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 2hkr_1_B DATA FIRST_RESID 74 DATA SEQUENCE EVLTGGHSVS APQENRIYVM DSVFMHLTES RVHVYDYTNG KFLGMVPTAF DATA SEQUENCE NGHVQVSNDG KKIYTMTTYH ERITRGKRSD VVEVWDADKL TFEKEISLPP DATA SEQUENCE KRVQGLNYDG LFRQTTDGKF IVLQNASPAT SIGIVDVAKG DYVEDVTAAA DATA SEQUENCE GcWSVIPQPN RPRSFMTIcG DGGLLTINLG EDGKVASQSR SKQMFSVKDD DATA SEQUENCE PIFIAPALDK DKAHFVSYYG NVYSADFSGD EVKVDGPWSL LNDEDKAKNW DATA SEQUENCE VPGGYNLVGL HRASGRMYVF MHPDGKEGTH KFPAAEIWVM DTKTKQRVAR DATA SEQUENCE IPGRDALSMT IDQQRNLMLT LDGGNVNVYD ISQPEPKLLR TIEGAAEASL DATA SEQUENCE QVQFHPVGGT 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 74 E HA 0.000 nan 4.350 nan 0.000 0.291 74 E C 0.000 176.609 176.600 0.015 0.000 1.382 74 E CA 0.000 56.406 56.400 0.010 0.000 0.976 74 E CB 0.000 29.705 29.700 0.008 0.000 0.812 75 V N 1.992 121.918 119.914 0.021 0.000 2.623 75 V HA 0.294 4.416 4.120 0.004 0.000 0.304 75 V C -0.860 175.257 176.094 0.038 0.000 1.054 75 V CA -0.799 61.516 62.300 0.026 0.000 0.882 75 V CB 1.698 33.537 31.823 0.027 0.000 1.002 75 V HN 0.568 nan 8.190 nan 0.000 0.424 76 L N 5.705 126.951 121.223 0.038 0.000 2.410 76 L HA 0.629 4.972 4.340 0.004 0.000 0.273 76 L C 0.499 177.412 176.870 0.072 0.000 1.144 76 L CA 1.020 55.891 54.840 0.053 0.000 0.863 76 L CB 0.962 43.046 42.059 0.042 0.000 1.140 76 L HN 0.960 nan 8.230 nan 0.000 0.463 77 T N 1.886 116.515 114.554 0.125 0.000 2.907 77 T HA 0.893 5.245 4.350 0.004 0.000 0.292 77 T C 0.058 174.866 174.700 0.179 0.000 1.043 77 T CA -0.260 61.923 62.100 0.139 0.000 1.003 77 T CB 1.596 70.575 68.868 0.185 0.000 1.084 77 T HN 0.768 nan 8.240 nan 0.000 0.483 78 G N -0.900 107.916 108.800 0.027 0.000 2.971 78 G HA2 0.608 4.570 3.960 0.004 0.000 0.235 78 G HA3 0.608 4.570 3.960 0.004 0.000 0.235 78 G C 0.837 175.548 174.900 -0.314 0.000 1.351 78 G CA -0.555 44.535 45.100 -0.016 0.000 1.039 78 G HN 1.983 nan 8.290 nan 0.000 0.563 79 G N -1.646 107.041 108.800 -0.187 0.000 2.143 79 G HA2 -0.216 3.747 3.960 0.004 0.000 0.249 79 G HA3 -0.216 3.747 3.960 0.004 0.000 0.249 79 G C 0.333 175.087 174.900 -0.243 0.000 0.981 79 G CA 0.487 45.463 45.100 -0.207 0.000 0.665 79 G HN 0.786 nan 8.290 nan 0.000 0.528 80 H N 0.492 119.581 119.070 0.031 0.000 2.505 80 H HA 0.577 5.135 4.556 0.004 0.000 0.351 80 H C 0.486 175.832 175.328 0.029 0.000 1.151 80 H CA 0.419 56.482 56.048 0.025 0.000 1.339 80 H CB 1.429 31.203 29.762 0.020 0.000 1.483 80 H HN 0.210 nan 8.280 nan 0.000 0.558 81 S N 0.561 116.354 115.700 0.155 0.000 2.672 81 S HA 0.166 4.638 4.470 0.004 0.000 0.276 81 S C 0.299 174.942 174.600 0.071 0.000 1.207 81 S CA -0.894 57.362 58.200 0.093 0.000 1.002 81 S CB 1.358 64.596 63.200 0.063 0.000 0.998 81 S HN 0.298 nan 8.310 nan 0.000 0.542 82 V N 3.048 122.987 119.914 0.042 0.000 2.720 82 V HA -0.035 4.088 4.120 0.004 0.000 0.307 82 V C 1.649 177.734 176.094 -0.015 0.000 1.071 82 V CA 0.774 63.074 62.300 0.001 0.000 1.199 82 V CB 0.765 32.580 31.823 -0.013 0.000 0.900 82 V HN 1.138 nan 8.190 nan 0.000 0.494 83 S N 3.363 119.042 115.700 -0.035 0.000 2.436 83 S HA 0.138 4.611 4.470 0.004 0.000 0.228 83 S C 0.835 175.409 174.600 -0.044 0.000 1.014 83 S CA 0.432 58.610 58.200 -0.037 0.000 0.950 83 S CB 0.034 63.206 63.200 -0.047 0.000 0.784 83 S HN 1.091 nan 8.310 nan 0.000 0.504 84 A N 2.986 125.771 122.820 -0.059 0.000 2.312 84 A HA 0.749 5.072 4.320 0.004 0.000 0.328 84 A C -2.483 175.060 177.584 -0.068 0.000 1.158 84 A CA -2.219 49.778 52.037 -0.067 0.000 0.821 84 A CB 0.513 19.462 19.000 -0.084 0.000 1.170 84 A HN 0.335 nan 8.150 nan 0.000 0.490 85 P HA 0.106 nan 4.420 nan 0.000 0.274 85 P C 0.168 177.408 177.300 -0.100 0.000 1.246 85 P CA -0.075 62.984 63.100 -0.068 0.000 0.795 85 P CB 0.634 32.305 31.700 -0.047 0.000 1.006 86 Q N 0.495 120.200 119.800 -0.157 0.000 2.135 86 Q HA -0.200 4.143 4.340 0.004 0.000 0.204 86 Q C 1.798 177.715 176.000 -0.137 0.000 0.981 86 Q CA 1.616 57.214 55.803 -0.342 0.000 0.856 86 Q CB -0.170 28.241 28.738 -0.545 0.000 0.902 86 Q HN 0.614 nan 8.270 nan 0.000 0.425 87 E N 0.340 120.531 120.200 -0.016 0.000 2.472 87 E HA -0.160 4.192 4.350 0.004 0.000 0.200 87 E C 0.593 177.308 176.600 0.192 0.000 1.046 87 E CA 0.836 57.302 56.400 0.110 0.000 0.871 87 E CB -0.109 29.640 29.700 0.081 0.000 0.806 87 E HN 0.293 nan 8.360 nan 0.000 0.533 88 N N 0.535 119.276 118.700 0.068 0.000 2.299 88 N HA 0.072 4.815 4.740 0.004 0.000 0.187 88 N C -0.095 175.476 175.510 0.102 0.000 1.099 88 N CA 0.087 53.115 53.050 -0.036 0.000 0.867 88 N CB 0.357 38.753 38.487 -0.151 0.000 0.974 88 N HN 0.141 nan 8.380 nan 0.000 0.477 89 R N 0.700 121.291 120.500 0.153 0.000 2.428 89 R HA 0.542 4.884 4.340 0.004 0.000 0.294 89 R C 0.079 176.416 176.300 0.062 0.000 1.000 89 R CA -0.496 55.622 56.100 0.030 0.000 0.960 89 R CB 1.527 31.775 30.300 -0.086 0.000 1.076 89 R HN 0.110 nan 8.270 nan 0.000 0.475 90 I N -1.719 118.741 120.570 -0.184 0.000 2.934 90 I HA 0.503 4.675 4.170 0.004 0.000 0.306 90 I C -1.385 174.412 176.117 -0.533 0.000 1.110 90 I CA -1.311 59.829 61.300 -0.267 0.000 1.019 90 I CB 2.059 39.913 38.000 -0.244 0.000 1.227 90 I HN 0.446 nan 8.210 nan 0.000 0.434 91 Y N 3.157 123.465 120.300 0.013 0.000 2.338 91 Y HA 0.580 5.132 4.550 0.004 0.000 0.328 91 Y C -0.473 175.432 175.900 0.008 0.000 0.965 91 Y CA -0.934 57.180 58.100 0.023 0.000 1.208 91 Y CB 2.111 40.573 38.460 0.002 0.000 1.132 91 Y HN 0.273 nan 8.280 nan 0.000 0.469 92 V N 5.252 125.252 119.914 0.143 0.000 2.333 92 V HA 0.219 4.342 4.120 0.004 0.000 0.274 92 V C -0.032 176.079 176.094 0.028 0.000 1.028 92 V CA -0.715 61.636 62.300 0.085 0.000 0.851 92 V CB 1.083 32.986 31.823 0.134 0.000 1.000 92 V HN 0.697 nan 8.190 nan 0.000 0.456 93 M N 4.909 124.494 119.600 -0.024 0.000 2.201 93 M HA 0.325 4.807 4.480 0.004 0.000 0.345 93 M C -0.353 175.861 176.300 -0.143 0.000 1.352 93 M CA -0.207 55.039 55.300 -0.090 0.000 1.218 93 M CB 0.026 32.567 32.600 -0.098 0.000 1.512 93 M HN 0.570 nan 8.290 nan 0.000 0.447 94 D N 2.381 122.658 120.400 -0.206 0.000 2.380 94 D HA 0.251 4.894 4.640 0.004 0.000 0.230 94 D C 0.263 176.465 176.300 -0.164 0.000 1.154 94 D CA 0.141 54.020 54.000 -0.200 0.000 0.859 94 D CB 0.963 41.569 40.800 -0.324 0.000 1.045 94 D HN 0.693 nan 8.370 nan 0.000 0.495 95 S N 1.655 117.275 115.700 -0.134 0.000 2.423 95 S HA -0.088 4.384 4.470 0.004 0.000 0.231 95 S C 0.957 175.520 174.600 -0.061 0.000 1.014 95 S CA 0.207 58.339 58.200 -0.113 0.000 0.965 95 S CB -0.110 63.037 63.200 -0.088 0.000 0.785 95 S HN 0.611 nan 8.310 nan 0.000 0.495 96 V N 1.912 121.811 119.914 -0.025 0.000 5.830 96 V HA -0.246 3.877 4.120 0.004 0.000 0.274 96 V C 0.847 176.957 176.094 0.026 0.000 0.632 96 V CA 0.689 63.001 62.300 0.021 0.000 0.594 96 V CB -2.492 29.352 31.823 0.034 0.000 0.249 96 V HN 0.520 nan 8.190 nan 0.000 0.697 97 F N 0.809 120.694 119.950 -0.108 0.000 2.154 97 F HA -0.206 4.315 4.527 -0.009 0.000 0.301 97 F C 2.106 177.825 175.800 -0.135 0.000 1.087 97 F CA 2.506 60.434 58.000 -0.120 0.000 1.274 97 F CB 0.052 38.982 39.000 -0.118 0.000 1.009 97 F HN 0.344 nan 8.300 nan 0.000 0.485 98 M N -1.024 118.509 119.600 -0.111 0.000 2.358 98 M HA -0.154 4.328 4.480 0.004 0.000 0.264 98 M C 0.183 176.002 176.300 -0.802 0.000 1.064 98 M CA 1.535 56.607 55.300 -0.381 0.000 1.093 98 M CB -0.957 31.461 32.600 -0.303 0.000 1.401 98 M HN 0.135 nan 8.290 nan 0.000 0.440 99 H N -0.545 118.483 119.070 -0.070 0.000 2.511 99 H HA 0.186 4.746 4.556 0.007 0.000 0.228 99 H C 0.698 175.994 175.328 -0.054 0.000 1.424 99 H CA -0.420 55.598 56.048 -0.051 0.000 1.321 99 H CB 0.256 30.008 29.762 -0.016 0.000 1.720 99 H HN 0.096 nan 8.280 nan 0.000 0.512 100 L N 1.988 123.170 121.223 -0.070 0.000 2.353 100 L HA -0.093 4.250 4.340 0.004 0.000 0.220 100 L C 2.264 179.129 176.870 -0.007 0.000 1.133 100 L CA 1.824 56.587 54.840 -0.127 0.000 0.798 100 L CB -0.369 41.504 42.059 -0.310 0.000 0.922 100 L HN 0.429 nan 8.230 nan 0.000 0.445 101 T N -4.149 110.508 114.554 0.172 0.000 3.113 101 T HA -0.098 4.255 4.350 0.004 0.000 0.263 101 T C 1.222 175.988 174.700 0.110 0.000 1.143 101 T CA 0.823 63.057 62.100 0.223 0.000 1.090 101 T CB -0.290 68.696 68.868 0.196 0.000 0.922 101 T HN 0.502 nan 8.240 nan 0.000 0.521 102 E N 1.890 122.134 120.200 0.073 0.000 3.167 102 E HA 0.229 4.581 4.350 0.004 0.000 0.210 102 E C -0.098 176.511 176.600 0.015 0.000 1.004 102 E CA -0.378 56.053 56.400 0.051 0.000 1.256 102 E CB 0.461 30.198 29.700 0.061 0.000 1.193 102 E HN 0.629 nan 8.360 nan 0.000 0.448 103 S N 1.243 116.924 115.700 -0.032 0.000 2.576 103 S HA 0.264 4.737 4.470 0.004 0.000 0.272 103 S C 0.211 174.760 174.600 -0.084 0.000 1.352 103 S CA -0.456 57.695 58.200 -0.082 0.000 1.021 103 S CB 1.102 64.220 63.200 -0.137 0.000 0.887 103 S HN 0.398 nan 8.310 nan 0.000 0.542 104 R N -0.367 120.051 120.500 -0.137 0.000 2.712 104 R HA 0.467 4.810 4.340 0.004 0.000 0.272 104 R C -2.231 173.941 176.300 -0.213 0.000 1.032 104 R CA -0.894 55.121 56.100 -0.142 0.000 0.874 104 R CB 0.433 30.695 30.300 -0.063 0.000 1.256 104 R HN 0.492 nan 8.270 nan 0.000 0.468 105 V N 2.541 122.368 119.914 -0.145 0.000 2.407 105 V HA 0.339 4.462 4.120 0.004 0.000 0.278 105 V C -0.284 175.831 176.094 0.035 0.000 1.037 105 V CA -0.651 61.603 62.300 -0.076 0.000 0.900 105 V CB 0.858 32.664 31.823 -0.028 0.000 0.983 105 V HN 0.557 nan 8.190 nan 0.000 0.459 106 H N 3.159 122.284 119.070 0.091 0.000 2.517 106 H HA 0.493 5.052 4.556 0.006 0.000 0.317 106 H C -0.370 174.924 175.328 -0.056 0.000 1.080 106 H CA -0.675 55.418 56.048 0.075 0.000 1.301 106 H CB 1.762 31.728 29.762 0.340 0.000 1.425 106 H HN 0.401 nan 8.280 nan 0.000 0.471 107 V N 5.583 125.343 119.914 -0.257 0.000 2.383 107 V HA 0.220 4.343 4.120 0.004 0.000 0.275 107 V C -0.433 175.334 176.094 -0.544 0.000 1.036 107 V CA -0.531 61.542 62.300 -0.379 0.000 0.889 107 V CB 0.088 31.702 31.823 -0.349 0.000 0.985 107 V HN 0.603 nan 8.190 nan 0.000 0.459 108 Y N 1.429 121.551 120.300 -0.297 0.000 2.562 108 Y HA 0.446 4.999 4.550 0.004 0.000 0.343 108 Y C 0.142 175.951 175.900 -0.153 0.000 1.025 108 Y CA -0.930 57.062 58.100 -0.180 0.000 1.082 108 Y CB 1.787 40.202 38.460 -0.074 0.000 1.264 108 Y HN 0.551 nan 8.280 nan 0.000 0.478 109 D N 1.395 121.836 120.400 0.069 0.000 2.347 109 D HA 0.014 4.656 4.640 0.004 0.000 0.235 109 D C 0.301 176.614 176.300 0.023 0.000 1.149 109 D CA -0.246 53.746 54.000 -0.012 0.000 0.850 109 D CB 0.628 41.390 40.800 -0.064 0.000 1.061 109 D HN 0.617 nan 8.370 nan 0.000 0.487 110 Y N 1.838 122.154 120.300 0.027 0.000 2.509 110 Y HA -0.058 4.494 4.550 0.005 0.000 0.293 110 Y C 1.951 177.867 175.900 0.028 0.000 1.133 110 Y CA 1.230 59.338 58.100 0.013 0.000 1.283 110 Y CB -0.681 37.786 38.460 0.012 0.000 1.001 110 Y HN 0.289 nan 8.280 nan 0.000 0.555 111 T N -1.575 112.679 114.554 -0.500 0.000 3.023 111 T HA -0.066 4.287 4.350 0.004 0.000 0.266 111 T C 1.019 175.646 174.700 -0.121 0.000 1.093 111 T CA 1.084 62.976 62.100 -0.347 0.000 1.129 111 T CB -0.447 68.179 68.868 -0.404 0.000 0.899 111 T HN 0.622 nan 8.240 nan 0.000 0.491 112 N N -0.421 118.231 118.700 -0.080 0.000 2.036 112 N HA 0.244 4.986 4.740 0.004 0.000 0.228 112 N C 1.299 176.818 175.510 0.016 0.000 1.368 112 N CA 0.352 53.385 53.050 -0.028 0.000 0.846 112 N CB -0.012 38.454 38.487 -0.035 0.000 1.145 112 N HN 0.519 nan 8.380 nan 0.000 0.502 113 G N 0.816 109.645 108.800 0.049 0.000 2.162 113 G HA2 -0.365 3.598 3.960 0.004 0.000 0.260 113 G HA3 -0.365 3.598 3.960 0.004 0.000 0.260 113 G C -0.167 174.883 174.900 0.250 0.000 0.976 113 G CA 0.503 45.670 45.100 0.111 0.000 0.655 113 G HN 0.678 nan 8.290 nan 0.000 0.533 114 K N -0.040 120.461 120.400 0.168 0.000 2.350 114 K HA 0.474 4.797 4.320 0.004 0.000 0.279 114 K C -0.030 176.616 176.600 0.077 0.000 1.027 114 K CA -0.857 55.505 56.287 0.126 0.000 0.969 114 K CB 0.142 32.659 32.500 0.027 0.000 0.954 114 K HN 0.085 nan 8.250 nan 0.000 0.474 115 F N 5.787 125.604 119.950 -0.222 0.000 2.467 115 F HA 0.127 4.656 4.527 0.003 0.000 0.362 115 F C 0.311 175.900 175.800 -0.353 0.000 1.090 115 F CA -0.044 57.583 58.000 -0.621 0.000 1.202 115 F CB 0.477 39.150 39.000 -0.545 0.000 1.113 115 F HN 0.528 nan 8.300 nan 0.000 0.541 116 L N 4.976 125.712 121.223 -0.811 0.000 2.575 116 L HA 0.489 4.831 4.340 0.004 0.000 0.228 116 L C 0.956 177.529 176.870 -0.495 0.000 1.075 116 L CA 0.370 54.926 54.840 -0.473 0.000 0.867 116 L CB -0.116 41.740 42.059 -0.339 0.000 1.097 116 L HN 0.857 nan 8.230 nan 0.000 0.485 117 G N 0.511 108.745 108.800 -0.944 0.000 2.343 117 G HA2 0.383 4.345 3.960 0.004 0.000 0.289 117 G HA3 0.383 4.345 3.960 0.004 0.000 0.289 117 G C -1.567 173.030 174.900 -0.507 0.000 1.295 117 G CA -0.335 44.462 45.100 -0.504 0.000 0.869 117 G HN -0.041 nan 8.290 nan 0.000 0.522 118 M N -1.788 117.747 119.600 -0.107 0.000 2.603 118 M HA 0.785 5.268 4.480 0.004 0.000 0.275 118 M C -1.752 174.539 176.300 -0.016 0.000 1.226 118 M CA -1.097 54.218 55.300 0.026 0.000 0.870 118 M CB 2.185 34.951 32.600 0.277 0.000 1.716 118 M HN 0.681 nan 8.290 nan 0.000 0.482 119 V N 1.969 121.815 119.914 -0.113 0.000 2.483 119 V HA 0.586 4.709 4.120 0.004 0.000 0.297 119 V C -2.350 173.570 176.094 -0.290 0.000 1.027 119 V CA -1.350 60.709 62.300 -0.401 0.000 0.855 119 V CB 1.937 33.334 31.823 -0.710 0.000 0.995 119 V HN 0.717 nan 8.190 nan 0.000 0.424 120 P HA 0.232 nan 4.420 nan 0.000 0.276 120 P C 0.202 177.472 177.300 -0.051 0.000 1.230 120 P CA 0.042 63.120 63.100 -0.036 0.000 0.776 120 P CB 1.050 32.810 31.700 0.102 0.000 0.888 121 T N -0.848 113.678 114.554 -0.046 0.000 3.393 121 T HA 0.541 4.893 4.350 0.004 0.000 0.298 121 T C 0.711 175.358 174.700 -0.088 0.000 1.004 121 T CA 0.277 62.340 62.100 -0.062 0.000 0.956 121 T CB -0.465 68.341 68.868 -0.103 0.000 1.182 121 T HN 0.597 nan 8.240 nan 0.000 0.497 122 A N 1.881 124.671 122.820 -0.050 0.000 5.584 122 A HA -0.168 4.154 4.320 0.004 0.000 0.303 122 A C -0.028 177.543 177.584 -0.021 0.000 1.923 122 A CA 0.813 52.807 52.037 -0.071 0.000 0.717 122 A CB -1.743 17.040 19.000 -0.362 0.000 1.281 122 A HN 1.139 nan 8.150 nan 0.000 0.379 123 F N 3.241 123.098 119.950 -0.155 0.000 2.444 123 F HA 0.455 4.976 4.527 -0.010 0.000 0.360 123 F C 1.262 177.028 175.800 -0.057 0.000 1.106 123 F CA 0.504 58.456 58.000 -0.079 0.000 1.170 123 F CB -0.211 38.762 39.000 -0.044 0.000 1.113 123 F HN 0.840 nan 8.300 nan 0.000 0.521 124 N N 4.196 122.518 118.700 -0.629 0.000 2.696 124 N HA -0.171 4.572 4.740 0.004 0.000 0.256 124 N C 0.084 175.500 175.510 -0.157 0.000 1.031 124 N CA 0.224 52.986 53.050 -0.480 0.000 0.730 124 N CB -0.747 37.332 38.487 -0.680 0.000 0.894 124 N HN 0.971 nan 8.380 nan 0.000 0.544 125 G N 1.086 109.800 108.800 -0.144 0.000 2.491 125 G HA2 0.165 4.128 3.960 0.004 0.000 0.242 125 G HA3 0.165 4.128 3.960 0.004 0.000 0.242 125 G C -0.390 174.465 174.900 -0.076 0.000 1.266 125 G CA -0.088 44.964 45.100 -0.080 0.000 0.844 125 G HN 0.601 nan 8.290 nan 0.000 0.571 126 H N -0.788 118.160 119.070 -0.203 0.000 2.670 126 H HA 0.643 5.199 4.556 0.000 0.000 0.361 126 H C -0.883 174.413 175.328 -0.053 0.000 1.169 126 H CA -0.665 55.291 56.048 -0.153 0.000 1.198 126 H CB 2.600 32.200 29.762 -0.271 0.000 1.700 126 H HN 0.413 nan 8.280 nan 0.000 0.542 127 V N 1.764 121.839 119.914 0.268 0.000 3.012 127 V HA 0.318 4.441 4.120 0.004 0.000 0.307 127 V C -1.573 174.710 176.094 0.314 0.000 1.166 127 V CA -0.416 62.060 62.300 0.294 0.000 0.974 127 V CB 2.425 34.282 31.823 0.057 0.000 1.040 127 V HN 0.995 nan 8.190 nan 0.000 0.428 128 Q N 3.637 123.549 119.800 0.186 0.000 2.534 128 Q HA 0.790 5.132 4.340 0.004 0.000 0.290 128 Q C -2.144 173.723 176.000 -0.221 0.000 0.991 128 Q CA -0.931 54.844 55.803 -0.046 0.000 0.783 128 Q CB 2.403 31.065 28.738 -0.127 0.000 1.470 128 Q HN 0.493 nan 8.270 nan 0.000 0.406 129 V N 1.634 121.354 119.914 -0.324 0.000 2.547 129 V HA 0.411 4.533 4.120 0.004 0.000 0.299 129 V C 0.218 176.041 176.094 -0.452 0.000 1.040 129 V CA -0.511 61.494 62.300 -0.491 0.000 0.913 129 V CB 1.503 32.978 31.823 -0.581 0.000 0.992 129 V HN 0.915 nan 8.190 nan 0.000 0.449 130 S N 3.150 118.460 115.700 -0.649 0.000 2.558 130 S HA 0.030 4.502 4.470 0.004 0.000 0.288 130 S C 0.965 175.441 174.600 -0.208 0.000 1.318 130 S CA -0.239 57.687 58.200 -0.458 0.000 1.056 130 S CB 0.227 63.136 63.200 -0.485 0.000 0.853 130 S HN 0.695 nan 8.310 nan 0.000 0.505 131 N N 2.259 120.908 118.700 -0.085 0.000 2.205 131 N HA -0.132 4.611 4.740 0.004 0.000 0.186 131 N C 1.126 176.615 175.510 -0.035 0.000 1.015 131 N CA 1.607 54.629 53.050 -0.047 0.000 0.862 131 N CB -0.574 37.908 38.487 -0.008 0.000 0.986 131 N HN 0.948 nan 8.380 nan 0.000 0.429 132 D N -1.007 119.373 120.400 -0.033 0.000 2.363 132 D HA 0.068 4.711 4.640 0.004 0.000 0.226 132 D C 1.205 177.512 176.300 0.011 0.000 1.020 132 D CA 0.727 54.724 54.000 -0.006 0.000 0.892 132 D CB -0.521 40.279 40.800 0.000 0.000 0.900 132 D HN 0.217 nan 8.370 nan 0.000 0.531 133 G N 0.565 109.347 108.800 -0.030 0.000 2.168 133 G HA2 -0.399 3.563 3.960 0.004 0.000 0.263 133 G HA3 -0.399 3.563 3.960 0.004 0.000 0.263 133 G C 1.079 176.061 174.900 0.136 0.000 0.977 133 G CA 0.653 45.786 45.100 0.056 0.000 0.659 133 G HN 0.483 nan 8.290 nan 0.000 0.533 134 K N -0.822 119.592 120.400 0.023 0.000 2.284 134 K HA 0.126 4.448 4.320 0.004 0.000 0.198 134 K C 0.836 177.440 176.600 0.008 0.000 1.048 134 K CA 0.664 56.975 56.287 0.040 0.000 0.987 134 K CB 0.121 32.632 32.500 0.018 0.000 0.800 134 K HN 0.170 nan 8.250 nan 0.000 0.486 135 K N 0.781 121.113 120.400 -0.114 0.000 2.435 135 K HA 0.434 4.756 4.320 0.004 0.000 0.251 135 K C -0.619 175.774 176.600 -0.345 0.000 0.954 135 K CA -0.588 55.604 56.287 -0.157 0.000 0.820 135 K CB 2.196 34.612 32.500 -0.140 0.000 1.292 135 K HN -0.086 nan 8.250 nan 0.000 0.436 136 I N 2.175 122.640 120.570 -0.176 0.000 2.377 136 I HA 0.321 4.494 4.170 0.004 0.000 0.293 136 I C -0.586 175.537 176.117 0.009 0.000 0.987 136 I CA -0.854 60.313 61.300 -0.222 0.000 1.185 136 I CB 0.814 38.729 38.000 -0.143 0.000 1.341 136 I HN 0.367 nan 8.210 nan 0.000 0.455 137 Y N 4.007 124.352 120.300 0.075 0.000 2.328 137 Y HA 0.446 4.999 4.550 0.004 0.000 0.337 137 Y C 0.751 176.853 175.900 0.337 0.000 1.008 137 Y CA -0.954 57.278 58.100 0.220 0.000 1.129 137 Y CB 1.873 40.412 38.460 0.132 0.000 1.185 137 Y HN 0.508 nan 8.280 nan 0.000 0.476 138 T N 1.301 116.154 114.554 0.499 0.000 2.932 138 T HA 0.680 5.033 4.350 0.004 0.000 0.289 138 T C -0.736 174.041 174.700 0.129 0.000 1.039 138 T CA -1.025 61.245 62.100 0.284 0.000 1.024 138 T CB 2.188 71.125 68.868 0.115 0.000 1.090 138 T HN 0.699 nan 8.240 nan 0.000 0.496 139 M N 2.020 121.475 119.600 -0.242 0.000 2.327 139 M HA 0.596 5.078 4.480 0.004 0.000 0.298 139 M C -1.168 175.015 176.300 -0.195 0.000 1.065 139 M CA -0.159 54.920 55.300 -0.368 0.000 0.916 139 M CB 1.959 33.957 32.600 -1.003 0.000 1.630 139 M HN 1.036 nan 8.290 nan 0.000 0.442 140 T N 1.560 116.047 114.554 -0.111 0.000 2.711 140 T HA 0.622 4.975 4.350 0.004 0.000 0.302 140 T C -1.555 173.070 174.700 -0.124 0.000 1.373 140 T CA -0.315 61.709 62.100 -0.127 0.000 1.000 140 T CB 2.190 70.936 68.868 -0.204 0.000 1.483 140 T HN 0.683 nan 8.240 nan 0.000 0.499 141 T N 2.140 116.606 114.554 -0.146 0.000 2.848 141 T HA 0.688 5.040 4.350 0.004 0.000 0.285 141 T C -1.563 172.983 174.700 -0.256 0.000 0.995 141 T CA -0.240 61.793 62.100 -0.111 0.000 0.970 141 T CB 0.537 69.430 68.868 0.041 0.000 0.976 141 T HN 0.433 nan 8.240 nan 0.000 0.441 142 Y N 1.463 121.724 120.300 -0.065 0.000 2.528 142 Y HA 0.561 5.115 4.550 0.008 0.000 0.335 142 Y C 0.902 176.665 175.900 -0.227 0.000 1.093 142 Y CA -0.982 57.088 58.100 -0.049 0.000 1.134 142 Y CB 1.489 39.932 38.460 -0.028 0.000 1.253 142 Y HN 0.576 nan 8.280 nan 0.000 0.478 143 H N 0.000 119.156 119.070 0.143 0.000 2.865 143 H HA 0.207 4.763 4.556 0.000 0.000 0.372 143 H C -0.029 175.333 175.328 0.057 0.000 1.173 143 H CA -0.636 55.449 56.048 0.061 0.000 1.147 143 H CB 2.191 31.950 29.762 -0.005 0.000 1.805 143 H HN 0.790 nan 8.280 nan 0.000 0.553 144 E N 0.687 120.977 120.200 0.149 0.000 2.118 144 E HA -0.135 4.218 4.350 0.004 0.000 0.195 144 E C 0.570 177.210 176.600 0.067 0.000 0.992 144 E CA 1.020 57.464 56.400 0.074 0.000 0.804 144 E CB 0.345 30.073 29.700 0.046 0.000 0.741 144 E HN 0.212 nan 8.360 nan 0.000 0.458 145 R N -0.407 120.137 120.500 0.074 0.000 2.659 145 R HA 0.280 4.623 4.340 0.004 0.000 0.418 145 R C 0.720 177.038 176.300 0.030 0.000 1.076 145 R CA -0.123 56.001 56.100 0.040 0.000 1.093 145 R CB 0.166 30.475 30.300 0.014 0.000 1.400 145 R HN 0.201 nan 8.270 nan 0.000 0.583 146 I N -0.747 119.869 120.570 0.076 0.000 4.713 146 I HA -0.464 3.709 4.170 0.004 0.000 0.044 146 I C 1.379 177.430 176.117 -0.111 0.000 0.627 146 I CA 2.481 63.810 61.300 0.048 0.000 0.714 146 I CB -1.432 36.590 38.000 0.037 0.000 0.668 146 I HN 0.247 nan 8.210 nan 0.000 0.156 147 T N 0.418 114.893 114.554 -0.132 0.000 3.086 147 T HA 0.341 4.694 4.350 0.004 0.000 0.250 147 T C 0.392 174.963 174.700 -0.215 0.000 1.074 147 T CA 0.322 62.297 62.100 -0.209 0.000 0.988 147 T CB -0.067 68.725 68.868 -0.127 0.000 0.988 147 T HN 0.744 nan 8.240 nan 0.000 0.530 148 R N -0.733 119.673 120.500 -0.158 0.000 2.752 148 R HA 0.678 5.021 4.340 0.004 0.000 0.271 148 R C -0.087 176.196 176.300 -0.027 0.000 1.026 148 R CA -0.601 55.433 56.100 -0.111 0.000 0.901 148 R CB 0.530 30.793 30.300 -0.062 0.000 1.243 148 R HN 0.356 nan 8.270 nan 0.000 0.463 149 G N 0.900 109.708 108.800 0.014 0.000 2.710 149 G HA2 -0.181 3.782 3.960 0.004 0.000 0.668 149 G HA3 -0.181 3.782 3.960 0.004 0.000 0.668 149 G C -1.248 173.737 174.900 0.142 0.000 1.320 149 G CA -0.237 44.901 45.100 0.064 0.000 0.860 149 G HN 0.786 nan 8.290 nan 0.000 0.538 150 K N 0.059 120.517 120.400 0.096 0.000 2.401 150 K HA 0.338 4.661 4.320 0.004 0.000 0.278 150 K C 0.891 177.520 176.600 0.047 0.000 1.018 150 K CA -0.261 56.071 56.287 0.074 0.000 0.981 150 K CB 0.381 32.896 32.500 0.025 0.000 0.933 150 K HN 0.667 nan 8.250 nan 0.000 0.477 151 R N 1.933 122.410 120.500 -0.038 0.000 2.357 151 R HA 0.133 4.476 4.340 0.004 0.000 0.296 151 R C -1.135 175.056 176.300 -0.182 0.000 1.052 151 R CA -0.163 55.731 56.100 -0.344 0.000 0.988 151 R CB 0.871 30.999 30.300 -0.286 0.000 1.025 151 R HN 0.513 nan 8.270 nan 0.000 0.469 152 S N 3.523 119.123 115.700 -0.167 0.000 2.733 152 S HA 0.203 4.676 4.470 0.004 0.000 0.307 152 S C -1.498 173.104 174.600 0.003 0.000 1.127 152 S CA -0.919 57.258 58.200 -0.038 0.000 1.097 152 S CB 1.335 64.551 63.200 0.027 0.000 1.003 152 S HN 0.563 nan 8.310 nan 0.000 0.477 153 D N 2.670 123.053 120.400 -0.030 0.000 2.256 153 D HA 0.517 5.159 4.640 0.004 0.000 0.250 153 D C 0.054 176.370 176.300 0.027 0.000 1.093 153 D CA -0.126 53.865 54.000 -0.016 0.000 0.882 153 D CB 1.529 42.296 40.800 -0.055 0.000 1.185 153 D HN 0.383 nan 8.370 nan 0.000 0.437 154 V N -0.789 119.166 119.914 0.068 0.000 3.114 154 V HA 0.652 4.774 4.120 0.004 0.000 0.308 154 V C -0.624 175.537 176.094 0.112 0.000 1.168 154 V CA -0.936 61.436 62.300 0.120 0.000 1.015 154 V CB 1.884 33.842 31.823 0.224 0.000 1.050 154 V HN 0.184 nan 8.190 nan 0.000 0.433 155 V N 2.293 122.298 119.914 0.152 0.000 2.472 155 V HA 0.541 4.664 4.120 0.004 0.000 0.290 155 V C 0.027 176.290 176.094 0.281 0.000 1.037 155 V CA -0.226 62.198 62.300 0.207 0.000 0.908 155 V CB 1.402 33.350 31.823 0.208 0.000 0.985 155 V HN 1.047 nan 8.190 nan 0.000 0.454 156 E N 2.898 123.335 120.200 0.395 0.000 2.195 156 E HA 0.585 4.938 4.350 0.004 0.000 0.271 156 E C -1.432 175.489 176.600 0.535 0.000 0.923 156 E CA -0.736 55.973 56.400 0.515 0.000 0.790 156 E CB 2.617 32.809 29.700 0.819 0.000 1.155 156 E HN 0.410 nan 8.360 nan 0.000 0.402 157 V N 2.727 122.829 119.914 0.313 0.000 2.370 157 V HA 0.316 4.438 4.120 0.004 0.000 0.283 157 V C -1.007 175.163 176.094 0.126 0.000 1.023 157 V CA -0.708 61.779 62.300 0.311 0.000 0.857 157 V CB 0.255 32.176 31.823 0.164 0.000 0.985 157 V HN 0.596 nan 8.190 nan 0.000 0.443 158 W N 1.861 123.208 121.300 0.078 0.000 2.666 158 W HA 0.476 5.139 4.660 0.004 0.000 0.334 158 W C -0.053 176.473 176.519 0.012 0.000 1.051 158 W CA -0.897 56.477 57.345 0.050 0.000 1.224 158 W CB 1.189 30.713 29.460 0.108 0.000 1.405 158 W HN 0.565 nan 8.180 nan 0.000 0.513 159 D N 1.241 121.756 120.400 0.191 0.000 2.383 159 D HA 0.320 4.962 4.640 0.004 0.000 0.252 159 D C 1.097 177.510 176.300 0.188 0.000 1.166 159 D CA 0.488 54.569 54.000 0.135 0.000 0.879 159 D CB 1.523 42.371 40.800 0.080 0.000 1.164 159 D HN 0.427 nan 8.370 nan 0.000 0.462 160 A N 3.751 126.660 122.820 0.149 0.000 1.930 160 A HA -0.159 4.164 4.320 0.004 0.000 0.217 160 A C 1.679 179.373 177.584 0.184 0.000 1.175 160 A CA 1.295 53.449 52.037 0.195 0.000 0.627 160 A CB -0.192 18.967 19.000 0.265 0.000 0.815 160 A HN 0.664 nan 8.150 nan 0.000 0.443 161 D N -0.688 119.789 120.400 0.129 0.000 2.213 161 D HA -0.007 4.636 4.640 0.004 0.000 0.205 161 D C 1.625 177.983 176.300 0.095 0.000 0.961 161 D CA 0.790 54.844 54.000 0.091 0.000 0.853 161 D CB -0.050 40.784 40.800 0.057 0.000 0.967 161 D HN 0.207 nan 8.370 nan 0.000 0.496 162 K N 0.341 120.806 120.400 0.108 0.000 2.379 162 K HA 0.179 4.501 4.320 0.004 0.000 0.194 162 K C 0.685 177.386 176.600 0.169 0.000 1.031 162 K CA -0.154 56.201 56.287 0.112 0.000 1.037 162 K CB 0.606 33.155 32.500 0.082 0.000 0.824 162 K HN 0.158 nan 8.250 nan 0.000 0.516 163 L N 2.487 123.846 121.223 0.227 0.000 3.660 163 L HA -0.218 4.125 4.340 0.004 0.000 0.440 163 L C -0.274 176.915 176.870 0.532 0.000 1.262 163 L CA 0.740 55.791 54.840 0.351 0.000 0.837 163 L CB -2.261 39.936 42.059 0.229 0.000 1.689 163 L HN 0.219 nan 8.230 nan 0.000 0.890 164 T N -3.161 111.638 114.554 0.408 0.000 2.885 164 T HA 0.586 4.938 4.350 0.004 0.000 0.285 164 T C -0.436 174.098 174.700 -0.275 0.000 1.019 164 T CA -0.792 61.401 62.100 0.155 0.000 1.010 164 T CB 2.283 71.176 68.868 0.043 0.000 1.022 164 T HN 0.144 nan 8.240 nan 0.000 0.466 165 F N 1.726 121.028 119.950 -1.081 0.000 2.495 165 F HA 0.327 4.857 4.527 0.004 0.000 0.365 165 F C 1.017 176.470 175.800 -0.580 0.000 1.090 165 F CA -0.212 56.950 58.000 -1.396 0.000 1.235 165 F CB 0.648 38.919 39.000 -1.214 0.000 1.119 165 F HN 0.839 nan 8.300 nan 0.000 0.562 166 E N 3.035 122.417 120.200 -1.365 0.000 2.357 166 E HA 0.128 4.480 4.350 0.004 0.000 0.202 166 E C -0.412 175.539 176.600 -1.081 0.000 0.855 166 E CA -0.143 55.710 56.400 -0.913 0.000 1.048 166 E CB 0.632 30.072 29.700 -0.433 0.000 1.037 166 E HN 0.473 nan 8.360 nan 0.000 0.499 167 K N 1.119 120.823 120.400 -1.160 0.000 2.542 167 K HA 0.203 4.526 4.320 0.004 0.000 0.259 167 K C -1.844 174.668 176.600 -0.146 0.000 0.932 167 K CA -0.403 55.580 56.287 -0.507 0.000 0.820 167 K CB 2.412 34.785 32.500 -0.212 0.000 1.345 167 K HN -0.103 nan 8.250 nan 0.000 0.432 168 E N 4.746 125.057 120.200 0.184 0.000 2.166 168 E HA 0.360 4.712 4.350 0.004 0.000 0.275 168 E C -1.127 175.564 176.600 0.151 0.000 0.941 168 E CA -0.671 55.901 56.400 0.286 0.000 0.784 168 E CB 1.018 30.906 29.700 0.314 0.000 1.115 168 E HN 0.466 nan 8.360 nan 0.000 0.399 169 I N 3.399 124.056 120.570 0.146 0.000 2.362 169 I HA 0.182 4.354 4.170 0.004 0.000 0.289 169 I C -0.241 175.941 176.117 0.108 0.000 0.994 169 I CA -0.661 60.705 61.300 0.110 0.000 1.158 169 I CB 1.928 39.989 38.000 0.101 0.000 1.315 169 I HN 0.419 nan 8.210 nan 0.000 0.451 170 S N 7.022 122.771 115.700 0.081 0.000 2.531 170 S HA 0.480 4.953 4.470 0.004 0.000 0.279 170 S C -0.094 174.505 174.600 -0.003 0.000 1.305 170 S CA -0.385 57.839 58.200 0.040 0.000 1.058 170 S CB 0.474 63.688 63.200 0.022 0.000 0.899 170 S HN 0.327 nan 8.310 nan 0.000 0.493 171 L N 4.171 125.350 121.223 -0.074 0.000 2.322 171 L HA 0.571 4.913 4.340 0.004 0.000 0.269 171 L C -2.058 174.631 176.870 -0.302 0.000 1.012 171 L CA -2.593 52.095 54.840 -0.253 0.000 0.815 171 L CB 1.159 43.128 42.059 -0.151 0.000 1.295 171 L HN 0.377 nan 8.230 nan 0.000 0.438 172 P HA 0.124 nan 4.420 nan 0.000 0.272 172 P C -2.541 174.657 177.300 -0.169 0.000 1.223 172 P CA -1.439 61.491 63.100 -0.284 0.000 0.784 172 P CB -0.071 31.441 31.700 -0.314 0.000 0.923 173 P HA 0.095 nan 4.420 nan 0.000 0.225 173 P C 0.080 177.359 177.300 -0.035 0.000 1.768 173 P CA 0.250 63.310 63.100 -0.066 0.000 0.943 173 P CB -0.607 31.062 31.700 -0.051 0.000 1.936 174 K N -0.016 120.361 120.400 -0.038 0.000 2.702 174 K HA 0.164 4.487 4.320 0.004 0.000 0.182 174 K C 0.214 176.819 176.600 0.008 0.000 1.167 174 K CA -0.730 55.557 56.287 0.002 0.000 1.128 174 K CB 0.061 32.569 32.500 0.012 0.000 0.838 174 K HN -0.042 nan 8.250 nan 0.000 0.491 175 R N 0.599 121.086 120.500 -0.022 0.000 2.679 175 R HA 0.169 4.512 4.340 0.004 0.000 0.268 175 R C 0.062 176.352 176.300 -0.016 0.000 1.044 175 R CA -0.498 55.579 56.100 -0.039 0.000 1.105 175 R CB 0.337 30.587 30.300 -0.084 0.000 0.989 175 R HN 0.028 nan 8.270 nan 0.000 0.447 176 V N 3.131 123.019 119.914 -0.043 0.000 2.540 176 V HA 0.005 4.128 4.120 0.004 0.000 0.297 176 V C -0.340 175.764 176.094 0.018 0.000 1.024 176 V CA 0.467 62.789 62.300 0.037 0.000 1.105 176 V CB 0.336 32.169 31.823 0.016 0.000 0.938 176 V HN 0.842 nan 8.190 nan 0.000 0.482 177 Q N 5.396 125.284 119.800 0.147 0.000 2.340 177 Q HA 0.709 5.052 4.340 0.004 0.000 0.259 177 Q C 0.110 176.260 176.000 0.249 0.000 0.964 177 Q CA 0.132 56.054 55.803 0.199 0.000 0.900 177 Q CB 1.760 30.668 28.738 0.283 0.000 1.228 177 Q HN 1.073 nan 8.270 nan 0.000 0.449 178 G N 1.333 110.304 108.800 0.286 0.000 2.349 178 G HA2 0.256 4.219 3.960 0.004 0.000 0.294 178 G HA3 0.256 4.219 3.960 0.004 0.000 0.294 178 G C -1.253 173.819 174.900 0.287 0.000 1.380 178 G CA -1.051 44.234 45.100 0.309 0.000 0.811 178 G HN 0.422 nan 8.290 nan 0.000 0.519 179 L N 0.476 121.832 121.223 0.221 0.000 2.482 179 L HA 0.182 4.525 4.340 0.004 0.000 0.273 179 L C 0.538 177.440 176.870 0.052 0.000 1.228 179 L CA -0.516 54.339 54.840 0.026 0.000 0.827 179 L CB 0.330 42.331 42.059 -0.096 0.000 1.099 179 L HN 0.452 nan 8.230 nan 0.000 0.494 180 N N 1.555 120.134 118.700 -0.201 0.000 3.303 180 N HA 0.099 4.841 4.740 0.004 0.000 0.304 180 N C -0.822 174.660 175.510 -0.048 0.000 1.302 180 N CA 0.012 52.934 53.050 -0.212 0.000 1.213 180 N CB -0.098 38.185 38.487 -0.340 0.000 1.481 180 N HN 0.353 nan 8.380 nan 0.000 0.546 181 Y N 0.643 121.042 120.300 0.165 0.000 2.511 181 Y HA -0.055 4.494 4.550 -0.002 0.000 0.332 181 Y C 1.765 177.771 175.900 0.176 0.000 1.177 181 Y CA -0.204 58.015 58.100 0.198 0.000 1.422 181 Y CB 0.708 39.318 38.460 0.251 0.000 1.271 181 Y HN 0.192 nan 8.280 nan 0.000 0.550 182 D N 2.573 123.151 120.400 0.296 0.000 2.133 182 D HA -0.175 4.467 4.640 0.004 0.000 0.195 182 D C 2.125 178.542 176.300 0.195 0.000 0.997 182 D CA 1.760 55.888 54.000 0.213 0.000 0.840 182 D CB -0.465 40.435 40.800 0.166 0.000 0.947 182 D HN 0.893 nan 8.370 nan 0.000 0.452 183 G N -0.092 108.820 108.800 0.187 0.000 2.776 183 G HA2 -0.074 3.889 3.960 0.004 0.000 0.209 183 G HA3 -0.074 3.889 3.960 0.004 0.000 0.209 183 G C 1.431 176.328 174.900 -0.005 0.000 1.145 183 G CA -0.037 45.110 45.100 0.079 0.000 0.791 183 G HN 0.269 nan 8.290 nan 0.000 0.530 184 L N -1.286 119.983 121.223 0.076 0.000 2.509 184 L HA 0.368 4.711 4.340 0.004 0.000 0.222 184 L C 0.135 177.062 176.870 0.096 0.000 1.123 184 L CA 0.101 54.931 54.840 -0.018 0.000 0.856 184 L CB 0.259 42.356 42.059 0.064 0.000 0.985 184 L HN 0.176 nan 8.230 nan 0.000 0.456 185 F N 0.971 120.907 119.950 -0.024 0.000 3.287 185 F HA 0.439 4.970 4.527 0.006 0.000 0.379 185 F C -0.470 175.336 175.800 0.011 0.000 1.268 185 F CA -0.776 57.216 58.000 -0.014 0.000 1.220 185 F CB 0.336 39.371 39.000 0.059 0.000 1.687 185 F HN -0.242 nan 8.300 nan 0.000 0.648 186 R N 2.767 123.135 120.500 -0.221 0.000 3.045 186 R HA 0.620 4.963 4.340 0.004 0.000 0.245 186 R C -1.104 175.041 176.300 -0.259 0.000 1.333 186 R CA -0.814 55.158 56.100 -0.213 0.000 1.036 186 R CB 1.990 32.215 30.300 -0.124 0.000 1.340 186 R HN 0.695 nan 8.270 nan 0.000 0.488 187 Q N -0.748 118.962 119.800 -0.149 0.000 2.462 187 Q HA 0.415 4.757 4.340 0.004 0.000 0.285 187 Q C -0.884 175.104 176.000 -0.020 0.000 1.035 187 Q CA -0.903 54.845 55.803 -0.091 0.000 0.799 187 Q CB 1.707 30.420 28.738 -0.041 0.000 1.452 187 Q HN 0.618 nan 8.270 nan 0.000 0.404 188 T N -1.011 113.572 114.554 0.047 0.000 2.856 188 T HA 0.088 4.440 4.350 0.004 0.000 0.306 188 T C 0.997 175.743 174.700 0.077 0.000 1.062 188 T CA 0.404 62.570 62.100 0.110 0.000 1.083 188 T CB 0.718 69.716 68.868 0.218 0.000 0.984 188 T HN 0.620 nan 8.240 nan 0.000 0.542 189 T N 1.451 116.055 114.554 0.082 0.000 2.759 189 T HA -0.136 4.217 4.350 0.004 0.000 0.269 189 T C 1.554 176.285 174.700 0.052 0.000 1.042 189 T CA 1.759 63.897 62.100 0.063 0.000 1.140 189 T CB -0.572 68.338 68.868 0.070 0.000 0.864 189 T HN 0.941 nan 8.240 nan 0.000 0.455 190 D N 0.545 120.981 120.400 0.060 0.000 2.363 190 D HA 0.144 4.787 4.640 0.004 0.000 0.226 190 D C 1.547 177.852 176.300 0.007 0.000 1.020 190 D CA 0.793 54.815 54.000 0.037 0.000 0.892 190 D CB -0.871 39.956 40.800 0.045 0.000 0.900 190 D HN 0.458 nan 8.370 nan 0.000 0.531 191 G N 0.608 109.417 108.800 0.014 0.000 2.189 191 G HA2 -0.409 3.554 3.960 0.004 0.000 0.267 191 G HA3 -0.409 3.554 3.960 0.004 0.000 0.267 191 G C 1.086 175.942 174.900 -0.074 0.000 0.975 191 G CA 0.626 45.726 45.100 0.000 0.000 0.644 191 G HN 0.481 nan 8.290 nan 0.000 0.537 192 K N -1.205 119.092 120.400 -0.173 0.000 2.314 192 K HA 0.313 4.635 4.320 0.004 0.000 0.198 192 K C 0.096 176.189 176.600 -0.845 0.000 1.045 192 K CA 0.495 56.486 56.287 -0.493 0.000 0.988 192 K CB 0.220 32.359 32.500 -0.603 0.000 0.783 192 K HN 0.400 nan 8.250 nan 0.000 0.484 193 F N 0.412 120.335 119.950 -0.045 0.000 2.529 193 F HA 0.399 4.928 4.527 0.004 0.000 0.320 193 F C -0.062 175.657 175.800 -0.134 0.000 1.118 193 F CA -1.120 56.829 58.000 -0.085 0.000 0.915 193 F CB 1.365 40.331 39.000 -0.056 0.000 1.161 193 F HN -0.281 nan 8.300 nan 0.000 0.445 194 I N 3.583 124.140 120.570 -0.021 0.000 2.428 194 I HA 0.403 4.576 4.170 0.004 0.000 0.289 194 I C -0.788 175.271 176.117 -0.096 0.000 1.019 194 I CA -0.704 60.513 61.300 -0.139 0.000 1.351 194 I CB 1.242 39.098 38.000 -0.240 0.000 1.412 194 I HN 0.223 nan 8.210 nan 0.000 0.513 195 V N 7.395 127.199 119.914 -0.183 0.000 2.443 195 V HA 0.461 4.583 4.120 0.004 0.000 0.293 195 V C -0.412 175.561 176.094 -0.200 0.000 1.021 195 V CA -0.600 61.530 62.300 -0.283 0.000 0.848 195 V CB 1.405 32.870 31.823 -0.597 0.000 0.998 195 V HN 0.537 nan 8.190 nan 0.000 0.424 196 L N 2.262 123.424 121.223 -0.101 0.000 2.371 196 L HA 0.896 5.238 4.340 0.004 0.000 0.262 196 L C -0.629 176.190 176.870 -0.086 0.000 1.006 196 L CA -0.994 53.850 54.840 0.006 0.000 0.818 196 L CB 1.871 44.040 42.059 0.182 0.000 1.354 196 L HN 0.458 nan 8.230 nan 0.000 0.415 197 Q N 1.762 121.468 119.800 -0.156 0.000 2.279 197 Q HA 0.462 4.804 4.340 0.004 0.000 0.256 197 Q C -1.151 174.770 176.000 -0.132 0.000 0.937 197 Q CA 0.239 55.893 55.803 -0.250 0.000 0.933 197 Q CB 0.833 29.217 28.738 -0.589 0.000 1.189 197 Q HN 0.727 nan 8.270 nan 0.000 0.417 198 N N 1.893 120.572 118.700 -0.035 0.000 2.466 198 N HA 0.786 5.529 4.740 0.004 0.000 0.294 198 N C -1.529 174.063 175.510 0.137 0.000 1.129 198 N CA -0.334 52.743 53.050 0.046 0.000 0.931 198 N CB 1.918 40.447 38.487 0.072 0.000 1.193 198 N HN 0.621 nan 8.380 nan 0.000 0.500 199 A N -0.055 122.859 122.820 0.157 0.000 2.466 199 A HA 0.411 4.734 4.320 0.004 0.000 0.284 199 A C 0.146 177.805 177.584 0.126 0.000 1.049 199 A CA -0.585 51.575 52.037 0.204 0.000 0.760 199 A CB 0.466 19.663 19.000 0.327 0.000 1.274 199 A HN 0.603 nan 8.150 nan 0.000 0.412 200 S N 1.808 117.566 115.700 0.097 0.000 2.559 200 S HA 0.199 4.672 4.470 0.004 0.000 0.226 200 S C -0.483 174.148 174.600 0.053 0.000 1.000 200 S CA 0.500 58.740 58.200 0.066 0.000 0.948 200 S CB -0.426 62.805 63.200 0.051 0.000 0.870 200 S HN 0.609 nan 8.310 nan 0.000 0.497 201 P HA 0.433 nan 4.420 nan 0.000 0.255 201 P C 0.392 177.734 177.300 0.070 0.000 1.248 201 P CA 0.057 63.194 63.100 0.061 0.000 0.807 201 P CB -0.209 31.511 31.700 0.032 0.000 1.150 202 A N 1.344 124.201 122.820 0.063 0.000 2.540 202 A HA 0.341 4.664 4.320 0.004 0.000 0.239 202 A C 0.731 178.380 177.584 0.109 0.000 1.061 202 A CA 0.342 52.420 52.037 0.070 0.000 0.758 202 A CB -0.313 18.720 19.000 0.055 0.000 0.991 202 A HN 0.394 nan 8.150 nan 0.000 0.502 203 T N 0.230 114.864 114.554 0.133 0.000 2.875 203 T HA 0.708 5.060 4.350 0.004 0.000 0.284 203 T C -0.045 174.737 174.700 0.137 0.000 0.995 203 T CA 0.136 62.352 62.100 0.193 0.000 1.060 203 T CB 1.025 70.086 68.868 0.321 0.000 0.967 203 T HN 1.770 nan 8.240 nan 0.000 0.476 204 S N 2.011 117.785 115.700 0.123 0.000 2.625 204 S HA 0.672 5.144 4.470 0.004 0.000 0.271 204 S C -1.152 173.491 174.600 0.072 0.000 1.161 204 S CA -1.147 57.111 58.200 0.096 0.000 0.820 204 S CB 0.813 64.069 63.200 0.094 0.000 1.137 204 S HN 0.799 nan 8.310 nan 0.000 0.470 205 I N 1.357 121.966 120.570 0.065 0.000 2.377 205 I HA 0.576 4.748 4.170 0.004 0.000 0.293 205 I C 0.772 176.911 176.117 0.037 0.000 0.987 205 I CA -0.549 60.764 61.300 0.020 0.000 1.185 205 I CB 1.646 39.661 38.000 0.025 0.000 1.341 205 I HN 0.927 nan 8.210 nan 0.000 0.455 206 G N 6.976 115.804 108.800 0.048 0.000 2.367 206 G HA2 0.626 4.589 3.960 0.004 0.000 0.314 206 G HA3 0.626 4.589 3.960 0.004 0.000 0.314 206 G C -0.644 174.210 174.900 -0.077 0.000 1.130 206 G CA -0.348 44.819 45.100 0.112 0.000 0.864 206 G HN 0.332 nan 8.290 nan 0.000 0.486 207 I N 2.066 122.447 120.570 -0.315 0.000 2.436 207 I HA 0.301 4.473 4.170 0.004 0.000 0.289 207 I C -0.362 175.586 176.117 -0.282 0.000 1.010 207 I CA -0.919 60.225 61.300 -0.260 0.000 1.098 207 I CB 1.473 39.304 38.000 -0.281 0.000 1.266 207 I HN 0.048 nan 8.210 nan 0.000 0.434 208 V N 5.211 125.104 119.914 -0.036 0.000 2.417 208 V HA 0.271 4.394 4.120 0.004 0.000 0.291 208 V C -0.049 176.125 176.094 0.135 0.000 1.024 208 V CA -0.661 61.663 62.300 0.040 0.000 0.861 208 V CB 2.075 33.938 31.823 0.066 0.000 0.985 208 V HN 0.628 nan 8.190 nan 0.000 0.436 209 D N 4.121 124.602 120.400 0.134 0.000 2.339 209 D HA 0.181 4.824 4.640 0.004 0.000 0.241 209 D C 0.852 177.110 176.300 -0.070 0.000 1.183 209 D CA -0.020 54.033 54.000 0.089 0.000 0.859 209 D CB 1.965 42.860 40.800 0.159 0.000 1.067 209 D HN 0.249 nan 8.370 nan 0.000 0.484 210 V N 4.543 124.341 119.914 -0.194 0.000 2.358 210 V HA -0.206 3.917 4.120 0.004 0.000 0.246 210 V C 2.493 178.519 176.094 -0.113 0.000 1.047 210 V CA 1.962 64.159 62.300 -0.171 0.000 1.035 210 V CB -0.679 31.023 31.823 -0.202 0.000 0.658 210 V HN 0.697 nan 8.190 nan 0.000 0.452 211 A N -0.083 122.653 122.820 -0.141 0.000 1.883 211 A HA -0.254 4.069 4.320 0.004 0.000 0.217 211 A C 2.280 179.833 177.584 -0.051 0.000 1.186 211 A CA 2.090 54.074 52.037 -0.090 0.000 0.624 211 A CB -0.403 18.534 19.000 -0.105 0.000 0.822 211 A HN 0.550 nan 8.150 nan 0.000 0.444 212 K N -1.897 118.480 120.400 -0.039 0.000 2.305 212 K HA 0.181 4.504 4.320 0.004 0.000 0.199 212 K C 1.017 177.618 176.600 0.001 0.000 1.047 212 K CA 0.495 56.777 56.287 -0.007 0.000 0.976 212 K CB -0.088 32.422 32.500 0.016 0.000 0.765 212 K HN 0.704 nan 8.250 nan 0.000 0.474 213 G N 2.707 111.503 108.800 -0.007 0.000 2.246 213 G HA2 -0.199 3.764 3.960 0.004 0.000 0.273 213 G HA3 -0.199 3.764 3.960 0.004 0.000 0.273 213 G C -0.814 174.110 174.900 0.040 0.000 1.055 213 G CA 0.305 45.410 45.100 0.008 0.000 0.851 213 G HN 0.251 nan 8.290 nan 0.000 0.500 214 D N -1.566 118.867 120.400 0.055 0.000 2.527 214 D HA 0.500 5.143 4.640 0.004 0.000 0.233 214 D C -0.327 176.055 176.300 0.137 0.000 1.063 214 D CA -0.633 53.423 54.000 0.093 0.000 0.880 214 D CB 1.012 41.858 40.800 0.076 0.000 1.457 214 D HN 0.104 nan 8.370 nan 0.000 0.475 215 Y N 1.441 121.763 120.300 0.038 0.000 2.335 215 Y HA 0.213 4.766 4.550 0.004 0.000 0.331 215 Y C 0.722 176.647 175.900 0.041 0.000 1.094 215 Y CA 0.104 58.228 58.100 0.039 0.000 1.253 215 Y CB 0.668 39.146 38.460 0.031 0.000 1.203 215 Y HN 0.140 nan 8.280 nan 0.000 0.508 216 V N 4.204 123.881 119.914 -0.395 0.000 2.355 216 V HA 0.052 4.175 4.120 0.004 0.000 0.224 216 V C 0.007 175.938 176.094 -0.273 0.000 1.073 216 V CA 1.143 63.295 62.300 -0.247 0.000 1.059 216 V CB -0.291 31.400 31.823 -0.220 0.000 0.678 216 V HN 0.856 nan 8.190 nan 0.000 0.479 217 E N -0.831 119.121 120.200 -0.414 0.000 2.429 217 E HA 0.246 4.598 4.350 0.004 0.000 0.280 217 E C -2.057 174.458 176.600 -0.142 0.000 1.068 217 E CA -0.870 55.440 56.400 -0.149 0.000 0.837 217 E CB 1.133 30.816 29.700 -0.027 0.000 1.357 217 E HN 0.203 nan 8.360 nan 0.000 0.455 218 D N 0.708 121.162 120.400 0.090 0.000 2.414 218 D HA 0.174 4.816 4.640 0.004 0.000 0.242 218 D C -0.209 176.114 176.300 0.038 0.000 1.129 218 D CA -0.134 53.930 54.000 0.106 0.000 0.885 218 D CB 1.414 42.295 40.800 0.135 0.000 1.198 218 D HN 0.221 nan 8.370 nan 0.000 0.437 219 V N 2.970 122.911 119.914 0.044 0.000 2.267 219 V HA 0.027 4.150 4.120 0.004 0.000 0.254 219 V C 1.701 177.829 176.094 0.056 0.000 1.144 219 V CA -0.078 62.250 62.300 0.047 0.000 0.992 219 V CB 0.007 31.887 31.823 0.094 0.000 1.199 219 V HN 0.703 nan 8.190 nan 0.000 0.493 220 T N 0.630 115.210 114.554 0.042 0.000 3.035 220 T HA -0.064 4.289 4.350 0.004 0.000 0.268 220 T C 1.879 176.600 174.700 0.035 0.000 1.109 220 T CA 0.937 63.063 62.100 0.044 0.000 1.119 220 T CB 0.048 68.938 68.868 0.035 0.000 0.900 220 T HN 0.605 nan 8.240 nan 0.000 0.503 221 A N 1.513 124.348 122.820 0.024 0.000 2.070 221 A HA 0.391 4.714 4.320 0.004 0.000 0.220 221 A C 2.467 180.067 177.584 0.027 0.000 1.159 221 A CA 1.269 53.314 52.037 0.014 0.000 0.656 221 A CB -0.976 18.020 19.000 -0.007 0.000 0.800 221 A HN 0.746 nan 8.150 nan 0.000 0.453 222 A N -0.662 122.189 122.820 0.050 0.000 2.278 222 A HA 0.600 4.923 4.320 0.004 0.000 0.212 222 A C 1.170 178.803 177.584 0.081 0.000 1.213 222 A CA 0.492 52.572 52.037 0.071 0.000 0.840 222 A CB -0.929 18.131 19.000 0.101 0.000 0.866 222 A HN 0.981 nan 8.150 nan 0.000 0.489 223 A N -0.780 122.080 122.820 0.066 0.000 2.565 223 A HA 0.417 4.740 4.320 0.004 0.000 0.237 223 A C 1.656 179.278 177.584 0.063 0.000 1.053 223 A CA 0.717 52.795 52.037 0.069 0.000 0.755 223 A CB -0.603 18.426 19.000 0.048 0.000 0.980 223 A HN 1.974 nan 8.150 nan 0.000 0.506 224 G N 0.556 109.401 108.800 0.076 0.000 2.159 224 G HA2 -0.252 3.711 3.960 0.004 0.000 0.256 224 G HA3 -0.252 3.711 3.960 0.004 0.000 0.256 224 G C 0.332 175.279 174.900 0.079 0.000 0.977 224 G CA 0.377 45.510 45.100 0.054 0.000 0.652 224 G HN 1.231 nan 8.290 nan 0.000 0.531 225 c N -0.869 117.812 118.600 0.135 0.000 2.710 225 c HA 0.932 5.505 4.570 0.004 0.000 0.367 225 c C 0.067 174.361 174.090 0.340 0.000 1.315 225 c CA -0.904 55.528 56.329 0.172 0.000 1.764 225 c CB 1.714 44.297 42.510 0.121 0.000 2.182 225 c HN 0.524 nan 8.230 nan 0.000 0.491 226 W N 1.171 122.481 121.300 0.017 0.000 3.439 226 W HA 0.477 5.172 4.660 0.057 0.000 0.323 226 W C -0.546 175.988 176.519 0.025 0.000 1.174 226 W CA 0.239 57.593 57.345 0.015 0.000 1.224 226 W CB 1.694 31.150 29.460 -0.008 0.000 1.348 226 W HN 1.239 nan 8.180 nan 0.000 0.498 227 S N 1.868 117.292 115.700 -0.460 0.000 3.656 227 S HA -0.166 4.306 4.470 0.004 0.000 0.764 227 S C -1.880 172.650 174.600 -0.118 0.000 1.134 227 S CA -0.317 57.669 58.200 -0.357 0.000 1.138 227 S CB -1.092 61.987 63.200 -0.201 0.000 0.596 227 S HN 0.882 nan 8.310 nan 0.000 0.459 228 V N 2.122 121.981 119.914 -0.091 0.000 2.444 228 V HA 0.673 4.795 4.120 0.004 0.000 0.294 228 V C -0.213 175.896 176.094 0.025 0.000 1.022 228 V CA -0.509 61.759 62.300 -0.055 0.000 0.850 228 V CB 1.272 32.965 31.823 -0.215 0.000 0.992 228 V HN 0.782 nan 8.190 nan 0.000 0.426 229 I N 7.505 128.134 120.570 0.099 0.000 2.405 229 I HA 0.419 4.592 4.170 0.004 0.000 0.280 229 I C -2.462 173.694 176.117 0.064 0.000 1.027 229 I CA -1.865 59.494 61.300 0.098 0.000 1.161 229 I CB 1.597 39.691 38.000 0.156 0.000 1.300 229 I HN 0.418 nan 8.210 nan 0.000 0.463 230 P HA 0.114 nan 4.420 nan 0.000 0.269 230 P C -0.924 176.343 177.300 -0.055 0.000 1.209 230 P CA -0.383 62.747 63.100 0.050 0.000 0.776 230 P CB 0.442 32.170 31.700 0.047 0.000 0.876 231 Q N 3.836 123.565 119.800 -0.119 0.000 2.377 231 Q HA 0.163 4.505 4.340 0.004 0.000 0.249 231 Q C -1.686 174.372 176.000 0.098 0.000 1.005 231 Q CA -1.548 54.130 55.803 -0.209 0.000 0.912 231 Q CB 0.658 29.181 28.738 -0.359 0.000 1.223 231 Q HN 0.351 nan 8.270 nan 0.000 0.459 232 P HA -0.123 nan 4.420 nan 0.000 0.234 232 P C 0.388 177.780 177.300 0.155 0.000 1.167 232 P CA 0.896 64.094 63.100 0.163 0.000 0.763 232 P CB 0.231 32.024 31.700 0.155 0.000 0.835 233 N N -0.972 117.858 118.700 0.217 0.000 2.280 233 N HA 0.023 4.766 4.740 0.004 0.000 0.192 233 N C 0.257 175.839 175.510 0.120 0.000 1.109 233 N CA 0.133 53.274 53.050 0.151 0.000 0.855 233 N CB 0.128 38.708 38.487 0.156 0.000 0.974 233 N HN 0.071 nan 8.380 nan 0.000 0.482 234 R N 0.008 120.575 120.500 0.112 0.000 2.725 234 R HA 0.339 4.682 4.340 0.004 0.000 0.277 234 R C -1.939 174.404 176.300 0.072 0.000 0.987 234 R CA -1.594 54.553 56.100 0.078 0.000 0.901 234 R CB 2.254 32.591 30.300 0.063 0.000 1.207 234 R HN -0.102 nan 8.270 nan 0.000 0.463 235 P HA -0.119 nan 4.420 nan 0.000 0.217 235 P C -0.165 177.202 177.300 0.113 0.000 1.151 235 P CA 1.304 64.452 63.100 0.080 0.000 0.828 235 P CB 0.302 32.046 31.700 0.073 0.000 0.788 236 R N -1.687 118.878 120.500 0.108 0.000 2.583 236 R HA 0.545 4.888 4.340 0.004 0.000 0.282 236 R C -0.773 175.576 176.300 0.082 0.000 1.288 236 R CA -0.296 55.893 56.100 0.149 0.000 1.415 236 R CB -0.126 30.291 30.300 0.196 0.000 1.331 236 R HN -0.215 nan 8.270 nan 0.000 0.719 237 S N 1.308 117.043 115.700 0.060 0.000 2.542 237 S HA 0.826 5.299 4.470 0.004 0.000 0.293 237 S C -0.911 173.699 174.600 0.018 0.000 1.089 237 S CA -0.680 57.477 58.200 -0.070 0.000 0.961 237 S CB 1.273 64.412 63.200 -0.102 0.000 1.062 237 S HN 0.414 nan 8.310 nan 0.000 0.483 238 F N -0.775 119.109 119.950 -0.111 0.000 2.686 238 F HA 0.790 5.320 4.527 0.004 0.000 0.311 238 F C -1.238 174.485 175.800 -0.129 0.000 1.128 238 F CA -1.359 56.562 58.000 -0.131 0.000 0.946 238 F CB 1.011 39.960 39.000 -0.086 0.000 1.336 238 F HN 0.379 nan 8.300 nan 0.000 0.457 239 M N 1.206 120.855 119.600 0.082 0.000 2.724 239 M HA 0.680 5.162 4.480 0.004 0.000 0.310 239 M C -0.783 175.615 176.300 0.165 0.000 1.217 239 M CA -0.778 54.542 55.300 0.033 0.000 0.894 239 M CB 2.528 35.111 32.600 -0.028 0.000 1.719 239 M HN 0.842 nan 8.290 nan 0.000 0.479 240 T N 0.909 115.528 114.554 0.109 0.000 2.903 240 T HA 0.702 5.054 4.350 0.004 0.000 0.299 240 T C -1.431 173.309 174.700 0.067 0.000 1.093 240 T CA -0.635 61.529 62.100 0.106 0.000 1.002 240 T CB 1.101 70.045 68.868 0.127 0.000 1.127 240 T HN 0.532 nan 8.240 nan 0.000 0.488 241 I N 3.146 123.758 120.570 0.069 0.000 2.342 241 I HA 0.405 4.577 4.170 0.004 0.000 0.291 241 I C 0.192 176.364 176.117 0.091 0.000 1.010 241 I CA -0.593 60.739 61.300 0.053 0.000 1.308 241 I CB 0.794 38.804 38.000 0.017 0.000 1.400 241 I HN 0.569 nan 8.210 nan 0.000 0.488 242 c N 3.485 122.116 118.600 0.052 0.000 2.486 242 c HA 0.425 4.998 4.570 0.004 0.000 0.348 242 c C 1.841 175.917 174.090 -0.024 0.000 1.203 242 c CA -0.533 55.811 56.329 0.026 0.000 1.911 242 c CB 1.319 43.828 42.510 -0.002 0.000 2.340 242 c HN 0.994 nan 8.230 nan 0.000 0.511 243 G N 0.641 109.421 108.800 -0.033 0.000 2.535 243 G HA2 -0.154 3.809 3.960 0.004 0.000 0.218 243 G HA3 -0.154 3.809 3.960 0.004 0.000 0.218 243 G C 0.844 175.657 174.900 -0.145 0.000 1.122 243 G CA 1.155 46.210 45.100 -0.076 0.000 0.769 243 G HN 0.930 nan 8.290 nan 0.000 0.549 244 D N -0.714 119.594 120.400 -0.155 0.000 2.340 244 D HA 0.176 4.819 4.640 0.004 0.000 0.220 244 D C 1.691 177.787 176.300 -0.339 0.000 1.039 244 D CA 0.466 54.347 54.000 -0.197 0.000 0.866 244 D CB -0.540 40.181 40.800 -0.132 0.000 0.913 244 D HN 0.393 nan 8.370 nan 0.000 0.523 245 G N -0.867 107.629 108.800 -0.507 0.000 2.159 245 G HA2 -0.143 3.819 3.960 0.004 0.000 0.256 245 G HA3 -0.143 3.819 3.960 0.004 0.000 0.256 245 G C 0.546 175.094 174.900 -0.586 0.000 0.977 245 G CA 0.144 44.602 45.100 -1.068 0.000 0.652 245 G HN 0.839 nan 8.290 nan 0.000 0.531 246 G N -1.152 107.495 108.800 -0.256 0.000 2.820 246 G HA2 0.755 4.718 3.960 0.004 0.000 0.291 246 G HA3 0.755 4.718 3.960 0.004 0.000 0.291 246 G C -0.477 174.403 174.900 -0.032 0.000 1.323 246 G CA -1.133 43.905 45.100 -0.103 0.000 1.055 246 G HN 0.628 nan 8.290 nan 0.000 0.520 247 L N 0.014 121.235 121.223 -0.004 0.000 2.329 247 L HA 0.489 4.832 4.340 0.004 0.000 0.279 247 L C -0.804 176.065 176.870 -0.001 0.000 1.014 247 L CA -0.863 53.983 54.840 0.010 0.000 0.814 247 L CB 1.966 44.048 42.059 0.038 0.000 1.257 247 L HN 0.337 nan 8.230 nan 0.000 0.424 248 L N 2.372 123.592 121.223 -0.005 0.000 2.282 248 L HA 0.531 4.873 4.340 0.004 0.000 0.288 248 L C -0.227 176.603 176.870 -0.066 0.000 1.033 248 L CA 0.432 55.255 54.840 -0.029 0.000 0.807 248 L CB 1.688 43.737 42.059 -0.017 0.000 1.209 248 L HN 0.482 nan 8.230 nan 0.000 0.423 249 T N 6.385 120.875 114.554 -0.108 0.000 2.794 249 T HA 0.593 4.946 4.350 0.004 0.000 0.280 249 T C -0.361 174.169 174.700 -0.283 0.000 0.987 249 T CA -0.262 61.722 62.100 -0.192 0.000 0.993 249 T CB 0.851 69.636 68.868 -0.138 0.000 0.939 249 T HN 0.327 nan 8.240 nan 0.000 0.449 250 I N 4.070 124.321 120.570 -0.532 0.000 2.406 250 I HA 0.371 4.543 4.170 0.004 0.000 0.290 250 I C -0.311 175.441 176.117 -0.608 0.000 0.999 250 I CA -0.885 60.041 61.300 -0.624 0.000 1.124 250 I CB 1.734 39.143 38.000 -0.986 0.000 1.289 250 I HN 0.548 nan 8.210 nan 0.000 0.441 251 N N 7.526 126.022 118.700 -0.340 0.000 2.446 251 N HA 0.475 5.217 4.740 0.004 0.000 0.265 251 N C -0.558 174.843 175.510 -0.181 0.000 0.975 251 N CA -0.502 52.411 53.050 -0.228 0.000 0.928 251 N CB 2.516 40.919 38.487 -0.139 0.000 1.160 251 N HN 0.430 nan 8.380 nan 0.000 0.495 252 L N 0.812 121.940 121.223 -0.157 0.000 2.375 252 L HA 0.463 4.805 4.340 0.004 0.000 0.271 252 L C 1.552 178.350 176.870 -0.120 0.000 1.107 252 L CA -0.674 54.063 54.840 -0.171 0.000 0.806 252 L CB 0.708 42.605 42.059 -0.270 0.000 1.146 252 L HN 0.441 nan 8.230 nan 0.000 0.447 253 G N 0.370 109.097 108.800 -0.122 0.000 2.588 253 G HA2 0.136 4.099 3.960 0.004 0.000 0.281 253 G HA3 0.136 4.099 3.960 0.004 0.000 0.281 253 G C 0.443 175.334 174.900 -0.015 0.000 1.236 253 G CA -0.384 44.683 45.100 -0.055 0.000 0.969 253 G HN 0.804 nan 8.290 nan 0.000 0.504 254 E N -0.280 119.956 120.200 0.059 0.000 2.333 254 E HA -0.129 4.223 4.350 0.004 0.000 0.198 254 E C 1.236 177.977 176.600 0.234 0.000 1.007 254 E CA 1.106 57.601 56.400 0.160 0.000 0.845 254 E CB 0.204 29.966 29.700 0.104 0.000 0.766 254 E HN 0.610 nan 8.360 nan 0.000 0.507 255 D N -1.280 119.184 120.400 0.106 0.000 2.349 255 D HA 0.039 4.682 4.640 0.004 0.000 0.214 255 D C 1.266 177.562 176.300 -0.007 0.000 1.063 255 D CA 0.647 54.708 54.000 0.103 0.000 0.847 255 D CB 0.295 41.116 40.800 0.034 0.000 0.933 255 D HN 0.141 nan 8.370 nan 0.000 0.513 256 G N 0.281 108.875 108.800 -0.343 0.000 2.179 256 G HA2 -0.310 3.653 3.960 0.004 0.000 0.260 256 G HA3 -0.310 3.653 3.960 0.004 0.000 0.260 256 G C 0.215 174.854 174.900 -0.434 0.000 0.977 256 G CA 0.279 44.859 45.100 -0.867 0.000 0.641 256 G HN 0.469 nan 8.290 nan 0.000 0.533 257 K N 0.041 120.297 120.400 -0.240 0.000 2.098 257 K HA 0.554 4.877 4.320 0.004 0.000 0.257 257 K C 0.658 177.169 176.600 -0.148 0.000 0.999 257 K CA -0.725 55.466 56.287 -0.159 0.000 0.924 257 K CB 1.747 34.189 32.500 -0.096 0.000 1.028 257 K HN 0.011 nan 8.250 nan 0.000 0.466 258 V N 2.516 122.363 119.914 -0.112 0.000 2.485 258 V HA -0.049 4.073 4.120 0.004 0.000 0.287 258 V C 0.997 177.037 176.094 -0.091 0.000 1.022 258 V CA 0.527 62.763 62.300 -0.107 0.000 1.067 258 V CB 0.492 32.262 31.823 -0.087 0.000 0.967 258 V HN 0.997 nan 8.190 nan 0.000 0.479 259 A N 4.479 127.241 122.820 -0.096 0.000 1.924 259 A HA 0.366 4.689 4.320 0.004 0.000 0.211 259 A C 1.039 178.583 177.584 -0.066 0.000 1.198 259 A CA 0.904 52.898 52.037 -0.071 0.000 0.657 259 A CB 0.154 19.116 19.000 -0.064 0.000 0.852 259 A HN 0.993 nan 8.150 nan 0.000 0.454 260 S N -1.498 114.152 115.700 -0.084 0.000 2.643 260 S HA 0.601 5.074 4.470 0.004 0.000 0.270 260 S C -1.101 173.436 174.600 -0.105 0.000 1.166 260 S CA -0.322 57.831 58.200 -0.077 0.000 0.815 260 S CB 1.136 64.300 63.200 -0.061 0.000 1.139 260 S HN 0.858 nan 8.310 nan 0.000 0.472 261 Q N -0.343 119.404 119.800 -0.089 0.000 2.534 261 Q HA 0.788 5.131 4.340 0.004 0.000 0.290 261 Q C -1.569 174.387 176.000 -0.073 0.000 0.991 261 Q CA -0.967 54.774 55.803 -0.103 0.000 0.783 261 Q CB 1.794 30.473 28.738 -0.099 0.000 1.470 261 Q HN 1.247 nan 8.270 nan 0.000 0.406 262 S N 0.264 115.920 115.700 -0.073 0.000 2.570 262 S HA 0.717 5.189 4.470 0.004 0.000 0.270 262 S C -1.360 173.216 174.600 -0.040 0.000 1.149 262 S CA -1.015 57.158 58.200 -0.046 0.000 0.837 262 S CB 2.380 65.560 63.200 -0.032 0.000 1.124 262 S HN 0.794 nan 8.310 nan 0.000 0.465 263 R N 1.215 121.700 120.500 -0.026 0.000 2.513 263 R HA 0.596 4.939 4.340 0.004 0.000 0.301 263 R C 0.103 176.398 176.300 -0.009 0.000 0.968 263 R CA -0.312 55.776 56.100 -0.021 0.000 0.872 263 R CB 1.761 32.047 30.300 -0.024 0.000 1.177 263 R HN 0.998 nan 8.270 nan 0.000 0.444 264 S N 2.922 118.622 115.700 0.001 0.000 2.617 264 S HA 0.243 4.716 4.470 0.004 0.000 0.259 264 S C 0.016 174.617 174.600 0.001 0.000 1.301 264 S CA -0.593 57.617 58.200 0.016 0.000 0.984 264 S CB 0.935 64.159 63.200 0.040 0.000 0.954 264 S HN 0.577 nan 8.310 nan 0.000 0.572 265 K N 0.339 120.746 120.400 0.011 0.000 2.187 265 K HA 0.094 4.417 4.320 0.004 0.000 0.247 265 K C 0.377 176.966 176.600 -0.019 0.000 1.019 265 K CA -0.331 55.955 56.287 -0.002 0.000 0.893 265 K CB 0.136 32.645 32.500 0.015 0.000 1.025 265 K HN 0.683 nan 8.250 nan 0.000 0.500 266 Q N 1.625 121.396 119.800 -0.049 0.000 2.263 266 Q HA -0.100 4.242 4.340 0.004 0.000 0.289 266 Q C 0.590 176.559 176.000 -0.051 0.000 1.061 266 Q CA 0.251 55.991 55.803 -0.105 0.000 0.927 266 Q CB 0.590 29.249 28.738 -0.132 0.000 1.154 266 Q HN 0.580 nan 8.270 nan 0.000 0.378 267 M N 5.189 124.751 119.600 -0.063 0.000 2.429 267 M HA 0.159 4.642 4.480 0.004 0.000 0.265 267 M C -0.640 175.669 176.300 0.015 0.000 1.120 267 M CA 0.715 56.059 55.300 0.074 0.000 1.173 267 M CB 0.555 33.249 32.600 0.157 0.000 1.343 267 M HN 0.597 nan 8.290 nan 0.000 0.464 268 F N -1.506 118.242 119.950 -0.337 0.000 2.599 268 F HA 0.605 5.132 4.527 -0.001 0.000 0.311 268 F C -0.607 175.038 175.800 -0.258 0.000 1.076 268 F CA -1.373 56.311 58.000 -0.527 0.000 0.937 268 F CB 0.944 39.341 39.000 -1.005 0.000 1.282 268 F HN -0.234 nan 8.300 nan 0.000 0.460 269 S N 1.905 117.522 115.700 -0.140 0.000 2.455 269 S HA 0.246 4.719 4.470 0.004 0.000 0.278 269 S C 0.806 175.339 174.600 -0.112 0.000 1.216 269 S CA -0.519 57.589 58.200 -0.153 0.000 1.055 269 S CB 0.734 63.920 63.200 -0.023 0.000 0.939 269 S HN 0.638 nan 8.310 nan 0.000 0.494 270 V N 6.425 126.169 119.914 -0.283 0.000 2.343 270 V HA -0.140 3.983 4.120 0.004 0.000 0.247 270 V C 2.532 178.578 176.094 -0.080 0.000 1.051 270 V CA 2.241 64.452 62.300 -0.148 0.000 1.036 270 V CB -0.645 31.043 31.823 -0.224 0.000 0.654 270 V HN 0.917 nan 8.190 nan 0.000 0.451 271 K N -0.329 120.021 120.400 -0.085 0.000 2.062 271 K HA -0.154 4.169 4.320 0.004 0.000 0.205 271 K C 1.609 178.200 176.600 -0.015 0.000 1.051 271 K CA 1.730 57.980 56.287 -0.061 0.000 0.941 271 K CB -0.051 32.416 32.500 -0.056 0.000 0.719 271 K HN 0.426 nan 8.250 nan 0.000 0.440 272 D N -0.304 120.106 120.400 0.017 0.000 2.355 272 D HA -0.010 4.632 4.640 0.004 0.000 0.206 272 D C -0.168 176.241 176.300 0.182 0.000 1.010 272 D CA 0.677 54.714 54.000 0.061 0.000 0.875 272 D CB 0.526 41.341 40.800 0.024 0.000 0.966 272 D HN 0.135 nan 8.370 nan 0.000 0.512 273 D N 0.232 120.744 120.400 0.188 0.000 3.118 273 D HA 0.128 4.771 4.640 0.004 0.000 0.286 273 D C -2.706 173.664 176.300 0.118 0.000 1.255 273 D CA -1.539 52.631 54.000 0.284 0.000 0.748 273 D CB 1.150 42.166 40.800 0.360 0.000 1.332 273 D HN -0.111 nan 8.370 nan 0.000 0.575 274 P HA 0.150 nan 4.420 nan 0.000 0.268 274 P C 0.377 177.419 177.300 -0.430 0.000 1.205 274 P CA -0.223 62.688 63.100 -0.315 0.000 0.771 274 P CB 0.760 32.007 31.700 -0.754 0.000 0.858 275 I N -0.786 119.372 120.570 -0.686 0.000 2.577 275 I HA 0.447 4.619 4.170 0.004 0.000 0.300 275 I C 0.094 176.080 176.117 -0.219 0.000 0.990 275 I CA -1.099 59.936 61.300 -0.441 0.000 1.283 275 I CB 0.324 37.885 38.000 -0.731 0.000 1.411 275 I HN 0.004 nan 8.210 nan 0.000 0.515 276 F N 3.350 123.315 119.950 0.025 0.000 2.459 276 F HA 0.228 4.760 4.527 0.008 0.000 0.346 276 F C 1.533 177.393 175.800 0.100 0.000 1.128 276 F CA -0.295 57.761 58.000 0.095 0.000 1.268 276 F CB 0.808 39.878 39.000 0.117 0.000 1.161 276 F HN 0.530 nan 8.300 nan 0.000 0.583 277 I N 0.279 120.999 120.570 0.250 0.000 2.761 277 I HA 0.153 4.326 4.170 0.004 0.000 0.261 277 I C 1.068 177.410 176.117 0.375 0.000 1.198 277 I CA 0.190 61.621 61.300 0.217 0.000 1.482 277 I CB -0.650 37.412 38.000 0.104 0.000 1.100 277 I HN 0.429 nan 8.210 nan 0.000 0.445 278 A N 4.357 127.403 122.820 0.377 0.000 2.484 278 A HA 0.386 4.709 4.320 0.004 0.000 0.268 278 A C -2.230 175.479 177.584 0.208 0.000 1.114 278 A CA -1.049 51.173 52.037 0.309 0.000 0.780 278 A CB -0.758 18.414 19.000 0.287 0.000 1.061 278 A HN 0.257 nan 8.150 nan 0.000 0.505 279 P HA 0.369 nan 4.420 nan 0.000 0.282 279 P C -0.585 176.629 177.300 -0.142 0.000 1.249 279 P CA -0.273 62.670 63.100 -0.262 0.000 0.806 279 P CB 1.430 33.019 31.700 -0.186 0.000 0.984 280 A N 3.615 126.318 122.820 -0.195 0.000 2.478 280 A HA 0.383 4.705 4.320 0.004 0.000 0.327 280 A C -0.441 177.145 177.584 0.003 0.000 1.431 280 A CA -0.455 51.569 52.037 -0.021 0.000 1.014 280 A CB -0.727 18.304 19.000 0.052 0.000 1.143 280 A HN 0.505 nan 8.150 nan 0.000 0.532 281 L N 2.604 123.841 121.223 0.024 0.000 2.264 281 L HA 0.498 4.840 4.340 0.004 0.000 0.289 281 L C -0.335 176.580 176.870 0.075 0.000 1.044 281 L CA -0.010 54.857 54.840 0.046 0.000 0.807 281 L CB 0.997 43.098 42.059 0.071 0.000 1.192 281 L HN 0.664 nan 8.230 nan 0.000 0.425 282 D N 2.292 122.728 120.400 0.061 0.000 2.487 282 D HA 0.192 4.834 4.640 0.004 0.000 0.262 282 D C 0.666 176.992 176.300 0.043 0.000 1.130 282 D CA -0.381 53.640 54.000 0.034 0.000 1.038 282 D CB 1.604 42.403 40.800 -0.001 0.000 1.142 282 D HN 0.555 nan 8.370 nan 0.000 0.575 283 K N -0.568 119.833 120.400 0.002 0.000 2.148 283 K HA -0.133 4.189 4.320 0.004 0.000 0.204 283 K C 0.336 176.923 176.600 -0.020 0.000 1.050 283 K CA 1.639 57.944 56.287 0.030 0.000 0.942 283 K CB 0.187 32.690 32.500 0.006 0.000 0.724 283 K HN 0.391 nan 8.250 nan 0.000 0.446 284 D N -0.754 119.464 120.400 -0.303 0.000 2.539 284 D HA 0.039 4.682 4.640 0.004 0.000 0.232 284 D C -0.524 174.937 176.300 -1.400 0.000 1.256 284 D CA -0.373 53.172 54.000 -0.759 0.000 0.810 284 D CB 0.180 40.775 40.800 -0.343 0.000 1.090 284 D HN 0.251 nan 8.370 nan 0.000 0.519 285 K N -1.082 118.719 120.400 -0.998 0.000 2.548 285 K HA 0.820 5.143 4.320 0.004 0.000 0.282 285 K C -1.727 174.728 176.600 -0.241 0.000 1.006 285 K CA -1.227 54.649 56.287 -0.685 0.000 0.892 285 K CB 1.938 34.197 32.500 -0.403 0.000 1.499 285 K HN -0.033 nan 8.250 nan 0.000 0.433 286 A N 1.381 124.115 122.820 -0.145 0.000 2.449 286 A HA 0.601 4.924 4.320 0.004 0.000 0.302 286 A C -1.424 175.847 177.584 -0.523 0.000 1.048 286 A CA -0.802 51.089 52.037 -0.244 0.000 0.708 286 A CB 0.982 19.973 19.000 -0.014 0.000 1.274 286 A HN 0.735 nan 8.150 nan 0.000 0.410 287 H N 0.487 119.406 119.070 -0.252 0.000 2.529 287 H HA 0.679 5.237 4.556 0.004 0.000 0.348 287 H C -1.592 173.425 175.328 -0.519 0.000 1.152 287 H CA -0.269 55.673 56.048 -0.176 0.000 1.202 287 H CB 1.604 31.351 29.762 -0.025 0.000 1.562 287 H HN 0.528 nan 8.280 nan 0.000 0.515 288 F N 0.493 120.562 119.950 0.199 0.000 2.565 288 F HA 0.311 4.841 4.527 0.005 0.000 0.313 288 F C 0.225 176.086 175.800 0.101 0.000 1.091 288 F CA -1.118 56.958 58.000 0.127 0.000 0.915 288 F CB 1.940 40.986 39.000 0.076 0.000 1.208 288 F HN 0.280 nan 8.300 nan 0.000 0.453 289 V N -0.188 119.872 119.914 0.244 0.000 2.713 289 V HA 0.888 5.010 4.120 0.004 0.000 0.307 289 V C -0.154 176.150 176.094 0.350 0.000 1.052 289 V CA -0.626 61.775 62.300 0.169 0.000 0.967 289 V CB 1.393 33.210 31.823 -0.010 0.000 1.019 289 V HN 0.851 nan 8.190 nan 0.000 0.459 290 S N 2.093 117.978 115.700 0.309 0.000 2.718 290 S HA 0.489 4.962 4.470 0.004 0.000 0.300 290 S C 0.547 175.369 174.600 0.371 0.000 1.117 290 S CA -0.581 57.812 58.200 0.321 0.000 1.002 290 S CB 1.050 64.442 63.200 0.320 0.000 1.092 290 S HN 0.716 nan 8.310 nan 0.000 0.542 291 Y N -0.376 119.830 120.300 -0.157 0.000 2.315 291 Y HA -0.153 4.396 4.550 -0.002 0.000 0.288 291 Y C 0.997 176.656 175.900 -0.401 0.000 1.154 291 Y CA 1.289 59.159 58.100 -0.383 0.000 1.229 291 Y CB -0.215 37.731 38.460 -0.857 0.000 0.980 291 Y HN 0.721 nan 8.280 nan 0.000 0.540 292 Y N -1.180 119.249 120.300 0.215 0.000 2.555 292 Y HA 0.331 4.885 4.550 0.006 0.000 0.259 292 Y C 1.423 177.373 175.900 0.083 0.000 1.179 292 Y CA 0.071 58.244 58.100 0.121 0.000 1.230 292 Y CB 0.796 39.317 38.460 0.102 0.000 1.146 292 Y HN 0.083 nan 8.280 nan 0.000 0.526 293 G N 0.544 109.441 108.800 0.161 0.000 2.132 293 G HA2 -0.255 3.707 3.960 0.004 0.000 0.228 293 G HA3 -0.255 3.707 3.960 0.004 0.000 0.228 293 G C -0.294 174.612 174.900 0.010 0.000 1.000 293 G CA -0.381 44.754 45.100 0.058 0.000 0.693 293 G HN 0.275 nan 8.290 nan 0.000 0.515 294 N N -0.750 117.970 118.700 0.033 0.000 2.476 294 N HA 0.651 5.393 4.740 0.004 0.000 0.275 294 N C 0.006 175.354 175.510 -0.271 0.000 1.190 294 N CA -0.231 52.742 53.050 -0.128 0.000 0.977 294 N CB 1.922 40.368 38.487 -0.068 0.000 1.200 294 N HN 0.133 nan 8.380 nan 0.000 0.515 295 V N 1.735 121.266 119.914 -0.638 0.000 2.495 295 V HA 0.421 4.544 4.120 0.004 0.000 0.298 295 V C -1.057 174.688 176.094 -0.582 0.000 1.031 295 V CA -0.656 61.234 62.300 -0.684 0.000 0.871 295 V CB 0.702 31.639 31.823 -1.476 0.000 0.988 295 V HN 0.487 nan 8.190 nan 0.000 0.432 296 Y N 1.263 121.576 120.300 0.021 0.000 2.468 296 Y HA 0.709 5.264 4.550 0.007 0.000 0.342 296 Y C 0.514 176.605 175.900 0.318 0.000 1.021 296 Y CA -0.528 57.686 58.100 0.189 0.000 1.079 296 Y CB 2.487 41.070 38.460 0.205 0.000 1.226 296 Y HN 0.584 nan 8.280 nan 0.000 0.460 297 S N 1.055 117.035 115.700 0.466 0.000 2.542 297 S HA 0.866 5.339 4.470 0.004 0.000 0.293 297 S C -1.177 173.610 174.600 0.311 0.000 1.089 297 S CA -0.895 57.522 58.200 0.361 0.000 0.961 297 S CB 1.745 65.156 63.200 0.352 0.000 1.062 297 S HN 0.713 nan 8.310 nan 0.000 0.483 298 A N 1.946 124.919 122.820 0.256 0.000 2.332 298 A HA 0.615 4.938 4.320 0.004 0.000 0.300 298 A C -1.158 176.529 177.584 0.171 0.000 1.153 298 A CA -0.612 51.587 52.037 0.271 0.000 0.764 298 A CB 0.684 19.924 19.000 0.401 0.000 1.174 298 A HN 0.689 nan 8.150 nan 0.000 0.467 299 D N 2.943 123.409 120.400 0.110 0.000 2.329 299 D HA 0.428 5.070 4.640 0.004 0.000 0.232 299 D C -0.577 175.748 176.300 0.041 0.000 1.088 299 D CA -0.289 53.690 54.000 -0.035 0.000 0.835 299 D CB 0.585 41.373 40.800 -0.020 0.000 1.078 299 D HN 0.407 nan 8.370 nan 0.000 0.495 300 F N 1.709 121.676 119.950 0.028 0.000 2.855 300 F HA 0.230 4.760 4.527 0.006 0.000 0.317 300 F C 1.523 177.334 175.800 0.019 0.000 1.169 300 F CA -0.692 57.324 58.000 0.026 0.000 1.299 300 F CB -0.279 38.739 39.000 0.030 0.000 0.962 300 F HN 0.163 nan 8.300 nan 0.000 0.506 301 S N -0.613 115.034 115.700 -0.089 0.000 2.428 301 S HA 0.239 4.711 4.470 0.004 0.000 0.230 301 S C 1.218 175.832 174.600 0.024 0.000 1.014 301 S CA 0.484 58.654 58.200 -0.050 0.000 0.957 301 S CB -0.632 62.519 63.200 -0.083 0.000 0.784 301 S HN 0.523 nan 8.310 nan 0.000 0.499 302 G N 0.579 109.403 108.800 0.041 0.000 2.671 302 G HA2 0.434 4.397 3.960 0.004 0.000 0.275 302 G HA3 0.434 4.397 3.960 0.004 0.000 0.275 302 G C -0.246 174.688 174.900 0.056 0.000 1.368 302 G CA -0.213 44.911 45.100 0.041 0.000 1.044 302 G HN 0.097 nan 8.290 nan 0.000 0.543 303 D N 0.212 120.636 120.400 0.040 0.000 2.123 303 D HA 0.160 4.803 4.640 0.004 0.000 0.196 303 D C 1.483 177.807 176.300 0.039 0.000 0.992 303 D CA 1.884 55.904 54.000 0.034 0.000 0.833 303 D CB -0.001 40.811 40.800 0.021 0.000 0.954 303 D HN 0.630 nan 8.370 nan 0.000 0.455 304 E N -0.164 120.063 120.200 0.044 0.000 2.336 304 E HA 0.560 4.913 4.350 0.004 0.000 0.267 304 E C -0.713 175.932 176.600 0.075 0.000 0.906 304 E CA -0.797 55.631 56.400 0.047 0.000 0.781 304 E CB 1.535 31.253 29.700 0.030 0.000 1.261 304 E HN -0.083 nan 8.360 nan 0.000 0.436 305 V N 2.522 122.487 119.914 0.087 0.000 2.508 305 V HA 0.279 4.402 4.120 0.004 0.000 0.281 305 V C 0.150 176.307 176.094 0.104 0.000 1.041 305 V CA -0.255 62.122 62.300 0.128 0.000 1.016 305 V CB 0.586 32.492 31.823 0.139 0.000 0.984 305 V HN 0.679 nan 8.190 nan 0.000 0.478 306 K N 3.992 124.458 120.400 0.109 0.000 2.235 306 K HA 0.662 4.985 4.320 0.004 0.000 0.266 306 K C -0.659 176.016 176.600 0.124 0.000 0.980 306 K CA -0.561 55.784 56.287 0.095 0.000 0.849 306 K CB 2.051 34.596 32.500 0.074 0.000 1.098 306 K HN 0.627 nan 8.250 nan 0.000 0.445 307 V N -0.547 119.445 119.914 0.130 0.000 2.715 307 V HA 0.698 4.821 4.120 0.004 0.000 0.310 307 V C -0.825 175.381 176.094 0.186 0.000 1.054 307 V CA -0.675 61.729 62.300 0.174 0.000 0.928 307 V CB 1.570 33.495 31.823 0.170 0.000 1.007 307 V HN 0.975 nan 8.190 nan 0.000 0.437 308 D N 0.711 121.259 120.400 0.247 0.000 2.665 308 D HA 0.833 5.476 4.640 0.004 0.000 0.287 308 D C -0.177 176.311 176.300 0.313 0.000 1.266 308 D CA 0.065 54.211 54.000 0.244 0.000 0.830 308 D CB 1.441 42.355 40.800 0.190 0.000 1.356 308 D HN 1.849 nan 8.370 nan 0.000 0.437 309 G N -0.751 108.181 108.800 0.219 0.000 2.440 309 G HA2 0.286 4.249 3.960 0.004 0.000 0.684 309 G HA3 0.286 4.249 3.960 0.004 0.000 0.684 309 G C -3.040 171.867 174.900 0.013 0.000 1.309 309 G CA -0.613 44.494 45.100 0.012 0.000 0.931 309 G HN 0.640 nan 8.290 nan 0.000 0.612 310 P HA 0.562 nan 4.420 nan 0.000 0.284 310 P C -0.398 176.849 177.300 -0.088 0.000 1.258 310 P CA -0.503 62.269 63.100 -0.546 0.000 0.824 310 P CB 0.775 32.212 31.700 -0.437 0.000 1.038 311 W N 0.172 121.351 121.300 -0.202 0.000 2.761 311 W HA 0.549 5.213 4.660 0.008 0.000 0.340 311 W C -0.985 175.496 176.519 -0.063 0.000 1.072 311 W CA -1.157 56.134 57.345 -0.091 0.000 1.215 311 W CB 0.849 30.276 29.460 -0.056 0.000 1.420 311 W HN 0.252 nan 8.180 nan 0.000 0.519 312 S N 1.689 117.523 115.700 0.222 0.000 2.565 312 S HA 0.274 4.747 4.470 0.004 0.000 0.274 312 S C 0.981 175.688 174.600 0.177 0.000 1.309 312 S CA -0.586 57.677 58.200 0.106 0.000 1.043 312 S CB 0.806 64.085 63.200 0.132 0.000 0.939 312 S HN 0.538 nan 8.310 nan 0.000 0.504 313 L N 4.030 125.275 121.223 0.036 0.000 2.465 313 L HA 0.157 4.500 4.340 0.004 0.000 0.224 313 L C -0.026 177.024 176.870 0.301 0.000 1.145 313 L CA 0.566 55.501 54.840 0.157 0.000 0.834 313 L CB -0.300 41.810 42.059 0.084 0.000 0.944 313 L HN 0.464 nan 8.230 nan 0.000 0.451 314 L N 0.273 121.640 121.223 0.240 0.000 2.317 314 L HA 0.319 4.662 4.340 0.004 0.000 0.281 314 L C -0.180 176.780 176.870 0.149 0.000 1.024 314 L CA -0.866 54.123 54.840 0.248 0.000 0.810 314 L CB 1.343 43.539 42.059 0.229 0.000 1.240 314 L HN 0.099 nan 8.230 nan 0.000 0.427 315 N N -0.057 118.698 118.700 0.092 0.000 2.476 315 N HA 0.139 4.881 4.740 0.004 0.000 0.287 315 N C 0.208 175.760 175.510 0.069 0.000 1.262 315 N CA -0.588 52.491 53.050 0.048 0.000 0.980 315 N CB 0.501 38.978 38.487 -0.017 0.000 1.163 315 N HN 0.402 nan 8.380 nan 0.000 0.592 316 D N -0.709 119.721 120.400 0.050 0.000 2.144 316 D HA -0.177 4.466 4.640 0.004 0.000 0.199 316 D C 1.284 177.632 176.300 0.080 0.000 0.984 316 D CA 1.205 55.242 54.000 0.061 0.000 0.834 316 D CB -0.170 40.655 40.800 0.042 0.000 0.955 316 D HN 0.795 nan 8.370 nan 0.000 0.465 317 E N 0.431 120.669 120.200 0.064 0.000 2.077 317 E HA -0.179 4.174 4.350 0.004 0.000 0.193 317 E C 1.232 177.930 176.600 0.162 0.000 0.989 317 E CA 1.046 57.496 56.400 0.084 0.000 0.800 317 E CB 0.190 29.911 29.700 0.036 0.000 0.746 317 E HN 0.131 nan 8.360 nan 0.000 0.452 318 D N 0.758 121.249 120.400 0.152 0.000 2.104 318 D HA -0.174 4.469 4.640 0.004 0.000 0.194 318 D C 1.879 178.410 176.300 0.385 0.000 0.994 318 D CA 1.245 55.430 54.000 0.307 0.000 0.830 318 D CB -0.174 40.793 40.800 0.278 0.000 0.959 318 D HN 0.196 nan 8.370 nan 0.000 0.452 319 K N 0.700 121.243 120.400 0.239 0.000 2.097 319 K HA -0.036 4.286 4.320 0.004 0.000 0.206 319 K C 2.159 178.858 176.600 0.165 0.000 1.049 319 K CA 1.126 57.526 56.287 0.189 0.000 0.933 319 K CB -0.110 32.468 32.500 0.131 0.000 0.717 319 K HN 0.034 nan 8.250 nan 0.000 0.442 320 A N 1.709 124.622 122.820 0.155 0.000 1.972 320 A HA -0.165 4.158 4.320 0.004 0.000 0.219 320 A C 1.564 179.229 177.584 0.134 0.000 1.169 320 A CA 1.431 53.542 52.037 0.123 0.000 0.635 320 A CB -0.159 18.904 19.000 0.106 0.000 0.810 320 A HN 0.199 nan 8.150 nan 0.000 0.446 321 K N -0.508 120.018 120.400 0.210 0.000 2.387 321 K HA 0.104 4.427 4.320 0.004 0.000 0.198 321 K C -0.309 176.315 176.600 0.040 0.000 1.022 321 K CA -0.017 56.367 56.287 0.161 0.000 1.128 321 K CB 0.176 32.857 32.500 0.301 0.000 0.853 321 K HN 0.400 nan 8.250 nan 0.000 0.523 322 N N 0.556 119.321 118.700 0.108 0.000 2.735 322 N HA -0.163 4.579 4.740 0.004 0.000 0.248 322 N C -1.241 174.247 175.510 -0.037 0.000 1.083 322 N CA 0.767 53.842 53.050 0.042 0.000 0.703 322 N CB -1.211 37.272 38.487 -0.008 0.000 1.005 322 N HN 0.262 nan 8.380 nan 0.000 0.550 323 W N 0.590 121.890 121.300 -0.001 0.000 2.251 323 W HA 0.325 4.988 4.660 0.004 0.000 0.327 323 W C 1.150 177.533 176.519 -0.226 0.000 1.361 323 W CA -0.089 57.185 57.345 -0.118 0.000 1.234 323 W CB 0.575 30.033 29.460 -0.004 0.000 1.212 323 W HN 0.050 nan 8.180 nan 0.000 0.557 324 V N 1.667 121.438 119.914 -0.238 0.000 3.188 324 V HA 0.670 4.793 4.120 0.004 0.000 0.305 324 V C -2.819 173.034 176.094 -0.401 0.000 1.232 324 V CA -3.472 58.671 62.300 -0.262 0.000 1.043 324 V CB 1.772 33.470 31.823 -0.209 0.000 1.068 324 V HN 0.223 nan 8.190 nan 0.000 0.439 325 P HA 0.608 nan 4.420 nan 0.000 0.274 325 P C -0.131 177.128 177.300 -0.068 0.000 1.237 325 P CA 0.367 63.322 63.100 -0.241 0.000 0.793 325 P CB 0.982 32.467 31.700 -0.359 0.000 0.977 326 G N -0.685 108.109 108.800 -0.010 0.000 2.732 326 G HA2 0.641 4.604 3.960 0.004 0.000 0.296 326 G HA3 0.641 4.604 3.960 0.004 0.000 0.296 326 G C -0.897 174.010 174.900 0.012 0.000 1.448 326 G CA -0.162 45.004 45.100 0.109 0.000 0.911 326 G HN 0.794 nan 8.290 nan 0.000 0.528 327 G N -0.491 108.282 108.800 -0.045 0.000 2.320 327 G HA2 0.353 4.316 3.960 0.004 0.000 0.274 327 G HA3 0.353 4.316 3.960 0.004 0.000 0.274 327 G C -0.565 174.248 174.900 -0.144 0.000 1.324 327 G CA 0.081 45.169 45.100 -0.021 0.000 0.957 327 G HN 0.716 nan 8.290 nan 0.000 0.481 328 Y N -0.039 120.361 120.300 0.166 0.000 3.031 328 Y HA 0.387 4.935 4.550 -0.004 0.000 0.193 328 Y C 1.621 177.668 175.900 0.245 0.000 0.940 328 Y CA 0.224 58.417 58.100 0.155 0.000 1.653 328 Y CB 0.317 38.676 38.460 -0.169 0.000 1.333 328 Y HN 0.312 nan 8.280 nan 0.000 0.451 329 N N 2.950 121.837 118.700 0.312 0.000 3.050 329 N HA 0.119 4.862 4.740 0.004 0.000 0.289 329 N C 0.533 176.166 175.510 0.206 0.000 1.209 329 N CA 0.216 53.422 53.050 0.260 0.000 1.154 329 N CB 0.192 38.790 38.487 0.184 0.000 1.444 329 N HN 0.485 nan 8.380 nan 0.000 0.529 330 L N -0.881 120.427 121.223 0.142 0.000 2.607 330 L HA 0.296 4.639 4.340 0.004 0.000 0.228 330 L C 0.284 176.985 176.870 -0.281 0.000 1.123 330 L CA -0.035 54.824 54.840 0.031 0.000 0.890 330 L CB 0.232 42.278 42.059 -0.022 0.000 1.103 330 L HN -0.077 nan 8.230 nan 0.000 0.468 331 V N -2.621 117.196 119.914 -0.162 0.000 3.102 331 V HA 1.049 5.172 4.120 0.004 0.000 0.312 331 V C -0.117 175.935 176.094 -0.070 0.000 1.135 331 V CA 0.051 62.257 62.300 -0.156 0.000 1.022 331 V CB 1.221 32.986 31.823 -0.095 0.000 1.056 331 V HN 0.118 nan 8.190 nan 0.000 0.436 332 G N 0.544 109.342 108.800 -0.004 0.000 2.698 332 G HA2 0.666 4.629 3.960 0.004 0.000 0.293 332 G HA3 0.666 4.629 3.960 0.004 0.000 0.293 332 G C -2.368 172.637 174.900 0.175 0.000 1.437 332 G CA -0.741 44.396 45.100 0.062 0.000 0.852 332 G HN 1.174 nan 8.290 nan 0.000 0.499 333 L N 0.870 122.192 121.223 0.164 0.000 2.385 333 L HA 0.540 4.883 4.340 0.004 0.000 0.273 333 L C -0.490 176.510 176.870 0.218 0.000 0.990 333 L CA -0.845 54.120 54.840 0.208 0.000 0.821 333 L CB 1.924 44.073 42.059 0.150 0.000 1.279 333 L HN 0.722 nan 8.230 nan 0.000 0.412 334 H N 5.029 124.222 119.070 0.206 0.000 2.761 334 H HA 0.295 4.853 4.556 0.004 0.000 0.284 334 H C 0.449 175.831 175.328 0.091 0.000 1.105 334 H CA -0.071 56.060 56.048 0.137 0.000 1.352 334 H CB 0.951 30.845 29.762 0.220 0.000 1.423 334 H HN 0.737 nan 8.280 nan 0.000 0.464 335 R N 3.000 123.364 120.500 -0.227 0.000 2.092 335 R HA -0.080 4.263 4.340 0.004 0.000 0.231 335 R C 2.212 178.424 176.300 -0.147 0.000 1.119 335 R CA 1.252 57.279 56.100 -0.121 0.000 0.970 335 R CB 0.048 30.290 30.300 -0.095 0.000 0.864 335 R HN 0.597 nan 8.270 nan 0.000 0.440 336 A N 0.985 123.616 122.820 -0.315 0.000 1.933 336 A HA -0.167 4.155 4.320 0.004 0.000 0.218 336 A C 2.145 179.730 177.584 0.003 0.000 1.175 336 A CA 1.985 53.934 52.037 -0.146 0.000 0.628 336 A CB -0.308 18.602 19.000 -0.149 0.000 0.814 336 A HN 0.434 nan 8.150 nan 0.000 0.444 337 S N -2.812 112.966 115.700 0.130 0.000 2.503 337 S HA 0.394 4.867 4.470 0.004 0.000 0.215 337 S C 1.468 176.130 174.600 0.104 0.000 1.003 337 S CA 1.122 59.431 58.200 0.182 0.000 0.910 337 S CB -0.048 63.337 63.200 0.309 0.000 0.790 337 S HN 1.906 nan 8.310 nan 0.000 0.514 338 G N 1.753 110.610 108.800 0.095 0.000 2.148 338 G HA2 -0.278 3.684 3.960 0.004 0.000 0.254 338 G HA3 -0.278 3.684 3.960 0.004 0.000 0.254 338 G C 0.057 174.977 174.900 0.033 0.000 0.981 338 G CA 0.034 45.166 45.100 0.054 0.000 0.670 338 G HN 0.578 nan 8.290 nan 0.000 0.528 339 R N -0.246 120.304 120.500 0.083 0.000 2.347 339 R HA 0.492 4.835 4.340 0.004 0.000 0.304 339 R C 0.505 176.765 176.300 -0.067 0.000 1.072 339 R CA -0.049 56.021 56.100 -0.050 0.000 0.980 339 R CB 0.727 30.976 30.300 -0.084 0.000 0.986 339 R HN 0.430 nan 8.270 nan 0.000 0.448 340 M N 3.567 123.047 119.600 -0.199 0.000 2.268 340 M HA 0.311 4.794 4.480 0.004 0.000 0.344 340 M C -1.563 174.535 176.300 -0.338 0.000 1.106 340 M CA -0.625 54.601 55.300 -0.124 0.000 1.010 340 M CB 0.993 33.548 32.600 -0.075 0.000 1.649 340 M HN 0.428 nan 8.290 nan 0.000 0.443 341 Y N 3.599 123.855 120.300 -0.073 0.000 2.341 341 Y HA 0.670 5.222 4.550 0.004 0.000 0.337 341 Y C -0.564 175.199 175.900 -0.227 0.000 1.014 341 Y CA -0.706 57.313 58.100 -0.135 0.000 1.111 341 Y CB 1.685 40.043 38.460 -0.171 0.000 1.194 341 Y HN 0.399 nan 8.280 nan 0.000 0.462 342 V N 3.856 123.689 119.914 -0.134 0.000 2.777 342 V HA 0.348 4.470 4.120 0.004 0.000 0.306 342 V C -0.791 175.176 176.094 -0.211 0.000 1.112 342 V CA -1.553 60.604 62.300 -0.239 0.000 0.917 342 V CB 1.683 33.400 31.823 -0.178 0.000 1.018 342 V HN 0.571 nan 8.190 nan 0.000 0.426 343 F N 4.821 124.709 119.950 -0.104 0.000 2.456 343 F HA 0.616 5.145 4.527 0.002 0.000 0.358 343 F C 0.481 176.176 175.800 -0.175 0.000 1.095 343 F CA -0.146 57.798 58.000 -0.093 0.000 1.216 343 F CB 0.997 39.968 39.000 -0.049 0.000 1.125 343 F HN 0.232 nan 8.300 nan 0.000 0.549 344 M N 4.158 123.784 119.600 0.044 0.000 2.550 344 M HA 0.365 4.848 4.480 0.004 0.000 0.292 344 M C -0.661 175.764 176.300 0.208 0.000 1.221 344 M CA -0.642 54.587 55.300 -0.118 0.000 0.873 344 M CB 2.480 34.610 32.600 -0.783 0.000 1.727 344 M HN 0.652 nan 8.290 nan 0.000 0.459 345 H N -0.221 118.876 119.070 0.045 0.000 2.961 345 H HA 0.688 5.247 4.556 0.004 0.000 0.371 345 H C -3.289 171.664 175.328 -0.624 0.000 1.190 345 H CA -1.788 54.148 56.048 -0.186 0.000 1.138 345 H CB 1.835 31.559 29.762 -0.064 0.000 1.816 345 H HN 0.283 nan 8.280 nan 0.000 0.551 346 P HA 0.072 nan 4.420 nan 0.000 0.282 346 P C -0.495 176.551 177.300 -0.424 0.000 1.287 346 P CA -0.104 62.283 63.100 -1.188 0.000 0.792 346 P CB 0.782 31.760 31.700 -1.203 0.000 1.163 347 D N -2.496 117.721 120.400 -0.305 0.000 2.723 347 D HA -0.128 4.515 4.640 0.004 0.000 0.236 347 D C 0.730 176.995 176.300 -0.058 0.000 1.138 347 D CA 1.269 55.201 54.000 -0.113 0.000 0.676 347 D CB -1.938 38.828 40.800 -0.057 0.000 1.069 347 D HN 0.637 nan 8.370 nan 0.000 0.430 348 G N 0.458 109.194 108.800 -0.107 0.000 2.491 348 G HA2 0.384 4.347 3.960 0.004 0.000 0.242 348 G HA3 0.384 4.347 3.960 0.004 0.000 0.242 348 G C 0.461 175.349 174.900 -0.019 0.000 1.266 348 G CA 0.215 45.267 45.100 -0.081 0.000 0.844 348 G HN 0.432 nan 8.290 nan 0.000 0.571 349 K N -0.004 120.381 120.400 -0.024 0.000 2.680 349 K HA 0.416 4.739 4.320 0.004 0.000 0.295 349 K C -1.079 175.531 176.600 0.016 0.000 1.052 349 K CA -1.043 55.260 56.287 0.025 0.000 0.863 349 K CB 0.848 33.356 32.500 0.014 0.000 1.549 349 K HN 0.339 nan 8.250 nan 0.000 0.391 350 E N 0.206 120.445 120.200 0.065 0.000 2.585 350 E HA 0.221 4.574 4.350 0.004 0.000 0.252 350 E C 0.775 177.393 176.600 0.030 0.000 0.981 350 E CA 2.309 58.757 56.400 0.078 0.000 0.943 350 E CB -0.202 29.550 29.700 0.087 0.000 0.923 350 E HN 0.855 nan 8.360 nan 0.000 0.486 351 G N 2.957 111.794 108.800 0.063 0.000 2.179 351 G HA2 -0.268 3.695 3.960 0.004 0.000 0.220 351 G HA3 -0.268 3.695 3.960 0.004 0.000 0.220 351 G C 0.735 175.444 174.900 -0.318 0.000 0.990 351 G CA 0.507 45.591 45.100 -0.026 0.000 0.646 351 G HN 0.892 nan 8.290 nan 0.000 0.517 352 T N -1.514 112.764 114.554 -0.461 0.000 3.134 352 T HA 0.230 4.583 4.350 0.004 0.000 0.260 352 T C 1.772 176.100 174.700 -0.619 0.000 1.027 352 T CA 0.892 62.313 62.100 -1.132 0.000 0.913 352 T CB -0.501 67.674 68.868 -1.156 0.000 1.046 352 T HN 0.713 nan 8.240 nan 0.000 0.553 353 H N 1.152 119.989 119.070 -0.389 0.000 2.546 353 H HA 0.232 4.787 4.556 -0.002 0.000 0.277 353 H C 0.881 176.145 175.328 -0.106 0.000 1.004 353 H CA 0.423 56.295 56.048 -0.293 0.000 1.231 353 H CB -0.111 29.075 29.762 -0.961 0.000 1.382 353 H HN 0.408 nan 8.280 nan 0.000 0.580 354 K N 0.352 120.521 120.400 -0.386 0.000 2.455 354 K HA 0.160 4.483 4.320 0.004 0.000 0.206 354 K C -0.637 175.931 176.600 -0.053 0.000 1.027 354 K CA -0.534 55.565 56.287 -0.313 0.000 1.113 354 K CB 0.497 32.710 32.500 -0.479 0.000 0.850 354 K HN -0.068 nan 8.250 nan 0.000 0.503 355 F N 2.439 122.168 119.950 -0.369 0.000 2.506 355 F HA 0.142 4.670 4.527 0.001 0.000 0.351 355 F C -1.730 173.874 175.800 -0.326 0.000 1.136 355 F CA -2.919 54.821 58.000 -0.434 0.000 1.298 355 F CB -0.117 38.381 39.000 -0.838 0.000 1.145 355 F HN -0.070 nan 8.300 nan 0.000 0.593 356 P HA 0.105 nan 4.420 nan 0.000 0.268 356 P C -1.084 176.150 177.300 -0.110 0.000 1.208 356 P CA -0.291 62.716 63.100 -0.155 0.000 0.777 356 P CB 0.384 31.978 31.700 -0.177 0.000 0.875 357 A N 2.272 124.991 122.820 -0.168 0.000 2.491 357 A HA 0.378 4.701 4.320 0.004 0.000 0.261 357 A C 1.488 179.108 177.584 0.059 0.000 1.101 357 A CA 0.402 52.422 52.037 -0.029 0.000 0.772 357 A CB -0.492 18.411 19.000 -0.162 0.000 1.043 357 A HN 0.586 nan 8.150 nan 0.000 0.501 358 A N 2.719 125.646 122.820 0.177 0.000 1.929 358 A HA 0.164 4.486 4.320 0.004 0.000 0.216 358 A C 0.839 178.612 177.584 0.314 0.000 1.176 358 A CA 1.211 53.382 52.037 0.223 0.000 0.628 358 A CB -0.020 19.125 19.000 0.242 0.000 0.816 358 A HN 0.832 nan 8.150 nan 0.000 0.444 359 E N -1.627 118.805 120.200 0.386 0.000 2.429 359 E HA 0.572 4.924 4.350 0.004 0.000 0.276 359 E C -1.596 175.213 176.600 0.348 0.000 0.953 359 E CA -0.712 55.917 56.400 0.381 0.000 0.787 359 E CB 1.928 31.934 29.700 0.509 0.000 1.307 359 E HN 0.256 nan 8.360 nan 0.000 0.458 360 I N 1.466 122.240 120.570 0.341 0.000 2.336 360 I HA 0.326 4.498 4.170 0.004 0.000 0.292 360 I C -0.832 175.513 176.117 0.380 0.000 0.991 360 I CA -0.696 60.786 61.300 0.303 0.000 1.227 360 I CB 0.601 38.716 38.000 0.191 0.000 1.366 360 I HN 0.240 nan 8.210 nan 0.000 0.466 361 W N 5.519 126.798 121.300 -0.034 0.000 2.496 361 W HA 0.541 5.206 4.660 0.008 0.000 0.327 361 W C -0.546 175.863 176.519 -0.183 0.000 1.086 361 W CA -1.007 56.270 57.345 -0.114 0.000 1.222 361 W CB 1.197 30.580 29.460 -0.129 0.000 1.304 361 W HN 0.009 nan 8.180 nan 0.000 0.547 362 V N 5.772 125.660 119.914 -0.044 0.000 2.378 362 V HA 0.418 4.541 4.120 0.004 0.000 0.288 362 V C -0.024 175.945 176.094 -0.209 0.000 1.016 362 V CA -0.917 61.198 62.300 -0.308 0.000 0.840 362 V CB 0.958 32.567 31.823 -0.357 0.000 0.994 362 V HN 0.331 nan 8.190 nan 0.000 0.431 363 M N 3.347 122.829 119.600 -0.198 0.000 2.364 363 M HA 0.458 4.940 4.480 0.004 0.000 0.334 363 M C -0.476 175.770 176.300 -0.090 0.000 1.107 363 M CA -0.729 54.539 55.300 -0.054 0.000 0.988 363 M CB 1.558 34.224 32.600 0.110 0.000 1.673 363 M HN 0.573 nan 8.290 nan 0.000 0.441 364 D N 2.376 122.727 120.400 -0.081 0.000 2.336 364 D HA 0.122 4.765 4.640 0.004 0.000 0.249 364 D C 0.913 177.143 176.300 -0.117 0.000 1.213 364 D CA 0.155 54.097 54.000 -0.097 0.000 0.870 364 D CB 1.207 41.943 40.800 -0.107 0.000 1.076 364 D HN 0.762 nan 8.370 nan 0.000 0.483 365 T N 0.674 115.168 114.554 -0.101 0.000 3.085 365 T HA -0.020 4.333 4.350 0.004 0.000 0.263 365 T C 1.797 176.369 174.700 -0.213 0.000 1.127 365 T CA 1.234 63.255 62.100 -0.132 0.000 1.103 365 T CB 0.064 68.812 68.868 -0.201 0.000 0.921 365 T HN 0.372 nan 8.240 nan 0.000 0.510 366 K N 1.911 122.210 120.400 -0.169 0.000 2.067 366 K HA 0.069 4.392 4.320 0.004 0.000 0.203 366 K C 2.547 179.009 176.600 -0.230 0.000 1.048 366 K CA 1.633 57.823 56.287 -0.162 0.000 0.954 366 K CB -1.568 30.873 32.500 -0.099 0.000 0.737 366 K HN 0.676 nan 8.250 nan 0.000 0.444 367 T N -1.786 112.633 114.554 -0.224 0.000 3.067 367 T HA 0.081 4.433 4.350 0.004 0.000 0.261 367 T C 0.741 175.232 174.700 -0.349 0.000 1.110 367 T CA 0.853 62.813 62.100 -0.233 0.000 1.113 367 T CB -0.344 68.427 68.868 -0.161 0.000 0.917 367 T HN 0.556 nan 8.240 nan 0.000 0.499 368 K N 0.716 120.801 120.400 -0.525 0.000 3.129 368 K HA -0.131 4.192 4.320 0.004 0.000 0.273 368 K C -0.672 175.728 176.600 -0.332 0.000 1.123 368 K CA 0.480 56.238 56.287 -0.882 0.000 0.800 368 K CB -1.256 30.491 32.500 -1.253 0.000 1.238 368 K HN 0.487 nan 8.250 nan 0.000 0.492 369 Q N 0.637 120.330 119.800 -0.179 0.000 2.345 369 Q HA 0.320 4.662 4.340 0.004 0.000 0.268 369 Q C -0.253 175.713 176.000 -0.057 0.000 1.054 369 Q CA -0.780 54.971 55.803 -0.087 0.000 0.835 369 Q CB 1.851 30.523 28.738 -0.111 0.000 1.339 369 Q HN 0.207 nan 8.270 nan 0.000 0.447 370 R N 1.035 121.490 120.500 -0.074 0.000 2.401 370 R HA 0.146 4.489 4.340 0.004 0.000 0.299 370 R C 0.849 177.048 176.300 -0.169 0.000 1.064 370 R CA 0.126 56.141 56.100 -0.141 0.000 1.000 370 R CB 0.370 30.495 30.300 -0.291 0.000 0.973 370 R HN 0.554 nan 8.270 nan 0.000 0.438 371 V N 0.944 120.762 119.914 -0.159 0.000 3.661 371 V HA 0.515 4.638 4.120 0.004 0.000 0.271 371 V C 0.256 176.261 176.094 -0.148 0.000 1.315 371 V CA 0.633 62.847 62.300 -0.143 0.000 1.072 371 V CB 0.156 31.907 31.823 -0.119 0.000 0.830 371 V HN 0.699 nan 8.190 nan 0.000 0.443 372 A N 1.216 123.931 122.820 -0.176 0.000 2.608 372 A HA 0.879 5.202 4.320 0.004 0.000 0.292 372 A C -0.792 176.672 177.584 -0.199 0.000 1.066 372 A CA -0.821 51.122 52.037 -0.156 0.000 0.676 372 A CB 1.487 20.434 19.000 -0.089 0.000 1.277 372 A HN 0.659 nan 8.150 nan 0.000 0.413 373 R N 0.701 121.094 120.500 -0.178 0.000 2.548 373 R HA 0.791 5.134 4.340 0.004 0.000 0.280 373 R C -1.246 175.046 176.300 -0.013 0.000 1.061 373 R CA -0.522 55.493 56.100 -0.143 0.000 0.915 373 R CB 1.143 31.189 30.300 -0.424 0.000 1.210 373 R HN 1.231 nan 8.270 nan 0.000 0.442 374 I N -1.876 118.748 120.570 0.090 0.000 3.074 374 I HA 0.632 4.805 4.170 0.004 0.000 0.310 374 I C -2.816 173.402 176.117 0.169 0.000 1.153 374 I CA -3.358 58.008 61.300 0.111 0.000 0.993 374 I CB 2.613 40.676 38.000 0.105 0.000 1.237 374 I HN 0.333 nan 8.210 nan 0.000 0.443 375 P HA 0.107 nan 4.420 nan 0.000 0.266 375 P C 0.641 178.059 177.300 0.197 0.000 1.195 375 P CA 0.198 63.406 63.100 0.181 0.000 0.768 375 P CB 0.787 32.578 31.700 0.150 0.000 0.838 376 G N 3.008 111.920 108.800 0.187 0.000 2.623 376 G HA2 -0.131 3.832 3.960 0.004 0.000 0.214 376 G HA3 -0.131 3.832 3.960 0.004 0.000 0.214 376 G C 0.419 175.370 174.900 0.084 0.000 1.138 376 G CA -0.211 44.982 45.100 0.155 0.000 0.794 376 G HN 0.538 nan 8.290 nan 0.000 0.535 377 R N 0.017 120.568 120.500 0.084 0.000 3.627 377 R HA -0.161 4.181 4.340 0.004 0.000 0.281 377 R C -0.123 176.161 176.300 -0.027 0.000 1.140 377 R CA 0.554 56.682 56.100 0.046 0.000 0.761 377 R CB -1.955 28.398 30.300 0.089 0.000 1.181 377 R HN 0.346 nan 8.270 nan 0.000 0.472 378 D N -2.676 117.690 120.400 -0.058 0.000 2.882 378 D HA -0.205 4.438 4.640 0.004 0.000 0.229 378 D C 0.322 176.499 176.300 -0.204 0.000 1.167 378 D CA 1.701 55.630 54.000 -0.119 0.000 0.759 378 D CB -1.028 39.714 40.800 -0.097 0.000 1.088 378 D HN 0.686 nan 8.370 nan 0.000 0.425 379 A N -0.379 122.251 122.820 -0.317 0.000 2.386 379 A HA 0.510 4.832 4.320 0.004 0.000 0.248 379 A C 1.375 178.488 177.584 -0.786 0.000 1.082 379 A CA -0.060 51.667 52.037 -0.517 0.000 0.789 379 A CB 0.527 19.173 19.000 -0.589 0.000 1.025 379 A HN 0.259 nan 8.150 nan 0.000 0.490 380 L N 0.425 121.361 121.223 -0.478 0.000 2.653 380 L HA 0.202 4.545 4.340 0.004 0.000 0.230 380 L C 0.519 177.477 176.870 0.148 0.000 1.055 380 L CA 0.427 55.161 54.840 -0.176 0.000 0.880 380 L CB 0.433 42.517 42.059 0.041 0.000 1.195 380 L HN 0.617 nan 8.230 nan 0.000 0.492 381 S N 0.205 116.036 115.700 0.218 0.000 2.595 381 S HA 0.801 5.273 4.470 0.004 0.000 0.281 381 S C -0.678 174.181 174.600 0.432 0.000 1.117 381 S CA -0.633 57.791 58.200 0.375 0.000 0.873 381 S CB 2.518 65.808 63.200 0.149 0.000 1.108 381 S HN 0.168 nan 8.310 nan 0.000 0.477 382 M N -0.007 119.767 119.600 0.291 0.000 2.716 382 M HA 0.854 5.337 4.480 0.004 0.000 0.278 382 M C -1.034 175.320 176.300 0.089 0.000 1.281 382 M CA -0.552 54.851 55.300 0.172 0.000 0.814 382 M CB 2.046 34.657 32.600 0.019 0.000 1.719 382 M HN 0.514 nan 8.290 nan 0.000 0.457 383 T N 0.579 115.179 114.554 0.076 0.000 2.885 383 T HA 0.688 5.041 4.350 0.004 0.000 0.322 383 T C -1.946 172.841 174.700 0.145 0.000 1.387 383 T CA -0.639 61.523 62.100 0.104 0.000 1.041 383 T CB 1.657 70.599 68.868 0.124 0.000 1.287 383 T HN 0.608 nan 8.240 nan 0.000 0.491 384 I N 3.061 123.708 120.570 0.129 0.000 2.474 384 I HA 0.443 4.615 4.170 0.004 0.000 0.294 384 I C -0.139 175.990 176.117 0.020 0.000 1.005 384 I CA -0.730 60.605 61.300 0.059 0.000 1.113 384 I CB 1.843 39.839 38.000 -0.006 0.000 1.289 384 I HN 0.711 nan 8.210 nan 0.000 0.436 385 D N 5.453 125.728 120.400 -0.208 0.000 2.349 385 D HA 0.178 4.821 4.640 0.004 0.000 0.232 385 D C 0.520 176.681 176.300 -0.232 0.000 1.071 385 D CA -0.349 53.375 54.000 -0.460 0.000 0.832 385 D CB 1.725 41.760 40.800 -1.276 0.000 1.086 385 D HN 0.366 nan 8.370 nan 0.000 0.504 386 Q N 2.447 122.159 119.800 -0.147 0.000 2.230 386 Q HA -0.110 4.233 4.340 0.004 0.000 0.202 386 Q C 1.351 177.296 176.000 -0.092 0.000 0.963 386 Q CA 1.075 56.812 55.803 -0.109 0.000 0.866 386 Q CB 0.144 28.815 28.738 -0.113 0.000 0.931 386 Q HN 0.533 nan 8.270 nan 0.000 0.452 387 Q N 0.034 119.766 119.800 -0.114 0.000 2.245 387 Q HA 0.009 4.351 4.340 0.004 0.000 0.201 387 Q C 1.135 177.097 176.000 -0.064 0.000 0.955 387 Q CA 0.934 56.692 55.803 -0.075 0.000 0.870 387 Q CB 0.323 29.023 28.738 -0.063 0.000 0.945 387 Q HN 0.061 nan 8.270 nan 0.000 0.461 388 R N 0.054 120.483 120.500 -0.119 0.000 2.476 388 R HA 0.231 4.574 4.340 0.004 0.000 0.276 388 R C -0.737 175.529 176.300 -0.057 0.000 0.941 388 R CA -0.080 55.972 56.100 -0.080 0.000 1.088 388 R CB 0.402 30.638 30.300 -0.106 0.000 1.216 388 R HN 0.107 nan 8.270 nan 0.000 0.533 389 N N 1.035 119.715 118.700 -0.033 0.000 2.708 389 N HA -0.199 4.544 4.740 0.004 0.000 0.255 389 N C -1.087 174.395 175.510 -0.046 0.000 1.046 389 N CA 0.929 54.001 53.050 0.037 0.000 0.715 389 N CB -1.212 37.321 38.487 0.077 0.000 0.895 389 N HN 0.232 nan 8.380 nan 0.000 0.545 390 L N -0.254 120.905 121.223 -0.106 0.000 2.354 390 L HA 0.677 5.020 4.340 0.004 0.000 0.264 390 L C 0.177 177.026 176.870 -0.035 0.000 1.008 390 L CA -0.712 54.087 54.840 -0.069 0.000 0.819 390 L CB 2.314 44.307 42.059 -0.110 0.000 1.339 390 L HN 0.158 nan 8.230 nan 0.000 0.420 391 M N 2.861 122.484 119.600 0.038 0.000 2.326 391 M HA 0.565 5.047 4.480 0.004 0.000 0.306 391 M C -1.947 174.470 176.300 0.196 0.000 1.054 391 M CA -0.468 54.853 55.300 0.035 0.000 0.922 391 M CB 1.892 34.364 32.600 -0.214 0.000 1.632 391 M HN 0.469 nan 8.290 nan 0.000 0.436 392 L N 3.694 125.018 121.223 0.167 0.000 2.322 392 L HA 0.724 5.067 4.340 0.004 0.000 0.279 392 L C 0.169 177.141 176.870 0.170 0.000 1.036 392 L CA -0.673 54.235 54.840 0.113 0.000 0.807 392 L CB 1.921 43.922 42.059 -0.097 0.000 1.226 392 L HN 0.807 nan 8.230 nan 0.000 0.433 393 T N 0.404 115.099 114.554 0.235 0.000 2.916 393 T HA 0.778 5.131 4.350 0.004 0.000 0.292 393 T C -1.029 173.750 174.700 0.130 0.000 1.064 393 T CA -0.798 61.466 62.100 0.273 0.000 1.011 393 T CB 2.201 71.321 68.868 0.420 0.000 1.152 393 T HN 0.380 nan 8.240 nan 0.000 0.510 394 L N 1.961 123.234 121.223 0.083 0.000 2.505 394 L HA 0.576 4.919 4.340 0.004 0.000 0.266 394 L C -0.653 176.183 176.870 -0.058 0.000 0.954 394 L CA -0.343 54.495 54.840 -0.003 0.000 0.852 394 L CB 2.080 44.135 42.059 -0.006 0.000 1.282 394 L HN 0.882 nan 8.230 nan 0.000 0.403 395 D N 2.025 122.380 120.400 -0.076 0.000 2.363 395 D HA 0.405 5.048 4.640 0.004 0.000 0.214 395 D C 1.106 177.346 176.300 -0.100 0.000 1.093 395 D CA 0.537 54.475 54.000 -0.104 0.000 0.837 395 D CB 0.761 41.506 40.800 -0.092 0.000 0.948 395 D HN 0.955 nan 8.370 nan 0.000 0.507 396 G N -0.848 107.894 108.800 -0.095 0.000 2.339 396 G HA2 -0.172 3.791 3.960 0.004 0.000 0.209 396 G HA3 -0.172 3.791 3.960 0.004 0.000 0.209 396 G C 1.070 175.926 174.900 -0.074 0.000 1.015 396 G CA 0.060 45.098 45.100 -0.104 0.000 0.635 396 G HN 0.773 nan 8.290 nan 0.000 0.499 397 G N -0.344 108.419 108.800 -0.061 0.000 2.599 397 G HA2 0.345 4.307 3.960 0.004 0.000 0.196 397 G HA3 0.345 4.307 3.960 0.004 0.000 0.196 397 G C 0.119 174.987 174.900 -0.052 0.000 1.148 397 G CA 0.592 45.668 45.100 -0.041 0.000 0.809 397 G HN 0.455 nan 8.290 nan 0.000 0.764 398 N N 0.449 119.110 118.700 -0.065 0.000 2.314 398 N HA 0.551 5.293 4.740 0.004 0.000 0.304 398 N C -1.334 174.126 175.510 -0.083 0.000 1.073 398 N CA -0.255 52.746 53.050 -0.081 0.000 0.822 398 N CB 3.026 41.474 38.487 -0.065 0.000 1.280 398 N HN -0.137 nan 8.380 nan 0.000 0.489 399 V N 2.246 122.091 119.914 -0.115 0.000 2.384 399 V HA 0.318 4.441 4.120 0.004 0.000 0.287 399 V C -0.177 175.870 176.094 -0.078 0.000 1.020 399 V CA -0.870 61.372 62.300 -0.097 0.000 0.850 399 V CB 1.209 32.940 31.823 -0.153 0.000 0.987 399 V HN 0.538 nan 8.190 nan 0.000 0.436 400 N N 3.444 122.128 118.700 -0.028 0.000 2.438 400 N HA 0.473 5.215 4.740 0.004 0.000 0.282 400 N C -0.808 174.654 175.510 -0.080 0.000 1.037 400 N CA -0.329 52.672 53.050 -0.082 0.000 0.942 400 N CB 2.474 40.948 38.487 -0.021 0.000 1.136 400 N HN 0.365 nan 8.380 nan 0.000 0.481 401 V N 3.290 123.098 119.914 -0.177 0.000 2.370 401 V HA 0.348 4.470 4.120 0.004 0.000 0.283 401 V C -0.838 175.135 176.094 -0.202 0.000 1.023 401 V CA -0.563 61.693 62.300 -0.073 0.000 0.857 401 V CB -0.086 31.756 31.823 0.031 0.000 0.985 401 V HN 0.496 nan 8.190 nan 0.000 0.443 402 Y N 1.756 122.080 120.300 0.039 0.000 2.429 402 Y HA 0.479 5.031 4.550 0.004 0.000 0.342 402 Y C 0.136 176.042 175.900 0.009 0.000 1.004 402 Y CA -1.058 57.058 58.100 0.026 0.000 1.075 402 Y CB 1.603 40.070 38.460 0.013 0.000 1.214 402 Y HN 0.645 nan 8.280 nan 0.000 0.455 403 D N 3.667 124.168 120.400 0.167 0.000 2.316 403 D HA 0.186 4.829 4.640 0.004 0.000 0.245 403 D C 0.096 176.436 176.300 0.067 0.000 1.171 403 D CA -0.220 53.835 54.000 0.091 0.000 0.856 403 D CB 0.567 41.411 40.800 0.073 0.000 1.090 403 D HN 0.580 nan 8.370 nan 0.000 0.476 404 I N 1.068 121.629 120.570 -0.015 0.000 3.654 404 I HA 0.204 4.377 4.170 0.004 0.000 0.337 404 I C 0.960 176.981 176.117 -0.161 0.000 1.568 404 I CA -0.479 60.775 61.300 -0.077 0.000 1.115 404 I CB 0.208 38.084 38.000 -0.206 0.000 1.300 404 I HN 0.199 nan 8.210 nan 0.000 0.471 405 S N -0.548 115.101 115.700 -0.085 0.000 2.481 405 S HA 0.103 4.576 4.470 0.004 0.000 0.231 405 S C 0.862 175.427 174.600 -0.057 0.000 0.996 405 S CA 0.300 58.455 58.200 -0.075 0.000 0.942 405 S CB -0.223 62.971 63.200 -0.009 0.000 0.768 405 S HN 0.585 nan 8.310 nan 0.000 0.520 406 Q N 0.343 120.121 119.800 -0.037 0.000 2.359 406 Q HA 0.433 4.776 4.340 0.004 0.000 0.275 406 Q C -2.270 173.720 176.000 -0.016 0.000 1.082 406 Q CA -2.339 53.451 55.803 -0.021 0.000 0.849 406 Q CB 0.936 29.672 28.738 -0.002 0.000 1.377 406 Q HN -0.020 nan 8.270 nan 0.000 0.452 407 P HA -0.182 nan 4.420 nan 0.000 0.216 407 P C -0.115 177.180 177.300 -0.008 0.000 1.153 407 P CA 1.341 64.424 63.100 -0.029 0.000 0.858 407 P CB 0.327 32.000 31.700 -0.046 0.000 0.789 408 E N 0.372 120.573 120.200 0.002 0.000 2.180 408 E HA 0.163 4.516 4.350 0.004 0.000 0.283 408 E C -2.245 174.393 176.600 0.062 0.000 1.061 408 E CA -2.638 53.776 56.400 0.023 0.000 0.861 408 E CB 0.291 30.001 29.700 0.016 0.000 1.056 408 E HN 0.053 nan 8.360 nan 0.000 0.407 409 P HA 0.051 nan 4.420 nan 0.000 0.269 409 P C -1.217 176.202 177.300 0.198 0.000 1.209 409 P CA -0.060 63.118 63.100 0.131 0.000 0.776 409 P CB 0.555 32.281 31.700 0.043 0.000 0.876 410 K N 2.206 122.747 120.400 0.234 0.000 2.323 410 K HA 0.379 4.702 4.320 0.004 0.000 0.259 410 K C -0.672 176.042 176.600 0.190 0.000 0.947 410 K CA -1.020 55.381 56.287 0.189 0.000 0.819 410 K CB 1.584 34.144 32.500 0.101 0.000 1.109 410 K HN 0.336 nan 8.250 nan 0.000 0.429 411 L N 4.486 125.764 121.223 0.090 0.000 2.361 411 L HA 0.158 4.501 4.340 0.004 0.000 0.278 411 L C 0.651 177.438 176.870 -0.137 0.000 1.113 411 L CA 0.389 55.090 54.840 -0.230 0.000 0.849 411 L CB 0.185 42.105 42.059 -0.232 0.000 1.155 411 L HN 0.689 nan 8.230 nan 0.000 0.452 412 L N 4.747 125.872 121.223 -0.162 0.000 2.286 412 L HA 0.292 4.634 4.340 0.004 0.000 0.203 412 L C 0.759 177.589 176.870 -0.067 0.000 1.068 412 L CA 0.204 55.005 54.840 -0.064 0.000 0.811 412 L CB -0.234 41.822 42.059 -0.005 0.000 0.989 412 L HN 0.787 nan 8.230 nan 0.000 0.467 413 R N -1.580 118.855 120.500 -0.108 0.000 2.774 413 R HA 0.407 4.750 4.340 0.004 0.000 0.279 413 R C -1.559 174.674 176.300 -0.112 0.000 1.022 413 R CA -0.716 55.335 56.100 -0.082 0.000 0.855 413 R CB 1.144 31.422 30.300 -0.036 0.000 1.279 413 R HN -0.311 nan 8.270 nan 0.000 0.485 414 T N 1.753 116.255 114.554 -0.086 0.000 2.824 414 T HA 0.501 4.853 4.350 0.004 0.000 0.282 414 T C -0.229 174.424 174.700 -0.078 0.000 0.993 414 T CA -0.636 61.412 62.100 -0.087 0.000 0.967 414 T CB 1.018 69.841 68.868 -0.074 0.000 0.960 414 T HN 0.376 nan 8.240 nan 0.000 0.441 415 I N 3.556 124.062 120.570 -0.107 0.000 2.306 415 I HA 0.240 4.413 4.170 0.004 0.000 0.288 415 I C 0.366 176.393 176.117 -0.149 0.000 1.036 415 I CA -0.739 60.474 61.300 -0.146 0.000 1.221 415 I CB 0.729 38.571 38.000 -0.263 0.000 1.385 415 I HN 0.418 nan 8.210 nan 0.000 0.472 416 E N 4.944 125.088 120.200 -0.094 0.000 2.283 416 E HA 0.271 4.624 4.350 0.004 0.000 0.278 416 E C 0.904 177.468 176.600 -0.061 0.000 1.027 416 E CA -0.112 56.246 56.400 -0.070 0.000 0.843 416 E CB 1.443 31.118 29.700 -0.042 0.000 1.062 416 E HN 0.872 nan 8.360 nan 0.000 0.401 417 G N 2.338 111.109 108.800 -0.048 0.000 2.221 417 G HA2 -0.325 3.638 3.960 0.004 0.000 0.265 417 G HA3 -0.325 3.638 3.960 0.004 0.000 0.265 417 G C 0.912 175.826 174.900 0.023 0.000 1.041 417 G CA 0.432 45.525 45.100 -0.011 0.000 0.807 417 G HN 0.612 nan 8.290 nan 0.000 0.502 418 A N -1.360 121.428 122.820 -0.055 0.000 2.067 418 A HA 0.665 4.988 4.320 0.004 0.000 0.219 418 A C 1.523 179.282 177.584 0.292 0.000 1.158 418 A CA 2.132 54.145 52.037 -0.041 0.000 0.661 418 A CB 0.029 18.804 19.000 -0.374 0.000 0.801 418 A HN 2.396 nan 8.150 nan 0.000 0.452 419 A N -1.833 121.092 122.820 0.175 0.000 2.601 419 A HA 0.603 4.926 4.320 0.004 0.000 0.291 419 A C 0.095 177.736 177.584 0.094 0.000 1.075 419 A CA -0.105 52.051 52.037 0.197 0.000 0.671 419 A CB 0.244 19.296 19.000 0.086 0.000 1.277 419 A HN 0.089 nan 8.150 nan 0.000 0.417 420 E N -0.157 120.093 120.200 0.083 0.000 2.140 420 E HA 0.312 4.665 4.350 0.004 0.000 0.191 420 E C 0.539 177.141 176.600 0.002 0.000 0.973 420 E CA 1.024 57.450 56.400 0.042 0.000 0.829 420 E CB 0.344 30.081 29.700 0.062 0.000 0.781 420 E HN 0.860 nan 8.360 nan 0.000 0.466 421 A N 1.258 124.067 122.820 -0.018 0.000 3.158 421 A HA 0.304 4.627 4.320 0.004 0.000 0.302 421 A C -0.800 176.722 177.584 -0.104 0.000 1.162 421 A CA -0.427 51.573 52.037 -0.061 0.000 0.824 421 A CB 1.050 20.035 19.000 -0.025 0.000 1.322 421 A HN -0.002 nan 8.150 nan 0.000 0.510 422 S N 1.075 116.708 115.700 -0.113 0.000 2.473 422 S HA 0.705 5.177 4.470 0.004 0.000 0.307 422 S C 0.179 174.675 174.600 -0.174 0.000 1.094 422 S CA -0.486 57.634 58.200 -0.133 0.000 1.070 422 S CB 0.731 63.880 63.200 -0.086 0.000 1.019 422 S HN 0.574 nan 8.310 nan 0.000 0.480 423 L N 3.801 124.890 121.223 -0.223 0.000 3.014 423 L HA 0.461 4.804 4.340 0.004 0.000 0.263 423 L C 0.301 177.080 176.870 -0.152 0.000 1.207 423 L CA 0.014 54.703 54.840 -0.252 0.000 1.017 423 L CB 0.324 42.092 42.059 -0.484 0.000 1.360 423 L HN 0.619 nan 8.230 nan 0.000 0.560 424 Q N 0.960 120.696 119.800 -0.107 0.000 2.281 424 Q HA 0.448 4.791 4.340 0.004 0.000 0.263 424 Q C -2.029 173.956 176.000 -0.024 0.000 0.989 424 Q CA -0.151 55.623 55.803 -0.048 0.000 0.852 424 Q CB 3.568 32.274 28.738 -0.053 0.000 1.337 424 Q HN -0.057 nan 8.270 nan 0.000 0.418 425 V N 3.606 123.517 119.914 -0.006 0.000 2.823 425 V HA 0.646 4.768 4.120 0.004 0.000 0.312 425 V C -1.631 174.458 176.094 -0.008 0.000 1.072 425 V CA -0.137 62.152 62.300 -0.019 0.000 0.937 425 V CB 2.374 34.155 31.823 -0.070 0.000 1.013 425 V HN 0.920 nan 8.190 nan 0.000 0.430 426 Q N 3.926 123.729 119.800 0.006 0.000 2.345 426 Q HA 0.491 4.834 4.340 0.004 0.000 0.275 426 Q C -1.679 174.358 176.000 0.062 0.000 1.063 426 Q CA -0.488 55.355 55.803 0.067 0.000 0.819 426 Q CB 2.957 31.768 28.738 0.122 0.000 1.356 426 Q HN 0.699 nan 8.270 nan 0.000 0.418 427 F N 0.916 120.936 119.950 0.117 0.000 2.410 427 F HA 0.088 4.618 4.527 0.005 0.000 0.334 427 F C 1.045 176.998 175.800 0.255 0.000 1.134 427 F CA -0.101 57.986 58.000 0.145 0.000 1.227 427 F CB 0.544 39.578 39.000 0.057 0.000 1.194 427 F HN 0.446 nan 8.300 nan 0.000 0.571 428 H N 4.399 123.753 119.070 0.474 0.000 2.929 428 H HA 0.092 4.651 4.556 0.005 0.000 0.317 428 H C -2.204 173.279 175.328 0.258 0.000 1.031 428 H CA -1.536 54.757 56.048 0.409 0.000 1.466 428 H CB 0.799 30.784 29.762 0.370 0.000 1.482 428 H HN 0.204 nan 8.280 nan 0.000 0.561 429 P HA -0.005 nan 4.420 nan 0.000 0.268 429 P C -0.750 176.680 177.300 0.217 0.000 1.204 429 P CA -0.084 63.099 63.100 0.137 0.000 0.768 429 P CB 0.826 32.536 31.700 0.017 0.000 0.842 430 V N 3.169 123.157 119.914 0.124 0.000 2.448 430 V HA 0.592 4.714 4.120 0.004 0.000 0.295 430 V C 1.081 177.202 176.094 0.046 0.000 1.025 430 V CA 0.552 62.907 62.300 0.092 0.000 0.859 430 V CB 0.695 32.560 31.823 0.070 0.000 0.988 430 V HN 1.032 nan 8.190 nan 0.000 0.431 431 G N 4.057 112.884 108.800 0.044 0.000 2.611 431 G HA2 0.127 4.090 3.960 0.004 0.000 0.301 431 G HA3 0.127 4.090 3.960 0.004 0.000 0.301 431 G C 1.062 175.974 174.900 0.019 0.000 1.233 431 G CA 0.598 45.714 45.100 0.026 0.000 0.993 431 G HN 2.390 nan 8.290 nan 0.000 0.553 432 G N -2.871 105.934 108.800 0.009 0.000 2.175 432 G HA2 -0.002 3.961 3.960 0.004 0.000 0.244 432 G HA3 -0.002 3.961 3.960 0.004 0.000 0.244 432 G C 0.817 175.724 174.900 0.012 0.000 0.982 432 G CA 1.498 46.602 45.100 0.007 0.000 0.641 432 G HN 1.895 nan 8.290 nan 0.000 0.527 433 T N 0.000 114.562 114.554 0.013 0.000 3.816 433 T HA 0.000 4.353 4.350 0.004 0.000 0.228 433 T CA 0.000 62.109 62.100 0.015 0.000 1.349 433 T CB 0.000 68.876 68.868 0.014 0.000 0.612 433 T HN 0.000 nan 8.240 nan 0.000 0.658