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 1y1h_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 cHRSYcYRYR cAARSQNTPD SSASNLGFRc AADRLPT 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 0.000 176.669 176.870 -0.335 0.000 1.165 86 L CA 0.000 54.586 54.840 -0.423 0.000 0.813 86 L CB 0.000 41.689 42.059 -0.617 0.000 0.961 87 A N 1.087 123.748 122.820 -0.265 0.000 3.218 87 A HA 0.409 4.727 4.320 -0.003 0.000 0.321 87 A C 0.306 177.942 177.584 0.087 0.000 1.012 87 A CA -0.320 51.687 52.037 -0.051 0.000 0.948 87 A CB -0.626 18.403 19.000 0.049 0.000 1.050 87 A HN 0.904 nan 8.150 nan 0.000 0.492 88 H N -0.375 118.671 119.070 -0.040 0.000 2.547 88 H HA 0.112 4.666 4.556 -0.003 0.000 0.274 88 H C 0.987 176.408 175.328 0.154 0.000 1.024 88 H CA 0.486 56.474 56.048 -0.101 0.000 1.155 88 H CB 0.517 30.105 29.762 -0.290 0.000 1.344 88 H HN 0.498 nan 8.280 nan 0.000 0.598 89 S N 0.274 116.133 115.700 0.266 0.000 2.650 89 S HA 0.025 4.493 4.470 -0.003 0.000 0.240 89 S C 0.437 175.153 174.600 0.193 0.000 1.007 89 S CA -0.480 57.863 58.200 0.238 0.000 0.984 89 S CB 0.280 63.600 63.200 0.199 0.000 0.910 89 S HN 0.434 nan 8.310 nan 0.000 0.509 90 K N 1.498 122.032 120.400 0.223 0.000 2.355 90 K HA 0.323 4.641 4.320 -0.003 0.000 0.270 90 K C -0.354 176.303 176.600 0.096 0.000 1.003 90 K CA 0.071 56.442 56.287 0.140 0.000 0.957 90 K CB 0.447 33.041 32.500 0.155 0.000 0.939 90 K HN 0.106 nan 8.250 nan 0.000 0.482 91 M N 2.692 122.326 119.600 0.057 0.000 2.598 91 M HA 0.326 4.805 4.480 -0.003 0.000 0.317 91 M C -0.582 175.762 176.300 0.072 0.000 1.179 91 M CA -1.384 53.953 55.300 0.061 0.000 0.936 91 M CB 2.149 34.797 32.600 0.079 0.000 1.713 91 M HN 0.619 nan 8.290 nan 0.000 0.460 92 V N -0.515 119.424 119.914 0.042 0.000 2.715 92 V HA 0.746 4.864 4.120 -0.003 0.000 0.310 92 V C -2.806 173.237 176.094 -0.085 0.000 1.054 92 V CA -2.258 60.040 62.300 -0.003 0.000 0.928 92 V CB 1.439 33.213 31.823 -0.081 0.000 1.007 92 V HN 0.658 nan 8.190 nan 0.000 0.437 93 P HA 0.389 nan 4.420 nan 0.000 0.287 93 P C -0.751 176.185 177.300 -0.606 0.000 1.307 93 P CA -0.100 62.664 63.100 -0.560 0.000 0.777 93 P CB 0.813 32.278 31.700 -0.393 0.000 0.883 94 I N 6.560 126.626 120.570 -0.840 0.000 2.325 94 I HA 0.236 4.405 4.170 -0.003 0.000 0.291 94 I C -1.740 174.002 176.117 -0.624 0.000 1.019 94 I CA -2.846 57.888 61.300 -0.943 0.000 1.302 94 I CB 0.733 38.002 38.000 -1.218 0.000 1.401 94 I HN 0.163 nan 8.210 nan 0.000 0.485 95 P HA 0.174 nan 4.420 nan 0.000 0.274 95 P C -0.419 176.891 177.300 0.017 0.000 1.231 95 P CA -0.452 62.516 63.100 -0.220 0.000 0.790 95 P CB 0.952 32.553 31.700 -0.165 0.000 0.951 96 A N 1.797 124.634 122.820 0.028 0.000 2.531 96 A HA 0.507 4.825 4.320 -0.003 0.000 0.236 96 A C 0.789 178.436 177.584 0.105 0.000 1.062 96 A CA 1.019 53.096 52.037 0.068 0.000 0.760 96 A CB -0.926 18.091 19.000 0.028 0.000 0.995 96 A HN 0.816 nan 8.150 nan 0.000 0.501 97 G N -0.666 108.157 108.800 0.038 0.000 2.451 97 G HA2 0.530 4.488 3.960 -0.003 0.000 0.292 97 G HA3 0.530 4.488 3.960 -0.003 0.000 0.292 97 G C -1.551 173.313 174.900 -0.061 0.000 1.427 97 G CA -0.227 44.908 45.100 0.058 0.000 0.792 97 G HN 1.154 nan 8.290 nan 0.000 0.498 98 V N 0.607 120.547 119.914 0.044 0.000 2.513 98 V HA 0.842 4.960 4.120 -0.003 0.000 0.299 98 V C -0.421 175.800 176.094 0.211 0.000 1.035 98 V CA -0.526 61.807 62.300 0.056 0.000 0.889 98 V CB 0.830 32.666 31.823 0.021 0.000 0.988 98 V HN 1.062 nan 8.190 nan 0.000 0.440 99 F N 1.044 120.981 119.950 -0.022 0.000 2.643 99 F HA 0.759 5.284 4.527 -0.003 0.000 0.314 99 F C -0.369 175.483 175.800 0.088 0.000 1.096 99 F CA -0.935 57.132 58.000 0.110 0.000 0.953 99 F CB 1.550 40.705 39.000 0.259 0.000 1.345 99 F HN 0.272 nan 8.300 nan 0.000 0.468 100 T N 3.985 118.522 114.554 -0.028 0.000 2.727 100 T HA 0.374 4.722 4.350 -0.003 0.000 0.298 100 T C -0.288 174.211 174.700 -0.336 0.000 0.942 100 T CA -0.253 61.724 62.100 -0.206 0.000 0.997 100 T CB 0.284 69.167 68.868 0.025 0.000 0.917 100 T HN 0.732 nan 8.240 nan 0.000 0.487 101 M N 3.409 122.636 119.600 -0.621 0.000 2.314 101 M HA 0.533 5.011 4.480 -0.003 0.000 0.342 101 M C 0.782 176.984 176.300 -0.164 0.000 1.171 101 M CA 0.657 55.765 55.300 -0.320 0.000 1.098 101 M CB 0.387 32.745 32.600 -0.405 0.000 1.559 101 M HN 0.880 nan 8.290 nan 0.000 0.459 102 G N 1.909 110.666 108.800 -0.072 0.000 2.645 102 G HA2 -0.212 3.746 3.960 -0.003 0.000 0.246 102 G HA3 -0.212 3.746 3.960 -0.003 0.000 0.246 102 G C -0.539 174.307 174.900 -0.089 0.000 1.322 102 G CA -0.118 44.929 45.100 -0.089 0.000 0.898 102 G HN 1.004 nan 8.290 nan 0.000 0.573 103 T N -1.709 112.793 114.554 -0.087 0.000 2.942 103 T HA 0.540 4.888 4.350 -0.003 0.000 0.327 103 T C -0.423 174.235 174.700 -0.071 0.000 1.360 103 T CA 0.429 62.474 62.100 -0.093 0.000 1.055 103 T CB 1.619 70.419 68.868 -0.114 0.000 1.261 103 T HN 0.451 nan 8.240 nan 0.000 0.485 104 D N 1.981 122.342 120.400 -0.065 0.000 2.328 104 D HA 0.151 4.789 4.640 -0.003 0.000 0.221 104 D C -0.025 176.248 176.300 -0.045 0.000 1.072 104 D CA 0.264 54.236 54.000 -0.047 0.000 0.850 104 D CB 0.445 41.223 40.800 -0.038 0.000 0.922 104 D HN 0.513 nan 8.370 nan 0.000 0.516 105 D N 1.136 121.501 120.400 -0.059 0.000 2.795 105 D HA 0.131 4.769 4.640 -0.003 0.000 0.335 105 D C -2.476 173.788 176.300 -0.062 0.000 1.262 105 D CA -2.094 51.874 54.000 -0.054 0.000 0.885 105 D CB 0.784 41.549 40.800 -0.059 0.000 1.047 105 D HN -0.047 nan 8.370 nan 0.000 0.500 106 P HA 0.030 nan 4.420 nan 0.000 0.268 106 P C 0.370 177.645 177.300 -0.042 0.000 1.204 106 P CA -0.029 63.038 63.100 -0.055 0.000 0.768 106 P CB 1.344 33.023 31.700 -0.035 0.000 0.842 107 Q N 1.733 121.493 119.800 -0.065 0.000 2.373 107 Q HA 0.232 4.570 4.340 -0.003 0.000 0.210 107 Q C 0.663 176.669 176.000 0.009 0.000 0.913 107 Q CA 0.803 56.596 55.803 -0.018 0.000 0.911 107 Q CB 0.454 29.151 28.738 -0.067 0.000 1.040 107 Q HN 0.561 nan 8.270 nan 0.000 0.521 108 I N 1.257 121.817 120.570 -0.018 0.000 2.595 108 I HA 0.189 4.357 4.170 -0.003 0.000 0.275 108 I C 0.733 176.860 176.117 0.016 0.000 1.092 108 I CA -0.214 61.094 61.300 0.013 0.000 1.145 108 I CB 1.222 39.233 38.000 0.019 0.000 1.276 108 I HN -0.162 nan 8.210 nan 0.000 0.497 109 K N 2.395 122.803 120.400 0.014 0.000 2.097 109 K HA -0.197 4.121 4.320 -0.003 0.000 0.206 109 K C 1.880 178.485 176.600 0.007 0.000 1.049 109 K CA 1.192 57.481 56.287 0.004 0.000 0.933 109 K CB 0.060 32.561 32.500 0.002 0.000 0.717 109 K HN 0.542 nan 8.250 nan 0.000 0.442 110 Q N 1.054 120.871 119.800 0.027 0.000 2.297 110 Q HA -0.197 4.141 4.340 -0.003 0.000 0.208 110 Q C 0.476 176.528 176.000 0.087 0.000 0.981 110 Q CA 1.491 57.320 55.803 0.042 0.000 0.876 110 Q CB 0.140 28.910 28.738 0.053 0.000 0.921 110 Q HN 0.213 nan 8.270 nan 0.000 0.446 111 D N -0.733 119.735 120.400 0.114 0.000 2.328 111 D HA 0.104 4.742 4.640 -0.003 0.000 0.226 111 D C 0.453 176.775 176.300 0.036 0.000 1.066 111 D CA 0.849 54.988 54.000 0.232 0.000 0.861 111 D CB 0.126 41.083 40.800 0.262 0.000 0.912 111 D HN 0.442 nan 8.370 nan 0.000 0.521 112 G N 1.742 110.511 108.800 -0.053 0.000 2.295 112 G HA2 -0.351 3.608 3.960 -0.003 0.000 0.287 112 G HA3 -0.351 3.608 3.960 -0.003 0.000 0.287 112 G C 0.820 175.746 174.900 0.043 0.000 1.055 112 G CA 0.282 45.324 45.100 -0.096 0.000 0.922 112 G HN 0.362 nan 8.290 nan 0.000 0.503 113 E N -0.406 119.799 120.200 0.010 0.000 2.268 113 E HA 0.221 4.569 4.350 -0.003 0.000 0.195 113 E C 1.743 178.332 176.600 -0.018 0.000 0.995 113 E CA 0.882 57.275 56.400 -0.013 0.000 0.836 113 E CB 0.132 29.809 29.700 -0.038 0.000 0.763 113 E HN 0.837 nan 8.360 nan 0.000 0.491 114 A N 1.917 124.741 122.820 0.005 0.000 2.311 114 A HA 0.492 4.810 4.320 -0.003 0.000 0.334 114 A C -2.430 175.192 177.584 0.064 0.000 1.139 114 A CA -1.554 50.486 52.037 0.004 0.000 0.830 114 A CB 0.678 19.670 19.000 -0.014 0.000 1.234 114 A HN -0.129 nan 8.150 nan 0.000 0.483 115 P HA 0.442 nan 4.420 nan 0.000 0.282 115 P C -0.267 177.009 177.300 -0.040 0.000 1.259 115 P CA -0.148 62.949 63.100 -0.005 0.000 0.826 115 P CB 1.134 32.833 31.700 -0.002 0.000 1.064 116 A N 3.132 125.918 122.820 -0.057 0.000 2.540 116 A HA 0.303 4.621 4.320 -0.003 0.000 0.239 116 A C 0.653 178.183 177.584 -0.091 0.000 1.061 116 A CA 0.159 52.146 52.037 -0.084 0.000 0.758 116 A CB -0.349 18.608 19.000 -0.071 0.000 0.991 116 A HN 0.672 nan 8.150 nan 0.000 0.502 117 R N 2.095 122.510 120.500 -0.141 0.000 2.626 117 R HA 0.537 4.875 4.340 -0.003 0.000 0.274 117 R C -1.317 174.849 176.300 -0.224 0.000 1.031 117 R CA -1.069 54.942 56.100 -0.148 0.000 0.898 117 R CB 1.135 31.353 30.300 -0.138 0.000 1.222 117 R HN 0.555 nan 8.270 nan 0.000 0.455 118 R N 1.667 122.062 120.500 -0.176 0.000 2.234 118 R HA 0.412 4.750 4.340 -0.003 0.000 0.324 118 R C -0.616 175.549 176.300 -0.224 0.000 1.054 118 R CA -0.704 55.276 56.100 -0.199 0.000 0.912 118 R CB 1.470 31.706 30.300 -0.106 0.000 1.030 118 R HN 0.436 nan 8.270 nan 0.000 0.455 119 V N 2.616 122.329 119.914 -0.335 0.000 2.588 119 V HA 0.331 4.449 4.120 -0.003 0.000 0.304 119 V C 0.080 176.111 176.094 -0.105 0.000 1.042 119 V CA -0.743 61.411 62.300 -0.244 0.000 0.877 119 V CB 2.369 33.983 31.823 -0.348 0.000 0.996 119 V HN 0.683 nan 8.190 nan 0.000 0.425 120 T N 6.130 120.649 114.554 -0.058 0.000 2.767 120 T HA 0.621 4.970 4.350 -0.003 0.000 0.284 120 T C -0.462 174.205 174.700 -0.056 0.000 0.973 120 T CA -0.238 61.833 62.100 -0.049 0.000 0.996 120 T CB 0.705 69.550 68.868 -0.039 0.000 0.927 120 T HN 0.299 nan 8.240 nan 0.000 0.456 121 I N 3.154 123.651 120.570 -0.121 0.000 2.436 121 I HA 0.324 4.492 4.170 -0.003 0.000 0.289 121 I C -0.071 176.017 176.117 -0.048 0.000 1.010 121 I CA -0.946 60.281 61.300 -0.123 0.000 1.098 121 I CB 1.901 39.733 38.000 -0.280 0.000 1.266 121 I HN 0.523 nan 8.210 nan 0.000 0.434 122 D N 4.065 124.465 120.400 0.001 0.000 2.372 122 D HA 0.295 4.933 4.640 -0.003 0.000 0.243 122 D C 0.477 176.867 176.300 0.149 0.000 1.121 122 D CA -0.016 54.012 54.000 0.048 0.000 0.898 122 D CB 1.405 42.224 40.800 0.032 0.000 1.202 122 D HN 0.618 nan 8.370 nan 0.000 0.428 123 A N 1.582 124.462 122.820 0.098 0.000 2.565 123 A HA 0.362 4.680 4.320 -0.003 0.000 0.237 123 A C -0.235 177.436 177.584 0.144 0.000 1.053 123 A CA 0.423 52.495 52.037 0.059 0.000 0.755 123 A CB -0.543 18.421 19.000 -0.060 0.000 0.980 123 A HN 0.501 nan 8.150 nan 0.000 0.506 124 F N 0.030 119.853 119.950 -0.213 0.000 2.985 124 F HA 0.746 5.271 4.527 -0.003 0.000 0.322 124 F C -1.605 173.959 175.800 -0.392 0.000 1.187 124 F CA -1.913 55.976 58.000 -0.184 0.000 0.910 124 F CB 0.774 39.760 39.000 -0.024 0.000 1.411 124 F HN 0.398 nan 8.300 nan 0.000 0.492 125 Y N 1.457 121.687 120.300 -0.116 0.000 2.409 125 Y HA 0.701 5.249 4.550 -0.003 0.000 0.339 125 Y C -0.319 175.485 175.900 -0.161 0.000 1.033 125 Y CA -0.884 57.080 58.100 -0.227 0.000 1.094 125 Y CB 2.135 40.559 38.460 -0.060 0.000 1.210 125 Y HN 0.706 nan 8.280 nan 0.000 0.456 126 M N 2.639 122.174 119.600 -0.109 0.000 2.326 126 M HA 0.392 4.870 4.480 -0.003 0.000 0.306 126 M C -1.472 174.847 176.300 0.032 0.000 1.054 126 M CA -0.668 54.633 55.300 0.001 0.000 0.922 126 M CB 1.116 33.642 32.600 -0.123 0.000 1.632 126 M HN 0.491 nan 8.290 nan 0.000 0.436 127 D N 3.406 123.863 120.400 0.096 0.000 2.533 127 D HA 0.139 4.777 4.640 -0.003 0.000 0.236 127 D C 0.755 177.049 176.300 -0.010 0.000 1.137 127 D CA 0.639 54.687 54.000 0.079 0.000 0.867 127 D CB 1.038 41.919 40.800 0.135 0.000 1.170 127 D HN 0.774 nan 8.370 nan 0.000 0.474 128 A N 3.311 126.063 122.820 -0.114 0.000 2.015 128 A HA -0.125 4.193 4.320 -0.003 0.000 0.219 128 A C 0.122 177.478 177.584 -0.379 0.000 1.163 128 A CA 1.168 53.008 52.037 -0.329 0.000 0.646 128 A CB -0.172 18.467 19.000 -0.602 0.000 0.806 128 A HN 0.559 nan 8.150 nan 0.000 0.448 129 Y N -0.542 119.808 120.300 0.084 0.000 2.485 129 Y HA 0.488 5.036 4.550 -0.003 0.000 0.345 129 Y C 0.118 176.009 175.900 -0.014 0.000 0.998 129 Y CA -1.600 56.509 58.100 0.015 0.000 1.059 129 Y CB 0.838 39.239 38.460 -0.098 0.000 1.234 129 Y HN 0.166 nan 8.280 nan 0.000 0.461 130 E N 0.738 121.016 120.200 0.130 0.000 2.481 130 E HA 0.097 4.445 4.350 -0.003 0.000 0.263 130 E C -0.730 175.806 176.600 -0.107 0.000 0.992 130 E CA -0.111 56.291 56.400 0.003 0.000 0.938 130 E CB 0.524 30.226 29.700 0.003 0.000 0.933 130 E HN 0.286 nan 8.360 nan 0.000 0.453 131 V N 3.643 123.355 119.914 -0.337 0.000 2.540 131 V HA -0.046 4.073 4.120 -0.003 0.000 0.297 131 V C 0.627 176.547 176.094 -0.289 0.000 1.024 131 V CA 0.223 62.262 62.300 -0.435 0.000 1.105 131 V CB 0.387 31.580 31.823 -1.051 0.000 0.938 131 V HN 0.747 nan 8.190 nan 0.000 0.482 132 S N 4.573 120.191 115.700 -0.136 0.000 2.669 132 S HA 0.287 4.755 4.470 -0.003 0.000 0.270 132 S C 1.049 175.675 174.600 0.043 0.000 1.225 132 S CA -0.690 57.481 58.200 -0.048 0.000 0.991 132 S CB 0.899 64.086 63.200 -0.022 0.000 0.987 132 S HN 0.633 nan 8.310 nan 0.000 0.552 133 N N 1.203 119.977 118.700 0.122 0.000 2.104 133 N HA -0.105 4.633 4.740 -0.003 0.000 0.190 133 N C 1.694 177.380 175.510 0.294 0.000 1.024 133 N CA 1.932 55.141 53.050 0.264 0.000 0.853 133 N CB -1.249 37.394 38.487 0.260 0.000 1.008 133 N HN 0.752 nan 8.380 nan 0.000 0.424 134 T N 1.825 116.505 114.554 0.209 0.000 2.746 134 T HA -0.081 4.267 4.350 -0.003 0.000 0.267 134 T C 1.603 176.428 174.700 0.209 0.000 1.039 134 T CA 0.997 63.216 62.100 0.198 0.000 1.142 134 T CB -0.020 68.938 68.868 0.151 0.000 0.866 134 T HN 0.229 nan 8.240 nan 0.000 0.444 135 E N 0.462 120.782 120.200 0.199 0.000 2.072 135 E HA -0.006 4.343 4.350 -0.003 0.000 0.191 135 E C 1.876 178.664 176.600 0.314 0.000 0.985 135 E CA 0.696 57.249 56.400 0.255 0.000 0.801 135 E CB -0.490 29.346 29.700 0.226 0.000 0.750 135 E HN 0.487 nan 8.360 nan 0.000 0.452 136 F N 2.026 121.975 119.950 -0.000 0.000 2.171 136 F HA -0.154 4.371 4.527 -0.003 0.000 0.300 136 F C 2.410 178.161 175.800 -0.082 0.000 1.090 136 F CA 1.627 59.572 58.000 -0.091 0.000 1.293 136 F CB 0.074 38.829 39.000 -0.408 0.000 1.013 136 F HN 0.027 nan 8.300 nan 0.000 0.486 137 E N 0.149 120.431 120.200 0.136 0.000 2.110 137 E HA -0.246 4.103 4.350 -0.003 0.000 0.193 137 E C 2.092 178.737 176.600 0.075 0.000 0.988 137 E CA 1.402 57.940 56.400 0.231 0.000 0.804 137 E CB -0.028 29.912 29.700 0.400 0.000 0.745 137 E HN 0.406 nan 8.360 nan 0.000 0.458 138 K N -0.202 120.256 120.400 0.097 0.000 2.057 138 K HA -0.168 4.150 4.320 -0.003 0.000 0.207 138 K C 2.021 178.517 176.600 -0.172 0.000 1.049 138 K CA 1.384 57.721 56.287 0.083 0.000 0.931 138 K CB -0.340 32.308 32.500 0.246 0.000 0.714 138 K HN 0.168 nan 8.250 nan 0.000 0.440 139 F N 1.690 121.250 119.950 -0.651 0.000 2.075 139 F HA -0.219 4.306 4.527 -0.003 0.000 0.297 139 F C 1.861 177.103 175.800 -0.930 0.000 1.113 139 F CA 1.242 58.358 58.000 -1.474 0.000 1.218 139 F CB -0.529 37.737 39.000 -1.223 0.000 0.984 139 F HN -0.285 nan 8.300 nan 0.000 0.472 140 V N 1.110 120.506 119.914 -0.862 0.000 2.358 140 V HA -0.304 3.814 4.120 -0.003 0.000 0.246 140 V C 2.256 178.135 176.094 -0.358 0.000 1.047 140 V CA 2.099 64.002 62.300 -0.662 0.000 1.035 140 V CB -0.959 30.729 31.823 -0.227 0.000 0.658 140 V HN 0.347 nan 8.190 nan 0.000 0.452 141 N N 0.019 118.596 118.700 -0.204 0.000 2.104 141 N HA -0.162 4.576 4.740 -0.003 0.000 0.190 141 N C 2.158 177.598 175.510 -0.116 0.000 1.024 141 N CA 1.857 54.853 53.050 -0.091 0.000 0.853 141 N CB -0.498 37.984 38.487 -0.009 0.000 1.008 141 N HN 0.453 nan 8.380 nan 0.000 0.424 142 S N -0.617 114.975 115.700 -0.179 0.000 2.371 142 S HA -0.079 4.389 4.470 -0.003 0.000 0.224 142 S C 1.877 176.401 174.600 -0.126 0.000 1.029 142 S CA 1.976 60.135 58.200 -0.068 0.000 0.978 142 S CB -0.344 62.921 63.200 0.109 0.000 0.833 142 S HN 0.619 nan 8.310 nan 0.000 0.466 143 T N -3.573 110.773 114.554 -0.346 0.000 2.990 143 T HA 0.428 4.776 4.350 -0.003 0.000 0.249 143 T C 1.578 176.150 174.700 -0.212 0.000 1.039 143 T CA 0.971 62.900 62.100 -0.286 0.000 1.036 143 T CB -0.020 68.543 68.868 -0.509 0.000 0.994 143 T HN 0.967 nan 8.240 nan 0.000 0.489 144 G N 0.892 109.548 108.800 -0.239 0.000 2.148 144 G HA2 -0.309 3.649 3.960 -0.003 0.000 0.254 144 G HA3 -0.309 3.649 3.960 -0.003 0.000 0.254 144 G C -0.098 174.713 174.900 -0.149 0.000 0.981 144 G CA 0.128 45.139 45.100 -0.149 0.000 0.670 144 G HN 0.788 nan 8.290 nan 0.000 0.528 145 Y N 0.867 120.905 120.300 -0.437 0.000 2.721 145 Y HA 0.414 4.962 4.550 -0.003 0.000 0.329 145 Y C 0.752 176.571 175.900 -0.135 0.000 1.211 145 Y CA -0.034 57.855 58.100 -0.352 0.000 1.512 145 Y CB 0.269 38.329 38.460 -0.667 0.000 1.249 145 Y HN 0.208 nan 8.280 nan 0.000 0.549 146 L N 7.451 128.302 121.223 -0.620 0.000 2.272 146 L HA 0.284 4.622 4.340 -0.003 0.000 0.289 146 L C 0.494 176.932 176.870 -0.721 0.000 1.032 146 L CA -0.803 53.773 54.840 -0.440 0.000 0.810 146 L CB 1.128 43.037 42.059 -0.249 0.000 1.205 146 L HN 0.740 nan 8.230 nan 0.000 0.422 147 T N -1.466 112.963 114.554 -0.208 0.000 2.860 147 T HA 0.107 4.455 4.350 -0.003 0.000 0.299 147 T C 0.973 175.664 174.700 -0.016 0.000 1.045 147 T CA -0.611 61.505 62.100 0.027 0.000 1.071 147 T CB 1.297 70.400 68.868 0.392 0.000 0.985 147 T HN 0.607 nan 8.240 nan 0.000 0.537 148 E N 0.911 121.146 120.200 0.058 0.000 2.110 148 E HA -0.139 4.210 4.350 -0.003 0.000 0.193 148 E C 2.470 179.087 176.600 0.028 0.000 0.988 148 E CA 1.124 57.482 56.400 -0.070 0.000 0.804 148 E CB -0.402 29.342 29.700 0.073 0.000 0.745 148 E HN 0.830 nan 8.360 nan 0.000 0.458 149 A N 1.500 124.464 122.820 0.241 0.000 1.933 149 A HA -0.248 4.070 4.320 -0.003 0.000 0.218 149 A C 1.910 179.596 177.584 0.170 0.000 1.175 149 A CA 1.521 53.724 52.037 0.278 0.000 0.628 149 A CB -0.377 18.790 19.000 0.278 0.000 0.814 149 A HN 0.179 nan 8.150 nan 0.000 0.444 150 E N -0.293 119.981 120.200 0.124 0.000 2.106 150 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 150 E C 2.049 178.656 176.600 0.011 0.000 0.984 150 E CA 1.266 57.711 56.400 0.075 0.000 0.806 150 E CB -0.099 29.653 29.700 0.087 0.000 0.750 150 E HN 0.588 nan 8.360 nan 0.000 0.458 151 K N -0.023 120.333 120.400 -0.073 0.000 2.062 151 K HA -0.069 4.249 4.320 -0.003 0.000 0.205 151 K C 1.865 178.403 176.600 -0.103 0.000 1.051 151 K CA 0.895 57.092 56.287 -0.150 0.000 0.941 151 K CB -0.084 32.242 32.500 -0.290 0.000 0.719 151 K HN 0.047 nan 8.250 nan 0.000 0.440 152 F N 0.281 120.242 119.950 0.017 0.000 2.186 152 F HA -0.017 4.508 4.527 -0.003 0.000 0.299 152 F C 1.876 177.672 175.800 -0.007 0.000 1.090 152 F CA 1.390 59.394 58.000 0.007 0.000 1.307 152 F CB -0.518 38.487 39.000 0.009 0.000 1.019 152 F HN 0.313 nan 8.300 nan 0.000 0.489 153 G N 0.001 108.904 108.800 0.172 0.000 2.175 153 G HA2 -0.240 3.718 3.960 -0.003 0.000 0.244 153 G HA3 -0.240 3.718 3.960 -0.003 0.000 0.244 153 G C -0.335 174.595 174.900 0.051 0.000 0.982 153 G CA 0.290 45.439 45.100 0.083 0.000 0.641 153 G HN 0.563 nan 8.290 nan 0.000 0.527 154 D N -1.528 118.909 120.400 0.062 0.000 2.626 154 D HA 0.791 5.430 4.640 -0.003 0.000 0.278 154 D C -0.387 175.900 176.300 -0.023 0.000 1.211 154 D CA -0.045 53.946 54.000 -0.015 0.000 0.903 154 D CB 1.331 42.085 40.800 -0.075 0.000 1.408 154 D HN 0.614 nan 8.370 nan 0.000 0.454 155 S N -1.341 114.312 115.700 -0.079 0.000 2.587 155 S HA 0.526 4.994 4.470 -0.003 0.000 0.269 155 S C -1.916 172.696 174.600 0.020 0.000 1.154 155 S CA -0.921 57.267 58.200 -0.019 0.000 0.824 155 S CB 0.414 63.695 63.200 0.135 0.000 1.118 155 S HN 0.355 nan 8.310 nan 0.000 0.462 156 F N 2.040 122.170 119.950 0.300 0.000 2.456 156 F HA 0.512 5.037 4.527 -0.003 0.000 0.358 156 F C 0.339 176.529 175.800 0.649 0.000 1.095 156 F CA -0.123 58.096 58.000 0.366 0.000 1.216 156 F CB 1.092 40.165 39.000 0.122 0.000 1.125 156 F HN 0.222 nan 8.300 nan 0.000 0.549 157 V N 5.078 125.517 119.914 0.875 0.000 2.604 157 V HA 0.261 4.379 4.120 -0.003 0.000 0.305 157 V C -0.444 176.047 176.094 0.661 0.000 1.043 157 V CA -1.381 61.384 62.300 0.775 0.000 0.888 157 V CB 1.883 33.997 31.823 0.484 0.000 0.995 157 V HN 0.581 nan 8.190 nan 0.000 0.429 158 F N 3.690 123.781 119.950 0.236 0.000 2.543 158 F HA 0.148 4.673 4.527 -0.003 0.000 0.375 158 F C 1.691 177.511 175.800 0.034 0.000 1.075 158 F CA 0.110 57.993 58.000 -0.195 0.000 1.225 158 F CB 0.900 39.751 39.000 -0.249 0.000 1.099 158 F HN 0.878 nan 8.300 nan 0.000 0.561 159 E N 3.357 123.297 120.200 -0.434 0.000 2.118 159 E HA -0.160 4.188 4.350 -0.003 0.000 0.195 159 E C 1.972 178.194 176.600 -0.630 0.000 0.992 159 E CA 1.180 57.348 56.400 -0.387 0.000 0.804 159 E CB -0.649 28.925 29.700 -0.210 0.000 0.741 159 E HN 0.847 nan 8.360 nan 0.000 0.458 160 G N 0.469 108.416 108.800 -1.421 0.000 2.535 160 G HA2 -0.159 3.799 3.960 -0.003 0.000 0.218 160 G HA3 -0.159 3.799 3.960 -0.003 0.000 0.218 160 G C 1.315 176.000 174.900 -0.358 0.000 1.122 160 G CA 0.791 45.373 45.100 -0.865 0.000 0.769 160 G HN 0.246 nan 8.290 nan 0.000 0.549 161 M N 0.052 119.490 119.600 -0.271 0.000 2.412 161 M HA 0.397 4.875 4.480 -0.003 0.000 0.315 161 M C 0.209 176.527 176.300 0.029 0.000 1.092 161 M CA -0.168 55.137 55.300 0.008 0.000 0.974 161 M CB 0.728 33.451 32.600 0.205 0.000 1.437 161 M HN -0.049 nan 8.290 nan 0.000 0.524 176 A N 0.206 122.759 122.820 -0.444 0.000 2.119 176 A HA 0.621 4.939 4.320 -0.003 0.000 0.216 176 A C 1.100 178.525 177.584 -0.266 0.000 1.152 176 A CA 2.045 53.873 52.037 -0.348 0.000 0.708 176 A CB -0.244 18.469 19.000 -0.479 0.000 0.805 176 A HN 2.650 nan 8.150 nan 0.000 0.460 177 A N -2.111 120.527 122.820 -0.303 0.000 2.601 177 A HA 0.612 4.931 4.320 -0.003 0.000 0.291 177 A C -2.552 174.698 177.584 -0.556 0.000 1.075 177 A CA -0.826 50.815 52.037 -0.660 0.000 0.671 177 A CB -0.020 18.037 19.000 -1.571 0.000 1.277 177 A HN -0.095 nan 8.150 nan 0.000 0.417 178 P HA -0.097 nan 4.420 nan 0.000 0.221 178 P C 0.833 178.112 177.300 -0.035 0.000 1.145 178 P CA 1.739 64.744 63.100 -0.157 0.000 0.795 178 P CB -0.099 31.575 31.700 -0.043 0.000 0.775 179 W N -3.461 117.857 121.300 0.029 0.000 3.256 179 W HA 0.297 4.955 4.660 -0.003 0.000 0.269 179 W C -0.280 176.198 176.519 -0.068 0.000 1.310 179 W CA -0.906 56.409 57.345 -0.049 0.000 1.673 179 W CB -1.354 28.078 29.460 -0.047 0.000 1.115 179 W HN -0.180 nan 8.180 nan 0.000 0.686 180 W N 2.237 123.583 121.300 0.076 0.000 2.329 180 W HA 0.556 5.214 4.660 -0.003 0.000 0.312 180 W C -0.554 176.106 176.519 0.236 0.000 1.054 180 W CA -0.840 56.606 57.345 0.168 0.000 1.245 180 W CB 0.834 30.215 29.460 -0.132 0.000 1.255 180 W HN -0.442 nan 8.180 nan 0.000 0.436 181 L N 6.676 128.263 121.223 0.607 0.000 2.341 181 L HA 0.484 4.822 4.340 -0.003 0.000 0.278 181 L C -2.014 175.131 176.870 0.458 0.000 1.005 181 L CA -2.346 52.756 54.840 0.437 0.000 0.818 181 L CB 1.875 44.086 42.059 0.253 0.000 1.259 181 L HN 0.079 nan 8.230 nan 0.000 0.418 182 P HA 0.118 nan 4.420 nan 0.000 0.281 182 P C -0.798 176.494 177.300 -0.014 0.000 1.286 182 P CA -0.126 62.895 63.100 -0.131 0.000 0.772 182 P CB 1.192 32.736 31.700 -0.259 0.000 0.862 183 V N 5.524 125.442 119.914 0.007 0.000 2.384 183 V HA 0.219 4.338 4.120 -0.003 0.000 0.287 183 V C 0.771 176.860 176.094 -0.009 0.000 1.020 183 V CA -0.783 61.537 62.300 0.032 0.000 0.850 183 V CB 1.474 33.349 31.823 0.087 0.000 0.987 183 V HN 0.401 nan 8.190 nan 0.000 0.436 184 K N 3.235 123.629 120.400 -0.010 0.000 2.416 184 K HA 0.378 4.696 4.320 -0.003 0.000 0.283 184 K C 1.217 177.802 176.600 -0.024 0.000 1.037 184 K CA 0.825 57.102 56.287 -0.017 0.000 0.995 184 K CB 0.516 33.008 32.500 -0.013 0.000 0.938 184 K HN 1.121 nan 8.250 nan 0.000 0.475 185 G N 1.426 110.209 108.800 -0.027 0.000 2.162 185 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 0.127 175.002 174.900 -0.041 0.000 0.976 185 G CA 0.151 45.225 45.100 -0.044 0.000 0.655 185 G HN 0.802 nan 8.290 nan 0.000 0.533 186 A N 0.180 122.964 122.820 -0.060 0.000 2.362 186 A HA 0.729 5.047 4.320 -0.003 0.000 0.276 186 A C 0.351 177.763 177.584 -0.287 0.000 1.153 186 A CA 0.763 52.707 52.037 -0.155 0.000 0.813 186 A CB 0.344 19.247 19.000 -0.162 0.000 1.081 186 A HN 1.752 nan 8.150 nan 0.000 0.507 187 N N 0.224 118.769 118.700 -0.259 0.000 3.308 187 N HA 0.209 4.947 4.740 -0.003 0.000 0.276 187 N C 0.665 176.267 175.510 0.153 0.000 1.533 187 N CA -0.314 52.706 53.050 -0.050 0.000 0.878 187 N CB 0.118 38.661 38.487 0.093 0.000 1.566 187 N HN 0.649 nan 8.380 nan 0.000 0.546 188 W N -0.094 121.314 121.300 0.180 0.000 2.350 188 W HA 0.000 4.658 4.660 -0.003 0.000 0.289 188 W C 0.522 177.085 176.519 0.073 0.000 1.215 188 W CA 0.931 58.373 57.345 0.162 0.000 1.236 188 W CB -0.574 28.922 29.460 0.060 0.000 1.130 188 W HN 0.456 nan 8.180 nan 0.000 0.541 189 R N -0.369 119.658 120.500 -0.790 0.000 2.240 189 R HA -0.012 4.326 4.340 -0.003 0.000 0.203 189 R C 0.068 175.853 176.300 -0.859 0.000 1.011 189 R CA 0.722 56.202 56.100 -1.033 0.000 1.007 189 R CB -0.209 29.299 30.300 -1.319 0.000 0.911 189 R HN 0.199 nan 8.270 nan 0.000 0.468 190 H N -0.732 118.262 119.070 -0.126 0.000 2.429 190 H HA 0.197 4.751 4.556 -0.003 0.000 0.231 190 H C -2.187 173.164 175.328 0.040 0.000 1.416 190 H CA -2.015 54.007 56.048 -0.044 0.000 1.443 190 H CB 1.478 31.196 29.762 -0.074 0.000 1.591 190 H HN -0.043 nan 8.280 nan 0.000 0.507 191 P HA -0.068 nan 4.420 nan 0.000 0.223 191 P C 0.670 178.229 177.300 0.432 0.000 1.151 191 P CA 1.094 64.436 63.100 0.403 0.000 0.787 191 P CB 0.543 32.451 31.700 0.346 0.000 0.788 192 E N -1.040 119.324 120.200 0.273 0.000 2.548 192 E HA 0.442 4.790 4.350 -0.003 0.000 0.206 192 E C 0.756 177.450 176.600 0.156 0.000 1.005 192 E CA 0.011 56.555 56.400 0.239 0.000 0.951 192 E CB 0.166 29.984 29.700 0.197 0.000 1.035 192 E HN 0.088 nan 8.360 nan 0.000 0.470 193 G N 0.561 109.433 108.800 0.120 0.000 2.462 193 G HA2 -0.168 3.791 3.960 -0.003 0.000 0.685 193 G HA3 -0.168 3.791 3.960 -0.003 0.000 0.685 193 G C -2.233 172.679 174.900 0.020 0.000 1.295 193 G CA -0.705 44.426 45.100 0.053 0.000 0.941 193 G HN -0.119 nan 8.290 nan 0.000 0.554 194 P HA -0.011 nan 4.420 nan 0.000 0.216 194 P C 0.698 177.889 177.300 -0.182 0.000 1.154 194 P CA 1.755 64.721 63.100 -0.224 0.000 0.865 194 P CB 0.057 31.664 31.700 -0.155 0.000 0.789 195 D N -0.835 119.536 120.400 -0.049 0.000 2.587 195 D HA 0.099 4.737 4.640 -0.003 0.000 0.233 195 D C 0.412 176.749 176.300 0.061 0.000 1.213 195 D CA 0.252 54.251 54.000 -0.001 0.000 0.827 195 D CB 0.134 40.929 40.800 -0.007 0.000 1.006 195 D HN 0.256 nan 8.370 nan 0.000 0.490 196 S N -0.941 114.831 115.700 0.119 0.000 2.704 196 S HA 0.724 5.192 4.470 -0.003 0.000 0.305 196 S C -0.058 174.680 174.600 0.229 0.000 1.107 196 S CA -0.592 57.705 58.200 0.163 0.000 0.993 196 S CB 3.132 66.431 63.200 0.165 0.000 1.110 196 S HN -0.018 nan 8.310 nan 0.000 0.534 197 T N -0.566 114.090 114.554 0.170 0.000 2.843 197 T HA 0.522 4.870 4.350 -0.003 0.000 0.302 197 T C 0.039 174.702 174.700 -0.062 0.000 1.232 197 T CA -0.669 61.469 62.100 0.064 0.000 1.009 197 T CB 1.024 69.957 68.868 0.108 0.000 1.254 197 T HN 0.879 nan 8.240 nan 0.000 0.504 198 I N 1.603 122.064 120.570 -0.181 0.000 3.976 198 I HA 0.377 4.545 4.170 -0.003 0.000 0.337 198 I C 1.603 177.570 176.117 -0.250 0.000 1.359 198 I CA -0.095 61.047 61.300 -0.264 0.000 1.098 198 I CB -0.091 37.819 38.000 -0.150 0.000 1.027 198 I HN 0.441 nan 8.210 nan 0.000 0.394 199 L N 2.233 123.378 121.223 -0.130 0.000 2.127 199 L HA -0.186 4.152 4.340 -0.003 0.000 0.211 199 L C 2.724 179.582 176.870 -0.021 0.000 1.089 199 L CA 1.552 56.372 54.840 -0.034 0.000 0.757 199 L CB -0.797 41.285 42.059 0.040 0.000 0.899 199 L HN 0.630 nan 8.230 nan 0.000 0.434 200 H N 0.162 119.215 119.070 -0.030 0.000 2.539 200 H HA 0.087 4.641 4.556 -0.003 0.000 0.269 200 H C 0.535 175.820 175.328 -0.071 0.000 0.980 200 H CA -0.131 55.896 56.048 -0.035 0.000 1.152 200 H CB 0.066 29.805 29.762 -0.039 0.000 1.407 200 H HN 0.448 nan 8.280 nan 0.000 0.564 201 R N 0.475 120.714 120.500 -0.435 0.000 2.718 201 R HA 0.292 4.630 4.340 -0.003 0.000 0.307 201 R C -2.501 173.724 176.300 -0.126 0.000 1.244 201 R CA -1.336 54.517 56.100 -0.412 0.000 1.348 201 R CB 0.427 30.205 30.300 -0.870 0.000 1.304 201 R HN 0.030 nan 8.270 nan 0.000 0.663 202 P HA -0.165 nan 4.420 nan 0.000 0.220 202 P C 0.059 177.426 177.300 0.113 0.000 1.148 202 P CA 1.345 64.483 63.100 0.063 0.000 0.803 202 P CB 0.198 31.938 31.700 0.067 0.000 0.782 203 D N -2.504 117.982 120.400 0.143 0.000 2.340 203 D HA -0.044 4.594 4.640 -0.003 0.000 0.217 203 D C 0.630 176.948 176.300 0.030 0.000 1.081 203 D CA -0.155 53.903 54.000 0.098 0.000 0.842 203 D CB -1.177 39.685 40.800 0.103 0.000 0.934 203 D HN 0.266 nan 8.370 nan 0.000 0.511 204 H N 1.224 120.254 119.070 -0.066 0.000 2.547 204 H HA 0.204 4.758 4.556 -0.003 0.000 0.362 204 H C -1.963 173.331 175.328 -0.057 0.000 1.181 204 H CA -1.614 54.389 56.048 -0.074 0.000 1.376 204 H CB 0.895 30.629 29.762 -0.047 0.000 1.488 204 H HN 0.029 nan 8.280 nan 0.000 0.583 205 P HA -0.080 nan 4.420 nan 0.000 0.268 205 P C 0.119 177.446 177.300 0.047 0.000 1.205 205 P CA 0.108 63.209 63.100 0.001 0.000 0.771 205 P CB 0.842 32.553 31.700 0.019 0.000 0.858 206 V N 4.735 124.630 119.914 -0.030 0.000 2.740 206 V HA 0.094 4.212 4.120 -0.003 0.000 0.303 206 V C 0.297 176.409 176.094 0.030 0.000 1.054 206 V CA 0.404 62.693 62.300 -0.017 0.000 1.106 206 V CB -0.284 31.379 31.823 -0.266 0.000 0.957 206 V HN 0.313 nan 8.190 nan 0.000 0.486 207 L N 5.324 126.623 121.223 0.126 0.000 2.256 207 L HA 0.671 5.009 4.340 -0.003 0.000 0.261 207 L C 0.341 177.343 176.870 0.220 0.000 1.022 207 L CA -1.188 53.726 54.840 0.123 0.000 0.828 207 L CB 1.358 43.465 42.059 0.079 0.000 1.374 207 L HN 0.717 nan 8.230 nan 0.000 0.436 208 H N -1.047 118.187 119.070 0.272 0.000 2.820 208 H HA -0.108 4.446 4.556 -0.003 0.000 0.295 208 H C -0.633 174.865 175.328 0.285 0.000 1.187 208 H CA 0.716 56.938 56.048 0.289 0.000 1.144 208 H CB -1.781 28.160 29.762 0.298 0.000 1.354 208 H HN 0.322 nan 8.280 nan 0.000 0.395 209 V N -0.616 119.498 119.914 0.334 0.000 2.398 209 V HA 0.629 4.747 4.120 -0.003 0.000 0.286 209 V C 0.958 177.335 176.094 0.472 0.000 1.026 209 V CA -0.273 62.211 62.300 0.307 0.000 0.868 209 V CB 2.081 34.002 31.823 0.163 0.000 0.982 209 V HN 0.390 nan 8.190 nan 0.000 0.443 210 S N 3.499 119.415 115.700 0.360 0.000 2.655 210 S HA 0.240 4.709 4.470 -0.003 0.000 0.265 210 S C 0.518 174.970 174.600 -0.248 0.000 1.240 210 S CA 0.021 58.401 58.200 0.299 0.000 0.986 210 S CB 0.706 64.049 63.200 0.239 0.000 0.985 210 S HN 1.025 nan 8.310 nan 0.000 0.562 211 W N 1.531 122.140 121.300 -1.152 0.000 2.358 211 W HA -0.108 4.550 4.660 -0.003 0.000 0.303 211 W C 1.911 177.999 176.519 -0.718 0.000 1.208 211 W CA 1.784 58.176 57.345 -1.588 0.000 1.274 211 W CB -0.447 28.038 29.460 -1.625 0.000 1.138 211 W HN 0.712 nan 8.180 nan 0.000 0.515 212 N N 0.554 119.185 118.700 -0.116 0.000 2.120 212 N HA -0.191 4.547 4.740 -0.003 0.000 0.188 212 N C 1.106 176.517 175.510 -0.165 0.000 1.024 212 N CA 1.920 54.922 53.050 -0.081 0.000 0.852 212 N CB -0.876 37.682 38.487 0.119 0.000 1.003 212 N HN 0.228 nan 8.380 nan 0.000 0.424 213 D N 1.285 121.661 120.400 -0.040 0.000 2.123 213 D HA -0.086 4.552 4.640 -0.003 0.000 0.196 213 D C 1.886 178.014 176.300 -0.287 0.000 0.992 213 D CA 1.060 55.101 54.000 0.068 0.000 0.833 213 D CB -0.314 40.676 40.800 0.316 0.000 0.954 213 D HN 0.232 nan 8.370 nan 0.000 0.455 214 A N 0.704 123.137 122.820 -0.646 0.000 1.902 214 A HA -0.123 4.196 4.320 -0.003 0.000 0.217 214 A C 2.562 179.630 177.584 -0.861 0.000 1.181 214 A CA 1.186 52.438 52.037 -1.308 0.000 0.623 214 A CB -0.757 17.350 19.000 -1.488 0.000 0.818 214 A HN 0.143 nan 8.150 nan 0.000 0.443 215 V N -0.035 119.394 119.914 -0.809 0.000 2.343 215 V HA -0.265 3.853 4.120 -0.003 0.000 0.247 215 V C 3.059 178.899 176.094 -0.423 0.000 1.051 215 V CA 1.940 63.852 62.300 -0.647 0.000 1.036 215 V CB -1.291 30.044 31.823 -0.814 0.000 0.654 215 V HN 0.625 nan 8.190 nan 0.000 0.451 216 A N -0.715 121.853 122.820 -0.420 0.000 1.883 216 A HA -0.299 4.019 4.320 -0.003 0.000 0.217 216 A C 2.177 179.422 177.584 -0.564 0.000 1.186 216 A CA 2.309 54.109 52.037 -0.395 0.000 0.624 216 A CB -0.865 17.811 19.000 -0.541 0.000 0.822 216 A HN 0.647 nan 8.150 nan 0.000 0.444 217 Y N 0.195 119.916 120.300 -0.965 0.000 2.097 217 Y HA -0.302 4.246 4.550 -0.003 0.000 0.282 217 Y C 2.647 178.344 175.900 -0.339 0.000 1.152 217 Y CA 1.796 59.197 58.100 -1.164 0.000 1.136 217 Y CB -0.816 37.265 38.460 -0.631 0.000 0.975 217 Y HN 0.380 nan 8.280 nan 0.000 0.498 218 c N 0.127 118.711 118.600 -0.026 0.000 2.429 218 c HA -0.195 4.373 4.570 -0.003 0.000 0.277 218 c C 2.844 176.867 174.090 -0.112 0.000 1.262 218 c CA 1.903 58.260 56.329 0.047 0.000 1.733 218 c CB -1.622 40.944 42.510 0.093 0.000 2.010 218 c HN 0.815 nan 8.230 nan 0.000 0.483 219 T N -1.979 112.488 114.554 -0.145 0.000 2.777 219 T HA -0.262 4.086 4.350 -0.003 0.000 0.266 219 T C 1.585 176.228 174.700 -0.095 0.000 1.040 219 T CA 1.461 63.494 62.100 -0.111 0.000 1.141 219 T CB -0.691 68.117 68.868 -0.101 0.000 0.868 219 T HN 0.727 nan 8.240 nan 0.000 0.444 220 W N 2.681 123.801 121.300 -0.301 0.000 2.325 220 W HA 0.045 4.704 4.660 -0.003 0.000 0.299 220 W C 2.340 178.698 176.519 -0.268 0.000 1.215 220 W CA 1.249 58.447 57.345 -0.246 0.000 1.244 220 W CB -0.445 28.884 29.460 -0.218 0.000 1.140 220 W HN 0.336 nan 8.180 nan 0.000 0.523 221 A N -0.022 122.559 122.820 -0.398 0.000 2.238 221 A HA 0.378 4.696 4.320 -0.003 0.000 0.208 221 A C 1.703 179.074 177.584 -0.356 0.000 1.177 221 A CA 1.030 52.739 52.037 -0.546 0.000 0.804 221 A CB -1.158 17.620 19.000 -0.370 0.000 0.823 221 A HN 1.009 nan 8.150 nan 0.000 0.482 222 G N -0.839 107.798 108.800 -0.271 0.000 2.137 222 G HA2 -0.234 3.724 3.960 -0.003 0.000 0.237 222 G HA3 -0.234 3.724 3.960 -0.003 0.000 0.237 222 G C 0.165 175.005 174.900 -0.100 0.000 1.002 222 G CA 0.762 45.755 45.100 -0.179 0.000 0.702 222 G HN 0.631 nan 8.290 nan 0.000 0.515 223 K N -1.012 119.344 120.400 -0.074 0.000 2.082 223 K HA 0.876 5.194 4.320 -0.003 0.000 0.242 223 K C 0.506 177.108 176.600 0.003 0.000 1.070 223 K CA -0.866 55.421 56.287 0.000 0.000 0.892 223 K CB 1.240 33.772 32.500 0.054 0.000 1.417 223 K HN 0.462 nan 8.250 nan 0.000 0.541 224 R N -0.463 120.065 120.500 0.046 0.000 2.766 224 R HA 0.444 4.783 4.340 -0.003 0.000 0.270 224 R C -1.208 175.126 176.300 0.056 0.000 1.035 224 R CA -0.965 55.141 56.100 0.010 0.000 0.911 224 R CB 0.314 30.618 30.300 0.007 0.000 1.243 224 R HN 0.295 nan 8.270 nan 0.000 0.460 225 L N 1.933 123.149 121.223 -0.011 0.000 2.452 225 L HA 0.378 4.716 4.340 -0.003 0.000 0.267 225 L C -1.769 175.178 176.870 0.127 0.000 1.188 225 L CA -1.891 52.988 54.840 0.065 0.000 0.821 225 L CB 0.647 42.675 42.059 -0.051 0.000 1.102 225 L HN 0.494 nan 8.230 nan 0.000 0.470 226 P HA 0.101 nan 4.420 nan 0.000 0.277 226 P C -0.585 176.831 177.300 0.194 0.000 1.240 226 P CA -0.456 62.772 63.100 0.213 0.000 0.798 226 P CB 0.754 32.676 31.700 0.369 0.000 0.979 227 T N -2.304 112.321 114.554 0.118 0.000 2.813 227 T HA 0.048 4.396 4.350 -0.003 0.000 0.297 227 T C 1.267 176.100 174.700 0.222 0.000 1.036 227 T CA -0.298 61.885 62.100 0.138 0.000 1.044 227 T CB 0.547 69.457 68.868 0.071 0.000 0.993 227 T HN 0.540 nan 8.240 nan 0.000 0.535 228 E N 0.570 120.896 120.200 0.210 0.000 2.085 228 E HA -0.177 4.171 4.350 -0.003 0.000 0.194 228 E C 2.288 179.073 176.600 0.308 0.000 0.994 228 E CA 1.188 57.735 56.400 0.245 0.000 0.801 228 E CB -0.533 29.270 29.700 0.171 0.000 0.743 228 E HN 0.816 nan 8.360 nan 0.000 0.453 229 A N 1.004 123.973 122.820 0.247 0.000 1.898 229 A HA -0.200 4.119 4.320 -0.003 0.000 0.216 229 A C 1.903 179.676 177.584 0.315 0.000 1.181 229 A CA 1.520 53.757 52.037 0.334 0.000 0.620 229 A CB -0.450 18.700 19.000 0.251 0.000 0.819 229 A HN 0.306 nan 8.150 nan 0.000 0.442 230 E N -1.580 118.733 120.200 0.188 0.000 2.085 230 E HA -0.255 4.093 4.350 -0.003 0.000 0.194 230 E C 1.770 178.567 176.600 0.328 0.000 0.994 230 E CA 1.392 57.882 56.400 0.151 0.000 0.801 230 E CB -0.252 29.326 29.700 -0.204 0.000 0.743 230 E HN 0.845 nan 8.360 nan 0.000 0.453 231 W N 1.919 123.326 121.300 0.179 0.000 2.354 231 W HA -0.209 4.449 4.660 -0.003 0.000 0.315 231 W C 2.287 178.888 176.519 0.135 0.000 1.206 231 W CA 1.872 59.327 57.345 0.184 0.000 1.290 231 W CB 0.040 29.612 29.460 0.187 0.000 1.152 231 W HN 0.030 nan 8.180 nan 0.000 0.489 232 E N -1.073 119.463 120.200 0.561 0.000 2.077 232 E HA -0.341 4.007 4.350 -0.003 0.000 0.193 232 E C 2.155 178.754 176.600 -0.002 0.000 0.989 232 E CA 1.612 58.250 56.400 0.397 0.000 0.800 232 E CB -0.737 29.248 29.700 0.475 0.000 0.746 232 E HN 0.390 nan 8.360 nan 0.000 0.452 233 Y N 1.265 121.281 120.300 -0.472 0.000 2.128 233 Y HA -0.248 4.300 4.550 -0.003 0.000 0.284 233 Y C 2.383 178.127 175.900 -0.260 0.000 1.154 233 Y CA 1.996 59.558 58.100 -0.897 0.000 1.149 233 Y CB -0.598 37.281 38.460 -0.968 0.000 0.976 233 Y HN 0.002 nan 8.280 nan 0.000 0.505 234 S N -1.003 114.578 115.700 -0.199 0.000 2.368 234 S HA -0.251 4.218 4.470 -0.003 0.000 0.225 234 S C 2.329 176.755 174.600 -0.289 0.000 1.030 234 S CA 1.170 59.259 58.200 -0.185 0.000 0.999 234 S CB -1.196 61.909 63.200 -0.158 0.000 0.844 234 S HN 0.746 nan 8.310 nan 0.000 0.459 235 c N 2.548 120.877 118.600 -0.452 0.000 2.401 235 c HA -0.071 4.497 4.570 -0.003 0.000 0.276 235 c C 2.668 176.570 174.090 -0.312 0.000 1.233 235 c CA 1.008 57.055 56.329 -0.471 0.000 1.753 235 c CB -1.223 40.979 42.510 -0.512 0.000 2.029 235 c HN 0.513 nan 8.230 nan 0.000 0.478 236 R N 0.041 120.373 120.500 -0.280 0.000 2.237 236 R HA 0.086 4.424 4.340 -0.003 0.000 0.219 236 R C 1.684 177.738 176.300 -0.411 0.000 1.080 236 R CA 0.861 56.805 56.100 -0.260 0.000 0.995 236 R CB -0.503 29.714 30.300 -0.138 0.000 0.875 236 R HN 0.705 nan 8.270 nan 0.000 0.462 237 G N 0.225 108.609 108.800 -0.694 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 0.736 174.969 174.900 -1.112 0.000 1.036 237 G CA 0.564 44.977 45.100 -1.144 0.000 0.887 237 G HN 0.605 nan 8.290 nan 0.000 0.505 238 G N -2.203 106.025 108.800 -0.952 0.000 2.159 238 G HA2 -0.200 3.758 3.960 -0.003 0.000 0.256 238 G HA3 -0.200 3.758 3.960 -0.003 0.000 0.256 238 G C 0.355 175.166 174.900 -0.149 0.000 0.977 238 G CA 0.608 45.478 45.100 -0.382 0.000 0.652 238 G HN 1.366 nan 8.290 nan 0.000 0.531 239 L N -0.122 121.007 121.223 -0.156 0.000 2.334 239 L HA 0.666 5.004 4.340 -0.003 0.000 0.275 239 L C 0.371 177.268 176.870 0.045 0.000 1.036 239 L CA -1.354 53.458 54.840 -0.047 0.000 0.807 239 L CB 1.563 43.568 42.059 -0.090 0.000 1.231 239 L HN 0.264 nan 8.230 nan 0.000 0.438 240 H N 2.886 121.948 119.070 -0.013 0.000 2.488 240 H HA 0.257 4.812 4.556 -0.003 0.000 0.322 240 H C -0.026 175.294 175.328 -0.014 0.000 1.078 240 H CA -0.306 55.755 56.048 0.020 0.000 1.260 240 H CB 0.644 30.423 29.762 0.028 0.000 1.425 240 H HN 0.548 nan 8.280 nan 0.000 0.471 241 N N 2.958 121.347 118.700 -0.518 0.000 2.721 241 N HA -0.201 4.537 4.740 -0.003 0.000 0.249 241 N C -0.879 174.456 175.510 -0.292 0.000 1.072 241 N CA 0.601 53.359 53.050 -0.485 0.000 0.710 241 N CB -0.636 37.421 38.487 -0.717 0.000 0.993 241 N HN 0.599 nan 8.380 nan 0.000 0.547 242 R N 0.091 120.445 120.500 -0.244 0.000 2.573 242 R HA 0.386 4.724 4.340 -0.003 0.000 0.272 242 R C 1.784 177.855 176.300 -0.382 0.000 1.009 242 R CA -0.783 55.154 56.100 -0.272 0.000 1.059 242 R CB 0.402 30.561 30.300 -0.235 0.000 1.112 242 R HN 0.068 nan 8.270 nan 0.000 0.517 243 L N 0.506 121.388 121.223 -0.567 0.000 2.027 243 L HA -0.001 4.337 4.340 -0.003 0.000 0.206 243 L C 0.161 176.448 176.870 -0.973 0.000 1.074 243 L CA 1.558 55.856 54.840 -0.903 0.000 0.745 243 L CB -0.111 41.098 42.059 -1.416 0.000 0.898 243 L HN 0.295 nan 8.230 nan 0.000 0.433 244 F N -2.083 117.567 119.950 -0.499 0.000 2.575 244 F HA 0.379 4.905 4.527 -0.003 0.000 0.330 244 F C -1.552 173.759 175.800 -0.816 0.000 1.056 244 F CA -2.690 54.795 58.000 -0.857 0.000 0.964 244 F CB -0.464 37.535 39.000 -1.668 0.000 1.258 244 F HN -0.390 nan 8.300 nan 0.000 0.484 245 P HA -0.169 nan 4.420 nan 0.000 0.218 245 P C 0.758 177.991 177.300 -0.111 0.000 1.146 245 P CA 1.987 64.938 63.100 -0.249 0.000 0.813 245 P CB -0.095 31.587 31.700 -0.031 0.000 0.778 246 W N -2.265 119.064 121.300 0.049 0.000 3.177 246 W HA 0.592 5.251 4.660 -0.003 0.000 0.309 246 W C 0.558 177.056 176.519 -0.036 0.000 1.224 246 W CA 0.457 57.794 57.345 -0.013 0.000 1.718 246 W CB -0.167 29.243 29.460 -0.084 0.000 1.078 246 W HN 0.000 nan 8.180 nan 0.000 0.618 247 G N 0.848 109.537 108.800 -0.185 0.000 2.302 247 G HA2 -0.169 3.789 3.960 -0.003 0.000 0.264 247 G HA3 -0.169 3.789 3.960 -0.003 0.000 0.264 247 G C -0.127 174.702 174.900 -0.120 0.000 1.335 247 G CA -0.066 44.988 45.100 -0.076 0.000 0.982 247 G HN -0.059 nan 8.290 nan 0.000 0.473 248 N N 0.165 118.861 118.700 -0.006 0.000 2.282 248 N HA 0.146 4.885 4.740 -0.003 0.000 0.185 248 N C 0.203 175.852 175.510 0.232 0.000 1.099 248 N CA 0.405 53.438 53.050 -0.029 0.000 0.878 248 N CB 0.423 38.872 38.487 -0.064 0.000 0.993 248 N HN 0.281 nan 8.380 nan 0.000 0.481 249 K N 1.235 121.827 120.400 0.320 0.000 2.172 249 K HA 0.122 4.440 4.320 -0.003 0.000 0.276 249 K C 1.022 177.908 176.600 0.477 0.000 1.013 249 K CA -0.446 56.035 56.287 0.324 0.000 0.913 249 K CB 2.183 34.778 32.500 0.158 0.000 1.055 249 K HN -0.070 nan 8.250 nan 0.000 0.461 250 L N 2.746 124.157 121.223 0.313 0.000 2.056 250 L HA -0.125 4.213 4.340 -0.003 0.000 0.207 250 L C 0.450 177.300 176.870 -0.033 0.000 1.078 250 L CA 1.960 56.840 54.840 0.066 0.000 0.749 250 L CB 0.046 42.108 42.059 0.006 0.000 0.901 250 L HN 0.586 nan 8.230 nan 0.000 0.433 251 Q N 1.502 121.252 119.800 -0.083 0.000 2.849 251 Q HA 0.305 4.643 4.340 -0.003 0.000 0.289 251 Q C -2.329 173.558 176.000 -0.188 0.000 1.012 251 Q CA -2.103 53.568 55.803 -0.220 0.000 0.899 251 Q CB 0.887 29.471 28.738 -0.256 0.000 1.235 251 Q HN 0.236 nan 8.270 nan 0.000 0.457 252 P HA -0.049 nan 4.420 nan 0.000 0.268 252 P C -0.477 176.724 177.300 -0.166 0.000 1.204 252 P CA 0.268 63.232 63.100 -0.228 0.000 0.768 252 P CB 0.700 32.169 31.700 -0.386 0.000 0.842 253 K N 2.025 122.376 120.400 -0.081 0.000 3.130 253 K HA -0.212 4.106 4.320 -0.003 0.000 0.282 253 K C 0.977 177.553 176.600 -0.040 0.000 1.145 253 K CA 0.727 56.990 56.287 -0.040 0.000 0.831 253 K CB -2.340 30.154 32.500 -0.011 0.000 1.226 253 K HN 0.937 nan 8.250 nan 0.000 0.478 254 G N 0.314 109.071 108.800 -0.071 0.000 2.168 254 G HA2 -0.354 3.604 3.960 -0.003 0.000 0.257 254 G HA3 -0.354 3.604 3.960 -0.003 0.000 0.257 254 G C -0.186 174.648 174.900 -0.110 0.000 0.997 254 G CA 0.905 45.952 45.100 -0.088 0.000 0.708 254 G HN 0.460 nan 8.290 nan 0.000 0.520 255 Q N -0.171 119.576 119.800 -0.088 0.000 2.274 255 Q HA 0.478 4.816 4.340 -0.003 0.000 0.260 255 Q C -0.151 175.809 176.000 -0.066 0.000 0.974 255 Q CA -0.918 54.879 55.803 -0.010 0.000 0.876 255 Q CB 1.286 30.114 28.738 0.150 0.000 1.297 255 Q HN 0.467 nan 8.270 nan 0.000 0.446 256 H N 1.489 120.608 119.070 0.082 0.000 2.722 256 H HA 0.022 4.576 4.556 -0.003 0.000 0.328 256 H C -0.404 174.936 175.328 0.020 0.000 1.067 256 H CA 0.599 56.669 56.048 0.037 0.000 1.447 256 H CB 0.726 30.565 29.762 0.128 0.000 1.469 256 H HN 0.725 nan 8.280 nan 0.000 0.544 257 Y N 0.520 120.546 120.300 -0.456 0.000 2.445 257 Y HA 0.390 4.938 4.550 -0.003 0.000 0.247 257 Y C 0.611 176.054 175.900 -0.760 0.000 1.129 257 Y CA 0.165 57.809 58.100 -0.759 0.000 1.251 257 Y CB 1.087 38.467 38.460 -1.800 0.000 1.176 257 Y HN 0.693 nan 8.280 nan 0.000 0.522 258 A N -0.216 122.131 122.820 -0.790 0.000 2.612 258 A HA 0.479 4.797 4.320 -0.003 0.000 0.293 258 A C -1.513 175.482 177.584 -0.982 0.000 1.075 258 A CA -0.853 50.709 52.037 -0.791 0.000 0.680 258 A CB 0.688 19.601 19.000 -0.145 0.000 1.279 258 A HN -0.009 nan 8.150 nan 0.000 0.411 259 N N 1.113 119.373 118.700 -0.733 0.000 2.521 259 N HA 0.509 5.247 4.740 -0.003 0.000 0.236 259 N C -0.249 175.190 175.510 -0.117 0.000 1.067 259 N CA -0.098 52.751 53.050 -0.335 0.000 0.939 259 N CB -0.358 38.089 38.487 -0.067 0.000 1.201 259 N HN 0.698 nan 8.380 nan 0.000 0.511 260 I N -1.667 118.830 120.570 -0.121 0.000 3.690 260 I HA 0.662 4.830 4.170 -0.003 0.000 0.280 260 I C -0.612 175.586 176.117 0.134 0.000 1.145 260 I CA -1.189 60.090 61.300 -0.035 0.000 1.144 260 I CB 1.263 39.081 38.000 -0.302 0.000 1.378 260 I HN 0.177 nan 8.210 nan 0.000 0.478 261 W N 2.090 123.402 121.300 0.021 0.000 2.365 261 W HA 0.494 5.152 4.660 -0.002 0.000 0.316 261 W C -1.476 175.165 176.519 0.203 0.000 1.164 261 W CA -0.060 57.377 57.345 0.154 0.000 1.204 261 W CB 1.769 31.371 29.460 0.237 0.000 1.213 261 W HN 0.574 nan 8.180 nan 0.000 0.539 262 Q N 2.912 122.739 119.800 0.045 0.000 2.365 262 Q HA 0.729 5.067 4.340 -0.003 0.000 0.269 262 Q C 0.207 176.227 176.000 0.033 0.000 1.061 262 Q CA 0.051 55.961 55.803 0.177 0.000 0.816 262 Q CB 2.094 30.862 28.738 0.050 0.000 1.325 262 Q HN 0.805 nan 8.270 nan 0.000 0.446 263 G N 1.018 109.963 108.800 0.241 0.000 2.352 263 G HA2 -0.138 3.820 3.960 -0.003 0.000 0.324 263 G HA3 -0.138 3.820 3.960 -0.003 0.000 0.324 263 G C -1.366 173.694 174.900 0.267 0.000 1.249 263 G CA -0.881 44.334 45.100 0.193 0.000 1.053 263 G HN 0.618 nan 8.290 nan 0.000 0.492 264 E N -0.139 120.218 120.200 0.261 0.000 2.014 264 E HA 0.543 4.891 4.350 -0.003 0.000 0.275 264 E C -0.459 176.231 176.600 0.150 0.000 0.997 264 E CA -0.772 55.699 56.400 0.118 0.000 0.804 264 E CB 0.285 30.015 29.700 0.050 0.000 1.090 264 E HN 0.521 nan 8.360 nan 0.000 0.401 265 F N 6.643 126.407 119.950 -0.311 0.000 2.484 265 F HA 0.264 4.789 4.527 -0.003 0.000 0.360 265 F C -1.458 173.948 175.800 -0.657 0.000 1.101 265 F CA -1.713 55.779 58.000 -0.847 0.000 1.251 265 F CB 1.089 39.217 39.000 -1.455 0.000 1.132 265 F HN 0.453 nan 8.300 nan 0.000 0.570 266 P HA -0.000 nan 4.420 nan 0.000 0.261 266 P C 1.019 178.083 177.300 -0.393 0.000 1.268 266 P CA 0.609 62.705 63.100 -1.674 0.000 0.833 266 P CB 0.042 30.683 31.700 -1.764 0.000 1.231 267 V N -2.837 116.965 119.914 -0.188 0.000 2.488 267 V HA 0.126 4.244 4.120 -0.003 0.000 0.246 267 V C 0.655 176.808 176.094 0.099 0.000 1.046 267 V CA 1.216 63.493 62.300 -0.038 0.000 1.053 267 V CB -1.428 30.363 31.823 -0.052 0.000 0.679 267 V HN -0.011 nan 8.190 nan 0.000 0.458 268 T N 2.709 117.400 114.554 0.227 0.000 2.949 268 T HA 0.380 4.728 4.350 -0.003 0.000 0.300 268 T C -0.954 173.850 174.700 0.172 0.000 0.988 268 T CA -0.222 61.974 62.100 0.161 0.000 0.993 268 T CB 1.038 69.954 68.868 0.080 0.000 0.984 268 T HN 0.394 nan 8.240 nan 0.000 0.442 269 N N 2.116 120.698 118.700 -0.197 0.000 2.469 269 N HA 0.165 4.903 4.740 -0.003 0.000 0.253 269 N C 1.330 176.604 175.510 -0.393 0.000 0.970 269 N CA -0.388 52.191 53.050 -0.785 0.000 0.940 269 N CB 1.663 39.394 38.487 -1.261 0.000 1.128 269 N HN 0.681 nan 8.380 nan 0.000 0.503 270 T N 0.230 114.605 114.554 -0.298 0.000 3.035 270 T HA 0.082 4.430 4.350 -0.003 0.000 0.268 270 T C 1.273 175.869 174.700 -0.173 0.000 1.109 270 T CA 0.736 62.736 62.100 -0.167 0.000 1.119 270 T CB -0.391 68.421 68.868 -0.092 0.000 0.900 270 T HN 0.647 nan 8.240 nan 0.000 0.503 271 G N 1.573 110.236 108.800 -0.228 0.000 2.198 271 G HA2 -0.347 3.611 3.960 -0.003 0.000 0.260 271 G HA3 -0.347 3.611 3.960 -0.003 0.000 0.260 271 G C 0.478 175.273 174.900 -0.175 0.000 1.025 271 G CA 0.701 45.686 45.100 -0.190 0.000 0.769 271 G HN 0.669 nan 8.290 nan 0.000 0.507 272 E N 0.457 120.560 120.200 -0.162 0.000 2.130 272 E HA -0.221 4.127 4.350 -0.003 0.000 0.196 272 E C 1.978 178.434 176.600 -0.240 0.000 0.998 272 E CA 1.710 58.029 56.400 -0.135 0.000 0.806 272 E CB -0.119 29.551 29.700 -0.050 0.000 0.738 272 E HN 0.634 nan 8.360 nan 0.000 0.459 273 D N -1.631 118.530 120.400 -0.397 0.000 2.349 273 D HA 0.044 4.682 4.640 -0.003 0.000 0.224 273 D C 1.211 177.486 176.300 -0.041 0.000 1.029 273 D CA 0.871 54.606 54.000 -0.442 0.000 0.879 273 D CB 0.417 40.898 40.800 -0.530 0.000 0.906 273 D HN 0.350 nan 8.370 nan 0.000 0.528 274 G N -1.177 107.492 108.800 -0.218 0.000 2.201 274 G HA2 -0.152 3.806 3.960 -0.003 0.000 0.212 274 G HA3 -0.152 3.806 3.960 -0.003 0.000 0.212 274 G C -0.145 174.116 174.900 -1.065 0.000 0.994 274 G CA -0.180 44.566 45.100 -0.591 0.000 0.644 274 G HN 0.269 nan 8.290 nan 0.000 0.508 275 F N 0.223 120.160 119.950 -0.023 0.000 2.573 275 F HA 0.550 5.076 4.527 -0.002 0.000 0.316 275 F C 0.933 176.691 175.800 -0.070 0.000 1.148 275 F CA -0.809 57.180 58.000 -0.020 0.000 0.940 275 F CB 1.677 40.700 39.000 0.038 0.000 1.214 275 F HN -0.042 nan 8.300 nan 0.000 0.448 276 Q N 1.723 121.549 119.800 0.043 0.000 2.061 276 Q HA 0.150 4.488 4.340 -0.003 0.000 0.195 276 Q C 1.502 177.463 176.000 -0.066 0.000 0.967 276 Q CA 1.045 56.818 55.803 -0.049 0.000 0.829 276 Q CB 0.171 28.867 28.738 -0.071 0.000 0.900 276 Q HN 0.933 nan 8.270 nan 0.000 0.450 277 G N 0.451 109.163 108.800 -0.147 0.000 2.975 277 G HA2 0.176 4.134 3.960 -0.003 0.000 0.159 277 G HA3 0.176 4.134 3.960 -0.003 0.000 0.159 277 G C -0.060 174.489 174.900 -0.585 0.000 1.525 277 G CA 0.114 44.835 45.100 -0.632 0.000 1.075 277 G HN 0.305 nan 8.290 nan 0.000 0.574 278 T N -1.733 112.580 114.554 -0.401 0.000 2.802 278 T HA 0.548 4.896 4.350 -0.003 0.000 0.305 278 T C 0.156 174.801 174.700 -0.092 0.000 1.053 278 T CA 0.209 62.259 62.100 -0.084 0.000 1.058 278 T CB 1.238 70.184 68.868 0.130 0.000 0.988 278 T HN 1.008 nan 8.240 nan 0.000 0.539 279 A N 1.860 124.401 122.820 -0.465 0.000 2.330 279 A HA 0.788 5.106 4.320 -0.003 0.000 0.329 279 A C -2.722 174.190 177.584 -1.120 0.000 1.135 279 A CA -2.516 48.843 52.037 -1.131 0.000 0.817 279 A CB 0.384 18.514 19.000 -1.450 0.000 1.269 279 A HN 0.674 nan 8.150 nan 0.000 0.469 280 P HA 0.041 nan 4.420 nan 0.000 0.266 280 P C 1.263 178.278 177.300 -0.475 0.000 1.193 280 P CA 0.285 62.973 63.100 -0.687 0.000 0.770 280 P CB 0.376 31.847 31.700 -0.381 0.000 0.836 281 V N -0.290 119.365 119.914 -0.432 0.000 2.867 281 V HA -0.168 3.950 4.120 -0.003 0.000 0.260 281 V C 1.013 176.959 176.094 -0.246 0.000 1.099 281 V CA 2.090 64.198 62.300 -0.321 0.000 1.122 281 V CB -1.333 30.266 31.823 -0.373 0.000 0.708 281 V HN 0.511 nan 8.190 nan 0.000 0.490 282 D N 0.728 120.863 120.400 -0.442 0.000 2.358 282 D HA 0.390 5.028 4.640 -0.003 0.000 0.224 282 D C 0.732 176.942 176.300 -0.151 0.000 1.123 282 D CA 0.372 54.149 54.000 -0.371 0.000 0.833 282 D CB -0.017 40.496 40.800 -0.479 0.000 0.946 282 D HN 0.676 nan 8.370 nan 0.000 0.505 283 A N 0.084 122.831 122.820 -0.121 0.000 2.332 283 A HA 0.560 4.878 4.320 -0.003 0.000 0.258 283 A C -0.103 177.530 177.584 0.081 0.000 1.087 283 A CA -0.336 51.598 52.037 -0.173 0.000 0.802 283 A CB -0.088 18.642 19.000 -0.450 0.000 1.042 283 A HN 0.150 nan 8.150 nan 0.000 0.489 284 F N -2.595 117.365 119.950 0.016 0.000 2.183 284 F HA -0.118 4.407 4.527 -0.003 0.000 0.318 284 F C -2.423 173.320 175.800 -0.095 0.000 1.271 284 F CA 0.371 58.326 58.000 -0.074 0.000 0.912 284 F CB -1.447 37.488 39.000 -0.108 0.000 4.135 284 F HN 0.469 nan 8.300 nan 0.000 0.137 285 P HA 0.215 nan 4.420 nan 0.000 0.271 285 P C -2.359 174.760 177.300 -0.302 0.000 1.218 285 P CA -0.779 62.157 63.100 -0.274 0.000 0.780 285 P CB 0.293 31.625 31.700 -0.613 0.000 0.901 286 P HA 0.076 nan 4.420 nan 0.000 0.274 286 P C -0.422 176.720 177.300 -0.263 0.000 1.246 286 P CA -0.191 62.497 63.100 -0.686 0.000 0.795 286 P CB 0.478 31.670 31.700 -0.847 0.000 1.006 287 N N -0.226 118.356 118.700 -0.197 0.000 2.366 287 N HA 0.059 4.797 4.740 -0.003 0.000 0.277 287 N C 1.542 176.965 175.510 -0.146 0.000 1.275 287 N CA 0.118 53.114 53.050 -0.090 0.000 0.964 287 N CB -1.108 37.323 38.487 -0.094 0.000 1.167 287 N HN 0.438 nan 8.380 nan 0.000 0.568 288 G N -1.586 107.096 108.800 -0.197 0.000 2.470 288 G HA2 -0.206 3.752 3.960 -0.003 0.000 0.220 288 G HA3 -0.206 3.752 3.960 -0.003 0.000 0.220 288 G C 0.375 175.191 174.900 -0.141 0.000 1.121 288 G CA 0.657 45.631 45.100 -0.209 0.000 0.766 288 G HN 0.569 nan 8.290 nan 0.000 0.553 289 Y N -0.246 119.947 120.300 -0.179 0.000 2.457 289 Y HA 0.362 4.910 4.550 -0.003 0.000 0.263 289 Y C 2.006 177.790 175.900 -0.194 0.000 1.164 289 Y CA -0.805 57.170 58.100 -0.208 0.000 1.274 289 Y CB 0.206 38.495 38.460 -0.286 0.000 1.097 289 Y HN 0.265 nan 8.280 nan 0.000 0.523 290 G N 0.241 109.000 108.800 -0.068 0.000 2.144 290 G HA2 -0.225 3.733 3.960 -0.003 0.000 0.218 290 G HA3 -0.225 3.733 3.960 -0.003 0.000 0.218 290 G C -0.162 174.620 174.900 -0.197 0.000 0.988 290 G CA -0.213 44.811 45.100 -0.127 0.000 0.659 290 G HN 0.200 nan 8.290 nan 0.000 0.522 291 L N 0.230 121.322 121.223 -0.219 0.000 2.312 291 L HA 0.644 4.982 4.340 -0.003 0.000 0.281 291 L C 0.181 176.884 176.870 -0.278 0.000 1.070 291 L CA -1.205 53.523 54.840 -0.186 0.000 0.805 291 L CB 0.837 42.803 42.059 -0.155 0.000 1.174 291 L HN 0.083 nan 8.230 nan 0.000 0.434 292 Y N 1.800 122.038 120.300 -0.103 0.000 2.387 292 Y HA 0.256 4.804 4.550 -0.003 0.000 0.336 292 Y C 0.785 176.711 175.900 0.044 0.000 1.067 292 Y CA -0.906 57.200 58.100 0.009 0.000 1.114 292 Y CB 1.064 39.581 38.460 0.094 0.000 1.208 292 Y HN 0.594 nan 8.280 nan 0.000 0.458 293 N N 1.647 120.465 118.700 0.196 0.000 2.721 293 N HA -0.256 4.482 4.740 -0.003 0.000 0.249 293 N C 0.930 176.521 175.510 0.135 0.000 1.072 293 N CA 0.763 53.903 53.050 0.150 0.000 0.710 293 N CB -0.716 37.858 38.487 0.144 0.000 0.993 293 N HN 0.715 nan 8.380 nan 0.000 0.547 294 I N 0.286 120.913 120.570 0.094 0.000 2.163 294 I HA -0.139 4.029 4.170 -0.003 0.000 0.240 294 I C 1.248 177.500 176.117 0.226 0.000 1.081 294 I CA 1.226 62.558 61.300 0.053 0.000 1.353 294 I CB 0.016 37.892 38.000 -0.207 0.000 1.054 294 I HN 0.197 nan 8.210 nan 0.000 0.407 295 V N -0.023 120.007 119.914 0.193 0.000 2.644 295 V HA 0.786 4.905 4.120 -0.003 0.000 0.295 295 V C 0.522 176.683 176.094 0.112 0.000 1.053 295 V CA -0.327 62.097 62.300 0.207 0.000 0.987 295 V CB 0.188 32.142 31.823 0.219 0.000 1.006 295 V HN 0.845 nan 8.190 nan 0.000 0.472 296 G N 2.794 111.605 108.800 0.018 0.000 2.750 296 G HA2 -0.049 3.909 3.960 -0.003 0.000 0.228 296 G HA3 -0.049 3.909 3.960 -0.003 0.000 0.228 296 G C 0.083 174.978 174.900 -0.008 0.000 1.367 296 G CA 1.036 46.109 45.100 -0.045 0.000 0.871 296 G HN 2.230 nan 8.290 nan 0.000 0.560 297 N N -2.110 116.609 118.700 0.033 0.000 2.639 297 N HA -0.030 4.708 4.740 -0.003 0.000 0.188 297 N C 0.684 176.302 175.510 0.180 0.000 0.541 297 N CA 3.681 56.802 53.050 0.117 0.000 1.646 297 N CB -1.474 37.046 38.487 0.055 0.000 1.456 297 N HN 2.478 nan 8.380 nan 0.000 0.391 298 A N -0.963 121.941 122.820 0.139 0.000 2.324 298 A HA 0.564 4.882 4.320 -0.003 0.000 0.330 298 A C -0.543 177.112 177.584 0.118 0.000 1.165 298 A CA -0.266 51.869 52.037 0.164 0.000 0.813 298 A CB 0.134 19.237 19.000 0.171 0.000 1.197 298 A HN 0.406 nan 8.150 nan 0.000 0.484 299 W N 0.875 122.182 121.300 0.011 0.000 2.253 299 W HA 0.277 4.935 4.660 -0.003 0.000 0.348 299 W C 0.531 177.015 176.519 -0.059 0.000 1.267 299 W CA 0.909 58.211 57.345 -0.072 0.000 1.298 299 W CB 0.468 29.805 29.460 -0.205 0.000 1.181 299 W HN 0.593 nan 8.180 nan 0.000 0.585 300 E N 1.554 121.894 120.200 0.234 0.000 2.218 300 E HA 0.144 4.492 4.350 -0.003 0.000 0.263 300 E C -1.220 175.451 176.600 0.119 0.000 0.879 300 E CA -0.899 55.628 56.400 0.212 0.000 0.762 300 E CB 0.910 30.841 29.700 0.385 0.000 1.166 300 E HN 0.308 nan 8.360 nan 0.000 0.415 301 W N 2.329 123.754 121.300 0.207 0.000 2.170 301 W HA 0.084 4.742 4.660 -0.003 0.000 0.342 301 W C 1.048 177.652 176.519 0.143 0.000 1.294 301 W CA 0.121 57.565 57.345 0.165 0.000 1.246 301 W CB 0.738 30.288 29.460 0.151 0.000 1.156 301 W HN 0.408 nan 8.180 nan 0.000 0.572 302 T N -2.191 112.646 114.554 0.472 0.000 2.888 302 T HA 0.320 4.669 4.350 -0.003 0.000 0.288 302 T C 0.922 175.883 174.700 0.436 0.000 1.063 302 T CA -0.303 62.006 62.100 0.347 0.000 1.010 302 T CB 1.340 70.348 68.868 0.233 0.000 1.214 302 T HN 0.400 nan 8.240 nan 0.000 0.533 303 S N -0.706 115.183 115.700 0.315 0.000 2.489 303 S HA 0.066 4.534 4.470 -0.003 0.000 0.228 303 S C 0.095 174.832 174.600 0.227 0.000 0.995 303 S CA 0.047 58.458 58.200 0.352 0.000 0.934 303 S CB -0.711 62.598 63.200 0.181 0.000 0.771 303 S HN 0.762 nan 8.310 nan 0.000 0.522 304 D N 1.528 122.032 120.400 0.173 0.000 2.389 304 D HA 0.277 4.916 4.640 -0.003 0.000 0.247 304 D C -0.451 175.880 176.300 0.051 0.000 1.128 304 D CA -0.137 53.928 54.000 0.109 0.000 0.884 304 D CB 0.233 41.133 40.800 0.165 0.000 1.194 304 D HN 0.434 nan 8.370 nan 0.000 0.441 305 W N 1.838 123.172 121.300 0.057 0.000 2.170 305 W HA 0.071 4.729 4.660 -0.003 0.000 0.342 305 W C 0.708 177.311 176.519 0.140 0.000 1.294 305 W CA -0.913 56.456 57.345 0.041 0.000 1.246 305 W CB 0.436 29.902 29.460 0.009 0.000 1.156 305 W HN 0.289 nan 8.180 nan 0.000 0.572 306 W N 4.362 125.835 121.300 0.288 0.000 2.287 306 W HA 0.388 5.046 4.660 -0.003 0.000 0.313 306 W C -0.766 175.821 176.519 0.112 0.000 1.267 306 W CA 0.047 57.486 57.345 0.158 0.000 1.201 306 W CB 1.365 30.884 29.460 0.098 0.000 1.196 306 W HN 0.220 nan 8.180 nan 0.000 0.536 307 T N 3.914 118.207 114.554 -0.436 0.000 2.883 307 T HA 0.328 4.676 4.350 -0.003 0.000 0.301 307 T C 0.245 174.349 174.700 -0.995 0.000 1.158 307 T CA -0.390 61.376 62.100 -0.556 0.000 1.007 307 T CB 1.348 70.084 68.868 -0.221 0.000 1.186 307 T HN 0.484 nan 8.240 nan 0.000 0.499 308 V N 0.478 119.866 119.914 -0.878 0.000 3.578 308 V HA 0.508 4.627 4.120 -0.003 0.000 0.290 308 V C 0.175 175.608 176.094 -1.102 0.000 1.376 308 V CA 0.112 61.845 62.300 -0.944 0.000 1.083 308 V CB -0.577 30.869 31.823 -0.628 0.000 0.911 308 V HN 0.773 nan 8.190 nan 0.000 0.433 309 H N 2.714 121.363 119.070 -0.702 0.000 2.661 309 H HA 0.580 5.135 4.556 -0.003 0.000 0.290 309 H C -0.725 174.289 175.328 -0.524 0.000 1.082 309 H CA -0.250 55.496 56.048 -0.502 0.000 1.234 309 H CB 0.361 29.967 29.762 -0.260 0.000 1.387 309 H HN 0.525 nan 8.280 nan 0.000 0.476 310 H N 0.993 120.046 119.070 -0.027 0.000 2.524 310 H HA 0.233 4.787 4.556 -0.003 0.000 0.353 310 H C 0.414 175.725 175.328 -0.028 0.000 1.136 310 H CA -0.692 55.330 56.048 -0.044 0.000 1.193 310 H CB 1.802 31.515 29.762 -0.081 0.000 1.558 310 H HN 0.537 nan 8.280 nan 0.000 0.515 311 S N 0.262 116.016 115.700 0.089 0.000 2.693 311 S HA 0.214 4.682 4.470 -0.003 0.000 0.276 311 S C 1.213 175.824 174.600 0.019 0.000 1.192 311 S CA -0.381 57.840 58.200 0.035 0.000 0.994 311 S CB 1.207 64.414 63.200 0.013 0.000 1.012 311 S HN 0.489 nan 8.310 nan 0.000 0.550 312 V N -1.905 118.008 119.914 -0.003 0.000 3.633 312 V HA 0.199 4.317 4.120 -0.003 0.000 0.283 312 V C 0.760 176.836 176.094 -0.031 0.000 1.305 312 V CA -0.020 62.267 62.300 -0.022 0.000 1.153 312 V CB -1.757 30.053 31.823 -0.021 0.000 0.950 312 V HN 0.934 nan 8.190 nan 0.000 0.432 313 E N 1.171 121.356 120.200 -0.024 0.000 2.413 313 E HA 0.104 4.452 4.350 -0.003 0.000 0.263 313 E C -0.621 175.955 176.600 -0.040 0.000 1.015 313 E CA -0.348 56.036 56.400 -0.027 0.000 0.916 313 E CB 0.556 30.244 29.700 -0.019 0.000 0.947 313 E HN 0.660 nan 8.360 nan 0.000 0.440 314 E N 2.110 122.285 120.200 -0.042 0.000 2.384 314 E HA 0.095 4.443 4.350 -0.003 0.000 0.266 314 E C -0.165 176.408 176.600 -0.045 0.000 1.012 314 E CA 0.217 56.585 56.400 -0.054 0.000 0.901 314 E CB 0.960 30.632 29.700 -0.047 0.000 0.967 314 E HN 0.687 nan 8.360 nan 0.000 0.435 315 T N -0.086 114.435 114.554 -0.055 0.000 2.901 315 T HA 0.589 4.937 4.350 -0.003 0.000 0.293 315 T C -0.931 173.746 174.700 -0.037 0.000 1.084 315 T CA -1.026 61.050 62.100 -0.039 0.000 1.008 315 T CB 1.286 70.134 68.868 -0.033 0.000 1.170 315 T HN 0.219 nan 8.240 nan 0.000 0.509 316 L N 2.011 123.220 121.223 -0.024 0.000 2.349 316 L HA 0.553 4.891 4.340 -0.003 0.000 0.278 316 L C -0.278 176.583 176.870 -0.015 0.000 0.996 316 L CA 0.003 54.830 54.840 -0.021 0.000 0.825 316 L CB 0.800 42.850 42.059 -0.016 0.000 1.243 316 L HN 0.834 nan 8.230 nan 0.000 0.412 317 N N 3.452 122.140 118.700 -0.020 0.000 2.699 317 N HA -0.150 4.588 4.740 -0.003 0.000 0.256 317 N C -2.334 173.172 175.510 -0.007 0.000 0.993 317 N CA 0.808 53.843 53.050 -0.025 0.000 0.759 317 N CB -1.229 37.238 38.487 -0.034 0.000 0.906 317 N HN 0.548 nan 8.380 nan 0.000 0.541 318 P HA 0.070 nan 4.420 nan 0.000 0.271 318 P C 0.343 177.665 177.300 0.036 0.000 1.218 318 P CA 0.063 63.175 63.100 0.020 0.000 0.780 318 P CB 0.873 32.583 31.700 0.016 0.000 0.901 319 K N 0.996 121.425 120.400 0.049 0.000 2.374 319 K HA 0.334 4.653 4.320 -0.003 0.000 0.202 319 K C 0.964 177.622 176.600 0.097 0.000 1.040 319 K CA 0.157 56.485 56.287 0.067 0.000 1.085 319 K CB 0.327 32.866 32.500 0.065 0.000 0.873 319 K HN 0.847 nan 8.250 nan 0.000 0.539 320 G N 3.080 111.938 108.800 0.096 0.000 2.698 320 G HA2 -0.187 3.772 3.960 -0.003 0.000 0.225 320 G HA3 -0.187 3.772 3.960 -0.003 0.000 0.225 320 G C -2.771 172.213 174.900 0.141 0.000 1.345 320 G CA -1.086 44.089 45.100 0.124 0.000 0.871 320 G HN 0.011 nan 8.290 nan 0.000 0.540 321 P HA 0.288 nan 4.420 nan 0.000 0.272 321 P C -1.732 175.689 177.300 0.201 0.000 1.223 321 P CA -1.004 62.177 63.100 0.135 0.000 0.784 321 P CB 0.745 32.499 31.700 0.091 0.000 0.923 322 P HA -0.054 nan 4.420 nan 0.000 0.226 322 P C 0.275 177.629 177.300 0.089 0.000 1.153 322 P CA 0.929 64.115 63.100 0.145 0.000 0.777 322 P CB 0.279 32.019 31.700 0.066 0.000 0.794 323 S N -2.184 113.419 115.700 -0.161 0.000 2.651 323 S HA 0.817 5.286 4.470 -0.003 0.000 0.279 323 S C -0.274 173.750 174.600 -0.960 0.000 1.148 323 S CA -0.150 57.652 58.200 -0.663 0.000 0.837 323 S CB 2.234 65.200 63.200 -0.389 0.000 1.138 323 S HN 0.324 nan 8.310 nan 0.000 0.478 324 G N 0.208 108.108 108.800 -1.501 0.000 2.321 324 G HA2 0.423 4.381 3.960 -0.003 0.000 0.296 324 G HA3 0.423 4.381 3.960 -0.003 0.000 0.296 324 G C -0.703 173.567 174.900 -1.050 0.000 1.287 324 G CA -0.208 44.332 45.100 -0.933 0.000 0.846 324 G HN 0.946 nan 8.290 nan 0.000 0.508 325 K N -1.384 118.818 120.400 -0.331 0.000 2.464 325 K HA 0.333 4.651 4.320 -0.003 0.000 0.206 325 K C -0.707 176.014 176.600 0.201 0.000 1.186 325 K CA -0.056 56.173 56.287 -0.096 0.000 0.990 325 K CB 1.060 33.515 32.500 -0.075 0.000 1.003 325 K HN 0.303 nan 8.250 nan 0.000 0.562 326 D N 1.289 121.858 120.400 0.282 0.000 2.457 326 D HA 0.324 4.962 4.640 -0.003 0.000 0.240 326 D C -0.554 175.932 176.300 0.311 0.000 1.041 326 D CA -0.579 53.546 54.000 0.208 0.000 0.861 326 D CB 1.910 42.700 40.800 -0.016 0.000 1.394 326 D HN -0.059 nan 8.370 nan 0.000 0.473 327 R N 0.295 120.851 120.500 0.093 0.000 2.573 327 R HA 0.496 4.834 4.340 -0.003 0.000 0.272 327 R C -0.402 176.058 176.300 0.268 0.000 1.009 327 R CA -0.874 55.234 56.100 0.014 0.000 1.059 327 R CB 1.381 31.373 30.300 -0.513 0.000 1.112 327 R HN 0.197 nan 8.270 nan 0.000 0.517 328 V N 3.105 123.207 119.914 0.313 0.000 2.583 328 V HA 0.181 4.299 4.120 -0.003 0.000 0.287 328 V C 0.555 176.782 176.094 0.221 0.000 1.051 328 V CA -0.186 62.308 62.300 0.324 0.000 1.010 328 V CB 0.801 32.823 31.823 0.332 0.000 0.988 328 V HN 0.664 nan 8.190 nan 0.000 0.478 329 K N 4.359 124.763 120.400 0.006 0.000 2.328 329 K HA 0.796 5.114 4.320 -0.003 0.000 0.246 329 K C -1.215 175.381 176.600 -0.007 0.000 0.955 329 K CA -1.206 55.010 56.287 -0.119 0.000 0.817 329 K CB 2.466 34.665 32.500 -0.502 0.000 1.208 329 K HN 0.308 nan 8.250 nan 0.000 0.432 330 K N 0.088 120.444 120.400 -0.072 0.000 2.477 330 K HA 0.422 4.740 4.320 -0.003 0.000 0.255 330 K C 0.217 176.598 176.600 -0.365 0.000 0.952 330 K CA -0.347 55.702 56.287 -0.396 0.000 0.826 330 K CB 1.738 33.284 32.500 -1.590 0.000 1.331 330 K HN 0.980 nan 8.250 nan 0.000 0.437 331 G N 0.318 108.918 108.800 -0.333 0.000 2.217 331 G HA2 -0.185 3.773 3.960 -0.003 0.000 0.246 331 G HA3 -0.185 3.773 3.960 -0.003 0.000 0.246 331 G C 0.572 175.196 174.900 -0.459 0.000 0.990 331 G CA 0.445 45.489 45.100 -0.093 0.000 0.627 331 G HN 1.322 nan 8.290 nan 0.000 0.522 332 G N -1.074 106.867 108.800 -1.431 0.000 2.804 332 G HA2 0.371 4.329 3.960 -0.003 0.000 0.230 332 G HA3 0.371 4.329 3.960 -0.003 0.000 0.230 332 G C 0.247 174.473 174.900 -1.124 0.000 1.386 332 G CA 1.141 45.245 45.100 -1.659 0.000 0.875 332 G HN 2.535 nan 8.290 nan 0.000 0.557 333 S N -2.116 113.173 115.700 -0.686 0.000 2.794 333 S HA 0.673 5.141 4.470 -0.003 0.000 0.299 333 S C 0.866 175.396 174.600 -0.117 0.000 1.179 333 S CA 0.370 58.367 58.200 -0.339 0.000 0.838 333 S CB 0.893 63.913 63.200 -0.299 0.000 1.206 333 S HN 2.163 nan 8.310 nan 0.000 0.523 334 Y N -0.130 120.196 120.300 0.043 0.000 2.465 334 Y HA 0.091 4.639 4.550 -0.003 0.000 0.289 334 Y C 1.768 177.820 175.900 0.253 0.000 1.150 334 Y CA 1.010 59.179 58.100 0.116 0.000 1.293 334 Y CB -0.579 37.969 38.460 0.146 0.000 0.977 334 Y HN 0.361 nan 8.280 nan 0.000 0.556 335 M N -0.094 119.428 119.600 -0.129 0.000 2.506 335 M HA 0.037 4.515 4.480 -0.003 0.000 0.260 335 M C 0.654 176.941 176.300 -0.022 0.000 1.104 335 M CA 0.024 55.325 55.300 0.000 0.000 1.112 335 M CB -0.670 31.742 32.600 -0.314 0.000 1.401 335 M HN 0.401 nan 8.290 nan 0.000 0.473 336 c N 2.282 120.870 118.600 -0.020 0.000 2.593 336 c HA 0.264 4.832 4.570 -0.003 0.000 0.409 336 c C 0.274 174.414 174.090 0.083 0.000 1.304 336 c CA -0.065 56.209 56.329 -0.092 0.000 2.007 336 c CB -0.468 42.053 42.510 0.019 0.000 2.614 336 c HN 0.461 nan 8.230 nan 0.000 0.585 337 H N 3.538 122.524 119.070 -0.140 0.000 2.930 337 H HA 0.300 4.854 4.556 -0.003 0.000 0.371 337 H C 0.611 175.955 175.328 0.027 0.000 1.169 337 H CA -0.601 55.486 56.048 0.066 0.000 1.157 337 H CB 1.136 30.972 29.762 0.122 0.000 1.789 337 H HN 0.766 nan 8.280 nan 0.000 0.547 338 R N 1.578 121.967 120.500 -0.186 0.000 2.170 338 R HA -0.158 4.180 4.340 -0.003 0.000 0.242 338 R C 1.873 178.194 176.300 0.035 0.000 1.145 338 R CA 2.222 58.241 56.100 -0.134 0.000 0.984 338 R CB -0.373 29.763 30.300 -0.272 0.000 0.869 338 R HN 0.597 nan 8.270 nan 0.000 0.455 339 S N -1.152 114.781 115.700 0.387 0.000 2.419 339 S HA -0.176 4.292 4.470 -0.003 0.000 0.233 339 S C 1.595 176.343 174.600 0.246 0.000 1.016 339 S CA 1.063 59.451 58.200 0.314 0.000 0.974 339 S CB -0.426 62.972 63.200 0.330 0.000 0.786 339 S HN 0.706 nan 8.310 nan 0.000 0.492 340 Y N -2.636 117.681 120.300 0.027 0.000 2.590 340 Y HA 0.549 5.097 4.550 -0.003 0.000 0.263 340 Y C 1.589 177.486 175.900 -0.006 0.000 1.069 340 Y CA -0.419 57.674 58.100 -0.012 0.000 1.242 340 Y CB -0.082 38.325 38.460 -0.089 0.000 1.357 340 Y HN 0.373 nan 8.280 nan 0.000 0.556 341 c N -1.400 116.814 118.600 -0.642 0.000 2.904 341 c HA 0.247 4.815 4.570 -0.003 0.000 0.524 341 c C 0.958 174.941 174.090 -0.177 0.000 1.313 341 c CA 0.435 56.389 56.329 -0.626 0.000 2.614 341 c CB -0.897 40.824 42.510 -1.316 0.000 3.335 341 c HN 0.558 nan 8.230 nan 0.000 0.519 342 Y N 2.654 122.777 120.300 -0.295 0.000 3.220 342 Y HA -0.221 4.327 4.550 -0.003 0.000 0.214 342 Y C 0.841 176.473 175.900 -0.447 0.000 1.166 342 Y CA 1.437 59.297 58.100 -0.401 0.000 1.264 342 Y CB -1.578 36.721 38.460 -0.267 0.000 1.324 342 Y HN 0.613 nan 8.280 nan 0.000 0.586 343 R N -0.352 119.975 120.500 -0.288 0.000 2.509 343 R HA 0.128 4.466 4.340 -0.003 0.000 0.300 343 R C 0.580 176.721 176.300 -0.266 0.000 0.985 343 R CA 0.470 56.424 56.100 -0.244 0.000 1.092 343 R CB -0.038 30.240 30.300 -0.035 0.000 1.237 343 R HN 0.490 nan 8.270 nan 0.000 0.546 344 Y N -0.710 119.534 120.300 -0.094 0.000 2.596 344 Y HA 0.402 4.950 4.550 -0.003 0.000 0.316 344 Y C -0.040 175.916 175.900 0.094 0.000 1.156 344 Y CA -0.961 57.116 58.100 -0.038 0.000 1.300 344 Y CB -0.244 38.212 38.460 -0.008 0.000 1.130 344 Y HN -0.279 nan 8.280 nan 0.000 0.518 345 R N -0.820 119.603 120.500 -0.129 0.000 2.598 345 R HA 0.326 4.664 4.340 -0.003 0.000 0.279 345 R C 0.303 176.576 176.300 -0.045 0.000 0.984 345 R CA -0.455 55.557 56.100 -0.146 0.000 0.999 345 R CB 0.999 31.025 30.300 -0.457 0.000 1.114 345 R HN 0.361 nan 8.270 nan 0.000 0.493 346 c N 1.129 119.712 118.600 -0.029 0.000 2.422 346 c HA -0.109 4.459 4.570 -0.003 0.000 0.279 346 c C 2.412 176.580 174.090 0.131 0.000 1.305 346 c CA 1.300 57.705 56.329 0.127 0.000 1.757 346 c CB -0.908 41.630 42.510 0.047 0.000 1.962 346 c HN 0.936 nan 8.230 nan 0.000 0.499 347 A N 0.318 123.132 122.820 -0.011 0.000 2.119 347 A HA 0.455 4.773 4.320 -0.003 0.000 0.216 347 A C 1.360 178.931 177.584 -0.021 0.000 1.152 347 A CA 0.966 52.995 52.037 -0.015 0.000 0.708 347 A CB -0.449 18.496 19.000 -0.092 0.000 0.805 347 A HN 0.550 nan 8.150 nan 0.000 0.460 348 A N 0.616 123.404 122.820 -0.053 0.000 2.386 348 A HA 0.548 4.866 4.320 -0.003 0.000 0.246 348 A C 0.569 178.203 177.584 0.083 0.000 1.089 348 A CA 0.156 52.176 52.037 -0.029 0.000 0.790 348 A CB 0.119 19.056 19.000 -0.104 0.000 1.042 348 A HN 0.775 nan 8.150 nan 0.000 0.497 349 R N -0.252 120.353 120.500 0.175 0.000 2.604 349 R HA 0.682 5.020 4.340 -0.003 0.000 0.261 349 R C -1.321 175.194 176.300 0.358 0.000 1.080 349 R CA -0.535 55.735 56.100 0.283 0.000 0.917 349 R CB 0.970 31.435 30.300 0.275 0.000 1.252 349 R HN 0.585 nan 8.270 nan 0.000 0.456 350 S N 0.659 116.466 115.700 0.179 0.000 2.819 350 S HA 0.541 5.009 4.470 -0.003 0.000 0.299 350 S C -1.675 172.586 174.600 -0.565 0.000 1.192 350 S CA -0.796 57.218 58.200 -0.310 0.000 0.847 350 S CB 2.032 64.918 63.200 -0.524 0.000 1.224 350 S HN 0.720 nan 8.310 nan 0.000 0.537 351 Q N 0.744 120.032 119.800 -0.854 0.000 2.482 351 Q HA 0.603 4.941 4.340 -0.003 0.000 0.286 351 Q C -1.944 173.725 176.000 -0.552 0.000 1.007 351 Q CA -0.643 54.741 55.803 -0.698 0.000 0.801 351 Q CB 1.459 29.494 28.738 -1.172 0.000 1.455 351 Q HN 0.762 nan 8.270 nan 0.000 0.398 352 N N -0.408 118.132 118.700 -0.268 0.000 2.591 352 N HA 0.413 5.151 4.740 -0.003 0.000 0.263 352 N C -1.418 174.151 175.510 0.098 0.000 1.308 352 N CA -0.488 52.484 53.050 -0.129 0.000 0.837 352 N CB 2.109 40.516 38.487 -0.133 0.000 1.548 352 N HN 0.798 nan 8.380 nan 0.000 0.493 353 T N -1.261 113.332 114.554 0.066 0.000 2.932 353 T HA 0.145 4.493 4.350 -0.003 0.000 0.312 353 T C -1.767 173.011 174.700 0.130 0.000 1.071 353 T CA -0.939 61.212 62.100 0.086 0.000 1.128 353 T CB 0.828 69.731 68.868 0.058 0.000 0.984 353 T HN 0.293 nan 8.240 nan 0.000 0.549 354 P HA -0.061 nan 4.420 nan 0.000 0.225 354 P C 0.766 178.075 177.300 0.016 0.000 1.148 354 P CA 0.944 63.926 63.100 -0.195 0.000 0.779 354 P CB -0.044 31.419 31.700 -0.397 0.000 0.780 355 D N -1.660 118.825 120.400 0.142 0.000 2.328 355 D HA 0.027 4.665 4.640 -0.003 0.000 0.221 355 D C 0.258 176.749 176.300 0.318 0.000 1.072 355 D CA -0.065 54.098 54.000 0.271 0.000 0.850 355 D CB -0.561 40.453 40.800 0.356 0.000 0.922 355 D HN -0.072 nan 8.370 nan 0.000 0.516 356 S N -0.081 115.803 115.700 0.307 0.000 2.592 356 S HA 0.523 4.992 4.470 -0.003 0.000 0.271 356 S C 0.143 174.998 174.600 0.426 0.000 1.326 356 S CA -0.494 57.898 58.200 0.321 0.000 1.024 356 S CB 0.990 64.356 63.200 0.277 0.000 0.921 356 S HN 0.488 nan 8.310 nan 0.000 0.527 357 S N 0.067 115.979 115.700 0.355 0.000 2.570 357 S HA 0.907 5.376 4.470 -0.003 0.000 0.270 357 S C -0.962 173.833 174.600 0.325 0.000 1.149 357 S CA -0.766 57.657 58.200 0.371 0.000 0.837 357 S CB 1.704 65.161 63.200 0.429 0.000 1.124 357 S HN 1.145 nan 8.310 nan 0.000 0.465 358 A N 0.775 123.730 122.820 0.224 0.000 2.601 358 A HA 0.771 5.089 4.320 -0.003 0.000 0.291 358 A C 0.387 177.902 177.584 -0.115 0.000 1.075 358 A CA -0.182 51.943 52.037 0.145 0.000 0.671 358 A CB 0.618 19.524 19.000 -0.156 0.000 1.277 358 A HN 1.855 nan 8.150 nan 0.000 0.417 359 S N 0.185 115.949 115.700 0.106 0.000 2.660 359 S HA -0.035 4.433 4.470 -0.003 0.000 0.223 359 S C 0.521 175.333 174.600 0.355 0.000 0.963 359 S CA 1.092 59.331 58.200 0.067 0.000 0.932 359 S CB -0.557 62.956 63.200 0.521 0.000 0.775 359 S HN 1.098 nan 8.310 nan 0.000 0.531 360 N N 0.386 119.292 118.700 0.343 0.000 2.305 360 N HA 0.241 4.979 4.740 -0.003 0.000 0.248 360 N C -0.673 175.012 175.510 0.292 0.000 1.290 360 N CA -0.529 52.720 53.050 0.332 0.000 0.873 360 N CB 0.098 38.741 38.487 0.260 0.000 1.261 360 N HN 0.402 nan 8.380 nan 0.000 0.504 361 L N 0.144 121.469 121.223 0.169 0.000 2.404 361 L HA 0.902 5.240 4.340 -0.003 0.000 0.272 361 L C -0.056 176.888 176.870 0.125 0.000 0.980 361 L CA -0.328 54.562 54.840 0.084 0.000 0.836 361 L CB 1.511 43.484 42.059 -0.143 0.000 1.238 361 L HN 0.191 nan 8.230 nan 0.000 0.408 362 G N 3.143 112.046 108.800 0.172 0.000 3.214 362 G HA2 0.756 4.714 3.960 -0.003 0.000 0.188 362 G HA3 0.756 4.714 3.960 -0.003 0.000 0.188 362 G C -1.196 173.991 174.900 0.478 0.000 1.126 362 G CA 0.031 45.304 45.100 0.288 0.000 0.796 362 G HN 0.904 nan 8.290 nan 0.000 0.631 363 F N -1.456 118.595 119.950 0.168 0.000 2.878 363 F HA 0.756 5.281 4.527 -0.003 0.000 0.322 363 F C -0.986 174.926 175.800 0.187 0.000 1.154 363 F CA -1.391 56.745 58.000 0.226 0.000 0.896 363 F CB 1.118 40.282 39.000 0.273 0.000 1.313 363 F HN 0.812 nan 8.300 nan 0.000 0.451 364 R N 0.957 121.657 120.500 0.334 0.000 2.867 364 R HA 0.924 5.262 4.340 -0.003 0.000 0.268 364 R C -1.753 174.788 176.300 0.402 0.000 1.014 364 R CA -0.732 55.491 56.100 0.205 0.000 0.946 364 R CB 1.581 31.997 30.300 0.193 0.000 1.208 364 R HN 0.873 nan 8.270 nan 0.000 0.477 365 c N 0.315 119.112 118.600 0.329 0.000 2.407 365 c HA 0.974 5.542 4.570 -0.003 0.000 0.366 365 c C 0.195 174.450 174.090 0.275 0.000 1.213 365 c CA -0.121 56.406 56.329 0.330 0.000 2.011 365 c CB 1.316 44.026 42.510 0.333 0.000 2.306 365 c HN 0.943 nan 8.230 nan 0.000 0.527 366 A N 0.256 123.233 122.820 0.262 0.000 2.530 366 A HA 1.025 5.343 4.320 -0.003 0.000 0.288 366 A C -1.092 176.644 177.584 0.253 0.000 1.172 366 A CA -0.157 52.067 52.037 0.310 0.000 0.733 366 A CB 1.285 20.527 19.000 0.403 0.000 1.320 366 A HN 1.866 nan 8.150 nan 0.000 0.419 367 A N -0.402 122.613 122.820 0.324 0.000 2.589 367 A HA 0.603 4.921 4.320 -0.003 0.000 0.296 367 A C -0.566 177.215 177.584 0.328 0.000 1.062 367 A CA -0.328 51.852 52.037 0.239 0.000 0.686 367 A CB 0.739 19.827 19.000 0.146 0.000 1.282 367 A HN 0.562 nan 8.150 nan 0.000 0.404 368 D N 0.350 120.882 120.400 0.221 0.000 2.149 368 D HA 0.048 4.686 4.640 -0.003 0.000 0.201 368 D C 0.721 177.197 176.300 0.293 0.000 0.972 368 D CA 1.500 55.637 54.000 0.227 0.000 0.835 368 D CB 0.187 41.062 40.800 0.124 0.000 0.966 368 D HN 0.532 nan 8.370 nan 0.000 0.476 369 R N -0.903 119.728 120.500 0.219 0.000 2.855 369 R HA 0.490 4.828 4.340 -0.003 0.000 0.266 369 R C -0.766 175.467 176.300 -0.112 0.000 1.034 369 R CA -0.891 55.298 56.100 0.148 0.000 0.944 369 R CB 1.733 32.079 30.300 0.077 0.000 1.219 369 R HN -0.115 nan 8.270 nan 0.000 0.474 370 L N 3.393 124.391 121.223 -0.375 0.000 2.455 370 L HA 0.209 4.548 4.340 -0.003 0.000 0.272 370 L C -1.556 175.187 176.870 -0.212 0.000 1.174 370 L CA -1.090 53.485 54.840 -0.441 0.000 0.869 370 L CB 0.028 41.808 42.059 -0.465 0.000 1.130 370 L HN 0.426 nan 8.230 nan 0.000 0.474 371 P HA 0.340 nan 4.420 nan 0.000 0.297 371 P C -0.560 176.659 177.300 -0.135 0.000 1.307 371 P CA -0.561 62.456 63.100 -0.138 0.000 0.773 371 P CB 0.762 32.381 31.700 -0.135 0.000 1.265 372 T N 0.000 114.475 114.554 -0.132 0.000 3.816 372 T HA 0.000 4.348 4.350 -0.003 0.000 0.228 372 T CA 0.000 62.028 62.100 -0.120 0.000 1.349 372 T CB 0.000 68.802 68.868 -0.111 0.000 0.612 372 T HN 0.000 nan 8.240 nan 0.000 0.658