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 2q8p_1_A DATA FIRST_RESID 32 DATA SEQUENCE GEFRIVPTTV ALTXTLDKLD LPIVGKPTSY KTLPNRYKDV PEIGQPXEPN DATA SEQUENCE VEAVKKLKPT HVLSVSTIKD EXQPFYKQLN XKGYFYDFDS LKGXQKSITQ DATA SEQUENCE LGDQFNRKAQ AKELNDHLNS VKQKIENKAA KQKKHPKVLI LXGVPGSYLV DATA SEQUENCE ATDKSYIGDL VKIAGGENVI KVKDRQYISS NTENLLNINP DIILRLPHGX DATA SEQUENCE PEEVKKXFQK EFKQNDIWKH FKAVKNNHVY DLEEVPFGIT ANVDADKAXT DATA SEQUENCE QLYDLFYK 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 32 G HA2 0.000 nan 3.960 nan 0.000 0.244 32 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 32 G C 0.000 174.645 174.900 -0.426 0.000 0.946 32 G CA 0.000 44.983 45.100 -0.194 0.000 0.502 33 E N 0.347 120.358 120.200 -0.315 0.000 2.383 33 E HA 0.512 4.861 4.350 -0.001 0.000 0.264 33 E C -0.929 175.477 176.600 -0.323 0.000 1.050 33 E CA -0.297 55.887 56.400 -0.360 0.000 0.896 33 E CB 0.699 30.314 29.700 -0.141 0.000 0.982 33 E HN 0.172 nan 8.360 nan 0.000 0.424 34 F N 1.394 121.388 119.950 0.074 0.000 2.399 34 F HA 0.402 4.928 4.527 -0.001 0.000 0.334 34 F C 0.474 176.283 175.800 0.015 0.000 1.097 34 F CA -0.578 57.474 58.000 0.087 0.000 1.076 34 F CB 1.062 40.079 39.000 0.029 0.000 1.162 34 F HN 0.132 nan 8.300 nan 0.000 0.495 35 R N 3.831 124.472 120.500 0.236 0.000 2.352 35 R HA 0.511 4.851 4.340 -0.001 0.000 0.304 35 R C -1.220 175.121 176.300 0.068 0.000 1.104 35 R CA -0.385 55.774 56.100 0.098 0.000 0.991 35 R CB 1.029 31.372 30.300 0.072 0.000 1.140 35 R HN 0.595 nan 8.270 nan 0.000 0.540 36 I N 2.427 122.964 120.570 -0.055 0.000 2.385 36 I HA 0.286 4.456 4.170 -0.001 0.000 0.294 36 I C 0.047 176.086 176.117 -0.129 0.000 0.988 36 I CA -1.007 60.206 61.300 -0.146 0.000 1.265 36 I CB 1.951 39.681 38.000 -0.450 0.000 1.388 36 I HN 0.171 nan 8.210 nan 0.000 0.480 37 V N 7.649 127.519 119.914 -0.073 0.000 2.380 37 V HA 0.566 4.685 4.120 -0.001 0.000 0.286 37 V C -2.579 173.470 176.094 -0.075 0.000 1.015 37 V CA -2.026 60.224 62.300 -0.084 0.000 0.834 37 V CB 1.666 33.467 31.823 -0.037 0.000 1.009 37 V HN 0.514 nan 8.190 nan 0.000 0.428 38 P HA 0.262 nan 4.420 nan 0.000 0.281 38 P C 0.618 177.847 177.300 -0.118 0.000 1.252 38 P CA 0.135 63.156 63.100 -0.132 0.000 0.778 38 P CB 1.403 32.984 31.700 -0.199 0.000 0.895 39 T N -1.351 113.148 114.554 -0.090 0.000 3.086 39 T HA 0.108 4.457 4.350 -0.001 0.000 0.250 39 T C 0.743 175.364 174.700 -0.132 0.000 1.074 39 T CA 0.202 62.227 62.100 -0.125 0.000 0.988 39 T CB -0.521 68.245 68.868 -0.170 0.000 0.988 39 T HN 0.533 nan 8.240 nan 0.000 0.530 40 T N -1.621 112.853 114.554 -0.133 0.000 2.924 40 T HA 0.599 4.949 4.350 -0.001 0.000 0.291 40 T C 1.135 175.746 174.700 -0.149 0.000 1.045 40 T CA -0.631 61.385 62.100 -0.140 0.000 1.015 40 T CB 1.843 70.621 68.868 -0.150 0.000 1.103 40 T HN -0.171 nan 8.240 nan 0.000 0.496 41 V N 1.632 121.469 119.914 -0.129 0.000 2.427 41 V HA -0.031 4.088 4.120 -0.001 0.000 0.248 41 V C 3.090 179.121 176.094 -0.105 0.000 1.051 41 V CA 2.233 64.469 62.300 -0.106 0.000 1.048 41 V CB -1.488 30.276 31.823 -0.097 0.000 0.666 41 V HN 1.070 nan 8.190 nan 0.000 0.456 42 A N -0.016 122.718 122.820 -0.144 0.000 1.877 42 A HA -0.182 4.137 4.320 -0.001 0.000 0.216 42 A C 2.221 179.668 177.584 -0.228 0.000 1.186 42 A CA 1.881 53.818 52.037 -0.167 0.000 0.620 42 A CB -0.601 18.264 19.000 -0.225 0.000 0.822 42 A HN 0.484 nan 8.150 nan 0.000 0.443 43 L N -0.204 120.802 121.223 -0.361 0.000 2.042 43 L HA -0.126 4.213 4.340 -0.001 0.000 0.210 43 L C 1.608 178.383 176.870 -0.159 0.000 1.076 43 L CA 1.034 55.693 54.840 -0.303 0.000 0.749 43 L CB -0.982 40.901 42.059 -0.294 0.000 0.893 43 L HN 0.301 nan 8.230 nan 0.000 0.432 47 L N 1.659 122.888 121.223 0.010 0.000 2.201 47 L HA 0.048 4.388 4.340 -0.001 0.000 0.212 47 L C 2.265 179.193 176.870 0.096 0.000 1.105 47 L CA 1.746 56.591 54.840 0.008 0.000 0.775 47 L CB -0.389 41.626 42.059 -0.072 0.000 0.913 47 L HN 0.321 nan 8.230 nan 0.000 0.440 48 D N 0.233 120.719 120.400 0.143 0.000 2.117 48 D HA -0.186 4.453 4.640 -0.001 0.000 0.198 48 D C 2.144 178.434 176.300 -0.017 0.000 0.982 48 D CA 1.121 55.142 54.000 0.034 0.000 0.828 48 D CB 0.209 40.983 40.800 -0.043 0.000 0.967 48 D HN -0.056 nan 8.370 nan 0.000 0.464 49 K N -0.306 120.093 120.400 -0.001 0.000 2.209 49 K HA -0.082 4.237 4.320 -0.001 0.000 0.204 49 K C 1.587 178.182 176.600 -0.008 0.000 1.048 49 K CA 0.462 56.742 56.287 -0.011 0.000 0.940 49 K CB -0.172 32.328 32.500 0.001 0.000 0.729 49 K HN 0.278 nan 8.250 nan 0.000 0.451 50 L N 0.856 122.081 121.223 0.003 0.000 2.591 50 L HA 0.000 4.340 4.340 -0.001 0.000 0.228 50 L C 0.037 176.910 176.870 0.006 0.000 1.133 50 L CA 0.593 55.437 54.840 0.006 0.000 0.880 50 L CB -0.686 41.378 42.059 0.010 0.000 1.033 50 L HN 0.212 nan 8.230 nan 0.000 0.450 51 D N -0.023 120.376 120.400 -0.001 0.000 2.746 51 D HA -0.235 4.405 4.640 -0.001 0.000 0.236 51 D C -0.417 175.891 176.300 0.014 0.000 1.129 51 D CA 0.578 54.574 54.000 -0.007 0.000 0.691 51 D CB -1.079 39.716 40.800 -0.009 0.000 1.077 51 D HN 0.150 nan 8.370 nan 0.000 0.432 52 L N 0.399 121.641 121.223 0.033 0.000 2.329 52 L HA 0.580 4.919 4.340 -0.001 0.000 0.279 52 L C -1.853 175.075 176.870 0.096 0.000 1.014 52 L CA -1.819 53.032 54.840 0.019 0.000 0.814 52 L CB 1.779 43.790 42.059 -0.081 0.000 1.257 52 L HN -0.124 nan 8.230 nan 0.000 0.424 53 P HA 0.309 nan 4.420 nan 0.000 0.274 53 P C -1.029 176.249 177.300 -0.036 0.000 1.231 53 P CA -0.224 62.936 63.100 0.099 0.000 0.790 53 P CB 0.743 32.477 31.700 0.057 0.000 0.951 54 I N -0.938 119.572 120.570 -0.101 0.000 3.042 54 I HA 0.528 4.698 4.170 -0.001 0.000 0.310 54 I C 0.520 176.544 176.117 -0.155 0.000 1.117 54 I CA -1.193 59.962 61.300 -0.241 0.000 1.003 54 I CB 2.412 40.105 38.000 -0.511 0.000 1.228 54 I HN 0.148 nan 8.210 nan 0.000 0.443 55 V N -0.295 119.540 119.914 -0.131 0.000 3.605 55 V HA 0.673 4.793 4.120 -0.001 0.000 0.284 55 V C 0.534 176.581 176.094 -0.077 0.000 1.386 55 V CA 0.641 62.896 62.300 -0.074 0.000 1.053 55 V CB -0.223 31.580 31.823 -0.034 0.000 0.857 55 V HN 1.043 nan 8.190 nan 0.000 0.436 56 G N 0.631 109.361 108.800 -0.117 0.000 2.692 56 G HA2 0.662 4.621 3.960 -0.001 0.000 0.291 56 G HA3 0.662 4.621 3.960 -0.001 0.000 0.291 56 G C -1.488 173.317 174.900 -0.158 0.000 1.423 56 G CA -0.652 44.386 45.100 -0.103 0.000 0.843 56 G HN 0.551 nan 8.290 nan 0.000 0.486 57 K N 0.104 120.424 120.400 -0.132 0.000 2.512 57 K HA 0.691 5.010 4.320 -0.001 0.000 0.263 57 K C -3.092 173.440 176.600 -0.113 0.000 0.966 57 K CA -1.865 54.330 56.287 -0.154 0.000 0.851 57 K CB 3.119 35.527 32.500 -0.154 0.000 1.395 57 K HN 0.319 nan 8.250 nan 0.000 0.440 58 P HA 0.026 nan 4.420 nan 0.000 0.272 58 P C -0.595 176.647 177.300 -0.096 0.000 1.223 58 P CA -0.080 62.952 63.100 -0.114 0.000 0.784 58 P CB 0.346 31.970 31.700 -0.128 0.000 0.923 59 T N 1.336 115.835 114.554 -0.093 0.000 2.737 59 T HA 0.356 4.706 4.350 -0.001 0.000 0.296 59 T C 0.252 174.885 174.700 -0.112 0.000 0.922 59 T CA 0.263 62.316 62.100 -0.078 0.000 1.079 59 T CB -0.224 68.609 68.868 -0.059 0.000 0.892 59 T HN 0.379 nan 8.240 nan 0.000 0.514 60 S N 1.791 117.422 115.700 -0.116 0.000 2.556 60 S HA 0.386 4.856 4.470 -0.001 0.000 0.271 60 S C 0.404 174.921 174.600 -0.138 0.000 1.135 60 S CA -0.907 57.161 58.200 -0.220 0.000 0.858 60 S CB 0.813 63.866 63.200 -0.244 0.000 1.114 60 S HN 0.742 nan 8.310 nan 0.000 0.468 61 Y N 1.672 121.958 120.300 -0.023 0.000 2.583 61 Y HA 0.449 4.999 4.550 -0.001 0.000 0.293 61 Y C 0.518 176.414 175.900 -0.008 0.000 1.157 61 Y CA -0.312 57.779 58.100 -0.016 0.000 1.315 61 Y CB -0.273 38.175 38.460 -0.020 0.000 1.021 61 Y HN 0.293 nan 8.280 nan 0.000 0.536 62 K N 1.174 121.541 120.400 -0.056 0.000 2.126 62 K HA 0.232 4.552 4.320 -0.001 0.000 0.257 62 K C -0.017 176.598 176.600 0.024 0.000 1.007 62 K CA -0.526 55.779 56.287 0.031 0.000 0.928 62 K CB 0.785 33.251 32.500 -0.057 0.000 1.013 62 K HN -0.030 nan 8.250 nan 0.000 0.473 63 T N 2.713 117.291 114.554 0.041 0.000 2.853 63 T HA 0.123 4.473 4.350 -0.001 0.000 0.298 63 T C 0.171 174.881 174.700 0.017 0.000 0.978 63 T CA -0.011 62.106 62.100 0.028 0.000 1.152 63 T CB -0.028 68.857 68.868 0.028 0.000 0.914 63 T HN 0.232 nan 8.240 nan 0.000 0.539 64 L N 4.696 125.932 121.223 0.021 0.000 2.334 64 L HA 0.473 4.812 4.340 -0.001 0.000 0.272 64 L C -1.911 174.978 176.870 0.031 0.000 1.020 64 L CA -2.609 52.256 54.840 0.042 0.000 0.812 64 L CB 0.871 42.970 42.059 0.066 0.000 1.264 64 L HN 0.372 nan 8.230 nan 0.000 0.439 65 P HA -0.001 nan 4.420 nan 0.000 0.265 65 P C 0.066 177.293 177.300 -0.123 0.000 1.187 65 P CA 0.133 63.179 63.100 -0.089 0.000 0.766 65 P CB 0.486 32.057 31.700 -0.214 0.000 0.820 66 N N 2.506 121.131 118.700 -0.124 0.000 2.289 66 N HA -0.186 4.554 4.740 -0.001 0.000 0.184 66 N C 1.573 177.007 175.510 -0.126 0.000 1.016 66 N CA 1.181 54.175 53.050 -0.093 0.000 0.872 66 N CB -0.117 38.323 38.487 -0.077 0.000 0.973 66 N HN 0.388 nan 8.380 nan 0.000 0.433 67 R N -1.398 118.945 120.500 -0.261 0.000 2.235 67 R HA -0.071 4.269 4.340 -0.001 0.000 0.213 67 R C 0.497 176.689 176.300 -0.180 0.000 1.059 67 R CA 1.049 56.984 56.100 -0.275 0.000 0.997 67 R CB -0.393 29.664 30.300 -0.406 0.000 0.884 67 R HN 0.254 nan 8.270 nan 0.000 0.462 68 Y N 2.163 122.444 120.300 -0.032 0.000 2.468 68 Y HA 0.201 4.751 4.550 -0.001 0.000 0.268 68 Y C 1.505 177.388 175.900 -0.029 0.000 1.177 68 Y CA -0.880 57.200 58.100 -0.034 0.000 1.265 68 Y CB 0.077 38.511 38.460 -0.043 0.000 1.103 68 Y HN 0.157 nan 8.280 nan 0.000 0.522 69 K N -0.445 120.007 120.400 0.087 0.000 2.127 69 K HA -0.217 4.103 4.320 -0.001 0.000 0.208 69 K C 0.416 177.043 176.600 0.046 0.000 1.047 69 K CA 2.240 58.557 56.287 0.049 0.000 0.927 69 K CB -0.136 32.374 32.500 0.016 0.000 0.716 69 K HN 0.120 nan 8.250 nan 0.000 0.450 70 D N 1.257 121.687 120.400 0.050 0.000 2.349 70 D HA 0.019 4.659 4.640 -0.001 0.000 0.214 70 D C 0.421 176.740 176.300 0.030 0.000 1.063 70 D CA 0.201 54.221 54.000 0.033 0.000 0.847 70 D CB 0.559 41.374 40.800 0.025 0.000 0.933 70 D HN 0.223 nan 8.370 nan 0.000 0.513 71 V N 0.652 120.591 119.914 0.043 0.000 2.775 71 V HA 0.346 4.466 4.120 -0.001 0.000 0.299 71 V C -2.524 173.564 176.094 -0.010 0.000 1.062 71 V CA -1.428 60.877 62.300 0.008 0.000 1.063 71 V CB 1.207 33.016 31.823 -0.024 0.000 0.994 71 V HN -0.172 nan 8.190 nan 0.000 0.483 72 P HA 0.304 nan 4.420 nan 0.000 0.274 72 P C -0.609 176.671 177.300 -0.034 0.000 1.231 72 P CA -0.220 62.868 63.100 -0.020 0.000 0.790 72 P CB 0.607 32.297 31.700 -0.016 0.000 0.951 73 E N 0.978 121.160 120.200 -0.029 0.000 2.331 73 E HA 0.172 4.522 4.350 -0.001 0.000 0.272 73 E C 0.529 177.107 176.600 -0.036 0.000 1.036 73 E CA -0.320 56.057 56.400 -0.039 0.000 0.864 73 E CB 0.402 30.083 29.700 -0.032 0.000 1.035 73 E HN 0.390 nan 8.360 nan 0.000 0.408 74 I N -0.772 119.770 120.570 -0.048 0.000 4.009 74 I HA 0.444 4.614 4.170 -0.001 0.000 0.331 74 I C 0.524 176.613 176.117 -0.047 0.000 1.462 74 I CA -0.223 61.056 61.300 -0.036 0.000 1.117 74 I CB 0.581 38.565 38.000 -0.027 0.000 1.091 74 I HN 0.569 nan 8.210 nan 0.000 0.410 75 G N 1.643 110.408 108.800 -0.058 0.000 2.479 75 G HA2 0.027 3.986 3.960 -0.001 0.000 0.686 75 G HA3 0.027 3.986 3.960 -0.001 0.000 0.686 75 G C -0.789 174.054 174.900 -0.094 0.000 1.295 75 G CA -0.490 44.571 45.100 -0.065 0.000 0.922 75 G HN 0.824 nan 8.290 nan 0.000 0.582 76 Q N 0.271 120.016 119.800 -0.091 0.000 2.352 76 Q HA 0.632 4.971 4.340 -0.001 0.000 0.260 76 Q C -2.072 173.851 176.000 -0.129 0.000 0.976 76 Q CA -0.877 54.865 55.803 -0.102 0.000 0.881 76 Q CB 0.593 29.284 28.738 -0.078 0.000 1.235 76 Q HN 0.459 nan 8.270 nan 0.000 0.419 80 P HA -0.029 nan 4.420 nan 0.000 0.268 80 P C -0.365 176.913 177.300 -0.036 0.000 1.208 80 P CA -0.301 62.629 63.100 -0.282 0.000 0.777 80 P CB 0.521 31.890 31.700 -0.552 0.000 0.875 81 N N 1.794 120.512 118.700 0.030 0.000 2.399 81 N HA -0.009 4.731 4.740 -0.001 0.000 0.259 81 N C 1.183 176.789 175.510 0.161 0.000 1.160 81 N CA 0.002 53.102 53.050 0.083 0.000 0.946 81 N CB 0.539 39.047 38.487 0.035 0.000 1.156 81 N HN 0.020 nan 8.380 nan 0.000 0.489 82 V N 4.065 124.097 119.914 0.196 0.000 2.324 82 V HA -0.240 3.879 4.120 -0.001 0.000 0.250 82 V C 2.280 178.390 176.094 0.026 0.000 1.060 82 V CA 1.809 64.170 62.300 0.101 0.000 1.042 82 V CB -0.398 31.431 31.823 0.011 0.000 0.650 82 V HN 0.717 nan 8.190 nan 0.000 0.450 83 E N -0.601 119.616 120.200 0.028 0.000 2.047 83 E HA -0.162 4.187 4.350 -0.001 0.000 0.191 83 E C 2.297 178.904 176.600 0.013 0.000 0.987 83 E CA 1.144 57.550 56.400 0.010 0.000 0.799 83 E CB -0.215 29.492 29.700 0.011 0.000 0.752 83 E HN 0.593 nan 8.360 nan 0.000 0.449 84 A N 0.390 123.224 122.820 0.023 0.000 1.930 84 A HA -0.120 4.200 4.320 -0.001 0.000 0.217 84 A C 2.342 179.938 177.584 0.020 0.000 1.175 84 A CA 1.052 53.099 52.037 0.018 0.000 0.627 84 A CB -0.428 18.581 19.000 0.015 0.000 0.815 84 A HN 0.169 nan 8.150 nan 0.000 0.443 85 V N 0.258 120.197 119.914 0.041 0.000 2.307 85 V HA -0.229 3.890 4.120 -0.001 0.000 0.245 85 V C 2.416 178.518 176.094 0.013 0.000 1.045 85 V CA 2.113 64.440 62.300 0.045 0.000 1.024 85 V CB -0.604 31.291 31.823 0.119 0.000 0.651 85 V HN 0.497 nan 8.190 nan 0.000 0.449 86 K N 0.115 120.511 120.400 -0.006 0.000 2.103 86 K HA -0.262 4.058 4.320 -0.001 0.000 0.207 86 K C 2.223 178.819 176.600 -0.007 0.000 1.048 86 K CA 1.521 57.798 56.287 -0.017 0.000 0.930 86 K CB -0.219 32.263 32.500 -0.031 0.000 0.716 86 K HN 0.253 nan 8.250 nan 0.000 0.444 87 K N 1.196 121.595 120.400 -0.002 0.000 2.152 87 K HA -0.070 4.249 4.320 -0.001 0.000 0.206 87 K C 1.609 178.209 176.600 -0.000 0.000 1.048 87 K CA 0.880 57.167 56.287 -0.001 0.000 0.933 87 K CB 0.028 32.528 32.500 0.000 0.000 0.721 87 K HN 0.065 nan 8.250 nan 0.000 0.447 88 L N 0.224 121.448 121.223 0.001 0.000 2.591 88 L HA 0.097 4.437 4.340 -0.001 0.000 0.228 88 L C -0.092 176.781 176.870 0.006 0.000 1.133 88 L CA -0.161 54.679 54.840 0.001 0.000 0.880 88 L CB -0.178 41.880 42.059 -0.002 0.000 1.033 88 L HN 0.044 nan 8.230 nan 0.000 0.450 89 K N 0.392 120.796 120.400 0.006 0.000 4.075 89 K HA -0.168 4.151 4.320 -0.001 0.000 0.278 89 K C -2.277 174.337 176.600 0.023 0.000 0.862 89 K CA 0.037 56.331 56.287 0.011 0.000 0.762 89 K CB -1.012 31.494 32.500 0.009 0.000 1.660 89 K HN 0.223 nan 8.250 nan 0.000 0.437 90 P HA 0.067 nan 4.420 nan 0.000 0.276 90 P C 0.620 177.961 177.300 0.067 0.000 1.244 90 P CA -0.281 62.850 63.100 0.052 0.000 0.801 90 P CB 1.362 33.093 31.700 0.052 0.000 1.006 91 T N -2.336 112.294 114.554 0.127 0.000 3.039 91 T HA 0.099 4.449 4.350 -0.001 0.000 0.250 91 T C 0.137 174.786 174.700 -0.085 0.000 1.052 91 T CA 0.696 62.862 62.100 0.110 0.000 1.125 91 T CB -0.518 68.548 68.868 0.330 0.000 0.908 91 T HN 0.499 nan 8.240 nan 0.000 0.473 92 H N -0.293 118.856 119.070 0.132 0.000 2.877 92 H HA 0.667 5.222 4.556 -0.001 0.000 0.347 92 H C -1.585 173.794 175.328 0.084 0.000 1.042 92 H CA -0.687 55.427 56.048 0.110 0.000 1.276 92 H CB 2.122 31.929 29.762 0.075 0.000 1.681 92 H HN 0.040 nan 8.280 nan 0.000 0.521 93 V N 5.189 125.266 119.914 0.271 0.000 2.378 93 V HA 0.339 4.458 4.120 -0.001 0.000 0.288 93 V C -0.435 175.889 176.094 0.383 0.000 1.016 93 V CA -0.637 61.826 62.300 0.271 0.000 0.840 93 V CB 1.193 33.171 31.823 0.259 0.000 0.994 93 V HN 0.536 nan 8.190 nan 0.000 0.431 94 L N 3.916 125.289 121.223 0.251 0.000 2.307 94 L HA 0.763 5.103 4.340 -0.001 0.000 0.284 94 L C 0.208 177.222 176.870 0.240 0.000 1.023 94 L CA 0.016 55.028 54.840 0.287 0.000 0.810 94 L CB 1.770 43.962 42.059 0.222 0.000 1.231 94 L HN 0.666 nan 8.230 nan 0.000 0.423 95 S N 1.460 117.308 115.700 0.246 0.000 2.900 95 S HA 0.841 5.311 4.470 -0.001 0.000 0.320 95 S C -0.988 173.772 174.600 0.267 0.000 1.130 95 S CA -0.485 57.845 58.200 0.216 0.000 0.863 95 S CB 2.097 65.504 63.200 0.344 0.000 1.295 95 S HN 0.452 nan 8.310 nan 0.000 0.596 96 V N 0.854 120.961 119.914 0.321 0.000 2.914 96 V HA 0.632 4.751 4.120 -0.001 0.000 0.314 96 V C 1.174 177.504 176.094 0.393 0.000 1.084 96 V CA 0.077 62.572 62.300 0.325 0.000 0.963 96 V CB 1.055 32.963 31.823 0.142 0.000 1.025 96 V HN 1.098 nan 8.190 nan 0.000 0.432 97 S N 1.477 117.383 115.700 0.343 0.000 2.392 97 S HA -0.256 4.214 4.470 -0.001 0.000 0.232 97 S C 1.547 176.227 174.600 0.135 0.000 1.041 97 S CA 2.292 60.621 58.200 0.215 0.000 1.026 97 S CB -1.282 62.032 63.200 0.190 0.000 0.845 97 S HN 1.075 nan 8.310 nan 0.000 0.465 98 T N 2.852 117.508 114.554 0.169 0.000 2.881 98 T HA 0.051 4.401 4.350 -0.001 0.000 0.270 98 T C 1.450 176.218 174.700 0.114 0.000 1.068 98 T CA 1.488 63.676 62.100 0.146 0.000 1.131 98 T CB -0.663 68.314 68.868 0.181 0.000 0.871 98 T HN 0.856 nan 8.240 nan 0.000 0.479 99 I N -1.525 119.114 120.570 0.114 0.000 3.658 99 I HA 0.486 4.655 4.170 -0.001 0.000 0.328 99 I C 1.454 177.593 176.117 0.038 0.000 1.567 99 I CA -0.624 60.728 61.300 0.087 0.000 1.078 99 I CB 0.172 38.237 38.000 0.108 0.000 1.267 99 I HN -0.095 nan 8.210 nan 0.000 0.495 100 K N 1.894 122.228 120.400 -0.111 0.000 2.020 100 K HA -0.217 4.102 4.320 -0.001 0.000 0.212 100 K C 1.259 177.606 176.600 -0.420 0.000 1.050 100 K CA 2.558 58.483 56.287 -0.603 0.000 0.929 100 K CB 0.052 32.066 32.500 -0.809 0.000 0.714 100 K HN 0.348 nan 8.250 nan 0.000 0.443 101 D N 1.031 121.305 120.400 -0.209 0.000 2.117 101 D HA -0.125 4.515 4.640 -0.001 0.000 0.197 101 D C 0.688 176.976 176.300 -0.020 0.000 0.987 101 D CA 1.037 54.971 54.000 -0.109 0.000 0.829 101 D CB -0.210 40.554 40.800 -0.061 0.000 0.961 101 D HN 0.450 nan 8.370 nan 0.000 0.460 105 P HA -0.151 nan 4.420 nan 0.000 0.215 105 P C 1.503 178.902 177.300 0.165 0.000 1.153 105 P CA 1.089 64.278 63.100 0.149 0.000 0.853 105 P CB -0.329 31.443 31.700 0.119 0.000 0.788 106 F N 0.517 120.510 119.950 0.072 0.000 2.025 106 F HA -0.268 4.258 4.527 -0.001 0.000 0.297 106 F C 2.388 178.162 175.800 -0.042 0.000 1.132 106 F CA 1.648 59.638 58.000 -0.017 0.000 1.191 106 F CB -1.408 37.540 39.000 -0.087 0.000 0.963 106 F HN -0.240 nan 8.300 nan 0.000 0.481 107 Y N 0.970 121.281 120.300 0.020 0.000 2.193 107 Y HA -0.247 4.303 4.550 -0.001 0.000 0.285 107 Y C 2.549 178.378 175.900 -0.119 0.000 1.166 107 Y CA 1.992 60.026 58.100 -0.110 0.000 1.181 107 Y CB -0.723 37.812 38.460 0.124 0.000 0.976 107 Y HN 0.087 nan 8.280 nan 0.000 0.520 108 K N 0.009 120.472 120.400 0.105 0.000 2.020 108 K HA -0.277 4.043 4.320 -0.001 0.000 0.212 108 K C 2.030 178.607 176.600 -0.039 0.000 1.050 108 K CA 2.094 58.406 56.287 0.040 0.000 0.929 108 K CB -0.335 32.197 32.500 0.053 0.000 0.714 108 K HN 0.475 nan 8.250 nan 0.000 0.443 109 Q N 0.293 120.038 119.800 -0.092 0.000 2.172 109 Q HA -0.114 4.226 4.340 -0.001 0.000 0.200 109 Q C 2.067 177.953 176.000 -0.189 0.000 0.964 109 Q CA 0.668 56.402 55.803 -0.116 0.000 0.855 109 Q CB -0.026 28.653 28.738 -0.099 0.000 0.918 109 Q HN 0.119 nan 8.270 nan 0.000 0.444 110 L N 1.048 122.059 121.223 -0.353 0.000 2.131 110 L HA -0.106 4.234 4.340 -0.001 0.000 0.210 110 L C 0.637 177.410 176.870 -0.161 0.000 1.092 110 L CA 1.422 56.048 54.840 -0.357 0.000 0.759 110 L CB -0.714 40.959 42.059 -0.644 0.000 0.903 110 L HN 0.368 nan 8.230 nan 0.000 0.435 114 G N 3.167 111.580 108.800 -0.646 0.000 2.361 114 G HA2 0.288 4.247 3.960 -0.001 0.000 0.260 114 G HA3 0.288 4.247 3.960 -0.001 0.000 0.260 114 G C -1.223 172.907 174.900 -1.284 0.000 1.261 114 G CA 0.082 44.319 45.100 -1.439 0.000 0.897 114 G HN 0.395 nan 8.290 nan 0.000 0.499 115 Y N 1.293 120.823 120.300 -1.283 0.000 2.328 115 Y HA 0.467 5.017 4.550 -0.001 0.000 0.336 115 Y C -0.577 174.703 175.900 -1.034 0.000 0.960 115 Y CA -0.715 56.877 58.100 -0.846 0.000 1.134 115 Y CB 1.940 40.181 38.460 -0.366 0.000 1.166 115 Y HN 0.451 nan 8.280 nan 0.000 0.464 116 F N 3.527 123.348 119.950 -0.215 0.000 2.686 116 F HA 0.339 4.866 4.527 -0.001 0.000 0.365 116 F C -0.972 174.802 175.800 -0.043 0.000 1.196 116 F CA -1.415 56.551 58.000 -0.057 0.000 1.198 116 F CB 0.007 38.981 39.000 -0.043 0.000 1.454 116 F HN 0.374 nan 8.300 nan 0.000 0.539 117 Y N 0.739 121.229 120.300 0.316 0.000 2.511 117 Y HA 0.086 4.636 4.550 -0.001 0.000 0.332 117 Y C 0.949 177.100 175.900 0.419 0.000 1.177 117 Y CA -0.334 57.981 58.100 0.358 0.000 1.422 117 Y CB 0.329 39.075 38.460 0.478 0.000 1.271 117 Y HN 0.351 nan 8.280 nan 0.000 0.550 118 D N 3.259 123.899 120.400 0.399 0.000 2.346 118 D HA 0.002 4.642 4.640 -0.001 0.000 0.260 118 D C -0.773 175.665 176.300 0.230 0.000 1.252 118 D CA 0.498 54.657 54.000 0.265 0.000 0.895 118 D CB -0.178 40.697 40.800 0.125 0.000 1.097 118 D HN 0.480 nan 8.370 nan 0.000 0.489 119 F N 2.000 122.012 119.950 0.103 0.000 2.850 119 F HA 0.190 4.716 4.527 -0.001 0.000 0.329 119 F C 1.024 176.841 175.800 0.027 0.000 1.182 119 F CA -0.568 57.454 58.000 0.036 0.000 1.270 119 F CB 0.893 39.902 39.000 0.015 0.000 0.979 119 F HN 0.239 nan 8.300 nan 0.000 0.506 120 D N -0.104 120.395 120.400 0.165 0.000 2.369 120 D HA 0.103 4.743 4.640 -0.001 0.000 0.211 120 D C 0.525 176.929 176.300 0.173 0.000 1.077 120 D CA 0.600 54.700 54.000 0.166 0.000 0.842 120 D CB 0.590 41.461 40.800 0.118 0.000 0.947 120 D HN 0.290 nan 8.370 nan 0.000 0.509 121 S N -1.221 114.558 115.700 0.132 0.000 2.611 121 S HA 0.224 4.694 4.470 -0.001 0.000 0.268 121 S C 0.525 175.176 174.600 0.084 0.000 1.156 121 S CA -0.746 57.547 58.200 0.155 0.000 0.817 121 S CB 1.121 64.374 63.200 0.088 0.000 1.122 121 S HN -0.211 nan 8.310 nan 0.000 0.466 122 L N 1.583 122.874 121.223 0.112 0.000 1.994 122 L HA -0.024 4.316 4.340 -0.001 0.000 0.208 122 L C 2.668 179.525 176.870 -0.021 0.000 1.071 122 L CA 2.261 57.128 54.840 0.045 0.000 0.745 122 L CB -1.291 40.807 42.059 0.065 0.000 0.892 122 L HN 0.990 nan 8.230 nan 0.000 0.431 123 K N -0.364 120.034 120.400 -0.004 0.000 2.032 123 K HA -0.125 4.194 4.320 -0.001 0.000 0.209 123 K C 1.170 177.746 176.600 -0.039 0.000 1.048 123 K CA 1.048 57.325 56.287 -0.017 0.000 0.927 123 K CB -0.324 32.176 32.500 0.000 0.000 0.712 123 K HN 0.352 nan 8.250 nan 0.000 0.441 127 K N 1.510 121.874 120.400 -0.059 0.000 2.026 127 K HA -0.028 4.291 4.320 -0.001 0.000 0.208 127 K C 1.903 178.513 176.600 0.017 0.000 1.048 127 K CA 1.950 58.228 56.287 -0.013 0.000 0.929 127 K CB 0.080 32.583 32.500 0.004 0.000 0.713 127 K HN 0.054 nan 8.250 nan 0.000 0.439 128 S N 1.179 116.885 115.700 0.009 0.000 2.365 128 S HA -0.169 4.300 4.470 -0.001 0.000 0.225 128 S C 1.920 176.522 174.600 0.003 0.000 1.039 128 S CA 1.632 59.896 58.200 0.107 0.000 1.033 128 S CB -0.337 62.904 63.200 0.068 0.000 0.887 128 S HN 0.288 nan 8.310 nan 0.000 0.447 129 I N 1.349 121.875 120.570 -0.072 0.000 2.179 129 I HA -0.203 3.966 4.170 -0.001 0.000 0.242 129 I C 2.565 178.668 176.117 -0.024 0.000 1.088 129 I CA 1.230 62.500 61.300 -0.050 0.000 1.357 129 I CB -0.809 37.157 38.000 -0.056 0.000 1.051 129 I HN 0.273 nan 8.210 nan 0.000 0.409 130 T N -0.141 114.403 114.554 -0.016 0.000 2.746 130 T HA -0.283 4.066 4.350 -0.001 0.000 0.267 130 T C 1.838 176.537 174.700 -0.003 0.000 1.039 130 T CA 1.590 63.686 62.100 -0.007 0.000 1.142 130 T CB -0.278 68.588 68.868 -0.003 0.000 0.866 130 T HN 0.428 nan 8.240 nan 0.000 0.444 131 Q N 0.423 120.239 119.800 0.027 0.000 2.020 131 Q HA -0.091 4.249 4.340 -0.001 0.000 0.202 131 Q C 2.358 178.344 176.000 -0.022 0.000 0.982 131 Q CA 1.312 57.143 55.803 0.046 0.000 0.838 131 Q CB -0.336 28.502 28.738 0.167 0.000 0.899 131 Q HN 0.483 nan 8.270 nan 0.000 0.423 132 L N 0.085 121.292 121.223 -0.028 0.000 2.013 132 L HA -0.198 4.142 4.340 -0.001 0.000 0.212 132 L C 2.508 179.345 176.870 -0.056 0.000 1.073 132 L CA 1.360 56.157 54.840 -0.072 0.000 0.753 132 L CB -0.949 41.071 42.059 -0.065 0.000 0.890 132 L HN 0.439 nan 8.230 nan 0.000 0.432 133 G N -0.422 108.360 108.800 -0.031 0.000 2.476 133 G HA2 -0.291 3.668 3.960 -0.001 0.000 0.218 133 G HA3 -0.291 3.668 3.960 -0.001 0.000 0.218 133 G C 1.154 176.020 174.900 -0.057 0.000 1.164 133 G CA 1.136 46.224 45.100 -0.020 0.000 0.768 133 G HN 0.315 nan 8.290 nan 0.000 0.560 134 D N 0.225 120.575 120.400 -0.083 0.000 2.117 134 D HA -0.059 4.581 4.640 -0.001 0.000 0.197 134 D C 2.732 178.914 176.300 -0.197 0.000 0.987 134 D CA 0.868 54.810 54.000 -0.097 0.000 0.829 134 D CB -0.283 40.477 40.800 -0.066 0.000 0.961 134 D HN 0.413 nan 8.370 nan 0.000 0.460 135 Q N -0.947 118.612 119.800 -0.402 0.000 2.119 135 Q HA -0.039 4.300 4.340 -0.001 0.000 0.201 135 Q C 0.988 176.404 176.000 -0.975 0.000 0.972 135 Q CA 0.894 56.212 55.803 -0.809 0.000 0.847 135 Q CB 0.005 27.867 28.738 -1.459 0.000 0.903 135 Q HN 0.355 nan 8.270 nan 0.000 0.433 136 F N -0.227 119.494 119.950 -0.382 0.000 2.735 136 F HA 0.241 4.767 4.527 -0.001 0.000 0.304 136 F C 0.053 175.794 175.800 -0.098 0.000 1.119 136 F CA -0.695 57.016 58.000 -0.482 0.000 1.280 136 F CB 0.370 39.055 39.000 -0.524 0.000 0.994 136 F HN -0.034 nan 8.300 nan 0.000 0.520 137 N N 2.345 121.094 118.700 0.081 0.000 2.696 137 N HA -0.223 4.517 4.740 -0.001 0.000 0.256 137 N C -0.377 175.183 175.510 0.084 0.000 1.031 137 N CA 0.287 53.399 53.050 0.104 0.000 0.730 137 N CB -0.407 38.181 38.487 0.168 0.000 0.894 137 N HN 0.158 nan 8.380 nan 0.000 0.544 138 R N 0.398 120.930 120.500 0.053 0.000 2.617 138 R HA 0.132 4.472 4.340 -0.001 0.000 0.432 138 R C 1.201 177.514 176.300 0.021 0.000 1.018 138 R CA -0.282 55.843 56.100 0.041 0.000 1.077 138 R CB 0.013 30.342 30.300 0.048 0.000 1.394 138 R HN 0.438 nan 8.270 nan 0.000 0.608 139 K N 0.995 121.405 120.400 0.016 0.000 2.057 139 K HA -0.061 4.258 4.320 -0.001 0.000 0.207 139 K C 1.694 178.298 176.600 0.007 0.000 1.049 139 K CA 1.729 58.020 56.287 0.007 0.000 0.931 139 K CB 0.205 32.709 32.500 0.006 0.000 0.714 139 K HN 0.172 nan 8.250 nan 0.000 0.440 140 A N 0.844 123.670 122.820 0.010 0.000 1.902 140 A HA -0.207 4.113 4.320 -0.001 0.000 0.217 140 A C 2.024 179.611 177.584 0.005 0.000 1.181 140 A CA 1.578 53.619 52.037 0.007 0.000 0.623 140 A CB -0.528 18.477 19.000 0.008 0.000 0.818 140 A HN 0.403 nan 8.150 nan 0.000 0.443 141 Q N -0.303 119.501 119.800 0.007 0.000 2.079 141 Q HA 0.037 4.377 4.340 -0.001 0.000 0.200 141 Q C 2.318 178.320 176.000 0.004 0.000 0.974 141 Q CA 1.734 57.539 55.803 0.003 0.000 0.840 141 Q CB -0.538 28.202 28.738 0.005 0.000 0.898 141 Q HN 0.658 nan 8.270 nan 0.000 0.430 142 A N 1.011 123.834 122.820 0.005 0.000 1.902 142 A HA -0.241 4.078 4.320 -0.001 0.000 0.217 142 A C 2.008 179.594 177.584 0.003 0.000 1.181 142 A CA 1.730 53.768 52.037 0.002 0.000 0.623 142 A CB -0.505 18.494 19.000 -0.002 0.000 0.818 142 A HN 0.283 nan 8.150 nan 0.000 0.443 143 K N -0.140 120.262 120.400 0.004 0.000 2.057 143 K HA -0.214 4.106 4.320 -0.001 0.000 0.207 143 K C 2.056 178.663 176.600 0.013 0.000 1.049 143 K CA 1.693 57.984 56.287 0.006 0.000 0.931 143 K CB -0.206 32.297 32.500 0.005 0.000 0.714 143 K HN 0.623 nan 8.250 nan 0.000 0.440 144 E N 0.479 120.686 120.200 0.012 0.000 2.058 144 E HA -0.234 4.116 4.350 -0.001 0.000 0.194 144 E C 2.109 178.731 176.600 0.037 0.000 0.997 144 E CA 1.313 57.723 56.400 0.017 0.000 0.801 144 E CB -0.113 29.587 29.700 0.001 0.000 0.746 144 E HN 0.290 nan 8.360 nan 0.000 0.450 145 L N 1.623 122.863 121.223 0.030 0.000 2.017 145 L HA -0.161 4.178 4.340 -0.001 0.000 0.208 145 L C 1.832 178.743 176.870 0.067 0.000 1.073 145 L CA 1.774 56.646 54.840 0.053 0.000 0.745 145 L CB -0.700 41.376 42.059 0.028 0.000 0.894 145 L HN 0.109 nan 8.230 nan 0.000 0.432 146 N N 0.225 118.942 118.700 0.029 0.000 2.104 146 N HA -0.203 4.537 4.740 -0.001 0.000 0.190 146 N C 1.524 177.044 175.510 0.018 0.000 1.024 146 N CA 1.677 54.733 53.050 0.011 0.000 0.853 146 N CB -0.469 38.015 38.487 -0.004 0.000 1.008 146 N HN 0.432 nan 8.380 nan 0.000 0.424 147 D N -0.680 119.739 120.400 0.032 0.000 2.144 147 D HA -0.138 4.502 4.640 -0.001 0.000 0.199 147 D C 1.867 178.196 176.300 0.049 0.000 0.984 147 D CA 0.991 55.009 54.000 0.031 0.000 0.834 147 D CB -0.337 40.483 40.800 0.034 0.000 0.955 147 D HN 0.467 nan 8.370 nan 0.000 0.465 148 H N 0.013 119.074 119.070 -0.014 0.000 2.299 148 H HA -0.043 4.513 4.556 -0.001 0.000 0.302 148 H C 1.833 177.153 175.328 -0.014 0.000 1.078 148 H CA 1.108 57.148 56.048 -0.014 0.000 1.323 148 H CB -0.356 29.398 29.762 -0.014 0.000 1.381 148 H HN -0.050 nan 8.280 nan 0.000 0.498 149 L N 1.077 122.228 121.223 -0.119 0.000 2.042 149 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 149 L C 2.027 178.819 176.870 -0.131 0.000 1.076 149 L CA 1.763 56.508 54.840 -0.158 0.000 0.749 149 L CB -1.432 40.603 42.059 -0.040 0.000 0.893 149 L HN 0.470 nan 8.230 nan 0.000 0.432 150 N N -1.456 117.197 118.700 -0.077 0.000 2.104 150 N HA -0.209 4.530 4.740 -0.001 0.000 0.190 150 N C 2.003 177.468 175.510 -0.074 0.000 1.024 150 N CA 1.304 54.319 53.050 -0.058 0.000 0.853 150 N CB -0.040 38.428 38.487 -0.033 0.000 1.008 150 N HN 0.261 nan 8.380 nan 0.000 0.424 151 S N 0.200 115.845 115.700 -0.092 0.000 2.368 151 S HA -0.059 4.410 4.470 -0.001 0.000 0.224 151 S C 1.989 176.516 174.600 -0.121 0.000 1.029 151 S CA 0.736 58.883 58.200 -0.088 0.000 0.988 151 S CB -0.188 62.973 63.200 -0.064 0.000 0.838 151 S HN 0.082 nan 8.310 nan 0.000 0.462 152 V N 1.983 121.779 119.914 -0.196 0.000 2.307 152 V HA -0.112 4.008 4.120 -0.001 0.000 0.245 152 V C 2.553 178.571 176.094 -0.126 0.000 1.045 152 V CA 2.108 64.297 62.300 -0.186 0.000 1.024 152 V CB -0.693 30.966 31.823 -0.274 0.000 0.651 152 V HN 0.509 nan 8.190 nan 0.000 0.449 153 K N -0.125 120.212 120.400 -0.105 0.000 2.020 153 K HA -0.328 3.992 4.320 -0.001 0.000 0.212 153 K C 2.317 178.881 176.600 -0.060 0.000 1.050 153 K CA 2.288 58.537 56.287 -0.063 0.000 0.929 153 K CB -0.189 32.286 32.500 -0.041 0.000 0.714 153 K HN 0.367 nan 8.250 nan 0.000 0.443 154 Q N 1.311 121.074 119.800 -0.061 0.000 2.084 154 Q HA -0.188 4.152 4.340 -0.001 0.000 0.202 154 Q C 1.889 177.849 176.000 -0.067 0.000 0.978 154 Q CA 2.007 57.779 55.803 -0.051 0.000 0.844 154 Q CB -0.180 28.532 28.738 -0.044 0.000 0.898 154 Q HN 0.320 nan 8.270 nan 0.000 0.426 155 K N -0.275 120.073 120.400 -0.087 0.000 2.026 155 K HA -0.146 4.174 4.320 -0.001 0.000 0.208 155 K C 1.789 178.289 176.600 -0.167 0.000 1.048 155 K CA 1.534 57.754 56.287 -0.111 0.000 0.929 155 K CB -0.225 32.210 32.500 -0.108 0.000 0.713 155 K HN 0.259 nan 8.250 nan 0.000 0.439 156 I N 1.960 122.424 120.570 -0.178 0.000 2.202 156 I HA -0.193 3.977 4.170 -0.001 0.000 0.242 156 I C 2.175 178.195 176.117 -0.162 0.000 1.091 156 I CA 1.446 62.590 61.300 -0.259 0.000 1.368 156 I CB -1.085 36.818 38.000 -0.161 0.000 1.058 156 I HN 0.323 nan 8.210 nan 0.000 0.410 157 E N 0.776 120.938 120.200 -0.063 0.000 2.110 157 E HA -0.225 4.124 4.350 -0.001 0.000 0.193 157 E C 1.891 178.482 176.600 -0.014 0.000 0.988 157 E CA 1.087 57.485 56.400 -0.004 0.000 0.804 157 E CB -0.097 29.604 29.700 0.001 0.000 0.745 157 E HN 0.447 nan 8.360 nan 0.000 0.458 158 N N 0.915 119.583 118.700 -0.052 0.000 2.120 158 N HA -0.137 4.602 4.740 -0.001 0.000 0.188 158 N C 1.484 176.959 175.510 -0.059 0.000 1.024 158 N CA 1.077 54.099 53.050 -0.048 0.000 0.852 158 N CB -0.056 38.397 38.487 -0.057 0.000 1.003 158 N HN 0.135 nan 8.380 nan 0.000 0.424 159 K N 0.544 120.863 120.400 -0.134 0.000 2.025 159 K HA 0.040 4.360 4.320 -0.001 0.000 0.207 159 K C 2.057 178.651 176.600 -0.010 0.000 1.049 159 K CA 1.165 57.359 56.287 -0.155 0.000 0.933 159 K CB -0.179 32.035 32.500 -0.478 0.000 0.714 159 K HN 0.119 nan 8.250 nan 0.000 0.438 160 A N 1.770 124.638 122.820 0.081 0.000 1.908 160 A HA -0.156 4.164 4.320 -0.001 0.000 0.218 160 A C 2.409 180.127 177.584 0.223 0.000 1.181 160 A CA 1.917 54.111 52.037 0.262 0.000 0.627 160 A CB -0.726 18.498 19.000 0.374 0.000 0.818 160 A HN 0.347 nan 8.150 nan 0.000 0.445 161 A N -0.094 122.807 122.820 0.134 0.000 1.940 161 A HA -0.196 4.123 4.320 -0.001 0.000 0.219 161 A C 2.028 179.664 177.584 0.088 0.000 1.176 161 A CA 1.905 54.012 52.037 0.116 0.000 0.631 161 A CB -0.415 18.616 19.000 0.053 0.000 0.814 161 A HN 0.576 nan 8.150 nan 0.000 0.446 162 K N -0.252 120.165 120.400 0.028 0.000 2.459 162 K HA 0.044 4.363 4.320 -0.001 0.000 0.193 162 K C 0.198 176.765 176.600 -0.055 0.000 1.030 162 K CA 0.087 56.370 56.287 -0.007 0.000 1.026 162 K CB 0.113 32.601 32.500 -0.020 0.000 0.809 162 K HN 0.422 nan 8.250 nan 0.000 0.504 163 Q N 1.086 120.813 119.800 -0.123 0.000 2.352 163 Q HA 0.020 4.360 4.340 -0.001 0.000 0.260 163 Q C 0.863 176.737 176.000 -0.211 0.000 0.976 163 Q CA 0.343 55.973 55.803 -0.289 0.000 0.881 163 Q CB 1.386 29.720 28.738 -0.674 0.000 1.235 163 Q HN -0.053 nan 8.270 nan 0.000 0.419 164 K N 1.857 122.166 120.400 -0.151 0.000 2.116 164 K HA 0.021 4.340 4.320 -0.001 0.000 0.203 164 K C -0.015 176.536 176.600 -0.082 0.000 1.052 164 K CA 1.058 57.303 56.287 -0.071 0.000 0.952 164 K CB 0.471 32.952 32.500 -0.032 0.000 0.729 164 K HN 0.409 nan 8.250 nan 0.000 0.446 165 K N 0.333 120.655 120.400 -0.129 0.000 2.208 165 K HA 0.270 4.590 4.320 -0.001 0.000 0.247 165 K C -0.825 175.640 176.600 -0.226 0.000 0.953 165 K CA -0.666 55.573 56.287 -0.080 0.000 0.837 165 K CB 1.644 34.140 32.500 -0.007 0.000 1.131 165 K HN 0.073 nan 8.250 nan 0.000 0.431 166 H N 2.130 121.254 119.070 0.090 0.000 2.744 166 H HA 0.236 4.792 4.556 -0.001 0.000 0.339 166 H C -2.375 172.910 175.328 -0.072 0.000 1.004 166 H CA -1.838 54.250 56.048 0.068 0.000 1.257 166 H CB 1.738 31.545 29.762 0.074 0.000 1.552 166 H HN 0.449 nan 8.280 nan 0.000 0.522 167 P HA 0.122 nan 4.420 nan 0.000 0.275 167 P C -0.279 176.906 177.300 -0.191 0.000 1.227 167 P CA -0.436 62.513 63.100 -0.251 0.000 0.781 167 P CB 1.634 33.011 31.700 -0.539 0.000 0.906 168 K N 1.431 121.767 120.400 -0.107 0.000 2.249 168 K HA 0.420 4.739 4.320 -0.001 0.000 0.280 168 K C -0.404 176.152 176.600 -0.072 0.000 1.033 168 K CA -0.636 55.616 56.287 -0.058 0.000 0.946 168 K CB 0.944 33.440 32.500 -0.006 0.000 1.005 168 K HN 0.244 nan 8.250 nan 0.000 0.469 169 V N 3.948 123.835 119.914 -0.044 0.000 2.656 169 V HA 0.313 4.433 4.120 -0.001 0.000 0.307 169 V C -0.958 175.176 176.094 0.067 0.000 1.051 169 V CA -1.086 61.201 62.300 -0.021 0.000 0.893 169 V CB 1.782 33.572 31.823 -0.056 0.000 0.999 169 V HN 0.554 nan 8.190 nan 0.000 0.426 170 L N 6.057 127.343 121.223 0.104 0.000 2.313 170 L HA 0.707 5.047 4.340 -0.001 0.000 0.283 170 L C -0.757 176.180 176.870 0.111 0.000 1.013 170 L CA 0.127 55.053 54.840 0.143 0.000 0.816 170 L CB 1.241 43.428 42.059 0.215 0.000 1.236 170 L HN 0.574 nan 8.230 nan 0.000 0.419 171 I N 6.336 126.984 120.570 0.130 0.000 2.355 171 I HA 0.380 4.550 4.170 -0.001 0.000 0.288 171 I C -0.297 175.918 176.117 0.165 0.000 0.999 171 I CA -0.330 61.040 61.300 0.117 0.000 1.163 171 I CB 1.139 39.222 38.000 0.138 0.000 1.316 171 I HN 0.523 nan 8.210 nan 0.000 0.454 175 V N -0.776 119.138 119.914 0.001 0.000 3.113 175 V HA 0.937 5.057 4.120 -0.001 0.000 0.316 175 V C -2.670 173.418 176.094 -0.009 0.000 1.125 175 V CA -3.103 59.232 62.300 0.058 0.000 1.026 175 V CB 1.952 33.825 31.823 0.084 0.000 1.080 175 V HN 0.523 nan 8.190 nan 0.000 0.444 176 P HA 0.316 nan 4.420 nan 0.000 0.260 176 P C 0.938 178.226 177.300 -0.019 0.000 1.185 176 P CA 1.970 65.058 63.100 -0.020 0.000 0.763 176 P CB 0.451 32.145 31.700 -0.010 0.000 0.776 177 G N 2.363 111.143 108.800 -0.033 0.000 2.284 177 G HA2 -0.199 3.761 3.960 -0.001 0.000 0.230 177 G HA3 -0.199 3.761 3.960 -0.001 0.000 0.230 177 G C 0.186 175.069 174.900 -0.029 0.000 1.021 177 G CA 0.293 45.378 45.100 -0.025 0.000 0.619 177 G HN 0.922 nan 8.290 nan 0.000 0.510 178 S N -1.047 114.629 115.700 -0.039 0.000 2.643 178 S HA 0.736 5.206 4.470 -0.001 0.000 0.270 178 S C -0.898 173.693 174.600 -0.016 0.000 1.166 178 S CA -0.219 57.953 58.200 -0.046 0.000 0.815 178 S CB 1.781 64.938 63.200 -0.072 0.000 1.139 178 S HN 1.868 nan 8.310 nan 0.000 0.472 179 Y N -0.318 119.957 120.300 -0.043 0.000 2.499 179 Y HA 0.887 5.437 4.550 -0.001 0.000 0.347 179 Y C -1.293 174.671 175.900 0.105 0.000 0.987 179 Y CA -1.384 56.721 58.100 0.008 0.000 1.044 179 Y CB 0.792 39.285 38.460 0.054 0.000 1.245 179 Y HN 0.731 nan 8.280 nan 0.000 0.461 180 L N 2.370 123.744 121.223 0.252 0.000 2.298 180 L HA 0.810 5.149 4.340 -0.001 0.000 0.268 180 L C -0.869 176.236 176.870 0.391 0.000 1.010 180 L CA -1.648 53.325 54.840 0.222 0.000 0.812 180 L CB 1.897 44.058 42.059 0.169 0.000 1.331 180 L HN 0.536 nan 8.230 nan 0.000 0.450 181 V N 0.657 120.773 119.914 0.336 0.000 2.417 181 V HA 0.600 4.720 4.120 -0.001 0.000 0.291 181 V C 0.127 176.416 176.094 0.325 0.000 1.024 181 V CA -0.725 61.776 62.300 0.335 0.000 0.861 181 V CB 1.451 33.440 31.823 0.276 0.000 0.985 181 V HN 0.804 nan 8.190 nan 0.000 0.436 182 A N 3.645 126.659 122.820 0.323 0.000 2.363 182 A HA 0.698 5.017 4.320 -0.001 0.000 0.270 182 A C 0.581 178.218 177.584 0.088 0.000 1.121 182 A CA 0.020 52.202 52.037 0.243 0.000 0.800 182 A CB 0.522 19.703 19.000 0.302 0.000 1.052 182 A HN 0.995 nan 8.150 nan 0.000 0.493 183 T N -0.782 113.753 114.554 -0.031 0.000 2.884 183 T HA 0.342 4.692 4.350 -0.001 0.000 0.277 183 T C 0.340 175.028 174.700 -0.021 0.000 0.976 183 T CA -0.211 61.882 62.100 -0.011 0.000 0.956 183 T CB 0.691 69.545 68.868 -0.024 0.000 1.113 183 T HN 0.430 nan 8.240 nan 0.000 0.554 184 D N -0.350 120.052 120.400 0.003 0.000 2.265 184 D HA -0.078 4.562 4.640 -0.001 0.000 0.208 184 D C 1.633 177.931 176.300 -0.004 0.000 0.977 184 D CA 1.010 55.016 54.000 0.009 0.000 0.871 184 D CB -0.060 40.750 40.800 0.017 0.000 0.925 184 D HN 0.626 nan 8.370 nan 0.000 0.485 185 K N 0.665 121.045 120.400 -0.032 0.000 2.432 185 K HA -0.015 4.304 4.320 -0.001 0.000 0.196 185 K C 0.451 177.014 176.600 -0.061 0.000 1.038 185 K CA 0.024 56.288 56.287 -0.037 0.000 0.986 185 K CB 0.279 32.752 32.500 -0.046 0.000 0.782 185 K HN 0.162 nan 8.250 nan 0.000 0.485 186 S N -1.018 114.611 115.700 -0.119 0.000 2.672 186 S HA 0.023 4.492 4.470 -0.001 0.000 0.276 186 S C 0.834 175.486 174.600 0.086 0.000 1.207 186 S CA -0.828 57.291 58.200 -0.134 0.000 1.002 186 S CB 0.726 63.684 63.200 -0.404 0.000 0.998 186 S HN 0.265 nan 8.310 nan 0.000 0.542 187 Y N 1.810 122.146 120.300 0.060 0.000 2.145 187 Y HA -0.105 4.444 4.550 -0.001 0.000 0.286 187 Y C 1.918 177.896 175.900 0.130 0.000 1.145 187 Y CA 1.767 59.931 58.100 0.107 0.000 1.148 187 Y CB -0.678 37.874 38.460 0.154 0.000 0.981 187 Y HN 0.702 nan 8.280 nan 0.000 0.507 188 I N 0.905 121.476 120.570 0.002 0.000 2.264 188 I HA -0.138 4.032 4.170 -0.001 0.000 0.248 188 I C 2.474 178.583 176.117 -0.013 0.000 1.111 188 I CA 1.882 63.145 61.300 -0.060 0.000 1.382 188 I CB -1.214 36.868 38.000 0.137 0.000 1.060 188 I HN 0.322 nan 8.210 nan 0.000 0.418 189 G N -0.389 108.429 108.800 0.031 0.000 2.446 189 G HA2 -0.361 3.598 3.960 -0.001 0.000 0.217 189 G HA3 -0.361 3.598 3.960 -0.001 0.000 0.217 189 G C 1.490 176.409 174.900 0.032 0.000 1.168 189 G CA 1.151 46.273 45.100 0.038 0.000 0.771 189 G HN 0.436 nan 8.290 nan 0.000 0.551 190 D N 0.181 120.593 120.400 0.020 0.000 2.117 190 D HA -0.048 4.592 4.640 -0.001 0.000 0.197 190 D C 2.672 178.976 176.300 0.007 0.000 0.987 190 D CA 0.513 54.532 54.000 0.031 0.000 0.829 190 D CB -0.263 40.583 40.800 0.076 0.000 0.961 190 D HN 0.305 nan 8.370 nan 0.000 0.460 191 L N -0.406 120.764 121.223 -0.088 0.000 2.012 191 L HA -0.184 4.155 4.340 -0.001 0.000 0.210 191 L C 2.598 179.490 176.870 0.036 0.000 1.073 191 L CA 0.720 55.512 54.840 -0.081 0.000 0.748 191 L CB -0.501 41.439 42.059 -0.198 0.000 0.891 191 L HN 0.019 nan 8.230 nan 0.000 0.431 192 V N 0.077 120.043 119.914 0.086 0.000 2.332 192 V HA -0.346 3.774 4.120 -0.001 0.000 0.248 192 V C 2.587 178.836 176.094 0.260 0.000 1.055 192 V CA 2.127 64.576 62.300 0.249 0.000 1.038 192 V CB -0.484 31.482 31.823 0.238 0.000 0.651 192 V HN 0.430 nan 8.190 nan 0.000 0.450 193 K N -0.068 120.420 120.400 0.147 0.000 2.026 193 K HA -0.159 4.160 4.320 -0.001 0.000 0.208 193 K C 2.022 178.703 176.600 0.135 0.000 1.048 193 K CA 1.814 58.172 56.287 0.119 0.000 0.929 193 K CB -0.317 32.224 32.500 0.069 0.000 0.713 193 K HN 0.400 nan 8.250 nan 0.000 0.439 194 I N 0.866 121.504 120.570 0.112 0.000 2.208 194 I HA -0.274 3.896 4.170 -0.001 0.000 0.245 194 I C 2.119 178.342 176.117 0.176 0.000 1.097 194 I CA 1.409 62.771 61.300 0.104 0.000 1.363 194 I CB -0.256 37.781 38.000 0.062 0.000 1.051 194 I HN 0.267 nan 8.210 nan 0.000 0.413 195 A N 0.068 123.029 122.820 0.234 0.000 2.235 195 A HA 0.258 4.577 4.320 -0.001 0.000 0.208 195 A C 1.776 179.740 177.584 0.635 0.000 1.172 195 A CA 0.850 53.110 52.037 0.372 0.000 0.786 195 A CB -0.716 18.344 19.000 0.101 0.000 0.804 195 A HN 0.638 nan 8.150 nan 0.000 0.479 196 G N -2.136 106.966 108.800 0.504 0.000 2.131 196 G HA2 0.013 3.973 3.960 -0.001 0.000 0.223 196 G HA3 0.013 3.973 3.960 -0.001 0.000 0.223 196 G C 0.562 175.753 174.900 0.485 0.000 0.990 196 G CA 0.158 45.590 45.100 0.554 0.000 0.671 196 G HN 1.339 nan 8.290 nan 0.000 0.521 197 G N -0.706 108.306 108.800 0.353 0.000 2.451 197 G HA2 0.578 4.538 3.960 -0.001 0.000 0.303 197 G HA3 0.578 4.538 3.960 -0.001 0.000 0.303 197 G C -0.423 174.503 174.900 0.043 0.000 1.166 197 G CA -0.419 44.702 45.100 0.035 0.000 0.884 197 G HN 0.154 nan 8.290 nan 0.000 0.514 198 E N 1.209 121.397 120.200 -0.020 0.000 2.102 198 E HA 0.092 4.442 4.350 -0.001 0.000 0.263 198 E C -0.448 176.157 176.600 0.008 0.000 0.894 198 E CA -0.753 55.647 56.400 0.000 0.000 0.746 198 E CB 1.516 31.215 29.700 -0.002 0.000 1.129 198 E HN 0.442 nan 8.360 nan 0.000 0.416 199 N N 2.285 121.004 118.700 0.033 0.000 2.452 199 N HA -0.049 4.690 4.740 -0.001 0.000 0.266 199 N C 1.139 176.678 175.510 0.047 0.000 1.209 199 N CA 0.044 53.123 53.050 0.049 0.000 0.929 199 N CB 1.068 39.591 38.487 0.059 0.000 1.063 199 N HN 0.276 nan 8.380 nan 0.000 0.472 200 V N 2.133 122.084 119.914 0.062 0.000 2.970 200 V HA 0.110 4.230 4.120 -0.001 0.000 0.260 200 V C 0.955 177.091 176.094 0.071 0.000 1.100 200 V CA 0.662 63.001 62.300 0.066 0.000 1.122 200 V CB -0.390 31.487 31.823 0.090 0.000 0.721 200 V HN 0.435 nan 8.190 nan 0.000 0.483 201 I N 1.999 122.617 120.570 0.079 0.000 2.325 201 I HA 0.422 4.591 4.170 -0.001 0.000 0.291 201 I C 0.882 177.031 176.117 0.054 0.000 1.019 201 I CA -0.015 61.331 61.300 0.076 0.000 1.302 201 I CB 1.433 39.490 38.000 0.096 0.000 1.401 201 I HN 0.242 nan 8.210 nan 0.000 0.485 202 K N 4.032 124.458 120.400 0.044 0.000 2.367 202 K HA 0.176 4.496 4.320 -0.001 0.000 0.195 202 K C 0.469 177.085 176.600 0.026 0.000 1.060 202 K CA 0.095 56.401 56.287 0.031 0.000 1.022 202 K CB 0.692 33.207 32.500 0.025 0.000 0.894 202 K HN 0.357 nan 8.250 nan 0.000 0.540 203 V N 2.307 122.239 119.914 0.030 0.000 2.740 203 V HA -0.010 4.110 4.120 -0.001 0.000 0.303 203 V C 0.552 176.657 176.094 0.018 0.000 1.054 203 V CA 0.769 63.084 62.300 0.024 0.000 1.106 203 V CB 0.687 32.528 31.823 0.029 0.000 0.957 203 V HN 0.235 nan 8.190 nan 0.000 0.486 204 K N 2.427 122.834 120.400 0.011 0.000 2.517 204 K HA 0.153 4.472 4.320 -0.001 0.000 0.210 204 K C 0.861 177.460 176.600 -0.001 0.000 1.166 204 K CA 0.364 56.653 56.287 0.004 0.000 1.030 204 K CB 0.359 32.863 32.500 0.006 0.000 0.974 204 K HN 0.871 nan 8.250 nan 0.000 0.585 205 D N 1.423 121.825 120.400 0.003 0.000 2.323 205 D HA -0.093 4.546 4.640 -0.001 0.000 0.209 205 D C 0.401 176.701 176.300 -0.000 0.000 0.973 205 D CA 0.471 54.472 54.000 0.002 0.000 0.874 205 D CB 0.247 41.051 40.800 0.006 0.000 0.930 205 D HN 0.173 nan 8.370 nan 0.000 0.521 206 R N -1.213 119.284 120.500 -0.005 0.000 2.799 206 R HA 0.385 4.724 4.340 -0.001 0.000 0.270 206 R C 0.101 176.361 176.300 -0.066 0.000 1.010 206 R CA -0.701 55.390 56.100 -0.014 0.000 0.916 206 R CB 0.705 31.015 30.300 0.016 0.000 1.228 206 R HN -0.294 nan 8.270 nan 0.000 0.469 207 Q N 0.122 119.844 119.800 -0.130 0.000 2.084 207 Q HA 0.022 4.361 4.340 -0.001 0.000 0.202 207 Q C -0.412 175.185 176.000 -0.671 0.000 0.978 207 Q CA 1.768 57.325 55.803 -0.410 0.000 0.844 207 Q CB -0.123 28.341 28.738 -0.457 0.000 0.898 207 Q HN 0.462 nan 8.270 nan 0.000 0.426 208 Y N -0.641 119.699 120.300 0.067 0.000 2.442 208 Y HA 0.471 5.020 4.550 -0.001 0.000 0.344 208 Y C -0.353 175.586 175.900 0.064 0.000 0.976 208 Y CA -1.651 56.494 58.100 0.075 0.000 1.040 208 Y CB 1.350 39.852 38.460 0.069 0.000 1.228 208 Y HN -0.059 nan 8.280 nan 0.000 0.451 209 I N -0.678 120.020 120.570 0.214 0.000 2.846 209 I HA 0.786 4.956 4.170 -0.001 0.000 0.307 209 I C 0.041 176.233 176.117 0.125 0.000 1.053 209 I CA -1.191 60.192 61.300 0.137 0.000 1.050 209 I CB 2.161 40.221 38.000 0.099 0.000 1.239 209 I HN 0.574 nan 8.210 nan 0.000 0.439 210 S N 2.658 118.404 115.700 0.075 0.000 2.566 210 S HA 0.045 4.514 4.470 -0.001 0.000 0.280 210 S C 0.978 175.595 174.600 0.029 0.000 1.343 210 S CA 0.054 58.273 58.200 0.032 0.000 1.036 210 S CB 1.015 64.221 63.200 0.010 0.000 0.866 210 S HN 0.738 nan 8.310 nan 0.000 0.526 211 S N 1.934 117.600 115.700 -0.057 0.000 2.441 211 S HA -0.155 4.314 4.470 -0.001 0.000 0.242 211 S C 1.664 176.280 174.600 0.026 0.000 1.018 211 S CA 1.500 59.663 58.200 -0.062 0.000 0.988 211 S CB -0.742 62.242 63.200 -0.360 0.000 0.778 211 S HN 0.928 nan 8.310 nan 0.000 0.498 212 N N -0.566 118.138 118.700 0.006 0.000 2.184 212 N HA 0.069 4.808 4.740 -0.001 0.000 0.206 212 N C 0.754 176.280 175.510 0.027 0.000 1.151 212 N CA 0.261 53.321 53.050 0.016 0.000 0.878 212 N CB -0.076 38.409 38.487 -0.002 0.000 1.014 212 N HN 0.146 nan 8.380 nan 0.000 0.512 213 T N 0.906 115.483 114.554 0.039 0.000 2.668 213 T HA -0.049 4.301 4.350 -0.001 0.000 0.262 213 T C 0.644 175.369 174.700 0.043 0.000 1.045 213 T CA 1.029 63.152 62.100 0.040 0.000 1.152 213 T CB -0.008 68.888 68.868 0.047 0.000 0.864 213 T HN 0.247 nan 8.240 nan 0.000 0.419 214 E N 2.127 122.362 120.200 0.060 0.000 2.266 214 E HA 0.226 4.576 4.350 -0.001 0.000 0.277 214 E C -0.482 176.154 176.600 0.059 0.000 1.018 214 E CA -0.227 56.208 56.400 0.058 0.000 0.840 214 E CB 0.715 30.459 29.700 0.074 0.000 1.082 214 E HN 0.342 nan 8.360 nan 0.000 0.395 215 N N 2.706 121.430 118.700 0.040 0.000 2.422 215 N HA 0.023 4.762 4.740 -0.001 0.000 0.264 215 N C 0.490 176.025 175.510 0.041 0.000 1.063 215 N CA -0.387 52.682 53.050 0.031 0.000 0.959 215 N CB 0.847 39.337 38.487 0.004 0.000 1.087 215 N HN 0.166 nan 8.380 nan 0.000 0.483 216 L N 3.219 124.479 121.223 0.061 0.000 2.551 216 L HA -0.020 4.320 4.340 -0.001 0.000 0.228 216 L C 1.736 178.646 176.870 0.067 0.000 1.153 216 L CA 0.823 55.740 54.840 0.127 0.000 0.851 216 L CB -0.506 41.629 42.059 0.127 0.000 0.959 216 L HN 0.608 nan 8.230 nan 0.000 0.451 217 L N -1.143 120.058 121.223 -0.037 0.000 2.492 217 L HA 0.005 4.345 4.340 -0.001 0.000 0.223 217 L C 1.502 178.294 176.870 -0.130 0.000 1.132 217 L CA 1.077 55.840 54.840 -0.128 0.000 0.850 217 L CB -0.838 41.151 42.059 -0.115 0.000 0.966 217 L HN 0.363 nan 8.230 nan 0.000 0.454 218 N N -0.770 117.889 118.700 -0.068 0.000 2.270 218 N HA 0.190 4.930 4.740 -0.001 0.000 0.198 218 N C 0.149 175.634 175.510 -0.042 0.000 1.117 218 N CA -0.086 52.931 53.050 -0.055 0.000 0.845 218 N CB 0.575 39.045 38.487 -0.028 0.000 0.980 218 N HN 0.297 nan 8.380 nan 0.000 0.486 219 I N -3.074 117.470 120.570 -0.044 0.000 2.797 219 I HA 0.512 4.682 4.170 -0.001 0.000 0.307 219 I C -0.590 175.483 176.117 -0.073 0.000 1.033 219 I CA -1.076 60.221 61.300 -0.005 0.000 1.071 219 I CB 1.713 39.772 38.000 0.099 0.000 1.255 219 I HN -0.269 nan 8.210 nan 0.000 0.445 220 N N 3.679 122.366 118.700 -0.022 0.000 2.733 220 N HA 0.431 5.171 4.740 -0.001 0.000 0.271 220 N C -2.798 172.734 175.510 0.038 0.000 1.720 220 N CA -1.666 51.358 53.050 -0.042 0.000 0.803 220 N CB 0.884 39.340 38.487 -0.051 0.000 1.208 220 N HN 0.466 nan 8.380 nan 0.000 0.498 221 P HA 0.256 nan 4.420 nan 0.000 0.279 221 P C -0.110 177.261 177.300 0.117 0.000 1.239 221 P CA -0.047 63.135 63.100 0.137 0.000 0.789 221 P CB 1.724 33.561 31.700 0.228 0.000 0.933 222 D N 1.671 122.101 120.400 0.050 0.000 2.149 222 D HA 0.038 4.678 4.640 -0.001 0.000 0.201 222 D C 0.732 177.078 176.300 0.076 0.000 0.972 222 D CA 1.325 55.355 54.000 0.050 0.000 0.835 222 D CB 0.417 41.196 40.800 -0.035 0.000 0.966 222 D HN 0.388 nan 8.370 nan 0.000 0.476 223 I N 1.055 121.639 120.570 0.022 0.000 2.545 223 I HA 0.307 4.477 4.170 -0.001 0.000 0.292 223 I C -0.559 175.593 176.117 0.059 0.000 1.040 223 I CA -0.672 60.653 61.300 0.041 0.000 1.068 223 I CB 2.785 40.775 38.000 -0.018 0.000 1.251 223 I HN -0.308 nan 8.210 nan 0.000 0.424 224 I N 6.540 127.125 120.570 0.024 0.000 2.378 224 I HA 0.390 4.560 4.170 -0.001 0.000 0.291 224 I C -0.647 175.432 176.117 -0.064 0.000 0.992 224 I CA -0.524 60.767 61.300 -0.014 0.000 1.154 224 I CB 1.476 39.442 38.000 -0.056 0.000 1.315 224 I HN 0.265 nan 8.210 nan 0.000 0.448 225 L N 6.924 128.122 121.223 -0.041 0.000 2.295 225 L HA 0.576 4.916 4.340 -0.001 0.000 0.285 225 L C -0.137 176.587 176.870 -0.243 0.000 1.035 225 L CA -0.658 54.128 54.840 -0.090 0.000 0.806 225 L CB 1.063 43.106 42.059 -0.028 0.000 1.214 225 L HN 0.504 nan 8.230 nan 0.000 0.426 226 R N 3.794 124.062 120.500 -0.386 0.000 2.393 226 R HA 0.640 4.980 4.340 -0.001 0.000 0.315 226 R C -1.464 174.652 176.300 -0.307 0.000 0.952 226 R CA -0.890 54.834 56.100 -0.628 0.000 0.842 226 R CB 1.846 31.360 30.300 -1.310 0.000 1.163 226 R HN 0.330 nan 8.270 nan 0.000 0.450 227 L N 4.856 126.042 121.223 -0.061 0.000 2.329 227 L HA 0.584 4.924 4.340 -0.001 0.000 0.279 227 L C -2.224 174.814 176.870 0.281 0.000 1.014 227 L CA -1.834 53.073 54.840 0.112 0.000 0.814 227 L CB 1.616 43.770 42.059 0.157 0.000 1.257 227 L HN 0.454 nan 8.230 nan 0.000 0.424 228 P HA 0.455 nan 4.420 nan 0.000 0.292 228 P C -1.689 175.762 177.300 0.253 0.000 1.300 228 P CA -0.538 62.715 63.100 0.256 0.000 0.900 228 P CB 2.028 33.839 31.700 0.184 0.000 1.139 229 H N -0.259 118.868 119.070 0.095 0.000 2.974 229 H HA 0.570 5.125 4.556 -0.001 0.000 0.366 229 H C -0.009 175.370 175.328 0.085 0.000 1.155 229 H CA 0.745 56.846 56.048 0.087 0.000 1.186 229 H CB 1.347 31.127 29.762 0.029 0.000 1.799 229 H HN 0.905 nan 8.280 nan 0.000 0.541 233 E N 1.395 121.543 120.200 -0.086 0.000 2.085 233 E HA -0.187 4.163 4.350 -0.001 0.000 0.194 233 E C 1.853 178.424 176.600 -0.049 0.000 0.994 233 E CA 1.724 58.085 56.400 -0.065 0.000 0.801 233 E CB -0.342 29.310 29.700 -0.081 0.000 0.743 233 E HN 0.685 nan 8.360 nan 0.000 0.453 234 E N 0.968 121.135 120.200 -0.055 0.000 2.106 234 E HA -0.145 4.205 4.350 -0.001 0.000 0.192 234 E C 1.873 178.434 176.600 -0.064 0.000 0.984 234 E CA 1.111 57.480 56.400 -0.051 0.000 0.806 234 E CB 0.112 29.783 29.700 -0.049 0.000 0.750 234 E HN 0.153 nan 8.360 nan 0.000 0.458 235 V N 1.411 121.283 119.914 -0.069 0.000 2.358 235 V HA -0.193 3.927 4.120 -0.001 0.000 0.246 235 V C 2.495 178.540 176.094 -0.082 0.000 1.047 235 V CA 1.791 64.014 62.300 -0.128 0.000 1.035 235 V CB -0.449 31.328 31.823 -0.078 0.000 0.658 235 V HN 0.230 nan 8.190 nan 0.000 0.452 236 K N 0.794 121.210 120.400 0.026 0.000 2.148 236 K HA -0.115 4.205 4.320 -0.001 0.000 0.204 236 K C 1.149 177.771 176.600 0.037 0.000 1.050 236 K CA 0.649 56.987 56.287 0.087 0.000 0.942 236 K CB 0.052 32.577 32.500 0.042 0.000 0.724 236 K HN 0.654 nan 8.250 nan 0.000 0.446 240 Q N 1.615 121.448 119.800 0.055 0.000 2.061 240 Q HA -0.200 4.140 4.340 -0.001 0.000 0.204 240 Q C 1.961 177.998 176.000 0.062 0.000 0.984 240 Q CA 2.306 58.112 55.803 0.004 0.000 0.846 240 Q CB -0.081 28.654 28.738 -0.006 0.000 0.902 240 Q HN 0.303 nan 8.270 nan 0.000 0.421 241 K N -0.235 120.207 120.400 0.071 0.000 2.097 241 K HA -0.212 4.108 4.320 -0.001 0.000 0.205 241 K C 1.925 178.608 176.600 0.137 0.000 1.050 241 K CA 1.447 57.785 56.287 0.085 0.000 0.938 241 K CB -0.048 32.488 32.500 0.060 0.000 0.718 241 K HN 0.090 nan 8.250 nan 0.000 0.442 242 E N 0.187 120.495 120.200 0.181 0.000 2.085 242 E HA -0.188 4.161 4.350 -0.001 0.000 0.194 242 E C 1.511 178.271 176.600 0.266 0.000 0.994 242 E CA 1.613 58.170 56.400 0.261 0.000 0.801 242 E CB -0.298 29.597 29.700 0.326 0.000 0.743 242 E HN 0.316 nan 8.360 nan 0.000 0.453 243 F N 0.674 120.570 119.950 -0.090 0.000 2.407 243 F HA 0.126 4.653 4.527 -0.001 0.000 0.299 243 F C 2.014 177.838 175.800 0.039 0.000 1.097 243 F CA 0.919 58.825 58.000 -0.156 0.000 1.422 243 F CB 0.034 38.820 39.000 -0.357 0.000 1.067 243 F HN 0.014 nan 8.300 nan 0.000 0.539 244 K N -0.631 119.883 120.400 0.189 0.000 2.137 244 K HA -0.064 4.256 4.320 -0.001 0.000 0.202 244 K C 1.818 178.489 176.600 0.117 0.000 1.052 244 K CA 0.943 57.305 56.287 0.125 0.000 0.961 244 K CB -0.062 32.490 32.500 0.086 0.000 0.741 244 K HN 0.286 nan 8.250 nan 0.000 0.452 245 Q N 0.058 119.940 119.800 0.137 0.000 2.396 245 Q HA 0.035 4.375 4.340 -0.001 0.000 0.220 245 Q C 0.108 176.185 176.000 0.128 0.000 0.900 245 Q CA -0.064 55.808 55.803 0.116 0.000 0.925 245 Q CB 0.485 29.283 28.738 0.101 0.000 1.065 245 Q HN 0.044 nan 8.270 nan 0.000 0.535 246 N N 1.040 119.854 118.700 0.190 0.000 2.419 246 N HA -0.009 4.730 4.740 -0.001 0.000 0.264 246 N C -0.288 175.281 175.510 0.100 0.000 1.031 246 N CA 0.154 53.298 53.050 0.158 0.000 0.951 246 N CB 1.183 39.809 38.487 0.232 0.000 1.101 246 N HN -0.051 nan 8.380 nan 0.000 0.488 247 D N 2.912 123.339 120.400 0.046 0.000 2.218 247 D HA -0.126 4.514 4.640 -0.001 0.000 0.204 247 D C 1.783 178.118 176.300 0.059 0.000 0.976 247 D CA 0.856 54.890 54.000 0.056 0.000 0.853 247 D CB 0.030 40.876 40.800 0.076 0.000 0.939 247 D HN 0.813 nan 8.370 nan 0.000 0.481 248 I N -2.534 117.988 120.570 -0.081 0.000 2.335 248 I HA -0.199 3.970 4.170 -0.001 0.000 0.251 248 I C 2.003 178.088 176.117 -0.052 0.000 1.129 248 I CA 1.117 62.343 61.300 -0.122 0.000 1.402 248 I CB -0.821 36.961 38.000 -0.364 0.000 1.069 248 I HN -0.042 nan 8.210 nan 0.000 0.424 249 W N 2.423 123.707 121.300 -0.026 0.000 2.402 249 W HA -0.075 4.585 4.660 -0.000 0.000 0.286 249 W C 2.700 179.206 176.519 -0.022 0.000 1.221 249 W CA 1.199 58.413 57.345 -0.219 0.000 1.257 249 W CB -0.235 28.759 29.460 -0.777 0.000 1.120 249 W HN 0.181 nan 8.180 nan 0.000 0.551 250 K N 0.184 120.648 120.400 0.108 0.000 2.152 250 K HA -0.213 4.106 4.320 -0.001 0.000 0.206 250 K C 1.214 177.772 176.600 -0.071 0.000 1.048 250 K CA 2.061 58.322 56.287 -0.044 0.000 0.933 250 K CB -0.924 31.449 32.500 -0.210 0.000 0.721 250 K HN 0.269 nan 8.250 nan 0.000 0.447 251 H N -0.681 118.467 119.070 0.130 0.000 2.529 251 H HA 0.149 4.705 4.556 -0.001 0.000 0.277 251 H C -0.189 175.176 175.328 0.062 0.000 0.999 251 H CA 0.019 56.102 56.048 0.060 0.000 1.256 251 H CB -0.066 29.683 29.762 -0.021 0.000 1.402 251 H HN 0.037 nan 8.280 nan 0.000 0.566 252 F N 2.127 122.136 119.950 0.098 0.000 2.495 252 F HA -0.017 4.510 4.527 -0.001 0.000 0.365 252 F C 1.733 177.574 175.800 0.069 0.000 1.090 252 F CA -0.209 57.847 58.000 0.093 0.000 1.235 252 F CB 0.860 39.962 39.000 0.169 0.000 1.119 252 F HN 0.165 nan 8.300 nan 0.000 0.562 253 K N 2.369 122.866 120.400 0.162 0.000 2.211 253 K HA -0.082 4.238 4.320 -0.001 0.000 0.203 253 K C 1.805 178.469 176.600 0.108 0.000 1.050 253 K CA 1.242 57.589 56.287 0.100 0.000 0.945 253 K CB -0.282 32.249 32.500 0.051 0.000 0.732 253 K HN 0.623 nan 8.250 nan 0.000 0.451 254 A N 1.534 124.467 122.820 0.188 0.000 1.933 254 A HA -0.072 4.247 4.320 -0.001 0.000 0.218 254 A C 2.314 179.922 177.584 0.039 0.000 1.175 254 A CA 1.575 53.691 52.037 0.133 0.000 0.628 254 A CB -0.608 18.501 19.000 0.181 0.000 0.814 254 A HN 0.164 nan 8.150 nan 0.000 0.444 255 V N -0.227 119.762 119.914 0.125 0.000 2.323 255 V HA -0.216 3.904 4.120 -0.001 0.000 0.244 255 V C 2.381 178.478 176.094 0.006 0.000 1.041 255 V CA 2.273 64.622 62.300 0.082 0.000 1.025 255 V CB -0.657 31.282 31.823 0.194 0.000 0.656 255 V HN 0.522 nan 8.190 nan 0.000 0.451 256 K N 0.795 121.209 120.400 0.024 0.000 2.152 256 K HA -0.109 4.210 4.320 -0.001 0.000 0.206 256 K C 1.380 177.930 176.600 -0.084 0.000 1.048 256 K CA 1.460 57.736 56.287 -0.019 0.000 0.933 256 K CB -0.185 32.318 32.500 0.005 0.000 0.721 256 K HN 0.408 nan 8.250 nan 0.000 0.447 257 N N 0.846 119.459 118.700 -0.146 0.000 2.268 257 N HA 0.035 4.775 4.740 -0.001 0.000 0.204 257 N C -0.852 174.325 175.510 -0.555 0.000 1.124 257 N CA 0.130 52.994 53.050 -0.310 0.000 0.838 257 N CB 0.309 38.602 38.487 -0.323 0.000 0.994 257 N HN 0.145 nan 8.380 nan 0.000 0.489 258 N N 0.198 118.688 118.700 -0.351 0.000 2.725 258 N HA -0.203 4.536 4.740 -0.001 0.000 0.251 258 N C -0.874 174.390 175.510 -0.410 0.000 1.031 258 N CA 0.533 53.391 53.050 -0.320 0.000 0.720 258 N CB -1.563 36.800 38.487 -0.207 0.000 0.930 258 N HN 0.571 nan 8.380 nan 0.000 0.543 259 H N -1.378 117.502 119.070 -0.317 0.000 2.502 259 H HA 0.348 4.904 4.556 -0.001 0.000 0.268 259 H C -0.623 174.227 175.328 -0.797 0.000 1.177 259 H CA -0.681 55.001 56.048 -0.610 0.000 0.961 259 H CB 0.616 30.247 29.762 -0.218 0.000 1.737 259 H HN -0.032 nan 8.280 nan 0.000 0.569 260 V N 1.980 121.496 119.914 -0.662 0.000 2.347 260 V HA 0.180 4.299 4.120 -0.001 0.000 0.280 260 V C -0.751 174.949 176.094 -0.657 0.000 1.021 260 V CA -0.687 61.273 62.300 -0.565 0.000 0.847 260 V CB 0.229 31.794 31.823 -0.430 0.000 0.990 260 V HN 0.343 nan 8.190 nan 0.000 0.444 261 Y N 1.850 122.019 120.300 -0.218 0.000 2.364 261 Y HA 0.471 5.021 4.550 -0.001 0.000 0.340 261 Y C 0.283 176.006 175.900 -0.294 0.000 0.975 261 Y CA -1.347 56.625 58.100 -0.213 0.000 1.089 261 Y CB 1.417 39.778 38.460 -0.164 0.000 1.192 261 Y HN 0.543 nan 8.280 nan 0.000 0.454 262 D N 4.740 125.073 120.400 -0.111 0.000 2.359 262 D HA 0.306 4.946 4.640 -0.001 0.000 0.230 262 D C -0.416 175.820 176.300 -0.107 0.000 1.118 262 D CA -0.059 53.837 54.000 -0.174 0.000 0.844 262 D CB 1.329 42.030 40.800 -0.166 0.000 1.059 262 D HN 0.439 nan 8.370 nan 0.000 0.493 263 L N 1.937 123.079 121.223 -0.135 0.000 2.357 263 L HA 0.208 4.548 4.340 -0.001 0.000 0.273 263 L C 0.954 177.857 176.870 0.056 0.000 1.080 263 L CA -0.805 53.953 54.840 -0.135 0.000 0.803 263 L CB 1.091 42.898 42.059 -0.420 0.000 1.174 263 L HN 0.102 nan 8.230 nan 0.000 0.443 264 E N 1.840 122.148 120.200 0.180 0.000 2.316 264 E HA -0.030 4.320 4.350 -0.001 0.000 0.275 264 E C 0.587 177.359 176.600 0.286 0.000 1.029 264 E CA 0.083 56.605 56.400 0.204 0.000 0.871 264 E CB 1.327 31.137 29.700 0.184 0.000 1.022 264 E HN 0.530 nan 8.360 nan 0.000 0.418 265 E N 2.145 122.477 120.200 0.221 0.000 2.209 265 E HA -0.117 4.232 4.350 -0.001 0.000 0.196 265 E C -0.099 176.632 176.600 0.218 0.000 0.993 265 E CA 0.697 57.243 56.400 0.245 0.000 0.819 265 E CB 0.428 30.266 29.700 0.229 0.000 0.745 265 E HN 0.120 nan 8.360 nan 0.000 0.477 266 V N 2.699 122.716 119.914 0.171 0.000 2.257 266 V HA 0.183 4.303 4.120 -0.001 0.000 0.269 266 V C -2.006 174.120 176.094 0.053 0.000 1.040 266 V CA -0.769 61.593 62.300 0.103 0.000 0.813 266 V CB 1.274 33.150 31.823 0.088 0.000 1.065 266 V HN 0.199 nan 8.190 nan 0.000 0.457 267 P HA 0.294 nan 4.420 nan 0.000 0.300 267 P C 0.015 177.160 177.300 -0.259 0.000 1.349 267 P CA -0.000 62.967 63.100 -0.222 0.000 1.054 267 P CB 0.492 31.938 31.700 -0.424 0.000 1.548 268 F N 1.316 121.355 119.950 0.148 0.000 2.509 268 F HA 0.513 5.039 4.527 -0.001 0.000 0.344 268 F C 1.532 177.461 175.800 0.214 0.000 1.197 268 F CA -0.529 57.567 58.000 0.160 0.000 1.294 268 F CB -0.006 39.039 39.000 0.075 0.000 1.643 268 F HN -0.133 nan 8.300 nan 0.000 0.596 269 G N 0.452 109.482 108.800 0.384 0.000 2.532 269 G HA2 0.312 4.272 3.960 -0.001 0.000 0.291 269 G HA3 0.312 4.272 3.960 -0.001 0.000 0.291 269 G C 0.757 175.880 174.900 0.372 0.000 1.349 269 G CA -0.536 44.762 45.100 0.330 0.000 1.038 269 G HN 0.494 nan 8.290 nan 0.000 0.518 270 I N -0.683 120.048 120.570 0.268 0.000 3.059 270 I HA 0.132 4.302 4.170 -0.001 0.000 0.270 270 I C 1.226 177.531 176.117 0.313 0.000 1.238 270 I CA 0.977 62.404 61.300 0.211 0.000 1.478 270 I CB 0.130 38.039 38.000 -0.152 0.000 1.097 270 I HN 0.561 nan 8.210 nan 0.000 0.455 271 T N -2.005 112.690 114.554 0.235 0.000 2.887 271 T HA 0.724 5.073 4.350 -0.001 0.000 0.292 271 T C 0.021 174.622 174.700 -0.166 0.000 1.087 271 T CA -0.428 61.769 62.100 0.162 0.000 1.009 271 T CB 1.573 70.522 68.868 0.134 0.000 1.203 271 T HN 0.074 nan 8.240 nan 0.000 0.518 272 A N 1.352 123.863 122.820 -0.517 0.000 2.492 272 A HA 0.481 4.801 4.320 -0.001 0.000 0.236 272 A C 0.344 177.732 177.584 -0.327 0.000 1.078 272 A CA -0.179 51.134 52.037 -1.207 0.000 0.773 272 A CB -0.751 17.844 19.000 -0.675 0.000 1.023 272 A HN 1.076 nan 8.150 nan 0.000 0.504 273 N N -1.291 117.222 118.700 -0.310 0.000 2.708 273 N HA 0.337 5.077 4.740 -0.001 0.000 0.257 273 N C 0.431 175.945 175.510 0.006 0.000 1.373 273 N CA -0.163 52.880 53.050 -0.012 0.000 0.843 273 N CB 1.620 40.096 38.487 -0.019 0.000 1.503 273 N HN 0.582 nan 8.380 nan 0.000 0.504 274 V N -1.485 118.463 119.914 0.056 0.000 3.241 274 V HA -0.029 4.091 4.120 -0.001 0.000 0.269 274 V C 0.722 176.844 176.094 0.048 0.000 1.151 274 V CA 1.634 63.964 62.300 0.050 0.000 1.158 274 V CB -0.866 30.991 31.823 0.056 0.000 0.764 274 V HN 0.735 nan 8.190 nan 0.000 0.508 275 D N 0.565 120.984 120.400 0.032 0.000 2.370 275 D HA 0.301 4.941 4.640 -0.001 0.000 0.230 275 D C 1.615 177.926 176.300 0.019 0.000 1.143 275 D CA 0.542 54.555 54.000 0.022 0.000 0.834 275 D CB 0.401 41.199 40.800 -0.004 0.000 0.944 275 D HN 0.463 nan 8.370 nan 0.000 0.504 276 A N 1.567 124.424 122.820 0.061 0.000 2.024 276 A HA -0.252 4.067 4.320 -0.001 0.000 0.220 276 A C 1.804 179.406 177.584 0.031 0.000 1.164 276 A CA 1.693 53.799 52.037 0.115 0.000 0.643 276 A CB -0.446 18.659 19.000 0.175 0.000 0.806 276 A HN 0.396 nan 8.150 nan 0.000 0.451 277 D N 0.622 121.030 120.400 0.013 0.000 2.106 277 D HA -0.240 4.399 4.640 -0.001 0.000 0.191 277 D C 1.627 177.916 176.300 -0.018 0.000 0.997 277 D CA 1.907 55.894 54.000 -0.021 0.000 0.834 277 D CB -0.681 40.129 40.800 0.016 0.000 0.956 277 D HN 0.507 nan 8.370 nan 0.000 0.448 278 K N 0.942 121.332 120.400 -0.017 0.000 2.026 278 K HA 0.052 4.372 4.320 -0.001 0.000 0.208 278 K C 1.584 178.117 176.600 -0.112 0.000 1.048 278 K CA 1.062 57.321 56.287 -0.046 0.000 0.929 278 K CB -0.364 32.102 32.500 -0.055 0.000 0.713 278 K HN 0.254 nan 8.250 nan 0.000 0.439 282 Q N 0.710 120.558 119.800 0.079 0.000 2.079 282 Q HA 0.061 4.400 4.340 -0.001 0.000 0.200 282 Q C 2.126 178.145 176.000 0.032 0.000 0.974 282 Q CA 1.271 57.133 55.803 0.099 0.000 0.840 282 Q CB -0.134 28.718 28.738 0.190 0.000 0.898 282 Q HN 0.246 nan 8.270 nan 0.000 0.430 283 L N -0.268 120.974 121.223 0.032 0.000 2.056 283 L HA -0.177 4.163 4.340 -0.001 0.000 0.207 283 L C 2.138 178.686 176.870 -0.536 0.000 1.078 283 L CA 1.653 56.288 54.840 -0.340 0.000 0.749 283 L CB -0.654 41.225 42.059 -0.300 0.000 0.901 283 L HN 0.210 nan 8.230 nan 0.000 0.433 284 Y N 0.221 120.356 120.300 -0.274 0.000 2.165 284 Y HA -0.287 4.263 4.550 -0.001 0.000 0.286 284 Y C 2.200 178.107 175.900 0.012 0.000 1.155 284 Y CA 2.132 60.191 58.100 -0.069 0.000 1.164 284 Y CB -0.182 38.305 38.460 0.045 0.000 0.978 284 Y HN 0.293 nan 8.280 nan 0.000 0.513 285 D N 0.033 120.455 120.400 0.036 0.000 2.178 285 D HA -0.149 4.490 4.640 -0.001 0.000 0.202 285 D C 2.078 178.292 176.300 -0.142 0.000 0.974 285 D CA 1.091 55.083 54.000 -0.013 0.000 0.841 285 D CB -0.319 40.516 40.800 0.058 0.000 0.953 285 D HN 0.397 nan 8.370 nan 0.000 0.478 286 L N -0.163 120.915 121.223 -0.242 0.000 2.072 286 L HA -0.024 4.316 4.340 -0.001 0.000 0.205 286 L C 2.059 178.784 176.870 -0.242 0.000 1.079 286 L CA 1.391 56.031 54.840 -0.334 0.000 0.752 286 L CB -0.752 41.014 42.059 -0.488 0.000 0.906 286 L HN -0.011 nan 8.230 nan 0.000 0.436 287 F N -1.693 117.980 119.950 -0.462 0.000 2.171 287 F HA -0.175 4.352 4.527 -0.001 0.000 0.300 287 F C 0.254 175.480 175.800 -0.957 0.000 1.090 287 F CA 0.090 57.659 58.000 -0.718 0.000 1.293 287 F CB -0.005 38.495 39.000 -0.834 0.000 1.013 287 F HN 0.028 nan 8.300 nan 0.000 0.486 288 Y N 1.357 121.537 120.300 -0.200 0.000 2.426 288 Y HA 0.349 4.899 4.550 -0.001 0.000 0.325 288 Y C -0.187 175.607 175.900 -0.176 0.000 0.989 288 Y CA -1.146 56.806 58.100 -0.246 0.000 1.284 288 Y CB 0.589 38.784 38.460 -0.442 0.000 1.104 288 Y HN -0.073 nan 8.280 nan 0.000 0.481 289 K N 0.000 120.389 120.400 -0.018 0.000 2.780 289 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 289 K CA 0.000 56.283 56.287 -0.006 0.000 0.838 289 K CB 0.000 32.479 32.500 -0.035 0.000 1.064 289 K HN 0.000 nan 8.250 nan 0.000 0.543