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 2zcp_1_B DATA FIRST_RESID 1 DATA SEQUENCE MTMMDMNFKY CHKIMKKHSK SFSYAFDLLP EDQRKAVWAI YAVCRKIDDS DATA SEQUENCE IDVYGDIQFL NQIKEDIQSI EKYPYEYHHF QSDRRIMMAL QHVAQHKNIA DATA SEQUENCE FQSFYNLIDT VYKDQHFTMF ETDAELFGYC YGVAGTVGEV LTPILSDHET DATA SEQUENCE HQTYDVARRL GESLQLINIL RDVGEDFENE RIYFSKQRLK QYEVDIAEVY DATA SEQUENCE QNGVNNHYID LWEYYAAIAE KDFRDVMDQI KVFSIEAQPI IELAARIYIE DATA SEQUENCE ILDEVRQANY TLHERVFVEK RKKAKLFHEI NSKY 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.332 176.300 0.054 0.000 1.140 1 M CA 0.000 55.332 55.300 0.054 0.000 0.988 1 M CB 0.000 32.635 32.600 0.058 0.000 1.302 2 T N 1.275 115.866 114.554 0.061 0.000 2.810 2 T HA 0.413 4.764 4.350 0.001 0.000 0.277 2 T C 1.217 175.957 174.700 0.068 0.000 0.973 2 T CA -0.862 61.273 62.100 0.059 0.000 0.949 2 T CB 0.717 69.621 68.868 0.059 0.000 1.075 2 T HN 0.743 nan 8.240 nan 0.000 0.537 3 M N -0.265 119.372 119.600 0.062 0.000 2.086 3 M HA -0.037 4.443 4.480 0.001 0.000 0.261 3 M C 2.306 178.652 176.300 0.078 0.000 1.067 3 M CA 1.600 56.938 55.300 0.062 0.000 1.116 3 M CB -1.263 31.372 32.600 0.059 0.000 1.348 3 M HN 0.678 nan 8.290 nan 0.000 0.407 4 M N 1.422 121.073 119.600 0.085 0.000 2.080 4 M HA -0.197 4.283 4.480 0.001 0.000 0.260 4 M C 1.415 177.845 176.300 0.217 0.000 1.068 4 M CA 1.881 57.243 55.300 0.104 0.000 1.109 4 M CB -0.887 31.744 32.600 0.052 0.000 1.342 4 M HN 0.156 nan 8.290 nan 0.000 0.405 5 D N -0.570 119.946 120.400 0.193 0.000 2.158 5 D HA -0.211 4.429 4.640 0.001 0.000 0.197 5 D C 2.036 178.487 176.300 0.251 0.000 0.995 5 D CA 1.596 55.740 54.000 0.240 0.000 0.846 5 D CB -0.301 40.589 40.800 0.150 0.000 0.941 5 D HN 0.459 nan 8.370 nan 0.000 0.456 6 M N 0.362 120.062 119.600 0.165 0.000 2.132 6 M HA -0.123 4.358 4.480 0.001 0.000 0.263 6 M C 1.792 178.185 176.300 0.155 0.000 1.065 6 M CA 0.832 56.214 55.300 0.136 0.000 1.122 6 M CB -0.062 32.583 32.600 0.075 0.000 1.365 6 M HN -0.072 nan 8.290 nan 0.000 0.411 7 N N 0.302 119.072 118.700 0.116 0.000 2.104 7 N HA -0.135 4.606 4.740 0.001 0.000 0.190 7 N C 1.493 177.073 175.510 0.116 0.000 1.024 7 N CA 1.545 54.632 53.050 0.061 0.000 0.853 7 N CB -0.508 37.931 38.487 -0.080 0.000 1.008 7 N HN 0.268 nan 8.380 nan 0.000 0.424 8 F N 1.482 121.568 119.950 0.227 0.000 2.293 8 F HA -0.002 4.526 4.527 0.001 0.000 0.300 8 F C 2.305 178.312 175.800 0.346 0.000 1.086 8 F CA 0.787 58.990 58.000 0.339 0.000 1.375 8 F CB -0.041 39.176 39.000 0.362 0.000 1.045 8 F HN -0.086 nan 8.300 nan 0.000 0.516 9 K N -0.289 120.349 120.400 0.396 0.000 2.097 9 K HA -0.216 4.105 4.320 0.001 0.000 0.205 9 K C 2.082 178.761 176.600 0.131 0.000 1.050 9 K CA 1.266 57.674 56.287 0.202 0.000 0.938 9 K CB -0.805 31.794 32.500 0.164 0.000 0.718 9 K HN 0.356 nan 8.250 nan 0.000 0.442 10 Y N 0.486 120.816 120.300 0.049 0.000 2.293 10 Y HA -0.191 4.360 4.550 0.001 0.000 0.291 10 Y C 2.228 178.149 175.900 0.036 0.000 1.137 10 Y CA 1.097 59.207 58.100 0.016 0.000 1.202 10 Y CB -0.436 38.036 38.460 0.020 0.000 0.990 10 Y HN 0.045 nan 8.280 nan 0.000 0.537 11 C N -0.458 118.877 119.300 0.059 0.000 2.466 11 C HA -0.145 4.316 4.460 0.001 0.000 0.278 11 C C 2.698 177.683 174.990 -0.010 0.000 1.288 11 C CA 1.474 60.506 59.018 0.024 0.000 1.722 11 C CB -1.506 26.382 27.740 0.247 0.000 2.017 11 C HN 0.718 nan 8.230 nan 0.000 0.488 12 H N 0.647 119.519 119.070 -0.330 0.000 2.353 12 H HA -0.160 4.396 4.556 0.001 0.000 0.300 12 H C 2.387 177.370 175.328 -0.576 0.000 1.090 12 H CA 1.280 56.718 56.048 -1.017 0.000 1.327 12 H CB -0.036 28.616 29.762 -1.851 0.000 1.383 12 H HN 0.215 nan 8.280 nan 0.000 0.508 13 K N 1.332 121.509 120.400 -0.372 0.000 2.026 13 K HA -0.116 4.204 4.320 0.001 0.000 0.208 13 K C 2.286 178.761 176.600 -0.208 0.000 1.048 13 K CA 1.291 57.381 56.287 -0.329 0.000 0.929 13 K CB -0.458 31.929 32.500 -0.188 0.000 0.713 13 K HN 0.431 nan 8.250 nan 0.000 0.439 14 I N 0.755 121.219 120.570 -0.177 0.000 2.248 14 I HA -0.312 3.858 4.170 0.001 0.000 0.248 14 I C 2.699 178.909 176.117 0.156 0.000 1.107 14 I CA 1.304 62.608 61.300 0.007 0.000 1.373 14 I CB -0.192 37.758 38.000 -0.084 0.000 1.055 14 I HN 0.263 nan 8.210 nan 0.000 0.418 15 M N 0.566 120.144 119.600 -0.037 0.000 2.200 15 M HA -0.176 4.305 4.480 0.001 0.000 0.265 15 M C 2.206 178.372 176.300 -0.224 0.000 1.066 15 M CA 1.687 56.792 55.300 -0.326 0.000 1.127 15 M CB -0.018 32.310 32.600 -0.454 0.000 1.379 15 M HN 0.015 nan 8.290 nan 0.000 0.420 16 K N 0.004 120.293 120.400 -0.186 0.000 2.097 16 K HA -0.202 4.119 4.320 0.001 0.000 0.206 16 K C 2.016 178.538 176.600 -0.131 0.000 1.049 16 K CA 1.311 57.499 56.287 -0.165 0.000 0.933 16 K CB -0.128 32.209 32.500 -0.272 0.000 0.717 16 K HN 0.141 nan 8.250 nan 0.000 0.442 17 K N 0.644 120.960 120.400 -0.139 0.000 2.001 17 K HA -0.110 4.210 4.320 0.001 0.000 0.208 17 K C 1.823 178.291 176.600 -0.219 0.000 1.048 17 K CA 1.533 57.694 56.287 -0.210 0.000 0.932 17 K CB -0.023 32.294 32.500 -0.305 0.000 0.715 17 K HN 0.301 nan 8.250 nan 0.000 0.437 18 H N -1.645 117.452 119.070 0.044 0.000 2.547 18 H HA 0.141 4.698 4.556 0.001 0.000 0.272 18 H C 0.316 175.731 175.328 0.144 0.000 0.971 18 H CA 0.517 56.638 56.048 0.122 0.000 1.245 18 H CB 0.502 30.403 29.762 0.231 0.000 1.440 18 H HN 0.044 nan 8.280 nan 0.000 0.540 19 S N 1.290 117.107 115.700 0.195 0.000 3.158 19 S HA 0.161 4.632 4.470 0.001 0.000 0.215 19 S C 0.881 175.518 174.600 0.063 0.000 1.359 19 S CA -0.563 57.740 58.200 0.171 0.000 0.974 19 S CB 0.128 63.368 63.200 0.066 0.000 1.336 19 S HN 0.122 nan 8.310 nan 0.000 0.488 20 K N 1.295 121.711 120.400 0.026 0.000 2.032 20 K HA -0.037 4.284 4.320 0.001 0.000 0.209 20 K C 2.188 178.744 176.600 -0.073 0.000 1.048 20 K CA 1.870 58.127 56.287 -0.049 0.000 0.927 20 K CB -0.333 32.100 32.500 -0.112 0.000 0.712 20 K HN 0.457 nan 8.250 nan 0.000 0.441 21 S N 0.053 115.674 115.700 -0.131 0.000 2.368 21 S HA -0.060 4.410 4.470 0.001 0.000 0.225 21 S C 1.569 175.884 174.600 -0.475 0.000 1.030 21 S CA 1.273 59.261 58.200 -0.353 0.000 0.999 21 S CB -0.254 62.619 63.200 -0.545 0.000 0.844 21 S HN 0.173 nan 8.310 nan 0.000 0.459 22 F N 0.739 120.771 119.950 0.137 0.000 2.622 22 F HA 0.295 4.822 4.527 0.001 0.000 0.288 22 F C 2.556 178.434 175.800 0.131 0.000 1.120 22 F CA 0.012 58.084 58.000 0.121 0.000 1.423 22 F CB -0.945 38.194 39.000 0.232 0.000 1.127 22 F HN 0.137 nan 8.300 nan 0.000 0.588 23 S N 0.053 115.897 115.700 0.239 0.000 2.380 23 S HA -0.344 4.126 4.470 0.001 0.000 0.229 23 S C 2.181 176.879 174.600 0.164 0.000 1.043 23 S CA 1.776 60.078 58.200 0.170 0.000 1.038 23 S CB -0.735 62.502 63.200 0.062 0.000 0.872 23 S HN 0.487 nan 8.310 nan 0.000 0.456 24 Y N 1.819 122.132 120.300 0.021 0.000 2.128 24 Y HA -0.105 4.445 4.550 0.001 0.000 0.284 24 Y C 2.388 178.232 175.900 -0.094 0.000 1.154 24 Y CA 1.622 59.704 58.100 -0.031 0.000 1.149 24 Y CB -0.934 37.491 38.460 -0.058 0.000 0.976 24 Y HN 0.345 nan 8.280 nan 0.000 0.505 25 A N -0.279 122.537 122.820 -0.006 0.000 1.840 25 A HA -0.116 4.205 4.320 0.001 0.000 0.214 25 A C 1.960 179.310 177.584 -0.389 0.000 1.198 25 A CA 1.574 53.446 52.037 -0.275 0.000 0.608 25 A CB -1.427 17.410 19.000 -0.271 0.000 0.839 25 A HN 0.476 nan 8.150 nan 0.000 0.443 26 F N 0.799 120.719 119.950 -0.049 0.000 2.365 26 F HA -0.088 4.439 4.527 0.001 0.000 0.300 26 F C 1.427 177.160 175.800 -0.111 0.000 1.090 26 F CA 1.189 59.136 58.000 -0.089 0.000 1.408 26 F CB -0.368 38.608 39.000 -0.040 0.000 1.060 26 F HN 0.195 nan 8.300 nan 0.000 0.534 27 D N -0.175 120.259 120.400 0.058 0.000 2.371 27 D HA -0.028 4.612 4.640 0.001 0.000 0.221 27 D C 2.048 178.278 176.300 -0.116 0.000 0.986 27 D CA 0.652 54.671 54.000 0.032 0.000 0.899 27 D CB -0.165 40.671 40.800 0.061 0.000 0.902 27 D HN 0.280 nan 8.370 nan 0.000 0.530 28 L N -0.205 120.878 121.223 -0.233 0.000 2.558 28 L HA 0.130 4.470 4.340 0.001 0.000 0.225 28 L C 0.769 177.536 176.870 -0.173 0.000 1.128 28 L CA -0.007 54.665 54.840 -0.280 0.000 0.868 28 L CB 0.096 41.836 42.059 -0.532 0.000 1.006 28 L HN -0.065 nan 8.230 nan 0.000 0.454 29 L N -0.094 121.046 121.223 -0.138 0.000 2.466 29 L HA 0.237 4.577 4.340 0.001 0.000 0.257 29 L C -1.889 174.904 176.870 -0.130 0.000 1.189 29 L CA -1.902 52.869 54.840 -0.115 0.000 0.813 29 L CB -0.076 41.924 42.059 -0.097 0.000 1.118 29 L HN -0.210 nan 8.230 nan 0.000 0.471 30 P HA -0.043 nan 4.420 nan 0.000 0.269 30 P C 0.206 177.395 177.300 -0.185 0.000 1.217 30 P CA -0.081 62.945 63.100 -0.123 0.000 0.783 30 P CB 0.587 32.223 31.700 -0.105 0.000 0.898 31 E N 1.410 121.503 120.200 -0.178 0.000 2.070 31 E HA -0.264 4.087 4.350 0.001 0.000 0.197 31 E C 1.233 177.635 176.600 -0.330 0.000 1.004 31 E CA 1.955 58.210 56.400 -0.241 0.000 0.805 31 E CB -0.626 28.976 29.700 -0.164 0.000 0.744 31 E HN 0.383 nan 8.360 nan 0.000 0.451 32 D N -0.370 119.873 120.400 -0.261 0.000 2.144 32 D HA -0.142 4.499 4.640 0.001 0.000 0.199 32 D C 2.002 178.114 176.300 -0.313 0.000 0.984 32 D CA 0.999 54.830 54.000 -0.282 0.000 0.834 32 D CB -0.097 40.579 40.800 -0.206 0.000 0.955 32 D HN 0.350 nan 8.370 nan 0.000 0.465 33 Q N 0.127 119.763 119.800 -0.274 0.000 2.049 33 Q HA -0.098 4.243 4.340 0.001 0.000 0.198 33 Q C 2.313 178.094 176.000 -0.366 0.000 0.971 33 Q CA 1.011 56.659 55.803 -0.259 0.000 0.833 33 Q CB 0.055 28.683 28.738 -0.182 0.000 0.896 33 Q HN 0.297 nan 8.270 nan 0.000 0.434 34 R N 0.556 120.770 120.500 -0.476 0.000 2.115 34 R HA -0.084 4.257 4.340 0.001 0.000 0.230 34 R C 1.704 177.211 176.300 -1.322 0.000 1.111 34 R CA 1.329 56.992 56.100 -0.728 0.000 0.976 34 R CB -0.195 29.724 30.300 -0.636 0.000 0.870 34 R HN 0.028 nan 8.270 nan 0.000 0.445 35 K N 0.944 120.620 120.400 -1.207 0.000 2.026 35 K HA -0.050 4.270 4.320 0.001 0.000 0.208 35 K C 2.303 178.667 176.600 -0.392 0.000 1.048 35 K CA 1.626 57.245 56.287 -1.114 0.000 0.929 35 K CB -0.209 31.672 32.500 -1.032 0.000 0.713 35 K HN 0.309 nan 8.250 nan 0.000 0.439 36 A N 0.794 123.437 122.820 -0.296 0.000 1.969 36 A HA -0.102 4.218 4.320 0.001 0.000 0.218 36 A C 2.300 179.855 177.584 -0.048 0.000 1.169 36 A CA 1.235 53.255 52.037 -0.030 0.000 0.635 36 A CB -0.485 18.469 19.000 -0.076 0.000 0.810 36 A HN 0.078 nan 8.150 nan 0.000 0.445 37 V N -1.475 118.310 119.914 -0.214 0.000 2.358 37 V HA -0.236 3.884 4.120 0.001 0.000 0.246 37 V C 2.401 178.523 176.094 0.048 0.000 1.047 37 V CA 1.535 63.716 62.300 -0.199 0.000 1.035 37 V CB -0.929 30.665 31.823 -0.383 0.000 0.658 37 V HN 0.778 nan 8.190 nan 0.000 0.452 38 W N 0.398 121.711 121.300 0.022 0.000 2.335 38 W HA -0.171 4.489 4.660 0.001 0.000 0.311 38 W C 2.751 179.362 176.519 0.153 0.000 1.213 38 W CA 1.464 58.868 57.345 0.098 0.000 1.274 38 W CB -1.653 27.885 29.460 0.130 0.000 1.148 38 W HN 0.310 nan 8.180 nan 0.000 0.498 39 A N 0.307 123.375 122.820 0.413 0.000 1.883 39 A HA -0.182 4.139 4.320 0.001 0.000 0.217 39 A C 2.064 179.737 177.584 0.149 0.000 1.186 39 A CA 2.115 54.298 52.037 0.244 0.000 0.624 39 A CB -1.040 18.114 19.000 0.256 0.000 0.822 39 A HN 0.213 nan 8.150 nan 0.000 0.444 40 I N -2.153 118.502 120.570 0.142 0.000 2.226 40 I HA -0.247 3.924 4.170 0.001 0.000 0.245 40 I C 2.409 178.573 176.117 0.078 0.000 1.100 40 I CA 1.579 62.951 61.300 0.120 0.000 1.374 40 I CB -0.356 37.667 38.000 0.038 0.000 1.057 40 I HN 0.533 nan 8.210 nan 0.000 0.413 41 Y N 1.511 121.813 120.300 0.003 0.000 2.145 41 Y HA -0.294 4.257 4.550 0.001 0.000 0.286 41 Y C 2.504 178.394 175.900 -0.016 0.000 1.145 41 Y CA 1.448 59.541 58.100 -0.011 0.000 1.148 41 Y CB -0.526 37.948 38.460 0.024 0.000 0.981 41 Y HN 0.124 nan 8.280 nan 0.000 0.507 42 A N -0.510 122.426 122.820 0.193 0.000 1.908 42 A HA -0.202 4.118 4.320 0.001 0.000 0.218 42 A C 2.329 179.860 177.584 -0.087 0.000 1.181 42 A CA 2.335 54.408 52.037 0.059 0.000 0.627 42 A CB -1.401 17.624 19.000 0.041 0.000 0.818 42 A HN 0.354 nan 8.150 nan 0.000 0.445 43 V N -1.059 118.794 119.914 -0.101 0.000 2.407 43 V HA -0.299 3.822 4.120 0.001 0.000 0.248 43 V C 2.585 178.558 176.094 -0.203 0.000 1.055 43 V CA 1.981 64.165 62.300 -0.193 0.000 1.049 43 V CB -1.050 30.585 31.823 -0.312 0.000 0.662 43 V HN 0.718 nan 8.190 nan 0.000 0.455 44 C N -0.506 118.689 119.300 -0.176 0.000 2.457 44 C HA -0.038 4.422 4.460 0.001 0.000 0.278 44 C C 2.921 177.734 174.990 -0.296 0.000 1.309 44 C CA 0.876 59.775 59.018 -0.199 0.000 1.735 44 C CB -0.857 26.741 27.740 -0.238 0.000 1.992 44 C HN 0.578 nan 8.230 nan 0.000 0.493 45 R N 1.749 122.009 120.500 -0.401 0.000 2.070 45 R HA -0.082 4.259 4.340 0.001 0.000 0.233 45 R C 2.171 178.299 176.300 -0.287 0.000 1.137 45 R CA 1.651 57.503 56.100 -0.413 0.000 0.945 45 R CB -0.312 29.727 30.300 -0.434 0.000 0.845 45 R HN 0.228 nan 8.270 nan 0.000 0.430 46 K N 0.462 120.741 120.400 -0.203 0.000 2.063 46 K HA -0.118 4.203 4.320 0.001 0.000 0.208 46 K C 2.129 178.590 176.600 -0.231 0.000 1.048 46 K CA 1.673 57.888 56.287 -0.120 0.000 0.928 46 K CB -0.485 31.986 32.500 -0.047 0.000 0.713 46 K HN 0.327 nan 8.250 nan 0.000 0.442 47 I N 0.936 121.354 120.570 -0.253 0.000 2.226 47 I HA -0.281 3.889 4.170 0.001 0.000 0.245 47 I C 2.164 178.158 176.117 -0.206 0.000 1.100 47 I CA 1.395 62.549 61.300 -0.244 0.000 1.374 47 I CB -0.243 37.648 38.000 -0.181 0.000 1.057 47 I HN 0.143 nan 8.210 nan 0.000 0.413 48 D N 0.926 121.203 120.400 -0.205 0.000 2.097 48 D HA -0.206 4.434 4.640 0.001 0.000 0.197 48 D C 1.671 177.851 176.300 -0.201 0.000 0.984 48 D CA 1.402 55.300 54.000 -0.170 0.000 0.826 48 D CB -0.022 40.675 40.800 -0.172 0.000 0.973 48 D HN 0.158 nan 8.370 nan 0.000 0.460 49 D N -0.723 119.500 120.400 -0.296 0.000 2.310 49 D HA -0.090 4.550 4.640 0.001 0.000 0.212 49 D C 2.090 177.949 176.300 -0.735 0.000 0.965 49 D CA 0.816 54.533 54.000 -0.472 0.000 0.879 49 D CB -0.329 40.146 40.800 -0.541 0.000 0.921 49 D HN 0.296 nan 8.370 nan 0.000 0.510 50 S N -0.217 115.210 115.700 -0.454 0.000 2.399 50 S HA -0.120 4.351 4.470 0.001 0.000 0.231 50 S C 1.732 176.285 174.600 -0.079 0.000 1.022 50 S CA 0.595 58.684 58.200 -0.185 0.000 0.983 50 S CB -0.000 63.103 63.200 -0.162 0.000 0.803 50 S HN 0.080 nan 8.310 nan 0.000 0.480 51 I N 2.075 122.585 120.570 -0.100 0.000 2.962 51 I HA 0.137 4.307 4.170 0.001 0.000 0.246 51 I C 1.787 177.891 176.117 -0.020 0.000 1.091 51 I CA 0.658 61.953 61.300 -0.008 0.000 1.469 51 I CB -1.575 36.449 38.000 0.040 0.000 1.324 51 I HN 0.157 nan 8.210 nan 0.000 0.461 52 D N 0.635 121.003 120.400 -0.054 0.000 2.322 52 D HA -0.133 4.507 4.640 0.001 0.000 0.210 52 D C 1.855 178.140 176.300 -0.024 0.000 0.983 52 D CA 1.105 55.082 54.000 -0.038 0.000 0.902 52 D CB 0.319 41.088 40.800 -0.052 0.000 0.905 52 D HN 0.187 nan 8.370 nan 0.000 0.483 53 V N -2.014 117.864 119.914 -0.061 0.000 3.155 53 V HA 0.025 4.146 4.120 0.001 0.000 0.225 53 V C 0.920 177.176 176.094 0.270 0.000 1.462 53 V CA -0.188 62.158 62.300 0.077 0.000 1.270 53 V CB -0.070 31.820 31.823 0.111 0.000 1.112 53 V HN 0.154 nan 8.190 nan 0.000 0.479 54 Y N 1.358 121.706 120.300 0.079 0.000 2.466 54 Y HA 0.403 4.953 4.550 0.000 0.000 0.272 54 Y C 1.959 177.898 175.900 0.065 0.000 1.169 54 Y CA 0.154 58.292 58.100 0.063 0.000 1.285 54 Y CB 0.038 38.541 38.460 0.072 0.000 1.078 54 Y HN 0.384 nan 8.280 nan 0.000 0.523 55 G N 2.225 111.127 108.800 0.171 0.000 2.450 55 G HA2 -0.337 3.623 3.960 0.001 0.000 0.302 55 G HA3 -0.337 3.623 3.960 0.001 0.000 0.302 55 G C -0.496 174.481 174.900 0.128 0.000 0.957 55 G CA 1.033 46.207 45.100 0.123 0.000 1.005 55 G HN 0.456 nan 8.290 nan 0.000 0.514 56 D N -0.386 120.110 120.400 0.160 0.000 2.446 56 D HA 0.340 4.980 4.640 0.001 0.000 0.251 56 D C 1.539 177.902 176.300 0.105 0.000 1.137 56 D CA -0.749 53.345 54.000 0.156 0.000 0.890 56 D CB 0.181 41.127 40.800 0.243 0.000 1.071 56 D HN 0.324 nan 8.370 nan 0.000 0.528 57 I N 1.056 121.632 120.570 0.012 0.000 3.083 57 I HA -0.021 4.150 4.170 0.001 0.000 0.273 57 I C 1.356 177.424 176.117 -0.081 0.000 1.297 57 I CA 1.035 62.262 61.300 -0.121 0.000 1.452 57 I CB 0.132 37.953 38.000 -0.299 0.000 1.078 57 I HN 0.127 nan 8.210 nan 0.000 0.484 58 Q N -0.188 119.625 119.800 0.021 0.000 2.339 58 Q HA 0.083 4.423 4.340 0.001 0.000 0.205 58 Q C 1.737 177.810 176.000 0.122 0.000 0.925 58 Q CA 0.898 56.727 55.803 0.042 0.000 0.898 58 Q CB -0.348 28.421 28.738 0.053 0.000 1.013 58 Q HN 0.633 nan 8.270 nan 0.000 0.504 59 F N 0.273 120.226 119.950 0.004 0.000 2.186 59 F HA -0.130 4.398 4.527 0.000 0.000 0.299 59 F C 1.564 177.364 175.800 0.001 0.000 1.090 59 F CA 0.807 58.825 58.000 0.030 0.000 1.307 59 F CB -0.510 38.545 39.000 0.092 0.000 1.019 59 F HN 0.186 nan 8.300 nan 0.000 0.489 60 L N 1.296 122.415 121.223 -0.173 0.000 2.046 60 L HA -0.206 4.135 4.340 0.001 0.000 0.208 60 L C 2.026 178.771 176.870 -0.208 0.000 1.077 60 L CA 1.912 56.577 54.840 -0.293 0.000 0.747 60 L CB -1.243 40.700 42.059 -0.192 0.000 0.896 60 L HN 0.096 nan 8.230 nan 0.000 0.432 61 N N -0.589 118.036 118.700 -0.124 0.000 2.381 61 N HA -0.157 4.583 4.740 0.001 0.000 0.182 61 N C 1.712 177.180 175.510 -0.069 0.000 1.025 61 N CA 1.024 54.019 53.050 -0.091 0.000 0.888 61 N CB -0.077 38.369 38.487 -0.068 0.000 0.965 61 N HN 0.625 nan 8.380 nan 0.000 0.438 62 Q N 0.546 120.313 119.800 -0.056 0.000 2.049 62 Q HA 0.057 4.398 4.340 0.001 0.000 0.198 62 Q C 2.164 178.118 176.000 -0.078 0.000 0.971 62 Q CA 0.726 56.521 55.803 -0.013 0.000 0.833 62 Q CB 0.003 28.797 28.738 0.094 0.000 0.896 62 Q HN 0.350 nan 8.270 nan 0.000 0.434 63 I N 1.218 121.662 120.570 -0.210 0.000 2.194 63 I HA -0.347 3.824 4.170 0.001 0.000 0.246 63 I C 2.557 178.578 176.117 -0.160 0.000 1.093 63 I CA 1.394 62.543 61.300 -0.251 0.000 1.355 63 I CB -0.320 37.449 38.000 -0.384 0.000 1.046 63 I HN 0.194 nan 8.210 nan 0.000 0.413 64 K N 1.242 121.573 120.400 -0.115 0.000 2.026 64 K HA -0.212 4.108 4.320 0.001 0.000 0.208 64 K C 1.974 178.553 176.600 -0.035 0.000 1.048 64 K CA 1.597 57.864 56.287 -0.032 0.000 0.929 64 K CB -0.028 32.450 32.500 -0.036 0.000 0.713 64 K HN 0.297 nan 8.250 nan 0.000 0.439 65 E N 0.513 120.680 120.200 -0.055 0.000 2.038 65 E HA -0.208 4.142 4.350 0.001 0.000 0.195 65 E C 1.800 178.378 176.600 -0.037 0.000 1.000 65 E CA 1.638 58.009 56.400 -0.048 0.000 0.803 65 E CB -0.092 29.597 29.700 -0.019 0.000 0.750 65 E HN 0.359 nan 8.360 nan 0.000 0.448 66 D N 0.597 120.991 120.400 -0.009 0.000 2.116 66 D HA -0.183 4.457 4.640 0.001 0.000 0.193 66 D C 1.959 178.234 176.300 -0.041 0.000 0.998 66 D CA 1.028 55.053 54.000 0.041 0.000 0.836 66 D CB -0.280 40.507 40.800 -0.021 0.000 0.951 66 D HN 0.192 nan 8.370 nan 0.000 0.449 67 I N 0.518 121.041 120.570 -0.080 0.000 2.226 67 I HA -0.276 3.895 4.170 0.001 0.000 0.245 67 I C 2.399 178.473 176.117 -0.072 0.000 1.100 67 I CA 1.102 62.373 61.300 -0.049 0.000 1.374 67 I CB -0.198 37.804 38.000 0.003 0.000 1.057 67 I HN 0.023 nan 8.210 nan 0.000 0.413 68 Q N 0.066 119.839 119.800 -0.045 0.000 2.123 68 Q HA -0.128 4.212 4.340 0.001 0.000 0.199 68 Q C 2.427 178.263 176.000 -0.274 0.000 0.966 68 Q CA 1.621 57.331 55.803 -0.155 0.000 0.845 68 Q CB -0.058 28.578 28.738 -0.171 0.000 0.907 68 Q HN 0.421 nan 8.270 nan 0.000 0.439 69 S N 1.103 116.657 115.700 -0.243 0.000 2.365 69 S HA -0.187 4.283 4.470 0.001 0.000 0.225 69 S C 1.949 176.274 174.600 -0.458 0.000 1.039 69 S CA 1.229 59.199 58.200 -0.382 0.000 1.033 69 S CB -0.299 62.611 63.200 -0.483 0.000 0.887 69 S HN 0.303 nan 8.310 nan 0.000 0.447 70 I N 1.294 121.685 120.570 -0.298 0.000 2.179 70 I HA -0.188 3.982 4.170 0.001 0.000 0.242 70 I C 2.762 178.703 176.117 -0.293 0.000 1.088 70 I CA 1.382 62.594 61.300 -0.146 0.000 1.357 70 I CB -0.396 37.609 38.000 0.010 0.000 1.051 70 I HN 0.389 nan 8.210 nan 0.000 0.409 71 E N 1.454 121.249 120.200 -0.675 0.000 2.110 71 E HA -0.295 4.056 4.350 0.001 0.000 0.193 71 E C 2.194 178.504 176.600 -0.482 0.000 0.988 71 E CA 1.486 57.249 56.400 -1.063 0.000 0.804 71 E CB 0.091 28.988 29.700 -1.338 0.000 0.745 71 E HN 0.350 nan 8.360 nan 0.000 0.458 72 K N -0.882 119.247 120.400 -0.452 0.000 2.067 72 K HA -0.063 4.257 4.320 0.001 0.000 0.203 72 K C -0.036 176.328 176.600 -0.394 0.000 1.048 72 K CA 0.733 56.714 56.287 -0.510 0.000 0.954 72 K CB 0.228 32.234 32.500 -0.823 0.000 0.737 72 K HN 0.072 nan 8.250 nan 0.000 0.444 73 Y N 0.335 120.651 120.300 0.027 0.000 2.836 73 Y HA 0.305 4.855 4.550 0.000 0.000 0.359 73 Y C -2.230 173.784 175.900 0.190 0.000 1.060 73 Y CA -3.174 55.019 58.100 0.155 0.000 1.161 73 Y CB 0.915 39.541 38.460 0.277 0.000 1.225 73 Y HN 0.141 nan 8.280 nan 0.000 0.621 74 P HA -0.173 nan 4.420 nan 0.000 0.217 74 P C -0.492 176.631 177.300 -0.294 0.000 1.148 74 P CA 1.769 64.793 63.100 -0.127 0.000 0.828 74 P CB 0.050 31.575 31.700 -0.291 0.000 0.783 75 Y N 0.017 120.421 120.300 0.174 0.000 2.712 75 Y HA 0.482 5.033 4.550 0.001 0.000 0.328 75 Y C 0.314 176.238 175.900 0.041 0.000 0.995 75 Y CA -0.423 57.738 58.100 0.101 0.000 1.283 75 Y CB 0.581 39.085 38.460 0.074 0.000 1.092 75 Y HN -0.203 nan 8.280 nan 0.000 0.519 76 E N 1.461 121.677 120.200 0.027 0.000 2.748 76 E HA -0.016 4.334 4.350 0.001 0.000 0.320 76 E C -1.860 174.448 176.600 -0.488 0.000 0.996 76 E CA -0.876 55.386 56.400 -0.230 0.000 0.835 76 E CB 1.132 30.608 29.700 -0.374 0.000 1.265 76 E HN 0.563 nan 8.360 nan 0.000 0.420 77 Y N 4.308 124.395 120.300 -0.355 0.000 2.650 77 Y HA 0.039 4.589 4.550 0.000 0.000 0.342 77 Y C 0.020 175.641 175.900 -0.465 0.000 1.110 77 Y CA 0.568 58.483 58.100 -0.307 0.000 1.438 77 Y CB 0.230 38.611 38.460 -0.132 0.000 1.181 77 Y HN 0.315 nan 8.280 nan 0.000 0.526 78 H N 5.179 123.692 119.070 -0.929 0.000 2.458 78 H HA 0.131 4.687 4.556 0.001 0.000 0.330 78 H C -0.451 174.317 175.328 -0.933 0.000 1.111 78 H CA -0.620 54.908 56.048 -0.866 0.000 1.245 78 H CB 0.972 30.016 29.762 -1.197 0.000 1.456 78 H HN 0.684 nan 8.280 nan 0.000 0.488 79 H N 3.007 121.885 119.070 -0.320 0.000 2.966 79 H HA 0.080 4.636 4.556 0.001 0.000 0.217 79 H C -0.223 175.064 175.328 -0.070 0.000 1.906 79 H CA -0.354 55.614 56.048 -0.134 0.000 1.351 79 H CB -1.272 28.507 29.762 0.028 0.000 1.722 79 H HN 0.310 nan 8.280 nan 0.000 0.562 80 F N 0.799 120.733 119.950 -0.026 0.000 2.594 80 F HA -0.165 4.362 4.527 0.001 0.000 0.384 80 F C 1.810 177.622 175.800 0.021 0.000 1.060 80 F CA 0.617 58.609 58.000 -0.015 0.000 1.278 80 F CB 0.632 39.597 39.000 -0.058 0.000 0.977 80 F HN 0.547 nan 8.300 nan 0.000 0.576 81 Q N 0.305 120.249 119.800 0.241 0.000 2.352 81 Q HA 0.081 4.422 4.340 0.001 0.000 0.212 81 Q C 1.464 177.587 176.000 0.205 0.000 0.888 81 Q CA 0.586 56.498 55.803 0.182 0.000 0.934 81 Q CB 0.100 28.927 28.738 0.148 0.000 1.093 81 Q HN 0.665 nan 8.270 nan 0.000 0.523 82 S N 1.069 116.893 115.700 0.207 0.000 2.288 82 S HA -0.017 4.454 4.470 0.001 0.000 0.198 82 S C 0.518 175.322 174.600 0.340 0.000 1.021 82 S CA 0.742 59.138 58.200 0.327 0.000 0.973 82 S CB -0.171 63.074 63.200 0.075 0.000 0.946 82 S HN 0.341 nan 8.310 nan 0.000 0.470 83 D N -0.263 120.253 120.400 0.194 0.000 2.620 83 D HA 0.360 5.000 4.640 0.001 0.000 0.252 83 D C 0.567 176.898 176.300 0.052 0.000 1.207 83 D CA -0.568 53.529 54.000 0.161 0.000 0.884 83 D CB 1.765 42.707 40.800 0.237 0.000 1.262 83 D HN 0.250 nan 8.370 nan 0.000 0.552 84 R N 2.824 123.362 120.500 0.064 0.000 2.073 84 R HA -0.139 4.202 4.340 0.001 0.000 0.234 84 R C 1.490 177.798 176.300 0.014 0.000 1.134 84 R CA 1.441 57.585 56.100 0.074 0.000 0.952 84 R CB 0.302 30.639 30.300 0.062 0.000 0.850 84 R HN 0.311 nan 8.270 nan 0.000 0.433 85 R N 0.324 120.817 120.500 -0.012 0.000 2.083 85 R HA -0.088 4.253 4.340 0.001 0.000 0.237 85 R C 2.254 178.555 176.300 0.001 0.000 1.137 85 R CA 1.731 57.832 56.100 0.002 0.000 0.951 85 R CB -0.614 29.673 30.300 -0.022 0.000 0.851 85 R HN 0.285 nan 8.270 nan 0.000 0.434 86 I N 0.001 120.605 120.570 0.056 0.000 2.163 86 I HA -0.284 3.886 4.170 0.001 0.000 0.243 86 I C 1.992 177.963 176.117 -0.244 0.000 1.085 86 I CA 1.127 62.391 61.300 -0.059 0.000 1.347 86 I CB -0.296 37.689 38.000 -0.025 0.000 1.044 86 I HN 0.143 nan 8.210 nan 0.000 0.408 87 M N -0.258 119.082 119.600 -0.433 0.000 2.175 87 M HA -0.134 4.347 4.480 0.001 0.000 0.264 87 M C 2.360 178.304 176.300 -0.593 0.000 1.063 87 M CA 1.645 56.422 55.300 -0.871 0.000 1.119 87 M CB -0.830 30.508 32.600 -2.104 0.000 1.377 87 M HN 0.263 nan 8.290 nan 0.000 0.415 88 M N -0.276 119.174 119.600 -0.250 0.000 2.099 88 M HA -0.104 4.376 4.480 0.001 0.000 0.262 88 M C 2.412 178.666 176.300 -0.076 0.000 1.067 88 M CA 1.799 57.127 55.300 0.047 0.000 1.124 88 M CB -1.276 31.373 32.600 0.083 0.000 1.353 88 M HN 0.284 nan 8.290 nan 0.000 0.410 89 A N 0.580 123.232 122.820 -0.279 0.000 1.883 89 A HA -0.182 4.139 4.320 0.001 0.000 0.217 89 A C 2.225 179.703 177.584 -0.176 0.000 1.186 89 A CA 1.555 53.226 52.037 -0.611 0.000 0.624 89 A CB -0.999 17.439 19.000 -0.936 0.000 0.822 89 A HN 0.423 nan 8.150 nan 0.000 0.444 90 L N -0.268 120.874 121.223 -0.134 0.000 2.046 90 L HA -0.216 4.125 4.340 0.001 0.000 0.208 90 L C 2.603 179.493 176.870 0.034 0.000 1.077 90 L CA 2.641 57.456 54.840 -0.041 0.000 0.747 90 L CB -0.576 41.396 42.059 -0.144 0.000 0.896 90 L HN 0.625 nan 8.230 nan 0.000 0.432 91 Q N -1.564 118.252 119.800 0.027 0.000 2.084 91 Q HA -0.315 4.026 4.340 0.001 0.000 0.202 91 Q C 2.257 178.321 176.000 0.106 0.000 0.978 91 Q CA 1.902 57.768 55.803 0.105 0.000 0.844 91 Q CB -0.250 28.625 28.738 0.228 0.000 0.898 91 Q HN 0.759 nan 8.270 nan 0.000 0.426 92 H N -0.665 118.463 119.070 0.096 0.000 2.387 92 H HA -0.076 4.480 4.556 0.001 0.000 0.299 92 H C 1.701 177.172 175.328 0.238 0.000 1.090 92 H CA 1.776 57.936 56.048 0.187 0.000 1.332 92 H CB 0.012 29.977 29.762 0.337 0.000 1.386 92 H HN 0.120 nan 8.280 nan 0.000 0.516 93 V N 0.544 120.584 119.914 0.210 0.000 2.379 93 V HA -0.171 3.950 4.120 0.001 0.000 0.245 93 V C 2.723 178.831 176.094 0.023 0.000 1.044 93 V CA 1.427 63.812 62.300 0.141 0.000 1.036 93 V CB -1.160 30.777 31.823 0.189 0.000 0.664 93 V HN 0.687 nan 8.190 nan 0.000 0.453 94 A N -0.556 122.276 122.820 0.020 0.000 2.024 94 A HA -0.282 4.039 4.320 0.001 0.000 0.220 94 A C 2.048 179.590 177.584 -0.071 0.000 1.164 94 A CA 1.686 53.736 52.037 0.022 0.000 0.643 94 A CB -0.483 18.618 19.000 0.169 0.000 0.806 94 A HN 0.662 nan 8.150 nan 0.000 0.451 95 Q N -1.406 118.249 119.800 -0.242 0.000 2.482 95 Q HA -0.024 4.316 4.340 0.001 0.000 0.209 95 Q C 0.680 176.371 176.000 -0.514 0.000 0.961 95 Q CA 0.605 56.158 55.803 -0.416 0.000 0.945 95 Q CB 0.086 28.484 28.738 -0.567 0.000 1.012 95 Q HN 0.800 nan 8.270 nan 0.000 0.515 96 H N -1.457 117.588 119.070 -0.042 0.000 3.583 96 H HA 0.268 4.825 4.556 0.001 0.000 0.251 96 H C -0.042 175.270 175.328 -0.027 0.000 1.060 96 H CA 0.151 56.175 56.048 -0.041 0.000 1.159 96 H CB 1.063 30.761 29.762 -0.108 0.000 1.496 96 H HN -0.080 nan 8.280 nan 0.000 0.540 97 K N 1.473 121.914 120.400 0.068 0.000 2.395 97 K HA 0.237 4.558 4.320 0.001 0.000 0.247 97 K C -0.366 176.238 176.600 0.006 0.000 0.973 97 K CA -0.907 55.395 56.287 0.025 0.000 0.828 97 K CB 2.129 34.627 32.500 -0.004 0.000 1.272 97 K HN -0.066 nan 8.250 nan 0.000 0.439 98 N N 2.078 120.780 118.700 0.004 0.000 2.663 98 N HA 0.176 4.917 4.740 0.001 0.000 0.250 98 N C -0.579 174.887 175.510 -0.073 0.000 1.129 98 N CA -0.156 52.897 53.050 0.006 0.000 0.995 98 N CB -0.373 38.142 38.487 0.047 0.000 1.324 98 N HN 0.488 nan 8.380 nan 0.000 0.512 99 I N 1.575 122.020 120.570 -0.208 0.000 2.648 99 I HA 0.038 4.209 4.170 0.001 0.000 0.284 99 I C 0.772 176.541 176.117 -0.580 0.000 1.153 99 I CA -0.429 60.594 61.300 -0.462 0.000 1.426 99 I CB 0.809 38.367 38.000 -0.736 0.000 1.381 99 I HN 0.498 nan 8.210 nan 0.000 0.571 100 A N 6.947 129.499 122.820 -0.446 0.000 3.056 100 A HA 0.238 4.559 4.320 0.001 0.000 0.274 100 A C 0.868 178.198 177.584 -0.423 0.000 1.661 100 A CA -0.324 51.512 52.037 -0.336 0.000 1.363 100 A CB -0.771 18.086 19.000 -0.238 0.000 1.139 100 A HN 0.709 nan 8.150 nan 0.000 0.598 101 F N 0.505 120.355 119.950 -0.166 0.000 2.115 101 F HA -0.269 4.258 4.527 0.001 0.000 0.300 101 F C 2.521 177.922 175.800 -0.666 0.000 1.092 101 F CA 2.206 60.014 58.000 -0.320 0.000 1.245 101 F CB -0.394 38.483 39.000 -0.205 0.000 0.995 101 F HN 0.566 nan 8.300 nan 0.000 0.481 102 Q N 0.342 120.057 119.800 -0.142 0.000 2.234 102 Q HA -0.146 4.194 4.340 0.001 0.000 0.206 102 Q C 2.051 178.001 176.000 -0.082 0.000 0.980 102 Q CA 1.930 57.725 55.803 -0.013 0.000 0.869 102 Q CB -0.501 28.294 28.738 0.095 0.000 0.912 102 Q HN 0.296 nan 8.270 nan 0.000 0.436 103 S N -0.643 114.935 115.700 -0.202 0.000 2.387 103 S HA -0.013 4.458 4.470 0.001 0.000 0.226 103 S C 1.306 175.737 174.600 -0.280 0.000 1.026 103 S CA 0.735 58.792 58.200 -0.237 0.000 0.972 103 S CB -0.297 62.701 63.200 -0.338 0.000 0.814 103 S HN 0.393 nan 8.310 nan 0.000 0.477 104 F N 0.941 120.712 119.950 -0.299 0.000 2.134 104 F HA -0.049 4.478 4.527 0.001 0.000 0.299 104 F C 2.015 177.727 175.800 -0.147 0.000 1.097 104 F CA 0.675 58.518 58.000 -0.262 0.000 1.264 104 F CB -0.912 37.908 39.000 -0.299 0.000 1.001 104 F HN 0.219 nan 8.300 nan 0.000 0.479 105 Y N -0.143 120.269 120.300 0.187 0.000 2.293 105 Y HA -0.162 4.389 4.550 0.002 0.000 0.291 105 Y C 2.196 178.138 175.900 0.068 0.000 1.137 105 Y CA 0.626 58.790 58.100 0.106 0.000 1.202 105 Y CB -1.494 37.022 38.460 0.093 0.000 0.990 105 Y HN 0.067 nan 8.280 nan 0.000 0.537 106 N N -0.060 118.730 118.700 0.151 0.000 2.216 106 N HA -0.107 4.633 4.740 0.001 0.000 0.183 106 N C 1.936 177.457 175.510 0.019 0.000 1.017 106 N CA 0.748 53.858 53.050 0.100 0.000 0.861 106 N CB -0.620 37.925 38.487 0.097 0.000 0.986 106 N HN 0.306 nan 8.380 nan 0.000 0.428 107 L N 1.269 122.469 121.223 -0.038 0.000 2.017 107 L HA 0.010 4.351 4.340 0.001 0.000 0.208 107 L C 1.928 178.797 176.870 -0.003 0.000 1.073 107 L CA 1.306 56.100 54.840 -0.078 0.000 0.745 107 L CB -0.611 41.398 42.059 -0.084 0.000 0.894 107 L HN 0.057 nan 8.230 nan 0.000 0.432 108 I N -0.133 120.471 120.570 0.057 0.000 2.163 108 I HA -0.324 3.847 4.170 0.001 0.000 0.243 108 I C 2.102 178.285 176.117 0.109 0.000 1.085 108 I CA 1.627 62.968 61.300 0.069 0.000 1.347 108 I CB -0.614 37.444 38.000 0.098 0.000 1.044 108 I HN 0.336 nan 8.210 nan 0.000 0.408 109 D N 0.234 120.714 120.400 0.132 0.000 2.149 109 D HA -0.150 4.491 4.640 0.001 0.000 0.198 109 D C 2.177 178.566 176.300 0.149 0.000 0.990 109 D CA 1.619 55.716 54.000 0.161 0.000 0.839 109 D CB -0.265 40.623 40.800 0.148 0.000 0.948 109 D HN 0.325 nan 8.370 nan 0.000 0.460 110 T N 0.401 115.013 114.554 0.096 0.000 2.857 110 T HA -0.043 4.308 4.350 0.001 0.000 0.266 110 T C 2.236 177.005 174.700 0.114 0.000 1.048 110 T CA 0.292 62.445 62.100 0.089 0.000 1.139 110 T CB -0.045 68.810 68.868 -0.021 0.000 0.874 110 T HN -0.035 nan 8.240 nan 0.000 0.455 111 V N 0.608 120.574 119.914 0.087 0.000 2.427 111 V HA -0.150 3.971 4.120 0.001 0.000 0.248 111 V C 1.873 178.075 176.094 0.180 0.000 1.051 111 V CA 1.416 63.775 62.300 0.099 0.000 1.048 111 V CB -0.647 31.195 31.823 0.032 0.000 0.666 111 V HN 0.601 nan 8.190 nan 0.000 0.456 112 Y N 1.293 121.609 120.300 0.026 0.000 2.089 112 Y HA -0.291 4.260 4.550 0.001 0.000 0.282 112 Y C 2.646 178.531 175.900 -0.025 0.000 1.139 112 Y CA 1.725 59.845 58.100 0.034 0.000 1.123 112 Y CB -0.019 38.485 38.460 0.073 0.000 0.980 112 Y HN 0.158 nan 8.280 nan 0.000 0.493 113 K N -0.233 120.074 120.400 -0.154 0.000 2.293 113 K HA -0.248 4.072 4.320 0.001 0.000 0.204 113 K C 1.265 177.593 176.600 -0.454 0.000 1.045 113 K CA 1.418 57.427 56.287 -0.463 0.000 0.933 113 K CB -0.241 32.206 32.500 -0.088 0.000 0.736 113 K HN 0.314 nan 8.250 nan 0.000 0.463 114 D N 0.552 120.903 120.400 -0.082 0.000 2.352 114 D HA -0.064 4.577 4.640 0.001 0.000 0.232 114 D C 1.458 177.749 176.300 -0.016 0.000 1.055 114 D CA 0.399 54.437 54.000 0.063 0.000 0.891 114 D CB 0.331 41.264 40.800 0.223 0.000 0.897 114 D HN 0.156 nan 8.370 nan 0.000 0.529 115 Q N -0.023 119.689 119.800 -0.148 0.000 1.911 115 Q HA -0.089 4.252 4.340 0.001 0.000 0.202 115 Q C 0.660 176.643 176.000 -0.029 0.000 0.976 115 Q CA 0.960 56.755 55.803 -0.013 0.000 0.845 115 Q CB -0.710 28.115 28.738 0.146 0.000 0.903 115 Q HN 0.616 nan 8.270 nan 0.000 0.437 116 H N -0.849 118.214 119.070 -0.012 0.000 3.775 116 H HA 0.223 4.780 4.556 0.001 0.000 0.200 116 H C -0.383 174.945 175.328 -0.000 0.000 1.655 116 H CA -0.558 55.478 56.048 -0.020 0.000 1.359 116 H CB -1.770 27.942 29.762 -0.083 0.000 1.643 116 H HN -0.016 nan 8.280 nan 0.000 0.706 117 F N 2.246 122.093 119.950 -0.172 0.000 2.563 117 F HA 0.221 4.748 4.527 0.001 0.000 0.363 117 F C -0.202 175.477 175.800 -0.202 0.000 1.123 117 F CA 0.246 58.117 58.000 -0.215 0.000 1.307 117 F CB 0.761 39.621 39.000 -0.234 0.000 1.115 117 F HN 0.355 nan 8.300 nan 0.000 0.592 118 T N 6.980 120.831 114.554 -1.171 0.000 2.912 118 T HA 0.362 4.712 4.350 0.001 0.000 0.299 118 T C -0.208 173.570 174.700 -1.537 0.000 1.052 118 T CA -0.843 60.675 62.100 -0.970 0.000 0.996 118 T CB 1.530 70.117 68.868 -0.470 0.000 1.070 118 T HN 0.596 nan 8.240 nan 0.000 0.465 119 M N 1.912 120.891 119.600 -1.035 0.000 2.250 119 M HA 0.312 4.792 4.480 0.001 0.000 0.325 119 M C -0.541 175.339 176.300 -0.700 0.000 1.084 119 M CA 0.043 54.800 55.300 -0.904 0.000 1.161 119 M CB 0.182 32.557 32.600 -0.374 0.000 1.481 119 M HN 0.474 nan 8.290 nan 0.000 0.449 120 F N 1.059 120.881 119.950 -0.213 0.000 2.443 120 F HA 0.102 4.629 4.527 0.001 0.000 0.353 120 F C 1.492 177.256 175.800 -0.059 0.000 1.101 120 F CA -0.283 57.647 58.000 -0.117 0.000 1.226 120 F CB 0.129 39.090 39.000 -0.065 0.000 1.140 120 F HN 0.553 nan 8.300 nan 0.000 0.557 121 E N 0.382 120.671 120.200 0.149 0.000 2.076 121 E HA -0.049 4.301 4.350 0.001 0.000 0.190 121 E C 0.865 177.526 176.600 0.102 0.000 0.979 121 E CA 0.922 57.373 56.400 0.086 0.000 0.807 121 E CB 0.086 29.819 29.700 0.056 0.000 0.761 121 E HN 0.600 nan 8.360 nan 0.000 0.454 122 T N -0.723 113.894 114.554 0.105 0.000 2.865 122 T HA 0.171 4.521 4.350 0.001 0.000 0.294 122 T C -0.169 174.533 174.700 0.004 0.000 1.119 122 T CA -0.724 61.418 62.100 0.070 0.000 1.007 122 T CB 1.312 70.215 68.868 0.058 0.000 1.225 122 T HN -0.298 nan 8.240 nan 0.000 0.515 123 D N 1.100 121.478 120.400 -0.037 0.000 2.221 123 D HA -0.016 4.624 4.640 0.001 0.000 0.204 123 D C 2.031 178.060 176.300 -0.452 0.000 0.982 123 D CA 1.398 55.193 54.000 -0.341 0.000 0.857 123 D CB -0.346 40.303 40.800 -0.252 0.000 0.934 123 D HN 0.592 nan 8.370 nan 0.000 0.475 124 A N 1.025 123.810 122.820 -0.058 0.000 1.908 124 A HA -0.220 4.101 4.320 0.001 0.000 0.218 124 A C 2.061 179.641 177.584 -0.006 0.000 1.181 124 A CA 1.412 53.494 52.037 0.076 0.000 0.627 124 A CB -0.440 18.620 19.000 0.101 0.000 0.818 124 A HN 0.217 nan 8.150 nan 0.000 0.445 125 E N -0.875 119.291 120.200 -0.057 0.000 2.152 125 E HA -0.122 4.229 4.350 0.001 0.000 0.192 125 E C 1.954 178.281 176.600 -0.454 0.000 0.983 125 E CA 1.054 57.408 56.400 -0.077 0.000 0.818 125 E CB -0.197 29.567 29.700 0.106 0.000 0.758 125 E HN 0.583 nan 8.360 nan 0.000 0.467 126 L N 0.205 121.032 121.223 -0.660 0.000 2.072 126 L HA -0.098 4.242 4.340 0.001 0.000 0.205 126 L C 1.871 178.496 176.870 -0.410 0.000 1.079 126 L CA 1.575 55.803 54.840 -1.020 0.000 0.752 126 L CB -0.358 41.300 42.059 -0.668 0.000 0.906 126 L HN -0.067 nan 8.230 nan 0.000 0.436 127 F N 0.609 120.506 119.950 -0.089 0.000 2.269 127 F HA 0.043 4.570 4.527 0.001 0.000 0.301 127 F C 2.487 178.300 175.800 0.021 0.000 1.082 127 F CA 0.816 58.816 58.000 0.000 0.000 1.360 127 F CB -1.686 37.339 39.000 0.042 0.000 1.041 127 F HN 0.213 nan 8.300 nan 0.000 0.512 128 G N -1.593 107.295 108.800 0.146 0.000 2.421 128 G HA2 -0.300 3.660 3.960 0.001 0.000 0.217 128 G HA3 -0.300 3.660 3.960 0.001 0.000 0.217 128 G C 1.610 176.607 174.900 0.161 0.000 1.143 128 G CA 0.535 45.727 45.100 0.154 0.000 0.784 128 G HN 0.436 nan 8.290 nan 0.000 0.541 129 Y N 0.814 121.070 120.300 -0.073 0.000 2.263 129 Y HA -0.111 4.439 4.550 0.001 0.000 0.292 129 Y C 2.645 178.546 175.900 0.001 0.000 1.130 129 Y CA 1.187 59.272 58.100 -0.026 0.000 1.179 129 Y CB -0.329 38.072 38.460 -0.098 0.000 0.998 129 Y HN 0.209 nan 8.280 nan 0.000 0.532 130 C N -0.036 119.280 119.300 0.027 0.000 2.435 130 C HA -0.159 4.302 4.460 0.001 0.000 0.279 130 C C 2.490 177.436 174.990 -0.074 0.000 1.321 130 C CA 1.177 60.175 59.018 -0.035 0.000 1.752 130 C CB -1.823 25.994 27.740 0.128 0.000 1.959 130 C HN 0.777 nan 8.230 nan 0.000 0.500 131 Y N 2.304 122.568 120.300 -0.060 0.000 2.133 131 Y HA -0.010 4.541 4.550 0.001 0.000 0.287 131 Y C 2.450 178.278 175.900 -0.119 0.000 1.134 131 Y CA 1.820 59.881 58.100 -0.064 0.000 1.133 131 Y CB -0.871 37.575 38.460 -0.024 0.000 0.987 131 Y HN 0.202 nan 8.280 nan 0.000 0.502 132 G N -0.013 108.551 108.800 -0.393 0.000 2.442 132 G HA2 -0.283 3.678 3.960 0.001 0.000 0.219 132 G HA3 -0.283 3.678 3.960 0.001 0.000 0.219 132 G C 1.466 176.074 174.900 -0.486 0.000 1.141 132 G CA 1.948 46.771 45.100 -0.462 0.000 0.763 132 G HN 0.594 nan 8.290 nan 0.000 0.554 133 V N -3.508 116.091 119.914 -0.525 0.000 3.471 133 V HA 0.686 4.806 4.120 0.001 0.000 0.258 133 V C 1.998 177.883 176.094 -0.348 0.000 1.192 133 V CA 1.421 63.461 62.300 -0.434 0.000 1.116 133 V CB 0.421 31.945 31.823 -0.499 0.000 0.792 133 V HN 0.402 nan 8.190 nan 0.000 0.459 134 A N 0.210 122.821 122.820 -0.348 0.000 2.141 134 A HA 0.543 4.864 4.320 0.001 0.000 0.196 134 A C 1.983 179.412 177.584 -0.258 0.000 1.502 134 A CA 0.778 52.659 52.037 -0.260 0.000 1.075 134 A CB -0.340 18.557 19.000 -0.171 0.000 1.217 134 A HN 0.525 nan 8.150 nan 0.000 0.477 135 G N 0.725 109.340 108.800 -0.308 0.000 2.402 135 G HA2 -0.152 3.809 3.960 0.001 0.000 0.216 135 G HA3 -0.152 3.809 3.960 0.001 0.000 0.216 135 G C 1.695 176.418 174.900 -0.295 0.000 1.162 135 G CA 2.276 47.257 45.100 -0.199 0.000 0.777 135 G HN 0.679 nan 8.290 nan 0.000 0.539 136 T N -0.381 113.803 114.554 -0.616 0.000 2.759 136 T HA -0.126 4.224 4.350 0.001 0.000 0.269 136 T C 2.259 176.742 174.700 -0.362 0.000 1.042 136 T CA 1.471 63.280 62.100 -0.484 0.000 1.140 136 T CB -0.496 68.047 68.868 -0.542 0.000 0.864 136 T HN 0.025 nan 8.240 nan 0.000 0.455 137 V N 1.831 121.543 119.914 -0.337 0.000 2.427 137 V HA 0.055 4.175 4.120 0.001 0.000 0.248 137 V C 3.079 179.025 176.094 -0.246 0.000 1.051 137 V CA 1.662 63.779 62.300 -0.305 0.000 1.048 137 V CB -1.392 30.270 31.823 -0.269 0.000 0.666 137 V HN 0.682 nan 8.190 nan 0.000 0.456 138 G N -0.580 108.114 108.800 -0.177 0.000 2.422 138 G HA2 -0.187 3.774 3.960 0.001 0.000 0.218 138 G HA3 -0.187 3.774 3.960 0.001 0.000 0.218 138 G C 1.446 176.318 174.900 -0.047 0.000 1.140 138 G CA 0.670 45.710 45.100 -0.099 0.000 0.775 138 G HN 0.560 nan 8.290 nan 0.000 0.545 139 E N 0.124 120.304 120.200 -0.033 0.000 2.028 139 E HA -0.122 4.228 4.350 0.001 0.000 0.191 139 E C 2.890 179.486 176.600 -0.007 0.000 0.988 139 E CA 1.548 58.003 56.400 0.092 0.000 0.799 139 E CB -0.260 29.461 29.700 0.035 0.000 0.755 139 E HN 0.416 nan 8.360 nan 0.000 0.447 140 V N -0.257 119.512 119.914 -0.242 0.000 2.407 140 V HA -0.221 3.900 4.120 0.001 0.000 0.248 140 V C 2.151 178.102 176.094 -0.239 0.000 1.055 140 V CA 1.503 63.581 62.300 -0.369 0.000 1.049 140 V CB -0.740 30.624 31.823 -0.764 0.000 0.662 140 V HN 0.169 nan 8.190 nan 0.000 0.455 141 L N 0.398 121.495 121.223 -0.211 0.000 2.217 141 L HA -0.086 4.255 4.340 0.001 0.000 0.211 141 L C 2.795 179.585 176.870 -0.134 0.000 1.107 141 L CA 1.689 56.414 54.840 -0.191 0.000 0.783 141 L CB -1.057 40.861 42.059 -0.235 0.000 0.919 141 L HN 0.352 nan 8.230 nan 0.000 0.442 142 T N 0.300 114.789 114.554 -0.108 0.000 2.685 142 T HA -0.155 4.195 4.350 0.001 0.000 0.268 142 T C -0.512 174.079 174.700 -0.181 0.000 1.034 142 T CA 1.677 63.682 62.100 -0.158 0.000 1.149 142 T CB -0.969 67.620 68.868 -0.465 0.000 0.860 142 T HN 0.246 nan 8.240 nan 0.000 0.449 143 P HA 0.081 nan 4.420 nan 0.000 0.223 143 P C 1.212 178.457 177.300 -0.091 0.000 1.151 143 P CA 0.595 63.629 63.100 -0.111 0.000 0.787 143 P CB -0.082 31.579 31.700 -0.065 0.000 0.788 144 I N -1.594 118.917 120.570 -0.098 0.000 2.480 144 I HA -0.041 4.130 4.170 0.001 0.000 0.251 144 I C 1.838 177.904 176.117 -0.086 0.000 1.124 144 I CA 1.268 62.508 61.300 -0.100 0.000 1.444 144 I CB -1.277 36.646 38.000 -0.129 0.000 1.098 144 I HN -0.004 nan 8.210 nan 0.000 0.428 145 L N -0.803 120.386 121.223 -0.057 0.000 2.628 145 L HA 0.188 4.529 4.340 0.001 0.000 0.229 145 L C 0.660 177.601 176.870 0.118 0.000 1.137 145 L CA 0.130 54.965 54.840 -0.008 0.000 0.909 145 L CB 0.010 42.017 42.059 -0.086 0.000 1.137 145 L HN 0.044 nan 8.230 nan 0.000 0.470 146 S N -1.318 114.407 115.700 0.041 0.000 2.556 146 S HA 0.330 4.801 4.470 0.001 0.000 0.271 146 S C -0.263 174.268 174.600 -0.115 0.000 1.135 146 S CA -0.634 57.560 58.200 -0.010 0.000 0.858 146 S CB 1.715 64.897 63.200 -0.029 0.000 1.114 146 S HN 0.077 nan 8.310 nan 0.000 0.468 147 D N 0.885 121.154 120.400 -0.217 0.000 2.380 147 D HA 0.112 4.753 4.640 0.001 0.000 0.212 147 D C -0.325 175.770 176.300 -0.342 0.000 1.021 147 D CA 0.693 54.513 54.000 -0.300 0.000 0.884 147 D CB 0.114 40.667 40.800 -0.412 0.000 1.001 147 D HN 0.630 nan 8.370 nan 0.000 0.506 148 H N 1.145 120.168 119.070 -0.078 0.000 2.685 148 H HA 0.303 4.859 4.556 0.001 0.000 0.286 148 H C -0.339 174.910 175.328 -0.132 0.000 1.102 148 H CA -0.222 55.773 56.048 -0.087 0.000 1.254 148 H CB 0.548 30.252 29.762 -0.096 0.000 1.397 148 H HN -0.139 nan 8.280 nan 0.000 0.473 149 E N 2.863 123.058 120.200 -0.009 0.000 2.206 149 E HA 0.094 4.444 4.350 0.001 0.000 0.244 149 E C 0.064 176.695 176.600 0.050 0.000 1.055 149 E CA -0.541 55.800 56.400 -0.099 0.000 0.970 149 E CB 0.451 30.110 29.700 -0.068 0.000 1.256 149 E HN 0.619 nan 8.360 nan 0.000 0.456 150 T N -2.980 111.590 114.554 0.026 0.000 2.923 150 T HA 0.102 4.452 4.350 0.001 0.000 0.281 150 T C 1.171 175.990 174.700 0.198 0.000 0.995 150 T CA -0.720 61.449 62.100 0.114 0.000 0.985 150 T CB 1.414 70.309 68.868 0.046 0.000 1.114 150 T HN 0.444 nan 8.240 nan 0.000 0.548 151 H N -0.262 118.890 119.070 0.136 0.000 2.456 151 H HA -0.081 4.475 4.556 0.001 0.000 0.296 151 H C 1.830 177.202 175.328 0.074 0.000 1.079 151 H CA 1.886 58.019 56.048 0.141 0.000 1.322 151 H CB 0.189 29.983 29.762 0.053 0.000 1.388 151 H HN 0.796 nan 8.280 nan 0.000 0.538 152 Q N 0.112 119.859 119.800 -0.088 0.000 2.172 152 Q HA -0.088 4.253 4.340 0.001 0.000 0.200 152 Q C 1.791 177.655 176.000 -0.227 0.000 0.964 152 Q CA 1.615 57.305 55.803 -0.187 0.000 0.855 152 Q CB 0.288 28.960 28.738 -0.110 0.000 0.918 152 Q HN 0.446 nan 8.270 nan 0.000 0.444 153 T N -0.047 114.377 114.554 -0.217 0.000 2.701 153 T HA -0.148 4.202 4.350 0.001 0.000 0.263 153 T C 1.396 175.927 174.700 -0.281 0.000 1.040 153 T CA 1.404 63.294 62.100 -0.350 0.000 1.147 153 T CB -0.534 68.100 68.868 -0.391 0.000 0.865 153 T HN 0.351 nan 8.240 nan 0.000 0.426 154 Y N 1.716 121.927 120.300 -0.148 0.000 2.207 154 Y HA -0.125 4.425 4.550 0.001 0.000 0.287 154 Y C 2.594 178.412 175.900 -0.137 0.000 1.156 154 Y CA 0.879 58.918 58.100 -0.101 0.000 1.182 154 Y CB -0.398 38.020 38.460 -0.070 0.000 0.979 154 Y HN 0.263 nan 8.280 nan 0.000 0.521 155 D N -0.297 120.034 120.400 -0.115 0.000 2.178 155 D HA -0.133 4.507 4.640 0.001 0.000 0.202 155 D C 2.064 178.314 176.300 -0.083 0.000 0.974 155 D CA 1.120 55.014 54.000 -0.176 0.000 0.841 155 D CB 0.233 40.782 40.800 -0.420 0.000 0.953 155 D HN 0.221 nan 8.370 nan 0.000 0.478 156 V N 1.224 121.082 119.914 -0.093 0.000 2.407 156 V HA -0.137 3.983 4.120 0.001 0.000 0.245 156 V C 2.697 178.854 176.094 0.106 0.000 1.041 156 V CA 1.490 63.771 62.300 -0.031 0.000 1.040 156 V CB -0.598 31.144 31.823 -0.136 0.000 0.671 156 V HN 0.191 nan 8.190 nan 0.000 0.455 157 A N 0.108 123.026 122.820 0.163 0.000 1.908 157 A HA -0.280 4.041 4.320 0.001 0.000 0.218 157 A C 2.367 180.010 177.584 0.097 0.000 1.181 157 A CA 2.255 54.426 52.037 0.222 0.000 0.627 157 A CB -0.553 18.569 19.000 0.204 0.000 0.818 157 A HN 0.478 nan 8.150 nan 0.000 0.445 158 R N -0.902 119.650 120.500 0.087 0.000 2.073 158 R HA -0.112 4.229 4.340 0.001 0.000 0.234 158 R C 2.452 178.793 176.300 0.067 0.000 1.134 158 R CA 1.753 57.906 56.100 0.088 0.000 0.952 158 R CB -0.222 30.154 30.300 0.127 0.000 0.850 158 R HN 0.498 nan 8.270 nan 0.000 0.433 159 R N 0.029 120.557 120.500 0.048 0.000 2.092 159 R HA -0.105 4.236 4.340 0.001 0.000 0.231 159 R C 2.168 178.495 176.300 0.045 0.000 1.119 159 R CA 1.156 57.274 56.100 0.030 0.000 0.970 159 R CB -0.333 29.971 30.300 0.005 0.000 0.864 159 R HN 0.226 nan 8.270 nan 0.000 0.440 160 L N 0.061 121.323 121.223 0.064 0.000 2.046 160 L HA 0.039 4.379 4.340 0.001 0.000 0.208 160 L C 2.053 178.941 176.870 0.031 0.000 1.077 160 L CA 2.358 57.243 54.840 0.074 0.000 0.747 160 L CB -1.078 41.035 42.059 0.089 0.000 0.896 160 L HN 0.260 nan 8.230 nan 0.000 0.432 161 G N -0.941 107.857 108.800 -0.003 0.000 2.446 161 G HA2 -0.273 3.687 3.960 0.001 0.000 0.217 161 G HA3 -0.273 3.687 3.960 0.001 0.000 0.217 161 G C 1.414 176.295 174.900 -0.032 0.000 1.168 161 G CA 0.885 45.951 45.100 -0.056 0.000 0.771 161 G HN 0.571 nan 8.290 nan 0.000 0.551 162 E N 0.524 120.727 120.200 0.005 0.000 2.150 162 E HA -0.052 4.298 4.350 0.001 0.000 0.193 162 E C 2.848 179.483 176.600 0.058 0.000 0.985 162 E CA 1.012 57.431 56.400 0.031 0.000 0.814 162 E CB -0.034 29.699 29.700 0.055 0.000 0.752 162 E HN 0.386 nan 8.360 nan 0.000 0.466 163 S N 1.047 116.784 115.700 0.063 0.000 2.387 163 S HA -0.047 4.424 4.470 0.001 0.000 0.226 163 S C 2.016 176.697 174.600 0.136 0.000 1.026 163 S CA 0.621 58.879 58.200 0.096 0.000 0.972 163 S CB -0.087 63.188 63.200 0.125 0.000 0.814 163 S HN 0.184 nan 8.310 nan 0.000 0.477 164 L N 1.232 122.526 121.223 0.119 0.000 2.141 164 L HA -0.120 4.220 4.340 0.001 0.000 0.209 164 L C 2.755 179.764 176.870 0.232 0.000 1.094 164 L CA 1.078 56.020 54.840 0.171 0.000 0.763 164 L CB -0.443 41.574 42.059 -0.070 0.000 0.908 164 L HN 0.293 nan 8.230 nan 0.000 0.437 165 Q N 0.478 120.346 119.800 0.113 0.000 2.119 165 Q HA -0.201 4.139 4.340 0.001 0.000 0.201 165 Q C 2.013 178.074 176.000 0.102 0.000 0.972 165 Q CA 1.535 57.394 55.803 0.094 0.000 0.847 165 Q CB -0.337 28.407 28.738 0.009 0.000 0.903 165 Q HN 0.322 nan 8.270 nan 0.000 0.433 166 L N -0.036 121.251 121.223 0.106 0.000 2.017 166 L HA -0.070 4.271 4.340 0.001 0.000 0.208 166 L C 2.073 178.971 176.870 0.046 0.000 1.073 166 L CA 1.699 56.585 54.840 0.077 0.000 0.745 166 L CB -0.591 41.541 42.059 0.122 0.000 0.894 166 L HN 0.376 nan 8.230 nan 0.000 0.432 167 I N -0.302 120.334 120.570 0.109 0.000 2.286 167 I HA -0.295 3.876 4.170 0.001 0.000 0.248 167 I C 2.340 178.482 176.117 0.042 0.000 1.115 167 I CA 1.388 62.731 61.300 0.072 0.000 1.392 167 I CB -0.532 37.571 38.000 0.171 0.000 1.065 167 I HN 0.475 nan 8.210 nan 0.000 0.418 168 N N 1.710 120.515 118.700 0.174 0.000 2.223 168 N HA -0.165 4.575 4.740 0.001 0.000 0.185 168 N C 1.906 177.446 175.510 0.051 0.000 1.016 168 N CA 1.382 54.516 53.050 0.140 0.000 0.863 168 N CB -0.009 38.657 38.487 0.298 0.000 0.983 168 N HN 0.336 nan 8.380 nan 0.000 0.429 169 I N 0.807 121.378 120.570 0.002 0.000 2.315 169 I HA -0.217 3.953 4.170 0.001 0.000 0.248 169 I C 2.096 178.218 176.117 0.008 0.000 1.117 169 I CA 0.649 61.908 61.300 -0.068 0.000 1.404 169 I CB -0.043 37.857 38.000 -0.167 0.000 1.071 169 I HN 0.117 nan 8.210 nan 0.000 0.419 170 L N -0.002 121.244 121.223 0.039 0.000 2.217 170 L HA -0.137 4.203 4.340 0.001 0.000 0.211 170 L C 2.646 179.793 176.870 0.461 0.000 1.107 170 L CA 0.914 55.868 54.840 0.189 0.000 0.783 170 L CB -0.485 41.474 42.059 -0.166 0.000 0.919 170 L HN 0.216 nan 8.230 nan 0.000 0.442 171 R N 0.064 120.708 120.500 0.239 0.000 2.127 171 R HA -0.090 4.251 4.340 0.001 0.000 0.217 171 R C 0.671 177.084 176.300 0.188 0.000 1.074 171 R CA 1.140 57.359 56.100 0.197 0.000 0.991 171 R CB 0.199 30.523 30.300 0.040 0.000 0.895 171 R HN 0.272 nan 8.270 nan 0.000 0.450 172 D N 0.471 120.969 120.400 0.163 0.000 2.368 172 D HA 0.026 4.667 4.640 0.001 0.000 0.218 172 D C 1.597 178.004 176.300 0.177 0.000 1.112 172 D CA 0.039 54.127 54.000 0.147 0.000 0.834 172 D CB 0.735 41.600 40.800 0.108 0.000 0.953 172 D HN 0.007 nan 8.370 nan 0.000 0.505 173 V N 1.205 121.266 119.914 0.244 0.000 2.250 173 V HA -0.285 3.836 4.120 0.001 0.000 0.250 173 V C 2.632 178.867 176.094 0.235 0.000 1.060 173 V CA 2.387 64.849 62.300 0.270 0.000 1.030 173 V CB -1.045 31.068 31.823 0.484 0.000 0.643 173 V HN 0.322 nan 8.190 nan 0.000 0.445 174 G N -0.760 108.162 108.800 0.202 0.000 2.480 174 G HA2 -0.343 3.618 3.960 0.001 0.000 0.216 174 G HA3 -0.343 3.618 3.960 0.001 0.000 0.216 174 G C 1.547 176.561 174.900 0.190 0.000 1.200 174 G CA 1.039 46.255 45.100 0.193 0.000 0.782 174 G HN 0.609 nan 8.290 nan 0.000 0.554 175 E N 0.265 120.550 120.200 0.141 0.000 2.118 175 E HA -0.169 4.182 4.350 0.001 0.000 0.195 175 E C 1.806 178.445 176.600 0.065 0.000 0.992 175 E CA 1.349 57.811 56.400 0.102 0.000 0.804 175 E CB -0.096 29.660 29.700 0.094 0.000 0.741 175 E HN 0.321 nan 8.360 nan 0.000 0.458 176 D N -0.162 120.292 120.400 0.090 0.000 2.149 176 D HA -0.133 4.507 4.640 0.001 0.000 0.201 176 D C 1.601 177.871 176.300 -0.051 0.000 0.972 176 D CA 0.651 54.674 54.000 0.038 0.000 0.835 176 D CB -0.388 40.493 40.800 0.136 0.000 0.966 176 D HN 0.243 nan 8.370 nan 0.000 0.476 177 F N 2.072 121.954 119.950 -0.114 0.000 2.102 177 F HA -0.174 4.354 4.527 0.001 0.000 0.298 177 F C 2.093 177.731 175.800 -0.271 0.000 1.105 177 F CA 1.522 59.403 58.000 -0.199 0.000 1.239 177 F CB 0.007 38.875 39.000 -0.219 0.000 0.991 177 F HN -0.112 nan 8.300 nan 0.000 0.474 178 E N -0.229 119.821 120.200 -0.249 0.000 2.209 178 E HA -0.218 4.132 4.350 0.001 0.000 0.196 178 E C 0.812 177.253 176.600 -0.266 0.000 0.993 178 E CA 1.078 57.304 56.400 -0.290 0.000 0.819 178 E CB -0.295 29.359 29.700 -0.078 0.000 0.745 178 E HN 0.449 nan 8.360 nan 0.000 0.477 179 N N 1.129 119.695 118.700 -0.224 0.000 2.295 179 N HA 0.009 4.750 4.740 0.001 0.000 0.221 179 N C -0.894 174.442 175.510 -0.290 0.000 1.129 179 N CA 0.207 53.137 53.050 -0.201 0.000 0.836 179 N CB 0.427 38.840 38.487 -0.124 0.000 1.040 179 N HN 0.163 nan 8.380 nan 0.000 0.494 180 E N 0.553 120.506 120.200 -0.411 0.000 2.252 180 E HA -0.245 4.106 4.350 0.001 0.000 0.218 180 E C -0.670 175.680 176.600 -0.418 0.000 1.253 180 E CA 0.579 56.710 56.400 -0.447 0.000 0.705 180 E CB -1.217 28.290 29.700 -0.321 0.000 1.172 180 E HN 0.417 nan 8.360 nan 0.000 0.369 181 R N 0.261 120.482 120.500 -0.466 0.000 2.564 181 R HA 0.636 4.976 4.340 0.001 0.000 0.284 181 R C -0.519 175.493 176.300 -0.480 0.000 1.031 181 R CA -0.781 54.896 56.100 -0.705 0.000 0.904 181 R CB 1.617 31.257 30.300 -1.100 0.000 1.199 181 R HN 0.033 nan 8.270 nan 0.000 0.443 182 I N 2.458 122.795 120.570 -0.389 0.000 2.466 182 I HA 0.246 4.416 4.170 0.001 0.000 0.289 182 I C -0.229 175.666 176.117 -0.370 0.000 1.026 182 I CA -0.570 60.606 61.300 -0.207 0.000 1.078 182 I CB 1.684 39.716 38.000 0.054 0.000 1.249 182 I HN 0.642 nan 8.210 nan 0.000 0.429 183 Y N 4.088 124.326 120.300 -0.104 0.000 2.503 183 Y HA 0.235 4.785 4.550 0.001 0.000 0.277 183 Y C 0.738 176.631 175.900 -0.011 0.000 1.102 183 Y CA -0.109 57.968 58.100 -0.039 0.000 1.261 183 Y CB 0.023 38.397 38.460 -0.144 0.000 1.096 183 Y HN 0.284 nan 8.280 nan 0.000 0.546 184 F N 1.048 121.111 119.950 0.188 0.000 2.545 184 F HA 0.103 4.631 4.527 0.001 0.000 0.348 184 F C 1.168 177.094 175.800 0.209 0.000 1.163 184 F CA -0.947 57.130 58.000 0.128 0.000 1.331 184 F CB 0.057 39.170 39.000 0.188 0.000 1.138 184 F HN -0.189 nan 8.300 nan 0.000 0.602 185 S N 1.557 117.515 115.700 0.429 0.000 2.601 185 S HA 0.276 4.747 4.470 0.001 0.000 0.271 185 S C 0.879 175.618 174.600 0.232 0.000 1.305 185 S CA -0.887 57.493 58.200 0.301 0.000 1.022 185 S CB 1.261 64.598 63.200 0.228 0.000 0.940 185 S HN 0.655 nan 8.310 nan 0.000 0.525 186 K N 0.656 121.148 120.400 0.153 0.000 2.032 186 K HA -0.187 4.133 4.320 0.001 0.000 0.209 186 K C 2.373 179.033 176.600 0.101 0.000 1.048 186 K CA 1.544 57.898 56.287 0.110 0.000 0.927 186 K CB -0.286 32.251 32.500 0.062 0.000 0.712 186 K HN 0.694 nan 8.250 nan 0.000 0.441 187 Q N 1.286 121.141 119.800 0.091 0.000 2.014 187 Q HA -0.222 4.119 4.340 0.001 0.000 0.207 187 Q C 2.079 178.119 176.000 0.067 0.000 0.993 187 Q CA 1.675 57.517 55.803 0.064 0.000 0.850 187 Q CB -0.053 28.718 28.738 0.055 0.000 0.916 187 Q HN 0.217 nan 8.270 nan 0.000 0.417 188 R N 0.106 120.665 120.500 0.099 0.000 2.120 188 R HA -0.059 4.281 4.340 0.001 0.000 0.234 188 R C 2.492 178.876 176.300 0.140 0.000 1.123 188 R CA 0.766 56.922 56.100 0.093 0.000 0.975 188 R CB -0.475 29.873 30.300 0.080 0.000 0.866 188 R HN 0.371 nan 8.270 nan 0.000 0.446 189 L N 0.569 121.882 121.223 0.150 0.000 2.093 189 L HA -0.170 4.171 4.340 0.001 0.000 0.208 189 L C 2.365 179.305 176.870 0.117 0.000 1.085 189 L CA 1.432 56.360 54.840 0.146 0.000 0.755 189 L CB -0.269 41.897 42.059 0.180 0.000 0.904 189 L HN 0.124 nan 8.230 nan 0.000 0.435 190 K N -0.239 120.212 120.400 0.084 0.000 2.001 190 K HA -0.247 4.073 4.320 0.001 0.000 0.208 190 K C 2.069 178.671 176.600 0.003 0.000 1.048 190 K CA 1.449 57.764 56.287 0.047 0.000 0.932 190 K CB -0.300 32.219 32.500 0.031 0.000 0.715 190 K HN 0.257 nan 8.250 nan 0.000 0.437 191 Q N 0.341 120.124 119.800 -0.028 0.000 2.133 191 Q HA -0.214 4.126 4.340 0.001 0.000 0.208 191 Q C 1.052 176.879 176.000 -0.290 0.000 0.991 191 Q CA 1.765 57.474 55.803 -0.157 0.000 0.867 191 Q CB -0.036 28.580 28.738 -0.202 0.000 0.911 191 Q HN 0.436 nan 8.270 nan 0.000 0.417 192 Y N 0.378 120.573 120.300 -0.174 0.000 2.468 192 Y HA 0.185 4.735 4.550 0.001 0.000 0.268 192 Y C -0.348 175.433 175.900 -0.198 0.000 1.177 192 Y CA 0.063 58.016 58.100 -0.245 0.000 1.265 192 Y CB 0.569 38.889 38.460 -0.235 0.000 1.103 192 Y HN 0.146 nan 8.280 nan 0.000 0.522 193 E N 0.485 120.712 120.200 0.045 0.000 2.222 193 E HA -0.161 4.189 4.350 0.001 0.000 0.189 193 E C -1.107 175.664 176.600 0.285 0.000 1.415 193 E CA 0.382 56.880 56.400 0.164 0.000 0.689 193 E CB -1.286 28.549 29.700 0.224 0.000 1.107 193 E HN 0.206 nan 8.360 nan 0.000 0.350 194 V N -1.392 118.644 119.914 0.204 0.000 2.656 194 V HA 0.646 4.766 4.120 0.001 0.000 0.307 194 V C -0.241 175.955 176.094 0.170 0.000 1.051 194 V CA -0.882 61.544 62.300 0.209 0.000 0.893 194 V CB 2.320 34.270 31.823 0.211 0.000 0.999 194 V HN 0.218 nan 8.190 nan 0.000 0.426 195 D N 4.152 124.637 120.400 0.142 0.000 2.471 195 D HA 0.348 4.989 4.640 0.001 0.000 0.245 195 D C 0.724 177.074 176.300 0.084 0.000 1.116 195 D CA -0.534 53.535 54.000 0.115 0.000 0.853 195 D CB 1.960 42.810 40.800 0.083 0.000 1.123 195 D HN 0.387 nan 8.370 nan 0.000 0.540 196 I N 3.032 123.666 120.570 0.106 0.000 2.286 196 I HA -0.202 3.968 4.170 0.001 0.000 0.248 196 I C 2.444 178.357 176.117 -0.341 0.000 1.115 196 I CA 0.915 62.209 61.300 -0.009 0.000 1.392 196 I CB -1.327 36.754 38.000 0.134 0.000 1.065 196 I HN 0.493 nan 8.210 nan 0.000 0.418 197 A N 0.092 122.754 122.820 -0.264 0.000 2.024 197 A HA -0.220 4.101 4.320 0.001 0.000 0.220 197 A C 2.343 179.852 177.584 -0.126 0.000 1.164 197 A CA 1.643 53.484 52.037 -0.326 0.000 0.643 197 A CB -0.468 18.648 19.000 0.193 0.000 0.806 197 A HN 0.442 nan 8.150 nan 0.000 0.451 198 E N 0.149 120.313 120.200 -0.059 0.000 2.122 198 E HA -0.087 4.263 4.350 0.001 0.000 0.190 198 E C 2.098 178.666 176.600 -0.052 0.000 0.977 198 E CA 1.510 57.898 56.400 -0.020 0.000 0.820 198 E CB -0.105 29.597 29.700 0.004 0.000 0.770 198 E HN 0.534 nan 8.360 nan 0.000 0.462 199 V N -0.192 119.663 119.914 -0.098 0.000 2.871 199 V HA -0.125 3.995 4.120 0.001 0.000 0.256 199 V C 2.206 178.207 176.094 -0.154 0.000 1.082 199 V CA 1.407 63.616 62.300 -0.151 0.000 1.105 199 V CB -0.904 30.754 31.823 -0.276 0.000 0.713 199 V HN 0.262 nan 8.190 nan 0.000 0.473 200 Y N 1.196 121.315 120.300 -0.301 0.000 2.242 200 Y HA -0.112 4.439 4.550 0.001 0.000 0.291 200 Y C 2.689 178.589 175.900 0.000 0.000 1.137 200 Y CA 2.446 60.398 58.100 -0.246 0.000 1.181 200 Y CB -0.048 38.082 38.460 -0.550 0.000 0.989 200 Y HN 0.403 nan 8.280 nan 0.000 0.527 201 Q N -0.426 119.399 119.800 0.043 0.000 2.212 201 Q HA -0.096 4.244 4.340 0.001 0.000 0.199 201 Q C 0.685 176.653 176.000 -0.053 0.000 0.950 201 Q CA 1.322 57.137 55.803 0.020 0.000 0.863 201 Q CB 0.129 28.921 28.738 0.089 0.000 0.944 201 Q HN 0.473 nan 8.270 nan 0.000 0.465 202 N N -0.568 118.098 118.700 -0.056 0.000 2.197 202 N HA 0.196 4.936 4.740 0.001 0.000 0.201 202 N C 0.078 175.541 175.510 -0.079 0.000 1.148 202 N CA 0.931 53.942 53.050 -0.065 0.000 0.883 202 N CB 1.622 40.081 38.487 -0.047 0.000 1.012 202 N HN 0.288 nan 8.380 nan 0.000 0.507 203 G N 0.447 109.192 108.800 -0.092 0.000 2.603 203 G HA2 -0.173 3.787 3.960 0.001 0.000 0.686 203 G HA3 -0.173 3.787 3.960 0.001 0.000 0.686 203 G C -0.564 174.271 174.900 -0.110 0.000 1.286 203 G CA -0.413 44.632 45.100 -0.092 0.000 0.871 203 G HN 0.134 nan 8.290 nan 0.000 0.568 204 V N 0.963 120.821 119.914 -0.094 0.000 3.178 204 V HA 0.504 4.625 4.120 0.001 0.000 0.306 204 V C 0.534 176.615 176.094 -0.021 0.000 1.107 204 V CA 1.105 63.365 62.300 -0.068 0.000 1.195 204 V CB 1.085 32.921 31.823 0.021 0.000 0.993 204 V HN 2.204 nan 8.190 nan 0.000 0.493 205 N N 2.357 121.073 118.700 0.026 0.000 2.598 205 N HA 0.361 5.101 4.740 0.001 0.000 0.263 205 N C -0.087 175.460 175.510 0.062 0.000 1.254 205 N CA -0.668 52.392 53.050 0.017 0.000 0.863 205 N CB 0.755 39.230 38.487 -0.020 0.000 1.586 205 N HN 0.376 nan 8.380 nan 0.000 0.491 206 N N 0.098 118.829 118.700 0.052 0.000 2.334 206 N HA -0.179 4.561 4.740 0.001 0.000 0.187 206 N C 0.742 176.366 175.510 0.190 0.000 1.016 206 N CA 1.110 54.213 53.050 0.089 0.000 0.879 206 N CB -0.436 38.106 38.487 0.093 0.000 0.965 206 N HN 0.624 nan 8.380 nan 0.000 0.438 207 H N -1.121 117.984 119.070 0.059 0.000 2.299 207 H HA -0.135 4.421 4.556 0.001 0.000 0.302 207 H C 1.785 177.149 175.328 0.062 0.000 1.078 207 H CA 1.145 57.248 56.048 0.092 0.000 1.323 207 H CB -0.110 29.713 29.762 0.101 0.000 1.381 207 H HN 0.201 nan 8.280 nan 0.000 0.498 208 Y N 1.821 122.176 120.300 0.093 0.000 2.081 208 Y HA -0.278 4.272 4.550 0.001 0.000 0.280 208 Y C 2.398 178.238 175.900 -0.101 0.000 1.163 208 Y CA 1.614 59.704 58.100 -0.016 0.000 1.135 208 Y CB -0.632 37.819 38.460 -0.015 0.000 0.970 208 Y HN 0.075 nan 8.280 nan 0.000 0.498 209 I N 0.274 120.750 120.570 -0.156 0.000 2.145 209 I HA -0.407 3.764 4.170 0.001 0.000 0.244 209 I C 2.026 177.982 176.117 -0.268 0.000 1.075 209 I CA 1.839 62.864 61.300 -0.459 0.000 1.332 209 I CB -0.606 37.132 38.000 -0.437 0.000 1.033 209 I HN 0.276 nan 8.210 nan 0.000 0.410 210 D N 0.615 120.937 120.400 -0.129 0.000 2.123 210 D HA -0.179 4.461 4.640 0.001 0.000 0.196 210 D C 1.989 178.080 176.300 -0.348 0.000 0.992 210 D CA 1.174 55.130 54.000 -0.073 0.000 0.833 210 D CB -0.311 40.560 40.800 0.117 0.000 0.954 210 D HN 0.223 nan 8.370 nan 0.000 0.455 211 L N -0.739 120.140 121.223 -0.573 0.000 2.056 211 L HA -0.035 4.305 4.340 0.001 0.000 0.207 211 L C 2.092 178.670 176.870 -0.486 0.000 1.078 211 L CA 1.504 55.792 54.840 -0.920 0.000 0.749 211 L CB -0.739 40.846 42.059 -0.790 0.000 0.901 211 L HN 0.145 nan 8.230 nan 0.000 0.433 212 W N 0.581 121.505 121.300 -0.627 0.000 2.358 212 W HA -0.162 4.499 4.660 0.001 0.000 0.303 212 W C 2.231 178.707 176.519 -0.071 0.000 1.208 212 W CA 1.563 58.703 57.345 -0.342 0.000 1.274 212 W CB 0.207 29.371 29.460 -0.492 0.000 1.138 212 W HN 0.125 nan 8.180 nan 0.000 0.515 213 E N -0.863 119.489 120.200 0.254 0.000 2.347 213 E HA -0.213 4.137 4.350 0.001 0.000 0.196 213 E C 1.566 178.178 176.600 0.021 0.000 1.008 213 E CA 0.960 57.493 56.400 0.222 0.000 0.852 213 E CB -0.763 29.079 29.700 0.236 0.000 0.783 213 E HN 0.560 nan 8.360 nan 0.000 0.505 214 Y N -0.052 120.123 120.300 -0.209 0.000 2.220 214 Y HA -0.246 4.304 4.550 0.001 0.000 0.291 214 Y C 1.717 177.473 175.900 -0.240 0.000 1.129 214 Y CA 1.489 59.426 58.100 -0.272 0.000 1.161 214 Y CB -0.234 37.909 38.460 -0.529 0.000 0.997 214 Y HN -0.061 nan 8.280 nan 0.000 0.522 215 Y N -0.302 119.899 120.300 -0.165 0.000 2.337 215 Y HA 0.019 4.569 4.550 0.001 0.000 0.293 215 Y C 2.581 178.331 175.900 -0.249 0.000 1.123 215 Y CA 0.905 58.907 58.100 -0.164 0.000 1.201 215 Y CB -0.869 37.580 38.460 -0.019 0.000 1.011 215 Y HN 0.240 nan 8.280 nan 0.000 0.545 216 A N -0.041 122.653 122.820 -0.210 0.000 1.969 216 A HA -0.075 4.245 4.320 0.001 0.000 0.218 216 A C 2.408 179.931 177.584 -0.101 0.000 1.169 216 A CA 1.572 53.451 52.037 -0.263 0.000 0.635 216 A CB -1.016 17.743 19.000 -0.402 0.000 0.810 216 A HN 0.371 nan 8.150 nan 0.000 0.445 217 A N 0.011 122.768 122.820 -0.106 0.000 1.930 217 A HA -0.018 4.303 4.320 0.001 0.000 0.217 217 A C 2.092 179.617 177.584 -0.098 0.000 1.175 217 A CA 1.338 53.326 52.037 -0.083 0.000 0.627 217 A CB -0.523 18.413 19.000 -0.108 0.000 0.815 217 A HN 0.483 nan 8.150 nan 0.000 0.443 218 I N -0.223 120.251 120.570 -0.160 0.000 2.142 218 I HA -0.299 3.872 4.170 0.001 0.000 0.240 218 I C 3.016 179.109 176.117 -0.040 0.000 1.078 218 I CA 1.189 62.416 61.300 -0.122 0.000 1.343 218 I CB -0.416 37.526 38.000 -0.096 0.000 1.046 218 I HN 0.365 nan 8.210 nan 0.000 0.405 219 A N 0.361 123.182 122.820 0.000 0.000 1.902 219 A HA -0.241 4.079 4.320 0.001 0.000 0.217 219 A C 2.197 179.829 177.584 0.080 0.000 1.181 219 A CA 1.808 53.870 52.037 0.042 0.000 0.623 219 A CB -0.633 18.388 19.000 0.036 0.000 0.818 219 A HN 0.445 nan 8.150 nan 0.000 0.443 220 E N -0.539 119.696 120.200 0.059 0.000 2.051 220 E HA -0.203 4.148 4.350 0.001 0.000 0.192 220 E C 2.145 178.837 176.600 0.154 0.000 0.991 220 E CA 1.334 57.807 56.400 0.121 0.000 0.799 220 E CB -0.126 29.623 29.700 0.081 0.000 0.748 220 E HN 0.592 nan 8.360 nan 0.000 0.449 221 K N 0.793 121.233 120.400 0.068 0.000 2.057 221 K HA -0.207 4.114 4.320 0.001 0.000 0.207 221 K C 1.466 178.096 176.600 0.050 0.000 1.049 221 K CA 1.614 57.928 56.287 0.045 0.000 0.931 221 K CB 0.031 32.528 32.500 -0.005 0.000 0.714 221 K HN 0.055 nan 8.250 nan 0.000 0.440 222 D N 0.098 120.528 120.400 0.050 0.000 2.178 222 D HA -0.163 4.478 4.640 0.001 0.000 0.201 222 D C 1.655 178.011 176.300 0.092 0.000 0.980 222 D CA 0.751 54.776 54.000 0.042 0.000 0.842 222 D CB -0.265 40.547 40.800 0.020 0.000 0.948 222 D HN 0.209 nan 8.370 nan 0.000 0.472 223 F N 2.195 122.158 119.950 0.021 0.000 2.095 223 F HA -0.141 4.387 4.527 0.001 0.000 0.298 223 F C 2.292 178.117 175.800 0.041 0.000 1.104 223 F CA 1.411 59.437 58.000 0.044 0.000 1.232 223 F CB -0.091 38.945 39.000 0.059 0.000 0.987 223 F HN -0.229 nan 8.300 nan 0.000 0.475 224 R N 0.259 120.697 120.500 -0.104 0.000 2.081 224 R HA -0.151 4.189 4.340 0.001 0.000 0.235 224 R C 1.923 178.124 176.300 -0.166 0.000 1.131 224 R CA 1.609 57.592 56.100 -0.195 0.000 0.960 224 R CB -0.579 29.710 30.300 -0.018 0.000 0.856 224 R HN 0.371 nan 8.270 nan 0.000 0.436 225 D N 0.022 120.367 120.400 -0.092 0.000 2.144 225 D HA -0.108 4.533 4.640 0.001 0.000 0.200 225 D C 1.941 178.187 176.300 -0.090 0.000 0.978 225 D CA 0.937 54.892 54.000 -0.075 0.000 0.833 225 D CB -0.087 40.685 40.800 -0.047 0.000 0.961 225 D HN 0.031 nan 8.370 nan 0.000 0.470 226 V N 1.393 121.247 119.914 -0.099 0.000 2.427 226 V HA -0.212 3.909 4.120 0.001 0.000 0.248 226 V C 2.478 178.508 176.094 -0.107 0.000 1.051 226 V CA 1.078 63.337 62.300 -0.068 0.000 1.048 226 V CB -0.286 31.529 31.823 -0.013 0.000 0.666 226 V HN 0.188 nan 8.190 nan 0.000 0.456 227 M N -0.464 118.977 119.600 -0.264 0.000 2.159 227 M HA -0.146 4.335 4.480 0.001 0.000 0.263 227 M C 1.889 178.120 176.300 -0.116 0.000 1.063 227 M CA 1.474 56.631 55.300 -0.239 0.000 1.110 227 M CB -1.284 31.055 32.600 -0.435 0.000 1.374 227 M HN 0.335 nan 8.290 nan 0.000 0.411 228 D N 0.494 120.826 120.400 -0.113 0.000 2.263 228 D HA -0.132 4.509 4.640 0.001 0.000 0.208 228 D C 1.294 177.557 176.300 -0.061 0.000 0.971 228 D CA 0.979 54.933 54.000 -0.076 0.000 0.867 228 D CB -0.051 40.707 40.800 -0.070 0.000 0.929 228 D HN 0.541 nan 8.370 nan 0.000 0.492 229 Q N -0.407 119.358 119.800 -0.059 0.000 2.172 229 Q HA 0.185 4.526 4.340 0.001 0.000 0.217 229 Q C 1.357 177.327 176.000 -0.050 0.000 0.832 229 Q CA -0.329 55.432 55.803 -0.070 0.000 1.010 229 Q CB 0.782 29.461 28.738 -0.098 0.000 1.133 229 Q HN 0.123 nan 8.270 nan 0.000 0.489 230 I N 1.516 122.103 120.570 0.027 0.000 2.399 230 I HA -0.296 3.874 4.170 0.001 0.000 0.254 230 I C 1.595 177.792 176.117 0.133 0.000 1.146 230 I CA 1.636 63.028 61.300 0.155 0.000 1.412 230 I CB 0.162 38.266 38.000 0.172 0.000 1.076 230 I HN 0.037 nan 8.210 nan 0.000 0.432 231 K N -0.688 119.732 120.400 0.034 0.000 2.574 231 K HA -0.054 4.267 4.320 0.001 0.000 0.193 231 K C 1.903 178.487 176.600 -0.026 0.000 1.035 231 K CA 0.569 56.871 56.287 0.025 0.000 0.982 231 K CB -0.090 32.407 32.500 -0.004 0.000 0.795 231 K HN 0.284 nan 8.250 nan 0.000 0.491 232 V N 0.762 120.575 119.914 -0.168 0.000 3.041 232 V HA -0.039 4.081 4.120 0.001 0.000 0.260 232 V C 0.159 176.049 176.094 -0.341 0.000 1.105 232 V CA 0.864 62.986 62.300 -0.296 0.000 1.125 232 V CB -0.132 31.393 31.823 -0.496 0.000 0.730 232 V HN 0.009 nan 8.190 nan 0.000 0.479 233 F N 0.836 120.795 119.950 0.016 0.000 2.380 233 F HA 0.464 4.992 4.527 0.001 0.000 0.321 233 F C 1.124 176.924 175.800 -0.000 0.000 1.103 233 F CA -0.316 57.678 58.000 -0.010 0.000 1.067 233 F CB 0.683 39.675 39.000 -0.013 0.000 1.265 233 F HN 0.023 nan 8.300 nan 0.000 0.517 234 S N 1.143 116.943 115.700 0.165 0.000 2.566 234 S HA 0.004 4.474 4.470 0.001 0.000 0.280 234 S C 1.031 175.686 174.600 0.092 0.000 1.343 234 S CA -0.587 57.649 58.200 0.060 0.000 1.036 234 S CB 0.371 63.575 63.200 0.006 0.000 0.866 234 S HN 0.632 nan 8.310 nan 0.000 0.526 235 I N 1.500 122.111 120.570 0.069 0.000 2.286 235 I HA -0.059 4.112 4.170 0.001 0.000 0.248 235 I C 2.008 178.165 176.117 0.066 0.000 1.115 235 I CA 1.644 63.003 61.300 0.097 0.000 1.392 235 I CB -0.673 37.378 38.000 0.084 0.000 1.065 235 I HN 0.834 nan 8.210 nan 0.000 0.418 236 E N 0.512 120.727 120.200 0.025 0.000 2.274 236 E HA -0.003 4.348 4.350 0.001 0.000 0.194 236 E C 2.078 178.661 176.600 -0.028 0.000 0.996 236 E CA 1.048 57.445 56.400 -0.006 0.000 0.840 236 E CB -0.365 29.322 29.700 -0.021 0.000 0.772 236 E HN 0.593 nan 8.360 nan 0.000 0.491 237 A N 0.317 123.130 122.820 -0.012 0.000 2.044 237 A HA -0.063 4.258 4.320 0.001 0.000 0.213 237 A C 1.901 179.446 177.584 -0.064 0.000 1.169 237 A CA 0.358 52.371 52.037 -0.041 0.000 0.724 237 A CB -0.084 18.896 19.000 -0.032 0.000 0.840 237 A HN 0.109 nan 8.150 nan 0.000 0.463 238 Q N -0.035 119.770 119.800 0.007 0.000 2.062 238 Q HA -0.192 4.148 4.340 0.001 0.000 0.209 238 Q C -0.593 175.306 176.000 -0.168 0.000 0.996 238 Q CA 2.291 58.116 55.803 0.036 0.000 0.859 238 Q CB -1.232 27.659 28.738 0.254 0.000 0.920 238 Q HN 0.475 nan 8.270 nan 0.000 0.415 239 P HA -0.162 nan 4.420 nan 0.000 0.215 239 P C 0.943 178.191 177.300 -0.087 0.000 1.153 239 P CA 1.123 63.930 63.100 -0.487 0.000 0.853 239 P CB -0.001 31.437 31.700 -0.437 0.000 0.788 240 I N -1.184 119.312 120.570 -0.123 0.000 2.202 240 I HA -0.176 3.995 4.170 0.001 0.000 0.242 240 I C 2.345 178.302 176.117 -0.266 0.000 1.091 240 I CA 1.267 62.434 61.300 -0.222 0.000 1.368 240 I CB -1.005 36.846 38.000 -0.249 0.000 1.058 240 I HN -0.130 nan 8.210 nan 0.000 0.410 241 I N -0.020 120.420 120.570 -0.217 0.000 2.361 241 I HA -0.294 3.876 4.170 0.001 0.000 0.251 241 I C 2.478 178.548 176.117 -0.080 0.000 1.133 241 I CA 1.358 62.524 61.300 -0.222 0.000 1.413 241 I CB -0.320 37.472 38.000 -0.346 0.000 1.073 241 I HN 0.359 nan 8.210 nan 0.000 0.424 242 E N 0.843 121.042 120.200 -0.002 0.000 2.107 242 E HA -0.240 4.111 4.350 0.001 0.000 0.191 242 E C 2.187 178.880 176.600 0.155 0.000 0.982 242 E CA 0.803 57.280 56.400 0.128 0.000 0.809 242 E CB 0.093 29.886 29.700 0.155 0.000 0.756 242 E HN 0.272 nan 8.360 nan 0.000 0.459 243 L N 1.017 122.296 121.223 0.092 0.000 1.994 243 L HA -0.117 4.224 4.340 0.001 0.000 0.208 243 L C 2.266 179.185 176.870 0.083 0.000 1.071 243 L CA 2.260 57.169 54.840 0.115 0.000 0.745 243 L CB -0.939 41.160 42.059 0.067 0.000 0.892 243 L HN 0.141 nan 8.230 nan 0.000 0.431 244 A N -0.260 122.548 122.820 -0.020 0.000 1.884 244 A HA -0.275 4.046 4.320 0.001 0.000 0.219 244 A C 2.466 180.210 177.584 0.267 0.000 1.197 244 A CA 2.687 54.790 52.037 0.110 0.000 0.637 244 A CB -1.438 17.446 19.000 -0.194 0.000 0.827 244 A HN 0.640 nan 8.150 nan 0.000 0.450 245 A N -1.075 121.859 122.820 0.189 0.000 1.902 245 A HA -0.136 4.184 4.320 0.001 0.000 0.217 245 A C 2.265 179.916 177.584 0.112 0.000 1.181 245 A CA 1.432 53.620 52.037 0.252 0.000 0.623 245 A CB -0.435 18.850 19.000 0.474 0.000 0.818 245 A HN 0.495 nan 8.150 nan 0.000 0.443 246 R N -0.768 119.813 120.500 0.134 0.000 2.148 246 R HA 0.063 4.404 4.340 0.001 0.000 0.223 246 R C 1.906 178.219 176.300 0.021 0.000 1.088 246 R CA 1.034 57.140 56.100 0.010 0.000 0.985 246 R CB -0.434 29.949 30.300 0.139 0.000 0.880 246 R HN 0.594 nan 8.270 nan 0.000 0.451 247 I N -0.451 120.176 120.570 0.096 0.000 2.286 247 I HA -0.306 3.864 4.170 0.001 0.000 0.248 247 I C 1.814 178.002 176.117 0.120 0.000 1.115 247 I CA 1.512 62.859 61.300 0.078 0.000 1.392 247 I CB -0.192 37.844 38.000 0.061 0.000 1.065 247 I HN 0.163 nan 8.210 nan 0.000 0.418 248 Y N -0.439 119.848 120.300 -0.022 0.000 2.365 248 Y HA -0.107 4.443 4.550 0.001 0.000 0.293 248 Y C 2.380 178.234 175.900 -0.077 0.000 1.119 248 Y CA 0.188 58.283 58.100 -0.008 0.000 1.203 248 Y CB 0.332 38.860 38.460 0.113 0.000 1.026 248 Y HN 0.027 nan 8.280 nan 0.000 0.549 249 I N 0.329 120.849 120.570 -0.084 0.000 2.493 249 I HA -0.226 3.945 4.170 0.001 0.000 0.254 249 I C 2.104 178.158 176.117 -0.106 0.000 1.160 249 I CA 1.434 62.599 61.300 -0.223 0.000 1.445 249 I CB -0.828 36.825 38.000 -0.579 0.000 1.086 249 I HN 0.268 nan 8.210 nan 0.000 0.433 250 E N 0.917 121.074 120.200 -0.073 0.000 2.216 250 E HA -0.071 4.279 4.350 0.001 0.000 0.192 250 E C 2.216 178.781 176.600 -0.058 0.000 0.988 250 E CA 0.727 57.096 56.400 -0.051 0.000 0.834 250 E CB -0.172 29.506 29.700 -0.037 0.000 0.772 250 E HN 0.440 nan 8.360 nan 0.000 0.479 251 I N 0.151 120.669 120.570 -0.087 0.000 2.361 251 I HA -0.252 3.918 4.170 0.001 0.000 0.251 251 I C 2.042 178.143 176.117 -0.026 0.000 1.133 251 I CA 0.677 61.911 61.300 -0.110 0.000 1.413 251 I CB -0.138 37.697 38.000 -0.275 0.000 1.073 251 I HN 0.182 nan 8.210 nan 0.000 0.424 252 L N -0.007 121.229 121.223 0.022 0.000 2.079 252 L HA -0.278 4.062 4.340 0.001 0.000 0.210 252 L C 2.225 179.182 176.870 0.145 0.000 1.081 252 L CA 1.432 56.386 54.840 0.190 0.000 0.752 252 L CB -0.621 41.532 42.059 0.157 0.000 0.896 252 L HN 0.337 nan 8.230 nan 0.000 0.433 253 D N -0.452 119.968 120.400 0.033 0.000 2.149 253 D HA -0.152 4.489 4.640 0.001 0.000 0.201 253 D C 2.033 178.278 176.300 -0.091 0.000 0.972 253 D CA 0.796 54.782 54.000 -0.023 0.000 0.835 253 D CB 0.263 41.048 40.800 -0.026 0.000 0.966 253 D HN 0.267 nan 8.370 nan 0.000 0.476 254 E N 0.434 120.580 120.200 -0.090 0.000 2.153 254 E HA -0.103 4.247 4.350 0.001 0.000 0.194 254 E C 2.377 178.874 176.600 -0.172 0.000 0.988 254 E CA 0.308 56.628 56.400 -0.133 0.000 0.811 254 E CB -0.132 29.487 29.700 -0.136 0.000 0.746 254 E HN 0.221 nan 8.360 nan 0.000 0.466 255 V N 1.052 120.874 119.914 -0.153 0.000 2.427 255 V HA -0.218 3.902 4.120 0.001 0.000 0.248 255 V C 2.388 178.096 176.094 -0.644 0.000 1.051 255 V CA 1.586 63.718 62.300 -0.281 0.000 1.048 255 V CB -0.429 31.317 31.823 -0.129 0.000 0.666 255 V HN 0.144 nan 8.190 nan 0.000 0.456 256 R N -0.079 120.026 120.500 -0.658 0.000 2.070 256 R HA -0.188 4.152 4.340 0.001 0.000 0.232 256 R C 2.458 178.444 176.300 -0.524 0.000 1.138 256 R CA 1.833 57.419 56.100 -0.857 0.000 0.936 256 R CB -0.425 29.640 30.300 -0.392 0.000 0.839 256 R HN 0.554 nan 8.270 nan 0.000 0.429 257 Q N -0.457 119.165 119.800 -0.298 0.000 2.234 257 Q HA -0.104 4.236 4.340 0.001 0.000 0.206 257 Q C 1.437 177.321 176.000 -0.194 0.000 0.980 257 Q CA 1.357 57.042 55.803 -0.198 0.000 0.869 257 Q CB 0.058 28.708 28.738 -0.146 0.000 0.912 257 Q HN 0.356 nan 8.270 nan 0.000 0.436 258 A N 0.725 123.403 122.820 -0.238 0.000 2.337 258 A HA 0.062 4.382 4.320 0.001 0.000 0.227 258 A C 0.396 177.873 177.584 -0.179 0.000 1.259 258 A CA 0.148 52.078 52.037 -0.179 0.000 0.870 258 A CB -0.168 18.739 19.000 -0.155 0.000 0.927 258 A HN 0.502 nan 8.150 nan 0.000 0.497 259 N N -1.142 117.401 118.700 -0.263 0.000 2.740 259 N HA -0.294 4.446 4.740 0.001 0.000 0.248 259 N C -0.469 175.037 175.510 -0.006 0.000 1.062 259 N CA 1.099 54.056 53.050 -0.154 0.000 0.704 259 N CB -2.388 36.093 38.487 -0.010 0.000 0.968 259 N HN 0.660 nan 8.380 nan 0.000 0.547 260 Y N -3.644 116.526 120.300 -0.216 0.000 3.825 260 Y HA -0.312 4.238 4.550 0.001 0.000 0.221 260 Y C 1.032 176.871 175.900 -0.101 0.000 1.195 260 Y CA 1.043 58.999 58.100 -0.240 0.000 1.699 260 Y CB -2.448 35.891 38.460 -0.201 0.000 1.531 260 Y HN 0.404 nan 8.280 nan 0.000 0.640 261 T N 0.853 115.407 114.554 0.000 0.000 2.829 261 T HA 0.214 4.565 4.350 0.001 0.000 0.293 261 T C 0.898 175.606 174.700 0.013 0.000 0.970 261 T CA -0.322 61.790 62.100 0.019 0.000 1.168 261 T CB 0.260 69.137 68.868 0.015 0.000 0.911 261 T HN 0.321 nan 8.240 nan 0.000 0.535 262 L N 5.219 126.408 121.223 -0.057 0.000 2.627 262 L HA 0.226 4.567 4.340 0.001 0.000 0.233 262 L C 1.236 177.883 176.870 -0.372 0.000 1.144 262 L CA 1.059 55.811 54.840 -0.147 0.000 0.892 262 L CB -0.571 41.367 42.059 -0.201 0.000 1.039 262 L HN 0.771 nan 8.230 nan 0.000 0.442 263 H N -2.131 116.935 119.070 -0.006 0.000 2.784 263 H HA 0.376 4.933 4.556 0.001 0.000 0.273 263 H C 0.055 175.401 175.328 0.031 0.000 1.112 263 H CA -0.133 55.913 56.048 -0.002 0.000 1.162 263 H CB 0.673 30.378 29.762 -0.095 0.000 1.586 263 H HN 0.212 nan 8.280 nan 0.000 0.548 264 E N 0.734 120.983 120.200 0.082 0.000 2.356 264 E HA 0.329 4.679 4.350 0.001 0.000 0.275 264 E C -0.917 175.729 176.600 0.077 0.000 0.904 264 E CA -1.022 55.425 56.400 0.077 0.000 0.757 264 E CB 1.951 31.678 29.700 0.045 0.000 1.232 264 E HN 0.098 nan 8.360 nan 0.000 0.442 265 R N 3.864 124.425 120.500 0.101 0.000 2.233 265 R HA 0.268 4.609 4.340 0.001 0.000 0.334 265 R C -0.093 176.291 176.300 0.140 0.000 1.037 265 R CA -0.490 55.681 56.100 0.117 0.000 0.920 265 R CB 0.286 30.663 30.300 0.128 0.000 1.137 265 R HN 0.418 nan 8.270 nan 0.000 0.492 266 V N 2.479 122.435 119.914 0.070 0.000 3.441 266 V HA 0.639 4.760 4.120 0.001 0.000 0.300 266 V C -0.358 175.804 176.094 0.114 0.000 1.091 266 V CA -0.201 62.095 62.300 -0.008 0.000 1.099 266 V CB 0.604 32.376 31.823 -0.084 0.000 1.138 266 V HN 0.699 nan 8.190 nan 0.000 0.471 267 F N -1.235 118.678 119.950 -0.061 0.000 2.725 267 F HA 0.714 5.242 4.527 0.001 0.000 0.311 267 F C -1.171 174.580 175.800 -0.082 0.000 1.121 267 F CA -1.406 56.548 58.000 -0.077 0.000 0.978 267 F CB 0.493 39.457 39.000 -0.061 0.000 1.274 267 F HN 0.458 nan 8.300 nan 0.000 0.440 268 V N 2.461 122.463 119.914 0.147 0.000 2.583 268 V HA 0.312 4.433 4.120 0.001 0.000 0.287 268 V C 0.114 176.300 176.094 0.153 0.000 1.051 268 V CA -0.569 61.753 62.300 0.037 0.000 1.010 268 V CB 1.086 32.899 31.823 -0.016 0.000 0.988 268 V HN 0.794 nan 8.190 nan 0.000 0.478 269 E N 3.056 123.288 120.200 0.054 0.000 2.318 269 E HA 0.213 4.564 4.350 0.001 0.000 0.265 269 E C 0.665 177.235 176.600 -0.050 0.000 1.069 269 E CA -0.679 55.777 56.400 0.093 0.000 0.893 269 E CB 1.383 31.119 29.700 0.059 0.000 1.076 269 E HN 0.558 nan 8.360 nan 0.000 0.414 270 K N 1.510 121.863 120.400 -0.078 0.000 2.089 270 K HA -0.293 4.027 4.320 0.001 0.000 0.210 270 K C 2.115 178.589 176.600 -0.211 0.000 1.048 270 K CA 1.684 57.842 56.287 -0.216 0.000 0.926 270 K CB 0.005 32.434 32.500 -0.119 0.000 0.714 270 K HN 0.243 nan 8.250 nan 0.000 0.448 271 R N 1.361 121.806 120.500 -0.093 0.000 2.096 271 R HA -0.142 4.199 4.340 0.001 0.000 0.240 271 R C 2.124 178.382 176.300 -0.070 0.000 1.139 271 R CA 1.752 57.815 56.100 -0.061 0.000 0.952 271 R CB -0.332 29.950 30.300 -0.030 0.000 0.854 271 R HN 0.043 nan 8.270 nan 0.000 0.436 272 K N 0.811 121.165 120.400 -0.076 0.000 2.026 272 K HA -0.118 4.203 4.320 0.001 0.000 0.208 272 K C 1.899 178.458 176.600 -0.069 0.000 1.048 272 K CA 1.878 58.130 56.287 -0.058 0.000 0.929 272 K CB -0.179 32.287 32.500 -0.057 0.000 0.713 272 K HN 0.251 nan 8.250 nan 0.000 0.439 273 K N 0.058 120.354 120.400 -0.173 0.000 2.074 273 K HA -0.148 4.173 4.320 0.001 0.000 0.209 273 K C 2.128 178.675 176.600 -0.087 0.000 1.048 273 K CA 1.593 57.744 56.287 -0.226 0.000 0.926 273 K CB -0.200 31.925 32.500 -0.625 0.000 0.713 273 K HN 0.154 nan 8.250 nan 0.000 0.444 274 A N 1.829 124.578 122.820 -0.118 0.000 1.898 274 A HA -0.218 4.103 4.320 0.001 0.000 0.216 274 A C 2.068 179.773 177.584 0.201 0.000 1.181 274 A CA 1.875 54.015 52.037 0.172 0.000 0.620 274 A CB -0.377 18.714 19.000 0.151 0.000 0.819 274 A HN 0.257 nan 8.150 nan 0.000 0.442 275 K N 0.373 120.832 120.400 0.098 0.000 2.032 275 K HA -0.080 4.240 4.320 0.001 0.000 0.209 275 K C 1.669 178.365 176.600 0.159 0.000 1.048 275 K CA 1.913 58.262 56.287 0.102 0.000 0.927 275 K CB -0.704 31.819 32.500 0.038 0.000 0.712 275 K HN 0.405 nan 8.250 nan 0.000 0.441 276 L N -0.201 121.104 121.223 0.136 0.000 2.083 276 L HA -0.088 4.253 4.340 0.001 0.000 0.209 276 L C 2.477 179.488 176.870 0.234 0.000 1.083 276 L CA 1.457 56.392 54.840 0.158 0.000 0.752 276 L CB -0.490 41.646 42.059 0.130 0.000 0.899 276 L HN 0.226 nan 8.230 nan 0.000 0.433 277 F N -0.221 119.799 119.950 0.116 0.000 2.186 277 F HA -0.277 4.251 4.527 0.001 0.000 0.299 277 F C 2.855 178.706 175.800 0.085 0.000 1.090 277 F CA 1.397 59.462 58.000 0.108 0.000 1.307 277 F CB -0.164 38.934 39.000 0.163 0.000 1.019 277 F HN 0.175 nan 8.300 nan 0.000 0.489 278 H N 1.035 120.108 119.070 0.006 0.000 2.319 278 H HA -0.172 4.384 4.556 0.001 0.000 0.299 278 H C 1.796 177.074 175.328 -0.083 0.000 1.092 278 H CA 2.284 58.278 56.048 -0.090 0.000 1.302 278 H CB -0.262 29.501 29.762 0.002 0.000 1.373 278 H HN 0.462 nan 8.280 nan 0.000 0.497 279 E N 0.278 120.488 120.200 0.017 0.000 2.110 279 E HA -0.125 4.225 4.350 0.001 0.000 0.193 279 E C 2.581 179.156 176.600 -0.041 0.000 0.988 279 E CA 1.037 57.442 56.400 0.009 0.000 0.804 279 E CB 0.035 29.796 29.700 0.102 0.000 0.745 279 E HN 0.515 nan 8.360 nan 0.000 0.458 280 I N 1.862 122.415 120.570 -0.027 0.000 2.315 280 I HA -0.219 3.952 4.170 0.001 0.000 0.248 280 I C 1.737 177.865 176.117 0.017 0.000 1.117 280 I CA 0.788 62.114 61.300 0.042 0.000 1.404 280 I CB -0.220 37.824 38.000 0.073 0.000 1.071 280 I HN 0.073 nan 8.210 nan 0.000 0.419 281 N N 0.219 118.764 118.700 -0.258 0.000 2.494 281 N HA -0.030 4.711 4.740 0.001 0.000 0.182 281 N C 1.262 176.670 175.510 -0.170 0.000 1.076 281 N CA 0.551 53.459 53.050 -0.237 0.000 0.908 281 N CB 0.071 38.258 38.487 -0.499 0.000 0.967 281 N HN 0.130 nan 8.380 nan 0.000 0.449 282 S N 0.319 115.888 115.700 -0.219 0.000 2.803 282 S HA 0.189 4.659 4.470 0.001 0.000 0.228 282 S C 1.112 175.668 174.600 -0.073 0.000 0.953 282 S CA 0.234 58.330 58.200 -0.173 0.000 0.983 282 S CB 0.224 63.306 63.200 -0.196 0.000 0.784 282 S HN 0.330 nan 8.310 nan 0.000 0.498 283 K N -1.018 119.363 120.400 -0.032 0.000 2.665 283 K HA 0.227 4.547 4.320 0.001 0.000 0.197 283 K C -0.329 176.209 176.600 -0.105 0.000 1.463 283 K CA 0.134 56.391 56.287 -0.051 0.000 1.107 283 K CB 0.309 32.800 32.500 -0.015 0.000 1.584 283 K HN 0.154 nan 8.250 nan 0.000 0.558 284 Y N 0.000 120.247 120.300 -0.088 0.000 2.660 284 Y HA 0.000 4.551 4.550 0.001 0.000 0.201 284 Y CA 0.000 58.059 58.100 -0.069 0.000 1.940 284 Y CB 0.000 38.419 38.460 -0.068 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758