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 1ydy_1_A DATA FIRST_RESID 29 DATA SEQUENCE NEKIVIAHRG ASGYLPEHTL PAKAMAYAQG ADYLEQDLVM TKDDNLVVLH DATA SEQUENCE DHYLDRVTDV ADRFPDRARK DGRYYAIDFT LDEIKSLKFT EGFDIENGKK DATA SEQUENCE VQTYPGRFPM GKSDFRVHTF EEEIEFVQGL NHSTGKNIGI YPEIKAPWFH DATA SEQUENCE HQEGKDIAAK TLEVLKKYGY TGKDDKVYLQ CFDADELKRI KNELEPKMGM DATA SEQUENCE ELNLVQLIAY TDWNETQQKQ PDGSWVNYNY DWMFKPGAMK QVAEYADGIG DATA SEQUENCE PDYHMLIEET SQPGNIKLTG MVQDAQQNKL VVHPYTVRSD KLPEYTPDVN DATA SEQUENCE QLYDALYNKA GVNGLFTDFP DKAVKFLN 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 29 N HA 0.000 nan 4.740 nan 0.000 0.220 29 N C 0.000 175.525 175.510 0.025 0.000 1.280 29 N CA 0.000 53.069 53.050 0.031 0.000 0.885 29 N CB 0.000 38.498 38.487 0.019 0.000 1.341 30 E N 3.043 123.261 120.200 0.030 0.000 2.265 30 E HA 0.132 4.478 4.350 -0.007 0.000 0.272 30 E C -0.760 175.857 176.600 0.029 0.000 1.067 30 E CA 0.053 56.464 56.400 0.018 0.000 0.900 30 E CB 0.257 29.974 29.700 0.028 0.000 1.017 30 E HN -0.034 nan 8.360 nan 0.000 0.431 31 K N 4.464 124.847 120.400 -0.028 0.000 2.270 31 K HA 0.324 4.640 4.320 -0.007 0.000 0.276 31 K C 0.549 177.132 176.600 -0.028 0.000 1.023 31 K CA -0.427 55.835 56.287 -0.042 0.000 0.955 31 K CB 0.539 32.866 32.500 -0.288 0.000 0.975 31 K HN 0.613 nan 8.250 nan 0.000 0.471 32 I N -2.105 118.499 120.570 0.058 0.000 2.797 32 I HA 0.517 4.683 4.170 -0.007 0.000 0.307 32 I C -0.575 175.590 176.117 0.080 0.000 1.033 32 I CA -1.326 60.010 61.300 0.060 0.000 1.071 32 I CB 1.985 40.041 38.000 0.093 0.000 1.255 32 I HN 0.011 nan 8.210 nan 0.000 0.445 33 V N 4.952 124.905 119.914 0.066 0.000 2.409 33 V HA 0.464 4.580 4.120 -0.007 0.000 0.291 33 V C -0.105 175.999 176.094 0.016 0.000 1.020 33 V CA -0.324 62.013 62.300 0.061 0.000 0.848 33 V CB 1.443 33.303 31.823 0.062 0.000 0.990 33 V HN 0.508 nan 8.190 nan 0.000 0.430 34 I N 4.051 124.550 120.570 -0.118 0.000 2.339 34 I HA 0.592 4.758 4.170 -0.007 0.000 0.290 34 I C 0.649 176.751 176.117 -0.025 0.000 0.994 34 I CA -0.492 60.691 61.300 -0.195 0.000 1.191 34 I CB 1.742 39.225 38.000 -0.862 0.000 1.343 34 I HN 0.651 nan 8.210 nan 0.000 0.458 35 A N 6.029 128.895 122.820 0.078 0.000 2.376 35 A HA 0.116 4.432 4.320 -0.007 0.000 0.298 35 A C 0.109 177.788 177.584 0.159 0.000 1.271 35 A CA -0.214 51.894 52.037 0.118 0.000 0.926 35 A CB -0.417 18.648 19.000 0.109 0.000 1.141 35 A HN 0.798 nan 8.150 nan 0.000 0.539 36 H N 3.626 122.755 119.070 0.099 0.000 3.145 36 H HA 0.066 4.618 4.556 -0.007 0.000 0.263 36 H C 0.240 175.513 175.328 -0.092 0.000 1.057 36 H CA 0.462 56.570 56.048 0.099 0.000 1.477 36 H CB -0.092 29.731 29.762 0.100 0.000 1.529 36 H HN 0.889 nan 8.280 nan 0.000 0.508 37 R N 2.727 122.978 120.500 -0.414 0.000 3.641 37 R HA -0.242 4.094 4.340 -0.007 0.000 0.286 37 R C 0.886 176.989 176.300 -0.328 0.000 1.153 37 R CA 0.501 56.158 56.100 -0.739 0.000 0.775 37 R CB -2.023 27.645 30.300 -1.054 0.000 1.215 37 R HN 1.084 nan 8.270 nan 0.000 0.474 38 G N -0.553 108.193 108.800 -0.090 0.000 2.584 38 G HA2 -0.138 3.818 3.960 -0.007 0.000 0.229 38 G HA3 -0.138 3.818 3.960 -0.007 0.000 0.229 38 G C -0.020 174.852 174.900 -0.047 0.000 1.320 38 G CA 0.104 45.195 45.100 -0.015 0.000 0.891 38 G HN 0.890 nan 8.290 nan 0.000 0.573 39 A N 0.205 123.011 122.820 -0.024 0.000 3.118 39 A HA 0.627 4.943 4.320 -0.007 0.000 0.256 39 A C 1.827 179.290 177.584 -0.202 0.000 1.667 39 A CA 1.309 53.320 52.037 -0.045 0.000 1.338 39 A CB -0.804 18.292 19.000 0.160 0.000 1.127 39 A HN 2.230 nan 8.150 nan 0.000 0.634 40 S N -0.201 115.318 115.700 -0.302 0.000 2.469 40 S HA -0.093 4.373 4.470 -0.007 0.000 0.238 40 S C 1.734 176.029 174.600 -0.510 0.000 0.998 40 S CA 1.237 59.228 58.200 -0.349 0.000 0.957 40 S CB -0.385 62.620 63.200 -0.325 0.000 0.764 40 S HN 0.751 nan 8.310 nan 0.000 0.514 41 G N -0.370 107.862 108.800 -0.947 0.000 2.534 41 G HA2 0.030 3.986 3.960 -0.007 0.000 0.217 41 G HA3 0.030 3.986 3.960 -0.007 0.000 0.217 41 G C 0.927 175.332 174.900 -0.824 0.000 1.128 41 G CA 0.529 44.798 45.100 -1.384 0.000 0.784 41 G HN 0.707 nan 8.290 nan 0.000 0.542 42 Y N -1.300 118.884 120.300 -0.194 0.000 2.526 42 Y HA 0.511 5.056 4.550 -0.008 0.000 0.265 42 Y C 0.794 176.738 175.900 0.074 0.000 1.092 42 Y CA -0.550 57.559 58.100 0.014 0.000 1.277 42 Y CB 0.779 39.265 38.460 0.043 0.000 1.228 42 Y HN -0.091 nan 8.280 nan 0.000 0.507 43 L N 0.217 121.474 121.223 0.056 0.000 2.350 43 L HA 0.490 4.826 4.340 -0.007 0.000 0.260 43 L C -2.742 173.957 176.870 -0.286 0.000 1.015 43 L CA -2.467 52.272 54.840 -0.168 0.000 0.821 43 L CB 2.435 44.397 42.059 -0.161 0.000 1.370 43 L HN -0.315 nan 8.230 nan 0.000 0.416 44 P HA -0.045 nan 4.420 nan 0.000 0.262 44 P C -0.935 176.258 177.300 -0.179 0.000 1.182 44 P CA -0.109 62.793 63.100 -0.330 0.000 0.761 44 P CB 0.179 31.542 31.700 -0.562 0.000 0.795 45 E N 4.491 124.658 120.200 -0.054 0.000 2.534 45 E HA -0.206 4.140 4.350 -0.007 0.000 0.264 45 E C 0.062 176.564 176.600 -0.164 0.000 0.981 45 E CA 0.008 56.312 56.400 -0.160 0.000 0.948 45 E CB -0.199 29.387 29.700 -0.190 0.000 0.934 45 E HN 0.534 nan 8.360 nan 0.000 0.459 46 H N -0.801 118.159 119.070 -0.183 0.000 4.653 46 H HA -0.227 4.324 4.556 -0.007 0.000 0.118 46 H C 0.433 175.656 175.328 -0.175 0.000 0.678 46 H CA 1.696 57.630 56.048 -0.190 0.000 1.231 46 H CB -2.330 27.281 29.762 -0.252 0.000 0.721 46 H HN 0.885 nan 8.280 nan 0.000 0.541 47 T N -0.123 114.325 114.554 -0.177 0.000 2.908 47 T HA 0.210 4.556 4.350 -0.007 0.000 0.325 47 T C 2.072 176.716 174.700 -0.093 0.000 1.092 47 T CA 0.299 62.321 62.100 -0.130 0.000 1.125 47 T CB 0.770 69.564 68.868 -0.123 0.000 1.016 47 T HN 0.278 nan 8.240 nan 0.000 0.550 48 L N 1.766 122.873 121.223 -0.194 0.000 2.079 48 L HA -0.020 4.316 4.340 -0.007 0.000 0.210 48 L C -0.425 176.264 176.870 -0.302 0.000 1.081 48 L CA 1.256 55.756 54.840 -0.568 0.000 0.752 48 L CB -1.661 39.951 42.059 -0.745 0.000 0.896 48 L HN 0.553 nan 8.230 nan 0.000 0.433 49 P HA -0.136 nan 4.420 nan 0.000 0.216 49 P C 1.548 178.867 177.300 0.031 0.000 1.153 49 P CA 1.652 64.776 63.100 0.039 0.000 0.848 49 P CB 0.031 31.822 31.700 0.153 0.000 0.787 50 A N -0.181 122.625 122.820 -0.024 0.000 1.933 50 A HA -0.203 4.113 4.320 -0.007 0.000 0.218 50 A C 2.073 179.675 177.584 0.028 0.000 1.175 50 A CA 1.589 53.612 52.037 -0.023 0.000 0.628 50 A CB -0.890 18.048 19.000 -0.103 0.000 0.814 50 A HN 0.046 nan 8.150 nan 0.000 0.444 51 K N -0.177 120.221 120.400 -0.002 0.000 2.062 51 K HA 0.042 4.358 4.320 -0.007 0.000 0.205 51 K C 2.302 179.069 176.600 0.277 0.000 1.051 51 K CA 1.197 57.541 56.287 0.094 0.000 0.941 51 K CB -0.790 31.681 32.500 -0.048 0.000 0.719 51 K HN 0.428 nan 8.250 nan 0.000 0.440 52 A N 1.745 124.735 122.820 0.283 0.000 1.908 52 A HA -0.192 4.124 4.320 -0.007 0.000 0.218 52 A C 2.278 180.008 177.584 0.244 0.000 1.181 52 A CA 1.965 54.222 52.037 0.367 0.000 0.627 52 A CB -0.495 18.695 19.000 0.316 0.000 0.818 52 A HN 0.352 nan 8.150 nan 0.000 0.445 53 M N -0.412 119.297 119.600 0.182 0.000 2.117 53 M HA -0.078 4.398 4.480 -0.007 0.000 0.262 53 M C 2.234 178.643 176.300 0.183 0.000 1.065 53 M CA 1.719 57.114 55.300 0.158 0.000 1.114 53 M CB -0.237 32.446 32.600 0.138 0.000 1.361 53 M HN 0.394 nan 8.290 nan 0.000 0.408 54 A N -0.482 122.452 122.820 0.190 0.000 1.908 54 A HA -0.248 4.068 4.320 -0.007 0.000 0.218 54 A C 2.010 179.714 177.584 0.200 0.000 1.181 54 A CA 1.754 53.898 52.037 0.179 0.000 0.627 54 A CB -1.406 17.689 19.000 0.158 0.000 0.818 54 A HN 0.760 nan 8.150 nan 0.000 0.445 55 Y N 0.261 120.631 120.300 0.117 0.000 2.145 55 Y HA -0.132 4.414 4.550 -0.007 0.000 0.286 55 Y C 2.724 178.658 175.900 0.058 0.000 1.145 55 Y CA 1.562 59.715 58.100 0.088 0.000 1.148 55 Y CB -0.269 38.250 38.460 0.098 0.000 0.981 55 Y HN 0.334 nan 8.280 nan 0.000 0.507 56 A N -0.074 122.944 122.820 0.330 0.000 1.972 56 A HA -0.242 4.074 4.320 -0.007 0.000 0.219 56 A C 1.948 179.608 177.584 0.125 0.000 1.169 56 A CA 1.832 53.993 52.037 0.206 0.000 0.635 56 A CB -0.636 18.448 19.000 0.140 0.000 0.810 56 A HN 0.677 nan 8.150 nan 0.000 0.446 57 Q N -1.729 118.142 119.800 0.119 0.000 2.482 57 Q HA 0.222 4.558 4.340 -0.007 0.000 0.209 57 Q C 1.095 177.130 176.000 0.058 0.000 0.961 57 Q CA 0.441 56.298 55.803 0.090 0.000 0.945 57 Q CB 0.042 28.854 28.738 0.123 0.000 1.012 57 Q HN 0.895 nan 8.270 nan 0.000 0.515 58 G N 0.144 108.960 108.800 0.027 0.000 2.163 58 G HA2 -0.238 3.718 3.960 -0.007 0.000 0.213 58 G HA3 -0.238 3.718 3.960 -0.007 0.000 0.213 58 G C 0.208 175.085 174.900 -0.038 0.000 0.991 58 G CA -0.239 44.847 45.100 -0.022 0.000 0.653 58 G HN 0.502 nan 8.290 nan 0.000 0.518 59 A N 0.349 123.160 122.820 -0.014 0.000 2.565 59 A HA 0.451 4.767 4.320 -0.007 0.000 0.237 59 A C 1.246 178.797 177.584 -0.056 0.000 1.053 59 A CA 1.088 53.127 52.037 0.004 0.000 0.755 59 A CB 0.244 19.274 19.000 0.050 0.000 0.980 59 A HN 0.299 nan 8.150 nan 0.000 0.506 60 D N 0.030 120.437 120.400 0.012 0.000 2.249 60 D HA 0.050 4.686 4.640 -0.007 0.000 0.205 60 D C -0.505 175.703 176.300 -0.154 0.000 0.962 60 D CA 1.605 55.585 54.000 -0.034 0.000 0.860 60 D CB 0.146 41.032 40.800 0.142 0.000 0.955 60 D HN 0.658 nan 8.370 nan 0.000 0.505 61 Y N -0.330 119.987 120.300 0.029 0.000 2.492 61 Y HA 0.351 4.897 4.550 -0.007 0.000 0.346 61 Y C -0.655 175.307 175.900 0.103 0.000 0.997 61 Y CA -1.148 57.017 58.100 0.109 0.000 1.025 61 Y CB 1.803 40.398 38.460 0.225 0.000 1.263 61 Y HN -0.298 nan 8.280 nan 0.000 0.454 62 L N 2.621 124.025 121.223 0.301 0.000 2.307 62 L HA 0.381 4.717 4.340 -0.007 0.000 0.284 62 L C -0.102 176.961 176.870 0.321 0.000 1.023 62 L CA -0.807 54.191 54.840 0.264 0.000 0.810 62 L CB 1.586 43.803 42.059 0.263 0.000 1.231 62 L HN 0.603 nan 8.230 nan 0.000 0.423 63 E N 2.204 122.573 120.200 0.280 0.000 2.249 63 E HA 0.423 4.769 4.350 -0.007 0.000 0.280 63 E C -1.184 175.617 176.600 0.335 0.000 1.016 63 E CA -0.592 56.003 56.400 0.324 0.000 0.830 63 E CB 1.049 30.922 29.700 0.289 0.000 1.081 63 E HN 0.504 nan 8.360 nan 0.000 0.395 64 Q N 1.984 121.954 119.800 0.284 0.000 2.377 64 Q HA 0.416 4.752 4.340 -0.007 0.000 0.271 64 Q C -1.432 174.575 176.000 0.013 0.000 1.077 64 Q CA -0.622 55.245 55.803 0.106 0.000 0.820 64 Q CB 2.084 30.834 28.738 0.020 0.000 1.347 64 Q HN 0.349 nan 8.270 nan 0.000 0.444 65 D N 1.489 121.766 120.400 -0.206 0.000 2.375 65 D HA 0.501 5.137 4.640 -0.007 0.000 0.247 65 D C -0.840 175.298 176.300 -0.270 0.000 1.061 65 D CA -0.311 53.611 54.000 -0.130 0.000 0.834 65 D CB 1.639 42.456 40.800 0.028 0.000 1.247 65 D HN 0.323 nan 8.370 nan 0.000 0.489 66 L N 1.497 122.574 121.223 -0.243 0.000 2.365 66 L HA 0.677 5.013 4.340 -0.007 0.000 0.273 66 L C -0.053 176.698 176.870 -0.200 0.000 1.000 66 L CA -1.143 53.525 54.840 -0.287 0.000 0.819 66 L CB 1.941 43.740 42.059 -0.434 0.000 1.284 66 L HN 0.156 nan 8.230 nan 0.000 0.418 67 V N 0.047 119.880 119.914 -0.134 0.000 3.130 67 V HA 0.626 4.742 4.120 -0.007 0.000 0.310 67 V C -0.498 175.617 176.094 0.035 0.000 1.158 67 V CA -0.910 61.389 62.300 -0.001 0.000 1.029 67 V CB 2.297 34.187 31.823 0.111 0.000 1.057 67 V HN 0.751 nan 8.190 nan 0.000 0.436 68 M N 2.718 122.451 119.600 0.223 0.000 2.478 68 M HA 0.589 5.065 4.480 -0.007 0.000 0.327 68 M C 0.397 176.783 176.300 0.143 0.000 1.187 68 M CA -0.353 55.025 55.300 0.129 0.000 1.022 68 M CB 2.105 34.772 32.600 0.113 0.000 1.629 68 M HN 1.038 nan 8.290 nan 0.000 0.461 69 T N -2.116 112.494 114.554 0.094 0.000 2.897 69 T HA 0.322 4.668 4.350 -0.007 0.000 0.278 69 T C 0.843 175.587 174.700 0.073 0.000 0.981 69 T CA -0.849 61.309 62.100 0.096 0.000 0.973 69 T CB 1.360 70.278 68.868 0.083 0.000 1.092 69 T HN 0.793 nan 8.240 nan 0.000 0.543 70 K N 0.316 120.754 120.400 0.063 0.000 2.103 70 K HA -0.164 4.152 4.320 -0.007 0.000 0.207 70 K C 0.958 177.567 176.600 0.015 0.000 1.048 70 K CA 1.935 58.233 56.287 0.018 0.000 0.930 70 K CB -0.334 32.158 32.500 -0.012 0.000 0.716 70 K HN 0.802 nan 8.250 nan 0.000 0.444 71 D N 0.241 120.658 120.400 0.030 0.000 2.561 71 D HA -0.006 4.630 4.640 -0.007 0.000 0.232 71 D C -0.714 175.606 176.300 0.033 0.000 1.198 71 D CA 0.008 54.025 54.000 0.027 0.000 0.826 71 D CB -0.126 40.692 40.800 0.031 0.000 0.992 71 D HN 0.153 nan 8.370 nan 0.000 0.490 72 D N -0.185 120.235 120.400 0.034 0.000 2.837 72 D HA -0.168 4.468 4.640 -0.007 0.000 0.230 72 D C -0.522 175.803 176.300 0.042 0.000 1.152 72 D CA 0.561 54.582 54.000 0.034 0.000 0.736 72 D CB -1.510 39.305 40.800 0.026 0.000 1.084 72 D HN 0.460 nan 8.370 nan 0.000 0.429 73 N N 0.180 118.910 118.700 0.050 0.000 2.492 73 N HA 0.449 5.185 4.740 -0.007 0.000 0.289 73 N C 0.360 175.900 175.510 0.050 0.000 1.133 73 N CA -0.405 52.680 53.050 0.058 0.000 0.961 73 N CB 1.287 39.811 38.487 0.062 0.000 1.186 73 N HN 0.111 nan 8.380 nan 0.000 0.493 74 L N 1.881 123.142 121.223 0.063 0.000 2.257 74 L HA 0.365 4.701 4.340 -0.007 0.000 0.290 74 L C 0.130 177.019 176.870 0.030 0.000 1.044 74 L CA -0.824 54.033 54.840 0.029 0.000 0.810 74 L CB 1.112 43.205 42.059 0.057 0.000 1.193 74 L HN 0.230 nan 8.230 nan 0.000 0.425 75 V N 1.611 121.509 119.914 -0.026 0.000 2.881 75 V HA 0.541 4.657 4.120 -0.007 0.000 0.316 75 V C -0.012 175.980 176.094 -0.169 0.000 1.070 75 V CA -0.863 61.396 62.300 -0.070 0.000 0.976 75 V CB 1.978 33.768 31.823 -0.057 0.000 1.038 75 V HN 0.327 nan 8.190 nan 0.000 0.446 76 V N 4.154 123.892 119.914 -0.294 0.000 2.339 76 V HA 0.527 4.643 4.120 -0.007 0.000 0.261 76 V C -0.239 175.586 176.094 -0.449 0.000 1.058 76 V CA 0.045 62.071 62.300 -0.457 0.000 0.897 76 V CB 0.263 31.741 31.823 -0.575 0.000 1.052 76 V HN 0.713 nan 8.190 nan 0.000 0.480 77 L N 4.617 125.663 121.223 -0.295 0.000 2.493 77 L HA 0.488 4.824 4.340 -0.007 0.000 0.265 77 L C 1.140 178.027 176.870 0.029 0.000 0.954 77 L CA -0.317 54.494 54.840 -0.048 0.000 0.844 77 L CB 1.878 43.930 42.059 -0.011 0.000 1.302 77 L HN 0.687 nan 8.230 nan 0.000 0.405 78 H N 1.051 120.177 119.070 0.093 0.000 2.421 78 H HA -0.001 4.550 4.556 -0.007 0.000 0.298 78 H C -0.562 174.802 175.328 0.060 0.000 1.087 78 H CA 1.601 57.714 56.048 0.108 0.000 1.330 78 H CB 0.080 29.902 29.762 0.101 0.000 1.388 78 H HN 0.673 nan 8.280 nan 0.000 0.526 79 D N -1.132 118.942 120.400 -0.543 0.000 2.752 79 D HA 0.030 4.666 4.640 -0.007 0.000 0.313 79 D C 0.516 176.684 176.300 -0.221 0.000 1.225 79 D CA -0.450 53.339 54.000 -0.353 0.000 0.976 79 D CB -0.290 40.241 40.800 -0.449 0.000 1.443 79 D HN 0.447 nan 8.370 nan 0.000 0.515 80 H N -2.576 116.232 119.070 -0.438 0.000 2.543 80 H HA 0.276 4.828 4.556 -0.006 0.000 0.269 80 H C -0.469 174.512 175.328 -0.577 0.000 1.005 80 H CA -0.183 55.564 56.048 -0.501 0.000 1.146 80 H CB -0.425 28.909 29.762 -0.714 0.000 1.353 80 H HN 0.133 nan 8.280 nan 0.000 0.595 81 Y N 0.232 120.219 120.300 -0.521 0.000 2.457 81 Y HA 0.330 4.875 4.550 -0.007 0.000 0.333 81 Y C 0.699 176.441 175.900 -0.263 0.000 1.119 81 Y CA -1.147 56.650 58.100 -0.504 0.000 1.143 81 Y CB 1.684 39.794 38.460 -0.583 0.000 1.230 81 Y HN -0.000 nan 8.280 nan 0.000 0.469 82 L N 0.824 122.029 121.223 -0.029 0.000 2.664 82 L HA 0.082 4.418 4.340 -0.007 0.000 0.233 82 L C 0.689 177.490 176.870 -0.113 0.000 1.113 82 L CA 0.174 54.970 54.840 -0.073 0.000 0.896 82 L CB 0.110 42.077 42.059 -0.153 0.000 1.163 82 L HN 0.688 nan 8.230 nan 0.000 0.497 83 D N -0.934 119.411 120.400 -0.092 0.000 2.324 83 D HA -0.064 4.572 4.640 -0.007 0.000 0.235 83 D C 1.503 177.634 176.300 -0.283 0.000 1.095 83 D CA 0.202 54.123 54.000 -0.132 0.000 0.871 83 D CB 0.114 40.914 40.800 0.001 0.000 0.906 83 D HN 0.041 nan 8.370 nan 0.000 0.522 84 R N 0.150 120.384 120.500 -0.443 0.000 2.509 84 R HA 0.183 4.519 4.340 -0.007 0.000 0.297 84 R C 0.952 176.671 176.300 -0.968 0.000 0.951 84 R CA 0.304 55.843 56.100 -0.936 0.000 1.103 84 R CB 1.042 30.996 30.300 -0.577 0.000 1.283 84 R HN 0.281 nan 8.270 nan 0.000 0.534 85 V N -2.747 116.847 119.914 -0.533 0.000 3.415 85 V HA 0.355 4.471 4.120 -0.007 0.000 0.315 85 V C 0.051 175.826 176.094 -0.531 0.000 1.516 85 V CA 0.094 62.048 62.300 -0.577 0.000 1.122 85 V CB 0.497 31.924 31.823 -0.660 0.000 0.988 85 V HN 0.139 nan 8.190 nan 0.000 0.474 86 T N -2.686 111.764 114.554 -0.173 0.000 2.731 86 T HA 0.466 4.812 4.350 -0.007 0.000 0.300 86 T C -0.644 174.059 174.700 0.006 0.000 1.283 86 T CA 0.404 62.453 62.100 -0.086 0.000 1.005 86 T CB 1.896 70.725 68.868 -0.066 0.000 1.420 86 T HN 0.263 nan 8.240 nan 0.000 0.503 87 D N 0.572 120.958 120.400 -0.023 0.000 2.460 87 D HA 0.096 4.732 4.640 -0.007 0.000 0.229 87 D C 1.589 177.832 176.300 -0.095 0.000 1.170 87 D CA -0.399 53.568 54.000 -0.055 0.000 0.827 87 D CB 0.060 40.831 40.800 -0.050 0.000 0.973 87 D HN 0.302 nan 8.370 nan 0.000 0.496 88 V N 1.052 120.882 119.914 -0.140 0.000 2.324 88 V HA -0.310 3.806 4.120 -0.007 0.000 0.250 88 V C 2.360 178.266 176.094 -0.313 0.000 1.060 88 V CA 2.409 64.600 62.300 -0.181 0.000 1.042 88 V CB -0.553 31.048 31.823 -0.371 0.000 0.650 88 V HN 0.380 nan 8.190 nan 0.000 0.450 89 A N -0.795 121.718 122.820 -0.512 0.000 1.972 89 A HA -0.224 4.091 4.320 -0.007 0.000 0.219 89 A C 1.955 179.478 177.584 -0.102 0.000 1.169 89 A CA 2.009 53.784 52.037 -0.436 0.000 0.635 89 A CB -0.553 18.290 19.000 -0.262 0.000 0.810 89 A HN 0.669 nan 8.150 nan 0.000 0.446 90 D N -1.102 119.237 120.400 -0.103 0.000 2.183 90 D HA -0.015 4.621 4.640 -0.007 0.000 0.205 90 D C 2.152 178.392 176.300 -0.100 0.000 0.962 90 D CA 0.525 54.482 54.000 -0.073 0.000 0.849 90 D CB -0.217 40.533 40.800 -0.083 0.000 0.978 90 D HN 0.275 nan 8.370 nan 0.000 0.488 91 R N -0.265 120.143 120.500 -0.153 0.000 2.119 91 R HA 0.055 4.390 4.340 -0.007 0.000 0.222 91 R C 0.306 176.246 176.300 -0.600 0.000 1.088 91 R CA 0.527 56.401 56.100 -0.378 0.000 0.984 91 R CB 0.104 30.154 30.300 -0.418 0.000 0.884 91 R HN 0.188 nan 8.270 nan 0.000 0.447 92 F N 0.754 120.765 119.950 0.101 0.000 2.646 92 F HA 0.278 4.804 4.527 -0.002 0.000 0.336 92 F C -1.563 174.428 175.800 0.319 0.000 1.437 92 F CA -1.817 56.327 58.000 0.240 0.000 1.142 92 F CB 1.512 40.774 39.000 0.437 0.000 1.530 92 F HN -0.128 nan 8.300 nan 0.000 0.591 93 P HA -0.175 nan 4.420 nan 0.000 0.218 93 P C 0.339 177.834 177.300 0.324 0.000 1.146 93 P CA 1.578 64.866 63.100 0.313 0.000 0.813 93 P CB 0.423 32.220 31.700 0.161 0.000 0.778 94 D N -0.912 119.653 120.400 0.275 0.000 2.358 94 D HA 0.073 4.709 4.640 -0.007 0.000 0.224 94 D C 1.344 177.740 176.300 0.159 0.000 1.123 94 D CA 0.077 54.184 54.000 0.178 0.000 0.833 94 D CB 0.041 40.918 40.800 0.129 0.000 0.946 94 D HN 0.130 nan 8.370 nan 0.000 0.505 95 R N 0.260 120.921 120.500 0.267 0.000 2.432 95 R HA 0.327 4.663 4.340 -0.007 0.000 0.260 95 R C 0.560 176.850 176.300 -0.017 0.000 0.935 95 R CA -0.242 55.950 56.100 0.154 0.000 1.080 95 R CB 0.589 31.047 30.300 0.263 0.000 1.155 95 R HN 0.005 nan 8.270 nan 0.000 0.531 96 A N 1.435 124.061 122.820 -0.324 0.000 2.346 96 A HA 0.361 4.677 4.320 -0.007 0.000 0.252 96 A C 0.454 177.929 177.584 -0.182 0.000 1.089 96 A CA -0.208 51.456 52.037 -0.621 0.000 0.797 96 A CB 0.644 19.109 19.000 -0.891 0.000 1.047 96 A HN 0.140 nan 8.150 nan 0.000 0.494 97 R N -0.219 120.256 120.500 -0.042 0.000 2.541 97 R HA 0.222 4.557 4.340 -0.007 0.000 0.263 97 R C 0.687 176.994 176.300 0.011 0.000 1.112 97 R CA -0.928 55.187 56.100 0.025 0.000 1.170 97 R CB 0.289 30.653 30.300 0.106 0.000 1.167 97 R HN 0.615 nan 8.270 nan 0.000 0.582 98 K N 1.292 121.701 120.400 0.015 0.000 2.281 98 K HA -0.150 4.166 4.320 -0.007 0.000 0.203 98 K C 1.008 177.629 176.600 0.036 0.000 1.046 98 K CA 1.435 57.732 56.287 0.017 0.000 0.938 98 K CB -0.277 32.232 32.500 0.015 0.000 0.737 98 K HN 0.595 nan 8.250 nan 0.000 0.458 99 D N -1.008 119.437 120.400 0.075 0.000 2.349 99 D HA 0.019 4.655 4.640 -0.007 0.000 0.224 99 D C 1.132 177.465 176.300 0.054 0.000 1.029 99 D CA 0.789 54.841 54.000 0.086 0.000 0.879 99 D CB -0.031 40.861 40.800 0.152 0.000 0.906 99 D HN 0.208 nan 8.370 nan 0.000 0.528 100 G N 0.043 108.854 108.800 0.018 0.000 2.176 100 G HA2 -0.266 3.690 3.960 -0.007 0.000 0.253 100 G HA3 -0.266 3.690 3.960 -0.007 0.000 0.253 100 G C 0.220 175.087 174.900 -0.055 0.000 0.979 100 G CA -0.163 44.921 45.100 -0.026 0.000 0.641 100 G HN 0.343 nan 8.290 nan 0.000 0.530 101 R N -0.458 120.031 120.500 -0.018 0.000 2.536 101 R HA 0.624 4.960 4.340 -0.007 0.000 0.279 101 R C -0.741 175.518 176.300 -0.069 0.000 1.001 101 R CA -0.884 55.196 56.100 -0.033 0.000 1.027 101 R CB 0.431 30.660 30.300 -0.118 0.000 1.096 101 R HN 0.262 nan 8.270 nan 0.000 0.502 102 Y N 1.265 121.565 120.300 -0.000 0.000 2.369 102 Y HA 0.319 4.867 4.550 -0.004 0.000 0.337 102 Y C -0.285 175.639 175.900 0.041 0.000 0.961 102 Y CA -0.615 57.584 58.100 0.165 0.000 1.186 102 Y CB 0.976 39.525 38.460 0.148 0.000 1.139 102 Y HN 0.380 nan 8.280 nan 0.000 0.494 103 Y N 0.818 121.309 120.300 0.319 0.000 2.323 103 Y HA 0.410 4.956 4.550 -0.006 0.000 0.331 103 Y C 1.184 177.249 175.900 0.275 0.000 1.092 103 Y CA -0.618 57.568 58.100 0.144 0.000 1.150 103 Y CB 1.723 40.226 38.460 0.071 0.000 1.200 103 Y HN 0.790 nan 8.280 nan 0.000 0.472 104 A N 3.249 126.218 122.820 0.248 0.000 1.940 104 A HA -0.209 4.107 4.320 -0.007 0.000 0.219 104 A C 1.970 179.727 177.584 0.289 0.000 1.176 104 A CA 1.623 53.802 52.037 0.236 0.000 0.631 104 A CB -0.735 18.328 19.000 0.105 0.000 0.814 104 A HN 0.968 nan 8.150 nan 0.000 0.446 105 I N -0.546 120.175 120.570 0.251 0.000 2.850 105 I HA -0.183 3.983 4.170 -0.007 0.000 0.266 105 I C 0.647 176.821 176.117 0.095 0.000 1.257 105 I CA 1.215 62.609 61.300 0.157 0.000 1.465 105 I CB -0.077 37.991 38.000 0.114 0.000 1.091 105 I HN 0.203 nan 8.210 nan 0.000 0.467 106 D N -0.195 120.285 120.400 0.134 0.000 2.339 106 D HA 0.121 4.757 4.640 -0.007 0.000 0.217 106 D C -0.293 175.762 176.300 -0.408 0.000 1.050 106 D CA 0.511 54.430 54.000 -0.135 0.000 0.856 106 D CB 0.225 40.895 40.800 -0.215 0.000 0.922 106 D HN 0.139 nan 8.370 nan 0.000 0.518 107 F N 0.182 120.109 119.950 -0.038 0.000 2.546 107 F HA 0.258 4.782 4.527 -0.006 0.000 0.320 107 F C 1.039 176.805 175.800 -0.057 0.000 1.076 107 F CA -1.194 56.744 58.000 -0.102 0.000 0.928 107 F CB 1.361 40.268 39.000 -0.155 0.000 1.189 107 F HN -0.361 nan 8.300 nan 0.000 0.465 108 T N -0.288 114.333 114.554 0.113 0.000 2.828 108 T HA 0.185 4.531 4.350 -0.007 0.000 0.290 108 T C 0.968 175.728 174.700 0.100 0.000 1.019 108 T CA -0.687 61.463 62.100 0.083 0.000 1.031 108 T CB 0.953 69.858 68.868 0.061 0.000 1.001 108 T HN 0.620 nan 8.240 nan 0.000 0.531 109 L N 0.637 121.908 121.223 0.079 0.000 2.042 109 L HA -0.054 4.282 4.340 -0.007 0.000 0.210 109 L C 2.001 178.919 176.870 0.080 0.000 1.076 109 L CA 2.005 56.890 54.840 0.074 0.000 0.749 109 L CB -1.146 40.952 42.059 0.065 0.000 0.893 109 L HN 0.717 nan 8.230 nan 0.000 0.432 110 D N -0.277 120.173 120.400 0.084 0.000 2.149 110 D HA -0.195 4.441 4.640 -0.007 0.000 0.198 110 D C 2.112 178.488 176.300 0.126 0.000 0.990 110 D CA 1.517 55.574 54.000 0.094 0.000 0.839 110 D CB 0.014 40.868 40.800 0.089 0.000 0.948 110 D HN 0.572 nan 8.370 nan 0.000 0.460 111 E N 0.056 120.341 120.200 0.140 0.000 2.072 111 E HA -0.079 4.267 4.350 -0.007 0.000 0.191 111 E C 2.359 179.050 176.600 0.151 0.000 0.985 111 E CA 0.353 56.871 56.400 0.196 0.000 0.801 111 E CB 0.030 29.799 29.700 0.116 0.000 0.750 111 E HN 0.294 nan 8.360 nan 0.000 0.452 112 I N 1.218 121.835 120.570 0.078 0.000 2.286 112 I HA -0.268 3.898 4.170 -0.007 0.000 0.248 112 I C 2.120 178.280 176.117 0.072 0.000 1.115 112 I CA 1.170 62.488 61.300 0.029 0.000 1.392 112 I CB -0.127 37.886 38.000 0.022 0.000 1.065 112 I HN -0.000 nan 8.210 nan 0.000 0.418 113 K N 0.415 120.866 120.400 0.085 0.000 2.439 113 K HA -0.082 4.234 4.320 -0.007 0.000 0.197 113 K C 2.061 178.720 176.600 0.100 0.000 1.041 113 K CA 1.398 57.736 56.287 0.085 0.000 0.970 113 K CB -0.073 32.473 32.500 0.076 0.000 0.773 113 K HN 0.385 nan 8.250 nan 0.000 0.479 114 S N 0.307 116.084 115.700 0.129 0.000 2.527 114 S HA 0.064 4.530 4.470 -0.007 0.000 0.222 114 S C 0.847 175.519 174.600 0.119 0.000 0.985 114 S CA -0.223 58.054 58.200 0.129 0.000 0.921 114 S CB -0.207 63.097 63.200 0.173 0.000 0.772 114 S HN 0.065 nan 8.310 nan 0.000 0.529 115 L N 1.626 122.928 121.223 0.132 0.000 2.452 115 L HA 0.331 4.667 4.340 -0.007 0.000 0.267 115 L C 0.337 177.277 176.870 0.117 0.000 1.188 115 L CA -0.269 54.636 54.840 0.110 0.000 0.821 115 L CB 0.423 42.535 42.059 0.088 0.000 1.102 115 L HN 0.091 nan 8.230 nan 0.000 0.470 116 K N 2.275 122.735 120.400 0.100 0.000 2.253 116 K HA 0.286 4.602 4.320 -0.007 0.000 0.277 116 K C -0.710 175.996 176.600 0.177 0.000 1.053 116 K CA -0.395 55.975 56.287 0.138 0.000 0.892 116 K CB 1.032 33.587 32.500 0.092 0.000 1.102 116 K HN 0.231 nan 8.250 nan 0.000 0.469 117 F N 1.939 121.964 119.950 0.125 0.000 2.389 117 F HA 0.208 4.730 4.527 -0.008 0.000 0.337 117 F C 0.475 176.362 175.800 0.144 0.000 1.112 117 F CA 0.600 58.667 58.000 0.112 0.000 1.192 117 F CB 1.318 40.380 39.000 0.102 0.000 1.185 117 F HN 0.370 nan 8.300 nan 0.000 0.552 118 T N 3.483 117.744 114.554 -0.488 0.000 2.894 118 T HA 0.262 4.607 4.350 -0.007 0.000 0.309 118 T C -1.254 173.272 174.700 -0.291 0.000 1.208 118 T CA -0.757 61.242 62.100 -0.168 0.000 1.016 118 T CB 1.190 70.060 68.868 0.003 0.000 1.192 118 T HN 0.702 nan 8.240 nan 0.000 0.491 119 E N 1.611 121.783 120.200 -0.046 0.000 2.481 119 E HA 0.386 4.732 4.350 -0.007 0.000 0.263 119 E C 0.739 177.325 176.600 -0.024 0.000 0.992 119 E CA 0.613 57.009 56.400 -0.007 0.000 0.938 119 E CB 0.183 29.959 29.700 0.126 0.000 0.933 119 E HN 0.828 nan 8.360 nan 0.000 0.453 120 G N 3.304 112.051 108.800 -0.090 0.000 2.491 120 G HA2 0.380 4.336 3.960 -0.007 0.000 0.238 120 G HA3 0.380 4.336 3.960 -0.007 0.000 0.238 120 G C -0.728 174.136 174.900 -0.059 0.000 1.277 120 G CA 0.054 45.045 45.100 -0.181 0.000 0.851 120 G HN 0.505 nan 8.290 nan 0.000 0.573 121 F N -0.703 119.165 119.950 -0.136 0.000 2.626 121 F HA 0.662 5.188 4.527 -0.002 0.000 0.311 121 F C -0.822 174.903 175.800 -0.124 0.000 1.088 121 F CA -1.705 56.224 58.000 -0.119 0.000 0.949 121 F CB 1.631 40.568 39.000 -0.106 0.000 1.322 121 F HN 0.298 nan 8.300 nan 0.000 0.461 122 D N 1.562 122.004 120.400 0.070 0.000 2.340 122 D HA 0.487 5.123 4.640 -0.007 0.000 0.240 122 D C -0.909 175.472 176.300 0.135 0.000 1.001 122 D CA -0.157 53.836 54.000 -0.013 0.000 0.888 122 D CB 3.106 43.862 40.800 -0.074 0.000 1.310 122 D HN 0.421 nan 8.370 nan 0.000 0.474 123 I N 1.111 121.727 120.570 0.077 0.000 2.315 123 I HA 0.121 4.287 4.170 -0.007 0.000 0.291 123 I C 0.307 176.433 176.117 0.016 0.000 1.006 123 I CA 0.057 61.404 61.300 0.078 0.000 1.265 123 I CB 0.988 39.030 38.000 0.071 0.000 1.387 123 I HN 0.135 nan 8.210 nan 0.000 0.475 124 E N 6.213 126.417 120.200 0.007 0.000 2.235 124 E HA 0.309 4.655 4.350 -0.007 0.000 0.252 124 E C -0.794 175.799 176.600 -0.012 0.000 0.886 124 E CA -0.457 55.937 56.400 -0.011 0.000 0.767 124 E CB 0.518 30.208 29.700 -0.017 0.000 1.205 124 E HN 0.504 nan 8.360 nan 0.000 0.421 125 N N 3.106 121.799 118.700 -0.012 0.000 2.725 125 N HA -0.239 4.497 4.740 -0.007 0.000 0.251 125 N C 0.633 176.138 175.510 -0.009 0.000 1.031 125 N CA 1.272 54.316 53.050 -0.011 0.000 0.720 125 N CB -1.197 37.282 38.487 -0.014 0.000 0.930 125 N HN 0.996 nan 8.380 nan 0.000 0.543 126 G N -0.891 107.907 108.800 -0.004 0.000 2.220 126 G HA2 -0.389 3.567 3.960 -0.007 0.000 0.269 126 G HA3 -0.389 3.567 3.960 -0.007 0.000 0.269 126 G C 0.069 174.959 174.900 -0.016 0.000 0.977 126 G CA 1.174 46.272 45.100 -0.003 0.000 0.634 126 G HN 0.703 nan 8.290 nan 0.000 0.539 127 K N 0.808 121.195 120.400 -0.021 0.000 2.138 127 K HA 0.528 4.844 4.320 -0.007 0.000 0.263 127 K C 0.065 176.641 176.600 -0.040 0.000 0.965 127 K CA -0.849 55.413 56.287 -0.041 0.000 0.868 127 K CB 0.580 33.057 32.500 -0.038 0.000 1.083 127 K HN 0.106 nan 8.250 nan 0.000 0.443 128 K N 2.656 122.996 120.400 -0.101 0.000 2.312 128 K HA 0.225 4.541 4.320 -0.007 0.000 0.287 128 K C -0.937 175.623 176.600 -0.067 0.000 1.062 128 K CA -0.564 55.644 56.287 -0.132 0.000 0.934 128 K CB 1.445 33.648 32.500 -0.495 0.000 1.027 128 K HN 0.237 nan 8.250 nan 0.000 0.478 129 V N 3.877 123.810 119.914 0.032 0.000 2.407 129 V HA 0.103 4.218 4.120 -0.007 0.000 0.291 129 V C 0.025 176.154 176.094 0.058 0.000 1.018 129 V CA -0.895 61.414 62.300 0.017 0.000 0.842 129 V CB 1.340 33.160 31.823 -0.004 0.000 0.996 129 V HN 0.747 nan 8.190 nan 0.000 0.426 130 Q N 2.485 122.310 119.800 0.042 0.000 2.269 130 Q HA 0.000 4.336 4.340 -0.007 0.000 0.300 130 Q C 1.137 177.132 176.000 -0.008 0.000 1.070 130 Q CA 0.556 56.393 55.803 0.057 0.000 0.957 130 Q CB 0.931 29.697 28.738 0.046 0.000 1.131 130 Q HN 0.888 nan 8.270 nan 0.000 0.377 131 T N 3.892 118.413 114.554 -0.054 0.000 2.708 131 T HA -0.152 4.194 4.350 -0.007 0.000 0.266 131 T C -0.334 174.153 174.700 -0.355 0.000 1.037 131 T CA 1.408 63.358 62.100 -0.251 0.000 1.146 131 T CB -0.071 68.579 68.868 -0.365 0.000 0.865 131 T HN 0.508 nan 8.240 nan 0.000 0.435 132 Y N 0.850 121.147 120.300 -0.005 0.000 2.478 132 Y HA 0.342 4.887 4.550 -0.008 0.000 0.329 132 Y C -1.959 173.953 175.900 0.020 0.000 0.967 132 Y CA -2.950 55.157 58.100 0.011 0.000 1.255 132 Y CB 1.431 39.902 38.460 0.019 0.000 1.103 132 Y HN 0.056 nan 8.280 nan 0.000 0.497 133 P HA -0.157 nan 4.420 nan 0.000 0.216 133 P C 1.578 178.934 177.300 0.093 0.000 1.150 133 P CA 1.686 64.834 63.100 0.080 0.000 0.843 133 P CB 0.361 32.088 31.700 0.046 0.000 0.787 134 G N -1.275 107.600 108.800 0.127 0.000 2.744 134 G HA2 -0.065 3.891 3.960 -0.007 0.000 0.211 134 G HA3 -0.065 3.891 3.960 -0.007 0.000 0.211 134 G C 0.833 175.818 174.900 0.142 0.000 1.143 134 G CA -0.038 45.135 45.100 0.121 0.000 0.788 134 G HN 0.248 nan 8.290 nan 0.000 0.534 135 R N -1.258 119.330 120.500 0.146 0.000 2.517 135 R HA 0.377 4.713 4.340 -0.007 0.000 0.250 135 R C -0.395 175.993 176.300 0.146 0.000 1.213 135 R CA -1.028 55.158 56.100 0.142 0.000 1.146 135 R CB 0.385 30.745 30.300 0.099 0.000 1.279 135 R HN 0.124 nan 8.270 nan 0.000 0.597 136 F N 3.693 123.670 119.950 0.046 0.000 2.629 136 F HA 0.016 4.537 4.527 -0.010 0.000 0.377 136 F C -1.613 174.216 175.800 0.048 0.000 1.101 136 F CA -1.221 56.809 58.000 0.051 0.000 1.301 136 F CB 0.413 39.414 39.000 0.001 0.000 1.062 136 F HN 0.236 nan 8.300 nan 0.000 0.583 137 P HA -0.035 nan 4.420 nan 0.000 0.267 137 P C -0.540 176.777 177.300 0.028 0.000 1.209 137 P CA -0.095 62.879 63.100 -0.210 0.000 0.763 137 P CB 0.432 31.947 31.700 -0.309 0.000 0.816 138 M N 1.016 120.659 119.600 0.072 0.000 2.249 138 M HA 0.325 4.801 4.480 -0.007 0.000 0.340 138 M C 1.160 177.515 176.300 0.091 0.000 1.166 138 M CA 0.990 56.356 55.300 0.110 0.000 1.115 138 M CB -0.592 32.048 32.600 0.067 0.000 1.606 138 M HN 0.598 nan 8.290 nan 0.000 0.448 139 G N 1.363 110.244 108.800 0.134 0.000 2.212 139 G HA2 -0.214 3.742 3.960 -0.007 0.000 0.266 139 G HA3 -0.214 3.742 3.960 -0.007 0.000 0.266 139 G C 0.125 175.135 174.900 0.183 0.000 0.978 139 G CA 0.260 45.429 45.100 0.114 0.000 0.632 139 G HN 0.708 nan 8.290 nan 0.000 0.537 140 K N 0.663 121.232 120.400 0.283 0.000 2.126 140 K HA 0.650 4.966 4.320 -0.007 0.000 0.257 140 K C 1.084 177.970 176.600 0.477 0.000 1.007 140 K CA 0.368 56.839 56.287 0.306 0.000 0.928 140 K CB 1.167 33.781 32.500 0.190 0.000 1.013 140 K HN 0.753 nan 8.250 nan 0.000 0.473 141 S N 0.119 115.988 115.700 0.282 0.000 3.330 141 S HA -0.305 4.160 4.470 -0.007 0.000 0.630 141 S C -0.789 173.793 174.600 -0.030 0.000 2.776 141 S CA 1.383 59.651 58.200 0.112 0.000 3.494 141 S CB -0.727 62.548 63.200 0.124 0.000 0.291 141 S HN 0.865 nan 8.310 nan 0.000 1.451 142 D N 0.103 120.282 120.400 -0.368 0.000 2.736 142 D HA 0.653 5.289 4.640 -0.007 0.000 0.243 142 D C -1.335 174.623 176.300 -0.570 0.000 1.304 142 D CA -0.272 53.564 54.000 -0.273 0.000 0.934 142 D CB 0.508 41.211 40.800 -0.162 0.000 1.382 142 D HN 0.329 nan 8.370 nan 0.000 0.571 143 F N 2.159 122.155 119.950 0.077 0.000 2.588 143 F HA 0.672 5.195 4.527 -0.007 0.000 0.314 143 F C 0.420 176.292 175.800 0.121 0.000 1.069 143 F CA -0.904 57.141 58.000 0.075 0.000 0.931 143 F CB 1.778 40.855 39.000 0.129 0.000 1.260 143 F HN -0.006 nan 8.300 nan 0.000 0.465 144 R N 0.482 121.121 120.500 0.232 0.000 2.836 144 R HA 0.684 5.020 4.340 -0.007 0.000 0.269 144 R C -1.593 174.690 176.300 -0.029 0.000 1.010 144 R CA -1.103 55.080 56.100 0.137 0.000 0.930 144 R CB 2.010 32.362 30.300 0.087 0.000 1.218 144 R HN 0.403 nan 8.270 nan 0.000 0.473 145 V N 2.547 122.447 119.914 -0.023 0.000 2.509 145 V HA 0.274 4.390 4.120 -0.007 0.000 0.284 145 V C -0.046 175.976 176.094 -0.119 0.000 1.047 145 V CA -0.382 61.808 62.300 -0.183 0.000 0.952 145 V CB 0.940 32.731 31.823 -0.054 0.000 0.988 145 V HN 0.868 nan 8.190 nan 0.000 0.469 146 H N 0.734 119.739 119.070 -0.108 0.000 2.824 146 H HA 0.823 5.375 4.556 -0.008 0.000 0.345 146 H C 0.072 175.376 175.328 -0.040 0.000 1.252 146 H CA -0.555 55.454 56.048 -0.066 0.000 1.246 146 H CB 0.986 30.694 29.762 -0.090 0.000 1.908 146 H HN 0.594 nan 8.280 nan 0.000 0.601 147 T N -2.065 112.596 114.554 0.179 0.000 2.881 147 T HA 0.110 4.456 4.350 -0.007 0.000 0.278 147 T C 0.664 175.513 174.700 0.247 0.000 0.982 147 T CA -0.674 61.512 62.100 0.143 0.000 0.989 147 T CB 0.624 69.564 68.868 0.119 0.000 1.058 147 T HN 0.513 nan 8.240 nan 0.000 0.529 148 F N 1.411 121.364 119.950 0.005 0.000 2.134 148 F HA 0.044 4.567 4.527 -0.007 0.000 0.299 148 F C 2.106 177.871 175.800 -0.059 0.000 1.097 148 F CA 1.456 59.444 58.000 -0.019 0.000 1.264 148 F CB -0.971 38.007 39.000 -0.037 0.000 1.001 148 F HN 0.752 nan 8.300 nan 0.000 0.479 149 E N 0.377 120.539 120.200 -0.064 0.000 2.085 149 E HA -0.220 4.126 4.350 -0.007 0.000 0.194 149 E C 2.115 178.575 176.600 -0.232 0.000 0.994 149 E CA 1.849 58.077 56.400 -0.286 0.000 0.801 149 E CB -0.353 29.346 29.700 -0.001 0.000 0.743 149 E HN 0.527 nan 8.360 nan 0.000 0.453 150 E N 0.271 120.445 120.200 -0.042 0.000 2.110 150 E HA -0.236 4.110 4.350 -0.007 0.000 0.193 150 E C 2.055 178.607 176.600 -0.080 0.000 0.988 150 E CA 1.158 57.540 56.400 -0.030 0.000 0.804 150 E CB -0.016 29.699 29.700 0.025 0.000 0.745 150 E HN 0.296 nan 8.360 nan 0.000 0.458 151 E N 0.344 120.515 120.200 -0.049 0.000 2.107 151 E HA -0.159 4.187 4.350 -0.007 0.000 0.191 151 E C 1.936 178.532 176.600 -0.008 0.000 0.982 151 E CA 0.560 56.934 56.400 -0.043 0.000 0.809 151 E CB 0.190 29.975 29.700 0.142 0.000 0.756 151 E HN 0.107 nan 8.360 nan 0.000 0.459 152 I N 1.740 122.176 120.570 -0.222 0.000 2.226 152 I HA -0.220 3.946 4.170 -0.007 0.000 0.245 152 I C 2.066 178.080 176.117 -0.171 0.000 1.100 152 I CA 1.434 62.556 61.300 -0.297 0.000 1.374 152 I CB -1.150 36.396 38.000 -0.758 0.000 1.057 152 I HN 0.229 nan 8.210 nan 0.000 0.413 153 E N -0.020 120.059 120.200 -0.202 0.000 2.153 153 E HA -0.247 4.099 4.350 -0.007 0.000 0.194 153 E C 2.143 178.753 176.600 0.016 0.000 0.988 153 E CA 1.036 57.407 56.400 -0.048 0.000 0.811 153 E CB -0.241 29.452 29.700 -0.012 0.000 0.746 153 E HN 0.406 nan 8.360 nan 0.000 0.466 154 F N 1.051 120.934 119.950 -0.112 0.000 2.102 154 F HA -0.215 4.308 4.527 -0.006 0.000 0.298 154 F C 2.101 177.859 175.800 -0.070 0.000 1.105 154 F CA 1.130 59.066 58.000 -0.106 0.000 1.239 154 F CB -0.212 38.699 39.000 -0.149 0.000 0.991 154 F HN -0.215 nan 8.300 nan 0.000 0.474 155 V N 0.523 120.512 119.914 0.125 0.000 2.307 155 V HA -0.312 3.804 4.120 -0.007 0.000 0.245 155 V C 2.275 178.402 176.094 0.056 0.000 1.045 155 V CA 2.298 64.668 62.300 0.117 0.000 1.024 155 V CB -0.876 31.087 31.823 0.234 0.000 0.651 155 V HN 0.400 nan 8.190 nan 0.000 0.449 156 Q N 0.039 119.874 119.800 0.059 0.000 2.167 156 Q HA -0.093 4.243 4.340 -0.007 0.000 0.202 156 Q C 2.386 178.396 176.000 0.016 0.000 0.970 156 Q CA 1.458 57.301 55.803 0.066 0.000 0.855 156 Q CB -0.505 28.286 28.738 0.088 0.000 0.911 156 Q HN 0.722 nan 8.270 nan 0.000 0.438 157 G N 1.017 109.784 108.800 -0.055 0.000 2.418 157 G HA2 -0.224 3.732 3.960 -0.007 0.000 0.217 157 G HA3 -0.224 3.732 3.960 -0.007 0.000 0.217 157 G C 1.383 176.207 174.900 -0.127 0.000 1.158 157 G CA 0.464 45.514 45.100 -0.083 0.000 0.771 157 G HN 0.180 nan 8.290 nan 0.000 0.545 158 L N 0.311 121.348 121.223 -0.310 0.000 2.156 158 L HA -0.011 4.325 4.340 -0.007 0.000 0.208 158 L C 2.602 179.388 176.870 -0.140 0.000 1.095 158 L CA 0.490 55.065 54.840 -0.442 0.000 0.770 158 L CB -0.278 41.134 42.059 -1.077 0.000 0.914 158 L HN 0.118 nan 8.230 nan 0.000 0.439 159 N N -0.753 117.972 118.700 0.041 0.000 2.223 159 N HA -0.228 4.508 4.740 -0.007 0.000 0.185 159 N C 1.732 177.278 175.510 0.060 0.000 1.016 159 N CA 1.224 54.353 53.050 0.132 0.000 0.863 159 N CB -0.309 38.253 38.487 0.125 0.000 0.983 159 N HN 0.451 nan 8.380 nan 0.000 0.429 160 H N 0.625 119.677 119.070 -0.029 0.000 2.307 160 H HA 0.010 4.562 4.556 -0.007 0.000 0.303 160 H C 2.093 177.395 175.328 -0.045 0.000 1.073 160 H CA 2.334 58.361 56.048 -0.035 0.000 1.338 160 H CB -0.285 29.451 29.762 -0.044 0.000 1.389 160 H HN 0.184 nan 8.280 nan 0.000 0.503 161 S N -1.048 114.555 115.700 -0.162 0.000 2.423 161 S HA -0.141 4.325 4.470 -0.007 0.000 0.231 161 S C 2.065 176.558 174.600 -0.178 0.000 1.014 161 S CA 1.371 59.443 58.200 -0.213 0.000 0.965 161 S CB -0.727 62.413 63.200 -0.101 0.000 0.785 161 S HN 0.700 nan 8.310 nan 0.000 0.495 162 T N -3.791 110.696 114.554 -0.113 0.000 3.022 162 T HA 0.526 4.872 4.350 -0.007 0.000 0.250 162 T C 1.670 176.353 174.700 -0.028 0.000 1.060 162 T CA 0.780 62.856 62.100 -0.041 0.000 1.013 162 T CB -0.042 68.868 68.868 0.070 0.000 0.982 162 T HN 1.168 nan 8.240 nan 0.000 0.508 163 G N 1.500 110.270 108.800 -0.051 0.000 2.199 163 G HA2 -0.260 3.696 3.960 -0.007 0.000 0.254 163 G HA3 -0.260 3.696 3.960 -0.007 0.000 0.254 163 G C 0.111 175.011 174.900 -0.001 0.000 0.982 163 G CA 0.377 45.453 45.100 -0.040 0.000 0.632 163 G HN 0.690 nan 8.290 nan 0.000 0.529 164 K N -0.206 120.219 120.400 0.041 0.000 2.117 164 K HA 0.511 4.827 4.320 -0.007 0.000 0.240 164 K C 0.075 176.685 176.600 0.016 0.000 1.031 164 K CA -0.295 56.004 56.287 0.020 0.000 0.909 164 K CB 0.379 32.884 32.500 0.008 0.000 1.097 164 K HN 0.106 nan 8.250 nan 0.000 0.492 165 N N 1.382 120.056 118.700 -0.045 0.000 2.790 165 N HA 0.224 4.959 4.740 -0.007 0.000 0.256 165 N C -1.755 173.682 175.510 -0.122 0.000 1.409 165 N CA -0.339 52.686 53.050 -0.042 0.000 0.799 165 N CB 0.107 38.573 38.487 -0.036 0.000 1.170 165 N HN 0.330 nan 8.380 nan 0.000 0.507 166 I N 0.840 121.322 120.570 -0.147 0.000 2.428 166 I HA 0.458 4.624 4.170 -0.007 0.000 0.289 166 I C 1.464 177.472 176.117 -0.183 0.000 1.019 166 I CA -0.323 60.817 61.300 -0.267 0.000 1.351 166 I CB 1.412 39.134 38.000 -0.462 0.000 1.412 166 I HN 0.353 nan 8.210 nan 0.000 0.513 167 G N 5.700 114.238 108.800 -0.437 0.000 2.522 167 G HA2 0.717 4.673 3.960 -0.007 0.000 0.304 167 G HA3 0.717 4.673 3.960 -0.007 0.000 0.304 167 G C -0.423 174.494 174.900 0.029 0.000 1.210 167 G CA -0.637 44.263 45.100 -0.334 0.000 0.960 167 G HN 0.708 nan 8.290 nan 0.000 0.497 168 I N -3.107 117.584 120.570 0.203 0.000 2.750 168 I HA 0.667 4.833 4.170 -0.007 0.000 0.308 168 I C -1.352 175.026 176.117 0.435 0.000 1.016 168 I CA -1.285 60.175 61.300 0.267 0.000 1.098 168 I CB 2.550 40.579 38.000 0.048 0.000 1.279 168 I HN 0.479 nan 8.210 nan 0.000 0.454 169 Y N 4.180 124.653 120.300 0.289 0.000 2.497 169 Y HA 0.391 4.937 4.550 -0.007 0.000 0.333 169 Y C -2.618 173.407 175.900 0.208 0.000 1.046 169 Y CA -2.082 56.181 58.100 0.272 0.000 1.160 169 Y CB 1.371 39.983 38.460 0.253 0.000 1.123 169 Y HN 0.437 nan 8.280 nan 0.000 0.638 170 P HA 0.037 nan 4.420 nan 0.000 0.276 170 P C -0.737 176.617 177.300 0.089 0.000 1.230 170 P CA 0.211 63.363 63.100 0.087 0.000 0.776 170 P CB 1.674 33.336 31.700 -0.064 0.000 0.888 171 E N 3.276 123.493 120.200 0.028 0.000 2.171 171 E HA 0.365 4.711 4.350 -0.007 0.000 0.271 171 E C -0.616 175.946 176.600 -0.064 0.000 0.916 171 E CA -0.951 55.468 56.400 0.032 0.000 0.774 171 E CB 0.989 30.725 29.700 0.061 0.000 1.128 171 E HN 0.387 nan 8.360 nan 0.000 0.403 172 I N 5.036 125.577 120.570 -0.049 0.000 2.322 172 I HA 0.123 4.289 4.170 -0.007 0.000 0.292 172 I C 0.138 176.230 176.117 -0.042 0.000 1.060 172 I CA -0.425 60.813 61.300 -0.104 0.000 1.309 172 I CB 0.457 38.407 38.000 -0.083 0.000 1.415 172 I HN 0.194 nan 8.210 nan 0.000 0.492 173 K N 5.510 125.864 120.400 -0.075 0.000 2.205 173 K HA 0.400 4.716 4.320 -0.007 0.000 0.279 173 K C 0.446 177.003 176.600 -0.071 0.000 1.027 173 K CA -0.342 55.940 56.287 -0.009 0.000 0.932 173 K CB 1.321 33.813 32.500 -0.013 0.000 1.032 173 K HN 0.754 nan 8.250 nan 0.000 0.466 174 A N 4.379 127.139 122.820 -0.100 0.000 2.364 174 A HA -0.131 4.185 4.320 -0.007 0.000 0.288 174 A C -1.051 176.219 177.584 -0.523 0.000 1.433 174 A CA 0.351 52.058 52.037 -0.551 0.000 0.757 174 A CB -1.294 17.037 19.000 -1.115 0.000 1.098 174 A HN 0.577 nan 8.150 nan 0.000 0.380 175 P HA -0.192 nan 4.420 nan 0.000 0.220 175 P C 1.781 179.024 177.300 -0.096 0.000 1.148 175 P CA 1.677 64.706 63.100 -0.119 0.000 0.803 175 P CB -0.419 31.283 31.700 0.003 0.000 0.782 176 W N -0.459 120.913 121.300 0.121 0.000 2.358 176 W HA -0.148 4.508 4.660 -0.007 0.000 0.303 176 W C 1.916 178.263 176.519 -0.286 0.000 1.208 176 W CA 0.168 57.528 57.345 0.025 0.000 1.274 176 W CB -2.117 27.352 29.460 0.016 0.000 1.138 176 W HN -0.141 nan 8.180 nan 0.000 0.515 177 F N 2.395 121.624 119.950 -1.202 0.000 2.146 177 F HA -0.134 4.389 4.527 -0.007 0.000 0.298 177 F C 2.535 177.919 175.800 -0.693 0.000 1.096 177 F CA 2.273 59.616 58.000 -1.094 0.000 1.275 177 F CB -0.865 37.109 39.000 -1.710 0.000 1.008 177 F HN -0.218 nan 8.300 nan 0.000 0.480 178 H N -1.337 117.397 119.070 -0.560 0.000 2.353 178 H HA -0.145 4.407 4.556 -0.007 0.000 0.300 178 H C 2.268 177.365 175.328 -0.385 0.000 1.090 178 H CA 2.120 57.885 56.048 -0.471 0.000 1.327 178 H CB -0.462 29.073 29.762 -0.377 0.000 1.383 178 H HN 0.268 nan 8.280 nan 0.000 0.508 179 H N 0.730 119.750 119.070 -0.084 0.000 2.352 179 H HA -0.113 4.439 4.556 -0.006 0.000 0.299 179 H C 2.055 177.347 175.328 -0.060 0.000 1.097 179 H CA 1.477 57.534 56.048 0.015 0.000 1.311 179 H CB -0.153 29.740 29.762 0.218 0.000 1.377 179 H HN 0.541 nan 8.280 nan 0.000 0.504 180 Q N 0.237 119.965 119.800 -0.121 0.000 2.181 180 Q HA -0.118 4.218 4.340 -0.007 0.000 0.205 180 Q C 1.422 177.255 176.000 -0.280 0.000 0.980 180 Q CA 0.960 56.634 55.803 -0.215 0.000 0.862 180 Q CB 0.187 28.637 28.738 -0.480 0.000 0.905 180 Q HN 0.451 nan 8.270 nan 0.000 0.429 181 E N -0.880 119.051 120.200 -0.447 0.000 2.465 181 E HA 0.073 4.419 4.350 -0.007 0.000 0.191 181 E C 0.698 177.170 176.600 -0.214 0.000 1.053 181 E CA 0.538 56.686 56.400 -0.421 0.000 0.869 181 E CB 0.866 30.153 29.700 -0.690 0.000 0.977 181 E HN 0.471 nan 8.360 nan 0.000 0.483 182 G N 1.956 110.688 108.800 -0.113 0.000 2.137 182 G HA2 -0.275 3.681 3.960 -0.007 0.000 0.237 182 G HA3 -0.275 3.681 3.960 -0.007 0.000 0.237 182 G C 0.041 174.931 174.900 -0.017 0.000 1.002 182 G CA 0.248 45.329 45.100 -0.033 0.000 0.702 182 G HN 0.179 nan 8.290 nan 0.000 0.515 183 K N -0.171 120.209 120.400 -0.033 0.000 2.375 183 K HA 0.468 4.783 4.320 -0.007 0.000 0.249 183 K C -1.521 175.043 176.600 -0.061 0.000 0.942 183 K CA -1.005 55.268 56.287 -0.023 0.000 0.806 183 K CB 1.876 34.373 32.500 -0.005 0.000 1.227 183 K HN 0.013 nan 8.250 nan 0.000 0.430 184 D N 3.466 123.837 120.400 -0.049 0.000 2.493 184 D HA 0.134 4.769 4.640 -0.007 0.000 0.235 184 D C 0.489 176.711 176.300 -0.131 0.000 1.117 184 D CA -0.265 53.688 54.000 -0.079 0.000 0.930 184 D CB 0.481 41.306 40.800 0.042 0.000 1.010 184 D HN 0.572 nan 8.370 nan 0.000 0.514 185 I N 2.422 122.833 120.570 -0.265 0.000 2.394 185 I HA -0.171 3.994 4.170 -0.007 0.000 0.251 185 I C 1.859 177.866 176.117 -0.184 0.000 1.136 185 I CA 0.989 62.105 61.300 -0.307 0.000 1.425 185 I CB 0.354 37.939 38.000 -0.692 0.000 1.079 185 I HN 0.348 nan 8.210 nan 0.000 0.425 186 A N 0.776 123.519 122.820 -0.130 0.000 1.902 186 A HA -0.140 4.176 4.320 -0.007 0.000 0.217 186 A C 2.474 180.058 177.584 -0.001 0.000 1.181 186 A CA 1.675 53.686 52.037 -0.043 0.000 0.623 186 A CB -1.005 18.005 19.000 0.016 0.000 0.818 186 A HN 0.547 nan 8.150 nan 0.000 0.443 187 A N -0.146 122.680 122.820 0.010 0.000 1.902 187 A HA -0.139 4.177 4.320 -0.007 0.000 0.217 187 A C 2.073 179.679 177.584 0.036 0.000 1.181 187 A CA 2.335 54.393 52.037 0.034 0.000 0.623 187 A CB -0.425 18.600 19.000 0.040 0.000 0.818 187 A HN 0.444 nan 8.150 nan 0.000 0.443 188 K N -0.225 120.183 120.400 0.014 0.000 2.063 188 K HA -0.103 4.213 4.320 -0.007 0.000 0.208 188 K C 1.952 178.599 176.600 0.078 0.000 1.048 188 K CA 2.382 58.690 56.287 0.034 0.000 0.928 188 K CB -0.973 31.527 32.500 0.000 0.000 0.713 188 K HN 0.409 nan 8.250 nan 0.000 0.442 189 T N 1.289 115.870 114.554 0.045 0.000 2.708 189 T HA -0.093 4.253 4.350 -0.007 0.000 0.266 189 T C 1.720 176.528 174.700 0.180 0.000 1.037 189 T CA 1.613 63.775 62.100 0.102 0.000 1.146 189 T CB -0.234 68.618 68.868 -0.027 0.000 0.865 189 T HN 0.134 nan 8.240 nan 0.000 0.435 190 L N 0.594 121.887 121.223 0.116 0.000 2.083 190 L HA -0.105 4.231 4.340 -0.007 0.000 0.209 190 L C 2.695 179.647 176.870 0.135 0.000 1.083 190 L CA 1.379 56.294 54.840 0.125 0.000 0.752 190 L CB -0.584 41.527 42.059 0.088 0.000 0.899 190 L HN 0.345 nan 8.230 nan 0.000 0.433 191 E N -0.379 119.892 120.200 0.118 0.000 2.077 191 E HA -0.191 4.155 4.350 -0.007 0.000 0.193 191 E C 2.270 178.954 176.600 0.141 0.000 0.989 191 E CA 1.313 57.776 56.400 0.106 0.000 0.800 191 E CB -0.063 29.688 29.700 0.084 0.000 0.746 191 E HN 0.255 nan 8.360 nan 0.000 0.452 192 V N 1.302 121.335 119.914 0.199 0.000 2.358 192 V HA -0.227 3.889 4.120 -0.007 0.000 0.246 192 V C 2.271 178.533 176.094 0.281 0.000 1.047 192 V CA 1.301 63.750 62.300 0.249 0.000 1.035 192 V CB -0.382 31.612 31.823 0.285 0.000 0.658 192 V HN 0.259 nan 8.190 nan 0.000 0.452 193 L N -0.119 121.269 121.223 0.275 0.000 2.012 193 L HA -0.241 4.095 4.340 -0.007 0.000 0.210 193 L C 2.609 179.667 176.870 0.313 0.000 1.073 193 L CA 2.092 57.115 54.840 0.306 0.000 0.748 193 L CB -0.591 41.630 42.059 0.270 0.000 0.891 193 L HN 0.307 nan 8.230 nan 0.000 0.431 194 K N 0.711 121.229 120.400 0.196 0.000 2.032 194 K HA -0.268 4.048 4.320 -0.007 0.000 0.209 194 K C 2.239 178.875 176.600 0.060 0.000 1.048 194 K CA 1.711 58.068 56.287 0.116 0.000 0.927 194 K CB -0.061 32.486 32.500 0.078 0.000 0.712 194 K HN 0.089 nan 8.250 nan 0.000 0.441 195 K N -0.365 120.060 120.400 0.042 0.000 2.152 195 K HA -0.188 4.128 4.320 -0.007 0.000 0.206 195 K C 0.931 177.356 176.600 -0.293 0.000 1.048 195 K CA 1.563 57.773 56.287 -0.127 0.000 0.933 195 K CB -0.081 32.326 32.500 -0.155 0.000 0.721 195 K HN 0.250 nan 8.250 nan 0.000 0.447 196 Y N -0.373 119.946 120.300 0.033 0.000 2.532 196 Y HA 0.215 4.761 4.550 -0.006 0.000 0.283 196 Y C 1.173 176.983 175.900 -0.151 0.000 1.181 196 Y CA 0.374 58.480 58.100 0.010 0.000 1.256 196 Y CB 0.951 39.479 38.460 0.114 0.000 1.112 196 Y HN 0.358 nan 8.280 nan 0.000 0.521 197 G N -0.898 107.858 108.800 -0.072 0.000 2.157 197 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.248 197 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.248 197 G C -0.436 174.274 174.900 -0.316 0.000 0.979 197 G CA -0.463 44.504 45.100 -0.221 0.000 0.650 197 G HN 0.336 nan 8.290 nan 0.000 0.529 198 Y N 1.461 121.796 120.300 0.058 0.000 2.504 198 Y HA 0.505 5.051 4.550 -0.007 0.000 0.339 198 Y C 1.485 177.411 175.900 0.043 0.000 0.974 198 Y CA 0.222 58.352 58.100 0.051 0.000 1.232 198 Y CB 1.417 39.920 38.460 0.072 0.000 1.108 198 Y HN 0.276 nan 8.280 nan 0.000 0.509 199 T N -1.883 112.738 114.554 0.113 0.000 3.080 199 T HA 0.455 4.801 4.350 -0.007 0.000 0.280 199 T C 0.589 175.325 174.700 0.059 0.000 0.926 199 T CA 0.172 62.322 62.100 0.083 0.000 0.883 199 T CB 0.182 69.078 68.868 0.046 0.000 1.194 199 T HN 0.623 nan 8.240 nan 0.000 0.541 200 G N 0.448 109.279 108.800 0.051 0.000 2.798 200 G HA2 0.524 4.480 3.960 -0.007 0.000 0.286 200 G HA3 0.524 4.480 3.960 -0.007 0.000 0.286 200 G C -0.068 174.843 174.900 0.019 0.000 1.389 200 G CA -0.882 44.237 45.100 0.031 0.000 0.894 200 G HN 0.052 nan 8.290 nan 0.000 0.488 201 K N -0.622 119.780 120.400 0.004 0.000 2.439 201 K HA 0.001 4.317 4.320 -0.007 0.000 0.197 201 K C 0.842 177.428 176.600 -0.023 0.000 1.041 201 K CA 0.680 56.954 56.287 -0.022 0.000 0.970 201 K CB 0.254 32.749 32.500 -0.009 0.000 0.773 201 K HN 0.272 nan 8.250 nan 0.000 0.479 202 D N 0.854 121.253 120.400 -0.002 0.000 2.347 202 D HA -0.015 4.621 4.640 -0.007 0.000 0.213 202 D C 0.011 176.317 176.300 0.011 0.000 0.985 202 D CA 0.679 54.681 54.000 0.004 0.000 0.879 202 D CB 0.147 40.949 40.800 0.004 0.000 0.919 202 D HN 0.105 nan 8.370 nan 0.000 0.526 203 D N 0.594 121.009 120.400 0.025 0.000 2.283 203 D HA 0.080 4.716 4.640 -0.007 0.000 0.248 203 D C 0.597 176.964 176.300 0.112 0.000 1.072 203 D CA -0.145 53.896 54.000 0.069 0.000 0.929 203 D CB 1.154 42.020 40.800 0.110 0.000 1.182 203 D HN -0.210 nan 8.370 nan 0.000 0.433 204 K N 1.188 121.695 120.400 0.179 0.000 2.278 204 K HA 0.241 4.557 4.320 -0.007 0.000 0.237 204 K C -0.684 176.083 176.600 0.279 0.000 1.229 204 K CA -0.120 56.280 56.287 0.187 0.000 1.155 204 K CB 0.094 32.631 32.500 0.062 0.000 1.590 204 K HN 0.132 nan 8.250 nan 0.000 0.290 205 V N 2.341 122.340 119.914 0.142 0.000 2.969 205 V HA 0.399 4.515 4.120 -0.007 0.000 0.304 205 V C -2.087 173.820 176.094 -0.311 0.000 1.192 205 V CA -0.867 61.446 62.300 0.021 0.000 0.962 205 V CB 1.785 33.589 31.823 -0.032 0.000 1.045 205 V HN 0.422 nan 8.190 nan 0.000 0.428 206 Y N 5.513 125.621 120.300 -0.319 0.000 2.376 206 Y HA 0.721 5.267 4.550 -0.007 0.000 0.340 206 Y C -0.332 175.320 175.900 -0.414 0.000 0.965 206 Y CA -0.686 57.087 58.100 -0.546 0.000 1.078 206 Y CB 2.138 39.824 38.460 -1.291 0.000 1.193 206 Y HN 0.628 nan 8.280 nan 0.000 0.452 207 L N 5.567 126.766 121.223 -0.040 0.000 2.280 207 L HA 0.484 4.820 4.340 -0.007 0.000 0.287 207 L C -0.665 176.253 176.870 0.081 0.000 1.023 207 L CA -0.473 54.383 54.840 0.028 0.000 0.819 207 L CB 0.929 43.015 42.059 0.045 0.000 1.212 207 L HN 0.732 nan 8.230 nan 0.000 0.420 208 Q N 4.273 124.155 119.800 0.137 0.000 2.306 208 Q HA 0.754 5.090 4.340 -0.007 0.000 0.265 208 Q C -1.127 174.922 176.000 0.082 0.000 1.022 208 Q CA -0.828 55.071 55.803 0.161 0.000 0.853 208 Q CB 2.272 31.206 28.738 0.327 0.000 1.327 208 Q HN 0.655 nan 8.270 nan 0.000 0.449 209 C N 1.746 121.070 119.300 0.041 0.000 3.181 209 C HA 0.422 4.878 4.460 -0.007 0.000 0.362 209 C C -0.195 174.833 174.990 0.063 0.000 1.125 209 C CA -0.542 58.517 59.018 0.068 0.000 1.265 209 C CB 0.745 28.553 27.740 0.113 0.000 1.632 209 C HN 1.036 nan 8.230 nan 0.000 0.525 210 F N 1.074 121.120 119.950 0.160 0.000 2.367 210 F HA 0.138 4.661 4.527 -0.007 0.000 0.298 210 F C 1.566 177.500 175.800 0.223 0.000 1.094 210 F CA 1.038 59.166 58.000 0.214 0.000 1.409 210 F CB 0.021 39.167 39.000 0.242 0.000 1.064 210 F HN 0.592 nan 8.300 nan 0.000 0.528 211 D N 0.583 121.194 120.400 0.351 0.000 2.359 211 D HA 0.163 4.799 4.640 -0.007 0.000 0.250 211 D C 1.188 177.523 176.300 0.058 0.000 1.264 211 D CA 0.324 54.432 54.000 0.180 0.000 0.911 211 D CB 1.200 42.167 40.800 0.277 0.000 1.056 211 D HN 0.198 nan 8.370 nan 0.000 0.499 212 A N 4.419 127.178 122.820 -0.101 0.000 1.902 212 A HA -0.191 4.125 4.320 -0.007 0.000 0.217 212 A C 1.797 179.272 177.584 -0.180 0.000 1.181 212 A CA 1.178 53.161 52.037 -0.091 0.000 0.623 212 A CB -0.067 18.910 19.000 -0.038 0.000 0.818 212 A HN 0.549 nan 8.150 nan 0.000 0.443 213 D N -0.768 119.559 120.400 -0.123 0.000 2.144 213 D HA -0.135 4.501 4.640 -0.007 0.000 0.199 213 D C 1.905 178.190 176.300 -0.026 0.000 0.984 213 D CA 1.606 55.560 54.000 -0.075 0.000 0.834 213 D CB -0.183 40.615 40.800 -0.003 0.000 0.955 213 D HN 0.524 nan 8.370 nan 0.000 0.465 214 E N 0.643 120.876 120.200 0.054 0.000 2.106 214 E HA -0.050 4.296 4.350 -0.007 0.000 0.192 214 E C 2.287 178.918 176.600 0.053 0.000 0.984 214 E CA 0.409 56.870 56.400 0.102 0.000 0.806 214 E CB -0.271 29.527 29.700 0.164 0.000 0.750 214 E HN 0.232 nan 8.360 nan 0.000 0.458 215 L N 0.104 121.344 121.223 0.028 0.000 2.083 215 L HA -0.176 4.160 4.340 -0.007 0.000 0.209 215 L C 2.335 179.198 176.870 -0.011 0.000 1.083 215 L CA 1.314 56.188 54.840 0.058 0.000 0.752 215 L CB -0.279 41.879 42.059 0.165 0.000 0.899 215 L HN 0.093 nan 8.230 nan 0.000 0.433 216 K N -0.290 119.992 120.400 -0.197 0.000 2.057 216 K HA -0.215 4.101 4.320 -0.007 0.000 0.207 216 K C 2.217 178.788 176.600 -0.048 0.000 1.049 216 K CA 1.256 57.426 56.287 -0.195 0.000 0.931 216 K CB -0.156 32.158 32.500 -0.309 0.000 0.714 216 K HN 0.179 nan 8.250 nan 0.000 0.440 217 R N 1.283 121.768 120.500 -0.025 0.000 2.081 217 R HA -0.106 4.230 4.340 -0.007 0.000 0.235 217 R C 2.135 178.458 176.300 0.038 0.000 1.131 217 R CA 1.310 57.418 56.100 0.014 0.000 0.960 217 R CB -0.239 30.084 30.300 0.038 0.000 0.856 217 R HN 0.115 nan 8.270 nan 0.000 0.436 218 I N 1.000 121.601 120.570 0.051 0.000 2.179 218 I HA -0.297 3.869 4.170 -0.007 0.000 0.242 218 I C 2.689 178.845 176.117 0.064 0.000 1.088 218 I CA 1.555 62.893 61.300 0.063 0.000 1.357 218 I CB -0.289 37.755 38.000 0.074 0.000 1.051 218 I HN 0.269 nan 8.210 nan 0.000 0.409 219 K N 1.099 121.544 120.400 0.074 0.000 2.057 219 K HA -0.150 4.166 4.320 -0.007 0.000 0.206 219 K C 1.556 178.193 176.600 0.063 0.000 1.050 219 K CA 1.917 58.255 56.287 0.084 0.000 0.935 219 K CB -0.061 32.516 32.500 0.128 0.000 0.715 219 K HN 0.405 nan 8.250 nan 0.000 0.439 220 N N -0.663 118.066 118.700 0.048 0.000 2.392 220 N HA -0.017 4.719 4.740 -0.007 0.000 0.177 220 N C 0.822 176.349 175.510 0.028 0.000 1.066 220 N CA 0.383 53.454 53.050 0.036 0.000 0.895 220 N CB 0.547 39.048 38.487 0.024 0.000 0.988 220 N HN 0.264 nan 8.380 nan 0.000 0.457 221 E N 0.096 120.314 120.200 0.030 0.000 2.629 221 E HA 0.165 4.511 4.350 -0.007 0.000 0.197 221 E C 1.525 178.145 176.600 0.034 0.000 0.955 221 E CA -0.068 56.348 56.400 0.027 0.000 1.191 221 E CB 0.205 29.919 29.700 0.023 0.000 1.175 221 E HN 0.055 nan 8.360 nan 0.000 0.501 222 L N 1.643 122.892 121.223 0.042 0.000 2.005 222 L HA -0.107 4.229 4.340 -0.007 0.000 0.207 222 L C 2.431 179.328 176.870 0.046 0.000 1.072 222 L CA 1.316 56.184 54.840 0.046 0.000 0.744 222 L CB -0.415 41.676 42.059 0.054 0.000 0.895 222 L HN 0.140 nan 8.230 nan 0.000 0.433 223 E N 0.019 120.249 120.200 0.049 0.000 2.070 223 E HA -0.228 4.118 4.350 -0.007 0.000 0.197 223 E C -0.403 176.221 176.600 0.041 0.000 1.004 223 E CA 1.582 58.012 56.400 0.049 0.000 0.805 223 E CB -0.969 28.764 29.700 0.054 0.000 0.744 223 E HN 0.428 nan 8.360 nan 0.000 0.451 224 P HA -0.185 nan 4.420 nan 0.000 0.216 224 P C 1.173 178.489 177.300 0.028 0.000 1.153 224 P CA 1.355 64.473 63.100 0.031 0.000 0.848 224 P CB -0.005 31.712 31.700 0.028 0.000 0.787 225 K N -0.449 119.968 120.400 0.028 0.000 2.147 225 K HA -0.057 4.259 4.320 -0.007 0.000 0.205 225 K C 1.651 178.267 176.600 0.027 0.000 1.049 225 K CA 1.392 57.694 56.287 0.026 0.000 0.936 225 K CB -0.294 32.222 32.500 0.027 0.000 0.722 225 K HN 0.089 nan 8.250 nan 0.000 0.446 226 M N -0.529 119.090 119.600 0.032 0.000 2.428 226 M HA 0.168 4.644 4.480 -0.007 0.000 0.239 226 M C 0.621 176.939 176.300 0.032 0.000 1.121 226 M CA 0.513 55.833 55.300 0.034 0.000 1.019 226 M CB 1.052 33.677 32.600 0.043 0.000 1.485 226 M HN 0.363 nan 8.290 nan 0.000 0.484 227 G N 2.090 110.907 108.800 0.029 0.000 2.246 227 G HA2 -0.248 3.708 3.960 -0.007 0.000 0.273 227 G HA3 -0.248 3.708 3.960 -0.007 0.000 0.273 227 G C -0.201 174.718 174.900 0.031 0.000 1.055 227 G CA 0.207 45.323 45.100 0.026 0.000 0.851 227 G HN 0.441 nan 8.290 nan 0.000 0.500 228 M N -0.957 118.667 119.600 0.039 0.000 2.662 228 M HA 0.704 5.179 4.480 -0.007 0.000 0.310 228 M C -0.059 176.268 176.300 0.045 0.000 1.204 228 M CA -0.736 54.591 55.300 0.046 0.000 0.891 228 M CB 2.535 35.171 32.600 0.061 0.000 1.732 228 M HN 0.166 nan 8.290 nan 0.000 0.467 229 E N 2.364 122.591 120.200 0.045 0.000 2.646 229 E HA 0.424 4.770 4.350 -0.007 0.000 0.336 229 E C -2.056 174.568 176.600 0.039 0.000 1.027 229 E CA -0.126 56.299 56.400 0.042 0.000 0.765 229 E CB 1.072 30.793 29.700 0.035 0.000 1.545 229 E HN 0.624 nan 8.360 nan 0.000 0.382 230 L N 2.300 123.549 121.223 0.044 0.000 2.358 230 L HA 0.502 4.837 4.340 -0.007 0.000 0.268 230 L C 0.314 177.193 176.870 0.016 0.000 1.032 230 L CA -1.147 53.709 54.840 0.028 0.000 0.805 230 L CB 1.384 43.469 42.059 0.042 0.000 1.253 230 L HN 0.446 nan 8.230 nan 0.000 0.452 231 N N 1.295 119.976 118.700 -0.032 0.000 2.452 231 N HA 0.300 5.036 4.740 -0.007 0.000 0.266 231 N C -1.169 174.374 175.510 0.055 0.000 1.175 231 N CA -0.156 52.891 53.050 -0.006 0.000 0.945 231 N CB 0.473 38.889 38.487 -0.118 0.000 1.063 231 N HN 0.278 nan 8.380 nan 0.000 0.472 232 L N 2.649 123.922 121.223 0.084 0.000 2.317 232 L HA 0.566 4.902 4.340 -0.007 0.000 0.281 232 L C -0.559 176.371 176.870 0.100 0.000 1.024 232 L CA -1.041 53.860 54.840 0.101 0.000 0.810 232 L CB 1.565 43.699 42.059 0.125 0.000 1.240 232 L HN 0.186 nan 8.230 nan 0.000 0.427 233 V N 2.228 122.209 119.914 0.111 0.000 2.444 233 V HA 0.226 4.342 4.120 -0.007 0.000 0.294 233 V C -0.197 175.953 176.094 0.092 0.000 1.022 233 V CA -0.639 61.717 62.300 0.093 0.000 0.850 233 V CB 1.707 33.623 31.823 0.154 0.000 0.992 233 V HN 0.738 nan 8.190 nan 0.000 0.426 234 Q N 4.871 124.711 119.800 0.066 0.000 2.323 234 Q HA 0.439 4.775 4.340 -0.007 0.000 0.257 234 Q C -0.965 175.043 176.000 0.014 0.000 1.022 234 Q CA 0.212 56.071 55.803 0.094 0.000 0.919 234 Q CB 0.758 29.562 28.738 0.110 0.000 1.220 234 Q HN 0.703 nan 8.270 nan 0.000 0.427 235 L N 5.236 126.403 121.223 -0.095 0.000 2.371 235 L HA 0.417 4.753 4.340 -0.007 0.000 0.272 235 L C -0.064 176.748 176.870 -0.096 0.000 1.124 235 L CA -0.476 54.163 54.840 -0.336 0.000 0.816 235 L CB 0.731 42.041 42.059 -1.249 0.000 1.129 235 L HN 0.647 nan 8.230 nan 0.000 0.448 236 I N 2.424 123.003 120.570 0.016 0.000 2.404 236 I HA 0.566 4.732 4.170 -0.007 0.000 0.293 236 I C 0.076 176.176 176.117 -0.028 0.000 0.992 236 I CA -0.308 60.971 61.300 -0.036 0.000 1.149 236 I CB 1.859 39.767 38.000 -0.153 0.000 1.315 236 I HN 0.647 nan 8.210 nan 0.000 0.446 237 A N 5.351 127.789 122.820 -0.637 0.000 2.346 237 A HA 0.759 5.074 4.320 -0.007 0.000 0.313 237 A C -1.406 175.510 177.584 -1.115 0.000 1.140 237 A CA -0.416 51.076 52.037 -0.907 0.000 0.826 237 A CB 0.835 19.307 19.000 -0.879 0.000 1.332 237 A HN 0.528 nan 8.150 nan 0.000 0.457 238 Y N 0.198 119.650 120.300 -1.414 0.000 2.299 238 Y HA 0.257 4.803 4.550 -0.007 0.000 0.326 238 Y C 2.002 177.621 175.900 -0.470 0.000 1.164 238 Y CA 0.524 58.140 58.100 -0.806 0.000 1.234 238 Y CB 1.117 38.963 38.460 -1.023 0.000 1.219 238 Y HN 0.783 nan 8.280 nan 0.000 0.497 239 T N 0.622 115.250 114.554 0.124 0.000 2.699 239 T HA -0.214 4.132 4.350 -0.007 0.000 0.268 239 T C 1.390 176.187 174.700 0.161 0.000 1.036 239 T CA 1.874 64.109 62.100 0.225 0.000 1.147 239 T CB -0.252 68.740 68.868 0.206 0.000 0.862 239 T HN 0.822 nan 8.240 nan 0.000 0.446 240 D N -0.322 120.144 120.400 0.110 0.000 2.378 240 D HA -0.136 4.500 4.640 -0.007 0.000 0.222 240 D C 1.214 177.684 176.300 0.285 0.000 0.980 240 D CA 0.443 54.533 54.000 0.150 0.000 0.907 240 D CB -0.360 40.501 40.800 0.102 0.000 0.899 240 D HN 0.442 nan 8.370 nan 0.000 0.527 241 W N 1.375 122.727 121.300 0.086 0.000 2.678 241 W HA 0.091 4.748 4.660 -0.005 0.000 0.256 241 W C 0.488 177.027 176.519 0.034 0.000 1.280 241 W CA -0.240 57.127 57.345 0.037 0.000 1.345 241 W CB -0.929 28.527 29.460 -0.006 0.000 1.118 241 W HN -0.011 nan 8.180 nan 0.000 0.629 242 N N 0.809 119.672 118.700 0.271 0.000 2.721 242 N HA -0.260 4.476 4.740 -0.007 0.000 0.249 242 N C 0.836 176.448 175.510 0.170 0.000 1.072 242 N CA 1.553 54.709 53.050 0.176 0.000 0.710 242 N CB -1.511 37.056 38.487 0.132 0.000 0.993 242 N HN 0.292 nan 8.380 nan 0.000 0.547 243 E N -0.323 119.998 120.200 0.201 0.000 2.208 243 E HA 0.042 4.388 4.350 -0.007 0.000 0.193 243 E C -0.171 176.581 176.600 0.253 0.000 0.988 243 E CA 1.226 57.720 56.400 0.156 0.000 0.828 243 E CB 0.387 30.011 29.700 -0.126 0.000 0.763 243 E HN 0.386 nan 8.360 nan 0.000 0.478 244 T N 0.477 115.112 114.554 0.135 0.000 2.893 244 T HA 0.432 4.778 4.350 -0.007 0.000 0.293 244 T C -1.011 173.394 174.700 -0.492 0.000 1.027 244 T CA -0.755 61.269 62.100 -0.125 0.000 0.988 244 T CB 1.828 70.800 68.868 0.174 0.000 1.043 244 T HN -0.047 nan 8.240 nan 0.000 0.461 245 Q N 1.651 120.766 119.800 -1.142 0.000 2.312 245 Q HA 0.466 4.802 4.340 -0.007 0.000 0.263 245 Q C -0.756 175.327 176.000 0.137 0.000 0.995 245 Q CA -0.708 54.797 55.803 -0.497 0.000 0.853 245 Q CB 2.576 30.871 28.738 -0.739 0.000 1.300 245 Q HN 0.535 nan 8.270 nan 0.000 0.448 246 Q N 2.316 122.278 119.800 0.270 0.000 2.293 246 Q HA 0.274 4.610 4.340 -0.007 0.000 0.261 246 Q C -1.157 174.877 176.000 0.057 0.000 0.960 246 Q CA -0.577 55.379 55.803 0.256 0.000 0.882 246 Q CB 1.321 30.196 28.738 0.228 0.000 1.275 246 Q HN 0.372 nan 8.270 nan 0.000 0.445 247 K N 3.121 123.305 120.400 -0.360 0.000 2.322 247 K HA 0.117 4.433 4.320 -0.007 0.000 0.283 247 K C -0.576 175.729 176.600 -0.492 0.000 1.042 247 K CA -0.266 55.406 56.287 -1.026 0.000 0.958 247 K CB 0.737 32.395 32.500 -1.403 0.000 0.984 247 K HN 0.584 nan 8.250 nan 0.000 0.473 248 Q N 3.389 122.926 119.800 -0.439 0.000 2.204 248 Q HA 0.189 4.525 4.340 -0.007 0.000 0.254 248 Q C -1.861 174.001 176.000 -0.230 0.000 0.981 248 Q CA -2.035 53.620 55.803 -0.246 0.000 0.897 248 Q CB 0.764 29.401 28.738 -0.168 0.000 1.273 248 Q HN 0.471 nan 8.270 nan 0.000 0.464 249 P HA -0.219 nan 4.420 nan 0.000 0.216 249 P C 0.578 177.806 177.300 -0.121 0.000 1.157 249 P CA 1.836 64.859 63.100 -0.128 0.000 0.880 249 P CB 0.107 31.751 31.700 -0.093 0.000 0.791 250 D N -2.099 118.236 120.400 -0.108 0.000 2.378 250 D HA 0.022 4.658 4.640 -0.007 0.000 0.227 250 D C 1.402 177.645 176.300 -0.096 0.000 1.012 250 D CA 0.999 54.949 54.000 -0.084 0.000 0.905 250 D CB -0.897 39.868 40.800 -0.058 0.000 0.895 250 D HN 0.311 nan 8.370 nan 0.000 0.532 251 G N -0.274 108.427 108.800 -0.165 0.000 2.195 251 G HA2 -0.259 3.697 3.960 -0.007 0.000 0.224 251 G HA3 -0.259 3.697 3.960 -0.007 0.000 0.224 251 G C 0.412 175.185 174.900 -0.212 0.000 0.990 251 G CA 0.337 45.329 45.100 -0.179 0.000 0.639 251 G HN 0.837 nan 8.290 nan 0.000 0.514 252 S N -0.811 114.783 115.700 -0.177 0.000 2.645 252 S HA 0.732 5.198 4.470 -0.007 0.000 0.266 252 S C -0.353 174.116 174.600 -0.218 0.000 1.258 252 S CA -0.226 57.939 58.200 -0.058 0.000 0.990 252 S CB 1.264 64.469 63.200 0.008 0.000 0.967 252 S HN 0.608 nan 8.310 nan 0.000 0.556 253 W N 0.042 121.354 121.300 0.020 0.000 2.819 253 W HA 0.634 5.291 4.660 -0.006 0.000 0.337 253 W C -0.452 176.059 176.519 -0.014 0.000 1.077 253 W CA -0.812 56.540 57.345 0.012 0.000 1.226 253 W CB 1.804 31.285 29.460 0.035 0.000 1.419 253 W HN 0.751 nan 8.180 nan 0.000 0.502 254 V N 0.136 120.165 119.914 0.191 0.000 3.102 254 V HA 0.596 4.712 4.120 -0.007 0.000 0.312 254 V C -0.568 175.563 176.094 0.062 0.000 1.135 254 V CA -1.326 61.030 62.300 0.094 0.000 1.022 254 V CB 1.701 33.548 31.823 0.039 0.000 1.056 254 V HN 0.536 nan 8.190 nan 0.000 0.436 255 N N 1.340 120.056 118.700 0.026 0.000 2.483 255 N HA 0.143 4.879 4.740 -0.007 0.000 0.264 255 N C -0.860 174.678 175.510 0.046 0.000 1.197 255 N CA 0.095 53.154 53.050 0.016 0.000 0.927 255 N CB 0.246 38.753 38.487 0.033 0.000 1.065 255 N HN 0.884 nan 8.380 nan 0.000 0.461 256 Y N 3.740 124.006 120.300 -0.057 0.000 2.442 256 Y HA 0.172 4.718 4.550 -0.007 0.000 0.330 256 Y C 0.232 176.083 175.900 -0.083 0.000 1.129 256 Y CA -0.065 57.980 58.100 -0.093 0.000 1.365 256 Y CB 0.403 38.756 38.460 -0.179 0.000 1.233 256 Y HN 0.519 nan 8.280 nan 0.000 0.529 257 N N 5.521 123.827 118.700 -0.656 0.000 2.426 257 N HA 0.030 4.766 4.740 -0.007 0.000 0.257 257 N C -0.537 174.735 175.510 -0.397 0.000 1.002 257 N CA -0.022 52.831 53.050 -0.328 0.000 0.942 257 N CB 0.418 38.798 38.487 -0.178 0.000 1.112 257 N HN 0.799 nan 8.380 nan 0.000 0.499 258 Y N 1.377 121.668 120.300 -0.015 0.000 2.511 258 Y HA 0.042 4.588 4.550 -0.007 0.000 0.279 258 Y C 1.374 177.107 175.900 -0.280 0.000 1.157 258 Y CA -0.072 57.963 58.100 -0.107 0.000 1.300 258 Y CB 0.437 38.859 38.460 -0.063 0.000 1.052 258 Y HN 0.486 nan 8.280 nan 0.000 0.529 259 D N 0.323 120.813 120.400 0.150 0.000 2.149 259 D HA -0.264 4.372 4.640 -0.007 0.000 0.194 259 D C 2.019 178.410 176.300 0.151 0.000 1.001 259 D CA 1.653 55.817 54.000 0.273 0.000 0.849 259 D CB -0.714 40.227 40.800 0.235 0.000 0.939 259 D HN 0.612 nan 8.370 nan 0.000 0.449 260 W N 0.620 121.923 121.300 0.006 0.000 2.364 260 W HA -0.092 4.564 4.660 -0.007 0.000 0.281 260 W C 1.468 177.950 176.519 -0.062 0.000 1.219 260 W CA 0.377 57.714 57.345 -0.014 0.000 1.220 260 W CB -1.022 28.415 29.460 -0.039 0.000 1.127 260 W HN -0.000 nan 8.180 nan 0.000 0.556 261 M N -0.110 118.880 119.600 -1.017 0.000 2.549 261 M HA -0.073 4.403 4.480 -0.007 0.000 0.260 261 M C 0.892 176.778 176.300 -0.689 0.000 1.076 261 M CA 1.340 55.957 55.300 -1.138 0.000 1.090 261 M CB -0.561 31.232 32.600 -1.344 0.000 1.418 261 M HN -0.112 nan 8.290 nan 0.000 0.486 262 F N 0.197 120.069 119.950 -0.132 0.000 2.727 262 F HA 0.215 4.737 4.527 -0.007 0.000 0.302 262 F C 0.802 176.602 175.800 0.000 0.000 1.097 262 F CA -0.042 57.924 58.000 -0.057 0.000 1.330 262 F CB -0.221 38.760 39.000 -0.032 0.000 1.084 262 F HN -0.108 nan 8.300 nan 0.000 0.578 263 K N 1.446 121.936 120.400 0.149 0.000 2.106 263 K HA 0.343 4.659 4.320 -0.007 0.000 0.246 263 K C -2.393 174.277 176.600 0.115 0.000 0.987 263 K CA -1.904 54.469 56.287 0.143 0.000 0.904 263 K CB 0.225 32.824 32.500 0.165 0.000 1.071 263 K HN -0.232 nan 8.250 nan 0.000 0.453 264 P HA -0.044 nan 4.420 nan 0.000 0.269 264 P C 0.595 177.952 177.300 0.095 0.000 1.209 264 P CA 0.480 63.629 63.100 0.081 0.000 0.776 264 P CB 0.454 32.193 31.700 0.064 0.000 0.876 265 G N 1.556 110.405 108.800 0.083 0.000 2.212 265 G HA2 -0.372 3.584 3.960 -0.007 0.000 0.266 265 G HA3 -0.372 3.584 3.960 -0.007 0.000 0.266 265 G C 1.173 176.155 174.900 0.136 0.000 0.978 265 G CA 0.733 45.887 45.100 0.091 0.000 0.632 265 G HN 0.732 nan 8.290 nan 0.000 0.537 266 A N 0.034 122.955 122.820 0.168 0.000 1.902 266 A HA 0.161 4.477 4.320 -0.007 0.000 0.217 266 A C 2.424 180.114 177.584 0.178 0.000 1.181 266 A CA 2.403 54.600 52.037 0.268 0.000 0.623 266 A CB -0.366 18.716 19.000 0.136 0.000 0.818 266 A HN 0.465 nan 8.150 nan 0.000 0.443 267 M N -0.365 119.274 119.600 0.064 0.000 2.296 267 M HA -0.080 4.396 4.480 -0.007 0.000 0.265 267 M C 1.976 178.296 176.300 0.033 0.000 1.064 267 M CA 1.568 56.880 55.300 0.020 0.000 1.109 267 M CB -1.094 31.500 32.600 -0.010 0.000 1.396 267 M HN 0.579 nan 8.290 nan 0.000 0.430 268 K N 0.231 120.666 120.400 0.058 0.000 2.147 268 K HA -0.163 4.153 4.320 -0.007 0.000 0.205 268 K C 1.963 178.601 176.600 0.064 0.000 1.049 268 K CA 1.057 57.372 56.287 0.047 0.000 0.936 268 K CB 0.206 32.737 32.500 0.051 0.000 0.722 268 K HN 0.351 nan 8.250 nan 0.000 0.446 269 Q N 0.210 120.087 119.800 0.128 0.000 2.046 269 Q HA -0.115 4.221 4.340 -0.007 0.000 0.200 269 Q C 2.264 178.358 176.000 0.156 0.000 0.975 269 Q CA 1.345 57.255 55.803 0.178 0.000 0.836 269 Q CB -0.260 28.655 28.738 0.295 0.000 0.896 269 Q HN 0.185 nan 8.270 nan 0.000 0.428 270 V N 1.596 121.578 119.914 0.112 0.000 2.392 270 V HA -0.238 3.878 4.120 -0.007 0.000 0.249 270 V C 2.304 178.123 176.094 -0.457 0.000 1.059 270 V CA 1.714 63.892 62.300 -0.203 0.000 1.051 270 V CB -0.980 30.769 31.823 -0.123 0.000 0.658 270 V HN 0.344 nan 8.190 nan 0.000 0.455 271 A N -0.715 121.991 122.820 -0.190 0.000 2.178 271 A HA -0.190 4.126 4.320 -0.007 0.000 0.218 271 A C 2.071 179.585 177.584 -0.117 0.000 1.157 271 A CA 1.340 53.285 52.037 -0.153 0.000 0.689 271 A CB -0.442 18.520 19.000 -0.063 0.000 0.787 271 A HN 0.666 nan 8.150 nan 0.000 0.465 272 E N -1.581 118.571 120.200 -0.079 0.000 2.274 272 E HA -0.154 4.192 4.350 -0.007 0.000 0.194 272 E C 1.193 177.855 176.600 0.103 0.000 0.996 272 E CA 1.532 57.959 56.400 0.046 0.000 0.840 272 E CB -0.142 29.641 29.700 0.139 0.000 0.772 272 E HN 1.065 nan 8.360 nan 0.000 0.491 273 Y N -2.623 117.713 120.300 0.060 0.000 2.448 273 Y HA 0.581 5.127 4.550 -0.007 0.000 0.257 273 Y C 0.283 176.217 175.900 0.057 0.000 1.089 273 Y CA -0.484 57.650 58.100 0.057 0.000 1.245 273 Y CB 0.303 38.800 38.460 0.063 0.000 1.282 273 Y HN -0.117 nan 8.280 nan 0.000 0.529 274 A N 0.914 123.509 122.820 -0.374 0.000 2.337 274 A HA 0.483 4.799 4.320 -0.007 0.000 0.331 274 A C -0.018 177.503 177.584 -0.105 0.000 1.137 274 A CA -0.333 51.592 52.037 -0.187 0.000 0.807 274 A CB 0.859 19.674 19.000 -0.308 0.000 1.250 274 A HN 0.335 nan 8.150 nan 0.000 0.468 275 D N 0.360 120.743 120.400 -0.028 0.000 2.366 275 D HA 0.250 4.886 4.640 -0.007 0.000 0.205 275 D C 0.731 177.011 176.300 -0.033 0.000 1.022 275 D CA 1.257 55.253 54.000 -0.007 0.000 0.868 275 D CB 0.897 41.725 40.800 0.048 0.000 0.953 275 D HN 0.713 nan 8.370 nan 0.000 0.514 276 G N 0.900 109.664 108.800 -0.059 0.000 2.608 276 G HA2 0.493 4.449 3.960 -0.007 0.000 0.291 276 G HA3 0.493 4.449 3.960 -0.007 0.000 0.291 276 G C -1.421 173.422 174.900 -0.095 0.000 1.425 276 G CA -0.611 44.417 45.100 -0.121 0.000 0.787 276 G HN -0.002 nan 8.290 nan 0.000 0.484 277 I N -1.877 118.632 120.570 -0.101 0.000 2.785 277 I HA 0.863 5.029 4.170 -0.007 0.000 0.302 277 I C -0.044 176.078 176.117 0.009 0.000 1.069 277 I CA -1.496 59.778 61.300 -0.044 0.000 1.045 277 I CB 1.578 39.544 38.000 -0.057 0.000 1.236 277 I HN 0.819 nan 8.210 nan 0.000 0.429 278 G N 5.235 114.079 108.800 0.074 0.000 3.039 278 G HA2 0.640 4.596 3.960 -0.007 0.000 0.329 278 G HA3 0.640 4.596 3.960 -0.007 0.000 0.329 278 G C -2.941 172.075 174.900 0.193 0.000 1.361 278 G CA -1.107 44.120 45.100 0.211 0.000 1.088 278 G HN 0.568 nan 8.290 nan 0.000 0.501 279 P HA 0.258 nan 4.420 nan 0.000 0.285 279 P C -0.727 176.262 177.300 -0.519 0.000 1.269 279 P CA -0.609 62.435 63.100 -0.093 0.000 0.844 279 P CB 2.240 33.896 31.700 -0.073 0.000 1.094 280 D N 1.132 121.095 120.400 -0.727 0.000 2.443 280 D HA -0.095 4.541 4.640 -0.007 0.000 0.239 280 D C 0.935 176.981 176.300 -0.422 0.000 1.136 280 D CA 0.050 53.459 54.000 -0.985 0.000 0.879 280 D CB 0.468 41.088 40.800 -0.300 0.000 1.195 280 D HN 0.384 nan 8.370 nan 0.000 0.443 281 Y N 2.569 122.696 120.300 -0.288 0.000 2.483 281 Y HA -0.111 4.435 4.550 -0.007 0.000 0.291 281 Y C 1.660 177.499 175.900 -0.101 0.000 1.143 281 Y CA 1.195 59.185 58.100 -0.183 0.000 1.289 281 Y CB -0.954 37.382 38.460 -0.206 0.000 0.983 281 Y HN 0.482 nan 8.280 nan 0.000 0.556 282 H N -0.027 118.887 119.070 -0.260 0.000 2.521 282 H HA -0.005 4.547 4.556 -0.007 0.000 0.286 282 H C 1.567 176.925 175.328 0.049 0.000 1.034 282 H CA 1.722 57.764 56.048 -0.009 0.000 1.278 282 H CB -0.206 29.535 29.762 -0.035 0.000 1.386 282 H HN 0.446 nan 8.280 nan 0.000 0.567 283 M N -0.356 119.292 119.600 0.079 0.000 2.506 283 M HA 0.018 4.494 4.480 -0.007 0.000 0.260 283 M C 0.997 177.320 176.300 0.039 0.000 1.104 283 M CA 0.906 56.223 55.300 0.028 0.000 1.112 283 M CB 0.399 32.986 32.600 -0.020 0.000 1.401 283 M HN 0.242 nan 8.290 nan 0.000 0.473 284 L N -0.492 120.755 121.223 0.039 0.000 2.554 284 L HA 0.229 4.565 4.340 -0.007 0.000 0.225 284 L C 0.285 177.150 176.870 -0.009 0.000 1.104 284 L CA -0.106 54.746 54.840 0.021 0.000 0.866 284 L CB 0.335 42.405 42.059 0.019 0.000 1.047 284 L HN 0.139 nan 8.230 nan 0.000 0.468 285 I N 0.175 120.737 120.570 -0.013 0.000 2.465 285 I HA 0.260 4.426 4.170 -0.007 0.000 0.291 285 I C 0.209 176.255 176.117 -0.119 0.000 1.014 285 I CA -0.693 60.533 61.300 -0.124 0.000 1.093 285 I CB 1.701 39.546 38.000 -0.259 0.000 1.267 285 I HN -0.038 nan 8.210 nan 0.000 0.431 286 E N 4.913 125.025 120.200 -0.147 0.000 2.384 286 E HA 0.031 4.377 4.350 -0.007 0.000 0.266 286 E C 0.894 177.436 176.600 -0.097 0.000 1.012 286 E CA 0.052 56.395 56.400 -0.095 0.000 0.901 286 E CB 1.078 30.729 29.700 -0.083 0.000 0.967 286 E HN 0.473 nan 8.360 nan 0.000 0.435 287 E N 0.944 121.142 120.200 -0.003 0.000 2.160 287 E HA -0.175 4.171 4.350 -0.007 0.000 0.195 287 E C 1.524 178.159 176.600 0.059 0.000 0.991 287 E CA 1.736 58.180 56.400 0.074 0.000 0.810 287 E CB -0.025 29.707 29.700 0.053 0.000 0.742 287 E HN 0.587 nan 8.360 nan 0.000 0.466 288 T N -1.192 113.365 114.554 0.004 0.000 3.163 288 T HA 0.035 4.381 4.350 -0.007 0.000 0.260 288 T C 0.954 175.649 174.700 -0.009 0.000 1.156 288 T CA -0.115 61.989 62.100 0.006 0.000 1.072 288 T CB 0.057 68.921 68.868 -0.008 0.000 0.937 288 T HN -0.177 nan 8.240 nan 0.000 0.528 289 S N 2.011 117.669 115.700 -0.070 0.000 2.576 289 S HA 0.260 4.726 4.470 -0.007 0.000 0.272 289 S C 0.161 174.775 174.600 0.023 0.000 1.352 289 S CA -0.456 57.674 58.200 -0.117 0.000 1.021 289 S CB 0.497 63.452 63.200 -0.408 0.000 0.887 289 S HN 0.462 nan 8.310 nan 0.000 0.542 290 Q N 0.445 120.264 119.800 0.032 0.000 2.484 290 Q HA 0.455 4.791 4.340 -0.007 0.000 0.285 290 Q C -2.804 173.247 176.000 0.086 0.000 1.097 290 Q CA -2.503 53.348 55.803 0.079 0.000 0.802 290 Q CB 0.830 29.593 28.738 0.042 0.000 1.444 290 Q HN 0.264 nan 8.270 nan 0.000 0.429 291 P HA 0.012 nan 4.420 nan 0.000 0.264 291 P C 0.678 178.003 177.300 0.043 0.000 1.183 291 P CA 1.517 64.659 63.100 0.069 0.000 0.763 291 P CB 0.311 32.038 31.700 0.045 0.000 0.807 292 G N 2.631 111.454 108.800 0.038 0.000 2.284 292 G HA2 -0.307 3.648 3.960 -0.007 0.000 0.261 292 G HA3 -0.307 3.648 3.960 -0.007 0.000 0.261 292 G C 0.538 175.447 174.900 0.015 0.000 0.997 292 G CA 0.386 45.502 45.100 0.026 0.000 0.621 292 G HN 0.642 nan 8.290 nan 0.000 0.534 293 N N 0.747 119.453 118.700 0.010 0.000 2.904 293 N HA 0.462 5.198 4.740 -0.007 0.000 0.257 293 N C -0.174 175.312 175.510 -0.040 0.000 1.363 293 N CA -0.653 52.391 53.050 -0.009 0.000 0.856 293 N CB 0.049 38.534 38.487 -0.004 0.000 1.166 293 N HN 0.150 nan 8.380 nan 0.000 0.499 294 I N 1.942 122.479 120.570 -0.056 0.000 2.371 294 I HA 0.229 4.395 4.170 -0.007 0.000 0.290 294 I C 0.269 176.319 176.117 -0.112 0.000 1.028 294 I CA -0.368 60.858 61.300 -0.123 0.000 1.345 294 I CB 0.841 38.775 38.000 -0.111 0.000 1.407 294 I HN 0.249 nan 8.210 nan 0.000 0.501 295 K N 6.588 126.899 120.400 -0.149 0.000 2.274 295 K HA 0.619 4.935 4.320 -0.007 0.000 0.262 295 K C -0.766 175.766 176.600 -0.112 0.000 0.961 295 K CA -0.490 55.735 56.287 -0.103 0.000 0.833 295 K CB 2.109 34.558 32.500 -0.085 0.000 1.102 295 K HN 0.405 nan 8.250 nan 0.000 0.436 296 L N 2.180 123.361 121.223 -0.070 0.000 2.357 296 L HA 0.400 4.736 4.340 -0.007 0.000 0.273 296 L C 0.917 177.767 176.870 -0.034 0.000 1.080 296 L CA -0.740 54.068 54.840 -0.054 0.000 0.803 296 L CB 1.259 43.298 42.059 -0.032 0.000 1.174 296 L HN 0.751 nan 8.230 nan 0.000 0.443 297 T N -1.737 112.803 114.554 -0.022 0.000 2.810 297 T HA 0.237 4.583 4.350 -0.007 0.000 0.277 297 T C 1.192 175.898 174.700 0.010 0.000 0.973 297 T CA -0.142 61.956 62.100 -0.003 0.000 0.949 297 T CB 1.317 70.191 68.868 0.010 0.000 1.075 297 T HN 0.691 nan 8.240 nan 0.000 0.537 298 G N -0.744 108.070 108.800 0.024 0.000 2.598 298 G HA2 -0.061 3.894 3.960 -0.007 0.000 0.215 298 G HA3 -0.061 3.894 3.960 -0.007 0.000 0.215 298 G C 1.318 176.234 174.900 0.027 0.000 1.131 298 G CA 0.437 45.552 45.100 0.025 0.000 0.785 298 G HN 0.767 nan 8.290 nan 0.000 0.539 299 M N 0.294 119.915 119.600 0.035 0.000 2.110 299 M HA -0.179 4.297 4.480 -0.007 0.000 0.257 299 M C 2.534 178.841 176.300 0.013 0.000 1.071 299 M CA 1.776 57.094 55.300 0.029 0.000 1.096 299 M CB -0.221 32.406 32.600 0.044 0.000 1.300 299 M HN 0.125 nan 8.290 nan 0.000 0.411 300 V N 0.164 120.085 119.914 0.012 0.000 2.287 300 V HA -0.337 3.779 4.120 -0.007 0.000 0.248 300 V C 2.327 178.427 176.094 0.011 0.000 1.053 300 V CA 2.401 64.707 62.300 0.010 0.000 1.027 300 V CB -1.027 30.804 31.823 0.013 0.000 0.646 300 V HN 0.625 nan 8.190 nan 0.000 0.447 301 Q N -0.389 119.419 119.800 0.013 0.000 2.061 301 Q HA -0.302 4.034 4.340 -0.007 0.000 0.204 301 Q C 2.139 178.146 176.000 0.013 0.000 0.984 301 Q CA 2.322 58.133 55.803 0.015 0.000 0.846 301 Q CB -0.235 28.512 28.738 0.015 0.000 0.902 301 Q HN 0.708 nan 8.270 nan 0.000 0.421 302 D N -0.372 120.036 120.400 0.014 0.000 2.104 302 D HA -0.153 4.482 4.640 -0.007 0.000 0.194 302 D C 1.691 177.994 176.300 0.005 0.000 0.994 302 D CA 1.663 55.671 54.000 0.014 0.000 0.830 302 D CB -0.204 40.607 40.800 0.019 0.000 0.959 302 D HN 0.362 nan 8.370 nan 0.000 0.452 303 A N 0.158 122.976 122.820 -0.003 0.000 1.877 303 A HA -0.224 4.092 4.320 -0.007 0.000 0.216 303 A C 2.199 179.777 177.584 -0.011 0.000 1.186 303 A CA 1.812 53.839 52.037 -0.016 0.000 0.620 303 A CB -0.748 18.237 19.000 -0.025 0.000 0.822 303 A HN 0.384 nan 8.150 nan 0.000 0.443 304 Q N -0.968 118.832 119.800 -0.001 0.000 2.224 304 Q HA -0.194 4.142 4.340 -0.007 0.000 0.203 304 Q C 2.256 178.261 176.000 0.008 0.000 0.970 304 Q CA 1.192 56.998 55.803 0.005 0.000 0.865 304 Q CB -0.159 28.588 28.738 0.014 0.000 0.922 304 Q HN 0.861 nan 8.270 nan 0.000 0.445 305 Q N 0.995 120.801 119.800 0.009 0.000 2.124 305 Q HA -0.145 4.191 4.340 -0.007 0.000 0.202 305 Q C 0.948 176.953 176.000 0.009 0.000 0.977 305 Q CA 0.979 56.789 55.803 0.012 0.000 0.850 305 Q CB 0.137 28.883 28.738 0.014 0.000 0.901 305 Q HN 0.348 nan 8.270 nan 0.000 0.429 306 N N 0.772 119.475 118.700 0.004 0.000 2.362 306 N HA 0.025 4.761 4.740 -0.007 0.000 0.204 306 N C -0.587 174.920 175.510 -0.006 0.000 1.166 306 N CA 0.244 53.293 53.050 -0.000 0.000 0.831 306 N CB 0.384 38.868 38.487 -0.004 0.000 1.008 306 N HN 0.231 nan 8.380 nan 0.000 0.472 307 K N 0.031 120.431 120.400 -0.001 0.000 3.129 307 K HA -0.165 4.151 4.320 -0.007 0.000 0.273 307 K C -0.597 175.997 176.600 -0.011 0.000 1.123 307 K CA 0.504 56.791 56.287 0.000 0.000 0.800 307 K CB -1.558 30.945 32.500 0.005 0.000 1.238 307 K HN 0.262 nan 8.250 nan 0.000 0.492 308 L N 1.090 122.298 121.223 -0.024 0.000 2.309 308 L HA 0.413 4.749 4.340 -0.007 0.000 0.282 308 L C 0.874 177.711 176.870 -0.056 0.000 1.036 308 L CA -1.198 53.614 54.840 -0.047 0.000 0.806 308 L CB 1.403 43.423 42.059 -0.064 0.000 1.220 308 L HN -0.024 nan 8.230 nan 0.000 0.429 309 V N 1.464 121.322 119.914 -0.094 0.000 2.953 309 V HA 0.513 4.629 4.120 -0.007 0.000 0.304 309 V C -0.112 175.845 176.094 -0.228 0.000 1.073 309 V CA -0.507 61.706 62.300 -0.146 0.000 1.064 309 V CB 1.593 33.286 31.823 -0.217 0.000 1.047 309 V HN 0.434 nan 8.190 nan 0.000 0.478 310 V N 3.860 123.675 119.914 -0.165 0.000 2.483 310 V HA 0.466 4.582 4.120 -0.007 0.000 0.297 310 V C -0.626 175.500 176.094 0.052 0.000 1.027 310 V CA -0.328 61.920 62.300 -0.087 0.000 0.855 310 V CB 1.152 32.969 31.823 -0.010 0.000 0.995 310 V HN 1.064 nan 8.190 nan 0.000 0.424 311 H N 5.510 124.593 119.070 0.021 0.000 2.645 311 H HA 0.327 4.879 4.556 -0.007 0.000 0.257 311 H C -2.557 172.890 175.328 0.199 0.000 1.269 311 H CA -1.936 54.128 56.048 0.026 0.000 1.409 311 H CB 1.874 31.592 29.762 -0.073 0.000 1.434 311 H HN 0.470 nan 8.280 nan 0.000 0.505 312 P HA 0.008 nan 4.420 nan 0.000 0.274 312 P C -1.008 176.480 177.300 0.314 0.000 1.246 312 P CA -0.209 62.989 63.100 0.164 0.000 0.795 312 P CB 1.155 32.886 31.700 0.052 0.000 1.006 313 Y N -2.700 117.710 120.300 0.183 0.000 2.512 313 Y HA 0.781 5.327 4.550 -0.007 0.000 0.348 313 Y C -0.753 175.215 175.900 0.115 0.000 0.990 313 Y CA -1.211 56.918 58.100 0.049 0.000 1.033 313 Y CB 1.399 39.634 38.460 -0.375 0.000 1.259 313 Y HN 0.414 nan 8.280 nan 0.000 0.461 314 T N 2.361 117.066 114.554 0.253 0.000 2.971 314 T HA 0.515 4.861 4.350 -0.007 0.000 0.304 314 T C -1.671 173.128 174.700 0.165 0.000 1.038 314 T CA -0.586 61.572 62.100 0.096 0.000 1.007 314 T CB 0.951 69.558 68.868 -0.436 0.000 1.055 314 T HN 0.734 nan 8.240 nan 0.000 0.451 315 V N 6.632 126.592 119.914 0.076 0.000 2.470 315 V HA 0.452 4.568 4.120 -0.007 0.000 0.276 315 V C 0.468 176.586 176.094 0.041 0.000 1.040 315 V CA -0.117 62.138 62.300 -0.076 0.000 1.008 315 V CB 0.291 31.944 31.823 -0.283 0.000 0.990 315 V HN 0.736 nan 8.190 nan 0.000 0.477 316 R N 3.078 123.588 120.500 0.017 0.000 2.451 316 R HA 0.291 4.627 4.340 -0.007 0.000 0.307 316 R C 1.072 177.281 176.300 -0.152 0.000 0.965 316 R CA -0.226 55.938 56.100 0.106 0.000 0.865 316 R CB 1.616 31.988 30.300 0.120 0.000 1.174 316 R HN 0.816 nan 8.270 nan 0.000 0.455 317 S N 0.545 115.941 115.700 -0.507 0.000 2.474 317 S HA -0.148 4.318 4.470 -0.007 0.000 0.235 317 S C 0.960 175.356 174.600 -0.340 0.000 0.997 317 S CA 1.165 59.042 58.200 -0.538 0.000 0.949 317 S CB -0.115 62.616 63.200 -0.781 0.000 0.766 317 S HN 0.708 nan 8.310 nan 0.000 0.517 318 D N 0.121 120.380 120.400 -0.236 0.000 2.368 318 D HA 0.254 4.890 4.640 -0.007 0.000 0.218 318 D C 0.313 176.653 176.300 0.067 0.000 1.112 318 D CA -0.163 53.810 54.000 -0.044 0.000 0.834 318 D CB 0.044 40.879 40.800 0.058 0.000 0.953 318 D HN 0.357 nan 8.370 nan 0.000 0.505 319 K N 0.672 121.095 120.400 0.040 0.000 3.306 319 K HA 0.297 4.613 4.320 -0.007 0.000 0.169 319 K C -1.454 175.177 176.600 0.051 0.000 1.110 319 K CA -0.231 56.117 56.287 0.101 0.000 0.783 319 K CB -0.196 32.441 32.500 0.230 0.000 0.958 319 K HN -0.009 nan 8.250 nan 0.000 0.581 320 L N 2.746 123.951 121.223 -0.031 0.000 2.375 320 L HA 0.605 4.941 4.340 -0.007 0.000 0.271 320 L C -1.588 175.219 176.870 -0.105 0.000 1.107 320 L CA -1.887 52.895 54.840 -0.096 0.000 0.806 320 L CB 0.693 42.654 42.059 -0.165 0.000 1.146 320 L HN 0.372 nan 8.230 nan 0.000 0.447 321 P HA 0.122 nan 4.420 nan 0.000 0.276 321 P C 0.043 177.078 177.300 -0.442 0.000 1.252 321 P CA -0.474 62.413 63.100 -0.355 0.000 0.802 321 P CB 1.187 32.447 31.700 -0.732 0.000 1.035 322 E N 0.211 120.211 120.200 -0.333 0.000 2.171 322 E HA -0.225 4.121 4.350 -0.007 0.000 0.197 322 E C 1.509 178.034 176.600 -0.125 0.000 0.997 322 E CA 1.585 57.885 56.400 -0.168 0.000 0.810 322 E CB -0.671 29.001 29.700 -0.047 0.000 0.738 322 E HN 0.598 nan 8.360 nan 0.000 0.467 323 Y N -1.011 119.288 120.300 -0.001 0.000 2.578 323 Y HA 0.158 4.704 4.550 -0.006 0.000 0.297 323 Y C 0.291 176.164 175.900 -0.045 0.000 1.176 323 Y CA 0.534 58.623 58.100 -0.019 0.000 1.315 323 Y CB -0.611 37.841 38.460 -0.013 0.000 1.031 323 Y HN -0.165 nan 8.280 nan 0.000 0.524 324 T N -2.744 111.763 114.554 -0.078 0.000 3.077 324 T HA 0.367 4.713 4.350 -0.007 0.000 0.359 324 T C -2.516 172.113 174.700 -0.118 0.000 1.108 324 T CA -2.172 59.886 62.100 -0.069 0.000 1.170 324 T CB 1.943 70.736 68.868 -0.125 0.000 1.045 324 T HN -0.201 nan 8.240 nan 0.000 0.505 325 P HA -0.021 nan 4.420 nan 0.000 0.218 325 P C 0.078 177.331 177.300 -0.079 0.000 1.148 325 P CA 1.259 64.320 63.100 -0.064 0.000 0.822 325 P CB 0.047 31.727 31.700 -0.032 0.000 0.784 326 D N -3.842 116.509 120.400 -0.082 0.000 2.490 326 D HA 0.148 4.784 4.640 -0.007 0.000 0.232 326 D C 0.681 176.890 176.300 -0.151 0.000 1.053 326 D CA -0.988 52.956 54.000 -0.093 0.000 0.914 326 D CB 0.894 41.668 40.800 -0.042 0.000 1.431 326 D HN -0.309 nan 8.370 nan 0.000 0.483 327 V N 1.351 121.148 119.914 -0.194 0.000 2.469 327 V HA -0.229 3.887 4.120 -0.007 0.000 0.251 327 V C 1.303 177.190 176.094 -0.346 0.000 1.064 327 V CA 1.822 63.914 62.300 -0.347 0.000 1.066 327 V CB -0.781 30.818 31.823 -0.373 0.000 0.667 327 V HN 0.547 nan 8.190 nan 0.000 0.461 328 N N -0.133 118.530 118.700 -0.061 0.000 2.223 328 N HA -0.176 4.560 4.740 -0.007 0.000 0.185 328 N C 1.809 177.287 175.510 -0.052 0.000 1.016 328 N CA 1.429 54.527 53.050 0.080 0.000 0.863 328 N CB -0.298 38.369 38.487 0.299 0.000 0.983 328 N HN 0.642 nan 8.380 nan 0.000 0.429 329 Q N -0.179 119.583 119.800 -0.063 0.000 2.167 329 Q HA -0.062 4.274 4.340 -0.007 0.000 0.202 329 Q C 1.785 177.697 176.000 -0.147 0.000 0.970 329 Q CA 0.633 56.405 55.803 -0.051 0.000 0.855 329 Q CB -0.018 28.702 28.738 -0.029 0.000 0.911 329 Q HN 0.197 nan 8.270 nan 0.000 0.438 330 L N -0.731 120.316 121.223 -0.292 0.000 2.095 330 L HA -0.116 4.220 4.340 -0.007 0.000 0.204 330 L C 1.677 178.270 176.870 -0.463 0.000 1.080 330 L CA 1.704 56.297 54.840 -0.411 0.000 0.759 330 L CB -0.559 41.140 42.059 -0.600 0.000 0.914 330 L HN 0.130 nan 8.230 nan 0.000 0.439 331 Y N -0.095 119.899 120.300 -0.511 0.000 2.224 331 Y HA -0.235 4.311 4.550 -0.007 0.000 0.289 331 Y C 2.548 178.062 175.900 -0.644 0.000 1.146 331 Y CA 1.579 59.243 58.100 -0.727 0.000 1.182 331 Y CB -0.856 36.897 38.460 -1.178 0.000 0.983 331 Y HN 0.368 nan 8.280 nan 0.000 0.524 332 D N -0.536 119.643 120.400 -0.370 0.000 2.097 332 D HA -0.138 4.498 4.640 -0.007 0.000 0.197 332 D C 2.256 178.583 176.300 0.045 0.000 0.984 332 D CA 1.315 55.356 54.000 0.068 0.000 0.826 332 D CB -0.242 40.681 40.800 0.204 0.000 0.973 332 D HN 0.191 nan 8.370 nan 0.000 0.460 333 A N -0.150 122.640 122.820 -0.050 0.000 1.940 333 A HA -0.095 4.221 4.320 -0.007 0.000 0.219 333 A C 2.336 179.884 177.584 -0.060 0.000 1.176 333 A CA 1.170 53.177 52.037 -0.050 0.000 0.631 333 A CB -0.622 18.331 19.000 -0.079 0.000 0.814 333 A HN 0.370 nan 8.150 nan 0.000 0.446 334 L N -2.947 118.201 121.223 -0.124 0.000 2.130 334 L HA -0.027 4.309 4.340 -0.007 0.000 0.200 334 L C 2.516 179.359 176.870 -0.045 0.000 1.075 334 L CA 0.860 55.614 54.840 -0.143 0.000 0.768 334 L CB -0.636 41.246 42.059 -0.296 0.000 0.933 334 L HN 0.349 nan 8.230 nan 0.000 0.451 335 Y N 0.524 120.844 120.300 0.033 0.000 2.242 335 Y HA -0.150 4.396 4.550 -0.007 0.000 0.291 335 Y C 2.221 178.183 175.900 0.104 0.000 1.137 335 Y CA 1.436 59.591 58.100 0.092 0.000 1.181 335 Y CB -0.521 38.045 38.460 0.178 0.000 0.989 335 Y HN 0.269 nan 8.280 nan 0.000 0.527 336 N N -0.963 117.905 118.700 0.279 0.000 2.513 336 N HA -0.012 4.724 4.740 -0.007 0.000 0.196 336 N C 1.595 177.174 175.510 0.115 0.000 1.041 336 N CA 0.312 53.478 53.050 0.193 0.000 0.916 336 N CB 0.084 38.701 38.487 0.217 0.000 1.172 336 N HN 0.078 nan 8.380 nan 0.000 0.444 337 K N 1.139 121.590 120.400 0.086 0.000 2.001 337 K HA 0.027 4.343 4.320 -0.007 0.000 0.208 337 K C 2.009 178.629 176.600 0.033 0.000 1.048 337 K CA 1.421 57.735 56.287 0.045 0.000 0.932 337 K CB -0.129 32.381 32.500 0.018 0.000 0.715 337 K HN 0.112 nan 8.250 nan 0.000 0.437 338 A N 0.294 123.129 122.820 0.024 0.000 2.067 338 A HA 0.122 4.438 4.320 -0.007 0.000 0.217 338 A C 1.506 179.116 177.584 0.042 0.000 1.156 338 A CA 1.056 53.104 52.037 0.018 0.000 0.683 338 A CB -0.474 18.524 19.000 -0.002 0.000 0.808 338 A HN 0.468 nan 8.150 nan 0.000 0.455 339 G N -0.449 108.395 108.800 0.073 0.000 2.176 339 G HA2 -0.113 3.842 3.960 -0.007 0.000 0.252 339 G HA3 -0.113 3.842 3.960 -0.007 0.000 0.252 339 G C 0.352 175.318 174.900 0.110 0.000 1.024 339 G CA 0.498 45.656 45.100 0.098 0.000 0.755 339 G HN 1.726 nan 8.290 nan 0.000 0.507 340 V N -2.244 117.737 119.914 0.112 0.000 2.843 340 V HA 0.347 4.463 4.120 -0.007 0.000 0.305 340 V C 1.498 177.718 176.094 0.211 0.000 1.065 340 V CA 0.352 62.724 62.300 0.119 0.000 1.116 340 V CB 0.921 32.779 31.823 0.060 0.000 0.968 340 V HN 0.261 nan 8.190 nan 0.000 0.487 341 N N 2.792 121.613 118.700 0.202 0.000 2.244 341 N HA 0.123 4.859 4.740 -0.007 0.000 0.183 341 N C 0.658 176.324 175.510 0.260 0.000 1.016 341 N CA 1.402 54.589 53.050 0.227 0.000 0.866 341 N CB 0.280 38.895 38.487 0.213 0.000 0.980 341 N HN 1.000 nan 8.380 nan 0.000 0.430 342 G N 0.121 109.072 108.800 0.252 0.000 2.506 342 G HA2 0.513 4.469 3.960 -0.007 0.000 0.292 342 G HA3 0.513 4.469 3.960 -0.007 0.000 0.292 342 G C -2.072 172.788 174.900 -0.065 0.000 1.425 342 G CA -0.688 44.460 45.100 0.079 0.000 0.788 342 G HN 0.127 nan 8.290 nan 0.000 0.490 343 L N -3.018 118.096 121.223 -0.181 0.000 2.671 343 L HA 0.865 5.201 4.340 -0.007 0.000 0.259 343 L C -1.459 175.304 176.870 -0.178 0.000 1.021 343 L CA -1.241 53.505 54.840 -0.156 0.000 0.871 343 L CB 1.000 42.934 42.059 -0.208 0.000 1.472 343 L HN 0.436 nan 8.230 nan 0.000 0.410 344 F N -0.228 119.690 119.950 -0.054 0.000 2.385 344 F HA 0.794 5.317 4.527 -0.007 0.000 0.336 344 F C 0.792 176.608 175.800 0.026 0.000 1.100 344 F CA -0.006 57.982 58.000 -0.019 0.000 1.116 344 F CB 1.985 40.984 39.000 -0.001 0.000 1.166 344 F HN 0.731 nan 8.300 nan 0.000 0.511 345 T N 1.131 115.845 114.554 0.266 0.000 2.932 345 T HA 0.236 4.582 4.350 -0.007 0.000 0.318 345 T C -0.183 174.627 174.700 0.184 0.000 1.265 345 T CA -0.690 61.550 62.100 0.234 0.000 1.036 345 T CB 1.194 70.263 68.868 0.335 0.000 1.209 345 T HN 0.497 nan 8.240 nan 0.000 0.484 346 D N 1.748 122.208 120.400 0.100 0.000 2.355 346 D HA 0.203 4.839 4.640 -0.007 0.000 0.218 346 D C -0.200 175.731 176.300 -0.615 0.000 1.004 346 D CA 0.743 54.604 54.000 -0.232 0.000 0.880 346 D CB 0.042 40.600 40.800 -0.404 0.000 0.911 346 D HN 0.440 nan 8.370 nan 0.000 0.528 347 F N -0.363 119.580 119.950 -0.010 0.000 2.550 347 F HA 0.304 4.827 4.527 -0.007 0.000 0.348 347 F C -1.737 174.165 175.800 0.170 0.000 1.219 347 F CA -2.156 55.858 58.000 0.022 0.000 1.203 347 F CB 1.824 40.842 39.000 0.030 0.000 1.436 347 F HN -0.207 nan 8.300 nan 0.000 0.541 348 P HA -0.233 nan 4.420 nan 0.000 0.215 348 P C 1.478 178.893 177.300 0.192 0.000 1.157 348 P CA 1.833 65.049 63.100 0.194 0.000 0.874 348 P CB 0.186 31.977 31.700 0.153 0.000 0.790 349 D N 0.343 120.893 120.400 0.251 0.000 2.182 349 D HA -0.209 4.427 4.640 -0.007 0.000 0.201 349 D C 1.424 177.835 176.300 0.185 0.000 0.986 349 D CA 1.529 55.645 54.000 0.195 0.000 0.847 349 D CB -0.832 40.084 40.800 0.194 0.000 0.942 349 D HN 0.226 nan 8.370 nan 0.000 0.467 350 K N 0.490 121.053 120.400 0.273 0.000 2.097 350 K HA 0.084 4.400 4.320 -0.007 0.000 0.205 350 K C 2.370 178.984 176.600 0.022 0.000 1.050 350 K CA 1.137 57.572 56.287 0.247 0.000 0.938 350 K CB -0.118 32.621 32.500 0.398 0.000 0.718 350 K HN 0.197 nan 8.250 nan 0.000 0.442 351 A N 1.170 123.880 122.820 -0.184 0.000 1.929 351 A HA -0.073 4.243 4.320 -0.007 0.000 0.216 351 A C 2.379 179.867 177.584 -0.161 0.000 1.176 351 A CA 1.025 52.703 52.037 -0.598 0.000 0.628 351 A CB -0.515 18.266 19.000 -0.365 0.000 0.816 351 A HN 0.042 nan 8.150 nan 0.000 0.444 352 V N 0.230 120.118 119.914 -0.043 0.000 2.295 352 V HA -0.281 3.835 4.120 -0.007 0.000 0.246 352 V C 2.442 178.523 176.094 -0.020 0.000 1.049 352 V CA 2.412 64.698 62.300 -0.024 0.000 1.024 352 V CB -0.685 31.142 31.823 0.008 0.000 0.648 352 V HN 0.545 nan 8.190 nan 0.000 0.447 353 K N -0.645 119.765 120.400 0.017 0.000 2.057 353 K HA -0.176 4.140 4.320 -0.007 0.000 0.207 353 K C 2.052 178.658 176.600 0.009 0.000 1.049 353 K CA 1.815 58.114 56.287 0.022 0.000 0.931 353 K CB -0.375 32.163 32.500 0.063 0.000 0.714 353 K HN 0.459 nan 8.250 nan 0.000 0.440 354 F N 1.658 121.551 119.950 -0.096 0.000 2.095 354 F HA -0.175 4.348 4.527 -0.007 0.000 0.298 354 F C 1.629 177.364 175.800 -0.108 0.000 1.104 354 F CA 1.391 59.342 58.000 -0.080 0.000 1.232 354 F CB -0.096 38.832 39.000 -0.121 0.000 0.987 354 F HN -0.108 nan 8.300 nan 0.000 0.475 355 L N -0.199 120.943 121.223 -0.134 0.000 2.275 355 L HA -0.113 4.223 4.340 -0.007 0.000 0.215 355 L C 0.777 177.501 176.870 -0.243 0.000 1.119 355 L CA 0.671 55.355 54.840 -0.260 0.000 0.790 355 L CB -0.842 41.077 42.059 -0.233 0.000 0.919 355 L HN 0.176 nan 8.230 nan 0.000 0.443 356 N N 0.000 118.592 118.700 -0.180 0.000 1.763 356 N HA 0.000 4.736 4.740 -0.007 0.000 0.220 356 N CA 0.000 52.967 53.050 -0.139 0.000 0.885 356 N CB 0.000 38.436 38.487 -0.085 0.000 1.341 356 N HN 0.000 nan 8.380 nan 0.000 0.667