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 1y1f_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXX XAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE XHRSYCYRYR cAARSQNTPD SSASNLGFRc AADRLP 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 86 L HA 0.000 nan 4.340 nan 0.000 0.249 86 L C 0.000 176.713 176.870 -0.261 0.000 1.165 86 L CA 0.000 54.594 54.840 -0.409 0.000 0.813 86 L CB 0.000 41.618 42.059 -0.734 0.000 0.961 87 A N -0.304 122.404 122.820 -0.187 0.000 3.297 87 A HA 0.527 4.845 4.320 -0.003 0.000 0.304 87 A C 0.411 178.101 177.584 0.176 0.000 0.963 87 A CA 0.202 52.246 52.037 0.011 0.000 0.935 87 A CB -0.712 18.337 19.000 0.082 0.000 1.093 87 A HN 1.227 nan 8.150 nan 0.000 0.480 88 H N -0.261 118.816 119.070 0.011 0.000 2.556 88 H HA 0.053 4.607 4.556 -0.003 0.000 0.268 88 H C 1.656 177.101 175.328 0.196 0.000 0.996 88 H CA 0.907 56.944 56.048 -0.018 0.000 1.157 88 H CB 0.556 30.201 29.762 -0.196 0.000 1.355 88 H HN 0.533 nan 8.280 nan 0.000 0.597 89 S N 0.691 116.560 115.700 0.283 0.000 2.593 89 S HA 0.038 4.506 4.470 -0.003 0.000 0.236 89 S C 0.426 175.135 174.600 0.183 0.000 0.991 89 S CA -0.784 57.559 58.200 0.238 0.000 0.963 89 S CB 0.004 63.325 63.200 0.202 0.000 0.865 89 S HN 0.395 nan 8.310 nan 0.000 0.488 90 K N 1.262 121.786 120.400 0.206 0.000 2.355 90 K HA 0.313 4.631 4.320 -0.003 0.000 0.270 90 K C -0.218 176.421 176.600 0.065 0.000 1.003 90 K CA -0.133 56.224 56.287 0.117 0.000 0.957 90 K CB 0.460 33.036 32.500 0.127 0.000 0.939 90 K HN 0.240 nan 8.250 nan 0.000 0.482 91 M N 2.474 122.097 119.600 0.039 0.000 2.664 91 M HA 0.339 4.817 4.480 -0.003 0.000 0.314 91 M C -0.579 175.759 176.300 0.063 0.000 1.200 91 M CA -1.401 53.928 55.300 0.049 0.000 0.916 91 M CB 2.150 34.794 32.600 0.074 0.000 1.717 91 M HN 0.631 nan 8.290 nan 0.000 0.470 92 V N -0.545 119.391 119.914 0.037 0.000 2.715 92 V HA 0.729 4.847 4.120 -0.003 0.000 0.310 92 V C -2.797 173.239 176.094 -0.097 0.000 1.054 92 V CA -2.265 60.029 62.300 -0.010 0.000 0.928 92 V CB 1.467 33.234 31.823 -0.092 0.000 1.007 92 V HN 0.661 nan 8.190 nan 0.000 0.437 93 P HA 0.354 nan 4.420 nan 0.000 0.282 93 P C -0.704 176.216 177.300 -0.633 0.000 1.274 93 P CA -0.025 62.715 63.100 -0.601 0.000 0.770 93 P CB 0.747 32.201 31.700 -0.410 0.000 0.867 94 I N 6.535 126.586 120.570 -0.864 0.000 2.325 94 I HA 0.244 4.412 4.170 -0.003 0.000 0.291 94 I C -1.746 174.000 176.117 -0.618 0.000 1.019 94 I CA -2.860 57.869 61.300 -0.953 0.000 1.302 94 I CB 0.758 38.019 38.000 -1.231 0.000 1.401 94 I HN 0.168 nan 8.210 nan 0.000 0.485 95 P HA 0.171 nan 4.420 nan 0.000 0.274 95 P C -0.425 176.893 177.300 0.031 0.000 1.231 95 P CA -0.459 62.512 63.100 -0.214 0.000 0.790 95 P CB 0.879 32.481 31.700 -0.163 0.000 0.951 96 A N 1.646 124.489 122.820 0.038 0.000 2.531 96 A HA 0.509 4.827 4.320 -0.003 0.000 0.236 96 A C 0.782 178.434 177.584 0.113 0.000 1.062 96 A CA 1.014 53.098 52.037 0.078 0.000 0.760 96 A CB -0.939 18.082 19.000 0.034 0.000 0.995 96 A HN 0.804 nan 8.150 nan 0.000 0.501 97 G N -0.611 108.218 108.800 0.048 0.000 2.506 97 G HA2 0.533 4.491 3.960 -0.003 0.000 0.292 97 G HA3 0.533 4.491 3.960 -0.003 0.000 0.292 97 G C -1.590 173.263 174.900 -0.078 0.000 1.425 97 G CA -0.258 44.875 45.100 0.055 0.000 0.788 97 G HN 1.134 nan 8.290 nan 0.000 0.490 98 V N 0.612 120.544 119.914 0.030 0.000 2.555 98 V HA 0.840 4.958 4.120 -0.003 0.000 0.302 98 V C -0.490 175.723 176.094 0.199 0.000 1.038 98 V CA -0.537 61.789 62.300 0.043 0.000 0.887 98 V CB 0.927 32.760 31.823 0.016 0.000 0.991 98 V HN 1.042 nan 8.190 nan 0.000 0.434 99 F N 1.024 120.945 119.950 -0.049 0.000 2.664 99 F HA 0.760 5.285 4.527 -0.003 0.000 0.317 99 F C -0.301 175.543 175.800 0.073 0.000 1.108 99 F CA -1.007 57.045 58.000 0.087 0.000 0.957 99 F CB 1.468 40.605 39.000 0.227 0.000 1.365 99 F HN 0.276 nan 8.300 nan 0.000 0.475 100 T N 3.926 118.469 114.554 -0.019 0.000 2.727 100 T HA 0.357 4.705 4.350 -0.003 0.000 0.298 100 T C -0.199 174.309 174.700 -0.320 0.000 0.942 100 T CA -0.250 61.733 62.100 -0.195 0.000 0.997 100 T CB 0.181 69.070 68.868 0.034 0.000 0.917 100 T HN 0.743 nan 8.240 nan 0.000 0.487 101 M N 3.414 122.624 119.600 -0.650 0.000 2.274 101 M HA 0.523 5.002 4.480 -0.003 0.000 0.344 101 M C 0.813 177.013 176.300 -0.167 0.000 1.161 101 M CA 0.730 55.829 55.300 -0.335 0.000 1.126 101 M CB 0.302 32.636 32.600 -0.442 0.000 1.522 101 M HN 0.877 nan 8.290 nan 0.000 0.461 102 G N 1.899 110.656 108.800 -0.071 0.000 2.645 102 G HA2 -0.217 3.741 3.960 -0.003 0.000 0.246 102 G HA3 -0.217 3.741 3.960 -0.003 0.000 0.246 102 G C -0.519 174.330 174.900 -0.086 0.000 1.322 102 G CA -0.103 44.944 45.100 -0.087 0.000 0.898 102 G HN 1.037 nan 8.290 nan 0.000 0.573 103 T N -1.734 112.770 114.554 -0.084 0.000 3.012 103 T HA 0.533 4.881 4.350 -0.003 0.000 0.330 103 T C -0.321 174.338 174.700 -0.069 0.000 1.321 103 T CA 0.450 62.496 62.100 -0.091 0.000 1.067 103 T CB 1.617 70.417 68.868 -0.113 0.000 1.235 103 T HN 0.447 nan 8.240 nan 0.000 0.479 104 D N 2.119 122.480 120.400 -0.064 0.000 2.340 104 D HA 0.139 4.777 4.640 -0.003 0.000 0.220 104 D C 0.038 176.311 176.300 -0.044 0.000 1.039 104 D CA 0.384 54.356 54.000 -0.045 0.000 0.866 104 D CB 0.400 41.178 40.800 -0.036 0.000 0.913 104 D HN 0.557 nan 8.370 nan 0.000 0.523 105 D N 0.902 121.268 120.400 -0.058 0.000 2.749 105 D HA 0.130 4.768 4.640 -0.003 0.000 0.338 105 D C -2.520 173.744 176.300 -0.060 0.000 1.236 105 D CA -2.053 51.916 54.000 -0.052 0.000 0.845 105 D CB 0.839 41.606 40.800 -0.056 0.000 1.080 105 D HN -0.074 nan 8.370 nan 0.000 0.497 106 P HA 0.034 nan 4.420 nan 0.000 0.268 106 P C 0.360 177.634 177.300 -0.044 0.000 1.204 106 P CA -0.052 63.015 63.100 -0.056 0.000 0.768 106 P CB 1.368 33.047 31.700 -0.035 0.000 0.842 107 Q N 1.841 121.599 119.800 -0.070 0.000 2.339 107 Q HA 0.197 4.535 4.340 -0.003 0.000 0.205 107 Q C 0.726 176.727 176.000 0.003 0.000 0.925 107 Q CA 0.942 56.732 55.803 -0.022 0.000 0.898 107 Q CB 0.380 29.075 28.738 -0.072 0.000 1.013 107 Q HN 0.569 nan 8.270 nan 0.000 0.504 108 I N 1.293 121.848 120.570 -0.025 0.000 2.595 108 I HA 0.187 4.355 4.170 -0.003 0.000 0.275 108 I C 0.777 176.902 176.117 0.012 0.000 1.092 108 I CA -0.258 61.046 61.300 0.007 0.000 1.145 108 I CB 1.135 39.140 38.000 0.009 0.000 1.276 108 I HN -0.146 nan 8.210 nan 0.000 0.497 109 K N 2.244 122.651 120.400 0.011 0.000 2.103 109 K HA -0.231 4.088 4.320 -0.003 0.000 0.207 109 K C 1.886 178.491 176.600 0.008 0.000 1.048 109 K CA 1.449 57.738 56.287 0.004 0.000 0.930 109 K CB 0.031 32.533 32.500 0.003 0.000 0.716 109 K HN 0.543 nan 8.250 nan 0.000 0.444 110 Q N 0.890 120.705 119.800 0.025 0.000 2.308 110 Q HA -0.196 4.142 4.340 -0.003 0.000 0.209 110 Q C 0.509 176.558 176.000 0.083 0.000 0.985 110 Q CA 1.449 57.275 55.803 0.038 0.000 0.881 110 Q CB 0.130 28.896 28.738 0.046 0.000 0.917 110 Q HN 0.242 nan 8.270 nan 0.000 0.443 111 D N -0.887 119.581 120.400 0.113 0.000 2.328 111 D HA 0.091 4.729 4.640 -0.003 0.000 0.226 111 D C 0.508 176.843 176.300 0.060 0.000 1.066 111 D CA 0.853 54.998 54.000 0.241 0.000 0.861 111 D CB 0.130 41.090 40.800 0.267 0.000 0.912 111 D HN 0.434 nan 8.370 nan 0.000 0.521 112 G N 1.761 110.537 108.800 -0.039 0.000 2.295 112 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.287 112 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.287 112 G C 0.804 175.742 174.900 0.063 0.000 1.055 112 G CA 0.274 45.323 45.100 -0.085 0.000 0.922 112 G HN 0.366 nan 8.290 nan 0.000 0.503 113 E N -0.398 119.814 120.200 0.021 0.000 2.274 113 E HA 0.240 4.588 4.350 -0.003 0.000 0.194 113 E C 1.745 178.339 176.600 -0.010 0.000 0.996 113 E CA 0.846 57.243 56.400 -0.005 0.000 0.840 113 E CB 0.145 29.823 29.700 -0.037 0.000 0.772 113 E HN 0.835 nan 8.360 nan 0.000 0.491 114 A N 2.024 124.852 122.820 0.014 0.000 2.299 114 A HA 0.478 4.796 4.320 -0.003 0.000 0.332 114 A C -2.395 175.235 177.584 0.077 0.000 1.131 114 A CA -1.560 50.485 52.037 0.013 0.000 0.844 114 A CB 0.597 19.592 19.000 -0.008 0.000 1.251 114 A HN -0.127 nan 8.150 nan 0.000 0.486 115 P HA 0.429 nan 4.420 nan 0.000 0.278 115 P C -0.293 176.984 177.300 -0.038 0.000 1.258 115 P CA -0.130 62.970 63.100 -0.001 0.000 0.811 115 P CB 1.072 32.772 31.700 -0.001 0.000 1.063 116 A N 2.823 125.610 122.820 -0.056 0.000 2.498 116 A HA 0.358 4.676 4.320 -0.003 0.000 0.239 116 A C 0.695 178.223 177.584 -0.094 0.000 1.068 116 A CA 0.068 52.054 52.037 -0.085 0.000 0.766 116 A CB -0.233 18.724 19.000 -0.072 0.000 1.003 116 A HN 0.687 nan 8.150 nan 0.000 0.497 117 R N 2.093 122.506 120.500 -0.146 0.000 2.668 117 R HA 0.522 4.860 4.340 -0.003 0.000 0.272 117 R C -1.385 174.777 176.300 -0.231 0.000 1.019 117 R CA -1.025 54.984 56.100 -0.152 0.000 0.894 117 R CB 1.052 31.269 30.300 -0.137 0.000 1.228 117 R HN 0.572 nan 8.270 nan 0.000 0.460 118 R N 1.444 121.835 120.500 -0.181 0.000 2.265 118 R HA 0.467 4.805 4.340 -0.003 0.000 0.314 118 R C -0.662 175.498 176.300 -0.233 0.000 1.053 118 R CA -0.756 55.222 56.100 -0.205 0.000 0.931 118 R CB 1.497 31.731 30.300 -0.110 0.000 1.024 118 R HN 0.447 nan 8.270 nan 0.000 0.457 119 V N 2.557 122.267 119.914 -0.340 0.000 2.638 119 V HA 0.308 4.427 4.120 -0.003 0.000 0.306 119 V C -0.054 175.968 176.094 -0.120 0.000 1.052 119 V CA -0.760 61.383 62.300 -0.262 0.000 0.885 119 V CB 2.425 34.019 31.823 -0.383 0.000 0.999 119 V HN 0.700 nan 8.190 nan 0.000 0.424 120 T N 6.204 120.717 114.554 -0.068 0.000 2.767 120 T HA 0.614 4.962 4.350 -0.003 0.000 0.288 120 T C -0.423 174.242 174.700 -0.059 0.000 0.963 120 T CA -0.236 61.831 62.100 -0.055 0.000 1.019 120 T CB 0.673 69.515 68.868 -0.043 0.000 0.923 120 T HN 0.296 nan 8.240 nan 0.000 0.468 121 I N 3.152 123.648 120.570 -0.123 0.000 2.436 121 I HA 0.320 4.488 4.170 -0.003 0.000 0.289 121 I C -0.080 176.016 176.117 -0.036 0.000 1.010 121 I CA -0.949 60.279 61.300 -0.119 0.000 1.098 121 I CB 1.864 39.703 38.000 -0.268 0.000 1.266 121 I HN 0.519 nan 8.210 nan 0.000 0.434 122 D N 4.099 124.504 120.400 0.008 0.000 2.372 122 D HA 0.300 4.938 4.640 -0.003 0.000 0.243 122 D C 0.479 176.876 176.300 0.161 0.000 1.121 122 D CA 0.015 54.048 54.000 0.054 0.000 0.898 122 D CB 1.373 42.194 40.800 0.034 0.000 1.202 122 D HN 0.620 nan 8.370 nan 0.000 0.428 123 A N 1.698 124.586 122.820 0.112 0.000 2.565 123 A HA 0.374 4.693 4.320 -0.003 0.000 0.237 123 A C -0.245 177.431 177.584 0.154 0.000 1.053 123 A CA 0.403 52.486 52.037 0.076 0.000 0.755 123 A CB -0.582 18.392 19.000 -0.043 0.000 0.980 123 A HN 0.497 nan 8.150 nan 0.000 0.506 124 F N 0.209 120.029 119.950 -0.216 0.000 2.985 124 F HA 0.740 5.265 4.527 -0.003 0.000 0.322 124 F C -1.647 173.911 175.800 -0.404 0.000 1.187 124 F CA -1.936 55.954 58.000 -0.185 0.000 0.910 124 F CB 0.768 39.754 39.000 -0.023 0.000 1.411 124 F HN 0.392 nan 8.300 nan 0.000 0.492 125 Y N 1.496 121.715 120.300 -0.134 0.000 2.409 125 Y HA 0.703 5.251 4.550 -0.003 0.000 0.339 125 Y C -0.287 175.496 175.900 -0.195 0.000 1.033 125 Y CA -0.863 57.090 58.100 -0.245 0.000 1.094 125 Y CB 2.126 40.545 38.460 -0.068 0.000 1.210 125 Y HN 0.708 nan 8.280 nan 0.000 0.456 126 M N 2.468 121.981 119.600 -0.145 0.000 2.464 126 M HA 0.394 4.872 4.480 -0.003 0.000 0.308 126 M C -1.444 174.866 176.300 0.018 0.000 1.127 126 M CA -0.716 54.573 55.300 -0.018 0.000 0.913 126 M CB 1.208 33.724 32.600 -0.140 0.000 1.689 126 M HN 0.486 nan 8.290 nan 0.000 0.445 127 D N 3.120 123.567 120.400 0.079 0.000 2.493 127 D HA 0.197 4.836 4.640 -0.003 0.000 0.240 127 D C 0.709 176.990 176.300 -0.030 0.000 1.142 127 D CA 0.527 54.562 54.000 0.059 0.000 0.872 127 D CB 1.123 41.993 40.800 0.117 0.000 1.173 127 D HN 0.770 nan 8.370 nan 0.000 0.467 128 A N 3.274 126.006 122.820 -0.147 0.000 2.019 128 A HA -0.138 4.180 4.320 -0.003 0.000 0.219 128 A C 0.100 177.469 177.584 -0.359 0.000 1.164 128 A CA 1.241 53.071 52.037 -0.346 0.000 0.644 128 A CB -0.201 18.393 19.000 -0.677 0.000 0.805 128 A HN 0.561 nan 8.150 nan 0.000 0.449 129 Y N -0.829 119.519 120.300 0.079 0.000 2.536 129 Y HA 0.484 5.032 4.550 -0.003 0.000 0.347 129 Y C 0.034 175.922 175.900 -0.018 0.000 1.000 129 Y CA -1.683 56.423 58.100 0.010 0.000 1.051 129 Y CB 0.867 39.259 38.460 -0.113 0.000 1.259 129 Y HN 0.161 nan 8.280 nan 0.000 0.468 130 E N 0.757 121.033 120.200 0.126 0.000 2.481 130 E HA 0.120 4.469 4.350 -0.003 0.000 0.263 130 E C -0.726 175.805 176.600 -0.115 0.000 0.992 130 E CA -0.143 56.253 56.400 -0.006 0.000 0.938 130 E CB 0.531 30.227 29.700 -0.005 0.000 0.933 130 E HN 0.280 nan 8.360 nan 0.000 0.453 131 V N 3.667 123.375 119.914 -0.343 0.000 2.540 131 V HA -0.055 4.063 4.120 -0.003 0.000 0.297 131 V C 0.653 176.572 176.094 -0.292 0.000 1.024 131 V CA 0.232 62.269 62.300 -0.438 0.000 1.105 131 V CB 0.336 31.521 31.823 -1.063 0.000 0.938 131 V HN 0.753 nan 8.190 nan 0.000 0.482 132 S N 4.578 120.195 115.700 -0.139 0.000 2.669 132 S HA 0.278 4.747 4.470 -0.003 0.000 0.270 132 S C 1.064 175.689 174.600 0.042 0.000 1.225 132 S CA -0.678 57.493 58.200 -0.049 0.000 0.991 132 S CB 0.878 64.067 63.200 -0.019 0.000 0.987 132 S HN 0.640 nan 8.310 nan 0.000 0.552 133 N N 1.294 120.067 118.700 0.122 0.000 2.061 133 N HA -0.114 4.624 4.740 -0.003 0.000 0.193 133 N C 1.713 177.402 175.510 0.298 0.000 1.030 133 N CA 2.010 55.218 53.050 0.263 0.000 0.856 133 N CB -1.328 37.315 38.487 0.260 0.000 1.023 133 N HN 0.758 nan 8.380 nan 0.000 0.424 134 T N 1.926 116.608 114.554 0.214 0.000 2.746 134 T HA -0.089 4.259 4.350 -0.003 0.000 0.267 134 T C 1.599 176.427 174.700 0.214 0.000 1.039 134 T CA 1.018 63.240 62.100 0.203 0.000 1.142 134 T CB -0.064 68.898 68.868 0.156 0.000 0.866 134 T HN 0.234 nan 8.240 nan 0.000 0.444 135 E N 0.435 120.758 120.200 0.204 0.000 2.106 135 E HA -0.023 4.326 4.350 -0.003 0.000 0.192 135 E C 1.848 178.637 176.600 0.315 0.000 0.984 135 E CA 0.738 57.293 56.400 0.259 0.000 0.806 135 E CB -0.435 29.404 29.700 0.232 0.000 0.750 135 E HN 0.510 nan 8.360 nan 0.000 0.458 136 F N 1.827 121.782 119.950 0.009 0.000 2.206 136 F HA -0.091 4.435 4.527 -0.003 0.000 0.298 136 F C 2.385 178.143 175.800 -0.070 0.000 1.090 136 F CA 1.338 59.288 58.000 -0.083 0.000 1.323 136 F CB 0.131 38.889 39.000 -0.403 0.000 1.028 136 F HN -0.003 nan 8.300 nan 0.000 0.492 137 E N 0.248 120.545 120.200 0.162 0.000 2.118 137 E HA -0.250 4.099 4.350 -0.003 0.000 0.195 137 E C 2.094 178.744 176.600 0.084 0.000 0.992 137 E CA 1.395 57.938 56.400 0.238 0.000 0.804 137 E CB -0.015 29.922 29.700 0.396 0.000 0.741 137 E HN 0.401 nan 8.360 nan 0.000 0.458 138 K N -0.188 120.278 120.400 0.110 0.000 2.057 138 K HA -0.178 4.140 4.320 -0.003 0.000 0.207 138 K C 2.032 178.536 176.600 -0.159 0.000 1.049 138 K CA 1.431 57.776 56.287 0.097 0.000 0.931 138 K CB -0.350 32.308 32.500 0.263 0.000 0.714 138 K HN 0.167 nan 8.250 nan 0.000 0.440 139 F N 1.698 121.266 119.950 -0.637 0.000 2.069 139 F HA -0.222 4.303 4.527 -0.003 0.000 0.298 139 F C 1.866 177.107 175.800 -0.931 0.000 1.113 139 F CA 1.257 58.382 58.000 -1.459 0.000 1.214 139 F CB -0.541 37.752 39.000 -1.177 0.000 0.978 139 F HN -0.283 nan 8.300 nan 0.000 0.474 140 V N 1.103 120.502 119.914 -0.858 0.000 2.343 140 V HA -0.308 3.810 4.120 -0.003 0.000 0.247 140 V C 2.269 178.152 176.094 -0.352 0.000 1.051 140 V CA 2.100 64.007 62.300 -0.655 0.000 1.036 140 V CB -0.986 30.707 31.823 -0.217 0.000 0.654 140 V HN 0.344 nan 8.190 nan 0.000 0.451 141 N N 0.067 118.649 118.700 -0.197 0.000 2.104 141 N HA -0.167 4.571 4.740 -0.003 0.000 0.190 141 N C 2.168 177.610 175.510 -0.113 0.000 1.024 141 N CA 1.887 54.884 53.050 -0.089 0.000 0.853 141 N CB -0.516 37.966 38.487 -0.009 0.000 1.008 141 N HN 0.457 nan 8.380 nan 0.000 0.424 142 S N -0.572 115.025 115.700 -0.172 0.000 2.355 142 S HA -0.083 4.385 4.470 -0.003 0.000 0.222 142 S C 1.892 176.420 174.600 -0.121 0.000 1.031 142 S CA 2.003 60.166 58.200 -0.061 0.000 0.993 142 S CB -0.399 62.869 63.200 0.114 0.000 0.859 142 S HN 0.621 nan 8.310 nan 0.000 0.453 143 T N -3.293 111.053 114.554 -0.346 0.000 3.037 143 T HA 0.407 4.755 4.350 -0.003 0.000 0.252 143 T C 1.632 176.199 174.700 -0.222 0.000 1.073 143 T CA 0.977 62.899 62.100 -0.297 0.000 1.091 143 T CB -0.171 68.375 68.868 -0.538 0.000 0.935 143 T HN 0.955 nan 8.240 nan 0.000 0.488 144 G N 0.891 109.545 108.800 -0.243 0.000 2.155 144 G HA2 -0.325 3.633 3.960 -0.003 0.000 0.257 144 G HA3 -0.325 3.633 3.960 -0.003 0.000 0.257 144 G C -0.071 174.733 174.900 -0.161 0.000 0.983 144 G CA 0.190 45.196 45.100 -0.157 0.000 0.676 144 G HN 0.788 nan 8.290 nan 0.000 0.528 145 Y N 0.881 120.913 120.300 -0.448 0.000 2.721 145 Y HA 0.382 4.930 4.550 -0.003 0.000 0.329 145 Y C 0.792 176.607 175.900 -0.141 0.000 1.211 145 Y CA 0.019 57.900 58.100 -0.365 0.000 1.512 145 Y CB 0.235 38.286 38.460 -0.682 0.000 1.249 145 Y HN 0.214 nan 8.280 nan 0.000 0.549 146 L N 7.523 128.379 121.223 -0.612 0.000 2.272 146 L HA 0.283 4.622 4.340 -0.003 0.000 0.289 146 L C 0.537 176.984 176.870 -0.705 0.000 1.032 146 L CA -0.828 53.760 54.840 -0.421 0.000 0.810 146 L CB 1.089 43.004 42.059 -0.240 0.000 1.205 146 L HN 0.721 nan 8.230 nan 0.000 0.422 147 T N -1.504 112.932 114.554 -0.197 0.000 2.860 147 T HA 0.093 4.441 4.350 -0.003 0.000 0.299 147 T C 0.991 175.691 174.700 -0.001 0.000 1.045 147 T CA -0.594 61.527 62.100 0.034 0.000 1.071 147 T CB 1.265 70.373 68.868 0.400 0.000 0.985 147 T HN 0.612 nan 8.240 nan 0.000 0.537 148 E N 0.980 121.226 120.200 0.077 0.000 2.118 148 E HA -0.155 4.193 4.350 -0.003 0.000 0.195 148 E C 2.467 179.117 176.600 0.083 0.000 0.992 148 E CA 1.166 57.545 56.400 -0.034 0.000 0.804 148 E CB -0.415 29.352 29.700 0.111 0.000 0.741 148 E HN 0.833 nan 8.360 nan 0.000 0.458 149 A N 1.475 124.464 122.820 0.281 0.000 1.933 149 A HA -0.242 4.076 4.320 -0.003 0.000 0.218 149 A C 1.904 179.606 177.584 0.197 0.000 1.175 149 A CA 1.481 53.706 52.037 0.313 0.000 0.628 149 A CB -0.359 18.818 19.000 0.295 0.000 0.814 149 A HN 0.181 nan 8.150 nan 0.000 0.444 150 E N -0.258 120.029 120.200 0.145 0.000 2.106 150 E HA -0.150 4.198 4.350 -0.003 0.000 0.192 150 E C 2.035 178.650 176.600 0.024 0.000 0.984 150 E CA 1.228 57.682 56.400 0.090 0.000 0.806 150 E CB -0.097 29.663 29.700 0.100 0.000 0.750 150 E HN 0.592 nan 8.360 nan 0.000 0.458 151 K N 0.056 120.421 120.400 -0.058 0.000 2.062 151 K HA -0.075 4.243 4.320 -0.003 0.000 0.205 151 K C 1.885 178.431 176.600 -0.090 0.000 1.051 151 K CA 0.959 57.162 56.287 -0.140 0.000 0.941 151 K CB -0.118 32.211 32.500 -0.284 0.000 0.719 151 K HN 0.044 nan 8.250 nan 0.000 0.440 152 F N 0.348 120.312 119.950 0.025 0.000 2.234 152 F HA -0.034 4.491 4.527 -0.003 0.000 0.299 152 F C 1.849 177.649 175.800 0.000 0.000 1.087 152 F CA 1.444 59.453 58.000 0.015 0.000 1.340 152 F CB -0.539 38.473 39.000 0.020 0.000 1.031 152 F HN 0.324 nan 8.300 nan 0.000 0.500 153 G N 0.140 109.048 108.800 0.180 0.000 2.175 153 G HA2 -0.238 3.721 3.960 -0.003 0.000 0.244 153 G HA3 -0.238 3.721 3.960 -0.003 0.000 0.244 153 G C -0.397 174.537 174.900 0.057 0.000 0.982 153 G CA 0.269 45.422 45.100 0.089 0.000 0.641 153 G HN 0.580 nan 8.290 nan 0.000 0.527 154 D N -1.746 118.697 120.400 0.072 0.000 2.643 154 D HA 0.766 5.404 4.640 -0.003 0.000 0.283 154 D C -0.460 175.831 176.300 -0.014 0.000 1.242 154 D CA 0.007 54.001 54.000 -0.010 0.000 0.863 154 D CB 1.283 42.037 40.800 -0.077 0.000 1.382 154 D HN 0.656 nan 8.370 nan 0.000 0.444 155 S N -1.101 114.557 115.700 -0.070 0.000 2.587 155 S HA 0.526 4.994 4.470 -0.003 0.000 0.269 155 S C -1.907 172.713 174.600 0.033 0.000 1.154 155 S CA -0.948 57.255 58.200 0.005 0.000 0.824 155 S CB 0.443 63.740 63.200 0.163 0.000 1.118 155 S HN 0.366 nan 8.310 nan 0.000 0.462 156 F N 2.022 122.146 119.950 0.291 0.000 2.456 156 F HA 0.523 5.048 4.527 -0.003 0.000 0.358 156 F C 0.393 176.574 175.800 0.634 0.000 1.095 156 F CA -0.014 58.200 58.000 0.357 0.000 1.216 156 F CB 1.103 40.178 39.000 0.124 0.000 1.125 156 F HN 0.241 nan 8.300 nan 0.000 0.549 157 V N 4.814 125.254 119.914 0.876 0.000 2.735 157 V HA 0.272 4.390 4.120 -0.003 0.000 0.310 157 V C -0.537 175.982 176.094 0.708 0.000 1.061 157 V CA -1.391 61.386 62.300 0.796 0.000 0.913 157 V CB 2.040 34.162 31.823 0.498 0.000 1.005 157 V HN 0.575 nan 8.190 nan 0.000 0.428 158 F N 3.503 123.625 119.950 0.286 0.000 2.504 158 F HA 0.165 4.690 4.527 -0.003 0.000 0.369 158 F C 1.727 177.558 175.800 0.052 0.000 1.082 158 F CA 0.134 58.052 58.000 -0.136 0.000 1.216 158 F CB 0.911 39.807 39.000 -0.173 0.000 1.108 158 F HN 0.894 nan 8.300 nan 0.000 0.554 159 E N 3.455 123.398 120.200 -0.428 0.000 2.130 159 E HA -0.195 4.153 4.350 -0.003 0.000 0.196 159 E C 1.887 178.115 176.600 -0.621 0.000 0.998 159 E CA 1.318 57.481 56.400 -0.395 0.000 0.806 159 E CB -0.655 28.896 29.700 -0.248 0.000 0.738 159 E HN 0.853 nan 8.360 nan 0.000 0.459 160 G N 0.316 108.271 108.800 -1.409 0.000 2.559 160 G HA2 -0.114 3.844 3.960 -0.003 0.000 0.216 160 G HA3 -0.114 3.844 3.960 -0.003 0.000 0.216 160 G C 1.308 176.024 174.900 -0.306 0.000 1.126 160 G CA 0.618 45.224 45.100 -0.823 0.000 0.778 160 G HN 0.241 nan 8.290 nan 0.000 0.543 161 M N 0.019 119.497 119.600 -0.203 0.000 2.346 161 M HA 0.399 4.877 4.480 -0.003 0.000 0.280 161 M C 0.182 176.511 176.300 0.049 0.000 1.075 161 M CA -0.071 55.258 55.300 0.049 0.000 0.989 161 M CB 0.648 33.396 32.600 0.247 0.000 1.447 161 M HN -0.036 nan 8.290 nan 0.000 0.511 178 P HA -0.095 nan 4.420 nan 0.000 0.219 178 P C 0.962 178.239 177.300 -0.038 0.000 1.146 178 P CA 1.941 64.949 63.100 -0.153 0.000 0.808 178 P CB -0.094 31.578 31.700 -0.048 0.000 0.779 179 W N -3.310 118.005 121.300 0.025 0.000 3.256 179 W HA 0.266 4.925 4.660 -0.003 0.000 0.269 179 W C -0.280 176.188 176.519 -0.084 0.000 1.310 179 W CA -0.901 56.410 57.345 -0.057 0.000 1.673 179 W CB -1.397 28.038 29.460 -0.043 0.000 1.115 179 W HN -0.169 nan 8.180 nan 0.000 0.686 180 W N 2.317 123.688 121.300 0.120 0.000 2.291 180 W HA 0.540 5.199 4.660 -0.003 0.000 0.312 180 W C -0.539 176.153 176.519 0.290 0.000 1.061 180 W CA -0.839 56.637 57.345 0.219 0.000 1.296 180 W CB 0.706 30.125 29.460 -0.068 0.000 1.223 180 W HN -0.435 nan 8.180 nan 0.000 0.421 181 L N 6.679 128.276 121.223 0.624 0.000 2.322 181 L HA 0.478 4.816 4.340 -0.003 0.000 0.281 181 L C -1.968 175.144 176.870 0.404 0.000 1.014 181 L CA -2.309 52.789 54.840 0.430 0.000 0.815 181 L CB 1.731 43.938 42.059 0.248 0.000 1.247 181 L HN 0.084 nan 8.230 nan 0.000 0.421 182 P HA 0.119 nan 4.420 nan 0.000 0.279 182 P C -0.745 176.520 177.300 -0.059 0.000 1.318 182 P CA -0.142 62.823 63.100 -0.225 0.000 0.819 182 P CB 1.037 32.527 31.700 -0.351 0.000 0.927 183 V N 5.578 125.483 119.914 -0.015 0.000 2.370 183 V HA 0.199 4.317 4.120 -0.003 0.000 0.283 183 V C 0.864 176.948 176.094 -0.017 0.000 1.023 183 V CA -0.723 61.589 62.300 0.020 0.000 0.857 183 V CB 1.171 33.043 31.823 0.080 0.000 0.985 183 V HN 0.393 nan 8.190 nan 0.000 0.443 184 K N 3.396 123.786 120.400 -0.017 0.000 2.451 184 K HA 0.365 4.684 4.320 -0.003 0.000 0.280 184 K C 1.250 177.835 176.600 -0.025 0.000 1.020 184 K CA 0.841 57.116 56.287 -0.020 0.000 1.008 184 K CB 0.445 32.935 32.500 -0.016 0.000 0.917 184 K HN 1.102 nan 8.250 nan 0.000 0.478 185 G N 1.390 110.175 108.800 -0.025 0.000 2.179 185 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.260 185 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.260 185 G C 0.169 175.044 174.900 -0.040 0.000 0.977 185 G CA 0.117 45.192 45.100 -0.041 0.000 0.641 185 G HN 0.819 nan 8.290 nan 0.000 0.533 186 A N 0.232 123.018 122.820 -0.057 0.000 2.409 186 A HA 0.705 5.023 4.320 -0.003 0.000 0.267 186 A C 0.402 177.820 177.584 -0.276 0.000 1.127 186 A CA 0.929 52.876 52.037 -0.150 0.000 0.795 186 A CB 0.255 19.157 19.000 -0.162 0.000 1.061 186 A HN 1.793 nan 8.150 nan 0.000 0.502 187 N N 0.156 118.700 118.700 -0.260 0.000 3.378 187 N HA 0.203 4.941 4.740 -0.003 0.000 0.294 187 N C 0.669 176.260 175.510 0.134 0.000 1.544 187 N CA -0.248 52.762 53.050 -0.067 0.000 0.872 187 N CB 0.084 38.629 38.487 0.097 0.000 1.670 187 N HN 0.643 nan 8.380 nan 0.000 0.551 188 W N -0.089 121.312 121.300 0.169 0.000 2.374 188 W HA 0.034 4.692 4.660 -0.003 0.000 0.288 188 W C 0.588 177.147 176.519 0.067 0.000 1.218 188 W CA 0.940 58.378 57.345 0.155 0.000 1.245 188 W CB -0.613 28.874 29.460 0.045 0.000 1.126 188 W HN 0.443 nan 8.180 nan 0.000 0.545 189 R N -0.301 119.695 120.500 -0.839 0.000 2.240 189 R HA -0.018 4.320 4.340 -0.003 0.000 0.203 189 R C 0.040 175.832 176.300 -0.846 0.000 1.011 189 R CA 0.738 56.208 56.100 -1.050 0.000 1.007 189 R CB -0.233 29.263 30.300 -1.341 0.000 0.911 189 R HN 0.191 nan 8.270 nan 0.000 0.468 190 H N -0.817 118.175 119.070 -0.129 0.000 2.429 190 H HA 0.196 4.750 4.556 -0.003 0.000 0.231 190 H C -2.200 173.150 175.328 0.037 0.000 1.416 190 H CA -2.068 53.953 56.048 -0.044 0.000 1.443 190 H CB 1.511 31.230 29.762 -0.072 0.000 1.591 190 H HN -0.055 nan 8.280 nan 0.000 0.507 191 P HA -0.066 nan 4.420 nan 0.000 0.223 191 P C 0.695 178.257 177.300 0.437 0.000 1.151 191 P CA 1.091 64.435 63.100 0.406 0.000 0.787 191 P CB 0.559 32.468 31.700 0.347 0.000 0.788 192 E N -1.118 119.249 120.200 0.279 0.000 2.501 192 E HA 0.433 4.781 4.350 -0.003 0.000 0.200 192 E C 0.793 177.489 176.600 0.160 0.000 1.016 192 E CA 0.037 56.585 56.400 0.246 0.000 0.921 192 E CB 0.175 29.998 29.700 0.205 0.000 1.034 192 E HN 0.086 nan 8.360 nan 0.000 0.468 193 G N 0.722 109.594 108.800 0.120 0.000 2.408 193 G HA2 -0.156 3.802 3.960 -0.003 0.000 0.682 193 G HA3 -0.156 3.802 3.960 -0.003 0.000 0.682 193 G C -2.254 172.649 174.900 0.005 0.000 1.303 193 G CA -0.613 44.516 45.100 0.048 0.000 0.966 193 G HN -0.124 nan 8.290 nan 0.000 0.560 194 P HA 0.026 nan 4.420 nan 0.000 0.218 194 P C 0.615 177.780 177.300 -0.225 0.000 1.148 194 P CA 1.583 64.524 63.100 -0.266 0.000 0.822 194 P CB 0.064 31.652 31.700 -0.187 0.000 0.784 195 D N -0.507 119.851 120.400 -0.070 0.000 2.460 195 D HA 0.082 4.721 4.640 -0.003 0.000 0.229 195 D C 0.559 176.892 176.300 0.054 0.000 1.170 195 D CA 0.282 54.273 54.000 -0.015 0.000 0.827 195 D CB 0.227 41.018 40.800 -0.014 0.000 0.973 195 D HN 0.271 nan 8.370 nan 0.000 0.496 196 S N -0.988 114.780 115.700 0.114 0.000 2.704 196 S HA 0.715 5.183 4.470 -0.003 0.000 0.305 196 S C -0.047 174.697 174.600 0.239 0.000 1.107 196 S CA -0.612 57.686 58.200 0.163 0.000 0.993 196 S CB 3.098 66.399 63.200 0.169 0.000 1.110 196 S HN -0.039 nan 8.310 nan 0.000 0.534 197 T N -0.495 114.171 114.554 0.186 0.000 2.868 197 T HA 0.514 4.862 4.350 -0.003 0.000 0.306 197 T C 0.098 174.782 174.700 -0.026 0.000 1.224 197 T CA -0.700 61.453 62.100 0.089 0.000 1.012 197 T CB 0.999 69.941 68.868 0.123 0.000 1.221 197 T HN 0.841 nan 8.240 nan 0.000 0.499 198 I N 1.670 122.148 120.570 -0.153 0.000 3.928 198 I HA 0.365 4.533 4.170 -0.003 0.000 0.335 198 I C 1.554 177.531 176.117 -0.233 0.000 1.325 198 I CA -0.029 61.128 61.300 -0.237 0.000 1.107 198 I CB -0.107 37.807 38.000 -0.142 0.000 1.014 198 I HN 0.434 nan 8.210 nan 0.000 0.400 199 L N 2.188 123.346 121.223 -0.109 0.000 2.131 199 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 199 L C 2.692 179.551 176.870 -0.018 0.000 1.092 199 L CA 1.407 56.232 54.840 -0.025 0.000 0.759 199 L CB -0.868 41.219 42.059 0.045 0.000 0.903 199 L HN 0.631 nan 8.230 nan 0.000 0.435 200 H N 0.325 119.373 119.070 -0.037 0.000 2.539 200 H HA 0.088 4.642 4.556 -0.003 0.000 0.269 200 H C 0.563 175.837 175.328 -0.090 0.000 0.980 200 H CA -0.170 55.852 56.048 -0.044 0.000 1.152 200 H CB 0.094 29.829 29.762 -0.045 0.000 1.407 200 H HN 0.434 nan 8.280 nan 0.000 0.564 201 R N 0.496 120.697 120.500 -0.498 0.000 2.718 201 R HA 0.304 4.642 4.340 -0.003 0.000 0.307 201 R C -2.515 173.686 176.300 -0.165 0.000 1.244 201 R CA -1.368 54.442 56.100 -0.484 0.000 1.348 201 R CB 0.497 30.215 30.300 -0.972 0.000 1.304 201 R HN 0.029 nan 8.270 nan 0.000 0.663 202 P HA -0.147 nan 4.420 nan 0.000 0.221 202 P C 0.010 177.376 177.300 0.110 0.000 1.150 202 P CA 1.236 64.368 63.100 0.054 0.000 0.800 202 P CB 0.221 31.955 31.700 0.058 0.000 0.787 203 D N -2.381 118.102 120.400 0.140 0.000 2.340 203 D HA -0.044 4.594 4.640 -0.003 0.000 0.217 203 D C 0.574 176.898 176.300 0.040 0.000 1.081 203 D CA -0.146 53.924 54.000 0.116 0.000 0.842 203 D CB -1.134 39.750 40.800 0.141 0.000 0.934 203 D HN 0.261 nan 8.370 nan 0.000 0.511 204 H N 1.260 120.284 119.070 -0.076 0.000 2.547 204 H HA 0.212 4.766 4.556 -0.003 0.000 0.362 204 H C -1.970 173.319 175.328 -0.066 0.000 1.181 204 H CA -1.670 54.325 56.048 -0.088 0.000 1.376 204 H CB 1.033 30.757 29.762 -0.062 0.000 1.488 204 H HN 0.025 nan 8.280 nan 0.000 0.583 205 P HA -0.082 nan 4.420 nan 0.000 0.268 205 P C 0.136 177.463 177.300 0.045 0.000 1.205 205 P CA 0.131 63.228 63.100 -0.005 0.000 0.771 205 P CB 0.909 32.615 31.700 0.010 0.000 0.858 206 V N 4.916 124.814 119.914 -0.027 0.000 2.740 206 V HA 0.079 4.198 4.120 -0.003 0.000 0.303 206 V C 0.332 176.448 176.094 0.038 0.000 1.054 206 V CA 0.419 62.713 62.300 -0.010 0.000 1.106 206 V CB -0.280 31.389 31.823 -0.256 0.000 0.957 206 V HN 0.325 nan 8.190 nan 0.000 0.486 207 L N 5.408 126.712 121.223 0.136 0.000 2.256 207 L HA 0.674 5.013 4.340 -0.003 0.000 0.261 207 L C 0.394 177.405 176.870 0.235 0.000 1.022 207 L CA -1.164 53.757 54.840 0.136 0.000 0.828 207 L CB 1.330 43.443 42.059 0.089 0.000 1.374 207 L HN 0.723 nan 8.230 nan 0.000 0.436 208 H N -1.172 118.061 119.070 0.271 0.000 2.862 208 H HA -0.109 4.446 4.556 -0.003 0.000 0.290 208 H C -0.621 174.877 175.328 0.283 0.000 1.211 208 H CA 0.710 56.931 56.048 0.289 0.000 1.140 208 H CB -1.808 28.135 29.762 0.302 0.000 1.341 208 H HN 0.319 nan 8.280 nan 0.000 0.392 209 V N -0.488 119.623 119.914 0.329 0.000 2.394 209 V HA 0.629 4.748 4.120 -0.003 0.000 0.282 209 V C 1.002 177.363 176.094 0.446 0.000 1.031 209 V CA -0.243 62.233 62.300 0.292 0.000 0.881 209 V CB 2.059 33.976 31.823 0.156 0.000 0.982 209 V HN 0.389 nan 8.190 nan 0.000 0.451 210 S N 3.546 119.453 115.700 0.345 0.000 2.661 210 S HA 0.237 4.705 4.470 -0.003 0.000 0.265 210 S C 0.516 174.978 174.600 -0.230 0.000 1.225 210 S CA 0.042 58.420 58.200 0.297 0.000 0.986 210 S CB 0.668 64.019 63.200 0.251 0.000 1.008 210 S HN 1.020 nan 8.310 nan 0.000 0.565 211 W N 1.384 122.054 121.300 -1.051 0.000 2.358 211 W HA -0.074 4.584 4.660 -0.003 0.000 0.303 211 W C 1.909 178.002 176.519 -0.710 0.000 1.208 211 W CA 1.692 58.105 57.345 -1.554 0.000 1.274 211 W CB -0.439 28.030 29.460 -1.652 0.000 1.138 211 W HN 0.692 nan 8.180 nan 0.000 0.515 212 N N 0.538 119.142 118.700 -0.160 0.000 2.188 212 N HA -0.178 4.560 4.740 -0.003 0.000 0.184 212 N C 1.103 176.500 175.510 -0.188 0.000 1.018 212 N CA 1.848 54.834 53.050 -0.107 0.000 0.858 212 N CB -0.770 37.786 38.487 0.115 0.000 0.989 212 N HN 0.226 nan 8.380 nan 0.000 0.426 213 D N 1.252 121.610 120.400 -0.069 0.000 2.117 213 D HA -0.072 4.566 4.640 -0.003 0.000 0.197 213 D C 1.882 177.993 176.300 -0.314 0.000 0.987 213 D CA 1.032 55.055 54.000 0.037 0.000 0.829 213 D CB -0.312 40.668 40.800 0.301 0.000 0.961 213 D HN 0.208 nan 8.370 nan 0.000 0.460 214 A N 0.767 123.184 122.820 -0.673 0.000 1.902 214 A HA -0.128 4.190 4.320 -0.003 0.000 0.217 214 A C 2.562 179.637 177.584 -0.850 0.000 1.181 214 A CA 1.233 52.485 52.037 -1.309 0.000 0.623 214 A CB -0.770 17.311 19.000 -1.532 0.000 0.818 214 A HN 0.142 nan 8.150 nan 0.000 0.443 215 V N -0.019 119.403 119.914 -0.820 0.000 2.343 215 V HA -0.270 3.848 4.120 -0.003 0.000 0.247 215 V C 3.060 178.899 176.094 -0.425 0.000 1.051 215 V CA 1.935 63.839 62.300 -0.659 0.000 1.036 215 V CB -1.353 29.964 31.823 -0.844 0.000 0.654 215 V HN 0.628 nan 8.190 nan 0.000 0.451 216 A N -0.666 121.901 122.820 -0.423 0.000 1.865 216 A HA -0.313 4.005 4.320 -0.003 0.000 0.217 216 A C 2.170 179.419 177.584 -0.558 0.000 1.191 216 A CA 2.398 54.198 52.037 -0.394 0.000 0.623 216 A CB -0.907 17.764 19.000 -0.547 0.000 0.826 216 A HN 0.641 nan 8.150 nan 0.000 0.444 217 Y N 0.171 119.882 120.300 -0.980 0.000 2.070 217 Y HA -0.329 4.219 4.550 -0.003 0.000 0.280 217 Y C 2.723 178.435 175.900 -0.313 0.000 1.148 217 Y CA 1.905 59.329 58.100 -1.126 0.000 1.125 217 Y CB -0.865 37.251 38.460 -0.572 0.000 0.975 217 Y HN 0.387 nan 8.280 nan 0.000 0.492 218 c N 0.088 118.672 118.600 -0.027 0.000 2.413 218 c HA -0.214 4.354 4.570 -0.003 0.000 0.276 218 c C 2.870 176.894 174.090 -0.111 0.000 1.248 218 c CA 1.989 58.345 56.329 0.045 0.000 1.742 218 c CB -1.642 40.931 42.510 0.104 0.000 2.017 218 c HN 0.828 nan 8.230 nan 0.000 0.481 219 T N -2.002 112.466 114.554 -0.142 0.000 2.777 219 T HA -0.268 4.080 4.350 -0.003 0.000 0.266 219 T C 1.587 176.234 174.700 -0.088 0.000 1.040 219 T CA 1.503 63.539 62.100 -0.107 0.000 1.141 219 T CB -0.710 68.100 68.868 -0.098 0.000 0.868 219 T HN 0.723 nan 8.240 nan 0.000 0.444 220 W N 2.734 123.859 121.300 -0.292 0.000 2.321 220 W HA 0.010 4.669 4.660 -0.003 0.000 0.306 220 W C 2.345 178.708 176.519 -0.261 0.000 1.217 220 W CA 1.356 58.558 57.345 -0.237 0.000 1.257 220 W CB -0.492 28.848 29.460 -0.201 0.000 1.145 220 W HN 0.342 nan 8.180 nan 0.000 0.509 221 A N -0.031 122.561 122.820 -0.379 0.000 2.238 221 A HA 0.382 4.701 4.320 -0.003 0.000 0.208 221 A C 1.660 179.039 177.584 -0.342 0.000 1.177 221 A CA 0.988 52.707 52.037 -0.530 0.000 0.804 221 A CB -1.211 17.565 19.000 -0.374 0.000 0.823 221 A HN 1.019 nan 8.150 nan 0.000 0.482 222 G N -0.747 107.895 108.800 -0.264 0.000 2.160 222 G HA2 -0.239 3.719 3.960 -0.003 0.000 0.244 222 G HA3 -0.239 3.719 3.960 -0.003 0.000 0.244 222 G C 0.155 174.998 174.900 -0.095 0.000 1.022 222 G CA 0.823 45.819 45.100 -0.173 0.000 0.741 222 G HN 0.636 nan 8.290 nan 0.000 0.508 223 K N -1.163 119.196 120.400 -0.069 0.000 2.047 223 K HA 0.865 5.184 4.320 -0.003 0.000 0.244 223 K C 0.422 177.025 176.600 0.006 0.000 1.048 223 K CA -0.836 55.453 56.287 0.004 0.000 0.871 223 K CB 1.316 33.847 32.500 0.052 0.000 1.445 223 K HN 0.497 nan 8.250 nan 0.000 0.514 224 R N -0.419 120.111 120.500 0.051 0.000 2.728 224 R HA 0.409 4.747 4.340 -0.003 0.000 0.274 224 R C -1.351 174.991 176.300 0.070 0.000 1.030 224 R CA -0.947 55.164 56.100 0.018 0.000 0.876 224 R CB 0.277 30.586 30.300 0.015 0.000 1.259 224 R HN 0.313 nan 8.270 nan 0.000 0.468 225 L N 1.915 123.143 121.223 0.008 0.000 2.452 225 L HA 0.385 4.724 4.340 -0.003 0.000 0.267 225 L C -1.772 175.183 176.870 0.142 0.000 1.188 225 L CA -1.891 52.999 54.840 0.083 0.000 0.821 225 L CB 0.617 42.658 42.059 -0.030 0.000 1.102 225 L HN 0.498 nan 8.230 nan 0.000 0.470 226 P HA 0.098 nan 4.420 nan 0.000 0.274 226 P C -0.503 176.919 177.300 0.204 0.000 1.231 226 P CA -0.465 62.772 63.100 0.228 0.000 0.790 226 P CB 0.690 32.620 31.700 0.383 0.000 0.951 227 T N -2.117 112.512 114.554 0.124 0.000 2.748 227 T HA 0.025 4.373 4.350 -0.003 0.000 0.304 227 T C 1.252 176.088 174.700 0.227 0.000 1.041 227 T CA -0.203 61.981 62.100 0.140 0.000 1.033 227 T CB 0.481 69.391 68.868 0.070 0.000 0.995 227 T HN 0.540 nan 8.240 nan 0.000 0.536 228 E N 0.510 120.836 120.200 0.211 0.000 2.077 228 E HA -0.145 4.203 4.350 -0.003 0.000 0.193 228 E C 2.356 179.146 176.600 0.318 0.000 0.989 228 E CA 1.100 57.649 56.400 0.249 0.000 0.800 228 E CB -0.559 29.243 29.700 0.169 0.000 0.746 228 E HN 0.810 nan 8.360 nan 0.000 0.452 229 A N 1.125 124.097 122.820 0.253 0.000 1.877 229 A HA -0.231 4.087 4.320 -0.003 0.000 0.216 229 A C 1.932 179.717 177.584 0.335 0.000 1.186 229 A CA 1.716 53.960 52.037 0.345 0.000 0.620 229 A CB -0.546 18.603 19.000 0.248 0.000 0.822 229 A HN 0.322 nan 8.150 nan 0.000 0.443 230 E N -1.643 118.674 120.200 0.196 0.000 2.058 230 E HA -0.257 4.091 4.350 -0.003 0.000 0.194 230 E C 1.771 178.569 176.600 0.330 0.000 0.997 230 E CA 1.387 57.875 56.400 0.147 0.000 0.801 230 E CB -0.272 29.292 29.700 -0.227 0.000 0.746 230 E HN 0.831 nan 8.360 nan 0.000 0.450 231 W N 1.980 123.391 121.300 0.185 0.000 2.333 231 W HA -0.250 4.408 4.660 -0.003 0.000 0.316 231 W C 2.292 178.894 176.519 0.138 0.000 1.215 231 W CA 2.072 59.530 57.345 0.188 0.000 1.278 231 W CB 0.003 29.577 29.460 0.190 0.000 1.154 231 W HN 0.053 nan 8.180 nan 0.000 0.486 232 E N -1.195 119.338 120.200 0.554 0.000 2.072 232 E HA -0.333 4.015 4.350 -0.003 0.000 0.191 232 E C 2.170 178.754 176.600 -0.027 0.000 0.985 232 E CA 1.534 58.170 56.400 0.393 0.000 0.801 232 E CB -0.770 29.228 29.700 0.498 0.000 0.750 232 E HN 0.387 nan 8.360 nan 0.000 0.452 233 Y N 1.410 121.401 120.300 -0.516 0.000 2.114 233 Y HA -0.274 4.274 4.550 -0.003 0.000 0.282 233 Y C 2.369 178.093 175.900 -0.294 0.000 1.165 233 Y CA 2.039 59.561 58.100 -0.963 0.000 1.148 233 Y CB -0.638 37.198 38.460 -1.040 0.000 0.972 233 Y HN 0.010 nan 8.280 nan 0.000 0.504 234 S N -0.960 114.597 115.700 -0.238 0.000 2.356 234 S HA -0.258 4.210 4.470 -0.003 0.000 0.223 234 S C 2.338 176.746 174.600 -0.320 0.000 1.032 234 S CA 1.187 59.258 58.200 -0.214 0.000 1.005 234 S CB -1.238 61.852 63.200 -0.183 0.000 0.867 234 S HN 0.749 nan 8.310 nan 0.000 0.449 235 c N 2.620 120.918 118.600 -0.503 0.000 2.398 235 c HA -0.099 4.470 4.570 -0.003 0.000 0.276 235 c C 2.680 176.568 174.090 -0.336 0.000 1.222 235 c CA 1.086 57.108 56.329 -0.511 0.000 1.746 235 c CB -1.255 40.873 42.510 -0.636 0.000 2.039 235 c HN 0.518 nan 8.230 nan 0.000 0.470 236 R N 0.082 120.403 120.500 -0.298 0.000 2.237 236 R HA 0.072 4.411 4.340 -0.003 0.000 0.219 236 R C 1.684 177.739 176.300 -0.407 0.000 1.080 236 R CA 0.851 56.792 56.100 -0.265 0.000 0.995 236 R CB -0.560 29.656 30.300 -0.141 0.000 0.875 236 R HN 0.715 nan 8.270 nan 0.000 0.462 237 G N 0.348 108.741 108.800 -0.678 0.000 2.341 237 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.292 237 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.292 237 G C 0.746 174.950 174.900 -1.161 0.000 1.021 237 G CA 0.624 45.008 45.100 -1.193 0.000 0.905 237 G HN 0.612 nan 8.290 nan 0.000 0.508 238 G N -2.257 105.991 108.800 -0.920 0.000 2.157 238 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.248 238 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.248 238 G C 0.342 175.161 174.900 -0.136 0.000 0.979 238 G CA 0.540 45.431 45.100 -0.348 0.000 0.650 238 G HN 1.330 nan 8.290 nan 0.000 0.529 239 L N -0.113 121.021 121.223 -0.148 0.000 2.344 239 L HA 0.679 5.017 4.340 -0.003 0.000 0.272 239 L C 0.344 177.243 176.870 0.047 0.000 1.035 239 L CA -1.337 53.476 54.840 -0.045 0.000 0.807 239 L CB 1.604 43.607 42.059 -0.092 0.000 1.237 239 L HN 0.291 nan 8.230 nan 0.000 0.442 240 H N 2.781 121.843 119.070 -0.013 0.000 2.476 240 H HA 0.276 4.830 4.556 -0.003 0.000 0.328 240 H C -0.078 175.242 175.328 -0.013 0.000 1.073 240 H CA -0.341 55.720 56.048 0.021 0.000 1.229 240 H CB 0.688 30.470 29.762 0.032 0.000 1.432 240 H HN 0.562 nan 8.280 nan 0.000 0.477 241 N N 2.920 121.329 118.700 -0.485 0.000 2.735 241 N HA -0.194 4.544 4.740 -0.003 0.000 0.248 241 N C -0.881 174.456 175.510 -0.288 0.000 1.083 241 N CA 0.579 53.342 53.050 -0.479 0.000 0.703 241 N CB -0.668 37.385 38.487 -0.723 0.000 1.005 241 N HN 0.605 nan 8.380 nan 0.000 0.550 242 R N 0.129 120.485 120.500 -0.240 0.000 2.573 242 R HA 0.387 4.725 4.340 -0.003 0.000 0.272 242 R C 1.817 177.890 176.300 -0.379 0.000 1.009 242 R CA -0.780 55.159 56.100 -0.269 0.000 1.059 242 R CB 0.332 30.490 30.300 -0.236 0.000 1.112 242 R HN 0.072 nan 8.270 nan 0.000 0.517 243 L N 0.499 121.386 121.223 -0.559 0.000 2.027 243 L HA -0.023 4.315 4.340 -0.003 0.000 0.206 243 L C 0.170 176.456 176.870 -0.974 0.000 1.074 243 L CA 1.590 55.886 54.840 -0.907 0.000 0.745 243 L CB -0.127 41.070 42.059 -1.436 0.000 0.898 243 L HN 0.291 nan 8.230 nan 0.000 0.433 244 F N -2.163 117.479 119.950 -0.514 0.000 2.598 244 F HA 0.378 4.904 4.527 -0.003 0.000 0.327 244 F C -1.557 173.746 175.800 -0.828 0.000 1.057 244 F CA -2.687 54.787 58.000 -0.878 0.000 0.957 244 F CB -0.453 37.514 39.000 -1.722 0.000 1.278 244 F HN -0.390 nan 8.300 nan 0.000 0.484 245 P HA -0.170 nan 4.420 nan 0.000 0.218 245 P C 0.731 177.967 177.300 -0.106 0.000 1.146 245 P CA 2.001 64.958 63.100 -0.238 0.000 0.813 245 P CB -0.090 31.601 31.700 -0.016 0.000 0.778 246 W N -2.376 118.950 121.300 0.044 0.000 3.103 246 W HA 0.604 5.263 4.660 -0.003 0.000 0.325 246 W C 0.549 177.048 176.519 -0.034 0.000 1.170 246 W CA 0.463 57.800 57.345 -0.012 0.000 1.712 246 W CB -0.112 29.315 29.460 -0.054 0.000 1.068 246 W HN 0.007 nan 8.180 nan 0.000 0.592 247 G N 0.926 109.604 108.800 -0.202 0.000 2.291 247 G HA2 -0.164 3.794 3.960 -0.003 0.000 0.249 247 G HA3 -0.164 3.794 3.960 -0.003 0.000 0.249 247 G C -0.093 174.731 174.900 -0.127 0.000 1.340 247 G CA -0.007 45.043 45.100 -0.083 0.000 1.017 247 G HN -0.058 nan 8.290 nan 0.000 0.470 248 N N 0.219 118.919 118.700 -0.000 0.000 2.250 248 N HA 0.164 4.902 4.740 -0.003 0.000 0.190 248 N C 0.076 175.730 175.510 0.240 0.000 1.116 248 N CA 0.383 53.422 53.050 -0.019 0.000 0.881 248 N CB 0.471 38.922 38.487 -0.060 0.000 1.006 248 N HN 0.242 nan 8.380 nan 0.000 0.491 249 K N 1.283 121.876 120.400 0.323 0.000 2.201 249 K HA 0.137 4.455 4.320 -0.003 0.000 0.278 249 K C 1.049 177.931 176.600 0.470 0.000 1.027 249 K CA -0.464 56.015 56.287 0.320 0.000 0.909 249 K CB 2.160 34.753 32.500 0.154 0.000 1.062 249 K HN -0.065 nan 8.250 nan 0.000 0.465 250 L N 2.724 124.139 121.223 0.321 0.000 2.046 250 L HA -0.141 4.197 4.340 -0.003 0.000 0.208 250 L C 0.408 177.253 176.870 -0.042 0.000 1.077 250 L CA 1.987 56.858 54.840 0.051 0.000 0.747 250 L CB 0.065 42.125 42.059 0.002 0.000 0.896 250 L HN 0.594 nan 8.230 nan 0.000 0.432 251 Q N 0.752 120.500 119.800 -0.087 0.000 2.788 251 Q HA 0.305 4.644 4.340 -0.003 0.000 0.261 251 Q C -2.318 173.569 176.000 -0.189 0.000 1.029 251 Q CA -2.137 53.536 55.803 -0.218 0.000 0.848 251 Q CB 0.969 29.552 28.738 -0.258 0.000 1.185 251 Q HN 0.182 nan 8.270 nan 0.000 0.482 252 P HA -0.045 nan 4.420 nan 0.000 0.267 252 P C -0.507 176.699 177.300 -0.156 0.000 1.205 252 P CA 0.192 63.145 63.100 -0.245 0.000 0.765 252 P CB 0.536 31.934 31.700 -0.503 0.000 0.828 253 K N 2.515 122.870 120.400 -0.076 0.000 3.160 253 K HA -0.215 4.103 4.320 -0.003 0.000 0.280 253 K C 0.945 177.525 176.600 -0.035 0.000 1.154 253 K CA 0.695 56.962 56.287 -0.034 0.000 0.822 253 K CB -2.312 30.185 32.500 -0.004 0.000 1.239 253 K HN 0.967 nan 8.250 nan 0.000 0.489 254 G N 0.366 109.127 108.800 -0.065 0.000 2.168 254 G HA2 -0.350 3.608 3.960 -0.003 0.000 0.257 254 G HA3 -0.350 3.608 3.960 -0.003 0.000 0.257 254 G C -0.170 174.667 174.900 -0.105 0.000 0.997 254 G CA 0.975 46.026 45.100 -0.082 0.000 0.708 254 G HN 0.471 nan 8.290 nan 0.000 0.520 255 Q N -0.155 119.594 119.800 -0.086 0.000 2.309 255 Q HA 0.477 4.816 4.340 -0.003 0.000 0.264 255 Q C -0.176 175.778 176.000 -0.077 0.000 1.008 255 Q CA -0.934 54.860 55.803 -0.016 0.000 0.853 255 Q CB 1.343 30.159 28.738 0.129 0.000 1.314 255 Q HN 0.480 nan 8.270 nan 0.000 0.448 256 H N 1.567 120.687 119.070 0.083 0.000 2.722 256 H HA 0.012 4.566 4.556 -0.003 0.000 0.328 256 H C -0.396 174.958 175.328 0.044 0.000 1.067 256 H CA 0.625 56.700 56.048 0.046 0.000 1.447 256 H CB 0.701 30.535 29.762 0.121 0.000 1.469 256 H HN 0.720 nan 8.280 nan 0.000 0.544 257 Y N 0.587 120.625 120.300 -0.437 0.000 2.481 257 Y HA 0.385 4.933 4.550 -0.003 0.000 0.247 257 Y C 0.636 176.101 175.900 -0.726 0.000 1.151 257 Y CA 0.085 57.755 58.100 -0.718 0.000 1.238 257 Y CB 1.031 38.440 38.460 -1.751 0.000 1.179 257 Y HN 0.691 nan 8.280 nan 0.000 0.524 258 A N -0.204 122.162 122.820 -0.756 0.000 2.612 258 A HA 0.478 4.796 4.320 -0.003 0.000 0.293 258 A C -1.469 175.512 177.584 -1.005 0.000 1.075 258 A CA -0.874 50.684 52.037 -0.798 0.000 0.680 258 A CB 0.677 19.575 19.000 -0.170 0.000 1.279 258 A HN 0.005 nan 8.150 nan 0.000 0.411 259 N N 1.134 119.378 118.700 -0.760 0.000 2.521 259 N HA 0.491 5.229 4.740 -0.003 0.000 0.236 259 N C -0.188 175.261 175.510 -0.102 0.000 1.067 259 N CA -0.096 52.759 53.050 -0.325 0.000 0.939 259 N CB -0.396 38.060 38.487 -0.052 0.000 1.201 259 N HN 0.683 nan 8.380 nan 0.000 0.511 260 I N -1.678 118.830 120.570 -0.104 0.000 3.869 260 I HA 0.674 4.842 4.170 -0.003 0.000 0.260 260 I C -0.586 175.625 176.117 0.158 0.000 1.160 260 I CA -1.168 60.126 61.300 -0.010 0.000 1.248 260 I CB 1.099 38.948 38.000 -0.251 0.000 1.393 260 I HN 0.173 nan 8.210 nan 0.000 0.473 261 W N 1.999 123.324 121.300 0.041 0.000 2.417 261 W HA 0.516 5.174 4.660 -0.002 0.000 0.317 261 W C -1.524 175.122 176.519 0.212 0.000 1.121 261 W CA -0.173 57.270 57.345 0.164 0.000 1.208 261 W CB 1.817 31.428 29.460 0.252 0.000 1.253 261 W HN 0.561 nan 8.180 nan 0.000 0.533 262 Q N 2.859 122.709 119.800 0.084 0.000 2.342 262 Q HA 0.727 5.066 4.340 -0.003 0.000 0.267 262 Q C 0.222 176.265 176.000 0.073 0.000 1.038 262 Q CA 0.093 56.019 55.803 0.205 0.000 0.832 262 Q CB 2.086 30.862 28.738 0.063 0.000 1.323 262 Q HN 0.813 nan 8.270 nan 0.000 0.448 263 G N 0.967 109.919 108.800 0.254 0.000 2.352 263 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.324 263 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.324 263 G C -1.316 173.723 174.900 0.232 0.000 1.249 263 G CA -0.927 44.285 45.100 0.187 0.000 1.053 263 G HN 0.607 nan 8.290 nan 0.000 0.492 264 E N -0.008 120.330 120.200 0.231 0.000 2.001 264 E HA 0.496 4.844 4.350 -0.003 0.000 0.279 264 E C -0.497 176.192 176.600 0.148 0.000 1.045 264 E CA -0.703 55.758 56.400 0.103 0.000 0.833 264 E CB 0.240 29.968 29.700 0.047 0.000 1.077 264 E HN 0.469 nan 8.360 nan 0.000 0.397 265 F N 6.843 126.594 119.950 -0.332 0.000 2.484 265 F HA 0.240 4.766 4.527 -0.003 0.000 0.360 265 F C -1.523 173.875 175.800 -0.669 0.000 1.101 265 F CA -1.695 55.767 58.000 -0.897 0.000 1.251 265 F CB 1.080 39.168 39.000 -1.520 0.000 1.132 265 F HN 0.431 nan 8.300 nan 0.000 0.570 266 P HA 0.024 nan 4.420 nan 0.000 0.268 266 P C 0.965 178.030 177.300 -0.393 0.000 1.329 266 P CA 0.458 62.548 63.100 -1.683 0.000 0.899 266 P CB 0.060 30.643 31.700 -1.862 0.000 1.378 267 V N -2.019 117.789 119.914 -0.176 0.000 2.407 267 V HA 0.079 4.197 4.120 -0.003 0.000 0.245 267 V C 0.956 177.113 176.094 0.105 0.000 1.041 267 V CA 1.715 63.997 62.300 -0.030 0.000 1.040 267 V CB -1.847 29.948 31.823 -0.046 0.000 0.671 267 V HN 0.297 nan 8.190 nan 0.000 0.455 268 T N -0.028 114.667 114.554 0.235 0.000 2.949 268 T HA 0.463 4.811 4.350 -0.003 0.000 0.300 268 T C -0.926 173.829 174.700 0.092 0.000 0.988 268 T CA -0.429 61.750 62.100 0.132 0.000 0.993 268 T CB 1.376 70.280 68.868 0.061 0.000 0.984 268 T HN 0.300 nan 8.240 nan 0.000 0.442 269 N N 2.639 121.130 118.700 -0.349 0.000 2.501 269 N HA 0.231 4.970 4.740 -0.003 0.000 0.245 269 N C 1.379 176.620 175.510 -0.449 0.000 0.974 269 N CA -0.326 52.150 53.050 -0.957 0.000 0.941 269 N CB 1.819 39.384 38.487 -1.536 0.000 1.122 269 N HN 0.864 nan 8.380 nan 0.000 0.507 270 T N 0.262 114.621 114.554 -0.325 0.000 3.035 270 T HA 0.061 4.409 4.350 -0.003 0.000 0.268 270 T C 1.291 175.883 174.700 -0.179 0.000 1.109 270 T CA 0.698 62.690 62.100 -0.179 0.000 1.119 270 T CB -0.494 68.315 68.868 -0.098 0.000 0.900 270 T HN 0.654 nan 8.240 nan 0.000 0.503 271 G N 1.573 110.236 108.800 -0.229 0.000 2.225 271 G HA2 -0.347 3.612 3.960 -0.003 0.000 0.267 271 G HA3 -0.347 3.612 3.960 -0.003 0.000 0.267 271 G C 0.463 175.255 174.900 -0.179 0.000 1.024 271 G CA 0.685 45.672 45.100 -0.188 0.000 0.784 271 G HN 0.660 nan 8.290 nan 0.000 0.507 272 E N 0.363 120.462 120.200 -0.169 0.000 2.118 272 E HA -0.220 4.129 4.350 -0.003 0.000 0.195 272 E C 1.998 178.431 176.600 -0.279 0.000 0.992 272 E CA 1.666 57.975 56.400 -0.152 0.000 0.804 272 E CB -0.096 29.565 29.700 -0.065 0.000 0.741 272 E HN 0.655 nan 8.360 nan 0.000 0.458 273 D N -1.623 118.518 120.400 -0.431 0.000 2.349 273 D HA 0.032 4.670 4.640 -0.003 0.000 0.224 273 D C 1.221 177.501 176.300 -0.034 0.000 1.029 273 D CA 0.890 54.617 54.000 -0.455 0.000 0.879 273 D CB 0.344 40.857 40.800 -0.478 0.000 0.906 273 D HN 0.338 nan 8.370 nan 0.000 0.528 274 G N -1.137 107.527 108.800 -0.227 0.000 2.195 274 G HA2 -0.161 3.797 3.960 -0.003 0.000 0.224 274 G HA3 -0.161 3.797 3.960 -0.003 0.000 0.224 274 G C -0.126 174.117 174.900 -1.096 0.000 0.990 274 G CA -0.138 44.604 45.100 -0.597 0.000 0.639 274 G HN 0.276 nan 8.290 nan 0.000 0.514 275 F N 0.134 120.078 119.950 -0.010 0.000 2.607 275 F HA 0.543 5.069 4.527 -0.002 0.000 0.322 275 F C 0.871 176.641 175.800 -0.050 0.000 1.176 275 F CA -0.787 57.209 58.000 -0.007 0.000 0.977 275 F CB 1.617 40.645 39.000 0.047 0.000 1.242 275 F HN -0.038 nan 8.300 nan 0.000 0.465 276 Q N 1.719 121.558 119.800 0.066 0.000 2.089 276 Q HA 0.148 4.486 4.340 -0.003 0.000 0.195 276 Q C 1.507 177.500 176.000 -0.012 0.000 0.963 276 Q CA 1.072 56.863 55.803 -0.019 0.000 0.834 276 Q CB 0.179 28.883 28.738 -0.056 0.000 0.906 276 Q HN 0.924 nan 8.270 nan 0.000 0.452 277 G N 0.264 109.008 108.800 -0.093 0.000 2.714 277 G HA2 0.202 4.161 3.960 -0.003 0.000 0.197 277 G HA3 0.202 4.161 3.960 -0.003 0.000 0.197 277 G C -0.104 174.475 174.900 -0.535 0.000 1.449 277 G CA 0.067 44.865 45.100 -0.503 0.000 1.065 277 G HN 0.296 nan 8.290 nan 0.000 0.575 278 T N -2.004 112.294 114.554 -0.427 0.000 2.813 278 T HA 0.552 4.900 4.350 -0.003 0.000 0.297 278 T C 0.174 174.775 174.700 -0.165 0.000 1.036 278 T CA 0.226 62.238 62.100 -0.146 0.000 1.044 278 T CB 1.222 70.124 68.868 0.057 0.000 0.993 278 T HN 1.048 nan 8.240 nan 0.000 0.535 279 A N 1.753 124.242 122.820 -0.552 0.000 2.322 279 A HA 0.789 5.107 4.320 -0.003 0.000 0.327 279 A C -2.730 174.130 177.584 -1.206 0.000 1.134 279 A CA -2.521 48.781 52.037 -1.225 0.000 0.831 279 A CB 0.386 18.476 19.000 -1.517 0.000 1.288 279 A HN 0.677 nan 8.150 nan 0.000 0.472 280 P HA 0.030 nan 4.420 nan 0.000 0.266 280 P C 1.311 178.321 177.300 -0.483 0.000 1.186 280 P CA 0.360 63.057 63.100 -0.671 0.000 0.767 280 P CB 0.351 31.833 31.700 -0.363 0.000 0.820 281 V N -0.036 119.613 119.914 -0.441 0.000 2.720 281 V HA -0.192 3.926 4.120 -0.003 0.000 0.256 281 V C 1.036 176.956 176.094 -0.290 0.000 1.082 281 V CA 2.180 64.271 62.300 -0.349 0.000 1.101 281 V CB -1.352 30.225 31.823 -0.410 0.000 0.693 281 V HN 0.515 nan 8.190 nan 0.000 0.479 282 D N 0.726 120.832 120.400 -0.490 0.000 2.358 282 D HA 0.399 5.037 4.640 -0.003 0.000 0.224 282 D C 0.719 176.914 176.300 -0.176 0.000 1.123 282 D CA 0.371 54.111 54.000 -0.434 0.000 0.833 282 D CB -0.053 40.406 40.800 -0.569 0.000 0.946 282 D HN 0.697 nan 8.370 nan 0.000 0.505 283 A N 0.087 122.834 122.820 -0.122 0.000 2.332 283 A HA 0.562 4.880 4.320 -0.003 0.000 0.258 283 A C -0.095 177.553 177.584 0.107 0.000 1.087 283 A CA -0.350 51.591 52.037 -0.160 0.000 0.802 283 A CB -0.075 18.675 19.000 -0.417 0.000 1.042 283 A HN 0.147 nan 8.150 nan 0.000 0.489 284 F N -2.445 117.521 119.950 0.027 0.000 2.183 284 F HA -0.123 4.402 4.527 -0.003 0.000 0.318 284 F C -2.395 173.360 175.800 -0.075 0.000 1.271 284 F CA 0.432 58.395 58.000 -0.061 0.000 0.912 284 F CB -1.421 37.525 39.000 -0.090 0.000 4.135 284 F HN 0.480 nan 8.300 nan 0.000 0.137 285 P HA 0.236 nan 4.420 nan 0.000 0.272 285 P C -2.421 174.684 177.300 -0.325 0.000 1.223 285 P CA -0.897 62.043 63.100 -0.267 0.000 0.784 285 P CB 0.267 31.609 31.700 -0.597 0.000 0.923 286 P HA 0.077 nan 4.420 nan 0.000 0.274 286 P C -0.375 176.760 177.300 -0.275 0.000 1.237 286 P CA -0.168 62.487 63.100 -0.742 0.000 0.793 286 P CB 0.447 31.663 31.700 -0.807 0.000 0.977 287 N N 0.118 118.698 118.700 -0.199 0.000 2.328 287 N HA 0.054 4.792 4.740 -0.003 0.000 0.277 287 N C 1.545 176.968 175.510 -0.145 0.000 1.286 287 N CA 0.139 53.135 53.050 -0.091 0.000 0.949 287 N CB -1.168 37.258 38.487 -0.101 0.000 1.136 287 N HN 0.437 nan 8.380 nan 0.000 0.550 288 G N -1.818 106.862 108.800 -0.200 0.000 2.509 288 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.218 288 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.218 288 G C 0.327 175.148 174.900 -0.132 0.000 1.124 288 G CA 0.580 45.558 45.100 -0.204 0.000 0.776 288 G HN 0.560 nan 8.290 nan 0.000 0.547 289 Y N -0.184 120.009 120.300 -0.178 0.000 2.457 289 Y HA 0.359 4.908 4.550 -0.003 0.000 0.263 289 Y C 1.967 177.750 175.900 -0.195 0.000 1.164 289 Y CA -0.894 57.081 58.100 -0.209 0.000 1.274 289 Y CB 0.103 38.389 38.460 -0.289 0.000 1.097 289 Y HN 0.250 nan 8.280 nan 0.000 0.523 290 G N 0.406 109.169 108.800 -0.062 0.000 2.130 290 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.216 290 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.216 290 G C -0.236 174.551 174.900 -0.188 0.000 0.999 290 G CA -0.223 44.805 45.100 -0.121 0.000 0.686 290 G HN 0.209 nan 8.290 nan 0.000 0.515 291 L N 0.081 121.170 121.223 -0.223 0.000 2.307 291 L HA 0.640 4.978 4.340 -0.003 0.000 0.282 291 L C 0.042 176.744 176.870 -0.280 0.000 1.051 291 L CA -1.214 53.515 54.840 -0.185 0.000 0.804 291 L CB 0.968 42.935 42.059 -0.152 0.000 1.197 291 L HN 0.085 nan 8.230 nan 0.000 0.431 292 Y N 2.221 122.481 120.300 -0.066 0.000 2.341 292 Y HA 0.270 4.818 4.550 -0.003 0.000 0.337 292 Y C 0.713 176.650 175.900 0.063 0.000 1.014 292 Y CA -0.854 57.268 58.100 0.038 0.000 1.111 292 Y CB 1.152 39.691 38.460 0.133 0.000 1.194 292 Y HN 0.609 nan 8.280 nan 0.000 0.462 293 N N 1.849 120.666 118.700 0.195 0.000 2.725 293 N HA -0.264 4.474 4.740 -0.003 0.000 0.249 293 N C 0.877 176.473 175.510 0.144 0.000 1.103 293 N CA 0.916 54.059 53.050 0.155 0.000 0.707 293 N CB -0.990 37.586 38.487 0.149 0.000 1.043 293 N HN 0.795 nan 8.380 nan 0.000 0.553 294 I N -0.033 120.602 120.570 0.109 0.000 2.353 294 I HA -0.113 4.055 4.170 -0.003 0.000 0.248 294 I C 1.046 177.300 176.117 0.229 0.000 1.119 294 I CA 0.800 62.150 61.300 0.083 0.000 1.417 294 I CB 0.339 38.229 38.000 -0.183 0.000 1.078 294 I HN 0.179 nan 8.210 nan 0.000 0.421 295 V N -0.218 119.808 119.914 0.188 0.000 2.612 295 V HA 0.860 4.978 4.120 -0.003 0.000 0.301 295 V C 0.466 176.624 176.094 0.108 0.000 1.046 295 V CA -0.218 62.196 62.300 0.191 0.000 0.946 295 V CB 0.338 32.289 31.823 0.215 0.000 1.003 295 V HN 0.618 nan 8.190 nan 0.000 0.459 296 G N 3.117 111.926 108.800 0.016 0.000 2.750 296 G HA2 -0.054 3.904 3.960 -0.003 0.000 0.228 296 G HA3 -0.054 3.904 3.960 -0.003 0.000 0.228 296 G C 0.121 175.021 174.900 0.000 0.000 1.367 296 G CA 1.084 46.160 45.100 -0.040 0.000 0.871 296 G HN 2.236 nan 8.290 nan 0.000 0.560 297 N N -2.129 116.600 118.700 0.048 0.000 2.639 297 N HA -0.041 4.698 4.740 -0.003 0.000 0.188 297 N C 0.719 176.354 175.510 0.210 0.000 0.541 297 N CA 3.679 56.809 53.050 0.133 0.000 1.646 297 N CB -1.488 37.032 38.487 0.055 0.000 1.456 297 N HN 2.471 nan 8.380 nan 0.000 0.391 298 A N -0.914 121.998 122.820 0.155 0.000 2.312 298 A HA 0.554 4.872 4.320 -0.003 0.000 0.326 298 A C -0.456 177.201 177.584 0.122 0.000 1.172 298 A CA -0.239 51.904 52.037 0.176 0.000 0.821 298 A CB 0.089 19.197 19.000 0.180 0.000 1.166 298 A HN 0.409 nan 8.150 nan 0.000 0.493 299 W N 0.810 122.119 121.300 0.015 0.000 2.226 299 W HA 0.272 4.930 4.660 -0.003 0.000 0.352 299 W C 0.504 176.988 176.519 -0.059 0.000 1.277 299 W CA 0.902 58.205 57.345 -0.069 0.000 1.305 299 W CB 0.462 29.799 29.460 -0.204 0.000 1.193 299 W HN 0.592 nan 8.180 nan 0.000 0.596 300 E N 1.542 121.885 120.200 0.238 0.000 2.241 300 E HA 0.131 4.479 4.350 -0.003 0.000 0.263 300 E C -1.304 175.362 176.600 0.109 0.000 0.882 300 E CA -0.890 55.633 56.400 0.205 0.000 0.769 300 E CB 0.903 30.828 29.700 0.375 0.000 1.185 300 E HN 0.312 nan 8.360 nan 0.000 0.415 301 W N 2.422 123.848 121.300 0.210 0.000 2.193 301 W HA 0.078 4.737 4.660 -0.003 0.000 0.338 301 W C 1.097 177.704 176.519 0.146 0.000 1.310 301 W CA 0.151 57.596 57.345 0.167 0.000 1.243 301 W CB 0.783 30.333 29.460 0.151 0.000 1.165 301 W HN 0.409 nan 8.180 nan 0.000 0.566 302 T N -1.978 112.859 114.554 0.472 0.000 2.910 302 T HA 0.319 4.667 4.350 -0.003 0.000 0.287 302 T C 0.972 175.944 174.700 0.453 0.000 1.050 302 T CA -0.298 62.015 62.100 0.355 0.000 1.011 302 T CB 1.365 70.372 68.868 0.231 0.000 1.195 302 T HN 0.400 nan 8.240 nan 0.000 0.540 303 S N -0.671 115.226 115.700 0.328 0.000 2.489 303 S HA 0.070 4.538 4.470 -0.003 0.000 0.228 303 S C 0.085 174.816 174.600 0.218 0.000 0.995 303 S CA 0.019 58.436 58.200 0.362 0.000 0.934 303 S CB -0.685 62.629 63.200 0.189 0.000 0.771 303 S HN 0.762 nan 8.310 nan 0.000 0.522 304 D N 1.460 121.957 120.400 0.161 0.000 2.382 304 D HA 0.293 4.931 4.640 -0.003 0.000 0.245 304 D C -0.455 175.865 176.300 0.032 0.000 1.120 304 D CA -0.200 53.855 54.000 0.091 0.000 0.890 304 D CB 0.248 41.139 40.800 0.153 0.000 1.201 304 D HN 0.432 nan 8.370 nan 0.000 0.433 305 W N 1.768 123.093 121.300 0.042 0.000 2.170 305 W HA 0.074 4.732 4.660 -0.003 0.000 0.342 305 W C 0.698 177.291 176.519 0.124 0.000 1.294 305 W CA -0.926 56.435 57.345 0.027 0.000 1.246 305 W CB 0.438 29.898 29.460 -0.001 0.000 1.156 305 W HN 0.284 nan 8.180 nan 0.000 0.572 306 W N 4.277 125.740 121.300 0.271 0.000 2.287 306 W HA 0.421 5.079 4.660 -0.003 0.000 0.313 306 W C -0.842 175.735 176.519 0.097 0.000 1.267 306 W CA -0.065 57.365 57.345 0.142 0.000 1.201 306 W CB 1.442 30.951 29.460 0.082 0.000 1.196 306 W HN 0.238 nan 8.180 nan 0.000 0.536 307 T N 3.946 118.186 114.554 -0.522 0.000 2.868 307 T HA 0.329 4.677 4.350 -0.003 0.000 0.306 307 T C 0.171 174.263 174.700 -1.013 0.000 1.224 307 T CA -0.370 61.384 62.100 -0.577 0.000 1.012 307 T CB 1.307 70.041 68.868 -0.223 0.000 1.221 307 T HN 0.518 nan 8.240 nan 0.000 0.499 308 V N 0.553 119.922 119.914 -0.908 0.000 3.578 308 V HA 0.516 4.634 4.120 -0.003 0.000 0.290 308 V C 0.143 175.554 176.094 -1.138 0.000 1.376 308 V CA 0.077 61.788 62.300 -0.981 0.000 1.083 308 V CB -0.581 30.851 31.823 -0.651 0.000 0.911 308 V HN 0.778 nan 8.190 nan 0.000 0.433 309 H N 2.743 121.403 119.070 -0.683 0.000 2.641 309 H HA 0.600 5.154 4.556 -0.003 0.000 0.295 309 H C -0.720 174.311 175.328 -0.496 0.000 1.070 309 H CA -0.235 55.516 56.048 -0.494 0.000 1.257 309 H CB 0.390 30.000 29.762 -0.253 0.000 1.393 309 H HN 0.523 nan 8.280 nan 0.000 0.464 310 H N 0.817 119.872 119.070 -0.025 0.000 2.572 310 H HA 0.211 4.765 4.556 -0.003 0.000 0.359 310 H C 0.405 175.715 175.328 -0.030 0.000 1.134 310 H CA -0.681 55.339 56.048 -0.046 0.000 1.187 310 H CB 1.927 31.638 29.762 -0.084 0.000 1.597 310 H HN 0.544 nan 8.280 nan 0.000 0.524 311 S N 0.401 116.154 115.700 0.089 0.000 2.652 311 S HA 0.169 4.637 4.470 -0.003 0.000 0.270 311 S C 1.239 175.848 174.600 0.015 0.000 1.243 311 S CA -0.269 57.951 58.200 0.034 0.000 0.999 311 S CB 1.141 64.347 63.200 0.010 0.000 0.973 311 S HN 0.505 nan 8.310 nan 0.000 0.544 312 V N -0.923 118.989 119.914 -0.004 0.000 3.623 312 V HA 0.202 4.320 4.120 -0.003 0.000 0.271 312 V C 0.799 176.873 176.094 -0.035 0.000 1.248 312 V CA 0.326 62.612 62.300 -0.024 0.000 1.156 312 V CB -1.794 30.016 31.823 -0.022 0.000 0.870 312 V HN 0.938 nan 8.190 nan 0.000 0.453 313 E N 1.170 121.354 120.200 -0.028 0.000 2.392 313 E HA 0.113 4.461 4.350 -0.003 0.000 0.264 313 E C -0.563 176.009 176.600 -0.046 0.000 1.024 313 E CA -0.402 55.979 56.400 -0.031 0.000 0.903 313 E CB 0.501 30.188 29.700 -0.022 0.000 0.963 313 E HN 0.668 nan 8.360 nan 0.000 0.432 314 E N 2.145 122.316 120.200 -0.048 0.000 2.384 314 E HA 0.089 4.438 4.350 -0.003 0.000 0.266 314 E C -0.227 176.343 176.600 -0.051 0.000 1.012 314 E CA 0.282 56.646 56.400 -0.059 0.000 0.901 314 E CB 0.925 30.594 29.700 -0.051 0.000 0.967 314 E HN 0.690 nan 8.360 nan 0.000 0.435 315 T N -0.032 114.484 114.554 -0.062 0.000 2.901 315 T HA 0.565 4.913 4.350 -0.003 0.000 0.293 315 T C -1.000 173.674 174.700 -0.043 0.000 1.084 315 T CA -1.026 61.047 62.100 -0.045 0.000 1.008 315 T CB 1.251 70.095 68.868 -0.041 0.000 1.170 315 T HN 0.210 nan 8.240 nan 0.000 0.509 316 L N 2.253 123.459 121.223 -0.028 0.000 2.349 316 L HA 0.559 4.898 4.340 -0.003 0.000 0.278 316 L C -0.152 176.707 176.870 -0.018 0.000 0.996 316 L CA 0.078 54.904 54.840 -0.024 0.000 0.825 316 L CB 0.615 42.663 42.059 -0.019 0.000 1.243 316 L HN 0.846 nan 8.230 nan 0.000 0.412 317 N N 3.422 122.109 118.700 -0.022 0.000 2.714 317 N HA -0.147 4.591 4.740 -0.003 0.000 0.252 317 N C -2.299 173.205 175.510 -0.009 0.000 1.014 317 N CA 0.790 53.825 53.050 -0.026 0.000 0.735 317 N CB -1.227 37.240 38.487 -0.034 0.000 0.924 317 N HN 0.548 nan 8.380 nan 0.000 0.540 318 P HA 0.044 nan 4.420 nan 0.000 0.269 318 P C 0.399 177.718 177.300 0.032 0.000 1.209 318 P CA 0.177 63.286 63.100 0.015 0.000 0.776 318 P CB 0.855 32.560 31.700 0.009 0.000 0.876 319 K N 1.104 121.531 120.400 0.044 0.000 2.358 319 K HA 0.304 4.622 4.320 -0.003 0.000 0.200 319 K C 0.958 177.612 176.600 0.089 0.000 1.030 319 K CA 0.252 56.576 56.287 0.062 0.000 1.097 319 K CB 0.294 32.829 32.500 0.059 0.000 0.862 319 K HN 0.865 nan 8.250 nan 0.000 0.534 320 G N 2.841 111.694 108.800 0.088 0.000 2.728 320 G HA2 -0.189 3.769 3.960 -0.003 0.000 0.294 320 G HA3 -0.189 3.769 3.960 -0.003 0.000 0.294 320 G C -2.778 172.203 174.900 0.134 0.000 1.342 320 G CA -1.094 44.075 45.100 0.114 0.000 0.866 320 G HN 0.006 nan 8.290 nan 0.000 0.534 321 P HA 0.295 nan 4.420 nan 0.000 0.274 321 P C -1.706 175.717 177.300 0.205 0.000 1.231 321 P CA -1.086 62.095 63.100 0.134 0.000 0.790 321 P CB 0.706 32.460 31.700 0.089 0.000 0.951 322 P HA -0.055 nan 4.420 nan 0.000 0.226 322 P C 0.197 177.555 177.300 0.097 0.000 1.153 322 P CA 0.938 64.125 63.100 0.146 0.000 0.777 322 P CB 0.286 32.025 31.700 0.065 0.000 0.794 323 S N -2.281 113.320 115.700 -0.165 0.000 2.651 323 S HA 0.819 5.287 4.470 -0.003 0.000 0.279 323 S C -0.260 173.755 174.600 -0.975 0.000 1.148 323 S CA -0.181 57.599 58.200 -0.700 0.000 0.837 323 S CB 2.163 65.115 63.200 -0.412 0.000 1.138 323 S HN 0.327 nan 8.310 nan 0.000 0.478 324 G N 0.098 108.001 108.800 -1.495 0.000 2.321 324 G HA2 0.433 4.392 3.960 -0.003 0.000 0.296 324 G HA3 0.433 4.392 3.960 -0.003 0.000 0.296 324 G C -0.671 173.646 174.900 -0.971 0.000 1.287 324 G CA -0.200 44.383 45.100 -0.862 0.000 0.846 324 G HN 0.937 nan 8.290 nan 0.000 0.508 325 K N -1.415 118.799 120.400 -0.310 0.000 2.474 325 K HA 0.331 4.649 4.320 -0.003 0.000 0.204 325 K C -0.678 176.021 176.600 0.165 0.000 1.220 325 K CA -0.020 56.198 56.287 -0.115 0.000 0.966 325 K CB 1.018 33.470 32.500 -0.079 0.000 1.049 325 K HN 0.273 nan 8.250 nan 0.000 0.554 326 D N 1.356 121.906 120.400 0.251 0.000 2.457 326 D HA 0.313 4.952 4.640 -0.003 0.000 0.240 326 D C -0.563 175.919 176.300 0.304 0.000 1.041 326 D CA -0.535 53.583 54.000 0.196 0.000 0.861 326 D CB 1.872 42.664 40.800 -0.014 0.000 1.394 326 D HN -0.034 nan 8.370 nan 0.000 0.473 327 R N 0.377 120.931 120.500 0.090 0.000 2.500 327 R HA 0.448 4.787 4.340 -0.003 0.000 0.277 327 R C -0.381 176.079 176.300 0.267 0.000 1.026 327 R CA -0.832 55.277 56.100 0.015 0.000 1.058 327 R CB 1.149 31.139 30.300 -0.517 0.000 1.078 327 R HN 0.186 nan 8.270 nan 0.000 0.509 328 V N 3.307 123.407 119.914 0.310 0.000 2.555 328 V HA 0.130 4.248 4.120 -0.003 0.000 0.286 328 V C 0.644 176.875 176.094 0.228 0.000 1.044 328 V CA -0.099 62.395 62.300 0.323 0.000 1.026 328 V CB 0.547 32.568 31.823 0.330 0.000 0.981 328 V HN 0.663 nan 8.190 nan 0.000 0.480 329 K N 4.722 125.126 120.400 0.005 0.000 2.281 329 K HA 0.804 5.122 4.320 -0.003 0.000 0.242 329 K C -1.121 175.467 176.600 -0.020 0.000 0.971 329 K CA -1.195 55.016 56.287 -0.127 0.000 0.834 329 K CB 2.404 34.592 32.500 -0.519 0.000 1.181 329 K HN 0.313 nan 8.250 nan 0.000 0.435 330 K N -0.024 120.330 120.400 -0.076 0.000 2.482 330 K HA 0.438 4.756 4.320 -0.003 0.000 0.257 330 K C 0.160 176.555 176.600 -0.342 0.000 0.969 330 K CA -0.349 55.715 56.287 -0.373 0.000 0.842 330 K CB 1.733 33.280 32.500 -1.588 0.000 1.359 330 K HN 0.976 nan 8.250 nan 0.000 0.441 331 G N 0.111 108.702 108.800 -0.350 0.000 2.254 331 G HA2 -0.143 3.815 3.960 -0.003 0.000 0.225 331 G HA3 -0.143 3.815 3.960 -0.003 0.000 0.225 331 G C 0.538 175.171 174.900 -0.445 0.000 1.003 331 G CA 0.319 45.370 45.100 -0.081 0.000 0.622 331 G HN 1.345 nan 8.290 nan 0.000 0.507 332 G N -1.037 106.919 108.800 -1.406 0.000 2.796 332 G HA2 0.393 4.351 3.960 -0.003 0.000 0.226 332 G HA3 0.393 4.351 3.960 -0.003 0.000 0.226 332 G C 0.167 174.456 174.900 -1.019 0.000 1.381 332 G CA 1.077 45.247 45.100 -1.551 0.000 0.867 332 G HN 2.532 nan 8.290 nan 0.000 0.552 333 S N -1.883 113.432 115.700 -0.642 0.000 2.720 333 S HA 0.676 5.144 4.470 -0.003 0.000 0.287 333 S C 0.871 175.409 174.600 -0.104 0.000 1.168 333 S CA 0.348 58.360 58.200 -0.314 0.000 0.832 333 S CB 0.974 64.003 63.200 -0.284 0.000 1.166 333 S HN 2.175 nan 8.310 nan 0.000 0.493 334 Y N 0.442 120.775 120.300 0.056 0.000 2.446 334 Y HA 0.150 4.698 4.550 -0.003 0.000 0.287 334 Y C 0.939 176.992 175.900 0.256 0.000 1.159 334 Y CA 0.217 58.393 58.100 0.125 0.000 1.297 334 Y CB -0.565 37.986 38.460 0.152 0.000 0.974 334 Y HN 0.329 nan 8.280 nan 0.000 0.557 338 R N 1.342 121.726 120.500 -0.195 0.000 2.127 338 R HA -0.131 4.207 4.340 -0.003 0.000 0.238 338 R C 1.899 178.229 176.300 0.050 0.000 1.134 338 R CA 2.423 58.445 56.100 -0.129 0.000 0.975 338 R CB -0.323 29.812 30.300 -0.275 0.000 0.865 338 R HN 0.546 nan 8.270 nan 0.000 0.447 339 S N -1.076 114.863 115.700 0.399 0.000 2.419 339 S HA -0.184 4.284 4.470 -0.003 0.000 0.233 339 S C 1.565 176.314 174.600 0.248 0.000 1.016 339 S CA 1.103 59.490 58.200 0.312 0.000 0.974 339 S CB -0.430 62.963 63.200 0.323 0.000 0.786 339 S HN 0.708 nan 8.310 nan 0.000 0.492 340 Y N -2.755 117.557 120.300 0.020 0.000 2.666 340 Y HA 0.577 5.125 4.550 -0.003 0.000 0.260 340 Y C 1.382 177.270 175.900 -0.020 0.000 1.089 340 Y CA -0.480 57.607 58.100 -0.021 0.000 1.246 340 Y CB -0.101 38.295 38.460 -0.108 0.000 1.353 340 Y HN 0.376 nan 8.280 nan 0.000 0.558 341 C N -1.221 117.707 119.300 -0.620 0.000 3.115 341 C HA 0.280 4.738 4.460 -0.003 0.000 0.281 341 C C 0.489 175.372 174.990 -0.179 0.000 2.312 341 C CA 0.703 59.345 59.018 -0.626 0.000 1.650 341 C CB -0.596 26.377 27.740 -1.278 0.000 1.514 341 C HN 0.551 nan 8.230 nan 0.000 0.707 342 Y N 2.442 122.544 120.300 -0.331 0.000 3.389 342 Y HA -0.173 4.375 4.550 -0.003 0.000 0.213 342 Y C 0.634 176.242 175.900 -0.487 0.000 1.272 342 Y CA 1.282 59.102 58.100 -0.466 0.000 1.444 342 Y CB -1.761 36.523 38.460 -0.294 0.000 1.445 342 Y HN 0.658 nan 8.280 nan 0.000 0.583 343 R N -0.062 120.244 120.500 -0.323 0.000 2.509 343 R HA 0.156 4.494 4.340 -0.003 0.000 0.300 343 R C 0.599 176.720 176.300 -0.299 0.000 0.985 343 R CA 0.510 56.447 56.100 -0.272 0.000 1.092 343 R CB -0.038 30.237 30.300 -0.041 0.000 1.237 343 R HN 0.482 nan 8.270 nan 0.000 0.546 344 Y N -0.592 119.641 120.300 -0.112 0.000 2.627 344 Y HA 0.389 4.938 4.550 -0.003 0.000 0.339 344 Y C -0.179 175.774 175.900 0.088 0.000 1.137 344 Y CA -0.937 57.134 58.100 -0.049 0.000 1.361 344 Y CB -0.267 38.185 38.460 -0.013 0.000 1.180 344 Y HN -0.283 nan 8.280 nan 0.000 0.512 345 R N -0.823 119.600 120.500 -0.128 0.000 2.589 345 R HA 0.336 4.674 4.340 -0.003 0.000 0.293 345 R C 0.265 176.537 176.300 -0.046 0.000 0.963 345 R CA -0.531 55.479 56.100 -0.149 0.000 0.905 345 R CB 1.092 31.116 30.300 -0.460 0.000 1.144 345 R HN 0.381 nan 8.270 nan 0.000 0.459 346 c N 1.345 119.932 118.600 -0.020 0.000 2.413 346 c HA -0.159 4.409 4.570 -0.003 0.000 0.277 346 c C 2.482 176.661 174.090 0.148 0.000 1.265 346 c CA 1.490 57.900 56.329 0.136 0.000 1.752 346 c CB -0.904 41.626 42.510 0.033 0.000 1.998 346 c HN 0.950 nan 8.230 nan 0.000 0.489 347 A N 0.278 123.096 122.820 -0.004 0.000 2.119 347 A HA 0.419 4.737 4.320 -0.003 0.000 0.217 347 A C 1.355 178.929 177.584 -0.016 0.000 1.153 347 A CA 1.041 53.072 52.037 -0.011 0.000 0.692 347 A CB -0.481 18.463 19.000 -0.092 0.000 0.799 347 A HN 0.576 nan 8.150 nan 0.000 0.458 348 A N 0.597 123.388 122.820 -0.048 0.000 2.406 348 A HA 0.543 4.861 4.320 -0.003 0.000 0.243 348 A C 0.562 178.195 177.584 0.082 0.000 1.082 348 A CA 0.081 52.101 52.037 -0.028 0.000 0.786 348 A CB 0.110 19.047 19.000 -0.105 0.000 1.029 348 A HN 0.760 nan 8.150 nan 0.000 0.495 349 R N 0.145 120.748 120.500 0.171 0.000 2.594 349 R HA 0.698 5.037 4.340 -0.003 0.000 0.265 349 R C -1.310 175.197 176.300 0.346 0.000 1.070 349 R CA -0.521 55.748 56.100 0.281 0.000 0.909 349 R CB 1.104 31.571 30.300 0.279 0.000 1.243 349 R HN 0.560 nan 8.270 nan 0.000 0.455 350 S N 0.741 116.535 115.700 0.157 0.000 2.840 350 S HA 0.539 5.007 4.470 -0.003 0.000 0.307 350 S C -1.580 172.677 174.600 -0.571 0.000 1.180 350 S CA -0.793 57.207 58.200 -0.332 0.000 0.846 350 S CB 2.024 64.888 63.200 -0.560 0.000 1.233 350 S HN 0.718 nan 8.310 nan 0.000 0.548 351 Q N 0.666 119.953 119.800 -0.855 0.000 2.511 351 Q HA 0.617 4.955 4.340 -0.003 0.000 0.289 351 Q C -1.878 173.795 176.000 -0.546 0.000 1.021 351 Q CA -0.687 54.705 55.803 -0.685 0.000 0.785 351 Q CB 1.566 29.614 28.738 -1.150 0.000 1.472 351 Q HN 0.765 nan 8.270 nan 0.000 0.411 352 N N -0.523 118.020 118.700 -0.262 0.000 2.710 352 N HA 0.343 5.081 4.740 -0.003 0.000 0.257 352 N C -1.489 174.071 175.510 0.085 0.000 1.327 352 N CA -0.446 52.523 53.050 -0.134 0.000 0.861 352 N CB 2.109 40.515 38.487 -0.135 0.000 1.532 352 N HN 0.807 nan 8.380 nan 0.000 0.499 353 T N -1.152 113.434 114.554 0.055 0.000 2.932 353 T HA 0.133 4.481 4.350 -0.003 0.000 0.312 353 T C -1.733 173.049 174.700 0.137 0.000 1.071 353 T CA -0.868 61.283 62.100 0.084 0.000 1.128 353 T CB 0.793 69.695 68.868 0.056 0.000 0.984 353 T HN 0.291 nan 8.240 nan 0.000 0.549 354 P HA -0.071 nan 4.420 nan 0.000 0.222 354 P C 0.788 178.113 177.300 0.042 0.000 1.147 354 P CA 1.019 64.023 63.100 -0.160 0.000 0.790 354 P CB -0.031 31.468 31.700 -0.335 0.000 0.780 355 D N -1.580 118.913 120.400 0.155 0.000 2.339 355 D HA 0.021 4.659 4.640 -0.003 0.000 0.217 355 D C 0.271 176.758 176.300 0.312 0.000 1.050 355 D CA -0.042 54.124 54.000 0.277 0.000 0.856 355 D CB -0.597 40.422 40.800 0.364 0.000 0.922 355 D HN -0.061 nan 8.370 nan 0.000 0.518 356 S N -0.040 115.836 115.700 0.292 0.000 2.585 356 S HA 0.500 4.968 4.470 -0.003 0.000 0.273 356 S C 0.217 175.062 174.600 0.408 0.000 1.339 356 S CA -0.466 57.914 58.200 0.301 0.000 1.028 356 S CB 0.965 64.306 63.200 0.236 0.000 0.906 356 S HN 0.491 nan 8.310 nan 0.000 0.528 357 S N -0.093 115.815 115.700 0.347 0.000 2.570 357 S HA 0.899 5.368 4.470 -0.003 0.000 0.270 357 S C -0.993 173.799 174.600 0.319 0.000 1.149 357 S CA -0.773 57.646 58.200 0.365 0.000 0.837 357 S CB 1.736 65.192 63.200 0.428 0.000 1.124 357 S HN 1.173 nan 8.310 nan 0.000 0.465 358 A N 0.796 123.742 122.820 0.210 0.000 2.608 358 A HA 0.758 5.076 4.320 -0.003 0.000 0.292 358 A C 0.414 177.914 177.584 -0.140 0.000 1.066 358 A CA -0.192 51.907 52.037 0.104 0.000 0.676 358 A CB 0.696 19.557 19.000 -0.231 0.000 1.277 358 A HN 1.843 nan 8.150 nan 0.000 0.413 359 S N 0.271 116.005 115.700 0.057 0.000 2.603 359 S HA -0.059 4.409 4.470 -0.003 0.000 0.229 359 S C 0.572 175.381 174.600 0.348 0.000 0.972 359 S CA 1.181 59.397 58.200 0.026 0.000 0.935 359 S CB -0.538 62.974 63.200 0.519 0.000 0.769 359 S HN 1.083 nan 8.310 nan 0.000 0.536 360 N N 0.363 119.260 118.700 0.330 0.000 2.241 360 N HA 0.242 4.980 4.740 -0.003 0.000 0.238 360 N C -0.614 175.064 175.510 0.281 0.000 1.244 360 N CA -0.540 52.707 53.050 0.327 0.000 0.880 360 N CB 0.068 38.695 38.487 0.233 0.000 1.179 360 N HN 0.412 nan 8.380 nan 0.000 0.513 361 L N 0.181 121.497 121.223 0.155 0.000 2.376 361 L HA 0.908 5.246 4.340 -0.003 0.000 0.275 361 L C -0.022 176.924 176.870 0.126 0.000 0.987 361 L CA -0.380 54.507 54.840 0.078 0.000 0.828 361 L CB 1.526 43.487 42.059 -0.164 0.000 1.249 361 L HN 0.183 nan 8.230 nan 0.000 0.409 362 G N 3.170 112.076 108.800 0.176 0.000 3.247 362 G HA2 0.771 4.729 3.960 -0.003 0.000 0.199 362 G HA3 0.771 4.729 3.960 -0.003 0.000 0.199 362 G C -1.251 173.933 174.900 0.473 0.000 1.172 362 G CA -0.041 45.231 45.100 0.287 0.000 0.844 362 G HN 0.906 nan 8.290 nan 0.000 0.619 363 F N -1.586 118.461 119.950 0.163 0.000 2.799 363 F HA 0.760 5.285 4.527 -0.003 0.000 0.316 363 F C -1.004 174.903 175.800 0.179 0.000 1.155 363 F CA -1.417 56.714 58.000 0.219 0.000 0.916 363 F CB 1.193 40.356 39.000 0.271 0.000 1.294 363 F HN 0.809 nan 8.300 nan 0.000 0.447 364 R N 1.035 121.714 120.500 0.298 0.000 2.808 364 R HA 0.915 5.253 4.340 -0.003 0.000 0.272 364 R C -1.763 174.763 176.300 0.377 0.000 0.995 364 R CA -0.702 55.507 56.100 0.181 0.000 0.917 364 R CB 1.597 32.011 30.300 0.189 0.000 1.217 364 R HN 0.891 nan 8.270 nan 0.000 0.471 365 c N 0.524 119.312 118.600 0.314 0.000 2.345 365 c HA 0.977 5.545 4.570 -0.003 0.000 0.370 365 c C 0.258 174.511 174.090 0.272 0.000 1.209 365 c CA -0.174 56.348 56.329 0.323 0.000 2.133 365 c CB 1.292 43.995 42.510 0.321 0.000 2.293 365 c HN 0.952 nan 8.230 nan 0.000 0.544 366 A N 0.132 123.111 122.820 0.264 0.000 2.532 366 A HA 1.022 5.340 4.320 -0.003 0.000 0.290 366 A C -1.027 176.713 177.584 0.259 0.000 1.143 366 A CA -0.157 52.069 52.037 0.315 0.000 0.728 366 A CB 1.272 20.520 19.000 0.413 0.000 1.317 366 A HN 1.859 nan 8.150 nan 0.000 0.414 367 A N -0.411 122.606 122.820 0.329 0.000 2.589 367 A HA 0.604 4.922 4.320 -0.003 0.000 0.296 367 A C -0.484 177.301 177.584 0.335 0.000 1.062 367 A CA -0.339 51.845 52.037 0.245 0.000 0.686 367 A CB 0.721 19.807 19.000 0.143 0.000 1.282 367 A HN 0.572 nan 8.150 nan 0.000 0.404 368 D N 0.427 120.962 120.400 0.226 0.000 2.144 368 D HA 0.011 4.649 4.640 -0.003 0.000 0.200 368 D C 0.606 177.085 176.300 0.299 0.000 0.978 368 D CA 1.510 55.649 54.000 0.232 0.000 0.833 368 D CB 0.173 41.050 40.800 0.128 0.000 0.961 368 D HN 0.538 nan 8.370 nan 0.000 0.470 369 R N -0.810 119.820 120.500 0.217 0.000 2.799 369 R HA 0.463 4.801 4.340 -0.003 0.000 0.270 369 R C -0.712 175.517 176.300 -0.118 0.000 1.010 369 R CA -0.908 55.276 56.100 0.140 0.000 0.916 369 R CB 1.662 32.007 30.300 0.075 0.000 1.228 369 R HN -0.112 nan 8.270 nan 0.000 0.469 370 L N 3.524 124.502 121.223 -0.409 0.000 2.513 370 L HA 0.152 4.490 4.340 -0.003 0.000 0.272 370 L C -1.445 175.292 176.870 -0.222 0.000 1.187 370 L CA -1.098 53.462 54.840 -0.466 0.000 0.895 370 L CB -0.197 41.568 42.059 -0.490 0.000 1.147 370 L HN 0.395 nan 8.230 nan 0.000 0.483 371 P HA 0.000 nan 4.420 nan 0.000 0.216 371 P CA 0.000 63.018 63.100 -0.137 0.000 0.800 371 P CB 0.000 31.620 31.700 -0.133 0.000 0.726