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 1y1g_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 XHRSYXYRYR cAARSQNTPD SSASNLGFRc AADRLPTMD 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 0.000 176.700 176.870 -0.284 0.000 1.165 86 L CA 0.000 54.627 54.840 -0.356 0.000 0.813 86 L CB 0.000 41.737 42.059 -0.537 0.000 0.961 87 A N 0.020 122.657 122.820 -0.306 0.000 3.365 87 A HA 0.400 4.718 4.320 -0.003 0.000 0.258 87 A C -0.009 177.625 177.584 0.084 0.000 0.964 87 A CA -0.351 51.645 52.037 -0.067 0.000 0.988 87 A CB -0.481 18.540 19.000 0.035 0.000 1.193 87 A HN 0.917 nan 8.150 nan 0.000 0.508 88 H N 0.517 119.579 119.070 -0.013 0.000 2.547 88 H HA 0.022 4.577 4.556 -0.003 0.000 0.274 88 H C 1.593 177.035 175.328 0.189 0.000 1.024 88 H CA 0.667 56.688 56.048 -0.044 0.000 1.155 88 H CB 0.453 30.064 29.762 -0.251 0.000 1.344 88 H HN 0.625 nan 8.280 nan 0.000 0.598 89 S N 0.180 116.045 115.700 0.275 0.000 2.593 89 S HA 0.025 4.493 4.470 -0.003 0.000 0.236 89 S C 0.590 175.305 174.600 0.192 0.000 0.991 89 S CA -0.856 57.489 58.200 0.241 0.000 0.963 89 S CB -0.000 63.318 63.200 0.197 0.000 0.865 89 S HN 0.353 nan 8.310 nan 0.000 0.488 90 K N 1.465 121.997 120.400 0.220 0.000 2.355 90 K HA 0.374 4.692 4.320 -0.003 0.000 0.270 90 K C -0.299 176.345 176.600 0.074 0.000 1.003 90 K CA -0.215 56.148 56.287 0.127 0.000 0.957 90 K CB 0.392 32.974 32.500 0.138 0.000 0.939 90 K HN 0.214 nan 8.250 nan 0.000 0.482 91 M N 2.456 122.081 119.600 0.042 0.000 2.644 91 M HA 0.336 4.815 4.480 -0.003 0.000 0.316 91 M C -0.546 175.788 176.300 0.058 0.000 1.200 91 M CA -1.394 53.934 55.300 0.047 0.000 0.944 91 M CB 2.139 34.781 32.600 0.070 0.000 1.691 91 M HN 0.629 nan 8.290 nan 0.000 0.471 92 V N -0.656 119.279 119.914 0.035 0.000 2.715 92 V HA 0.722 4.840 4.120 -0.003 0.000 0.310 92 V C -2.801 173.241 176.094 -0.086 0.000 1.054 92 V CA -2.276 60.018 62.300 -0.009 0.000 0.928 92 V CB 1.414 33.184 31.823 -0.089 0.000 1.007 92 V HN 0.649 nan 8.190 nan 0.000 0.437 93 P HA 0.365 nan 4.420 nan 0.000 0.282 93 P C -0.717 176.209 177.300 -0.624 0.000 1.274 93 P CA -0.038 62.722 63.100 -0.567 0.000 0.770 93 P CB 0.740 32.200 31.700 -0.399 0.000 0.867 94 I N 6.536 126.589 120.570 -0.862 0.000 2.325 94 I HA 0.239 4.407 4.170 -0.003 0.000 0.291 94 I C -1.726 174.007 176.117 -0.640 0.000 1.019 94 I CA -2.847 57.876 61.300 -0.962 0.000 1.302 94 I CB 0.783 38.041 38.000 -1.237 0.000 1.401 94 I HN 0.166 nan 8.210 nan 0.000 0.485 95 P HA 0.167 nan 4.420 nan 0.000 0.274 95 P C -0.408 176.900 177.300 0.015 0.000 1.231 95 P CA -0.438 62.523 63.100 -0.232 0.000 0.790 95 P CB 0.939 32.529 31.700 -0.183 0.000 0.951 96 A N 1.741 124.578 122.820 0.028 0.000 2.531 96 A HA 0.500 4.818 4.320 -0.003 0.000 0.236 96 A C 0.800 178.449 177.584 0.108 0.000 1.062 96 A CA 1.056 53.136 52.037 0.071 0.000 0.760 96 A CB -0.964 18.054 19.000 0.029 0.000 0.995 96 A HN 0.832 nan 8.150 nan 0.000 0.501 97 G N -0.736 108.090 108.800 0.044 0.000 2.356 97 G HA2 0.526 4.484 3.960 -0.003 0.000 0.294 97 G HA3 0.526 4.484 3.960 -0.003 0.000 0.294 97 G C -1.582 173.284 174.900 -0.057 0.000 1.423 97 G CA -0.188 44.949 45.100 0.061 0.000 0.806 97 G HN 1.187 nan 8.290 nan 0.000 0.527 98 V N 0.684 120.627 119.914 0.049 0.000 2.555 98 V HA 0.842 4.961 4.120 -0.003 0.000 0.302 98 V C -0.416 175.811 176.094 0.221 0.000 1.038 98 V CA -0.516 61.822 62.300 0.064 0.000 0.887 98 V CB 0.837 32.676 31.823 0.027 0.000 0.991 98 V HN 1.087 nan 8.190 nan 0.000 0.434 99 F N 1.160 121.092 119.950 -0.029 0.000 2.664 99 F HA 0.776 5.302 4.527 -0.003 0.000 0.317 99 F C -0.363 175.488 175.800 0.085 0.000 1.108 99 F CA -1.019 57.042 58.000 0.102 0.000 0.957 99 F CB 1.540 40.687 39.000 0.246 0.000 1.365 99 F HN 0.262 nan 8.300 nan 0.000 0.475 100 T N 3.632 118.164 114.554 -0.037 0.000 2.738 100 T HA 0.393 4.741 4.350 -0.003 0.000 0.298 100 T C -0.312 174.174 174.700 -0.357 0.000 0.962 100 T CA -0.255 61.720 62.100 -0.210 0.000 0.972 100 T CB 0.334 69.235 68.868 0.055 0.000 0.928 100 T HN 0.738 nan 8.240 nan 0.000 0.474 101 M N 3.454 122.668 119.600 -0.643 0.000 2.277 101 M HA 0.527 5.005 4.480 -0.003 0.000 0.350 101 M C 0.802 177.005 176.300 -0.162 0.000 1.180 101 M CA 0.764 55.864 55.300 -0.333 0.000 1.103 101 M CB 0.266 32.629 32.600 -0.396 0.000 1.577 101 M HN 0.885 nan 8.290 nan 0.000 0.459 102 G N 1.900 110.660 108.800 -0.066 0.000 2.645 102 G HA2 -0.205 3.753 3.960 -0.003 0.000 0.239 102 G HA3 -0.205 3.753 3.960 -0.003 0.000 0.239 102 G C -0.519 174.333 174.900 -0.079 0.000 1.331 102 G CA -0.137 44.915 45.100 -0.080 0.000 0.890 102 G HN 1.024 nan 8.290 nan 0.000 0.572 103 T N -1.701 112.807 114.554 -0.077 0.000 3.012 103 T HA 0.529 4.877 4.350 -0.003 0.000 0.330 103 T C -0.384 174.278 174.700 -0.063 0.000 1.321 103 T CA 0.451 62.501 62.100 -0.084 0.000 1.067 103 T CB 1.598 70.403 68.868 -0.104 0.000 1.235 103 T HN 0.450 nan 8.240 nan 0.000 0.479 104 D N 2.127 122.492 120.400 -0.059 0.000 2.340 104 D HA 0.148 4.787 4.640 -0.003 0.000 0.220 104 D C 0.033 176.308 176.300 -0.041 0.000 1.039 104 D CA 0.340 54.316 54.000 -0.041 0.000 0.866 104 D CB 0.411 41.191 40.800 -0.033 0.000 0.913 104 D HN 0.535 nan 8.370 nan 0.000 0.523 105 D N 0.942 121.309 120.400 -0.055 0.000 2.795 105 D HA 0.136 4.775 4.640 -0.003 0.000 0.335 105 D C -2.507 173.759 176.300 -0.057 0.000 1.262 105 D CA -2.087 51.882 54.000 -0.051 0.000 0.885 105 D CB 0.834 41.599 40.800 -0.058 0.000 1.047 105 D HN -0.055 nan 8.370 nan 0.000 0.500 106 P HA 0.049 nan 4.420 nan 0.000 0.268 106 P C 0.346 177.624 177.300 -0.036 0.000 1.205 106 P CA -0.064 63.008 63.100 -0.048 0.000 0.771 106 P CB 1.353 33.037 31.700 -0.027 0.000 0.858 107 Q N 1.508 121.275 119.800 -0.055 0.000 2.373 107 Q HA 0.235 4.574 4.340 -0.003 0.000 0.210 107 Q C 0.610 176.622 176.000 0.020 0.000 0.913 107 Q CA 0.796 56.593 55.803 -0.010 0.000 0.911 107 Q CB 0.471 29.176 28.738 -0.055 0.000 1.040 107 Q HN 0.554 nan 8.270 nan 0.000 0.521 108 I N 1.169 121.737 120.570 -0.003 0.000 2.595 108 I HA 0.195 4.364 4.170 -0.003 0.000 0.275 108 I C 0.776 176.911 176.117 0.031 0.000 1.092 108 I CA -0.243 61.076 61.300 0.032 0.000 1.145 108 I CB 1.305 39.334 38.000 0.047 0.000 1.276 108 I HN -0.171 nan 8.210 nan 0.000 0.497 109 K N 2.407 122.822 120.400 0.025 0.000 2.097 109 K HA -0.213 4.105 4.320 -0.003 0.000 0.206 109 K C 1.878 178.489 176.600 0.018 0.000 1.049 109 K CA 1.367 57.662 56.287 0.014 0.000 0.933 109 K CB 0.064 32.570 32.500 0.010 0.000 0.717 109 K HN 0.549 nan 8.250 nan 0.000 0.442 110 Q N 0.883 120.706 119.800 0.038 0.000 2.297 110 Q HA -0.184 4.154 4.340 -0.003 0.000 0.208 110 Q C 0.460 176.516 176.000 0.093 0.000 0.981 110 Q CA 1.398 57.231 55.803 0.051 0.000 0.876 110 Q CB 0.178 28.954 28.738 0.063 0.000 0.921 110 Q HN 0.213 nan 8.270 nan 0.000 0.446 111 D N -0.729 119.743 120.400 0.121 0.000 2.328 111 D HA 0.100 4.738 4.640 -0.003 0.000 0.226 111 D C 0.473 176.800 176.300 0.046 0.000 1.066 111 D CA 0.847 54.985 54.000 0.231 0.000 0.861 111 D CB 0.163 41.124 40.800 0.268 0.000 0.912 111 D HN 0.434 nan 8.370 nan 0.000 0.521 112 G N 1.732 110.510 108.800 -0.037 0.000 2.295 112 G HA2 -0.349 3.609 3.960 -0.003 0.000 0.287 112 G HA3 -0.349 3.609 3.960 -0.003 0.000 0.287 112 G C 0.812 175.746 174.900 0.056 0.000 1.055 112 G CA 0.275 45.329 45.100 -0.076 0.000 0.922 112 G HN 0.362 nan 8.290 nan 0.000 0.503 113 E N -0.410 119.804 120.200 0.023 0.000 2.268 113 E HA 0.232 4.580 4.350 -0.003 0.000 0.195 113 E C 1.748 178.343 176.600 -0.008 0.000 0.995 113 E CA 0.868 57.268 56.400 -0.000 0.000 0.836 113 E CB 0.133 29.818 29.700 -0.025 0.000 0.763 113 E HN 0.842 nan 8.360 nan 0.000 0.491 114 A N 1.889 124.718 122.820 0.016 0.000 2.299 114 A HA 0.496 4.814 4.320 -0.003 0.000 0.332 114 A C -2.421 175.206 177.584 0.072 0.000 1.131 114 A CA -1.543 50.502 52.037 0.013 0.000 0.844 114 A CB 0.669 19.667 19.000 -0.004 0.000 1.251 114 A HN -0.127 nan 8.150 nan 0.000 0.486 115 P HA 0.446 nan 4.420 nan 0.000 0.282 115 P C -0.314 176.964 177.300 -0.036 0.000 1.259 115 P CA -0.160 62.939 63.100 -0.001 0.000 0.826 115 P CB 1.143 32.844 31.700 0.001 0.000 1.064 116 A N 2.968 125.758 122.820 -0.051 0.000 2.540 116 A HA 0.315 4.633 4.320 -0.003 0.000 0.239 116 A C 0.668 178.201 177.584 -0.084 0.000 1.061 116 A CA 0.120 52.111 52.037 -0.076 0.000 0.758 116 A CB -0.356 18.607 19.000 -0.062 0.000 0.991 116 A HN 0.668 nan 8.150 nan 0.000 0.502 117 R N 2.254 122.673 120.500 -0.134 0.000 2.626 117 R HA 0.543 4.882 4.340 -0.003 0.000 0.274 117 R C -1.296 174.872 176.300 -0.220 0.000 1.031 117 R CA -1.057 54.958 56.100 -0.143 0.000 0.898 117 R CB 1.149 31.371 30.300 -0.131 0.000 1.222 117 R HN 0.563 nan 8.270 nan 0.000 0.455 118 R N 1.575 121.970 120.500 -0.174 0.000 2.308 118 R HA 0.452 4.791 4.340 -0.003 0.000 0.305 118 R C -0.641 175.523 176.300 -0.226 0.000 1.053 118 R CA -0.754 55.226 56.100 -0.201 0.000 0.957 118 R CB 1.560 31.795 30.300 -0.109 0.000 1.022 118 R HN 0.447 nan 8.270 nan 0.000 0.461 119 V N 2.490 122.208 119.914 -0.325 0.000 2.638 119 V HA 0.293 4.412 4.120 -0.003 0.000 0.306 119 V C -0.048 175.991 176.094 -0.091 0.000 1.052 119 V CA -0.755 61.405 62.300 -0.235 0.000 0.885 119 V CB 2.396 34.016 31.823 -0.338 0.000 0.999 119 V HN 0.700 nan 8.190 nan 0.000 0.424 120 T N 6.220 120.745 114.554 -0.049 0.000 2.795 120 T HA 0.616 4.964 4.350 -0.003 0.000 0.282 120 T C -0.420 174.250 174.700 -0.050 0.000 0.980 120 T CA -0.228 61.847 62.100 -0.042 0.000 1.012 120 T CB 0.683 69.531 68.868 -0.033 0.000 0.936 120 T HN 0.298 nan 8.240 nan 0.000 0.457 121 I N 3.131 123.629 120.570 -0.120 0.000 2.436 121 I HA 0.331 4.499 4.170 -0.003 0.000 0.289 121 I C 0.010 176.104 176.117 -0.038 0.000 1.010 121 I CA -0.927 60.302 61.300 -0.119 0.000 1.098 121 I CB 1.899 39.724 38.000 -0.291 0.000 1.266 121 I HN 0.518 nan 8.210 nan 0.000 0.434 122 D N 3.942 124.349 120.400 0.011 0.000 2.362 122 D HA 0.309 4.948 4.640 -0.003 0.000 0.242 122 D C 0.434 176.828 176.300 0.156 0.000 1.132 122 D CA -0.015 54.018 54.000 0.055 0.000 0.907 122 D CB 1.445 42.268 40.800 0.038 0.000 1.195 122 D HN 0.621 nan 8.370 nan 0.000 0.429 123 A N 1.529 124.410 122.820 0.102 0.000 2.565 123 A HA 0.370 4.688 4.320 -0.003 0.000 0.237 123 A C -0.241 177.432 177.584 0.149 0.000 1.053 123 A CA 0.426 52.499 52.037 0.060 0.000 0.755 123 A CB -0.521 18.442 19.000 -0.062 0.000 0.980 123 A HN 0.501 nan 8.150 nan 0.000 0.506 124 F N -0.041 119.782 119.950 -0.212 0.000 2.985 124 F HA 0.743 5.269 4.527 -0.003 0.000 0.322 124 F C -1.647 173.915 175.800 -0.398 0.000 1.187 124 F CA -1.861 56.028 58.000 -0.186 0.000 0.910 124 F CB 0.783 39.767 39.000 -0.026 0.000 1.411 124 F HN 0.396 nan 8.300 nan 0.000 0.492 125 Y N 1.482 121.701 120.300 -0.135 0.000 2.409 125 Y HA 0.706 5.254 4.550 -0.003 0.000 0.339 125 Y C -0.313 175.490 175.900 -0.161 0.000 1.033 125 Y CA -0.870 57.090 58.100 -0.232 0.000 1.094 125 Y CB 2.158 40.581 38.460 -0.060 0.000 1.210 125 Y HN 0.724 nan 8.280 nan 0.000 0.456 126 M N 2.446 121.983 119.600 -0.105 0.000 2.395 126 M HA 0.404 4.882 4.480 -0.003 0.000 0.307 126 M C -1.485 174.834 176.300 0.032 0.000 1.091 126 M CA -0.645 54.661 55.300 0.011 0.000 0.919 126 M CB 1.217 33.756 32.600 -0.102 0.000 1.662 126 M HN 0.487 nan 8.290 nan 0.000 0.440 127 D N 3.227 123.681 120.400 0.090 0.000 2.493 127 D HA 0.179 4.817 4.640 -0.003 0.000 0.240 127 D C 0.721 177.006 176.300 -0.025 0.000 1.142 127 D CA 0.609 54.650 54.000 0.067 0.000 0.872 127 D CB 1.111 41.985 40.800 0.124 0.000 1.173 127 D HN 0.770 nan 8.370 nan 0.000 0.467 128 A N 3.307 126.042 122.820 -0.142 0.000 2.015 128 A HA -0.128 4.191 4.320 -0.003 0.000 0.219 128 A C 0.102 177.452 177.584 -0.389 0.000 1.163 128 A CA 1.186 53.012 52.037 -0.352 0.000 0.646 128 A CB -0.182 18.431 19.000 -0.645 0.000 0.806 128 A HN 0.554 nan 8.150 nan 0.000 0.448 129 Y N -0.535 119.816 120.300 0.086 0.000 2.485 129 Y HA 0.485 5.033 4.550 -0.003 0.000 0.345 129 Y C 0.113 176.006 175.900 -0.010 0.000 0.998 129 Y CA -1.695 56.415 58.100 0.017 0.000 1.059 129 Y CB 0.832 39.238 38.460 -0.091 0.000 1.234 129 Y HN 0.174 nan 8.280 nan 0.000 0.461 130 E N 0.714 120.994 120.200 0.133 0.000 2.467 130 E HA 0.108 4.456 4.350 -0.003 0.000 0.264 130 E C -0.734 175.806 176.600 -0.100 0.000 1.020 130 E CA -0.120 56.283 56.400 0.005 0.000 0.945 130 E CB 0.540 30.243 29.700 0.005 0.000 0.942 130 E HN 0.278 nan 8.360 nan 0.000 0.449 131 V N 3.497 123.212 119.914 -0.332 0.000 2.529 131 V HA -0.034 4.084 4.120 -0.003 0.000 0.292 131 V C 0.616 176.546 176.094 -0.275 0.000 1.028 131 V CA 0.148 62.197 62.300 -0.418 0.000 1.074 131 V CB 0.549 31.759 31.823 -1.022 0.000 0.958 131 V HN 0.758 nan 8.190 nan 0.000 0.481 132 S N 4.557 120.185 115.700 -0.120 0.000 2.669 132 S HA 0.277 4.745 4.470 -0.003 0.000 0.270 132 S C 1.047 175.680 174.600 0.055 0.000 1.225 132 S CA -0.681 57.498 58.200 -0.034 0.000 0.991 132 S CB 0.791 63.992 63.200 0.001 0.000 0.987 132 S HN 0.639 nan 8.310 nan 0.000 0.552 133 N N 1.149 119.926 118.700 0.130 0.000 2.104 133 N HA -0.103 4.636 4.740 -0.003 0.000 0.190 133 N C 1.718 177.412 175.510 0.306 0.000 1.024 133 N CA 1.910 55.123 53.050 0.272 0.000 0.853 133 N CB -1.256 37.384 38.487 0.255 0.000 1.008 133 N HN 0.744 nan 8.380 nan 0.000 0.424 134 T N 1.946 116.630 114.554 0.216 0.000 2.708 134 T HA -0.088 4.261 4.350 -0.003 0.000 0.266 134 T C 1.616 176.449 174.700 0.220 0.000 1.037 134 T CA 1.017 63.240 62.100 0.205 0.000 1.146 134 T CB -0.067 68.894 68.868 0.155 0.000 0.865 134 T HN 0.229 nan 8.240 nan 0.000 0.435 135 E N 0.518 120.844 120.200 0.210 0.000 2.077 135 E HA -0.040 4.308 4.350 -0.003 0.000 0.193 135 E C 1.890 178.684 176.600 0.324 0.000 0.989 135 E CA 0.783 57.343 56.400 0.267 0.000 0.800 135 E CB -0.503 29.340 29.700 0.238 0.000 0.746 135 E HN 0.492 nan 8.360 nan 0.000 0.452 136 F N 1.942 121.901 119.950 0.015 0.000 2.171 136 F HA -0.150 4.375 4.527 -0.003 0.000 0.300 136 F C 2.421 178.192 175.800 -0.049 0.000 1.090 136 F CA 1.625 59.580 58.000 -0.074 0.000 1.293 136 F CB 0.073 38.840 39.000 -0.388 0.000 1.013 136 F HN 0.026 nan 8.300 nan 0.000 0.486 137 E N 0.139 120.454 120.200 0.191 0.000 2.110 137 E HA -0.237 4.111 4.350 -0.003 0.000 0.193 137 E C 2.107 178.760 176.600 0.089 0.000 0.988 137 E CA 1.285 57.843 56.400 0.263 0.000 0.804 137 E CB -0.019 29.932 29.700 0.418 0.000 0.745 137 E HN 0.406 nan 8.360 nan 0.000 0.458 138 K N -0.090 120.378 120.400 0.112 0.000 2.032 138 K HA -0.183 4.136 4.320 -0.003 0.000 0.209 138 K C 2.046 178.544 176.600 -0.171 0.000 1.048 138 K CA 1.531 57.873 56.287 0.092 0.000 0.927 138 K CB -0.400 32.255 32.500 0.258 0.000 0.712 138 K HN 0.165 nan 8.250 nan 0.000 0.441 139 F N 1.799 121.366 119.950 -0.639 0.000 2.095 139 F HA -0.236 4.289 4.527 -0.003 0.000 0.298 139 F C 1.862 177.097 175.800 -0.941 0.000 1.104 139 F CA 1.306 58.419 58.000 -1.478 0.000 1.232 139 F CB -0.555 37.734 39.000 -1.185 0.000 0.987 139 F HN -0.272 nan 8.300 nan 0.000 0.475 140 V N 1.073 120.460 119.914 -0.878 0.000 2.358 140 V HA -0.301 3.817 4.120 -0.003 0.000 0.246 140 V C 2.251 178.125 176.094 -0.368 0.000 1.047 140 V CA 2.082 63.973 62.300 -0.683 0.000 1.035 140 V CB -0.972 30.709 31.823 -0.237 0.000 0.658 140 V HN 0.346 nan 8.190 nan 0.000 0.452 141 N N 0.034 118.608 118.700 -0.210 0.000 2.104 141 N HA -0.157 4.581 4.740 -0.003 0.000 0.190 141 N C 2.148 177.585 175.510 -0.122 0.000 1.024 141 N CA 1.830 54.823 53.050 -0.096 0.000 0.853 141 N CB -0.464 38.016 38.487 -0.012 0.000 1.008 141 N HN 0.458 nan 8.380 nan 0.000 0.424 142 S N -0.611 114.974 115.700 -0.191 0.000 2.371 142 S HA -0.068 4.400 4.470 -0.003 0.000 0.224 142 S C 1.856 176.375 174.600 -0.135 0.000 1.029 142 S CA 1.908 60.062 58.200 -0.077 0.000 0.978 142 S CB -0.303 62.959 63.200 0.103 0.000 0.833 142 S HN 0.609 nan 8.310 nan 0.000 0.466 143 T N -3.596 110.744 114.554 -0.356 0.000 2.990 143 T HA 0.431 4.779 4.350 -0.003 0.000 0.249 143 T C 1.570 176.138 174.700 -0.221 0.000 1.039 143 T CA 0.950 62.874 62.100 -0.295 0.000 1.036 143 T CB 0.008 68.563 68.868 -0.523 0.000 0.994 143 T HN 0.945 nan 8.240 nan 0.000 0.489 144 G N 0.947 109.597 108.800 -0.250 0.000 2.148 144 G HA2 -0.315 3.644 3.960 -0.003 0.000 0.254 144 G HA3 -0.315 3.644 3.960 -0.003 0.000 0.254 144 G C -0.086 174.720 174.900 -0.157 0.000 0.981 144 G CA 0.141 45.147 45.100 -0.156 0.000 0.670 144 G HN 0.800 nan 8.290 nan 0.000 0.528 145 Y N -0.044 119.992 120.300 -0.439 0.000 2.721 145 Y HA 0.374 4.923 4.550 -0.003 0.000 0.329 145 Y C 0.506 176.321 175.900 -0.141 0.000 1.211 145 Y CA -0.182 57.706 58.100 -0.353 0.000 1.512 145 Y CB 0.404 38.472 38.460 -0.653 0.000 1.249 145 Y HN 0.315 nan 8.280 nan 0.000 0.549 146 L N 7.785 128.621 121.223 -0.646 0.000 2.272 146 L HA 0.381 4.719 4.340 -0.003 0.000 0.289 146 L C 0.081 176.538 176.870 -0.689 0.000 1.032 146 L CA -0.307 54.275 54.840 -0.431 0.000 0.810 146 L CB 0.979 42.889 42.059 -0.248 0.000 1.205 146 L HN 0.816 nan 8.230 nan 0.000 0.422 147 T N 0.275 114.717 114.554 -0.188 0.000 2.860 147 T HA 0.188 4.537 4.350 -0.003 0.000 0.299 147 T C 0.925 175.625 174.700 0.001 0.000 1.045 147 T CA -0.302 61.820 62.100 0.037 0.000 1.071 147 T CB 0.642 69.743 68.868 0.388 0.000 0.985 147 T HN 0.735 nan 8.240 nan 0.000 0.537 148 E N 1.068 121.311 120.200 0.072 0.000 2.118 148 E HA -0.151 4.197 4.350 -0.003 0.000 0.195 148 E C 2.468 179.107 176.600 0.065 0.000 0.992 148 E CA 1.157 57.531 56.400 -0.044 0.000 0.804 148 E CB -0.427 29.326 29.700 0.090 0.000 0.741 148 E HN 0.838 nan 8.360 nan 0.000 0.458 149 A N 1.551 124.525 122.820 0.256 0.000 1.940 149 A HA -0.252 4.066 4.320 -0.003 0.000 0.219 149 A C 1.918 179.607 177.584 0.175 0.000 1.176 149 A CA 1.532 53.738 52.037 0.282 0.000 0.631 149 A CB -0.380 18.781 19.000 0.269 0.000 0.814 149 A HN 0.188 nan 8.150 nan 0.000 0.446 150 E N -0.315 119.964 120.200 0.132 0.000 2.106 150 E HA -0.153 4.195 4.350 -0.003 0.000 0.192 150 E C 2.052 178.662 176.600 0.016 0.000 0.984 150 E CA 1.235 57.683 56.400 0.080 0.000 0.806 150 E CB -0.097 29.660 29.700 0.094 0.000 0.750 150 E HN 0.599 nan 8.360 nan 0.000 0.458 151 K N 0.061 120.421 120.400 -0.066 0.000 2.031 151 K HA -0.074 4.244 4.320 -0.003 0.000 0.205 151 K C 1.907 178.454 176.600 -0.089 0.000 1.049 151 K CA 0.972 57.172 56.287 -0.146 0.000 0.939 151 K CB -0.131 32.192 32.500 -0.295 0.000 0.717 151 K HN 0.035 nan 8.250 nan 0.000 0.438 152 F N 0.324 120.284 119.950 0.017 0.000 2.171 152 F HA -0.047 4.478 4.527 -0.003 0.000 0.300 152 F C 1.834 177.628 175.800 -0.008 0.000 1.090 152 F CA 1.494 59.497 58.000 0.006 0.000 1.293 152 F CB -0.541 38.464 39.000 0.008 0.000 1.013 152 F HN 0.339 nan 8.300 nan 0.000 0.486 153 G N 0.114 109.019 108.800 0.176 0.000 2.157 153 G HA2 -0.218 3.741 3.960 -0.003 0.000 0.239 153 G HA3 -0.218 3.741 3.960 -0.003 0.000 0.239 153 G C -0.439 174.490 174.900 0.048 0.000 0.982 153 G CA 0.209 45.359 45.100 0.083 0.000 0.650 153 G HN 0.584 nan 8.290 nan 0.000 0.527 154 D N -1.717 118.718 120.400 0.057 0.000 2.639 154 D HA 0.763 5.401 4.640 -0.003 0.000 0.271 154 D C -0.470 175.808 176.300 -0.036 0.000 1.254 154 D CA 0.035 54.020 54.000 -0.025 0.000 0.810 154 D CB 1.215 41.964 40.800 -0.084 0.000 1.351 154 D HN 0.659 nan 8.370 nan 0.000 0.427 155 S N -1.138 114.505 115.700 -0.095 0.000 2.587 155 S HA 0.538 5.006 4.470 -0.003 0.000 0.269 155 S C -1.917 172.684 174.600 0.001 0.000 1.154 155 S CA -0.944 57.235 58.200 -0.035 0.000 0.824 155 S CB 0.449 63.723 63.200 0.123 0.000 1.118 155 S HN 0.364 nan 8.310 nan 0.000 0.462 156 F N 2.021 122.132 119.950 0.268 0.000 2.467 156 F HA 0.515 5.040 4.527 -0.003 0.000 0.362 156 F C 0.356 176.521 175.800 0.608 0.000 1.090 156 F CA -0.098 58.094 58.000 0.321 0.000 1.202 156 F CB 1.095 40.127 39.000 0.054 0.000 1.113 156 F HN 0.227 nan 8.300 nan 0.000 0.541 157 V N 5.056 125.486 119.914 0.862 0.000 2.604 157 V HA 0.266 4.384 4.120 -0.003 0.000 0.305 157 V C -0.480 176.040 176.094 0.710 0.000 1.043 157 V CA -1.361 61.411 62.300 0.787 0.000 0.888 157 V CB 1.937 34.053 31.823 0.487 0.000 0.995 157 V HN 0.567 nan 8.190 nan 0.000 0.429 158 F N 3.556 123.698 119.950 0.320 0.000 2.504 158 F HA 0.159 4.684 4.527 -0.003 0.000 0.369 158 F C 1.682 177.515 175.800 0.055 0.000 1.082 158 F CA 0.091 58.014 58.000 -0.128 0.000 1.216 158 F CB 0.934 39.818 39.000 -0.193 0.000 1.108 158 F HN 0.861 nan 8.300 nan 0.000 0.554 159 E N 3.150 122.997 120.200 -0.587 0.000 2.160 159 E HA -0.149 4.200 4.350 -0.003 0.000 0.195 159 E C 1.990 178.237 176.600 -0.588 0.000 0.991 159 E CA 1.137 57.272 56.400 -0.443 0.000 0.810 159 E CB -0.592 28.930 29.700 -0.298 0.000 0.742 159 E HN 0.843 nan 8.360 nan 0.000 0.466 160 G N 1.720 109.770 108.800 -1.250 0.000 2.498 160 G HA2 -0.184 3.774 3.960 -0.003 0.000 0.219 160 G HA3 -0.184 3.774 3.960 -0.003 0.000 0.219 160 G C 1.501 176.292 174.900 -0.182 0.000 1.119 160 G CA 0.960 45.682 45.100 -0.629 0.000 0.766 160 G HN 0.452 nan 8.290 nan 0.000 0.552 161 M N -0.595 118.948 119.600 -0.095 0.000 2.496 161 M HA 0.514 4.992 4.480 -0.003 0.000 0.330 161 M C 0.104 176.447 176.300 0.072 0.000 1.133 161 M CA -0.203 55.151 55.300 0.089 0.000 0.964 161 M CB 0.186 32.937 32.600 0.253 0.000 1.401 161 M HN -0.169 nan 8.290 nan 0.000 0.520 178 P HA -0.076 nan 4.420 nan 0.000 0.221 178 P C 0.931 178.169 177.300 -0.104 0.000 1.145 178 P CA 1.831 64.802 63.100 -0.214 0.000 0.795 178 P CB -0.103 31.532 31.700 -0.108 0.000 0.775 179 W N -3.307 117.967 121.300 -0.043 0.000 3.256 179 W HA 0.279 4.938 4.660 -0.003 0.000 0.269 179 W C -0.274 176.161 176.519 -0.141 0.000 1.310 179 W CA -0.925 56.331 57.345 -0.148 0.000 1.673 179 W CB -1.380 27.980 29.460 -0.167 0.000 1.115 179 W HN -0.169 nan 8.180 nan 0.000 0.686 180 W N 2.206 123.540 121.300 0.058 0.000 2.294 180 W HA 0.548 5.207 4.660 -0.003 0.000 0.314 180 W C -0.561 176.101 176.519 0.238 0.000 1.044 180 W CA -0.864 56.581 57.345 0.166 0.000 1.284 180 W CB 0.827 30.210 29.460 -0.129 0.000 1.231 180 W HN -0.447 nan 8.180 nan 0.000 0.419 181 L N 6.532 128.121 121.223 0.610 0.000 2.322 181 L HA 0.474 4.812 4.340 -0.003 0.000 0.281 181 L C -2.018 175.106 176.870 0.423 0.000 1.014 181 L CA -2.287 52.806 54.840 0.422 0.000 0.815 181 L CB 1.799 43.999 42.059 0.236 0.000 1.247 181 L HN 0.076 nan 8.230 nan 0.000 0.421 182 P HA 0.127 nan 4.420 nan 0.000 0.279 182 P C -0.700 176.568 177.300 -0.053 0.000 1.318 182 P CA -0.161 62.825 63.100 -0.191 0.000 0.819 182 P CB 0.939 32.455 31.700 -0.306 0.000 0.927 183 V N 5.477 125.383 119.914 -0.013 0.000 2.370 183 V HA 0.196 4.315 4.120 -0.003 0.000 0.279 183 V C 0.874 176.956 176.094 -0.019 0.000 1.029 183 V CA -0.698 61.614 62.300 0.019 0.000 0.870 183 V CB 1.106 32.976 31.823 0.079 0.000 0.984 183 V HN 0.381 nan 8.190 nan 0.000 0.451 184 K N 3.382 123.771 120.400 -0.018 0.000 2.451 184 K HA 0.364 4.682 4.320 -0.003 0.000 0.280 184 K C 1.239 177.823 176.600 -0.027 0.000 1.020 184 K CA 0.854 57.128 56.287 -0.023 0.000 1.008 184 K CB 0.480 32.969 32.500 -0.018 0.000 0.917 184 K HN 1.103 nan 8.250 nan 0.000 0.478 185 G N 1.389 110.172 108.800 -0.029 0.000 2.162 185 G HA2 -0.313 3.646 3.960 -0.003 0.000 0.260 185 G HA3 -0.313 3.646 3.960 -0.003 0.000 0.260 185 G C 0.137 175.014 174.900 -0.040 0.000 0.976 185 G CA 0.145 45.220 45.100 -0.041 0.000 0.655 185 G HN 0.808 nan 8.290 nan 0.000 0.533 186 A N 0.172 122.956 122.820 -0.060 0.000 2.366 186 A HA 0.736 5.054 4.320 -0.003 0.000 0.272 186 A C 0.361 177.775 177.584 -0.284 0.000 1.135 186 A CA 0.840 52.786 52.037 -0.152 0.000 0.804 186 A CB 0.383 19.283 19.000 -0.166 0.000 1.064 186 A HN 1.816 nan 8.150 nan 0.000 0.499 187 N N 0.046 118.582 118.700 -0.274 0.000 3.387 187 N HA 0.168 4.906 4.740 -0.003 0.000 0.294 187 N C 0.632 176.226 175.510 0.140 0.000 1.519 187 N CA -0.247 52.757 53.050 -0.076 0.000 0.875 187 N CB 0.069 38.607 38.487 0.086 0.000 1.657 187 N HN 0.660 nan 8.380 nan 0.000 0.527 188 W N -0.048 121.347 121.300 0.158 0.000 2.374 188 W HA 0.015 4.673 4.660 -0.003 0.000 0.288 188 W C 0.531 177.089 176.519 0.065 0.000 1.218 188 W CA 0.982 58.415 57.345 0.146 0.000 1.245 188 W CB -0.607 28.874 29.460 0.035 0.000 1.126 188 W HN 0.456 nan 8.180 nan 0.000 0.545 189 R N -0.329 119.696 120.500 -0.792 0.000 2.240 189 R HA -0.008 4.331 4.340 -0.003 0.000 0.203 189 R C 0.048 175.862 176.300 -0.809 0.000 1.011 189 R CA 0.711 56.206 56.100 -1.009 0.000 1.007 189 R CB -0.231 29.293 30.300 -1.294 0.000 0.911 189 R HN 0.192 nan 8.270 nan 0.000 0.468 190 H N -0.709 118.287 119.070 -0.123 0.000 2.429 190 H HA 0.196 4.750 4.556 -0.003 0.000 0.231 190 H C -2.192 173.160 175.328 0.040 0.000 1.416 190 H CA -2.062 53.961 56.048 -0.042 0.000 1.443 190 H CB 1.502 31.221 29.762 -0.070 0.000 1.591 190 H HN -0.064 nan 8.280 nan 0.000 0.507 191 P HA -0.079 nan 4.420 nan 0.000 0.222 191 P C 0.679 178.239 177.300 0.434 0.000 1.147 191 P CA 1.163 64.505 63.100 0.404 0.000 0.790 191 P CB 0.548 32.450 31.700 0.337 0.000 0.780 192 E N -1.189 119.177 120.200 0.276 0.000 2.548 192 E HA 0.438 4.786 4.350 -0.003 0.000 0.206 192 E C 0.734 177.430 176.600 0.160 0.000 1.005 192 E CA 0.010 56.557 56.400 0.246 0.000 0.951 192 E CB 0.245 30.068 29.700 0.205 0.000 1.035 192 E HN 0.085 nan 8.360 nan 0.000 0.470 193 G N 0.894 109.768 108.800 0.122 0.000 2.462 193 G HA2 -0.155 3.803 3.960 -0.003 0.000 0.685 193 G HA3 -0.155 3.803 3.960 -0.003 0.000 0.685 193 G C -2.246 172.659 174.900 0.008 0.000 1.295 193 G CA -0.554 44.577 45.100 0.051 0.000 0.941 193 G HN -0.110 nan 8.290 nan 0.000 0.554 194 P HA 0.033 nan 4.420 nan 0.000 0.219 194 P C 0.540 177.705 177.300 -0.226 0.000 1.146 194 P CA 1.553 64.497 63.100 -0.260 0.000 0.808 194 P CB 0.095 31.683 31.700 -0.188 0.000 0.779 195 D N -0.358 120.000 120.400 -0.071 0.000 2.395 195 D HA 0.070 4.708 4.640 -0.003 0.000 0.226 195 D C 0.743 177.073 176.300 0.051 0.000 1.146 195 D CA 0.277 54.266 54.000 -0.018 0.000 0.830 195 D CB 0.336 41.127 40.800 -0.015 0.000 0.958 195 D HN 0.278 nan 8.370 nan 0.000 0.501 196 S N -0.800 114.966 115.700 0.109 0.000 2.718 196 S HA 0.694 5.162 4.470 -0.003 0.000 0.300 196 S C 0.008 174.756 174.600 0.246 0.000 1.117 196 S CA -0.547 57.752 58.200 0.165 0.000 1.002 196 S CB 3.043 66.344 63.200 0.169 0.000 1.092 196 S HN -0.035 nan 8.310 nan 0.000 0.542 197 T N -0.653 114.015 114.554 0.189 0.000 2.868 197 T HA 0.500 4.849 4.350 -0.003 0.000 0.306 197 T C 0.067 174.747 174.700 -0.032 0.000 1.224 197 T CA -0.662 61.491 62.100 0.089 0.000 1.012 197 T CB 0.998 69.940 68.868 0.123 0.000 1.221 197 T HN 0.872 nan 8.240 nan 0.000 0.499 198 I N 1.738 122.212 120.570 -0.160 0.000 3.928 198 I HA 0.363 4.531 4.170 -0.003 0.000 0.335 198 I C 1.528 177.504 176.117 -0.235 0.000 1.325 198 I CA -0.094 61.059 61.300 -0.245 0.000 1.107 198 I CB -0.120 37.790 38.000 -0.150 0.000 1.014 198 I HN 0.444 nan 8.210 nan 0.000 0.400 199 L N 2.196 123.355 121.223 -0.108 0.000 2.131 199 L HA -0.169 4.169 4.340 -0.003 0.000 0.210 199 L C 2.703 179.563 176.870 -0.016 0.000 1.092 199 L CA 1.427 56.252 54.840 -0.025 0.000 0.759 199 L CB -0.870 41.214 42.059 0.042 0.000 0.903 199 L HN 0.620 nan 8.230 nan 0.000 0.435 200 H N 0.404 119.451 119.070 -0.039 0.000 2.539 200 H HA 0.083 4.638 4.556 -0.002 0.000 0.269 200 H C 0.573 175.846 175.328 -0.093 0.000 0.980 200 H CA -0.119 55.901 56.048 -0.048 0.000 1.152 200 H CB 0.038 29.772 29.762 -0.048 0.000 1.407 200 H HN 0.454 nan 8.280 nan 0.000 0.564 201 R N 0.380 120.593 120.500 -0.478 0.000 2.718 201 R HA 0.293 4.632 4.340 -0.003 0.000 0.307 201 R C -2.500 173.695 176.300 -0.176 0.000 1.244 201 R CA -1.309 54.499 56.100 -0.486 0.000 1.348 201 R CB 0.422 30.162 30.300 -0.934 0.000 1.304 201 R HN 0.027 nan 8.270 nan 0.000 0.663 202 P HA -0.102 nan 4.420 nan 0.000 0.220 202 P C -0.135 177.226 177.300 0.101 0.000 1.148 202 P CA 1.037 64.164 63.100 0.046 0.000 0.803 202 P CB 0.254 31.986 31.700 0.055 0.000 0.782 203 D N -1.955 118.521 120.400 0.126 0.000 2.328 203 D HA 0.034 4.672 4.640 -0.003 0.000 0.221 203 D C 0.768 177.097 176.300 0.048 0.000 1.072 203 D CA 0.124 54.184 54.000 0.100 0.000 0.850 203 D CB -0.462 40.402 40.800 0.107 0.000 0.922 203 D HN 0.371 nan 8.370 nan 0.000 0.516 204 H N 1.034 120.059 119.070 -0.075 0.000 2.547 204 H HA 0.161 4.716 4.556 -0.003 0.000 0.362 204 H C -1.956 173.336 175.328 -0.061 0.000 1.181 204 H CA -1.733 54.265 56.048 -0.083 0.000 1.376 204 H CB 0.839 30.566 29.762 -0.059 0.000 1.488 204 H HN -0.074 nan 8.280 nan 0.000 0.583 205 P HA -0.075 nan 4.420 nan 0.000 0.268 205 P C 0.109 177.436 177.300 0.046 0.000 1.205 205 P CA 0.100 63.200 63.100 0.000 0.000 0.771 205 P CB 0.902 32.609 31.700 0.013 0.000 0.858 206 V N 4.835 124.734 119.914 -0.025 0.000 2.740 206 V HA 0.095 4.213 4.120 -0.003 0.000 0.303 206 V C 0.286 176.400 176.094 0.033 0.000 1.054 206 V CA 0.439 62.732 62.300 -0.012 0.000 1.106 206 V CB -0.268 31.400 31.823 -0.259 0.000 0.957 206 V HN 0.327 nan 8.190 nan 0.000 0.486 207 L N 5.188 126.485 121.223 0.123 0.000 2.257 207 L HA 0.671 5.010 4.340 -0.003 0.000 0.257 207 L C 0.301 177.302 176.870 0.220 0.000 1.033 207 L CA -1.180 53.733 54.840 0.121 0.000 0.835 207 L CB 1.381 43.486 42.059 0.077 0.000 1.398 207 L HN 0.721 nan 8.230 nan 0.000 0.429 208 H N -1.044 118.179 119.070 0.255 0.000 2.820 208 H HA -0.108 4.446 4.556 -0.003 0.000 0.295 208 H C -0.652 174.836 175.328 0.266 0.000 1.187 208 H CA 0.720 56.930 56.048 0.271 0.000 1.144 208 H CB -1.773 28.160 29.762 0.285 0.000 1.354 208 H HN 0.315 nan 8.280 nan 0.000 0.395 209 V N -0.610 119.497 119.914 0.321 0.000 2.398 209 V HA 0.630 4.749 4.120 -0.003 0.000 0.286 209 V C 0.956 177.326 176.094 0.460 0.000 1.026 209 V CA -0.273 62.201 62.300 0.290 0.000 0.868 209 V CB 2.083 33.998 31.823 0.153 0.000 0.982 209 V HN 0.388 nan 8.190 nan 0.000 0.443 210 S N 3.417 119.328 115.700 0.350 0.000 2.655 210 S HA 0.240 4.708 4.470 -0.003 0.000 0.265 210 S C 0.523 174.985 174.600 -0.229 0.000 1.240 210 S CA 0.011 58.395 58.200 0.308 0.000 0.986 210 S CB 0.674 64.020 63.200 0.244 0.000 0.985 210 S HN 1.024 nan 8.310 nan 0.000 0.562 211 W N 1.507 122.133 121.300 -1.124 0.000 2.338 211 W HA -0.120 4.538 4.660 -0.003 0.000 0.304 211 W C 1.912 178.000 176.519 -0.718 0.000 1.212 211 W CA 1.818 58.221 57.345 -1.571 0.000 1.264 211 W CB -0.437 28.049 29.460 -1.625 0.000 1.142 211 W HN 0.706 nan 8.180 nan 0.000 0.512 212 N N 0.490 119.119 118.700 -0.117 0.000 2.120 212 N HA -0.186 4.552 4.740 -0.003 0.000 0.188 212 N C 1.111 176.520 175.510 -0.169 0.000 1.024 212 N CA 1.892 54.890 53.050 -0.086 0.000 0.852 212 N CB -0.849 37.712 38.487 0.123 0.000 1.003 212 N HN 0.226 nan 8.380 nan 0.000 0.424 213 D N 1.287 121.660 120.400 -0.046 0.000 2.117 213 D HA -0.081 4.558 4.640 -0.003 0.000 0.197 213 D C 1.889 178.006 176.300 -0.305 0.000 0.987 213 D CA 1.023 55.058 54.000 0.058 0.000 0.829 213 D CB -0.300 40.680 40.800 0.300 0.000 0.961 213 D HN 0.221 nan 8.370 nan 0.000 0.460 214 A N 0.728 123.153 122.820 -0.658 0.000 1.877 214 A HA -0.131 4.187 4.320 -0.003 0.000 0.216 214 A C 2.566 179.638 177.584 -0.852 0.000 1.186 214 A CA 1.272 52.533 52.037 -1.294 0.000 0.620 214 A CB -0.787 17.349 19.000 -1.440 0.000 0.822 214 A HN 0.144 nan 8.150 nan 0.000 0.443 215 V N -0.023 119.401 119.914 -0.817 0.000 2.343 215 V HA -0.262 3.856 4.120 -0.003 0.000 0.247 215 V C 3.054 178.891 176.094 -0.429 0.000 1.051 215 V CA 1.920 63.828 62.300 -0.653 0.000 1.036 215 V CB -1.317 30.007 31.823 -0.832 0.000 0.654 215 V HN 0.626 nan 8.190 nan 0.000 0.451 216 A N -0.680 121.880 122.820 -0.432 0.000 1.883 216 A HA -0.300 4.018 4.320 -0.003 0.000 0.217 216 A C 2.174 179.410 177.584 -0.580 0.000 1.186 216 A CA 2.326 54.115 52.037 -0.413 0.000 0.624 216 A CB -0.848 17.808 19.000 -0.573 0.000 0.822 216 A HN 0.649 nan 8.150 nan 0.000 0.444 217 Y N 0.193 119.908 120.300 -0.975 0.000 2.114 217 Y HA -0.303 4.246 4.550 -0.003 0.000 0.284 217 Y C 2.670 178.374 175.900 -0.326 0.000 1.143 217 Y CA 1.796 59.211 58.100 -1.142 0.000 1.135 217 Y CB -0.856 37.245 38.460 -0.598 0.000 0.980 217 Y HN 0.379 nan 8.280 nan 0.000 0.499 218 c N 0.181 118.776 118.600 -0.008 0.000 2.413 218 c HA -0.214 4.354 4.570 -0.003 0.000 0.276 218 c C 2.855 176.879 174.090 -0.110 0.000 1.248 218 c CA 1.995 58.354 56.329 0.049 0.000 1.742 218 c CB -1.650 40.920 42.510 0.100 0.000 2.017 218 c HN 0.820 nan 8.230 nan 0.000 0.481 219 T N -2.044 112.424 114.554 -0.143 0.000 2.821 219 T HA -0.257 4.092 4.350 -0.003 0.000 0.267 219 T C 1.577 176.222 174.700 -0.092 0.000 1.046 219 T CA 1.450 63.484 62.100 -0.110 0.000 1.139 219 T CB -0.678 68.129 68.868 -0.101 0.000 0.871 219 T HN 0.731 nan 8.240 nan 0.000 0.454 220 W N 2.674 123.796 121.300 -0.296 0.000 2.342 220 W HA 0.078 4.736 4.660 -0.003 0.000 0.297 220 W C 2.327 178.687 176.519 -0.265 0.000 1.213 220 W CA 1.169 58.371 57.345 -0.239 0.000 1.251 220 W CB -0.443 28.897 29.460 -0.201 0.000 1.136 220 W HN 0.331 nan 8.180 nan 0.000 0.526 221 A N 0.022 122.600 122.820 -0.404 0.000 2.238 221 A HA 0.377 4.696 4.320 -0.003 0.000 0.208 221 A C 1.698 179.061 177.584 -0.368 0.000 1.177 221 A CA 1.023 52.718 52.037 -0.570 0.000 0.804 221 A CB -1.164 17.597 19.000 -0.398 0.000 0.823 221 A HN 1.010 nan 8.150 nan 0.000 0.482 222 G N -0.848 107.788 108.800 -0.275 0.000 2.137 222 G HA2 -0.228 3.730 3.960 -0.003 0.000 0.237 222 G HA3 -0.228 3.730 3.960 -0.003 0.000 0.237 222 G C 0.159 174.998 174.900 -0.101 0.000 1.002 222 G CA 0.742 45.733 45.100 -0.182 0.000 0.702 222 G HN 0.627 nan 8.290 nan 0.000 0.515 223 K N -1.065 119.291 120.400 -0.075 0.000 2.047 223 K HA 0.875 5.193 4.320 -0.003 0.000 0.244 223 K C 0.466 177.067 176.600 0.003 0.000 1.048 223 K CA -0.819 55.468 56.287 -0.000 0.000 0.871 223 K CB 1.281 33.812 32.500 0.051 0.000 1.445 223 K HN 0.491 nan 8.250 nan 0.000 0.514 224 R N -0.450 120.078 120.500 0.046 0.000 2.741 224 R HA 0.410 4.749 4.340 -0.003 0.000 0.274 224 R C -1.358 174.976 176.300 0.057 0.000 1.029 224 R CA -0.942 55.164 56.100 0.010 0.000 0.880 224 R CB 0.268 30.572 30.300 0.007 0.000 1.264 224 R HN 0.307 nan 8.270 nan 0.000 0.465 225 L N 1.832 123.050 121.223 -0.008 0.000 2.436 225 L HA 0.409 4.747 4.340 -0.003 0.000 0.265 225 L C -1.794 175.152 176.870 0.126 0.000 1.168 225 L CA -1.934 52.946 54.840 0.066 0.000 0.815 225 L CB 0.687 42.717 42.059 -0.049 0.000 1.109 225 L HN 0.497 nan 8.230 nan 0.000 0.462 226 P HA 0.101 nan 4.420 nan 0.000 0.277 226 P C -0.566 176.849 177.300 0.191 0.000 1.240 226 P CA -0.467 62.758 63.100 0.208 0.000 0.798 226 P CB 0.697 32.617 31.700 0.367 0.000 0.979 227 T N -2.132 112.488 114.554 0.111 0.000 2.802 227 T HA 0.030 4.379 4.350 -0.003 0.000 0.305 227 T C 1.262 176.097 174.700 0.225 0.000 1.053 227 T CA -0.258 61.924 62.100 0.137 0.000 1.058 227 T CB 0.494 69.404 68.868 0.070 0.000 0.988 227 T HN 0.527 nan 8.240 nan 0.000 0.539 228 E N 0.572 120.901 120.200 0.215 0.000 2.085 228 E HA -0.179 4.170 4.350 -0.003 0.000 0.194 228 E C 2.312 179.103 176.600 0.318 0.000 0.994 228 E CA 1.196 57.748 56.400 0.253 0.000 0.801 228 E CB -0.522 29.285 29.700 0.180 0.000 0.743 228 E HN 0.817 nan 8.360 nan 0.000 0.453 229 A N 1.000 123.972 122.820 0.254 0.000 1.898 229 A HA -0.203 4.116 4.320 -0.003 0.000 0.216 229 A C 1.909 179.685 177.584 0.320 0.000 1.181 229 A CA 1.526 53.766 52.037 0.339 0.000 0.620 229 A CB -0.456 18.697 19.000 0.255 0.000 0.819 229 A HN 0.292 nan 8.150 nan 0.000 0.442 230 E N -1.552 118.761 120.200 0.188 0.000 2.058 230 E HA -0.259 4.089 4.350 -0.003 0.000 0.194 230 E C 1.776 178.572 176.600 0.326 0.000 0.997 230 E CA 1.420 57.902 56.400 0.137 0.000 0.801 230 E CB -0.266 29.295 29.700 -0.232 0.000 0.746 230 E HN 0.836 nan 8.360 nan 0.000 0.450 231 W N 1.927 123.336 121.300 0.182 0.000 2.333 231 W HA -0.231 4.427 4.660 -0.003 0.000 0.316 231 W C 2.296 178.904 176.519 0.149 0.000 1.215 231 W CA 1.977 59.438 57.345 0.192 0.000 1.278 231 W CB 0.024 29.599 29.460 0.193 0.000 1.154 231 W HN 0.043 nan 8.180 nan 0.000 0.486 232 E N -1.164 119.383 120.200 0.577 0.000 2.072 232 E HA -0.331 4.017 4.350 -0.003 0.000 0.191 232 E C 2.159 178.771 176.600 0.022 0.000 0.985 232 E CA 1.513 58.167 56.400 0.424 0.000 0.801 232 E CB -0.742 29.259 29.700 0.502 0.000 0.750 232 E HN 0.389 nan 8.360 nan 0.000 0.452 233 Y N 1.278 121.323 120.300 -0.425 0.000 2.114 233 Y HA -0.249 4.300 4.550 -0.003 0.000 0.282 233 Y C 2.341 178.086 175.900 -0.259 0.000 1.165 233 Y CA 1.978 59.563 58.100 -0.859 0.000 1.148 233 Y CB -0.556 37.360 38.460 -0.907 0.000 0.972 233 Y HN 0.007 nan 8.280 nan 0.000 0.504 234 S N -1.143 114.443 115.700 -0.191 0.000 2.368 234 S HA -0.230 4.238 4.470 -0.003 0.000 0.224 234 S C 2.323 176.739 174.600 -0.306 0.000 1.029 234 S CA 1.105 59.191 58.200 -0.190 0.000 0.988 234 S CB -1.141 61.965 63.200 -0.157 0.000 0.838 234 S HN 0.739 nan 8.310 nan 0.000 0.462 235 c N 2.560 120.878 118.600 -0.469 0.000 2.413 235 c HA -0.051 4.517 4.570 -0.003 0.000 0.276 235 c C 2.680 176.580 174.090 -0.317 0.000 1.248 235 c CA 0.970 57.009 56.329 -0.483 0.000 1.742 235 c CB -1.202 40.981 42.510 -0.546 0.000 2.017 235 c HN 0.511 nan 8.230 nan 0.000 0.481 236 R N 0.015 120.347 120.500 -0.281 0.000 2.189 236 R HA 0.081 4.419 4.340 -0.003 0.000 0.223 236 R C 1.696 177.752 176.300 -0.407 0.000 1.092 236 R CA 0.902 56.850 56.100 -0.253 0.000 0.989 236 R CB -0.502 29.724 30.300 -0.125 0.000 0.876 236 R HN 0.699 nan 8.270 nan 0.000 0.457 237 G N 0.108 108.485 108.800 -0.704 0.000 2.273 237 G HA2 -0.254 3.704 3.960 -0.003 0.000 0.280 237 G HA3 -0.254 3.704 3.960 -0.003 0.000 0.280 237 G C 0.723 174.949 174.900 -1.123 0.000 1.047 237 G CA 0.562 44.953 45.100 -1.183 0.000 0.869 237 G HN 0.612 nan 8.290 nan 0.000 0.502 238 G N -2.193 106.052 108.800 -0.925 0.000 2.159 238 G HA2 -0.198 3.761 3.960 -0.003 0.000 0.256 238 G HA3 -0.198 3.761 3.960 -0.003 0.000 0.256 238 G C 0.358 175.173 174.900 -0.142 0.000 0.977 238 G CA 0.606 45.487 45.100 -0.364 0.000 0.652 238 G HN 1.366 nan 8.290 nan 0.000 0.531 239 L N -0.115 121.018 121.223 -0.150 0.000 2.344 239 L HA 0.673 5.012 4.340 -0.003 0.000 0.272 239 L C 0.367 177.266 176.870 0.049 0.000 1.035 239 L CA -1.353 53.462 54.840 -0.042 0.000 0.807 239 L CB 1.561 43.569 42.059 -0.085 0.000 1.237 239 L HN 0.268 nan 8.230 nan 0.000 0.442 240 H N 2.871 121.935 119.070 -0.010 0.000 2.488 240 H HA 0.269 4.823 4.556 -0.003 0.000 0.322 240 H C -0.114 175.207 175.328 -0.011 0.000 1.078 240 H CA -0.366 55.696 56.048 0.023 0.000 1.260 240 H CB 0.654 30.435 29.762 0.032 0.000 1.425 240 H HN 0.544 nan 8.280 nan 0.000 0.471 241 N N 3.090 121.473 118.700 -0.529 0.000 2.727 241 N HA -0.198 4.541 4.740 -0.003 0.000 0.249 241 N C -0.934 174.401 175.510 -0.292 0.000 1.048 241 N CA 0.585 53.339 53.050 -0.493 0.000 0.714 241 N CB -0.640 37.417 38.487 -0.717 0.000 0.959 241 N HN 0.602 nan 8.380 nan 0.000 0.544 242 R N 0.057 120.412 120.500 -0.242 0.000 2.643 242 R HA 0.400 4.739 4.340 -0.003 0.000 0.272 242 R C 1.728 177.804 176.300 -0.374 0.000 0.995 242 R CA -0.823 55.117 56.100 -0.266 0.000 1.032 242 R CB 0.477 30.641 30.300 -0.228 0.000 1.126 242 R HN 0.060 nan 8.270 nan 0.000 0.505 243 L N 0.569 121.457 121.223 -0.558 0.000 2.056 243 L HA -0.020 4.318 4.340 -0.003 0.000 0.207 243 L C 0.131 176.439 176.870 -0.937 0.000 1.078 243 L CA 1.628 55.934 54.840 -0.890 0.000 0.749 243 L CB -0.098 41.083 42.059 -1.465 0.000 0.901 243 L HN 0.303 nan 8.230 nan 0.000 0.433 244 F N -2.335 117.318 119.950 -0.495 0.000 2.598 244 F HA 0.380 4.905 4.527 -0.002 0.000 0.327 244 F C -1.617 173.705 175.800 -0.796 0.000 1.057 244 F CA -2.605 54.895 58.000 -0.832 0.000 0.957 244 F CB -0.369 37.656 39.000 -1.626 0.000 1.278 244 F HN -0.395 nan 8.300 nan 0.000 0.484 245 P HA -0.152 nan 4.420 nan 0.000 0.218 245 P C 0.720 177.954 177.300 -0.110 0.000 1.146 245 P CA 1.850 64.807 63.100 -0.238 0.000 0.813 245 P CB -0.095 31.583 31.700 -0.037 0.000 0.778 246 W N -2.178 119.160 121.300 0.063 0.000 3.177 246 W HA 0.603 5.262 4.660 -0.002 0.000 0.309 246 W C 0.530 177.039 176.519 -0.017 0.000 1.224 246 W CA 0.460 57.810 57.345 0.009 0.000 1.718 246 W CB -0.126 29.320 29.460 -0.022 0.000 1.078 246 W HN -0.005 nan 8.180 nan 0.000 0.618 247 G N 0.805 109.485 108.800 -0.200 0.000 2.302 247 G HA2 -0.150 3.808 3.960 -0.003 0.000 0.264 247 G HA3 -0.150 3.808 3.960 -0.003 0.000 0.264 247 G C -0.134 174.698 174.900 -0.113 0.000 1.335 247 G CA -0.049 45.009 45.100 -0.071 0.000 0.982 247 G HN -0.069 nan 8.290 nan 0.000 0.473 248 N N 0.086 118.787 118.700 0.003 0.000 2.282 248 N HA 0.142 4.880 4.740 -0.003 0.000 0.185 248 N C 0.219 175.877 175.510 0.248 0.000 1.099 248 N CA 0.410 53.451 53.050 -0.015 0.000 0.878 248 N CB 0.388 38.840 38.487 -0.057 0.000 0.993 248 N HN 0.254 nan 8.380 nan 0.000 0.481 249 K N 1.346 121.939 120.400 0.320 0.000 2.205 249 K HA 0.108 4.426 4.320 -0.003 0.000 0.279 249 K C 1.076 177.956 176.600 0.467 0.000 1.027 249 K CA -0.422 56.056 56.287 0.318 0.000 0.932 249 K CB 2.042 34.635 32.500 0.154 0.000 1.032 249 K HN -0.059 nan 8.250 nan 0.000 0.466 250 L N 2.849 124.263 121.223 0.320 0.000 2.056 250 L HA -0.135 4.204 4.340 -0.003 0.000 0.207 250 L C 0.443 177.301 176.870 -0.021 0.000 1.078 250 L CA 1.966 56.863 54.840 0.096 0.000 0.749 250 L CB 0.020 42.109 42.059 0.050 0.000 0.901 250 L HN 0.587 nan 8.230 nan 0.000 0.433 251 Q N 1.599 121.352 119.800 -0.079 0.000 2.721 251 Q HA 0.308 4.647 4.340 -0.003 0.000 0.257 251 Q C -2.316 173.564 176.000 -0.200 0.000 1.070 251 Q CA -2.133 53.538 55.803 -0.220 0.000 0.910 251 Q CB 0.827 29.413 28.738 -0.255 0.000 1.163 251 Q HN 0.249 nan 8.270 nan 0.000 0.501 252 P HA -0.052 nan 4.420 nan 0.000 0.268 252 P C -0.402 176.789 177.300 -0.181 0.000 1.204 252 P CA 0.247 63.194 63.100 -0.256 0.000 0.768 252 P CB 0.677 32.109 31.700 -0.447 0.000 0.842 253 K N 2.041 122.387 120.400 -0.090 0.000 3.130 253 K HA -0.214 4.104 4.320 -0.003 0.000 0.282 253 K C 0.950 177.523 176.600 -0.045 0.000 1.145 253 K CA 0.728 56.988 56.287 -0.045 0.000 0.831 253 K CB -2.316 30.174 32.500 -0.016 0.000 1.226 253 K HN 0.959 nan 8.250 nan 0.000 0.478 254 G N 0.365 109.120 108.800 -0.076 0.000 2.168 254 G HA2 -0.348 3.610 3.960 -0.003 0.000 0.257 254 G HA3 -0.348 3.610 3.960 -0.003 0.000 0.257 254 G C -0.176 174.656 174.900 -0.114 0.000 0.997 254 G CA 0.952 45.998 45.100 -0.091 0.000 0.708 254 G HN 0.467 nan 8.290 nan 0.000 0.520 255 Q N -0.210 119.532 119.800 -0.097 0.000 2.309 255 Q HA 0.485 4.823 4.340 -0.003 0.000 0.264 255 Q C -0.206 175.752 176.000 -0.071 0.000 1.008 255 Q CA -0.942 54.849 55.803 -0.021 0.000 0.853 255 Q CB 1.369 30.188 28.738 0.135 0.000 1.314 255 Q HN 0.471 nan 8.270 nan 0.000 0.448 256 H N 1.472 120.594 119.070 0.086 0.000 2.722 256 H HA 0.023 4.578 4.556 -0.003 0.000 0.328 256 H C -0.393 174.962 175.328 0.045 0.000 1.067 256 H CA 0.579 56.654 56.048 0.045 0.000 1.447 256 H CB 0.726 30.564 29.762 0.125 0.000 1.469 256 H HN 0.717 nan 8.280 nan 0.000 0.544 257 Y N 0.542 120.574 120.300 -0.447 0.000 2.481 257 Y HA 0.389 4.937 4.550 -0.003 0.000 0.247 257 Y C 0.617 176.080 175.900 -0.729 0.000 1.151 257 Y CA 0.093 57.741 58.100 -0.753 0.000 1.238 257 Y CB 1.010 38.353 38.460 -1.862 0.000 1.179 257 Y HN 0.693 nan 8.280 nan 0.000 0.524 258 A N -0.196 122.170 122.820 -0.755 0.000 2.608 258 A HA 0.470 4.789 4.320 -0.003 0.000 0.292 258 A C -1.515 175.456 177.584 -1.021 0.000 1.066 258 A CA -0.871 50.691 52.037 -0.791 0.000 0.676 258 A CB 0.667 19.573 19.000 -0.156 0.000 1.277 258 A HN -0.004 nan 8.150 nan 0.000 0.413 259 N N 1.149 119.371 118.700 -0.798 0.000 2.521 259 N HA 0.517 5.255 4.740 -0.003 0.000 0.236 259 N C -0.208 175.215 175.510 -0.145 0.000 1.067 259 N CA -0.102 52.721 53.050 -0.378 0.000 0.939 259 N CB -0.323 38.105 38.487 -0.098 0.000 1.201 259 N HN 0.707 nan 8.380 nan 0.000 0.511 260 I N -1.630 118.851 120.570 -0.148 0.000 3.814 260 I HA 0.669 4.838 4.170 -0.003 0.000 0.268 260 I C -0.621 175.557 176.117 0.102 0.000 1.133 260 I CA -1.165 60.094 61.300 -0.068 0.000 1.236 260 I CB 1.169 38.965 38.000 -0.339 0.000 1.379 260 I HN 0.179 nan 8.210 nan 0.000 0.463 261 W N 2.061 123.344 121.300 -0.029 0.000 2.417 261 W HA 0.511 5.170 4.660 -0.002 0.000 0.317 261 W C -1.490 175.127 176.519 0.163 0.000 1.121 261 W CA -0.114 57.291 57.345 0.099 0.000 1.208 261 W CB 1.795 31.345 29.460 0.150 0.000 1.253 261 W HN 0.566 nan 8.180 nan 0.000 0.533 262 Q N 2.785 122.608 119.800 0.038 0.000 2.342 262 Q HA 0.731 5.070 4.340 -0.003 0.000 0.267 262 Q C 0.190 176.237 176.000 0.077 0.000 1.038 262 Q CA 0.058 55.974 55.803 0.189 0.000 0.832 262 Q CB 2.086 30.858 28.738 0.056 0.000 1.323 262 Q HN 0.813 nan 8.270 nan 0.000 0.448 263 G N 0.887 109.855 108.800 0.280 0.000 2.409 263 G HA2 -0.159 3.800 3.960 -0.003 0.000 0.421 263 G HA3 -0.159 3.800 3.960 -0.003 0.000 0.421 263 G C -1.290 173.804 174.900 0.323 0.000 1.259 263 G CA -0.924 44.314 45.100 0.231 0.000 1.011 263 G HN 0.626 nan 8.290 nan 0.000 0.497 264 E N -0.015 120.359 120.200 0.291 0.000 1.996 264 E HA 0.471 4.819 4.350 -0.003 0.000 0.280 264 E C -0.257 176.475 176.600 0.219 0.000 1.092 264 E CA -0.681 55.834 56.400 0.193 0.000 0.862 264 E CB 0.109 29.882 29.700 0.120 0.000 1.066 264 E HN 0.485 nan 8.360 nan 0.000 0.396 265 F N 7.041 126.859 119.950 -0.220 0.000 2.484 265 F HA 0.214 4.740 4.527 -0.003 0.000 0.360 265 F C -1.580 173.762 175.800 -0.763 0.000 1.101 265 F CA -1.743 55.747 58.000 -0.850 0.000 1.251 265 F CB 1.076 39.298 39.000 -1.296 0.000 1.132 265 F HN 0.421 nan 8.300 nan 0.000 0.570 266 P HA 0.018 nan 4.420 nan 0.000 0.266 266 P C 0.881 177.960 177.300 -0.368 0.000 1.381 266 P CA 0.473 62.557 63.100 -1.693 0.000 0.940 266 P CB 0.124 30.605 31.700 -2.031 0.000 1.435 267 V N -2.196 117.622 119.914 -0.161 0.000 2.649 267 V HA 0.119 4.237 4.120 -0.003 0.000 0.248 267 V C 0.832 177.012 176.094 0.144 0.000 1.054 267 V CA 1.565 63.863 62.300 -0.004 0.000 1.073 267 V CB -1.674 30.128 31.823 -0.034 0.000 0.699 267 V HN 0.259 nan 8.190 nan 0.000 0.463 268 T N 0.106 114.827 114.554 0.279 0.000 2.937 268 T HA 0.464 4.813 4.350 -0.003 0.000 0.297 268 T C -0.937 173.856 174.700 0.154 0.000 0.991 268 T CA -0.414 61.796 62.100 0.184 0.000 0.990 268 T CB 1.511 70.433 68.868 0.092 0.000 0.991 268 T HN 0.288 nan 8.240 nan 0.000 0.440 269 N N 2.440 120.973 118.700 -0.279 0.000 2.469 269 N HA 0.227 4.965 4.740 -0.003 0.000 0.253 269 N C 1.329 176.587 175.510 -0.421 0.000 0.970 269 N CA -0.342 52.178 53.050 -0.884 0.000 0.940 269 N CB 1.915 39.560 38.487 -1.403 0.000 1.128 269 N HN 0.876 nan 8.380 nan 0.000 0.503 270 T N 0.244 114.616 114.554 -0.303 0.000 3.035 270 T HA 0.079 4.427 4.350 -0.003 0.000 0.268 270 T C 1.260 175.857 174.700 -0.173 0.000 1.109 270 T CA 0.722 62.723 62.100 -0.166 0.000 1.119 270 T CB -0.425 68.390 68.868 -0.088 0.000 0.900 270 T HN 0.660 nan 8.240 nan 0.000 0.503 271 G N 1.539 110.202 108.800 -0.228 0.000 2.198 271 G HA2 -0.340 3.619 3.960 -0.003 0.000 0.260 271 G HA3 -0.340 3.619 3.960 -0.003 0.000 0.260 271 G C 0.452 175.248 174.900 -0.174 0.000 1.025 271 G CA 0.673 45.660 45.100 -0.190 0.000 0.769 271 G HN 0.658 nan 8.290 nan 0.000 0.507 272 E N 0.393 120.496 120.200 -0.161 0.000 2.130 272 E HA -0.221 4.128 4.350 -0.003 0.000 0.196 272 E C 2.008 178.453 176.600 -0.259 0.000 0.998 272 E CA 1.699 58.016 56.400 -0.137 0.000 0.806 272 E CB -0.104 29.566 29.700 -0.049 0.000 0.738 272 E HN 0.644 nan 8.360 nan 0.000 0.459 273 D N -1.647 118.499 120.400 -0.424 0.000 2.349 273 D HA 0.033 4.671 4.640 -0.003 0.000 0.224 273 D C 1.216 177.496 176.300 -0.035 0.000 1.029 273 D CA 0.893 54.602 54.000 -0.486 0.000 0.879 273 D CB 0.374 40.856 40.800 -0.530 0.000 0.906 273 D HN 0.349 nan 8.370 nan 0.000 0.528 274 G N -1.179 107.501 108.800 -0.201 0.000 2.201 274 G HA2 -0.157 3.801 3.960 -0.003 0.000 0.212 274 G HA3 -0.157 3.801 3.960 -0.003 0.000 0.212 274 G C -0.129 174.167 174.900 -1.007 0.000 0.994 274 G CA -0.178 44.593 45.100 -0.548 0.000 0.644 274 G HN 0.268 nan 8.290 nan 0.000 0.508 275 F N 0.311 120.246 119.950 -0.024 0.000 2.607 275 F HA 0.523 5.048 4.527 -0.002 0.000 0.322 275 F C 0.906 176.663 175.800 -0.072 0.000 1.176 275 F CA -0.784 57.203 58.000 -0.023 0.000 0.977 275 F CB 1.623 40.642 39.000 0.033 0.000 1.242 275 F HN -0.033 nan 8.300 nan 0.000 0.465 276 Q N 1.769 121.590 119.800 0.034 0.000 2.062 276 Q HA 0.137 4.475 4.340 -0.003 0.000 0.196 276 Q C 1.544 177.507 176.000 -0.061 0.000 0.967 276 Q CA 1.089 56.858 55.803 -0.056 0.000 0.832 276 Q CB 0.180 28.869 28.738 -0.082 0.000 0.899 276 Q HN 0.916 nan 8.270 nan 0.000 0.442 277 G N 0.439 109.164 108.800 -0.125 0.000 2.829 277 G HA2 0.183 4.142 3.960 -0.003 0.000 0.173 277 G HA3 0.183 4.142 3.960 -0.003 0.000 0.173 277 G C -0.052 174.530 174.900 -0.529 0.000 1.476 277 G CA 0.106 44.876 45.100 -0.549 0.000 1.072 277 G HN 0.298 nan 8.290 nan 0.000 0.577 278 T N -1.871 112.449 114.554 -0.390 0.000 2.813 278 T HA 0.568 4.916 4.350 -0.003 0.000 0.297 278 T C 0.128 174.721 174.700 -0.179 0.000 1.036 278 T CA 0.207 62.226 62.100 -0.135 0.000 1.044 278 T CB 1.299 70.206 68.868 0.065 0.000 0.993 278 T HN 1.027 nan 8.240 nan 0.000 0.535 279 A N 1.757 124.236 122.820 -0.569 0.000 2.350 279 A HA 0.805 5.124 4.320 -0.003 0.000 0.318 279 A C -2.759 174.117 177.584 -1.179 0.000 1.132 279 A CA -2.514 48.792 52.037 -1.219 0.000 0.811 279 A CB 0.466 18.537 19.000 -1.549 0.000 1.313 279 A HN 0.671 nan 8.150 nan 0.000 0.454 280 P HA 0.049 nan 4.420 nan 0.000 0.266 280 P C 1.263 178.279 177.300 -0.474 0.000 1.193 280 P CA 0.277 62.995 63.100 -0.636 0.000 0.770 280 P CB 0.374 31.865 31.700 -0.349 0.000 0.836 281 V N -0.501 119.148 119.914 -0.442 0.000 2.867 281 V HA -0.157 3.961 4.120 -0.003 0.000 0.260 281 V C 0.992 176.914 176.094 -0.286 0.000 1.099 281 V CA 2.064 64.159 62.300 -0.342 0.000 1.122 281 V CB -1.332 30.258 31.823 -0.388 0.000 0.708 281 V HN 0.517 nan 8.190 nan 0.000 0.490 282 D N 0.633 120.740 120.400 -0.488 0.000 2.388 282 D HA 0.398 5.036 4.640 -0.003 0.000 0.221 282 D C 0.698 176.883 176.300 -0.192 0.000 1.133 282 D CA 0.341 54.078 54.000 -0.439 0.000 0.831 282 D CB 0.041 40.502 40.800 -0.565 0.000 0.962 282 D HN 0.658 nan 8.370 nan 0.000 0.502 283 A N 0.127 122.865 122.820 -0.137 0.000 2.332 283 A HA 0.568 4.887 4.320 -0.003 0.000 0.258 283 A C -0.116 177.517 177.584 0.081 0.000 1.087 283 A CA -0.345 51.579 52.037 -0.188 0.000 0.802 283 A CB -0.075 18.657 19.000 -0.448 0.000 1.042 283 A HN 0.154 nan 8.150 nan 0.000 0.489 284 F N -2.441 117.514 119.950 0.009 0.000 2.183 284 F HA -0.122 4.403 4.527 -0.003 0.000 0.318 284 F C -2.435 173.311 175.800 -0.090 0.000 1.271 284 F CA 0.396 58.350 58.000 -0.075 0.000 0.912 284 F CB -1.436 37.499 39.000 -0.108 0.000 4.135 284 F HN 0.465 nan 8.300 nan 0.000 0.137 285 P HA 0.230 nan 4.420 nan 0.000 0.272 285 P C -2.376 174.731 177.300 -0.322 0.000 1.223 285 P CA -0.852 62.078 63.100 -0.284 0.000 0.784 285 P CB 0.348 31.664 31.700 -0.640 0.000 0.923 286 P HA 0.072 nan 4.420 nan 0.000 0.274 286 P C -0.429 176.704 177.300 -0.278 0.000 1.237 286 P CA -0.166 62.503 63.100 -0.718 0.000 0.793 286 P CB 0.476 31.681 31.700 -0.826 0.000 0.977 287 N N -0.017 118.558 118.700 -0.209 0.000 2.374 287 N HA 0.061 4.799 4.740 -0.003 0.000 0.284 287 N C 1.510 176.934 175.510 -0.144 0.000 1.280 287 N CA 0.097 53.091 53.050 -0.093 0.000 0.963 287 N CB -1.107 37.321 38.487 -0.098 0.000 1.141 287 N HN 0.434 nan 8.380 nan 0.000 0.565 288 G N -1.779 106.903 108.800 -0.196 0.000 2.509 288 G HA2 -0.176 3.782 3.960 -0.003 0.000 0.218 288 G HA3 -0.176 3.782 3.960 -0.003 0.000 0.218 288 G C 0.301 175.127 174.900 -0.124 0.000 1.124 288 G CA 0.551 45.533 45.100 -0.196 0.000 0.776 288 G HN 0.554 nan 8.290 nan 0.000 0.547 289 Y N -0.167 120.025 120.300 -0.180 0.000 2.457 289 Y HA 0.357 4.905 4.550 -0.003 0.000 0.263 289 Y C 1.979 177.762 175.900 -0.195 0.000 1.164 289 Y CA -0.898 57.077 58.100 -0.209 0.000 1.274 289 Y CB 0.134 38.420 38.460 -0.288 0.000 1.097 289 Y HN 0.253 nan 8.280 nan 0.000 0.523 290 G N 0.277 109.038 108.800 -0.066 0.000 2.141 290 G HA2 -0.231 3.728 3.960 -0.003 0.000 0.231 290 G HA3 -0.231 3.728 3.960 -0.003 0.000 0.231 290 G C -0.153 174.634 174.900 -0.190 0.000 0.984 290 G CA -0.164 44.862 45.100 -0.123 0.000 0.660 290 G HN 0.215 nan 8.290 nan 0.000 0.525 291 L N 0.005 121.098 121.223 -0.217 0.000 2.325 291 L HA 0.670 5.009 4.340 -0.003 0.000 0.279 291 L C 0.120 176.826 176.870 -0.273 0.000 1.054 291 L CA -1.228 53.505 54.840 -0.179 0.000 0.804 291 L CB 0.920 42.890 42.059 -0.150 0.000 1.200 291 L HN 0.074 nan 8.230 nan 0.000 0.436 292 Y N 1.692 121.946 120.300 -0.076 0.000 2.377 292 Y HA 0.276 4.824 4.550 -0.003 0.000 0.339 292 Y C 0.686 176.620 175.900 0.056 0.000 1.011 292 Y CA -0.896 57.221 58.100 0.028 0.000 1.093 292 Y CB 1.233 39.766 38.460 0.121 0.000 1.201 292 Y HN 0.600 nan 8.280 nan 0.000 0.455 293 N N 1.714 120.532 118.700 0.198 0.000 2.735 293 N HA -0.253 4.485 4.740 -0.003 0.000 0.248 293 N C 0.856 176.450 175.510 0.139 0.000 1.083 293 N CA 0.812 53.954 53.050 0.154 0.000 0.703 293 N CB -0.846 37.730 38.487 0.148 0.000 1.005 293 N HN 0.734 nan 8.380 nan 0.000 0.550 294 I N 0.066 120.697 120.570 0.102 0.000 2.439 294 I HA -0.104 4.065 4.170 -0.003 0.000 0.251 294 I C 1.048 177.292 176.117 0.213 0.000 1.139 294 I CA 0.889 62.230 61.300 0.067 0.000 1.438 294 I CB 0.298 38.188 38.000 -0.184 0.000 1.085 294 I HN 0.191 nan 8.210 nan 0.000 0.427 295 V N -0.606 119.419 119.914 0.184 0.000 2.630 295 V HA 0.889 5.007 4.120 -0.003 0.000 0.305 295 V C 0.426 176.582 176.094 0.103 0.000 1.046 295 V CA -0.253 62.160 62.300 0.188 0.000 0.934 295 V CB 0.408 32.359 31.823 0.213 0.000 1.003 295 V HN 0.633 nan 8.190 nan 0.000 0.451 296 G N 2.780 111.586 108.800 0.011 0.000 2.796 296 G HA2 -0.012 3.946 3.960 -0.003 0.000 0.226 296 G HA3 -0.012 3.946 3.960 -0.003 0.000 0.226 296 G C 0.072 174.967 174.900 -0.008 0.000 1.381 296 G CA 1.069 46.139 45.100 -0.050 0.000 0.867 296 G HN 2.237 nan 8.290 nan 0.000 0.552 297 N N -2.096 116.623 118.700 0.032 0.000 2.639 297 N HA -0.033 4.706 4.740 -0.003 0.000 0.188 297 N C 0.712 176.340 175.510 0.197 0.000 0.541 297 N CA 3.686 56.806 53.050 0.118 0.000 1.646 297 N CB -1.471 37.044 38.487 0.046 0.000 1.456 297 N HN 2.475 nan 8.380 nan 0.000 0.391 298 A N -0.969 121.938 122.820 0.146 0.000 2.312 298 A HA 0.562 4.881 4.320 -0.003 0.000 0.326 298 A C -0.505 177.155 177.584 0.126 0.000 1.172 298 A CA -0.262 51.880 52.037 0.174 0.000 0.821 298 A CB 0.131 19.235 19.000 0.174 0.000 1.166 298 A HN 0.405 nan 8.150 nan 0.000 0.493 299 W N 0.807 122.113 121.300 0.010 0.000 2.160 299 W HA 0.301 4.960 4.660 -0.003 0.000 0.352 299 W C 0.516 177.003 176.519 -0.052 0.000 1.288 299 W CA 0.935 58.242 57.345 -0.063 0.000 1.279 299 W CB 0.468 29.812 29.460 -0.193 0.000 1.181 299 W HN 0.594 nan 8.180 nan 0.000 0.593 300 E N 1.360 121.705 120.200 0.242 0.000 2.241 300 E HA 0.136 4.485 4.350 -0.003 0.000 0.263 300 E C -1.293 175.389 176.600 0.136 0.000 0.882 300 E CA -0.876 55.655 56.400 0.219 0.000 0.769 300 E CB 0.949 30.883 29.700 0.390 0.000 1.185 300 E HN 0.313 nan 8.360 nan 0.000 0.415 301 W N 2.290 123.719 121.300 0.215 0.000 2.158 301 W HA 0.114 4.773 4.660 -0.003 0.000 0.339 301 W C 1.044 177.651 176.519 0.146 0.000 1.294 301 W CA 0.144 57.591 57.345 0.170 0.000 1.231 301 W CB 0.854 30.406 29.460 0.153 0.000 1.143 301 W HN 0.417 nan 8.180 nan 0.000 0.571 302 T N -2.269 112.574 114.554 0.482 0.000 2.888 302 T HA 0.319 4.667 4.350 -0.003 0.000 0.288 302 T C 0.890 175.854 174.700 0.440 0.000 1.063 302 T CA -0.288 62.023 62.100 0.351 0.000 1.010 302 T CB 1.318 70.329 68.868 0.238 0.000 1.214 302 T HN 0.396 nan 8.240 nan 0.000 0.533 303 S N -0.790 115.101 115.700 0.318 0.000 2.489 303 S HA 0.083 4.551 4.470 -0.003 0.000 0.228 303 S C 0.092 174.824 174.600 0.221 0.000 0.995 303 S CA 0.006 58.418 58.200 0.353 0.000 0.934 303 S CB -0.702 62.606 63.200 0.180 0.000 0.771 303 S HN 0.752 nan 8.310 nan 0.000 0.522 304 D N 1.604 122.108 120.400 0.173 0.000 2.424 304 D HA 0.267 4.905 4.640 -0.003 0.000 0.244 304 D C -0.462 175.872 176.300 0.057 0.000 1.134 304 D CA -0.081 53.986 54.000 0.113 0.000 0.881 304 D CB 0.236 41.140 40.800 0.173 0.000 1.191 304 D HN 0.437 nan 8.370 nan 0.000 0.445 305 W N 1.963 123.301 121.300 0.062 0.000 2.170 305 W HA 0.072 4.731 4.660 -0.003 0.000 0.342 305 W C 0.696 177.304 176.519 0.148 0.000 1.294 305 W CA -0.919 56.453 57.345 0.045 0.000 1.246 305 W CB 0.435 29.904 29.460 0.014 0.000 1.156 305 W HN 0.294 nan 8.180 nan 0.000 0.572 306 W N 4.444 125.919 121.300 0.292 0.000 2.287 306 W HA 0.398 5.057 4.660 -0.003 0.000 0.313 306 W C -0.820 175.765 176.519 0.110 0.000 1.267 306 W CA -0.017 57.424 57.345 0.160 0.000 1.201 306 W CB 1.388 30.909 29.460 0.101 0.000 1.196 306 W HN 0.222 nan 8.180 nan 0.000 0.536 307 T N 3.964 118.251 114.554 -0.445 0.000 2.883 307 T HA 0.332 4.680 4.350 -0.003 0.000 0.301 307 T C 0.248 174.316 174.700 -1.054 0.000 1.158 307 T CA -0.394 61.350 62.100 -0.592 0.000 1.007 307 T CB 1.374 70.102 68.868 -0.234 0.000 1.186 307 T HN 0.500 nan 8.240 nan 0.000 0.499 308 V N 0.536 119.878 119.914 -0.954 0.000 3.578 308 V HA 0.508 4.627 4.120 -0.003 0.000 0.290 308 V C 0.154 175.590 176.094 -1.097 0.000 1.376 308 V CA 0.097 61.810 62.300 -0.979 0.000 1.083 308 V CB -0.591 30.836 31.823 -0.661 0.000 0.911 308 V HN 0.773 nan 8.190 nan 0.000 0.433 309 H N 2.696 121.341 119.070 -0.709 0.000 2.641 309 H HA 0.598 5.153 4.556 -0.003 0.000 0.295 309 H C -0.716 174.289 175.328 -0.539 0.000 1.070 309 H CA -0.239 55.507 56.048 -0.505 0.000 1.257 309 H CB 0.387 29.992 29.762 -0.262 0.000 1.393 309 H HN 0.521 nan 8.280 nan 0.000 0.464 310 H N 0.959 120.019 119.070 -0.017 0.000 2.572 310 H HA 0.245 4.799 4.556 -0.003 0.000 0.359 310 H C 0.287 175.601 175.328 -0.023 0.000 1.134 310 H CA -0.739 55.286 56.048 -0.037 0.000 1.187 310 H CB 1.745 31.464 29.762 -0.073 0.000 1.597 310 H HN 0.521 nan 8.280 nan 0.000 0.524 311 S N 0.219 115.975 115.700 0.094 0.000 2.652 311 S HA 0.172 4.641 4.470 -0.003 0.000 0.270 311 S C 1.378 175.991 174.600 0.022 0.000 1.243 311 S CA -0.459 57.764 58.200 0.038 0.000 0.999 311 S CB 1.333 64.542 63.200 0.015 0.000 0.973 311 S HN 0.518 nan 8.310 nan 0.000 0.544 312 V N -1.971 117.944 119.914 0.001 0.000 3.573 312 V HA 0.091 4.209 4.120 -0.003 0.000 0.270 312 V C 0.821 176.898 176.094 -0.029 0.000 1.221 312 V CA 0.253 62.543 62.300 -0.018 0.000 1.163 312 V CB -1.758 30.055 31.823 -0.017 0.000 0.847 312 V HN 0.934 nan 8.190 nan 0.000 0.468 313 E N 1.182 121.369 120.200 -0.022 0.000 2.392 313 E HA 0.119 4.467 4.350 -0.003 0.000 0.264 313 E C -0.579 175.997 176.600 -0.039 0.000 1.024 313 E CA -0.409 55.975 56.400 -0.026 0.000 0.903 313 E CB 0.511 30.201 29.700 -0.017 0.000 0.963 313 E HN 0.663 nan 8.360 nan 0.000 0.432 314 E N 1.825 122.000 120.200 -0.042 0.000 2.384 314 E HA 0.100 4.448 4.350 -0.003 0.000 0.266 314 E C -0.234 176.339 176.600 -0.044 0.000 1.012 314 E CA 0.236 56.604 56.400 -0.053 0.000 0.901 314 E CB 0.947 30.619 29.700 -0.046 0.000 0.967 314 E HN 0.682 nan 8.360 nan 0.000 0.435 315 T N -0.082 114.440 114.554 -0.054 0.000 2.901 315 T HA 0.577 4.925 4.350 -0.003 0.000 0.293 315 T C -1.022 173.657 174.700 -0.034 0.000 1.084 315 T CA -1.029 61.049 62.100 -0.036 0.000 1.008 315 T CB 1.239 70.088 68.868 -0.031 0.000 1.170 315 T HN 0.214 nan 8.240 nan 0.000 0.509 316 L N 2.115 123.326 121.223 -0.020 0.000 2.349 316 L HA 0.562 4.901 4.340 -0.003 0.000 0.278 316 L C -0.236 176.628 176.870 -0.011 0.000 0.996 316 L CA 0.040 54.870 54.840 -0.017 0.000 0.825 316 L CB 0.681 42.732 42.059 -0.013 0.000 1.243 316 L HN 0.840 nan 8.230 nan 0.000 0.412 317 N N 3.418 122.110 118.700 -0.014 0.000 2.705 317 N HA -0.146 4.592 4.740 -0.003 0.000 0.255 317 N C -2.313 173.196 175.510 -0.002 0.000 1.008 317 N CA 0.803 53.842 53.050 -0.018 0.000 0.742 317 N CB -1.222 37.249 38.487 -0.026 0.000 0.906 317 N HN 0.550 nan 8.380 nan 0.000 0.541 318 P HA 0.067 nan 4.420 nan 0.000 0.269 318 P C 0.452 177.776 177.300 0.040 0.000 1.209 318 P CA 0.095 63.210 63.100 0.024 0.000 0.776 318 P CB 0.907 32.620 31.700 0.020 0.000 0.876 319 K N 1.179 121.610 120.400 0.052 0.000 2.358 319 K HA 0.294 4.612 4.320 -0.003 0.000 0.200 319 K C 0.983 177.643 176.600 0.100 0.000 1.030 319 K CA 0.243 56.572 56.287 0.070 0.000 1.097 319 K CB 0.267 32.807 32.500 0.067 0.000 0.862 319 K HN 0.861 nan 8.250 nan 0.000 0.534 320 G N 3.117 111.977 108.800 0.100 0.000 2.760 320 G HA2 -0.191 3.767 3.960 -0.003 0.000 0.246 320 G HA3 -0.191 3.767 3.960 -0.003 0.000 0.246 320 G C -2.753 172.235 174.900 0.148 0.000 1.359 320 G CA -1.086 44.091 45.100 0.129 0.000 0.861 320 G HN 0.001 nan 8.290 nan 0.000 0.541 321 P HA 0.267 nan 4.420 nan 0.000 0.272 321 P C -1.736 175.690 177.300 0.211 0.000 1.223 321 P CA -0.952 62.233 63.100 0.142 0.000 0.784 321 P CB 0.678 32.437 31.700 0.099 0.000 0.923 322 P HA -0.038 nan 4.420 nan 0.000 0.233 322 P C 0.205 177.568 177.300 0.104 0.000 1.167 322 P CA 0.815 64.012 63.100 0.161 0.000 0.770 322 P CB 0.319 32.065 31.700 0.077 0.000 0.837 323 S N -2.015 113.595 115.700 -0.150 0.000 2.627 323 S HA 0.827 5.295 4.470 -0.003 0.000 0.283 323 S C -0.271 173.756 174.600 -0.955 0.000 1.127 323 S CA -0.196 57.614 58.200 -0.650 0.000 0.863 323 S CB 2.257 65.230 63.200 -0.379 0.000 1.121 323 S HN 0.305 nan 8.310 nan 0.000 0.479 324 G N 0.240 108.135 108.800 -1.508 0.000 2.320 324 G HA2 0.420 4.379 3.960 -0.003 0.000 0.296 324 G HA3 0.420 4.379 3.960 -0.003 0.000 0.296 324 G C -0.651 173.629 174.900 -1.035 0.000 1.306 324 G CA -0.242 44.305 45.100 -0.922 0.000 0.836 324 G HN 0.913 nan 8.290 nan 0.000 0.517 325 K N -1.378 118.822 120.400 -0.333 0.000 2.425 325 K HA 0.334 4.652 4.320 -0.003 0.000 0.201 325 K C -0.650 176.056 176.600 0.177 0.000 1.128 325 K CA -0.017 56.201 56.287 -0.115 0.000 1.000 325 K CB 0.970 33.422 32.500 -0.079 0.000 0.961 325 K HN 0.282 nan 8.250 nan 0.000 0.555 326 D N 1.277 121.835 120.400 0.262 0.000 2.457 326 D HA 0.317 4.955 4.640 -0.003 0.000 0.240 326 D C -0.556 175.929 176.300 0.308 0.000 1.041 326 D CA -0.562 53.557 54.000 0.199 0.000 0.861 326 D CB 1.867 42.657 40.800 -0.015 0.000 1.394 326 D HN -0.056 nan 8.370 nan 0.000 0.473 327 R N 0.335 120.888 120.500 0.088 0.000 2.536 327 R HA 0.479 4.817 4.340 -0.003 0.000 0.279 327 R C -0.403 176.059 176.300 0.270 0.000 1.001 327 R CA -0.862 55.240 56.100 0.003 0.000 1.027 327 R CB 1.314 31.279 30.300 -0.558 0.000 1.096 327 R HN 0.192 nan 8.270 nan 0.000 0.502 328 V N 3.232 123.336 119.914 0.317 0.000 2.530 328 V HA 0.150 4.269 4.120 -0.003 0.000 0.282 328 V C 0.598 176.842 176.094 0.250 0.000 1.048 328 V CA -0.165 62.336 62.300 0.335 0.000 0.997 328 V CB 0.688 32.715 31.823 0.341 0.000 0.987 328 V HN 0.658 nan 8.190 nan 0.000 0.477 329 K N 4.603 125.026 120.400 0.039 0.000 2.267 329 K HA 0.795 5.113 4.320 -0.003 0.000 0.246 329 K C -1.108 175.511 176.600 0.031 0.000 0.954 329 K CA -1.184 55.054 56.287 -0.082 0.000 0.824 329 K CB 2.351 34.573 32.500 -0.463 0.000 1.167 329 K HN 0.307 nan 8.250 nan 0.000 0.431 330 K N 0.093 120.459 120.400 -0.057 0.000 2.482 330 K HA 0.431 4.749 4.320 -0.003 0.000 0.257 330 K C 0.228 176.609 176.600 -0.364 0.000 0.969 330 K CA -0.359 55.696 56.287 -0.387 0.000 0.842 330 K CB 1.722 33.261 32.500 -1.601 0.000 1.359 330 K HN 0.972 nan 8.250 nan 0.000 0.441 331 G N 0.171 108.743 108.800 -0.380 0.000 2.213 331 G HA2 -0.171 3.787 3.960 -0.003 0.000 0.236 331 G HA3 -0.171 3.787 3.960 -0.003 0.000 0.236 331 G C 0.559 175.181 174.900 -0.463 0.000 0.991 331 G CA 0.400 45.439 45.100 -0.101 0.000 0.629 331 G HN 1.323 nan 8.290 nan 0.000 0.517 332 G N -1.094 106.828 108.800 -1.463 0.000 2.796 332 G HA2 0.385 4.343 3.960 -0.003 0.000 0.226 332 G HA3 0.385 4.343 3.960 -0.003 0.000 0.226 332 G C 0.221 174.523 174.900 -0.996 0.000 1.381 332 G CA 1.109 45.247 45.100 -1.603 0.000 0.867 332 G HN 2.572 nan 8.290 nan 0.000 0.552 333 S N -2.142 113.196 115.700 -0.604 0.000 2.776 333 S HA 0.661 5.129 4.470 -0.003 0.000 0.292 333 S C 0.776 175.307 174.600 -0.114 0.000 1.187 333 S CA 0.346 58.368 58.200 -0.296 0.000 0.834 333 S CB 0.759 63.796 63.200 -0.271 0.000 1.199 333 S HN 2.183 nan 8.310 nan 0.000 0.514 334 Y N 0.301 120.619 120.300 0.031 0.000 2.556 334 Y HA 0.250 4.799 4.550 -0.002 0.000 0.290 334 Y C 0.891 176.905 175.900 0.191 0.000 1.149 334 Y CA 0.029 58.178 58.100 0.081 0.000 1.329 334 Y CB -0.458 38.066 38.460 0.108 0.000 0.975 334 Y HN 0.286 nan 8.280 nan 0.000 0.561 338 R N 1.786 122.196 120.500 -0.151 0.000 2.153 338 R HA -0.177 4.161 4.340 -0.003 0.000 0.252 338 R C 1.848 178.089 176.300 -0.098 0.000 1.158 338 R CA 2.712 58.684 56.100 -0.213 0.000 0.975 338 R CB -0.464 29.613 30.300 -0.371 0.000 0.871 338 R HN 0.535 nan 8.270 nan 0.000 0.450 339 S N -2.177 113.614 115.700 0.151 0.000 2.453 339 S HA -0.010 4.459 4.470 -0.003 0.000 0.231 339 S C 0.270 174.564 174.600 -0.510 0.000 1.005 339 S CA 0.219 58.325 58.200 -0.157 0.000 0.949 339 S CB -0.201 62.879 63.200 -0.201 0.000 0.774 339 S HN 0.345 nan 8.310 nan 0.000 0.510 343 R N 1.621 122.038 120.500 -0.140 0.000 2.577 343 R HA 0.150 4.489 4.340 -0.003 0.000 0.344 343 R C -0.201 175.949 176.300 -0.251 0.000 1.037 343 R CA 0.091 56.081 56.100 -0.184 0.000 1.102 343 R CB 0.252 30.602 30.300 0.083 0.000 1.313 343 R HN 0.435 nan 8.270 nan 0.000 0.561 344 Y N -0.504 119.743 120.300 -0.089 0.000 2.775 344 Y HA 0.415 4.963 4.550 -0.002 0.000 0.349 344 Y C -0.132 175.819 175.900 0.086 0.000 1.094 344 Y CA -0.846 57.227 58.100 -0.046 0.000 1.467 344 Y CB -0.260 38.200 38.460 0.000 0.000 1.272 344 Y HN -0.296 nan 8.280 nan 0.000 0.515 345 R N -0.936 119.482 120.500 -0.136 0.000 2.664 345 R HA 0.363 4.701 4.340 -0.003 0.000 0.286 345 R C 0.187 176.463 176.300 -0.041 0.000 0.967 345 R CA -0.592 55.415 56.100 -0.155 0.000 0.933 345 R CB 1.131 31.158 30.300 -0.456 0.000 1.146 345 R HN 0.388 nan 8.270 nan 0.000 0.468 346 c N 1.111 119.702 118.600 -0.016 0.000 2.422 346 c HA -0.126 4.442 4.570 -0.003 0.000 0.279 346 c C 2.399 176.578 174.090 0.148 0.000 1.305 346 c CA 1.415 57.829 56.329 0.142 0.000 1.757 346 c CB -0.887 41.657 42.510 0.056 0.000 1.962 346 c HN 0.938 nan 8.230 nan 0.000 0.499 347 A N 0.234 123.056 122.820 0.003 0.000 2.119 347 A HA 0.475 4.793 4.320 -0.003 0.000 0.216 347 A C 1.345 178.925 177.584 -0.008 0.000 1.152 347 A CA 0.925 52.962 52.037 -0.000 0.000 0.708 347 A CB -0.434 18.521 19.000 -0.075 0.000 0.805 347 A HN 0.548 nan 8.150 nan 0.000 0.460 348 A N 0.661 123.457 122.820 -0.041 0.000 2.386 348 A HA 0.553 4.871 4.320 -0.003 0.000 0.246 348 A C 0.578 178.221 177.584 0.097 0.000 1.089 348 A CA 0.167 52.195 52.037 -0.014 0.000 0.790 348 A CB 0.126 19.072 19.000 -0.090 0.000 1.042 348 A HN 0.780 nan 8.150 nan 0.000 0.497 349 R N -0.365 120.253 120.500 0.197 0.000 2.634 349 R HA 0.690 5.028 4.340 -0.003 0.000 0.263 349 R C -1.301 175.227 176.300 0.379 0.000 1.060 349 R CA -0.550 55.734 56.100 0.307 0.000 0.898 349 R CB 0.920 31.399 30.300 0.299 0.000 1.253 349 R HN 0.595 nan 8.270 nan 0.000 0.461 350 S N 0.403 116.227 115.700 0.207 0.000 2.819 350 S HA 0.519 4.987 4.470 -0.003 0.000 0.299 350 S C -1.751 172.536 174.600 -0.522 0.000 1.192 350 S CA -0.783 57.252 58.200 -0.275 0.000 0.847 350 S CB 2.047 64.948 63.200 -0.499 0.000 1.224 350 S HN 0.710 nan 8.310 nan 0.000 0.537 351 Q N 0.850 120.162 119.800 -0.814 0.000 2.482 351 Q HA 0.586 4.924 4.340 -0.003 0.000 0.286 351 Q C -2.009 173.676 176.000 -0.526 0.000 1.007 351 Q CA -0.562 54.839 55.803 -0.670 0.000 0.801 351 Q CB 1.579 29.619 28.738 -1.164 0.000 1.455 351 Q HN 0.789 nan 8.270 nan 0.000 0.398 352 N N -0.296 118.256 118.700 -0.247 0.000 2.591 352 N HA 0.409 5.147 4.740 -0.003 0.000 0.263 352 N C -1.411 174.155 175.510 0.093 0.000 1.308 352 N CA -0.495 52.483 53.050 -0.120 0.000 0.837 352 N CB 2.062 40.474 38.487 -0.124 0.000 1.548 352 N HN 0.783 nan 8.380 nan 0.000 0.493 353 T N -1.271 113.320 114.554 0.062 0.000 2.932 353 T HA 0.130 4.478 4.350 -0.003 0.000 0.312 353 T C -1.719 173.060 174.700 0.132 0.000 1.071 353 T CA -0.930 61.219 62.100 0.082 0.000 1.128 353 T CB 0.804 69.705 68.868 0.055 0.000 0.984 353 T HN 0.308 nan 8.240 nan 0.000 0.549 354 P HA -0.081 nan 4.420 nan 0.000 0.225 354 P C 0.730 178.052 177.300 0.037 0.000 1.148 354 P CA 1.039 64.032 63.100 -0.178 0.000 0.779 354 P CB -0.026 31.449 31.700 -0.376 0.000 0.780 355 D N -1.630 118.860 120.400 0.151 0.000 2.328 355 D HA 0.036 4.674 4.640 -0.003 0.000 0.221 355 D C 0.253 176.740 176.300 0.312 0.000 1.072 355 D CA -0.127 54.037 54.000 0.274 0.000 0.850 355 D CB -0.511 40.506 40.800 0.361 0.000 0.922 355 D HN -0.070 nan 8.370 nan 0.000 0.516 356 S N -0.085 115.793 115.700 0.298 0.000 2.592 356 S HA 0.552 5.020 4.470 -0.003 0.000 0.271 356 S C 0.128 174.970 174.600 0.404 0.000 1.326 356 S CA -0.510 57.869 58.200 0.298 0.000 1.024 356 S CB 1.052 64.400 63.200 0.248 0.000 0.921 356 S HN 0.482 nan 8.310 nan 0.000 0.527 357 S N -0.102 115.797 115.700 0.332 0.000 2.550 357 S HA 0.895 5.363 4.470 -0.003 0.000 0.270 357 S C -0.978 173.797 174.600 0.290 0.000 1.145 357 S CA -0.785 57.623 58.200 0.347 0.000 0.852 357 S CB 1.668 65.116 63.200 0.413 0.000 1.119 357 S HN 1.145 nan 8.310 nan 0.000 0.465 358 A N 0.835 123.759 122.820 0.173 0.000 2.610 358 A HA 0.780 5.098 4.320 -0.003 0.000 0.291 358 A C 0.434 177.914 177.584 -0.174 0.000 1.086 358 A CA -0.188 51.889 52.037 0.067 0.000 0.677 358 A CB 0.713 19.550 19.000 -0.271 0.000 1.278 358 A HN 1.872 nan 8.150 nan 0.000 0.414 359 S N 0.221 115.930 115.700 0.016 0.000 2.660 359 S HA -0.054 4.414 4.470 -0.003 0.000 0.228 359 S C 0.562 175.367 174.600 0.342 0.000 0.966 359 S CA 1.168 59.375 58.200 0.012 0.000 0.940 359 S CB -0.549 62.947 63.200 0.495 0.000 0.773 359 S HN 1.055 nan 8.310 nan 0.000 0.535 360 N N 0.389 119.275 118.700 0.310 0.000 2.241 360 N HA 0.223 4.961 4.740 -0.003 0.000 0.238 360 N C -0.567 175.095 175.510 0.254 0.000 1.244 360 N CA -0.513 52.718 53.050 0.302 0.000 0.880 360 N CB 0.059 38.664 38.487 0.197 0.000 1.179 360 N HN 0.425 nan 8.380 nan 0.000 0.513 361 L N 0.237 121.538 121.223 0.130 0.000 2.376 361 L HA 0.905 5.243 4.340 -0.003 0.000 0.275 361 L C -0.020 176.915 176.870 0.108 0.000 0.987 361 L CA -0.362 54.509 54.840 0.052 0.000 0.828 361 L CB 1.532 43.469 42.059 -0.203 0.000 1.249 361 L HN 0.173 nan 8.230 nan 0.000 0.409 362 G N 3.207 112.107 108.800 0.166 0.000 3.195 362 G HA2 0.753 4.712 3.960 -0.003 0.000 0.217 362 G HA3 0.753 4.712 3.960 -0.003 0.000 0.217 362 G C -1.237 173.948 174.900 0.475 0.000 1.166 362 G CA -0.030 45.239 45.100 0.283 0.000 0.812 362 G HN 0.881 nan 8.290 nan 0.000 0.617 363 F N -1.511 118.540 119.950 0.168 0.000 2.842 363 F HA 0.786 5.312 4.527 -0.003 0.000 0.319 363 F C -0.943 174.970 175.800 0.189 0.000 1.159 363 F CA -1.426 56.711 58.000 0.228 0.000 0.902 363 F CB 1.251 40.417 39.000 0.278 0.000 1.311 363 F HN 0.804 nan 8.300 nan 0.000 0.453 364 R N 0.879 121.569 120.500 0.316 0.000 2.836 364 R HA 0.907 5.245 4.340 -0.003 0.000 0.269 364 R C -1.786 174.743 176.300 0.382 0.000 1.010 364 R CA -0.725 55.488 56.100 0.189 0.000 0.930 364 R CB 1.558 31.970 30.300 0.187 0.000 1.218 364 R HN 0.881 nan 8.270 nan 0.000 0.473 365 c N 0.464 119.255 118.600 0.317 0.000 2.345 365 c HA 0.967 5.535 4.570 -0.003 0.000 0.370 365 c C 0.278 174.533 174.090 0.275 0.000 1.209 365 c CA -0.157 56.367 56.329 0.325 0.000 2.133 365 c CB 1.289 43.994 42.510 0.326 0.000 2.293 365 c HN 0.942 nan 8.230 nan 0.000 0.544 366 A N 0.249 123.228 122.820 0.265 0.000 2.486 366 A HA 1.025 5.344 4.320 -0.003 0.000 0.289 366 A C -0.971 176.768 177.584 0.258 0.000 1.176 366 A CA -0.165 52.062 52.037 0.317 0.000 0.757 366 A CB 1.280 20.526 19.000 0.409 0.000 1.337 366 A HN 1.825 nan 8.150 nan 0.000 0.423 367 A N -0.581 122.436 122.820 0.328 0.000 2.604 367 A HA 0.618 4.937 4.320 -0.003 0.000 0.295 367 A C -0.552 177.228 177.584 0.327 0.000 1.067 367 A CA -0.339 51.842 52.037 0.240 0.000 0.683 367 A CB 0.760 19.846 19.000 0.143 0.000 1.281 367 A HN 0.611 nan 8.150 nan 0.000 0.407 368 D N 0.197 120.731 120.400 0.222 0.000 2.249 368 D HA 0.066 4.704 4.640 -0.003 0.000 0.205 368 D C 0.527 176.998 176.300 0.285 0.000 0.962 368 D CA 1.169 55.311 54.000 0.236 0.000 0.860 368 D CB 0.387 41.265 40.800 0.131 0.000 0.955 368 D HN 0.496 nan 8.370 nan 0.000 0.505 369 R N -0.504 120.116 120.500 0.200 0.000 2.855 369 R HA 0.498 4.836 4.340 -0.003 0.000 0.266 369 R C -0.729 175.490 176.300 -0.136 0.000 1.034 369 R CA -0.832 55.332 56.100 0.108 0.000 0.944 369 R CB 1.765 32.096 30.300 0.051 0.000 1.219 369 R HN -0.148 nan 8.270 nan 0.000 0.474 370 L N 3.681 124.689 121.223 -0.358 0.000 2.418 370 L HA 0.264 4.603 4.340 -0.003 0.000 0.274 370 L C -1.594 175.150 176.870 -0.210 0.000 1.135 370 L CA -1.356 53.233 54.840 -0.419 0.000 0.870 370 L CB 0.097 41.885 42.059 -0.452 0.000 1.154 370 L HN 0.370 nan 8.230 nan 0.000 0.462 371 P HA 0.214 nan 4.420 nan 0.000 0.276 371 P C -0.511 176.706 177.300 -0.138 0.000 1.261 371 P CA -0.562 62.455 63.100 -0.139 0.000 0.800 371 P CB 0.606 32.223 31.700 -0.138 0.000 1.066 372 T N -1.780 112.693 114.554 -0.136 0.000 2.899 372 T HA 0.503 4.851 4.350 -0.003 0.000 0.295 372 T C 0.744 175.357 174.700 -0.144 0.000 1.033 372 T CA -0.401 61.624 62.100 -0.126 0.000 1.084 372 T CB 0.493 69.291 68.868 -0.117 0.000 0.979 372 T HN 0.359 nan 8.240 nan 0.000 0.532 373 M N 0.363 119.895 119.600 -0.113 0.000 2.341 373 M HA 0.312 4.790 4.480 -0.003 0.000 0.262 373 M C 0.014 176.270 176.300 -0.074 0.000 1.520 373 M CA -0.913 54.328 55.300 -0.098 0.000 1.701 373 M CB -0.049 32.514 32.600 -0.062 0.000 1.612 373 M HN 0.891 nan 8.290 nan 0.000 0.876 374 D N 0.000 120.378 120.400 -0.037 0.000 6.856 374 D HA 0.000 4.638 4.640 -0.003 0.000 0.175 374 D CA 0.000 53.991 54.000 -0.015 0.000 0.868 374 D CB 0.000 40.792 40.800 -0.013 0.000 0.688 374 D HN 0.000 nan 8.370 nan 0.000 0.683