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 1u74_1_C DATA FIRST_RESID 0 DATA SEQUENCE ITTPLVHVAS VEKGRSYEDF QKVYNAIALK LREDDEYDNY IGYGPVLVRL DATA SEQUENCE AWHISGTWDK HDNTGGSYGG TYRFKKEFND PSNAGLQNGF KFLEPIHKEF DATA SEQUENCE PWISSGDLFS LGGVTAVQEM QGPKIPWRCG RVDTPEDTTP DNGRLPDADK DATA SEQUENCE DAGYVRTFFQ RLNMNDREVV ALMGAHALGK THLKNSGYEG PWGAANNVFT DATA SEQUENCE NEFYLNLLNE DWKLEKNDAN NEQWDSKSGY MMLPTDYSLI QDPKYLSIVK DATA SEQUENCE EYANDQDKFF KDFSKAFEKL LENGITFPKD APSPFIFKTL EEQGL 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 0 I HA 0.000 nan 4.170 nan 0.000 0.288 0 I C 0.000 176.107 176.117 -0.017 0.000 1.063 0 I CA 0.000 61.291 61.300 -0.016 0.000 1.566 0 I CB 0.000 37.992 38.000 -0.013 0.000 1.214 1 T N -0.602 113.941 114.554 -0.017 0.000 2.655 1 T HA 0.313 4.663 4.350 0.001 0.000 0.242 1 T C -1.949 172.739 174.700 -0.019 0.000 2.144 1 T CA 0.239 62.328 62.100 -0.018 0.000 0.923 1 T CB 1.185 70.040 68.868 -0.021 0.000 2.308 1 T HN 0.916 nan 8.240 nan 0.000 0.359 2 T N 2.068 116.608 114.554 -0.023 0.000 3.097 2 T HA 0.690 5.041 4.350 0.001 0.000 0.332 2 T C -2.532 172.146 174.700 -0.037 0.000 1.269 2 T CA -0.709 61.375 62.100 -0.028 0.000 1.076 2 T CB 1.563 70.416 68.868 -0.024 0.000 1.209 2 T HN 0.703 nan 8.240 nan 0.000 0.474 3 P HA 0.549 nan 4.420 nan 0.000 0.333 3 P C -1.231 176.014 177.300 -0.092 0.000 1.315 3 P CA -0.576 62.488 63.100 -0.059 0.000 0.746 3 P CB 0.792 32.456 31.700 -0.059 0.000 1.575 4 L N 0.071 121.210 121.223 -0.140 0.000 2.620 4 L HA 0.252 4.593 4.340 0.001 0.000 0.261 4 L C -0.993 175.658 176.870 -0.366 0.000 0.978 4 L CA -0.561 54.119 54.840 -0.267 0.000 0.897 4 L CB 1.629 43.556 42.059 -0.220 0.000 1.207 4 L HN 0.072 nan 8.230 nan 0.000 0.425 5 V N 2.553 122.243 119.914 -0.374 0.000 2.384 5 V HA 0.445 4.565 4.120 0.001 0.000 0.287 5 V C -0.255 175.575 176.094 -0.439 0.000 1.020 5 V CA -0.717 61.389 62.300 -0.322 0.000 0.850 5 V CB 1.597 33.317 31.823 -0.171 0.000 0.987 5 V HN 0.501 nan 8.190 nan 0.000 0.436 6 H N 3.305 122.152 119.070 -0.372 0.000 2.691 6 H HA 0.407 4.963 4.556 0.001 0.000 0.281 6 H C -0.392 174.573 175.328 -0.605 0.000 1.121 6 H CA -0.353 55.234 56.048 -0.769 0.000 1.254 6 H CB 1.792 30.826 29.762 -1.213 0.000 1.390 6 H HN 0.456 nan 8.280 nan 0.000 0.491 7 V N 2.872 122.662 119.914 -0.207 0.000 2.432 7 V HA 0.416 4.536 4.120 0.001 0.000 0.275 7 V C 0.286 176.414 176.094 0.057 0.000 1.043 7 V CA -0.661 61.582 62.300 -0.095 0.000 0.925 7 V CB 0.691 32.493 31.823 -0.035 0.000 0.985 7 V HN 0.866 nan 8.190 nan 0.000 0.466 8 A N 5.204 127.988 122.820 -0.061 0.000 2.444 8 A HA 0.503 4.823 4.320 0.001 0.000 0.273 8 A C 0.366 177.996 177.584 0.078 0.000 1.136 8 A CA 0.261 52.305 52.037 0.012 0.000 0.799 8 A CB 0.324 19.194 19.000 -0.216 0.000 1.081 8 A HN 0.888 nan 8.150 nan 0.000 0.509 9 S N 2.869 118.633 115.700 0.107 0.000 2.566 9 S HA 0.437 4.907 4.470 0.001 0.000 0.324 9 S C -0.209 174.465 174.600 0.124 0.000 1.081 9 S CA -0.562 57.702 58.200 0.106 0.000 1.105 9 S CB 0.316 63.578 63.200 0.104 0.000 0.981 9 S HN 0.636 nan 8.310 nan 0.000 0.464 10 V N 5.193 125.195 119.914 0.146 0.000 2.599 10 V HA 0.059 4.180 4.120 0.001 0.000 0.300 10 V C 0.502 176.733 176.094 0.228 0.000 1.034 10 V CA -0.118 62.311 62.300 0.216 0.000 1.115 10 V CB 0.001 31.961 31.823 0.229 0.000 0.934 10 V HN 0.802 nan 8.190 nan 0.000 0.485 11 E N 4.240 124.632 120.200 0.321 0.000 2.558 11 E HA 0.012 4.363 4.350 0.001 0.000 0.255 11 E C 0.217 176.912 176.600 0.159 0.000 0.968 11 E CA -0.021 56.546 56.400 0.278 0.000 0.939 11 E CB 0.146 30.115 29.700 0.449 0.000 0.921 11 E HN 0.303 nan 8.360 nan 0.000 0.477 12 K N 2.494 122.954 120.400 0.099 0.000 2.365 12 K HA -0.087 4.234 4.320 0.001 0.000 0.268 12 K C 0.804 177.385 176.600 -0.032 0.000 1.173 12 K CA 1.123 57.433 56.287 0.038 0.000 1.204 12 K CB -0.595 31.924 32.500 0.033 0.000 0.832 12 K HN 0.904 nan 8.250 nan 0.000 0.481 13 G N 3.220 112.012 108.800 -0.013 0.000 2.198 13 G HA2 -0.267 3.693 3.960 0.001 0.000 0.257 13 G HA3 -0.267 3.693 3.960 0.001 0.000 0.257 13 G C -0.086 174.744 174.900 -0.117 0.000 1.042 13 G CA -0.022 45.048 45.100 -0.050 0.000 0.791 13 G HN 0.459 nan 8.290 nan 0.000 0.502 14 R N -0.078 120.368 120.500 -0.091 0.000 2.668 14 R HA 0.836 5.176 4.340 0.001 0.000 0.279 14 R C 0.441 176.779 176.300 0.063 0.000 0.976 14 R CA 0.171 56.149 56.100 -0.204 0.000 0.978 14 R CB 1.741 31.785 30.300 -0.427 0.000 1.133 14 R HN 0.693 nan 8.270 nan 0.000 0.484 15 S N -0.352 115.361 115.700 0.021 0.000 2.840 15 S HA 0.200 4.670 4.470 0.001 0.000 0.307 15 S C 0.794 175.475 174.600 0.136 0.000 1.180 15 S CA -0.791 57.524 58.200 0.192 0.000 0.846 15 S CB 0.571 63.839 63.200 0.112 0.000 1.233 15 S HN 0.691 nan 8.310 nan 0.000 0.548 16 Y N 1.785 121.969 120.300 -0.193 0.000 2.062 16 Y HA -0.279 4.271 4.550 0.001 0.000 0.276 16 Y C 2.079 177.906 175.900 -0.120 0.000 1.189 16 Y CA 2.755 60.537 58.100 -0.530 0.000 1.130 16 Y CB -0.640 37.593 38.460 -0.379 0.000 0.959 16 Y HN 0.797 nan 8.280 nan 0.000 0.499 17 E N 0.342 120.493 120.200 -0.081 0.000 2.160 17 E HA -0.205 4.146 4.350 0.001 0.000 0.195 17 E C 1.851 178.358 176.600 -0.154 0.000 0.991 17 E CA 1.601 57.931 56.400 -0.116 0.000 0.810 17 E CB -0.296 29.422 29.700 0.031 0.000 0.742 17 E HN 0.620 nan 8.360 nan 0.000 0.466 18 D N -0.552 119.740 120.400 -0.180 0.000 2.178 18 D HA -0.092 4.548 4.640 0.001 0.000 0.202 18 D C 1.405 177.564 176.300 -0.235 0.000 0.974 18 D CA 0.854 54.707 54.000 -0.246 0.000 0.841 18 D CB -0.043 40.418 40.800 -0.564 0.000 0.953 18 D HN 0.248 nan 8.370 nan 0.000 0.478 19 F N 0.560 120.465 119.950 -0.075 0.000 2.569 19 F HA -0.026 4.501 4.527 0.001 0.000 0.295 19 F C 2.541 178.005 175.800 -0.559 0.000 1.115 19 F CA 0.084 57.975 58.000 -0.181 0.000 1.450 19 F CB 0.159 39.224 39.000 0.109 0.000 1.107 19 F HN -0.186 nan 8.300 nan 0.000 0.563 20 Q N 1.175 120.768 119.800 -0.345 0.000 2.230 20 Q HA -0.114 4.227 4.340 0.001 0.000 0.202 20 Q C 1.812 177.636 176.000 -0.293 0.000 0.963 20 Q CA 1.507 57.038 55.803 -0.454 0.000 0.866 20 Q CB -0.147 28.333 28.738 -0.430 0.000 0.931 20 Q HN 0.193 nan 8.270 nan 0.000 0.452 21 K N -0.707 119.559 120.400 -0.222 0.000 2.062 21 K HA -0.044 4.277 4.320 0.001 0.000 0.205 21 K C 1.924 178.375 176.600 -0.249 0.000 1.051 21 K CA 1.407 57.633 56.287 -0.101 0.000 0.941 21 K CB -0.001 32.545 32.500 0.077 0.000 0.719 21 K HN 0.126 nan 8.250 nan 0.000 0.440 22 V N 0.690 120.196 119.914 -0.679 0.000 2.427 22 V HA -0.251 3.869 4.120 0.001 0.000 0.248 22 V C 2.132 177.943 176.094 -0.471 0.000 1.051 22 V CA 1.534 63.269 62.300 -0.942 0.000 1.048 22 V CB -0.727 30.467 31.823 -1.049 0.000 0.666 22 V HN 0.242 nan 8.190 nan 0.000 0.456 23 Y N 2.308 122.243 120.300 -0.608 0.000 2.114 23 Y HA -0.238 4.312 4.550 0.001 0.000 0.284 23 Y C 2.533 178.251 175.900 -0.305 0.000 1.143 23 Y CA 2.063 59.836 58.100 -0.546 0.000 1.135 23 Y CB -0.451 37.529 38.460 -0.800 0.000 0.980 23 Y HN 0.254 nan 8.280 nan 0.000 0.499 24 N N 0.510 119.247 118.700 0.061 0.000 2.223 24 N HA -0.171 4.570 4.740 0.001 0.000 0.185 24 N C 1.918 177.415 175.510 -0.022 0.000 1.016 24 N CA 1.394 54.485 53.050 0.068 0.000 0.863 24 N CB -0.676 37.857 38.487 0.076 0.000 0.983 24 N HN 0.555 nan 8.380 nan 0.000 0.429 25 A N 0.870 123.667 122.820 -0.037 0.000 1.929 25 A HA 0.010 4.330 4.320 0.001 0.000 0.216 25 A C 2.311 179.826 177.584 -0.115 0.000 1.176 25 A CA 0.672 52.694 52.037 -0.025 0.000 0.628 25 A CB -0.417 18.654 19.000 0.119 0.000 0.816 25 A HN 0.176 nan 8.150 nan 0.000 0.444 26 I N -0.379 120.094 120.570 -0.162 0.000 2.233 26 I HA -0.201 3.969 4.170 0.001 0.000 0.243 26 I C 2.945 179.024 176.117 -0.063 0.000 1.093 26 I CA 1.005 62.228 61.300 -0.129 0.000 1.380 26 I CB -0.338 37.553 38.000 -0.183 0.000 1.067 26 I HN 0.320 nan 8.210 nan 0.000 0.413 27 A N 0.552 123.248 122.820 -0.206 0.000 1.972 27 A HA -0.157 4.164 4.320 0.001 0.000 0.219 27 A C 2.307 179.870 177.584 -0.035 0.000 1.169 27 A CA 1.268 53.198 52.037 -0.177 0.000 0.635 27 A CB -0.569 18.245 19.000 -0.311 0.000 0.810 27 A HN 0.386 nan 8.150 nan 0.000 0.446 28 L N -0.718 120.491 121.223 -0.024 0.000 2.209 28 L HA 0.024 4.364 4.340 0.001 0.000 0.207 28 L C 2.146 179.027 176.870 0.018 0.000 1.094 28 L CA 1.759 56.603 54.840 0.006 0.000 0.790 28 L CB -0.655 41.404 42.059 -0.001 0.000 0.932 28 L HN 0.461 nan 8.230 nan 0.000 0.447 29 K N -0.304 120.086 120.400 -0.016 0.000 2.365 29 K HA -0.106 4.214 4.320 0.001 0.000 0.199 29 K C 2.055 178.786 176.600 0.218 0.000 1.045 29 K CA 0.503 56.763 56.287 -0.045 0.000 0.962 29 K CB 0.214 32.468 32.500 -0.411 0.000 0.759 29 K HN 0.307 nan 8.250 nan 0.000 0.469 30 L N 0.178 121.571 121.223 0.282 0.000 2.156 30 L HA -0.090 4.250 4.340 0.001 0.000 0.208 30 L C 2.352 179.334 176.870 0.187 0.000 1.095 30 L CA 0.897 55.900 54.840 0.271 0.000 0.770 30 L CB -0.092 42.043 42.059 0.127 0.000 0.914 30 L HN 0.162 nan 8.230 nan 0.000 0.439 31 R N -0.732 119.847 120.500 0.132 0.000 2.127 31 R HA -0.043 4.297 4.340 0.001 0.000 0.217 31 R C 1.917 178.287 176.300 0.118 0.000 1.074 31 R CA 0.550 56.716 56.100 0.110 0.000 0.991 31 R CB 0.124 30.470 30.300 0.077 0.000 0.895 31 R HN 0.361 nan 8.270 nan 0.000 0.450 32 E N 0.712 120.978 120.200 0.110 0.000 2.086 32 E HA -0.078 4.273 4.350 0.001 0.000 0.190 32 E C -0.006 176.673 176.600 0.132 0.000 0.975 32 E CA 0.822 57.280 56.400 0.096 0.000 0.813 32 E CB 0.120 29.850 29.700 0.051 0.000 0.768 32 E HN 0.176 nan 8.360 nan 0.000 0.457 33 D N 1.776 122.291 120.400 0.192 0.000 3.134 33 D HA -0.028 4.613 4.640 0.001 0.000 0.248 33 D C 0.345 176.820 176.300 0.292 0.000 1.273 33 D CA 0.084 54.245 54.000 0.269 0.000 0.904 33 D CB -0.085 40.955 40.800 0.400 0.000 1.089 33 D HN 0.151 nan 8.370 nan 0.000 0.478 34 D N -0.613 119.905 120.400 0.196 0.000 2.363 34 D HA -0.125 4.515 4.640 0.001 0.000 0.226 34 D C 1.053 177.372 176.300 0.033 0.000 1.020 34 D CA 0.399 54.505 54.000 0.176 0.000 0.892 34 D CB 0.111 41.041 40.800 0.216 0.000 0.900 34 D HN 0.307 nan 8.370 nan 0.000 0.531 35 E N -0.346 119.779 120.200 -0.126 0.000 2.158 35 E HA -0.132 4.218 4.350 0.001 0.000 0.191 35 E C 0.264 176.600 176.600 -0.440 0.000 0.982 35 E CA -0.083 55.975 56.400 -0.571 0.000 0.823 35 E CB -0.319 29.172 29.700 -0.348 0.000 0.766 35 E HN 0.427 nan 8.360 nan 0.000 0.468 36 Y N 2.792 122.891 120.300 -0.335 0.000 2.969 36 Y HA -0.202 4.349 4.550 0.001 0.000 0.339 36 Y C 0.352 176.064 175.900 -0.312 0.000 1.272 36 Y CA 0.651 58.507 58.100 -0.408 0.000 1.577 36 Y CB 0.205 38.145 38.460 -0.867 0.000 1.234 36 Y HN 0.025 nan 8.280 nan 0.000 0.590 37 D N 5.098 124.928 120.400 -0.950 0.000 2.737 37 D HA -0.313 4.328 4.640 0.001 0.000 0.238 37 D C -0.488 175.648 176.300 -0.273 0.000 1.157 37 D CA 1.431 55.028 54.000 -0.672 0.000 0.694 37 D CB -1.341 38.986 40.800 -0.789 0.000 1.021 37 D HN 0.814 nan 8.370 nan 0.000 0.420 38 N N 0.493 119.070 118.700 -0.206 0.000 2.725 38 N HA -0.296 4.445 4.740 0.001 0.000 0.251 38 N C -0.187 175.410 175.510 0.146 0.000 1.031 38 N CA 1.363 54.400 53.050 -0.022 0.000 0.720 38 N CB -1.437 37.061 38.487 0.019 0.000 0.930 38 N HN 0.671 nan 8.380 nan 0.000 0.543 39 Y N -3.219 117.056 120.300 -0.041 0.000 4.032 39 Y HA -0.272 4.279 4.550 0.001 0.000 0.230 39 Y C 1.509 177.413 175.900 0.006 0.000 1.202 39 Y CA 0.742 58.841 58.100 -0.002 0.000 1.878 39 Y CB -2.068 36.401 38.460 0.014 0.000 1.586 39 Y HN 0.438 nan 8.280 nan 0.000 0.673 40 I N -0.544 120.070 120.570 0.074 0.000 3.030 40 I HA 0.167 4.337 4.170 0.001 0.000 0.270 40 I C 1.727 177.897 176.117 0.087 0.000 1.211 40 I CA 0.962 62.305 61.300 0.071 0.000 1.479 40 I CB -0.132 37.888 38.000 0.034 0.000 1.105 40 I HN 0.577 nan 8.210 nan 0.000 0.447 41 G N 0.380 109.229 108.800 0.081 0.000 2.760 41 G HA2 -0.309 3.652 3.960 0.001 0.000 0.246 41 G HA3 -0.309 3.652 3.960 0.001 0.000 0.246 41 G C -0.250 174.726 174.900 0.127 0.000 1.359 41 G CA -0.265 44.906 45.100 0.117 0.000 0.861 41 G HN 0.169 nan 8.290 nan 0.000 0.541 42 Y N 1.654 121.939 120.300 -0.024 0.000 2.466 42 Y HA 0.296 4.846 4.550 0.001 0.000 0.272 42 Y C 2.664 178.389 175.900 -0.293 0.000 1.169 42 Y CA 1.159 59.081 58.100 -0.298 0.000 1.285 42 Y CB 0.292 38.207 38.460 -0.908 0.000 1.078 42 Y HN 0.784 nan 8.280 nan 0.000 0.523 43 G N 1.685 110.478 108.800 -0.012 0.000 2.511 43 G HA2 -0.241 3.719 3.960 0.001 0.000 0.216 43 G HA3 -0.241 3.719 3.960 0.001 0.000 0.216 43 G C -0.569 174.334 174.900 0.004 0.000 1.218 43 G CA 0.905 45.986 45.100 -0.031 0.000 0.788 43 G HN 0.248 nan 8.290 nan 0.000 0.560 44 P HA -0.090 nan 4.420 nan 0.000 0.216 44 P C 2.107 179.467 177.300 0.099 0.000 1.153 44 P CA 0.932 64.087 63.100 0.091 0.000 0.858 44 P CB -0.139 31.639 31.700 0.130 0.000 0.789 45 V N -0.921 119.051 119.914 0.097 0.000 2.626 45 V HA -0.170 3.951 4.120 0.001 0.000 0.252 45 V C 2.001 178.099 176.094 0.007 0.000 1.067 45 V CA 1.520 63.863 62.300 0.073 0.000 1.081 45 V CB -0.937 30.954 31.823 0.113 0.000 0.686 45 V HN 0.019 nan 8.190 nan 0.000 0.468 46 L N -0.354 120.851 121.223 -0.030 0.000 2.131 46 L HA -0.042 4.299 4.340 0.001 0.000 0.206 46 L C 2.598 179.507 176.870 0.064 0.000 1.087 46 L CA 1.556 56.373 54.840 -0.039 0.000 0.767 46 L CB -0.493 41.493 42.059 -0.123 0.000 0.917 46 L HN 0.429 nan 8.230 nan 0.000 0.441 47 V N -1.056 118.919 119.914 0.102 0.000 2.667 47 V HA -0.197 3.923 4.120 0.001 0.000 0.252 47 V C 2.521 178.802 176.094 0.312 0.000 1.065 47 V CA 1.448 63.883 62.300 0.225 0.000 1.083 47 V CB -0.472 31.408 31.823 0.095 0.000 0.692 47 V HN 0.424 nan 8.190 nan 0.000 0.468 48 R N -0.672 119.952 120.500 0.206 0.000 2.090 48 R HA -0.063 4.277 4.340 0.001 0.000 0.228 48 R C 2.252 178.589 176.300 0.061 0.000 1.110 48 R CA 1.841 58.076 56.100 0.224 0.000 0.973 48 R CB -0.355 30.000 30.300 0.092 0.000 0.869 48 R HN 0.572 nan 8.270 nan 0.000 0.440 49 L N 0.766 121.964 121.223 -0.043 0.000 2.046 49 L HA -0.042 4.298 4.340 0.001 0.000 0.208 49 L C 2.212 179.027 176.870 -0.092 0.000 1.077 49 L CA 2.144 56.860 54.840 -0.206 0.000 0.747 49 L CB -0.682 41.223 42.059 -0.257 0.000 0.896 49 L HN 0.187 nan 8.230 nan 0.000 0.432 50 A N -0.571 122.310 122.820 0.101 0.000 1.972 50 A HA -0.254 4.067 4.320 0.001 0.000 0.219 50 A C 2.246 179.958 177.584 0.213 0.000 1.169 50 A CA 1.593 53.732 52.037 0.170 0.000 0.635 50 A CB -1.291 17.870 19.000 0.268 0.000 0.810 50 A HN 0.830 nan 8.150 nan 0.000 0.446 51 W N -0.192 121.215 121.300 0.179 0.000 2.409 51 W HA -0.127 4.533 4.660 0.001 0.000 0.299 51 W C 1.662 178.328 176.519 0.246 0.000 1.203 51 W CA 1.518 59.003 57.345 0.233 0.000 1.298 51 W CB -0.585 29.084 29.460 0.349 0.000 1.127 51 W HN 0.569 nan 8.180 nan 0.000 0.528 52 H N 1.117 119.919 119.070 -0.446 0.000 2.462 52 H HA -0.103 4.454 4.556 0.001 0.000 0.292 52 H C 2.224 177.354 175.328 -0.331 0.000 1.049 52 H CA 1.701 57.398 56.048 -0.586 0.000 1.334 52 H CB 0.170 29.683 29.762 -0.415 0.000 1.404 52 H HN 0.303 nan 8.280 nan 0.000 0.544 53 I N -1.740 118.768 120.570 -0.103 0.000 2.761 53 I HA -0.023 4.147 4.170 0.001 0.000 0.261 53 I C 1.859 177.986 176.117 0.016 0.000 1.198 53 I CA 0.855 62.140 61.300 -0.025 0.000 1.482 53 I CB 0.190 38.197 38.000 0.011 0.000 1.100 53 I HN -0.090 nan 8.210 nan 0.000 0.445 54 S N 1.285 116.977 115.700 -0.012 0.000 2.456 54 S HA 0.190 4.660 4.470 0.001 0.000 0.224 54 S C 2.016 176.627 174.600 0.019 0.000 1.035 54 S CA 0.609 58.816 58.200 0.011 0.000 0.940 54 S CB -0.277 62.936 63.200 0.022 0.000 0.799 54 S HN 0.645 nan 8.310 nan 0.000 0.508 55 G N 2.114 110.827 108.800 -0.146 0.000 2.535 55 G HA2 -0.163 3.797 3.960 0.001 0.000 0.218 55 G HA3 -0.163 3.797 3.960 0.001 0.000 0.218 55 G C 1.358 176.208 174.900 -0.084 0.000 1.122 55 G CA 1.458 46.400 45.100 -0.263 0.000 0.769 55 G HN 0.615 nan 8.290 nan 0.000 0.549 56 T N -3.711 110.825 114.554 -0.030 0.000 3.148 56 T HA 0.011 4.361 4.350 0.001 0.000 0.253 56 T C 0.839 175.626 174.700 0.146 0.000 1.134 56 T CA -0.552 61.576 62.100 0.046 0.000 1.051 56 T CB -0.054 68.846 68.868 0.054 0.000 0.959 56 T HN 0.225 nan 8.240 nan 0.000 0.525 57 W N 2.480 123.755 121.300 -0.042 0.000 2.137 57 W HA 0.464 5.125 4.660 0.001 0.000 0.344 57 W C -0.610 175.857 176.519 -0.087 0.000 1.286 57 W CA -0.366 56.954 57.345 -0.041 0.000 1.240 57 W CB 0.511 29.950 29.460 -0.034 0.000 1.141 57 W HN 0.005 nan 8.180 nan 0.000 0.579 58 D N 4.193 124.235 120.400 -0.598 0.000 2.602 58 D HA 0.042 4.683 4.640 0.001 0.000 0.245 58 D C 0.920 176.452 176.300 -1.279 0.000 1.325 58 D CA -0.343 53.222 54.000 -0.726 0.000 0.952 58 D CB 1.340 41.941 40.800 -0.332 0.000 1.317 58 D HN 0.511 nan 8.370 nan 0.000 0.577 59 K N 3.528 122.971 120.400 -1.596 0.000 2.280 59 K HA -0.157 4.164 4.320 0.001 0.000 0.202 59 K C 0.786 176.989 176.600 -0.662 0.000 1.047 59 K CA 0.964 56.384 56.287 -1.445 0.000 0.942 59 K CB -0.165 31.645 32.500 -1.151 0.000 0.739 59 K HN 0.446 nan 8.250 nan 0.000 0.457 60 H N 2.305 121.127 119.070 -0.413 0.000 2.352 60 H HA -0.111 4.446 4.556 0.001 0.000 0.299 60 H C 0.888 176.107 175.328 -0.182 0.000 1.097 60 H CA 1.964 57.870 56.048 -0.237 0.000 1.311 60 H CB -0.058 29.590 29.762 -0.190 0.000 1.377 60 H HN 0.657 nan 8.280 nan 0.000 0.504 61 D N -2.033 118.319 120.400 -0.080 0.000 2.500 61 D HA -0.006 4.635 4.640 0.001 0.000 0.217 61 D C 0.316 176.577 176.300 -0.065 0.000 1.159 61 D CA -0.237 53.728 54.000 -0.058 0.000 0.828 61 D CB -0.437 40.344 40.800 -0.031 0.000 1.039 61 D HN 0.072 nan 8.370 nan 0.000 0.512 62 N N 0.233 118.854 118.700 -0.130 0.000 2.708 62 N HA -0.196 4.544 4.740 0.001 0.000 0.249 62 N C -0.873 174.759 175.510 0.204 0.000 1.097 62 N CA 1.183 54.270 53.050 0.061 0.000 0.710 62 N CB -1.209 37.370 38.487 0.153 0.000 1.032 62 N HN 0.441 nan 8.380 nan 0.000 0.551 63 T N -0.784 113.823 114.554 0.090 0.000 2.907 63 T HA 0.610 4.960 4.350 0.001 0.000 0.284 63 T C 0.745 175.594 174.700 0.249 0.000 1.004 63 T CA 1.069 63.279 62.100 0.184 0.000 1.063 63 T CB 1.305 70.232 68.868 0.097 0.000 0.992 63 T HN 0.809 nan 8.240 nan 0.000 0.483 64 G N 1.718 110.678 108.800 0.268 0.000 2.568 64 G HA2 0.400 4.361 3.960 0.001 0.000 0.222 64 G HA3 0.400 4.361 3.960 0.001 0.000 0.222 64 G C 0.415 175.489 174.900 0.290 0.000 1.321 64 G CA -0.063 45.186 45.100 0.249 0.000 0.893 64 G HN 2.405 nan 8.290 nan 0.000 0.569 65 G N -2.617 106.320 108.800 0.228 0.000 2.710 65 G HA2 0.338 4.298 3.960 0.001 0.000 0.668 65 G HA3 0.338 4.298 3.960 0.001 0.000 0.668 65 G C 1.258 176.198 174.900 0.067 0.000 1.320 65 G CA 1.197 46.353 45.100 0.093 0.000 0.860 65 G HN 2.473 nan 8.290 nan 0.000 0.538 66 S N -1.170 114.537 115.700 0.011 0.000 2.406 66 S HA -0.110 4.360 4.470 0.001 0.000 0.228 66 S C 1.939 176.574 174.600 0.059 0.000 1.020 66 S CA 1.967 60.199 58.200 0.053 0.000 0.965 66 S CB -0.476 62.735 63.200 0.018 0.000 0.798 66 S HN 1.456 nan 8.310 nan 0.000 0.488 67 Y N 3.093 123.318 120.300 -0.125 0.000 1.967 67 Y HA -0.272 4.278 4.550 0.001 0.000 0.255 67 Y C 2.562 178.395 175.900 -0.112 0.000 1.197 67 Y CA 1.869 59.859 58.100 -0.183 0.000 1.088 67 Y CB -1.183 37.044 38.460 -0.389 0.000 0.917 67 Y HN 0.330 nan 8.280 nan 0.000 0.497 68 G N -1.443 107.366 108.800 0.015 0.000 2.559 68 G HA2 0.036 3.996 3.960 0.001 0.000 0.216 68 G HA3 0.036 3.996 3.960 0.001 0.000 0.216 68 G C 1.336 176.270 174.900 0.057 0.000 1.126 68 G CA 0.622 45.738 45.100 0.028 0.000 0.778 68 G HN 1.152 nan 8.290 nan 0.000 0.543 69 G N 0.242 109.098 108.800 0.093 0.000 2.341 69 G HA2 -0.308 3.652 3.960 0.001 0.000 0.292 69 G HA3 -0.308 3.652 3.960 0.001 0.000 0.292 69 G C 1.064 176.110 174.900 0.243 0.000 1.021 69 G CA 1.291 46.506 45.100 0.191 0.000 0.905 69 G HN 1.072 nan 8.290 nan 0.000 0.508 70 T N -3.062 111.651 114.554 0.264 0.000 3.227 70 T HA 0.012 4.362 4.350 0.001 0.000 0.257 70 T C 1.633 176.499 174.700 0.277 0.000 1.162 70 T CA 1.131 63.417 62.100 0.310 0.000 1.051 70 T CB -0.076 69.039 68.868 0.412 0.000 0.953 70 T HN 0.635 nan 8.240 nan 0.000 0.535 71 Y N 3.024 123.425 120.300 0.167 0.000 2.439 71 Y HA 0.009 4.560 4.550 0.001 0.000 0.292 71 Y C 2.406 178.325 175.900 0.031 0.000 1.130 71 Y CA 0.504 58.655 58.100 0.085 0.000 1.254 71 Y CB -0.178 38.239 38.460 -0.071 0.000 1.000 71 Y HN 0.237 nan 8.280 nan 0.000 0.554 72 R N -0.583 119.854 120.500 -0.105 0.000 2.237 72 R HA -0.064 4.276 4.340 0.001 0.000 0.219 72 R C -0.265 175.714 176.300 -0.535 0.000 1.080 72 R CA 0.430 56.318 56.100 -0.354 0.000 0.995 72 R CB -0.981 29.228 30.300 -0.152 0.000 0.875 72 R HN 0.271 nan 8.270 nan 0.000 0.462 73 F N 1.655 121.526 119.950 -0.131 0.000 2.384 73 F HA 0.252 4.779 4.527 0.001 0.000 0.338 73 F C 1.311 177.020 175.800 -0.151 0.000 1.103 73 F CA -1.266 56.660 58.000 -0.124 0.000 1.157 73 F CB 1.170 40.153 39.000 -0.028 0.000 1.167 73 F HN -0.316 nan 8.300 nan 0.000 0.529 74 K N 1.727 122.167 120.400 0.067 0.000 2.113 74 K HA -0.209 4.111 4.320 0.001 0.000 0.208 74 K C 1.816 178.468 176.600 0.086 0.000 1.047 74 K CA 1.288 57.593 56.287 0.030 0.000 0.928 74 K CB -0.264 32.237 32.500 0.001 0.000 0.716 74 K HN 0.581 nan 8.250 nan 0.000 0.446 75 K N 1.018 121.470 120.400 0.087 0.000 2.026 75 K HA -0.177 4.144 4.320 0.001 0.000 0.208 75 K C 2.104 178.753 176.600 0.082 0.000 1.048 75 K CA 1.676 58.007 56.287 0.073 0.000 0.929 75 K CB 0.018 32.552 32.500 0.057 0.000 0.713 75 K HN 0.186 nan 8.250 nan 0.000 0.439 76 E N -0.747 119.517 120.200 0.107 0.000 2.122 76 E HA -0.128 4.222 4.350 0.001 0.000 0.190 76 E C 1.813 178.446 176.600 0.055 0.000 0.977 76 E CA 0.371 56.835 56.400 0.108 0.000 0.820 76 E CB -0.063 29.737 29.700 0.166 0.000 0.770 76 E HN 0.285 nan 8.360 nan 0.000 0.462 77 F N 1.893 121.679 119.950 -0.274 0.000 2.134 77 F HA -0.117 4.410 4.527 0.001 0.000 0.299 77 F C 1.507 177.179 175.800 -0.214 0.000 1.097 77 F CA 1.258 58.935 58.000 -0.537 0.000 1.264 77 F CB 0.115 38.732 39.000 -0.638 0.000 1.001 77 F HN -0.032 nan 8.300 nan 0.000 0.479 78 N N 1.006 119.735 118.700 0.049 0.000 2.346 78 N HA -0.034 4.707 4.740 0.001 0.000 0.225 78 N C -0.649 174.864 175.510 0.006 0.000 1.144 78 N CA 0.115 53.171 53.050 0.009 0.000 0.837 78 N CB -0.610 37.927 38.487 0.083 0.000 1.069 78 N HN 0.290 nan 8.380 nan 0.000 0.487 79 D N 1.056 121.462 120.400 0.010 0.000 2.390 79 D HA 0.094 4.735 4.640 0.001 0.000 0.249 79 D C -1.524 174.790 176.300 0.023 0.000 1.144 79 D CA -1.821 52.197 54.000 0.029 0.000 0.880 79 D CB 1.665 42.494 40.800 0.048 0.000 1.182 79 D HN -0.004 nan 8.370 nan 0.000 0.451 80 P HA -0.143 nan 4.420 nan 0.000 0.217 80 P C 1.085 178.417 177.300 0.054 0.000 1.148 80 P CA 1.344 64.462 63.100 0.031 0.000 0.828 80 P CB 0.133 31.851 31.700 0.030 0.000 0.783 81 S N -2.526 113.212 115.700 0.063 0.000 2.561 81 S HA 0.031 4.501 4.470 0.001 0.000 0.225 81 S C 1.328 176.046 174.600 0.197 0.000 0.977 81 S CA 0.433 58.695 58.200 0.104 0.000 0.926 81 S CB -0.796 62.422 63.200 0.031 0.000 0.769 81 S HN 0.049 nan 8.310 nan 0.000 0.533 82 N N 2.131 120.916 118.700 0.142 0.000 2.279 82 N HA 0.400 5.141 4.740 0.001 0.000 0.226 82 N C -0.174 175.351 175.510 0.025 0.000 1.126 82 N CA 0.145 53.288 53.050 0.154 0.000 0.846 82 N CB 0.602 39.189 38.487 0.167 0.000 1.050 82 N HN 0.544 nan 8.380 nan 0.000 0.502 83 A N -0.317 122.521 122.820 0.030 0.000 2.451 83 A HA 0.519 4.840 4.320 0.001 0.000 0.266 83 A C 1.416 178.990 177.584 -0.016 0.000 1.119 83 A CA 0.579 52.610 52.037 -0.010 0.000 0.786 83 A CB -0.179 18.830 19.000 0.016 0.000 1.061 83 A HN 0.409 nan 8.150 nan 0.000 0.503 84 G N 1.324 110.095 108.800 -0.049 0.000 2.213 84 G HA2 -0.232 3.729 3.960 0.001 0.000 0.226 84 G HA3 -0.232 3.729 3.960 0.001 0.000 0.226 84 G C 0.762 175.644 174.900 -0.030 0.000 0.992 84 G CA 0.296 45.368 45.100 -0.046 0.000 0.632 84 G HN 0.728 nan 8.290 nan 0.000 0.511 85 L N 0.442 121.630 121.223 -0.060 0.000 2.478 85 L HA 0.050 4.391 4.340 0.001 0.000 0.223 85 L C 2.806 179.694 176.870 0.031 0.000 1.140 85 L CA 1.317 56.122 54.840 -0.057 0.000 0.842 85 L CB -0.262 41.713 42.059 -0.141 0.000 0.953 85 L HN 0.273 nan 8.230 nan 0.000 0.452 86 Q N 0.081 119.861 119.800 -0.034 0.000 2.181 86 Q HA -0.174 4.166 4.340 0.001 0.000 0.205 86 Q C 1.902 178.039 176.000 0.228 0.000 0.980 86 Q CA 1.362 57.192 55.803 0.045 0.000 0.862 86 Q CB -0.165 28.550 28.738 -0.039 0.000 0.905 86 Q HN 0.452 nan 8.270 nan 0.000 0.429 87 N N -0.599 118.196 118.700 0.159 0.000 2.309 87 N HA -0.065 4.675 4.740 0.001 0.000 0.182 87 N C 1.621 177.227 175.510 0.161 0.000 1.018 87 N CA 1.304 54.460 53.050 0.177 0.000 0.876 87 N CB -0.316 38.268 38.487 0.161 0.000 0.972 87 N HN 0.382 nan 8.380 nan 0.000 0.434 88 G N -0.351 108.523 108.800 0.124 0.000 2.453 88 G HA2 -0.149 3.812 3.960 0.001 0.000 0.215 88 G HA3 -0.149 3.812 3.960 0.001 0.000 0.215 88 G C 1.343 176.341 174.900 0.165 0.000 1.147 88 G CA -0.155 44.983 45.100 0.063 0.000 0.802 88 G HN 0.265 nan 8.290 nan 0.000 0.535 89 F N 1.356 121.382 119.950 0.127 0.000 2.146 89 F HA 0.113 4.640 4.527 0.001 0.000 0.298 89 F C 2.645 178.567 175.800 0.204 0.000 1.096 89 F CA 1.481 59.628 58.000 0.244 0.000 1.275 89 F CB 0.110 39.383 39.000 0.455 0.000 1.008 89 F HN -0.008 nan 8.300 nan 0.000 0.480 90 K N -0.592 119.972 120.400 0.273 0.000 2.147 90 K HA -0.203 4.118 4.320 0.001 0.000 0.205 90 K C 1.944 178.523 176.600 -0.036 0.000 1.049 90 K CA 1.648 58.005 56.287 0.117 0.000 0.936 90 K CB -0.465 32.145 32.500 0.183 0.000 0.722 90 K HN 0.370 nan 8.250 nan 0.000 0.446 91 F N 0.970 120.765 119.950 -0.258 0.000 2.206 91 F HA -0.077 4.451 4.527 0.001 0.000 0.298 91 F C 1.493 177.100 175.800 -0.321 0.000 1.090 91 F CA 1.160 58.886 58.000 -0.457 0.000 1.323 91 F CB 0.135 38.677 39.000 -0.763 0.000 1.028 91 F HN -0.120 nan 8.300 nan 0.000 0.492 92 L N 0.217 121.394 121.223 -0.076 0.000 2.375 92 L HA -0.050 4.290 4.340 0.001 0.000 0.215 92 L C 2.249 178.960 176.870 -0.265 0.000 1.108 92 L CA 0.796 55.541 54.840 -0.158 0.000 0.830 92 L CB -0.661 41.392 42.059 -0.011 0.000 0.959 92 L HN 0.214 nan 8.230 nan 0.000 0.457 93 E N 0.551 120.549 120.200 -0.336 0.000 2.110 93 E HA -0.204 4.146 4.350 0.001 0.000 0.193 93 E C -0.830 175.668 176.600 -0.170 0.000 0.988 93 E CA 0.768 57.002 56.400 -0.277 0.000 0.804 93 E CB -1.370 28.139 29.700 -0.318 0.000 0.745 93 E HN 0.393 nan 8.360 nan 0.000 0.458 94 P HA -0.088 nan 4.420 nan 0.000 0.218 94 P C 1.176 178.376 177.300 -0.167 0.000 1.149 94 P CA 1.026 64.016 63.100 -0.182 0.000 0.817 94 P CB 0.017 31.583 31.700 -0.224 0.000 0.785 95 I N -2.335 118.128 120.570 -0.179 0.000 2.761 95 I HA -0.172 3.998 4.170 0.001 0.000 0.261 95 I C 2.308 178.445 176.117 0.033 0.000 1.198 95 I CA 1.024 62.272 61.300 -0.086 0.000 1.482 95 I CB -0.532 37.378 38.000 -0.150 0.000 1.100 95 I HN 0.100 nan 8.210 nan 0.000 0.445 96 H N 0.804 119.776 119.070 -0.164 0.000 2.448 96 H HA -0.029 4.527 4.556 0.001 0.000 0.292 96 H C 1.761 176.986 175.328 -0.172 0.000 1.035 96 H CA 0.383 56.322 56.048 -0.181 0.000 1.349 96 H CB 0.513 30.145 29.762 -0.217 0.000 1.425 96 H HN 0.015 nan 8.280 nan 0.000 0.539 97 K N 0.825 121.173 120.400 -0.086 0.000 2.217 97 K HA -0.089 4.232 4.320 0.001 0.000 0.202 97 K C 1.775 178.261 176.600 -0.190 0.000 1.051 97 K CA 0.670 56.867 56.287 -0.149 0.000 0.952 97 K CB -0.095 32.328 32.500 -0.129 0.000 0.736 97 K HN 0.513 nan 8.250 nan 0.000 0.453 98 E N -0.617 119.443 120.200 -0.234 0.000 2.107 98 E HA -0.029 4.321 4.350 0.001 0.000 0.191 98 E C -0.314 175.896 176.600 -0.650 0.000 0.982 98 E CA 0.651 56.783 56.400 -0.447 0.000 0.809 98 E CB 0.189 29.565 29.700 -0.540 0.000 0.756 98 E HN 0.139 nan 8.360 nan 0.000 0.459 99 F N 0.448 120.248 119.950 -0.249 0.000 2.449 99 F HA 0.237 4.765 4.527 0.001 0.000 0.329 99 F C -1.840 173.595 175.800 -0.608 0.000 1.245 99 F CA -1.932 55.753 58.000 -0.525 0.000 1.193 99 F CB 1.435 39.948 39.000 -0.813 0.000 1.425 99 F HN -0.058 nan 8.300 nan 0.000 0.544 100 P HA -0.117 nan 4.420 nan 0.000 0.239 100 P C 1.201 178.421 177.300 -0.134 0.000 1.184 100 P CA 0.941 63.882 63.100 -0.264 0.000 0.760 100 P CB -0.072 31.529 31.700 -0.166 0.000 0.884 101 W N -0.635 120.676 121.300 0.019 0.000 2.576 101 W HA 0.208 4.868 4.660 0.001 0.000 0.270 101 W C 0.830 177.398 176.519 0.082 0.000 1.255 101 W CA -0.442 56.923 57.345 0.033 0.000 1.314 101 W CB -1.299 28.177 29.460 0.026 0.000 1.101 101 W HN -0.191 nan 8.180 nan 0.000 0.595 102 I N 4.027 124.433 120.570 -0.273 0.000 2.588 102 I HA -0.016 4.155 4.170 0.001 0.000 0.283 102 I C 1.016 177.185 176.117 0.086 0.000 1.119 102 I CA 0.066 61.292 61.300 -0.122 0.000 1.419 102 I CB 1.017 38.695 38.000 -0.536 0.000 1.394 102 I HN -0.127 nan 8.210 nan 0.000 0.562 103 S N 4.273 120.036 115.700 0.105 0.000 2.592 103 S HA 0.149 4.620 4.470 0.001 0.000 0.271 103 S C 1.033 175.552 174.600 -0.135 0.000 1.326 103 S CA -0.559 57.657 58.200 0.027 0.000 1.024 103 S CB 1.586 64.773 63.200 -0.021 0.000 0.921 103 S HN 0.714 nan 8.310 nan 0.000 0.527 104 S N 2.169 117.738 115.700 -0.219 0.000 2.383 104 S HA -0.041 4.430 4.470 0.001 0.000 0.229 104 S C 2.112 176.184 174.600 -0.879 0.000 1.030 104 S CA 1.243 59.038 58.200 -0.676 0.000 1.002 104 S CB -1.104 61.859 63.200 -0.395 0.000 0.829 104 S HN 0.956 nan 8.310 nan 0.000 0.467 105 G N 1.765 110.359 108.800 -0.343 0.000 2.421 105 G HA2 -0.219 3.741 3.960 0.001 0.000 0.216 105 G HA3 -0.219 3.741 3.960 0.001 0.000 0.216 105 G C 1.052 175.924 174.900 -0.047 0.000 1.171 105 G CA 0.994 46.017 45.100 -0.127 0.000 0.775 105 G HN 0.373 nan 8.290 nan 0.000 0.543 106 D N -0.210 120.184 120.400 -0.009 0.000 2.178 106 D HA -0.064 4.576 4.640 0.001 0.000 0.201 106 D C 2.351 178.747 176.300 0.159 0.000 0.980 106 D CA 0.379 54.536 54.000 0.261 0.000 0.842 106 D CB -0.144 40.872 40.800 0.360 0.000 0.948 106 D HN 0.249 nan 8.370 nan 0.000 0.472 107 L N -0.364 120.755 121.223 -0.175 0.000 2.072 107 L HA -0.078 4.263 4.340 0.001 0.000 0.205 107 L C 1.815 178.605 176.870 -0.133 0.000 1.079 107 L CA 1.366 56.023 54.840 -0.305 0.000 0.752 107 L CB -0.425 41.253 42.059 -0.634 0.000 0.906 107 L HN -0.121 nan 8.230 nan 0.000 0.436 108 F N -0.097 119.826 119.950 -0.044 0.000 2.146 108 F HA -0.140 4.387 4.527 0.001 0.000 0.298 108 F C 2.895 178.706 175.800 0.019 0.000 1.096 108 F CA 1.119 59.108 58.000 -0.018 0.000 1.275 108 F CB -1.699 37.301 39.000 0.000 0.000 1.008 108 F HN 0.331 nan 8.300 nan 0.000 0.480 109 S N 0.025 115.881 115.700 0.261 0.000 2.387 109 S HA -0.087 4.384 4.470 0.001 0.000 0.226 109 S C 2.117 176.836 174.600 0.199 0.000 1.026 109 S CA 0.564 58.916 58.200 0.253 0.000 0.972 109 S CB -0.939 62.455 63.200 0.323 0.000 0.814 109 S HN 0.366 nan 8.310 nan 0.000 0.477 110 L N 1.682 122.924 121.223 0.031 0.000 2.083 110 L HA -0.002 4.339 4.340 0.001 0.000 0.209 110 L C 2.600 179.331 176.870 -0.231 0.000 1.083 110 L CA 1.743 56.317 54.840 -0.443 0.000 0.752 110 L CB -1.410 40.220 42.059 -0.715 0.000 0.899 110 L HN 0.556 nan 8.230 nan 0.000 0.433 111 G N -0.902 107.843 108.800 -0.093 0.000 2.422 111 G HA2 -0.230 3.730 3.960 0.001 0.000 0.218 111 G HA3 -0.230 3.730 3.960 0.001 0.000 0.218 111 G C 1.465 176.367 174.900 0.004 0.000 1.146 111 G CA 0.682 45.751 45.100 -0.051 0.000 0.769 111 G HN 0.534 nan 8.290 nan 0.000 0.547 112 G N 0.255 109.129 108.800 0.123 0.000 2.402 112 G HA2 -0.088 3.873 3.960 0.001 0.000 0.216 112 G HA3 -0.088 3.873 3.960 0.001 0.000 0.216 112 G C 1.753 176.834 174.900 0.300 0.000 1.162 112 G CA 1.068 46.336 45.100 0.280 0.000 0.777 112 G HN 0.303 nan 8.290 nan 0.000 0.539 113 V N 1.128 121.210 119.914 0.279 0.000 2.307 113 V HA -0.176 3.944 4.120 0.001 0.000 0.245 113 V C 3.187 179.339 176.094 0.096 0.000 1.045 113 V CA 2.381 64.835 62.300 0.257 0.000 1.024 113 V CB -0.865 31.107 31.823 0.249 0.000 0.651 113 V HN 0.395 nan 8.190 nan 0.000 0.449 114 T N 0.542 115.057 114.554 -0.066 0.000 2.652 114 T HA -0.205 4.146 4.350 0.001 0.000 0.267 114 T C 2.086 176.642 174.700 -0.240 0.000 1.039 114 T CA 1.734 63.625 62.100 -0.347 0.000 1.153 114 T CB -0.557 67.922 68.868 -0.648 0.000 0.863 114 T HN 0.566 nan 8.240 nan 0.000 0.428 115 A N 1.136 123.861 122.820 -0.159 0.000 1.892 115 A HA -0.110 4.211 4.320 0.001 0.000 0.218 115 A C 2.632 180.139 177.584 -0.128 0.000 1.188 115 A CA 1.843 53.806 52.037 -0.123 0.000 0.631 115 A CB -1.206 17.741 19.000 -0.088 0.000 0.822 115 A HN 0.356 nan 8.150 nan 0.000 0.447 116 V N -0.120 119.690 119.914 -0.174 0.000 2.295 116 V HA -0.335 3.785 4.120 0.001 0.000 0.246 116 V C 2.675 178.586 176.094 -0.305 0.000 1.049 116 V CA 2.297 64.381 62.300 -0.361 0.000 1.024 116 V CB -1.029 30.466 31.823 -0.545 0.000 0.648 116 V HN 0.633 nan 8.190 nan 0.000 0.447 117 Q N -0.556 119.155 119.800 -0.148 0.000 2.061 117 Q HA -0.219 4.122 4.340 0.001 0.000 0.204 117 Q C 2.346 178.344 176.000 -0.004 0.000 0.984 117 Q CA 1.460 57.240 55.803 -0.039 0.000 0.846 117 Q CB -0.223 28.613 28.738 0.162 0.000 0.902 117 Q HN 0.580 nan 8.270 nan 0.000 0.421 118 E N 0.118 120.309 120.200 -0.015 0.000 2.268 118 E HA -0.087 4.264 4.350 0.001 0.000 0.195 118 E C 1.230 177.835 176.600 0.008 0.000 0.995 118 E CA 0.868 57.268 56.400 -0.000 0.000 0.836 118 E CB 0.036 29.705 29.700 -0.051 0.000 0.763 118 E HN 0.436 nan 8.360 nan 0.000 0.491 119 M N 0.025 119.614 119.600 -0.018 0.000 2.626 119 M HA 0.059 4.539 4.480 0.001 0.000 0.262 119 M C -0.384 175.947 176.300 0.052 0.000 1.256 119 M CA 0.107 55.420 55.300 0.023 0.000 0.981 119 M CB 0.178 32.794 32.600 0.027 0.000 1.492 119 M HN -0.127 nan 8.290 nan 0.000 0.474 120 Q N -0.776 119.045 119.800 0.036 0.000 2.494 120 Q HA -0.142 4.198 4.340 0.001 0.000 0.266 120 Q C 0.445 176.475 176.000 0.050 0.000 1.053 120 Q CA 0.655 56.504 55.803 0.078 0.000 1.029 120 Q CB -1.941 26.879 28.738 0.137 0.000 1.423 120 Q HN 0.773 nan 8.270 nan 0.000 0.516 121 G N 0.548 109.225 108.800 -0.205 0.000 2.563 121 G HA2 0.571 4.532 3.960 0.001 0.000 0.283 121 G HA3 0.571 4.532 3.960 0.001 0.000 0.283 121 G C -2.197 172.323 174.900 -0.632 0.000 1.309 121 G CA -0.782 43.892 45.100 -0.710 0.000 1.022 121 G HN 0.096 nan 8.290 nan 0.000 0.501 122 P HA 0.223 nan 4.420 nan 0.000 0.274 122 P C -0.799 176.380 177.300 -0.202 0.000 1.246 122 P CA -0.500 62.359 63.100 -0.401 0.000 0.795 122 P CB 0.900 32.360 31.700 -0.401 0.000 1.006 123 K N 1.792 122.154 120.400 -0.062 0.000 2.383 123 K HA 0.300 4.620 4.320 0.001 0.000 0.286 123 K C 0.093 176.701 176.600 0.013 0.000 1.051 123 K CA -0.095 56.192 56.287 -0.000 0.000 0.974 123 K CB -0.194 32.319 32.500 0.020 0.000 0.968 123 K HN 0.441 nan 8.250 nan 0.000 0.475 124 I N 5.789 126.400 120.570 0.068 0.000 2.354 124 I HA 0.189 4.359 4.170 0.001 0.000 0.286 124 I C -2.184 174.016 176.117 0.139 0.000 1.007 124 I CA -2.414 58.951 61.300 0.108 0.000 1.167 124 I CB 1.446 39.565 38.000 0.198 0.000 1.320 124 I HN 0.192 nan 8.210 nan 0.000 0.458 125 P HA -0.046 nan 4.420 nan 0.000 0.263 125 P C -1.284 176.066 177.300 0.083 0.000 1.195 125 P CA 0.136 63.245 63.100 0.017 0.000 0.762 125 P CB 0.254 31.916 31.700 -0.064 0.000 0.799 126 W N 5.452 126.682 121.300 -0.117 0.000 2.736 126 W HA 0.505 5.165 4.660 0.001 0.000 0.335 126 W C -0.814 175.564 176.519 -0.234 0.000 1.059 126 W CA -0.681 56.624 57.345 -0.066 0.000 1.226 126 W CB 1.624 31.201 29.460 0.196 0.000 1.416 126 W HN 0.223 nan 8.180 nan 0.000 0.505 127 R N 4.044 123.899 120.500 -1.076 0.000 2.740 127 R HA 0.640 4.981 4.340 0.001 0.000 0.282 127 R C -0.406 174.919 176.300 -1.625 0.000 0.969 127 R CA -0.770 54.601 56.100 -1.214 0.000 0.918 127 R CB 1.291 30.995 30.300 -0.994 0.000 1.175 127 R HN 0.665 nan 8.270 nan 0.000 0.464 128 C N -1.205 117.414 119.300 -1.134 0.000 2.380 128 C HA 0.947 5.407 4.460 0.001 0.000 0.393 128 C C 1.331 176.187 174.990 -0.222 0.000 1.284 128 C CA 0.365 58.914 59.018 -0.781 0.000 2.033 128 C CB 0.689 28.091 27.740 -0.563 0.000 2.165 128 C HN 1.034 nan 8.230 nan 0.000 0.540 129 G N -0.034 108.734 108.800 -0.053 0.000 2.255 129 G HA2 -0.123 3.838 3.960 0.001 0.000 0.196 129 G HA3 -0.123 3.838 3.960 0.001 0.000 0.196 129 G C 0.047 174.917 174.900 -0.050 0.000 0.998 129 G CA -0.385 44.731 45.100 0.028 0.000 0.656 129 G HN 0.911 nan 8.290 nan 0.000 0.490 130 R N 0.661 121.080 120.500 -0.136 0.000 2.458 130 R HA 0.398 4.739 4.340 0.001 0.000 0.303 130 R C -0.070 175.949 176.300 -0.469 0.000 1.013 130 R CA 0.137 56.006 56.100 -0.385 0.000 1.026 130 R CB 1.071 31.231 30.300 -0.234 0.000 0.948 130 R HN 0.095 nan 8.270 nan 0.000 0.417 131 V N 4.070 123.425 119.914 -0.931 0.000 2.427 131 V HA 0.066 4.186 4.120 0.001 0.000 0.286 131 V C 0.135 175.938 176.094 -0.486 0.000 1.034 131 V CA -0.796 61.199 62.300 -0.507 0.000 0.893 131 V CB 1.678 33.359 31.823 -0.236 0.000 0.982 131 V HN 0.668 nan 8.190 nan 0.000 0.452 132 D N 2.970 123.258 120.400 -0.188 0.000 2.423 132 D HA 0.300 4.940 4.640 0.001 0.000 0.238 132 D C 0.416 176.735 176.300 0.032 0.000 1.142 132 D CA 0.423 54.384 54.000 -0.066 0.000 0.884 132 D CB 1.205 42.004 40.800 -0.002 0.000 1.199 132 D HN 0.772 nan 8.370 nan 0.000 0.438 133 T N -1.356 113.280 114.554 0.136 0.000 2.907 133 T HA 0.582 4.933 4.350 0.001 0.000 0.292 133 T C -2.684 172.182 174.700 0.277 0.000 1.043 133 T CA -2.149 60.072 62.100 0.202 0.000 1.003 133 T CB 1.795 70.801 68.868 0.230 0.000 1.084 133 T HN -0.073 nan 8.240 nan 0.000 0.483 134 P HA 0.079 nan 4.420 nan 0.000 0.270 134 P C 0.794 178.023 177.300 -0.118 0.000 1.216 134 P CA -0.091 63.058 63.100 0.083 0.000 0.788 134 P CB 0.417 32.138 31.700 0.034 0.000 0.883 135 E N 0.643 120.524 120.200 -0.532 0.000 2.331 135 E HA -0.241 4.110 4.350 0.001 0.000 0.199 135 E C 0.810 177.164 176.600 -0.409 0.000 1.008 135 E CA 1.488 57.290 56.400 -0.996 0.000 0.843 135 E CB -0.209 28.892 29.700 -0.997 0.000 0.761 135 E HN 0.505 nan 8.360 nan 0.000 0.507 136 D N -1.409 118.874 120.400 -0.196 0.000 2.317 136 D HA -0.125 4.516 4.640 0.001 0.000 0.211 136 D C 1.578 177.867 176.300 -0.018 0.000 0.966 136 D CA 1.188 55.136 54.000 -0.087 0.000 0.876 136 D CB -0.260 40.510 40.800 -0.050 0.000 0.927 136 D HN 0.133 nan 8.370 nan 0.000 0.519 137 T N -3.324 111.242 114.554 0.019 0.000 3.129 137 T HA 0.046 4.397 4.350 0.001 0.000 0.251 137 T C 0.663 175.437 174.700 0.124 0.000 1.117 137 T CA -0.387 61.772 62.100 0.098 0.000 1.034 137 T CB -0.702 68.263 68.868 0.161 0.000 0.968 137 T HN -0.077 nan 8.240 nan 0.000 0.526 138 T N 5.020 119.628 114.554 0.090 0.000 2.784 138 T HA 0.295 4.646 4.350 0.001 0.000 0.291 138 T C -2.453 172.310 174.700 0.106 0.000 0.942 138 T CA -0.836 61.347 62.100 0.138 0.000 1.161 138 T CB 0.647 69.583 68.868 0.113 0.000 0.885 138 T HN 0.241 nan 8.240 nan 0.000 0.534 139 P HA 0.179 nan 4.420 nan 0.000 0.271 139 P C -0.138 177.208 177.300 0.076 0.000 1.216 139 P CA -0.466 62.692 63.100 0.095 0.000 0.776 139 P CB 0.472 32.235 31.700 0.105 0.000 0.881 140 D N 1.425 121.860 120.400 0.058 0.000 2.414 140 D HA 0.055 4.696 4.640 0.001 0.000 0.242 140 D C 0.301 176.630 176.300 0.047 0.000 1.129 140 D CA 0.231 54.260 54.000 0.047 0.000 0.885 140 D CB 0.077 40.901 40.800 0.039 0.000 1.198 140 D HN 0.296 nan 8.370 nan 0.000 0.437 141 N N 0.342 119.067 118.700 0.043 0.000 2.441 141 N HA 0.282 5.023 4.740 0.001 0.000 0.251 141 N C 0.904 176.435 175.510 0.036 0.000 1.242 141 N CA 0.362 53.435 53.050 0.038 0.000 0.898 141 N CB 0.625 39.133 38.487 0.036 0.000 1.100 141 N HN 0.567 nan 8.380 nan 0.000 0.443 142 G N 0.769 109.587 108.800 0.029 0.000 2.138 142 G HA2 -0.222 3.739 3.960 0.001 0.000 0.193 142 G HA3 -0.222 3.739 3.960 0.001 0.000 0.193 142 G C 0.707 175.640 174.900 0.056 0.000 0.998 142 G CA -0.411 44.712 45.100 0.039 0.000 0.668 142 G HN 0.601 nan 8.290 nan 0.000 0.516 143 R N -0.798 119.727 120.500 0.042 0.000 2.290 143 R HA 0.339 4.680 4.340 0.001 0.000 0.197 143 R C 1.085 177.451 176.300 0.110 0.000 0.913 143 R CA 0.003 56.156 56.100 0.088 0.000 1.040 143 R CB 0.272 30.609 30.300 0.063 0.000 0.992 143 R HN 0.398 nan 8.270 nan 0.000 0.500 144 L N 2.791 123.975 121.223 -0.066 0.000 2.399 144 L HA 0.284 4.625 4.340 0.001 0.000 0.266 144 L C -1.791 174.884 176.870 -0.326 0.000 1.114 144 L CA -2.088 52.595 54.840 -0.263 0.000 0.804 144 L CB 0.606 42.398 42.059 -0.444 0.000 1.146 144 L HN -0.104 nan 8.230 nan 0.000 0.451 145 P HA 0.043 nan 4.420 nan 0.000 0.272 145 P C -1.248 176.018 177.300 -0.057 0.000 1.230 145 P CA -0.334 62.483 63.100 -0.470 0.000 0.788 145 P CB 0.858 32.175 31.700 -0.639 0.000 0.949 146 D N 0.054 120.475 120.400 0.035 0.000 2.175 146 D HA 0.289 4.929 4.640 0.001 0.000 0.248 146 D C 0.836 177.128 176.300 -0.014 0.000 1.047 146 D CA -0.346 53.626 54.000 -0.046 0.000 0.883 146 D CB 2.009 42.665 40.800 -0.240 0.000 1.180 146 D HN 0.312 nan 8.370 nan 0.000 0.438 147 A N 2.253 125.101 122.820 0.045 0.000 2.072 147 A HA -0.085 4.236 4.320 0.001 0.000 0.216 147 A C 1.236 178.822 177.584 0.003 0.000 1.156 147 A CA 0.560 52.603 52.037 0.011 0.000 0.701 147 A CB 0.195 19.114 19.000 -0.135 0.000 0.816 147 A HN 0.395 nan 8.150 nan 0.000 0.458 148 D N 0.561 120.994 120.400 0.054 0.000 3.038 148 D HA 0.171 4.812 4.640 0.001 0.000 0.243 148 D C 0.150 176.439 176.300 -0.018 0.000 1.245 148 D CA 0.285 54.334 54.000 0.080 0.000 0.871 148 D CB -0.134 40.742 40.800 0.127 0.000 1.089 148 D HN 0.172 nan 8.370 nan 0.000 0.464 149 K N 0.053 120.433 120.400 -0.034 0.000 2.213 149 K HA 0.315 4.635 4.320 0.001 0.000 0.254 149 K C -0.088 176.585 176.600 0.120 0.000 1.062 149 K CA -0.690 55.566 56.287 -0.052 0.000 0.884 149 K CB 0.993 33.258 32.500 -0.391 0.000 1.437 149 K HN 0.094 nan 8.250 nan 0.000 0.464 150 D N -1.255 119.256 120.400 0.185 0.000 2.592 150 D HA 0.356 4.996 4.640 0.001 0.000 0.259 150 D C 0.770 177.254 176.300 0.306 0.000 1.144 150 D CA -0.516 53.623 54.000 0.232 0.000 1.080 150 D CB 0.719 41.637 40.800 0.196 0.000 1.225 150 D HN 0.334 nan 8.370 nan 0.000 0.619 151 A N -0.034 122.957 122.820 0.285 0.000 1.908 151 A HA -0.032 4.288 4.320 0.001 0.000 0.218 151 A C 2.103 179.886 177.584 0.332 0.000 1.181 151 A CA 2.474 54.728 52.037 0.362 0.000 0.627 151 A CB -1.614 17.556 19.000 0.284 0.000 0.818 151 A HN 0.705 nan 8.150 nan 0.000 0.445 152 G N -1.809 107.134 108.800 0.238 0.000 2.442 152 G HA2 -0.301 3.659 3.960 0.001 0.000 0.219 152 G HA3 -0.301 3.659 3.960 0.001 0.000 0.219 152 G C 1.554 176.610 174.900 0.260 0.000 1.141 152 G CA 1.360 46.579 45.100 0.199 0.000 0.763 152 G HN 0.647 nan 8.290 nan 0.000 0.554 153 Y N 0.943 121.365 120.300 0.204 0.000 2.184 153 Y HA -0.055 4.495 4.550 0.001 0.000 0.290 153 Y C 2.832 178.930 175.900 0.330 0.000 1.129 153 Y CA 1.545 59.782 58.100 0.229 0.000 1.144 153 Y CB -0.204 38.372 38.460 0.193 0.000 0.995 153 Y HN 0.028 nan 8.280 nan 0.000 0.513 154 V N 1.147 121.344 119.914 0.471 0.000 2.332 154 V HA -0.331 3.789 4.120 0.001 0.000 0.248 154 V C 2.509 178.927 176.094 0.541 0.000 1.055 154 V CA 2.380 64.998 62.300 0.530 0.000 1.038 154 V CB -0.780 31.328 31.823 0.476 0.000 0.651 154 V HN 0.361 nan 8.190 nan 0.000 0.450 155 R N 0.399 121.159 120.500 0.433 0.000 2.073 155 R HA -0.175 4.165 4.340 0.001 0.000 0.234 155 R C 2.541 178.979 176.300 0.230 0.000 1.134 155 R CA 2.164 58.469 56.100 0.341 0.000 0.952 155 R CB -0.492 29.917 30.300 0.181 0.000 0.850 155 R HN 0.729 nan 8.270 nan 0.000 0.433 156 T N -1.707 112.936 114.554 0.149 0.000 2.857 156 T HA -0.145 4.206 4.350 0.001 0.000 0.266 156 T C 1.721 176.411 174.700 -0.017 0.000 1.048 156 T CA 1.033 63.168 62.100 0.058 0.000 1.139 156 T CB -0.508 68.385 68.868 0.042 0.000 0.874 156 T HN 0.325 nan 8.240 nan 0.000 0.455 157 F N 1.225 121.081 119.950 -0.157 0.000 2.102 157 F HA 0.082 4.609 4.527 0.001 0.000 0.298 157 F C 1.687 177.413 175.800 -0.123 0.000 1.105 157 F CA 1.031 58.874 58.000 -0.263 0.000 1.239 157 F CB -0.387 38.331 39.000 -0.468 0.000 0.991 157 F HN 0.096 nan 8.300 nan 0.000 0.474 158 F N 0.796 120.646 119.950 -0.167 0.000 2.502 158 F HA -0.098 4.430 4.527 0.001 0.000 0.298 158 F C 2.362 178.083 175.800 -0.133 0.000 1.111 158 F CA 1.033 58.949 58.000 -0.139 0.000 1.445 158 F CB -0.622 38.434 39.000 0.094 0.000 1.081 158 F HN 0.073 nan 8.300 nan 0.000 0.558 159 Q N -0.378 119.443 119.800 0.036 0.000 2.224 159 Q HA -0.173 4.167 4.340 0.001 0.000 0.203 159 Q C 2.270 178.190 176.000 -0.134 0.000 0.970 159 Q CA 0.817 56.618 55.803 -0.004 0.000 0.865 159 Q CB -0.147 28.594 28.738 0.005 0.000 0.922 159 Q HN 0.340 nan 8.270 nan 0.000 0.445 160 R N 0.307 120.634 120.500 -0.288 0.000 2.189 160 R HA -0.022 4.319 4.340 0.001 0.000 0.218 160 R C 1.325 177.392 176.300 -0.388 0.000 1.074 160 R CA 0.629 56.468 56.100 -0.435 0.000 0.991 160 R CB 0.197 30.187 30.300 -0.517 0.000 0.883 160 R HN 0.252 nan 8.270 nan 0.000 0.457 161 L N 0.072 121.180 121.223 -0.193 0.000 2.640 161 L HA 0.118 4.458 4.340 0.001 0.000 0.230 161 L C 0.132 177.193 176.870 0.319 0.000 1.123 161 L CA -0.166 54.769 54.840 0.158 0.000 0.900 161 L CB 0.017 42.167 42.059 0.152 0.000 1.146 161 L HN 0.206 nan 8.230 nan 0.000 0.484 162 N N 0.826 119.613 118.700 0.146 0.000 2.780 162 N HA -0.173 4.568 4.740 0.001 0.000 0.248 162 N C -0.499 175.112 175.510 0.169 0.000 1.102 162 N CA 0.626 53.768 53.050 0.154 0.000 0.697 162 N CB -0.436 38.200 38.487 0.248 0.000 1.028 162 N HN 0.065 nan 8.380 nan 0.000 0.554 163 M N 0.813 120.530 119.600 0.194 0.000 2.268 163 M HA 0.333 4.813 4.480 0.001 0.000 0.344 163 M C 0.630 177.013 176.300 0.138 0.000 1.106 163 M CA -0.666 54.747 55.300 0.189 0.000 1.010 163 M CB 1.234 34.015 32.600 0.303 0.000 1.649 163 M HN 0.348 nan 8.290 nan 0.000 0.443 164 N N 0.895 119.653 118.700 0.097 0.000 2.447 164 N HA 0.232 4.973 4.740 0.001 0.000 0.271 164 N C 0.100 175.667 175.510 0.095 0.000 1.226 164 N CA -0.401 52.703 53.050 0.090 0.000 0.980 164 N CB 0.508 39.039 38.487 0.072 0.000 1.206 164 N HN 0.366 nan 8.380 nan 0.000 0.558 165 D N -0.491 119.989 120.400 0.132 0.000 2.149 165 D HA -0.174 4.467 4.640 0.001 0.000 0.194 165 D C 1.602 178.006 176.300 0.172 0.000 1.001 165 D CA 1.407 55.551 54.000 0.240 0.000 0.849 165 D CB -0.051 40.847 40.800 0.164 0.000 0.939 165 D HN 0.515 nan 8.370 nan 0.000 0.449 166 R N 0.201 120.769 120.500 0.113 0.000 2.075 166 R HA -0.060 4.281 4.340 0.001 0.000 0.232 166 R C 2.069 178.459 176.300 0.151 0.000 1.126 166 R CA 1.005 57.180 56.100 0.125 0.000 0.963 166 R CB 0.045 30.417 30.300 0.120 0.000 0.858 166 R HN 0.296 nan 8.270 nan 0.000 0.435 167 E N -0.213 120.037 120.200 0.084 0.000 2.072 167 E HA -0.151 4.199 4.350 0.001 0.000 0.190 167 E C 1.971 178.529 176.600 -0.070 0.000 0.982 167 E CA 1.356 57.782 56.400 0.044 0.000 0.803 167 E CB 0.019 29.744 29.700 0.042 0.000 0.755 167 E HN 0.215 nan 8.360 nan 0.000 0.453 168 V N -0.451 119.328 119.914 -0.226 0.000 2.548 168 V HA -0.139 3.981 4.120 0.001 0.000 0.249 168 V C 2.017 177.870 176.094 -0.402 0.000 1.055 168 V CA 1.206 63.135 62.300 -0.618 0.000 1.065 168 V CB -0.117 31.078 31.823 -1.046 0.000 0.681 168 V HN 0.053 nan 8.190 nan 0.000 0.462 169 V N 1.077 120.890 119.914 -0.167 0.000 2.453 169 V HA -0.063 4.058 4.120 0.001 0.000 0.247 169 V C 3.089 179.378 176.094 0.325 0.000 1.048 169 V CA 1.966 64.278 62.300 0.019 0.000 1.049 169 V CB -1.181 30.682 31.823 0.067 0.000 0.672 169 V HN 0.678 nan 8.190 nan 0.000 0.457 170 A N -0.157 122.897 122.820 0.390 0.000 1.873 170 A HA -0.112 4.209 4.320 0.001 0.000 0.215 170 A C 2.196 180.076 177.584 0.493 0.000 1.186 170 A CA 1.559 53.897 52.037 0.502 0.000 0.616 170 A CB -0.537 18.676 19.000 0.355 0.000 0.823 170 A HN 0.472 nan 8.150 nan 0.000 0.442 171 L N -1.727 119.608 121.223 0.188 0.000 2.131 171 L HA -0.171 4.170 4.340 0.001 0.000 0.210 171 L C 2.668 179.467 176.870 -0.119 0.000 1.092 171 L CA 1.337 56.231 54.840 0.092 0.000 0.759 171 L CB -0.320 41.685 42.059 -0.090 0.000 0.903 171 L HN 0.378 nan 8.230 nan 0.000 0.435 172 M N -0.221 119.195 119.600 -0.307 0.000 2.374 172 M HA -0.027 4.453 4.480 0.001 0.000 0.264 172 M C 1.940 177.552 176.300 -1.147 0.000 1.067 172 M CA 1.107 55.967 55.300 -0.732 0.000 1.103 172 M CB -0.611 31.658 32.600 -0.552 0.000 1.402 172 M HN 0.132 nan 8.290 nan 0.000 0.444 173 G N -1.028 107.398 108.800 -0.623 0.000 2.653 173 G HA2 0.004 3.964 3.960 0.001 0.000 0.212 173 G HA3 0.004 3.964 3.960 0.001 0.000 0.212 173 G C 1.408 175.905 174.900 -0.672 0.000 1.138 173 G CA 0.731 45.360 45.100 -0.786 0.000 0.782 173 G HN 0.583 nan 8.290 nan 0.000 0.535 174 A N -0.168 122.330 122.820 -0.537 0.000 2.119 174 A HA 0.064 4.384 4.320 0.001 0.000 0.217 174 A C 1.691 178.969 177.584 -0.510 0.000 1.153 174 A CA 0.588 52.403 52.037 -0.370 0.000 0.692 174 A CB -0.551 18.384 19.000 -0.108 0.000 0.799 174 A HN 0.594 nan 8.150 nan 0.000 0.458 175 H N -0.885 117.535 119.070 -1.082 0.000 2.562 175 H HA 0.160 4.716 4.556 0.001 0.000 0.272 175 H C 1.956 176.665 175.328 -1.031 0.000 1.019 175 H CA 0.067 55.197 56.048 -1.531 0.000 1.160 175 H CB 0.203 28.577 29.762 -2.314 0.000 1.334 175 H HN 0.585 nan 8.280 nan 0.000 0.611 176 A N 0.634 123.137 122.820 -0.528 0.000 2.169 176 A HA 0.086 4.407 4.320 0.001 0.000 0.212 176 A C 0.768 178.279 177.584 -0.122 0.000 1.153 176 A CA 0.149 52.040 52.037 -0.243 0.000 0.756 176 A CB 0.087 18.894 19.000 -0.321 0.000 0.813 176 A HN 0.179 nan 8.150 nan 0.000 0.471 177 L N -0.663 120.476 121.223 -0.141 0.000 2.309 177 L HA 0.606 4.946 4.340 0.001 0.000 0.282 177 L C 1.166 178.106 176.870 0.117 0.000 1.036 177 L CA 0.053 54.895 54.840 0.003 0.000 0.806 177 L CB 1.045 43.117 42.059 0.022 0.000 1.220 177 L HN 0.510 nan 8.230 nan 0.000 0.429 178 G N 2.771 111.666 108.800 0.159 0.000 2.569 178 G HA2 -0.224 3.737 3.960 0.001 0.000 0.259 178 G HA3 -0.224 3.737 3.960 0.001 0.000 0.259 178 G C -0.681 174.376 174.900 0.261 0.000 1.263 178 G CA 0.325 45.550 45.100 0.209 0.000 0.928 178 G HN 0.973 nan 8.290 nan 0.000 0.572 179 K N -2.034 118.472 120.400 0.177 0.000 2.571 179 K HA 0.702 5.023 4.320 0.001 0.000 0.289 179 K C -0.557 175.842 176.600 -0.336 0.000 1.028 179 K CA -0.270 55.922 56.287 -0.158 0.000 0.895 179 K CB 1.163 33.487 32.500 -0.293 0.000 1.534 179 K HN 1.321 nan 8.250 nan 0.000 0.421 180 T N -0.672 113.540 114.554 -0.570 0.000 2.837 180 T HA 0.408 4.758 4.350 0.001 0.000 0.285 180 T C -0.758 173.723 174.700 -0.365 0.000 0.984 180 T CA -0.574 61.318 62.100 -0.348 0.000 1.049 180 T CB 0.394 69.060 68.868 -0.338 0.000 0.947 180 T HN 0.561 nan 8.240 nan 0.000 0.472 181 H N 2.366 121.421 119.070 -0.025 0.000 2.481 181 H HA 0.351 4.907 4.556 0.001 0.000 0.333 181 H C 0.943 176.267 175.328 -0.006 0.000 1.066 181 H CA -1.065 54.970 56.048 -0.023 0.000 1.209 181 H CB 1.398 31.150 29.762 -0.018 0.000 1.445 181 H HN 0.355 nan 8.280 nan 0.000 0.488 182 L N 2.720 123.980 121.223 0.063 0.000 2.013 182 L HA -0.195 4.146 4.340 0.001 0.000 0.212 182 L C 2.324 179.207 176.870 0.022 0.000 1.073 182 L CA 1.921 56.770 54.840 0.015 0.000 0.753 182 L CB -0.333 41.716 42.059 -0.017 0.000 0.890 182 L HN 0.693 nan 8.230 nan 0.000 0.432 183 K N -0.573 119.852 120.400 0.041 0.000 2.288 183 K HA -0.156 4.165 4.320 0.001 0.000 0.201 183 K C 1.385 178.004 176.600 0.032 0.000 1.048 183 K CA 1.068 57.370 56.287 0.025 0.000 0.956 183 K CB -0.249 32.261 32.500 0.017 0.000 0.746 183 K HN 0.365 nan 8.250 nan 0.000 0.461 184 N N 1.049 119.788 118.700 0.065 0.000 2.245 184 N HA -0.066 4.674 4.740 0.001 0.000 0.185 184 N C 1.697 177.260 175.510 0.088 0.000 1.036 184 N CA 2.119 55.209 53.050 0.067 0.000 0.857 184 N CB -0.002 38.536 38.487 0.086 0.000 1.015 184 N HN 0.478 nan 8.380 nan 0.000 0.436 185 S N -2.178 113.597 115.700 0.125 0.000 2.520 185 S HA 0.385 4.855 4.470 0.001 0.000 0.219 185 S C 1.256 175.911 174.600 0.093 0.000 1.028 185 S CA 0.454 58.754 58.200 0.166 0.000 0.921 185 S CB 1.210 64.580 63.200 0.283 0.000 0.844 185 S HN 0.405 nan 8.310 nan 0.000 0.495 186 G N 0.191 108.976 108.800 -0.025 0.000 2.141 186 G HA2 -0.194 3.766 3.960 0.001 0.000 0.231 186 G HA3 -0.194 3.766 3.960 0.001 0.000 0.231 186 G C -0.358 174.238 174.900 -0.507 0.000 0.984 186 G CA 0.043 44.995 45.100 -0.247 0.000 0.660 186 G HN 0.520 nan 8.290 nan 0.000 0.525 187 Y N -0.427 119.854 120.300 -0.032 0.000 2.477 187 Y HA 0.705 5.255 4.550 0.001 0.000 0.347 187 Y C -0.014 175.818 175.900 -0.113 0.000 0.981 187 Y CA -1.207 56.849 58.100 -0.074 0.000 1.033 187 Y CB 2.303 40.715 38.460 -0.080 0.000 1.245 187 Y HN 0.165 nan 8.280 nan 0.000 0.455 188 E N 1.117 121.321 120.200 0.006 0.000 2.272 188 E HA 0.736 5.087 4.350 0.001 0.000 0.269 188 E C -0.431 176.085 176.600 -0.141 0.000 0.877 188 E CA -0.175 56.172 56.400 -0.087 0.000 0.755 188 E CB 1.924 31.584 29.700 -0.066 0.000 1.192 188 E HN 0.924 nan 8.360 nan 0.000 0.422 189 G N 3.419 112.088 108.800 -0.219 0.000 2.497 189 G HA2 0.021 3.981 3.960 0.001 0.000 0.686 189 G HA3 0.021 3.981 3.960 0.001 0.000 0.686 189 G C -2.969 171.737 174.900 -0.322 0.000 1.288 189 G CA -0.502 44.476 45.100 -0.204 0.000 0.899 189 G HN 0.531 nan 8.290 nan 0.000 0.608 190 P HA 0.336 nan 4.420 nan 0.000 0.281 190 P C 0.342 177.614 177.300 -0.047 0.000 1.264 190 P CA -0.614 62.420 63.100 -0.110 0.000 0.824 190 P CB 1.095 32.817 31.700 0.036 0.000 1.092 191 W N 0.350 121.645 121.300 -0.008 0.000 2.942 191 W HA 0.213 4.873 4.660 0.000 0.000 0.263 191 W C 0.937 177.348 176.519 -0.181 0.000 1.296 191 W CA 0.449 57.809 57.345 0.026 0.000 1.504 191 W CB 0.587 30.106 29.460 0.099 0.000 1.096 191 W HN 0.488 nan 8.180 nan 0.000 0.639 192 G N -1.296 107.428 108.800 -0.125 0.000 2.815 192 G HA2 0.451 4.412 3.960 0.001 0.000 0.305 192 G HA3 0.451 4.412 3.960 0.001 0.000 0.305 192 G C 0.029 174.627 174.900 -0.503 0.000 1.277 192 G CA 0.163 44.881 45.100 -0.637 0.000 0.795 192 G HN -0.135 nan 8.290 nan 0.000 0.528 193 A N -1.083 121.535 122.820 -0.336 0.000 1.942 193 A HA 0.637 4.957 4.320 0.001 0.000 0.209 193 A C 1.692 179.282 177.584 0.011 0.000 1.214 193 A CA 1.597 53.620 52.037 -0.023 0.000 0.686 193 A CB -0.305 18.750 19.000 0.092 0.000 0.871 193 A HN 1.754 nan 8.150 nan 0.000 0.460 194 A N 1.228 124.042 122.820 -0.010 0.000 3.078 194 A HA 0.332 4.653 4.320 0.001 0.000 0.279 194 A C 0.393 177.992 177.584 0.025 0.000 1.594 194 A CA -0.514 51.535 52.037 0.020 0.000 1.301 194 A CB -0.691 18.323 19.000 0.024 0.000 1.162 194 A HN 0.447 nan 8.150 nan 0.000 0.585 195 N N 1.511 120.236 118.700 0.042 0.000 2.364 195 N HA -0.159 4.582 4.740 0.001 0.000 0.183 195 N C 0.883 176.434 175.510 0.068 0.000 1.022 195 N CA 1.624 54.712 53.050 0.062 0.000 0.883 195 N CB -0.093 38.438 38.487 0.072 0.000 0.965 195 N HN 0.933 nan 8.380 nan 0.000 0.438 196 N N -0.347 118.394 118.700 0.068 0.000 2.200 196 N HA 0.064 4.804 4.740 0.001 0.000 0.224 196 N C -0.251 175.308 175.510 0.081 0.000 1.179 196 N CA -0.234 52.862 53.050 0.076 0.000 0.877 196 N CB 0.846 39.381 38.487 0.081 0.000 1.072 196 N HN -0.033 nan 8.380 nan 0.000 0.519 197 V N -1.226 118.739 119.914 0.085 0.000 2.531 197 V HA 0.524 4.645 4.120 0.001 0.000 0.301 197 V C -0.932 175.248 176.094 0.143 0.000 1.034 197 V CA -1.018 61.350 62.300 0.114 0.000 0.865 197 V CB 1.253 33.138 31.823 0.102 0.000 0.995 197 V HN 0.064 nan 8.190 nan 0.000 0.424 198 F N 6.481 126.427 119.950 -0.007 0.000 2.487 198 F HA 0.593 5.121 4.527 0.001 0.000 0.364 198 F C 0.903 176.828 175.800 0.208 0.000 1.126 198 F CA 1.190 59.176 58.000 -0.024 0.000 1.135 198 F CB 0.446 39.296 39.000 -0.250 0.000 1.127 198 F HN 1.002 nan 8.300 nan 0.000 0.559 199 T N 0.691 115.264 114.554 0.032 0.000 2.669 199 T HA 0.280 4.631 4.350 0.001 0.000 0.283 199 T C 0.221 175.020 174.700 0.165 0.000 1.019 199 T CA -0.635 61.581 62.100 0.194 0.000 1.039 199 T CB 1.240 70.165 68.868 0.094 0.000 1.374 199 T HN 0.570 nan 8.240 nan 0.000 0.523 200 N N -0.932 117.870 118.700 0.170 0.000 2.279 200 N HA 0.140 4.881 4.740 0.001 0.000 0.226 200 N C 1.122 176.669 175.510 0.061 0.000 1.126 200 N CA -0.493 52.616 53.050 0.098 0.000 0.846 200 N CB 0.313 38.865 38.487 0.108 0.000 1.050 200 N HN 0.657 nan 8.380 nan 0.000 0.502 201 E N 0.711 120.909 120.200 -0.004 0.000 2.130 201 E HA -0.251 4.100 4.350 0.001 0.000 0.196 201 E C 1.103 177.671 176.600 -0.054 0.000 0.998 201 E CA 1.075 57.460 56.400 -0.025 0.000 0.806 201 E CB -0.103 29.568 29.700 -0.049 0.000 0.738 201 E HN 0.523 nan 8.360 nan 0.000 0.459 202 F N 0.503 120.266 119.950 -0.311 0.000 2.091 202 F HA -0.299 4.229 4.527 0.001 0.000 0.299 202 F C 1.703 177.268 175.800 -0.391 0.000 1.103 202 F CA 1.868 59.599 58.000 -0.449 0.000 1.228 202 F CB -0.569 37.940 39.000 -0.818 0.000 0.984 202 F HN 0.090 nan 8.300 nan 0.000 0.477 203 Y N -0.245 119.906 120.300 -0.250 0.000 2.263 203 Y HA -0.080 4.470 4.550 0.001 0.000 0.292 203 Y C 2.352 178.145 175.900 -0.178 0.000 1.130 203 Y CA 1.098 59.035 58.100 -0.270 0.000 1.179 203 Y CB -0.831 37.529 38.460 -0.168 0.000 0.998 203 Y HN 0.059 nan 8.280 nan 0.000 0.532 204 L N -0.057 121.192 121.223 0.043 0.000 2.056 204 L HA -0.199 4.142 4.340 0.001 0.000 0.207 204 L C 1.876 178.771 176.870 0.042 0.000 1.078 204 L CA 1.471 56.331 54.840 0.034 0.000 0.749 204 L CB -0.538 41.541 42.059 0.034 0.000 0.901 204 L HN 0.328 nan 8.230 nan 0.000 0.433 205 N N -0.166 118.559 118.700 0.042 0.000 2.188 205 N HA -0.145 4.596 4.740 0.001 0.000 0.184 205 N C 1.982 177.715 175.510 0.373 0.000 1.018 205 N CA 0.665 53.827 53.050 0.187 0.000 0.858 205 N CB 0.016 38.627 38.487 0.205 0.000 0.989 205 N HN 0.273 nan 8.380 nan 0.000 0.426 206 L N 0.723 121.995 121.223 0.082 0.000 2.083 206 L HA -0.144 4.196 4.340 0.001 0.000 0.209 206 L C 1.776 178.738 176.870 0.154 0.000 1.083 206 L CA 1.190 56.026 54.840 -0.006 0.000 0.752 206 L CB -0.088 41.702 42.059 -0.449 0.000 0.899 206 L HN 0.222 nan 8.230 nan 0.000 0.433 207 L N -2.140 119.124 121.223 0.069 0.000 2.408 207 L HA 0.034 4.375 4.340 0.001 0.000 0.215 207 L C 1.685 178.589 176.870 0.057 0.000 1.081 207 L CA 0.554 55.418 54.840 0.040 0.000 0.840 207 L CB -0.249 41.804 42.059 -0.009 0.000 1.002 207 L HN 0.175 nan 8.230 nan 0.000 0.468 208 N N -1.004 117.731 118.700 0.059 0.000 2.409 208 N HA 0.006 4.746 4.740 0.001 0.000 0.174 208 N C 0.404 175.883 175.510 -0.052 0.000 1.037 208 N CA 0.061 53.118 53.050 0.011 0.000 0.898 208 N CB 0.496 38.992 38.487 0.014 0.000 1.010 208 N HN 0.203 nan 8.380 nan 0.000 0.445 209 E N 1.055 121.187 120.200 -0.114 0.000 2.351 209 E HA 0.117 4.467 4.350 0.001 0.000 0.255 209 E C -0.771 175.505 176.600 -0.540 0.000 1.188 209 E CA 0.161 56.296 56.400 -0.441 0.000 0.940 209 E CB 0.585 29.749 29.700 -0.893 0.000 1.094 209 E HN 0.110 nan 8.360 nan 0.000 0.474 210 D N 1.268 121.317 120.400 -0.585 0.000 2.427 210 D HA 0.178 4.818 4.640 0.001 0.000 0.226 210 D C -0.677 175.425 176.300 -0.330 0.000 1.076 210 D CA -0.190 53.626 54.000 -0.307 0.000 0.849 210 D CB 0.329 41.025 40.800 -0.174 0.000 1.052 210 D HN 0.170 nan 8.370 nan 0.000 0.515 211 W N 2.040 123.456 121.300 0.193 0.000 2.390 211 W HA 0.320 4.980 4.660 0.000 0.000 0.312 211 W C 0.797 177.499 176.519 0.305 0.000 1.123 211 W CA -0.911 56.601 57.345 0.278 0.000 1.202 211 W CB 1.571 31.264 29.460 0.389 0.000 1.251 211 W HN -0.032 nan 8.180 nan 0.000 0.511 212 K N 3.255 123.935 120.400 0.465 0.000 2.292 212 K HA 0.441 4.762 4.320 0.001 0.000 0.257 212 K C -1.314 175.294 176.600 0.012 0.000 0.940 212 K CA -1.078 55.335 56.287 0.209 0.000 0.811 212 K CB 1.301 33.856 32.500 0.092 0.000 1.120 212 K HN 0.476 nan 8.250 nan 0.000 0.428 213 L N 4.185 125.199 121.223 -0.347 0.000 2.315 213 L HA 0.267 4.608 4.340 0.001 0.000 0.283 213 L C -0.803 175.840 176.870 -0.379 0.000 1.089 213 L CA 0.862 55.240 54.840 -0.771 0.000 0.833 213 L CB 0.388 41.737 42.059 -1.183 0.000 1.170 213 L HN 0.703 nan 8.230 nan 0.000 0.442 214 E N 3.814 123.839 120.200 -0.292 0.000 2.410 214 E HA 0.486 4.837 4.350 0.001 0.000 0.269 214 E C -1.114 175.395 176.600 -0.151 0.000 0.937 214 E CA -1.139 55.160 56.400 -0.169 0.000 0.793 214 E CB 1.903 31.547 29.700 -0.094 0.000 1.314 214 E HN 0.426 nan 8.360 nan 0.000 0.447 215 K N 1.472 121.804 120.400 -0.113 0.000 2.138 215 K HA 0.294 4.614 4.320 0.001 0.000 0.263 215 K C -0.361 176.189 176.600 -0.084 0.000 0.965 215 K CA -0.673 55.553 56.287 -0.102 0.000 0.868 215 K CB 0.985 33.429 32.500 -0.092 0.000 1.083 215 K HN 0.442 nan 8.250 nan 0.000 0.443 216 N N 0.122 118.767 118.700 -0.092 0.000 2.566 216 N HA 0.108 4.849 4.740 0.001 0.000 0.299 216 N C -0.002 175.456 175.510 -0.086 0.000 1.277 216 N CA -0.516 52.485 53.050 -0.082 0.000 0.965 216 N CB 0.309 38.742 38.487 -0.091 0.000 1.142 216 N HN 0.312 nan 8.380 nan 0.000 0.596 217 D N -1.257 119.097 120.400 -0.077 0.000 2.348 217 D HA 0.037 4.677 4.640 0.001 0.000 0.216 217 D C 0.887 177.139 176.300 -0.080 0.000 0.970 217 D CA 0.760 54.719 54.000 -0.068 0.000 0.889 217 D CB -0.357 40.411 40.800 -0.053 0.000 0.912 217 D HN 0.659 nan 8.370 nan 0.000 0.524 218 A N 0.128 122.882 122.820 -0.110 0.000 2.307 218 A HA 0.037 4.357 4.320 0.001 0.000 0.218 218 A C 1.020 178.522 177.584 -0.137 0.000 1.228 218 A CA -0.055 51.906 52.037 -0.126 0.000 0.857 218 A CB -0.220 18.679 19.000 -0.168 0.000 0.897 218 A HN 0.135 nan 8.150 nan 0.000 0.495 219 N N -0.741 117.884 118.700 -0.124 0.000 2.936 219 N HA -0.140 4.601 4.740 0.001 0.000 0.236 219 N C -0.704 174.725 175.510 -0.135 0.000 0.930 219 N CA 0.662 53.645 53.050 -0.112 0.000 0.966 219 N CB -1.024 37.411 38.487 -0.085 0.000 1.090 219 N HN 0.574 nan 8.380 nan 0.000 0.592 220 N N 1.373 119.952 118.700 -0.202 0.000 2.493 220 N HA 0.164 4.905 4.740 0.001 0.000 0.275 220 N C -0.298 175.121 175.510 -0.153 0.000 1.186 220 N CA 0.201 53.111 53.050 -0.233 0.000 0.978 220 N CB 0.758 38.923 38.487 -0.535 0.000 1.184 220 N HN 0.159 nan 8.380 nan 0.000 0.487 221 E N 1.035 121.194 120.200 -0.068 0.000 2.197 221 E HA 0.173 4.524 4.350 0.001 0.000 0.281 221 E C -0.467 176.147 176.600 0.023 0.000 0.995 221 E CA -0.433 55.923 56.400 -0.074 0.000 0.808 221 E CB 1.184 30.796 29.700 -0.147 0.000 1.093 221 E HN 0.470 nan 8.360 nan 0.000 0.394 222 Q N 1.712 121.475 119.800 -0.062 0.000 2.456 222 Q HA 0.417 4.757 4.340 0.001 0.000 0.283 222 Q C -1.364 174.544 176.000 -0.155 0.000 1.084 222 Q CA -1.059 54.742 55.803 -0.004 0.000 0.801 222 Q CB 1.167 30.000 28.738 0.157 0.000 1.434 222 Q HN 0.384 nan 8.270 nan 0.000 0.419 223 W N 1.768 123.034 121.300 -0.056 0.000 2.358 223 W HA 0.367 5.027 4.660 0.000 0.000 0.307 223 W C -0.742 175.902 176.519 0.208 0.000 1.203 223 W CA 0.066 57.393 57.345 -0.030 0.000 1.279 223 W CB 0.930 30.221 29.460 -0.282 0.000 1.264 223 W HN 0.441 nan 8.180 nan 0.000 0.474 224 D N 1.763 122.432 120.400 0.448 0.000 2.248 224 D HA 0.320 4.960 4.640 0.001 0.000 0.246 224 D C 0.006 176.533 176.300 0.378 0.000 1.027 224 D CA -0.363 53.884 54.000 0.413 0.000 0.853 224 D CB 1.821 42.717 40.800 0.160 0.000 1.243 224 D HN 0.247 nan 8.370 nan 0.000 0.462 225 S N 0.154 115.954 115.700 0.167 0.000 2.722 225 S HA 0.292 4.763 4.470 0.001 0.000 0.292 225 S C 1.085 175.559 174.600 -0.210 0.000 1.135 225 S CA -0.675 57.359 58.200 -0.277 0.000 1.003 225 S CB 1.956 64.677 63.200 -0.800 0.000 1.067 225 S HN 0.447 nan 8.310 nan 0.000 0.546 226 K N 0.586 120.834 120.400 -0.252 0.000 2.148 226 K HA 0.007 4.328 4.320 0.001 0.000 0.204 226 K C 1.647 178.091 176.600 -0.260 0.000 1.050 226 K CA 1.507 57.673 56.287 -0.200 0.000 0.942 226 K CB -0.607 31.791 32.500 -0.170 0.000 0.724 226 K HN 0.380 nan 8.250 nan 0.000 0.446 227 S N 0.212 115.661 115.700 -0.417 0.000 2.595 227 S HA 0.067 4.538 4.470 0.001 0.000 0.235 227 S C 1.233 175.434 174.600 -0.666 0.000 0.974 227 S CA 0.771 58.609 58.200 -0.602 0.000 0.942 227 S CB -0.141 62.506 63.200 -0.922 0.000 0.766 227 S HN 0.763 nan 8.310 nan 0.000 0.536 228 G N 0.000 108.552 108.800 -0.413 0.000 2.159 228 G HA2 -0.222 3.738 3.960 0.001 0.000 0.227 228 G HA3 -0.222 3.738 3.960 0.001 0.000 0.227 228 G C -0.153 174.759 174.900 0.020 0.000 0.986 228 G CA -0.182 44.809 45.100 -0.180 0.000 0.651 228 G HN 0.425 nan 8.290 nan 0.000 0.523 229 Y N 0.007 120.349 120.300 0.069 0.000 2.374 229 Y HA 0.835 5.385 4.550 0.001 0.000 0.322 229 Y C 0.649 176.734 175.900 0.308 0.000 1.275 229 Y CA -1.187 57.018 58.100 0.176 0.000 1.307 229 Y CB 0.898 39.527 38.460 0.281 0.000 1.282 229 Y HN 0.422 nan 8.280 nan 0.000 0.509 230 M N 0.697 120.541 119.600 0.406 0.000 2.667 230 M HA 0.839 5.319 4.480 0.001 0.000 0.286 230 M C -1.548 174.740 176.300 -0.021 0.000 1.270 230 M CA -0.837 54.592 55.300 0.215 0.000 0.826 230 M CB 2.408 34.992 32.600 -0.027 0.000 1.743 230 M HN 0.331 nan 8.290 nan 0.000 0.460 231 M N 1.907 121.448 119.600 -0.098 0.000 2.421 231 M HA 0.544 5.025 4.480 0.001 0.000 0.287 231 M C -1.572 174.757 176.300 0.048 0.000 1.183 231 M CA -0.394 54.856 55.300 -0.083 0.000 0.916 231 M CB 2.357 34.690 32.600 -0.445 0.000 1.701 231 M HN 0.899 nan 8.290 nan 0.000 0.470 232 L N 3.183 124.481 121.223 0.126 0.000 2.439 232 L HA 0.268 4.608 4.340 0.001 0.000 0.261 232 L C -1.347 175.618 176.870 0.159 0.000 1.153 232 L CA -1.474 53.368 54.840 0.004 0.000 0.808 232 L CB 0.351 42.392 42.059 -0.029 0.000 1.126 232 L HN 0.430 nan 8.230 nan 0.000 0.460 233 P HA -0.185 nan 4.420 nan 0.000 0.216 233 P C 1.490 178.923 177.300 0.221 0.000 1.153 233 P CA 1.646 64.923 63.100 0.294 0.000 0.858 233 P CB 0.027 31.863 31.700 0.226 0.000 0.789 234 T N -3.957 110.701 114.554 0.173 0.000 2.833 234 T HA -0.142 4.208 4.350 0.001 0.000 0.269 234 T C 1.402 176.205 174.700 0.172 0.000 1.054 234 T CA 1.351 63.567 62.100 0.193 0.000 1.135 234 T CB -0.913 68.083 68.868 0.213 0.000 0.869 234 T HN 0.048 nan 8.240 nan 0.000 0.466 235 D N 0.280 120.799 120.400 0.198 0.000 2.103 235 D HA -0.021 4.619 4.640 0.001 0.000 0.199 235 D C 1.692 177.989 176.300 -0.004 0.000 0.978 235 D CA 0.980 55.107 54.000 0.212 0.000 0.829 235 D CB -0.555 40.472 40.800 0.378 0.000 0.981 235 D HN 0.480 nan 8.370 nan 0.000 0.464 236 Y N 1.699 121.857 120.300 -0.236 0.000 2.421 236 Y HA -0.195 4.355 4.550 0.000 0.000 0.292 236 Y C 2.365 178.083 175.900 -0.303 0.000 1.136 236 Y CA 1.384 59.181 58.100 -0.505 0.000 1.255 236 Y CB 0.004 37.851 38.460 -1.022 0.000 0.991 236 Y HN -0.058 nan 8.280 nan 0.000 0.552 237 S N -0.528 115.186 115.700 0.023 0.000 2.474 237 S HA -0.150 4.320 4.470 0.001 0.000 0.235 237 S C 1.729 176.370 174.600 0.068 0.000 0.997 237 S CA 1.097 59.348 58.200 0.085 0.000 0.949 237 S CB -0.789 62.523 63.200 0.188 0.000 0.766 237 S HN 0.556 nan 8.310 nan 0.000 0.517 238 L N 0.873 122.074 121.223 -0.035 0.000 2.291 238 L HA 0.152 4.492 4.340 0.001 0.000 0.214 238 L C 2.225 179.061 176.870 -0.058 0.000 1.120 238 L CA 1.034 55.853 54.840 -0.034 0.000 0.799 238 L CB -0.567 41.416 42.059 -0.128 0.000 0.925 238 L HN 0.526 nan 8.230 nan 0.000 0.446 239 I N -4.903 115.523 120.570 -0.240 0.000 3.968 239 I HA 0.017 4.187 4.170 0.001 0.000 0.328 239 I C 1.979 177.957 176.117 -0.231 0.000 1.290 239 I CA 0.256 61.387 61.300 -0.282 0.000 1.163 239 I CB -0.037 37.687 38.000 -0.459 0.000 1.024 239 I HN 0.112 nan 8.210 nan 0.000 0.413 240 Q N 1.168 120.865 119.800 -0.171 0.000 2.250 240 Q HA 0.052 4.393 4.340 0.001 0.000 0.200 240 Q C 0.515 176.513 176.000 -0.003 0.000 0.941 240 Q CA 0.557 56.321 55.803 -0.066 0.000 0.872 240 Q CB 0.276 29.021 28.738 0.012 0.000 0.965 240 Q HN 0.504 nan 8.270 nan 0.000 0.480 241 D N 1.669 122.092 120.400 0.038 0.000 2.325 241 D HA 0.028 4.668 4.640 0.001 0.000 0.251 241 D C -1.648 174.642 176.300 -0.017 0.000 1.196 241 D CA -1.932 52.073 54.000 0.009 0.000 0.866 241 D CB 1.423 42.221 40.800 -0.003 0.000 1.101 241 D HN -0.012 nan 8.370 nan 0.000 0.476 242 P HA -0.179 nan 4.420 nan 0.000 0.218 242 P C 1.053 178.323 177.300 -0.049 0.000 1.146 242 P CA 1.062 64.136 63.100 -0.042 0.000 0.813 242 P CB 0.532 32.208 31.700 -0.040 0.000 0.778 243 K N -1.660 118.689 120.400 -0.085 0.000 2.137 243 K HA -0.064 4.256 4.320 0.001 0.000 0.202 243 K C 2.274 178.866 176.600 -0.012 0.000 1.052 243 K CA 0.864 57.094 56.287 -0.096 0.000 0.961 243 K CB -0.278 32.109 32.500 -0.187 0.000 0.741 243 K HN -0.014 nan 8.250 nan 0.000 0.452 244 Y N 0.708 120.977 120.300 -0.052 0.000 2.314 244 Y HA -0.101 4.449 4.550 0.001 0.000 0.293 244 Y C 1.933 177.779 175.900 -0.090 0.000 1.129 244 Y CA 0.284 58.347 58.100 -0.061 0.000 1.201 244 Y CB -0.390 38.048 38.460 -0.036 0.000 0.999 244 Y HN 0.056 nan 8.280 nan 0.000 0.541 245 L N 0.053 121.321 121.223 0.074 0.000 2.131 245 L HA -0.184 4.157 4.340 0.001 0.000 0.210 245 L C 2.101 178.935 176.870 -0.061 0.000 1.092 245 L CA 2.363 57.190 54.840 -0.022 0.000 0.759 245 L CB -0.782 41.251 42.059 -0.044 0.000 0.903 245 L HN 0.359 nan 8.230 nan 0.000 0.435 246 S N -0.764 114.900 115.700 -0.061 0.000 2.453 246 S HA -0.048 4.423 4.470 0.001 0.000 0.231 246 S C 1.835 176.336 174.600 -0.165 0.000 1.005 246 S CA 0.727 58.871 58.200 -0.093 0.000 0.949 246 S CB -0.406 62.751 63.200 -0.072 0.000 0.774 246 S HN 0.547 nan 8.310 nan 0.000 0.510 247 I N 0.868 121.321 120.570 -0.195 0.000 2.852 247 I HA 0.042 4.212 4.170 0.001 0.000 0.264 247 I C 2.105 177.865 176.117 -0.596 0.000 1.179 247 I CA 0.263 61.312 61.300 -0.418 0.000 1.480 247 I CB -0.158 37.657 38.000 -0.309 0.000 1.111 247 I HN 0.160 nan 8.210 nan 0.000 0.441 248 V N 1.130 120.878 119.914 -0.276 0.000 2.379 248 V HA -0.218 3.903 4.120 0.001 0.000 0.245 248 V C 2.440 178.416 176.094 -0.198 0.000 1.044 248 V CA 1.737 63.950 62.300 -0.143 0.000 1.036 248 V CB -0.530 31.305 31.823 0.021 0.000 0.664 248 V HN 0.335 nan 8.190 nan 0.000 0.453 249 K N -0.262 120.037 120.400 -0.168 0.000 2.147 249 K HA -0.235 4.086 4.320 0.001 0.000 0.205 249 K C 2.187 178.697 176.600 -0.151 0.000 1.049 249 K CA 1.689 57.900 56.287 -0.126 0.000 0.936 249 K CB -0.058 32.381 32.500 -0.101 0.000 0.722 249 K HN 0.541 nan 8.250 nan 0.000 0.446 250 E N -0.251 119.803 120.200 -0.244 0.000 2.047 250 E HA -0.177 4.174 4.350 0.001 0.000 0.191 250 E C 1.390 177.927 176.600 -0.105 0.000 0.987 250 E CA 1.107 57.382 56.400 -0.208 0.000 0.799 250 E CB 0.049 29.559 29.700 -0.318 0.000 0.752 250 E HN 0.262 nan 8.360 nan 0.000 0.449 251 Y N -0.276 119.834 120.300 -0.317 0.000 2.509 251 Y HA 0.144 4.694 4.550 0.001 0.000 0.293 251 Y C 2.004 177.687 175.900 -0.361 0.000 1.133 251 Y CA 0.520 58.345 58.100 -0.458 0.000 1.283 251 Y CB -0.722 37.056 38.460 -1.137 0.000 1.001 251 Y HN 0.163 nan 8.280 nan 0.000 0.555 252 A N -0.030 122.727 122.820 -0.105 0.000 1.970 252 A HA -0.095 4.225 4.320 0.001 0.000 0.216 252 A C 1.957 179.534 177.584 -0.012 0.000 1.170 252 A CA 1.317 53.341 52.037 -0.021 0.000 0.645 252 A CB -0.323 18.674 19.000 -0.004 0.000 0.816 252 A HN 0.304 nan 8.150 nan 0.000 0.447 253 N N -0.088 118.600 118.700 -0.020 0.000 2.336 253 N HA 0.019 4.759 4.740 0.001 0.000 0.177 253 N C -0.383 175.127 175.510 -0.001 0.000 1.018 253 N CA 0.896 53.939 53.050 -0.011 0.000 0.878 253 N CB 0.128 38.604 38.487 -0.018 0.000 0.997 253 N HN 0.385 nan 8.380 nan 0.000 0.433 254 D N -0.227 120.185 120.400 0.020 0.000 2.473 254 D HA 0.124 4.765 4.640 0.001 0.000 0.253 254 D C 0.270 176.596 176.300 0.043 0.000 1.233 254 D CA -0.254 53.761 54.000 0.026 0.000 0.908 254 D CB 1.260 42.088 40.800 0.048 0.000 1.170 254 D HN -0.058 nan 8.370 nan 0.000 0.558 255 Q N 2.317 122.099 119.800 -0.030 0.000 2.172 255 Q HA -0.110 4.230 4.340 0.001 0.000 0.200 255 Q C 0.422 176.304 176.000 -0.197 0.000 0.964 255 Q CA 1.132 56.879 55.803 -0.093 0.000 0.855 255 Q CB 0.406 28.982 28.738 -0.270 0.000 0.918 255 Q HN 0.438 nan 8.270 nan 0.000 0.444 256 D N 0.249 120.554 120.400 -0.158 0.000 2.178 256 D HA -0.139 4.502 4.640 0.001 0.000 0.202 256 D C 1.636 177.960 176.300 0.040 0.000 0.974 256 D CA 0.929 54.877 54.000 -0.085 0.000 0.841 256 D CB 0.043 40.815 40.800 -0.048 0.000 0.953 256 D HN 0.056 nan 8.370 nan 0.000 0.478 257 K N 0.331 120.773 120.400 0.070 0.000 2.155 257 K HA -0.074 4.246 4.320 0.001 0.000 0.203 257 K C 1.741 178.391 176.600 0.083 0.000 1.052 257 K CA 0.413 56.775 56.287 0.124 0.000 0.948 257 K CB -0.576 32.036 32.500 0.186 0.000 0.728 257 K HN 0.066 nan 8.250 nan 0.000 0.448 258 F N 0.094 119.935 119.950 -0.182 0.000 2.128 258 F HA 0.019 4.546 4.527 0.001 0.000 0.295 258 F C 1.636 177.461 175.800 0.041 0.000 1.100 258 F CA 1.169 58.869 58.000 -0.499 0.000 1.260 258 F CB -0.754 37.991 39.000 -0.425 0.000 1.009 258 F HN 0.027 nan 8.300 nan 0.000 0.476 259 F N 0.853 120.567 119.950 -0.394 0.000 2.161 259 F HA -0.224 4.304 4.527 0.001 0.000 0.300 259 F C 2.454 178.160 175.800 -0.157 0.000 1.089 259 F CA 1.057 58.854 58.000 -0.339 0.000 1.282 259 F CB -0.270 38.636 39.000 -0.156 0.000 1.010 259 F HN -0.060 nan 8.300 nan 0.000 0.485 260 K N -0.039 120.424 120.400 0.105 0.000 2.057 260 K HA -0.152 4.168 4.320 0.001 0.000 0.206 260 K C 1.438 178.064 176.600 0.043 0.000 1.050 260 K CA 1.436 57.762 56.287 0.066 0.000 0.935 260 K CB -0.266 32.276 32.500 0.070 0.000 0.715 260 K HN 0.182 nan 8.250 nan 0.000 0.439 261 D N 0.301 120.725 120.400 0.040 0.000 2.149 261 D HA -0.118 4.522 4.640 0.001 0.000 0.201 261 D C 1.626 177.961 176.300 0.059 0.000 0.972 261 D CA 0.674 54.712 54.000 0.063 0.000 0.835 261 D CB -0.226 40.642 40.800 0.114 0.000 0.966 261 D HN 0.068 nan 8.370 nan 0.000 0.476 262 F N 2.241 122.112 119.950 -0.132 0.000 2.075 262 F HA -0.245 4.283 4.527 0.001 0.000 0.297 262 F C 2.437 178.202 175.800 -0.058 0.000 1.113 262 F CA 2.010 59.941 58.000 -0.116 0.000 1.218 262 F CB -0.307 38.495 39.000 -0.330 0.000 0.984 262 F HN -0.074 nan 8.300 nan 0.000 0.472 263 S N 0.299 115.994 115.700 -0.008 0.000 2.400 263 S HA -0.219 4.251 4.470 0.001 0.000 0.232 263 S C 1.940 176.502 174.600 -0.063 0.000 1.025 263 S CA 1.269 59.441 58.200 -0.046 0.000 0.993 263 S CB -0.622 62.576 63.200 -0.004 0.000 0.808 263 S HN 0.432 nan 8.310 nan 0.000 0.478 264 K N 1.594 121.966 120.400 -0.048 0.000 2.031 264 K HA 0.127 4.447 4.320 0.001 0.000 0.205 264 K C 2.613 179.177 176.600 -0.059 0.000 1.049 264 K CA 1.190 57.454 56.287 -0.038 0.000 0.939 264 K CB -0.542 31.955 32.500 -0.006 0.000 0.717 264 K HN 0.461 nan 8.250 nan 0.000 0.438 265 A N 0.834 123.608 122.820 -0.077 0.000 1.897 265 A HA -0.135 4.186 4.320 0.001 0.000 0.215 265 A C 1.977 179.491 177.584 -0.118 0.000 1.181 265 A CA 0.946 52.937 52.037 -0.077 0.000 0.620 265 A CB -0.588 18.381 19.000 -0.051 0.000 0.821 265 A HN 0.260 nan 8.150 nan 0.000 0.443 266 F N 0.772 120.431 119.950 -0.485 0.000 2.146 266 F HA -0.101 4.426 4.527 0.001 0.000 0.298 266 F C 2.206 177.878 175.800 -0.213 0.000 1.096 266 F CA 1.874 59.578 58.000 -0.493 0.000 1.275 266 F CB -0.275 38.166 39.000 -0.931 0.000 1.008 266 F HN 0.436 nan 8.300 nan 0.000 0.480 267 E N 0.215 120.335 120.200 -0.134 0.000 2.051 267 E HA -0.288 4.062 4.350 0.001 0.000 0.192 267 E C 2.383 178.883 176.600 -0.166 0.000 0.991 267 E CA 1.417 57.733 56.400 -0.139 0.000 0.799 267 E CB -0.247 29.403 29.700 -0.084 0.000 0.748 267 E HN 0.355 nan 8.360 nan 0.000 0.449 268 K N 0.625 120.949 120.400 -0.128 0.000 2.063 268 K HA -0.160 4.160 4.320 0.001 0.000 0.208 268 K C 2.348 178.865 176.600 -0.138 0.000 1.048 268 K CA 0.971 57.193 56.287 -0.108 0.000 0.928 268 K CB -0.191 32.277 32.500 -0.054 0.000 0.713 268 K HN 0.230 nan 8.250 nan 0.000 0.442 269 L N 1.209 122.356 121.223 -0.127 0.000 2.012 269 L HA -0.198 4.142 4.340 0.001 0.000 0.210 269 L C 2.161 178.926 176.870 -0.175 0.000 1.073 269 L CA 1.480 56.266 54.840 -0.089 0.000 0.748 269 L CB -0.265 41.777 42.059 -0.029 0.000 0.891 269 L HN 0.317 nan 8.230 nan 0.000 0.431 270 L N -0.969 120.092 121.223 -0.270 0.000 2.291 270 L HA -0.149 4.192 4.340 0.001 0.000 0.214 270 L C 1.959 178.728 176.870 -0.169 0.000 1.120 270 L CA 0.838 55.545 54.840 -0.222 0.000 0.799 270 L CB -0.304 41.603 42.059 -0.253 0.000 0.925 270 L HN 0.288 nan 8.230 nan 0.000 0.446 271 E N -0.650 119.445 120.200 -0.175 0.000 2.474 271 E HA 0.032 4.382 4.350 0.001 0.000 0.195 271 E C 0.044 176.498 176.600 -0.244 0.000 1.039 271 E CA -0.359 55.975 56.400 -0.109 0.000 0.881 271 E CB 0.248 29.940 29.700 -0.013 0.000 0.970 271 E HN 0.318 nan 8.360 nan 0.000 0.486 272 N N 0.889 119.320 118.700 -0.448 0.000 2.411 272 N HA -0.017 4.724 4.740 0.001 0.000 0.265 272 N C 0.794 175.587 175.510 -1.196 0.000 1.266 272 N CA 1.224 53.697 53.050 -0.962 0.000 0.889 272 N CB 1.037 38.785 38.487 -1.231 0.000 1.069 272 N HN 0.331 nan 8.380 nan 0.000 0.476 273 G N 1.857 110.081 108.800 -0.959 0.000 2.157 273 G HA2 -0.247 3.713 3.960 0.001 0.000 0.248 273 G HA3 -0.247 3.713 3.960 0.001 0.000 0.248 273 G C 0.015 174.799 174.900 -0.194 0.000 0.979 273 G CA -0.125 44.766 45.100 -0.347 0.000 0.650 273 G HN 0.548 nan 8.290 nan 0.000 0.529 274 I N 1.068 121.448 120.570 -0.315 0.000 2.474 274 I HA 0.507 4.678 4.170 0.001 0.000 0.294 274 I C -0.088 175.726 176.117 -0.505 0.000 1.005 274 I CA -0.750 60.282 61.300 -0.447 0.000 1.113 274 I CB 2.270 39.923 38.000 -0.579 0.000 1.289 274 I HN -0.023 nan 8.210 nan 0.000 0.436 275 T N 5.838 120.101 114.554 -0.484 0.000 2.770 275 T HA 0.507 4.858 4.350 0.001 0.000 0.283 275 T C -0.554 173.903 174.700 -0.405 0.000 0.988 275 T CA -0.331 61.580 62.100 -0.314 0.000 0.957 275 T CB 0.350 69.124 68.868 -0.157 0.000 0.930 275 T HN 0.095 nan 8.240 nan 0.000 0.443 276 F N 4.056 123.966 119.950 -0.066 0.000 2.411 276 F HA 0.423 4.950 4.527 0.001 0.000 0.350 276 F C -1.704 174.065 175.800 -0.051 0.000 1.114 276 F CA -2.392 55.568 58.000 -0.068 0.000 1.135 276 F CB 0.326 39.261 39.000 -0.109 0.000 1.120 276 F HN 0.340 nan 8.300 nan 0.000 0.495 277 P HA 0.128 nan 4.420 nan 0.000 0.272 277 P C -0.085 177.254 177.300 0.065 0.000 1.230 277 P CA -0.429 62.709 63.100 0.063 0.000 0.788 277 P CB 0.763 32.494 31.700 0.050 0.000 0.949 278 K N 0.850 121.271 120.400 0.035 0.000 2.551 278 K HA -0.048 4.273 4.320 0.001 0.000 0.192 278 K C 1.053 177.659 176.600 0.009 0.000 1.027 278 K CA 0.572 56.869 56.287 0.018 0.000 1.059 278 K CB -0.152 32.353 32.500 0.008 0.000 0.831 278 K HN 0.522 nan 8.250 nan 0.000 0.508 279 D N -0.402 120.010 120.400 0.020 0.000 2.367 279 D HA 0.007 4.648 4.640 0.001 0.000 0.207 279 D C 0.271 176.584 176.300 0.022 0.000 1.034 279 D CA -0.116 53.895 54.000 0.019 0.000 0.861 279 D CB 0.192 41.007 40.800 0.026 0.000 0.943 279 D HN -0.005 nan 8.370 nan 0.000 0.515 280 A N 2.526 125.361 122.820 0.025 0.000 2.462 280 A HA 0.380 4.700 4.320 0.001 0.000 0.243 280 A C -1.795 175.758 177.584 -0.052 0.000 1.076 280 A CA -0.862 51.184 52.037 0.016 0.000 0.773 280 A CB -0.238 18.799 19.000 0.062 0.000 1.010 280 A HN 0.199 nan 8.150 nan 0.000 0.493 281 P HA 0.099 nan 4.420 nan 0.000 0.272 281 P C 0.103 177.239 177.300 -0.272 0.000 1.223 281 P CA -0.153 62.886 63.100 -0.102 0.000 0.784 281 P CB 0.701 32.411 31.700 0.017 0.000 0.923 282 S N 2.673 118.244 115.700 -0.215 0.000 2.568 282 S HA 0.159 4.629 4.470 0.001 0.000 0.282 282 S C -1.891 172.453 174.600 -0.427 0.000 1.338 282 S CA -1.069 56.970 58.200 -0.268 0.000 1.045 282 S CB -0.677 62.429 63.200 -0.156 0.000 0.873 282 S HN 0.328 nan 8.310 nan 0.000 0.516 283 P HA 0.016 nan 4.420 nan 0.000 0.263 283 P C -0.769 176.341 177.300 -0.316 0.000 1.175 283 P CA 0.201 62.994 63.100 -0.512 0.000 0.761 283 P CB -0.029 31.450 31.700 -0.369 0.000 0.794 284 F N 2.544 122.390 119.950 -0.174 0.000 2.399 284 F HA 0.315 4.842 4.527 0.001 0.000 0.342 284 F C 1.130 176.695 175.800 -0.393 0.000 1.106 284 F CA -0.603 57.248 58.000 -0.249 0.000 1.196 284 F CB 0.278 39.048 39.000 -0.383 0.000 1.163 284 F HN 0.122 nan 8.300 nan 0.000 0.547 285 I N 4.485 124.987 120.570 -0.113 0.000 2.420 285 I HA 0.208 4.379 4.170 0.001 0.000 0.282 285 I C -0.691 175.362 176.117 -0.107 0.000 1.019 285 I CA -0.550 60.680 61.300 -0.116 0.000 1.130 285 I CB 0.591 38.567 38.000 -0.039 0.000 1.262 285 I HN 0.322 nan 8.210 nan 0.000 0.454 286 F N 4.811 124.793 119.950 0.053 0.000 2.382 286 F HA 0.296 4.824 4.527 0.001 0.000 0.331 286 F C 0.966 176.593 175.800 -0.288 0.000 1.121 286 F CA -0.433 57.423 58.000 -0.239 0.000 1.183 286 F CB 0.571 39.118 39.000 -0.755 0.000 1.207 286 F HN 0.240 nan 8.300 nan 0.000 0.555 287 K N 0.683 121.028 120.400 -0.091 0.000 2.205 287 K HA 0.341 4.662 4.320 0.001 0.000 0.279 287 K C 0.171 176.693 176.600 -0.129 0.000 1.027 287 K CA -0.616 55.635 56.287 -0.060 0.000 0.932 287 K CB 0.878 33.388 32.500 0.017 0.000 1.032 287 K HN 0.740 nan 8.250 nan 0.000 0.466 288 T N -0.265 114.318 114.554 0.048 0.000 2.754 288 T HA 0.082 4.432 4.350 0.001 0.000 0.286 288 T C 1.153 175.956 174.700 0.172 0.000 0.997 288 T CA -0.686 61.535 62.100 0.201 0.000 0.982 288 T CB 0.387 69.355 68.868 0.167 0.000 1.027 288 T HN 0.208 nan 8.240 nan 0.000 0.529 289 L N 0.281 121.618 121.223 0.190 0.000 2.093 289 L HA 0.098 4.438 4.340 0.001 0.000 0.208 289 L C 2.803 179.726 176.870 0.089 0.000 1.085 289 L CA 1.599 56.516 54.840 0.127 0.000 0.755 289 L CB -1.426 40.696 42.059 0.105 0.000 0.904 289 L HN 0.916 nan 8.230 nan 0.000 0.435 290 E N -0.375 119.877 120.200 0.086 0.000 2.110 290 E HA -0.243 4.108 4.350 0.001 0.000 0.193 290 E C 1.901 178.537 176.600 0.060 0.000 0.988 290 E CA 1.133 57.573 56.400 0.068 0.000 0.804 290 E CB 0.091 29.832 29.700 0.067 0.000 0.745 290 E HN 0.517 nan 8.360 nan 0.000 0.458 291 E N -0.251 119.988 120.200 0.065 0.000 2.268 291 E HA -0.149 4.202 4.350 0.001 0.000 0.195 291 E C 1.093 177.722 176.600 0.049 0.000 0.995 291 E CA 0.668 57.100 56.400 0.054 0.000 0.836 291 E CB 0.197 29.929 29.700 0.053 0.000 0.763 291 E HN 0.290 nan 8.360 nan 0.000 0.491 292 Q N -1.225 118.607 119.800 0.053 0.000 2.189 292 Q HA 0.192 4.532 4.340 0.001 0.000 0.221 292 Q C 0.717 176.743 176.000 0.043 0.000 0.848 292 Q CA 0.281 56.113 55.803 0.047 0.000 1.007 292 Q CB 1.397 30.165 28.738 0.050 0.000 1.116 292 Q HN 0.330 nan 8.270 nan 0.000 0.481 293 G N 0.164 108.990 108.800 0.042 0.000 2.225 293 G HA2 -0.293 3.668 3.960 0.001 0.000 0.254 293 G HA3 -0.293 3.668 3.960 0.001 0.000 0.254 293 G C 0.124 175.047 174.900 0.039 0.000 0.988 293 G CA 0.031 45.154 45.100 0.038 0.000 0.625 293 G HN 0.233 nan 8.290 nan 0.000 0.527 294 L N 0.000 121.250 121.223 0.045 0.000 2.949 294 L HA 0.000 4.340 4.340 0.001 0.000 0.249 294 L CA 0.000 54.868 54.840 0.046 0.000 0.813 294 L CB 0.000 42.090 42.059 0.051 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502