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 2obm_1_A DATA FIRST_RESID 102 DATA SEQUENCE HKIRVGDALL GRLIDGIGRP MESNIVAPYL PFERSLYAEP PXXXXRQVID DATA SEQUENCE QPFILGVRAI DGLLTCGIGQ RIGIFAGSGV GKSTLLGMIC NGASADIIVL DATA SEQUENCE ALIGERGREV NEFLALLPQS TLSKCVLVVT TSDRPALERM KAAFTATTIA DATA SEQUENCE EYFRDQGKNV LLMMDSVTRY ARAARDVGLA SGEPDVRGGF PPSVFSSLPK DATA SEQUENCE LLERAGPAPK GSITAIYTVL LESDNVNDPI GDEVRSILDG HIVLTRELAE DATA SEQUENCE ENHFPAIDIG LSASRVMHNV VTSEHLRAAA ECKKLIATYK NPELLIRIGE DATA SEQUENCE YXMGQDPEAD KAIKNRKLIQ NFIQQSTKDI SSYEKTIESL FKVVA 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 102 H HA 0.000 nan 4.556 nan 0.000 0.296 102 H C 0.000 175.307 175.328 -0.036 0.000 0.993 102 H CA 0.000 55.999 56.048 -0.082 0.000 1.023 102 H CB 0.000 29.715 29.762 -0.078 0.000 1.292 103 K N 5.115 125.523 120.400 0.014 0.000 2.259 103 K HA 0.503 4.838 4.320 0.025 0.000 0.252 103 K C -0.510 176.161 176.600 0.118 0.000 0.936 103 K CA -0.948 55.383 56.287 0.073 0.000 0.810 103 K CB 2.176 34.679 32.500 0.004 0.000 1.143 103 K HN 0.506 nan 8.250 nan 0.000 0.427 104 I N -1.109 119.542 120.570 0.134 0.000 2.797 104 I HA 0.535 4.721 4.170 0.025 0.000 0.307 104 I C -0.546 175.593 176.117 0.038 0.000 1.033 104 I CA -1.245 60.121 61.300 0.111 0.000 1.071 104 I CB 1.759 39.835 38.000 0.127 0.000 1.255 104 I HN 0.324 nan 8.210 nan 0.000 0.445 105 R N 3.491 123.993 120.500 0.003 0.000 2.312 105 R HA 0.671 5.026 4.340 0.025 0.000 0.311 105 R C -0.608 175.634 176.300 -0.097 0.000 1.004 105 R CA -0.700 55.367 56.100 -0.054 0.000 0.902 105 R CB 1.832 32.083 30.300 -0.080 0.000 1.073 105 R HN 0.695 nan 8.270 nan 0.000 0.457 106 V N -1.192 118.624 119.914 -0.163 0.000 3.141 106 V HA 1.025 5.160 4.120 0.025 0.000 0.312 106 V C -0.073 175.746 176.094 -0.458 0.000 1.157 106 V CA -0.592 61.524 62.300 -0.306 0.000 1.041 106 V CB 2.113 33.697 31.823 -0.398 0.000 1.071 106 V HN 0.929 nan 8.190 nan 0.000 0.441 107 G N 0.531 108.940 108.800 -0.653 0.000 2.316 107 G HA2 0.358 4.333 3.960 0.025 0.000 0.296 107 G HA3 0.358 4.333 3.960 0.025 0.000 0.296 107 G C -0.752 174.020 174.900 -0.213 0.000 1.399 107 G CA 0.075 44.883 45.100 -0.486 0.000 0.833 107 G HN 0.645 nan 8.290 nan 0.000 0.565 108 D N 0.151 120.605 120.400 0.090 0.000 2.263 108 D HA 0.015 4.670 4.640 0.025 0.000 0.208 108 D C 2.508 178.966 176.300 0.263 0.000 0.971 108 D CA 1.513 55.711 54.000 0.330 0.000 0.867 108 D CB -0.077 40.912 40.800 0.315 0.000 0.929 108 D HN 0.651 nan 8.370 nan 0.000 0.492 109 A N 0.065 122.959 122.820 0.123 0.000 2.248 109 A HA -0.015 4.320 4.320 0.025 0.000 0.210 109 A C 2.057 179.699 177.584 0.097 0.000 1.174 109 A CA 0.308 52.404 52.037 0.098 0.000 0.750 109 A CB -0.563 18.474 19.000 0.062 0.000 0.780 109 A HN 0.231 nan 8.150 nan 0.000 0.478 110 L N -0.563 120.743 121.223 0.139 0.000 2.291 110 L HA 0.045 4.400 4.340 0.025 0.000 0.214 110 L C 0.652 177.604 176.870 0.137 0.000 1.120 110 L CA -0.010 54.915 54.840 0.141 0.000 0.799 110 L CB -0.403 41.775 42.059 0.199 0.000 0.925 110 L HN 0.326 nan 8.230 nan 0.000 0.446 111 L N 0.330 121.648 121.223 0.158 0.000 2.485 111 L HA 0.051 4.406 4.340 0.025 0.000 0.275 111 L C 1.422 178.315 176.870 0.038 0.000 1.207 111 L CA 0.721 55.594 54.840 0.056 0.000 0.855 111 L CB 0.245 42.334 42.059 0.049 0.000 1.114 111 L HN 0.379 nan 8.230 nan 0.000 0.485 112 G N 2.487 111.292 108.800 0.009 0.000 2.168 112 G HA2 -0.273 3.703 3.960 0.025 0.000 0.263 112 G HA3 -0.273 3.703 3.960 0.025 0.000 0.263 112 G C 0.345 175.256 174.900 0.019 0.000 0.977 112 G CA 0.015 45.120 45.100 0.010 0.000 0.659 112 G HN 0.607 nan 8.290 nan 0.000 0.533 113 R N -0.743 119.775 120.500 0.029 0.000 2.664 113 R HA 0.646 5.001 4.340 0.025 0.000 0.286 113 R C -0.078 176.242 176.300 0.033 0.000 0.967 113 R CA -0.923 55.196 56.100 0.032 0.000 0.933 113 R CB 1.405 31.729 30.300 0.040 0.000 1.146 113 R HN 0.160 nan 8.270 nan 0.000 0.468 114 L N 3.635 124.876 121.223 0.031 0.000 2.290 114 L HA 0.368 4.723 4.340 0.025 0.000 0.284 114 L C -0.343 176.547 176.870 0.033 0.000 1.078 114 L CA -0.297 54.563 54.840 0.033 0.000 0.815 114 L CB 0.697 42.774 42.059 0.030 0.000 1.162 114 L HN 0.311 nan 8.230 nan 0.000 0.435 115 I N 2.647 123.239 120.570 0.037 0.000 2.533 115 I HA 0.239 4.424 4.170 0.025 0.000 0.290 115 I C -0.217 175.922 176.117 0.037 0.000 1.056 115 I CA -0.863 60.460 61.300 0.038 0.000 1.057 115 I CB 1.853 39.879 38.000 0.045 0.000 1.240 115 I HN 0.553 nan 8.210 nan 0.000 0.423 116 D N 3.964 124.386 120.400 0.037 0.000 2.414 116 D HA 0.152 4.807 4.640 0.025 0.000 0.259 116 D C 1.335 177.660 176.300 0.041 0.000 1.269 116 D CA -0.175 53.847 54.000 0.037 0.000 1.028 116 D CB 0.439 41.261 40.800 0.036 0.000 1.093 116 D HN 0.603 nan 8.370 nan 0.000 0.545 117 G N -0.953 107.871 108.800 0.040 0.000 2.509 117 G HA2 -0.085 3.891 3.960 0.025 0.000 0.218 117 G HA3 -0.085 3.891 3.960 0.025 0.000 0.218 117 G C 1.377 176.297 174.900 0.033 0.000 1.124 117 G CA 0.870 45.996 45.100 0.042 0.000 0.776 117 G HN 0.653 nan 8.290 nan 0.000 0.547 118 I N -3.813 116.777 120.570 0.034 0.000 3.927 118 I HA 0.540 4.725 4.170 0.025 0.000 0.332 118 I C 1.268 177.432 176.117 0.078 0.000 1.485 118 I CA 0.108 61.431 61.300 0.037 0.000 1.131 118 I CB 0.274 38.323 38.000 0.081 0.000 1.092 118 I HN 0.096 nan 8.210 nan 0.000 0.410 119 G N 1.978 110.814 108.800 0.060 0.000 2.157 119 G HA2 -0.257 3.718 3.960 0.025 0.000 0.239 119 G HA3 -0.257 3.718 3.960 0.025 0.000 0.239 119 G C 0.121 175.046 174.900 0.042 0.000 0.982 119 G CA -0.327 44.805 45.100 0.054 0.000 0.650 119 G HN 0.488 nan 8.290 nan 0.000 0.527 120 R N 1.056 121.583 120.500 0.044 0.000 2.297 120 R HA 0.500 4.855 4.340 0.025 0.000 0.308 120 R C -2.394 173.923 176.300 0.029 0.000 1.029 120 R CA -1.833 54.286 56.100 0.033 0.000 0.929 120 R CB 0.776 31.097 30.300 0.036 0.000 1.046 120 R HN 0.068 nan 8.270 nan 0.000 0.461 121 P HA -0.092 nan 4.420 nan 0.000 0.263 121 P C -0.099 177.214 177.300 0.023 0.000 1.175 121 P CA 0.777 63.891 63.100 0.023 0.000 0.761 121 P CB 0.545 32.257 31.700 0.019 0.000 0.794 122 M N 0.638 120.252 119.600 0.024 0.000 2.308 122 M HA 0.087 4.582 4.480 0.025 0.000 0.269 122 M C 0.553 176.864 176.300 0.019 0.000 1.040 122 M CA 0.435 55.748 55.300 0.022 0.000 1.024 122 M CB 0.325 32.940 32.600 0.024 0.000 1.465 122 M HN 0.384 nan 8.290 nan 0.000 0.517 123 E N 0.446 120.658 120.200 0.019 0.000 2.342 123 E HA 0.078 4.443 4.350 0.025 0.000 0.257 123 E C 0.612 177.220 176.600 0.014 0.000 1.150 123 E CA -0.162 56.247 56.400 0.016 0.000 0.926 123 E CB 0.811 30.521 29.700 0.016 0.000 1.074 123 E HN 0.080 nan 8.360 nan 0.000 0.449 124 S N 0.957 116.664 115.700 0.012 0.000 2.679 124 S HA 0.084 4.569 4.470 0.025 0.000 0.233 124 S C -0.025 174.581 174.600 0.009 0.000 0.951 124 S CA -0.580 57.626 58.200 0.010 0.000 0.973 124 S CB -0.378 62.827 63.200 0.008 0.000 0.778 124 S HN 0.287 nan 8.310 nan 0.000 0.477 125 N N 1.957 120.663 118.700 0.011 0.000 2.483 125 N HA 0.193 4.948 4.740 0.025 0.000 0.264 125 N C 0.781 176.296 175.510 0.009 0.000 1.197 125 N CA -0.105 52.951 53.050 0.010 0.000 0.927 125 N CB 0.707 39.202 38.487 0.012 0.000 1.065 125 N HN 0.358 nan 8.380 nan 0.000 0.461 126 I N 1.588 122.163 120.570 0.007 0.000 2.617 126 I HA -0.042 4.143 4.170 0.025 0.000 0.256 126 I C -0.169 175.952 176.117 0.006 0.000 1.167 126 I CA 0.592 61.896 61.300 0.006 0.000 1.469 126 I CB 0.488 38.490 38.000 0.004 0.000 1.098 126 I HN 0.130 nan 8.210 nan 0.000 0.436 127 V N 2.858 122.776 119.914 0.007 0.000 2.406 127 V HA 0.424 4.559 4.120 0.025 0.000 0.272 127 V C 0.510 176.613 176.094 0.014 0.000 1.043 127 V CA -0.619 61.686 62.300 0.008 0.000 0.915 127 V CB 0.855 32.681 31.823 0.005 0.000 0.988 127 V HN 0.267 nan 8.190 nan 0.000 0.466 128 A N 8.192 131.022 122.820 0.018 0.000 2.371 128 A HA 0.702 5.037 4.320 0.025 0.000 0.257 128 A C -1.797 175.810 177.584 0.038 0.000 1.089 128 A CA -1.130 50.922 52.037 0.024 0.000 0.794 128 A CB -0.095 18.918 19.000 0.023 0.000 1.029 128 A HN 0.725 nan 8.150 nan 0.000 0.488 129 P HA 0.047 nan 4.420 nan 0.000 0.271 129 P C -1.074 176.279 177.300 0.088 0.000 1.218 129 P CA 0.007 63.140 63.100 0.055 0.000 0.780 129 P CB 0.262 31.982 31.700 0.034 0.000 0.901 130 Y N 2.781 123.047 120.300 -0.056 0.000 2.584 130 Y HA 0.263 4.829 4.550 0.026 0.000 0.351 130 Y C -0.241 175.572 175.900 -0.145 0.000 1.030 130 Y CA -0.374 57.669 58.100 -0.094 0.000 1.332 130 Y CB -0.315 38.091 38.460 -0.090 0.000 1.148 130 Y HN 0.158 nan 8.280 nan 0.000 0.528 131 L N 10.097 131.074 121.223 -0.410 0.000 2.433 131 L HA 0.327 4.682 4.340 0.025 0.000 0.256 131 L C -1.830 174.631 176.870 -0.682 0.000 1.063 131 L CA -1.422 53.118 54.840 -0.500 0.000 0.922 131 L CB 1.513 43.418 42.059 -0.257 0.000 1.238 131 L HN 0.468 nan 8.230 nan 0.000 0.466 132 P HA 0.051 nan 4.420 nan 0.000 0.245 132 P C -0.131 176.782 177.300 -0.645 0.000 1.206 132 P CA 0.519 63.007 63.100 -1.021 0.000 0.781 132 P CB 0.175 31.057 31.700 -1.363 0.000 0.994 133 F N 0.366 120.171 119.950 -0.242 0.000 2.480 133 F HA 0.472 5.014 4.527 0.025 0.000 0.329 133 F C 0.836 176.556 175.800 -0.133 0.000 1.091 133 F CA -1.621 56.286 58.000 -0.154 0.000 0.972 133 F CB 1.043 39.960 39.000 -0.139 0.000 1.150 133 F HN -0.305 nan 8.300 nan 0.000 0.467 134 E N 2.352 122.620 120.200 0.113 0.000 2.204 134 E HA 0.597 4.963 4.350 0.025 0.000 0.276 134 E C -0.601 176.038 176.600 0.065 0.000 0.974 134 E CA -0.884 55.548 56.400 0.055 0.000 0.815 134 E CB 1.634 31.351 29.700 0.028 0.000 1.119 134 E HN 0.514 nan 8.360 nan 0.000 0.393 135 R N 1.200 121.734 120.500 0.057 0.000 2.621 135 R HA 0.245 4.601 4.340 0.025 0.000 0.284 135 R C -0.744 175.604 176.300 0.080 0.000 0.998 135 R CA -0.630 55.508 56.100 0.064 0.000 0.895 135 R CB 2.253 32.594 30.300 0.069 0.000 1.195 135 R HN 0.470 nan 8.270 nan 0.000 0.450 136 S N 1.723 117.472 115.700 0.081 0.000 2.568 136 S HA 0.086 4.571 4.470 0.025 0.000 0.282 136 S C 1.497 176.193 174.600 0.160 0.000 1.338 136 S CA -0.347 57.916 58.200 0.106 0.000 1.045 136 S CB 0.515 63.769 63.200 0.089 0.000 0.873 136 S HN 0.575 nan 8.310 nan 0.000 0.516 137 L N 2.982 124.331 121.223 0.210 0.000 2.217 137 L HA 0.072 4.427 4.340 0.025 0.000 0.211 137 L C 0.142 177.262 176.870 0.417 0.000 1.107 137 L CA 0.693 55.711 54.840 0.297 0.000 0.783 137 L CB -0.192 42.035 42.059 0.280 0.000 0.919 137 L HN 0.672 nan 8.230 nan 0.000 0.442 138 Y N -0.528 119.800 120.300 0.047 0.000 2.361 138 Y HA 0.532 5.098 4.550 0.027 0.000 0.332 138 Y C 0.166 176.106 175.900 0.068 0.000 1.101 138 Y CA -1.164 56.969 58.100 0.056 0.000 1.137 138 Y CB 1.507 39.959 38.460 -0.013 0.000 1.207 138 Y HN -0.145 nan 8.280 nan 0.000 0.463 139 A N 3.778 126.690 122.820 0.154 0.000 2.410 139 A HA 0.307 4.643 4.320 0.025 0.000 0.289 139 A C -0.719 176.908 177.584 0.072 0.000 1.200 139 A CA -0.963 51.134 52.037 0.099 0.000 0.751 139 A CB 0.300 19.342 19.000 0.070 0.000 1.161 139 A HN 0.781 nan 8.150 nan 0.000 0.459 140 E N 3.483 123.728 120.200 0.075 0.000 2.436 140 E HA 0.198 4.563 4.350 0.025 0.000 0.262 140 E C -2.082 174.539 176.600 0.034 0.000 1.063 140 E CA -1.218 55.215 56.400 0.055 0.000 0.944 140 E CB -0.055 29.677 29.700 0.052 0.000 0.950 140 E HN 0.458 nan 8.360 nan 0.000 0.444 141 P HA 0.073 nan 4.420 nan 0.000 0.269 141 P C -1.917 175.391 177.300 0.012 0.000 1.217 141 P CA -0.721 62.387 63.100 0.014 0.000 0.783 141 P CB -0.549 31.158 31.700 0.012 0.000 0.898 148 Q N 1.891 121.687 119.800 -0.006 0.000 2.297 148 Q HA 0.583 4.939 4.340 0.025 0.000 0.269 148 Q C -0.238 175.758 176.000 -0.007 0.000 1.051 148 Q CA -1.094 54.705 55.803 -0.007 0.000 0.869 148 Q CB 2.562 31.295 28.738 -0.009 0.000 1.346 148 Q HN 0.252 nan 8.270 nan 0.000 0.457 149 V N 1.160 121.070 119.914 -0.007 0.000 2.834 149 V HA 0.400 4.535 4.120 0.025 0.000 0.313 149 V C -0.105 175.980 176.094 -0.014 0.000 1.060 149 V CA -0.751 61.544 62.300 -0.009 0.000 0.989 149 V CB 1.678 33.497 31.823 -0.006 0.000 1.041 149 V HN 0.572 nan 8.190 nan 0.000 0.459 150 I N 3.338 123.896 120.570 -0.020 0.000 2.304 150 I HA 0.343 4.529 4.170 0.025 0.000 0.291 150 I C -0.255 175.842 176.117 -0.033 0.000 1.018 150 I CA 0.036 61.321 61.300 -0.025 0.000 1.260 150 I CB 0.972 38.955 38.000 -0.029 0.000 1.390 150 I HN 0.833 nan 8.210 nan 0.000 0.475 151 D N 3.047 123.434 120.400 -0.021 0.000 2.530 151 D HA 0.078 4.733 4.640 0.025 0.000 0.253 151 D C -0.023 176.275 176.300 -0.004 0.000 1.338 151 D CA -0.186 53.802 54.000 -0.020 0.000 0.806 151 D CB 0.224 41.017 40.800 -0.012 0.000 1.160 151 D HN 0.385 nan 8.370 nan 0.000 0.514 152 Q N 1.281 121.083 119.800 0.004 0.000 2.353 152 Q HA 0.467 4.822 4.340 0.025 0.000 0.268 152 Q C -2.677 173.337 176.000 0.022 0.000 1.045 152 Q CA -2.177 53.636 55.803 0.018 0.000 0.811 152 Q CB 2.976 31.729 28.738 0.024 0.000 1.305 152 Q HN -0.008 nan 8.270 nan 0.000 0.447 153 P HA 0.004 nan 4.420 nan 0.000 0.271 153 P C -1.194 176.088 177.300 -0.030 0.000 1.220 153 P CA 0.013 63.094 63.100 -0.032 0.000 0.768 153 P CB 0.366 32.000 31.700 -0.109 0.000 0.848 154 F N 4.529 124.393 119.950 -0.142 0.000 2.385 154 F HA 0.418 4.960 4.527 0.026 0.000 0.360 154 F C -0.286 175.411 175.800 -0.171 0.000 1.122 154 F CA -1.073 56.845 58.000 -0.135 0.000 1.090 154 F CB 0.439 39.389 39.000 -0.084 0.000 1.150 154 F HN 0.108 nan 8.300 nan 0.000 0.472 155 I N 7.347 127.505 120.570 -0.686 0.000 2.342 155 I HA 0.135 4.321 4.170 0.025 0.000 0.291 155 I C 0.655 176.441 176.117 -0.551 0.000 1.010 155 I CA 0.204 61.179 61.300 -0.542 0.000 1.308 155 I CB 1.381 39.083 38.000 -0.496 0.000 1.400 155 I HN 0.701 nan 8.210 nan 0.000 0.488 156 L N 4.823 125.892 121.223 -0.256 0.000 2.463 156 L HA 0.307 4.662 4.340 0.025 0.000 0.219 156 L C 1.634 178.444 176.870 -0.101 0.000 1.088 156 L CA 0.485 55.236 54.840 -0.148 0.000 0.849 156 L CB -0.308 41.746 42.059 -0.009 0.000 1.012 156 L HN 0.992 nan 8.230 nan 0.000 0.468 157 G N 0.676 109.429 108.800 -0.078 0.000 2.157 157 G HA2 -0.235 3.741 3.960 0.025 0.000 0.248 157 G HA3 -0.235 3.741 3.960 0.025 0.000 0.248 157 G C 0.113 174.993 174.900 -0.034 0.000 0.979 157 G CA 0.029 45.103 45.100 -0.044 0.000 0.650 157 G HN 0.109 nan 8.290 nan 0.000 0.529 158 V N 1.322 121.219 119.914 -0.030 0.000 2.350 158 V HA 0.348 4.484 4.120 0.025 0.000 0.276 158 V C 1.739 177.786 176.094 -0.080 0.000 1.028 158 V CA -0.288 61.985 62.300 -0.045 0.000 0.860 158 V CB 1.267 33.080 31.823 -0.017 0.000 0.990 158 V HN 0.400 nan 8.190 nan 0.000 0.453 159 R N 3.572 123.960 120.500 -0.186 0.000 2.080 159 R HA -0.195 4.160 4.340 0.025 0.000 0.236 159 R C 2.311 178.371 176.300 -0.401 0.000 1.137 159 R CA 1.686 57.556 56.100 -0.384 0.000 0.943 159 R CB -0.399 29.433 30.300 -0.779 0.000 0.846 159 R HN 0.822 nan 8.270 nan 0.000 0.431 160 A N 1.021 123.636 122.820 -0.341 0.000 1.948 160 A HA -0.189 4.146 4.320 0.025 0.000 0.220 160 A C 2.129 179.713 177.584 0.001 0.000 1.177 160 A CA 1.543 53.494 52.037 -0.142 0.000 0.636 160 A CB -0.476 18.491 19.000 -0.056 0.000 0.815 160 A HN 0.238 nan 8.150 nan 0.000 0.449 161 I N -0.986 119.588 120.570 0.007 0.000 2.385 161 I HA -0.097 4.088 4.170 0.025 0.000 0.244 161 I C 1.783 177.967 176.117 0.113 0.000 1.089 161 I CA 0.993 62.328 61.300 0.059 0.000 1.410 161 I CB -0.433 37.598 38.000 0.051 0.000 1.117 161 I HN 0.137 nan 8.210 nan 0.000 0.429 162 D N 1.230 121.703 120.400 0.122 0.000 2.144 162 D HA -0.137 4.518 4.640 0.025 0.000 0.199 162 D C 2.163 178.687 176.300 0.372 0.000 0.984 162 D CA 1.625 55.769 54.000 0.241 0.000 0.834 162 D CB -0.482 40.470 40.800 0.253 0.000 0.955 162 D HN 0.403 nan 8.370 nan 0.000 0.465 163 G N -0.034 108.945 108.800 0.298 0.000 2.394 163 G HA2 -0.086 3.889 3.960 0.025 0.000 0.215 163 G HA3 -0.086 3.889 3.960 0.025 0.000 0.215 163 G C 1.531 176.684 174.900 0.421 0.000 1.165 163 G CA 0.257 45.603 45.100 0.410 0.000 0.784 163 G HN 0.279 nan 8.290 nan 0.000 0.535 164 L N -1.105 120.280 121.223 0.269 0.000 2.781 164 L HA 0.461 4.816 4.340 0.025 0.000 0.245 164 L C 0.443 177.374 176.870 0.102 0.000 1.118 164 L CA 0.173 55.119 54.840 0.178 0.000 0.918 164 L CB 0.602 42.757 42.059 0.159 0.000 1.246 164 L HN 0.044 nan 8.230 nan 0.000 0.526 165 L N -0.210 121.073 121.223 0.099 0.000 2.928 165 L HA 0.222 4.577 4.340 0.025 0.000 0.318 165 L C -0.261 176.649 176.870 0.067 0.000 1.305 165 L CA -0.218 54.655 54.840 0.054 0.000 0.756 165 L CB 1.103 43.180 42.059 0.030 0.000 1.155 165 L HN -0.100 nan 8.230 nan 0.000 0.561 166 T N 0.190 114.793 114.554 0.082 0.000 2.908 166 T HA 0.069 4.435 4.350 0.025 0.000 0.301 166 T C 0.492 175.234 174.700 0.070 0.000 1.019 166 T CA 0.077 62.240 62.100 0.104 0.000 1.152 166 T CB 0.398 69.340 68.868 0.123 0.000 0.966 166 T HN 0.283 nan 8.240 nan 0.000 0.540 167 C N 3.057 122.408 119.300 0.085 0.000 2.422 167 C HA 0.763 5.238 4.460 0.025 0.000 0.364 167 C C 1.318 176.362 174.990 0.089 0.000 1.251 167 C CA -0.645 58.431 59.018 0.097 0.000 2.441 167 C CB 0.401 28.248 27.740 0.178 0.000 2.393 167 C HN 1.058 nan 8.230 nan 0.000 0.606 168 G N 0.451 109.290 108.800 0.064 0.000 2.482 168 G HA2 0.622 4.598 3.960 0.025 0.000 0.317 168 G HA3 0.622 4.598 3.960 0.025 0.000 0.317 168 G C -0.723 174.191 174.900 0.022 0.000 1.241 168 G CA -0.598 44.529 45.100 0.044 0.000 0.967 168 G HN 0.752 nan 8.290 nan 0.000 0.482 169 I N 1.485 122.084 120.570 0.047 0.000 2.742 169 I HA 0.190 4.375 4.170 0.025 0.000 0.287 169 I C 1.525 177.594 176.117 -0.079 0.000 1.186 169 I CA 1.874 63.165 61.300 -0.016 0.000 1.417 169 I CB 0.724 38.755 38.000 0.052 0.000 1.377 169 I HN 0.974 nan 8.210 nan 0.000 0.556 170 G N 4.105 112.809 108.800 -0.161 0.000 2.175 170 G HA2 -0.263 3.712 3.960 0.025 0.000 0.244 170 G HA3 -0.263 3.712 3.960 0.025 0.000 0.244 170 G C 0.255 175.096 174.900 -0.099 0.000 0.982 170 G CA -0.106 44.922 45.100 -0.119 0.000 0.641 170 G HN 0.630 nan 8.290 nan 0.000 0.527 171 Q N -0.011 119.722 119.800 -0.110 0.000 2.394 171 Q HA 0.548 4.903 4.340 0.025 0.000 0.248 171 Q C 0.111 176.084 176.000 -0.045 0.000 0.992 171 Q CA -0.234 55.534 55.803 -0.058 0.000 0.888 171 Q CB 0.352 29.067 28.738 -0.039 0.000 1.257 171 Q HN 0.323 nan 8.270 nan 0.000 0.462 172 R N 2.663 123.177 120.500 0.023 0.000 2.255 172 R HA 0.480 4.835 4.340 0.025 0.000 0.326 172 R C -1.027 175.343 176.300 0.115 0.000 0.986 172 R CA -0.018 56.145 56.100 0.104 0.000 0.847 172 R CB 0.898 31.279 30.300 0.135 0.000 1.111 172 R HN 0.499 nan 8.270 nan 0.000 0.452 173 I N 1.349 121.990 120.570 0.118 0.000 2.465 173 I HA 0.492 4.677 4.170 0.025 0.000 0.291 173 I C 0.481 176.690 176.117 0.153 0.000 1.014 173 I CA -0.821 60.549 61.300 0.118 0.000 1.093 173 I CB 2.469 40.503 38.000 0.057 0.000 1.267 173 I HN 0.607 nan 8.210 nan 0.000 0.431 174 G N 6.503 115.424 108.800 0.200 0.000 2.372 174 G HA2 0.732 4.707 3.960 0.025 0.000 0.323 174 G HA3 0.732 4.707 3.960 0.025 0.000 0.323 174 G C -0.705 174.277 174.900 0.137 0.000 1.152 174 G CA -0.449 44.721 45.100 0.117 0.000 0.906 174 G HN 0.490 nan 8.290 nan 0.000 0.460 175 I N 1.869 122.414 120.570 -0.041 0.000 2.354 175 I HA 0.287 4.473 4.170 0.025 0.000 0.286 175 I C -0.840 175.228 176.117 -0.081 0.000 1.007 175 I CA -0.485 60.841 61.300 0.045 0.000 1.167 175 I CB 1.291 39.309 38.000 0.030 0.000 1.320 175 I HN 0.278 nan 8.210 nan 0.000 0.458 176 F N 5.549 125.543 119.950 0.072 0.000 2.391 176 F HA 0.687 5.218 4.527 0.008 0.000 0.359 176 F C 0.522 176.355 175.800 0.054 0.000 1.122 176 F CA -0.480 57.555 58.000 0.059 0.000 1.120 176 F CB 1.397 40.435 39.000 0.063 0.000 1.142 176 F HN 0.465 nan 8.300 nan 0.000 0.483 177 A N 2.418 125.334 122.820 0.159 0.000 2.488 177 A HA 0.738 5.073 4.320 0.025 0.000 0.298 177 A C -0.172 177.467 177.584 0.092 0.000 1.044 177 A CA -0.462 51.647 52.037 0.121 0.000 0.693 177 A CB 0.824 19.878 19.000 0.090 0.000 1.272 177 A HN 0.841 nan 8.150 nan 0.000 0.402 178 G N 0.207 109.062 108.800 0.090 0.000 2.535 178 G HA2 0.480 4.455 3.960 0.025 0.000 0.282 178 G HA3 0.480 4.455 3.960 0.025 0.000 0.282 178 G C 0.278 175.215 174.900 0.062 0.000 1.350 178 G CA -0.111 45.031 45.100 0.071 0.000 1.039 178 G HN 0.853 nan 8.290 nan 0.000 0.509 179 S N -1.078 114.653 115.700 0.053 0.000 2.576 179 S HA 0.430 4.915 4.470 0.025 0.000 0.276 179 S C 1.168 175.805 174.600 0.061 0.000 1.339 179 S CA 0.850 59.078 58.200 0.048 0.000 1.039 179 S CB 0.833 64.056 63.200 0.039 0.000 0.902 179 S HN 1.904 nan 8.310 nan 0.000 0.516 180 G N 0.879 109.715 108.800 0.060 0.000 2.273 180 G HA2 -0.211 3.764 3.960 0.025 0.000 0.280 180 G HA3 -0.211 3.764 3.960 0.025 0.000 0.280 180 G C 0.311 175.288 174.900 0.129 0.000 1.047 180 G CA 0.313 45.459 45.100 0.077 0.000 0.869 180 G HN 1.475 nan 8.290 nan 0.000 0.502 181 V N -3.752 116.247 119.914 0.142 0.000 3.070 181 V HA 0.703 4.838 4.120 0.025 0.000 0.345 181 V C 1.548 177.816 176.094 0.292 0.000 1.403 181 V CA 0.700 63.144 62.300 0.239 0.000 1.155 181 V CB 0.094 32.019 31.823 0.171 0.000 1.140 181 V HN 2.160 nan 8.190 nan 0.000 0.505 182 G N 1.271 110.138 108.800 0.112 0.000 2.136 182 G HA2 -0.326 3.649 3.960 0.025 0.000 0.242 182 G HA3 -0.326 3.649 3.960 0.025 0.000 0.242 182 G C 1.008 175.924 174.900 0.026 0.000 0.989 182 G CA 0.668 45.742 45.100 -0.043 0.000 0.682 182 G HN 0.565 nan 8.290 nan 0.000 0.522 183 K N 0.738 121.170 120.400 0.052 0.000 2.020 183 K HA -0.127 4.208 4.320 0.025 0.000 0.212 183 K C 2.480 179.104 176.600 0.040 0.000 1.050 183 K CA 2.259 58.573 56.287 0.045 0.000 0.929 183 K CB -0.576 31.939 32.500 0.024 0.000 0.714 183 K HN 0.414 nan 8.250 nan 0.000 0.443 184 S N 0.252 115.979 115.700 0.044 0.000 2.356 184 S HA -0.113 4.372 4.470 0.025 0.000 0.223 184 S C 2.003 176.719 174.600 0.194 0.000 1.032 184 S CA 1.908 60.188 58.200 0.134 0.000 1.005 184 S CB -0.465 62.828 63.200 0.156 0.000 0.867 184 S HN 0.471 nan 8.310 nan 0.000 0.449 185 T N 2.720 117.311 114.554 0.062 0.000 2.684 185 T HA -0.082 4.283 4.350 0.025 0.000 0.267 185 T C 1.784 176.507 174.700 0.039 0.000 1.036 185 T CA 1.291 63.395 62.100 0.007 0.000 1.148 185 T CB -0.504 68.298 68.868 -0.111 0.000 0.863 185 T HN 0.209 nan 8.240 nan 0.000 0.436 186 L N 1.095 122.348 121.223 0.051 0.000 2.012 186 L HA -0.006 4.350 4.340 0.025 0.000 0.210 186 L C 2.157 179.080 176.870 0.090 0.000 1.073 186 L CA 1.640 56.520 54.840 0.066 0.000 0.748 186 L CB -0.779 41.327 42.059 0.078 0.000 0.891 186 L HN 0.268 nan 8.230 nan 0.000 0.431 187 L N -0.806 120.494 121.223 0.128 0.000 2.083 187 L HA -0.127 4.228 4.340 0.025 0.000 0.209 187 L C 2.533 179.581 176.870 0.297 0.000 1.083 187 L CA 1.197 56.147 54.840 0.184 0.000 0.752 187 L CB -1.507 40.625 42.059 0.121 0.000 0.899 187 L HN 0.488 nan 8.230 nan 0.000 0.433 188 G N -0.098 108.879 108.800 0.295 0.000 2.421 188 G HA2 -0.258 3.717 3.960 0.025 0.000 0.216 188 G HA3 -0.258 3.717 3.960 0.025 0.000 0.216 188 G C 1.640 176.542 174.900 0.003 0.000 1.171 188 G CA 0.628 45.751 45.100 0.039 0.000 0.775 188 G HN 0.183 nan 8.290 nan 0.000 0.543 189 M N 0.038 119.647 119.600 0.016 0.000 2.106 189 M HA -0.026 4.469 4.480 0.025 0.000 0.259 189 M C 2.554 178.858 176.300 0.006 0.000 1.068 189 M CA 1.327 56.626 55.300 -0.002 0.000 1.100 189 M CB -0.423 32.179 32.600 0.003 0.000 1.351 189 M HN 0.204 nan 8.290 nan 0.000 0.404 190 I N -0.659 119.932 120.570 0.036 0.000 2.252 190 I HA -0.297 3.888 4.170 0.025 0.000 0.245 190 I C 2.474 178.613 176.117 0.035 0.000 1.102 190 I CA 0.932 62.255 61.300 0.038 0.000 1.385 190 I CB -0.472 37.569 38.000 0.067 0.000 1.064 190 I HN 0.405 nan 8.210 nan 0.000 0.414 191 C N 0.919 120.251 119.300 0.054 0.000 2.429 191 C HA -0.127 4.348 4.460 0.025 0.000 0.277 191 C C 2.543 177.528 174.990 -0.009 0.000 1.262 191 C CA 0.862 59.903 59.018 0.038 0.000 1.733 191 C CB -1.344 26.433 27.740 0.061 0.000 2.010 191 C HN 0.550 nan 8.230 nan 0.000 0.483 192 N N 0.405 119.088 118.700 -0.028 0.000 2.396 192 N HA -0.014 4.741 4.740 0.025 0.000 0.180 192 N C 1.618 177.101 175.510 -0.045 0.000 1.028 192 N CA 1.426 54.449 53.050 -0.045 0.000 0.893 192 N CB -0.304 38.149 38.487 -0.056 0.000 0.967 192 N HN 0.667 nan 8.380 nan 0.000 0.440 193 G N -1.018 107.756 108.800 -0.045 0.000 2.944 193 G HA2 0.387 4.363 3.960 0.025 0.000 0.223 193 G HA3 0.387 4.363 3.960 0.025 0.000 0.223 193 G C 0.323 175.163 174.900 -0.101 0.000 1.071 193 G CA 0.221 45.284 45.100 -0.061 0.000 0.806 193 G HN 0.354 nan 8.290 nan 0.000 0.538 194 A N 0.438 123.192 122.820 -0.110 0.000 2.351 194 A HA 0.566 4.902 4.320 0.025 0.000 0.257 194 A C 0.716 178.140 177.584 -0.266 0.000 1.087 194 A CA -0.067 51.833 52.037 -0.229 0.000 0.798 194 A CB 0.478 19.402 19.000 -0.126 0.000 1.033 194 A HN 0.126 nan 8.150 nan 0.000 0.488 195 S N 1.216 116.628 115.700 -0.481 0.000 3.983 195 S HA 0.428 4.913 4.470 0.025 0.000 0.194 195 S C 0.260 174.741 174.600 -0.198 0.000 1.464 195 S CA 0.303 58.302 58.200 -0.334 0.000 1.021 195 S CB -0.772 62.210 63.200 -0.363 0.000 1.424 195 S HN 0.996 nan 8.310 nan 0.000 0.473 196 A N 0.976 123.769 122.820 -0.045 0.000 2.350 196 A HA 0.558 4.893 4.320 0.025 0.000 0.324 196 A C 0.548 178.151 177.584 0.032 0.000 1.118 196 A CA -0.746 51.357 52.037 0.110 0.000 0.783 196 A CB 0.821 19.945 19.000 0.208 0.000 1.236 196 A HN 0.342 nan 8.150 nan 0.000 0.457 197 D N 0.449 120.869 120.400 0.033 0.000 2.123 197 D HA 0.003 4.658 4.640 0.025 0.000 0.200 197 D C 0.368 176.643 176.300 -0.041 0.000 0.976 197 D CA 1.662 55.662 54.000 0.000 0.000 0.831 197 D CB 0.159 40.967 40.800 0.013 0.000 0.974 197 D HN 0.380 nan 8.370 nan 0.000 0.469 198 I N 0.881 121.416 120.570 -0.059 0.000 2.582 198 I HA 0.337 4.522 4.170 0.025 0.000 0.292 198 I C -0.303 175.753 176.117 -0.102 0.000 1.066 198 I CA -0.706 60.499 61.300 -0.158 0.000 1.053 198 I CB 2.322 40.127 38.000 -0.324 0.000 1.241 198 I HN -0.223 nan 8.210 nan 0.000 0.421 199 I N 5.396 125.901 120.570 -0.108 0.000 2.389 199 I HA 0.425 4.610 4.170 0.025 0.000 0.288 199 I C -0.398 175.673 176.117 -0.076 0.000 0.999 199 I CA -0.915 60.350 61.300 -0.059 0.000 1.129 199 I CB 2.060 40.052 38.000 -0.013 0.000 1.288 199 I HN 0.099 nan 8.210 nan 0.000 0.444 200 V N 7.455 127.334 119.914 -0.057 0.000 2.370 200 V HA 0.424 4.559 4.120 0.025 0.000 0.283 200 V C -0.009 176.062 176.094 -0.037 0.000 1.023 200 V CA -0.471 61.810 62.300 -0.031 0.000 0.857 200 V CB 1.585 33.413 31.823 0.009 0.000 0.985 200 V HN 0.494 nan 8.190 nan 0.000 0.443 201 L N 4.121 125.335 121.223 -0.016 0.000 2.317 201 L HA 0.836 5.192 4.340 0.025 0.000 0.281 201 L C 0.263 177.111 176.870 -0.035 0.000 1.024 201 L CA -0.426 54.398 54.840 -0.027 0.000 0.810 201 L CB 1.848 43.926 42.059 0.030 0.000 1.240 201 L HN 0.727 nan 8.230 nan 0.000 0.427 202 A N 5.305 128.082 122.820 -0.072 0.000 2.285 202 A HA 0.669 5.004 4.320 0.025 0.000 0.310 202 A C -0.808 176.729 177.584 -0.079 0.000 1.266 202 A CA -0.426 51.577 52.037 -0.057 0.000 0.832 202 A CB 0.358 19.319 19.000 -0.065 0.000 1.163 202 A HN 0.640 nan 8.150 nan 0.000 0.499 203 L N 4.240 125.427 121.223 -0.060 0.000 2.272 203 L HA 0.487 4.842 4.340 0.025 0.000 0.284 203 L C -0.808 176.039 176.870 -0.037 0.000 1.045 203 L CA -0.007 54.783 54.840 -0.082 0.000 0.842 203 L CB 0.528 42.540 42.059 -0.078 0.000 1.224 203 L HN 0.569 nan 8.230 nan 0.000 0.430 204 I N 2.566 123.116 120.570 -0.033 0.000 2.418 204 I HA 0.474 4.660 4.170 0.025 0.000 0.287 204 I C 0.947 177.064 176.117 0.001 0.000 1.008 204 I CA -0.335 60.966 61.300 0.003 0.000 1.104 204 I CB 1.803 39.825 38.000 0.036 0.000 1.264 204 I HN 0.786 nan 8.210 nan 0.000 0.438 205 G N 3.918 112.722 108.800 0.007 0.000 2.195 205 G HA2 -0.203 3.772 3.960 0.025 0.000 0.246 205 G HA3 -0.203 3.772 3.960 0.025 0.000 0.246 205 G C 0.110 175.010 174.900 -0.000 0.000 0.984 205 G CA -0.335 44.768 45.100 0.005 0.000 0.633 205 G HN 0.606 nan 8.290 nan 0.000 0.525 206 E N 0.192 120.389 120.200 -0.005 0.000 2.314 206 E HA 0.554 4.919 4.350 0.025 0.000 0.262 206 E C 0.717 177.319 176.600 0.004 0.000 1.093 206 E CA -0.841 55.556 56.400 -0.004 0.000 0.908 206 E CB 0.822 30.513 29.700 -0.014 0.000 1.091 206 E HN 0.330 nan 8.360 nan 0.000 0.425 207 R N -0.147 120.358 120.500 0.007 0.000 2.615 207 R HA 0.108 4.463 4.340 0.025 0.000 0.270 207 R C 1.403 177.713 176.300 0.016 0.000 1.081 207 R CA 0.139 56.246 56.100 0.011 0.000 1.154 207 R CB 0.335 30.642 30.300 0.011 0.000 1.063 207 R HN 0.734 nan 8.270 nan 0.000 0.519 208 G N 0.974 109.785 108.800 0.017 0.000 2.462 208 G HA2 -0.300 3.675 3.960 0.025 0.000 0.220 208 G HA3 -0.300 3.675 3.960 0.025 0.000 0.220 208 G C 1.389 176.304 174.900 0.025 0.000 1.121 208 G CA 0.655 45.768 45.100 0.022 0.000 0.758 208 G HN 0.592 nan 8.290 nan 0.000 0.559 209 R N 0.285 120.798 120.500 0.022 0.000 2.066 209 R HA -0.051 4.305 4.340 0.025 0.000 0.232 209 R C 2.370 178.690 176.300 0.032 0.000 1.131 209 R CA 1.693 57.807 56.100 0.023 0.000 0.955 209 R CB -0.218 30.093 30.300 0.017 0.000 0.851 209 R HN 0.267 nan 8.270 nan 0.000 0.432 210 E N -0.115 120.104 120.200 0.032 0.000 2.150 210 E HA -0.108 4.257 4.350 0.025 0.000 0.193 210 E C 1.875 178.518 176.600 0.073 0.000 0.985 210 E CA 1.129 57.554 56.400 0.043 0.000 0.814 210 E CB 0.003 29.718 29.700 0.025 0.000 0.752 210 E HN 0.147 nan 8.360 nan 0.000 0.466 211 V N 1.116 121.069 119.914 0.065 0.000 2.270 211 V HA -0.297 3.838 4.120 0.025 0.000 0.245 211 V C 1.646 177.818 176.094 0.129 0.000 1.043 211 V CA 2.133 64.493 62.300 0.100 0.000 1.014 211 V CB -0.628 31.234 31.823 0.065 0.000 0.645 211 V HN 0.317 nan 8.190 nan 0.000 0.447 212 N N -0.255 118.489 118.700 0.075 0.000 2.166 212 N HA -0.196 4.559 4.740 0.025 0.000 0.186 212 N C 1.800 177.334 175.510 0.041 0.000 1.019 212 N CA 1.313 54.393 53.050 0.050 0.000 0.856 212 N CB -0.119 38.385 38.487 0.028 0.000 0.993 212 N HN 0.598 nan 8.380 nan 0.000 0.426 213 E N 0.092 120.325 120.200 0.055 0.000 2.153 213 E HA -0.186 4.179 4.350 0.025 0.000 0.194 213 E C 1.489 178.122 176.600 0.055 0.000 0.988 213 E CA 0.712 57.136 56.400 0.041 0.000 0.811 213 E CB -0.086 29.639 29.700 0.042 0.000 0.746 213 E HN 0.387 nan 8.360 nan 0.000 0.466 214 F N 1.392 121.329 119.950 -0.022 0.000 2.128 214 F HA -0.087 4.457 4.527 0.029 0.000 0.295 214 F C 1.849 177.635 175.800 -0.024 0.000 1.100 214 F CA 1.066 59.051 58.000 -0.025 0.000 1.260 214 F CB -0.127 38.860 39.000 -0.022 0.000 1.009 214 F HN -0.113 nan 8.300 nan 0.000 0.476 215 L N 0.309 121.457 121.223 -0.124 0.000 2.079 215 L HA -0.211 4.144 4.340 0.025 0.000 0.210 215 L C 2.710 179.451 176.870 -0.215 0.000 1.081 215 L CA 1.171 55.893 54.840 -0.197 0.000 0.752 215 L CB -1.328 40.719 42.059 -0.019 0.000 0.896 215 L HN 0.272 nan 8.230 nan 0.000 0.433 216 A N -0.173 122.559 122.820 -0.146 0.000 2.178 216 A HA -0.086 4.249 4.320 0.025 0.000 0.218 216 A C 2.170 179.661 177.584 -0.156 0.000 1.157 216 A CA 1.028 52.995 52.037 -0.117 0.000 0.689 216 A CB -0.510 18.447 19.000 -0.071 0.000 0.787 216 A HN 0.421 nan 8.150 nan 0.000 0.465 217 L N -0.765 120.309 121.223 -0.249 0.000 2.418 217 L HA 0.120 4.475 4.340 0.025 0.000 0.218 217 L C 0.046 176.763 176.870 -0.254 0.000 1.125 217 L CA 0.110 54.798 54.840 -0.254 0.000 0.835 217 L CB -0.252 41.611 42.059 -0.327 0.000 0.953 217 L HN 0.276 nan 8.230 nan 0.000 0.454 218 L N 2.084 123.136 121.223 -0.285 0.000 2.265 218 L HA 0.369 4.725 4.340 0.025 0.000 0.289 218 L C -2.092 174.698 176.870 -0.134 0.000 1.033 218 L CA -1.858 52.851 54.840 -0.218 0.000 0.814 218 L CB 0.792 42.702 42.059 -0.249 0.000 1.203 218 L HN -0.168 nan 8.230 nan 0.000 0.423 219 P HA 0.127 nan 4.420 nan 0.000 0.276 219 P C 0.025 177.290 177.300 -0.058 0.000 1.261 219 P CA -0.516 62.541 63.100 -0.071 0.000 0.800 219 P CB 1.042 32.706 31.700 -0.060 0.000 1.066 220 Q N 0.395 120.168 119.800 -0.044 0.000 2.096 220 Q HA -0.127 4.228 4.340 0.025 0.000 0.204 220 Q C 2.083 178.064 176.000 -0.032 0.000 0.982 220 Q CA 2.379 58.162 55.803 -0.034 0.000 0.850 220 Q CB -1.050 27.673 28.738 -0.026 0.000 0.901 220 Q HN 0.642 nan 8.270 nan 0.000 0.422 221 S N -0.379 115.302 115.700 -0.032 0.000 2.399 221 S HA -0.109 4.376 4.470 0.025 0.000 0.231 221 S C 2.010 176.589 174.600 -0.034 0.000 1.022 221 S CA 1.608 59.790 58.200 -0.029 0.000 0.983 221 S CB -0.457 62.727 63.200 -0.028 0.000 0.803 221 S HN 0.258 nan 8.310 nan 0.000 0.480 222 T N 2.777 117.305 114.554 -0.043 0.000 2.852 222 T HA 0.247 4.612 4.350 0.025 0.000 0.256 222 T C 1.743 176.417 174.700 -0.044 0.000 1.038 222 T CA 0.996 63.069 62.100 -0.046 0.000 1.141 222 T CB -0.490 68.342 68.868 -0.060 0.000 0.869 222 T HN 0.266 nan 8.240 nan 0.000 0.439 223 L N 1.244 122.440 121.223 -0.046 0.000 2.081 223 L HA -0.124 4.231 4.340 0.025 0.000 0.212 223 L C 2.610 179.463 176.870 -0.028 0.000 1.080 223 L CA 0.977 55.795 54.840 -0.036 0.000 0.754 223 L CB -0.652 41.386 42.059 -0.035 0.000 0.893 223 L HN 0.215 nan 8.230 nan 0.000 0.433 224 S N -0.270 115.414 115.700 -0.026 0.000 2.500 224 S HA -0.133 4.352 4.470 0.025 0.000 0.239 224 S C 1.376 175.957 174.600 -0.032 0.000 0.989 224 S CA 1.191 59.379 58.200 -0.020 0.000 0.951 224 S CB -0.200 62.991 63.200 -0.014 0.000 0.759 224 S HN 0.552 nan 8.310 nan 0.000 0.523 225 K N -0.819 119.552 120.400 -0.049 0.000 2.506 225 K HA 0.350 4.685 4.320 0.025 0.000 0.204 225 K C -0.580 175.953 176.600 -0.111 0.000 1.045 225 K CA -0.283 55.955 56.287 -0.082 0.000 1.074 225 K CB 0.036 32.495 32.500 -0.068 0.000 0.842 225 K HN 0.080 nan 8.250 nan 0.000 0.514 226 C N 1.514 120.767 119.300 -0.078 0.000 2.382 226 C HA 0.527 5.002 4.460 0.025 0.000 0.327 226 C C 0.035 174.991 174.990 -0.057 0.000 1.250 226 C CA -0.798 58.182 59.018 -0.064 0.000 1.707 226 C CB 1.362 29.092 27.740 -0.018 0.000 2.272 226 C HN 0.235 nan 8.230 nan 0.000 0.506 227 V N 4.753 124.633 119.914 -0.056 0.000 2.394 227 V HA 0.374 4.509 4.120 0.025 0.000 0.282 227 V C -0.222 175.885 176.094 0.022 0.000 1.031 227 V CA -0.215 62.088 62.300 0.005 0.000 0.881 227 V CB 1.096 32.951 31.823 0.054 0.000 0.982 227 V HN 0.663 nan 8.190 nan 0.000 0.451 228 L N 5.893 127.137 121.223 0.035 0.000 2.297 228 L HA 0.439 4.795 4.340 0.025 0.000 0.277 228 L C -0.314 176.581 176.870 0.041 0.000 1.040 228 L CA -0.391 54.475 54.840 0.044 0.000 0.867 228 L CB 1.331 43.422 42.059 0.055 0.000 1.244 228 L HN 0.378 nan 8.230 nan 0.000 0.433 229 V N 4.370 124.304 119.914 0.033 0.000 2.389 229 V HA 0.255 4.390 4.120 0.025 0.000 0.264 229 V C 0.210 176.318 176.094 0.023 0.000 1.049 229 V CA -0.340 61.978 62.300 0.030 0.000 0.932 229 V CB 1.310 33.149 31.823 0.027 0.000 1.011 229 V HN 0.395 nan 8.190 nan 0.000 0.475 230 V N 4.197 124.128 119.914 0.029 0.000 2.444 230 V HA 0.547 4.682 4.120 0.025 0.000 0.294 230 V C 0.063 176.173 176.094 0.026 0.000 1.022 230 V CA -0.303 62.012 62.300 0.025 0.000 0.850 230 V CB 2.057 33.900 31.823 0.033 0.000 0.992 230 V HN 0.847 nan 8.190 nan 0.000 0.426 231 T N 3.386 117.954 114.554 0.022 0.000 3.008 231 T HA 0.430 4.795 4.350 0.025 0.000 0.328 231 T C 0.097 174.809 174.700 0.019 0.000 1.020 231 T CA -0.180 61.935 62.100 0.025 0.000 1.043 231 T CB 0.602 69.491 68.868 0.034 0.000 1.010 231 T HN 0.932 nan 8.240 nan 0.000 0.466 232 T N 1.990 116.554 114.554 0.018 0.000 2.766 232 T HA 0.248 4.613 4.350 0.025 0.000 0.295 232 T C 1.912 176.619 174.700 0.012 0.000 1.024 232 T CA 0.015 62.123 62.100 0.014 0.000 1.018 232 T CB 0.739 69.616 68.868 0.015 0.000 1.002 232 T HN 0.630 nan 8.240 nan 0.000 0.532 233 S N 0.217 115.922 115.700 0.009 0.000 2.440 233 S HA -0.176 4.309 4.470 0.025 0.000 0.238 233 S C 1.447 176.051 174.600 0.006 0.000 1.010 233 S CA 1.115 59.319 58.200 0.006 0.000 0.972 233 S CB -0.734 62.468 63.200 0.004 0.000 0.774 233 S HN 0.897 nan 8.310 nan 0.000 0.501 234 D N 0.669 121.073 120.400 0.007 0.000 2.317 234 D HA -0.039 4.616 4.640 0.025 0.000 0.211 234 D C 0.600 176.905 176.300 0.009 0.000 0.966 234 D CA 0.101 54.105 54.000 0.007 0.000 0.876 234 D CB -0.212 40.593 40.800 0.008 0.000 0.927 234 D HN 0.186 nan 8.370 nan 0.000 0.519 235 R N 1.526 122.033 120.500 0.012 0.000 2.679 235 R HA 0.327 4.682 4.340 0.025 0.000 0.269 235 R C -2.235 174.072 176.300 0.013 0.000 1.076 235 R CA -2.141 53.968 56.100 0.015 0.000 1.160 235 R CB -0.788 29.524 30.300 0.020 0.000 1.054 235 R HN 0.080 nan 8.270 nan 0.000 0.507 236 P HA 0.028 nan 4.420 nan 0.000 0.269 236 P C 0.128 177.436 177.300 0.013 0.000 1.209 236 P CA 0.181 63.288 63.100 0.012 0.000 0.776 236 P CB 0.503 32.212 31.700 0.015 0.000 0.876 237 A N 2.849 125.672 122.820 0.005 0.000 1.948 237 A HA -0.211 4.124 4.320 0.025 0.000 0.220 237 A C 1.908 179.501 177.584 0.014 0.000 1.177 237 A CA 1.573 53.611 52.037 0.001 0.000 0.636 237 A CB -1.502 17.490 19.000 -0.013 0.000 0.815 237 A HN 0.534 nan 8.150 nan 0.000 0.449 238 L N 0.022 121.255 121.223 0.017 0.000 2.042 238 L HA -0.181 4.174 4.340 0.025 0.000 0.210 238 L C 2.319 179.212 176.870 0.038 0.000 1.076 238 L CA 2.555 57.411 54.840 0.026 0.000 0.749 238 L CB -0.695 41.377 42.059 0.021 0.000 0.893 238 L HN 0.630 nan 8.230 nan 0.000 0.432 239 E N -0.962 119.259 120.200 0.034 0.000 2.072 239 E HA -0.204 4.161 4.350 0.025 0.000 0.190 239 E C 2.300 178.937 176.600 0.060 0.000 0.982 239 E CA 0.701 57.124 56.400 0.038 0.000 0.803 239 E CB 0.039 29.759 29.700 0.033 0.000 0.755 239 E HN 0.457 nan 8.360 nan 0.000 0.453 240 R N 0.040 120.575 120.500 0.057 0.000 2.115 240 R HA -0.087 4.268 4.340 0.025 0.000 0.230 240 R C 2.477 178.858 176.300 0.136 0.000 1.111 240 R CA 1.435 57.578 56.100 0.072 0.000 0.976 240 R CB -0.240 30.084 30.300 0.041 0.000 0.870 240 R HN 0.305 nan 8.270 nan 0.000 0.445 241 M N 0.883 120.565 119.600 0.137 0.000 2.099 241 M HA -0.170 4.325 4.480 0.025 0.000 0.262 241 M C 1.591 178.159 176.300 0.446 0.000 1.067 241 M CA 1.765 57.224 55.300 0.265 0.000 1.124 241 M CB 0.092 32.786 32.600 0.156 0.000 1.353 241 M HN -0.101 nan 8.290 nan 0.000 0.410 242 K N 0.284 120.849 120.400 0.275 0.000 2.211 242 K HA -0.022 4.313 4.320 0.025 0.000 0.203 242 K C 1.908 178.666 176.600 0.262 0.000 1.050 242 K CA 1.012 57.466 56.287 0.279 0.000 0.945 242 K CB -0.244 32.264 32.500 0.013 0.000 0.732 242 K HN 0.456 nan 8.250 nan 0.000 0.451 243 A N 1.523 124.446 122.820 0.172 0.000 1.958 243 A HA -0.251 4.084 4.320 0.025 0.000 0.221 243 A C 2.337 179.951 177.584 0.051 0.000 1.178 243 A CA 2.145 54.242 52.037 0.099 0.000 0.642 243 A CB -0.757 18.290 19.000 0.078 0.000 0.816 243 A HN 0.364 nan 8.150 nan 0.000 0.453 244 A N -1.436 121.386 122.820 0.004 0.000 1.930 244 A HA 0.102 4.437 4.320 0.025 0.000 0.217 244 A C 1.924 179.289 177.584 -0.365 0.000 1.175 244 A CA 1.387 53.254 52.037 -0.284 0.000 0.627 244 A CB -0.640 17.930 19.000 -0.717 0.000 0.815 244 A HN 0.482 nan 8.150 nan 0.000 0.443 245 F N 0.196 120.097 119.950 -0.082 0.000 2.163 245 F HA -0.076 4.466 4.527 0.026 0.000 0.297 245 F C 2.752 178.546 175.800 -0.009 0.000 1.094 245 F CA 1.666 59.631 58.000 -0.057 0.000 1.290 245 F CB -1.015 37.979 39.000 -0.010 0.000 1.017 245 F HN 0.080 nan 8.300 nan 0.000 0.483 246 T N 0.105 114.769 114.554 0.183 0.000 2.684 246 T HA -0.235 4.130 4.350 0.025 0.000 0.267 246 T C 2.291 177.040 174.700 0.081 0.000 1.036 246 T CA 1.510 63.680 62.100 0.117 0.000 1.148 246 T CB -0.672 68.247 68.868 0.085 0.000 0.863 246 T HN 0.298 nan 8.240 nan 0.000 0.436 247 A N 1.171 124.015 122.820 0.040 0.000 1.902 247 A HA -0.121 4.214 4.320 0.025 0.000 0.217 247 A C 2.567 180.161 177.584 0.017 0.000 1.181 247 A CA 2.129 54.177 52.037 0.019 0.000 0.623 247 A CB -1.215 17.767 19.000 -0.029 0.000 0.818 247 A HN 0.496 nan 8.150 nan 0.000 0.443 248 T N -0.225 114.318 114.554 -0.019 0.000 2.746 248 T HA -0.113 4.252 4.350 0.025 0.000 0.267 248 T C 1.992 176.720 174.700 0.047 0.000 1.039 248 T CA 1.885 63.975 62.100 -0.016 0.000 1.142 248 T CB -0.588 68.232 68.868 -0.080 0.000 0.866 248 T HN 0.541 nan 8.240 nan 0.000 0.444 249 T N 2.179 116.781 114.554 0.081 0.000 2.746 249 T HA 0.023 4.388 4.350 0.025 0.000 0.267 249 T C 1.973 176.755 174.700 0.138 0.000 1.039 249 T CA 0.922 63.089 62.100 0.111 0.000 1.142 249 T CB -0.414 68.530 68.868 0.128 0.000 0.866 249 T HN 0.332 nan 8.240 nan 0.000 0.444 250 I N 1.192 121.852 120.570 0.149 0.000 2.315 250 I HA -0.154 4.031 4.170 0.025 0.000 0.248 250 I C 2.867 179.195 176.117 0.351 0.000 1.117 250 I CA 0.950 62.388 61.300 0.231 0.000 1.404 250 I CB -0.426 37.706 38.000 0.220 0.000 1.071 250 I HN 0.193 nan 8.210 nan 0.000 0.419 251 A N 0.584 123.538 122.820 0.225 0.000 1.902 251 A HA -0.222 4.113 4.320 0.025 0.000 0.217 251 A C 2.191 179.874 177.584 0.164 0.000 1.181 251 A CA 1.628 53.781 52.037 0.192 0.000 0.623 251 A CB -0.569 18.470 19.000 0.063 0.000 0.818 251 A HN 0.428 nan 8.150 nan 0.000 0.443 252 E N -1.468 118.801 120.200 0.115 0.000 2.058 252 E HA -0.264 4.101 4.350 0.025 0.000 0.194 252 E C 1.870 178.506 176.600 0.060 0.000 0.997 252 E CA 1.650 58.092 56.400 0.071 0.000 0.801 252 E CB -0.420 29.317 29.700 0.060 0.000 0.746 252 E HN 0.806 nan 8.360 nan 0.000 0.450 253 Y N 0.471 120.761 120.300 -0.017 0.000 2.114 253 Y HA -0.287 4.278 4.550 0.025 0.000 0.282 253 Y C 1.839 177.637 175.900 -0.171 0.000 1.165 253 Y CA 1.720 59.739 58.100 -0.136 0.000 1.148 253 Y CB -0.368 37.956 38.460 -0.227 0.000 0.972 253 Y HN -0.049 nan 8.280 nan 0.000 0.504 254 F N 0.220 120.119 119.950 -0.084 0.000 2.293 254 F HA 0.006 4.548 4.527 0.025 0.000 0.297 254 F C 2.703 178.412 175.800 -0.151 0.000 1.089 254 F CA 1.441 59.345 58.000 -0.160 0.000 1.377 254 F CB -0.558 38.471 39.000 0.049 0.000 1.051 254 F HN -0.029 nan 8.300 nan 0.000 0.511 255 R N 0.757 121.294 120.500 0.061 0.000 2.091 255 R HA -0.175 4.180 4.340 0.025 0.000 0.238 255 R C 1.242 177.502 176.300 -0.067 0.000 1.136 255 R CA 2.059 58.160 56.100 0.003 0.000 0.959 255 R CB -0.497 29.804 30.300 0.002 0.000 0.856 255 R HN 0.127 nan 8.270 nan 0.000 0.437 256 D N 0.515 120.831 120.400 -0.140 0.000 2.378 256 D HA -0.091 4.565 4.640 0.025 0.000 0.222 256 D C 1.044 177.215 176.300 -0.215 0.000 0.980 256 D CA 0.686 54.581 54.000 -0.175 0.000 0.907 256 D CB 0.141 40.818 40.800 -0.206 0.000 0.899 256 D HN 0.292 nan 8.370 nan 0.000 0.527 257 Q N -0.684 118.974 119.800 -0.236 0.000 2.280 257 Q HA 0.246 4.601 4.340 0.025 0.000 0.201 257 Q C 1.319 177.276 176.000 -0.070 0.000 0.890 257 Q CA 0.244 55.937 55.803 -0.182 0.000 0.947 257 Q CB 0.730 29.341 28.738 -0.211 0.000 1.081 257 Q HN 0.268 nan 8.270 nan 0.000 0.502 258 G N 1.169 109.937 108.800 -0.053 0.000 2.141 258 G HA2 -0.213 3.762 3.960 0.025 0.000 0.242 258 G HA3 -0.213 3.762 3.960 0.025 0.000 0.242 258 G C -0.034 174.871 174.900 0.008 0.000 0.982 258 G CA -0.150 44.939 45.100 -0.018 0.000 0.662 258 G HN 0.078 nan 8.290 nan 0.000 0.527 259 K N 0.736 121.151 120.400 0.025 0.000 2.218 259 K HA 0.293 4.629 4.320 0.025 0.000 0.276 259 K C 0.089 176.712 176.600 0.039 0.000 1.022 259 K CA -0.715 55.602 56.287 0.050 0.000 0.946 259 K CB 0.501 33.062 32.500 0.102 0.000 1.000 259 K HN 0.146 nan 8.250 nan 0.000 0.468 260 N N 1.926 120.652 118.700 0.043 0.000 2.439 260 N HA 0.106 4.862 4.740 0.025 0.000 0.243 260 N C -0.684 174.861 175.510 0.058 0.000 1.088 260 N CA -0.132 52.951 53.050 0.056 0.000 0.940 260 N CB 0.629 39.172 38.487 0.094 0.000 1.180 260 N HN 0.144 nan 8.380 nan 0.000 0.505 261 V N 2.901 122.826 119.914 0.017 0.000 2.472 261 V HA 0.332 4.467 4.120 0.025 0.000 0.290 261 V C 0.145 176.201 176.094 -0.063 0.000 1.037 261 V CA -0.939 61.358 62.300 -0.005 0.000 0.908 261 V CB 1.739 33.569 31.823 0.012 0.000 0.985 261 V HN 0.375 nan 8.190 nan 0.000 0.454 262 L N 6.003 127.204 121.223 -0.036 0.000 2.280 262 L HA 0.617 4.972 4.340 0.025 0.000 0.287 262 L C -0.761 176.044 176.870 -0.109 0.000 1.023 262 L CA -0.261 54.524 54.840 -0.092 0.000 0.819 262 L CB 1.250 43.357 42.059 0.080 0.000 1.212 262 L HN 0.628 nan 8.230 nan 0.000 0.420 263 L N 6.426 127.539 121.223 -0.182 0.000 2.264 263 L HA 0.587 4.942 4.340 0.025 0.000 0.289 263 L C -0.634 176.066 176.870 -0.284 0.000 1.044 263 L CA 0.032 54.750 54.840 -0.202 0.000 0.807 263 L CB 1.097 43.022 42.059 -0.223 0.000 1.192 263 L HN 0.855 nan 8.230 nan 0.000 0.425 264 M N 7.176 126.644 119.600 -0.220 0.000 2.085 264 M HA 0.434 4.930 4.480 0.025 0.000 0.309 264 M C -1.489 174.670 176.300 -0.234 0.000 0.947 264 M CA -0.412 54.749 55.300 -0.232 0.000 0.918 264 M CB 1.211 33.737 32.600 -0.124 0.000 1.504 264 M HN 0.787 nan 8.290 nan 0.000 0.420 265 M N 5.013 124.438 119.600 -0.292 0.000 2.044 265 M HA 0.335 4.830 4.480 0.025 0.000 0.333 265 M C -1.611 174.606 176.300 -0.138 0.000 1.004 265 M CA -0.243 54.944 55.300 -0.189 0.000 0.954 265 M CB 0.765 33.282 32.600 -0.138 0.000 1.468 265 M HN 0.609 nan 8.290 nan 0.000 0.414 266 D N 3.864 124.175 120.400 -0.149 0.000 2.462 266 D HA 0.420 5.075 4.640 0.025 0.000 0.249 266 D C -1.287 174.952 176.300 -0.101 0.000 1.117 266 D CA 0.107 54.017 54.000 -0.150 0.000 0.900 266 D CB 0.930 41.577 40.800 -0.255 0.000 1.039 266 D HN 0.610 nan 8.370 nan 0.000 0.516 267 S N 0.763 116.434 115.700 -0.048 0.000 2.627 267 S HA 0.316 4.801 4.470 0.025 0.000 0.283 267 S C 0.668 175.279 174.600 0.018 0.000 1.127 267 S CA -0.734 57.443 58.200 -0.037 0.000 0.863 267 S CB 1.516 64.689 63.200 -0.046 0.000 1.121 267 S HN 0.046 nan 8.310 nan 0.000 0.479 268 V N 1.462 121.384 119.914 0.014 0.000 2.515 268 V HA -0.098 4.037 4.120 0.025 0.000 0.250 268 V C 2.221 178.352 176.094 0.061 0.000 1.058 268 V CA 2.772 65.102 62.300 0.048 0.000 1.064 268 V CB -1.295 30.501 31.823 -0.045 0.000 0.675 268 V HN 1.085 nan 8.190 nan 0.000 0.461 269 T N 0.329 114.878 114.554 -0.007 0.000 2.665 269 T HA -0.236 4.130 4.350 0.025 0.000 0.268 269 T C 1.953 176.670 174.700 0.027 0.000 1.035 269 T CA 2.046 64.142 62.100 -0.005 0.000 1.151 269 T CB -0.250 68.614 68.868 -0.008 0.000 0.862 269 T HN 0.499 nan 8.240 nan 0.000 0.438 270 R N -0.645 119.875 120.500 0.034 0.000 2.173 270 R HA 0.081 4.437 4.340 0.025 0.000 0.208 270 R C 2.277 178.595 176.300 0.031 0.000 1.035 270 R CA 0.480 56.597 56.100 0.029 0.000 1.004 270 R CB -0.381 29.931 30.300 0.019 0.000 0.917 270 R HN 0.513 nan 8.270 nan 0.000 0.462 271 Y N 1.876 122.162 120.300 -0.023 0.000 2.114 271 Y HA -0.289 4.273 4.550 0.021 0.000 0.282 271 Y C 2.238 178.136 175.900 -0.003 0.000 1.165 271 Y CA 1.609 59.696 58.100 -0.023 0.000 1.148 271 Y CB -0.417 38.004 38.460 -0.065 0.000 0.972 271 Y HN 0.004 nan 8.280 nan 0.000 0.504 272 A N 0.704 123.303 122.820 -0.369 0.000 1.930 272 A HA -0.128 4.207 4.320 0.025 0.000 0.217 272 A C 2.301 179.837 177.584 -0.081 0.000 1.175 272 A CA 1.521 53.320 52.037 -0.396 0.000 0.627 272 A CB -0.594 18.255 19.000 -0.251 0.000 0.815 272 A HN 0.583 nan 8.150 nan 0.000 0.443 273 R N -0.434 120.081 120.500 0.025 0.000 2.081 273 R HA -0.069 4.287 4.340 0.025 0.000 0.235 273 R C 2.476 178.736 176.300 -0.067 0.000 1.131 273 R CA 1.245 57.369 56.100 0.040 0.000 0.960 273 R CB -0.445 29.869 30.300 0.023 0.000 0.856 273 R HN 0.500 nan 8.270 nan 0.000 0.436 274 A N 1.276 124.027 122.820 -0.115 0.000 1.898 274 A HA -0.060 4.275 4.320 0.025 0.000 0.216 274 A C 2.380 179.884 177.584 -0.134 0.000 1.181 274 A CA 1.520 53.495 52.037 -0.103 0.000 0.620 274 A CB -0.626 18.335 19.000 -0.065 0.000 0.819 274 A HN 0.382 nan 8.150 nan 0.000 0.442 275 A N -0.135 122.519 122.820 -0.278 0.000 1.940 275 A HA -0.189 4.147 4.320 0.025 0.000 0.219 275 A C 2.254 179.777 177.584 -0.102 0.000 1.176 275 A CA 1.764 53.664 52.037 -0.230 0.000 0.631 275 A CB -0.532 18.183 19.000 -0.475 0.000 0.814 275 A HN 0.585 nan 8.150 nan 0.000 0.446 276 R N -0.216 120.239 120.500 -0.074 0.000 2.070 276 R HA -0.179 4.177 4.340 0.025 0.000 0.233 276 R C 1.375 177.635 176.300 -0.067 0.000 1.137 276 R CA 1.993 58.071 56.100 -0.037 0.000 0.945 276 R CB -0.497 29.752 30.300 -0.086 0.000 0.845 276 R HN 0.421 nan 8.270 nan 0.000 0.430 277 D N 0.178 120.532 120.400 -0.078 0.000 2.144 277 D HA -0.125 4.530 4.640 0.025 0.000 0.199 277 D C 2.005 178.282 176.300 -0.039 0.000 0.984 277 D CA 1.140 55.102 54.000 -0.063 0.000 0.834 277 D CB -0.172 40.593 40.800 -0.058 0.000 0.955 277 D HN 0.124 nan 8.370 nan 0.000 0.465 278 V N 0.944 120.839 119.914 -0.032 0.000 2.343 278 V HA -0.158 3.978 4.120 0.025 0.000 0.247 278 V C 2.523 178.614 176.094 -0.006 0.000 1.051 278 V CA 2.060 64.352 62.300 -0.013 0.000 1.036 278 V CB -0.945 30.877 31.823 -0.002 0.000 0.654 278 V HN 0.248 nan 8.190 nan 0.000 0.451 279 G N -0.245 108.552 108.800 -0.005 0.000 2.404 279 G HA2 -0.174 3.802 3.960 0.025 0.000 0.215 279 G HA3 -0.174 3.802 3.960 0.025 0.000 0.215 279 G C 1.568 176.471 174.900 0.005 0.000 1.174 279 G CA 0.807 45.913 45.100 0.010 0.000 0.780 279 G HN 0.458 nan 8.290 nan 0.000 0.537 280 L N 0.864 122.082 121.223 -0.009 0.000 2.079 280 L HA -0.108 4.248 4.340 0.025 0.000 0.210 280 L C 3.393 180.257 176.870 -0.011 0.000 1.081 280 L CA 1.009 55.840 54.840 -0.014 0.000 0.752 280 L CB -0.463 41.575 42.059 -0.036 0.000 0.896 280 L HN 0.306 nan 8.230 nan 0.000 0.433 281 A N 0.256 123.068 122.820 -0.013 0.000 1.933 281 A HA -0.207 4.128 4.320 0.025 0.000 0.218 281 A C 2.422 180.004 177.584 -0.004 0.000 1.175 281 A CA 1.947 53.978 52.037 -0.010 0.000 0.628 281 A CB -0.634 18.360 19.000 -0.010 0.000 0.814 281 A HN 0.527 nan 8.150 nan 0.000 0.444 282 S N -2.068 113.632 115.700 0.001 0.000 2.607 282 S HA 0.376 4.862 4.470 0.025 0.000 0.224 282 S C 1.316 175.920 174.600 0.006 0.000 0.969 282 S CA 1.059 59.261 58.200 0.004 0.000 0.927 282 S CB -0.211 62.993 63.200 0.008 0.000 0.772 282 S HN 1.901 nan 8.310 nan 0.000 0.533 283 G N 0.400 109.204 108.800 0.005 0.000 2.184 283 G HA2 -0.199 3.776 3.960 0.025 0.000 0.206 283 G HA3 -0.199 3.776 3.960 0.025 0.000 0.206 283 G C -0.282 174.626 174.900 0.013 0.000 0.995 283 G CA -0.210 44.895 45.100 0.007 0.000 0.651 283 G HN 0.578 nan 8.290 nan 0.000 0.511 284 E N 2.105 122.316 120.200 0.019 0.000 2.392 284 E HA 0.359 4.725 4.350 0.025 0.000 0.264 284 E C -1.871 174.746 176.600 0.028 0.000 1.024 284 E CA -0.963 55.455 56.400 0.030 0.000 0.903 284 E CB 1.021 30.747 29.700 0.043 0.000 0.963 284 E HN 0.314 nan 8.360 nan 0.000 0.432 285 P HA 0.042 nan 4.420 nan 0.000 0.278 285 P C -0.698 176.632 177.300 0.050 0.000 1.266 285 P CA -0.511 62.609 63.100 0.033 0.000 0.807 285 P CB 0.579 32.297 31.700 0.031 0.000 1.094 286 D N 0.181 120.605 120.400 0.040 0.000 2.401 286 D HA -0.018 4.637 4.640 0.025 0.000 0.254 286 D C 0.563 176.916 176.300 0.088 0.000 1.192 286 D CA 0.114 54.149 54.000 0.059 0.000 0.885 286 D CB 0.732 41.547 40.800 0.026 0.000 1.147 286 D HN -0.010 nan 8.370 nan 0.000 0.478 287 V N 4.695 124.699 119.914 0.150 0.000 2.690 287 V HA 0.239 4.374 4.120 0.025 0.000 0.240 287 V C 0.569 176.736 176.094 0.122 0.000 1.078 287 V CA 0.629 63.003 62.300 0.124 0.000 1.102 287 V CB 0.122 32.014 31.823 0.117 0.000 0.800 287 V HN 0.618 nan 8.190 nan 0.000 0.479 288 R N -1.250 119.395 120.500 0.242 0.000 2.510 288 R HA 0.485 4.841 4.340 0.025 0.000 0.287 288 R C 0.399 176.924 176.300 0.374 0.000 1.084 288 R CA 0.344 56.581 56.100 0.229 0.000 0.934 288 R CB 1.353 31.714 30.300 0.102 0.000 1.201 288 R HN 0.515 nan 8.270 nan 0.000 0.431 289 G N 2.141 111.084 108.800 0.238 0.000 2.203 289 G HA2 -0.245 3.730 3.960 0.025 0.000 0.263 289 G HA3 -0.245 3.730 3.960 0.025 0.000 0.263 289 G C 0.772 175.724 174.900 0.087 0.000 1.012 289 G CA 0.635 45.872 45.100 0.228 0.000 0.749 289 G HN 1.580 nan 8.290 nan 0.000 0.512 290 G N -2.261 106.548 108.800 0.016 0.000 2.213 290 G HA2 -0.170 3.806 3.960 0.025 0.000 0.236 290 G HA3 -0.170 3.806 3.960 0.025 0.000 0.236 290 G C 0.314 175.058 174.900 -0.260 0.000 0.991 290 G CA 0.340 45.333 45.100 -0.179 0.000 0.629 290 G HN 1.181 nan 8.290 nan 0.000 0.517 291 F N 3.561 123.541 119.950 0.050 0.000 2.404 291 F HA 0.525 5.065 4.527 0.022 0.000 0.345 291 F C -1.155 174.707 175.800 0.104 0.000 1.110 291 F CA -2.154 55.839 58.000 -0.013 0.000 1.130 291 F CB 1.422 40.291 39.000 -0.219 0.000 1.129 291 F HN -0.103 nan 8.300 nan 0.000 0.500 292 P HA 0.186 nan 4.420 nan 0.000 0.276 292 P C -2.396 175.064 177.300 0.267 0.000 1.252 292 P CA -1.671 61.542 63.100 0.189 0.000 0.802 292 P CB 0.819 32.576 31.700 0.096 0.000 1.035 293 P HA -0.201 nan 4.420 nan 0.000 0.216 293 P C 1.839 179.273 177.300 0.222 0.000 1.150 293 P CA 2.105 65.368 63.100 0.273 0.000 0.843 293 P CB -0.418 31.375 31.700 0.155 0.000 0.787 294 S N -1.340 114.445 115.700 0.141 0.000 2.382 294 S HA -0.132 4.353 4.470 0.025 0.000 0.228 294 S C 1.965 176.621 174.600 0.094 0.000 1.027 294 S CA 1.466 59.734 58.200 0.114 0.000 0.991 294 S CB -1.745 61.510 63.200 0.092 0.000 0.823 294 S HN -0.029 nan 8.310 nan 0.000 0.469 295 V N 1.056 120.981 119.914 0.017 0.000 2.295 295 V HA -0.110 4.025 4.120 0.025 0.000 0.246 295 V C 2.294 178.305 176.094 -0.138 0.000 1.049 295 V CA 1.911 64.142 62.300 -0.115 0.000 1.024 295 V CB -1.152 30.507 31.823 -0.273 0.000 0.648 295 V HN 0.426 nan 8.190 nan 0.000 0.447 296 F N 1.464 121.426 119.950 0.020 0.000 2.102 296 F HA -0.208 4.321 4.527 0.003 0.000 0.298 296 F C 2.880 178.685 175.800 0.008 0.000 1.105 296 F CA 1.818 59.812 58.000 -0.010 0.000 1.239 296 F CB -1.149 37.846 39.000 -0.009 0.000 0.991 296 F HN 0.264 nan 8.300 nan 0.000 0.474 297 S N -0.494 115.330 115.700 0.207 0.000 2.419 297 S HA -0.194 4.291 4.470 0.025 0.000 0.233 297 S C 2.146 176.805 174.600 0.098 0.000 1.016 297 S CA 1.237 59.515 58.200 0.130 0.000 0.974 297 S CB -1.014 62.256 63.200 0.118 0.000 0.786 297 S HN 0.424 nan 8.310 nan 0.000 0.492 298 S N 1.676 117.444 115.700 0.114 0.000 2.428 298 S HA 0.103 4.589 4.470 0.025 0.000 0.230 298 S C 1.856 176.474 174.600 0.030 0.000 1.014 298 S CA 0.630 58.907 58.200 0.128 0.000 0.957 298 S CB -0.801 62.567 63.200 0.278 0.000 0.784 298 S HN 0.548 nan 8.310 nan 0.000 0.499 299 L N 1.576 122.803 121.223 0.007 0.000 1.970 299 L HA -0.019 4.336 4.340 0.025 0.000 0.212 299 L C -0.509 176.277 176.870 -0.140 0.000 1.071 299 L CA 1.609 56.393 54.840 -0.093 0.000 0.751 299 L CB -1.613 40.402 42.059 -0.074 0.000 0.889 299 L HN 0.292 nan 8.230 nan 0.000 0.432 300 P HA -0.148 nan 4.420 nan 0.000 0.217 300 P C 1.286 178.537 177.300 -0.082 0.000 1.150 300 P CA 1.314 64.368 63.100 -0.077 0.000 0.832 300 P CB 0.003 31.685 31.700 -0.030 0.000 0.787 301 K N -0.573 119.791 120.400 -0.060 0.000 2.057 301 K HA -0.091 4.244 4.320 0.025 0.000 0.207 301 K C 2.130 178.662 176.600 -0.113 0.000 1.049 301 K CA 1.076 57.330 56.287 -0.056 0.000 0.931 301 K CB -0.723 31.767 32.500 -0.017 0.000 0.714 301 K HN 0.157 nan 8.250 nan 0.000 0.440 302 L N 0.383 121.483 121.223 -0.205 0.000 1.994 302 L HA -0.212 4.143 4.340 0.025 0.000 0.208 302 L C 2.121 178.850 176.870 -0.234 0.000 1.071 302 L CA 1.002 55.643 54.840 -0.332 0.000 0.745 302 L CB -0.197 41.527 42.059 -0.559 0.000 0.892 302 L HN 0.145 nan 8.230 nan 0.000 0.431 303 L N -0.228 120.839 121.223 -0.260 0.000 2.217 303 L HA -0.165 4.190 4.340 0.025 0.000 0.211 303 L C 2.524 179.340 176.870 -0.090 0.000 1.107 303 L CA 1.302 56.012 54.840 -0.216 0.000 0.783 303 L CB -0.739 41.110 42.059 -0.350 0.000 0.919 303 L HN 0.359 nan 8.230 nan 0.000 0.442 304 E N 0.109 120.259 120.200 -0.083 0.000 2.209 304 E HA -0.260 4.105 4.350 0.025 0.000 0.196 304 E C 1.976 178.558 176.600 -0.031 0.000 0.993 304 E CA 1.153 57.526 56.400 -0.046 0.000 0.819 304 E CB -0.140 29.538 29.700 -0.038 0.000 0.745 304 E HN 0.468 nan 8.360 nan 0.000 0.477 305 R N 0.512 120.990 120.500 -0.036 0.000 2.240 305 R HA 0.189 4.544 4.340 0.025 0.000 0.203 305 R C 0.820 177.112 176.300 -0.014 0.000 1.011 305 R CA 0.413 56.500 56.100 -0.022 0.000 1.007 305 R CB 0.204 30.486 30.300 -0.029 0.000 0.911 305 R HN 0.135 nan 8.270 nan 0.000 0.468 306 A N 0.637 123.455 122.820 -0.004 0.000 2.286 306 A HA 0.664 4.999 4.320 0.025 0.000 0.286 306 A C 0.289 177.859 177.584 -0.024 0.000 1.097 306 A CA 0.288 52.317 52.037 -0.014 0.000 0.821 306 A CB 0.824 19.828 19.000 0.007 0.000 1.076 306 A HN 0.313 nan 8.150 nan 0.000 0.490 307 G N 0.139 108.913 108.800 -0.043 0.000 2.350 307 G HA2 0.421 4.396 3.960 0.025 0.000 0.304 307 G HA3 0.421 4.396 3.960 0.025 0.000 0.304 307 G C -3.504 171.369 174.900 -0.045 0.000 1.421 307 G CA -0.453 44.622 45.100 -0.042 0.000 0.934 307 G HN 0.653 nan 8.290 nan 0.000 0.632 308 P HA 0.532 nan 4.420 nan 0.000 0.272 308 P C -0.150 177.136 177.300 -0.023 0.000 1.240 308 P CA 0.454 63.535 63.100 -0.031 0.000 0.791 308 P CB 1.484 33.170 31.700 -0.024 0.000 0.978 309 A N 1.433 124.241 122.820 -0.019 0.000 2.612 309 A HA 0.585 4.921 4.320 0.025 0.000 0.293 309 A C -2.145 175.430 177.584 -0.014 0.000 1.075 309 A CA -1.011 51.016 52.037 -0.017 0.000 0.680 309 A CB 0.520 19.507 19.000 -0.021 0.000 1.279 309 A HN 0.262 nan 8.150 nan 0.000 0.411 310 P HA -0.102 nan 4.420 nan 0.000 0.213 310 P C 0.089 177.380 177.300 -0.014 0.000 1.170 310 P CA 1.262 64.355 63.100 -0.013 0.000 0.898 310 P CB 0.140 31.832 31.700 -0.014 0.000 0.787 311 K N 0.733 121.121 120.400 -0.021 0.000 2.267 311 K HA 0.417 4.752 4.320 0.025 0.000 0.282 311 K C 0.736 177.322 176.600 -0.023 0.000 1.078 311 K CA 0.240 56.513 56.287 -0.025 0.000 0.903 311 K CB 0.547 33.025 32.500 -0.038 0.000 1.111 311 K HN 0.251 nan 8.250 nan 0.000 0.475 312 G N 2.172 110.964 108.800 -0.013 0.000 2.698 312 G HA2 -0.259 3.717 3.960 0.025 0.000 0.233 312 G HA3 -0.259 3.717 3.960 0.025 0.000 0.233 312 G C -0.709 174.185 174.900 -0.010 0.000 1.352 312 G CA -0.204 44.892 45.100 -0.006 0.000 0.879 312 G HN 0.816 nan 8.290 nan 0.000 0.567 313 S N -1.815 113.879 115.700 -0.011 0.000 2.567 313 S HA 0.693 5.178 4.470 0.025 0.000 0.270 313 S C -0.995 173.576 174.600 -0.049 0.000 1.152 313 S CA -0.418 57.763 58.200 -0.031 0.000 0.835 313 S CB 1.711 64.890 63.200 -0.035 0.000 1.115 313 S HN 1.368 nan 8.310 nan 0.000 0.459 314 I N 1.938 122.463 120.570 -0.075 0.000 2.410 314 I HA 0.379 4.565 4.170 0.025 0.000 0.286 314 I C -0.474 175.532 176.117 -0.186 0.000 1.009 314 I CA -0.408 60.826 61.300 -0.110 0.000 1.111 314 I CB 2.061 40.018 38.000 -0.072 0.000 1.262 314 I HN 0.649 nan 8.210 nan 0.000 0.443 315 T N 5.309 119.670 114.554 -0.322 0.000 2.795 315 T HA 0.693 5.058 4.350 0.025 0.000 0.282 315 T C -0.084 174.381 174.700 -0.392 0.000 0.980 315 T CA -0.495 61.328 62.100 -0.461 0.000 1.012 315 T CB 1.586 69.839 68.868 -1.025 0.000 0.936 315 T HN 0.670 nan 8.240 nan 0.000 0.457 316 A N 3.429 126.062 122.820 -0.312 0.000 2.386 316 A HA 0.842 5.177 4.320 0.025 0.000 0.311 316 A C -0.803 176.533 177.584 -0.414 0.000 1.068 316 A CA -0.756 51.039 52.037 -0.403 0.000 0.743 316 A CB 0.875 19.622 19.000 -0.422 0.000 1.258 316 A HN 0.849 nan 8.150 nan 0.000 0.429 317 I N 1.949 122.201 120.570 -0.531 0.000 2.418 317 I HA 0.382 4.568 4.170 0.025 0.000 0.287 317 I C -1.527 174.278 176.117 -0.520 0.000 1.008 317 I CA -0.378 60.711 61.300 -0.352 0.000 1.104 317 I CB 1.607 39.500 38.000 -0.177 0.000 1.264 317 I HN 0.662 nan 8.210 nan 0.000 0.438 318 Y N 3.258 123.483 120.300 -0.126 0.000 2.376 318 Y HA 0.433 5.000 4.550 0.028 0.000 0.340 318 Y C 0.631 176.407 175.900 -0.207 0.000 0.965 318 Y CA -0.950 57.051 58.100 -0.166 0.000 1.078 318 Y CB 2.117 40.469 38.460 -0.179 0.000 1.193 318 Y HN 0.482 nan 8.280 nan 0.000 0.452 319 T N -0.257 114.255 114.554 -0.070 0.000 2.907 319 T HA 0.753 5.118 4.350 0.025 0.000 0.284 319 T C -0.803 173.771 174.700 -0.210 0.000 1.004 319 T CA -0.708 61.299 62.100 -0.154 0.000 1.063 319 T CB 1.241 70.039 68.868 -0.118 0.000 0.992 319 T HN 0.352 nan 8.240 nan 0.000 0.483 320 V N 4.192 123.900 119.914 -0.342 0.000 2.444 320 V HA 0.374 4.509 4.120 0.025 0.000 0.294 320 V C -0.060 175.954 176.094 -0.135 0.000 1.022 320 V CA -0.960 61.145 62.300 -0.324 0.000 0.850 320 V CB 1.411 32.815 31.823 -0.699 0.000 0.992 320 V HN 0.852 nan 8.190 nan 0.000 0.426 321 L N 5.887 127.081 121.223 -0.048 0.000 2.290 321 L HA 0.510 4.865 4.340 0.025 0.000 0.284 321 L C -0.418 176.484 176.870 0.052 0.000 1.078 321 L CA -0.315 54.529 54.840 0.008 0.000 0.815 321 L CB 0.963 43.026 42.059 0.007 0.000 1.162 321 L HN 0.423 nan 8.230 nan 0.000 0.435 322 L N 3.621 124.892 121.223 0.080 0.000 2.289 322 L HA 0.356 4.711 4.340 0.025 0.000 0.285 322 L C 0.280 177.192 176.870 0.070 0.000 1.049 322 L CA -0.645 54.253 54.840 0.096 0.000 0.804 322 L CB 1.161 43.291 42.059 0.119 0.000 1.195 322 L HN 0.525 nan 8.230 nan 0.000 0.428 323 E N 1.332 121.571 120.200 0.065 0.000 2.277 323 E HA 0.189 4.554 4.350 0.025 0.000 0.274 323 E C -0.281 176.348 176.600 0.048 0.000 1.022 323 E CA -0.279 56.152 56.400 0.052 0.000 0.853 323 E CB 1.692 31.422 29.700 0.050 0.000 1.086 323 E HN 0.387 nan 8.360 nan 0.000 0.397 324 S N 2.386 118.110 115.700 0.040 0.000 3.697 324 S HA 0.077 4.562 4.470 0.025 0.000 0.207 324 S C -0.316 174.303 174.600 0.031 0.000 1.459 324 S CA -0.276 57.945 58.200 0.036 0.000 1.122 324 S CB -0.546 62.674 63.200 0.033 0.000 1.311 324 S HN 0.397 nan 8.310 nan 0.000 0.487 325 D N -0.621 119.799 120.400 0.033 0.000 2.652 325 D HA 0.258 4.913 4.640 0.025 0.000 0.285 325 D C -0.442 175.876 176.300 0.031 0.000 1.173 325 D CA -0.976 53.042 54.000 0.029 0.000 0.981 325 D CB 0.299 41.116 40.800 0.029 0.000 1.440 325 D HN -0.096 nan 8.370 nan 0.000 0.485 326 N N -0.527 118.190 118.700 0.028 0.000 2.389 326 N HA 0.201 4.956 4.740 0.025 0.000 0.260 326 N C -0.651 174.878 175.510 0.032 0.000 1.191 326 N CA -0.127 52.940 53.050 0.027 0.000 0.885 326 N CB 1.156 39.656 38.487 0.021 0.000 1.162 326 N HN 0.195 nan 8.380 nan 0.000 0.512 327 V N 1.549 121.486 119.914 0.039 0.000 2.498 327 V HA 0.080 4.215 4.120 0.025 0.000 0.279 327 V C 0.721 176.851 176.094 0.060 0.000 1.048 327 V CA -0.908 61.420 62.300 0.047 0.000 0.967 327 V CB 1.000 32.852 31.823 0.048 0.000 0.988 327 V HN 0.282 nan 8.190 nan 0.000 0.473 328 N N 3.175 121.913 118.700 0.063 0.000 2.407 328 N HA -0.005 4.750 4.740 0.025 0.000 0.250 328 N C -0.543 175.031 175.510 0.106 0.000 1.236 328 N CA 0.157 53.251 53.050 0.073 0.000 0.879 328 N CB 0.578 39.105 38.487 0.068 0.000 1.088 328 N HN 0.791 nan 8.380 nan 0.000 0.450 329 D N 3.478 123.939 120.400 0.103 0.000 2.464 329 D HA 0.315 4.970 4.640 0.025 0.000 0.243 329 D C -2.007 174.348 176.300 0.092 0.000 1.104 329 D CA -2.248 51.823 54.000 0.118 0.000 0.883 329 D CB 1.255 42.116 40.800 0.101 0.000 1.050 329 D HN 0.386 nan 8.370 nan 0.000 0.524 330 P HA -0.081 nan 4.420 nan 0.000 0.226 330 P C 1.489 178.842 177.300 0.088 0.000 1.153 330 P CA 0.278 63.466 63.100 0.147 0.000 0.777 330 P CB 0.596 32.480 31.700 0.307 0.000 0.794 331 I N 0.254 120.734 120.570 -0.150 0.000 2.233 331 I HA -0.070 4.116 4.170 0.025 0.000 0.243 331 I C 2.660 178.735 176.117 -0.070 0.000 1.093 331 I CA 1.694 62.848 61.300 -0.244 0.000 1.380 331 I CB -2.103 35.600 38.000 -0.494 0.000 1.067 331 I HN 0.013 nan 8.210 nan 0.000 0.413 332 G N 1.081 109.878 108.800 -0.004 0.000 2.469 332 G HA2 -0.271 3.705 3.960 0.025 0.000 0.219 332 G HA3 -0.271 3.705 3.960 0.025 0.000 0.219 332 G C 1.261 176.242 174.900 0.135 0.000 1.150 332 G CA 0.968 46.141 45.100 0.122 0.000 0.763 332 G HN 0.306 nan 8.290 nan 0.000 0.561 333 D N 0.803 121.249 120.400 0.078 0.000 2.092 333 D HA -0.091 4.564 4.640 0.025 0.000 0.193 333 D C 2.527 178.852 176.300 0.041 0.000 0.994 333 D CA 1.161 55.189 54.000 0.047 0.000 0.828 333 D CB -0.231 40.590 40.800 0.036 0.000 0.963 333 D HN 0.261 nan 8.370 nan 0.000 0.450 334 E N 0.509 120.740 120.200 0.051 0.000 2.085 334 E HA -0.103 4.262 4.350 0.025 0.000 0.194 334 E C 2.498 179.106 176.600 0.013 0.000 0.994 334 E CA 0.346 56.770 56.400 0.039 0.000 0.801 334 E CB -0.571 29.184 29.700 0.091 0.000 0.743 334 E HN 0.188 nan 8.360 nan 0.000 0.453 335 V N 1.555 121.474 119.914 0.009 0.000 2.343 335 V HA -0.249 3.886 4.120 0.025 0.000 0.247 335 V C 2.466 178.606 176.094 0.076 0.000 1.051 335 V CA 1.777 64.074 62.300 -0.006 0.000 1.036 335 V CB -0.501 31.293 31.823 -0.049 0.000 0.654 335 V HN 0.186 nan 8.190 nan 0.000 0.451 336 R N 0.085 120.666 120.500 0.135 0.000 2.103 336 R HA -0.169 4.187 4.340 0.025 0.000 0.242 336 R C 2.491 178.795 176.300 0.008 0.000 1.142 336 R CA 1.878 58.021 56.100 0.073 0.000 0.960 336 R CB -0.495 29.774 30.300 -0.052 0.000 0.858 336 R HN 0.474 nan 8.270 nan 0.000 0.439 337 S N 0.381 116.082 115.700 0.001 0.000 2.428 337 S HA -0.008 4.477 4.470 0.025 0.000 0.230 337 S C 1.849 176.449 174.600 0.001 0.000 1.014 337 S CA 0.845 59.041 58.200 -0.007 0.000 0.957 337 S CB -0.004 63.189 63.200 -0.011 0.000 0.784 337 S HN 0.242 nan 8.310 nan 0.000 0.499 338 I N 0.824 121.393 120.570 -0.001 0.000 2.703 338 I HA 0.076 4.261 4.170 0.025 0.000 0.259 338 I C 0.344 176.466 176.117 0.008 0.000 1.151 338 I CA 0.253 61.545 61.300 -0.013 0.000 1.470 338 I CB -0.144 37.825 38.000 -0.053 0.000 1.112 338 I HN 0.091 nan 8.210 nan 0.000 0.437 339 L N 1.889 123.135 121.223 0.039 0.000 2.467 339 L HA -0.009 4.346 4.340 0.025 0.000 0.270 339 L C 0.736 177.662 176.870 0.093 0.000 1.205 339 L CA 0.122 55.011 54.840 0.081 0.000 0.828 339 L CB 0.291 42.444 42.059 0.156 0.000 1.101 339 L HN 0.173 nan 8.230 nan 0.000 0.479 340 D N 1.141 121.595 120.400 0.090 0.000 2.339 340 D HA 0.176 4.831 4.640 0.025 0.000 0.217 340 D C 0.610 176.974 176.300 0.107 0.000 1.050 340 D CA 0.388 54.438 54.000 0.082 0.000 0.856 340 D CB 0.830 41.660 40.800 0.050 0.000 0.922 340 D HN 0.677 nan 8.370 nan 0.000 0.518 341 G N 0.603 109.494 108.800 0.151 0.000 2.702 341 G HA2 0.401 4.377 3.960 0.025 0.000 0.296 341 G HA3 0.401 4.377 3.960 0.025 0.000 0.296 341 G C -1.554 173.503 174.900 0.262 0.000 1.463 341 G CA -0.866 44.327 45.100 0.155 0.000 0.890 341 G HN 0.148 nan 8.290 nan 0.000 0.534 342 H N 0.463 119.615 119.070 0.136 0.000 2.771 342 H HA 0.652 5.234 4.556 0.042 0.000 0.361 342 H C -1.572 173.858 175.328 0.169 0.000 1.108 342 H CA -1.172 55.006 56.048 0.217 0.000 1.201 342 H CB 1.979 31.862 29.762 0.201 0.000 1.681 342 H HN 0.328 nan 8.280 nan 0.000 0.534 343 I N 3.843 124.569 120.570 0.261 0.000 2.389 343 I HA 0.195 4.380 4.170 0.025 0.000 0.288 343 I C -0.026 176.243 176.117 0.254 0.000 0.999 343 I CA -0.871 60.524 61.300 0.158 0.000 1.129 343 I CB 1.533 39.606 38.000 0.123 0.000 1.288 343 I HN 0.377 nan 8.210 nan 0.000 0.444 344 V N 7.211 127.227 119.914 0.170 0.000 2.347 344 V HA 0.443 4.578 4.120 0.025 0.000 0.280 344 V C 0.251 176.416 176.094 0.119 0.000 1.021 344 V CA -0.616 61.788 62.300 0.174 0.000 0.847 344 V CB 1.731 33.621 31.823 0.111 0.000 0.990 344 V HN 0.422 nan 8.190 nan 0.000 0.444 345 L N 4.972 126.277 121.223 0.135 0.000 2.325 345 L HA 0.751 5.106 4.340 0.025 0.000 0.279 345 L C 0.442 177.361 176.870 0.081 0.000 1.054 345 L CA -0.282 54.621 54.840 0.104 0.000 0.804 345 L CB 1.829 43.964 42.059 0.127 0.000 1.200 345 L HN 0.761 nan 8.230 nan 0.000 0.436 346 T N -1.692 112.887 114.554 0.041 0.000 2.887 346 T HA 0.360 4.725 4.350 0.025 0.000 0.288 346 T C 0.637 175.345 174.700 0.014 0.000 1.021 346 T CA -0.873 61.240 62.100 0.022 0.000 1.000 346 T CB 2.343 71.204 68.868 -0.012 0.000 1.034 346 T HN 0.605 nan 8.240 nan 0.000 0.467 347 R N 0.338 120.852 120.500 0.025 0.000 2.120 347 R HA -0.088 4.267 4.340 0.025 0.000 0.234 347 R C 1.721 178.015 176.300 -0.010 0.000 1.123 347 R CA 1.595 57.709 56.100 0.025 0.000 0.975 347 R CB -0.190 30.129 30.300 0.033 0.000 0.866 347 R HN 0.773 nan 8.270 nan 0.000 0.446 348 E N 0.289 120.474 120.200 -0.026 0.000 2.085 348 E HA -0.190 4.176 4.350 0.025 0.000 0.194 348 E C 1.818 178.362 176.600 -0.094 0.000 0.994 348 E CA 1.244 57.616 56.400 -0.046 0.000 0.801 348 E CB -0.117 29.558 29.700 -0.042 0.000 0.743 348 E HN 0.323 nan 8.360 nan 0.000 0.453 349 L N -0.179 120.957 121.223 -0.145 0.000 2.072 349 L HA -0.049 4.306 4.340 0.025 0.000 0.205 349 L C 2.339 179.041 176.870 -0.281 0.000 1.079 349 L CA 0.962 55.648 54.840 -0.257 0.000 0.752 349 L CB -0.421 41.393 42.059 -0.408 0.000 0.906 349 L HN 0.145 nan 8.230 nan 0.000 0.436 350 A N -0.264 122.417 122.820 -0.232 0.000 1.972 350 A HA -0.199 4.136 4.320 0.025 0.000 0.219 350 A C 2.120 179.596 177.584 -0.181 0.000 1.169 350 A CA 1.405 53.252 52.037 -0.317 0.000 0.635 350 A CB -0.373 18.684 19.000 0.096 0.000 0.810 350 A HN 0.437 nan 8.150 nan 0.000 0.446 351 E N -0.348 119.804 120.200 -0.080 0.000 2.268 351 E HA -0.120 4.245 4.350 0.025 0.000 0.195 351 E C 1.034 177.604 176.600 -0.049 0.000 0.995 351 E CA 0.664 57.047 56.400 -0.029 0.000 0.836 351 E CB 0.006 29.701 29.700 -0.007 0.000 0.763 351 E HN 0.466 nan 8.360 nan 0.000 0.491 352 E N 0.573 120.715 120.200 -0.097 0.000 2.502 352 E HA -0.014 4.351 4.350 0.025 0.000 0.194 352 E C 0.020 176.562 176.600 -0.096 0.000 1.062 352 E CA -0.046 56.313 56.400 -0.067 0.000 0.867 352 E CB -0.044 29.629 29.700 -0.045 0.000 0.888 352 E HN 0.163 nan 8.360 nan 0.000 0.510 353 N N 0.849 119.430 118.700 -0.198 0.000 2.714 353 N HA -0.262 4.493 4.740 0.025 0.000 0.250 353 N C -0.306 174.999 175.510 -0.343 0.000 1.117 353 N CA 0.839 53.752 53.050 -0.228 0.000 0.719 353 N CB -2.187 36.319 38.487 0.031 0.000 1.081 353 N HN 0.520 nan 8.380 nan 0.000 0.557 354 H N -0.532 118.191 119.070 -0.580 0.000 2.846 354 H HA 0.382 4.955 4.556 0.027 0.000 0.278 354 H C -0.670 174.297 175.328 -0.601 0.000 1.117 354 H CA -0.226 55.575 56.048 -0.412 0.000 1.406 354 H CB 0.079 29.689 29.762 -0.254 0.000 1.445 354 H HN -0.055 nan 8.280 nan 0.000 0.469 355 F N 5.470 125.476 119.950 0.093 0.000 2.565 355 F HA 0.340 4.881 4.527 0.023 0.000 0.313 355 F C -2.205 173.601 175.800 0.010 0.000 1.091 355 F CA -2.981 55.071 58.000 0.087 0.000 0.915 355 F CB 1.643 40.669 39.000 0.043 0.000 1.208 355 F HN 0.529 nan 8.300 nan 0.000 0.453 356 P HA 0.139 nan 4.420 nan 0.000 0.269 356 P C -0.381 177.107 177.300 0.314 0.000 1.209 356 P CA -0.186 63.101 63.100 0.310 0.000 0.776 356 P CB 0.701 32.500 31.700 0.166 0.000 0.876 357 A N 3.847 126.848 122.820 0.301 0.000 2.728 357 A HA 0.145 4.480 4.320 0.025 0.000 0.258 357 A C 0.545 178.154 177.584 0.041 0.000 1.454 357 A CA -0.167 51.933 52.037 0.105 0.000 1.146 357 A CB -1.428 17.624 19.000 0.085 0.000 0.985 357 A HN 0.482 nan 8.150 nan 0.000 0.603 358 I N 0.860 121.475 120.570 0.075 0.000 2.452 358 I HA 0.036 4.221 4.170 0.025 0.000 0.287 358 I C 0.116 176.226 176.117 -0.011 0.000 1.079 358 I CA -0.232 61.098 61.300 0.050 0.000 1.387 358 I CB 0.771 38.815 38.000 0.073 0.000 1.404 358 I HN 0.238 nan 8.210 nan 0.000 0.522 359 D N 7.625 128.016 120.400 -0.016 0.000 2.352 359 D HA 0.075 4.730 4.640 0.025 0.000 0.245 359 D C 1.092 177.388 176.300 -0.007 0.000 1.224 359 D CA -0.340 53.640 54.000 -0.033 0.000 0.879 359 D CB 1.041 41.826 40.800 -0.026 0.000 1.057 359 D HN 0.333 nan 8.370 nan 0.000 0.491 360 I N 3.587 124.156 120.570 -0.000 0.000 2.286 360 I HA -0.127 4.058 4.170 0.025 0.000 0.248 360 I C 2.384 178.501 176.117 -0.001 0.000 1.115 360 I CA 0.857 62.163 61.300 0.010 0.000 1.392 360 I CB -1.372 36.649 38.000 0.035 0.000 1.065 360 I HN 0.479 nan 8.210 nan 0.000 0.418 361 G N 0.562 109.363 108.800 0.002 0.000 2.443 361 G HA2 -0.125 3.850 3.960 0.025 0.000 0.219 361 G HA3 -0.125 3.850 3.960 0.025 0.000 0.219 361 G C 1.723 176.627 174.900 0.007 0.000 1.131 361 G CA 0.144 45.246 45.100 0.004 0.000 0.775 361 G HN 0.344 nan 8.290 nan 0.000 0.547 362 L N 0.778 122.006 121.223 0.007 0.000 2.558 362 L HA 0.201 4.557 4.340 0.025 0.000 0.225 362 L C 0.735 177.629 176.870 0.039 0.000 1.128 362 L CA -0.160 54.699 54.840 0.032 0.000 0.868 362 L CB 0.154 42.227 42.059 0.022 0.000 1.006 362 L HN 0.067 nan 8.230 nan 0.000 0.454 363 S N -0.302 115.359 115.700 -0.066 0.000 2.722 363 S HA 0.829 5.314 4.470 0.025 0.000 0.292 363 S C -0.196 174.176 174.600 -0.380 0.000 1.135 363 S CA -0.484 57.554 58.200 -0.271 0.000 1.003 363 S CB 2.291 65.416 63.200 -0.125 0.000 1.067 363 S HN 0.191 nan 8.310 nan 0.000 0.546 364 A N 0.745 123.205 122.820 -0.600 0.000 2.605 364 A HA 0.729 5.064 4.320 0.025 0.000 0.294 364 A C -1.017 176.467 177.584 -0.167 0.000 1.062 364 A CA -0.609 51.251 52.037 -0.295 0.000 0.682 364 A CB 1.380 20.279 19.000 -0.168 0.000 1.278 364 A HN 0.645 nan 8.150 nan 0.000 0.410 365 S N -0.189 115.488 115.700 -0.038 0.000 2.659 365 S HA 0.442 4.927 4.470 0.025 0.000 0.312 365 S C 0.600 175.239 174.600 0.065 0.000 1.114 365 S CA -0.629 57.582 58.200 0.019 0.000 1.063 365 S CB 0.737 63.952 63.200 0.025 0.000 0.996 365 S HN 0.646 nan 8.310 nan 0.000 0.478 366 R N 2.589 123.139 120.500 0.083 0.000 2.276 366 R HA 0.035 4.390 4.340 0.025 0.000 0.203 366 R C 1.559 177.929 176.300 0.116 0.000 1.017 366 R CA 1.195 57.368 56.100 0.121 0.000 1.010 366 R CB -0.199 30.165 30.300 0.106 0.000 0.900 366 R HN 0.605 nan 8.270 nan 0.000 0.469 367 V N -3.100 116.832 119.914 0.030 0.000 3.661 367 V HA 0.108 4.243 4.120 0.025 0.000 0.271 367 V C 1.928 177.929 176.094 -0.154 0.000 1.315 367 V CA 0.226 62.474 62.300 -0.087 0.000 1.072 367 V CB 0.127 31.919 31.823 -0.052 0.000 0.830 367 V HN 0.119 nan 8.190 nan 0.000 0.443 368 M N 2.254 121.829 119.600 -0.040 0.000 2.082 368 M HA -0.244 4.252 4.480 0.025 0.000 0.258 368 M C 2.394 178.648 176.300 -0.078 0.000 1.069 368 M CA 2.845 58.122 55.300 -0.038 0.000 1.102 368 M CB -0.649 31.953 32.600 0.004 0.000 1.336 368 M HN 0.780 nan 8.290 nan 0.000 0.404 369 H N -1.302 117.749 119.070 -0.031 0.000 2.489 369 H HA -0.063 4.507 4.556 0.024 0.000 0.293 369 H C 0.777 176.099 175.328 -0.010 0.000 1.066 369 H CA 1.690 57.721 56.048 -0.029 0.000 1.305 369 H CB -1.207 28.544 29.762 -0.017 0.000 1.386 369 H HN 0.610 nan 8.280 nan 0.000 0.551 370 N N 0.608 118.933 118.700 -0.624 0.000 2.467 370 N HA 0.003 4.758 4.740 0.025 0.000 0.184 370 N C 1.448 176.872 175.510 -0.144 0.000 1.106 370 N CA 0.637 53.472 53.050 -0.357 0.000 0.892 370 N CB 0.638 38.891 38.487 -0.390 0.000 0.969 370 N HN 0.352 nan 8.380 nan 0.000 0.454 371 V N -2.936 116.916 119.914 -0.103 0.000 3.451 371 V HA 0.282 4.417 4.120 0.025 0.000 0.288 371 V C 0.241 176.359 176.094 0.041 0.000 1.502 371 V CA -0.451 61.836 62.300 -0.021 0.000 1.026 371 V CB -0.166 31.647 31.823 -0.015 0.000 0.840 371 V HN -0.064 nan 8.190 nan 0.000 0.437 372 V N -1.010 118.908 119.914 0.007 0.000 3.019 372 V HA 0.840 4.975 4.120 0.025 0.000 0.317 372 V C 0.424 176.557 176.094 0.066 0.000 1.094 372 V CA 0.126 62.453 62.300 0.044 0.000 1.000 372 V CB 1.209 32.867 31.823 -0.275 0.000 1.060 372 V HN 0.530 nan 8.190 nan 0.000 0.443 373 T N -0.180 114.463 114.554 0.149 0.000 2.918 373 T HA 0.204 4.569 4.350 0.025 0.000 0.302 373 T C 1.498 176.269 174.700 0.118 0.000 1.045 373 T CA 0.381 62.562 62.100 0.135 0.000 1.114 373 T CB 0.956 69.923 68.868 0.165 0.000 0.965 373 T HN 1.734 nan 8.240 nan 0.000 0.540 374 S N 1.289 117.045 115.700 0.094 0.000 2.392 374 S HA -0.216 4.270 4.470 0.025 0.000 0.232 374 S C 1.622 176.285 174.600 0.105 0.000 1.041 374 S CA 1.236 59.484 58.200 0.081 0.000 1.026 374 S CB -0.610 62.630 63.200 0.067 0.000 0.845 374 S HN 0.768 nan 8.310 nan 0.000 0.465 375 E N 0.627 120.921 120.200 0.157 0.000 2.152 375 E HA -0.105 4.260 4.350 0.025 0.000 0.192 375 E C 1.930 178.684 176.600 0.255 0.000 0.983 375 E CA 1.142 57.676 56.400 0.222 0.000 0.818 375 E CB -0.630 29.237 29.700 0.278 0.000 0.758 375 E HN 0.931 nan 8.360 nan 0.000 0.467 376 H N 0.205 119.364 119.070 0.148 0.000 2.321 376 H HA -0.109 4.462 4.556 0.026 0.000 0.300 376 H C 2.288 177.577 175.328 -0.064 0.000 1.087 376 H CA 0.968 57.011 56.048 -0.008 0.000 1.319 376 H CB 0.100 29.904 29.762 0.069 0.000 1.379 376 H HN 0.041 nan 8.280 nan 0.000 0.501 377 L N 1.454 122.681 121.223 0.008 0.000 2.081 377 L HA -0.183 4.172 4.340 0.025 0.000 0.212 377 L C 2.753 179.619 176.870 -0.008 0.000 1.080 377 L CA 1.512 56.325 54.840 -0.044 0.000 0.754 377 L CB -0.652 41.397 42.059 -0.017 0.000 0.893 377 L HN 0.247 nan 8.230 nan 0.000 0.433 378 R N -0.877 119.629 120.500 0.010 0.000 2.066 378 R HA -0.108 4.247 4.340 0.025 0.000 0.232 378 R C 2.116 178.384 176.300 -0.053 0.000 1.131 378 R CA 1.319 57.417 56.100 -0.004 0.000 0.955 378 R CB -0.335 29.982 30.300 0.027 0.000 0.851 378 R HN 0.458 nan 8.270 nan 0.000 0.432 379 A N 0.702 123.440 122.820 -0.138 0.000 1.969 379 A HA -0.061 4.274 4.320 0.025 0.000 0.218 379 A C 2.303 179.777 177.584 -0.184 0.000 1.169 379 A CA 1.571 53.447 52.037 -0.269 0.000 0.635 379 A CB -0.531 18.026 19.000 -0.740 0.000 0.810 379 A HN 0.511 nan 8.150 nan 0.000 0.445 380 A N 0.032 122.801 122.820 -0.085 0.000 1.877 380 A HA 0.160 4.495 4.320 0.025 0.000 0.216 380 A C 2.520 180.095 177.584 -0.016 0.000 1.186 380 A CA 2.069 54.099 52.037 -0.011 0.000 0.620 380 A CB -1.087 17.946 19.000 0.056 0.000 0.822 380 A HN 1.067 nan 8.150 nan 0.000 0.443 381 A N -0.595 122.214 122.820 -0.019 0.000 1.940 381 A HA -0.203 4.132 4.320 0.025 0.000 0.219 381 A C 2.044 179.617 177.584 -0.018 0.000 1.176 381 A CA 1.856 53.885 52.037 -0.013 0.000 0.631 381 A CB -0.492 18.501 19.000 -0.012 0.000 0.814 381 A HN 0.675 nan 8.150 nan 0.000 0.446 382 E N -1.025 119.153 120.200 -0.036 0.000 2.152 382 E HA -0.158 4.207 4.350 0.025 0.000 0.192 382 E C 2.015 178.593 176.600 -0.036 0.000 0.983 382 E CA 0.939 57.318 56.400 -0.035 0.000 0.818 382 E CB -0.225 29.449 29.700 -0.044 0.000 0.758 382 E HN 0.611 nan 8.360 nan 0.000 0.467 383 C N 1.138 120.405 119.300 -0.055 0.000 2.413 383 C HA -0.107 4.369 4.460 0.025 0.000 0.276 383 C C 2.494 177.486 174.990 0.004 0.000 1.236 383 C CA 1.182 60.174 59.018 -0.043 0.000 1.735 383 C CB -0.664 27.037 27.740 -0.065 0.000 2.031 383 C HN 0.379 nan 8.230 nan 0.000 0.474 384 K N 0.261 120.668 120.400 0.012 0.000 2.063 384 K HA -0.167 4.168 4.320 0.025 0.000 0.208 384 K C 2.143 178.756 176.600 0.022 0.000 1.048 384 K CA 1.689 57.991 56.287 0.025 0.000 0.928 384 K CB -0.150 32.362 32.500 0.020 0.000 0.713 384 K HN 0.525 nan 8.250 nan 0.000 0.442 385 K N 0.847 121.254 120.400 0.013 0.000 2.026 385 K HA -0.104 4.232 4.320 0.025 0.000 0.208 385 K C 2.045 178.662 176.600 0.028 0.000 1.048 385 K CA 1.254 57.551 56.287 0.016 0.000 0.929 385 K CB -0.178 32.326 32.500 0.006 0.000 0.713 385 K HN 0.039 nan 8.250 nan 0.000 0.439 386 L N 0.793 122.030 121.223 0.024 0.000 2.127 386 L HA -0.187 4.168 4.340 0.025 0.000 0.211 386 L C 2.261 179.173 176.870 0.070 0.000 1.089 386 L CA 1.034 55.899 54.840 0.041 0.000 0.757 386 L CB -0.475 41.596 42.059 0.020 0.000 0.899 386 L HN 0.192 nan 8.230 nan 0.000 0.434 387 I N -0.052 120.551 120.570 0.055 0.000 2.202 387 I HA -0.252 3.933 4.170 0.025 0.000 0.242 387 I C 2.730 178.897 176.117 0.085 0.000 1.091 387 I CA 1.232 62.572 61.300 0.065 0.000 1.368 387 I CB -0.426 37.608 38.000 0.057 0.000 1.058 387 I HN 0.189 nan 8.210 nan 0.000 0.410 388 A N 0.241 123.099 122.820 0.063 0.000 2.066 388 A HA -0.139 4.196 4.320 0.025 0.000 0.218 388 A C 2.162 179.784 177.584 0.064 0.000 1.157 388 A CA 1.912 53.982 52.037 0.055 0.000 0.670 388 A CB -0.798 18.222 19.000 0.033 0.000 0.804 388 A HN 0.523 nan 8.150 nan 0.000 0.453 389 T N -4.706 109.892 114.554 0.074 0.000 3.054 389 T HA 0.217 4.582 4.350 0.025 0.000 0.255 389 T C 0.274 175.018 174.700 0.073 0.000 1.035 389 T CA -0.388 61.745 62.100 0.055 0.000 0.941 389 T CB -0.566 68.320 68.868 0.030 0.000 1.026 389 T HN 0.300 nan 8.240 nan 0.000 0.533 390 Y N 2.805 123.108 120.300 0.006 0.000 2.442 390 Y HA 0.455 5.020 4.550 0.024 0.000 0.330 390 Y C -0.139 175.769 175.900 0.013 0.000 1.129 390 Y CA -0.269 57.837 58.100 0.010 0.000 1.365 390 Y CB 0.455 38.925 38.460 0.016 0.000 1.233 390 Y HN 0.033 nan 8.280 nan 0.000 0.529 391 K N 4.788 124.725 120.400 -0.772 0.000 2.482 391 K HA 0.165 4.500 4.320 0.025 0.000 0.251 391 K C -1.114 174.982 176.600 -0.839 0.000 0.936 391 K CA -1.256 54.674 56.287 -0.594 0.000 0.791 391 K CB 1.265 33.618 32.500 -0.246 0.000 1.213 391 K HN 0.614 nan 8.250 nan 0.000 0.428 392 N N 3.328 121.731 118.700 -0.496 0.000 2.315 392 N HA -0.046 4.709 4.740 0.025 0.000 0.270 392 N C -1.879 173.551 175.510 -0.133 0.000 1.329 392 N CA -1.143 51.779 53.050 -0.213 0.000 0.860 392 N CB 0.719 39.201 38.487 -0.009 0.000 1.095 392 N HN 0.303 nan 8.380 nan 0.000 0.487 393 P HA -0.141 nan 4.420 nan 0.000 0.222 393 P C 0.891 178.230 177.300 0.065 0.000 1.147 393 P CA 0.992 64.129 63.100 0.062 0.000 0.790 393 P CB 0.084 31.866 31.700 0.137 0.000 0.780 394 E N 0.354 120.572 120.200 0.030 0.000 2.267 394 E HA -0.166 4.200 4.350 0.025 0.000 0.197 394 E C 1.622 178.214 176.600 -0.013 0.000 0.998 394 E CA 0.888 57.291 56.400 0.006 0.000 0.830 394 E CB -1.075 28.634 29.700 0.015 0.000 0.751 394 E HN 0.240 nan 8.360 nan 0.000 0.491 395 L N 0.246 121.463 121.223 -0.011 0.000 2.291 395 L HA -0.060 4.295 4.340 0.025 0.000 0.214 395 L C 2.204 179.064 176.870 -0.017 0.000 1.120 395 L CA 0.617 55.446 54.840 -0.017 0.000 0.799 395 L CB -0.129 41.915 42.059 -0.025 0.000 0.925 395 L HN 0.263 nan 8.230 nan 0.000 0.446 396 L N -1.375 119.844 121.223 -0.007 0.000 2.362 396 L HA 0.034 4.389 4.340 0.025 0.000 0.204 396 L C 2.298 179.081 176.870 -0.145 0.000 1.060 396 L CA 0.238 55.066 54.840 -0.020 0.000 0.827 396 L CB -0.108 42.023 42.059 0.120 0.000 1.027 396 L HN 0.050 nan 8.230 nan 0.000 0.474 397 I N 0.572 121.016 120.570 -0.211 0.000 2.194 397 I HA -0.329 3.857 4.170 0.025 0.000 0.246 397 I C 2.764 178.792 176.117 -0.149 0.000 1.093 397 I CA 1.442 62.580 61.300 -0.270 0.000 1.355 397 I CB -0.517 37.365 38.000 -0.197 0.000 1.046 397 I HN 0.343 nan 8.210 nan 0.000 0.413 398 R N 2.511 122.957 120.500 -0.090 0.000 2.249 398 R HA -0.160 4.195 4.340 0.025 0.000 0.230 398 R C 1.767 178.034 176.300 -0.055 0.000 1.121 398 R CA 1.647 57.712 56.100 -0.058 0.000 0.997 398 R CB -0.362 29.916 30.300 -0.036 0.000 0.867 398 R HN 0.645 nan 8.270 nan 0.000 0.465 399 I N -4.645 115.886 120.570 -0.065 0.000 4.009 399 I HA 0.491 4.677 4.170 0.025 0.000 0.331 399 I C 0.483 176.564 176.117 -0.060 0.000 1.462 399 I CA 0.187 61.457 61.300 -0.050 0.000 1.117 399 I CB 1.269 39.249 38.000 -0.034 0.000 1.091 399 I HN 0.125 nan 8.210 nan 0.000 0.410 400 G N 1.278 110.024 108.800 -0.091 0.000 2.148 400 G HA2 -0.152 3.823 3.960 0.025 0.000 0.120 400 G HA3 -0.152 3.823 3.960 0.025 0.000 0.120 400 G C 0.071 174.886 174.900 -0.142 0.000 1.034 400 G CA -0.076 44.969 45.100 -0.091 0.000 0.710 400 G HN 0.560 nan 8.290 nan 0.000 0.495 401 E N -1.496 118.553 120.200 -0.252 0.000 3.500 401 E HA -0.315 4.050 4.350 0.025 0.000 0.337 401 E C 0.353 176.702 176.600 -0.418 0.000 1.533 401 E CA 1.881 57.947 56.400 -0.556 0.000 1.949 401 E CB -1.292 28.061 29.700 -0.579 0.000 1.853 401 E HN 1.614 nan 8.360 nan 0.000 0.459 405 G N -0.619 108.170 108.800 -0.018 0.000 2.624 405 G HA2 0.358 4.333 3.960 0.025 0.000 0.217 405 G HA3 0.358 4.333 3.960 0.025 0.000 0.217 405 G C 0.031 174.915 174.900 -0.027 0.000 1.506 405 G CA 0.705 45.796 45.100 -0.014 0.000 1.072 405 G HN 0.503 nan 8.290 nan 0.000 0.568 406 Q N -1.732 118.057 119.800 -0.020 0.000 2.223 406 Q HA -0.230 4.125 4.340 0.025 0.000 0.152 406 Q C -0.205 175.785 176.000 -0.017 0.000 1.694 406 Q CA 1.911 57.706 55.803 -0.014 0.000 1.200 406 Q CB -1.004 27.729 28.738 -0.008 0.000 1.182 406 Q HN 0.513 nan 8.270 nan 0.000 0.882 407 D N 0.550 120.935 120.400 -0.024 0.000 2.443 407 D HA 0.207 4.862 4.640 0.025 0.000 0.221 407 D C -1.603 174.677 176.300 -0.034 0.000 1.097 407 D CA -2.013 51.971 54.000 -0.027 0.000 0.865 407 D CB 1.292 42.073 40.800 -0.031 0.000 1.034 407 D HN 0.028 nan 8.370 nan 0.000 0.511 408 P HA 0.031 nan 4.420 nan 0.000 0.218 408 P C 0.987 178.274 177.300 -0.021 0.000 1.151 408 P CA 0.465 63.550 63.100 -0.024 0.000 0.850 408 P CB 0.731 32.420 31.700 -0.017 0.000 0.801 409 E N 0.942 121.132 120.200 -0.015 0.000 2.031 409 E HA -0.114 4.252 4.350 0.025 0.000 0.193 409 E C 2.094 178.691 176.600 -0.006 0.000 0.994 409 E CA 1.621 58.016 56.400 -0.008 0.000 0.800 409 E CB -1.139 28.558 29.700 -0.005 0.000 0.752 409 E HN 0.188 nan 8.360 nan 0.000 0.447 410 A N 1.377 124.188 122.820 -0.015 0.000 2.121 410 A HA -0.154 4.181 4.320 0.025 0.000 0.218 410 A C 1.609 179.174 177.584 -0.032 0.000 1.154 410 A CA 1.515 53.540 52.037 -0.019 0.000 0.679 410 A CB -0.359 18.619 19.000 -0.037 0.000 0.795 410 A HN 0.075 nan 8.150 nan 0.000 0.458 411 D N -0.578 119.795 120.400 -0.044 0.000 2.123 411 D HA -0.088 4.567 4.640 0.025 0.000 0.200 411 D C 1.982 178.266 176.300 -0.027 0.000 0.976 411 D CA 1.299 55.262 54.000 -0.061 0.000 0.831 411 D CB -0.043 40.714 40.800 -0.072 0.000 0.974 411 D HN 0.451 nan 8.370 nan 0.000 0.469 412 K N 0.348 120.741 120.400 -0.012 0.000 2.063 412 K HA -0.140 4.195 4.320 0.025 0.000 0.208 412 K C 2.013 178.629 176.600 0.028 0.000 1.048 412 K CA 1.206 57.494 56.287 0.001 0.000 0.928 412 K CB -0.108 32.390 32.500 -0.002 0.000 0.713 412 K HN 0.073 nan 8.250 nan 0.000 0.442 413 A N 1.503 124.354 122.820 0.052 0.000 1.948 413 A HA -0.191 4.144 4.320 0.025 0.000 0.220 413 A C 1.985 179.689 177.584 0.201 0.000 1.177 413 A CA 1.594 53.703 52.037 0.122 0.000 0.636 413 A CB -0.534 18.559 19.000 0.155 0.000 0.815 413 A HN 0.295 nan 8.150 nan 0.000 0.449 414 I N -0.395 120.270 120.570 0.159 0.000 2.233 414 I HA -0.172 4.013 4.170 0.025 0.000 0.243 414 I C 2.372 178.553 176.117 0.106 0.000 1.093 414 I CA 1.732 63.142 61.300 0.184 0.000 1.380 414 I CB -1.317 36.720 38.000 0.062 0.000 1.067 414 I HN 0.428 nan 8.210 nan 0.000 0.413 415 K N 1.468 121.896 120.400 0.048 0.000 2.074 415 K HA -0.198 4.138 4.320 0.025 0.000 0.209 415 K C 1.442 178.055 176.600 0.021 0.000 1.048 415 K CA 1.987 58.288 56.287 0.023 0.000 0.926 415 K CB -0.101 32.401 32.500 0.004 0.000 0.713 415 K HN 0.447 nan 8.250 nan 0.000 0.444 416 N N -0.284 118.430 118.700 0.023 0.000 2.280 416 N HA -0.033 4.723 4.740 0.025 0.000 0.192 416 N C 1.359 176.862 175.510 -0.013 0.000 1.109 416 N CA -0.307 52.743 53.050 0.001 0.000 0.855 416 N CB 0.280 38.761 38.487 -0.010 0.000 0.974 416 N HN 0.068 nan 8.380 nan 0.000 0.482 417 R N 2.569 123.063 120.500 -0.010 0.000 2.136 417 R HA -0.184 4.171 4.340 0.025 0.000 0.242 417 R C 1.930 178.176 176.300 -0.090 0.000 1.131 417 R CA 1.754 57.792 56.100 -0.102 0.000 0.937 417 R CB -0.309 29.911 30.300 -0.134 0.000 0.863 417 R HN 0.067 nan 8.270 nan 0.000 0.435 418 K N -0.097 120.276 120.400 -0.045 0.000 2.032 418 K HA -0.148 4.187 4.320 0.025 0.000 0.209 418 K C 2.145 178.733 176.600 -0.019 0.000 1.048 418 K CA 1.903 58.170 56.287 -0.033 0.000 0.927 418 K CB -0.228 32.264 32.500 -0.012 0.000 0.712 418 K HN 0.282 nan 8.250 nan 0.000 0.441 419 L N 0.759 121.975 121.223 -0.011 0.000 2.017 419 L HA -0.203 4.152 4.340 0.025 0.000 0.208 419 L C 2.506 179.393 176.870 0.028 0.000 1.073 419 L CA 1.171 56.012 54.840 0.002 0.000 0.745 419 L CB -0.369 41.678 42.059 -0.019 0.000 0.894 419 L HN 0.246 nan 8.230 nan 0.000 0.432 420 I N -0.748 119.825 120.570 0.006 0.000 2.179 420 I HA -0.283 3.902 4.170 0.025 0.000 0.242 420 I C 2.721 178.883 176.117 0.075 0.000 1.088 420 I CA 1.116 62.443 61.300 0.044 0.000 1.357 420 I CB -0.297 37.703 38.000 0.000 0.000 1.051 420 I HN 0.364 nan 8.210 nan 0.000 0.409 421 Q N 0.384 120.178 119.800 -0.011 0.000 2.167 421 Q HA -0.139 4.216 4.340 0.025 0.000 0.202 421 Q C 1.835 177.794 176.000 -0.068 0.000 0.970 421 Q CA 1.172 56.937 55.803 -0.065 0.000 0.855 421 Q CB -0.534 28.138 28.738 -0.110 0.000 0.911 421 Q HN 0.536 nan 8.270 nan 0.000 0.438 422 N N -0.086 118.608 118.700 -0.011 0.000 2.409 422 N HA -0.070 4.685 4.740 0.025 0.000 0.179 422 N C 1.410 176.951 175.510 0.051 0.000 1.032 422 N CA 0.379 53.429 53.050 0.001 0.000 0.898 422 N CB -0.180 38.316 38.487 0.016 0.000 0.971 422 N HN 0.174 nan 8.380 nan 0.000 0.441 423 F N 2.351 122.268 119.950 -0.055 0.000 2.094 423 F HA 0.034 4.576 4.527 0.025 0.000 0.291 423 F C 2.160 177.939 175.800 -0.035 0.000 1.109 423 F CA 0.922 58.899 58.000 -0.039 0.000 1.221 423 F CB -0.355 38.624 39.000 -0.035 0.000 1.014 423 F HN -0.070 nan 8.300 nan 0.000 0.473 424 I N -0.675 119.859 120.570 -0.060 0.000 2.353 424 I HA -0.084 4.101 4.170 0.025 0.000 0.248 424 I C 0.511 176.526 176.117 -0.170 0.000 1.119 424 I CA 0.521 61.732 61.300 -0.149 0.000 1.417 424 I CB -1.090 36.941 38.000 0.052 0.000 1.078 424 I HN 0.130 nan 8.210 nan 0.000 0.421 425 Q N 2.425 122.088 119.800 -0.229 0.000 2.352 425 Q HA 0.325 4.680 4.340 0.025 0.000 0.260 425 Q C -0.472 175.449 176.000 -0.131 0.000 0.976 425 Q CA 0.198 55.855 55.803 -0.244 0.000 0.881 425 Q CB 1.056 29.588 28.738 -0.343 0.000 1.235 425 Q HN 0.429 nan 8.270 nan 0.000 0.419 426 Q N 1.227 120.987 119.800 -0.067 0.000 2.380 426 Q HA 0.220 4.575 4.340 0.025 0.000 0.245 426 Q C -1.411 174.585 176.000 -0.007 0.000 0.893 426 Q CA -0.319 55.455 55.803 -0.050 0.000 0.922 426 Q CB 1.507 30.198 28.738 -0.078 0.000 1.432 426 Q HN 0.808 nan 8.270 nan 0.000 0.434 427 S N 1.660 117.355 115.700 -0.008 0.000 2.614 427 S HA 0.224 4.709 4.470 0.025 0.000 0.265 427 S C 0.947 175.537 174.600 -0.016 0.000 1.303 427 S CA 0.089 58.289 58.200 -0.001 0.000 1.000 427 S CB 1.218 64.418 63.200 -0.001 0.000 0.935 427 S HN 0.691 nan 8.310 nan 0.000 0.551 428 T N 0.731 115.270 114.554 -0.025 0.000 2.803 428 T HA -0.081 4.284 4.350 0.025 0.000 0.269 428 T C 0.331 175.009 174.700 -0.037 0.000 1.052 428 T CA 1.476 63.554 62.100 -0.037 0.000 1.136 428 T CB -0.366 68.470 68.868 -0.053 0.000 0.864 428 T HN 0.644 nan 8.240 nan 0.000 0.467 429 K N 1.197 121.578 120.400 -0.032 0.000 3.122 429 K HA 0.297 4.632 4.320 0.025 0.000 0.193 429 K C 0.084 176.669 176.600 -0.025 0.000 1.141 429 K CA -0.139 56.129 56.287 -0.031 0.000 0.975 429 K CB 0.765 33.247 32.500 -0.031 0.000 1.173 429 K HN -0.073 nan 8.250 nan 0.000 0.546 430 D N 0.656 121.040 120.400 -0.025 0.000 2.454 430 D HA 0.114 4.769 4.640 0.025 0.000 0.214 430 D C -0.109 176.178 176.300 -0.022 0.000 1.088 430 D CA -0.351 53.635 54.000 -0.023 0.000 0.855 430 D CB 0.388 41.173 40.800 -0.026 0.000 1.025 430 D HN 0.201 nan 8.370 nan 0.000 0.502 431 I N 0.906 121.461 120.570 -0.025 0.000 6.173 431 I HA -0.282 3.903 4.170 0.025 0.000 0.126 431 I C -0.362 175.746 176.117 -0.016 0.000 1.365 431 I CA 0.576 61.863 61.300 -0.022 0.000 2.531 431 I CB -0.665 37.323 38.000 -0.020 0.000 2.545 431 I HN -0.051 nan 8.210 nan 0.000 0.297 432 S N 4.444 120.136 115.700 -0.014 0.000 2.737 432 S HA 0.648 5.133 4.470 0.025 0.000 0.269 432 S C -0.079 174.535 174.600 0.022 0.000 1.150 432 S CA -0.074 58.127 58.200 0.002 0.000 1.077 432 S CB 0.828 64.023 63.200 -0.008 0.000 1.075 432 S HN 1.026 nan 8.310 nan 0.000 0.476 433 S N 4.223 119.942 115.700 0.032 0.000 2.580 433 S HA 0.187 4.672 4.470 0.025 0.000 0.266 433 S C 0.929 175.601 174.600 0.121 0.000 1.354 433 S CA -0.223 58.011 58.200 0.058 0.000 1.008 433 S CB 0.136 63.362 63.200 0.043 0.000 0.898 433 S HN 0.770 nan 8.310 nan 0.000 0.555 434 Y N 1.001 121.292 120.300 -0.015 0.000 2.242 434 Y HA -0.078 4.487 4.550 0.025 0.000 0.291 434 Y C 2.501 178.410 175.900 0.014 0.000 1.137 434 Y CA 1.902 60.003 58.100 0.002 0.000 1.181 434 Y CB -0.608 37.852 38.460 -0.001 0.000 0.989 434 Y HN 1.005 nan 8.280 nan 0.000 0.527 435 E N 0.110 120.326 120.200 0.028 0.000 2.058 435 E HA -0.283 4.083 4.350 0.025 0.000 0.194 435 E C 2.304 178.876 176.600 -0.046 0.000 0.997 435 E CA 1.685 58.055 56.400 -0.050 0.000 0.801 435 E CB -0.248 29.448 29.700 -0.008 0.000 0.746 435 E HN 0.419 nan 8.360 nan 0.000 0.450 436 K N -0.414 119.986 120.400 0.001 0.000 2.097 436 K HA -0.092 4.243 4.320 0.025 0.000 0.205 436 K C 2.106 178.737 176.600 0.051 0.000 1.050 436 K CA 1.575 57.873 56.287 0.019 0.000 0.938 436 K CB -0.029 32.488 32.500 0.029 0.000 0.718 436 K HN 0.101 nan 8.250 nan 0.000 0.442 437 T N 1.698 116.288 114.554 0.060 0.000 2.684 437 T HA -0.138 4.227 4.350 0.025 0.000 0.267 437 T C 1.792 176.552 174.700 0.101 0.000 1.036 437 T CA 1.614 63.801 62.100 0.146 0.000 1.148 437 T CB -0.132 68.811 68.868 0.124 0.000 0.863 437 T HN 0.195 nan 8.240 nan 0.000 0.436 438 I N 0.667 121.167 120.570 -0.117 0.000 2.252 438 I HA -0.138 4.048 4.170 0.025 0.000 0.245 438 I C 2.641 178.785 176.117 0.045 0.000 1.102 438 I CA 1.327 62.514 61.300 -0.188 0.000 1.385 438 I CB -0.410 37.383 38.000 -0.346 0.000 1.064 438 I HN 0.341 nan 8.210 nan 0.000 0.414 439 E N 0.590 120.804 120.200 0.023 0.000 2.051 439 E HA -0.176 4.189 4.350 0.025 0.000 0.192 439 E C 2.352 178.980 176.600 0.046 0.000 0.991 439 E CA 1.570 57.997 56.400 0.045 0.000 0.799 439 E CB -0.054 29.640 29.700 -0.010 0.000 0.748 439 E HN 0.357 nan 8.360 nan 0.000 0.449 440 S N 1.126 116.843 115.700 0.029 0.000 2.383 440 S HA -0.169 4.316 4.470 0.025 0.000 0.229 440 S C 1.928 176.359 174.600 -0.282 0.000 1.030 440 S CA 0.816 59.010 58.200 -0.010 0.000 1.002 440 S CB -0.235 63.077 63.200 0.187 0.000 0.829 440 S HN 0.163 nan 8.310 nan 0.000 0.467 441 L N 0.842 121.803 121.223 -0.436 0.000 2.046 441 L HA -0.000 4.355 4.340 0.025 0.000 0.208 441 L C 1.793 178.366 176.870 -0.495 0.000 1.077 441 L CA 1.765 56.137 54.840 -0.780 0.000 0.747 441 L CB -0.783 40.912 42.059 -0.606 0.000 0.896 441 L HN 0.206 nan 8.230 nan 0.000 0.432 442 F N 0.140 119.933 119.950 -0.262 0.000 2.146 442 F HA -0.175 4.368 4.527 0.027 0.000 0.298 442 F C 2.529 178.236 175.800 -0.154 0.000 1.096 442 F CA 1.787 59.683 58.000 -0.173 0.000 1.275 442 F CB -0.552 38.369 39.000 -0.131 0.000 1.008 442 F HN 0.105 nan 8.300 nan 0.000 0.480 443 K N 1.090 121.502 120.400 0.020 0.000 2.020 443 K HA -0.198 4.137 4.320 0.025 0.000 0.212 443 K C 2.021 178.572 176.600 -0.083 0.000 1.050 443 K CA 2.056 58.325 56.287 -0.030 0.000 0.929 443 K CB -0.668 31.811 32.500 -0.036 0.000 0.714 443 K HN 0.211 nan 8.250 nan 0.000 0.443 444 V N -0.404 119.403 119.914 -0.179 0.000 2.720 444 V HA -0.079 4.057 4.120 0.025 0.000 0.256 444 V C 1.655 177.668 176.094 -0.135 0.000 1.082 444 V CA 1.568 63.761 62.300 -0.177 0.000 1.101 444 V CB -0.437 31.215 31.823 -0.286 0.000 0.693 444 V HN 0.273 nan 8.190 nan 0.000 0.479 445 V N -2.324 117.506 119.914 -0.140 0.000 3.376 445 V HA 0.790 4.925 4.120 0.025 0.000 0.313 445 V C 1.001 177.068 176.094 -0.046 0.000 1.393 445 V CA -0.117 62.125 62.300 -0.097 0.000 1.125 445 V CB -0.936 30.808 31.823 -0.131 0.000 1.037 445 V HN 0.648 nan 8.190 nan 0.000 0.440 446 A N 0.000 122.802 122.820 -0.030 0.000 2.254 446 A HA 0.000 4.335 4.320 0.025 0.000 0.244 446 A CA 0.000 52.033 52.037 -0.007 0.000 0.836 446 A CB 0.000 19.003 19.000 0.005 0.000 0.831 446 A HN 0.000 nan 8.150 nan 0.000 0.486