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 1ztw_1_A DATA FIRST_RESID 24 DATA SEQUENCE TWLSDFPQAW AETGGMGLAV RQAPLIIPLK ATSTPVSIKQ YPMSQEARLG DATA SEQUENCE IKPHIQRLLD QGILVPCQSP WNTPLLPVKK PGTNDYRPVQ DLREVNKRVE DATA SEQUENCE DIHPTVPNPY NLLSGLPPSH QWYTVLDLKD AFFCLRLHPT SQPLFAFEWR DATA SEQUENCE DPEMGISGQL TWTRLPQGFK NSPTLFDEAL HRDLADFRIQ HPDLILLQYV DATA SEQUENCE DDLLLAATSE LDCQQGTRAL LQTLGNLGYR ASAKKAQICQ KQVKYLGYLL DATA SEQUENCE KEGQR 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 24 T HA 0.000 nan 4.350 nan 0.000 0.228 24 T C 0.000 174.758 174.700 0.097 0.000 1.109 24 T CA 0.000 62.134 62.100 0.057 0.000 1.349 24 T CB 0.000 68.871 68.868 0.005 0.000 0.612 25 W N 0.848 122.240 121.300 0.155 0.000 2.421 25 W HA 0.206 4.866 4.660 0.000 0.000 0.270 25 W C 2.102 178.905 176.519 0.473 0.000 1.233 25 W CA 0.284 57.854 57.345 0.376 0.000 1.226 25 W CB -0.218 29.509 29.460 0.445 0.000 1.121 25 W HN 0.560 nan 8.180 nan 0.000 0.579 26 L N 0.615 122.043 121.223 0.340 0.000 2.056 26 L HA -0.236 4.104 4.340 0.000 0.000 0.207 26 L C 2.605 179.635 176.870 0.266 0.000 1.078 26 L CA 2.100 57.022 54.840 0.137 0.000 0.749 26 L CB -0.609 41.375 42.059 -0.126 0.000 0.901 26 L HN 0.044 nan 8.230 nan 0.000 0.433 27 S N -1.960 113.828 115.700 0.146 0.000 2.414 27 S HA -0.131 4.340 4.470 0.000 0.000 0.227 27 S C 1.511 176.113 174.600 0.004 0.000 1.022 27 S CA 0.812 59.054 58.200 0.071 0.000 0.958 27 S CB -0.376 62.831 63.200 0.012 0.000 0.797 27 S HN 0.442 nan 8.310 nan 0.000 0.493 28 D N 0.546 120.904 120.400 -0.070 0.000 2.312 28 D HA 0.086 4.727 4.640 0.000 0.000 0.211 28 D C -0.594 175.231 176.300 -0.793 0.000 0.964 28 D CA 0.806 54.528 54.000 -0.465 0.000 0.877 28 D CB -0.004 40.396 40.800 -0.666 0.000 0.924 28 D HN 0.479 nan 8.370 nan 0.000 0.515 29 F N -0.875 119.220 119.950 0.243 0.000 2.627 29 F HA 0.269 4.796 4.527 0.000 0.000 0.344 29 F C -1.958 173.974 175.800 0.221 0.000 1.505 29 F CA -1.771 56.337 58.000 0.179 0.000 1.111 29 F CB 1.650 40.724 39.000 0.123 0.000 1.585 29 F HN -0.235 nan 8.300 nan 0.000 0.582 30 P HA -0.235 nan 4.420 nan 0.000 0.216 30 P C 1.782 179.212 177.300 0.217 0.000 1.153 30 P CA 1.494 64.750 63.100 0.261 0.000 0.858 30 P CB 0.284 32.071 31.700 0.146 0.000 0.789 31 Q N -0.863 119.026 119.800 0.149 0.000 2.224 31 Q HA -0.089 4.251 4.340 0.000 0.000 0.203 31 Q C 1.893 177.913 176.000 0.033 0.000 0.970 31 Q CA 1.302 57.160 55.803 0.091 0.000 0.865 31 Q CB -0.434 28.349 28.738 0.076 0.000 0.922 31 Q HN 0.119 nan 8.270 nan 0.000 0.445 32 A N -0.440 122.346 122.820 -0.057 0.000 2.067 32 A HA -0.034 4.286 4.320 0.000 0.000 0.217 32 A C -0.175 177.173 177.584 -0.394 0.000 1.156 32 A CA 0.071 51.922 52.037 -0.310 0.000 0.683 32 A CB -0.170 18.487 19.000 -0.571 0.000 0.808 32 A HN 0.375 nan 8.150 nan 0.000 0.455 33 W N -1.710 119.657 121.300 0.111 0.000 2.417 33 W HA 0.569 5.229 4.660 0.000 0.000 0.317 33 W C 1.218 177.779 176.519 0.070 0.000 1.121 33 W CA -0.419 56.977 57.345 0.086 0.000 1.208 33 W CB 1.410 30.929 29.460 0.098 0.000 1.253 33 W HN 0.118 nan 8.180 nan 0.000 0.533 34 A N 1.682 124.689 122.820 0.313 0.000 1.933 34 A HA -0.214 4.106 4.320 0.000 0.000 0.218 34 A C 1.707 179.395 177.584 0.174 0.000 1.175 34 A CA 1.711 53.863 52.037 0.191 0.000 0.628 34 A CB -0.330 18.760 19.000 0.150 0.000 0.814 34 A HN 0.749 nan 8.150 nan 0.000 0.444 35 E N -0.621 119.698 120.200 0.198 0.000 2.204 35 E HA -0.110 4.241 4.350 0.000 0.000 0.195 35 E C 1.870 178.548 176.600 0.130 0.000 0.990 35 E CA 1.847 58.325 56.400 0.130 0.000 0.821 35 E CB -0.148 29.600 29.700 0.080 0.000 0.750 35 E HN 0.836 nan 8.360 nan 0.000 0.477 36 T N -5.700 108.965 114.554 0.185 0.000 2.986 36 T HA 0.217 4.567 4.350 0.000 0.000 0.264 36 T C 1.621 176.406 174.700 0.142 0.000 0.964 36 T CA 0.126 62.319 62.100 0.156 0.000 0.895 36 T CB 0.588 69.564 68.868 0.180 0.000 1.163 36 T HN 0.116 nan 8.240 nan 0.000 0.517 37 G N 0.850 109.742 108.800 0.154 0.000 3.088 37 G HA2 0.526 4.486 3.960 0.000 0.000 0.217 37 G HA3 0.526 4.486 3.960 0.000 0.000 0.217 37 G C 0.922 175.873 174.900 0.084 0.000 1.159 37 G CA 0.060 45.227 45.100 0.112 0.000 0.760 37 G HN 1.010 nan 8.290 nan 0.000 0.550 38 G N -0.203 108.649 108.800 0.086 0.000 2.855 38 G HA2 -0.015 3.946 3.960 0.000 0.000 0.352 38 G HA3 -0.015 3.946 3.960 0.000 0.000 0.352 38 G C -0.019 174.925 174.900 0.073 0.000 1.415 38 G CA -0.134 45.009 45.100 0.070 0.000 0.871 38 G HN 0.760 nan 8.290 nan 0.000 0.543 39 M N 1.305 120.946 119.600 0.069 0.000 2.250 39 M HA 0.528 5.008 4.480 0.000 0.000 0.337 39 M C 1.216 177.556 176.300 0.065 0.000 1.161 39 M CA 0.990 56.338 55.300 0.081 0.000 1.088 39 M CB 0.218 32.867 32.600 0.081 0.000 1.639 39 M HN 1.584 nan 8.290 nan 0.000 0.447 40 G N 4.304 113.149 108.800 0.075 0.000 2.588 40 G HA2 0.577 4.538 3.960 0.000 0.000 0.281 40 G HA3 0.577 4.538 3.960 0.000 0.000 0.281 40 G C -1.541 173.370 174.900 0.019 0.000 1.236 40 G CA -0.747 44.375 45.100 0.036 0.000 0.969 40 G HN 0.955 nan 8.290 nan 0.000 0.504 41 L N -0.524 120.667 121.223 -0.055 0.000 2.795 41 L HA 0.520 4.860 4.340 0.000 0.000 0.260 41 L C -0.132 176.635 176.870 -0.171 0.000 0.935 41 L CA -0.875 53.930 54.840 -0.059 0.000 0.985 41 L CB 1.265 43.308 42.059 -0.026 0.000 1.433 41 L HN 0.730 nan 8.230 nan 0.000 0.447 42 A N 4.114 126.798 122.820 -0.226 0.000 2.666 42 A HA 0.368 4.688 4.320 0.000 0.000 0.301 42 A C 1.198 178.695 177.584 -0.145 0.000 1.470 42 A CA 0.206 52.034 52.037 -0.348 0.000 1.159 42 A CB 0.003 18.817 19.000 -0.310 0.000 1.116 42 A HN 1.045 nan 8.150 nan 0.000 0.548 43 V N 0.996 120.836 119.914 -0.123 0.000 2.720 43 V HA -0.154 3.967 4.120 0.000 0.000 0.256 43 V C 1.724 177.802 176.094 -0.027 0.000 1.082 43 V CA 1.573 63.840 62.300 -0.055 0.000 1.101 43 V CB -0.766 31.031 31.823 -0.042 0.000 0.693 43 V HN 0.760 nan 8.190 nan 0.000 0.479 44 R N -0.244 120.242 120.500 -0.023 0.000 2.280 44 R HA 0.258 4.598 4.340 0.000 0.000 0.195 44 R C 0.404 176.715 176.300 0.018 0.000 0.935 44 R CA 0.063 56.167 56.100 0.007 0.000 1.033 44 R CB -0.171 30.144 30.300 0.025 0.000 0.964 44 R HN 0.537 nan 8.270 nan 0.000 0.489 45 Q N 0.870 120.678 119.800 0.013 0.000 2.296 45 Q HA 0.394 4.735 4.340 0.000 0.000 0.257 45 Q C -0.412 175.609 176.000 0.035 0.000 0.942 45 Q CA -0.342 55.480 55.803 0.030 0.000 0.939 45 Q CB 1.812 30.574 28.738 0.040 0.000 1.198 45 Q HN 0.081 nan 8.270 nan 0.000 0.429 46 A N 5.127 127.973 122.820 0.044 0.000 2.462 46 A HA 0.367 4.687 4.320 0.000 0.000 0.243 46 A C -1.970 175.658 177.584 0.074 0.000 1.076 46 A CA -0.903 51.168 52.037 0.056 0.000 0.773 46 A CB -0.421 18.617 19.000 0.063 0.000 1.010 46 A HN 0.439 nan 8.150 nan 0.000 0.493 47 P HA 0.114 nan 4.420 nan 0.000 0.262 47 P C -0.686 176.701 177.300 0.146 0.000 1.182 47 P CA 0.376 63.535 63.100 0.099 0.000 0.761 47 P CB 0.259 31.994 31.700 0.058 0.000 0.795 48 L N 4.234 125.534 121.223 0.128 0.000 2.367 48 L HA 0.265 4.606 4.340 0.000 0.000 0.275 48 L C 0.588 177.535 176.870 0.128 0.000 1.129 48 L CA -0.085 54.826 54.840 0.119 0.000 0.839 48 L CB 0.081 42.206 42.059 0.109 0.000 1.133 48 L HN 0.265 nan 8.230 nan 0.000 0.453 49 I N 4.372 124.987 120.570 0.075 0.000 2.336 49 I HA 0.263 4.434 4.170 0.000 0.000 0.292 49 I C -0.255 175.881 176.117 0.032 0.000 0.991 49 I CA -0.509 60.800 61.300 0.014 0.000 1.227 49 I CB 1.736 39.684 38.000 -0.087 0.000 1.366 49 I HN 0.361 nan 8.210 nan 0.000 0.466 50 I N 8.037 128.618 120.570 0.019 0.000 2.307 50 I HA 0.316 4.486 4.170 0.000 0.000 0.287 50 I C -2.169 173.948 176.117 0.000 0.000 1.054 50 I CA -2.205 59.118 61.300 0.037 0.000 1.218 50 I CB 0.284 38.273 38.000 -0.018 0.000 1.398 50 I HN 0.204 nan 8.210 nan 0.000 0.475 51 P HA 0.290 nan 4.420 nan 0.000 0.271 51 P C -0.179 177.139 177.300 0.031 0.000 1.216 51 P CA -0.180 62.932 63.100 0.021 0.000 0.771 51 P CB 0.806 32.524 31.700 0.030 0.000 0.864 52 L N 2.440 123.679 121.223 0.026 0.000 2.416 52 L HA 0.357 4.697 4.340 0.000 0.000 0.262 52 L C 1.035 177.942 176.870 0.062 0.000 1.093 52 L CA -0.942 53.929 54.840 0.051 0.000 0.801 52 L CB 0.531 42.641 42.059 0.085 0.000 1.191 52 L HN 0.292 nan 8.230 nan 0.000 0.459 53 K N 0.289 120.734 120.400 0.076 0.000 2.276 53 K HA 0.125 4.445 4.320 0.000 0.000 0.259 53 K C 0.965 177.600 176.600 0.058 0.000 1.001 53 K CA 0.155 56.480 56.287 0.063 0.000 0.927 53 K CB 0.732 33.273 32.500 0.067 0.000 0.969 53 K HN 0.722 nan 8.250 nan 0.000 0.490 54 A N 1.257 124.103 122.820 0.044 0.000 1.986 54 A HA -0.175 4.145 4.320 0.000 0.000 0.220 54 A C 1.856 179.462 177.584 0.037 0.000 1.171 54 A CA 2.336 54.395 52.037 0.037 0.000 0.640 54 A CB -0.775 18.241 19.000 0.028 0.000 0.811 54 A HN 0.864 nan 8.150 nan 0.000 0.451 55 T N -3.394 111.183 114.554 0.039 0.000 3.069 55 T HA 0.295 4.646 4.350 0.000 0.000 0.252 55 T C 0.552 175.275 174.700 0.038 0.000 1.053 55 T CA 0.384 62.504 62.100 0.032 0.000 0.964 55 T CB -0.169 68.714 68.868 0.025 0.000 1.005 55 T HN 0.141 nan 8.240 nan 0.000 0.532 56 S N 2.191 117.930 115.700 0.065 0.000 2.562 56 S HA 0.444 4.914 4.470 0.000 0.000 0.281 56 S C 0.109 174.742 174.600 0.055 0.000 1.333 56 S CA -0.225 58.028 58.200 0.089 0.000 1.052 56 S CB 0.749 64.054 63.200 0.175 0.000 0.884 56 S HN 0.513 nan 8.310 nan 0.000 0.506 57 T N 3.761 118.298 114.554 -0.028 0.000 2.906 57 T HA 0.486 4.836 4.350 0.000 0.000 0.295 57 T C -2.692 171.722 174.700 -0.477 0.000 1.061 57 T CA -1.263 60.742 62.100 -0.158 0.000 1.000 57 T CB 1.653 70.440 68.868 -0.135 0.000 1.103 57 T HN 0.233 nan 8.240 nan 0.000 0.486 58 P HA 0.239 nan 4.420 nan 0.000 0.267 58 P C -1.161 175.555 177.300 -0.974 0.000 1.200 58 P CA -0.337 61.671 63.100 -1.819 0.000 0.772 58 P CB 0.491 31.273 31.700 -1.529 0.000 0.855 59 V N 2.278 121.690 119.914 -0.837 0.000 2.540 59 V HA 0.539 4.659 4.120 0.000 0.000 0.302 59 V C -0.717 175.307 176.094 -0.117 0.000 1.035 59 V CA -0.327 61.812 62.300 -0.269 0.000 0.873 59 V CB 1.873 33.663 31.823 -0.054 0.000 0.992 59 V HN 0.497 nan 8.190 nan 0.000 0.428 60 S N 7.428 123.082 115.700 -0.077 0.000 2.667 60 S HA 0.610 5.081 4.470 0.000 0.000 0.304 60 S C -0.708 173.898 174.600 0.010 0.000 1.135 60 S CA -0.587 57.606 58.200 -0.012 0.000 1.125 60 S CB 0.240 63.416 63.200 -0.039 0.000 0.996 60 S HN 0.625 nan 8.310 nan 0.000 0.474 61 I N 4.704 125.297 120.570 0.038 0.000 2.331 61 I HA 0.357 4.527 4.170 0.000 0.000 0.292 61 I C 0.537 176.642 176.117 -0.021 0.000 0.998 61 I CA -0.952 60.360 61.300 0.020 0.000 1.267 61 I CB 0.952 38.973 38.000 0.035 0.000 1.386 61 I HN 0.317 nan 8.210 nan 0.000 0.476 62 K N 4.344 124.730 120.400 -0.024 0.000 2.414 62 K HA 0.004 4.325 4.320 0.000 0.000 0.272 62 K C -0.145 176.360 176.600 -0.157 0.000 0.993 62 K CA -0.024 56.238 56.287 -0.041 0.000 0.964 62 K CB 0.578 33.081 32.500 0.005 0.000 0.925 62 K HN 0.450 nan 8.250 nan 0.000 0.487 63 Q N 3.072 122.801 119.800 -0.118 0.000 2.293 63 Q HA 0.072 4.412 4.340 0.000 0.000 0.263 63 Q C -1.167 174.769 176.000 -0.107 0.000 1.002 63 Q CA 0.092 55.785 55.803 -0.182 0.000 0.910 63 Q CB 0.188 28.910 28.738 -0.026 0.000 1.185 63 Q HN 0.226 nan 8.270 nan 0.000 0.401 64 Y N 4.676 125.022 120.300 0.077 0.000 2.610 64 Y HA 0.209 4.759 4.550 0.001 0.000 0.332 64 Y C -1.681 174.250 175.900 0.053 0.000 1.201 64 Y CA -2.266 55.870 58.100 0.060 0.000 1.465 64 Y CB -0.521 37.976 38.460 0.063 0.000 1.283 64 Y HN 0.620 nan 8.280 nan 0.000 0.563 65 P HA -0.021 nan 4.420 nan 0.000 0.264 65 P C -0.411 176.954 177.300 0.108 0.000 1.183 65 P CA 0.256 63.417 63.100 0.101 0.000 0.763 65 P CB 0.398 32.144 31.700 0.075 0.000 0.807 66 M N 2.821 122.461 119.600 0.067 0.000 2.294 66 M HA 0.313 4.793 4.480 0.000 0.000 0.335 66 M C 0.098 176.416 176.300 0.029 0.000 1.079 66 M CA -0.557 54.785 55.300 0.070 0.000 0.982 66 M CB 1.323 33.964 32.600 0.070 0.000 1.651 66 M HN 0.396 nan 8.290 nan 0.000 0.437 67 S N 2.748 118.472 115.700 0.040 0.000 2.589 67 S HA 0.035 4.505 4.470 0.000 0.000 0.265 67 S C 0.685 175.275 174.600 -0.017 0.000 1.342 67 S CA -0.238 57.971 58.200 0.016 0.000 1.005 67 S CB 1.148 64.369 63.200 0.034 0.000 0.909 67 S HN 0.951 nan 8.310 nan 0.000 0.555 68 Q N 0.413 120.198 119.800 -0.026 0.000 2.124 68 Q HA -0.200 4.141 4.340 0.000 0.000 0.202 68 Q C 2.051 178.011 176.000 -0.066 0.000 0.977 68 Q CA 1.780 57.557 55.803 -0.043 0.000 0.850 68 Q CB -0.264 28.455 28.738 -0.032 0.000 0.901 68 Q HN 0.957 nan 8.270 nan 0.000 0.429 69 E N -0.297 119.862 120.200 -0.068 0.000 2.058 69 E HA -0.243 4.108 4.350 0.000 0.000 0.194 69 E C 1.791 178.179 176.600 -0.354 0.000 0.997 69 E CA 1.228 57.548 56.400 -0.132 0.000 0.801 69 E CB -0.189 29.481 29.700 -0.049 0.000 0.746 69 E HN 0.479 nan 8.360 nan 0.000 0.450 70 A N 1.333 123.974 122.820 -0.299 0.000 1.873 70 A HA -0.192 4.129 4.320 0.000 0.000 0.215 70 A C 2.211 179.677 177.584 -0.198 0.000 1.186 70 A CA 1.640 53.427 52.037 -0.416 0.000 0.616 70 A CB -0.601 18.407 19.000 0.015 0.000 0.823 70 A HN 0.275 nan 8.150 nan 0.000 0.442 71 R N -0.826 119.643 120.500 -0.051 0.000 2.091 71 R HA -0.129 4.211 4.340 0.000 0.000 0.238 71 R C 1.713 178.080 176.300 0.112 0.000 1.136 71 R CA 1.660 57.800 56.100 0.067 0.000 0.959 71 R CB -0.409 29.855 30.300 -0.060 0.000 0.856 71 R HN 0.365 nan 8.270 nan 0.000 0.437 72 L N 0.045 121.263 121.223 -0.008 0.000 2.141 72 L HA 0.025 4.365 4.340 0.000 0.000 0.209 72 L C 2.413 179.285 176.870 0.004 0.000 1.094 72 L CA 2.039 56.886 54.840 0.011 0.000 0.763 72 L CB -1.003 41.040 42.059 -0.027 0.000 0.908 72 L HN 0.418 nan 8.230 nan 0.000 0.437 73 G N -0.814 107.910 108.800 -0.126 0.000 2.403 73 G HA2 -0.150 3.810 3.960 0.000 0.000 0.216 73 G HA3 -0.150 3.810 3.960 0.000 0.000 0.216 73 G C 1.672 176.672 174.900 0.167 0.000 1.154 73 G CA 0.563 45.617 45.100 -0.077 0.000 0.784 73 G HN 0.366 nan 8.290 nan 0.000 0.538 74 I N 0.147 120.826 120.570 0.181 0.000 2.500 74 I HA -0.023 4.147 4.170 0.000 0.000 0.252 74 I C 2.573 178.815 176.117 0.208 0.000 1.142 74 I CA 0.707 62.172 61.300 0.275 0.000 1.451 74 I CB -0.135 38.031 38.000 0.275 0.000 1.093 74 I HN 0.126 nan 8.210 nan 0.000 0.430 75 K N 1.606 122.163 120.400 0.262 0.000 2.052 75 K HA -0.226 4.094 4.320 0.000 0.000 0.215 75 K C -0.582 176.043 176.600 0.041 0.000 1.053 75 K CA 2.212 58.632 56.287 0.220 0.000 0.934 75 K CB -0.957 31.721 32.500 0.297 0.000 0.717 75 K HN 0.169 nan 8.250 nan 0.000 0.450 76 P HA -0.128 nan 4.420 nan 0.000 0.215 76 P C 0.472 177.665 177.300 -0.177 0.000 1.153 76 P CA 1.544 64.571 63.100 -0.121 0.000 0.853 76 P CB -0.046 31.529 31.700 -0.208 0.000 0.788 77 H N -1.360 117.699 119.070 -0.018 0.000 2.357 77 H HA -0.061 4.495 4.556 0.000 0.000 0.301 77 H C 1.893 177.165 175.328 -0.093 0.000 1.082 77 H CA 0.919 56.954 56.048 -0.022 0.000 1.342 77 H CB -0.642 29.128 29.762 0.013 0.000 1.389 77 H HN 0.017 nan 8.280 nan 0.000 0.511 78 I N 0.663 121.169 120.570 -0.108 0.000 2.226 78 I HA -0.222 3.948 4.170 0.000 0.000 0.245 78 I C 2.355 178.341 176.117 -0.217 0.000 1.100 78 I CA 1.258 62.374 61.300 -0.307 0.000 1.374 78 I CB -0.896 36.623 38.000 -0.802 0.000 1.057 78 I HN 0.309 nan 8.210 nan 0.000 0.413 79 Q N 1.297 121.011 119.800 -0.143 0.000 2.084 79 Q HA -0.210 4.131 4.340 0.000 0.000 0.202 79 Q C 2.386 178.344 176.000 -0.070 0.000 0.978 79 Q CA 1.730 57.483 55.803 -0.084 0.000 0.844 79 Q CB -0.368 28.347 28.738 -0.038 0.000 0.898 79 Q HN 0.353 nan 8.270 nan 0.000 0.426 80 R N -0.611 119.855 120.500 -0.057 0.000 2.081 80 R HA -0.100 4.240 4.340 0.000 0.000 0.235 80 R C 2.157 178.435 176.300 -0.036 0.000 1.131 80 R CA 1.462 57.543 56.100 -0.032 0.000 0.960 80 R CB -0.303 29.992 30.300 -0.009 0.000 0.856 80 R HN 0.372 nan 8.270 nan 0.000 0.436 81 L N 0.529 121.721 121.223 -0.052 0.000 2.141 81 L HA -0.157 4.183 4.340 0.000 0.000 0.209 81 L C 2.388 179.178 176.870 -0.133 0.000 1.094 81 L CA 0.906 55.691 54.840 -0.093 0.000 0.763 81 L CB -0.273 41.715 42.059 -0.119 0.000 0.908 81 L HN 0.266 nan 8.230 nan 0.000 0.437 82 L N -0.589 120.552 121.223 -0.137 0.000 2.056 82 L HA -0.198 4.143 4.340 0.000 0.000 0.207 82 L C 2.212 179.031 176.870 -0.085 0.000 1.078 82 L CA 1.015 55.778 54.840 -0.129 0.000 0.749 82 L CB -0.516 41.469 42.059 -0.122 0.000 0.901 82 L HN 0.261 nan 8.230 nan 0.000 0.433 83 D N -0.235 120.127 120.400 -0.064 0.000 2.144 83 D HA -0.200 4.440 4.640 0.000 0.000 0.199 83 D C 2.156 178.434 176.300 -0.037 0.000 0.984 83 D CA 1.146 55.121 54.000 -0.041 0.000 0.834 83 D CB -0.101 40.682 40.800 -0.028 0.000 0.955 83 D HN 0.417 nan 8.370 nan 0.000 0.465 84 Q N -0.684 119.091 119.800 -0.041 0.000 2.435 84 Q HA 0.144 4.484 4.340 0.000 0.000 0.207 84 Q C 1.206 177.178 176.000 -0.046 0.000 0.956 84 Q CA 0.636 56.420 55.803 -0.032 0.000 0.917 84 Q CB 0.456 29.179 28.738 -0.024 0.000 0.997 84 Q HN 0.333 nan 8.270 nan 0.000 0.497 85 G N 0.704 109.464 108.800 -0.067 0.000 2.159 85 G HA2 -0.283 3.677 3.960 0.000 0.000 0.256 85 G HA3 -0.283 3.677 3.960 0.000 0.000 0.256 85 G C 0.703 175.550 174.900 -0.088 0.000 0.977 85 G CA 0.384 45.442 45.100 -0.071 0.000 0.652 85 G HN 0.397 nan 8.290 nan 0.000 0.531 86 I N -0.343 120.154 120.570 -0.122 0.000 2.617 86 I HA 0.201 4.371 4.170 0.000 0.000 0.256 86 I C 1.301 177.311 176.117 -0.179 0.000 1.167 86 I CA 0.863 62.067 61.300 -0.160 0.000 1.469 86 I CB -0.036 37.783 38.000 -0.300 0.000 1.098 86 I HN 0.123 nan 8.210 nan 0.000 0.436 87 L N 1.198 122.270 121.223 -0.251 0.000 2.346 87 L HA 0.578 4.918 4.340 0.000 0.000 0.274 87 L C -0.772 175.948 176.870 -0.251 0.000 1.007 87 L CA -0.781 53.838 54.840 -0.369 0.000 0.818 87 L CB 2.324 44.098 42.059 -0.476 0.000 1.284 87 L HN -0.172 nan 8.230 nan 0.000 0.424 88 V N 0.510 120.274 119.914 -0.250 0.000 3.049 88 V HA 0.641 4.761 4.120 0.000 0.000 0.309 88 V C -2.836 173.144 176.094 -0.190 0.000 1.148 88 V CA -2.382 59.813 62.300 -0.174 0.000 0.990 88 V CB 1.837 33.591 31.823 -0.115 0.000 1.039 88 V HN 0.468 nan 8.190 nan 0.000 0.430 89 P HA 0.545 nan 4.420 nan 0.000 0.272 89 P C -0.432 176.803 177.300 -0.108 0.000 1.230 89 P CA 0.036 63.060 63.100 -0.127 0.000 0.788 89 P CB 0.502 32.154 31.700 -0.079 0.000 0.949 90 C N 0.107 119.346 119.300 -0.101 0.000 3.275 90 C HA 0.618 5.078 4.460 0.000 0.000 0.340 90 C C -1.762 173.199 174.990 -0.048 0.000 1.366 90 C CA -0.606 58.372 59.018 -0.066 0.000 1.227 90 C CB 0.981 28.682 27.740 -0.065 0.000 1.512 90 C HN 0.602 nan 8.230 nan 0.000 0.461 91 Q N 1.529 121.317 119.800 -0.020 0.000 2.320 91 Q HA 0.664 5.005 4.340 0.000 0.000 0.268 91 Q C -0.966 175.046 176.000 0.020 0.000 1.023 91 Q CA 0.235 56.035 55.803 -0.006 0.000 0.744 91 Q CB 1.669 30.404 28.738 -0.006 0.000 1.246 91 Q HN 1.052 nan 8.270 nan 0.000 0.462 92 S N 3.227 118.951 115.700 0.040 0.000 2.548 92 S HA 0.608 5.078 4.470 0.000 0.000 0.286 92 S C -2.181 172.472 174.600 0.089 0.000 1.098 92 S CA -1.509 56.749 58.200 0.096 0.000 0.930 92 S CB 1.399 64.687 63.200 0.146 0.000 1.070 92 S HN 0.632 nan 8.310 nan 0.000 0.480 93 P HA 0.122 nan 4.420 nan 0.000 0.241 93 P C -0.491 176.733 177.300 -0.126 0.000 1.191 93 P CA 0.292 63.354 63.100 -0.064 0.000 0.771 93 P CB 0.025 31.639 31.700 -0.143 0.000 0.929 94 W N 1.074 122.362 121.300 -0.020 0.000 2.449 94 W HA 0.521 5.181 4.660 0.000 0.000 0.331 94 W C 0.247 176.773 176.519 0.012 0.000 1.119 94 W CA -0.114 57.222 57.345 -0.016 0.000 1.240 94 W CB 0.689 30.121 29.460 -0.047 0.000 1.251 94 W HN -0.159 nan 8.180 nan 0.000 0.576 95 N N 0.413 119.280 118.700 0.279 0.000 2.554 95 N HA 0.429 5.170 4.740 0.000 0.000 0.271 95 N C -1.476 174.154 175.510 0.200 0.000 1.081 95 N CA -0.395 52.781 53.050 0.211 0.000 0.994 95 N CB 1.189 39.750 38.487 0.123 0.000 1.641 95 N HN 0.324 nan 8.380 nan 0.000 0.511 96 T N 0.413 115.107 114.554 0.233 0.000 2.907 96 T HA 0.687 5.037 4.350 0.000 0.000 0.292 96 T C -2.968 171.820 174.700 0.146 0.000 1.043 96 T CA -1.791 60.420 62.100 0.186 0.000 1.003 96 T CB 2.173 71.179 68.868 0.230 0.000 1.084 96 T HN 0.248 nan 8.240 nan 0.000 0.483 97 P HA 0.410 nan 4.420 nan 0.000 0.277 97 P C -1.029 176.298 177.300 0.045 0.000 1.240 97 P CA -0.651 62.399 63.100 -0.083 0.000 0.798 97 P CB 0.887 32.267 31.700 -0.534 0.000 0.979 98 L N 2.821 124.083 121.223 0.065 0.000 2.343 98 L HA 0.443 4.784 4.340 0.000 0.000 0.275 98 L C -0.232 176.731 176.870 0.155 0.000 1.056 98 L CA -0.526 54.359 54.840 0.075 0.000 0.804 98 L CB 0.702 42.813 42.059 0.087 0.000 1.203 98 L HN 0.275 nan 8.230 nan 0.000 0.440 99 L N 4.667 125.979 121.223 0.148 0.000 2.365 99 L HA 0.521 4.862 4.340 0.000 0.000 0.273 99 L C -2.303 174.669 176.870 0.169 0.000 1.000 99 L CA -1.740 53.210 54.840 0.183 0.000 0.819 99 L CB 2.056 44.211 42.059 0.159 0.000 1.284 99 L HN 0.440 nan 8.230 nan 0.000 0.418 100 P HA 0.171 nan 4.420 nan 0.000 0.280 100 P C -0.910 176.483 177.300 0.157 0.000 1.386 100 P CA -0.157 63.121 63.100 0.296 0.000 0.899 100 P CB 0.785 32.715 31.700 0.383 0.000 1.098 101 V N 5.354 125.309 119.914 0.068 0.000 2.398 101 V HA 0.376 4.497 4.120 0.000 0.000 0.286 101 V C 0.351 176.299 176.094 -0.244 0.000 1.026 101 V CA -0.450 61.805 62.300 -0.075 0.000 0.868 101 V CB 1.430 33.229 31.823 -0.040 0.000 0.982 101 V HN 0.455 nan 8.190 nan 0.000 0.443 102 K N 4.204 124.398 120.400 -0.343 0.000 2.616 102 K HA 0.517 4.837 4.320 0.000 0.000 0.241 102 K C 0.220 176.690 176.600 -0.216 0.000 0.961 102 K CA -0.956 55.085 56.287 -0.410 0.000 0.942 102 K CB 1.654 33.698 32.500 -0.760 0.000 1.153 102 K HN 0.168 nan 8.250 nan 0.000 0.452 103 K N 0.873 121.187 120.400 -0.143 0.000 2.052 103 K HA -0.107 4.213 4.320 0.000 0.000 0.215 103 K C -1.053 175.497 176.600 -0.082 0.000 1.053 103 K CA 1.568 57.799 56.287 -0.094 0.000 0.934 103 K CB -1.619 30.839 32.500 -0.071 0.000 0.717 103 K HN 0.557 nan 8.250 nan 0.000 0.450 104 P HA -0.004 nan 4.420 nan 0.000 0.321 104 P C 1.342 178.605 177.300 -0.061 0.000 1.338 104 P CA 0.471 63.537 63.100 -0.057 0.000 0.764 104 P CB -0.124 31.551 31.700 -0.042 0.000 1.641 105 G N -1.931 106.845 108.800 -0.041 0.000 2.411 105 G HA2 -0.028 3.933 3.960 0.000 0.000 0.213 105 G HA3 -0.028 3.933 3.960 0.000 0.000 0.213 105 G C 0.951 175.829 174.900 -0.036 0.000 1.166 105 G CA 1.516 46.597 45.100 -0.032 0.000 0.802 105 G HN 0.591 nan 8.290 nan 0.000 0.533 106 T N -0.999 113.537 114.554 -0.030 0.000 3.918 106 T HA 0.167 4.517 4.350 0.000 0.000 0.318 106 T C 0.348 175.067 174.700 0.031 0.000 0.885 106 T CA -0.229 61.867 62.100 -0.006 0.000 0.947 106 T CB -0.576 68.326 68.868 0.057 0.000 1.170 106 T HN 0.153 nan 8.240 nan 0.000 0.612 107 N N 2.452 121.144 118.700 -0.013 0.000 2.235 107 N HA 0.169 4.910 4.740 0.000 0.000 0.267 107 N C -0.069 175.476 175.510 0.058 0.000 1.298 107 N CA 0.218 53.289 53.050 0.035 0.000 0.936 107 N CB -0.047 38.447 38.487 0.012 0.000 1.035 107 N HN 0.539 nan 8.380 nan 0.000 0.451 108 D N -0.210 120.231 120.400 0.069 0.000 2.601 108 D HA -0.170 4.470 4.640 0.000 0.000 0.229 108 D C -0.551 175.788 176.300 0.065 0.000 1.140 108 D CA 0.828 54.905 54.000 0.129 0.000 0.862 108 D CB 0.138 40.991 40.800 0.088 0.000 1.192 108 D HN 0.268 nan 8.370 nan 0.000 0.480 109 Y N 0.396 120.745 120.300 0.081 0.000 2.654 109 Y HA 0.560 5.111 4.550 0.000 0.000 0.327 109 Y C 0.474 176.349 175.900 -0.040 0.000 1.122 109 Y CA -0.815 57.315 58.100 0.050 0.000 1.227 109 Y CB 1.515 40.031 38.460 0.092 0.000 1.370 109 Y HN 0.592 nan 8.280 nan 0.000 0.528 110 R N -0.128 120.416 120.500 0.074 0.000 3.737 110 R HA 0.291 4.631 4.340 0.000 0.000 0.240 110 R C -3.595 172.675 176.300 -0.050 0.000 1.044 110 R CA -1.661 54.314 56.100 -0.208 0.000 1.164 110 R CB 0.932 31.086 30.300 -0.244 0.000 1.244 110 R HN 0.246 nan 8.270 nan 0.000 0.537 111 P HA 0.135 nan 4.420 nan 0.000 0.276 111 P C -0.668 176.631 177.300 -0.002 0.000 1.235 111 P CA -0.348 62.755 63.100 0.006 0.000 0.772 111 P CB 1.479 33.163 31.700 -0.027 0.000 0.871 112 V N 4.490 124.412 119.914 0.014 0.000 2.483 112 V HA 0.274 4.394 4.120 0.000 0.000 0.297 112 V C 0.274 176.382 176.094 0.024 0.000 1.027 112 V CA -0.568 61.737 62.300 0.009 0.000 0.855 112 V CB 1.570 33.401 31.823 0.014 0.000 0.995 112 V HN 0.549 nan 8.190 nan 0.000 0.424 113 Q N 2.679 122.489 119.800 0.016 0.000 2.243 113 Q HA 0.302 4.642 4.340 0.000 0.000 0.252 113 Q C -0.738 175.316 176.000 0.090 0.000 0.909 113 Q CA -0.567 55.265 55.803 0.048 0.000 0.922 113 Q CB 1.357 30.139 28.738 0.074 0.000 1.215 113 Q HN 0.772 nan 8.270 nan 0.000 0.427 114 D N 4.722 125.196 120.400 0.124 0.000 2.468 114 D HA 0.118 4.759 4.640 0.000 0.000 0.218 114 D C -0.081 176.315 176.300 0.160 0.000 1.155 114 D CA -0.015 54.069 54.000 0.140 0.000 0.924 114 D CB 0.354 41.259 40.800 0.175 0.000 1.029 114 D HN 0.638 nan 8.370 nan 0.000 0.515 115 L N 3.495 124.817 121.223 0.164 0.000 2.653 115 L HA 0.230 4.571 4.340 0.000 0.000 0.232 115 L C 2.170 179.154 176.870 0.190 0.000 1.169 115 L CA -0.199 54.767 54.840 0.209 0.000 0.951 115 L CB 0.070 42.286 42.059 0.262 0.000 1.181 115 L HN 0.221 nan 8.230 nan 0.000 0.460 116 R N 0.113 120.705 120.500 0.153 0.000 2.105 116 R HA -0.151 4.189 4.340 0.000 0.000 0.239 116 R C 1.737 178.122 176.300 0.142 0.000 1.135 116 R CA 1.104 57.283 56.100 0.132 0.000 0.967 116 R CB 0.006 30.371 30.300 0.107 0.000 0.861 116 R HN 0.312 nan 8.270 nan 0.000 0.442 117 E N 0.120 120.414 120.200 0.156 0.000 2.274 117 E HA -0.082 4.269 4.350 0.000 0.000 0.194 117 E C 2.021 178.747 176.600 0.210 0.000 0.996 117 E CA 0.679 57.177 56.400 0.164 0.000 0.840 117 E CB 0.111 29.906 29.700 0.159 0.000 0.772 117 E HN 0.150 nan 8.360 nan 0.000 0.491 118 V N 2.019 122.061 119.914 0.212 0.000 2.346 118 V HA -0.175 3.946 4.120 0.000 0.000 0.244 118 V C 1.914 178.107 176.094 0.165 0.000 1.037 118 V CA 1.195 63.596 62.300 0.168 0.000 1.029 118 V CB -0.398 31.455 31.823 0.050 0.000 0.663 118 V HN 0.184 nan 8.190 nan 0.000 0.454 119 N N 0.747 119.574 118.700 0.212 0.000 2.094 119 N HA -0.205 4.535 4.740 0.000 0.000 0.191 119 N C 1.759 177.357 175.510 0.146 0.000 1.023 119 N CA 1.456 54.632 53.050 0.211 0.000 0.857 119 N CB -0.321 38.260 38.487 0.157 0.000 1.013 119 N HN 0.503 nan 8.380 nan 0.000 0.426 120 K N 0.405 120.883 120.400 0.131 0.000 2.280 120 K HA 0.005 4.325 4.320 0.000 0.000 0.202 120 K C 1.670 178.340 176.600 0.116 0.000 1.047 120 K CA 0.818 57.169 56.287 0.107 0.000 0.942 120 K CB 0.066 32.626 32.500 0.099 0.000 0.739 120 K HN 0.164 nan 8.250 nan 0.000 0.457 121 R N 0.138 120.729 120.500 0.152 0.000 2.334 121 R HA 0.130 4.471 4.340 0.000 0.000 0.216 121 R C -0.253 176.128 176.300 0.135 0.000 0.905 121 R CA -0.097 56.104 56.100 0.168 0.000 1.064 121 R CB 0.716 31.191 30.300 0.292 0.000 1.046 121 R HN -0.099 nan 8.270 nan 0.000 0.508 122 V N 1.850 121.837 119.914 0.122 0.000 2.465 122 V HA 0.061 4.182 4.120 0.000 0.000 0.279 122 V C 0.181 176.338 176.094 0.106 0.000 1.045 122 V CA -0.759 61.614 62.300 0.121 0.000 0.938 122 V CB 1.542 33.509 31.823 0.240 0.000 0.986 122 V HN 0.096 nan 8.190 nan 0.000 0.467 123 E N 3.751 124.003 120.200 0.087 0.000 2.452 123 E HA 0.000 4.350 4.350 0.000 0.000 0.261 123 E C -0.235 176.400 176.600 0.058 0.000 0.987 123 E CA 0.094 56.534 56.400 0.065 0.000 0.926 123 E CB 0.340 30.074 29.700 0.056 0.000 0.934 123 E HN 0.601 nan 8.360 nan 0.000 0.452 124 D N 3.117 123.540 120.400 0.039 0.000 2.362 124 D HA 0.224 4.865 4.640 0.000 0.000 0.242 124 D C 0.337 176.651 176.300 0.023 0.000 1.132 124 D CA 0.099 54.109 54.000 0.018 0.000 0.907 124 D CB 0.515 41.324 40.800 0.015 0.000 1.195 124 D HN 0.475 nan 8.370 nan 0.000 0.429 125 I N -1.779 118.794 120.570 0.005 0.000 2.846 125 I HA 0.387 4.558 4.170 0.000 0.000 0.307 125 I C -0.176 175.967 176.117 0.043 0.000 1.053 125 I CA -1.126 60.191 61.300 0.028 0.000 1.050 125 I CB 1.924 39.931 38.000 0.012 0.000 1.239 125 I HN 0.132 nan 8.210 nan 0.000 0.439 126 H N 3.894 122.950 119.070 -0.022 0.000 2.886 126 H HA 0.330 4.886 4.556 0.000 0.000 0.329 126 H C -2.365 172.945 175.328 -0.029 0.000 1.044 126 H CA -1.163 54.872 56.048 -0.022 0.000 1.456 126 H CB 0.779 30.531 29.762 -0.016 0.000 1.464 126 H HN 0.359 nan 8.280 nan 0.000 0.573 127 P HA 0.077 nan 4.420 nan 0.000 0.277 127 P C 0.139 177.279 177.300 -0.267 0.000 1.354 127 P CA -0.104 62.822 63.100 -0.290 0.000 0.891 127 P CB 0.590 32.133 31.700 -0.262 0.000 1.058 128 T N -1.175 113.320 114.554 -0.099 0.000 3.086 128 T HA 0.100 4.451 4.350 0.000 0.000 0.250 128 T C 0.604 175.301 174.700 -0.006 0.000 1.074 128 T CA -0.012 62.078 62.100 -0.017 0.000 0.988 128 T CB -0.159 68.727 68.868 0.031 0.000 0.988 128 T HN 0.000 nan 8.240 nan 0.000 0.530 129 V N 5.311 125.212 119.914 -0.022 0.000 2.470 129 V HA 0.290 4.410 4.120 0.000 0.000 0.276 129 V C -1.566 174.568 176.094 0.065 0.000 1.040 129 V CA -1.805 60.497 62.300 0.003 0.000 1.008 129 V CB 0.377 32.145 31.823 -0.093 0.000 0.990 129 V HN 0.446 nan 8.190 nan 0.000 0.477 130 P HA 0.190 nan 4.420 nan 0.000 0.274 130 P C -0.711 176.728 177.300 0.233 0.000 1.231 130 P CA -0.562 62.627 63.100 0.147 0.000 0.790 130 P CB 0.646 32.428 31.700 0.137 0.000 0.951 131 N N 1.822 120.618 118.700 0.159 0.000 2.508 131 N HA 0.116 4.856 4.740 0.000 0.000 0.264 131 N C -2.018 173.530 175.510 0.065 0.000 1.216 131 N CA -1.456 51.681 53.050 0.145 0.000 0.943 131 N CB -0.645 37.901 38.487 0.098 0.000 1.113 131 N HN 0.158 nan 8.380 nan 0.000 0.447 132 P HA -0.244 nan 4.420 nan 0.000 0.218 132 P C 0.823 178.066 177.300 -0.096 0.000 1.154 132 P CA 1.275 64.234 63.100 -0.234 0.000 0.872 132 P CB -0.129 31.380 31.700 -0.318 0.000 0.790 133 Y N 0.602 120.857 120.300 -0.076 0.000 2.097 133 Y HA -0.241 4.309 4.550 0.000 0.000 0.282 133 Y C 2.057 177.910 175.900 -0.079 0.000 1.152 133 Y CA 1.777 59.832 58.100 -0.075 0.000 1.136 133 Y CB -0.883 37.572 38.460 -0.008 0.000 0.975 133 Y HN -0.092 nan 8.280 nan 0.000 0.498 134 N N 0.185 119.010 118.700 0.209 0.000 2.188 134 N HA -0.161 4.580 4.740 0.000 0.000 0.184 134 N C 1.874 177.398 175.510 0.024 0.000 1.018 134 N CA 1.288 54.417 53.050 0.132 0.000 0.858 134 N CB -0.666 37.897 38.487 0.127 0.000 0.989 134 N HN 0.399 nan 8.380 nan 0.000 0.426 135 L N 1.132 122.364 121.223 0.015 0.000 2.042 135 L HA -0.058 4.282 4.340 0.000 0.000 0.210 135 L C 1.820 178.662 176.870 -0.046 0.000 1.076 135 L CA 1.347 56.198 54.840 0.018 0.000 0.749 135 L CB -0.504 41.594 42.059 0.064 0.000 0.893 135 L HN 0.089 nan 8.230 nan 0.000 0.432 136 L N -0.300 120.830 121.223 -0.155 0.000 2.362 136 L HA -0.078 4.262 4.340 0.000 0.000 0.219 136 L C 2.656 179.397 176.870 -0.216 0.000 1.134 136 L CA 1.627 56.330 54.840 -0.227 0.000 0.807 136 L CB -1.609 40.185 42.059 -0.441 0.000 0.927 136 L HN 0.607 nan 8.230 nan 0.000 0.447 137 S N -0.749 114.837 115.700 -0.191 0.000 2.469 137 S HA -0.072 4.398 4.470 0.000 0.000 0.238 137 S C 1.661 176.216 174.600 -0.074 0.000 0.998 137 S CA 0.820 58.940 58.200 -0.134 0.000 0.957 137 S CB -0.553 62.610 63.200 -0.063 0.000 0.764 137 S HN 0.407 nan 8.310 nan 0.000 0.514 138 G N 0.706 109.469 108.800 -0.061 0.000 3.440 138 G HA2 0.432 4.392 3.960 0.000 0.000 0.263 138 G HA3 0.432 4.392 3.960 0.000 0.000 0.263 138 G C -0.163 174.703 174.900 -0.058 0.000 1.236 138 G CA -0.457 44.619 45.100 -0.041 0.000 0.927 138 G HN 0.528 nan 8.290 nan 0.000 0.530 139 L N 1.511 122.693 121.223 -0.068 0.000 2.295 139 L HA 0.434 4.774 4.340 0.000 0.000 0.281 139 L C -2.294 174.564 176.870 -0.020 0.000 1.018 139 L CA -1.958 52.848 54.840 -0.057 0.000 0.841 139 L CB 2.181 44.198 42.059 -0.071 0.000 1.218 139 L HN -0.076 nan 8.230 nan 0.000 0.424 140 P HA 0.241 nan 4.420 nan 0.000 0.271 140 P C -2.236 175.140 177.300 0.126 0.000 1.218 140 P CA -1.110 62.024 63.100 0.057 0.000 0.780 140 P CB 0.428 32.174 31.700 0.077 0.000 0.901 141 P HA -0.143 nan 4.420 nan 0.000 0.221 141 P C 1.271 178.630 177.300 0.098 0.000 1.150 141 P CA 1.188 64.341 63.100 0.087 0.000 0.800 141 P CB -0.120 31.610 31.700 0.051 0.000 0.787 142 S N -2.057 113.724 115.700 0.135 0.000 2.423 142 S HA -0.145 4.325 4.470 0.000 0.000 0.231 142 S C 0.631 175.236 174.600 0.009 0.000 1.014 142 S CA 0.811 59.058 58.200 0.077 0.000 0.965 142 S CB -1.321 61.924 63.200 0.075 0.000 0.785 142 S HN 0.260 nan 8.310 nan 0.000 0.495 143 H N 1.749 120.837 119.070 0.029 0.000 2.787 143 H HA 0.451 5.007 4.556 0.000 0.000 0.275 143 H C 0.816 176.075 175.328 -0.115 0.000 1.183 143 H CA -0.458 55.599 56.048 0.016 0.000 1.290 143 H CB 0.609 30.406 29.762 0.059 0.000 1.438 143 H HN 0.232 nan 8.280 nan 0.000 0.487 144 Q N 1.670 121.372 119.800 -0.165 0.000 2.396 144 Q HA 0.012 4.352 4.340 0.000 0.000 0.209 144 Q C -0.255 175.107 176.000 -1.062 0.000 0.906 144 Q CA 0.277 55.752 55.803 -0.546 0.000 0.927 144 Q CB 0.522 29.026 28.738 -0.391 0.000 1.069 144 Q HN 0.594 nan 8.270 nan 0.000 0.523 145 W N 1.302 122.247 121.300 -0.591 0.000 2.332 145 W HA 0.323 4.983 4.660 0.001 0.000 0.306 145 W C -0.480 175.777 176.519 -0.436 0.000 1.149 145 W CA -0.470 56.602 57.345 -0.455 0.000 1.271 145 W CB 0.197 29.540 29.460 -0.195 0.000 1.243 145 W HN -0.068 nan 8.180 nan 0.000 0.459 146 Y N 1.523 121.884 120.300 0.101 0.000 2.487 146 Y HA 0.691 5.241 4.550 0.000 0.000 0.337 146 Y C 0.505 176.402 175.900 -0.005 0.000 1.076 146 Y CA -1.195 56.915 58.100 0.017 0.000 1.115 146 Y CB 2.018 40.444 38.460 -0.057 0.000 1.235 146 Y HN 0.036 nan 8.280 nan 0.000 0.468 147 T N 2.338 116.959 114.554 0.111 0.000 2.937 147 T HA 0.480 4.831 4.350 0.000 0.000 0.297 147 T C -1.235 173.424 174.700 -0.069 0.000 0.991 147 T CA -0.615 61.479 62.100 -0.010 0.000 0.990 147 T CB 1.097 69.924 68.868 -0.067 0.000 0.991 147 T HN 0.339 nan 8.240 nan 0.000 0.440 148 V N 5.475 125.352 119.914 -0.062 0.000 2.448 148 V HA 0.627 4.747 4.120 0.000 0.000 0.295 148 V C -0.541 175.545 176.094 -0.014 0.000 1.025 148 V CA -0.722 61.536 62.300 -0.070 0.000 0.859 148 V CB 1.554 33.368 31.823 -0.016 0.000 0.988 148 V HN 0.702 nan 8.190 nan 0.000 0.431 149 L N 4.810 126.026 121.223 -0.011 0.000 2.381 149 L HA 0.691 5.031 4.340 0.000 0.000 0.268 149 L C -1.010 175.882 176.870 0.036 0.000 0.997 149 L CA -0.670 54.181 54.840 0.020 0.000 0.818 149 L CB 2.492 44.525 42.059 -0.045 0.000 1.310 149 L HN 0.717 nan 8.230 nan 0.000 0.416 150 D N 3.188 123.616 120.400 0.046 0.000 2.502 150 D HA 0.364 5.004 4.640 0.000 0.000 0.249 150 D C -0.744 175.553 176.300 -0.005 0.000 1.092 150 D CA -0.548 53.462 54.000 0.016 0.000 0.839 150 D CB 2.236 43.041 40.800 0.008 0.000 1.264 150 D HN 0.318 nan 8.370 nan 0.000 0.511 151 L N 1.361 122.556 121.223 -0.048 0.000 2.367 151 L HA 0.177 4.517 4.340 0.000 0.000 0.275 151 L C 0.652 177.461 176.870 -0.101 0.000 1.129 151 L CA -0.509 54.303 54.840 -0.048 0.000 0.839 151 L CB 0.502 42.539 42.059 -0.036 0.000 1.133 151 L HN 0.267 nan 8.230 nan 0.000 0.453 152 K N 3.324 123.700 120.400 -0.040 0.000 2.276 152 K HA 0.070 4.391 4.320 0.000 0.000 0.283 152 K C -0.075 176.467 176.600 -0.096 0.000 1.044 152 K CA -0.072 56.178 56.287 -0.062 0.000 0.944 152 K CB 0.414 32.923 32.500 0.016 0.000 1.012 152 K HN 0.510 nan 8.250 nan 0.000 0.472 153 D N 3.126 123.406 120.400 -0.201 0.000 2.686 153 D HA -0.248 4.392 4.640 0.000 0.000 0.235 153 D C 0.575 176.722 176.300 -0.256 0.000 1.160 153 D CA 0.965 54.802 54.000 -0.272 0.000 0.645 153 D CB -1.088 39.708 40.800 -0.007 0.000 1.039 153 D HN 0.641 nan 8.370 nan 0.000 0.423 154 A N -0.086 122.463 122.820 -0.451 0.000 1.873 154 A HA -0.225 4.095 4.320 0.000 0.000 0.218 154 A C 1.895 179.310 177.584 -0.280 0.000 1.193 154 A CA 1.401 53.116 52.037 -0.537 0.000 0.629 154 A CB -0.491 17.755 19.000 -1.258 0.000 0.826 154 A HN 0.287 nan 8.150 nan 0.000 0.447 155 F N -0.893 118.790 119.950 -0.446 0.000 2.161 155 F HA -0.101 4.426 4.527 0.000 0.000 0.300 155 F C 1.978 177.850 175.800 0.120 0.000 1.089 155 F CA 0.280 58.190 58.000 -0.150 0.000 1.282 155 F CB -1.432 37.410 39.000 -0.263 0.000 1.010 155 F HN 0.212 nan 8.300 nan 0.000 0.485 156 F N -0.722 119.312 119.950 0.141 0.000 2.494 156 F HA -0.131 4.396 4.527 0.001 0.000 0.298 156 F C 2.356 178.228 175.800 0.120 0.000 1.106 156 F CA -0.135 57.933 58.000 0.112 0.000 1.452 156 F CB -1.781 37.266 39.000 0.079 0.000 1.085 156 F HN 0.020 nan 8.300 nan 0.000 0.569 157 C N -0.261 119.241 119.300 0.336 0.000 2.481 157 C HA 0.101 4.561 4.460 0.000 0.000 0.275 157 C C 1.361 176.468 174.990 0.195 0.000 1.419 157 C CA -0.177 58.977 59.018 0.227 0.000 1.773 157 C CB -1.217 26.672 27.740 0.250 0.000 1.862 157 C HN 0.011 nan 8.230 nan 0.000 0.530 158 L N 1.913 123.306 121.223 0.284 0.000 2.257 158 L HA 0.340 4.680 4.340 0.000 0.000 0.290 158 L C 0.247 177.211 176.870 0.157 0.000 1.044 158 L CA -0.150 54.818 54.840 0.213 0.000 0.810 158 L CB 0.446 42.665 42.059 0.266 0.000 1.193 158 L HN 0.237 nan 8.230 nan 0.000 0.425 159 R N 3.101 123.663 120.500 0.103 0.000 2.641 159 R HA 0.432 4.772 4.340 0.000 0.000 0.269 159 R C -0.628 175.725 176.300 0.089 0.000 1.074 159 R CA -0.343 55.805 56.100 0.081 0.000 1.133 159 R CB 0.735 31.063 30.300 0.046 0.000 1.029 159 R HN 0.498 nan 8.270 nan 0.000 0.488 160 L N 1.948 123.223 121.223 0.086 0.000 2.317 160 L HA 0.265 4.606 4.340 0.000 0.000 0.281 160 L C 0.185 177.119 176.870 0.106 0.000 1.024 160 L CA -0.812 54.091 54.840 0.106 0.000 0.810 160 L CB 1.420 43.549 42.059 0.116 0.000 1.240 160 L HN 0.626 nan 8.230 nan 0.000 0.427 161 H N 4.730 123.827 119.070 0.046 0.000 2.897 161 H HA 0.036 4.593 4.556 0.001 0.000 0.347 161 H C -1.788 173.558 175.328 0.030 0.000 1.068 161 H CA -0.576 55.492 56.048 0.033 0.000 1.426 161 H CB 1.195 30.973 29.762 0.027 0.000 1.410 161 H HN 0.306 nan 8.280 nan 0.000 0.597 162 P HA -0.158 nan 4.420 nan 0.000 0.218 162 P C 1.016 178.401 177.300 0.143 0.000 1.146 162 P CA 1.708 64.806 63.100 -0.004 0.000 0.813 162 P CB 0.253 31.891 31.700 -0.103 0.000 0.778 163 T N -1.948 112.834 114.554 0.379 0.000 2.951 163 T HA -0.037 4.313 4.350 0.000 0.000 0.268 163 T C 1.681 176.427 174.700 0.077 0.000 1.073 163 T CA 1.394 63.616 62.100 0.203 0.000 1.134 163 T CB -0.422 68.529 68.868 0.139 0.000 0.884 163 T HN 0.110 nan 8.240 nan 0.000 0.479 164 S N 0.754 116.507 115.700 0.088 0.000 2.517 164 S HA 0.099 4.569 4.470 0.000 0.000 0.214 164 S C 1.944 176.536 174.600 -0.012 0.000 0.991 164 S CA -0.136 58.052 58.200 -0.021 0.000 0.906 164 S CB 0.066 63.278 63.200 0.021 0.000 0.789 164 S HN 0.488 nan 8.310 nan 0.000 0.513 165 Q N 1.263 121.108 119.800 0.075 0.000 2.096 165 Q HA -0.084 4.256 4.340 0.000 0.000 0.204 165 Q C -0.872 175.167 176.000 0.065 0.000 0.982 165 Q CA 1.480 57.360 55.803 0.128 0.000 0.850 165 Q CB -1.195 27.599 28.738 0.094 0.000 0.901 165 Q HN 0.412 nan 8.270 nan 0.000 0.422 166 P HA -0.163 nan 4.420 nan 0.000 0.221 166 P C 1.101 178.280 177.300 -0.202 0.000 1.145 166 P CA 0.794 63.880 63.100 -0.024 0.000 0.795 166 P CB 0.002 31.731 31.700 0.049 0.000 0.775 167 L N -1.574 119.280 121.223 -0.614 0.000 2.127 167 L HA -0.071 4.269 4.340 0.000 0.000 0.211 167 L C 1.181 177.506 176.870 -0.909 0.000 1.089 167 L CA 1.874 55.910 54.840 -1.341 0.000 0.757 167 L CB -1.017 40.026 42.059 -1.695 0.000 0.899 167 L HN -0.120 nan 8.230 nan 0.000 0.434 168 F N 0.014 119.898 119.950 -0.110 0.000 2.668 168 F HA 0.486 5.014 4.527 0.000 0.000 0.297 168 F C 1.181 177.173 175.800 0.321 0.000 1.124 168 F CA -0.290 57.790 58.000 0.134 0.000 1.353 168 F CB -1.117 38.017 39.000 0.223 0.000 0.992 168 F HN 0.008 nan 8.300 nan 0.000 0.524 169 A N 1.129 124.124 122.820 0.292 0.000 2.445 169 A HA 0.512 4.832 4.320 0.000 0.000 0.242 169 A C -0.390 177.379 177.584 0.309 0.000 1.075 169 A CA 0.042 52.193 52.037 0.190 0.000 0.777 169 A CB -0.148 18.905 19.000 0.087 0.000 1.013 169 A HN 0.372 nan 8.150 nan 0.000 0.493 170 F N -0.837 119.186 119.950 0.122 0.000 2.664 170 F HA 0.725 5.252 4.527 0.001 0.000 0.317 170 F C -0.443 175.423 175.800 0.110 0.000 1.108 170 F CA -1.130 56.947 58.000 0.129 0.000 0.957 170 F CB 1.237 40.339 39.000 0.168 0.000 1.365 170 F HN 0.646 nan 8.300 nan 0.000 0.475 171 E N 1.758 122.142 120.200 0.306 0.000 2.266 171 E HA 0.229 4.579 4.350 0.000 0.000 0.277 171 E C -1.898 174.932 176.600 0.383 0.000 1.018 171 E CA -0.688 55.827 56.400 0.191 0.000 0.840 171 E CB 1.356 31.130 29.700 0.123 0.000 1.082 171 E HN 0.736 nan 8.360 nan 0.000 0.395 172 W N 5.374 126.686 121.300 0.020 0.000 3.326 172 W HA 0.363 5.023 4.660 0.000 0.000 0.333 172 W C -1.444 175.080 176.519 0.008 0.000 1.108 172 W CA -0.463 56.915 57.345 0.056 0.000 1.245 172 W CB 1.358 30.851 29.460 0.054 0.000 1.331 172 W HN 0.699 nan 8.180 nan 0.000 0.464 173 R N 2.506 122.546 120.500 -0.766 0.000 2.846 173 R HA 0.394 4.734 4.340 0.000 0.000 0.263 173 R C -1.496 174.418 176.300 -0.642 0.000 1.080 173 R CA -0.966 54.825 56.100 -0.515 0.000 0.961 173 R CB 2.089 32.230 30.300 -0.264 0.000 1.231 173 R HN 0.274 nan 8.270 nan 0.000 0.465 174 D N 0.587 120.792 120.400 -0.325 0.000 2.686 174 D HA 0.245 4.886 4.640 0.000 0.000 0.249 174 D C -2.161 174.052 176.300 -0.144 0.000 1.260 174 D CA -1.905 51.955 54.000 -0.232 0.000 0.910 174 D CB 2.219 42.948 40.800 -0.119 0.000 1.323 174 D HN 0.066 nan 8.370 nan 0.000 0.561 175 P HA -0.096 nan 4.420 nan 0.000 0.225 175 P C -0.670 176.593 177.300 -0.061 0.000 1.141 175 P CA 1.104 64.152 63.100 -0.087 0.000 0.774 175 P CB 0.261 31.916 31.700 -0.077 0.000 0.760 176 E N -0.724 119.442 120.200 -0.057 0.000 2.761 176 E HA 0.282 4.632 4.350 0.000 0.000 0.266 176 E C -0.623 175.959 176.600 -0.030 0.000 1.097 176 E CA -0.664 55.715 56.400 -0.036 0.000 0.773 176 E CB 0.600 30.284 29.700 -0.026 0.000 1.453 176 E HN -0.179 nan 8.360 nan 0.000 0.388 177 M N 1.529 121.111 119.600 -0.030 0.000 3.883 177 M HA -0.115 4.365 4.480 0.000 0.000 0.160 177 M C -1.169 175.119 176.300 -0.020 0.000 1.501 177 M CA 0.548 55.837 55.300 -0.019 0.000 1.045 177 M CB -1.218 31.378 32.600 -0.007 0.000 1.332 177 M HN 0.650 nan 8.290 nan 0.000 0.350 178 G N 4.198 112.977 108.800 -0.035 0.000 2.511 178 G HA2 0.755 4.715 3.960 0.000 0.000 0.318 178 G HA3 0.755 4.715 3.960 0.000 0.000 0.318 178 G C 0.134 175.031 174.900 -0.005 0.000 1.210 178 G CA -0.987 44.088 45.100 -0.041 0.000 0.969 178 G HN 0.730 nan 8.290 nan 0.000 0.484 179 I N 0.777 121.375 120.570 0.046 0.000 3.205 179 I HA -0.126 4.044 4.170 0.000 0.000 0.287 179 I C 2.346 178.471 176.117 0.013 0.000 1.266 179 I CA 0.478 61.813 61.300 0.058 0.000 1.378 179 I CB 0.775 38.857 38.000 0.136 0.000 1.347 179 I HN 0.758 nan 8.210 nan 0.000 0.603 180 S N 3.238 118.939 115.700 0.002 0.000 2.434 180 S HA -0.225 4.246 4.470 0.000 0.000 0.240 180 S C 1.269 175.858 174.600 -0.018 0.000 1.052 180 S CA 1.497 59.690 58.200 -0.013 0.000 1.198 180 S CB -0.792 62.397 63.200 -0.019 0.000 1.124 180 S HN 1.022 nan 8.310 nan 0.000 0.426 181 G N 0.361 109.150 108.800 -0.018 0.000 4.253 181 G HA2 0.286 4.246 3.960 0.000 0.000 0.169 181 G HA3 0.286 4.246 3.960 0.000 0.000 0.169 181 G C -0.391 174.495 174.900 -0.024 0.000 1.295 181 G CA -0.297 44.791 45.100 -0.020 0.000 1.021 181 G HN 0.499 nan 8.290 nan 0.000 0.381 182 Q N 0.057 119.820 119.800 -0.061 0.000 2.215 182 Q HA 0.795 5.135 4.340 0.000 0.000 0.256 182 Q C -1.101 174.750 176.000 -0.249 0.000 0.972 182 Q CA -0.400 55.321 55.803 -0.137 0.000 0.889 182 Q CB 2.548 31.227 28.738 -0.098 0.000 1.281 182 Q HN 0.267 nan 8.270 nan 0.000 0.456 183 L N -0.055 120.849 121.223 -0.531 0.000 2.371 183 L HA 0.722 5.062 4.340 0.000 0.000 0.262 183 L C -0.426 175.979 176.870 -0.775 0.000 1.006 183 L CA -0.641 53.800 54.840 -0.666 0.000 0.818 183 L CB 2.585 44.107 42.059 -0.895 0.000 1.354 183 L HN 0.580 nan 8.230 nan 0.000 0.415 184 T N -0.712 113.533 114.554 -0.515 0.000 2.816 184 T HA 0.542 4.892 4.350 0.000 0.000 0.299 184 T C -1.936 172.563 174.700 -0.334 0.000 1.230 184 T CA -0.401 61.507 62.100 -0.321 0.000 1.007 184 T CB 1.029 69.874 68.868 -0.039 0.000 1.289 184 T HN 0.370 nan 8.240 nan 0.000 0.508 185 W N 1.366 122.718 121.300 0.086 0.000 2.316 185 W HA 0.423 5.083 4.660 0.000 0.000 0.321 185 W C 1.558 178.070 176.519 -0.012 0.000 1.203 185 W CA -0.351 57.001 57.345 0.012 0.000 1.214 185 W CB 0.729 30.182 29.460 -0.013 0.000 1.169 185 W HN 0.759 nan 8.180 nan 0.000 0.561 186 T N -1.305 113.341 114.554 0.152 0.000 3.054 186 T HA 0.324 4.675 4.350 0.000 0.000 0.255 186 T C 0.502 175.260 174.700 0.097 0.000 1.035 186 T CA -0.254 61.897 62.100 0.084 0.000 0.941 186 T CB 0.053 68.929 68.868 0.013 0.000 1.026 186 T HN 0.200 nan 8.240 nan 0.000 0.533 187 R N 0.316 120.901 120.500 0.142 0.000 2.867 187 R HA 0.524 4.864 4.340 0.000 0.000 0.268 187 R C -1.028 175.342 176.300 0.117 0.000 1.014 187 R CA -1.425 54.762 56.100 0.146 0.000 0.946 187 R CB 0.801 31.209 30.300 0.179 0.000 1.208 187 R HN 0.183 nan 8.270 nan 0.000 0.477 188 L N 5.003 126.293 121.223 0.111 0.000 2.628 188 L HA 0.083 4.423 4.340 0.000 0.000 0.274 188 L C -2.030 174.800 176.870 -0.068 0.000 1.209 188 L CA -0.329 54.493 54.840 -0.030 0.000 0.930 188 L CB -0.006 42.078 42.059 0.042 0.000 1.183 188 L HN 0.379 nan 8.230 nan 0.000 0.492 189 P HA 0.159 nan 4.420 nan 0.000 0.282 189 P C -1.223 175.872 177.300 -0.341 0.000 1.259 189 P CA -0.752 62.006 63.100 -0.570 0.000 0.826 189 P CB 0.935 31.922 31.700 -1.189 0.000 1.064 190 Q N 0.083 119.690 119.800 -0.321 0.000 2.373 190 Q HA 0.310 4.650 4.340 0.000 0.000 0.255 190 Q C 1.441 177.362 176.000 -0.132 0.000 0.980 190 Q CA 1.040 56.767 55.803 -0.128 0.000 0.882 190 Q CB 0.086 28.708 28.738 -0.195 0.000 1.249 190 Q HN 0.937 nan 8.270 nan 0.000 0.438 191 G N 1.564 110.344 108.800 -0.033 0.000 2.225 191 G HA2 -0.305 3.655 3.960 0.000 0.000 0.254 191 G HA3 -0.305 3.655 3.960 0.000 0.000 0.254 191 G C -0.220 174.727 174.900 0.078 0.000 0.988 191 G CA 0.171 45.275 45.100 0.007 0.000 0.625 191 G HN 0.515 nan 8.290 nan 0.000 0.527 192 F N 3.111 122.977 119.950 -0.141 0.000 2.438 192 F HA 0.527 5.054 4.527 0.001 0.000 0.356 192 F C 1.776 177.516 175.800 -0.101 0.000 1.099 192 F CA -0.901 57.045 58.000 -0.090 0.000 1.185 192 F CB 0.942 39.811 39.000 -0.218 0.000 1.115 192 F HN 0.249 nan 8.300 nan 0.000 0.526 193 K N 2.584 122.721 120.400 -0.438 0.000 2.160 193 K HA -0.202 4.119 4.320 0.000 0.000 0.206 193 K C 0.500 176.690 176.600 -0.683 0.000 1.047 193 K CA 2.010 58.016 56.287 -0.469 0.000 0.930 193 K CB -0.257 32.082 32.500 -0.267 0.000 0.720 193 K HN 0.487 nan 8.250 nan 0.000 0.450 194 N N 0.320 118.227 118.700 -1.321 0.000 2.280 194 N HA 0.084 4.824 4.740 0.000 0.000 0.192 194 N C 0.802 175.937 175.510 -0.625 0.000 1.109 194 N CA 0.250 52.789 53.050 -0.852 0.000 0.855 194 N CB 0.608 38.680 38.487 -0.691 0.000 0.974 194 N HN 0.187 nan 8.380 nan 0.000 0.482 195 S N 1.582 116.859 115.700 -0.705 0.000 2.359 195 S HA -0.059 4.412 4.470 0.000 0.000 0.224 195 S C -0.658 173.505 174.600 -0.729 0.000 1.035 195 S CA 1.186 58.935 58.200 -0.751 0.000 1.018 195 S CB -0.843 61.627 63.200 -1.217 0.000 0.876 195 S HN 0.310 nan 8.310 nan 0.000 0.448 196 P HA -0.044 nan 4.420 nan 0.000 0.215 196 P C 1.473 178.750 177.300 -0.037 0.000 1.157 196 P CA 1.342 64.400 63.100 -0.070 0.000 0.868 196 P CB -0.249 31.425 31.700 -0.043 0.000 0.788 197 T N -0.325 114.159 114.554 -0.116 0.000 2.746 197 T HA -0.082 4.268 4.350 0.000 0.000 0.267 197 T C 1.755 176.435 174.700 -0.033 0.000 1.039 197 T CA 1.080 63.137 62.100 -0.072 0.000 1.142 197 T CB -0.940 67.868 68.868 -0.101 0.000 0.866 197 T HN 0.037 nan 8.240 nan 0.000 0.444 198 L N -0.223 120.966 121.223 -0.057 0.000 2.083 198 L HA -0.019 4.321 4.340 0.000 0.000 0.209 198 L C 2.252 179.136 176.870 0.025 0.000 1.083 198 L CA 1.240 56.075 54.840 -0.009 0.000 0.752 198 L CB -0.497 41.567 42.059 0.008 0.000 0.899 198 L HN 0.215 nan 8.230 nan 0.000 0.433 199 F N 1.164 121.088 119.950 -0.045 0.000 2.113 199 F HA -0.236 4.291 4.527 0.000 0.000 0.297 199 F C 2.186 178.007 175.800 0.034 0.000 1.103 199 F CA 1.905 59.938 58.000 0.055 0.000 1.248 199 F CB -0.166 38.955 39.000 0.201 0.000 0.999 199 F HN 0.083 nan 8.300 nan 0.000 0.475 200 D N 0.006 120.452 120.400 0.076 0.000 2.123 200 D HA -0.204 4.437 4.640 0.000 0.000 0.196 200 D C 2.050 178.348 176.300 -0.003 0.000 0.992 200 D CA 1.778 55.787 54.000 0.015 0.000 0.833 200 D CB -0.106 40.740 40.800 0.076 0.000 0.954 200 D HN 0.478 nan 8.370 nan 0.000 0.455 201 E N -0.366 119.839 120.200 0.008 0.000 2.106 201 E HA -0.115 4.235 4.350 0.000 0.000 0.192 201 E C 2.093 178.679 176.600 -0.022 0.000 0.984 201 E CA 0.830 57.249 56.400 0.032 0.000 0.806 201 E CB -0.106 29.602 29.700 0.014 0.000 0.750 201 E HN 0.336 nan 8.360 nan 0.000 0.458 202 A N 1.134 123.881 122.820 -0.122 0.000 1.898 202 A HA -0.148 4.172 4.320 0.000 0.000 0.216 202 A C 2.135 179.600 177.584 -0.198 0.000 1.181 202 A CA 0.898 52.856 52.037 -0.132 0.000 0.620 202 A CB -0.449 18.470 19.000 -0.137 0.000 0.819 202 A HN 0.207 nan 8.150 nan 0.000 0.442 203 L N -0.927 120.021 121.223 -0.458 0.000 2.093 203 L HA -0.134 4.206 4.340 0.000 0.000 0.208 203 L C 2.299 178.986 176.870 -0.306 0.000 1.085 203 L CA 1.918 56.437 54.840 -0.535 0.000 0.755 203 L CB -0.759 40.818 42.059 -0.804 0.000 0.904 203 L HN 0.494 nan 8.230 nan 0.000 0.435 204 H N -0.093 118.870 119.070 -0.178 0.000 2.353 204 H HA -0.073 4.483 4.556 0.000 0.000 0.300 204 H C 2.371 177.669 175.328 -0.050 0.000 1.090 204 H CA 1.716 57.711 56.048 -0.088 0.000 1.327 204 H CB 0.164 29.891 29.762 -0.058 0.000 1.383 204 H HN 0.375 nan 8.280 nan 0.000 0.508 205 R N 0.210 120.752 120.500 0.071 0.000 2.075 205 R HA -0.099 4.241 4.340 0.000 0.000 0.232 205 R C 1.742 178.070 176.300 0.046 0.000 1.126 205 R CA 1.287 57.419 56.100 0.053 0.000 0.963 205 R CB 0.011 30.332 30.300 0.036 0.000 0.858 205 R HN 0.257 nan 8.270 nan 0.000 0.435 206 D N 0.466 120.881 120.400 0.026 0.000 2.269 206 D HA -0.049 4.591 4.640 0.000 0.000 0.208 206 D C 1.403 177.730 176.300 0.044 0.000 0.963 206 D CA 0.948 54.982 54.000 0.057 0.000 0.864 206 D CB 0.210 41.090 40.800 0.133 0.000 0.936 206 D HN 0.187 nan 8.370 nan 0.000 0.505 207 L N -0.074 121.151 121.223 0.003 0.000 2.667 207 L HA 0.303 4.644 4.340 0.000 0.000 0.232 207 L C 2.023 178.975 176.870 0.137 0.000 1.138 207 L CA -0.176 54.685 54.840 0.036 0.000 0.921 207 L CB 0.198 42.200 42.059 -0.095 0.000 1.180 207 L HN -0.108 nan 8.230 nan 0.000 0.487 208 A N 0.669 123.558 122.820 0.115 0.000 1.877 208 A HA -0.280 4.040 4.320 0.000 0.000 0.216 208 A C 1.949 179.606 177.584 0.121 0.000 1.186 208 A CA 2.267 54.375 52.037 0.118 0.000 0.620 208 A CB -0.398 18.652 19.000 0.084 0.000 0.822 208 A HN 0.428 nan 8.150 nan 0.000 0.443 209 D N -1.456 119.015 120.400 0.119 0.000 2.097 209 D HA -0.186 4.455 4.640 0.000 0.000 0.195 209 D C 1.670 178.049 176.300 0.132 0.000 0.989 209 D CA 1.501 55.561 54.000 0.101 0.000 0.827 209 D CB -0.298 40.557 40.800 0.093 0.000 0.966 209 D HN 0.379 nan 8.370 nan 0.000 0.456 210 F N 1.220 121.214 119.950 0.074 0.000 2.091 210 F HA -0.168 4.359 4.527 0.000 0.000 0.299 210 F C 2.277 178.187 175.800 0.182 0.000 1.103 210 F CA 1.665 59.757 58.000 0.152 0.000 1.228 210 F CB -0.150 38.912 39.000 0.103 0.000 0.984 210 F HN -0.131 nan 8.300 nan 0.000 0.477 211 R N 0.305 120.953 120.500 0.246 0.000 2.081 211 R HA -0.148 4.193 4.340 0.000 0.000 0.235 211 R C 2.308 178.606 176.300 -0.003 0.000 1.131 211 R CA 2.014 58.190 56.100 0.126 0.000 0.960 211 R CB -0.599 29.798 30.300 0.162 0.000 0.856 211 R HN 0.389 nan 8.270 nan 0.000 0.436 212 I N 0.862 121.430 120.570 -0.004 0.000 2.394 212 I HA -0.236 3.934 4.170 0.000 0.000 0.251 212 I C 1.906 177.945 176.117 -0.129 0.000 1.136 212 I CA 1.066 62.339 61.300 -0.044 0.000 1.425 212 I CB -0.147 37.842 38.000 -0.019 0.000 1.079 212 I HN 0.173 nan 8.210 nan 0.000 0.425 213 Q N -0.248 119.415 119.800 -0.227 0.000 2.432 213 Q HA 0.031 4.371 4.340 0.000 0.000 0.205 213 Q C 0.177 175.718 176.000 -0.764 0.000 0.945 213 Q CA 0.895 56.431 55.803 -0.446 0.000 0.924 213 Q CB 0.080 28.524 28.738 -0.489 0.000 1.016 213 Q HN 0.599 nan 8.270 nan 0.000 0.503 214 H N -0.710 118.171 119.070 -0.315 0.000 2.379 214 H HA 0.222 4.779 4.556 0.000 0.000 0.229 214 H C -1.843 173.388 175.328 -0.161 0.000 1.423 214 H CA -1.634 54.235 56.048 -0.298 0.000 1.375 214 H CB 1.215 30.638 29.762 -0.565 0.000 1.592 214 H HN -0.020 nan 8.280 nan 0.000 0.507 215 P HA -0.121 nan 4.420 nan 0.000 0.218 215 P C 0.945 178.272 177.300 0.045 0.000 1.148 215 P CA 1.139 64.239 63.100 0.000 0.000 0.822 215 P CB 0.503 32.194 31.700 -0.016 0.000 0.784 216 D N -1.394 119.045 120.400 0.065 0.000 2.347 216 D HA 0.041 4.681 4.640 0.000 0.000 0.213 216 D C 0.726 177.155 176.300 0.215 0.000 0.985 216 D CA 0.477 54.552 54.000 0.125 0.000 0.879 216 D CB -0.169 40.681 40.800 0.083 0.000 0.919 216 D HN 0.207 nan 8.370 nan 0.000 0.526 217 L N 0.965 122.274 121.223 0.143 0.000 2.357 217 L HA 0.278 4.618 4.340 0.000 0.000 0.273 217 L C 0.071 176.986 176.870 0.076 0.000 1.080 217 L CA -0.631 54.298 54.840 0.149 0.000 0.803 217 L CB 1.662 43.784 42.059 0.105 0.000 1.174 217 L HN -0.208 nan 8.230 nan 0.000 0.443 218 I N 3.813 124.395 120.570 0.020 0.000 2.339 218 I HA 0.318 4.489 4.170 0.000 0.000 0.290 218 I C -0.490 175.637 176.117 0.016 0.000 0.994 218 I CA -0.426 60.834 61.300 -0.067 0.000 1.191 218 I CB 1.640 39.494 38.000 -0.242 0.000 1.343 218 I HN 0.324 nan 8.210 nan 0.000 0.458 219 L N 8.241 129.488 121.223 0.040 0.000 2.343 219 L HA 0.563 4.903 4.340 0.000 0.000 0.278 219 L C -1.403 175.477 176.870 0.017 0.000 0.996 219 L CA -0.381 54.480 54.840 0.034 0.000 0.831 219 L CB 1.435 43.553 42.059 0.100 0.000 1.232 219 L HN 0.281 nan 8.230 nan 0.000 0.413 220 L N 4.788 125.997 121.223 -0.023 0.000 2.307 220 L HA 0.584 4.924 4.340 0.000 0.000 0.284 220 L C -0.316 176.602 176.870 0.080 0.000 1.023 220 L CA 0.020 54.885 54.840 0.042 0.000 0.810 220 L CB 1.751 43.833 42.059 0.038 0.000 1.231 220 L HN 0.622 nan 8.230 nan 0.000 0.423 221 Q N 3.006 122.877 119.800 0.119 0.000 2.330 221 Q HA 0.380 4.721 4.340 0.000 0.000 0.269 221 Q C -1.606 174.524 176.000 0.217 0.000 1.022 221 Q CA -0.585 55.266 55.803 0.080 0.000 0.796 221 Q CB 2.621 31.236 28.738 -0.204 0.000 1.271 221 Q HN 0.472 nan 8.270 nan 0.000 0.450 222 Y N 4.158 124.514 120.300 0.094 0.000 2.705 222 Y HA 0.268 4.819 4.550 0.001 0.000 0.355 222 Y C 0.196 176.133 175.900 0.061 0.000 1.039 222 Y CA -0.412 57.726 58.100 0.064 0.000 1.233 222 Y CB -0.125 38.329 38.460 -0.009 0.000 1.103 222 Y HN 0.675 nan 8.280 nan 0.000 0.624 223 V N 1.094 120.934 119.914 -0.124 0.000 0.686 223 V HA -0.517 3.603 4.120 0.000 0.000 0.092 223 V C 1.231 177.418 176.094 0.154 0.000 0.856 223 V CA 2.204 64.523 62.300 0.033 0.000 3.113 223 V CB -1.096 30.638 31.823 -0.150 0.000 0.236 223 V HN 0.770 nan 8.190 nan 0.000 0.173 224 D N 0.827 121.197 120.400 -0.049 0.000 2.340 224 D HA 0.150 4.790 4.640 0.000 0.000 0.217 224 D C -0.015 176.276 176.300 -0.016 0.000 1.081 224 D CA 0.391 54.328 54.000 -0.105 0.000 0.842 224 D CB -0.199 40.366 40.800 -0.391 0.000 0.934 224 D HN 0.701 nan 8.370 nan 0.000 0.511 225 D N 1.040 121.487 120.400 0.079 0.000 2.349 225 D HA 0.314 4.954 4.640 0.000 0.000 0.232 225 D C -0.066 176.414 176.300 0.300 0.000 1.071 225 D CA -0.352 53.757 54.000 0.182 0.000 0.832 225 D CB 2.061 42.965 40.800 0.172 0.000 1.086 225 D HN 0.130 nan 8.370 nan 0.000 0.504 226 L N 2.024 123.359 121.223 0.188 0.000 2.329 226 L HA 0.533 4.874 4.340 0.000 0.000 0.279 226 L C -0.588 176.177 176.870 -0.176 0.000 1.014 226 L CA -1.149 53.711 54.840 0.034 0.000 0.814 226 L CB 1.906 43.913 42.059 -0.086 0.000 1.257 226 L HN 0.098 nan 8.230 nan 0.000 0.424 227 L N 4.025 125.017 121.223 -0.384 0.000 2.372 227 L HA 0.579 4.920 4.340 0.000 0.000 0.274 227 L C -1.346 175.370 176.870 -0.257 0.000 0.988 227 L CA -0.372 54.114 54.840 -0.591 0.000 0.833 227 L CB 1.679 43.008 42.059 -1.217 0.000 1.236 227 L HN 0.475 nan 8.230 nan 0.000 0.410 228 L N 5.340 126.479 121.223 -0.140 0.000 2.313 228 L HA 0.921 5.261 4.340 0.000 0.000 0.283 228 L C -0.512 176.404 176.870 0.077 0.000 1.013 228 L CA -0.081 54.745 54.840 -0.024 0.000 0.816 228 L CB 1.391 43.435 42.059 -0.024 0.000 1.236 228 L HN 0.788 nan 8.230 nan 0.000 0.419 229 A N 4.189 127.084 122.820 0.125 0.000 2.350 229 A HA 0.994 5.314 4.320 0.000 0.000 0.324 229 A C -0.844 176.918 177.584 0.297 0.000 1.118 229 A CA 0.035 52.213 52.037 0.234 0.000 0.783 229 A CB 1.415 20.579 19.000 0.273 0.000 1.236 229 A HN 1.061 nan 8.150 nan 0.000 0.457 230 A N 0.780 123.767 122.820 0.278 0.000 2.532 230 A HA 0.719 5.039 4.320 0.000 0.000 0.290 230 A C 0.664 178.272 177.584 0.040 0.000 1.143 230 A CA 0.152 52.323 52.037 0.224 0.000 0.728 230 A CB 0.490 19.554 19.000 0.107 0.000 1.317 230 A HN 0.738 nan 8.150 nan 0.000 0.414 231 T N 0.863 115.309 114.554 -0.180 0.000 2.942 231 T HA 0.115 4.465 4.350 0.000 0.000 0.265 231 T C 0.965 175.675 174.700 0.016 0.000 1.062 231 T CA 1.625 63.610 62.100 -0.191 0.000 1.139 231 T CB -0.278 68.426 68.868 -0.274 0.000 0.883 231 T HN 1.090 nan 8.240 nan 0.000 0.468 232 S N -0.102 115.512 115.700 -0.143 0.000 2.671 232 S HA 0.485 4.955 4.470 0.000 0.000 0.299 232 S C 0.660 174.649 174.600 -1.017 0.000 1.116 232 S CA -0.925 56.998 58.200 -0.461 0.000 0.912 232 S CB 2.523 65.547 63.200 -0.293 0.000 1.130 232 S HN 0.220 nan 8.310 nan 0.000 0.501 233 E N -0.353 118.794 120.200 -1.757 0.000 2.110 233 E HA -0.156 4.194 4.350 0.000 0.000 0.193 233 E C 1.732 177.970 176.600 -0.603 0.000 0.988 233 E CA 1.097 56.520 56.400 -1.629 0.000 0.804 233 E CB -0.186 28.451 29.700 -1.772 0.000 0.745 233 E HN 0.594 nan 8.360 nan 0.000 0.458 234 L N 1.620 122.581 121.223 -0.436 0.000 1.989 234 L HA -0.196 4.144 4.340 0.000 0.000 0.211 234 L C 1.599 178.397 176.870 -0.120 0.000 1.071 234 L CA 2.208 56.927 54.840 -0.202 0.000 0.749 234 L CB -0.574 41.390 42.059 -0.159 0.000 0.890 234 L HN 0.082 nan 8.230 nan 0.000 0.431 235 D N -1.140 119.177 120.400 -0.139 0.000 2.123 235 D HA -0.234 4.406 4.640 0.000 0.000 0.196 235 D C 2.373 178.666 176.300 -0.013 0.000 0.992 235 D CA 1.518 55.484 54.000 -0.057 0.000 0.833 235 D CB -0.729 40.036 40.800 -0.058 0.000 0.954 235 D HN 0.537 nan 8.370 nan 0.000 0.455 236 C N 0.552 119.825 119.300 -0.044 0.000 2.435 236 C HA -0.079 4.382 4.460 0.000 0.000 0.279 236 C C 2.493 177.541 174.990 0.096 0.000 1.321 236 C CA 0.670 59.710 59.018 0.036 0.000 1.752 236 C CB -0.934 26.849 27.740 0.072 0.000 1.959 236 C HN 0.306 nan 8.230 nan 0.000 0.500 237 Q N -0.253 119.619 119.800 0.120 0.000 1.990 237 Q HA -0.208 4.132 4.340 0.000 0.000 0.200 237 Q C 2.385 178.581 176.000 0.326 0.000 0.980 237 Q CA 1.750 57.761 55.803 0.347 0.000 0.832 237 Q CB -0.260 28.614 28.738 0.226 0.000 0.897 237 Q HN 0.724 nan 8.270 nan 0.000 0.427 238 Q N -0.205 119.690 119.800 0.158 0.000 2.084 238 Q HA -0.131 4.209 4.340 0.000 0.000 0.202 238 Q C 2.164 178.237 176.000 0.122 0.000 0.978 238 Q CA 1.230 57.113 55.803 0.135 0.000 0.844 238 Q CB -0.302 28.486 28.738 0.084 0.000 0.898 238 Q HN 0.483 nan 8.270 nan 0.000 0.426 239 G N 0.293 109.138 108.800 0.074 0.000 2.421 239 G HA2 -0.258 3.703 3.960 0.000 0.000 0.216 239 G HA3 -0.258 3.703 3.960 0.000 0.000 0.216 239 G C 1.400 176.333 174.900 0.056 0.000 1.171 239 G CA 1.346 46.448 45.100 0.003 0.000 0.775 239 G HN 0.261 nan 8.290 nan 0.000 0.543 240 T N 0.637 115.242 114.554 0.084 0.000 2.746 240 T HA -0.081 4.269 4.350 0.000 0.000 0.267 240 T C 2.504 177.216 174.700 0.019 0.000 1.039 240 T CA 1.179 63.286 62.100 0.010 0.000 1.142 240 T CB -0.144 68.669 68.868 -0.092 0.000 0.866 240 T HN 0.274 nan 8.240 nan 0.000 0.444 241 R N 1.030 121.668 120.500 0.231 0.000 2.091 241 R HA 0.001 4.341 4.340 0.000 0.000 0.238 241 R C 2.793 179.025 176.300 -0.114 0.000 1.136 241 R CA 1.380 57.518 56.100 0.063 0.000 0.959 241 R CB -0.460 30.065 30.300 0.376 0.000 0.856 241 R HN 0.357 nan 8.270 nan 0.000 0.437 242 A N 1.044 123.901 122.820 0.061 0.000 1.930 242 A HA -0.118 4.202 4.320 0.000 0.000 0.217 242 A C 2.063 179.716 177.584 0.114 0.000 1.175 242 A CA 0.896 53.023 52.037 0.151 0.000 0.627 242 A CB -0.331 18.787 19.000 0.196 0.000 0.815 242 A HN 0.224 nan 8.150 nan 0.000 0.443 243 L N -0.349 120.849 121.223 -0.042 0.000 2.072 243 L HA -0.008 4.332 4.340 0.000 0.000 0.205 243 L C 2.197 178.831 176.870 -0.393 0.000 1.079 243 L CA 1.497 56.080 54.840 -0.428 0.000 0.752 243 L CB -0.459 41.266 42.059 -0.556 0.000 0.906 243 L HN 0.377 nan 8.230 nan 0.000 0.436 244 L N -0.926 120.025 121.223 -0.453 0.000 2.056 244 L HA -0.196 4.144 4.340 0.000 0.000 0.207 244 L C 2.623 179.243 176.870 -0.416 0.000 1.078 244 L CA 1.322 55.807 54.840 -0.591 0.000 0.749 244 L CB -0.548 40.952 42.059 -0.932 0.000 0.901 244 L HN 0.367 nan 8.230 nan 0.000 0.433 245 Q N -0.064 119.544 119.800 -0.319 0.000 2.050 245 Q HA -0.173 4.168 4.340 0.000 0.000 0.202 245 Q C 2.050 178.058 176.000 0.013 0.000 0.980 245 Q CA 2.495 58.305 55.803 0.011 0.000 0.840 245 Q CB -0.387 28.457 28.738 0.177 0.000 0.898 245 Q HN 0.338 nan 8.270 nan 0.000 0.424 246 T N 0.931 115.480 114.554 -0.008 0.000 2.708 246 T HA -0.091 4.259 4.350 0.000 0.000 0.266 246 T C 1.745 176.441 174.700 -0.007 0.000 1.037 246 T CA 1.397 63.511 62.100 0.024 0.000 1.146 246 T CB -0.312 68.584 68.868 0.047 0.000 0.865 246 T HN 0.220 nan 8.240 nan 0.000 0.435 247 L N 0.639 121.808 121.223 -0.091 0.000 2.012 247 L HA -0.056 4.284 4.340 0.000 0.000 0.210 247 L C 3.028 179.920 176.870 0.036 0.000 1.073 247 L CA 1.502 56.331 54.840 -0.018 0.000 0.748 247 L CB -1.046 40.929 42.059 -0.140 0.000 0.891 247 L HN 0.371 nan 8.230 nan 0.000 0.431 248 G N -0.277 108.498 108.800 -0.041 0.000 2.418 248 G HA2 -0.334 3.627 3.960 0.000 0.000 0.217 248 G HA3 -0.334 3.627 3.960 0.000 0.000 0.217 248 G C 1.425 176.335 174.900 0.015 0.000 1.158 248 G CA 0.894 45.985 45.100 -0.015 0.000 0.771 248 G HN 0.404 nan 8.290 nan 0.000 0.545 249 N N 0.551 119.269 118.700 0.031 0.000 2.166 249 N HA -0.049 4.692 4.740 0.000 0.000 0.186 249 N C 2.232 177.753 175.510 0.019 0.000 1.019 249 N CA 0.847 53.918 53.050 0.035 0.000 0.856 249 N CB -0.184 38.335 38.487 0.054 0.000 0.993 249 N HN 0.348 nan 8.380 nan 0.000 0.426 250 L N -0.511 120.732 121.223 0.034 0.000 2.395 250 L HA 0.082 4.423 4.340 0.000 0.000 0.218 250 L C 1.481 178.249 176.870 -0.170 0.000 1.130 250 L CA 0.784 55.628 54.840 0.007 0.000 0.826 250 L CB -0.145 42.014 42.059 0.168 0.000 0.941 250 L HN 0.410 nan 8.230 nan 0.000 0.451 251 G N -1.972 106.742 108.800 -0.143 0.000 2.163 251 G HA2 -0.255 3.705 3.960 0.000 0.000 0.213 251 G HA3 -0.255 3.705 3.960 0.000 0.000 0.213 251 G C -0.103 174.634 174.900 -0.273 0.000 0.991 251 G CA -0.599 44.372 45.100 -0.214 0.000 0.653 251 G HN 0.161 nan 8.290 nan 0.000 0.518 252 Y N 0.467 120.779 120.300 0.019 0.000 2.374 252 Y HA 0.830 5.381 4.550 0.001 0.000 0.322 252 Y C 1.002 176.896 175.900 -0.009 0.000 1.275 252 Y CA -0.698 57.421 58.100 0.033 0.000 1.307 252 Y CB 0.851 39.330 38.460 0.032 0.000 1.282 252 Y HN 0.004 nan 8.280 nan 0.000 0.509 253 R N 1.018 121.620 120.500 0.169 0.000 2.574 253 R HA 0.728 5.068 4.340 0.000 0.000 0.288 253 R C -1.108 175.230 176.300 0.063 0.000 1.004 253 R CA -1.080 55.067 56.100 0.079 0.000 0.895 253 R CB 1.789 32.146 30.300 0.095 0.000 1.191 253 R HN 0.768 nan 8.270 nan 0.000 0.444 254 A N 1.209 124.040 122.820 0.018 0.000 2.294 254 A HA 0.493 4.814 4.320 0.000 0.000 0.330 254 A C -0.114 177.664 177.584 0.324 0.000 1.133 254 A CA -0.482 51.604 52.037 0.081 0.000 0.836 254 A CB 1.332 20.279 19.000 -0.089 0.000 1.190 254 A HN 0.545 nan 8.150 nan 0.000 0.492 255 S N 0.717 116.583 115.700 0.278 0.000 2.422 255 S HA 0.403 4.873 4.470 0.000 0.000 0.283 255 S C 1.162 175.924 174.600 0.270 0.000 1.163 255 S CA -0.061 58.283 58.200 0.240 0.000 1.054 255 S CB 0.363 63.625 63.200 0.103 0.000 0.967 255 S HN 1.290 nan 8.310 nan 0.000 0.499 256 A N 5.563 128.463 122.820 0.132 0.000 1.930 256 A HA -0.009 4.311 4.320 0.000 0.000 0.217 256 A C 2.056 179.478 177.584 -0.270 0.000 1.175 256 A CA 1.597 53.346 52.037 -0.480 0.000 0.627 256 A CB -0.546 18.014 19.000 -0.733 0.000 0.815 256 A HN 0.776 nan 8.150 nan 0.000 0.443 257 K N 0.598 120.930 120.400 -0.113 0.000 2.032 257 K HA -0.118 4.203 4.320 0.000 0.000 0.209 257 K C 1.611 178.178 176.600 -0.055 0.000 1.048 257 K CA 2.110 58.351 56.287 -0.077 0.000 0.927 257 K CB -0.248 32.231 32.500 -0.035 0.000 0.712 257 K HN 0.461 nan 8.250 nan 0.000 0.441 258 K N 0.070 120.458 120.400 -0.020 0.000 2.426 258 K HA 0.238 4.558 4.320 0.000 0.000 0.193 258 K C 0.153 176.754 176.600 0.002 0.000 1.028 258 K CA 0.253 56.537 56.287 -0.006 0.000 1.047 258 K CB 0.313 32.818 32.500 0.009 0.000 0.821 258 K HN 0.187 nan 8.250 nan 0.000 0.513 259 A N 2.170 124.992 122.820 0.004 0.000 2.567 259 A HA -0.069 4.252 4.320 0.000 0.000 0.240 259 A C -0.338 177.227 177.584 -0.031 0.000 1.053 259 A CA 0.472 52.523 52.037 0.023 0.000 0.755 259 A CB 0.023 19.050 19.000 0.044 0.000 0.978 259 A HN 0.272 nan 8.150 nan 0.000 0.507 260 Q N 1.998 121.785 119.800 -0.023 0.000 2.456 260 Q HA 0.457 4.797 4.340 0.000 0.000 0.252 260 Q C -1.090 174.867 176.000 -0.070 0.000 1.042 260 Q CA 0.046 55.829 55.803 -0.034 0.000 0.766 260 Q CB 1.365 30.102 28.738 -0.002 0.000 1.196 260 Q HN 0.733 nan 8.270 nan 0.000 0.504 261 I N 0.859 121.345 120.570 -0.140 0.000 2.353 261 I HA 0.183 4.353 4.170 0.000 0.000 0.293 261 I C 0.216 176.265 176.117 -0.113 0.000 0.992 261 I CA -0.859 60.285 61.300 -0.260 0.000 1.268 261 I CB 1.472 39.079 38.000 -0.655 0.000 1.387 261 I HN 0.710 nan 8.210 nan 0.000 0.478 262 C N 5.103 124.378 119.300 -0.042 0.000 2.977 262 C HA -0.159 4.301 4.460 0.000 0.000 0.252 262 C C 0.297 175.442 174.990 0.258 0.000 1.310 262 C CA 0.250 59.368 59.018 0.166 0.000 2.393 262 C CB -2.580 25.273 27.740 0.189 0.000 1.512 262 C HN 0.653 nan 8.230 nan 0.000 0.453 263 Q N 0.310 120.210 119.800 0.167 0.000 2.377 263 Q HA 0.360 4.700 4.340 0.000 0.000 0.271 263 Q C 0.588 176.545 176.000 -0.072 0.000 1.077 263 Q CA -0.610 55.235 55.803 0.071 0.000 0.820 263 Q CB 1.455 30.225 28.738 0.054 0.000 1.347 263 Q HN 0.546 nan 8.270 nan 0.000 0.444 264 K N 0.445 120.675 120.400 -0.283 0.000 2.444 264 K HA 0.040 4.360 4.320 0.000 0.000 0.193 264 K C 0.232 176.779 176.600 -0.088 0.000 1.024 264 K CA 0.329 56.340 56.287 -0.459 0.000 1.077 264 K CB 0.713 32.806 32.500 -0.677 0.000 0.833 264 K HN 0.467 nan 8.250 nan 0.000 0.517 265 Q N 1.243 121.055 119.800 0.020 0.000 2.263 265 Q HA 0.292 4.632 4.340 0.000 0.000 0.266 265 Q C -1.539 174.503 176.000 0.071 0.000 1.002 265 Q CA -0.571 55.272 55.803 0.067 0.000 0.790 265 Q CB 1.934 30.675 28.738 0.005 0.000 1.272 265 Q HN 0.009 nan 8.270 nan 0.000 0.435 266 V N 0.078 120.026 119.914 0.057 0.000 3.114 266 V HA 0.663 4.784 4.120 0.000 0.000 0.308 266 V C -1.426 174.670 176.094 0.003 0.000 1.168 266 V CA -1.126 61.188 62.300 0.023 0.000 1.015 266 V CB 2.194 34.032 31.823 0.026 0.000 1.050 266 V HN 0.693 nan 8.190 nan 0.000 0.433 267 K N 2.133 122.550 120.400 0.028 0.000 2.240 267 K HA 0.594 4.914 4.320 0.000 0.000 0.271 267 K C -1.830 174.840 176.600 0.117 0.000 1.018 267 K CA -0.414 55.900 56.287 0.044 0.000 0.874 267 K CB 1.524 34.035 32.500 0.019 0.000 1.098 267 K HN 0.780 nan 8.250 nan 0.000 0.458 268 Y N 3.465 123.737 120.300 -0.047 0.000 2.354 268 Y HA 0.188 4.738 4.550 0.000 0.000 0.330 268 Y C -0.091 175.809 175.900 0.000 0.000 1.011 268 Y CA -1.162 56.907 58.100 -0.051 0.000 1.099 268 Y CB 0.724 39.117 38.460 -0.112 0.000 1.179 268 Y HN 0.620 nan 8.280 nan 0.000 0.442 269 L N 6.472 127.425 121.223 -0.450 0.000 3.678 269 L HA -0.328 4.012 4.340 0.000 0.000 0.425 269 L C 1.127 177.898 176.870 -0.165 0.000 1.240 269 L CA 1.156 55.745 54.840 -0.417 0.000 0.876 269 L CB -1.730 39.919 42.059 -0.683 0.000 1.766 269 L HN 1.192 nan 8.230 nan 0.000 0.917 270 G N -2.462 106.251 108.800 -0.145 0.000 2.205 270 G HA2 -0.350 3.610 3.960 0.000 0.000 0.261 270 G HA3 -0.350 3.610 3.960 0.000 0.000 0.261 270 G C 0.025 174.775 174.900 -0.250 0.000 0.980 270 G CA 0.547 45.524 45.100 -0.205 0.000 0.632 270 G HN 0.455 nan 8.290 nan 0.000 0.533 271 Y N -1.027 119.200 120.300 -0.121 0.000 2.453 271 Y HA 0.699 5.249 4.550 0.000 0.000 0.326 271 Y C 0.348 176.206 175.900 -0.071 0.000 1.186 271 Y CA -1.078 56.966 58.100 -0.094 0.000 1.200 271 Y CB 1.546 39.941 38.460 -0.108 0.000 1.247 271 Y HN 0.181 nan 8.280 nan 0.000 0.482 272 L N 3.185 124.472 121.223 0.107 0.000 2.295 272 L HA 0.476 4.816 4.340 0.000 0.000 0.281 272 L C -1.691 175.187 176.870 0.014 0.000 1.018 272 L CA -0.614 54.248 54.840 0.037 0.000 0.841 272 L CB 0.309 42.376 42.059 0.014 0.000 1.218 272 L HN 0.422 nan 8.230 nan 0.000 0.424 273 L N 5.908 127.099 121.223 -0.054 0.000 2.278 273 L HA 0.519 4.859 4.340 0.000 0.000 0.287 273 L C -0.068 176.794 176.870 -0.012 0.000 1.072 273 L CA 0.331 55.084 54.840 -0.144 0.000 0.819 273 L CB 0.451 42.197 42.059 -0.522 0.000 1.176 273 L HN 0.612 nan 8.230 nan 0.000 0.435 274 K N 2.610 123.030 120.400 0.033 0.000 2.543 274 K HA 0.301 4.622 4.320 0.000 0.000 0.255 274 K C -0.155 176.469 176.600 0.041 0.000 0.934 274 K CA -0.411 55.910 56.287 0.055 0.000 0.810 274 K CB 1.120 33.630 32.500 0.017 0.000 1.315 274 K HN 0.596 nan 8.250 nan 0.000 0.433 275 E N 1.479 121.693 120.200 0.024 0.000 3.547 275 E HA -0.294 4.056 4.350 0.000 0.000 0.300 275 E C 0.499 177.114 176.600 0.025 0.000 0.857 275 E CA 1.005 57.405 56.400 0.000 0.000 1.039 275 E CB -1.205 28.491 29.700 -0.006 0.000 1.524 275 E HN 1.135 nan 8.360 nan 0.000 0.457 276 G N -0.405 108.439 108.800 0.074 0.000 2.157 276 G HA2 -0.288 3.672 3.960 0.000 0.000 0.239 276 G HA3 -0.288 3.672 3.960 0.000 0.000 0.239 276 G C 0.010 174.924 174.900 0.024 0.000 0.982 276 G CA 0.300 45.447 45.100 0.078 0.000 0.650 276 G HN 0.126 nan 8.290 nan 0.000 0.527 277 Q N 0.341 120.148 119.800 0.011 0.000 2.259 277 Q HA 0.702 5.043 4.340 0.000 0.000 0.249 277 Q C 1.070 177.050 176.000 -0.034 0.000 0.914 277 Q CA -0.039 55.759 55.803 -0.009 0.000 0.904 277 Q CB 1.133 29.873 28.738 0.005 0.000 1.213 277 Q HN 0.613 nan 8.270 nan 0.000 0.428 278 R N 0.000 120.466 120.500 -0.056 0.000 2.786 278 R HA 0.000 4.340 4.340 0.000 0.000 0.208 278 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 278 R CB 0.000 30.323 30.300 0.038 0.000 0.687 278 R HN 0.000 nan 8.270 nan 0.000 0.535