55.703 56.400 -0.018 0.000 0.837 41 E CB 1.500 31.162 29.700 -0.063 0.000 1.183 41 E HN 0.591 nan 8.360 nan 0.000 0.403 42 I N 1.385 121.894 120.570 -0.100 0.000 2.689 42 I HA 0.423 4.593 4.170 -0.000 0.000 0.299 42 I C -0.432 175.575 176.117 -0.183 0.000 1.059 42 I CA -0.631 60.575 61.300 -0.157 0.000 1.055 42 I CB 1.946 39.788 38.000 -0.264 0.000 1.243 42 I HN 0.212 nan 8.210 nan 0.000 0.425 43 K N 2.063 122.314 120.400 -0.248 0.000 2.502 43 K HA 0.645 4.965 4.320 -0.000 0.000 0.257 43 K C -1.251 175.057 176.600 -0.487 0.000 0.938 43 K CA -0.583 55.510 56.287 -0.323 0.000 0.819 43 K CB 2.209 34.498 32.500 -0.352 0.000 1.333 43 K HN 0.747 nan 8.250 nan 0.000 0.434 44 T N -0.259 113.994 114.554 -0.502 0.000 2.823 44 T HA 0.628 4.978 4.350 -0.000 0.000 0.279 44 T C -0.459 173.878 174.700 -0.605 0.000 0.998 44 T CA -0.600 61.235 62.100 -0.441 0.000 0.994 44 T CB 0.420 69.162 68.868 -0.210 0.000 0.960 44 T HN 0.229 nan 8.240 nan 0.000 0.448 45 F N 1.128 121.049 119.950 -0.048 0.000 2.671 45 F HA 0.628 5.155 4.527 -0.000 0.000 0.373 45 F C 0.604 176.379 175.800 -0.043 0.000 1.122 45 F CA -1.360 56.611 58.000 -0.048 0.000 1.082 45 F CB 1.417 40.380 39.000 -0.061 0.000 1.399 45 F HN 0.661 nan 8.300 nan 0.000 0.509 46 N N -0.584 118.222 118.700 0.178 0.000 2.295 46 N HA 0.090 4.830 4.740 -0.000 0.000 0.293 46 N C 0.139 175.677 175.510 0.048 0.000 1.040 46 N CA 0.028 53.124 53.050 0.076 0.000 0.840 46 N CB 2.172 40.690 38.487 0.051 0.000 1.468 46 N HN 0.684 nan 8.380 nan 0.000 0.478 47 T N 2.911 117.480 114.554 0.026 0.000 2.833 47 T HA 0.007 4.357 4.350 -0.000 0.000 0.269 47 T C 1.892 176.590 174.700 -0.003 0.000 1.054 47 T CA 1.118 63.221 62.100 0.005 0.000 1.135 47 T CB -0.054 68.814 68.868 -0.000 0.000 0.869 47 T HN 0.535 nan 8.240 nan 0.000 0.466 48 L N 0.489 121.714 121.223 0.003 0.000 2.056 48 L HA -0.047 4.292 4.340 -0.000 0.000 0.207 48 L C 2.631 179.506 176.870 0.008 0.000 1.078 48 L CA 1.354 56.197 54.840 0.004 0.000 0.749 48 L CB -0.566 41.500 42.059 0.013 0.000 0.901 48 L HN 0.195 nan 8.230 nan 0.000 0.433 49 D N 0.392 120.796 120.400 0.008 0.000 2.104 49 D HA -0.164 4.476 4.640 -0.000 0.000 0.194 49 D C 2.108 178.377 176.300 -0.052 0.000 0.994 49 D CA 1.623 55.616 54.000 -0.013 0.000 0.830 49 D CB -0.460 40.329 40.800 -0.019 0.000 0.959 49 D HN 0.348 nan 8.370 nan 0.000 0.452 50 G N 0.555 109.322 108.800 -0.055 0.000 2.459 50 G HA2 -0.350 3.610 3.960 -0.000 0.000 0.217 50 G HA3 -0.350 3.610 3.960 -0.000 0.000 0.217 50 G C 1.596 176.471 174.900 -0.042 0.000 1.183 50 G CA 1.182 46.238 45.100 -0.074 0.000 0.776 50 G HN 0.270 nan 8.290 nan 0.000 0.552 51 Q N 0.756 120.544 119.800 -0.019 0.000 2.152 51 Q HA 0.015 4.355 4.340 -0.000 0.000 0.206 51 Q C 2.483 178.494 176.000 0.018 0.000 0.985 51 Q CA 2.319 58.123 55.803 0.001 0.000 0.863 51 Q CB -0.966 27.767 28.738 -0.010 0.000 0.904 51 Q HN 0.333 nan 8.270 nan 0.000 0.422 52 G N 0.150 108.961 108.800 0.019 0.000 2.404 52 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.215 52 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.215 52 G C 1.449 176.377 174.900 0.047 0.000 1.174 52 G CA 0.817 45.943 45.100 0.043 0.000 0.780 52 G HN 0.413 nan 8.290 nan 0.000 0.537 53 I N 0.482 121.059 120.570 0.011 0.000 2.163 53 I HA -0.182 3.988 4.170 -0.000 0.000 0.243 53 I C 2.818 178.946 176.117 0.018 0.000 1.085 53 I CA 1.284 62.588 61.300 0.006 0.000 1.347 53 I CB -0.138 37.788 38.000 -0.124 0.000 1.044 53 I HN 0.095 nan 8.210 nan 0.000 0.408 54 K N 0.245 120.645 120.400 -0.000 0.000 2.063 54 K HA -0.198 4.122 4.320 -0.000 0.000 0.208 54 K C 2.174 178.792 176.600 0.030 0.000 1.048 54 K CA 1.633 57.927 56.287 0.011 0.000 0.928 54 K CB -0.182 32.325 32.500 0.012 0.000 0.713 54 K HN 0.301 nan 8.250 nan 0.000 0.442 55 M N 0.177 119.801 119.600 0.041 0.000 2.175 55 M HA -0.147 4.333 4.480 -0.000 0.000 0.264 55 M C 2.211 178.527 176.300 0.028 0.000 1.063 55 M CA 1.017 56.342 55.300 0.042 0.000 1.119 55 M CB -0.208 32.422 32.600 0.050 0.000 1.377 55 M HN 0.117 nan 8.290 nan 0.000 0.415 56 L N 0.806 122.052 121.223 0.038 0.000 2.046 56 L HA -0.131 4.209 4.340 -0.000 0.000 0.208 56 L C 2.070 178.965 176.870 0.042 0.000 1.077 56 L CA 1.772 56.635 54.840 0.039 0.000 0.747 56 L CB -0.440 41.666 42.059 0.079 0.000 0.896 56 L HN 0.201 nan 8.230 nan 0.000 0.432 57 I N -0.487 120.112 120.570 0.049 0.000 2.179 57 I HA -0.301 3.869 4.170 -0.000 0.000 0.242 57 I C 2.545 178.677 176.117 0.025 0.000 1.088 57 I CA 1.251 62.576 61.300 0.042 0.000 1.357 57 I CB -0.597 37.423 38.000 0.033 0.000 1.051 57 I HN 0.345 nan 8.210 nan 0.000 0.409 58 A N 0.410 123.241 122.820 0.018 0.000 2.019 58 A HA -0.223 4.097 4.320 -0.000 0.000 0.219 58 A C 2.396 179.983 177.584 0.004 0.000 1.164 58 A CA 2.003 54.045 52.037 0.009 0.000 0.644 58 A CB -0.768 18.237 19.000 0.009 0.000 0.805 58 A HN 0.542 nan 8.150 nan 0.000 0.449 59 S N -1.596 114.107 115.700 0.005 0.000 2.555 59 S HA 0.318 4.788 4.470 -0.000 0.000 0.230 59 S C 1.346 175.946 174.600 0.001 0.000 0.978 59 S CA 1.217 59.415 58.200 -0.003 0.000 0.934 59 S CB -0.431 62.762 63.200 -0.012 0.000 0.766 59 S HN 1.980 nan 8.310 nan 0.000 0.533 60 G N -0.320 108.486 108.800 0.010 0.000 2.134 60 G HA2 -0.171 3.789 3.960 -0.000 0.000 0.209 60 G HA3 -0.171 3.789 3.960 -0.000 0.000 0.209 60 G C -0.182 174.731 174.900 0.023 0.000 0.993 60 G CA -0.147 44.962 45.100 0.015 0.000 0.669 60 G HN 0.689 nan 8.290 nan 0.000 0.519 61 V N 1.361 121.291 119.914 0.028 0.000 2.370 61 V HA 0.644 4.764 4.120 -0.000 0.000 0.283 61 V C 1.003 177.140 176.094 0.071 0.000 1.023 61 V CA 0.201 62.525 62.300 0.040 0.000 0.857 61 V CB 1.445 33.282 31.823 0.024 0.000 0.985 61 V HN 0.398 nan 8.190 nan 0.000 0.443 62 T N 4.285 118.893 114.554 0.089 0.000 2.899 62 T HA 0.452 4.802 4.350 -0.000 0.000 0.295 62 T C 0.227 175.030 174.700 0.171 0.000 1.033 62 T CA 0.011 62.190 62.100 0.131 0.000 1.084 62 T CB 0.641 69.609 68.868 0.167 0.000 0.979 62 T HN 0.977 nan 8.240 nan 0.000 0.532 63 T N 0.536 115.215 114.554 0.208 0.000 2.924 63 T HA 0.857 5.207 4.350 -0.000 0.000 0.291 63 T C -0.764 174.123 174.700 0.311 0.000 1.045 63 T CA -0.829 61.431 62.100 0.266 0.000 1.015 63 T CB 1.787 70.829 68.868 0.290 0.000 1.103 63 T HN 0.883 nan 8.240 nan 0.000 0.496 64 A N 1.167 124.189 122.820 0.336 0.000 2.587 64 A HA 0.821 5.141 4.320 -0.000 0.000 0.293 64 A C -1.424 176.364 177.584 0.340 0.000 1.087 64 A CA -1.023 51.225 52.037 0.352 0.000 0.692 64 A CB 1.308 20.550 19.000 0.404 0.000 1.291 64 A HN 0.912 nan 8.150 nan 0.000 0.407 65 I N 1.177 121.932 120.570 0.307 0.000 2.498 65 I HA 0.464 4.634 4.170 -0.000 0.000 0.290 65 I C -1.109 175.214 176.117 0.344 0.000 1.032 65 I CA -0.373 61.090 61.300 0.271 0.000 1.073 65 I CB 1.862 39.963 38.000 0.168 0.000 1.251 65 I HN 0.482 nan 8.210 nan 0.000 0.426 66 I N 4.793 125.553 120.570 0.318 0.000 2.447 66 I HA 0.373 4.543 4.170 -0.000 0.000 0.287 66 I C -0.355 175.912 176.117 0.252 0.000 1.023 66 I CA -0.313 61.187 61.300 0.333 0.000 1.083 66 I CB 1.986 40.171 38.000 0.308 0.000 1.245 66 I HN 0.448 nan 8.210 nan 0.000 0.434 67 S N 3.107 118.937 115.700 0.217 0.000 2.536 67 S HA 0.571 5.041 4.470 -0.000 0.000 0.287 67 S C 0.729 175.412 174.600 0.137 0.000 1.101 67 S CA -0.363 57.936 58.200 0.164 0.000 0.950 67 S CB 1.797 65.084 63.200 0.145 0.000 1.056 67 S HN 0.818 nan 8.310 nan 0.000 0.481 68 G N 2.924 111.791 108.800 0.112 0.000 2.813 68 G HA2 0.169 4.129 3.960 -0.000 0.000 0.209 68 G HA3 0.169 4.129 3.960 -0.000 0.000 0.209 68 G C 0.505 175.456 174.900 0.085 0.000 1.150 68 G CA 0.110 45.264 45.100 0.090 0.000 0.785 68 G HN 0.609 nan 8.290 nan 0.000 0.535 69 R N -1.149 119.407 120.500 0.093 0.000 2.893 69 R HA 0.759 5.099 4.340 -0.000 0.000 0.245 69 R C -0.765 175.589 176.300 0.091 0.000 1.192 69 R CA -0.748 55.405 56.100 0.089 0.000 1.077 69 R CB 1.255 31.609 30.300 0.089 0.000 1.253 69 R HN -0.015 nan 8.270 nan 0.000 0.505 70 K N 0.264 120.716 120.400 0.086 0.000 2.553 70 K HA 0.376 4.696 4.320 -0.000 0.000 0.250 70 K C -1.816 174.830 176.600 0.077 0.000 0.953 70 K CA -0.308 56.026 56.287 0.079 0.000 0.800 70 K CB 2.173 34.716 32.500 0.072 0.000 1.243 70 K HN 0.587 nan 8.250 nan 0.000 0.435 71 T N 1.081 115.677 114.554 0.071 0.000 2.886 71 T HA 0.458 4.808 4.350 -0.000 0.000 0.330 71 T C 0.028 174.763 174.700 0.057 0.000 1.488 71 T CA 0.074 62.214 62.100 0.067 0.000 1.054 71 T CB 1.447 70.356 68.868 0.069 0.000 1.348 71 T HN 0.513 nan 8.240 nan 0.000 0.489 72 A N 2.913 125.761 122.820 0.048 0.000 2.119 72 A HA 0.198 4.518 4.320 -0.000 0.000 0.217 72 A C 2.036 179.646 177.584 0.043 0.000 1.153 72 A CA 0.997 53.056 52.037 0.036 0.000 0.692 72 A CB -0.780 18.236 19.000 0.027 0.000 0.799 72 A HN 0.834 nan 8.150 nan 0.000 0.458 73 I N -0.759 119.851 120.570 0.067 0.000 2.286 73 I HA -0.199 3.971 4.170 -0.000 0.000 0.248 73 I C 2.191 178.390 176.117 0.136 0.000 1.115 73 I CA 1.001 62.365 61.300 0.108 0.000 1.392 73 I CB -0.129 37.947 38.000 0.127 0.000 1.065 73 I HN 0.157 nan 8.210 nan 0.000 0.418 74 V N 0.489 120.479 119.914 0.127 0.000 2.488 74 V HA -0.182 3.938 4.120 -0.000 0.000 0.246 74 V C 2.249 178.339 176.094 -0.007 0.000 1.046 74 V CA 1.512 63.868 62.300 0.093 0.000 1.053 74 V CB -0.568 31.327 31.823 0.119 0.000 0.679 74 V HN 0.416 nan 8.190 nan 0.000 0.458 75 E N 0.281 120.483 120.200 0.003 0.000 2.058 75 E HA -0.254 4.096 4.350 -0.000 0.000 0.194 75 E C 2.417 178.986 176.600 -0.052 0.000 0.997 75 E CA 1.444 57.828 56.400 -0.028 0.000 0.801 75 E CB -0.221 29.470 29.700 -0.015 0.000 0.746 75 E HN 0.538 nan 8.360 nan 0.000 0.450 76 R N 0.290 120.765 120.500 -0.041 0.000 2.090 76 R HA -0.043 4.297 4.340 -0.000 0.000 0.228 76 R C 2.404 178.636 176.300 -0.113 0.000 1.110 76 R CA 1.020 57.084 56.100 -0.058 0.000 0.973 76 R CB -0.125 30.157 30.300 -0.031 0.000 0.869 76 R HN -0.051 nan 8.270 nan 0.000 0.440 77 R N 1.288 121.683 120.500 -0.175 0.000 2.075 77 R HA 0.001 4.341 4.340 -0.000 0.000 0.232 77 R C 1.994 178.119 176.300 -0.292 0.000 1.126 77 R CA 1.637 57.530 56.100 -0.346 0.000 0.963 77 R CB -0.572 29.254 30.300 -0.791 0.000 0.858 77 R HN 0.187 nan 8.270 nan 0.000 0.435 78 A N 0.641 123.330 122.820 -0.217 0.000 1.908 78 A HA -0.205 4.115 4.320 -0.000 0.000 0.218 78 A C 2.041 179.546 177.584 -0.132 0.000 1.181 78 A CA 1.932 53.873 52.037 -0.160 0.000 0.627 78 A CB -0.438 18.495 19.000 -0.112 0.000 0.818 78 A HN 0.395 nan 8.150 nan 0.000 0.445 79 K N -0.157 120.173 120.400 -0.116 0.000 2.103 79 K HA -0.088 4.232 4.320 -0.000 0.000 0.204 79 K C 2.447 178.992 176.600 -0.092 0.000 1.052 79 K CA 1.379 57.609 56.287 -0.094 0.000 0.945 79 K CB -0.151 32.303 32.500 -0.076 0.000 0.722 79 K HN 0.619 nan 8.250 nan 0.000 0.443 80 S N 0.734 116.369 115.700 -0.107 0.000 2.423 80 S HA -0.060 4.410 4.470 -0.000 0.000 0.231 80 S C 1.803 176.344 174.600 -0.097 0.000 1.014 80 S CA 0.801 58.944 58.200 -0.095 0.000 0.965 80 S CB -0.223 62.916 63.200 -0.101 0.000 0.785 80 S HN 0.213 nan 8.310 nan 0.000 0.495 81 L N 0.547 121.695 121.223 -0.124 0.000 2.446 81 L HA 0.300 4.640 4.340 -0.000 0.000 0.219 81 L C 1.892 178.714 176.870 -0.081 0.000 1.116 81 L CA 0.441 55.213 54.840 -0.113 0.000 0.844 81 L CB -0.683 41.279 42.059 -0.161 0.000 0.970 81 L HN 0.612 nan 8.230 nan 0.000 0.457 82 G N 1.130 109.882 108.800 -0.079 0.000 2.137 82 G HA2 -0.273 3.687 3.960 -0.000 0.000 0.237 82 G HA3 -0.273 3.687 3.960 -0.000 0.000 0.237 82 G C 0.193 175.056 174.900 -0.061 0.000 1.002 82 G CA -0.319 44.742 45.100 -0.064 0.000 0.702 82 G HN 0.268 nan 8.290 nan 0.000 0.515 83 I N 0.949 121.477 120.570 -0.070 0.000 2.517 83 I HA 0.090 4.260 4.170 -0.000 0.000 0.285 83 I C 1.578 177.639 176.117 -0.093 0.000 1.106 83 I CA -0.255 61.018 61.300 -0.045 0.000 1.402 83 I CB 0.758 38.736 38.000 -0.037 0.000 1.399 83 I HN 0.097 nan 8.210 nan 0.000 0.535 84 E N 4.958 125.079 120.200 -0.131 0.000 2.216 84 E HA -0.024 4.326 4.350 -0.000 0.000 0.192 84 E C 0.058 176.305 176.600 -0.589 0.000 0.988 84 E CA 1.023 57.197 56.400 -0.376 0.000 0.834 84 E CB 0.201 29.609 29.700 -0.487 0.000 0.772 84 E HN 0.541 nan 8.360 nan 0.000 0.479 85 H N -0.268 118.793 119.070 -0.015 0.000 2.609 85 H HA 0.400 4.956 4.556 -0.000 0.000 0.344 85 H C -0.825 174.379 175.328 -0.206 0.000 1.040 85 H CA -0.794 55.188 56.048 -0.109 0.000 1.216 85 H CB 1.764 31.592 29.762 0.109 0.000 1.529 85 H HN -0.070 nan 8.280 nan 0.000 0.519 86 L N 4.049 125.012 121.223 -0.433 0.000 2.409 86 L HA 0.500 4.839 4.340 -0.000 0.000 0.272 86 L C -1.903 174.581 176.870 -0.643 0.000 0.980 86 L CA -0.529 54.115 54.840 -0.327 0.000 0.826 86 L CB 0.970 42.929 42.059 -0.166 0.000 1.268 86 L HN 0.324 nan 8.230 nan 0.000 0.407 87 F N 3.365 123.378 119.950 0.104 0.000 2.518 87 F HA 0.668 5.195 4.527 -0.000 0.000 0.323 87 F C 0.126 175.976 175.800 0.084 0.000 1.129 87 F CA -0.438 57.616 58.000 0.090 0.000 0.920 87 F CB 1.925 40.981 39.000 0.092 0.000 1.160 87 F HN 0.424 nan 8.300 nan 0.000 0.440 88 Q N 0.579 120.502 119.800 0.205 0.000 2.433 88 Q HA 0.586 4.926 4.340 -0.000 0.000 0.279 88 Q C 0.392 176.473 176.000 0.134 0.000 1.105 88 Q CA -0.745 55.147 55.803 0.148 0.000 0.815 88 Q CB 2.390 31.187 28.738 0.098 0.000 1.403 88 Q HN 0.981 nan 8.270 nan 0.000 0.435 89 G N 1.702 110.569 108.800 0.111 0.000 2.176 89 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.252 89 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.252 89 G C -0.461 174.491 174.900 0.087 0.000 1.024 89 G CA -0.112 45.042 45.100 0.090 0.000 0.755 89 G HN 0.310 nan 8.290 nan 0.000 0.507 90 R N -0.030 120.528 120.500 0.096 0.000 2.388 90 R HA 0.452 4.792 4.340 -0.000 0.000 0.314 90 R C 0.323 176.659 176.300 0.060 0.000 0.959 90 R CA -0.829 55.316 56.100 0.076 0.000 0.851 90 R CB 1.317 31.667 30.300 0.083 0.000 1.168 90 R HN 0.395 nan 8.270 nan 0.000 0.472 91 E N 0.987 121.212 120.200 0.041 0.000 2.442 91 E HA -0.069 4.281 4.350 -0.000 0.000 0.195 91 E C -0.402 176.205 176.600 0.011 0.000 1.030 91 E CA 0.410 56.829 56.400 0.031 0.000 0.869 91 E CB 0.504 30.220 29.700 0.026 0.000 0.857 91 E HN 0.506 nan 8.360 nan 0.000 0.505 92 D N 0.612 121.014 120.400 0.003 0.000 2.563 92 D HA 0.024 4.664 4.640 -0.000 0.000 0.222 92 D C 0.419 176.702 176.300 -0.030 0.000 1.145 92 D CA -0.129 53.862 54.000 -0.017 0.000 1.001 92 D CB 0.605 41.396 40.800 -0.016 0.000 1.049 92 D HN -0.069 nan 8.370 nan 0.000 0.515 93 K N 0.259 120.637 120.400 -0.037 0.000 2.148 93 K HA -0.102 4.218 4.320 -0.000 0.000 0.204 93 K C 1.576 178.120 176.600 -0.093 0.000 1.050 93 K CA 0.263 56.520 56.287 -0.049 0.000 0.942 93 K CB 0.040 32.515 32.500 -0.041 0.000 0.724 93 K HN 0.186 nan 8.250 nan 0.000 0.446 94 L N 1.186 122.347 121.223 -0.103 0.000 2.056 94 L HA -0.133 4.207 4.340 -0.000 0.000 0.207 94 L C 2.055 178.888 176.870 -0.060 0.000 1.078 94 L CA 1.429 56.208 54.840 -0.101 0.000 0.749 94 L CB -0.426 41.570 42.059 -0.105 0.000 0.901 94 L HN -0.125 nan 8.230 nan 0.000 0.433 95 V N -1.232 118.649 119.914 -0.055 0.000 2.332 95 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 95 V C 2.536 178.577 176.094 -0.088 0.000 1.055 95 V CA 1.657 63.927 62.300 -0.049 0.000 1.038 95 V CB -0.602 31.198 31.823 -0.038 0.000 0.651 95 V HN 0.318 nan 8.190 nan 0.000 0.450 96 V N -0.471 119.365 119.914 -0.129 0.000 2.358 96 V HA -0.210 3.910 4.120 -0.000 0.000 0.246 96 V C 2.314 178.221 176.094 -0.313 0.000 1.047 96 V CA 1.979 64.120 62.300 -0.265 0.000 1.035 96 V CB -0.470 31.171 31.823 -0.303 0.000 0.658 96 V HN 0.519 nan 8.190 nan 0.000 0.452 97 L N 0.347 121.464 121.223 -0.177 0.000 2.027 97 L HA -0.145 4.195 4.340 -0.000 0.000 0.206 97 L C 2.128 178.969 176.870 -0.048 0.000 1.074 97 L CA 2.045 56.824 54.840 -0.101 0.000 0.745 97 L CB -0.915 41.129 42.059 -0.024 0.000 0.898 97 L HN 0.290 nan 8.230 nan 0.000 0.433 98 D N -0.020 120.376 120.400 -0.008 0.000 2.116 98 D HA -0.266 4.374 4.640 -0.000 0.000 0.193 98 D C 2.076 178.345 176.300 -0.051 0.000 0.998 98 D CA 1.670 55.672 54.000 0.003 0.000 0.836 98 D CB -0.224 40.589 40.800 0.021 0.000 0.951 98 D HN 0.448 nan 8.370 nan 0.000 0.449 99 K N 0.582 120.935 120.400 -0.079 0.000 2.032 99 K HA -0.183 4.137 4.320 -0.000 0.000 0.209 99 K C 2.206 178.756 176.600 -0.083 0.000 1.048 99 K CA 0.892 57.132 56.287 -0.078 0.000 0.927 99 K CB -0.293 32.154 32.500 -0.090 0.000 0.712 99 K HN 0.080 nan 8.250 nan 0.000 0.441 100 L N 1.661 122.797 121.223 -0.144 0.000 2.046 100 L HA -0.110 4.230 4.340 -0.000 0.000 0.208 100 L C 2.093 178.917 176.870 -0.077 0.000 1.077 100 L CA 1.430 56.201 54.840 -0.114 0.000 0.747 100 L CB -0.345 41.615 42.059 -0.165 0.000 0.896 100 L HN 0.233 nan 8.230 nan 0.000 0.432 101 L N -0.653 120.535 121.223 -0.059 0.000 2.056 101 L HA -0.159 4.181 4.340 -0.000 0.000 0.207 101 L C 2.719 179.556 176.870 -0.054 0.000 1.078 101 L CA 1.080 55.892 54.840 -0.046 0.000 0.749 101 L CB -1.013 41.022 42.059 -0.040 0.000 0.901 101 L HN 0.409 nan 8.230 nan 0.000 0.433 102 A N 0.220 123.006 122.820 -0.056 0.000 1.859 102 A HA -0.323 3.997 4.320 -0.000 0.000 0.217 102 A C 2.236 179.803 177.584 -0.029 0.000 1.198 102 A CA 2.229 54.238 52.037 -0.046 0.000 0.629 102 A CB -0.760 18.216 19.000 -0.039 0.000 0.830 102 A HN 0.498 nan 8.150 nan 0.000 0.446 103 E N -0.370 119.817 120.200 -0.021 0.000 2.086 103 E HA -0.212 4.138 4.350 -0.000 0.000 0.200 103 E C 1.627 178.225 176.600 -0.004 0.000 1.012 103 E CA 1.632 58.030 56.400 -0.003 0.000 0.812 103 E CB -0.217 29.488 29.700 0.010 0.000 0.743 103 E HN 0.634 nan 8.360 nan 0.000 0.453 104 L N 0.064 121.273 121.223 -0.022 0.000 2.592 104 L HA 0.099 4.439 4.340 -0.000 0.000 0.227 104 L C 0.372 177.239 176.870 -0.006 0.000 1.127 104 L CA 0.052 54.888 54.840 -0.008 0.000 0.884 104 L CB 0.062 42.109 42.059 -0.021 0.000 1.065 104 L HN 0.135 nan 8.230 nan 0.000 0.457 105 Q N 0.939 120.729 119.800 -0.018 0.000 2.459 105 Q HA -0.164 4.176 4.340 -0.000 0.000 0.322 105 Q C -0.873 175.113 176.000 -0.023 0.000 1.427 105 Q CA 0.479 56.268 55.803 -0.023 0.000 0.861 105 Q CB -1.468 27.262 28.738 -0.013 0.000 1.137 105 Q HN 0.455 nan 8.270 nan 0.000 0.394 106 L N -1.019 120.186 121.223 -0.030 0.000 2.333 106 L HA 0.864 5.204 4.340 -0.000 0.000 0.263 106 L C 0.777 177.616 176.870 -0.050 0.000 1.014 106 L CA -0.865 53.962 54.840 -0.022 0.000 0.820 106 L CB 1.866 43.926 42.059 0.002 0.000 1.352 106 L HN 0.165 nan 8.230 nan 0.000 0.421 107 G N -1.257 107.520 108.800 -0.040 0.000 2.471 107 G HA2 0.344 4.304 3.960 -0.000 0.000 0.332 107 G HA3 0.344 4.304 3.960 -0.000 0.000 0.332 107 G C 0.003 174.918 174.900 0.025 0.000 1.176 107 G CA -0.219 44.832 45.100 -0.082 0.000 0.949 107 G HN 0.469 nan 8.290 nan 0.000 0.488 108 Y N -0.305 119.996 120.300 0.002 0.000 2.132 108 Y HA -0.204 4.346 4.550 -0.000 0.000 0.280 108 Y C 2.730 178.642 175.900 0.020 0.000 1.193 108 Y CA 1.776 59.882 58.100 0.010 0.000 1.157 108 Y CB -0.436 38.029 38.460 0.008 0.000 0.966 108 Y HN 0.691 nan 8.280 nan 0.000 0.511 109 E N -0.258 120.044 120.200 0.170 0.000 2.209 109 E HA -0.243 4.107 4.350 -0.000 0.000 0.196 109 E C 1.482 178.122 176.600 0.066 0.000 0.993 109 E CA 1.292 57.749 56.400 0.094 0.000 0.819 109 E CB -0.155 29.577 29.700 0.054 0.000 0.745 109 E HN 0.637 nan 8.360 nan 0.000 0.477 110 Q N -0.155 119.685 119.800 0.067 0.000 2.320 110 Q HA 0.098 4.438 4.340 -0.000 0.000 0.201 110 Q C -0.556 175.481 176.000 0.061 0.000 0.910 110 Q CA -0.151 55.679 55.803 0.046 0.000 0.946 110 Q CB 1.152 29.909 28.738 0.031 0.000 1.062 110 Q HN -0.010 nan 8.270 nan 0.000 0.503 111 V N 0.902 120.873 119.914 0.096 0.000 2.435 111 V HA 0.630 4.750 4.120 -0.000 0.000 0.290 111 V C -0.227 175.942 176.094 0.125 0.000 1.030 111 V CA -0.838 61.532 62.300 0.116 0.000 0.881 111 V CB 1.452 33.368 31.823 0.156 0.000 0.983 111 V HN 0.155 nan 8.190 nan 0.000 0.445 112 A N 4.372 127.269 122.820 0.129 0.000 2.324 112 A HA 0.835 5.155 4.320 -0.000 0.000 0.330 112 A C -1.459 176.314 177.584 0.316 0.000 1.165 112 A CA -0.510 51.653 52.037 0.210 0.000 0.813 112 A CB 1.039 20.083 19.000 0.073 0.000 1.197 112 A HN 0.847 nan 8.150 nan 0.000 0.484 113 Y N 1.303 121.716 120.300 0.189 0.000 2.442 113 Y HA 0.580 5.130 4.550 -0.000 0.000 0.344 113 Y C -1.367 174.370 175.900 -0.272 0.000 0.976 113 Y CA -0.898 57.181 58.100 -0.035 0.000 1.040 113 Y CB 1.961 40.398 38.460 -0.039 0.000 1.228 113 Y HN 0.660 nan 8.280 nan 0.000 0.451 114 L N 5.921 126.527 121.223 -1.029 0.000 2.319 114 L HA 0.877 5.216 4.340 -0.000 0.000 0.281 114 L C -0.373 176.167 176.870 -0.550 0.000 1.005 114 L CA 0.060 54.336 54.840 -0.942 0.000 0.828 114 L CB 1.036 42.141 42.059 -1.589 0.000 1.227 114 L HN 0.752 nan 8.230 nan 0.000 0.415 115 G N 2.375 111.099 108.800 -0.127 0.000 2.816 115 G HA2 0.514 4.474 3.960 -0.000 0.000 0.288 115 G HA3 0.514 4.474 3.960 -0.000 0.000 0.288 115 G C -0.590 174.335 174.900 0.043 0.000 1.334 115 G CA 0.174 45.326 45.100 0.086 0.000 0.978 115 G HN 0.613 nan 8.290 nan 0.000 0.493 116 D N -1.774 118.669 120.400 0.072 0.000 2.480 116 D HA 0.138 4.778 4.640 -0.000 0.000 0.276 116 D C -0.697 175.642 176.300 0.065 0.000 1.294 116 D CA 0.057 54.089 54.000 0.053 0.000 0.829 116 D CB 1.019 41.842 40.800 0.037 0.000 1.242 116 D HN 0.242 nan 8.370 nan 0.000 0.513 117 D N -0.327 120.120 120.400 0.079 0.000 2.626 117 D HA 0.323 4.963 4.640 -0.000 0.000 0.278 117 D C 1.547 177.892 176.300 0.076 0.000 1.211 117 D CA -0.640 53.404 54.000 0.074 0.000 0.903 117 D CB 1.634 42.469 40.800 0.059 0.000 1.408 117 D HN -0.156 nan 8.370 nan 0.000 0.454 118 L N 0.660 121.924 121.223 0.068 0.000 2.021 118 L HA -0.138 4.202 4.340 -0.000 0.000 0.215 118 L C -0.768 176.119 176.870 0.028 0.000 1.074 118 L CA 1.525 56.399 54.840 0.057 0.000 0.760 118 L CB -1.371 40.701 42.059 0.023 0.000 0.889 118 L HN 0.381 nan 8.230 nan 0.000 0.433 119 P HA -0.127 nan 4.420 nan 0.000 0.225 119 P C 0.698 177.994 177.300 -0.006 0.000 1.148 119 P CA 1.202 64.309 63.100 0.011 0.000 0.779 119 P CB -0.042 31.677 31.700 0.030 0.000 0.780 120 D N -1.392 119.019 120.400 0.018 0.000 2.305 120 D HA -0.034 4.606 4.640 -0.000 0.000 0.206 120 D C 1.813 178.035 176.300 -0.130 0.000 0.974 120 D CA 0.264 54.248 54.000 -0.026 0.000 0.871 120 D CB -0.287 40.617 40.800 0.173 0.000 0.947 120 D HN 0.065 nan 8.370 nan 0.000 0.516 121 L N 1.862 123.053 121.223 -0.054 0.000 1.971 121 L HA -0.121 4.219 4.340 -0.000 0.000 0.215 121 L C -0.862 175.924 176.870 -0.139 0.000 1.072 121 L CA 2.258 57.061 54.840 -0.061 0.000 0.758 121 L CB -1.566 40.502 42.059 0.016 0.000 0.889 121 L HN -0.072 nan 8.230 nan 0.000 0.433 122 P HA -0.161 nan 4.420 nan 0.000 0.216 122 P C 2.070 179.221 177.300 -0.248 0.000 1.153 122 P CA 1.619 64.619 63.100 -0.165 0.000 0.858 122 P CB -0.051 31.568 31.700 -0.134 0.000 0.789 123 V N -0.764 118.948 119.914 -0.336 0.000 2.358 123 V HA -0.209 3.911 4.120 -0.000 0.000 0.246 123 V C 2.360 178.215 176.094 -0.398 0.000 1.047 123 V CA 1.497 63.524 62.300 -0.454 0.000 1.035 123 V CB -1.044 30.319 31.823 -0.767 0.000 0.658 123 V HN 0.051 nan 8.190 nan 0.000 0.452 124 I N -0.513 119.849 120.570 -0.347 0.000 2.226 124 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 124 I C 2.715 178.705 176.117 -0.212 0.000 1.100 124 I CA 1.529 62.715 61.300 -0.191 0.000 1.374 124 I CB -0.323 37.613 38.000 -0.108 0.000 1.057 124 I HN 0.168 nan 8.210 nan 0.000 0.413 125 R N -0.020 120.348 120.500 -0.220 0.000 2.235 125 R HA -0.034 4.306 4.340 -0.000 0.000 0.213 125 R C 2.139 178.326 176.300 -0.189 0.000 1.059 125 R CA 0.723 56.696 56.100 -0.213 0.000 0.997 125 R CB 0.024 30.222 30.300 -0.169 0.000 0.884 125 R HN 0.370 nan 8.270 nan 0.000 0.462 126 R N 0.114 120.466 120.500 -0.248 0.000 2.195 126 R HA 0.063 4.403 4.340 -0.000 0.000 0.197 126 R C 1.048 177.181 176.300 -0.280 0.000 0.990 126 R CA 0.312 56.203 56.100 -0.348 0.000 1.048 126 R CB 0.354 30.248 30.300 -0.676 0.000 0.997 126 R HN 0.020 nan 8.270 nan 0.000 0.502 127 V N -2.197 117.619 119.914 -0.164 0.000 3.385 127 V HA 0.356 4.476 4.120 -0.000 0.000 0.301 127 V C 1.414 177.598 176.094 0.150 0.000 1.082 127 V CA 0.108 62.411 62.300 0.006 0.000 1.085 127 V CB 0.866 32.722 31.823 0.056 0.000 1.152 127 V HN 0.212 nan 8.190 nan 0.000 0.465 128 G N 0.300 109.179 108.800 0.133 0.000 2.403 128 G HA2 0.030 3.990 3.960 -0.000 0.000 0.216 128 G HA3 0.030 3.990 3.960 -0.000 0.000 0.216 128 G C 0.438 175.345 174.900 0.011 0.000 1.154 128 G CA 0.846 45.987 45.100 0.069 0.000 0.784 128 G HN 0.718 nan 8.290 nan 0.000 0.538 129 L N 1.624 122.915 121.223 0.115 0.000 2.384 129 L HA 0.692 5.031 4.340 -0.000 0.000 0.261 129 L C 0.094 177.169 176.870 0.343 0.000 1.024 129 L CA -0.740 54.199 54.840 0.165 0.000 0.899 129 L CB 1.064 43.167 42.059 0.073 0.000 1.243 129 L HN -0.023 nan 8.230 nan 0.000 0.449 130 G N 5.312 114.441 108.800 0.549 0.000 2.428 130 G HA2 0.551 4.511 3.960 -0.000 0.000 0.320 130 G HA3 0.551 4.511 3.960 -0.000 0.000 0.320 130 G C -0.492 174.539 174.900 0.218 0.000 1.098 130 G CA -0.459 44.809 45.100 0.280 0.000 0.984 130 G HN 0.447 nan 8.290 nan 0.000 0.444 131 M N 1.263 120.983 119.600 0.199 0.000 2.724 131 M HA 0.707 5.187 4.480 -0.000 0.000 0.310 131 M C -0.039 176.280 176.300 0.031 0.000 1.217 131 M CA -0.830 54.550 55.300 0.133 0.000 0.894 131 M CB 2.596 35.334 32.600 0.229 0.000 1.719 131 M HN 0.501 nan 8.290 nan 0.000 0.479 132 A N 1.037 123.874 122.820 0.027 0.000 2.413 132 A HA 0.802 5.122 4.320 -0.000 0.000 0.307 132 A C -0.557 177.030 177.584 0.005 0.000 1.087 132 A CA -0.770 51.273 52.037 0.010 0.000 0.750 132 A CB 1.197 20.209 19.000 0.020 0.000 1.296 132 A HN 0.736 nan 8.150 nan 0.000 0.423 133 V N -0.532 119.381 119.914 -0.002 0.000 2.953 133 V HA 0.624 4.744 4.120 -0.000 0.000 0.304 133 V C 1.407 177.513 176.094 0.021 0.000 1.073 133 V CA 0.200 62.506 62.300 0.010 0.000 1.064 133 V CB 0.576 32.403 31.823 0.006 0.000 1.047 133 V HN 1.589 nan 8.190 nan 0.000 0.478 134 A N 2.415 125.250 122.820 0.025 0.000 1.948 134 A HA -0.181 4.139 4.320 -0.000 0.000 0.220 134 A C 1.802 179.398 177.584 0.020 0.000 1.177 134 A CA 2.050 54.100 52.037 0.023 0.000 0.636 134 A CB -1.014 18.000 19.000 0.024 0.000 0.815 134 A HN 1.101 nan 8.150 nan 0.000 0.449 135 N N 0.330 119.041 118.700 0.019 0.000 2.461 135 N HA 0.202 4.942 4.740 -0.000 0.000 0.188 135 N C 0.629 176.153 175.510 0.023 0.000 1.134 135 N CA 0.694 53.755 53.050 0.018 0.000 0.878 135 N CB -0.407 38.088 38.487 0.014 0.000 0.972 135 N HN 0.408 nan 8.380 nan 0.000 0.456 136 A N 0.952 123.788 122.820 0.026 0.000 2.466 136 A HA 0.500 4.820 4.320 -0.000 0.000 0.238 136 A C 0.729 178.339 177.584 0.044 0.000 1.074 136 A CA -0.077 51.981 52.037 0.036 0.000 0.774 136 A CB -0.053 18.969 19.000 0.037 0.000 1.015 136 A HN 0.463 nan 8.150 nan 0.000 0.498 137 A N 1.187 124.043 122.820 0.059 0.000 2.555 137 A HA 0.342 4.662 4.320 -0.000 0.000 0.233 137 A C 1.599 179.238 177.584 0.093 0.000 1.060 137 A CA 0.503 52.586 52.037 0.077 0.000 0.759 137 A CB -0.249 18.808 19.000 0.096 0.000 0.995 137 A HN 1.972 nan 8.150 nan 0.000 0.506 138 S N 1.705 117.462 115.700 0.094 0.000 2.423 138 S HA -0.166 4.304 4.470 -0.000 0.000 0.231 138 S C 1.573 176.236 174.600 0.105 0.000 1.014 138 S CA 1.464 59.709 58.200 0.075 0.000 0.965 138 S CB -0.571 62.664 63.200 0.059 0.000 0.785 138 S HN 0.780 nan 8.310 nan 0.000 0.495 139 F N 2.570 122.541 119.950 0.035 0.000 2.171 139 F HA -0.031 4.496 4.527 -0.000 0.000 0.300 139 F C 2.191 178.067 175.800 0.126 0.000 1.090 139 F CA 1.133 59.186 58.000 0.088 0.000 1.293 139 F CB -0.314 38.741 39.000 0.091 0.000 1.013 139 F HN 0.064 nan 8.300 nan 0.000 0.486 140 V N 0.353 120.383 119.914 0.193 0.000 2.453 140 V HA -0.237 3.883 4.120 -0.000 0.000 0.247 140 V C 2.428 178.523 176.094 0.001 0.000 1.048 140 V CA 1.910 64.268 62.300 0.096 0.000 1.049 140 V CB -0.619 31.270 31.823 0.109 0.000 0.672 140 V HN 0.230 nan 8.190 nan 0.000 0.457 141 R N 0.066 120.561 120.500 -0.008 0.000 2.096 141 R HA -0.155 4.185 4.340 -0.000 0.000 0.235 141 R C 2.172 178.404 176.300 -0.113 0.000 1.127 141 R CA 1.536 57.613 56.100 -0.038 0.000 0.968 141 R CB -0.231 30.057 30.300 -0.019 0.000 0.861 141 R HN 0.611 nan 8.270 nan 0.000 0.440 142 E N -0.931 119.144 120.200 -0.208 0.000 2.418 142 E HA -0.128 4.222 4.350 -0.000 0.000 0.197 142 E C 0.485 176.717 176.600 -0.615 0.000 1.026 142 E CA 0.828 56.989 56.400 -0.399 0.000 0.862 142 E CB 0.146 29.537 29.700 -0.515 0.000 0.799 142 E HN 0.542 nan 8.360 nan 0.000 0.518 143 H N -1.250 117.659 119.070 -0.268 0.000 2.785 143 H HA 0.375 4.930 4.556 -0.000 0.000 0.268 143 H C -0.189 175.008 175.328 -0.219 0.000 1.153 143 H CA -0.193 55.694 56.048 -0.269 0.000 1.111 143 H CB 1.039 30.574 29.762 -0.377 0.000 1.633 143 H HN 0.032 nan 8.280 nan 0.000 0.576 144 A N -0.644 122.115 122.820 -0.101 0.000 2.269 144 A HA 0.255 4.575 4.320 -0.000 0.000 0.319 144 A C 0.218 177.745 177.584 -0.095 0.000 1.110 144 A CA -0.465 51.499 52.037 -0.123 0.000 0.847 144 A CB 0.572 19.546 19.000 -0.043 0.000 1.161 144 A HN 0.542 nan 8.150 nan 0.000 0.497 145 H N -0.175 118.905 119.070 0.018 0.000 2.428 145 H HA 0.255 4.811 4.556 -0.000 0.000 0.296 145 H C 1.137 176.476 175.328 0.019 0.000 1.062 145 H CA 1.095 57.154 56.048 0.018 0.000 1.350 145 H CB 0.361 30.142 29.762 0.033 0.000 1.403 145 H HN 0.812 nan 8.280 nan 0.000 0.533 146 G N -0.681 108.208 108.800 0.148 0.000 2.576 146 G HA2 0.505 4.465 3.960 -0.000 0.000 0.290 146 G HA3 0.505 4.465 3.960 -0.000 0.000 0.290 146 G C -1.755 173.193 174.900 0.080 0.000 1.442 146 G CA -0.773 44.388 45.100 0.102 0.000 0.792 146 G HN 0.056 nan 8.290 nan 0.000 0.491 147 I N 1.113 121.722 120.570 0.065 0.000 2.569 147 I HA 0.353 4.523 4.170 -0.000 0.000 0.290 147 I C 0.561 176.717 176.117 0.065 0.000 1.088 147 I CA -0.936 60.396 61.300 0.054 0.000 1.047 147 I CB 2.484 40.502 38.000 0.030 0.000 1.237 147 I HN 0.677 nan 8.210 nan 0.000 0.421 148 T N 1.704 116.302 114.554 0.072 0.000 2.898 148 T HA 0.275 4.625 4.350 -0.000 0.000 0.301 148 T C 1.154 175.888 174.700 0.057 0.000 1.049 148 T CA -0.543 61.605 62.100 0.081 0.000 1.095 148 T CB 1.484 70.410 68.868 0.096 0.000 0.976 148 T HN 0.506 nan 8.240 nan 0.000 0.539 149 R N 1.359 121.891 120.500 0.054 0.000 2.075 149 R HA 0.091 4.431 4.340 -0.000 0.000 0.232 149 R C 1.436 177.760 176.300 0.039 0.000 1.126 149 R CA 1.094 57.219 56.100 0.041 0.000 0.963 149 R CB -1.144 29.179 30.300 0.038 0.000 0.858 149 R HN 0.884 nan 8.270 nan 0.000 0.435 150 A N 1.943 124.791 122.820 0.048 0.000 2.386 150 A HA 0.150 4.470 4.320 -0.000 0.000 0.248 150 A C 0.110 177.718 177.584 0.040 0.000 1.082 150 A CA -0.244 51.819 52.037 0.043 0.000 0.789 150 A CB 0.368 19.398 19.000 0.051 0.000 1.025 150 A HN 0.213 nan 8.150 nan 0.000 0.490 151 Q N 0.468 120.287 119.800 0.032 0.000 2.312 151 Q HA 0.434 4.774 4.340 -0.000 0.000 0.236 151 Q C 0.679 176.696 176.000 0.028 0.000 0.965 151 Q CA -0.143 55.675 55.803 0.026 0.000 0.894 151 Q CB 0.643 29.393 28.738 0.019 0.000 1.225 151 Q HN 0.874 nan 8.270 nan 0.000 0.478 152 G N -0.597 108.216 108.800 0.023 0.000 2.414 152 G HA2 0.289 4.249 3.960 -0.000 0.000 0.236 152 G HA3 0.289 4.249 3.960 -0.000 0.000 0.236 152 G C 0.907 175.819 174.900 0.021 0.000 1.293 152 G CA 0.228 45.343 45.100 0.024 0.000 0.869 152 G HN 0.856 nan 8.290 nan 0.000 0.556 153 G N 0.870 109.686 108.800 0.027 0.000 2.212 153 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.266 153 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.266 153 G C 0.577 175.492 174.900 0.025 0.000 0.978 153 G CA 0.797 45.910 45.100 0.021 0.000 0.632 153 G HN 0.767 nan 8.290 nan 0.000 0.537 154 E N -0.831 119.386 120.200 0.028 0.000 2.968 154 E HA 0.453 4.803 4.350 -0.000 0.000 0.202 154 E C 1.273 177.893 176.600 0.033 0.000 0.979 154 E CA 0.292 56.708 56.400 0.026 0.000 1.192 154 E CB 0.618 30.330 29.700 0.021 0.000 1.059 154 E HN 1.278 nan 8.360 nan 0.000 0.470 155 G N 0.881 109.706 108.800 0.042 0.000 2.192 155 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.193 155 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.193 155 G C 1.135 176.081 174.900 0.075 0.000 0.999 155 G CA 0.070 45.201 45.100 0.052 0.000 0.659 155 G HN 0.366 nan 8.290 nan 0.000 0.503 156 A N 0.807 123.672 122.820 0.075 0.000 1.883 156 A HA 0.294 4.614 4.320 -0.000 0.000 0.217 156 A C 2.843 180.526 177.584 0.165 0.000 1.186 156 A CA 3.120 55.215 52.037 0.098 0.000 0.624 156 A CB -0.961 18.077 19.000 0.065 0.000 0.822 156 A HN 1.804 nan 8.150 nan 0.000 0.444 157 A N -0.300 122.618 122.820 0.162 0.000 1.902 157 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 157 A C 2.166 179.922 177.584 0.286 0.000 1.181 157 A CA 2.232 54.439 52.037 0.284 0.000 0.623 157 A CB -0.457 18.595 19.000 0.088 0.000 0.818 157 A HN 0.505 nan 8.150 nan 0.000 0.443 158 R N 0.434 121.028 120.500 0.156 0.000 2.105 158 R HA -0.150 4.190 4.340 -0.000 0.000 0.239 158 R C 1.988 178.376 176.300 0.147 0.000 1.135 158 R CA 2.199 58.375 56.100 0.126 0.000 0.967 158 R CB -0.587 29.759 30.300 0.077 0.000 0.861 158 R HN 0.701 nan 8.270 nan 0.000 0.442 159 E N -1.114 119.183 120.200 0.161 0.000 2.046 159 E HA -0.188 4.162 4.350 -0.000 0.000 0.190 159 E C 1.673 178.386 176.600 0.188 0.000 0.982 159 E CA 1.083 57.572 56.400 0.147 0.000 0.800 159 E CB -0.309 29.470 29.700 0.131 0.000 0.756 159 E HN 0.371 nan 8.360 nan 0.000 0.449 160 F N 1.318 121.320 119.950 0.088 0.000 2.091 160 F HA -0.304 4.223 4.527 -0.000 0.000 0.299 160 F C 2.262 178.114 175.800 0.086 0.000 1.103 160 F CA 1.617 59.667 58.000 0.084 0.000 1.228 160 F CB -0.582 38.489 39.000 0.118 0.000 0.984 160 F HN 0.184 nan 8.300 nan 0.000 0.477 161 C N 0.337 119.738 119.300 0.168 0.000 2.429 161 C HA -0.158 4.301 4.460 -0.000 0.000 0.277 161 C C 2.681 177.653 174.990 -0.030 0.000 1.262 161 C CA 1.382 60.428 59.018 0.046 0.000 1.733 161 C CB -1.187 26.643 27.740 0.151 0.000 2.010 161 C HN 0.522 nan 8.230 nan 0.000 0.483 162 E N 0.311 120.518 120.200 0.011 0.000 2.152 162 E HA -0.139 4.211 4.350 -0.000 0.000 0.192 162 E C 2.077 178.656 176.600 -0.034 0.000 0.983 162 E CA 0.499 56.893 56.400 -0.010 0.000 0.818 162 E CB -0.256 29.460 29.700 0.028 0.000 0.758 162 E HN 0.622 nan 8.360 nan 0.000 0.467 163 L N 1.078 122.280 121.223 -0.036 0.000 2.081 163 L HA -0.228 4.112 4.340 -0.000 0.000 0.212 163 L C 2.100 178.905 176.870 -0.108 0.000 1.080 163 L CA 1.323 56.129 54.840 -0.057 0.000 0.754 163 L CB -0.056 41.974 42.059 -0.047 0.000 0.893 163 L HN 0.150 nan 8.230 nan 0.000 0.433 164 I N -0.992 119.475 120.570 -0.171 0.000 2.400 164 I HA -0.254 3.916 4.170 -0.000 0.000 0.248 164 I C 2.301 178.354 176.117 -0.105 0.000 1.109 164 I CA 0.739 61.934 61.300 -0.174 0.000 1.425 164 I CB -0.164 37.681 38.000 -0.258 0.000 1.094 164 I HN 0.226 nan 8.210 nan 0.000 0.425 165 L N 0.120 121.291 121.223 -0.087 0.000 2.046 165 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 165 L C 2.787 179.619 176.870 -0.064 0.000 1.077 165 L CA 1.497 56.295 54.840 -0.070 0.000 0.747 165 L CB -0.590 41.424 42.059 -0.074 0.000 0.896 165 L HN 0.266 nan 8.230 nan 0.000 0.432 166 S N -0.030 115.635 115.700 -0.059 0.000 2.348 166 S HA -0.229 4.241 4.470 -0.000 0.000 0.221 166 S C 2.212 176.789 174.600 -0.038 0.000 1.033 166 S CA 1.328 59.503 58.200 -0.042 0.000 1.010 166 S CB -0.234 62.950 63.200 -0.027 0.000 0.891 166 S HN 0.410 nan 8.310 nan 0.000 0.442 167 A N 0.787 123.579 122.820 -0.046 0.000 1.948 167 A HA -0.160 4.160 4.320 -0.000 0.000 0.220 167 A C 2.080 179.641 177.584 -0.039 0.000 1.177 167 A CA 1.827 53.838 52.037 -0.043 0.000 0.636 167 A CB -0.675 18.291 19.000 -0.057 0.000 0.815 167 A HN 0.795 nan 8.150 nan 0.000 0.449 168 Q N -1.660 118.114 119.800 -0.043 0.000 2.360 168 Q HA 0.302 4.642 4.340 -0.000 0.000 0.202 168 Q C 0.887 176.869 176.000 -0.030 0.000 0.915 168 Q CA 0.223 56.005 55.803 -0.035 0.000 0.943 168 Q CB 0.223 28.939 28.738 -0.037 0.000 1.064 168 Q HN 0.860 nan 8.270 nan 0.000 0.511 169 G N 1.819 110.601 108.800 -0.030 0.000 2.246 169 G HA2 -0.315 3.645 3.960 -0.000 0.000 0.273 169 G HA3 -0.315 3.645 3.960 -0.000 0.000 0.273 169 G C 0.126 175.009 174.900 -0.030 0.000 1.055 169 G CA 0.689 45.774 45.100 -0.025 0.000 0.851 169 G HN 0.516 nan 8.290 nan 0.000 0.500 170 N N -1.155 117.521 118.700 -0.042 0.000 2.197 170 N HA 0.239 4.978 4.740 -0.000 0.000 0.201 170 N C 1.862 177.326 175.510 -0.077 0.000 1.148 170 N CA -0.184 52.838 53.050 -0.047 0.000 0.883 170 N CB 0.267 38.730 38.487 -0.041 0.000 1.012 170 N HN 0.230 nan 8.380 nan 0.000 0.507 171 L N 1.912 123.075 121.223 -0.100 0.000 2.012 171 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 171 L C 1.873 178.595 176.870 -0.247 0.000 1.073 171 L CA 1.912 56.632 54.840 -0.201 0.000 0.748 171 L CB -0.564 41.389 42.059 -0.177 0.000 0.891 171 L HN 0.045 nan 8.230 nan 0.000 0.431 172 E N -0.289 119.857 120.200 -0.090 0.000 2.048 172 E HA -0.270 4.080 4.350 -0.000 0.000 0.202 172 E C 2.223 178.823 176.600 0.000 0.000 1.021 172 E CA 1.985 58.386 56.400 0.001 0.000 0.825 172 E CB -0.580 29.135 29.700 0.025 0.000 0.756 172 E HN 0.598 nan 8.360 nan 0.000 0.454 173 A N 0.606 123.414 122.820 -0.021 0.000 1.958 173 A HA -0.256 4.064 4.320 -0.000 0.000 0.221 173 A C 2.332 179.905 177.584 -0.018 0.000 1.178 173 A CA 2.315 54.342 52.037 -0.017 0.000 0.642 173 A CB -0.949 18.036 19.000 -0.025 0.000 0.816 173 A HN 0.340 nan 8.150 nan 0.000 0.453 174 A N -1.293 121.498 122.820 -0.048 0.000 1.929 174 A HA -0.114 4.206 4.320 -0.000 0.000 0.216 174 A C 1.917 179.576 177.584 0.126 0.000 1.176 174 A CA 1.543 53.570 52.037 -0.016 0.000 0.628 174 A CB -0.829 18.119 19.000 -0.087 0.000 0.816 174 A HN 0.762 nan 8.150 nan 0.000 0.444 175 H N -0.931 118.217 119.070 0.130 0.000 2.395 175 H HA -0.028 4.528 4.556 -0.000 0.000 0.299 175 H C 2.525 177.946 175.328 0.155 0.000 1.070 175 H CA 0.804 56.968 56.048 0.195 0.000 1.356 175 H CB 0.181 30.010 29.762 0.112 0.000 1.401 175 H HN 0.476 nan 8.280 nan 0.000 0.524 176 S N 0.352 116.154 115.700 0.170 0.000 2.374 176 S HA -0.194 4.276 4.470 -0.000 0.000 0.227 176 S C 2.432 177.015 174.600 -0.027 0.000 1.037 176 S CA 1.238 59.477 58.200 0.066 0.000 1.024 176 S CB -0.389 62.826 63.200 0.025 0.000 0.861 176 S HN 0.179 nan 8.310 nan 0.000 0.456 177 V N 0.158 119.984 119.914 -0.146 0.000 2.357 177 V HA -0.271 3.849 4.120 -0.000 0.000 0.257 177 V C 1.590 177.431 176.094 -0.422 0.000 1.082 177 V CA 1.931 63.997 62.300 -0.390 0.000 1.078 177 V CB -1.004 30.380 31.823 -0.731 0.000 0.663 177 V HN 0.596 nan 8.190 nan 0.000 0.455 178 Y N -1.259 119.066 120.300 0.043 0.000 2.485 178 Y HA 0.541 5.091 4.550 -0.000 0.000 0.260 178 Y C 0.627 176.536 175.900 0.016 0.000 1.173 178 Y CA -0.323 57.794 58.100 0.029 0.000 1.252 178 Y CB -0.075 38.405 38.460 0.033 0.000 1.123 178 Y HN 0.185 nan 8.280 nan 0.000 0.524 179 L N 0.000 121.283 121.223 0.100 0.000 2.949 179 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 179 L CA 0.000 54.879 54.840 0.064 0.000 0.813 179 L CB 0.000 42.096 42.059 0.062 0.000 0.961 179 L HN 0.000 nan 8.230 nan 0.000 0.502