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 3npr_1_A 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 55.328 55.300 0.047 0.000 0.988 1 M CB 0.000 32.626 32.600 0.042 0.000 1.302 2 T N -2.643 111.948 114.554 0.061 0.000 2.732 2 T HA 0.629 4.977 4.350 -0.004 0.000 0.287 2 T C 1.416 176.162 174.700 0.076 0.000 0.993 2 T CA -0.530 61.609 62.100 0.065 0.000 0.966 2 T CB 1.650 70.560 68.868 0.070 0.000 1.047 2 T HN 0.488 nan 8.240 nan 0.000 0.527 3 M N -0.168 119.477 119.600 0.075 0.000 2.086 3 M HA -0.028 4.450 4.480 -0.004 0.000 0.261 3 M C 2.409 178.766 176.300 0.095 0.000 1.067 3 M CA 1.632 56.978 55.300 0.077 0.000 1.116 3 M CB -0.507 32.137 32.600 0.074 0.000 1.348 3 M HN 0.684 nan 8.290 nan 0.000 0.407 4 M N 1.079 120.744 119.600 0.109 0.000 2.082 4 M HA -0.249 4.228 4.480 -0.004 0.000 0.258 4 M C 1.312 177.752 176.300 0.233 0.000 1.069 4 M CA 1.992 57.373 55.300 0.135 0.000 1.102 4 M CB -0.640 32.026 32.600 0.109 0.000 1.336 4 M HN 0.146 nan 8.290 nan 0.000 0.404 5 D N -0.525 119.988 120.400 0.189 0.000 2.133 5 D HA -0.219 4.419 4.640 -0.004 0.000 0.195 5 D C 2.045 178.490 176.300 0.241 0.000 0.997 5 D CA 1.742 55.873 54.000 0.219 0.000 0.840 5 D CB -0.378 40.501 40.800 0.131 0.000 0.947 5 D HN 0.458 nan 8.370 nan 0.000 0.452 6 M N 0.357 120.055 119.600 0.164 0.000 2.117 6 M HA -0.148 4.330 4.480 -0.004 0.000 0.262 6 M C 1.754 178.149 176.300 0.158 0.000 1.065 6 M CA 0.950 56.332 55.300 0.137 0.000 1.114 6 M CB -0.161 32.489 32.600 0.084 0.000 1.361 6 M HN -0.048 nan 8.290 nan 0.000 0.408 7 N N 0.339 119.112 118.700 0.123 0.000 2.069 7 N HA -0.150 4.588 4.740 -0.004 0.000 0.191 7 N C 1.496 177.052 175.510 0.076 0.000 1.031 7 N CA 1.587 54.674 53.050 0.062 0.000 0.852 7 N CB -0.598 37.844 38.487 -0.075 0.000 1.018 7 N HN 0.280 nan 8.380 nan 0.000 0.423 8 F N 1.365 121.426 119.950 0.185 0.000 2.186 8 F HA -0.053 4.472 4.527 -0.004 0.000 0.299 8 F C 2.352 178.324 175.800 0.288 0.000 1.090 8 F CA 0.954 59.124 58.000 0.284 0.000 1.307 8 F CB -0.206 38.970 39.000 0.293 0.000 1.019 8 F HN 0.061 nan 8.300 nan 0.000 0.489 9 K N -0.570 120.050 120.400 0.366 0.000 2.148 9 K HA -0.252 4.066 4.320 -0.004 0.000 0.204 9 K C 2.174 178.832 176.600 0.096 0.000 1.050 9 K CA 1.283 57.683 56.287 0.188 0.000 0.942 9 K CB -0.615 31.982 32.500 0.161 0.000 0.724 9 K HN 0.289 nan 8.250 nan 0.000 0.446 10 Y N 1.300 121.619 120.300 0.031 0.000 2.145 10 Y HA -0.253 4.296 4.550 -0.003 0.000 0.286 10 Y C 2.086 177.987 175.900 0.002 0.000 1.145 10 Y CA 1.404 59.502 58.100 -0.003 0.000 1.148 10 Y CB -0.726 37.737 38.460 0.005 0.000 0.981 10 Y HN 0.186 nan 8.280 nan 0.000 0.507 11 C N -0.104 119.128 119.300 -0.114 0.000 2.413 11 C HA -0.229 4.229 4.460 -0.004 0.000 0.276 11 C C 2.719 177.632 174.990 -0.128 0.000 1.248 11 C CA 1.669 60.618 59.018 -0.114 0.000 1.742 11 C CB -1.709 26.108 27.740 0.127 0.000 2.017 11 C HN 0.720 nan 8.230 nan 0.000 0.481 12 H N 0.958 119.781 119.070 -0.412 0.000 2.290 12 H HA -0.212 4.341 4.556 -0.004 0.000 0.298 12 H C 2.463 177.443 175.328 -0.579 0.000 1.087 12 H CA 1.915 57.375 56.048 -0.981 0.000 1.291 12 H CB -0.185 28.620 29.762 -1.594 0.000 1.369 12 H HN 0.441 nan 8.280 nan 0.000 0.492 13 K N 0.644 120.793 120.400 -0.419 0.000 2.059 13 K HA -0.191 4.127 4.320 -0.004 0.000 0.212 13 K C 2.265 178.693 176.600 -0.286 0.000 1.050 13 K CA 2.028 58.098 56.287 -0.362 0.000 0.927 13 K CB -0.190 32.185 32.500 -0.208 0.000 0.714 13 K HN 0.355 nan 8.250 nan 0.000 0.447 14 I N 0.739 121.151 120.570 -0.264 0.000 2.208 14 I HA -0.315 3.853 4.170 -0.004 0.000 0.245 14 I C 2.722 178.838 176.117 -0.002 0.000 1.097 14 I CA 1.438 62.694 61.300 -0.074 0.000 1.363 14 I CB -0.150 37.790 38.000 -0.099 0.000 1.051 14 I HN 0.386 nan 8.210 nan 0.000 0.413 15 M N 0.485 119.967 119.600 -0.196 0.000 2.175 15 M HA -0.215 4.263 4.480 -0.004 0.000 0.264 15 M C 2.198 178.310 176.300 -0.314 0.000 1.063 15 M CA 1.809 56.806 55.300 -0.506 0.000 1.119 15 M CB -0.006 32.264 32.600 -0.549 0.000 1.377 15 M HN -0.004 nan 8.290 nan 0.000 0.415 16 K N 0.096 120.338 120.400 -0.264 0.000 2.097 16 K HA -0.178 4.140 4.320 -0.004 0.000 0.206 16 K C 2.012 178.495 176.600 -0.194 0.000 1.049 16 K CA 1.427 57.583 56.287 -0.218 0.000 0.933 16 K CB -0.134 32.174 32.500 -0.320 0.000 0.717 16 K HN 0.265 nan 8.250 nan 0.000 0.442 17 K N 0.004 120.260 120.400 -0.242 0.000 2.032 17 K HA -0.171 4.147 4.320 -0.004 0.000 0.209 17 K C 1.737 178.147 176.600 -0.316 0.000 1.048 17 K CA 1.496 57.586 56.287 -0.329 0.000 0.927 17 K CB 0.070 32.273 32.500 -0.495 0.000 0.712 17 K HN 0.295 nan 8.250 nan 0.000 0.441 18 H N -2.121 116.930 119.070 -0.032 0.000 2.654 18 H HA 0.170 4.724 4.556 -0.004 0.000 0.264 18 H C 0.114 175.497 175.328 0.092 0.000 0.954 18 H CA 0.327 56.410 56.048 0.058 0.000 1.199 18 H CB 1.096 30.957 29.762 0.165 0.000 1.446 18 H HN -0.035 nan 8.280 nan 0.000 0.516 19 S N 1.266 117.030 115.700 0.107 0.000 2.204 19 S HA 0.169 4.637 4.470 -0.004 0.000 0.147 19 S C 0.927 175.554 174.600 0.045 0.000 1.711 19 S CA -0.559 57.717 58.200 0.127 0.000 1.274 19 S CB 0.174 63.434 63.200 0.101 0.000 1.257 19 S HN 0.055 nan 8.310 nan 0.000 0.404 20 K N 1.006 121.420 120.400 0.023 0.000 2.097 20 K HA -0.005 4.312 4.320 -0.004 0.000 0.206 20 K C 1.900 178.503 176.600 0.005 0.000 1.049 20 K CA 1.374 57.663 56.287 0.003 0.000 0.933 20 K CB -0.625 31.864 32.500 -0.019 0.000 0.717 20 K HN 0.497 nan 8.250 nan 0.000 0.442 21 S N 0.871 116.525 115.700 -0.076 0.000 2.357 21 S HA -0.023 4.445 4.470 -0.004 0.000 0.221 21 S C 1.922 176.447 174.600 -0.126 0.000 1.031 21 S CA 0.931 59.033 58.200 -0.163 0.000 0.982 21 S CB -0.354 62.681 63.200 -0.276 0.000 0.853 21 S HN 0.128 nan 8.310 nan 0.000 0.458 22 F N 1.831 121.844 119.950 0.105 0.000 2.259 22 F HA 0.111 4.637 4.527 -0.002 0.000 0.298 22 F C 2.808 178.712 175.800 0.174 0.000 1.088 22 F CA 0.160 58.238 58.000 0.129 0.000 1.358 22 F CB -1.194 37.984 39.000 0.296 0.000 1.040 22 F HN 0.154 nan 8.300 nan 0.000 0.505 23 S N -0.547 115.302 115.700 0.247 0.000 2.359 23 S HA -0.314 4.154 4.470 -0.004 0.000 0.222 23 S C 2.139 176.829 174.600 0.149 0.000 1.038 23 S CA 1.542 59.847 58.200 0.175 0.000 1.051 23 S CB -0.785 62.450 63.200 0.059 0.000 0.944 23 S HN 0.459 nan 8.310 nan 0.000 0.433 24 Y N 1.723 122.020 120.300 -0.005 0.000 2.151 24 Y HA -0.205 4.344 4.550 -0.000 0.000 0.284 24 Y C 2.322 178.138 175.900 -0.140 0.000 1.166 24 Y CA 1.751 59.816 58.100 -0.058 0.000 1.163 24 Y CB -0.689 37.725 38.460 -0.077 0.000 0.974 24 Y HN 0.339 nan 8.280 nan 0.000 0.511 25 A N -0.557 122.258 122.820 -0.008 0.000 1.854 25 A HA -0.097 4.221 4.320 -0.004 0.000 0.214 25 A C 1.871 179.250 177.584 -0.342 0.000 1.192 25 A CA 1.531 53.394 52.037 -0.290 0.000 0.611 25 A CB -1.261 17.457 19.000 -0.469 0.000 0.832 25 A HN 0.463 nan 8.150 nan 0.000 0.442 26 F N 0.613 120.568 119.950 0.008 0.000 2.558 26 F HA -0.003 4.522 4.527 -0.003 0.000 0.298 26 F C 1.443 177.223 175.800 -0.033 0.000 1.119 26 F CA 0.788 58.772 58.000 -0.027 0.000 1.451 26 F CB -0.323 38.685 39.000 0.012 0.000 1.091 26 F HN 0.173 nan 8.300 nan 0.000 0.563 27 D N 0.103 120.596 120.400 0.154 0.000 2.350 27 D HA -0.067 4.571 4.640 -0.004 0.000 0.216 27 D C 1.949 178.237 176.300 -0.020 0.000 0.968 27 D CA 0.853 54.932 54.000 0.131 0.000 0.894 27 D CB -0.198 40.693 40.800 0.152 0.000 0.909 27 D HN 0.274 nan 8.370 nan 0.000 0.520 28 L N -0.170 120.986 121.223 -0.112 0.000 2.591 28 L HA 0.121 4.459 4.340 -0.004 0.000 0.228 28 L C 0.830 177.645 176.870 -0.093 0.000 1.133 28 L CA -0.129 54.625 54.840 -0.143 0.000 0.880 28 L CB -0.016 41.870 42.059 -0.288 0.000 1.033 28 L HN -0.070 nan 8.230 nan 0.000 0.450 29 L N 0.116 121.292 121.223 -0.078 0.000 2.476 29 L HA 0.153 4.491 4.340 -0.004 0.000 0.264 29 L C -1.750 175.054 176.870 -0.110 0.000 1.224 29 L CA -1.775 53.015 54.840 -0.083 0.000 0.821 29 L CB -0.167 41.843 42.059 -0.081 0.000 1.101 29 L HN -0.167 nan 8.230 nan 0.000 0.488 30 P HA -0.059 nan 4.420 nan 0.000 0.269 30 P C 0.188 177.372 177.300 -0.192 0.000 1.211 30 P CA -0.037 62.991 63.100 -0.120 0.000 0.781 30 P CB 0.554 32.195 31.700 -0.099 0.000 0.877 31 E N 1.301 121.385 120.200 -0.194 0.000 2.058 31 E HA -0.243 4.105 4.350 -0.004 0.000 0.194 31 E C 1.104 177.477 176.600 -0.378 0.000 0.997 31 E CA 1.947 58.181 56.400 -0.277 0.000 0.801 31 E CB -0.602 28.978 29.700 -0.201 0.000 0.746 31 E HN 0.358 nan 8.360 nan 0.000 0.450 32 D N -0.517 119.709 120.400 -0.291 0.000 2.183 32 D HA -0.092 4.546 4.640 -0.004 0.000 0.203 32 D C 1.839 177.948 176.300 -0.319 0.000 0.969 32 D CA 0.837 54.649 54.000 -0.312 0.000 0.842 32 D CB -0.058 40.612 40.800 -0.216 0.000 0.957 32 D HN 0.346 nan 8.370 nan 0.000 0.484 33 Q N -0.218 119.417 119.800 -0.276 0.000 2.163 33 Q HA -0.011 4.327 4.340 -0.004 0.000 0.198 33 Q C 2.147 177.931 176.000 -0.361 0.000 0.954 33 Q CA 0.587 56.238 55.803 -0.253 0.000 0.851 33 Q CB 0.054 28.689 28.738 -0.171 0.000 0.928 33 Q HN 0.293 nan 8.270 nan 0.000 0.459 34 R N 0.957 121.173 120.500 -0.473 0.000 2.115 34 R HA -0.069 4.269 4.340 -0.004 0.000 0.230 34 R C 1.649 177.147 176.300 -1.337 0.000 1.111 34 R CA 1.293 56.963 56.100 -0.717 0.000 0.976 34 R CB -0.111 29.815 30.300 -0.624 0.000 0.870 34 R HN 0.019 nan 8.270 nan 0.000 0.445 35 K N 0.774 120.463 120.400 -1.185 0.000 2.062 35 K HA 0.020 4.337 4.320 -0.004 0.000 0.205 35 K C 2.327 178.743 176.600 -0.307 0.000 1.051 35 K CA 1.275 56.934 56.287 -1.048 0.000 0.941 35 K CB -0.171 31.688 32.500 -1.067 0.000 0.719 35 K HN 0.285 nan 8.250 nan 0.000 0.440 36 A N 1.016 123.676 122.820 -0.266 0.000 1.908 36 A HA -0.151 4.167 4.320 -0.004 0.000 0.218 36 A C 2.329 179.892 177.584 -0.036 0.000 1.181 36 A CA 1.578 53.593 52.037 -0.037 0.000 0.627 36 A CB -0.707 18.242 19.000 -0.087 0.000 0.818 36 A HN 0.082 nan 8.150 nan 0.000 0.445 37 V N -1.446 118.363 119.914 -0.175 0.000 2.358 37 V HA -0.250 3.868 4.120 -0.004 0.000 0.246 37 V C 2.424 178.585 176.094 0.112 0.000 1.047 37 V CA 1.597 63.811 62.300 -0.144 0.000 1.035 37 V CB -1.050 30.589 31.823 -0.308 0.000 0.658 37 V HN 0.774 nan 8.190 nan 0.000 0.452 38 W N 0.514 121.835 121.300 0.035 0.000 2.318 38 W HA -0.214 4.443 4.660 -0.004 0.000 0.313 38 W C 2.759 179.358 176.519 0.133 0.000 1.221 38 W CA 1.587 58.992 57.345 0.100 0.000 1.266 38 W CB -1.718 27.812 29.460 0.117 0.000 1.150 38 W HN 0.318 nan 8.180 nan 0.000 0.496 39 A N 0.187 123.232 122.820 0.375 0.000 1.877 39 A HA -0.151 4.167 4.320 -0.004 0.000 0.216 39 A C 2.090 179.754 177.584 0.132 0.000 1.186 39 A CA 1.942 54.092 52.037 0.189 0.000 0.620 39 A CB -1.024 18.070 19.000 0.158 0.000 0.822 39 A HN 0.221 nan 8.150 nan 0.000 0.443 40 I N -2.053 118.599 120.570 0.137 0.000 2.286 40 I HA -0.251 3.917 4.170 -0.004 0.000 0.248 40 I C 2.417 178.582 176.117 0.081 0.000 1.115 40 I CA 1.531 62.904 61.300 0.121 0.000 1.392 40 I CB -0.329 37.694 38.000 0.038 0.000 1.065 40 I HN 0.536 nan 8.210 nan 0.000 0.418 41 Y N 1.556 121.868 120.300 0.020 0.000 2.128 41 Y HA -0.309 4.238 4.550 -0.004 0.000 0.284 41 Y C 2.477 178.383 175.900 0.009 0.000 1.154 41 Y CA 1.603 59.710 58.100 0.011 0.000 1.149 41 Y CB -0.333 38.160 38.460 0.056 0.000 0.976 41 Y HN 0.127 nan 8.280 nan 0.000 0.505 42 A N -1.013 121.916 122.820 0.181 0.000 1.969 42 A HA -0.088 4.230 4.320 -0.004 0.000 0.218 42 A C 2.324 179.869 177.584 -0.065 0.000 1.169 42 A CA 1.630 53.715 52.037 0.079 0.000 0.635 42 A CB -1.189 17.833 19.000 0.036 0.000 0.810 42 A HN 0.336 nan 8.150 nan 0.000 0.445 43 V N -0.884 118.980 119.914 -0.083 0.000 2.307 43 V HA -0.306 3.812 4.120 -0.004 0.000 0.245 43 V C 2.625 178.624 176.094 -0.158 0.000 1.045 43 V CA 2.096 64.300 62.300 -0.160 0.000 1.024 43 V CB -0.974 30.698 31.823 -0.253 0.000 0.651 43 V HN 0.702 nan 8.190 nan 0.000 0.449 44 C N -0.366 118.850 119.300 -0.139 0.000 2.425 44 C HA -0.113 4.345 4.460 -0.004 0.000 0.277 44 C C 2.936 177.773 174.990 -0.255 0.000 1.280 44 C CA 1.285 60.202 59.018 -0.169 0.000 1.744 44 C CB -1.026 26.580 27.740 -0.223 0.000 1.989 44 C HN 0.594 nan 8.230 nan 0.000 0.491 45 R N 1.379 121.664 120.500 -0.358 0.000 2.075 45 R HA -0.066 4.272 4.340 -0.004 0.000 0.232 45 R C 2.132 178.337 176.300 -0.158 0.000 1.126 45 R CA 1.533 57.450 56.100 -0.306 0.000 0.963 45 R CB -0.268 29.856 30.300 -0.293 0.000 0.858 45 R HN 0.207 nan 8.270 nan 0.000 0.435 46 K N 0.574 120.918 120.400 -0.095 0.000 2.057 46 K HA -0.085 4.233 4.320 -0.004 0.000 0.207 46 K C 2.056 178.656 176.600 0.000 0.000 1.049 46 K CA 1.581 57.879 56.287 0.018 0.000 0.931 46 K CB -0.468 32.063 32.500 0.051 0.000 0.714 46 K HN 0.298 nan 8.250 nan 0.000 0.440 47 I N 0.739 121.259 120.570 -0.082 0.000 2.179 47 I HA -0.291 3.877 4.170 -0.004 0.000 0.242 47 I C 1.945 178.018 176.117 -0.074 0.000 1.088 47 I CA 1.534 62.778 61.300 -0.093 0.000 1.357 47 I CB -0.240 37.700 38.000 -0.101 0.000 1.051 47 I HN 0.143 nan 8.210 nan 0.000 0.409 48 D N 0.388 120.736 120.400 -0.086 0.000 2.264 48 D HA -0.181 4.457 4.640 -0.004 0.000 0.208 48 D C 1.272 177.543 176.300 -0.050 0.000 0.966 48 D CA 1.064 55.022 54.000 -0.072 0.000 0.864 48 D CB 0.090 40.835 40.800 -0.092 0.000 0.933 48 D HN 0.235 nan 8.370 nan 0.000 0.499 49 D N -1.570 118.804 120.400 -0.043 0.000 2.369 49 D HA 0.026 4.664 4.640 -0.004 0.000 0.211 49 D C 1.784 178.090 176.300 0.010 0.000 1.077 49 D CA 0.223 54.202 54.000 -0.033 0.000 0.842 49 D CB 0.189 40.946 40.800 -0.072 0.000 0.947 49 D HN 0.166 nan 8.370 nan 0.000 0.509 50 S N 0.096 115.835 115.700 0.065 0.000 2.447 50 S HA -0.092 4.376 4.470 -0.004 0.000 0.233 50 S C 1.824 176.495 174.600 0.119 0.000 1.006 50 S CA 0.364 58.679 58.200 0.192 0.000 0.957 50 S CB -0.034 63.278 63.200 0.187 0.000 0.773 50 S HN 0.063 nan 8.310 nan 0.000 0.507 51 I N 3.186 123.782 120.570 0.043 0.000 2.333 51 I HA -0.034 4.134 4.170 -0.004 0.000 0.246 51 I C 0.936 177.071 176.117 0.030 0.000 1.106 51 I CA 0.983 62.305 61.300 0.038 0.000 1.411 51 I CB -1.449 36.556 38.000 0.008 0.000 1.082 51 I HN 0.250 nan 8.210 nan 0.000 0.420 52 D N 0.607 121.005 120.400 -0.004 0.000 2.332 52 D HA -0.011 4.627 4.640 -0.004 0.000 0.244 52 D C 2.032 178.288 176.300 -0.075 0.000 1.136 52 D CA 0.212 54.195 54.000 -0.028 0.000 0.884 52 D CB -0.206 40.574 40.800 -0.034 0.000 0.906 52 D HN 0.107 nan 8.370 nan 0.000 0.520 53 V N -0.445 119.412 119.914 -0.096 0.000 2.273 53 V HA -0.186 3.931 4.120 -0.004 0.000 0.242 53 V C 1.460 177.347 176.094 -0.346 0.000 1.035 53 V CA 1.346 63.490 62.300 -0.261 0.000 1.013 53 V CB -0.412 31.180 31.823 -0.385 0.000 0.652 53 V HN 0.181 nan 8.190 nan 0.000 0.452 54 Y N -0.268 120.011 120.300 -0.036 0.000 2.535 54 Y HA 0.487 5.035 4.550 -0.003 0.000 0.266 54 Y C 1.923 177.821 175.900 -0.003 0.000 1.088 54 Y CA 0.712 58.803 58.100 -0.014 0.000 1.285 54 Y CB 0.796 39.262 38.460 0.009 0.000 1.166 54 Y HN 0.318 nan 8.280 nan 0.000 0.525 55 G N -0.016 108.866 108.800 0.138 0.000 2.229 55 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.189 55 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.189 55 G C -0.330 174.626 174.900 0.093 0.000 1.000 55 G CA 0.097 45.251 45.100 0.090 0.000 0.663 55 G HN 0.451 nan 8.290 nan 0.000 0.493 56 D N -0.687 119.790 120.400 0.129 0.000 2.781 56 D HA 0.546 5.184 4.640 -0.004 0.000 0.295 56 D C 0.999 177.374 176.300 0.125 0.000 1.143 56 D CA -0.380 53.686 54.000 0.109 0.000 1.076 56 D CB -0.069 40.785 40.800 0.090 0.000 1.444 56 D HN 0.501 nan 8.370 nan 0.000 0.567 57 I N -2.206 118.438 120.570 0.123 0.000 3.680 57 I HA 0.147 4.315 4.170 -0.004 0.000 0.306 57 I C 1.447 177.645 176.117 0.135 0.000 1.260 57 I CA 0.297 61.679 61.300 0.137 0.000 1.201 57 I CB -0.834 37.320 38.000 0.257 0.000 1.009 57 I HN 0.286 nan 8.210 nan 0.000 0.467 58 Q N 0.466 120.351 119.800 0.142 0.000 2.016 58 Q HA -0.130 4.208 4.340 -0.004 0.000 0.200 58 Q C 1.938 178.049 176.000 0.186 0.000 0.978 58 Q CA 1.755 57.630 55.803 0.120 0.000 0.833 58 Q CB -0.277 28.476 28.738 0.024 0.000 0.895 58 Q HN 0.614 nan 8.270 nan 0.000 0.427 59 F N 0.857 120.872 119.950 0.108 0.000 2.234 59 F HA -0.170 4.354 4.527 -0.004 0.000 0.299 59 F C 1.846 177.660 175.800 0.023 0.000 1.087 59 F CA 0.597 58.653 58.000 0.092 0.000 1.340 59 F CB -0.065 39.003 39.000 0.114 0.000 1.031 59 F HN 0.057 nan 8.300 nan 0.000 0.500 60 L N 0.900 122.141 121.223 0.031 0.000 2.027 60 L HA -0.214 4.124 4.340 -0.004 0.000 0.206 60 L C 2.071 178.872 176.870 -0.115 0.000 1.074 60 L CA 1.820 56.579 54.840 -0.135 0.000 0.745 60 L CB -1.170 40.743 42.059 -0.243 0.000 0.898 60 L HN 0.080 nan 8.230 nan 0.000 0.433 61 N N -0.608 118.093 118.700 0.002 0.000 2.244 61 N HA -0.193 4.545 4.740 -0.004 0.000 0.183 61 N C 1.766 177.263 175.510 -0.022 0.000 1.016 61 N CA 1.223 54.306 53.050 0.054 0.000 0.866 61 N CB -0.245 38.302 38.487 0.099 0.000 0.980 61 N HN 0.558 nan 8.380 nan 0.000 0.430 62 Q N 0.705 120.463 119.800 -0.069 0.000 2.061 62 Q HA -0.041 4.297 4.340 -0.004 0.000 0.204 62 Q C 2.181 178.066 176.000 -0.192 0.000 0.984 62 Q CA 1.040 56.774 55.803 -0.115 0.000 0.846 62 Q CB -0.135 28.523 28.738 -0.133 0.000 0.902 62 Q HN 0.385 nan 8.270 nan 0.000 0.421 63 I N 0.673 121.047 120.570 -0.326 0.000 2.179 63 I HA -0.314 3.854 4.170 -0.004 0.000 0.242 63 I C 2.520 178.531 176.117 -0.177 0.000 1.088 63 I CA 1.233 62.335 61.300 -0.329 0.000 1.357 63 I CB -0.265 37.503 38.000 -0.387 0.000 1.051 63 I HN 0.172 nan 8.210 nan 0.000 0.409 64 K N 1.140 121.481 120.400 -0.097 0.000 2.057 64 K HA -0.210 4.108 4.320 -0.004 0.000 0.207 64 K C 1.950 178.545 176.600 -0.009 0.000 1.049 64 K CA 1.596 57.884 56.287 0.001 0.000 0.931 64 K CB -0.000 32.525 32.500 0.042 0.000 0.714 64 K HN 0.344 nan 8.250 nan 0.000 0.440 65 E N 0.413 120.593 120.200 -0.033 0.000 2.106 65 E HA -0.181 4.167 4.350 -0.004 0.000 0.192 65 E C 1.680 178.272 176.600 -0.013 0.000 0.984 65 E CA 1.173 57.557 56.400 -0.027 0.000 0.806 65 E CB -0.054 29.637 29.700 -0.015 0.000 0.750 65 E HN 0.364 nan 8.360 nan 0.000 0.458 66 D N 0.966 121.360 120.400 -0.010 0.000 2.104 66 D HA -0.139 4.499 4.640 -0.004 0.000 0.194 66 D C 1.987 178.277 176.300 -0.018 0.000 0.994 66 D CA 0.901 54.929 54.000 0.047 0.000 0.830 66 D CB -0.203 40.558 40.800 -0.064 0.000 0.959 66 D HN 0.181 nan 8.370 nan 0.000 0.452 67 I N 0.661 121.192 120.570 -0.064 0.000 2.286 67 I HA -0.265 3.902 4.170 -0.004 0.000 0.248 67 I C 2.368 178.501 176.117 0.027 0.000 1.115 67 I CA 1.032 62.322 61.300 -0.016 0.000 1.392 67 I CB -0.219 37.782 38.000 0.000 0.000 1.065 67 I HN 0.010 nan 8.210 nan 0.000 0.418 68 Q N 0.114 119.937 119.800 0.038 0.000 2.119 68 Q HA -0.131 4.207 4.340 -0.004 0.000 0.201 68 Q C 2.446 178.360 176.000 -0.143 0.000 0.972 68 Q CA 1.557 57.338 55.803 -0.037 0.000 0.847 68 Q CB -0.067 28.623 28.738 -0.079 0.000 0.903 68 Q HN 0.423 nan 8.270 nan 0.000 0.433 69 S N 1.056 116.672 115.700 -0.140 0.000 2.359 69 S HA -0.168 4.300 4.470 -0.004 0.000 0.224 69 S C 1.954 176.364 174.600 -0.316 0.000 1.035 69 S CA 1.149 59.184 58.200 -0.276 0.000 1.018 69 S CB -0.254 62.653 63.200 -0.490 0.000 0.876 69 S HN 0.289 nan 8.310 nan 0.000 0.448 70 I N 1.339 121.796 120.570 -0.187 0.000 2.179 70 I HA -0.210 3.958 4.170 -0.004 0.000 0.242 70 I C 2.727 178.719 176.117 -0.210 0.000 1.088 70 I CA 1.448 62.725 61.300 -0.038 0.000 1.357 70 I CB -0.376 37.683 38.000 0.098 0.000 1.051 70 I HN 0.391 nan 8.210 nan 0.000 0.409 71 E N 1.537 121.400 120.200 -0.561 0.000 2.058 71 E HA -0.312 4.036 4.350 -0.004 0.000 0.194 71 E C 2.245 178.563 176.600 -0.470 0.000 0.997 71 E CA 1.597 57.378 56.400 -1.032 0.000 0.801 71 E CB -0.020 28.952 29.700 -1.213 0.000 0.746 71 E HN 0.343 nan 8.360 nan 0.000 0.450 72 K N -1.013 119.161 120.400 -0.378 0.000 2.116 72 K HA -0.099 4.219 4.320 -0.004 0.000 0.203 72 K C -0.066 176.221 176.600 -0.522 0.000 1.052 72 K CA 0.843 56.852 56.287 -0.465 0.000 0.952 72 K CB 0.204 32.373 32.500 -0.553 0.000 0.729 72 K HN 0.132 nan 8.250 nan 0.000 0.446 73 Y N 0.349 120.666 120.300 0.029 0.000 2.511 73 Y HA 0.273 4.821 4.550 -0.004 0.000 0.356 73 Y C -2.138 173.893 175.900 0.218 0.000 1.002 73 Y CA -2.598 55.599 58.100 0.162 0.000 1.127 73 Y CB 1.452 40.082 38.460 0.283 0.000 1.137 73 Y HN 0.114 nan 8.280 nan 0.000 0.652 74 P HA -0.140 nan 4.420 nan 0.000 0.225 74 P C 0.381 177.587 177.300 -0.158 0.000 1.148 74 P CA 1.608 64.707 63.100 -0.002 0.000 0.779 74 P CB 0.219 31.821 31.700 -0.163 0.000 0.780 75 Y N -0.897 119.501 120.300 0.163 0.000 2.531 75 Y HA 0.211 4.759 4.550 -0.003 0.000 0.249 75 Y C 1.118 177.039 175.900 0.034 0.000 1.168 75 Y CA -0.329 57.826 58.100 0.091 0.000 1.226 75 Y CB 0.237 38.736 38.460 0.066 0.000 1.177 75 Y HN -0.135 nan 8.280 nan 0.000 0.527 76 E N -0.121 120.126 120.200 0.078 0.000 2.248 76 E HA 0.077 4.424 4.350 -0.004 0.000 0.272 76 E C -1.253 175.068 176.600 -0.465 0.000 1.008 76 E CA -0.984 55.322 56.400 -0.156 0.000 0.856 76 E CB 1.376 30.939 29.700 -0.228 0.000 1.120 76 E HN 0.182 nan 8.360 nan 0.000 0.397 77 Y N 2.687 122.737 120.300 -0.417 0.000 2.436 77 Y HA 0.037 4.585 4.550 -0.003 0.000 0.336 77 Y C -0.201 175.332 175.900 -0.612 0.000 1.049 77 Y CA 0.237 58.084 58.100 -0.423 0.000 1.294 77 Y CB 0.283 38.606 38.460 -0.227 0.000 1.179 77 Y HN 0.329 nan 8.280 nan 0.000 0.520 78 H N 4.922 123.405 119.070 -0.978 0.000 2.492 78 H HA 0.225 4.779 4.556 -0.004 0.000 0.345 78 H C -0.831 173.783 175.328 -1.190 0.000 1.136 78 H CA -0.840 54.657 56.048 -0.919 0.000 1.202 78 H CB 1.052 30.106 29.762 -1.180 0.000 1.524 78 H HN 0.697 nan 8.280 nan 0.000 0.506 79 H N 2.575 121.385 119.070 -0.435 0.000 2.969 79 H HA 0.117 4.670 4.556 -0.004 0.000 0.269 79 H C -0.282 174.938 175.328 -0.181 0.000 1.223 79 H CA -0.169 55.741 56.048 -0.231 0.000 1.400 79 H CB -0.670 29.080 29.762 -0.020 0.000 1.500 79 H HN 0.276 nan 8.280 nan 0.000 0.486 80 F N 1.290 121.244 119.950 0.007 0.000 2.471 80 F HA 0.037 4.562 4.527 -0.003 0.000 0.353 80 F C 1.687 177.504 175.800 0.029 0.000 1.113 80 F CA 0.019 58.017 58.000 -0.003 0.000 1.262 80 F CB 0.955 39.927 39.000 -0.046 0.000 1.146 80 F HN 0.571 nan 8.300 nan 0.000 0.578 81 Q N 1.079 121.013 119.800 0.224 0.000 2.269 81 Q HA -0.034 4.304 4.340 -0.004 0.000 0.201 81 Q C 1.624 177.693 176.000 0.115 0.000 0.946 81 Q CA 1.163 57.046 55.803 0.134 0.000 0.877 81 Q CB 0.078 28.864 28.738 0.080 0.000 0.963 81 Q HN 0.803 nan 8.270 nan 0.000 0.472 82 S N 0.420 116.141 115.700 0.035 0.000 2.661 82 S HA 0.026 4.494 4.470 -0.004 0.000 0.162 82 S C 0.441 175.146 174.600 0.176 0.000 0.788 82 S CA -0.115 58.053 58.200 -0.053 0.000 1.003 82 S CB -0.158 62.718 63.200 -0.541 0.000 0.713 82 S HN 0.091 nan 8.310 nan 0.000 0.519 83 D N 0.426 120.874 120.400 0.080 0.000 2.461 83 D HA 0.358 4.996 4.640 -0.004 0.000 0.240 83 D C 0.841 177.163 176.300 0.036 0.000 1.094 83 D CA -0.511 53.571 54.000 0.137 0.000 0.868 83 D CB 1.295 42.221 40.800 0.210 0.000 1.062 83 D HN 0.394 nan 8.370 nan 0.000 0.530 84 R N 3.301 123.850 120.500 0.081 0.000 2.096 84 R HA -0.157 4.180 4.340 -0.004 0.000 0.240 84 R C 1.746 178.064 176.300 0.029 0.000 1.139 84 R CA 1.440 57.605 56.100 0.108 0.000 0.952 84 R CB 0.222 30.601 30.300 0.132 0.000 0.854 84 R HN 0.371 nan 8.270 nan 0.000 0.436 85 R N -0.109 120.396 120.500 0.008 0.000 2.096 85 R HA -0.097 4.241 4.340 -0.004 0.000 0.235 85 R C 2.329 178.643 176.300 0.022 0.000 1.127 85 R CA 1.720 57.829 56.100 0.014 0.000 0.968 85 R CB -0.250 30.017 30.300 -0.054 0.000 0.861 85 R HN 0.346 nan 8.270 nan 0.000 0.440 86 I N 0.018 120.612 120.570 0.041 0.000 2.333 86 I HA -0.207 3.961 4.170 -0.004 0.000 0.246 86 I C 2.182 178.165 176.117 -0.223 0.000 1.106 86 I CA 0.816 62.085 61.300 -0.051 0.000 1.411 86 I CB -0.094 37.895 38.000 -0.019 0.000 1.082 86 I HN 0.137 nan 8.210 nan 0.000 0.420 87 M N -0.255 119.120 119.600 -0.375 0.000 2.254 87 M HA -0.088 4.389 4.480 -0.004 0.000 0.265 87 M C 2.321 178.275 176.300 -0.577 0.000 1.066 87 M CA 1.392 56.231 55.300 -0.768 0.000 1.123 87 M CB -0.682 30.951 32.600 -1.611 0.000 1.388 87 M HN 0.227 nan 8.290 nan 0.000 0.425 88 M N -0.080 119.389 119.600 -0.218 0.000 2.159 88 M HA -0.099 4.379 4.480 -0.004 0.000 0.263 88 M C 2.340 178.629 176.300 -0.019 0.000 1.063 88 M CA 1.673 57.007 55.300 0.057 0.000 1.110 88 M CB -1.403 31.256 32.600 0.099 0.000 1.374 88 M HN 0.280 nan 8.290 nan 0.000 0.411 89 A N 0.105 122.801 122.820 -0.208 0.000 1.897 89 A HA -0.120 4.198 4.320 -0.004 0.000 0.215 89 A C 2.191 179.706 177.584 -0.116 0.000 1.181 89 A CA 1.116 52.897 52.037 -0.426 0.000 0.620 89 A CB -0.881 17.557 19.000 -0.937 0.000 0.821 89 A HN 0.404 nan 8.150 nan 0.000 0.443 90 L N 0.043 121.200 121.223 -0.109 0.000 2.042 90 L HA -0.240 4.098 4.340 -0.004 0.000 0.210 90 L C 2.506 179.426 176.870 0.082 0.000 1.076 90 L CA 2.724 57.557 54.840 -0.011 0.000 0.749 90 L CB -0.770 41.220 42.059 -0.114 0.000 0.893 90 L HN 0.614 nan 8.230 nan 0.000 0.432 91 Q N -1.582 118.263 119.800 0.075 0.000 2.096 91 Q HA -0.321 4.017 4.340 -0.004 0.000 0.204 91 Q C 2.260 178.366 176.000 0.177 0.000 0.982 91 Q CA 2.013 57.910 55.803 0.157 0.000 0.850 91 Q CB -0.246 28.637 28.738 0.241 0.000 0.901 91 Q HN 0.759 nan 8.270 nan 0.000 0.422 92 H N -0.689 118.474 119.070 0.156 0.000 2.290 92 H HA -0.136 4.418 4.556 -0.004 0.000 0.298 92 H C 1.894 177.419 175.328 0.327 0.000 1.087 92 H CA 2.219 58.424 56.048 0.262 0.000 1.291 92 H CB -0.158 29.806 29.762 0.336 0.000 1.369 92 H HN 0.116 nan 8.280 nan 0.000 0.492 93 V N 0.705 120.857 119.914 0.396 0.000 2.282 93 V HA -0.327 3.791 4.120 -0.004 0.000 0.249 93 V C 2.707 178.913 176.094 0.187 0.000 1.057 93 V CA 1.878 64.341 62.300 0.273 0.000 1.032 93 V CB -1.314 30.642 31.823 0.223 0.000 0.645 93 V HN 0.703 nan 8.190 nan 0.000 0.447 94 A N -0.826 122.085 122.820 0.151 0.000 2.019 94 A HA -0.275 4.043 4.320 -0.004 0.000 0.219 94 A C 2.109 179.720 177.584 0.045 0.000 1.164 94 A CA 1.742 53.853 52.037 0.124 0.000 0.644 94 A CB -0.493 18.646 19.000 0.233 0.000 0.805 94 A HN 0.679 nan 8.150 nan 0.000 0.449 95 Q N -1.726 118.050 119.800 -0.039 0.000 2.436 95 Q HA -0.116 4.221 4.340 -0.004 0.000 0.209 95 Q C 0.929 176.789 176.000 -0.233 0.000 0.965 95 Q CA 1.272 56.928 55.803 -0.245 0.000 0.910 95 Q CB -0.056 28.444 28.738 -0.397 0.000 0.980 95 Q HN 0.926 nan 8.270 nan 0.000 0.491 96 H N -1.170 117.891 119.070 -0.014 0.000 3.255 96 H HA 0.214 4.768 4.556 -0.004 0.000 0.256 96 H C -0.433 174.905 175.328 0.017 0.000 1.049 96 H CA 0.003 56.054 56.048 0.004 0.000 1.202 96 H CB 0.842 30.593 29.762 -0.019 0.000 1.497 96 H HN -0.150 nan 8.280 nan 0.000 0.503 97 K N 0.879 121.352 120.400 0.121 0.000 2.469 97 K HA 0.243 4.561 4.320 -0.004 0.000 0.254 97 K C -0.919 175.705 176.600 0.041 0.000 0.939 97 K CA -0.931 55.395 56.287 0.066 0.000 0.812 97 K CB 2.065 34.586 32.500 0.036 0.000 1.301 97 K HN -0.084 nan 8.250 nan 0.000 0.433 98 N N 2.710 121.429 118.700 0.032 0.000 2.671 98 N HA 0.038 4.776 4.740 -0.004 0.000 0.274 98 N C -0.485 174.997 175.510 -0.046 0.000 1.188 98 N CA -0.137 52.930 53.050 0.029 0.000 1.065 98 N CB -0.257 38.262 38.487 0.053 0.000 1.415 98 N HN 0.423 nan 8.380 nan 0.000 0.511 99 I N 1.730 122.208 120.570 -0.152 0.000 2.556 99 I HA 0.044 4.211 4.170 -0.004 0.000 0.284 99 I C 0.762 176.580 176.117 -0.498 0.000 1.114 99 I CA -0.728 60.322 61.300 -0.415 0.000 1.418 99 I CB 0.019 37.587 38.000 -0.721 0.000 1.394 99 I HN 0.395 nan 8.210 nan 0.000 0.552 100 A N 6.898 129.476 122.820 -0.403 0.000 2.805 100 A HA 0.232 4.550 4.320 -0.004 0.000 0.301 100 A C 0.834 178.173 177.584 -0.408 0.000 1.557 100 A CA -0.264 51.589 52.037 -0.306 0.000 1.254 100 A CB -0.738 18.126 19.000 -0.227 0.000 1.114 100 A HN 0.594 nan 8.150 nan 0.000 0.553 101 F N 0.905 120.767 119.950 -0.146 0.000 2.171 101 F HA -0.169 4.356 4.527 -0.003 0.000 0.300 101 F C 2.472 177.928 175.800 -0.572 0.000 1.090 101 F CA 1.906 59.744 58.000 -0.271 0.000 1.293 101 F CB -0.218 38.662 39.000 -0.199 0.000 1.013 101 F HN 0.610 nan 8.300 nan 0.000 0.486 102 Q N 0.327 120.062 119.800 -0.108 0.000 2.297 102 Q HA -0.143 4.195 4.340 -0.004 0.000 0.208 102 Q C 2.022 177.992 176.000 -0.050 0.000 0.981 102 Q CA 1.828 57.632 55.803 0.002 0.000 0.876 102 Q CB -0.449 28.358 28.738 0.114 0.000 0.921 102 Q HN 0.244 nan 8.270 nan 0.000 0.446 103 S N -0.643 114.958 115.700 -0.166 0.000 2.406 103 S HA -0.017 4.451 4.470 -0.004 0.000 0.228 103 S C 1.236 175.707 174.600 -0.214 0.000 1.020 103 S CA 0.711 58.797 58.200 -0.191 0.000 0.965 103 S CB -0.274 62.760 63.200 -0.276 0.000 0.798 103 S HN 0.403 nan 8.310 nan 0.000 0.488 104 F N 0.778 120.567 119.950 -0.268 0.000 2.146 104 F HA -0.036 4.489 4.527 -0.004 0.000 0.298 104 F C 2.010 177.762 175.800 -0.080 0.000 1.096 104 F CA 0.641 58.505 58.000 -0.226 0.000 1.275 104 F CB -0.876 37.956 39.000 -0.280 0.000 1.008 104 F HN 0.203 nan 8.300 nan 0.000 0.480 105 Y N 0.012 120.453 120.300 0.235 0.000 2.274 105 Y HA -0.191 4.357 4.550 -0.004 0.000 0.290 105 Y C 2.237 178.215 175.900 0.130 0.000 1.145 105 Y CA 0.665 58.863 58.100 0.163 0.000 1.203 105 Y CB -1.518 37.029 38.460 0.146 0.000 0.984 105 Y HN 0.065 nan 8.280 nan 0.000 0.533 106 N N -0.070 118.757 118.700 0.212 0.000 2.188 106 N HA -0.121 4.617 4.740 -0.004 0.000 0.184 106 N C 1.942 177.497 175.510 0.075 0.000 1.018 106 N CA 0.871 54.009 53.050 0.147 0.000 0.858 106 N CB -0.670 37.892 38.487 0.125 0.000 0.989 106 N HN 0.316 nan 8.380 nan 0.000 0.426 107 L N 0.938 122.173 121.223 0.021 0.000 2.056 107 L HA 0.054 4.391 4.340 -0.004 0.000 0.207 107 L C 1.824 178.713 176.870 0.032 0.000 1.078 107 L CA 1.289 56.111 54.840 -0.029 0.000 0.749 107 L CB -0.469 41.563 42.059 -0.045 0.000 0.901 107 L HN 0.085 nan 8.230 nan 0.000 0.433 108 I N -0.297 120.333 120.570 0.100 0.000 2.252 108 I HA -0.252 3.916 4.170 -0.004 0.000 0.245 108 I C 1.969 178.190 176.117 0.173 0.000 1.102 108 I CA 1.216 62.563 61.300 0.078 0.000 1.385 108 I CB -0.530 37.556 38.000 0.143 0.000 1.064 108 I HN 0.263 nan 8.210 nan 0.000 0.414 109 D N 0.389 120.958 120.400 0.281 0.000 2.144 109 D HA -0.147 4.490 4.640 -0.004 0.000 0.199 109 D C 2.223 178.695 176.300 0.286 0.000 0.984 109 D CA 1.458 55.670 54.000 0.354 0.000 0.834 109 D CB -0.299 40.650 40.800 0.247 0.000 0.955 109 D HN 0.252 nan 8.370 nan 0.000 0.465 110 T N 0.264 114.930 114.554 0.186 0.000 2.777 110 T HA -0.082 4.266 4.350 -0.004 0.000 0.266 110 T C 2.240 177.050 174.700 0.183 0.000 1.040 110 T CA 0.735 62.938 62.100 0.172 0.000 1.141 110 T CB -0.254 68.638 68.868 0.040 0.000 0.868 110 T HN -0.029 nan 8.240 nan 0.000 0.444 111 V N 0.365 120.335 119.914 0.093 0.000 2.295 111 V HA -0.191 3.927 4.120 -0.004 0.000 0.246 111 V C 2.118 178.240 176.094 0.047 0.000 1.049 111 V CA 1.587 63.909 62.300 0.037 0.000 1.024 111 V CB -0.857 30.927 31.823 -0.066 0.000 0.648 111 V HN 0.462 nan 8.190 nan 0.000 0.447 112 Y N 0.652 120.992 120.300 0.067 0.000 2.151 112 Y HA -0.252 4.296 4.550 -0.004 0.000 0.284 112 Y C 2.531 178.440 175.900 0.015 0.000 1.166 112 Y CA 1.798 59.924 58.100 0.044 0.000 1.163 112 Y CB -0.439 38.069 38.460 0.080 0.000 0.974 112 Y HN 0.179 nan 8.280 nan 0.000 0.511 113 K N -0.391 120.179 120.400 0.284 0.000 2.148 113 K HA -0.176 4.142 4.320 -0.004 0.000 0.204 113 K C 1.772 178.494 176.600 0.204 0.000 1.050 113 K CA 1.273 57.729 56.287 0.281 0.000 0.942 113 K CB -0.172 32.521 32.500 0.322 0.000 0.724 113 K HN 0.295 nan 8.250 nan 0.000 0.446 114 D N 0.805 121.322 120.400 0.194 0.000 2.347 114 D HA -0.106 4.531 4.640 -0.004 0.000 0.215 114 D C 1.358 177.719 176.300 0.100 0.000 0.976 114 D CA 0.660 54.796 54.000 0.227 0.000 0.884 114 D CB 0.374 41.322 40.800 0.247 0.000 0.915 114 D HN 0.231 nan 8.370 nan 0.000 0.526 115 Q N -0.373 119.397 119.800 -0.051 0.000 1.956 115 Q HA -0.195 4.143 4.340 -0.004 0.000 0.208 115 Q C 0.617 176.550 176.000 -0.112 0.000 0.998 115 Q CA 1.658 57.365 55.803 -0.160 0.000 0.855 115 Q CB -0.391 28.146 28.738 -0.336 0.000 0.928 115 Q HN 0.620 nan 8.270 nan 0.000 0.418 116 H N -0.622 118.529 119.070 0.135 0.000 3.001 116 H HA 0.142 4.695 4.556 -0.004 0.000 0.248 116 H C -0.704 174.687 175.328 0.104 0.000 1.663 116 H CA -0.638 55.469 56.048 0.099 0.000 1.258 116 H CB -1.212 28.590 29.762 0.067 0.000 1.547 116 H HN 0.095 nan 8.280 nan 0.000 0.557 117 F N 3.073 123.042 119.950 0.032 0.000 2.623 117 F HA 0.067 4.592 4.527 -0.004 0.000 0.383 117 F C 0.369 176.129 175.800 -0.067 0.000 1.077 117 F CA -0.214 57.764 58.000 -0.037 0.000 1.268 117 F CB 0.480 39.411 39.000 -0.115 0.000 1.053 117 F HN 0.348 nan 8.300 nan 0.000 0.571 118 T N 4.906 118.872 114.554 -0.980 0.000 2.893 118 T HA 0.503 4.850 4.350 -0.004 0.000 0.293 118 T C -0.176 173.662 174.700 -1.436 0.000 1.027 118 T CA -1.139 60.357 62.100 -1.007 0.000 0.988 118 T CB 1.217 69.842 68.868 -0.405 0.000 1.043 118 T HN 0.665 nan 8.240 nan 0.000 0.461 119 M N 2.105 121.063 119.600 -1.071 0.000 2.252 119 M HA 0.243 4.721 4.480 -0.004 0.000 0.321 119 M C -0.541 175.460 176.300 -0.499 0.000 1.070 119 M CA 0.042 54.871 55.300 -0.786 0.000 1.143 119 M CB 0.029 32.445 32.600 -0.306 0.000 1.498 119 M HN 0.528 nan 8.290 nan 0.000 0.445 120 F N 1.587 121.482 119.950 -0.092 0.000 2.456 120 F HA 0.098 4.622 4.527 -0.005 0.000 0.358 120 F C 1.491 177.289 175.800 -0.004 0.000 1.095 120 F CA -0.349 57.636 58.000 -0.024 0.000 1.216 120 F CB 0.013 39.034 39.000 0.035 0.000 1.125 120 F HN 0.563 nan 8.300 nan 0.000 0.549 121 E N 0.837 121.143 120.200 0.178 0.000 2.072 121 E HA -0.077 4.271 4.350 -0.004 0.000 0.191 121 E C 0.837 177.499 176.600 0.104 0.000 0.985 121 E CA 1.323 57.784 56.400 0.102 0.000 0.801 121 E CB -0.141 29.600 29.700 0.069 0.000 0.750 121 E HN 0.683 nan 8.360 nan 0.000 0.452 122 T N -1.961 112.653 114.554 0.100 0.000 2.906 122 T HA 0.294 4.642 4.350 -0.004 0.000 0.295 122 T C 0.320 175.008 174.700 -0.019 0.000 1.075 122 T CA -0.844 61.285 62.100 0.049 0.000 1.005 122 T CB 1.761 70.647 68.868 0.029 0.000 1.136 122 T HN -0.358 nan 8.240 nan 0.000 0.498 123 D N 0.836 121.187 120.400 -0.081 0.000 2.221 123 D HA -0.048 4.590 4.640 -0.004 0.000 0.204 123 D C 2.207 178.132 176.300 -0.625 0.000 0.982 123 D CA 1.615 55.378 54.000 -0.396 0.000 0.857 123 D CB -0.488 40.129 40.800 -0.306 0.000 0.934 123 D HN 0.756 nan 8.370 nan 0.000 0.475 124 A N 0.675 123.373 122.820 -0.203 0.000 1.902 124 A HA -0.202 4.115 4.320 -0.004 0.000 0.217 124 A C 2.114 179.656 177.584 -0.070 0.000 1.181 124 A CA 1.472 53.483 52.037 -0.044 0.000 0.623 124 A CB -0.464 18.562 19.000 0.043 0.000 0.818 124 A HN 0.179 nan 8.150 nan 0.000 0.443 125 E N -0.745 119.393 120.200 -0.105 0.000 2.077 125 E HA -0.167 4.180 4.350 -0.004 0.000 0.193 125 E C 1.949 178.245 176.600 -0.506 0.000 0.989 125 E CA 1.214 57.523 56.400 -0.152 0.000 0.800 125 E CB -0.243 29.458 29.700 0.002 0.000 0.746 125 E HN 0.549 nan 8.360 nan 0.000 0.452 126 L N 0.240 121.074 121.223 -0.648 0.000 2.017 126 L HA -0.168 4.170 4.340 -0.004 0.000 0.208 126 L C 1.806 178.532 176.870 -0.240 0.000 1.073 126 L CA 1.731 56.093 54.840 -0.797 0.000 0.745 126 L CB -0.452 41.371 42.059 -0.393 0.000 0.894 126 L HN 0.030 nan 8.230 nan 0.000 0.432 127 F N 0.518 120.435 119.950 -0.055 0.000 2.216 127 F HA 0.043 4.566 4.527 -0.006 0.000 0.300 127 F C 2.529 178.353 175.800 0.040 0.000 1.085 127 F CA 0.705 58.720 58.000 0.025 0.000 1.326 127 F CB -1.815 37.220 39.000 0.059 0.000 1.027 127 F HN 0.220 nan 8.300 nan 0.000 0.497 128 G N -1.415 107.481 108.800 0.159 0.000 2.408 128 G HA2 -0.319 3.638 3.960 -0.004 0.000 0.217 128 G HA3 -0.319 3.638 3.960 -0.004 0.000 0.217 128 G C 1.665 176.671 174.900 0.177 0.000 1.150 128 G CA 0.653 45.850 45.100 0.162 0.000 0.776 128 G HN 0.401 nan 8.290 nan 0.000 0.542 129 Y N 1.055 121.321 120.300 -0.056 0.000 2.145 129 Y HA -0.219 4.328 4.550 -0.004 0.000 0.286 129 Y C 2.843 178.755 175.900 0.020 0.000 1.145 129 Y CA 1.523 59.620 58.100 -0.005 0.000 1.148 129 Y CB -0.564 37.844 38.460 -0.086 0.000 0.981 129 Y HN 0.239 nan 8.280 nan 0.000 0.507 130 C N -0.241 119.096 119.300 0.063 0.000 2.413 130 C HA -0.230 4.228 4.460 -0.004 0.000 0.276 130 C C 2.515 177.448 174.990 -0.095 0.000 1.248 130 C CA 1.406 60.412 59.018 -0.019 0.000 1.742 130 C CB -1.861 25.964 27.740 0.143 0.000 2.017 130 C HN 0.774 nan 8.230 nan 0.000 0.481 131 Y N 2.224 122.498 120.300 -0.043 0.000 2.128 131 Y HA -0.096 4.451 4.550 -0.004 0.000 0.284 131 Y C 2.423 178.264 175.900 -0.098 0.000 1.154 131 Y CA 1.916 59.986 58.100 -0.051 0.000 1.149 131 Y CB -0.861 37.594 38.460 -0.008 0.000 0.976 131 Y HN 0.232 nan 8.280 nan 0.000 0.505 132 G N -0.643 107.925 108.800 -0.387 0.000 2.446 132 G HA2 -0.286 3.672 3.960 -0.004 0.000 0.217 132 G HA3 -0.286 3.672 3.960 -0.004 0.000 0.217 132 G C 1.681 176.304 174.900 -0.460 0.000 1.168 132 G CA 1.224 46.086 45.100 -0.396 0.000 0.771 132 G HN 0.430 nan 8.290 nan 0.000 0.551 133 V N -0.256 119.354 119.914 -0.506 0.000 3.052 133 V HA 0.503 4.621 4.120 -0.004 0.000 0.254 133 V C 2.268 178.158 176.094 -0.339 0.000 1.100 133 V CA 2.162 64.206 62.300 -0.427 0.000 1.112 133 V CB 0.538 32.034 31.823 -0.544 0.000 0.738 133 V HN 0.473 nan 8.190 nan 0.000 0.469 134 A N -1.556 121.056 122.820 -0.346 0.000 1.895 134 A HA 0.392 4.710 4.320 -0.004 0.000 0.198 134 A C 2.041 179.474 177.584 -0.251 0.000 1.709 134 A CA 0.863 52.747 52.037 -0.255 0.000 1.194 134 A CB -0.534 18.368 19.000 -0.163 0.000 1.260 134 A HN 0.457 nan 8.150 nan 0.000 0.441 135 G N 0.888 109.520 108.800 -0.281 0.000 2.440 135 G HA2 -0.232 3.725 3.960 -0.004 0.000 0.218 135 G HA3 -0.232 3.725 3.960 -0.004 0.000 0.218 135 G C 1.737 176.480 174.900 -0.261 0.000 1.154 135 G CA 2.596 47.590 45.100 -0.177 0.000 0.767 135 G HN 0.749 nan 8.290 nan 0.000 0.552 136 T N -0.077 114.136 114.554 -0.569 0.000 2.665 136 T HA -0.197 4.151 4.350 -0.004 0.000 0.268 136 T C 2.274 176.780 174.700 -0.323 0.000 1.035 136 T CA 1.749 63.594 62.100 -0.425 0.000 1.151 136 T CB -0.776 67.811 68.868 -0.468 0.000 0.862 136 T HN 0.048 nan 8.240 nan 0.000 0.438 137 V N 2.281 122.004 119.914 -0.318 0.000 2.287 137 V HA -0.069 4.049 4.120 -0.004 0.000 0.248 137 V C 3.148 179.084 176.094 -0.263 0.000 1.053 137 V CA 1.917 64.034 62.300 -0.306 0.000 1.027 137 V CB -1.667 29.984 31.823 -0.287 0.000 0.646 137 V HN 0.709 nan 8.190 nan 0.000 0.447 138 G N -0.582 108.101 108.800 -0.195 0.000 2.469 138 G HA2 -0.276 3.682 3.960 -0.004 0.000 0.219 138 G HA3 -0.276 3.682 3.960 -0.004 0.000 0.219 138 G C 1.462 176.321 174.900 -0.069 0.000 1.150 138 G CA 1.087 46.117 45.100 -0.118 0.000 0.763 138 G HN 0.589 nan 8.290 nan 0.000 0.561 139 E N -0.235 119.941 120.200 -0.039 0.000 2.051 139 E HA -0.084 4.264 4.350 -0.004 0.000 0.192 139 E C 2.763 179.339 176.600 -0.040 0.000 0.991 139 E CA 1.012 57.456 56.400 0.073 0.000 0.799 139 E CB -0.168 29.567 29.700 0.058 0.000 0.748 139 E HN 0.292 nan 8.360 nan 0.000 0.449 140 V N 1.528 121.291 119.914 -0.252 0.000 2.332 140 V HA -0.253 3.864 4.120 -0.004 0.000 0.248 140 V C 2.262 178.197 176.094 -0.266 0.000 1.055 140 V CA 1.479 63.544 62.300 -0.392 0.000 1.038 140 V CB -0.410 30.982 31.823 -0.719 0.000 0.651 140 V HN 0.286 nan 8.190 nan 0.000 0.450 141 L N -0.491 120.590 121.223 -0.238 0.000 2.275 141 L HA -0.132 4.206 4.340 -0.004 0.000 0.215 141 L C 2.565 179.342 176.870 -0.155 0.000 1.119 141 L CA 1.332 56.042 54.840 -0.217 0.000 0.790 141 L CB -0.988 40.908 42.059 -0.272 0.000 0.919 141 L HN 0.374 nan 8.230 nan 0.000 0.443 142 T N 0.579 115.050 114.554 -0.138 0.000 2.624 142 T HA -0.164 4.184 4.350 -0.004 0.000 0.268 142 T C -0.472 174.120 174.700 -0.181 0.000 1.041 142 T CA 1.883 63.861 62.100 -0.202 0.000 1.159 142 T CB -1.140 67.377 68.868 -0.585 0.000 0.863 142 T HN 0.274 nan 8.240 nan 0.000 0.434 143 P HA 0.059 nan 4.420 nan 0.000 0.223 143 P C 1.280 178.541 177.300 -0.065 0.000 1.151 143 P CA 0.563 63.611 63.100 -0.086 0.000 0.787 143 P CB -0.183 31.494 31.700 -0.038 0.000 0.788 144 I N -1.164 119.356 120.570 -0.083 0.000 2.252 144 I HA -0.121 4.047 4.170 -0.004 0.000 0.245 144 I C 1.883 177.960 176.117 -0.067 0.000 1.102 144 I CA 1.558 62.807 61.300 -0.086 0.000 1.385 144 I CB -1.407 36.515 38.000 -0.130 0.000 1.064 144 I HN 0.014 nan 8.210 nan 0.000 0.414 145 L N -0.031 121.166 121.223 -0.044 0.000 2.769 145 L HA 0.185 4.523 4.340 -0.004 0.000 0.240 145 L C 0.475 177.436 176.870 0.151 0.000 1.163 145 L CA -0.084 54.763 54.840 0.010 0.000 0.962 145 L CB -0.136 41.873 42.059 -0.084 0.000 1.258 145 L HN 0.208 nan 8.230 nan 0.000 0.513 146 S N -3.414 112.329 115.700 0.072 0.000 2.579 146 S HA 0.363 4.831 4.470 -0.004 0.000 0.272 146 S C -0.138 174.467 174.600 0.009 0.000 1.141 146 S CA -0.805 57.418 58.200 0.038 0.000 0.843 146 S CB 2.160 65.299 63.200 -0.103 0.000 1.122 146 S HN -0.046 nan 8.310 nan 0.000 0.468 147 D N 0.736 121.183 120.400 0.079 0.000 2.213 147 D HA 0.046 4.684 4.640 -0.004 0.000 0.205 147 D C 0.212 176.608 176.300 0.161 0.000 0.961 147 D CA 1.261 55.335 54.000 0.123 0.000 0.853 147 D CB -0.074 40.818 40.800 0.152 0.000 0.967 147 D HN 0.820 nan 8.370 nan 0.000 0.496 148 H N -0.291 118.747 119.070 -0.054 0.000 3.177 148 H HA 0.501 5.054 4.556 -0.004 0.000 0.314 148 H C -1.110 174.172 175.328 -0.078 0.000 1.059 148 H CA -0.615 55.405 56.048 -0.047 0.000 1.515 148 H CB -0.395 29.347 29.762 -0.034 0.000 1.672 148 H HN -0.277 nan 8.280 nan 0.000 0.514 149 E N 2.826 122.937 120.200 -0.148 0.000 2.166 149 E HA 0.287 4.635 4.350 -0.004 0.000 0.279 149 E C 0.440 176.988 176.600 -0.087 0.000 1.095 149 E CA -0.093 56.165 56.400 -0.236 0.000 0.888 149 E CB 1.088 30.705 29.700 -0.137 0.000 1.041 149 E HN 0.792 nan 8.360 nan 0.000 0.414 150 T N -1.522 112.929 114.554 -0.171 0.000 2.905 150 T HA 0.152 4.500 4.350 -0.004 0.000 0.283 150 T C 1.275 176.021 174.700 0.076 0.000 1.031 150 T CA -0.720 61.378 62.100 -0.004 0.000 1.002 150 T CB 0.923 69.757 68.868 -0.058 0.000 1.200 150 T HN 0.684 nan 8.240 nan 0.000 0.560 151 H N -0.262 118.854 119.070 0.077 0.000 2.387 151 H HA -0.116 4.438 4.556 -0.004 0.000 0.299 151 H C 1.740 177.088 175.328 0.033 0.000 1.090 151 H CA 1.967 58.068 56.048 0.088 0.000 1.332 151 H CB -0.252 29.525 29.762 0.024 0.000 1.386 151 H HN 0.760 nan 8.280 nan 0.000 0.516 152 Q N 0.830 120.007 119.800 -1.038 0.000 2.084 152 Q HA -0.111 4.227 4.340 -0.004 0.000 0.202 152 Q C 1.950 177.692 176.000 -0.431 0.000 0.978 152 Q CA 2.259 57.611 55.803 -0.752 0.000 0.844 152 Q CB 0.132 28.551 28.738 -0.533 0.000 0.898 152 Q HN 0.568 nan 8.270 nan 0.000 0.426 153 T N 0.013 114.312 114.554 -0.426 0.000 2.674 153 T HA -0.174 4.174 4.350 -0.004 0.000 0.265 153 T C 1.469 175.927 174.700 -0.405 0.000 1.039 153 T CA 1.573 63.357 62.100 -0.526 0.000 1.150 153 T CB -0.610 67.882 68.868 -0.626 0.000 0.864 153 T HN 0.356 nan 8.240 nan 0.000 0.427 154 Y N 1.467 121.653 120.300 -0.190 0.000 2.165 154 Y HA -0.133 4.414 4.550 -0.004 0.000 0.286 154 Y C 2.457 178.315 175.900 -0.071 0.000 1.155 154 Y CA 1.091 59.133 58.100 -0.097 0.000 1.164 154 Y CB -0.712 37.709 38.460 -0.065 0.000 0.978 154 Y HN 0.257 nan 8.280 nan 0.000 0.513 155 D N -0.540 119.885 120.400 0.043 0.000 2.092 155 D HA -0.179 4.458 4.640 -0.004 0.000 0.193 155 D C 2.194 178.489 176.300 -0.008 0.000 0.994 155 D CA 1.667 55.674 54.000 0.012 0.000 0.828 155 D CB -0.157 40.622 40.800 -0.034 0.000 0.963 155 D HN 0.045 nan 8.370 nan 0.000 0.450 156 V N 0.798 120.668 119.914 -0.074 0.000 2.282 156 V HA -0.292 3.825 4.120 -0.004 0.000 0.249 156 V C 2.480 178.625 176.094 0.085 0.000 1.057 156 V CA 1.963 64.244 62.300 -0.032 0.000 1.032 156 V CB -1.005 30.739 31.823 -0.132 0.000 0.645 156 V HN 0.337 nan 8.190 nan 0.000 0.447 157 A N -0.397 122.492 122.820 0.115 0.000 1.902 157 A HA -0.267 4.051 4.320 -0.004 0.000 0.217 157 A C 2.408 180.045 177.584 0.088 0.000 1.181 157 A CA 2.129 54.277 52.037 0.184 0.000 0.623 157 A CB -0.584 18.507 19.000 0.151 0.000 0.818 157 A HN 0.480 nan 8.150 nan 0.000 0.443 158 R N -0.593 119.960 120.500 0.089 0.000 2.082 158 R HA -0.145 4.193 4.340 -0.004 0.000 0.234 158 R C 2.532 178.875 176.300 0.072 0.000 1.136 158 R CA 1.747 57.905 56.100 0.098 0.000 0.935 158 R CB -0.272 30.113 30.300 0.141 0.000 0.842 158 R HN 0.510 nan 8.270 nan 0.000 0.430 159 R N 0.218 120.753 120.500 0.059 0.000 2.103 159 R HA -0.191 4.147 4.340 -0.004 0.000 0.242 159 R C 2.349 178.677 176.300 0.048 0.000 1.142 159 R CA 1.417 57.539 56.100 0.037 0.000 0.960 159 R CB -0.629 29.683 30.300 0.020 0.000 0.858 159 R HN 0.213 nan 8.270 nan 0.000 0.439 160 L N 0.583 121.846 121.223 0.066 0.000 1.994 160 L HA -0.053 4.285 4.340 -0.004 0.000 0.208 160 L C 2.276 179.173 176.870 0.045 0.000 1.071 160 L CA 2.293 57.179 54.840 0.077 0.000 0.745 160 L CB -1.203 40.906 42.059 0.083 0.000 0.892 160 L HN 0.193 nan 8.230 nan 0.000 0.431 161 G N -1.182 107.617 108.800 -0.001 0.000 2.469 161 G HA2 -0.301 3.656 3.960 -0.004 0.000 0.219 161 G HA3 -0.301 3.656 3.960 -0.004 0.000 0.219 161 G C 1.456 176.344 174.900 -0.020 0.000 1.150 161 G CA 1.014 46.081 45.100 -0.055 0.000 0.763 161 G HN 0.576 nan 8.290 nan 0.000 0.561 162 E N 0.431 120.635 120.200 0.007 0.000 2.152 162 E HA -0.074 4.273 4.350 -0.004 0.000 0.192 162 E C 2.888 179.515 176.600 0.045 0.000 0.983 162 E CA 1.103 57.515 56.400 0.020 0.000 0.818 162 E CB -0.010 29.709 29.700 0.032 0.000 0.758 162 E HN 0.613 nan 8.360 nan 0.000 0.467 163 S N 0.695 116.431 115.700 0.060 0.000 2.414 163 S HA -0.035 4.433 4.470 -0.004 0.000 0.227 163 S C 2.064 176.755 174.600 0.152 0.000 1.022 163 S CA 0.315 58.570 58.200 0.091 0.000 0.958 163 S CB -0.345 62.920 63.200 0.108 0.000 0.797 163 S HN 0.133 nan 8.310 nan 0.000 0.493 164 L N 0.967 122.291 121.223 0.170 0.000 2.046 164 L HA -0.109 4.229 4.340 -0.004 0.000 0.208 164 L C 3.105 180.161 176.870 0.310 0.000 1.077 164 L CA 1.638 56.647 54.840 0.282 0.000 0.747 164 L CB -0.694 41.446 42.059 0.135 0.000 0.896 164 L HN 0.363 nan 8.230 nan 0.000 0.432 165 Q N 0.565 120.463 119.800 0.163 0.000 2.096 165 Q HA -0.239 4.099 4.340 -0.004 0.000 0.204 165 Q C 2.053 178.131 176.000 0.130 0.000 0.982 165 Q CA 1.778 57.659 55.803 0.131 0.000 0.850 165 Q CB -0.440 28.318 28.738 0.033 0.000 0.901 165 Q HN 0.344 nan 8.270 nan 0.000 0.422 166 L N -0.215 121.081 121.223 0.122 0.000 2.083 166 L HA -0.059 4.278 4.340 -0.004 0.000 0.209 166 L C 2.042 178.957 176.870 0.076 0.000 1.083 166 L CA 1.564 56.464 54.840 0.099 0.000 0.752 166 L CB -0.494 41.630 42.059 0.109 0.000 0.899 166 L HN 0.382 nan 8.230 nan 0.000 0.433 167 I N -0.505 120.133 120.570 0.114 0.000 2.179 167 I HA -0.346 3.822 4.170 -0.004 0.000 0.242 167 I C 2.265 178.421 176.117 0.065 0.000 1.088 167 I CA 1.640 62.986 61.300 0.077 0.000 1.357 167 I CB -0.493 37.580 38.000 0.121 0.000 1.051 167 I HN 0.402 nan 8.210 nan 0.000 0.409 168 N N 1.266 120.067 118.700 0.168 0.000 2.037 168 N HA -0.243 4.495 4.740 -0.004 0.000 0.196 168 N C 1.799 177.362 175.510 0.088 0.000 1.034 168 N CA 1.808 54.948 53.050 0.150 0.000 0.861 168 N CB -0.212 38.427 38.487 0.253 0.000 1.039 168 N HN 0.226 nan 8.380 nan 0.000 0.427 169 I N 0.025 120.630 120.570 0.057 0.000 2.286 169 I HA -0.237 3.930 4.170 -0.004 0.000 0.248 169 I C 1.811 177.963 176.117 0.058 0.000 1.115 169 I CA 0.800 62.107 61.300 0.013 0.000 1.392 169 I CB -0.115 37.856 38.000 -0.049 0.000 1.065 169 I HN 0.252 nan 8.210 nan 0.000 0.418 170 L N -0.038 121.242 121.223 0.095 0.000 2.291 170 L HA -0.133 4.205 4.340 -0.004 0.000 0.214 170 L C 2.636 179.772 176.870 0.443 0.000 1.120 170 L CA 0.839 55.814 54.840 0.224 0.000 0.799 170 L CB -0.408 41.629 42.059 -0.037 0.000 0.925 170 L HN 0.220 nan 8.230 nan 0.000 0.446 171 R N -0.094 120.550 120.500 0.240 0.000 2.127 171 R HA -0.082 4.256 4.340 -0.004 0.000 0.217 171 R C 0.405 176.814 176.300 0.182 0.000 1.074 171 R CA 1.110 57.326 56.100 0.194 0.000 0.991 171 R CB 0.258 30.590 30.300 0.053 0.000 0.895 171 R HN 0.256 nan 8.270 nan 0.000 0.450 172 D N 0.505 121.001 120.400 0.159 0.000 2.463 172 D HA 0.054 4.692 4.640 -0.004 0.000 0.224 172 D C 1.464 177.845 176.300 0.134 0.000 1.174 172 D CA -0.028 54.050 54.000 0.131 0.000 0.829 172 D CB 0.935 41.800 40.800 0.109 0.000 0.993 172 D HN -0.023 nan 8.370 nan 0.000 0.497 173 V N 1.033 121.050 119.914 0.173 0.000 2.250 173 V HA -0.275 3.843 4.120 -0.004 0.000 0.250 173 V C 2.586 178.760 176.094 0.132 0.000 1.060 173 V CA 2.481 64.866 62.300 0.143 0.000 1.030 173 V CB -0.880 31.122 31.823 0.297 0.000 0.643 173 V HN 0.362 nan 8.190 nan 0.000 0.445 174 G N -1.401 107.486 108.800 0.144 0.000 2.404 174 G HA2 -0.258 3.700 3.960 -0.004 0.000 0.215 174 G HA3 -0.258 3.700 3.960 -0.004 0.000 0.215 174 G C 1.551 176.528 174.900 0.128 0.000 1.174 174 G CA 0.833 46.028 45.100 0.159 0.000 0.780 174 G HN 0.556 nan 8.290 nan 0.000 0.537 175 E N 0.366 120.623 120.200 0.096 0.000 2.085 175 E HA -0.175 4.173 4.350 -0.004 0.000 0.194 175 E C 1.918 178.522 176.600 0.007 0.000 0.994 175 E CA 1.298 57.732 56.400 0.056 0.000 0.801 175 E CB -0.047 29.691 29.700 0.065 0.000 0.743 175 E HN 0.280 nan 8.360 nan 0.000 0.453 176 D N -0.094 120.324 120.400 0.029 0.000 2.117 176 D HA -0.172 4.466 4.640 -0.004 0.000 0.197 176 D C 1.701 177.933 176.300 -0.114 0.000 0.987 176 D CA 0.777 54.761 54.000 -0.027 0.000 0.829 176 D CB -0.498 40.328 40.800 0.044 0.000 0.961 176 D HN 0.232 nan 8.370 nan 0.000 0.460 177 F N 1.999 121.824 119.950 -0.209 0.000 2.091 177 F HA -0.222 4.304 4.527 -0.001 0.000 0.299 177 F C 2.152 177.755 175.800 -0.327 0.000 1.103 177 F CA 1.620 59.446 58.000 -0.290 0.000 1.228 177 F CB 0.037 38.829 39.000 -0.347 0.000 0.984 177 F HN -0.079 nan 8.300 nan 0.000 0.477 178 E N -0.174 119.724 120.200 -0.502 0.000 2.160 178 E HA -0.225 4.123 4.350 -0.004 0.000 0.195 178 E C 0.930 177.306 176.600 -0.372 0.000 0.991 178 E CA 1.149 57.255 56.400 -0.491 0.000 0.810 178 E CB -0.328 29.248 29.700 -0.206 0.000 0.742 178 E HN 0.456 nan 8.360 nan 0.000 0.466 179 N N 1.022 119.552 118.700 -0.284 0.000 2.322 179 N HA 0.001 4.738 4.740 -0.004 0.000 0.216 179 N C -0.737 174.600 175.510 -0.288 0.000 1.144 179 N CA 0.269 53.180 53.050 -0.232 0.000 0.830 179 N CB 0.390 38.782 38.487 -0.159 0.000 1.034 179 N HN 0.199 nan 8.380 nan 0.000 0.484 180 E N -0.199 119.771 120.200 -0.383 0.000 2.637 180 E HA -0.212 4.136 4.350 -0.004 0.000 0.265 180 E C -0.602 175.802 176.600 -0.327 0.000 1.073 180 E CA 0.554 56.751 56.400 -0.339 0.000 0.778 180 E CB -0.703 28.859 29.700 -0.229 0.000 1.362 180 E HN 0.229 nan 8.360 nan 0.000 0.413 181 R N 0.286 120.520 120.500 -0.443 0.000 2.437 181 R HA 0.613 4.950 4.340 -0.004 0.000 0.310 181 R C -0.126 175.827 176.300 -0.578 0.000 0.955 181 R CA -0.640 54.983 56.100 -0.795 0.000 0.851 181 R CB 1.070 30.779 30.300 -0.985 0.000 1.161 181 R HN 0.078 nan 8.270 nan 0.000 0.446 182 I N 2.625 122.893 120.570 -0.503 0.000 2.498 182 I HA 0.260 4.428 4.170 -0.004 0.000 0.290 182 I C -0.044 175.813 176.117 -0.432 0.000 1.032 182 I CA -0.494 60.609 61.300 -0.329 0.000 1.073 182 I CB 1.795 39.782 38.000 -0.022 0.000 1.251 182 I HN 0.523 nan 8.210 nan 0.000 0.426 183 Y N 3.867 124.092 120.300 -0.126 0.000 2.498 183 Y HA 0.293 4.840 4.550 -0.006 0.000 0.259 183 Y C 0.577 176.563 175.900 0.143 0.000 1.086 183 Y CA -0.414 57.683 58.100 -0.004 0.000 1.287 183 Y CB 0.098 38.512 38.460 -0.076 0.000 1.146 183 Y HN 0.267 nan 8.280 nan 0.000 0.523 184 F N 1.332 121.389 119.950 0.178 0.000 2.553 184 F HA 0.129 4.652 4.527 -0.008 0.000 0.356 184 F C 1.188 177.123 175.800 0.225 0.000 1.142 184 F CA -1.094 56.983 58.000 0.129 0.000 1.322 184 F CB 0.104 39.230 39.000 0.211 0.000 1.126 184 F HN -0.169 nan 8.300 nan 0.000 0.599 185 S N 1.952 117.933 115.700 0.469 0.000 2.584 185 S HA 0.251 4.719 4.470 -0.004 0.000 0.273 185 S C 0.959 175.702 174.600 0.239 0.000 1.311 185 S CA -0.797 57.600 58.200 0.328 0.000 1.034 185 S CB 1.130 64.480 63.200 0.249 0.000 0.939 185 S HN 0.651 nan 8.310 nan 0.000 0.513 186 K N 0.692 121.193 120.400 0.167 0.000 2.063 186 K HA -0.164 4.154 4.320 -0.004 0.000 0.208 186 K C 2.412 179.069 176.600 0.094 0.000 1.048 186 K CA 1.454 57.809 56.287 0.114 0.000 0.928 186 K CB -0.230 32.312 32.500 0.071 0.000 0.713 186 K HN 0.643 nan 8.250 nan 0.000 0.442 187 Q N 1.099 120.949 119.800 0.085 0.000 2.062 187 Q HA -0.244 4.094 4.340 -0.004 0.000 0.209 187 Q C 2.096 178.124 176.000 0.047 0.000 0.996 187 Q CA 1.856 57.690 55.803 0.052 0.000 0.859 187 Q CB -0.053 28.711 28.738 0.043 0.000 0.920 187 Q HN 0.059 nan 8.270 nan 0.000 0.415 188 R N -0.150 120.398 120.500 0.080 0.000 2.119 188 R HA 0.109 4.447 4.340 -0.004 0.000 0.222 188 R C 2.427 178.790 176.300 0.104 0.000 1.088 188 R CA 0.648 56.775 56.100 0.044 0.000 0.984 188 R CB -0.387 29.913 30.300 0.001 0.000 0.884 188 R HN 0.302 nan 8.270 nan 0.000 0.447 189 L N 0.169 121.471 121.223 0.133 0.000 2.005 189 L HA -0.150 4.188 4.340 -0.004 0.000 0.207 189 L C 2.383 179.314 176.870 0.101 0.000 1.072 189 L CA 1.771 56.696 54.840 0.141 0.000 0.744 189 L CB -0.497 41.668 42.059 0.178 0.000 0.895 189 L HN 0.160 nan 8.230 nan 0.000 0.433 190 K N 0.129 120.570 120.400 0.069 0.000 2.044 190 K HA -0.312 4.006 4.320 -0.004 0.000 0.210 190 K C 2.212 178.801 176.600 -0.018 0.000 1.049 190 K CA 2.030 58.333 56.287 0.027 0.000 0.927 190 K CB -0.213 32.297 32.500 0.017 0.000 0.713 190 K HN 0.259 nan 8.250 nan 0.000 0.443 191 Q N -0.602 119.177 119.800 -0.035 0.000 2.061 191 Q HA -0.220 4.118 4.340 -0.004 0.000 0.204 191 Q C 1.367 177.216 176.000 -0.251 0.000 0.984 191 Q CA 1.924 57.639 55.803 -0.148 0.000 0.846 191 Q CB -0.169 28.459 28.738 -0.183 0.000 0.902 191 Q HN 0.567 nan 8.270 nan 0.000 0.421 192 Y N 0.819 121.006 120.300 -0.188 0.000 2.490 192 Y HA 0.111 4.659 4.550 -0.004 0.000 0.281 192 Y C -0.318 175.413 175.900 -0.281 0.000 1.174 192 Y CA 0.322 58.276 58.100 -0.242 0.000 1.295 192 Y CB 0.454 38.790 38.460 -0.207 0.000 1.062 192 Y HN 0.189 nan 8.280 nan 0.000 0.522 193 E N 0.141 120.301 120.200 -0.066 0.000 2.414 193 E HA -0.163 4.185 4.350 -0.004 0.000 0.173 193 E C -1.403 175.267 176.600 0.116 0.000 1.551 193 E CA 0.062 56.451 56.400 -0.018 0.000 0.661 193 E CB -1.424 28.214 29.700 -0.104 0.000 1.108 193 E HN 0.018 nan 8.360 nan 0.000 0.365 194 V N 1.820 121.818 119.914 0.141 0.000 2.623 194 V HA 0.293 4.411 4.120 -0.004 0.000 0.304 194 V C -0.290 175.901 176.094 0.162 0.000 1.054 194 V CA -0.716 61.702 62.300 0.197 0.000 0.882 194 V CB 2.062 34.029 31.823 0.241 0.000 1.002 194 V HN 0.356 nan 8.190 nan 0.000 0.424 195 D N 4.752 125.231 120.400 0.132 0.000 2.453 195 D HA 0.329 4.967 4.640 -0.004 0.000 0.238 195 D C 0.949 177.266 176.300 0.028 0.000 1.088 195 D CA -0.494 53.556 54.000 0.083 0.000 0.854 195 D CB 1.444 42.281 40.800 0.061 0.000 1.076 195 D HN 0.232 nan 8.370 nan 0.000 0.533 196 I N 3.089 123.664 120.570 0.009 0.000 2.163 196 I HA -0.272 3.896 4.170 -0.004 0.000 0.243 196 I C 2.400 178.212 176.117 -0.507 0.000 1.085 196 I CA 1.206 62.413 61.300 -0.156 0.000 1.347 196 I CB -1.470 36.463 38.000 -0.112 0.000 1.044 196 I HN 0.514 nan 8.210 nan 0.000 0.408 197 A N 0.296 122.791 122.820 -0.542 0.000 1.927 197 A HA -0.273 4.045 4.320 -0.004 0.000 0.220 197 A C 2.372 179.863 177.584 -0.156 0.000 1.185 197 A CA 2.100 53.852 52.037 -0.474 0.000 0.639 197 A CB -0.676 18.351 19.000 0.044 0.000 0.820 197 A HN 0.492 nan 8.150 nan 0.000 0.451 198 E N -0.020 120.134 120.200 -0.076 0.000 2.072 198 E HA -0.109 4.239 4.350 -0.004 0.000 0.191 198 E C 2.026 178.608 176.600 -0.031 0.000 0.985 198 E CA 1.585 57.978 56.400 -0.012 0.000 0.801 198 E CB -0.149 29.559 29.700 0.015 0.000 0.750 198 E HN 0.379 nan 8.360 nan 0.000 0.452 199 V N 0.649 120.512 119.914 -0.084 0.000 2.548 199 V HA -0.210 3.908 4.120 -0.004 0.000 0.249 199 V C 2.235 178.267 176.094 -0.103 0.000 1.055 199 V CA 1.546 63.768 62.300 -0.130 0.000 1.065 199 V CB -0.832 30.831 31.823 -0.266 0.000 0.681 199 V HN 0.292 nan 8.190 nan 0.000 0.462 200 Y N 1.059 121.201 120.300 -0.264 0.000 2.274 200 Y HA -0.260 4.289 4.550 -0.002 0.000 0.290 200 Y C 2.616 178.568 175.900 0.087 0.000 1.145 200 Y CA 2.151 60.168 58.100 -0.137 0.000 1.203 200 Y CB 0.006 38.275 38.460 -0.317 0.000 0.984 200 Y HN 0.270 nan 8.280 nan 0.000 0.533 201 Q N 0.218 120.084 119.800 0.110 0.000 2.033 201 Q HA -0.091 4.247 4.340 -0.004 0.000 0.196 201 Q C 1.196 177.185 176.000 -0.017 0.000 0.970 201 Q CA 1.938 57.776 55.803 0.058 0.000 0.828 201 Q CB -0.025 28.762 28.738 0.081 0.000 0.895 201 Q HN 0.330 nan 8.270 nan 0.000 0.440 202 N N -0.617 118.071 118.700 -0.020 0.000 2.184 202 N HA 0.268 5.006 4.740 -0.004 0.000 0.206 202 N C -0.421 175.062 175.510 -0.046 0.000 1.151 202 N CA 0.822 53.852 53.050 -0.033 0.000 0.878 202 N CB 1.350 39.825 38.487 -0.019 0.000 1.014 202 N HN 0.310 nan 8.380 nan 0.000 0.512 203 G N 0.402 109.170 108.800 -0.054 0.000 2.756 203 G HA2 -0.195 3.763 3.960 -0.004 0.000 0.678 203 G HA3 -0.195 3.763 3.960 -0.004 0.000 0.678 203 G C 0.006 174.865 174.900 -0.068 0.000 1.349 203 G CA -0.428 44.641 45.100 -0.053 0.000 0.847 203 G HN 0.286 nan 8.290 nan 0.000 0.548 204 V N -0.905 118.979 119.914 -0.051 0.000 3.766 204 V HA 0.782 4.900 4.120 -0.004 0.000 0.286 204 V C 0.610 176.705 176.094 0.002 0.000 1.055 204 V CA 0.837 63.117 62.300 -0.035 0.000 1.060 204 V CB 1.326 33.180 31.823 0.052 0.000 1.210 204 V HN 2.405 nan 8.190 nan 0.000 0.457 205 N N -1.187 117.541 118.700 0.045 0.000 3.449 205 N HA 0.305 5.043 4.740 -0.004 0.000 0.312 205 N C -0.280 175.238 175.510 0.013 0.000 1.557 205 N CA -0.253 52.801 53.050 0.006 0.000 0.864 205 N CB 0.197 38.666 38.487 -0.030 0.000 1.799 205 N HN 0.455 nan 8.380 nan 0.000 0.554 206 N N -1.715 116.972 118.700 -0.022 0.000 2.376 206 N HA 0.022 4.759 4.740 -0.004 0.000 0.177 206 N C 0.724 176.325 175.510 0.152 0.000 1.024 206 N CA 0.719 53.782 53.050 0.023 0.000 0.893 206 N CB -0.222 38.270 38.487 0.009 0.000 0.980 206 N HN 0.413 nan 8.380 nan 0.000 0.439 207 H N -0.199 118.915 119.070 0.074 0.000 2.276 207 H HA -0.081 4.473 4.556 -0.003 0.000 0.301 207 H C 1.669 177.056 175.328 0.100 0.000 1.073 207 H CA 1.167 57.284 56.048 0.116 0.000 1.311 207 H CB -0.936 28.898 29.762 0.120 0.000 1.379 207 H HN 0.268 nan 8.280 nan 0.000 0.494 208 Y N 1.095 121.480 120.300 0.142 0.000 2.165 208 Y HA -0.202 4.338 4.550 -0.016 0.000 0.286 208 Y C 2.474 178.360 175.900 -0.023 0.000 1.155 208 Y CA 1.370 59.506 58.100 0.060 0.000 1.164 208 Y CB -0.630 37.869 38.460 0.064 0.000 0.978 208 Y HN 0.086 nan 8.280 nan 0.000 0.513 209 I N 0.044 120.535 120.570 -0.132 0.000 2.208 209 I HA -0.342 3.826 4.170 -0.004 0.000 0.245 209 I C 1.928 177.920 176.117 -0.209 0.000 1.097 209 I CA 1.723 62.784 61.300 -0.398 0.000 1.363 209 I CB -0.522 37.210 38.000 -0.447 0.000 1.051 209 I HN 0.252 nan 8.210 nan 0.000 0.413 210 D N 0.697 121.050 120.400 -0.078 0.000 2.097 210 D HA -0.180 4.458 4.640 -0.004 0.000 0.195 210 D C 1.968 178.068 176.300 -0.334 0.000 0.989 210 D CA 1.128 55.118 54.000 -0.018 0.000 0.827 210 D CB -0.319 40.617 40.800 0.228 0.000 0.966 210 D HN 0.183 nan 8.370 nan 0.000 0.456 211 L N -0.527 120.330 121.223 -0.610 0.000 2.027 211 L HA -0.062 4.276 4.340 -0.004 0.000 0.206 211 L C 2.130 178.628 176.870 -0.620 0.000 1.074 211 L CA 1.639 55.859 54.840 -1.033 0.000 0.745 211 L CB -0.952 40.620 42.059 -0.810 0.000 0.898 211 L HN 0.188 nan 8.230 nan 0.000 0.433 212 W N 0.827 121.719 121.300 -0.680 0.000 2.318 212 W HA -0.233 4.451 4.660 0.039 0.000 0.313 212 W C 2.352 178.803 176.519 -0.113 0.000 1.221 212 W CA 2.091 59.212 57.345 -0.373 0.000 1.266 212 W CB 0.097 29.321 29.460 -0.393 0.000 1.150 212 W HN 0.177 nan 8.180 nan 0.000 0.496 213 E N -0.831 119.526 120.200 0.263 0.000 2.204 213 E HA -0.251 4.096 4.350 -0.004 0.000 0.194 213 E C 1.674 178.266 176.600 -0.013 0.000 0.989 213 E CA 1.339 57.872 56.400 0.222 0.000 0.824 213 E CB -1.016 28.839 29.700 0.257 0.000 0.756 213 E HN 0.555 nan 8.360 nan 0.000 0.477 214 Y N 0.648 120.797 120.300 -0.251 0.000 2.081 214 Y HA -0.343 4.203 4.550 -0.007 0.000 0.280 214 Y C 2.025 177.757 175.900 -0.281 0.000 1.163 214 Y CA 1.901 59.810 58.100 -0.318 0.000 1.135 214 Y CB -0.444 37.658 38.460 -0.597 0.000 0.970 214 Y HN -0.018 nan 8.280 nan 0.000 0.498 215 Y N -0.295 119.868 120.300 -0.227 0.000 2.242 215 Y HA -0.128 4.418 4.550 -0.007 0.000 0.291 215 Y C 2.617 178.334 175.900 -0.304 0.000 1.137 215 Y CA 0.996 58.958 58.100 -0.231 0.000 1.181 215 Y CB -1.122 37.271 38.460 -0.112 0.000 0.989 215 Y HN 0.269 nan 8.280 nan 0.000 0.527 216 A N 0.155 122.798 122.820 -0.295 0.000 1.940 216 A HA -0.166 4.152 4.320 -0.004 0.000 0.219 216 A C 2.463 179.964 177.584 -0.138 0.000 1.176 216 A CA 1.882 53.734 52.037 -0.309 0.000 0.631 216 A CB -1.188 17.543 19.000 -0.447 0.000 0.814 216 A HN 0.397 nan 8.150 nan 0.000 0.446 217 A N -0.179 122.559 122.820 -0.138 0.000 1.933 217 A HA -0.046 4.272 4.320 -0.004 0.000 0.218 217 A C 2.095 179.609 177.584 -0.116 0.000 1.175 217 A CA 1.413 53.388 52.037 -0.102 0.000 0.628 217 A CB -0.568 18.363 19.000 -0.114 0.000 0.814 217 A HN 0.513 nan 8.150 nan 0.000 0.444 218 I N -0.240 120.222 120.570 -0.181 0.000 2.142 218 I HA -0.295 3.873 4.170 -0.004 0.000 0.240 218 I C 3.004 179.086 176.117 -0.058 0.000 1.078 218 I CA 1.170 62.390 61.300 -0.133 0.000 1.343 218 I CB -0.407 37.521 38.000 -0.120 0.000 1.046 218 I HN 0.351 nan 8.210 nan 0.000 0.405 219 A N 0.460 123.262 122.820 -0.030 0.000 1.908 219 A HA -0.234 4.084 4.320 -0.004 0.000 0.218 219 A C 2.205 179.828 177.584 0.066 0.000 1.181 219 A CA 1.830 53.876 52.037 0.016 0.000 0.627 219 A CB -0.612 18.393 19.000 0.008 0.000 0.818 219 A HN 0.486 nan 8.150 nan 0.000 0.445 220 E N -0.542 119.684 120.200 0.043 0.000 2.072 220 E HA -0.208 4.140 4.350 -0.004 0.000 0.191 220 E C 2.072 178.779 176.600 0.178 0.000 0.985 220 E CA 1.373 57.841 56.400 0.113 0.000 0.801 220 E CB -0.145 29.591 29.700 0.061 0.000 0.750 220 E HN 0.614 nan 8.360 nan 0.000 0.452 221 K N 1.571 122.019 120.400 0.079 0.000 2.063 221 K HA -0.201 4.117 4.320 -0.004 0.000 0.208 221 K C 1.564 178.197 176.600 0.055 0.000 1.048 221 K CA 1.905 58.224 56.287 0.054 0.000 0.928 221 K CB -0.092 32.408 32.500 -0.000 0.000 0.713 221 K HN -0.038 nan 8.250 nan 0.000 0.442 222 D N -0.297 120.133 120.400 0.050 0.000 2.117 222 D HA -0.153 4.485 4.640 -0.004 0.000 0.198 222 D C 1.703 178.062 176.300 0.099 0.000 0.982 222 D CA 1.118 55.144 54.000 0.042 0.000 0.828 222 D CB -0.326 40.477 40.800 0.005 0.000 0.967 222 D HN 0.293 nan 8.370 nan 0.000 0.464 223 F N 2.280 122.240 119.950 0.017 0.000 2.091 223 F HA -0.220 4.308 4.527 0.001 0.000 0.299 223 F C 2.291 178.115 175.800 0.039 0.000 1.103 223 F CA 1.613 59.637 58.000 0.041 0.000 1.228 223 F CB -0.034 38.998 39.000 0.054 0.000 0.984 223 F HN -0.203 nan 8.300 nan 0.000 0.477 224 R N 0.139 120.601 120.500 -0.063 0.000 2.096 224 R HA -0.154 4.184 4.340 -0.004 0.000 0.235 224 R C 1.794 177.998 176.300 -0.160 0.000 1.127 224 R CA 1.545 57.536 56.100 -0.182 0.000 0.968 224 R CB -0.606 29.698 30.300 0.006 0.000 0.861 224 R HN 0.354 nan 8.270 nan 0.000 0.440 225 D N 0.006 120.357 120.400 -0.082 0.000 2.224 225 D HA -0.075 4.563 4.640 -0.004 0.000 0.205 225 D C 1.908 178.162 176.300 -0.076 0.000 0.965 225 D CA 0.718 54.679 54.000 -0.064 0.000 0.852 225 D CB 0.058 40.838 40.800 -0.034 0.000 0.947 225 D HN -0.007 nan 8.370 nan 0.000 0.494 226 V N 1.047 120.906 119.914 -0.091 0.000 2.323 226 V HA -0.209 3.909 4.120 -0.004 0.000 0.244 226 V C 2.432 178.473 176.094 -0.088 0.000 1.041 226 V CA 1.066 63.331 62.300 -0.057 0.000 1.025 226 V CB -0.266 31.552 31.823 -0.009 0.000 0.656 226 V HN 0.179 nan 8.190 nan 0.000 0.451 227 M N -0.394 119.067 119.600 -0.232 0.000 2.144 227 M HA -0.191 4.287 4.480 -0.004 0.000 0.260 227 M C 1.877 178.114 176.300 -0.105 0.000 1.067 227 M CA 1.553 56.726 55.300 -0.212 0.000 1.095 227 M CB -1.359 30.996 32.600 -0.409 0.000 1.365 227 M HN 0.368 nan 8.290 nan 0.000 0.406 228 D N -0.012 120.326 120.400 -0.103 0.000 2.310 228 D HA -0.107 4.531 4.640 -0.004 0.000 0.212 228 D C 1.080 177.350 176.300 -0.050 0.000 0.965 228 D CA 0.866 54.826 54.000 -0.067 0.000 0.879 228 D CB 0.050 40.813 40.800 -0.061 0.000 0.921 228 D HN 0.539 nan 8.370 nan 0.000 0.510 229 Q N -0.071 119.701 119.800 -0.048 0.000 2.175 229 Q HA 0.124 4.462 4.340 -0.004 0.000 0.225 229 Q C 1.223 177.203 176.000 -0.034 0.000 0.837 229 Q CA -0.344 55.424 55.803 -0.059 0.000 1.032 229 Q CB 0.794 29.477 28.738 -0.091 0.000 1.137 229 Q HN 0.045 nan 8.270 nan 0.000 0.483 230 I N 1.072 121.665 120.570 0.039 0.000 2.657 230 I HA -0.247 3.920 4.170 -0.004 0.000 0.261 230 I C 1.380 177.590 176.117 0.155 0.000 1.212 230 I CA 1.629 63.029 61.300 0.167 0.000 1.453 230 I CB 0.134 38.235 38.000 0.169 0.000 1.092 230 I HN 0.024 nan 8.210 nan 0.000 0.452 231 K N -0.452 119.969 120.400 0.036 0.000 2.444 231 K HA 0.052 4.369 4.320 -0.004 0.000 0.193 231 K C 1.894 178.459 176.600 -0.057 0.000 1.024 231 K CA 0.779 57.083 56.287 0.029 0.000 1.077 231 K CB 0.075 32.587 32.500 0.021 0.000 0.833 231 K HN 0.422 nan 8.250 nan 0.000 0.517 232 V N -1.274 118.501 119.914 -0.231 0.000 2.913 232 V HA -0.046 4.072 4.120 -0.004 0.000 0.260 232 V C 0.698 176.514 176.094 -0.462 0.000 1.098 232 V CA 0.854 62.895 62.300 -0.431 0.000 1.121 232 V CB -0.699 30.715 31.823 -0.681 0.000 0.714 232 V HN -0.095 nan 8.190 nan 0.000 0.487 233 F N 1.861 121.780 119.950 -0.052 0.000 2.399 233 F HA 0.639 5.164 4.527 -0.004 0.000 0.328 233 F C 1.208 177.004 175.800 -0.006 0.000 1.084 233 F CA -0.429 57.541 58.000 -0.050 0.000 1.053 233 F CB 1.206 40.182 39.000 -0.039 0.000 1.209 233 F HN 0.138 nan 8.300 nan 0.000 0.502 234 S N 1.572 117.387 115.700 0.192 0.000 2.569 234 S HA -0.026 4.442 4.470 -0.004 0.000 0.274 234 S C 1.060 175.722 174.600 0.102 0.000 1.353 234 S CA -0.547 57.721 58.200 0.114 0.000 1.023 234 S CB 0.345 63.589 63.200 0.074 0.000 0.876 234 S HN 0.643 nan 8.310 nan 0.000 0.540 235 I N 1.496 122.111 120.570 0.075 0.000 2.394 235 I HA -0.067 4.101 4.170 -0.004 0.000 0.251 235 I C 2.009 178.141 176.117 0.026 0.000 1.136 235 I CA 1.565 62.909 61.300 0.073 0.000 1.425 235 I CB -0.702 37.339 38.000 0.069 0.000 1.079 235 I HN 0.842 nan 8.210 nan 0.000 0.425 236 E N 0.839 121.043 120.200 0.007 0.000 2.106 236 E HA -0.087 4.261 4.350 -0.004 0.000 0.192 236 E C 2.173 178.744 176.600 -0.048 0.000 0.984 236 E CA 1.314 57.698 56.400 -0.026 0.000 0.806 236 E CB -0.673 29.012 29.700 -0.024 0.000 0.750 236 E HN 0.543 nan 8.360 nan 0.000 0.458 237 A N 0.783 123.590 122.820 -0.022 0.000 2.016 237 A HA -0.139 4.179 4.320 -0.004 0.000 0.217 237 A C 1.998 179.541 177.584 -0.068 0.000 1.162 237 A CA 0.804 52.816 52.037 -0.040 0.000 0.662 237 A CB -0.283 18.703 19.000 -0.024 0.000 0.812 237 A HN 0.163 nan 8.150 nan 0.000 0.450 238 Q N -0.057 119.730 119.800 -0.021 0.000 2.029 238 Q HA -0.175 4.163 4.340 -0.004 0.000 0.209 238 Q C -0.554 175.362 176.000 -0.139 0.000 0.999 238 Q CA 2.129 57.936 55.803 0.007 0.000 0.857 238 Q CB -1.138 27.690 28.738 0.150 0.000 0.926 238 Q HN 0.506 nan 8.270 nan 0.000 0.415 239 P HA -0.139 nan 4.420 nan 0.000 0.217 239 P C 1.050 178.285 177.300 -0.109 0.000 1.150 239 P CA 1.127 63.971 63.100 -0.427 0.000 0.832 239 P CB -0.035 31.329 31.700 -0.561 0.000 0.787 240 I N -0.613 119.873 120.570 -0.140 0.000 2.252 240 I HA -0.172 3.996 4.170 -0.004 0.000 0.245 240 I C 2.550 178.526 176.117 -0.236 0.000 1.102 240 I CA 1.191 62.368 61.300 -0.203 0.000 1.385 240 I CB -1.046 36.850 38.000 -0.173 0.000 1.064 240 I HN -0.164 nan 8.210 nan 0.000 0.414 241 I N -0.054 120.417 120.570 -0.167 0.000 2.252 241 I HA -0.282 3.886 4.170 -0.004 0.000 0.245 241 I C 2.509 178.596 176.117 -0.050 0.000 1.102 241 I CA 1.280 62.486 61.300 -0.156 0.000 1.385 241 I CB -0.315 37.508 38.000 -0.294 0.000 1.064 241 I HN 0.292 nan 8.210 nan 0.000 0.414 242 E N 0.968 121.177 120.200 0.015 0.000 2.118 242 E HA -0.287 4.061 4.350 -0.004 0.000 0.195 242 E C 2.173 178.859 176.600 0.143 0.000 0.992 242 E CA 1.354 57.827 56.400 0.122 0.000 0.804 242 E CB -0.019 29.793 29.700 0.187 0.000 0.741 242 E HN 0.329 nan 8.360 nan 0.000 0.458 243 L N 0.617 121.877 121.223 0.062 0.000 2.044 243 L HA -0.004 4.334 4.340 -0.004 0.000 0.205 243 L C 2.290 179.162 176.870 0.004 0.000 1.075 243 L CA 2.128 56.998 54.840 0.049 0.000 0.747 243 L CB -0.870 41.157 42.059 -0.054 0.000 0.903 243 L HN 0.169 nan 8.230 nan 0.000 0.435 244 A N -0.200 122.559 122.820 -0.102 0.000 1.917 244 A HA -0.230 4.088 4.320 -0.004 0.000 0.219 244 A C 2.450 180.120 177.584 0.144 0.000 1.182 244 A CA 2.355 54.364 52.037 -0.046 0.000 0.633 244 A CB -1.316 17.551 19.000 -0.222 0.000 0.819 244 A HN 0.620 nan 8.150 nan 0.000 0.448 245 A N -1.086 121.846 122.820 0.188 0.000 1.873 245 A HA -0.111 4.207 4.320 -0.004 0.000 0.215 245 A C 2.252 179.961 177.584 0.209 0.000 1.186 245 A CA 1.422 53.645 52.037 0.310 0.000 0.616 245 A CB -0.424 18.872 19.000 0.494 0.000 0.823 245 A HN 0.377 nan 8.150 nan 0.000 0.442 246 R N -0.247 120.379 120.500 0.209 0.000 2.075 246 R HA -0.016 4.321 4.340 -0.004 0.000 0.232 246 R C 2.015 178.316 176.300 0.001 0.000 1.126 246 R CA 1.311 57.457 56.100 0.078 0.000 0.963 246 R CB -0.866 29.534 30.300 0.167 0.000 0.858 246 R HN 0.663 nan 8.270 nan 0.000 0.435 247 I N -0.615 119.976 120.570 0.035 0.000 2.163 247 I HA -0.341 3.827 4.170 -0.004 0.000 0.243 247 I C 2.155 178.285 176.117 0.022 0.000 1.085 247 I CA 1.572 62.870 61.300 -0.003 0.000 1.347 247 I CB -0.390 37.590 38.000 -0.034 0.000 1.044 247 I HN 0.137 nan 8.210 nan 0.000 0.408 248 Y N 0.257 120.496 120.300 -0.103 0.000 2.263 248 Y HA -0.186 4.365 4.550 0.002 0.000 0.292 248 Y C 2.537 178.379 175.900 -0.096 0.000 1.130 248 Y CA 0.694 58.742 58.100 -0.086 0.000 1.179 248 Y CB 0.228 38.693 38.460 0.009 0.000 0.998 248 Y HN 0.036 nan 8.280 nan 0.000 0.532 249 I N 0.362 120.889 120.570 -0.072 0.000 2.264 249 I HA -0.301 3.867 4.170 -0.004 0.000 0.248 249 I C 2.222 178.244 176.117 -0.158 0.000 1.111 249 I CA 1.632 62.788 61.300 -0.240 0.000 1.382 249 I CB -1.000 36.626 38.000 -0.623 0.000 1.060 249 I HN 0.293 nan 8.210 nan 0.000 0.418 250 E N 1.125 121.249 120.200 -0.128 0.000 2.265 250 E HA -0.165 4.183 4.350 -0.004 0.000 0.196 250 E C 2.119 178.655 176.600 -0.107 0.000 0.996 250 E CA 0.771 57.110 56.400 -0.102 0.000 0.832 250 E CB -0.315 29.331 29.700 -0.089 0.000 0.756 250 E HN 0.493 nan 8.360 nan 0.000 0.491 251 I N 0.138 120.627 120.570 -0.136 0.000 2.423 251 I HA -0.293 3.875 4.170 -0.004 0.000 0.254 251 I C 1.936 178.029 176.117 -0.040 0.000 1.151 251 I CA 0.769 61.984 61.300 -0.140 0.000 1.421 251 I CB -0.196 37.643 38.000 -0.268 0.000 1.079 251 I HN 0.216 nan 8.210 nan 0.000 0.431 252 L N -0.131 121.100 121.223 0.014 0.000 2.056 252 L HA -0.199 4.138 4.340 -0.004 0.000 0.207 252 L C 2.122 179.056 176.870 0.107 0.000 1.078 252 L CA 1.184 56.136 54.840 0.185 0.000 0.749 252 L CB -0.647 41.516 42.059 0.174 0.000 0.901 252 L HN 0.234 nan 8.230 nan 0.000 0.433 253 D N -0.176 120.224 120.400 0.001 0.000 2.144 253 D HA -0.153 4.484 4.640 -0.004 0.000 0.200 253 D C 2.170 178.390 176.300 -0.133 0.000 0.978 253 D CA 0.863 54.826 54.000 -0.061 0.000 0.833 253 D CB 0.008 40.773 40.800 -0.059 0.000 0.961 253 D HN 0.269 nan 8.370 nan 0.000 0.470 254 E N 0.622 120.741 120.200 -0.135 0.000 2.070 254 E HA -0.133 4.215 4.350 -0.004 0.000 0.197 254 E C 2.452 178.926 176.600 -0.211 0.000 1.004 254 E CA 0.515 56.805 56.400 -0.183 0.000 0.805 254 E CB -0.440 29.140 29.700 -0.200 0.000 0.744 254 E HN 0.179 nan 8.360 nan 0.000 0.451 255 V N 1.490 121.292 119.914 -0.187 0.000 2.287 255 V HA -0.289 3.829 4.120 -0.004 0.000 0.248 255 V C 2.491 178.201 176.094 -0.640 0.000 1.053 255 V CA 2.068 64.183 62.300 -0.308 0.000 1.027 255 V CB -0.517 31.188 31.823 -0.196 0.000 0.646 255 V HN 0.198 nan 8.190 nan 0.000 0.447 256 R N -0.318 119.776 120.500 -0.676 0.000 2.083 256 R HA -0.204 4.134 4.340 -0.004 0.000 0.237 256 R C 2.419 178.399 176.300 -0.533 0.000 1.137 256 R CA 1.859 57.443 56.100 -0.859 0.000 0.951 256 R CB -0.393 29.654 30.300 -0.422 0.000 0.851 256 R HN 0.616 nan 8.270 nan 0.000 0.434 257 Q N -0.300 119.306 119.800 -0.324 0.000 2.226 257 Q HA -0.048 4.290 4.340 -0.004 0.000 0.204 257 Q C 1.483 177.359 176.000 -0.206 0.000 0.975 257 Q CA 1.230 56.903 55.803 -0.216 0.000 0.866 257 Q CB 0.092 28.727 28.738 -0.172 0.000 0.915 257 Q HN 0.323 nan 8.270 nan 0.000 0.440 258 A N 1.062 123.735 122.820 -0.245 0.000 2.327 258 A HA 0.028 4.346 4.320 -0.004 0.000 0.228 258 A C -0.107 177.370 177.584 -0.177 0.000 1.275 258 A CA -0.257 51.672 52.037 -0.181 0.000 0.875 258 A CB -0.035 18.876 19.000 -0.148 0.000 0.925 258 A HN 0.349 nan 8.150 nan 0.000 0.493 259 N N -1.208 117.342 118.700 -0.250 0.000 2.725 259 N HA -0.265 4.473 4.740 -0.004 0.000 0.249 259 N C -0.538 174.994 175.510 0.037 0.000 1.103 259 N CA 1.467 54.459 53.050 -0.097 0.000 0.707 259 N CB -2.362 36.133 38.487 0.013 0.000 1.043 259 N HN 0.722 nan 8.380 nan 0.000 0.553 260 Y N -3.561 116.635 120.300 -0.173 0.000 3.929 260 Y HA -0.287 4.241 4.550 -0.036 0.000 0.225 260 Y C 1.128 176.998 175.900 -0.051 0.000 1.200 260 Y CA 1.026 59.012 58.100 -0.189 0.000 1.791 260 Y CB -2.484 35.889 38.460 -0.146 0.000 1.561 260 Y HN 0.283 nan 8.280 nan 0.000 0.657 261 T N 0.404 114.978 114.554 0.033 0.000 2.934 261 T HA 0.248 4.596 4.350 -0.004 0.000 0.306 261 T C 0.774 175.516 174.700 0.070 0.000 1.042 261 T CA -0.065 62.073 62.100 0.063 0.000 1.145 261 T CB 0.429 69.327 68.868 0.051 0.000 0.982 261 T HN 0.330 nan 8.240 nan 0.000 0.544 262 L N 5.157 126.400 121.223 0.034 0.000 2.741 262 L HA 0.314 4.652 4.340 -0.004 0.000 0.237 262 L C 1.414 178.093 176.870 -0.318 0.000 1.178 262 L CA 0.334 55.124 54.840 -0.083 0.000 0.973 262 L CB -0.074 41.906 42.059 -0.131 0.000 1.255 262 L HN 0.758 nan 8.230 nan 0.000 0.498 263 H N -0.773 118.320 119.070 0.038 0.000 2.916 263 H HA 0.350 4.901 4.556 -0.008 0.000 0.262 263 H C -0.222 175.133 175.328 0.046 0.000 1.178 263 H CA 0.066 56.131 56.048 0.028 0.000 1.090 263 H CB 1.003 30.725 29.762 -0.067 0.000 1.657 263 H HN 0.415 nan 8.280 nan 0.000 0.601 264 E N 0.442 120.712 120.200 0.116 0.000 2.430 264 E HA 0.349 4.697 4.350 -0.004 0.000 0.279 264 E C -0.737 175.919 176.600 0.094 0.000 1.003 264 E CA -1.096 55.364 56.400 0.101 0.000 0.801 264 E CB 2.285 32.042 29.700 0.095 0.000 1.313 264 E HN -0.084 nan 8.360 nan 0.000 0.459 265 R N 1.834 122.394 120.500 0.100 0.000 2.210 265 R HA 0.213 4.551 4.340 -0.004 0.000 0.338 265 R C 0.365 176.759 176.300 0.157 0.000 1.062 265 R CA -0.255 55.911 56.100 0.109 0.000 0.902 265 R CB 0.616 30.973 30.300 0.095 0.000 1.050 265 R HN 0.491 nan 8.270 nan 0.000 0.461 266 V N 2.955 122.934 119.914 0.107 0.000 3.319 266 V HA 0.556 4.674 4.120 -0.004 0.000 0.303 266 V C -0.306 175.879 176.094 0.152 0.000 1.094 266 V CA -0.219 62.125 62.300 0.073 0.000 1.106 266 V CB 0.623 32.405 31.823 -0.068 0.000 1.099 266 V HN 0.672 nan 8.190 nan 0.000 0.476 267 F N -0.653 119.256 119.950 -0.069 0.000 2.678 267 F HA 0.764 5.295 4.527 0.007 0.000 0.308 267 F C -1.062 174.682 175.800 -0.093 0.000 1.118 267 F CA -1.398 56.551 58.000 -0.085 0.000 0.959 267 F CB 1.185 40.145 39.000 -0.068 0.000 1.305 267 F HN 0.404 nan 8.300 nan 0.000 0.443 268 V N 1.972 121.881 119.914 -0.009 0.000 2.385 268 V HA 0.197 4.315 4.120 -0.004 0.000 0.269 268 V C 0.293 176.429 176.094 0.071 0.000 1.043 268 V CA -0.481 61.769 62.300 -0.084 0.000 0.906 268 V CB 0.700 32.467 31.823 -0.095 0.000 0.995 268 V HN 0.833 nan 8.190 nan 0.000 0.467 269 E N 3.120 123.330 120.200 0.017 0.000 2.604 269 E HA -0.136 4.211 4.350 -0.004 0.000 0.267 269 E C 1.249 177.853 176.600 0.007 0.000 0.970 269 E CA 0.316 56.786 56.400 0.116 0.000 0.956 269 E CB 0.477 30.194 29.700 0.029 0.000 0.939 269 E HN 0.622 nan 8.360 nan 0.000 0.465 270 K N 2.908 123.312 120.400 0.007 0.000 2.059 270 K HA -0.302 4.016 4.320 -0.004 0.000 0.212 270 K C 1.977 178.516 176.600 -0.102 0.000 1.050 270 K CA 1.744 57.978 56.287 -0.088 0.000 0.927 270 K CB 0.024 32.525 32.500 0.000 0.000 0.714 270 K HN 0.208 nan 8.250 nan 0.000 0.447 271 R N 1.406 121.890 120.500 -0.026 0.000 2.120 271 R HA -0.056 4.282 4.340 -0.004 0.000 0.234 271 R C 1.708 177.991 176.300 -0.030 0.000 1.123 271 R CA 1.665 57.760 56.100 -0.008 0.000 0.975 271 R CB -0.154 30.149 30.300 0.006 0.000 0.866 271 R HN 0.171 nan 8.270 nan 0.000 0.446 272 K N 0.035 120.402 120.400 -0.056 0.000 2.097 272 K HA -0.078 4.240 4.320 -0.004 0.000 0.205 272 K C 1.908 178.456 176.600 -0.087 0.000 1.050 272 K CA 1.627 57.877 56.287 -0.062 0.000 0.938 272 K CB 0.015 32.469 32.500 -0.077 0.000 0.718 272 K HN 0.134 nan 8.250 nan 0.000 0.442 273 K N 0.148 120.427 120.400 -0.202 0.000 2.032 273 K HA -0.140 4.178 4.320 -0.004 0.000 0.209 273 K C 2.175 178.680 176.600 -0.158 0.000 1.048 273 K CA 1.385 57.466 56.287 -0.343 0.000 0.927 273 K CB -0.173 31.791 32.500 -0.894 0.000 0.712 273 K HN 0.118 nan 8.250 nan 0.000 0.441 274 A N 2.011 124.792 122.820 -0.065 0.000 1.933 274 A HA -0.214 4.104 4.320 -0.004 0.000 0.218 274 A C 2.090 179.801 177.584 0.212 0.000 1.175 274 A CA 1.613 53.784 52.037 0.223 0.000 0.628 274 A CB -0.388 18.747 19.000 0.225 0.000 0.814 274 A HN 0.246 nan 8.150 nan 0.000 0.444 275 K N -0.188 120.277 120.400 0.108 0.000 2.009 275 K HA -0.127 4.191 4.320 -0.004 0.000 0.210 275 K C 1.898 178.595 176.600 0.162 0.000 1.049 275 K CA 1.634 57.987 56.287 0.110 0.000 0.929 275 K CB -0.374 32.152 32.500 0.043 0.000 0.714 275 K HN 0.462 nan 8.250 nan 0.000 0.440 276 L N 0.146 121.446 121.223 0.130 0.000 2.042 276 L HA -0.189 4.149 4.340 -0.004 0.000 0.210 276 L C 2.459 179.481 176.870 0.253 0.000 1.076 276 L CA 1.494 56.426 54.840 0.153 0.000 0.749 276 L CB -0.465 41.654 42.059 0.101 0.000 0.893 276 L HN 0.242 nan 8.230 nan 0.000 0.432 277 F N -0.171 119.843 119.950 0.107 0.000 2.134 277 F HA -0.311 4.213 4.527 -0.005 0.000 0.299 277 F C 2.749 178.613 175.800 0.107 0.000 1.097 277 F CA 1.562 59.632 58.000 0.116 0.000 1.264 277 F CB -0.043 39.056 39.000 0.166 0.000 1.001 277 F HN 0.129 nan 8.300 nan 0.000 0.479 278 H N 0.282 119.377 119.070 0.043 0.000 2.319 278 H HA -0.224 4.329 4.556 -0.004 0.000 0.297 278 H C 2.089 177.389 175.328 -0.047 0.000 1.097 278 H CA 2.538 58.545 56.048 -0.069 0.000 1.285 278 H CB -0.262 29.499 29.762 -0.002 0.000 1.368 278 H HN 0.367 nan 8.280 nan 0.000 0.495 279 E N -0.371 119.883 120.200 0.090 0.000 2.085 279 E HA -0.160 4.188 4.350 -0.004 0.000 0.194 279 E C 2.235 178.839 176.600 0.006 0.000 0.994 279 E CA 1.477 57.913 56.400 0.060 0.000 0.801 279 E CB -0.047 29.722 29.700 0.114 0.000 0.743 279 E HN 0.557 nan 8.360 nan 0.000 0.453 280 I N 1.070 121.670 120.570 0.049 0.000 2.439 280 I HA -0.196 3.971 4.170 -0.004 0.000 0.251 280 I C 1.769 177.932 176.117 0.077 0.000 1.139 280 I CA 0.552 61.929 61.300 0.128 0.000 1.438 280 I CB -0.066 38.087 38.000 0.254 0.000 1.085 280 I HN 0.046 nan 8.210 nan 0.000 0.427 281 N N 0.295 118.887 118.700 -0.181 0.000 2.188 281 N HA -0.169 4.569 4.740 -0.004 0.000 0.184 281 N C 2.094 177.517 175.510 -0.145 0.000 1.018 281 N CA 1.556 54.464 53.050 -0.237 0.000 0.858 281 N CB -0.380 37.800 38.487 -0.511 0.000 0.989 281 N HN 0.386 nan 8.380 nan 0.000 0.426 282 S N 1.205 116.779 115.700 -0.209 0.000 2.369 282 S HA -0.223 4.245 4.470 -0.004 0.000 0.225 282 S C 1.748 176.307 174.600 -0.069 0.000 1.043 282 S CA 1.172 59.287 58.200 -0.141 0.000 1.074 282 S CB -0.394 62.725 63.200 -0.135 0.000 0.962 282 S HN 0.220 nan 8.310 nan 0.000 0.433 283 K N 0.222 120.592 120.400 -0.051 0.000 2.059 283 K HA -0.103 4.215 4.320 -0.004 0.000 0.212 283 K C 0.842 177.357 176.600 -0.142 0.000 1.050 283 K CA 1.371 57.599 56.287 -0.098 0.000 0.927 283 K CB -0.398 32.029 32.500 -0.121 0.000 0.714 283 K HN 0.495 nan 8.250 nan 0.000 0.447 284 Y N 0.000 120.266 120.300 -0.056 0.000 2.660 284 Y HA 0.000 4.547 4.550 -0.005 0.000 0.201 284 Y CA 0.000 58.076 58.100 -0.041 0.000 1.940 284 Y CB 0.000 38.441 38.460 -0.032 0.000 1.050 284 Y HN 0.000 nan 8.280 nan 0.000 0.758