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 2hib_1_X DATA FIRST_RESID 86 DATA SEQUENCE LAHSKMVPIP AGVFTMGTDD PQIKQDGEAP ARRVTIDAFY MDAYEVSNTE DATA SEQUENCE FEKFVNSTGY LTEAEKFGDS FVFEGMLXXX XXXXXXXXXA AAPWWLPVKG DATA SEQUENCE ANWRHPEGPD STILHRPDHP VLHVSWNDAV AYcTWAGKRL PTEAEWEYSc DATA SEQUENCE RGGLHNRLFP WGNKLQPKGQ HYANIWQGEF PVTNTGEDGF QGTAPVDAFP DATA SEQUENCE PNGYGLYNIV GNAWEWTSDW WTVHHSVEET LNPKGPPSGK DRVKKGGSYM DATA SEQUENCE SHRSYCYRYR 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 0.000 176.677 176.870 -0.322 0.000 1.165 86 L CA 0.000 54.595 54.840 -0.409 0.000 0.813 86 L CB 0.000 41.780 42.059 -0.464 0.000 0.961 87 A N 1.410 124.023 122.820 -0.345 0.000 3.176 87 A HA 0.411 4.729 4.320 -0.003 0.000 0.265 87 A C 0.349 177.958 177.584 0.042 0.000 0.936 87 A CA -0.273 51.707 52.037 -0.095 0.000 1.033 87 A CB -0.594 18.410 19.000 0.008 0.000 1.158 87 A HN 0.877 nan 8.150 nan 0.000 0.485 88 H N -0.377 118.690 119.070 -0.004 0.000 2.556 88 H HA 0.097 4.651 4.556 -0.003 0.000 0.273 88 H C 1.035 176.477 175.328 0.190 0.000 1.030 88 H CA 0.684 56.718 56.048 -0.023 0.000 1.156 88 H CB 0.432 30.056 29.762 -0.231 0.000 1.326 88 H HN 0.447 nan 8.280 nan 0.000 0.609 89 S N 0.229 116.090 115.700 0.269 0.000 2.650 89 S HA 0.023 4.491 4.470 -0.003 0.000 0.240 89 S C 0.426 175.131 174.600 0.174 0.000 1.007 89 S CA -0.502 57.835 58.200 0.229 0.000 0.984 89 S CB 0.253 63.569 63.200 0.194 0.000 0.910 89 S HN 0.442 nan 8.310 nan 0.000 0.509 90 K N 1.622 122.139 120.400 0.196 0.000 2.382 90 K HA 0.303 4.621 4.320 -0.003 0.000 0.275 90 K C -0.326 176.316 176.600 0.070 0.000 1.009 90 K CA 0.120 56.476 56.287 0.114 0.000 0.970 90 K CB 0.426 33.001 32.500 0.124 0.000 0.934 90 K HN 0.108 nan 8.250 nan 0.000 0.479 91 M N 2.795 122.420 119.600 0.042 0.000 2.644 91 M HA 0.334 4.812 4.480 -0.003 0.000 0.316 91 M C -0.565 175.774 176.300 0.064 0.000 1.200 91 M CA -1.394 53.935 55.300 0.049 0.000 0.944 91 M CB 2.116 34.757 32.600 0.068 0.000 1.691 91 M HN 0.609 nan 8.290 nan 0.000 0.471 92 V N -0.583 119.349 119.914 0.031 0.000 2.715 92 V HA 0.720 4.838 4.120 -0.003 0.000 0.310 92 V C -2.797 173.236 176.094 -0.102 0.000 1.054 92 V CA -2.288 60.004 62.300 -0.014 0.000 0.928 92 V CB 1.376 33.143 31.823 -0.092 0.000 1.007 92 V HN 0.647 nan 8.190 nan 0.000 0.437 93 P HA 0.372 nan 4.420 nan 0.000 0.282 93 P C -0.722 176.214 177.300 -0.607 0.000 1.274 93 P CA -0.059 62.685 63.100 -0.593 0.000 0.770 93 P CB 0.746 32.183 31.700 -0.440 0.000 0.867 94 I N 6.413 126.489 120.570 -0.822 0.000 2.325 94 I HA 0.241 4.409 4.170 -0.003 0.000 0.291 94 I C -1.790 173.982 176.117 -0.576 0.000 1.019 94 I CA -2.884 57.875 61.300 -0.902 0.000 1.302 94 I CB 0.656 37.940 38.000 -1.193 0.000 1.401 94 I HN 0.161 nan 8.210 nan 0.000 0.485 95 P HA 0.177 nan 4.420 nan 0.000 0.274 95 P C -0.394 176.924 177.300 0.029 0.000 1.231 95 P CA -0.451 62.530 63.100 -0.198 0.000 0.790 95 P CB 0.817 32.427 31.700 -0.149 0.000 0.951 96 A N 1.477 124.319 122.820 0.036 0.000 2.483 96 A HA 0.533 4.851 4.320 -0.003 0.000 0.238 96 A C 0.765 178.414 177.584 0.108 0.000 1.070 96 A CA 0.976 53.054 52.037 0.069 0.000 0.770 96 A CB -0.853 18.164 19.000 0.029 0.000 1.008 96 A HN 0.804 nan 8.150 nan 0.000 0.497 97 G N -0.995 107.825 108.800 0.034 0.000 2.441 97 G HA2 0.529 4.487 3.960 -0.003 0.000 0.294 97 G HA3 0.529 4.487 3.960 -0.003 0.000 0.294 97 G C -1.564 173.307 174.900 -0.050 0.000 1.393 97 G CA -0.146 44.995 45.100 0.067 0.000 0.796 97 G HN 1.167 nan 8.290 nan 0.000 0.494 98 V N 0.432 120.384 119.914 0.063 0.000 2.628 98 V HA 0.873 4.991 4.120 -0.003 0.000 0.306 98 V C -0.489 175.756 176.094 0.252 0.000 1.045 98 V CA -0.527 61.819 62.300 0.077 0.000 0.905 98 V CB 1.096 32.945 31.823 0.043 0.000 0.997 98 V HN 1.141 nan 8.190 nan 0.000 0.436 99 F N 0.567 120.515 119.950 -0.004 0.000 2.662 99 F HA 0.718 5.243 4.527 -0.003 0.000 0.312 99 F C -0.378 175.477 175.800 0.092 0.000 1.113 99 F CA -0.982 57.093 58.000 0.125 0.000 0.951 99 F CB 1.401 40.568 39.000 0.279 0.000 1.344 99 F HN 0.284 nan 8.300 nan 0.000 0.462 100 T N 4.019 118.563 114.554 -0.016 0.000 2.739 100 T HA 0.339 4.687 4.350 -0.003 0.000 0.298 100 T C -0.134 174.334 174.700 -0.387 0.000 0.929 100 T CA -0.187 61.785 62.100 -0.213 0.000 1.014 100 T CB 0.056 68.926 68.868 0.003 0.000 0.914 100 T HN 0.737 nan 8.240 nan 0.000 0.509 101 M N 3.465 122.639 119.600 -0.709 0.000 2.250 101 M HA 0.500 4.978 4.480 -0.003 0.000 0.344 101 M C 0.886 177.059 176.300 -0.212 0.000 1.150 101 M CA 0.854 55.899 55.300 -0.425 0.000 1.147 101 M CB 0.154 32.460 32.600 -0.490 0.000 1.498 101 M HN 0.878 nan 8.290 nan 0.000 0.461 102 G N 1.894 110.628 108.800 -0.110 0.000 2.598 102 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.244 102 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.244 102 G C -0.481 174.355 174.900 -0.106 0.000 1.302 102 G CA -0.128 44.903 45.100 -0.114 0.000 0.903 102 G HN 1.035 nan 8.290 nan 0.000 0.575 103 T N -1.626 112.869 114.554 -0.099 0.000 3.159 103 T HA 0.516 4.864 4.350 -0.003 0.000 0.343 103 T C -0.277 174.378 174.700 -0.076 0.000 1.364 103 T CA 0.532 62.572 62.100 -0.101 0.000 1.102 103 T CB 1.482 70.279 68.868 -0.119 0.000 1.263 103 T HN 0.459 nan 8.240 nan 0.000 0.477 104 D N 2.170 122.529 120.400 -0.068 0.000 2.349 104 D HA 0.118 4.756 4.640 -0.003 0.000 0.224 104 D C 0.186 176.458 176.300 -0.046 0.000 1.029 104 D CA 0.446 54.417 54.000 -0.048 0.000 0.879 104 D CB 0.372 41.149 40.800 -0.038 0.000 0.906 104 D HN 0.562 nan 8.370 nan 0.000 0.528 105 D N 0.974 121.337 120.400 -0.060 0.000 2.683 105 D HA 0.134 4.772 4.640 -0.003 0.000 0.309 105 D C -2.499 173.762 176.300 -0.065 0.000 1.238 105 D CA -2.193 51.775 54.000 -0.055 0.000 0.936 105 D CB 0.758 41.523 40.800 -0.058 0.000 1.001 105 D HN -0.057 nan 8.370 nan 0.000 0.505 106 P HA 0.047 nan 4.420 nan 0.000 0.268 106 P C 0.287 177.558 177.300 -0.049 0.000 1.204 106 P CA -0.083 62.980 63.100 -0.062 0.000 0.768 106 P CB 1.390 33.065 31.700 -0.043 0.000 0.842 107 Q N 1.750 121.506 119.800 -0.072 0.000 2.373 107 Q HA 0.229 4.567 4.340 -0.003 0.000 0.210 107 Q C 0.677 176.675 176.000 -0.003 0.000 0.913 107 Q CA 0.826 56.613 55.803 -0.027 0.000 0.911 107 Q CB 0.449 29.142 28.738 -0.074 0.000 1.040 107 Q HN 0.554 nan 8.270 nan 0.000 0.521 108 I N 1.516 122.065 120.570 -0.036 0.000 2.555 108 I HA 0.170 4.338 4.170 -0.003 0.000 0.275 108 I C 0.895 177.012 176.117 0.000 0.000 1.082 108 I CA -0.209 61.088 61.300 -0.004 0.000 1.167 108 I CB 1.078 39.075 38.000 -0.005 0.000 1.312 108 I HN -0.140 nan 8.210 nan 0.000 0.493 109 K N 3.029 123.430 120.400 0.001 0.000 2.103 109 K HA -0.230 4.088 4.320 -0.003 0.000 0.207 109 K C 1.998 178.596 176.600 -0.003 0.000 1.048 109 K CA 1.464 57.747 56.287 -0.006 0.000 0.930 109 K CB 0.017 32.514 32.500 -0.006 0.000 0.716 109 K HN 0.662 nan 8.250 nan 0.000 0.444 110 Q N 0.980 120.789 119.800 0.015 0.000 2.297 110 Q HA -0.192 4.146 4.340 -0.003 0.000 0.208 110 Q C 0.429 176.468 176.000 0.065 0.000 0.981 110 Q CA 1.680 57.499 55.803 0.028 0.000 0.876 110 Q CB 0.032 28.795 28.738 0.041 0.000 0.921 110 Q HN 0.158 nan 8.270 nan 0.000 0.446 111 D N 0.311 120.766 120.400 0.091 0.000 2.328 111 D HA 0.128 4.766 4.640 -0.003 0.000 0.226 111 D C 0.442 176.757 176.300 0.025 0.000 1.066 111 D CA 0.866 54.988 54.000 0.203 0.000 0.861 111 D CB 0.232 41.177 40.800 0.241 0.000 0.912 111 D HN 0.519 nan 8.370 nan 0.000 0.521 112 G N 1.811 110.574 108.800 -0.061 0.000 2.295 112 G HA2 -0.345 3.613 3.960 -0.003 0.000 0.287 112 G HA3 -0.345 3.613 3.960 -0.003 0.000 0.287 112 G C 0.816 175.746 174.900 0.051 0.000 1.055 112 G CA 0.263 45.303 45.100 -0.100 0.000 0.922 112 G HN 0.361 nan 8.290 nan 0.000 0.503 113 E N -0.383 119.821 120.200 0.007 0.000 2.274 113 E HA 0.235 4.583 4.350 -0.003 0.000 0.194 113 E C 1.791 178.377 176.600 -0.024 0.000 0.996 113 E CA 0.807 57.195 56.400 -0.019 0.000 0.840 113 E CB 0.145 29.816 29.700 -0.048 0.000 0.772 113 E HN 0.825 nan 8.360 nan 0.000 0.491 114 A N 2.163 124.982 122.820 -0.000 0.000 2.294 114 A HA 0.455 4.773 4.320 -0.003 0.000 0.330 114 A C -2.384 175.238 177.584 0.063 0.000 1.133 114 A CA -1.499 50.538 52.037 -0.001 0.000 0.836 114 A CB 0.507 19.498 19.000 -0.016 0.000 1.190 114 A HN -0.116 nan 8.150 nan 0.000 0.492 115 P HA 0.449 nan 4.420 nan 0.000 0.282 115 P C -0.273 176.997 177.300 -0.049 0.000 1.259 115 P CA -0.197 62.897 63.100 -0.010 0.000 0.826 115 P CB 1.245 32.942 31.700 -0.006 0.000 1.064 116 A N 3.336 126.117 122.820 -0.065 0.000 2.565 116 A HA 0.262 4.580 4.320 -0.003 0.000 0.237 116 A C 0.656 178.181 177.584 -0.099 0.000 1.053 116 A CA 0.275 52.256 52.037 -0.093 0.000 0.755 116 A CB -0.383 18.571 19.000 -0.077 0.000 0.980 116 A HN 0.682 nan 8.150 nan 0.000 0.506 117 R N 2.132 122.541 120.500 -0.151 0.000 2.604 117 R HA 0.504 4.842 4.340 -0.003 0.000 0.270 117 R C -1.316 174.848 176.300 -0.227 0.000 1.052 117 R CA -1.059 54.949 56.100 -0.153 0.000 0.902 117 R CB 1.079 31.293 30.300 -0.144 0.000 1.233 117 R HN 0.555 nan 8.270 nan 0.000 0.455 118 R N 1.736 122.133 120.500 -0.171 0.000 2.267 118 R HA 0.386 4.724 4.340 -0.003 0.000 0.319 118 R C -0.613 175.563 176.300 -0.207 0.000 1.067 118 R CA -0.632 55.358 56.100 -0.183 0.000 0.936 118 R CB 1.349 31.594 30.300 -0.092 0.000 1.006 118 R HN 0.435 nan 8.270 nan 0.000 0.452 119 V N 2.791 122.524 119.914 -0.303 0.000 2.588 119 V HA 0.311 4.429 4.120 -0.003 0.000 0.304 119 V C 0.047 176.096 176.094 -0.075 0.000 1.042 119 V CA -0.727 61.445 62.300 -0.214 0.000 0.877 119 V CB 2.418 34.049 31.823 -0.320 0.000 0.996 119 V HN 0.689 nan 8.190 nan 0.000 0.425 120 T N 6.182 120.707 114.554 -0.050 0.000 2.767 120 T HA 0.599 4.947 4.350 -0.003 0.000 0.288 120 T C -0.430 174.228 174.700 -0.070 0.000 0.963 120 T CA -0.230 61.840 62.100 -0.050 0.000 1.019 120 T CB 0.677 69.522 68.868 -0.039 0.000 0.923 120 T HN 0.279 nan 8.240 nan 0.000 0.468 121 I N 3.235 123.713 120.570 -0.153 0.000 2.418 121 I HA 0.296 4.464 4.170 -0.003 0.000 0.287 121 I C 0.051 176.119 176.117 -0.082 0.000 1.008 121 I CA -0.916 60.283 61.300 -0.168 0.000 1.104 121 I CB 1.837 39.618 38.000 -0.364 0.000 1.264 121 I HN 0.541 nan 8.210 nan 0.000 0.438 122 D N 4.178 124.562 120.400 -0.028 0.000 2.382 122 D HA 0.245 4.883 4.640 -0.003 0.000 0.240 122 D C 0.487 176.873 176.300 0.144 0.000 1.146 122 D CA 0.056 54.075 54.000 0.031 0.000 0.897 122 D CB 1.353 42.165 40.800 0.019 0.000 1.197 122 D HN 0.614 nan 8.370 nan 0.000 0.432 123 A N 1.516 124.402 122.820 0.110 0.000 2.561 123 A HA 0.369 4.687 4.320 -0.003 0.000 0.234 123 A C -0.210 177.485 177.584 0.185 0.000 1.055 123 A CA 0.427 52.516 52.037 0.086 0.000 0.756 123 A CB -0.461 18.515 19.000 -0.041 0.000 0.986 123 A HN 0.506 nan 8.150 nan 0.000 0.505 124 F N -0.372 119.451 119.950 -0.211 0.000 3.052 124 F HA 0.705 5.230 4.527 -0.003 0.000 0.323 124 F C -1.776 173.817 175.800 -0.345 0.000 1.178 124 F CA -1.877 56.026 58.000 -0.162 0.000 0.892 124 F CB 0.699 39.690 39.000 -0.014 0.000 1.416 124 F HN 0.407 nan 8.300 nan 0.000 0.488 125 Y N 1.560 121.773 120.300 -0.145 0.000 2.429 125 Y HA 0.725 5.273 4.550 -0.003 0.000 0.342 125 Y C -0.291 175.477 175.900 -0.221 0.000 1.004 125 Y CA -0.896 57.047 58.100 -0.261 0.000 1.075 125 Y CB 2.179 40.590 38.460 -0.082 0.000 1.214 125 Y HN 0.755 nan 8.280 nan 0.000 0.455 126 M N 2.286 121.797 119.600 -0.148 0.000 2.464 126 M HA 0.414 4.892 4.480 -0.003 0.000 0.308 126 M C -1.532 174.770 176.300 0.004 0.000 1.127 126 M CA -0.630 54.650 55.300 -0.035 0.000 0.913 126 M CB 1.290 33.797 32.600 -0.156 0.000 1.689 126 M HN 0.487 nan 8.290 nan 0.000 0.445 127 D N 3.258 123.696 120.400 0.064 0.000 2.487 127 D HA 0.184 4.822 4.640 -0.003 0.000 0.243 127 D C 0.760 177.037 176.300 -0.039 0.000 1.154 127 D CA 0.582 54.612 54.000 0.050 0.000 0.876 127 D CB 1.097 41.963 40.800 0.110 0.000 1.161 127 D HN 0.773 nan 8.370 nan 0.000 0.478 128 A N 3.376 126.103 122.820 -0.155 0.000 1.972 128 A HA -0.153 4.165 4.320 -0.003 0.000 0.219 128 A C 0.144 177.498 177.584 -0.383 0.000 1.169 128 A CA 1.248 53.070 52.037 -0.357 0.000 0.635 128 A CB -0.232 18.361 19.000 -0.678 0.000 0.810 128 A HN 0.566 nan 8.150 nan 0.000 0.446 129 Y N -0.784 119.568 120.300 0.087 0.000 2.524 129 Y HA 0.496 5.044 4.550 -0.003 0.000 0.344 129 Y C 0.114 176.007 175.900 -0.012 0.000 1.012 129 Y CA -1.659 56.454 58.100 0.022 0.000 1.068 129 Y CB 0.832 39.248 38.460 -0.073 0.000 1.249 129 Y HN 0.163 nan 8.280 nan 0.000 0.468 130 E N 0.719 120.999 120.200 0.135 0.000 2.481 130 E HA 0.108 4.456 4.350 -0.003 0.000 0.263 130 E C -0.730 175.806 176.600 -0.106 0.000 0.992 130 E CA -0.110 56.290 56.400 0.000 0.000 0.938 130 E CB 0.536 30.238 29.700 0.003 0.000 0.933 130 E HN 0.286 nan 8.360 nan 0.000 0.453 131 V N 3.562 123.270 119.914 -0.343 0.000 2.540 131 V HA -0.037 4.081 4.120 -0.003 0.000 0.297 131 V C 0.601 176.526 176.094 -0.282 0.000 1.024 131 V CA 0.210 62.251 62.300 -0.432 0.000 1.105 131 V CB 0.538 31.759 31.823 -1.004 0.000 0.938 131 V HN 0.754 nan 8.190 nan 0.000 0.482 132 S N 4.481 120.101 115.700 -0.134 0.000 2.693 132 S HA 0.305 4.773 4.470 -0.003 0.000 0.276 132 S C 1.008 175.633 174.600 0.042 0.000 1.192 132 S CA -0.736 57.435 58.200 -0.048 0.000 0.994 132 S CB 0.954 64.138 63.200 -0.027 0.000 1.012 132 S HN 0.634 nan 8.310 nan 0.000 0.550 133 N N 1.200 119.973 118.700 0.121 0.000 2.104 133 N HA -0.101 4.637 4.740 -0.003 0.000 0.190 133 N C 1.670 177.357 175.510 0.296 0.000 1.024 133 N CA 1.863 55.073 53.050 0.266 0.000 0.853 133 N CB -1.211 37.433 38.487 0.262 0.000 1.008 133 N HN 0.742 nan 8.380 nan 0.000 0.424 134 T N 1.938 116.615 114.554 0.205 0.000 2.708 134 T HA -0.089 4.259 4.350 -0.003 0.000 0.266 134 T C 1.608 176.432 174.700 0.206 0.000 1.037 134 T CA 1.027 63.245 62.100 0.197 0.000 1.146 134 T CB -0.060 68.900 68.868 0.153 0.000 0.865 134 T HN 0.227 nan 8.240 nan 0.000 0.435 135 E N 0.587 120.902 120.200 0.192 0.000 2.077 135 E HA -0.045 4.303 4.350 -0.003 0.000 0.193 135 E C 1.881 178.647 176.600 0.276 0.000 0.989 135 E CA 0.798 57.344 56.400 0.242 0.000 0.800 135 E CB -0.543 29.287 29.700 0.218 0.000 0.746 135 E HN 0.494 nan 8.360 nan 0.000 0.452 136 F N 1.926 121.855 119.950 -0.036 0.000 2.171 136 F HA -0.151 4.374 4.527 -0.003 0.000 0.300 136 F C 2.401 178.157 175.800 -0.074 0.000 1.090 136 F CA 1.617 59.538 58.000 -0.132 0.000 1.293 136 F CB 0.079 38.821 39.000 -0.431 0.000 1.013 136 F HN 0.032 nan 8.300 nan 0.000 0.486 137 E N 0.141 120.437 120.200 0.161 0.000 2.110 137 E HA -0.220 4.128 4.350 -0.003 0.000 0.193 137 E C 2.099 178.746 176.600 0.078 0.000 0.988 137 E CA 1.217 57.762 56.400 0.242 0.000 0.804 137 E CB -0.022 29.924 29.700 0.410 0.000 0.745 137 E HN 0.401 nan 8.360 nan 0.000 0.458 138 K N -0.057 120.400 120.400 0.095 0.000 2.063 138 K HA -0.179 4.139 4.320 -0.003 0.000 0.208 138 K C 2.060 178.545 176.600 -0.192 0.000 1.048 138 K CA 1.410 57.740 56.287 0.071 0.000 0.928 138 K CB -0.387 32.252 32.500 0.232 0.000 0.713 138 K HN 0.163 nan 8.250 nan 0.000 0.442 139 F N 2.022 121.579 119.950 -0.656 0.000 2.069 139 F HA -0.246 4.279 4.527 -0.003 0.000 0.298 139 F C 1.942 177.199 175.800 -0.906 0.000 1.113 139 F CA 1.328 58.480 58.000 -1.414 0.000 1.214 139 F CB -0.603 37.734 39.000 -1.105 0.000 0.978 139 F HN -0.282 nan 8.300 nan 0.000 0.474 140 V N 1.114 120.508 119.914 -0.867 0.000 2.343 140 V HA -0.319 3.799 4.120 -0.003 0.000 0.247 140 V C 2.275 178.159 176.094 -0.350 0.000 1.051 140 V CA 2.102 64.011 62.300 -0.651 0.000 1.036 140 V CB -0.982 30.727 31.823 -0.190 0.000 0.654 140 V HN 0.355 nan 8.190 nan 0.000 0.451 141 N N 0.079 118.660 118.700 -0.200 0.000 2.104 141 N HA -0.165 4.573 4.740 -0.003 0.000 0.190 141 N C 2.154 177.593 175.510 -0.119 0.000 1.024 141 N CA 1.893 54.887 53.050 -0.093 0.000 0.853 141 N CB -0.514 37.967 38.487 -0.011 0.000 1.008 141 N HN 0.469 nan 8.380 nan 0.000 0.424 142 S N -0.529 115.060 115.700 -0.185 0.000 2.387 142 S HA -0.064 4.404 4.470 -0.003 0.000 0.226 142 S C 1.830 176.359 174.600 -0.118 0.000 1.026 142 S CA 1.863 60.025 58.200 -0.063 0.000 0.972 142 S CB -0.287 62.998 63.200 0.141 0.000 0.814 142 S HN 0.611 nan 8.310 nan 0.000 0.477 143 T N -3.465 110.882 114.554 -0.345 0.000 2.990 143 T HA 0.425 4.773 4.350 -0.003 0.000 0.250 143 T C 1.584 176.160 174.700 -0.207 0.000 1.041 143 T CA 0.904 62.836 62.100 -0.281 0.000 1.010 143 T CB -0.050 68.513 68.868 -0.510 0.000 1.003 143 T HN 0.913 nan 8.240 nan 0.000 0.499 144 G N 1.027 109.689 108.800 -0.230 0.000 2.155 144 G HA2 -0.321 3.637 3.960 -0.003 0.000 0.257 144 G HA3 -0.321 3.637 3.960 -0.003 0.000 0.257 144 G C -0.096 174.719 174.900 -0.143 0.000 0.983 144 G CA 0.165 45.180 45.100 -0.142 0.000 0.676 144 G HN 0.793 nan 8.290 nan 0.000 0.528 145 Y N 1.030 121.079 120.300 -0.418 0.000 2.729 145 Y HA 0.415 4.963 4.550 -0.003 0.000 0.331 145 Y C 0.796 176.627 175.900 -0.116 0.000 1.208 145 Y CA -0.167 57.733 58.100 -0.335 0.000 1.521 145 Y CB 0.231 38.304 38.460 -0.645 0.000 1.233 145 Y HN 0.212 nan 8.280 nan 0.000 0.539 146 L N 7.508 128.361 121.223 -0.617 0.000 2.264 146 L HA 0.274 4.612 4.340 -0.003 0.000 0.289 146 L C 0.586 177.011 176.870 -0.742 0.000 1.044 146 L CA -0.791 53.790 54.840 -0.431 0.000 0.807 146 L CB 0.996 42.909 42.059 -0.244 0.000 1.192 146 L HN 0.714 nan 8.230 nan 0.000 0.425 147 T N -1.482 112.946 114.554 -0.209 0.000 2.860 147 T HA 0.103 4.451 4.350 -0.003 0.000 0.299 147 T C 0.997 175.715 174.700 0.030 0.000 1.045 147 T CA -0.651 61.480 62.100 0.052 0.000 1.071 147 T CB 1.286 70.402 68.868 0.414 0.000 0.985 147 T HN 0.615 nan 8.240 nan 0.000 0.537 148 E N 1.095 121.366 120.200 0.119 0.000 2.118 148 E HA -0.178 4.170 4.350 -0.003 0.000 0.195 148 E C 2.415 179.133 176.600 0.197 0.000 0.992 148 E CA 1.233 57.669 56.400 0.060 0.000 0.804 148 E CB -0.395 29.444 29.700 0.231 0.000 0.741 148 E HN 0.841 nan 8.360 nan 0.000 0.458 149 A N 1.308 124.319 122.820 0.319 0.000 1.969 149 A HA -0.214 4.104 4.320 -0.003 0.000 0.218 149 A C 1.892 179.597 177.584 0.201 0.000 1.169 149 A CA 1.270 53.499 52.037 0.320 0.000 0.635 149 A CB -0.278 18.887 19.000 0.275 0.000 0.810 149 A HN 0.165 nan 8.150 nan 0.000 0.445 150 E N -0.102 120.191 120.200 0.154 0.000 2.072 150 E HA -0.159 4.189 4.350 -0.003 0.000 0.191 150 E C 2.026 178.641 176.600 0.025 0.000 0.985 150 E CA 1.287 57.742 56.400 0.092 0.000 0.801 150 E CB -0.109 29.652 29.700 0.102 0.000 0.750 150 E HN 0.573 nan 8.360 nan 0.000 0.452 151 K N 0.065 120.433 120.400 -0.053 0.000 2.057 151 K HA -0.102 4.216 4.320 -0.003 0.000 0.206 151 K C 1.928 178.449 176.600 -0.130 0.000 1.050 151 K CA 1.057 57.255 56.287 -0.149 0.000 0.935 151 K CB -0.158 32.168 32.500 -0.290 0.000 0.715 151 K HN 0.055 nan 8.250 nan 0.000 0.439 152 F N 0.158 120.118 119.950 0.016 0.000 2.234 152 F HA -0.048 4.477 4.527 -0.003 0.000 0.299 152 F C 1.906 177.701 175.800 -0.008 0.000 1.087 152 F CA 1.452 59.455 58.000 0.005 0.000 1.340 152 F CB -0.410 38.594 39.000 0.007 0.000 1.031 152 F HN 0.328 nan 8.300 nan 0.000 0.500 153 G N -0.137 108.764 108.800 0.169 0.000 2.194 153 G HA2 -0.237 3.721 3.960 -0.003 0.000 0.236 153 G HA3 -0.237 3.721 3.960 -0.003 0.000 0.236 153 G C -0.334 174.596 174.900 0.050 0.000 0.987 153 G CA 0.237 45.385 45.100 0.081 0.000 0.635 153 G HN 0.563 nan 8.290 nan 0.000 0.520 154 D N -1.312 119.123 120.400 0.059 0.000 2.596 154 D HA 0.778 5.416 4.640 -0.003 0.000 0.262 154 D C -0.385 175.891 176.300 -0.040 0.000 1.210 154 D CA 0.035 54.022 54.000 -0.022 0.000 0.873 154 D CB 1.307 42.061 40.800 -0.076 0.000 1.408 154 D HN 0.589 nan 8.370 nan 0.000 0.441 155 S N -1.161 114.484 115.700 -0.091 0.000 2.643 155 S HA 0.594 5.062 4.470 -0.003 0.000 0.270 155 S C -1.855 172.736 174.600 -0.015 0.000 1.166 155 S CA -0.910 57.263 58.200 -0.047 0.000 0.815 155 S CB 0.464 63.701 63.200 0.062 0.000 1.139 155 S HN 0.349 nan 8.310 nan 0.000 0.472 156 F N 1.927 122.025 119.950 0.248 0.000 2.438 156 F HA 0.532 5.057 4.527 -0.003 0.000 0.356 156 F C 0.247 176.410 175.800 0.606 0.000 1.099 156 F CA -0.148 58.043 58.000 0.318 0.000 1.185 156 F CB 1.200 40.235 39.000 0.059 0.000 1.115 156 F HN 0.221 nan 8.300 nan 0.000 0.526 157 V N 4.777 125.217 119.914 0.876 0.000 2.680 157 V HA 0.267 4.385 4.120 -0.003 0.000 0.309 157 V C -0.548 175.982 176.094 0.726 0.000 1.052 157 V CA -1.154 61.633 62.300 0.811 0.000 0.908 157 V CB 1.862 33.988 31.823 0.504 0.000 1.001 157 V HN 0.463 nan 8.190 nan 0.000 0.431 158 F N 2.768 122.885 119.950 0.277 0.000 2.504 158 F HA 0.214 4.739 4.527 -0.003 0.000 0.369 158 F C 1.487 177.319 175.800 0.053 0.000 1.082 158 F CA -0.250 57.648 58.000 -0.169 0.000 1.216 158 F CB 0.724 39.581 39.000 -0.237 0.000 1.108 158 F HN 0.845 nan 8.300 nan 0.000 0.554 159 E N 3.903 123.872 120.200 -0.385 0.000 2.130 159 E HA -0.179 4.169 4.350 -0.003 0.000 0.196 159 E C 2.092 178.319 176.600 -0.622 0.000 0.998 159 E CA 1.542 57.718 56.400 -0.373 0.000 0.806 159 E CB -0.392 29.181 29.700 -0.212 0.000 0.738 159 E HN 0.992 nan 8.360 nan 0.000 0.459 160 G N 0.128 108.068 108.800 -1.433 0.000 2.498 160 G HA2 -0.204 3.754 3.960 -0.003 0.000 0.219 160 G HA3 -0.204 3.754 3.960 -0.003 0.000 0.219 160 G C 1.315 176.012 174.900 -0.338 0.000 1.119 160 G CA 0.726 45.299 45.100 -0.879 0.000 0.766 160 G HN 0.259 nan 8.290 nan 0.000 0.552 161 M N 0.009 119.473 119.600 -0.227 0.000 2.333 161 M HA 0.356 4.834 4.480 -0.003 0.000 0.257 161 M C 0.482 176.802 176.300 0.034 0.000 1.078 161 M CA -0.089 55.229 55.300 0.030 0.000 1.005 161 M CB 0.378 33.112 32.600 0.223 0.000 1.444 161 M HN 0.003 nan 8.290 nan 0.000 0.496 176 A N -0.089 122.524 122.820 -0.345 0.000 2.238 176 A HA 0.653 4.971 4.320 -0.003 0.000 0.208 176 A C 0.960 178.421 177.584 -0.204 0.000 1.177 176 A CA 1.779 53.655 52.037 -0.268 0.000 0.804 176 A CB -0.454 18.321 19.000 -0.376 0.000 0.823 176 A HN 2.616 nan 8.150 nan 0.000 0.482 177 A N -1.853 120.811 122.820 -0.260 0.000 2.586 177 A HA 0.605 4.923 4.320 -0.003 0.000 0.291 177 A C -2.553 174.677 177.584 -0.590 0.000 1.062 177 A CA -0.766 50.881 52.037 -0.651 0.000 0.666 177 A CB -0.106 18.026 19.000 -1.447 0.000 1.281 177 A HN -0.086 nan 8.150 nan 0.000 0.421 178 P HA -0.114 nan 4.420 nan 0.000 0.219 178 P C 0.888 178.138 177.300 -0.083 0.000 1.146 178 P CA 1.963 64.942 63.100 -0.203 0.000 0.808 178 P CB -0.090 31.569 31.700 -0.069 0.000 0.779 179 W N -3.492 117.824 121.300 0.026 0.000 3.256 179 W HA 0.288 4.947 4.660 -0.003 0.000 0.269 179 W C -0.274 176.215 176.519 -0.050 0.000 1.310 179 W CA -0.918 56.403 57.345 -0.040 0.000 1.673 179 W CB -1.399 28.042 29.460 -0.032 0.000 1.115 179 W HN -0.166 nan 8.180 nan 0.000 0.686 180 W N 2.341 123.680 121.300 0.064 0.000 2.291 180 W HA 0.545 5.203 4.660 -0.003 0.000 0.312 180 W C -0.513 176.159 176.519 0.254 0.000 1.061 180 W CA -0.838 56.606 57.345 0.166 0.000 1.296 180 W CB 0.778 30.149 29.460 -0.149 0.000 1.223 180 W HN -0.439 nan 8.180 nan 0.000 0.421 181 L N 6.617 128.223 121.223 0.638 0.000 2.341 181 L HA 0.468 4.806 4.340 -0.003 0.000 0.278 181 L C -2.121 175.008 176.870 0.431 0.000 1.005 181 L CA -2.392 52.717 54.840 0.449 0.000 0.818 181 L CB 1.758 43.972 42.059 0.259 0.000 1.259 181 L HN 0.080 nan 8.230 nan 0.000 0.418 182 P HA 0.127 nan 4.420 nan 0.000 0.279 182 P C -0.629 176.648 177.300 -0.038 0.000 1.318 182 P CA -0.168 62.818 63.100 -0.190 0.000 0.819 182 P CB 0.991 32.465 31.700 -0.377 0.000 0.927 183 V N 5.518 125.435 119.914 0.006 0.000 2.370 183 V HA 0.175 4.293 4.120 -0.003 0.000 0.279 183 V C 0.792 176.878 176.094 -0.012 0.000 1.029 183 V CA -0.791 61.527 62.300 0.030 0.000 0.870 183 V CB 1.006 32.882 31.823 0.089 0.000 0.984 183 V HN 0.355 nan 8.190 nan 0.000 0.451 184 K N 3.422 123.814 120.400 -0.013 0.000 2.447 184 K HA 0.248 4.566 4.320 -0.003 0.000 0.281 184 K C 1.299 177.885 176.600 -0.024 0.000 1.031 184 K CA 0.889 57.165 56.287 -0.019 0.000 1.019 184 K CB 0.245 32.736 32.500 -0.015 0.000 0.918 184 K HN 1.163 nan 8.250 nan 0.000 0.476 185 G N 1.205 109.989 108.800 -0.027 0.000 2.179 185 G HA2 -0.312 3.646 3.960 -0.003 0.000 0.260 185 G HA3 -0.312 3.646 3.960 -0.003 0.000 0.260 185 G C 0.281 175.159 174.900 -0.037 0.000 0.977 185 G CA 0.259 45.334 45.100 -0.042 0.000 0.641 185 G HN 0.849 nan 8.290 nan 0.000 0.533 186 A N 0.262 123.051 122.820 -0.052 0.000 2.409 186 A HA 0.683 5.001 4.320 -0.003 0.000 0.267 186 A C 0.406 177.831 177.584 -0.265 0.000 1.127 186 A CA 0.930 52.889 52.037 -0.131 0.000 0.795 186 A CB 0.158 19.079 19.000 -0.131 0.000 1.061 186 A HN 1.816 nan 8.150 nan 0.000 0.502 187 N N 0.256 118.815 118.700 -0.236 0.000 3.308 187 N HA 0.212 4.950 4.740 -0.003 0.000 0.276 187 N C 0.681 176.283 175.510 0.153 0.000 1.533 187 N CA -0.313 52.696 53.050 -0.068 0.000 0.878 187 N CB 0.114 38.657 38.487 0.093 0.000 1.566 187 N HN 0.646 nan 8.380 nan 0.000 0.546 188 W N -0.004 121.409 121.300 0.188 0.000 2.350 188 W HA -0.053 4.605 4.660 -0.003 0.000 0.289 188 W C 0.489 177.052 176.519 0.074 0.000 1.215 188 W CA 1.050 58.493 57.345 0.165 0.000 1.236 188 W CB -0.605 28.877 29.460 0.037 0.000 1.130 188 W HN 0.468 nan 8.180 nan 0.000 0.541 189 R N -0.373 119.606 120.500 -0.869 0.000 2.275 189 R HA -0.012 4.326 4.340 -0.003 0.000 0.199 189 R C 0.054 175.831 176.300 -0.873 0.000 0.989 189 R CA 0.679 56.138 56.100 -1.068 0.000 1.016 189 R CB -0.214 29.285 30.300 -1.335 0.000 0.918 189 R HN 0.212 nan 8.270 nan 0.000 0.473 190 H N -0.979 118.016 119.070 -0.125 0.000 2.514 190 H HA 0.192 4.746 4.556 -0.003 0.000 0.226 190 H C -2.204 173.155 175.328 0.052 0.000 1.421 190 H CA -1.958 54.066 56.048 -0.040 0.000 1.394 190 H CB 1.408 31.127 29.762 -0.071 0.000 1.701 190 H HN -0.044 nan 8.280 nan 0.000 0.515 191 P HA -0.079 nan 4.420 nan 0.000 0.222 191 P C 0.631 178.206 177.300 0.458 0.000 1.147 191 P CA 1.177 64.530 63.100 0.422 0.000 0.790 191 P CB 0.524 32.420 31.700 0.327 0.000 0.780 192 E N -1.120 119.251 120.200 0.286 0.000 2.558 192 E HA 0.454 4.802 4.350 -0.003 0.000 0.205 192 E C 0.712 177.411 176.600 0.166 0.000 1.006 192 E CA -0.035 56.514 56.400 0.249 0.000 0.961 192 E CB 0.264 30.084 29.700 0.200 0.000 1.044 192 E HN 0.084 nan 8.360 nan 0.000 0.465 193 G N 0.544 109.425 108.800 0.134 0.000 2.384 193 G HA2 -0.153 3.805 3.960 -0.003 0.000 0.668 193 G HA3 -0.153 3.805 3.960 -0.003 0.000 0.668 193 G C -2.325 172.593 174.900 0.030 0.000 1.280 193 G CA -0.720 44.419 45.100 0.065 0.000 0.992 193 G HN -0.107 nan 8.290 nan 0.000 0.512 194 P HA 0.062 nan 4.420 nan 0.000 0.218 194 P C 0.960 178.151 177.300 -0.182 0.000 1.149 194 P CA 1.810 64.779 63.100 -0.217 0.000 0.817 194 P CB -0.047 31.556 31.700 -0.162 0.000 0.785 195 D N -1.030 119.342 120.400 -0.047 0.000 2.317 195 D HA -0.042 4.596 4.640 -0.003 0.000 0.211 195 D C 0.825 177.167 176.300 0.070 0.000 0.966 195 D CA 0.546 54.546 54.000 -0.000 0.000 0.876 195 D CB -0.272 40.532 40.800 0.006 0.000 0.927 195 D HN 0.236 nan 8.370 nan 0.000 0.519 196 S N -0.960 114.815 115.700 0.125 0.000 2.632 196 S HA 0.554 5.022 4.470 -0.003 0.000 0.271 196 S C 0.086 174.825 174.600 0.233 0.000 1.260 196 S CA -0.772 57.528 58.200 0.167 0.000 1.010 196 S CB 2.084 65.385 63.200 0.169 0.000 0.965 196 S HN -0.012 nan 8.310 nan 0.000 0.534 197 T N -0.324 114.330 114.554 0.167 0.000 2.896 197 T HA 0.518 4.866 4.350 -0.003 0.000 0.297 197 T C 0.522 175.178 174.700 -0.074 0.000 1.108 197 T CA -0.787 61.344 62.100 0.051 0.000 1.004 197 T CB 0.866 69.787 68.868 0.087 0.000 1.159 197 T HN 0.787 nan 8.240 nan 0.000 0.499 198 I N 1.829 122.280 120.570 -0.197 0.000 3.875 198 I HA 0.319 4.487 4.170 -0.003 0.000 0.329 198 I C 1.611 177.568 176.117 -0.266 0.000 1.295 198 I CA 0.038 61.177 61.300 -0.268 0.000 1.129 198 I CB -0.197 37.707 38.000 -0.160 0.000 1.008 198 I HN 0.451 nan 8.210 nan 0.000 0.413 199 L N 2.237 123.372 121.223 -0.147 0.000 2.131 199 L HA -0.183 4.155 4.340 -0.003 0.000 0.210 199 L C 2.780 179.627 176.870 -0.038 0.000 1.092 199 L CA 1.512 56.323 54.840 -0.048 0.000 0.759 199 L CB -0.958 41.118 42.059 0.029 0.000 0.903 199 L HN 0.625 nan 8.230 nan 0.000 0.435 200 H N 0.505 119.553 119.070 -0.036 0.000 2.539 200 H HA 0.055 4.610 4.556 -0.003 0.000 0.267 200 H C 0.701 175.983 175.328 -0.078 0.000 0.982 200 H CA -0.062 55.962 56.048 -0.041 0.000 1.146 200 H CB 0.042 29.778 29.762 -0.043 0.000 1.382 200 H HN 0.452 nan 8.280 nan 0.000 0.577 201 R N 0.603 120.820 120.500 -0.473 0.000 2.795 201 R HA 0.301 4.639 4.340 -0.003 0.000 0.320 201 R C -2.435 173.768 176.300 -0.161 0.000 1.223 201 R CA -1.381 54.455 56.100 -0.440 0.000 1.305 201 R CB 0.436 30.200 30.300 -0.892 0.000 1.318 201 R HN 0.037 nan 8.270 nan 0.000 0.636 202 P HA -0.170 nan 4.420 nan 0.000 0.220 202 P C -0.006 177.351 177.300 0.095 0.000 1.148 202 P CA 1.344 64.471 63.100 0.044 0.000 0.803 202 P CB 0.209 31.942 31.700 0.056 0.000 0.782 203 D N -2.603 117.872 120.400 0.125 0.000 2.349 203 D HA -0.039 4.599 4.640 -0.003 0.000 0.214 203 D C 0.683 177.001 176.300 0.030 0.000 1.063 203 D CA -0.130 53.919 54.000 0.082 0.000 0.847 203 D CB -1.156 39.694 40.800 0.082 0.000 0.933 203 D HN 0.273 nan 8.370 nan 0.000 0.513 204 H N 1.161 120.182 119.070 -0.081 0.000 2.546 204 H HA 0.214 4.768 4.556 -0.003 0.000 0.365 204 H C -1.980 173.311 175.328 -0.062 0.000 1.220 204 H CA -1.642 54.356 56.048 -0.084 0.000 1.386 204 H CB 0.890 30.622 29.762 -0.050 0.000 1.510 204 H HN 0.020 nan 8.280 nan 0.000 0.591 205 P HA -0.065 nan 4.420 nan 0.000 0.271 205 P C 0.044 177.375 177.300 0.051 0.000 1.216 205 P CA 0.025 63.129 63.100 0.006 0.000 0.776 205 P CB 0.891 32.603 31.700 0.021 0.000 0.881 206 V N 4.811 124.711 119.914 -0.023 0.000 2.655 206 V HA 0.083 4.201 4.120 -0.003 0.000 0.300 206 V C 0.208 176.327 176.094 0.043 0.000 1.044 206 V CA 0.448 62.740 62.300 -0.012 0.000 1.095 206 V CB -0.419 31.243 31.823 -0.267 0.000 0.952 206 V HN 0.311 nan 8.190 nan 0.000 0.485 207 L N 5.549 126.850 121.223 0.129 0.000 2.256 207 L HA 0.671 5.009 4.340 -0.003 0.000 0.261 207 L C 0.403 177.401 176.870 0.213 0.000 1.022 207 L CA -1.197 53.714 54.840 0.119 0.000 0.828 207 L CB 1.338 43.425 42.059 0.047 0.000 1.374 207 L HN 0.722 nan 8.230 nan 0.000 0.436 208 H N -1.113 118.121 119.070 0.273 0.000 2.820 208 H HA -0.111 4.443 4.556 -0.003 0.000 0.295 208 H C -0.614 174.880 175.328 0.276 0.000 1.187 208 H CA 0.713 56.931 56.048 0.285 0.000 1.144 208 H CB -1.859 28.081 29.762 0.297 0.000 1.354 208 H HN 0.315 nan 8.280 nan 0.000 0.395 209 V N -0.659 119.452 119.914 0.328 0.000 2.435 209 V HA 0.639 4.757 4.120 -0.003 0.000 0.290 209 V C 0.973 177.317 176.094 0.418 0.000 1.030 209 V CA -0.290 62.175 62.300 0.275 0.000 0.881 209 V CB 2.123 34.020 31.823 0.124 0.000 0.983 209 V HN 0.384 nan 8.190 nan 0.000 0.445 210 S N 3.296 119.185 115.700 0.315 0.000 2.661 210 S HA 0.250 4.718 4.470 -0.003 0.000 0.265 210 S C 0.518 174.924 174.600 -0.324 0.000 1.225 210 S CA -0.029 58.321 58.200 0.250 0.000 0.986 210 S CB 0.664 63.996 63.200 0.221 0.000 1.008 210 S HN 1.011 nan 8.310 nan 0.000 0.565 211 W N 1.472 122.039 121.300 -1.222 0.000 2.338 211 W HA -0.131 4.527 4.660 -0.003 0.000 0.304 211 W C 1.959 178.036 176.519 -0.736 0.000 1.212 211 W CA 1.911 58.297 57.345 -1.599 0.000 1.264 211 W CB -0.489 28.050 29.460 -1.534 0.000 1.142 211 W HN 0.701 nan 8.180 nan 0.000 0.512 212 N N 0.426 119.042 118.700 -0.141 0.000 2.120 212 N HA -0.185 4.553 4.740 -0.003 0.000 0.188 212 N C 1.138 176.540 175.510 -0.180 0.000 1.024 212 N CA 1.907 54.905 53.050 -0.087 0.000 0.852 212 N CB -0.873 37.687 38.487 0.121 0.000 1.003 212 N HN 0.211 nan 8.380 nan 0.000 0.424 213 D N 1.197 121.561 120.400 -0.061 0.000 2.123 213 D HA -0.090 4.548 4.640 -0.003 0.000 0.196 213 D C 1.837 177.951 176.300 -0.310 0.000 0.992 213 D CA 1.032 55.049 54.000 0.029 0.000 0.833 213 D CB -0.262 40.697 40.800 0.266 0.000 0.954 213 D HN 0.237 nan 8.370 nan 0.000 0.455 214 A N 0.615 123.032 122.820 -0.673 0.000 1.898 214 A HA -0.096 4.222 4.320 -0.003 0.000 0.216 214 A C 2.548 179.612 177.584 -0.867 0.000 1.181 214 A CA 0.989 52.228 52.037 -1.331 0.000 0.620 214 A CB -0.663 17.378 19.000 -1.598 0.000 0.819 214 A HN 0.136 nan 8.150 nan 0.000 0.442 215 V N 0.034 119.459 119.914 -0.815 0.000 2.343 215 V HA -0.268 3.850 4.120 -0.003 0.000 0.247 215 V C 3.065 178.912 176.094 -0.411 0.000 1.051 215 V CA 1.946 63.855 62.300 -0.651 0.000 1.036 215 V CB -1.308 30.025 31.823 -0.816 0.000 0.654 215 V HN 0.613 nan 8.190 nan 0.000 0.451 216 A N -0.735 121.844 122.820 -0.401 0.000 1.883 216 A HA -0.303 4.015 4.320 -0.003 0.000 0.217 216 A C 2.175 179.450 177.584 -0.515 0.000 1.186 216 A CA 2.337 54.158 52.037 -0.360 0.000 0.624 216 A CB -0.872 17.832 19.000 -0.492 0.000 0.822 216 A HN 0.648 nan 8.150 nan 0.000 0.444 217 Y N 0.125 119.871 120.300 -0.922 0.000 2.097 217 Y HA -0.311 4.237 4.550 -0.003 0.000 0.282 217 Y C 2.683 178.395 175.900 -0.313 0.000 1.152 217 Y CA 1.845 59.257 58.100 -1.146 0.000 1.136 217 Y CB -0.836 37.282 38.460 -0.570 0.000 0.975 217 Y HN 0.378 nan 8.280 nan 0.000 0.498 218 c N 0.085 118.660 118.600 -0.042 0.000 2.429 218 c HA -0.200 4.368 4.570 -0.003 0.000 0.277 218 c C 2.890 176.911 174.090 -0.114 0.000 1.262 218 c CA 1.991 58.340 56.329 0.032 0.000 1.733 218 c CB -1.604 40.969 42.510 0.106 0.000 2.010 218 c HN 0.824 nan 8.230 nan 0.000 0.483 219 T N -2.126 112.344 114.554 -0.140 0.000 2.821 219 T HA -0.259 4.089 4.350 -0.003 0.000 0.267 219 T C 1.605 176.249 174.700 -0.094 0.000 1.046 219 T CA 1.466 63.501 62.100 -0.108 0.000 1.139 219 T CB -0.684 68.126 68.868 -0.096 0.000 0.871 219 T HN 0.731 nan 8.240 nan 0.000 0.454 220 W N 2.595 123.718 121.300 -0.295 0.000 2.342 220 W HA 0.084 4.742 4.660 -0.003 0.000 0.297 220 W C 2.310 178.664 176.519 -0.274 0.000 1.213 220 W CA 1.190 58.389 57.345 -0.243 0.000 1.251 220 W CB -0.424 28.917 29.460 -0.198 0.000 1.136 220 W HN 0.334 nan 8.180 nan 0.000 0.526 221 A N 0.123 122.698 122.820 -0.407 0.000 2.252 221 A HA 0.360 4.678 4.320 -0.003 0.000 0.207 221 A C 1.685 179.053 177.584 -0.359 0.000 1.194 221 A CA 1.008 52.721 52.037 -0.540 0.000 0.809 221 A CB -1.292 17.487 19.000 -0.369 0.000 0.814 221 A HN 0.998 nan 8.150 nan 0.000 0.482 222 G N -0.789 107.838 108.800 -0.289 0.000 2.160 222 G HA2 -0.249 3.709 3.960 -0.003 0.000 0.244 222 G HA3 -0.249 3.709 3.960 -0.003 0.000 0.244 222 G C 0.174 175.009 174.900 -0.108 0.000 1.022 222 G CA 0.878 45.865 45.100 -0.190 0.000 0.741 222 G HN 0.637 nan 8.290 nan 0.000 0.508 223 K N -1.127 119.225 120.400 -0.081 0.000 2.047 223 K HA 0.863 5.181 4.320 -0.003 0.000 0.244 223 K C 0.484 177.085 176.600 0.002 0.000 1.048 223 K CA -0.836 55.447 56.287 -0.007 0.000 0.871 223 K CB 1.341 33.865 32.500 0.040 0.000 1.445 223 K HN 0.477 nan 8.250 nan 0.000 0.514 224 R N -0.474 120.056 120.500 0.050 0.000 2.747 224 R HA 0.425 4.763 4.340 -0.003 0.000 0.272 224 R C -1.282 175.062 176.300 0.073 0.000 1.032 224 R CA -0.956 55.156 56.100 0.020 0.000 0.896 224 R CB 0.273 30.582 30.300 0.016 0.000 1.253 224 R HN 0.309 nan 8.270 nan 0.000 0.461 225 L N 1.919 123.149 121.223 0.013 0.000 2.439 225 L HA 0.388 4.726 4.340 -0.003 0.000 0.269 225 L C -1.792 175.167 176.870 0.149 0.000 1.179 225 L CA -1.905 52.987 54.840 0.086 0.000 0.828 225 L CB 0.654 42.695 42.059 -0.031 0.000 1.106 225 L HN 0.490 nan 8.230 nan 0.000 0.467 226 P HA 0.116 nan 4.420 nan 0.000 0.277 226 P C -0.532 176.897 177.300 0.215 0.000 1.240 226 P CA -0.473 62.772 63.100 0.240 0.000 0.798 226 P CB 0.744 32.680 31.700 0.394 0.000 0.979 227 T N -2.365 112.270 114.554 0.135 0.000 2.726 227 T HA 0.054 4.402 4.350 -0.003 0.000 0.294 227 T C 1.248 176.087 174.700 0.232 0.000 1.013 227 T CA -0.259 61.929 62.100 0.146 0.000 0.996 227 T CB 0.504 69.416 68.868 0.073 0.000 1.016 227 T HN 0.527 nan 8.240 nan 0.000 0.529 228 E N 0.283 120.609 120.200 0.210 0.000 2.072 228 E HA -0.126 4.222 4.350 -0.003 0.000 0.191 228 E C 2.354 179.145 176.600 0.319 0.000 0.985 228 E CA 1.019 57.565 56.400 0.242 0.000 0.801 228 E CB -0.546 29.250 29.700 0.159 0.000 0.750 228 E HN 0.785 nan 8.360 nan 0.000 0.452 229 A N 1.234 124.207 122.820 0.254 0.000 1.883 229 A HA -0.247 4.071 4.320 -0.003 0.000 0.217 229 A C 1.950 179.735 177.584 0.336 0.000 1.186 229 A CA 1.800 54.042 52.037 0.341 0.000 0.624 229 A CB -0.596 18.542 19.000 0.230 0.000 0.822 229 A HN 0.326 nan 8.150 nan 0.000 0.444 230 E N -1.711 118.605 120.200 0.194 0.000 2.058 230 E HA -0.256 4.092 4.350 -0.003 0.000 0.194 230 E C 1.783 178.594 176.600 0.351 0.000 0.997 230 E CA 1.390 57.883 56.400 0.155 0.000 0.801 230 E CB -0.270 29.306 29.700 -0.208 0.000 0.746 230 E HN 0.827 nan 8.360 nan 0.000 0.450 231 W N 1.966 123.385 121.300 0.199 0.000 2.333 231 W HA -0.242 4.416 4.660 -0.003 0.000 0.316 231 W C 2.283 178.890 176.519 0.147 0.000 1.215 231 W CA 2.031 59.494 57.345 0.197 0.000 1.278 231 W CB -0.019 29.557 29.460 0.193 0.000 1.154 231 W HN 0.044 nan 8.180 nan 0.000 0.486 232 E N -1.135 119.430 120.200 0.608 0.000 2.051 232 E HA -0.339 4.009 4.350 -0.003 0.000 0.192 232 E C 2.166 178.775 176.600 0.014 0.000 0.991 232 E CA 1.586 58.247 56.400 0.436 0.000 0.799 232 E CB -0.775 29.243 29.700 0.530 0.000 0.748 232 E HN 0.392 nan 8.360 nan 0.000 0.449 233 Y N 1.362 121.373 120.300 -0.482 0.000 2.114 233 Y HA -0.283 4.265 4.550 -0.003 0.000 0.282 233 Y C 2.355 178.095 175.900 -0.267 0.000 1.165 233 Y CA 2.055 59.579 58.100 -0.961 0.000 1.148 233 Y CB -0.569 37.272 38.460 -1.032 0.000 0.972 233 Y HN 0.007 nan 8.280 nan 0.000 0.504 234 S N -1.055 114.523 115.700 -0.204 0.000 2.355 234 S HA -0.242 4.226 4.470 -0.003 0.000 0.222 234 S C 2.321 176.747 174.600 -0.290 0.000 1.031 234 S CA 1.132 59.228 58.200 -0.172 0.000 0.993 234 S CB -1.216 61.889 63.200 -0.158 0.000 0.859 234 S HN 0.752 nan 8.310 nan 0.000 0.453 235 c N 2.701 121.020 118.600 -0.468 0.000 2.401 235 c HA -0.089 4.479 4.570 -0.003 0.000 0.276 235 c C 2.684 176.577 174.090 -0.328 0.000 1.233 235 c CA 1.066 57.101 56.329 -0.491 0.000 1.753 235 c CB -1.261 40.895 42.510 -0.590 0.000 2.029 235 c HN 0.505 nan 8.230 nan 0.000 0.478 236 R N 0.015 120.338 120.500 -0.295 0.000 2.189 236 R HA 0.077 4.415 4.340 -0.003 0.000 0.223 236 R C 1.700 177.744 176.300 -0.427 0.000 1.092 236 R CA 0.880 56.817 56.100 -0.271 0.000 0.989 236 R CB -0.538 29.674 30.300 -0.147 0.000 0.876 236 R HN 0.707 nan 8.270 nan 0.000 0.457 237 G N 0.229 108.596 108.800 -0.722 0.000 2.305 237 G HA2 -0.259 3.699 3.960 -0.003 0.000 0.287 237 G HA3 -0.259 3.699 3.960 -0.003 0.000 0.287 237 G C 0.746 174.956 174.900 -1.151 0.000 1.036 237 G CA 0.608 44.975 45.100 -1.221 0.000 0.887 237 G HN 0.599 nan 8.290 nan 0.000 0.505 238 G N -2.171 106.043 108.800 -0.976 0.000 2.179 238 G HA2 -0.222 3.736 3.960 -0.003 0.000 0.260 238 G HA3 -0.222 3.736 3.960 -0.003 0.000 0.260 238 G C 0.421 175.233 174.900 -0.146 0.000 0.977 238 G CA 0.635 45.508 45.100 -0.378 0.000 0.641 238 G HN 1.366 nan 8.290 nan 0.000 0.533 239 L N -0.050 121.077 121.223 -0.159 0.000 2.343 239 L HA 0.639 4.977 4.340 -0.003 0.000 0.275 239 L C 0.459 177.352 176.870 0.038 0.000 1.056 239 L CA -1.263 53.548 54.840 -0.049 0.000 0.804 239 L CB 1.391 43.396 42.059 -0.089 0.000 1.203 239 L HN 0.278 nan 8.230 nan 0.000 0.440 240 H N 3.219 122.282 119.070 -0.013 0.000 2.519 240 H HA 0.246 4.800 4.556 -0.003 0.000 0.316 240 H C -0.083 175.237 175.328 -0.013 0.000 1.065 240 H CA -0.300 55.760 56.048 0.019 0.000 1.264 240 H CB 0.544 30.323 29.762 0.029 0.000 1.413 240 H HN 0.556 nan 8.280 nan 0.000 0.465 241 N N 3.187 121.558 118.700 -0.548 0.000 2.735 241 N HA -0.196 4.542 4.740 -0.003 0.000 0.248 241 N C -0.891 174.455 175.510 -0.274 0.000 1.083 241 N CA 0.577 53.340 53.050 -0.480 0.000 0.703 241 N CB -0.649 37.449 38.487 -0.648 0.000 1.005 241 N HN 0.617 nan 8.380 nan 0.000 0.550 242 R N 0.124 120.484 120.500 -0.234 0.000 2.573 242 R HA 0.392 4.730 4.340 -0.003 0.000 0.272 242 R C 1.836 177.915 176.300 -0.368 0.000 1.009 242 R CA -0.812 55.133 56.100 -0.259 0.000 1.059 242 R CB 0.400 30.567 30.300 -0.222 0.000 1.112 242 R HN 0.053 nan 8.270 nan 0.000 0.517 243 L N 0.449 121.343 121.223 -0.548 0.000 2.017 243 L HA -0.055 4.283 4.340 -0.003 0.000 0.208 243 L C 0.180 176.507 176.870 -0.905 0.000 1.073 243 L CA 1.677 55.977 54.840 -0.901 0.000 0.745 243 L CB -0.165 40.978 42.059 -1.526 0.000 0.894 243 L HN 0.297 nan 8.230 nan 0.000 0.432 244 F N -2.395 117.265 119.950 -0.483 0.000 2.598 244 F HA 0.378 4.904 4.527 -0.003 0.000 0.327 244 F C -1.581 173.734 175.800 -0.809 0.000 1.057 244 F CA -2.623 54.879 58.000 -0.830 0.000 0.957 244 F CB -0.342 37.733 39.000 -1.541 0.000 1.278 244 F HN -0.400 nan 8.300 nan 0.000 0.484 245 P HA -0.172 nan 4.420 nan 0.000 0.217 245 P C 0.766 177.982 177.300 -0.141 0.000 1.148 245 P CA 2.025 64.957 63.100 -0.280 0.000 0.828 245 P CB -0.090 31.566 31.700 -0.074 0.000 0.783 246 W N -2.169 119.173 121.300 0.070 0.000 3.211 246 W HA 0.595 5.253 4.660 -0.003 0.000 0.292 246 W C 0.564 177.081 176.519 -0.003 0.000 1.268 246 W CA 0.432 57.793 57.345 0.026 0.000 1.702 246 W CB -0.238 29.235 29.460 0.022 0.000 1.092 246 W HN 0.008 nan 8.180 nan 0.000 0.643 247 G N 0.846 109.546 108.800 -0.168 0.000 2.278 247 G HA2 -0.173 3.785 3.960 -0.003 0.000 0.265 247 G HA3 -0.173 3.785 3.960 -0.003 0.000 0.265 247 G C -0.088 174.765 174.900 -0.078 0.000 1.329 247 G CA -0.079 44.993 45.100 -0.046 0.000 1.017 247 G HN -0.048 nan 8.290 nan 0.000 0.472 248 N N 0.210 118.930 118.700 0.033 0.000 2.220 248 N HA 0.144 4.882 4.740 -0.003 0.000 0.195 248 N C 0.108 175.786 175.510 0.281 0.000 1.123 248 N CA 0.401 53.458 53.050 0.013 0.000 0.874 248 N CB 0.541 39.000 38.487 -0.047 0.000 0.995 248 N HN 0.328 nan 8.380 nan 0.000 0.498 249 K N 1.252 121.865 120.400 0.355 0.000 2.183 249 K HA 0.138 4.456 4.320 -0.003 0.000 0.274 249 K C 0.906 177.775 176.600 0.447 0.000 1.009 249 K CA -0.475 56.009 56.287 0.329 0.000 0.888 249 K CB 2.391 34.979 32.500 0.147 0.000 1.078 249 K HN -0.102 nan 8.250 nan 0.000 0.459 250 L N 2.961 124.365 121.223 0.302 0.000 2.046 250 L HA -0.159 4.179 4.340 -0.003 0.000 0.208 250 L C 0.425 177.246 176.870 -0.081 0.000 1.077 250 L CA 2.025 56.889 54.840 0.041 0.000 0.747 250 L CB -0.008 42.062 42.059 0.017 0.000 0.896 250 L HN 0.595 nan 8.230 nan 0.000 0.432 251 Q N 0.922 120.648 119.800 -0.122 0.000 2.788 251 Q HA 0.308 4.646 4.340 -0.003 0.000 0.261 251 Q C -2.314 173.542 176.000 -0.240 0.000 1.029 251 Q CA -2.138 53.507 55.803 -0.263 0.000 0.848 251 Q CB 0.919 29.482 28.738 -0.292 0.000 1.185 251 Q HN 0.196 nan 8.270 nan 0.000 0.482 252 P HA -0.034 nan 4.420 nan 0.000 0.268 252 P C -0.573 176.608 177.300 -0.198 0.000 1.204 252 P CA 0.078 62.996 63.100 -0.303 0.000 0.768 252 P CB 0.571 31.946 31.700 -0.542 0.000 0.842 253 K N 2.299 122.639 120.400 -0.100 0.000 3.020 253 K HA -0.215 4.103 4.320 -0.003 0.000 0.266 253 K C 0.991 177.562 176.600 -0.048 0.000 1.067 253 K CA 0.752 57.009 56.287 -0.050 0.000 0.780 253 K CB -2.420 30.069 32.500 -0.019 0.000 1.220 253 K HN 0.938 nan 8.250 nan 0.000 0.483 254 G N -0.048 108.704 108.800 -0.079 0.000 2.155 254 G HA2 -0.356 3.602 3.960 -0.003 0.000 0.257 254 G HA3 -0.356 3.602 3.960 -0.003 0.000 0.257 254 G C -0.209 174.627 174.900 -0.106 0.000 0.983 254 G CA 0.760 45.807 45.100 -0.089 0.000 0.676 254 G HN 0.444 nan 8.290 nan 0.000 0.528 255 Q N 0.072 119.816 119.800 -0.092 0.000 2.282 255 Q HA 0.463 4.801 4.340 -0.003 0.000 0.260 255 Q C -0.130 175.842 176.000 -0.047 0.000 0.964 255 Q CA -0.894 54.908 55.803 -0.002 0.000 0.880 255 Q CB 1.235 30.063 28.738 0.150 0.000 1.286 255 Q HN 0.483 nan 8.270 nan 0.000 0.445 256 H N 1.797 120.924 119.070 0.095 0.000 2.803 256 H HA -0.013 4.541 4.556 -0.003 0.000 0.330 256 H C -0.378 175.011 175.328 0.102 0.000 1.057 256 H CA 0.731 56.819 56.048 0.066 0.000 1.458 256 H CB 0.699 30.551 29.762 0.150 0.000 1.470 256 H HN 0.719 nan 8.280 nan 0.000 0.560 257 Y N 0.554 120.593 120.300 -0.435 0.000 2.481 257 Y HA 0.388 4.936 4.550 -0.003 0.000 0.247 257 Y C 0.612 176.058 175.900 -0.757 0.000 1.151 257 Y CA -0.004 57.654 58.100 -0.736 0.000 1.238 257 Y CB 0.945 38.322 38.460 -1.805 0.000 1.179 257 Y HN 0.693 nan 8.280 nan 0.000 0.524 258 A N -0.243 122.117 122.820 -0.767 0.000 2.612 258 A HA 0.465 4.783 4.320 -0.003 0.000 0.293 258 A C -1.423 175.542 177.584 -1.031 0.000 1.075 258 A CA -0.880 50.642 52.037 -0.859 0.000 0.680 258 A CB 0.677 19.582 19.000 -0.158 0.000 1.279 258 A HN -0.017 nan 8.150 nan 0.000 0.411 259 N N 1.228 119.454 118.700 -0.790 0.000 2.602 259 N HA 0.471 5.209 4.740 -0.003 0.000 0.238 259 N C -0.163 175.296 175.510 -0.084 0.000 1.084 259 N CA -0.044 52.824 53.050 -0.305 0.000 0.952 259 N CB -0.446 38.017 38.487 -0.041 0.000 1.244 259 N HN 0.698 nan 8.380 nan 0.000 0.512 260 I N -1.732 118.787 120.570 -0.084 0.000 3.690 260 I HA 0.671 4.839 4.170 -0.003 0.000 0.280 260 I C -0.633 175.594 176.117 0.183 0.000 1.145 260 I CA -1.137 60.173 61.300 0.017 0.000 1.144 260 I CB 1.262 39.125 38.000 -0.228 0.000 1.378 260 I HN 0.148 nan 8.210 nan 0.000 0.478 261 W N 2.091 123.439 121.300 0.081 0.000 2.417 261 W HA 0.516 5.174 4.660 -0.003 0.000 0.317 261 W C -1.534 175.122 176.519 0.227 0.000 1.121 261 W CA -0.186 57.273 57.345 0.189 0.000 1.208 261 W CB 1.797 31.419 29.460 0.271 0.000 1.253 261 W HN 0.570 nan 8.180 nan 0.000 0.533 262 Q N 2.920 122.766 119.800 0.078 0.000 2.337 262 Q HA 0.711 5.049 4.340 -0.003 0.000 0.266 262 Q C 0.240 176.284 176.000 0.073 0.000 1.023 262 Q CA 0.137 56.056 55.803 0.193 0.000 0.829 262 Q CB 2.071 30.846 28.738 0.062 0.000 1.306 262 Q HN 0.819 nan 8.270 nan 0.000 0.449 263 G N 1.026 109.994 108.800 0.281 0.000 2.396 263 G HA2 -0.165 3.793 3.960 -0.003 0.000 0.254 263 G HA3 -0.165 3.793 3.960 -0.003 0.000 0.254 263 G C -1.277 173.790 174.900 0.279 0.000 1.248 263 G CA -0.920 44.310 45.100 0.215 0.000 1.033 263 G HN 0.609 nan 8.290 nan 0.000 0.502 264 E N 0.017 120.362 120.200 0.241 0.000 2.044 264 E HA 0.481 4.829 4.350 -0.003 0.000 0.282 264 E C -0.551 176.107 176.600 0.096 0.000 1.031 264 E CA -0.683 55.775 56.400 0.096 0.000 0.824 264 E CB 0.254 29.979 29.700 0.042 0.000 1.076 264 E HN 0.462 nan 8.360 nan 0.000 0.395 265 F N 6.981 126.667 119.950 -0.440 0.000 2.443 265 F HA 0.252 4.777 4.527 -0.003 0.000 0.353 265 F C -1.601 173.741 175.800 -0.763 0.000 1.101 265 F CA -1.810 55.572 58.000 -1.031 0.000 1.226 265 F CB 1.096 39.099 39.000 -1.660 0.000 1.140 265 F HN 0.426 nan 8.300 nan 0.000 0.557 266 P HA 0.023 nan 4.420 nan 0.000 0.268 266 P C 1.094 178.118 177.300 -0.461 0.000 1.329 266 P CA 0.486 62.461 63.100 -1.874 0.000 0.899 266 P CB 0.029 30.493 31.700 -2.059 0.000 1.378 267 V N -2.634 117.141 119.914 -0.231 0.000 2.323 267 V HA 0.066 4.184 4.120 -0.003 0.000 0.244 267 V C 0.635 176.787 176.094 0.096 0.000 1.041 267 V CA 1.439 63.707 62.300 -0.054 0.000 1.025 267 V CB -1.619 30.168 31.823 -0.060 0.000 0.656 267 V HN 0.016 nan 8.190 nan 0.000 0.451 268 T N 2.477 117.167 114.554 0.227 0.000 2.881 268 T HA 0.421 4.769 4.350 -0.003 0.000 0.291 268 T C -0.958 173.788 174.700 0.078 0.000 0.990 268 T CA -0.204 61.977 62.100 0.135 0.000 0.976 268 T CB 1.152 70.054 68.868 0.056 0.000 0.970 268 T HN 0.406 nan 8.240 nan 0.000 0.438 269 N N 1.884 120.339 118.700 -0.409 0.000 2.469 269 N HA 0.212 4.950 4.740 -0.003 0.000 0.253 269 N C 1.339 176.567 175.510 -0.470 0.000 0.970 269 N CA -0.456 51.981 53.050 -1.022 0.000 0.940 269 N CB 1.565 39.121 38.487 -1.552 0.000 1.128 269 N HN 0.676 nan 8.380 nan 0.000 0.503 270 T N 0.213 114.561 114.554 -0.344 0.000 2.995 270 T HA 0.088 4.436 4.350 -0.003 0.000 0.269 270 T C 1.279 175.867 174.700 -0.187 0.000 1.091 270 T CA 0.735 62.721 62.100 -0.189 0.000 1.128 270 T CB -0.422 68.382 68.868 -0.105 0.000 0.891 270 T HN 0.658 nan 8.240 nan 0.000 0.492 271 G N 1.475 110.136 108.800 -0.233 0.000 2.179 271 G HA2 -0.338 3.620 3.960 -0.003 0.000 0.257 271 G HA3 -0.338 3.620 3.960 -0.003 0.000 0.257 271 G C 0.472 175.266 174.900 -0.177 0.000 1.010 271 G CA 0.666 45.654 45.100 -0.188 0.000 0.736 271 G HN 0.653 nan 8.290 nan 0.000 0.513 272 E N 0.450 120.550 120.200 -0.167 0.000 2.118 272 E HA -0.208 4.140 4.350 -0.003 0.000 0.195 272 E C 1.984 178.426 176.600 -0.263 0.000 0.992 272 E CA 1.664 57.977 56.400 -0.145 0.000 0.804 272 E CB -0.097 29.570 29.700 -0.055 0.000 0.741 272 E HN 0.643 nan 8.360 nan 0.000 0.458 273 D N -1.658 118.501 120.400 -0.402 0.000 2.349 273 D HA 0.042 4.680 4.640 -0.003 0.000 0.224 273 D C 1.208 177.487 176.300 -0.035 0.000 1.029 273 D CA 0.857 54.606 54.000 -0.419 0.000 0.879 273 D CB 0.406 40.925 40.800 -0.469 0.000 0.906 273 D HN 0.331 nan 8.370 nan 0.000 0.528 274 G N -1.145 107.520 108.800 -0.226 0.000 2.201 274 G HA2 -0.151 3.807 3.960 -0.003 0.000 0.212 274 G HA3 -0.151 3.807 3.960 -0.003 0.000 0.212 274 G C -0.131 174.110 174.900 -1.098 0.000 0.994 274 G CA -0.165 44.566 45.100 -0.614 0.000 0.644 274 G HN 0.278 nan 8.290 nan 0.000 0.508 275 F N 0.062 120.001 119.950 -0.019 0.000 2.588 275 F HA 0.559 5.084 4.527 -0.003 0.000 0.318 275 F C 0.854 176.616 175.800 -0.065 0.000 1.155 275 F CA -0.830 57.159 58.000 -0.019 0.000 0.967 275 F CB 1.613 40.634 39.000 0.036 0.000 1.236 275 F HN -0.042 nan 8.300 nan 0.000 0.455 276 Q N 1.744 121.571 119.800 0.045 0.000 2.107 276 Q HA 0.174 4.512 4.340 -0.003 0.000 0.195 276 Q C 1.574 177.520 176.000 -0.090 0.000 0.964 276 Q CA 0.918 56.693 55.803 -0.046 0.000 0.833 276 Q CB 0.159 28.850 28.738 -0.080 0.000 0.910 276 Q HN 0.928 nan 8.270 nan 0.000 0.465 277 G N 0.596 109.287 108.800 -0.181 0.000 2.783 277 G HA2 0.141 4.099 3.960 -0.003 0.000 0.182 277 G HA3 0.141 4.099 3.960 -0.003 0.000 0.182 277 G C 0.022 174.569 174.900 -0.589 0.000 1.516 277 G CA 0.147 44.853 45.100 -0.655 0.000 1.079 277 G HN 0.319 nan 8.290 nan 0.000 0.573 278 T N -1.942 112.407 114.554 -0.342 0.000 2.813 278 T HA 0.581 4.929 4.350 -0.003 0.000 0.297 278 T C 0.126 174.738 174.700 -0.148 0.000 1.036 278 T CA 0.140 62.193 62.100 -0.077 0.000 1.044 278 T CB 1.356 70.305 68.868 0.134 0.000 0.993 278 T HN 0.979 nan 8.240 nan 0.000 0.535 279 A N 1.813 124.303 122.820 -0.551 0.000 2.322 279 A HA 0.799 5.117 4.320 -0.003 0.000 0.327 279 A C -2.734 174.139 177.584 -1.185 0.000 1.134 279 A CA -2.513 48.788 52.037 -1.227 0.000 0.831 279 A CB 0.336 18.359 19.000 -1.629 0.000 1.288 279 A HN 0.669 nan 8.150 nan 0.000 0.472 280 P HA 0.037 nan 4.420 nan 0.000 0.266 280 P C 1.282 178.287 177.300 -0.492 0.000 1.193 280 P CA 0.323 63.027 63.100 -0.660 0.000 0.770 280 P CB 0.378 31.862 31.700 -0.360 0.000 0.836 281 V N -0.067 119.575 119.914 -0.453 0.000 2.867 281 V HA -0.182 3.936 4.120 -0.003 0.000 0.260 281 V C 1.056 176.964 176.094 -0.309 0.000 1.099 281 V CA 2.144 64.234 62.300 -0.351 0.000 1.122 281 V CB -1.332 30.259 31.823 -0.388 0.000 0.708 281 V HN 0.516 nan 8.190 nan 0.000 0.490 282 D N 0.772 120.865 120.400 -0.513 0.000 2.342 282 D HA 0.358 4.996 4.640 -0.003 0.000 0.221 282 D C 0.769 176.944 176.300 -0.209 0.000 1.101 282 D CA 0.383 54.121 54.000 -0.436 0.000 0.837 282 D CB -0.057 40.431 40.800 -0.520 0.000 0.938 282 D HN 0.689 nan 8.370 nan 0.000 0.508 283 A N 0.106 122.835 122.820 -0.152 0.000 2.386 283 A HA 0.521 4.839 4.320 -0.003 0.000 0.248 283 A C -0.081 177.585 177.584 0.136 0.000 1.082 283 A CA -0.308 51.633 52.037 -0.161 0.000 0.789 283 A CB -0.214 18.542 19.000 -0.406 0.000 1.025 283 A HN 0.168 nan 8.150 nan 0.000 0.490 284 F N -2.181 117.781 119.950 0.019 0.000 2.183 284 F HA -0.127 4.398 4.527 -0.003 0.000 0.318 284 F C -2.348 173.419 175.800 -0.056 0.000 1.271 284 F CA 0.468 58.435 58.000 -0.055 0.000 0.912 284 F CB -1.377 37.571 39.000 -0.087 0.000 4.135 284 F HN 0.489 nan 8.300 nan 0.000 0.137 285 P HA 0.211 nan 4.420 nan 0.000 0.272 285 P C -2.401 174.710 177.300 -0.315 0.000 1.223 285 P CA -0.846 62.096 63.100 -0.263 0.000 0.784 285 P CB 0.208 31.516 31.700 -0.653 0.000 0.923 286 P HA 0.050 nan 4.420 nan 0.000 0.274 286 P C -0.380 176.748 177.300 -0.286 0.000 1.237 286 P CA -0.112 62.544 63.100 -0.741 0.000 0.793 286 P CB 0.423 31.658 31.700 -0.775 0.000 0.977 287 N N 0.117 118.685 118.700 -0.220 0.000 2.322 287 N HA 0.046 4.784 4.740 -0.003 0.000 0.270 287 N C 1.551 176.968 175.510 -0.154 0.000 1.286 287 N CA 0.094 53.083 53.050 -0.103 0.000 0.948 287 N CB -1.058 37.358 38.487 -0.119 0.000 1.164 287 N HN 0.447 nan 8.380 nan 0.000 0.551 288 G N -1.494 107.188 108.800 -0.197 0.000 2.498 288 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.219 288 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.219 288 G C 0.351 175.172 174.900 -0.132 0.000 1.119 288 G CA 0.635 45.615 45.100 -0.199 0.000 0.766 288 G HN 0.581 nan 8.290 nan 0.000 0.552 289 Y N -0.154 120.034 120.300 -0.185 0.000 2.457 289 Y HA 0.352 4.900 4.550 -0.003 0.000 0.263 289 Y C 2.010 177.788 175.900 -0.203 0.000 1.164 289 Y CA -0.849 57.122 58.100 -0.215 0.000 1.274 289 Y CB 0.037 38.321 38.460 -0.293 0.000 1.097 289 Y HN 0.257 nan 8.280 nan 0.000 0.523 290 G N 0.395 109.148 108.800 -0.078 0.000 2.130 290 G HA2 -0.232 3.726 3.960 -0.003 0.000 0.216 290 G HA3 -0.232 3.726 3.960 -0.003 0.000 0.216 290 G C -0.200 174.566 174.900 -0.224 0.000 0.999 290 G CA -0.160 44.851 45.100 -0.147 0.000 0.686 290 G HN 0.221 nan 8.290 nan 0.000 0.515 291 L N -0.105 120.972 121.223 -0.243 0.000 2.325 291 L HA 0.665 5.003 4.340 -0.003 0.000 0.279 291 L C 0.149 176.844 176.870 -0.292 0.000 1.054 291 L CA -1.234 53.486 54.840 -0.199 0.000 0.804 291 L CB 0.870 42.833 42.059 -0.161 0.000 1.200 291 L HN 0.080 nan 8.230 nan 0.000 0.436 292 Y N 1.702 121.953 120.300 -0.082 0.000 2.360 292 Y HA 0.281 4.829 4.550 -0.003 0.000 0.337 292 Y C 0.701 176.633 175.900 0.054 0.000 1.039 292 Y CA -0.943 57.174 58.100 0.027 0.000 1.109 292 Y CB 1.180 39.713 38.460 0.121 0.000 1.201 292 Y HN 0.605 nan 8.280 nan 0.000 0.458 293 N N 1.670 120.490 118.700 0.201 0.000 2.725 293 N HA -0.255 4.483 4.740 -0.003 0.000 0.249 293 N C 0.888 176.477 175.510 0.132 0.000 1.103 293 N CA 0.822 53.963 53.050 0.151 0.000 0.707 293 N CB -0.849 37.725 38.487 0.146 0.000 1.043 293 N HN 0.750 nan 8.380 nan 0.000 0.553 294 I N 0.175 120.801 120.570 0.093 0.000 2.315 294 I HA -0.120 4.048 4.170 -0.003 0.000 0.248 294 I C 1.047 177.285 176.117 0.202 0.000 1.117 294 I CA 0.953 62.288 61.300 0.058 0.000 1.404 294 I CB 0.287 38.166 38.000 -0.202 0.000 1.071 294 I HN 0.189 nan 8.210 nan 0.000 0.419 295 V N -0.516 119.498 119.914 0.166 0.000 2.612 295 V HA 0.886 5.004 4.120 -0.003 0.000 0.301 295 V C 0.431 176.583 176.094 0.096 0.000 1.046 295 V CA -0.274 62.129 62.300 0.170 0.000 0.946 295 V CB 0.362 32.300 31.823 0.191 0.000 1.003 295 V HN 0.640 nan 8.190 nan 0.000 0.459 296 G N 2.804 111.609 108.800 0.009 0.000 2.782 296 G HA2 -0.006 3.952 3.960 -0.003 0.000 0.228 296 G HA3 -0.006 3.952 3.960 -0.003 0.000 0.228 296 G C 0.080 174.979 174.900 -0.002 0.000 1.372 296 G CA 1.025 46.101 45.100 -0.039 0.000 0.862 296 G HN 2.180 nan 8.290 nan 0.000 0.547 297 N N -2.062 116.666 118.700 0.048 0.000 2.639 297 N HA -0.046 4.692 4.740 -0.003 0.000 0.188 297 N C 0.687 176.319 175.510 0.204 0.000 0.541 297 N CA 3.738 56.868 53.050 0.133 0.000 1.646 297 N CB -1.477 37.044 38.487 0.056 0.000 1.456 297 N HN 2.483 nan 8.380 nan 0.000 0.391 298 A N -1.038 121.870 122.820 0.147 0.000 2.324 298 A HA 0.576 4.894 4.320 -0.003 0.000 0.330 298 A C -0.563 177.090 177.584 0.116 0.000 1.165 298 A CA -0.266 51.871 52.037 0.167 0.000 0.813 298 A CB 0.202 19.312 19.000 0.184 0.000 1.197 298 A HN 0.401 nan 8.150 nan 0.000 0.484 299 W N 0.821 122.129 121.300 0.012 0.000 2.160 299 W HA 0.296 4.954 4.660 -0.003 0.000 0.352 299 W C 0.510 177.004 176.519 -0.041 0.000 1.288 299 W CA 0.931 58.239 57.345 -0.062 0.000 1.279 299 W CB 0.472 29.813 29.460 -0.198 0.000 1.181 299 W HN 0.587 nan 8.180 nan 0.000 0.593 300 E N 1.553 121.910 120.200 0.262 0.000 2.218 300 E HA 0.129 4.477 4.350 -0.003 0.000 0.263 300 E C -1.273 175.411 176.600 0.140 0.000 0.879 300 E CA -0.886 55.661 56.400 0.245 0.000 0.762 300 E CB 0.902 30.859 29.700 0.429 0.000 1.166 300 E HN 0.308 nan 8.360 nan 0.000 0.415 301 W N 2.369 123.809 121.300 0.232 0.000 2.170 301 W HA 0.081 4.739 4.660 -0.003 0.000 0.342 301 W C 1.088 177.701 176.519 0.157 0.000 1.294 301 W CA 0.180 57.631 57.345 0.175 0.000 1.246 301 W CB 0.792 30.335 29.460 0.139 0.000 1.156 301 W HN 0.398 nan 8.180 nan 0.000 0.572 302 T N -2.012 112.826 114.554 0.473 0.000 2.926 302 T HA 0.319 4.667 4.350 -0.003 0.000 0.289 302 T C 0.978 175.949 174.700 0.452 0.000 1.054 302 T CA -0.298 62.015 62.100 0.355 0.000 1.015 302 T CB 1.375 70.379 68.868 0.225 0.000 1.167 302 T HN 0.406 nan 8.240 nan 0.000 0.526 303 S N -0.478 115.418 115.700 0.326 0.000 2.453 303 S HA 0.041 4.509 4.470 -0.003 0.000 0.231 303 S C 0.141 174.881 174.600 0.233 0.000 1.005 303 S CA 0.140 58.557 58.200 0.363 0.000 0.949 303 S CB -0.740 62.574 63.200 0.189 0.000 0.774 303 S HN 0.779 nan 8.310 nan 0.000 0.510 304 D N 1.566 122.070 120.400 0.172 0.000 2.424 304 D HA 0.271 4.909 4.640 -0.003 0.000 0.244 304 D C -0.412 175.907 176.300 0.033 0.000 1.134 304 D CA -0.130 53.929 54.000 0.099 0.000 0.881 304 D CB 0.207 41.102 40.800 0.158 0.000 1.191 304 D HN 0.438 nan 8.370 nan 0.000 0.445 305 W N 1.909 123.242 121.300 0.056 0.000 2.170 305 W HA 0.048 4.706 4.660 -0.003 0.000 0.342 305 W C 0.702 177.304 176.519 0.139 0.000 1.294 305 W CA -0.868 56.503 57.345 0.043 0.000 1.246 305 W CB 0.412 29.878 29.460 0.011 0.000 1.156 305 W HN 0.297 nan 8.180 nan 0.000 0.572 306 W N 4.393 125.865 121.300 0.288 0.000 2.316 306 W HA 0.431 5.089 4.660 -0.003 0.000 0.311 306 W C -0.915 175.668 176.519 0.107 0.000 1.217 306 W CA -0.201 57.236 57.345 0.153 0.000 1.199 306 W CB 1.454 30.970 29.460 0.094 0.000 1.202 306 W HN 0.223 nan 8.180 nan 0.000 0.528 307 T N 4.087 118.347 114.554 -0.490 0.000 2.883 307 T HA 0.330 4.678 4.350 -0.003 0.000 0.301 307 T C 0.223 174.314 174.700 -1.015 0.000 1.158 307 T CA -0.419 61.346 62.100 -0.558 0.000 1.007 307 T CB 1.397 70.138 68.868 -0.212 0.000 1.186 307 T HN 0.503 nan 8.240 nan 0.000 0.499 308 V N 0.758 120.138 119.914 -0.891 0.000 3.578 308 V HA 0.505 4.623 4.120 -0.003 0.000 0.290 308 V C 0.172 175.592 176.094 -1.123 0.000 1.376 308 V CA 0.092 61.817 62.300 -0.958 0.000 1.083 308 V CB -0.610 30.834 31.823 -0.632 0.000 0.911 308 V HN 0.779 nan 8.190 nan 0.000 0.433 309 H N 2.716 121.365 119.070 -0.701 0.000 2.685 309 H HA 0.564 5.118 4.556 -0.003 0.000 0.286 309 H C -0.712 174.316 175.328 -0.500 0.000 1.102 309 H CA -0.221 55.527 56.048 -0.499 0.000 1.254 309 H CB 0.334 29.941 29.762 -0.259 0.000 1.397 309 H HN 0.524 nan 8.280 nan 0.000 0.473 310 H N 0.802 119.853 119.070 -0.031 0.000 2.495 310 H HA 0.154 4.708 4.556 -0.003 0.000 0.348 310 H C 0.331 175.640 175.328 -0.031 0.000 1.113 310 H CA -0.517 55.501 56.048 -0.049 0.000 1.195 310 H CB 2.017 31.726 29.762 -0.089 0.000 1.521 310 H HN 0.428 nan 8.280 nan 0.000 0.509 311 S N 0.714 116.466 115.700 0.086 0.000 2.603 311 S HA 0.094 4.562 4.470 -0.003 0.000 0.268 311 S C 1.508 176.118 174.600 0.017 0.000 1.317 311 S CA -0.295 57.925 58.200 0.033 0.000 1.012 311 S CB 0.530 63.737 63.200 0.012 0.000 0.926 311 S HN 0.504 nan 8.310 nan 0.000 0.539 312 V N 0.983 120.895 119.914 -0.002 0.000 3.461 312 V HA 0.177 4.295 4.120 -0.003 0.000 0.267 312 V C 0.793 176.868 176.094 -0.032 0.000 1.186 312 V CA 0.735 63.022 62.300 -0.021 0.000 1.154 312 V CB -1.665 30.146 31.823 -0.020 0.000 0.802 312 V HN 0.909 nan 8.190 nan 0.000 0.474 313 E N 1.415 121.600 120.200 -0.024 0.000 2.442 313 E HA 0.061 4.409 4.350 -0.003 0.000 0.262 313 E C -0.417 176.158 176.600 -0.041 0.000 1.004 313 E CA -0.185 56.198 56.400 -0.028 0.000 0.928 313 E CB 0.230 29.918 29.700 -0.019 0.000 0.937 313 E HN 0.679 nan 8.360 nan 0.000 0.446 314 E N 1.870 122.044 120.200 -0.043 0.000 2.354 314 E HA 0.184 4.532 4.350 -0.003 0.000 0.269 314 E C -0.270 176.303 176.600 -0.045 0.000 1.036 314 E CA -0.042 56.326 56.400 -0.054 0.000 0.876 314 E CB 1.226 30.899 29.700 -0.047 0.000 1.009 314 E HN 0.728 nan 8.360 nan 0.000 0.416 315 T N -0.360 114.162 114.554 -0.054 0.000 2.841 315 T HA 0.559 4.907 4.350 -0.003 0.000 0.296 315 T C -1.217 173.460 174.700 -0.039 0.000 1.166 315 T CA -0.999 61.078 62.100 -0.039 0.000 1.007 315 T CB 1.178 70.026 68.868 -0.033 0.000 1.253 315 T HN 0.211 nan 8.240 nan 0.000 0.511 316 L N 2.126 123.334 121.223 -0.026 0.000 2.349 316 L HA 0.571 4.909 4.340 -0.003 0.000 0.278 316 L C -0.253 176.604 176.870 -0.023 0.000 0.996 316 L CA 0.040 54.865 54.840 -0.026 0.000 0.825 316 L CB 0.706 42.753 42.059 -0.020 0.000 1.243 316 L HN 0.847 nan 8.230 nan 0.000 0.412 317 N N 3.381 122.062 118.700 -0.030 0.000 2.707 317 N HA -0.151 4.587 4.740 -0.003 0.000 0.253 317 N C -2.330 173.170 175.510 -0.016 0.000 0.998 317 N CA 0.768 53.795 53.050 -0.038 0.000 0.751 317 N CB -1.274 37.185 38.487 -0.047 0.000 0.920 317 N HN 0.531 nan 8.380 nan 0.000 0.539 318 P HA 0.054 nan 4.420 nan 0.000 0.269 318 P C 0.372 177.690 177.300 0.030 0.000 1.209 318 P CA 0.115 63.223 63.100 0.013 0.000 0.776 318 P CB 0.817 32.523 31.700 0.009 0.000 0.876 319 K N 1.273 121.699 120.400 0.043 0.000 2.358 319 K HA 0.330 4.648 4.320 -0.003 0.000 0.200 319 K C 1.016 177.670 176.600 0.090 0.000 1.030 319 K CA 0.145 56.469 56.287 0.061 0.000 1.097 319 K CB 0.252 32.787 32.500 0.059 0.000 0.862 319 K HN 0.834 nan 8.250 nan 0.000 0.534 320 G N 3.111 111.964 108.800 0.088 0.000 2.728 320 G HA2 -0.188 3.770 3.960 -0.003 0.000 0.294 320 G HA3 -0.188 3.770 3.960 -0.003 0.000 0.294 320 G C -2.764 172.215 174.900 0.133 0.000 1.342 320 G CA -1.065 44.103 45.100 0.115 0.000 0.866 320 G HN 0.025 nan 8.290 nan 0.000 0.534 321 P HA 0.295 nan 4.420 nan 0.000 0.274 321 P C -1.728 175.702 177.300 0.216 0.000 1.231 321 P CA -1.006 62.177 63.100 0.139 0.000 0.790 321 P CB 0.890 32.650 31.700 0.100 0.000 0.951 322 P HA -0.044 nan 4.420 nan 0.000 0.229 322 P C 0.281 177.654 177.300 0.122 0.000 1.160 322 P CA 0.856 64.050 63.100 0.158 0.000 0.777 322 P CB 0.363 32.104 31.700 0.069 0.000 0.814 323 S N -2.072 113.546 115.700 -0.135 0.000 2.618 323 S HA 0.802 5.270 4.470 -0.003 0.000 0.277 323 S C -0.338 173.656 174.600 -1.010 0.000 1.138 323 S CA -0.110 57.692 58.200 -0.664 0.000 0.844 323 S CB 2.148 65.116 63.200 -0.387 0.000 1.127 323 S HN 0.327 nan 8.310 nan 0.000 0.474 324 G N 0.286 108.086 108.800 -1.666 0.000 2.321 324 G HA2 0.438 4.396 3.960 -0.003 0.000 0.296 324 G HA3 0.438 4.396 3.960 -0.003 0.000 0.296 324 G C -0.762 173.445 174.900 -1.156 0.000 1.287 324 G CA -0.247 44.232 45.100 -1.035 0.000 0.846 324 G HN 0.890 nan 8.290 nan 0.000 0.508 325 K N -1.132 119.039 120.400 -0.381 0.000 2.474 325 K HA 0.342 4.660 4.320 -0.003 0.000 0.204 325 K C -0.683 176.032 176.600 0.192 0.000 1.220 325 K CA -0.037 56.179 56.287 -0.117 0.000 0.966 325 K CB 1.158 33.602 32.500 -0.092 0.000 1.049 325 K HN 0.270 nan 8.250 nan 0.000 0.554 326 D N 1.202 121.761 120.400 0.266 0.000 2.350 326 D HA 0.308 4.946 4.640 -0.003 0.000 0.245 326 D C -0.624 175.870 176.300 0.324 0.000 1.036 326 D CA -0.670 53.455 54.000 0.209 0.000 0.848 326 D CB 1.396 42.178 40.800 -0.029 0.000 1.307 326 D HN -0.092 nan 8.370 nan 0.000 0.469 327 R N 0.701 121.261 120.500 0.100 0.000 2.532 327 R HA 0.517 4.855 4.340 -0.003 0.000 0.272 327 R C -0.631 175.829 176.300 0.268 0.000 1.032 327 R CA -0.841 55.272 56.100 0.023 0.000 1.089 327 R CB 1.100 31.097 30.300 -0.505 0.000 1.098 327 R HN 0.243 nan 8.270 nan 0.000 0.526 328 V N 3.191 123.292 119.914 0.312 0.000 2.488 328 V HA 0.151 4.269 4.120 -0.003 0.000 0.277 328 V C 0.558 176.776 176.094 0.208 0.000 1.046 328 V CA -0.267 62.220 62.300 0.313 0.000 0.986 328 V CB 0.740 32.755 31.823 0.318 0.000 0.989 328 V HN 0.655 nan 8.190 nan 0.000 0.475 329 K N 4.782 125.174 120.400 -0.014 0.000 2.208 329 K HA 0.783 5.101 4.320 -0.003 0.000 0.247 329 K C -1.026 175.565 176.600 -0.014 0.000 0.953 329 K CA -1.150 55.056 56.287 -0.135 0.000 0.837 329 K CB 2.208 34.393 32.500 -0.525 0.000 1.131 329 K HN 0.299 nan 8.250 nan 0.000 0.431 330 K N 0.224 120.559 120.400 -0.109 0.000 2.443 330 K HA 0.428 4.746 4.320 -0.003 0.000 0.251 330 K C 0.267 176.660 176.600 -0.344 0.000 0.972 330 K CA -0.382 55.654 56.287 -0.419 0.000 0.833 330 K CB 1.714 33.179 32.500 -1.724 0.000 1.317 330 K HN 0.972 nan 8.250 nan 0.000 0.441 331 G N 0.120 108.709 108.800 -0.352 0.000 2.213 331 G HA2 -0.154 3.804 3.960 -0.003 0.000 0.236 331 G HA3 -0.154 3.804 3.960 -0.003 0.000 0.236 331 G C 0.558 175.175 174.900 -0.473 0.000 0.991 331 G CA 0.398 45.444 45.100 -0.091 0.000 0.629 331 G HN 1.313 nan 8.290 nan 0.000 0.517 332 G N -1.170 106.757 108.800 -1.455 0.000 2.782 332 G HA2 0.392 4.350 3.960 -0.003 0.000 0.228 332 G HA3 0.392 4.350 3.960 -0.003 0.000 0.228 332 G C 0.205 174.454 174.900 -1.084 0.000 1.372 332 G CA 1.094 45.267 45.100 -1.543 0.000 0.862 332 G HN 2.587 nan 8.290 nan 0.000 0.547 333 S N -2.187 113.142 115.700 -0.618 0.000 2.776 333 S HA 0.661 5.129 4.470 -0.003 0.000 0.292 333 S C 0.763 175.313 174.600 -0.083 0.000 1.187 333 S CA 0.424 58.443 58.200 -0.302 0.000 0.834 333 S CB 0.791 63.832 63.200 -0.265 0.000 1.199 333 S HN 2.200 nan 8.310 nan 0.000 0.514 334 Y N -0.280 120.069 120.300 0.081 0.000 2.569 334 Y HA 0.277 4.826 4.550 -0.003 0.000 0.293 334 Y C 1.755 177.821 175.900 0.276 0.000 1.144 334 Y CA 0.932 59.116 58.100 0.139 0.000 1.321 334 Y CB -0.824 37.732 38.460 0.159 0.000 0.982 334 Y HN 0.466 nan 8.280 nan 0.000 0.558 335 M N -0.079 119.510 119.600 -0.019 0.000 2.541 335 M HA 0.066 4.544 4.480 -0.003 0.000 0.252 335 M C 0.446 176.849 176.300 0.172 0.000 1.125 335 M CA 0.111 55.513 55.300 0.170 0.000 1.091 335 M CB 0.100 32.638 32.600 -0.103 0.000 1.420 335 M HN 0.027 nan 8.290 nan 0.000 0.486 336 S N 0.416 116.186 115.700 0.117 0.000 2.576 336 S HA 0.158 4.626 4.470 -0.003 0.000 0.276 336 S C -0.322 174.439 174.600 0.269 0.000 1.339 336 S CA -0.124 58.130 58.200 0.089 0.000 1.039 336 S CB 0.421 63.704 63.200 0.139 0.000 0.902 336 S HN 0.328 nan 8.310 nan 0.000 0.516 337 H N 0.647 119.797 119.070 0.133 0.000 3.079 337 H HA 0.253 4.807 4.556 -0.003 0.000 0.356 337 H C 0.511 175.968 175.328 0.215 0.000 1.221 337 H CA -0.700 55.486 56.048 0.230 0.000 1.185 337 H CB 1.081 30.936 29.762 0.155 0.000 1.882 337 H HN 0.534 nan 8.280 nan 0.000 0.543 338 R N 1.418 121.806 120.500 -0.187 0.000 2.170 338 R HA -0.144 4.194 4.340 -0.003 0.000 0.242 338 R C 1.790 178.083 176.300 -0.012 0.000 1.145 338 R CA 2.316 58.279 56.100 -0.228 0.000 0.984 338 R CB -0.284 29.793 30.300 -0.371 0.000 0.869 338 R HN 0.537 nan 8.270 nan 0.000 0.455 339 S N -1.542 114.370 115.700 0.353 0.000 2.446 339 S HA -0.072 4.396 4.470 -0.003 0.000 0.225 339 S C 1.599 176.344 174.600 0.241 0.000 1.016 339 S CA 0.745 59.123 58.200 0.298 0.000 0.943 339 S CB -0.289 63.114 63.200 0.339 0.000 0.786 339 S HN 0.622 nan 8.310 nan 0.000 0.508 340 Y N -0.947 119.364 120.300 0.019 0.000 2.728 340 Y HA 0.517 5.065 4.550 -0.003 0.000 0.267 340 Y C 0.690 176.569 175.900 -0.036 0.000 1.169 340 Y CA -0.621 57.450 58.100 -0.048 0.000 1.168 340 Y CB 0.272 38.619 38.460 -0.187 0.000 1.370 340 Y HN 0.347 nan 8.280 nan 0.000 0.482 341 C N 2.530 121.083 119.300 -1.245 0.000 2.816 341 C HA 0.416 4.874 4.460 -0.003 0.000 0.255 341 C C -0.546 174.272 174.990 -0.286 0.000 1.141 341 C CA -0.774 57.710 59.018 -0.891 0.000 1.554 341 C CB -1.991 24.960 27.740 -1.315 0.000 1.778 341 C HN 0.493 nan 8.230 nan 0.000 0.429 342 Y N 4.344 124.475 120.300 -0.283 0.000 2.971 342 Y HA 0.401 4.949 4.550 -0.003 0.000 0.384 342 Y C 1.208 176.883 175.900 -0.375 0.000 1.166 342 Y CA 0.051 57.966 58.100 -0.307 0.000 1.973 342 Y CB -0.387 37.940 38.460 -0.221 0.000 2.082 342 Y HN 0.634 nan 8.280 nan 0.000 0.420 343 R N 1.337 121.672 120.500 -0.276 0.000 2.543 343 R HA 0.040 4.378 4.340 -0.003 0.000 0.323 343 R C -0.200 175.933 176.300 -0.278 0.000 1.002 343 R CA -0.044 55.893 56.100 -0.270 0.000 1.106 343 R CB 0.061 30.325 30.300 -0.060 0.000 1.280 343 R HN 0.521 nan 8.270 nan 0.000 0.549 344 Y N -0.257 119.970 120.300 -0.121 0.000 2.740 344 Y HA 0.397 4.945 4.550 -0.003 0.000 0.356 344 Y C -0.076 175.870 175.900 0.077 0.000 1.101 344 Y CA -0.756 57.314 58.100 -0.050 0.000 1.477 344 Y CB -0.315 38.149 38.460 0.006 0.000 1.296 344 Y HN -0.300 nan 8.280 nan 0.000 0.507 345 R N -0.902 119.512 120.500 -0.144 0.000 2.664 345 R HA 0.356 4.694 4.340 -0.003 0.000 0.286 345 R C 0.187 176.455 176.300 -0.053 0.000 0.967 345 R CA -0.582 55.420 56.100 -0.164 0.000 0.933 345 R CB 1.150 31.175 30.300 -0.458 0.000 1.146 345 R HN 0.391 nan 8.270 nan 0.000 0.468 346 c N 1.184 119.769 118.600 -0.025 0.000 2.425 346 c HA -0.130 4.438 4.570 -0.003 0.000 0.277 346 c C 2.477 176.647 174.090 0.132 0.000 1.280 346 c CA 1.407 57.815 56.329 0.131 0.000 1.744 346 c CB -0.881 41.653 42.510 0.040 0.000 1.989 346 c HN 0.949 nan 8.230 nan 0.000 0.491 347 A N 0.358 123.168 122.820 -0.016 0.000 2.119 347 A HA 0.407 4.725 4.320 -0.003 0.000 0.217 347 A C 1.370 178.933 177.584 -0.034 0.000 1.153 347 A CA 1.088 53.109 52.037 -0.028 0.000 0.692 347 A CB -0.489 18.447 19.000 -0.107 0.000 0.799 347 A HN 0.573 nan 8.150 nan 0.000 0.458 348 A N 0.461 123.241 122.820 -0.065 0.000 2.386 348 A HA 0.564 4.882 4.320 -0.003 0.000 0.246 348 A C 0.595 178.212 177.584 0.055 0.000 1.089 348 A CA 0.165 52.172 52.037 -0.050 0.000 0.790 348 A CB 0.154 19.076 19.000 -0.130 0.000 1.042 348 A HN 0.801 nan 8.150 nan 0.000 0.497 349 R N -0.562 120.026 120.500 0.146 0.000 2.687 349 R HA 0.707 5.045 4.340 -0.003 0.000 0.265 349 R C -1.047 175.451 176.300 0.330 0.000 1.048 349 R CA -0.239 56.017 56.100 0.260 0.000 0.884 349 R CB 0.899 31.353 30.300 0.258 0.000 1.258 349 R HN 0.858 nan 8.270 nan 0.000 0.469 350 S N 0.145 115.957 115.700 0.188 0.000 2.790 350 S HA 0.526 4.994 4.470 -0.003 0.000 0.292 350 S C -1.955 172.317 174.600 -0.545 0.000 1.197 350 S CA -0.466 57.547 58.200 -0.312 0.000 0.851 350 S CB 1.820 64.699 63.200 -0.535 0.000 1.217 350 S HN 0.813 nan 8.310 nan 0.000 0.526 351 Q N 1.501 120.802 119.800 -0.831 0.000 2.522 351 Q HA 0.571 4.909 4.340 -0.003 0.000 0.285 351 Q C -1.978 173.696 176.000 -0.543 0.000 0.982 351 Q CA -0.631 54.768 55.803 -0.673 0.000 0.805 351 Q CB 0.781 28.856 28.738 -1.105 0.000 1.457 351 Q HN 0.773 nan 8.270 nan 0.000 0.394 352 N N -0.463 118.081 118.700 -0.259 0.000 2.591 352 N HA 0.473 5.211 4.740 -0.003 0.000 0.263 352 N C -1.412 174.145 175.510 0.079 0.000 1.308 352 N CA -0.442 52.529 53.050 -0.132 0.000 0.837 352 N CB 2.072 40.478 38.487 -0.136 0.000 1.548 352 N HN 0.806 nan 8.380 nan 0.000 0.493 353 T N -1.213 113.371 114.554 0.051 0.000 2.932 353 T HA 0.132 4.480 4.350 -0.003 0.000 0.312 353 T C -1.778 172.996 174.700 0.124 0.000 1.071 353 T CA -0.936 61.210 62.100 0.077 0.000 1.128 353 T CB 0.767 69.663 68.868 0.046 0.000 0.984 353 T HN 0.288 nan 8.240 nan 0.000 0.549 354 P HA -0.078 nan 4.420 nan 0.000 0.221 354 P C 0.839 178.149 177.300 0.017 0.000 1.145 354 P CA 1.027 64.025 63.100 -0.170 0.000 0.795 354 P CB -0.032 31.473 31.700 -0.325 0.000 0.775 355 D N -1.824 118.652 120.400 0.125 0.000 2.328 355 D HA 0.029 4.667 4.640 -0.003 0.000 0.221 355 D C 0.221 176.665 176.300 0.240 0.000 1.072 355 D CA -0.067 54.072 54.000 0.233 0.000 0.850 355 D CB -0.550 40.431 40.800 0.301 0.000 0.922 355 D HN -0.077 nan 8.370 nan 0.000 0.516 356 S N 0.054 115.903 115.700 0.249 0.000 2.576 356 S HA 0.462 4.930 4.470 -0.003 0.000 0.276 356 S C 0.188 175.021 174.600 0.388 0.000 1.339 356 S CA -0.413 57.953 58.200 0.276 0.000 1.039 356 S CB 0.869 64.222 63.200 0.255 0.000 0.902 356 S HN 0.501 nan 8.310 nan 0.000 0.516 357 S N 0.265 116.155 115.700 0.316 0.000 2.550 357 S HA 0.903 5.371 4.470 -0.003 0.000 0.270 357 S C -0.955 173.839 174.600 0.324 0.000 1.145 357 S CA -0.751 57.661 58.200 0.353 0.000 0.852 357 S CB 1.769 65.213 63.200 0.408 0.000 1.119 357 S HN 1.134 nan 8.310 nan 0.000 0.465 358 A N 0.842 123.818 122.820 0.260 0.000 2.601 358 A HA 0.763 5.081 4.320 -0.003 0.000 0.291 358 A C 0.442 178.000 177.584 -0.043 0.000 1.075 358 A CA -0.197 51.947 52.037 0.177 0.000 0.671 358 A CB 0.619 19.514 19.000 -0.174 0.000 1.277 358 A HN 1.812 nan 8.150 nan 0.000 0.417 359 S N 0.207 115.998 115.700 0.151 0.000 2.603 359 S HA -0.066 4.402 4.470 -0.003 0.000 0.229 359 S C 0.619 175.411 174.600 0.320 0.000 0.972 359 S CA 1.233 59.479 58.200 0.077 0.000 0.935 359 S CB -0.485 63.035 63.200 0.533 0.000 0.769 359 S HN 1.085 nan 8.310 nan 0.000 0.536 360 N N 0.315 119.202 118.700 0.311 0.000 2.241 360 N HA 0.245 4.983 4.740 -0.003 0.000 0.238 360 N C -0.576 175.090 175.510 0.261 0.000 1.244 360 N CA -0.528 52.689 53.050 0.277 0.000 0.880 360 N CB 0.036 38.653 38.487 0.215 0.000 1.179 360 N HN 0.411 nan 8.380 nan 0.000 0.513 361 L N 0.161 121.479 121.223 0.158 0.000 2.381 361 L HA 0.908 5.246 4.340 -0.003 0.000 0.274 361 L C 0.022 176.984 176.870 0.152 0.000 0.988 361 L CA -0.348 54.549 54.840 0.095 0.000 0.824 361 L CB 1.569 43.550 42.059 -0.131 0.000 1.263 361 L HN 0.193 nan 8.230 nan 0.000 0.410 362 G N 2.999 111.920 108.800 0.202 0.000 3.137 362 G HA2 0.735 4.693 3.960 -0.003 0.000 0.196 362 G HA3 0.735 4.693 3.960 -0.003 0.000 0.196 362 G C -1.329 173.890 174.900 0.531 0.000 1.135 362 G CA 0.074 45.375 45.100 0.335 0.000 0.803 362 G HN 0.874 nan 8.290 nan 0.000 0.619 363 F N -1.353 118.705 119.950 0.181 0.000 2.842 363 F HA 0.802 5.327 4.527 -0.003 0.000 0.319 363 F C -0.995 174.921 175.800 0.194 0.000 1.159 363 F CA -1.434 56.707 58.000 0.235 0.000 0.902 363 F CB 1.018 40.189 39.000 0.284 0.000 1.311 363 F HN 0.830 nan 8.300 nan 0.000 0.453 364 R N 0.817 121.497 120.500 0.299 0.000 2.808 364 R HA 0.921 5.259 4.340 -0.003 0.000 0.272 364 R C -1.723 174.801 176.300 0.373 0.000 0.995 364 R CA -0.716 55.484 56.100 0.167 0.000 0.917 364 R CB 1.528 31.933 30.300 0.175 0.000 1.217 364 R HN 0.881 nan 8.270 nan 0.000 0.471 365 c N 0.497 119.282 118.600 0.309 0.000 2.345 365 c HA 0.975 5.543 4.570 -0.003 0.000 0.370 365 c C 0.267 174.516 174.090 0.264 0.000 1.209 365 c CA -0.178 56.343 56.329 0.321 0.000 2.133 365 c CB 1.263 43.964 42.510 0.317 0.000 2.293 365 c HN 0.946 nan 8.230 nan 0.000 0.544 366 A N 0.162 123.138 122.820 0.261 0.000 2.532 366 A HA 1.018 5.336 4.320 -0.003 0.000 0.290 366 A C -1.020 176.715 177.584 0.251 0.000 1.143 366 A CA -0.166 52.055 52.037 0.306 0.000 0.728 366 A CB 1.275 20.537 19.000 0.435 0.000 1.317 366 A HN 1.827 nan 8.150 nan 0.000 0.414 367 A N -0.542 122.465 122.820 0.312 0.000 2.594 367 A HA 0.619 4.937 4.320 -0.003 0.000 0.295 367 A C -0.369 177.410 177.584 0.326 0.000 1.071 367 A CA -0.317 51.857 52.037 0.230 0.000 0.685 367 A CB 0.785 19.860 19.000 0.124 0.000 1.285 367 A HN 0.642 nan 8.150 nan 0.000 0.405 368 D N 0.230 120.765 120.400 0.225 0.000 2.194 368 D HA 0.027 4.665 4.640 -0.003 0.000 0.204 368 D C 0.431 176.903 176.300 0.286 0.000 0.964 368 D CA 1.273 55.413 54.000 0.233 0.000 0.846 368 D CB 0.339 41.215 40.800 0.127 0.000 0.962 368 D HN 0.517 nan 8.370 nan 0.000 0.490 369 R N -0.543 120.077 120.500 0.201 0.000 2.836 369 R HA 0.480 4.818 4.340 -0.003 0.000 0.269 369 R C -0.666 175.548 176.300 -0.143 0.000 1.010 369 R CA -0.837 55.334 56.100 0.118 0.000 0.930 369 R CB 1.774 32.105 30.300 0.052 0.000 1.218 369 R HN -0.143 nan 8.270 nan 0.000 0.473 370 L N 3.448 124.415 121.223 -0.428 0.000 2.499 370 L HA 0.183 4.521 4.340 -0.003 0.000 0.273 370 L C -1.401 175.331 176.870 -0.230 0.000 1.195 370 L CA -1.139 53.413 54.840 -0.479 0.000 0.882 370 L CB -0.130 41.632 42.059 -0.494 0.000 1.133 370 L HN 0.433 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 63.013 63.100 -0.144 0.000 0.800 371 P CB 0.000 31.615 31.700 -0.142 0.000 0.726