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 2x2z_1_D DATA FIRST_RESID 80 DATA SEQUENCE TFMERFNLTH HHQSGIYVDL GQDKEVDGTL YREPAGLcPI WGKHIELQQP DATA SEQUENCE DRPPYRNNFL EDVPTEKEYK QSGNPLPGGF NLNFVTPSGQ RISPFPMELL DATA SEQUENCE EKXSNIKAST DLGRcAEFAF KTVAMDKNNK ATKYRYPFVY DSKKRLcHIL DATA SEQUENCE YVSMQLMEGK KYcSVKGEPP DLTWYcFKPR KSVTENHHLI YGSAYVGENP DATA SEQUENCE DAFISKcPNQ ALRGYRFGVW KKGRcLDYTE LTDTVIERVE SKAQcWVKTF DATA SEQUENCE ENDGVASDQP HTYPLTSQAS WNDWWPLHQS DQPHSGGVGR NYGFYYVDXT DATA SEQUENCE GEGKcALSDQ VPDcLVSDSA AVSYTAAGSL SEETPNFIIP SXXXXXXXXX DATA SEQUENCE XXXXXCTXXX XPDSFGAcDX XACKRQKTSC VGXQIQSTSX Xc 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 80 T HA 0.000 nan 4.350 nan 0.000 0.228 80 T C 0.000 174.747 174.700 0.079 0.000 1.109 80 T CA 0.000 62.140 62.100 0.067 0.000 1.349 80 T CB 0.000 68.904 68.868 0.060 0.000 0.612 81 F N 3.398 123.341 119.950 -0.012 0.000 2.065 81 F HA 0.056 4.583 4.527 -0.000 0.000 0.298 81 F C 2.160 177.964 175.800 0.007 0.000 1.112 81 F CA 2.146 60.132 58.000 -0.022 0.000 1.212 81 F CB -0.320 38.679 39.000 -0.000 0.000 0.975 81 F HN 0.059 nan 8.300 nan 0.000 0.476 82 M N 0.354 120.020 119.600 0.109 0.000 2.195 82 M HA -0.245 4.236 4.480 0.001 0.000 0.260 82 M C 2.109 178.431 176.300 0.037 0.000 1.066 82 M CA 1.603 56.983 55.300 0.133 0.000 1.089 82 M CB -1.492 31.210 32.600 0.170 0.000 1.377 82 M HN 0.315 nan 8.290 nan 0.000 0.411 83 E N 0.445 120.640 120.200 -0.008 0.000 2.153 83 E HA -0.203 4.148 4.350 0.001 0.000 0.194 83 E C 1.960 178.620 176.600 0.101 0.000 0.988 83 E CA 1.352 57.794 56.400 0.070 0.000 0.811 83 E CB -0.101 29.666 29.700 0.113 0.000 0.746 83 E HN 0.562 nan 8.360 nan 0.000 0.466 84 R N -0.390 119.957 120.500 -0.255 0.000 2.200 84 R HA -0.150 4.191 4.340 0.001 0.000 0.234 84 R C 1.175 177.275 176.300 -0.333 0.000 1.127 84 R CA 1.443 57.267 56.100 -0.460 0.000 0.989 84 R CB -0.497 29.377 30.300 -0.710 0.000 0.869 84 R HN 0.169 nan 8.270 nan 0.000 0.459 85 F N 1.041 120.992 119.950 0.002 0.000 2.710 85 F HA 0.139 4.667 4.527 0.001 0.000 0.298 85 F C 0.837 176.728 175.800 0.152 0.000 1.137 85 F CA -0.237 57.791 58.000 0.047 0.000 1.444 85 F CB -0.313 38.596 39.000 -0.151 0.000 1.111 85 F HN 0.028 nan 8.300 nan 0.000 0.580 86 N N 1.639 120.524 118.700 0.308 0.000 2.605 86 N HA 0.069 4.810 4.740 0.001 0.000 0.258 86 N C 0.887 176.637 175.510 0.399 0.000 1.156 86 N CA 0.233 53.462 53.050 0.298 0.000 1.008 86 N CB 0.182 38.762 38.487 0.156 0.000 1.354 86 N HN 0.277 nan 8.380 nan 0.000 0.509 87 L N 1.391 122.879 121.223 0.441 0.000 2.291 87 L HA -0.080 4.260 4.340 0.001 0.000 0.214 87 L C 2.242 179.304 176.870 0.319 0.000 1.120 87 L CA 1.053 56.126 54.840 0.388 0.000 0.799 87 L CB -0.289 41.949 42.059 0.297 0.000 0.925 87 L HN 0.522 nan 8.230 nan 0.000 0.446 88 T N -4.770 109.946 114.554 0.269 0.000 3.055 88 T HA -0.198 4.153 4.350 0.001 0.000 0.265 88 T C 1.805 176.586 174.700 0.135 0.000 1.111 88 T CA 0.795 63.004 62.100 0.181 0.000 1.118 88 T CB -0.300 68.658 68.868 0.150 0.000 0.909 88 T HN 0.414 nan 8.240 nan 0.000 0.501 89 H N -0.172 118.912 119.070 0.023 0.000 2.399 89 H HA 0.050 4.607 4.556 0.001 0.000 0.300 89 H C 1.751 176.975 175.328 -0.174 0.000 1.048 89 H CA 1.104 57.065 56.048 -0.145 0.000 1.370 89 H CB 0.249 29.815 29.762 -0.327 0.000 1.428 89 H HN 0.469 nan 8.280 nan 0.000 0.534 90 H N -1.681 117.436 119.070 0.077 0.000 2.393 90 H HA -0.021 4.535 4.556 0.001 0.000 0.301 90 H C 2.112 177.496 175.328 0.093 0.000 1.019 90 H CA 0.830 56.909 56.048 0.052 0.000 1.311 90 H CB -0.190 29.670 29.762 0.163 0.000 1.475 90 H HN 0.409 nan 8.280 nan 0.000 0.572 91 H N 1.212 120.413 119.070 0.220 0.000 2.307 91 H HA -0.057 4.499 4.556 0.000 0.000 0.303 91 H C 0.592 175.972 175.328 0.087 0.000 1.073 91 H CA 1.967 58.111 56.048 0.160 0.000 1.338 91 H CB 0.293 30.160 29.762 0.176 0.000 1.389 91 H HN 0.200 nan 8.280 nan 0.000 0.503 92 Q N -1.090 118.708 119.800 -0.002 0.000 2.465 92 Q HA -0.189 4.152 4.340 0.001 0.000 0.248 92 Q C -0.381 175.537 176.000 -0.136 0.000 0.819 92 Q CA 0.720 56.477 55.803 -0.076 0.000 1.219 92 Q CB -1.793 26.877 28.738 -0.114 0.000 1.472 92 Q HN 0.396 nan 8.270 nan 0.000 0.630 93 S N -2.206 113.407 115.700 -0.145 0.000 2.790 93 S HA 0.758 5.228 4.470 0.001 0.000 0.292 93 S C -0.213 174.455 174.600 0.115 0.000 1.197 93 S CA -0.216 57.923 58.200 -0.101 0.000 0.851 93 S CB 1.661 64.724 63.200 -0.229 0.000 1.217 93 S HN 0.374 nan 8.310 nan 0.000 0.526 94 G N 0.418 109.274 108.800 0.094 0.000 2.606 94 G HA2 0.471 4.431 3.960 0.001 0.000 0.252 94 G HA3 0.471 4.431 3.960 0.001 0.000 0.252 94 G C 0.308 175.351 174.900 0.238 0.000 1.206 94 G CA -0.160 45.015 45.100 0.124 0.000 0.861 94 G HN 0.617 nan 8.290 nan 0.000 0.561 95 I N -0.849 119.806 120.570 0.143 0.000 3.518 95 I HA 0.100 4.271 4.170 0.001 0.000 0.260 95 I C 2.011 178.205 176.117 0.128 0.000 1.148 95 I CA -0.085 61.298 61.300 0.138 0.000 1.440 95 I CB -0.145 37.889 38.000 0.056 0.000 1.485 95 I HN 0.621 nan 8.210 nan 0.000 0.456 96 Y N 1.959 122.133 120.300 -0.210 0.000 2.114 96 Y HA -0.001 4.550 4.550 0.001 0.000 0.284 96 Y C 0.817 176.588 175.900 -0.215 0.000 1.143 96 Y CA 1.279 59.072 58.100 -0.513 0.000 1.135 96 Y CB 0.227 38.234 38.460 -0.754 0.000 0.980 96 Y HN -0.225 nan 8.280 nan 0.000 0.499 97 V N 2.271 122.162 119.914 -0.039 0.000 2.409 97 V HA 0.217 4.337 4.120 0.001 0.000 0.291 97 V C -1.308 174.801 176.094 0.026 0.000 1.020 97 V CA -0.842 61.424 62.300 -0.058 0.000 0.848 97 V CB 1.309 33.113 31.823 -0.031 0.000 0.990 97 V HN 0.219 nan 8.190 nan 0.000 0.430 98 D N 5.607 126.048 120.400 0.069 0.000 2.414 98 D HA 0.462 5.103 4.640 0.001 0.000 0.232 98 D C -0.460 175.886 176.300 0.078 0.000 1.070 98 D CA -0.169 53.894 54.000 0.106 0.000 0.839 98 D CB 1.189 42.107 40.800 0.197 0.000 1.079 98 D HN 0.442 nan 8.370 nan 0.000 0.521 99 L N 3.838 125.082 121.223 0.036 0.000 2.669 99 L HA 0.377 4.717 4.340 0.001 0.000 0.273 99 L C 1.335 178.184 176.870 -0.035 0.000 1.441 99 L CA -0.499 54.364 54.840 0.039 0.000 0.745 99 L CB 1.535 43.641 42.059 0.078 0.000 1.044 99 L HN 0.593 nan 8.230 nan 0.000 0.523 100 G N -0.536 108.158 108.800 -0.177 0.000 2.985 100 G HA2 0.082 4.042 3.960 0.001 0.000 0.209 100 G HA3 0.082 4.042 3.960 0.001 0.000 0.209 100 G C 0.426 174.931 174.900 -0.658 0.000 1.165 100 G CA 0.270 45.082 45.100 -0.480 0.000 0.776 100 G HN 0.357 nan 8.290 nan 0.000 0.541 101 Q N -0.359 119.255 119.800 -0.310 0.000 2.458 101 Q HA 0.421 4.761 4.340 0.001 0.000 0.282 101 Q C -1.558 174.460 176.000 0.030 0.000 1.106 101 Q CA -0.792 54.895 55.803 -0.194 0.000 0.814 101 Q CB 2.235 30.812 28.738 -0.268 0.000 1.425 101 Q HN 0.113 nan 8.270 nan 0.000 0.437 102 D N 1.267 121.718 120.400 0.084 0.000 2.780 102 D HA 0.412 5.053 4.640 0.001 0.000 0.242 102 D C -1.016 175.352 176.300 0.113 0.000 1.135 102 D CA -0.561 53.533 54.000 0.158 0.000 0.859 102 D CB 1.779 42.682 40.800 0.173 0.000 1.530 102 D HN 0.111 nan 8.370 nan 0.000 0.493 103 K N 1.356 121.869 120.400 0.187 0.000 2.468 103 K HA 0.218 4.539 4.320 0.001 0.000 0.252 103 K C -0.537 176.174 176.600 0.186 0.000 0.932 103 K CA -0.712 55.682 56.287 0.178 0.000 0.794 103 K CB 3.074 35.735 32.500 0.268 0.000 1.241 103 K HN 0.417 nan 8.250 nan 0.000 0.428 104 E N 2.618 122.889 120.200 0.117 0.000 2.289 104 E HA 0.262 4.613 4.350 0.001 0.000 0.278 104 E C -1.203 175.500 176.600 0.171 0.000 1.032 104 E CA -0.392 56.074 56.400 0.110 0.000 0.854 104 E CB 1.017 30.743 29.700 0.043 0.000 1.046 104 E HN 0.238 nan 8.360 nan 0.000 0.409 105 V N 4.643 124.711 119.914 0.257 0.000 2.612 105 V HA 0.107 4.228 4.120 0.001 0.000 0.301 105 V C -0.407 175.834 176.094 0.245 0.000 1.059 105 V CA -0.878 61.583 62.300 0.267 0.000 0.886 105 V CB 1.727 33.755 31.823 0.341 0.000 1.007 105 V HN 0.822 nan 8.190 nan 0.000 0.426 106 D N 3.939 124.425 120.400 0.144 0.000 2.737 106 D HA -0.215 4.425 4.640 0.001 0.000 0.233 106 D C 1.381 177.729 176.300 0.080 0.000 1.155 106 D CA 1.831 55.890 54.000 0.100 0.000 0.667 106 D CB -0.877 39.984 40.800 0.101 0.000 1.060 106 D HN 1.562 nan 8.370 nan 0.000 0.427 107 G N -1.443 107.396 108.800 0.065 0.000 2.184 107 G HA2 -0.327 3.633 3.960 0.001 0.000 0.264 107 G HA3 -0.327 3.633 3.960 0.001 0.000 0.264 107 G C 0.501 175.395 174.900 -0.010 0.000 0.975 107 G CA 0.768 45.883 45.100 0.025 0.000 0.642 107 G HN 0.514 nan 8.290 nan 0.000 0.536 108 T N 0.992 115.541 114.554 -0.010 0.000 2.867 108 T HA 0.629 4.979 4.350 0.001 0.000 0.282 108 T C -0.254 174.283 174.700 -0.272 0.000 1.000 108 T CA -0.482 61.499 62.100 -0.199 0.000 1.042 108 T CB 1.830 70.480 68.868 -0.363 0.000 0.973 108 T HN 0.162 nan 8.240 nan 0.000 0.465 109 L N 3.600 124.635 121.223 -0.314 0.000 2.276 109 L HA 0.464 4.805 4.340 0.001 0.000 0.286 109 L C -0.939 175.774 176.870 -0.262 0.000 1.061 109 L CA -0.251 54.471 54.840 -0.198 0.000 0.807 109 L CB -0.044 41.891 42.059 -0.207 0.000 1.177 109 L HN 0.622 nan 8.230 nan 0.000 0.429 110 Y N 2.880 123.244 120.300 0.107 0.000 2.524 110 Y HA 0.583 5.134 4.550 0.001 0.000 0.344 110 Y C 0.323 176.359 175.900 0.226 0.000 1.012 110 Y CA -1.012 57.175 58.100 0.145 0.000 1.068 110 Y CB 1.587 40.063 38.460 0.028 0.000 1.249 110 Y HN 0.404 nan 8.280 nan 0.000 0.468 111 R N 1.475 122.216 120.500 0.402 0.000 2.490 111 R HA 0.341 4.681 4.340 0.001 0.000 0.278 111 R C -0.741 175.764 176.300 0.340 0.000 1.069 111 R CA -0.646 55.643 56.100 0.315 0.000 1.080 111 R CB 1.153 31.587 30.300 0.223 0.000 1.030 111 R HN 0.676 nan 8.270 nan 0.000 0.491 112 E N 2.851 123.150 120.200 0.164 0.000 2.290 112 E HA 0.313 4.664 4.350 0.001 0.000 0.274 112 E C -2.649 173.909 176.600 -0.069 0.000 0.889 112 E CA -2.447 53.920 56.400 -0.055 0.000 0.760 112 E CB 2.351 31.902 29.700 -0.248 0.000 1.206 112 E HN 0.205 nan 8.360 nan 0.000 0.419 113 P HA 0.040 nan 4.420 nan 0.000 0.265 113 P C -0.702 176.607 177.300 0.014 0.000 1.193 113 P CA 0.480 63.597 63.100 0.029 0.000 0.765 113 P CB 0.986 32.742 31.700 0.093 0.000 0.823 114 A N 2.897 125.691 122.820 -0.044 0.000 2.664 114 A HA 0.408 4.729 4.320 0.001 0.000 0.222 114 A C 1.032 178.544 177.584 -0.120 0.000 1.320 114 A CA 0.333 52.262 52.037 -0.181 0.000 1.029 114 A CB -0.339 18.434 19.000 -0.379 0.000 1.318 114 A HN 0.582 nan 8.150 nan 0.000 0.589 115 G N -0.202 108.532 108.800 -0.109 0.000 2.491 115 G HA2 0.415 4.376 3.960 0.001 0.000 0.242 115 G HA3 0.415 4.376 3.960 0.001 0.000 0.242 115 G C 0.521 175.361 174.900 -0.100 0.000 1.266 115 G CA -0.255 44.611 45.100 -0.390 0.000 0.844 115 G HN 0.256 nan 8.290 nan 0.000 0.571 116 L N 0.418 121.563 121.223 -0.130 0.000 2.640 116 L HA 0.170 4.511 4.340 0.001 0.000 0.230 116 L C 0.400 177.450 176.870 0.299 0.000 1.123 116 L CA -0.119 54.799 54.840 0.130 0.000 0.900 116 L CB 0.179 42.290 42.059 0.086 0.000 1.146 116 L HN 0.340 nan 8.230 nan 0.000 0.484 117 c N 1.218 120.164 118.600 0.577 0.000 2.341 117 c HA 0.457 5.027 4.570 0.001 0.000 0.338 117 c C -1.982 172.286 174.090 0.298 0.000 1.257 117 c CA -1.478 55.127 56.329 0.460 0.000 1.883 117 c CB 1.310 44.069 42.510 0.416 0.000 2.334 117 c HN 0.053 nan 8.230 nan 0.000 0.524 118 P HA 0.265 nan 4.420 nan 0.000 0.275 118 P C -1.041 176.276 177.300 0.028 0.000 1.228 118 P CA 0.147 63.228 63.100 -0.033 0.000 0.786 118 P CB 0.492 31.998 31.700 -0.323 0.000 0.927 119 I N 2.450 123.016 120.570 -0.006 0.000 2.359 119 I HA 0.213 4.383 4.170 0.001 0.000 0.284 119 I C -0.189 175.977 176.117 0.082 0.000 1.018 119 I CA -0.908 60.453 61.300 0.101 0.000 1.173 119 I CB -0.125 37.931 38.000 0.092 0.000 1.326 119 I HN 0.327 nan 8.210 nan 0.000 0.462 120 W N 4.802 126.173 121.300 0.118 0.000 2.311 120 W HA 0.504 5.165 4.660 0.001 0.000 0.310 120 W C 1.447 178.093 176.519 0.212 0.000 1.274 120 W CA 0.748 58.217 57.345 0.207 0.000 1.215 120 W CB 0.877 30.508 29.460 0.285 0.000 1.227 120 W HN 0.872 nan 8.180 nan 0.000 0.523 121 G N 2.066 111.093 108.800 0.379 0.000 2.184 121 G HA2 -0.358 3.603 3.960 0.001 0.000 0.264 121 G HA3 -0.358 3.603 3.960 0.001 0.000 0.264 121 G C 0.523 175.479 174.900 0.093 0.000 0.975 121 G CA 0.261 45.568 45.100 0.345 0.000 0.642 121 G HN 0.480 nan 8.290 nan 0.000 0.536 122 K N 0.991 121.320 120.400 -0.118 0.000 2.368 122 K HA 0.471 4.791 4.320 0.001 0.000 0.282 122 K C 0.513 177.050 176.600 -0.104 0.000 1.035 122 K CA -0.004 56.059 56.287 -0.372 0.000 0.973 122 K CB 0.040 32.257 32.500 -0.472 0.000 0.957 122 K HN 0.754 nan 8.250 nan 0.000 0.474 123 H N 1.326 120.179 119.070 -0.360 0.000 2.949 123 H HA 0.493 5.049 4.556 0.001 0.000 0.356 123 H C -0.874 173.923 175.328 -0.885 0.000 1.212 123 H CA -1.263 54.419 56.048 -0.609 0.000 1.136 123 H CB 0.984 30.479 29.762 -0.446 0.000 1.869 123 H HN 0.210 nan 8.280 nan 0.000 0.556 124 I N 1.565 121.196 120.570 -1.565 0.000 2.339 124 I HA 0.174 4.345 4.170 0.001 0.000 0.290 124 I C 0.154 175.872 176.117 -0.665 0.000 0.994 124 I CA -0.350 60.388 61.300 -0.936 0.000 1.191 124 I CB 1.090 38.614 38.000 -0.793 0.000 1.343 124 I HN 0.798 nan 8.210 nan 0.000 0.458 125 E N 6.245 126.272 120.200 -0.288 0.000 2.259 125 E HA 0.387 4.738 4.350 0.001 0.000 0.281 125 E C -1.342 175.292 176.600 0.056 0.000 1.027 125 E CA -0.635 55.716 56.400 -0.082 0.000 0.838 125 E CB 1.108 30.791 29.700 -0.027 0.000 1.066 125 E HN 0.267 nan 8.360 nan 0.000 0.401 126 L N 3.562 124.826 121.223 0.068 0.000 2.352 126 L HA 0.287 4.628 4.340 0.001 0.000 0.269 126 L C -0.039 176.911 176.870 0.134 0.000 1.034 126 L CA -0.352 54.590 54.840 0.170 0.000 0.806 126 L CB 1.310 43.334 42.059 -0.057 0.000 1.244 126 L HN 0.655 nan 8.230 nan 0.000 0.447 127 Q N 0.759 120.686 119.800 0.213 0.000 2.462 127 Q HA 0.349 4.690 4.340 0.001 0.000 0.395 127 Q C -0.771 175.270 176.000 0.069 0.000 0.911 127 Q CA -0.017 55.869 55.803 0.139 0.000 1.112 127 Q CB 0.576 29.427 28.738 0.187 0.000 1.350 127 Q HN 0.516 nan 8.270 nan 0.000 0.407 128 Q N 0.259 120.015 119.800 -0.075 0.000 2.249 128 Q HA 0.428 4.769 4.340 0.001 0.000 0.226 128 Q C -2.202 173.640 176.000 -0.264 0.000 0.983 128 Q CA -2.116 53.539 55.803 -0.247 0.000 0.930 128 Q CB 0.640 29.175 28.738 -0.338 0.000 1.193 128 Q HN 0.150 nan 8.270 nan 0.000 0.508 129 P HA -0.060 nan 4.420 nan 0.000 0.269 129 P C -1.042 176.205 177.300 -0.087 0.000 1.209 129 P CA 0.226 63.172 63.100 -0.257 0.000 0.776 129 P CB 0.425 31.936 31.700 -0.314 0.000 0.876 130 D N 3.723 124.119 120.400 -0.007 0.000 2.994 130 D HA 0.084 4.725 4.640 0.001 0.000 0.240 130 D C 0.528 176.872 176.300 0.075 0.000 1.195 130 D CA 0.403 54.427 54.000 0.040 0.000 0.957 130 D CB -0.218 40.599 40.800 0.029 0.000 1.105 130 D HN 0.410 nan 8.370 nan 0.000 0.477 131 R N -1.641 118.943 120.500 0.140 0.000 2.734 131 R HA 0.600 4.941 4.340 0.001 0.000 0.271 131 R C -3.241 173.173 176.300 0.190 0.000 1.021 131 R CA -1.812 54.375 56.100 0.146 0.000 0.893 131 R CB 0.257 30.636 30.300 0.131 0.000 1.244 131 R HN -0.272 nan 8.270 nan 0.000 0.464 132 P HA 0.078 nan 4.420 nan 0.000 0.267 132 P C -1.939 175.350 177.300 -0.018 0.000 1.200 132 P CA -0.993 62.126 63.100 0.031 0.000 0.772 132 P CB 0.287 31.992 31.700 0.008 0.000 0.855 133 P HA 0.102 nan 4.420 nan 0.000 0.254 133 P C -0.878 176.257 177.300 -0.275 0.000 1.494 133 P CA -0.046 62.914 63.100 -0.233 0.000 0.961 133 P CB -0.058 31.482 31.700 -0.267 0.000 1.493 134 Y N 0.613 120.922 120.300 0.014 0.000 2.336 134 Y HA 0.252 4.802 4.550 0.001 0.000 0.335 134 Y C 1.910 177.803 175.900 -0.012 0.000 1.046 134 Y CA -0.382 57.716 58.100 -0.003 0.000 1.198 134 Y CB 0.906 39.361 38.460 -0.009 0.000 1.182 134 Y HN -0.211 nan 8.280 nan 0.000 0.502 135 R N 1.346 121.911 120.500 0.110 0.000 2.280 135 R HA 0.020 4.361 4.340 0.001 0.000 0.195 135 R C -0.152 176.176 176.300 0.048 0.000 0.935 135 R CA 0.036 56.171 56.100 0.060 0.000 1.033 135 R CB -0.174 30.145 30.300 0.031 0.000 0.964 135 R HN 0.801 nan 8.270 nan 0.000 0.489 136 N N 2.443 121.165 118.700 0.036 0.000 2.698 136 N HA -0.213 4.528 4.740 0.001 0.000 0.258 136 N C -0.722 174.798 175.510 0.017 0.000 0.978 136 N CA 0.881 53.928 53.050 -0.005 0.000 0.777 136 N CB -0.986 37.505 38.487 0.008 0.000 0.907 136 N HN 0.286 nan 8.380 nan 0.000 0.543 137 N N 0.197 118.912 118.700 0.024 0.000 2.581 137 N HA 0.103 4.844 4.740 0.001 0.000 0.279 137 N C 0.712 176.273 175.510 0.085 0.000 1.124 137 N CA -0.772 52.319 53.050 0.068 0.000 0.833 137 N CB 0.193 38.698 38.487 0.030 0.000 1.338 137 N HN 0.167 nan 8.380 nan 0.000 0.533 138 F N 2.430 122.261 119.950 -0.198 0.000 2.373 138 F HA 0.064 4.592 4.527 0.001 0.000 0.300 138 F C 0.612 176.317 175.800 -0.157 0.000 1.080 138 F CA 0.445 58.250 58.000 -0.326 0.000 1.417 138 F CB 0.081 38.674 39.000 -0.678 0.000 1.070 138 F HN 0.322 nan 8.300 nan 0.000 0.546 139 L N 0.345 121.234 121.223 -0.556 0.000 2.552 139 L HA 0.046 4.386 4.340 0.001 0.000 0.227 139 L C 0.940 177.672 176.870 -0.230 0.000 1.146 139 L CA 0.156 54.615 54.840 -0.635 0.000 0.858 139 L CB -0.599 40.975 42.059 -0.807 0.000 0.969 139 L HN 0.085 nan 8.230 nan 0.000 0.451 140 E N 0.838 120.988 120.200 -0.084 0.000 2.383 140 E HA 0.038 4.389 4.350 0.001 0.000 0.264 140 E C -0.446 176.175 176.600 0.035 0.000 1.050 140 E CA -0.236 56.164 56.400 -0.001 0.000 0.896 140 E CB 0.526 30.242 29.700 0.026 0.000 0.982 140 E HN 0.007 nan 8.360 nan 0.000 0.424 141 D N 0.723 121.136 120.400 0.022 0.000 2.548 141 D HA -0.046 4.594 4.640 0.001 0.000 0.231 141 D C 0.104 176.426 176.300 0.035 0.000 1.142 141 D CA 0.150 54.147 54.000 -0.006 0.000 0.866 141 D CB 0.292 41.074 40.800 -0.031 0.000 1.190 141 D HN 0.162 nan 8.370 nan 0.000 0.469 142 V N 1.048 120.947 119.914 -0.024 0.000 2.814 142 V HA 0.154 4.274 4.120 0.001 0.000 0.307 142 V C -2.013 174.093 176.094 0.019 0.000 1.089 142 V CA -1.103 61.186 62.300 -0.018 0.000 1.212 142 V CB -0.149 31.424 31.823 -0.415 0.000 0.912 142 V HN 0.458 nan 8.190 nan 0.000 0.497 143 P HA 0.242 nan 4.420 nan 0.000 0.282 143 P C 0.033 177.538 177.300 0.341 0.000 1.249 143 P CA -0.205 63.045 63.100 0.250 0.000 0.806 143 P CB 0.959 32.854 31.700 0.325 0.000 0.984 144 T N 2.221 116.918 114.554 0.238 0.000 2.855 144 T HA -0.010 4.341 4.350 0.001 0.000 0.314 144 T C 1.492 176.401 174.700 0.349 0.000 1.077 144 T CA 0.222 62.479 62.100 0.261 0.000 1.095 144 T CB 0.229 69.177 68.868 0.132 0.000 0.987 144 T HN 0.377 nan 8.240 nan 0.000 0.546 145 E N 1.596 122.019 120.200 0.372 0.000 2.070 145 E HA -0.182 4.168 4.350 0.001 0.000 0.197 145 E C 2.058 178.645 176.600 -0.022 0.000 1.004 145 E CA 1.490 57.975 56.400 0.140 0.000 0.805 145 E CB -0.066 29.752 29.700 0.196 0.000 0.744 145 E HN 0.564 nan 8.360 nan 0.000 0.451 146 K N 0.653 121.070 120.400 0.029 0.000 2.057 146 K HA -0.192 4.128 4.320 0.001 0.000 0.207 146 K C 1.941 178.529 176.600 -0.020 0.000 1.049 146 K CA 1.512 57.791 56.287 -0.014 0.000 0.931 146 K CB 0.034 32.541 32.500 0.011 0.000 0.714 146 K HN 0.108 nan 8.250 nan 0.000 0.440 147 E N -0.821 119.397 120.200 0.030 0.000 2.106 147 E HA -0.213 4.137 4.350 0.001 0.000 0.192 147 E C 1.744 178.370 176.600 0.044 0.000 0.984 147 E CA 1.293 57.711 56.400 0.031 0.000 0.806 147 E CB -0.141 29.596 29.700 0.061 0.000 0.750 147 E HN 0.434 nan 8.360 nan 0.000 0.458 148 Y N 1.756 121.985 120.300 -0.118 0.000 2.163 148 Y HA -0.216 4.334 4.550 0.001 0.000 0.288 148 Y C 1.938 177.715 175.900 -0.204 0.000 1.136 148 Y CA 1.228 59.207 58.100 -0.202 0.000 1.147 148 Y CB 0.207 38.379 38.460 -0.480 0.000 0.987 148 Y HN -0.134 nan 8.280 nan 0.000 0.509 149 K N 0.222 120.410 120.400 -0.354 0.000 2.074 149 K HA -0.286 4.034 4.320 0.001 0.000 0.209 149 K C 1.997 178.467 176.600 -0.217 0.000 1.048 149 K CA 2.171 58.250 56.287 -0.348 0.000 0.926 149 K CB -0.306 32.057 32.500 -0.229 0.000 0.713 149 K HN 0.531 nan 8.250 nan 0.000 0.444 150 Q N 0.276 119.997 119.800 -0.132 0.000 2.124 150 Q HA -0.128 4.213 4.340 0.001 0.000 0.202 150 Q C 2.263 178.213 176.000 -0.083 0.000 0.977 150 Q CA 1.904 57.652 55.803 -0.092 0.000 0.850 150 Q CB -0.020 28.678 28.738 -0.066 0.000 0.901 150 Q HN 0.401 nan 8.270 nan 0.000 0.429 151 S N -0.930 114.726 115.700 -0.072 0.000 2.458 151 S HA 0.231 4.701 4.470 0.001 0.000 0.223 151 S C 1.183 175.804 174.600 0.036 0.000 1.019 151 S CA 0.158 58.329 58.200 -0.048 0.000 0.937 151 S CB -0.058 63.090 63.200 -0.087 0.000 0.788 151 S HN 0.539 nan 8.310 nan 0.000 0.511 152 G N 1.959 110.740 108.800 -0.032 0.000 2.645 152 G HA2 -0.215 3.745 3.960 0.001 0.000 0.239 152 G HA3 -0.215 3.745 3.960 0.001 0.000 0.239 152 G C -0.814 174.200 174.900 0.189 0.000 1.331 152 G CA -0.251 44.837 45.100 -0.020 0.000 0.890 152 G HN 0.517 nan 8.290 nan 0.000 0.572 153 N N 2.370 121.196 118.700 0.211 0.000 2.518 153 N HA 0.576 5.317 4.740 0.001 0.000 0.283 153 N C -1.579 174.096 175.510 0.275 0.000 1.119 153 N CA -0.757 52.478 53.050 0.308 0.000 0.983 153 N CB 1.326 39.936 38.487 0.206 0.000 1.139 153 N HN 0.549 nan 8.380 nan 0.000 0.465 154 P HA 0.205 nan 4.420 nan 0.000 0.282 154 P C -0.216 177.330 177.300 0.410 0.000 1.287 154 P CA -0.612 62.667 63.100 0.299 0.000 0.792 154 P CB 0.911 32.776 31.700 0.274 0.000 1.163 155 L N 2.028 123.307 121.223 0.094 0.000 2.525 155 L HA 0.114 4.455 4.340 0.001 0.000 0.278 155 L C -1.533 175.558 176.870 0.369 0.000 1.218 155 L CA -0.375 54.449 54.840 -0.027 0.000 0.878 155 L CB -0.804 41.017 42.059 -0.396 0.000 1.127 155 L HN 0.394 nan 8.230 nan 0.000 0.492 156 P HA 0.458 nan 4.420 nan 0.000 0.297 156 P C 0.057 177.485 177.300 0.213 0.000 1.307 156 P CA 0.120 63.337 63.100 0.196 0.000 0.773 156 P CB 1.075 32.713 31.700 -0.104 0.000 1.265 157 G N -1.639 107.242 108.800 0.135 0.000 2.527 157 G HA2 0.211 4.172 3.960 0.001 0.000 0.227 157 G HA3 0.211 4.172 3.960 0.001 0.000 0.227 157 G C -0.120 174.897 174.900 0.194 0.000 1.291 157 G CA -0.178 45.006 45.100 0.141 0.000 0.904 157 G HN 0.838 nan 8.290 nan 0.000 0.577 158 G N -3.148 105.803 108.800 0.252 0.000 3.195 158 G HA2 0.657 4.617 3.960 0.001 0.000 0.217 158 G HA3 0.657 4.617 3.960 0.001 0.000 0.217 158 G C -0.196 175.079 174.900 0.625 0.000 1.166 158 G CA 0.435 45.753 45.100 0.363 0.000 0.812 158 G HN 0.722 nan 8.290 nan 0.000 0.617 159 F N 0.915 120.961 119.950 0.160 0.000 2.678 159 F HA 0.386 4.914 4.527 0.001 0.000 0.305 159 F C 1.189 177.020 175.800 0.053 0.000 1.090 159 F CA -1.289 56.819 58.000 0.179 0.000 1.272 159 F CB -0.125 39.005 39.000 0.217 0.000 1.060 159 F HN 0.212 nan 8.300 nan 0.000 0.576 160 N N 1.488 120.280 118.700 0.153 0.000 2.513 160 N HA 0.014 4.755 4.740 0.001 0.000 0.268 160 N C -0.356 175.091 175.510 -0.106 0.000 1.180 160 N CA -0.102 52.972 53.050 0.040 0.000 0.948 160 N CB 1.021 39.547 38.487 0.064 0.000 1.083 160 N HN 0.184 nan 8.380 nan 0.000 0.455 161 L N 3.723 124.836 121.223 -0.183 0.000 2.477 161 L HA 0.022 4.363 4.340 0.001 0.000 0.272 161 L C 1.334 177.949 176.870 -0.425 0.000 1.157 161 L CA -0.202 54.368 54.840 -0.450 0.000 0.889 161 L CB 0.331 42.137 42.059 -0.421 0.000 1.158 161 L HN 0.674 nan 8.230 nan 0.000 0.473 162 N N 3.863 122.163 118.700 -0.666 0.000 2.236 162 N HA -0.006 4.734 4.740 0.001 0.000 0.196 162 N C -0.219 175.139 175.510 -0.253 0.000 1.114 162 N CA -0.280 52.536 53.050 -0.389 0.000 0.859 162 N CB -0.046 38.234 38.487 -0.345 0.000 0.982 162 N HN 0.265 nan 8.380 nan 0.000 0.493 163 F N 1.805 121.639 119.950 -0.194 0.000 2.553 163 F HA 0.156 4.684 4.527 0.001 0.000 0.356 163 F C 1.172 176.934 175.800 -0.062 0.000 1.142 163 F CA -1.235 56.679 58.000 -0.144 0.000 1.322 163 F CB 0.378 39.281 39.000 -0.162 0.000 1.126 163 F HN -0.092 nan 8.300 nan 0.000 0.599 164 V N -0.636 119.381 119.914 0.172 0.000 2.628 164 V HA 0.538 4.658 4.120 0.001 0.000 0.306 164 V C 0.190 176.327 176.094 0.071 0.000 1.045 164 V CA -0.863 61.497 62.300 0.100 0.000 0.905 164 V CB 1.157 33.019 31.823 0.066 0.000 0.997 164 V HN 0.729 nan 8.190 nan 0.000 0.436 165 T N 6.004 120.600 114.554 0.071 0.000 2.906 165 T HA 0.138 4.489 4.350 0.001 0.000 0.329 165 T C -1.075 173.643 174.700 0.029 0.000 1.091 165 T CA 0.598 62.728 62.100 0.049 0.000 1.127 165 T CB 0.782 69.692 68.868 0.071 0.000 1.035 165 T HN 0.889 nan 8.240 nan 0.000 0.547 166 P HA -0.057 nan 4.420 nan 0.000 0.218 166 P C 1.189 178.498 177.300 0.015 0.000 1.149 166 P CA 0.874 63.980 63.100 0.009 0.000 0.817 166 P CB -0.082 31.619 31.700 0.002 0.000 0.785 167 S N -1.392 114.321 115.700 0.022 0.000 2.720 167 S HA 0.289 4.760 4.470 0.001 0.000 0.222 167 S C 1.556 176.172 174.600 0.026 0.000 0.958 167 S CA 0.363 58.577 58.200 0.023 0.000 0.943 167 S CB -1.457 61.759 63.200 0.027 0.000 0.779 167 S HN 0.349 nan 8.310 nan 0.000 0.526 168 G N -0.142 108.675 108.800 0.028 0.000 2.159 168 G HA2 -0.268 3.692 3.960 0.001 0.000 0.256 168 G HA3 -0.268 3.692 3.960 0.001 0.000 0.256 168 G C -0.124 174.800 174.900 0.039 0.000 0.977 168 G CA 0.104 45.221 45.100 0.029 0.000 0.652 168 G HN 0.584 nan 8.290 nan 0.000 0.531 169 Q N 0.273 120.107 119.800 0.057 0.000 2.261 169 Q HA 0.580 4.920 4.340 0.001 0.000 0.252 169 Q C 0.778 176.840 176.000 0.102 0.000 0.915 169 Q CA -0.309 55.541 55.803 0.079 0.000 0.915 169 Q CB 0.536 29.343 28.738 0.114 0.000 1.204 169 Q HN 0.282 nan 8.270 nan 0.000 0.421 170 R N 2.928 123.487 120.500 0.098 0.000 2.389 170 R HA 0.098 4.438 4.340 0.001 0.000 0.295 170 R C 0.634 177.068 176.300 0.222 0.000 1.075 170 R CA -0.167 56.001 56.100 0.114 0.000 1.005 170 R CB 0.522 30.857 30.300 0.058 0.000 0.987 170 R HN 0.681 nan 8.270 nan 0.000 0.452 171 I N 0.437 121.129 120.570 0.205 0.000 2.353 171 I HA -0.107 4.064 4.170 0.001 0.000 0.248 171 I C 1.165 177.490 176.117 0.347 0.000 1.119 171 I CA 1.148 62.614 61.300 0.276 0.000 1.417 171 I CB -0.704 37.391 38.000 0.157 0.000 1.078 171 I HN 0.422 nan 8.210 nan 0.000 0.421 172 S N 1.054 116.865 115.700 0.185 0.000 2.548 172 S HA 0.490 4.960 4.470 0.001 0.000 0.278 172 S C -2.933 171.670 174.600 0.004 0.000 1.150 172 S CA -0.966 57.307 58.200 0.123 0.000 0.907 172 S CB 2.103 65.362 63.200 0.098 0.000 1.108 172 S HN -0.161 nan 8.310 nan 0.000 0.459 173 P HA 0.368 nan 4.420 nan 0.000 0.274 173 P C -1.214 176.052 177.300 -0.058 0.000 1.231 173 P CA -0.339 62.591 63.100 -0.283 0.000 0.790 173 P CB 0.344 31.644 31.700 -0.667 0.000 0.951 174 F N 3.337 123.168 119.950 -0.197 0.000 2.532 174 F HA 0.494 5.021 4.527 0.001 0.000 0.321 174 F C -2.303 173.354 175.800 -0.238 0.000 1.089 174 F CA -2.724 55.140 58.000 -0.227 0.000 0.926 174 F CB 2.199 40.945 39.000 -0.425 0.000 1.168 174 F HN 0.153 nan 8.300 nan 0.000 0.459 175 P HA 0.078 nan 4.420 nan 0.000 0.285 175 P C 0.237 177.424 177.300 -0.188 0.000 1.259 175 P CA -0.321 62.580 63.100 -0.331 0.000 0.794 175 P CB 1.443 32.908 31.700 -0.391 0.000 0.940 176 M N 3.575 123.149 119.600 -0.043 0.000 2.149 176 M HA -0.179 4.301 4.480 0.001 0.000 0.261 176 M C 1.445 177.729 176.300 -0.026 0.000 1.064 176 M CA 2.046 57.350 55.300 0.007 0.000 1.102 176 M CB -1.290 31.371 32.600 0.101 0.000 1.369 176 M HN 0.244 nan 8.290 nan 0.000 0.408 177 E N 0.012 120.181 120.200 -0.052 0.000 2.147 177 E HA -0.209 4.141 4.350 0.001 0.000 0.199 177 E C 2.009 178.573 176.600 -0.060 0.000 1.005 177 E CA 1.720 58.089 56.400 -0.052 0.000 0.810 177 E CB -0.556 29.104 29.700 -0.067 0.000 0.736 177 E HN 0.549 nan 8.360 nan 0.000 0.460 178 L N -0.281 120.879 121.223 -0.105 0.000 2.072 178 L HA -0.090 4.250 4.340 0.001 0.000 0.205 178 L C 2.181 179.080 176.870 0.048 0.000 1.079 178 L CA 0.676 55.483 54.840 -0.054 0.000 0.752 178 L CB -0.213 41.755 42.059 -0.153 0.000 0.906 178 L HN 0.184 nan 8.230 nan 0.000 0.436 179 L N -0.013 121.247 121.223 0.062 0.000 2.141 179 L HA -0.189 4.151 4.340 0.001 0.000 0.209 179 L C 2.555 179.433 176.870 0.014 0.000 1.094 179 L CA 1.260 56.123 54.840 0.039 0.000 0.763 179 L CB -0.537 41.507 42.059 -0.025 0.000 0.908 179 L HN 0.432 nan 8.230 nan 0.000 0.437 180 E N 0.124 120.328 120.200 0.007 0.000 2.418 180 E HA -0.076 4.274 4.350 0.001 0.000 0.197 180 E C 0.462 177.069 176.600 0.011 0.000 1.026 180 E CA 0.182 56.587 56.400 0.009 0.000 0.862 180 E CB 0.112 29.819 29.700 0.012 0.000 0.799 180 E HN 0.323 nan 8.360 nan 0.000 0.518 184 N N 1.600 120.313 118.700 0.022 0.000 2.461 184 N HA 0.170 4.910 4.740 0.001 0.000 0.188 184 N C -0.244 175.282 175.510 0.026 0.000 1.134 184 N CA 0.603 53.666 53.050 0.023 0.000 0.878 184 N CB 0.303 38.805 38.487 0.024 0.000 0.972 184 N HN 0.373 nan 8.380 nan 0.000 0.456 185 I N 1.968 122.552 120.570 0.024 0.000 2.291 185 I HA 0.104 4.275 4.170 0.001 0.000 0.290 185 I C 1.100 177.224 176.117 0.011 0.000 1.050 185 I CA -0.172 61.140 61.300 0.021 0.000 1.245 185 I CB 1.451 39.461 38.000 0.017 0.000 1.405 185 I HN -0.265 nan 8.210 nan 0.000 0.478 186 K N 3.985 124.390 120.400 0.008 0.000 2.296 186 K HA 0.119 4.439 4.320 0.001 0.000 0.200 186 K C 0.964 177.563 176.600 -0.002 0.000 1.048 186 K CA 0.172 56.461 56.287 0.002 0.000 0.966 186 K CB -0.095 32.405 32.500 -0.001 0.000 0.754 186 K HN 0.646 nan 8.250 nan 0.000 0.466 187 A N 1.721 124.539 122.820 -0.003 0.000 2.561 187 A HA 0.043 4.364 4.320 0.001 0.000 0.234 187 A C 1.259 178.847 177.584 0.006 0.000 1.055 187 A CA 0.735 52.773 52.037 0.002 0.000 0.756 187 A CB 0.135 19.139 19.000 0.007 0.000 0.986 187 A HN 0.351 nan 8.150 nan 0.000 0.505 188 S N 0.337 116.040 115.700 0.005 0.000 2.524 188 S HA 0.180 4.650 4.470 0.001 0.000 0.215 188 S C 0.679 175.294 174.600 0.025 0.000 0.986 188 S CA 0.554 58.758 58.200 0.006 0.000 0.911 188 S CB -0.467 62.728 63.200 -0.009 0.000 0.805 188 S HN 1.327 nan 8.310 nan 0.000 0.501 189 T N -1.139 113.446 114.554 0.051 0.000 2.940 189 T HA 0.509 4.860 4.350 0.001 0.000 0.288 189 T C -0.003 174.752 174.700 0.091 0.000 1.033 189 T CA -0.595 61.568 62.100 0.105 0.000 1.033 189 T CB 1.480 70.455 68.868 0.178 0.000 1.079 189 T HN -0.181 nan 8.240 nan 0.000 0.496 190 D N 0.365 120.829 120.400 0.106 0.000 2.104 190 D HA -0.080 4.560 4.640 0.001 0.000 0.194 190 D C 2.021 178.146 176.300 -0.292 0.000 0.994 190 D CA 0.887 54.869 54.000 -0.029 0.000 0.830 190 D CB -0.221 40.642 40.800 0.105 0.000 0.959 190 D HN 0.470 nan 8.370 nan 0.000 0.452 191 L N 0.569 121.733 121.223 -0.099 0.000 2.042 191 L HA -0.145 4.195 4.340 0.001 0.000 0.210 191 L C 2.236 178.972 176.870 -0.223 0.000 1.076 191 L CA 1.770 56.456 54.840 -0.257 0.000 0.749 191 L CB -0.609 41.490 42.059 0.067 0.000 0.893 191 L HN 0.111 nan 8.230 nan 0.000 0.432 192 G N -0.821 108.040 108.800 0.101 0.000 2.408 192 G HA2 -0.243 3.717 3.960 0.001 0.000 0.217 192 G HA3 -0.243 3.717 3.960 0.001 0.000 0.217 192 G C 1.639 176.497 174.900 -0.070 0.000 1.150 192 G CA 0.385 45.573 45.100 0.146 0.000 0.776 192 G HN 0.317 nan 8.290 nan 0.000 0.542 193 R N -0.571 119.867 120.500 -0.104 0.000 2.080 193 R HA -0.106 4.234 4.340 0.001 0.000 0.236 193 R C 2.662 178.849 176.300 -0.189 0.000 1.137 193 R CA 1.442 57.468 56.100 -0.123 0.000 0.943 193 R CB -0.986 29.252 30.300 -0.104 0.000 0.846 193 R HN 0.430 nan 8.270 nan 0.000 0.431 194 c N 0.532 118.926 118.600 -0.343 0.000 2.413 194 c HA -0.072 4.499 4.570 0.001 0.000 0.276 194 c C 2.911 176.652 174.090 -0.582 0.000 1.248 194 c CA 0.979 57.089 56.329 -0.365 0.000 1.742 194 c CB -1.003 41.247 42.510 -0.433 0.000 2.017 194 c HN 0.584 nan 8.230 nan 0.000 0.481 195 A N -0.273 122.050 122.820 -0.829 0.000 1.933 195 A HA -0.226 4.094 4.320 0.001 0.000 0.218 195 A C 2.197 179.543 177.584 -0.397 0.000 1.175 195 A CA 1.987 53.444 52.037 -0.967 0.000 0.628 195 A CB -0.840 17.810 19.000 -0.585 0.000 0.814 195 A HN 0.830 nan 8.150 nan 0.000 0.444 196 E N -1.630 118.444 120.200 -0.210 0.000 2.158 196 E HA -0.138 4.213 4.350 0.001 0.000 0.191 196 E C 1.704 178.309 176.600 0.009 0.000 0.982 196 E CA 0.802 57.168 56.400 -0.056 0.000 0.823 196 E CB -0.216 29.465 29.700 -0.031 0.000 0.766 196 E HN 0.560 nan 8.360 nan 0.000 0.468 197 F N 1.552 121.383 119.950 -0.198 0.000 2.075 197 F HA -0.136 4.392 4.527 0.001 0.000 0.297 197 F C 2.120 177.813 175.800 -0.179 0.000 1.113 197 F CA 1.682 59.558 58.000 -0.206 0.000 1.218 197 F CB -0.776 38.077 39.000 -0.245 0.000 0.984 197 F HN 0.082 nan 8.300 nan 0.000 0.472 198 A N 0.013 122.696 122.820 -0.229 0.000 1.892 198 A HA -0.300 4.020 4.320 0.001 0.000 0.218 198 A C 2.261 179.699 177.584 -0.244 0.000 1.188 198 A CA 1.964 53.862 52.037 -0.233 0.000 0.631 198 A CB -1.802 17.150 19.000 -0.081 0.000 0.822 198 A HN 0.568 nan 8.150 nan 0.000 0.447 199 F N 0.393 120.142 119.950 -0.336 0.000 2.186 199 F HA -0.104 4.424 4.527 0.001 0.000 0.299 199 F C 2.113 177.726 175.800 -0.310 0.000 1.090 199 F CA 1.969 59.750 58.000 -0.366 0.000 1.307 199 F CB -0.002 38.803 39.000 -0.324 0.000 1.019 199 F HN 0.105 nan 8.300 nan 0.000 0.489 200 K N -0.585 119.659 120.400 -0.260 0.000 2.366 200 K HA 0.015 4.335 4.320 0.001 0.000 0.198 200 K C 0.256 176.633 176.600 -0.371 0.000 1.044 200 K CA 0.746 56.853 56.287 -0.301 0.000 0.973 200 K CB -0.198 32.210 32.500 -0.154 0.000 0.767 200 K HN 0.090 nan 8.250 nan 0.000 0.475 201 T N 2.612 116.897 114.554 -0.448 0.000 2.747 201 T HA 0.232 4.582 4.350 0.001 0.000 0.301 201 T C -0.160 174.379 174.700 -0.268 0.000 0.952 201 T CA -0.551 61.322 62.100 -0.378 0.000 0.983 201 T CB 0.850 69.413 68.868 -0.508 0.000 0.930 201 T HN -0.036 nan 8.240 nan 0.000 0.494 202 V N 1.081 120.861 119.914 -0.224 0.000 2.769 202 V HA 0.969 5.089 4.120 0.001 0.000 0.312 202 V C 0.301 176.311 176.094 -0.140 0.000 1.058 202 V CA -1.662 60.474 62.300 -0.274 0.000 0.952 202 V CB 1.213 32.881 31.823 -0.259 0.000 1.019 202 V HN 0.868 nan 8.190 nan 0.000 0.445 203 A N 5.054 127.717 122.820 -0.262 0.000 2.445 203 A HA 0.627 4.948 4.320 0.001 0.000 0.242 203 A C 0.214 177.865 177.584 0.112 0.000 1.075 203 A CA -0.324 51.729 52.037 0.026 0.000 0.777 203 A CB 0.002 18.957 19.000 -0.074 0.000 1.013 203 A HN 0.852 nan 8.150 nan 0.000 0.493 204 M N 1.801 121.513 119.600 0.188 0.000 2.359 204 M HA 0.284 4.765 4.480 0.001 0.000 0.322 204 M C 0.084 176.452 176.300 0.114 0.000 1.166 204 M CA -0.958 54.390 55.300 0.081 0.000 1.067 204 M CB 0.898 33.493 32.600 -0.009 0.000 1.523 204 M HN 0.880 nan 8.290 nan 0.000 0.467 205 D N 0.899 121.338 120.400 0.065 0.000 2.511 205 D HA 0.235 4.875 4.640 0.001 0.000 0.276 205 D C 0.421 176.739 176.300 0.030 0.000 1.220 205 D CA -0.412 53.630 54.000 0.069 0.000 1.077 205 D CB 0.684 41.519 40.800 0.060 0.000 1.126 205 D HN 0.473 nan 8.370 nan 0.000 0.583 206 K N -1.196 119.222 120.400 0.029 0.000 2.280 206 K HA -0.006 4.315 4.320 0.001 0.000 0.202 206 K C 0.989 177.588 176.600 -0.002 0.000 1.047 206 K CA 0.759 57.053 56.287 0.011 0.000 0.942 206 K CB -0.085 32.428 32.500 0.021 0.000 0.739 206 K HN 0.324 nan 8.250 nan 0.000 0.457 207 N N 0.743 119.443 118.700 0.000 0.000 2.322 207 N HA -0.043 4.698 4.740 0.001 0.000 0.194 207 N C -0.198 175.300 175.510 -0.020 0.000 1.126 207 N CA 0.234 53.280 53.050 -0.007 0.000 0.845 207 N CB 0.534 39.021 38.487 -0.001 0.000 0.976 207 N HN 0.130 nan 8.380 nan 0.000 0.475 208 N N 0.597 119.278 118.700 -0.031 0.000 2.850 208 N HA -0.150 4.591 4.740 0.001 0.000 0.249 208 N C -0.963 174.527 175.510 -0.033 0.000 1.060 208 N CA 0.899 53.920 53.050 -0.049 0.000 0.825 208 N CB -0.913 37.538 38.487 -0.059 0.000 1.132 208 N HN 0.303 nan 8.380 nan 0.000 0.564 209 K N -0.009 120.382 120.400 -0.016 0.000 2.118 209 K HA 0.723 5.044 4.320 0.001 0.000 0.254 209 K C 0.098 176.693 176.600 -0.007 0.000 0.961 209 K CA -0.222 56.058 56.287 -0.012 0.000 0.876 209 K CB 1.245 33.742 32.500 -0.007 0.000 1.077 209 K HN 0.210 nan 8.250 nan 0.000 0.440 210 A N 1.409 124.217 122.820 -0.019 0.000 2.407 210 A HA 0.281 4.602 4.320 0.001 0.000 0.248 210 A C 0.045 177.616 177.584 -0.022 0.000 1.082 210 A CA 0.346 52.365 52.037 -0.031 0.000 0.785 210 A CB 0.562 19.530 19.000 -0.054 0.000 1.020 210 A HN 0.623 nan 8.150 nan 0.000 0.489 211 T N -0.491 114.044 114.554 -0.032 0.000 2.831 211 T HA 0.443 4.793 4.350 0.001 0.000 0.287 211 T C 0.694 175.367 174.700 -0.046 0.000 1.070 211 T CA -0.448 61.647 62.100 -0.007 0.000 1.010 211 T CB 1.604 70.492 68.868 0.032 0.000 1.264 211 T HN 0.599 nan 8.240 nan 0.000 0.532 212 K N -0.008 120.383 120.400 -0.015 0.000 2.374 212 K HA 0.252 4.572 4.320 0.001 0.000 0.196 212 K C -0.571 175.999 176.600 -0.051 0.000 1.023 212 K CA -0.078 56.186 56.287 -0.039 0.000 1.103 212 K CB -0.059 32.443 32.500 0.004 0.000 0.848 212 K HN 0.446 nan 8.250 nan 0.000 0.528 213 Y N 1.219 121.385 120.300 -0.224 0.000 2.336 213 Y HA 0.298 4.849 4.550 0.001 0.000 0.335 213 Y C -0.555 175.038 175.900 -0.513 0.000 1.046 213 Y CA -0.407 57.477 58.100 -0.359 0.000 1.198 213 Y CB 0.588 38.728 38.460 -0.533 0.000 1.182 213 Y HN -0.153 nan 8.280 nan 0.000 0.502 214 R N 5.212 125.186 120.500 -0.876 0.000 2.562 214 R HA 0.314 4.654 4.340 0.001 0.000 0.298 214 R C -1.438 174.395 176.300 -0.778 0.000 0.961 214 R CA -0.936 54.716 56.100 -0.747 0.000 0.881 214 R CB 1.579 31.521 30.300 -0.596 0.000 1.159 214 R HN 0.661 nan 8.270 nan 0.000 0.450 215 Y N 2.958 123.064 120.300 -0.322 0.000 2.336 215 Y HA 0.147 4.697 4.550 0.001 0.000 0.331 215 Y C -1.451 174.363 175.900 -0.143 0.000 1.211 215 Y CA -1.673 56.302 58.100 -0.209 0.000 1.346 215 Y CB 0.236 38.665 38.460 -0.052 0.000 1.271 215 Y HN 0.353 nan 8.280 nan 0.000 0.538 216 P HA 0.077 nan 4.420 nan 0.000 0.272 216 P C -1.072 176.188 177.300 -0.067 0.000 1.240 216 P CA -0.029 63.016 63.100 -0.090 0.000 0.791 216 P CB 0.720 32.285 31.700 -0.225 0.000 0.978 217 F N -1.284 118.499 119.950 -0.278 0.000 2.611 217 F HA 0.750 5.278 4.527 0.001 0.000 0.324 217 F C -1.437 174.234 175.800 -0.215 0.000 1.061 217 F CA -1.456 56.455 58.000 -0.149 0.000 0.954 217 F CB 1.135 40.104 39.000 -0.050 0.000 1.301 217 F HN -0.003 nan 8.300 nan 0.000 0.482 218 V N 2.370 122.297 119.914 0.022 0.000 2.483 218 V HA 0.223 4.343 4.120 0.001 0.000 0.297 218 V C -1.436 174.873 176.094 0.357 0.000 1.027 218 V CA -0.717 61.598 62.300 0.025 0.000 0.855 218 V CB 1.307 33.115 31.823 -0.026 0.000 0.995 218 V HN 0.768 nan 8.190 nan 0.000 0.424 219 Y N 4.110 124.543 120.300 0.222 0.000 2.404 219 Y HA 0.369 4.919 4.550 0.001 0.000 0.344 219 Y C 0.300 176.214 175.900 0.023 0.000 0.995 219 Y CA -1.088 57.096 58.100 0.140 0.000 1.201 219 Y CB 0.851 39.360 38.460 0.082 0.000 1.151 219 Y HN 0.704 nan 8.280 nan 0.000 0.517 220 D N 3.944 124.117 120.400 -0.378 0.000 2.441 220 D HA 0.062 4.702 4.640 0.001 0.000 0.221 220 D C 0.762 176.527 176.300 -0.893 0.000 1.156 220 D CA 0.285 54.056 54.000 -0.381 0.000 0.896 220 D CB 1.279 42.033 40.800 -0.077 0.000 1.028 220 D HN 0.684 nan 8.370 nan 0.000 0.509 221 S N 3.426 118.580 115.700 -0.911 0.000 2.419 221 S HA -0.151 4.319 4.470 0.001 0.000 0.233 221 S C 1.589 175.897 174.600 -0.487 0.000 1.016 221 S CA 1.055 58.643 58.200 -1.021 0.000 0.974 221 S CB 0.150 62.937 63.200 -0.688 0.000 0.786 221 S HN 0.564 nan 8.310 nan 0.000 0.492 222 K N 0.447 120.693 120.400 -0.257 0.000 2.099 222 K HA 0.091 4.412 4.320 0.001 0.000 0.203 222 K C 1.670 178.168 176.600 -0.169 0.000 1.047 222 K CA 0.780 56.953 56.287 -0.191 0.000 0.963 222 K CB -0.048 32.255 32.500 -0.328 0.000 0.759 222 K HN 0.157 nan 8.250 nan 0.000 0.451 223 K N 0.545 120.847 120.400 -0.163 0.000 2.459 223 K HA 0.079 4.399 4.320 0.001 0.000 0.193 223 K C -0.225 176.302 176.600 -0.121 0.000 1.030 223 K CA 0.168 56.385 56.287 -0.117 0.000 1.026 223 K CB 0.190 32.645 32.500 -0.075 0.000 0.809 223 K HN 0.156 nan 8.250 nan 0.000 0.504 224 R N 0.714 121.096 120.500 -0.198 0.000 3.423 224 R HA -0.155 4.185 4.340 0.001 0.000 0.271 224 R C -1.013 175.287 176.300 -0.000 0.000 1.093 224 R CA 0.371 56.425 56.100 -0.077 0.000 0.730 224 R CB -2.274 28.041 30.300 0.025 0.000 1.190 224 R HN 0.181 nan 8.270 nan 0.000 0.437 225 L N -0.086 121.093 121.223 -0.074 0.000 2.356 225 L HA 0.374 4.715 4.340 0.001 0.000 0.277 225 L C 0.321 177.233 176.870 0.071 0.000 0.996 225 L CA -0.938 53.873 54.840 -0.050 0.000 0.822 225 L CB 2.105 44.079 42.059 -0.141 0.000 1.256 225 L HN 0.169 nan 8.230 nan 0.000 0.413 226 c N 4.189 122.870 118.600 0.134 0.000 2.349 226 c HA 0.328 4.898 4.570 0.001 0.000 0.348 226 c C 0.303 174.446 174.090 0.089 0.000 1.223 226 c CA -0.356 56.115 56.329 0.238 0.000 1.746 226 c CB -0.862 41.756 42.510 0.181 0.000 2.360 226 c HN 0.612 nan 8.230 nan 0.000 0.533 227 H N 6.055 125.243 119.070 0.196 0.000 2.502 227 H HA 0.391 4.948 4.556 0.001 0.000 0.327 227 H C -0.069 175.358 175.328 0.166 0.000 1.099 227 H CA -0.286 55.834 56.048 0.120 0.000 1.323 227 H CB 1.184 30.935 29.762 -0.019 0.000 1.450 227 H HN 0.481 nan 8.280 nan 0.000 0.502 228 I N 4.789 125.484 120.570 0.208 0.000 2.339 228 I HA 0.137 4.307 4.170 0.001 0.000 0.290 228 I C 0.321 176.466 176.117 0.045 0.000 0.994 228 I CA -0.497 60.883 61.300 0.133 0.000 1.191 228 I CB 1.219 39.247 38.000 0.046 0.000 1.343 228 I HN 0.335 nan 8.210 nan 0.000 0.458 229 L N 6.358 127.622 121.223 0.069 0.000 2.257 229 L HA 0.188 4.529 4.340 0.001 0.000 0.290 229 L C 0.914 177.792 176.870 0.014 0.000 1.044 229 L CA -0.560 54.337 54.840 0.096 0.000 0.810 229 L CB 0.794 42.980 42.059 0.212 0.000 1.193 229 L HN 0.543 nan 8.230 nan 0.000 0.425 230 Y N 3.952 124.094 120.300 -0.263 0.000 2.293 230 Y HA -0.035 4.516 4.550 0.001 0.000 0.291 230 Y C 0.930 176.929 175.900 0.165 0.000 1.137 230 Y CA 0.517 58.410 58.100 -0.344 0.000 1.202 230 Y CB 0.394 38.535 38.460 -0.531 0.000 0.990 230 Y HN 0.247 nan 8.280 nan 0.000 0.537 231 V N 2.309 122.270 119.914 0.078 0.000 2.389 231 V HA 0.069 4.189 4.120 0.001 0.000 0.264 231 V C 0.978 177.113 176.094 0.069 0.000 1.049 231 V CA 0.607 62.892 62.300 -0.025 0.000 0.932 231 V CB 0.705 32.156 31.823 -0.619 0.000 1.011 231 V HN 0.429 nan 8.190 nan 0.000 0.475 232 S N 4.064 119.872 115.700 0.180 0.000 2.535 232 S HA 0.245 4.716 4.470 0.001 0.000 0.214 232 S C 0.736 175.443 174.600 0.178 0.000 0.980 232 S CA -0.244 58.073 58.200 0.195 0.000 0.907 232 S CB -0.113 63.181 63.200 0.157 0.000 0.790 232 S HN 0.581 nan 8.310 nan 0.000 0.510 233 M N 1.649 121.298 119.600 0.082 0.000 2.246 233 M HA 0.026 4.507 4.480 0.001 0.000 0.327 233 M C 1.022 177.458 176.300 0.227 0.000 1.090 233 M CA 0.801 56.160 55.300 0.098 0.000 1.087 233 M CB 0.178 32.779 32.600 0.002 0.000 1.587 233 M HN 0.300 nan 8.290 nan 0.000 0.444 234 Q N 1.221 121.207 119.800 0.309 0.000 2.215 234 Q HA 0.332 4.672 4.340 0.001 0.000 0.257 234 Q C -0.967 175.233 176.000 0.334 0.000 0.792 234 Q CA -0.047 55.924 55.803 0.279 0.000 0.958 234 Q CB 1.122 29.886 28.738 0.043 0.000 1.158 234 Q HN 0.583 nan 8.270 nan 0.000 0.490 235 L N 0.828 122.182 121.223 0.218 0.000 2.470 235 L HA 0.648 4.989 4.340 0.001 0.000 0.268 235 L C -1.757 174.866 176.870 -0.413 0.000 0.964 235 L CA -0.379 54.398 54.840 -0.103 0.000 0.839 235 L CB 2.055 43.994 42.059 -0.201 0.000 1.276 235 L HN 0.044 nan 8.230 nan 0.000 0.403 236 M N 4.307 123.415 119.600 -0.820 0.000 2.238 236 M HA 0.560 5.041 4.480 0.001 0.000 0.278 236 M C -1.992 173.990 176.300 -0.530 0.000 1.040 236 M CA -0.075 54.757 55.300 -0.779 0.000 0.969 236 M CB 1.630 33.595 32.600 -1.059 0.000 1.694 236 M HN 0.740 nan 8.290 nan 0.000 0.472 237 E N 2.659 122.650 120.200 -0.349 0.000 2.390 237 E HA 0.780 5.130 4.350 0.001 0.000 0.277 237 E C -1.047 175.518 176.600 -0.059 0.000 0.939 237 E CA -0.834 55.481 56.400 -0.142 0.000 0.769 237 E CB 2.613 32.285 29.700 -0.046 0.000 1.251 237 E HN 1.040 nan 8.360 nan 0.000 0.450 238 G N 2.006 110.844 108.800 0.063 0.000 3.187 238 G HA2 -0.128 3.833 3.960 0.001 0.000 0.682 238 G HA3 -0.128 3.833 3.960 0.001 0.000 0.682 238 G C 0.150 175.167 174.900 0.195 0.000 1.266 238 G CA -0.752 44.449 45.100 0.167 0.000 0.902 238 G HN 0.364 nan 8.290 nan 0.000 0.589 239 K N 0.749 121.220 120.400 0.119 0.000 2.442 239 K HA -0.059 4.261 4.320 0.001 0.000 0.198 239 K C 1.996 178.621 176.600 0.042 0.000 1.044 239 K CA 0.901 57.233 56.287 0.075 0.000 0.948 239 K CB 0.037 32.565 32.500 0.047 0.000 0.762 239 K HN 0.395 nan 8.250 nan 0.000 0.472 240 K N -0.259 120.146 120.400 0.009 0.000 2.365 240 K HA 0.007 4.327 4.320 0.001 0.000 0.197 240 K C 1.573 178.024 176.600 -0.249 0.000 1.042 240 K CA 0.840 57.017 56.287 -0.183 0.000 0.987 240 K CB 0.113 32.380 32.500 -0.388 0.000 0.779 240 K HN 0.280 nan 8.250 nan 0.000 0.484 241 Y N -0.904 119.388 120.300 -0.014 0.000 2.558 241 Y HA 0.078 4.629 4.550 0.001 0.000 0.273 241 Y C 1.111 177.010 175.900 -0.002 0.000 1.100 241 Y CA -0.418 57.663 58.100 -0.031 0.000 1.276 241 Y CB 0.706 39.115 38.460 -0.086 0.000 1.196 241 Y HN 0.000 nan 8.280 nan 0.000 0.527 242 c N 0.552 119.254 118.600 0.170 0.000 2.891 242 c HA 0.767 5.337 4.570 0.001 0.000 0.342 242 c C -0.335 173.838 174.090 0.138 0.000 1.126 242 c CA -0.863 55.549 56.329 0.138 0.000 1.322 242 c CB 0.577 43.101 42.510 0.023 0.000 1.763 242 c HN 0.317 nan 8.230 nan 0.000 0.491 243 S N 3.142 118.939 115.700 0.163 0.000 2.617 243 S HA 0.804 5.275 4.470 0.001 0.000 0.283 243 S C -0.699 173.985 174.600 0.140 0.000 1.189 243 S CA -0.570 57.708 58.200 0.131 0.000 1.036 243 S CB 1.448 64.719 63.200 0.118 0.000 1.014 243 S HN 1.216 nan 8.310 nan 0.000 0.522 244 V N 3.138 123.109 119.914 0.096 0.000 2.357 244 V HA 0.458 4.579 4.120 0.001 0.000 0.284 244 V C -0.512 175.609 176.094 0.046 0.000 1.018 244 V CA -0.903 61.447 62.300 0.083 0.000 0.841 244 V CB 0.670 32.534 31.823 0.068 0.000 0.991 244 V HN 0.990 nan 8.190 nan 0.000 0.437 245 K N 4.016 124.429 120.400 0.022 0.000 3.077 245 K HA -0.221 4.100 4.320 0.001 0.000 0.264 245 K C 1.087 177.666 176.600 -0.035 0.000 1.008 245 K CA 1.196 57.467 56.287 -0.027 0.000 0.740 245 K CB -1.790 30.707 32.500 -0.005 0.000 1.273 245 K HN 1.654 nan 8.250 nan 0.000 0.477 246 G N -1.413 107.368 108.800 -0.033 0.000 2.176 246 G HA2 -0.295 3.665 3.960 0.001 0.000 0.253 246 G HA3 -0.295 3.665 3.960 0.001 0.000 0.253 246 G C -0.366 174.551 174.900 0.028 0.000 0.979 246 G CA 0.304 45.396 45.100 -0.015 0.000 0.641 246 G HN 0.271 nan 8.290 nan 0.000 0.530 247 E N 1.292 121.513 120.200 0.034 0.000 2.158 247 E HA 0.464 4.815 4.350 0.001 0.000 0.271 247 E C -2.432 174.199 176.600 0.051 0.000 0.911 247 E CA -1.865 54.559 56.400 0.040 0.000 0.767 247 E CB 2.533 32.252 29.700 0.032 0.000 1.120 247 E HN 0.252 nan 8.360 nan 0.000 0.405 248 P HA 0.234 nan 4.420 nan 0.000 0.279 248 P C -2.141 175.193 177.300 0.056 0.000 1.252 248 P CA -1.562 61.565 63.100 0.045 0.000 0.811 248 P CB 0.870 32.592 31.700 0.037 0.000 1.035 249 P HA -0.036 nan 4.420 nan 0.000 0.245 249 P C 0.486 177.827 177.300 0.068 0.000 1.206 249 P CA 0.929 64.065 63.100 0.060 0.000 0.781 249 P CB -0.002 31.726 31.700 0.046 0.000 0.994 250 D N -0.596 119.841 120.400 0.060 0.000 2.339 250 D HA 0.021 4.661 4.640 0.001 0.000 0.217 250 D C 0.464 176.814 176.300 0.083 0.000 1.050 250 D CA -0.042 53.995 54.000 0.062 0.000 0.856 250 D CB -0.490 40.335 40.800 0.042 0.000 0.922 250 D HN 0.193 nan 8.370 nan 0.000 0.518 251 L N 0.795 122.077 121.223 0.098 0.000 2.307 251 L HA 0.251 4.592 4.340 0.001 0.000 0.282 251 L C 1.937 178.898 176.870 0.151 0.000 1.051 251 L CA -0.474 54.438 54.840 0.121 0.000 0.804 251 L CB 1.912 44.044 42.059 0.122 0.000 1.197 251 L HN -0.131 nan 8.230 nan 0.000 0.431 252 T N 0.581 115.231 114.554 0.160 0.000 2.857 252 T HA -0.074 4.277 4.350 0.001 0.000 0.266 252 T C 0.276 174.944 174.700 -0.052 0.000 1.048 252 T CA 0.504 62.660 62.100 0.093 0.000 1.139 252 T CB 0.036 68.966 68.868 0.103 0.000 0.874 252 T HN 0.382 nan 8.240 nan 0.000 0.455 253 W N 2.407 123.707 121.300 -0.000 0.000 2.417 253 W HA 0.514 5.175 4.660 0.001 0.000 0.317 253 W C -0.342 176.174 176.519 -0.006 0.000 1.121 253 W CA -1.638 55.649 57.345 -0.097 0.000 1.208 253 W CB 0.512 29.886 29.460 -0.143 0.000 1.253 253 W HN 0.264 nan 8.180 nan 0.000 0.533 254 Y N 1.743 122.286 120.300 0.405 0.000 2.357 254 Y HA 0.399 4.949 4.550 0.001 0.000 0.340 254 Y C 0.811 176.967 175.900 0.428 0.000 1.260 254 Y CA -2.044 56.260 58.100 0.341 0.000 1.425 254 Y CB -0.509 38.127 38.460 0.293 0.000 1.326 254 Y HN 0.429 nan 8.280 nan 0.000 0.580 255 c N 1.750 120.567 118.600 0.361 0.000 2.396 255 c HA 0.901 5.471 4.570 0.001 0.000 0.359 255 c C -0.368 173.978 174.090 0.427 0.000 1.307 255 c CA -1.287 55.146 56.329 0.173 0.000 2.392 255 c CB -0.069 42.407 42.510 -0.056 0.000 2.245 255 c HN 0.946 nan 8.230 nan 0.000 0.615 256 F N -1.730 118.368 119.950 0.247 0.000 2.741 256 F HA 0.808 5.336 4.527 0.001 0.000 0.311 256 F C -1.020 174.829 175.800 0.082 0.000 1.149 256 F CA -1.247 56.881 58.000 0.214 0.000 0.930 256 F CB 0.989 40.232 39.000 0.404 0.000 1.312 256 F HN 0.962 nan 8.300 nan 0.000 0.450 257 K N -0.200 120.347 120.400 0.245 0.000 2.568 257 K HA 0.679 5.000 4.320 0.001 0.000 0.273 257 K C -3.650 172.891 176.600 -0.099 0.000 0.951 257 K CA -2.049 54.281 56.287 0.072 0.000 0.854 257 K CB 2.298 34.860 32.500 0.103 0.000 1.424 257 K HN 0.311 nan 8.250 nan 0.000 0.427 258 P HA 0.209 nan 4.420 nan 0.000 0.271 258 P C -1.119 176.042 177.300 -0.231 0.000 1.216 258 P CA -0.448 62.365 63.100 -0.477 0.000 0.776 258 P CB 0.562 31.675 31.700 -0.977 0.000 0.881 259 R N 2.075 122.385 120.500 -0.316 0.000 2.771 259 R HA 0.530 4.871 4.340 0.001 0.000 0.274 259 R C -0.270 175.712 176.300 -0.529 0.000 0.987 259 R CA -0.897 55.033 56.100 -0.282 0.000 0.908 259 R CB 1.750 31.740 30.300 -0.517 0.000 1.213 259 R HN 0.417 nan 8.270 nan 0.000 0.468 260 K N 0.033 120.255 120.400 -0.297 0.000 2.281 260 K HA 0.579 4.900 4.320 0.001 0.000 0.242 260 K C -0.546 176.076 176.600 0.037 0.000 0.971 260 K CA -0.645 55.459 56.287 -0.305 0.000 0.834 260 K CB 2.402 34.440 32.500 -0.769 0.000 1.181 260 K HN 0.443 nan 8.250 nan 0.000 0.435 261 S N 0.462 116.352 115.700 0.317 0.000 2.521 261 S HA 0.169 4.640 4.470 0.001 0.000 0.295 261 S C 0.931 175.864 174.600 0.555 0.000 1.098 261 S CA -0.870 57.550 58.200 0.366 0.000 0.999 261 S CB 1.375 64.776 63.200 0.334 0.000 1.034 261 S HN 0.469 nan 8.310 nan 0.000 0.483 262 V N 2.647 122.790 119.914 0.382 0.000 2.568 262 V HA 0.005 4.126 4.120 0.001 0.000 0.253 262 V C 1.545 177.899 176.094 0.433 0.000 1.072 262 V CA 2.299 64.826 62.300 0.378 0.000 1.084 262 V CB -1.707 30.235 31.823 0.198 0.000 0.676 262 V HN 1.001 nan 8.190 nan 0.000 0.469 263 T N -4.004 110.720 114.554 0.284 0.000 2.980 263 T HA 0.284 4.634 4.350 0.001 0.000 0.252 263 T C 0.559 175.048 174.700 -0.352 0.000 0.962 263 T CA -0.174 61.921 62.100 -0.009 0.000 0.932 263 T CB 0.044 68.914 68.868 0.003 0.000 1.188 263 T HN 0.564 nan 8.240 nan 0.000 0.500 264 E N 2.024 122.148 120.200 -0.128 0.000 2.242 264 E HA 0.406 4.757 4.350 0.001 0.000 0.275 264 E C -0.372 176.141 176.600 -0.145 0.000 1.002 264 E CA -0.770 55.533 56.400 -0.161 0.000 0.841 264 E CB 0.675 30.320 29.700 -0.091 0.000 1.109 264 E HN 0.158 nan 8.360 nan 0.000 0.394 265 N N 1.110 119.720 118.700 -0.151 0.000 2.747 265 N HA -0.194 4.547 4.740 0.001 0.000 0.249 265 N C 0.078 175.579 175.510 -0.014 0.000 1.107 265 N CA 0.797 53.685 53.050 -0.271 0.000 0.707 265 N CB -1.821 36.363 38.487 -0.505 0.000 1.054 265 N HN 0.618 nan 8.380 nan 0.000 0.555 266 H N -0.885 118.252 119.070 0.111 0.000 2.521 266 H HA -0.056 4.501 4.556 0.001 0.000 0.286 266 H C 1.913 177.372 175.328 0.217 0.000 1.034 266 H CA 1.258 57.425 56.048 0.199 0.000 1.278 266 H CB 0.097 29.938 29.762 0.132 0.000 1.386 266 H HN 0.597 nan 8.280 nan 0.000 0.567 267 H N -0.118 119.084 119.070 0.219 0.000 2.548 267 H HA 0.134 4.691 4.556 0.001 0.000 0.265 267 H C 0.427 175.775 175.328 0.034 0.000 0.969 267 H CA -0.054 56.075 56.048 0.135 0.000 1.155 267 H CB -0.036 29.738 29.762 0.019 0.000 1.394 267 H HN 0.197 nan 8.280 nan 0.000 0.570 268 L N 1.695 122.716 121.223 -0.338 0.000 2.326 268 L HA 0.337 4.678 4.340 0.001 0.000 0.278 268 L C -0.693 176.169 176.870 -0.014 0.000 1.092 268 L CA -0.747 53.983 54.840 -0.184 0.000 0.810 268 L CB 1.333 43.296 42.059 -0.160 0.000 1.153 268 L HN -0.015 nan 8.230 nan 0.000 0.439 269 I N 3.222 123.774 120.570 -0.030 0.000 2.439 269 I HA 0.257 4.428 4.170 0.001 0.000 0.285 269 I C -0.582 175.458 176.117 -0.128 0.000 1.021 269 I CA -0.233 61.003 61.300 -0.107 0.000 1.091 269 I CB 1.458 39.273 38.000 -0.309 0.000 1.242 269 I HN 0.300 nan 8.210 nan 0.000 0.439 270 Y N 5.093 125.241 120.300 -0.254 0.000 2.310 270 Y HA 0.784 5.334 4.550 0.001 0.000 0.326 270 Y C 0.497 176.059 175.900 -0.563 0.000 1.151 270 Y CA 0.038 57.926 58.100 -0.353 0.000 1.195 270 Y CB 1.411 39.780 38.460 -0.153 0.000 1.210 270 Y HN 0.639 nan 8.280 nan 0.000 0.483 271 G N 2.379 110.406 108.800 -1.288 0.000 2.698 271 G HA2 0.399 4.360 3.960 0.001 0.000 0.293 271 G HA3 0.399 4.360 3.960 0.001 0.000 0.293 271 G C -1.490 173.084 174.900 -0.544 0.000 1.437 271 G CA -0.700 43.925 45.100 -0.791 0.000 0.852 271 G HN 0.817 nan 8.290 nan 0.000 0.499 272 S N 0.046 115.741 115.700 -0.008 0.000 2.585 272 S HA 0.497 4.968 4.470 0.001 0.000 0.273 272 S C 1.860 176.606 174.600 0.243 0.000 1.339 272 S CA 0.636 58.906 58.200 0.117 0.000 1.028 272 S CB 1.514 64.851 63.200 0.228 0.000 0.906 272 S HN 1.908 nan 8.310 nan 0.000 0.528 273 A N 1.694 124.589 122.820 0.126 0.000 2.032 273 A HA -0.070 4.250 4.320 0.001 0.000 0.221 273 A C 1.599 179.102 177.584 -0.135 0.000 1.165 273 A CA 1.487 53.504 52.037 -0.034 0.000 0.645 273 A CB -1.290 17.524 19.000 -0.310 0.000 0.807 273 A HN 0.950 nan 8.150 nan 0.000 0.453 274 Y N -0.802 119.588 120.300 0.150 0.000 2.497 274 Y HA -0.066 4.485 4.550 0.001 0.000 0.292 274 Y C 2.268 178.159 175.900 -0.015 0.000 1.137 274 Y CA 0.794 58.937 58.100 0.071 0.000 1.285 274 Y CB -0.445 38.032 38.460 0.028 0.000 0.991 274 Y HN 0.116 nan 8.280 nan 0.000 0.556 275 V N -0.520 119.481 119.914 0.145 0.000 2.594 275 V HA -0.240 3.880 4.120 0.001 0.000 0.253 275 V C 2.269 178.360 176.094 -0.005 0.000 1.069 275 V CA 1.990 64.365 62.300 0.125 0.000 1.082 275 V CB -1.037 30.918 31.823 0.221 0.000 0.680 275 V HN 0.573 nan 8.190 nan 0.000 0.469 276 G N -1.279 107.449 108.800 -0.119 0.000 3.042 276 G HA2 -0.056 3.904 3.960 0.001 0.000 0.212 276 G HA3 -0.056 3.904 3.960 0.001 0.000 0.212 276 G C 1.291 175.900 174.900 -0.485 0.000 1.166 276 G CA 0.347 45.321 45.100 -0.210 0.000 0.767 276 G HN 0.533 nan 8.290 nan 0.000 0.546 277 E N 0.637 120.369 120.200 -0.780 0.000 2.031 277 E HA -0.096 4.255 4.350 0.001 0.000 0.193 277 E C 0.189 176.457 176.600 -0.553 0.000 0.994 277 E CA 0.749 56.406 56.400 -1.239 0.000 0.800 277 E CB -0.004 29.201 29.700 -0.825 0.000 0.752 277 E HN 0.442 nan 8.360 nan 0.000 0.447 278 N N 0.665 119.198 118.700 -0.278 0.000 2.776 278 N HA 0.132 4.872 4.740 0.001 0.000 0.245 278 N C -2.263 173.215 175.510 -0.054 0.000 1.121 278 N CA -1.019 51.952 53.050 -0.133 0.000 0.852 278 N CB 1.816 40.258 38.487 -0.076 0.000 1.142 278 N HN 0.104 nan 8.380 nan 0.000 0.514 279 P HA -0.001 nan 4.420 nan 0.000 0.233 279 P C -0.125 177.250 177.300 0.125 0.000 1.167 279 P CA 0.870 63.997 63.100 0.046 0.000 0.770 279 P CB 0.572 32.268 31.700 -0.006 0.000 0.837 280 D N -0.054 120.348 120.400 0.003 0.000 2.301 280 D HA 0.075 4.715 4.640 0.001 0.000 0.206 280 D C 2.114 178.309 176.300 -0.174 0.000 0.979 280 D CA 0.677 54.608 54.000 -0.115 0.000 0.874 280 D CB -0.629 40.111 40.800 -0.100 0.000 0.968 280 D HN -0.003 nan 8.370 nan 0.000 0.510 281 A N 1.347 124.139 122.820 -0.048 0.000 1.940 281 A HA -0.252 4.069 4.320 0.001 0.000 0.221 281 A C 2.014 179.585 177.584 -0.021 0.000 1.190 281 A CA 1.772 53.797 52.037 -0.020 0.000 0.647 281 A CB -1.384 17.639 19.000 0.038 0.000 0.821 281 A HN 0.439 nan 8.150 nan 0.000 0.457 282 F N -0.049 119.925 119.950 0.040 0.000 2.269 282 F HA -0.096 4.431 4.527 0.000 0.000 0.301 282 F C 1.624 177.462 175.800 0.063 0.000 1.082 282 F CA 1.117 59.162 58.000 0.075 0.000 1.360 282 F CB -0.721 38.360 39.000 0.135 0.000 1.041 282 F HN 0.188 nan 8.300 nan 0.000 0.512 283 I N 1.211 121.324 120.570 -0.763 0.000 2.163 283 I HA -0.293 3.877 4.170 0.001 0.000 0.243 283 I C 2.434 178.423 176.117 -0.214 0.000 1.085 283 I CA 1.921 62.888 61.300 -0.556 0.000 1.347 283 I CB -0.713 36.967 38.000 -0.533 0.000 1.044 283 I HN 0.418 nan 8.210 nan 0.000 0.408 284 S N -0.670 114.924 115.700 -0.178 0.000 2.511 284 S HA 0.141 4.612 4.470 0.001 0.000 0.214 284 S C 1.582 176.063 174.600 -0.198 0.000 0.997 284 S CA -0.294 57.824 58.200 -0.138 0.000 0.908 284 S CB 0.063 63.206 63.200 -0.095 0.000 0.803 284 S HN 0.364 nan 8.310 nan 0.000 0.504 285 K N 0.010 120.282 120.400 -0.213 0.000 2.354 285 K HA 0.333 4.653 4.320 0.001 0.000 0.194 285 K C -0.328 175.978 176.600 -0.489 0.000 1.038 285 K CA -0.034 55.945 56.287 -0.514 0.000 1.052 285 K CB 0.474 32.763 32.500 -0.351 0.000 0.861 285 K HN 0.299 nan 8.250 nan 0.000 0.535 286 c N 2.259 120.785 118.600 -0.124 0.000 2.435 286 c HA 0.344 4.915 4.570 0.001 0.000 0.333 286 c C -2.328 171.756 174.090 -0.010 0.000 1.202 286 c CA -1.747 54.612 56.329 0.049 0.000 1.830 286 c CB 1.435 44.122 42.510 0.295 0.000 2.326 286 c HN 0.184 nan 8.230 nan 0.000 0.507 287 P HA 0.127 nan 4.420 nan 0.000 0.219 287 P C 0.309 177.664 177.300 0.091 0.000 1.832 287 P CA 0.278 63.349 63.100 -0.049 0.000 1.014 287 P CB -0.077 31.726 31.700 0.172 0.000 1.939 288 N N 0.533 119.260 118.700 0.044 0.000 2.166 288 N HA -0.108 4.633 4.740 0.001 0.000 0.186 288 N C 0.608 175.843 175.510 -0.458 0.000 1.019 288 N CA 1.201 54.199 53.050 -0.087 0.000 0.856 288 N CB 0.119 38.669 38.487 0.105 0.000 0.993 288 N HN 0.427 nan 8.380 nan 0.000 0.426 289 Q N -0.245 119.437 119.800 -0.197 0.000 2.266 289 Q HA 0.592 4.933 4.340 0.001 0.000 0.261 289 Q C -0.736 175.296 176.000 0.054 0.000 0.985 289 Q CA -0.523 55.179 55.803 -0.169 0.000 0.873 289 Q CB 1.817 30.464 28.738 -0.151 0.000 1.306 289 Q HN 0.225 nan 8.270 nan 0.000 0.447 290 A N 1.604 124.461 122.820 0.061 0.000 2.586 290 A HA 0.203 4.523 4.320 0.001 0.000 0.231 290 A C -0.739 176.879 177.584 0.057 0.000 1.055 290 A CA 0.016 52.122 52.037 0.116 0.000 0.756 290 A CB -0.031 19.050 19.000 0.135 0.000 0.988 290 A HN 0.605 nan 8.150 nan 0.000 0.509 291 L N 2.613 123.824 121.223 -0.020 0.000 2.295 291 L HA 0.482 4.822 4.340 0.001 0.000 0.281 291 L C 0.368 177.195 176.870 -0.072 0.000 1.018 291 L CA -0.246 54.606 54.840 0.019 0.000 0.841 291 L CB 0.907 42.999 42.059 0.055 0.000 1.218 291 L HN 0.792 nan 8.230 nan 0.000 0.424 292 R N 3.860 124.355 120.500 -0.008 0.000 2.457 292 R HA 0.628 4.968 4.340 0.001 0.000 0.284 292 R C 0.748 177.029 176.300 -0.032 0.000 1.024 292 R CA 0.533 56.605 56.100 -0.047 0.000 1.025 292 R CB 0.937 31.217 30.300 -0.033 0.000 1.063 292 R HN 0.910 nan 8.270 nan 0.000 0.493 293 G N 1.624 110.335 108.800 -0.148 0.000 2.175 293 G HA2 -0.254 3.707 3.960 0.001 0.000 0.244 293 G HA3 -0.254 3.707 3.960 0.001 0.000 0.244 293 G C -0.915 173.584 174.900 -0.667 0.000 0.982 293 G CA 0.240 45.117 45.100 -0.371 0.000 0.641 293 G HN 0.558 nan 8.290 nan 0.000 0.527 294 Y N -0.659 119.509 120.300 -0.221 0.000 2.534 294 Y HA 0.721 5.271 4.550 -0.000 0.000 0.345 294 Y C 0.375 175.981 175.900 -0.489 0.000 1.031 294 Y CA -1.147 56.777 58.100 -0.294 0.000 1.022 294 Y CB 1.496 39.821 38.460 -0.225 0.000 1.292 294 Y HN 0.124 nan 8.280 nan 0.000 0.459 295 R N 1.995 122.206 120.500 -0.482 0.000 2.294 295 R HA 0.428 4.769 4.340 0.001 0.000 0.319 295 R C -1.063 174.870 176.300 -0.611 0.000 0.984 295 R CA -0.632 54.859 56.100 -1.014 0.000 0.861 295 R CB 0.951 30.318 30.300 -1.555 0.000 1.104 295 R HN 0.547 nan 8.270 nan 0.000 0.451 296 F N 1.244 120.844 119.950 -0.583 0.000 2.635 296 F HA 0.093 4.620 4.527 0.000 0.000 0.379 296 F C 1.538 176.886 175.800 -0.754 0.000 1.094 296 F CA 0.592 58.231 58.000 -0.603 0.000 1.300 296 F CB 0.592 39.220 39.000 -0.621 0.000 1.035 296 F HN 0.624 nan 8.300 nan 0.000 0.581 297 G N 1.355 109.984 108.800 -0.285 0.000 2.663 297 G HA2 0.598 4.559 3.960 0.001 0.000 0.299 297 G HA3 0.598 4.559 3.960 0.001 0.000 0.299 297 G C -1.662 173.242 174.900 0.007 0.000 1.372 297 G CA -0.570 44.431 45.100 -0.166 0.000 0.781 297 G HN 0.727 nan 8.290 nan 0.000 0.491 298 V N -3.648 116.317 119.914 0.085 0.000 2.962 298 V HA 0.691 4.812 4.120 0.001 0.000 0.313 298 V C -0.553 175.626 176.094 0.143 0.000 1.099 298 V CA -1.290 61.085 62.300 0.125 0.000 0.971 298 V CB 2.131 34.029 31.823 0.124 0.000 1.028 298 V HN 0.859 nan 8.190 nan 0.000 0.430 299 W N 3.474 124.774 121.300 0.000 0.000 2.565 299 W HA 0.424 5.088 4.660 0.006 0.000 0.325 299 W C -0.337 176.185 176.519 0.006 0.000 1.408 299 W CA 0.075 57.420 57.345 -0.001 0.000 1.350 299 W CB 0.643 30.101 29.460 -0.004 0.000 1.426 299 W HN 0.697 nan 8.180 nan 0.000 0.538 300 K N 5.356 125.528 120.400 -0.381 0.000 2.501 300 K HA 0.123 4.444 4.320 0.001 0.000 0.252 300 K C -0.281 176.103 176.600 -0.360 0.000 0.934 300 K CA -0.909 55.232 56.287 -0.245 0.000 0.797 300 K CB 2.097 34.523 32.500 -0.125 0.000 1.270 300 K HN 0.306 nan 8.250 nan 0.000 0.431 301 K N 0.809 121.087 120.400 -0.204 0.000 3.451 301 K HA -0.230 4.090 4.320 0.001 0.000 0.273 301 K C 0.457 176.898 176.600 -0.264 0.000 0.944 301 K CA 0.607 56.796 56.287 -0.164 0.000 0.734 301 K CB -1.718 30.703 32.500 -0.133 0.000 1.437 301 K HN 1.182 nan 8.250 nan 0.000 0.454 302 G N 0.454 109.093 108.800 -0.268 0.000 2.402 302 G HA2 -0.378 3.582 3.960 0.001 0.000 0.300 302 G HA3 -0.378 3.582 3.960 0.001 0.000 0.300 302 G C -0.022 174.465 174.900 -0.690 0.000 0.987 302 G CA 1.404 46.370 45.100 -0.224 0.000 0.881 302 G HN 0.644 nan 8.290 nan 0.000 0.512 303 R N -2.450 117.257 120.500 -1.321 0.000 2.781 303 R HA 0.650 4.990 4.340 0.001 0.000 0.269 303 R C -0.505 175.048 176.300 -1.244 0.000 1.025 303 R CA -0.678 54.598 56.100 -1.373 0.000 0.914 303 R CB 0.141 30.130 30.300 -0.518 0.000 1.236 303 R HN 0.397 nan 8.270 nan 0.000 0.465 304 c N 2.568 120.832 118.600 -0.560 0.000 2.520 304 c HA 0.409 4.979 4.570 0.001 0.000 0.369 304 c C -0.241 173.758 174.090 -0.152 0.000 1.244 304 c CA -0.455 55.798 56.329 -0.127 0.000 1.677 304 c CB -1.224 41.353 42.510 0.112 0.000 2.324 304 c HN 0.486 nan 8.230 nan 0.000 0.557 305 L N 6.838 127.982 121.223 -0.132 0.000 2.278 305 L HA 0.298 4.638 4.340 0.001 0.000 0.287 305 L C 0.519 177.375 176.870 -0.023 0.000 1.072 305 L CA 0.281 55.075 54.840 -0.077 0.000 0.819 305 L CB 0.808 42.832 42.059 -0.057 0.000 1.176 305 L HN 0.759 nan 8.230 nan 0.000 0.435 306 D N 1.650 122.019 120.400 -0.052 0.000 2.357 306 D HA -0.057 4.583 4.640 0.001 0.000 0.242 306 D C 1.013 177.417 176.300 0.172 0.000 1.153 306 D CA -0.158 53.809 54.000 -0.055 0.000 0.918 306 D CB 0.632 41.298 40.800 -0.222 0.000 1.181 306 D HN 0.282 nan 8.370 nan 0.000 0.435 307 Y N -0.066 120.418 120.300 0.306 0.000 2.173 307 Y HA -0.259 4.289 4.550 -0.002 0.000 0.282 307 Y C 2.799 178.753 175.900 0.089 0.000 1.192 307 Y CA 1.748 59.971 58.100 0.205 0.000 1.176 307 Y CB -1.864 36.714 38.460 0.197 0.000 0.969 307 Y HN 0.690 nan 8.280 nan 0.000 0.519 308 T N -2.096 112.596 114.554 0.231 0.000 2.897 308 T HA -0.203 4.147 4.350 0.001 0.000 0.271 308 T C 1.317 176.055 174.700 0.062 0.000 1.084 308 T CA 1.665 63.809 62.100 0.072 0.000 1.123 308 T CB -0.299 68.541 68.868 -0.047 0.000 0.865 308 T HN 0.507 nan 8.240 nan 0.000 0.496 309 E N 0.038 120.276 120.200 0.064 0.000 2.479 309 E HA 0.191 4.542 4.350 0.001 0.000 0.193 309 E C -0.533 176.090 176.600 0.039 0.000 1.049 309 E CA -0.301 56.119 56.400 0.033 0.000 0.870 309 E CB 0.147 29.849 29.700 0.004 0.000 0.944 309 E HN 0.347 nan 8.360 nan 0.000 0.492 310 L N 0.778 122.042 121.223 0.069 0.000 2.289 310 L HA 0.109 4.449 4.340 0.001 0.000 0.285 310 L C 1.401 178.289 176.870 0.028 0.000 1.049 310 L CA 0.375 55.246 54.840 0.052 0.000 0.804 310 L CB 1.435 43.541 42.059 0.078 0.000 1.195 310 L HN -0.112 nan 8.230 nan 0.000 0.428 311 T N 0.231 114.794 114.554 0.014 0.000 2.720 311 T HA -0.161 4.190 4.350 0.001 0.000 0.268 311 T C 1.132 175.830 174.700 -0.002 0.000 1.037 311 T CA 1.740 63.843 62.100 0.006 0.000 1.144 311 T CB -0.117 68.752 68.868 0.002 0.000 0.864 311 T HN 0.781 nan 8.240 nan 0.000 0.444 312 D N 1.261 121.655 120.400 -0.010 0.000 2.340 312 D HA -0.026 4.614 4.640 0.001 0.000 0.220 312 D C 0.094 176.369 176.300 -0.041 0.000 1.039 312 D CA 0.164 54.150 54.000 -0.023 0.000 0.866 312 D CB -0.470 40.316 40.800 -0.024 0.000 0.913 312 D HN 0.177 nan 8.370 nan 0.000 0.523 313 T N 0.701 115.232 114.554 -0.038 0.000 2.930 313 T HA 0.192 4.543 4.350 0.001 0.000 0.306 313 T C 0.113 174.794 174.700 -0.033 0.000 1.045 313 T CA -0.298 61.768 62.100 -0.057 0.000 1.134 313 T CB 2.092 70.948 68.868 -0.018 0.000 0.961 313 T HN -0.117 nan 8.240 nan 0.000 0.545 314 V N 4.343 124.231 119.914 -0.042 0.000 2.394 314 V HA 0.379 4.500 4.120 0.001 0.000 0.282 314 V C -0.147 175.947 176.094 -0.002 0.000 1.031 314 V CA -0.634 61.653 62.300 -0.022 0.000 0.881 314 V CB 1.131 32.935 31.823 -0.032 0.000 0.982 314 V HN 0.655 nan 8.190 nan 0.000 0.451 315 I N 5.118 125.700 120.570 0.020 0.000 2.339 315 I HA 0.441 4.612 4.170 0.001 0.000 0.290 315 I C 0.133 176.266 176.117 0.027 0.000 0.994 315 I CA 0.124 61.453 61.300 0.048 0.000 1.191 315 I CB 1.417 39.472 38.000 0.093 0.000 1.343 315 I HN 0.589 nan 8.210 nan 0.000 0.458 316 E N 5.052 125.266 120.200 0.024 0.000 2.234 316 E HA 0.508 4.858 4.350 0.001 0.000 0.266 316 E C -0.728 175.876 176.600 0.008 0.000 0.877 316 E CA -1.256 55.152 56.400 0.013 0.000 0.758 316 E CB 1.979 31.687 29.700 0.013 0.000 1.170 316 E HN 0.272 nan 8.360 nan 0.000 0.415 317 R N 1.013 121.513 120.500 0.000 0.000 2.623 317 R HA 0.183 4.523 4.340 0.001 0.000 0.271 317 R C -0.460 175.860 176.300 0.033 0.000 1.043 317 R CA 0.095 56.194 56.100 -0.001 0.000 1.083 317 R CB 0.434 30.733 30.300 0.000 0.000 0.974 317 R HN 0.342 nan 8.270 nan 0.000 0.436 318 V N -0.849 119.102 119.914 0.063 0.000 3.007 318 V HA 0.415 4.536 4.120 0.001 0.000 0.311 318 V C 0.256 176.417 176.094 0.112 0.000 1.120 318 V CA -0.772 61.589 62.300 0.101 0.000 0.980 318 V CB 2.393 34.318 31.823 0.170 0.000 1.033 318 V HN 0.819 nan 8.190 nan 0.000 0.429 319 E N 1.032 121.280 120.200 0.080 0.000 2.479 319 E HA 0.229 4.579 4.350 0.001 0.000 0.193 319 E C 0.280 176.902 176.600 0.037 0.000 1.049 319 E CA 0.749 57.188 56.400 0.065 0.000 0.870 319 E CB 0.700 30.425 29.700 0.042 0.000 0.944 319 E HN 0.960 nan 8.360 nan 0.000 0.492 320 S N -0.938 114.766 115.700 0.007 0.000 2.547 320 S HA 0.168 4.638 4.470 0.001 0.000 0.270 320 S C 0.493 174.952 174.600 -0.235 0.000 1.150 320 S CA -0.977 57.147 58.200 -0.127 0.000 0.850 320 S CB 1.587 64.752 63.200 -0.058 0.000 1.118 320 S HN 0.082 nan 8.310 nan 0.000 0.461 321 K N 1.098 121.170 120.400 -0.547 0.000 2.103 321 K HA -0.085 4.235 4.320 0.001 0.000 0.207 321 K C 1.991 178.571 176.600 -0.034 0.000 1.048 321 K CA 1.524 57.602 56.287 -0.348 0.000 0.930 321 K CB -0.855 31.448 32.500 -0.329 0.000 0.716 321 K HN 0.687 nan 8.250 nan 0.000 0.444 322 A N 1.749 124.534 122.820 -0.059 0.000 1.948 322 A HA -0.264 4.057 4.320 0.001 0.000 0.220 322 A C 2.241 179.885 177.584 0.101 0.000 1.177 322 A CA 1.861 53.899 52.037 0.001 0.000 0.636 322 A CB -0.647 18.376 19.000 0.039 0.000 0.815 322 A HN 0.561 nan 8.150 nan 0.000 0.449 323 Q N -1.344 118.499 119.800 0.072 0.000 2.123 323 Q HA -0.160 4.180 4.340 0.001 0.000 0.199 323 Q C 2.245 178.298 176.000 0.088 0.000 0.966 323 Q CA 1.482 57.336 55.803 0.085 0.000 0.845 323 Q CB -0.315 28.466 28.738 0.071 0.000 0.907 323 Q HN 0.767 nan 8.270 nan 0.000 0.439 324 c N -0.158 118.518 118.600 0.127 0.000 2.440 324 c HA -0.126 4.445 4.570 0.001 0.000 0.278 324 c C 2.294 176.454 174.090 0.117 0.000 1.295 324 c CA 0.754 57.199 56.329 0.192 0.000 1.738 324 c CB -1.342 41.405 42.510 0.394 0.000 1.987 324 c HN 0.870 nan 8.230 nan 0.000 0.492 325 W N 1.312 122.380 121.300 -0.387 0.000 2.335 325 W HA -0.106 4.554 4.660 0.000 0.000 0.311 325 W C 2.046 178.457 176.519 -0.181 0.000 1.213 325 W CA 2.435 59.400 57.345 -0.633 0.000 1.274 325 W CB -0.684 28.090 29.460 -1.145 0.000 1.148 325 W HN 0.162 nan 8.180 nan 0.000 0.498 326 V N 1.706 121.484 119.914 -0.227 0.000 2.332 326 V HA -0.354 3.766 4.120 0.001 0.000 0.248 326 V C 2.435 178.457 176.094 -0.121 0.000 1.055 326 V CA 2.479 64.596 62.300 -0.305 0.000 1.038 326 V CB -1.027 30.748 31.823 -0.081 0.000 0.651 326 V HN 0.186 nan 8.190 nan 0.000 0.450 327 K N 0.323 120.698 120.400 -0.041 0.000 2.103 327 K HA -0.188 4.132 4.320 0.001 0.000 0.207 327 K C 2.265 178.856 176.600 -0.015 0.000 1.048 327 K CA 1.920 58.199 56.287 -0.014 0.000 0.930 327 K CB -0.537 31.977 32.500 0.023 0.000 0.716 327 K HN 0.751 nan 8.250 nan 0.000 0.444 328 T N -1.021 113.543 114.554 0.018 0.000 2.849 328 T HA -0.179 4.172 4.350 0.001 0.000 0.270 328 T C 1.637 176.344 174.700 0.011 0.000 1.066 328 T CA 0.939 63.068 62.100 0.047 0.000 1.130 328 T CB -0.279 68.688 68.868 0.165 0.000 0.864 328 T HN 0.189 nan 8.240 nan 0.000 0.481 329 F N 1.773 121.605 119.950 -0.197 0.000 2.317 329 F HA 0.344 4.872 4.527 0.001 0.000 0.293 329 F C 2.152 177.895 175.800 -0.096 0.000 1.085 329 F CA 0.564 58.463 58.000 -0.169 0.000 1.390 329 F CB 0.242 39.071 39.000 -0.285 0.000 1.077 329 F HN 0.130 nan 8.300 nan 0.000 0.517 330 E N 0.241 120.369 120.200 -0.120 0.000 2.476 330 E HA 0.019 4.370 4.350 0.001 0.000 0.199 330 E C -0.067 176.333 176.600 -0.333 0.000 1.021 330 E CA -0.108 56.135 56.400 -0.262 0.000 0.907 330 E CB -0.298 29.383 29.700 -0.032 0.000 0.974 330 E HN 0.524 nan 8.360 nan 0.000 0.489 331 N N 1.172 119.726 118.700 -0.243 0.000 2.441 331 N HA -0.097 4.644 4.740 0.001 0.000 0.251 331 N C 0.356 175.698 175.510 -0.282 0.000 1.242 331 N CA 0.067 52.990 53.050 -0.213 0.000 0.898 331 N CB 0.635 39.043 38.487 -0.132 0.000 1.100 331 N HN -0.294 nan 8.380 nan 0.000 0.443 332 D N 1.180 121.443 120.400 -0.228 0.000 2.244 332 D HA -0.161 4.480 4.640 0.001 0.000 0.197 332 D C 1.439 177.630 176.300 -0.181 0.000 1.006 332 D CA 1.830 55.706 54.000 -0.207 0.000 0.888 332 D CB -0.424 40.293 40.800 -0.138 0.000 0.912 332 D HN 0.836 nan 8.370 nan 0.000 0.452 333 G N -0.598 108.105 108.800 -0.161 0.000 3.159 333 G HA2 0.116 4.076 3.960 0.001 0.000 0.232 333 G HA3 0.116 4.076 3.960 0.001 0.000 0.232 333 G C 0.422 175.242 174.900 -0.132 0.000 1.116 333 G CA -0.167 44.861 45.100 -0.120 0.000 0.767 333 G HN 0.230 nan 8.290 nan 0.000 0.547 334 V N 1.737 121.536 119.914 -0.193 0.000 2.901 334 V HA 0.438 4.558 4.120 0.001 0.000 0.307 334 V C 1.009 177.015 176.094 -0.146 0.000 1.084 334 V CA -0.209 61.974 62.300 -0.196 0.000 1.184 334 V CB 0.601 32.245 31.823 -0.298 0.000 0.941 334 V HN 0.517 nan 8.190 nan 0.000 0.493 335 A N 5.516 128.277 122.820 -0.098 0.000 2.573 335 A HA 0.426 4.747 4.320 0.001 0.000 0.250 335 A C 0.410 177.970 177.584 -0.040 0.000 1.049 335 A CA 1.239 53.250 52.037 -0.043 0.000 0.767 335 A CB -0.129 18.878 19.000 0.012 0.000 0.965 335 A HN 1.352 nan 8.150 nan 0.000 0.514 336 S N 0.920 116.592 115.700 -0.045 0.000 2.536 336 S HA 0.478 4.949 4.470 0.001 0.000 0.271 336 S C -0.546 174.016 174.600 -0.063 0.000 1.134 336 S CA -0.712 57.468 58.200 -0.034 0.000 0.897 336 S CB 1.258 64.423 63.200 -0.057 0.000 1.094 336 S HN 0.605 nan 8.310 nan 0.000 0.473 337 D N 2.171 122.548 120.400 -0.039 0.000 2.340 337 D HA 0.158 4.798 4.640 0.001 0.000 0.217 337 D C 0.134 176.359 176.300 -0.125 0.000 1.081 337 D CA 0.421 54.390 54.000 -0.051 0.000 0.842 337 D CB 0.456 41.275 40.800 0.032 0.000 0.934 337 D HN 0.555 nan 8.370 nan 0.000 0.511 338 Q N 0.840 120.547 119.800 -0.155 0.000 3.853 338 Q HA 0.189 4.530 4.340 0.001 0.000 0.220 338 Q C -2.838 173.048 176.000 -0.191 0.000 0.826 338 Q CA -1.371 54.317 55.803 -0.192 0.000 0.821 338 Q CB 1.342 30.004 28.738 -0.125 0.000 1.546 338 Q HN -0.124 nan 8.270 nan 0.000 0.410 339 P HA -0.068 nan 4.420 nan 0.000 0.264 339 P C 0.509 177.806 177.300 -0.005 0.000 1.183 339 P CA 0.235 63.272 63.100 -0.104 0.000 0.763 339 P CB 0.511 32.154 31.700 -0.095 0.000 0.807 340 H N 1.630 120.673 119.070 -0.045 0.000 2.460 340 H HA -0.119 4.437 4.556 0.001 0.000 0.297 340 H C 1.437 176.765 175.328 -0.001 0.000 1.103 340 H CA 2.283 58.306 56.048 -0.041 0.000 1.292 340 H CB -0.262 29.459 29.762 -0.068 0.000 1.376 340 H HN 0.487 nan 8.280 nan 0.000 0.531 341 T N -2.555 112.102 114.554 0.171 0.000 3.100 341 T HA -0.007 4.343 4.350 0.001 0.000 0.253 341 T C 0.603 175.378 174.700 0.124 0.000 1.118 341 T CA -0.146 62.026 62.100 0.120 0.000 1.058 341 T CB -0.422 68.496 68.868 0.084 0.000 0.953 341 T HN 0.123 nan 8.240 nan 0.000 0.515 342 Y N 3.728 124.001 120.300 -0.046 0.000 2.359 342 Y HA 0.341 4.891 4.550 -0.000 0.000 0.334 342 Y C -1.837 174.022 175.900 -0.069 0.000 1.058 342 Y CA -2.866 55.200 58.100 -0.056 0.000 1.244 342 Y CB 0.654 39.074 38.460 -0.066 0.000 1.187 342 Y HN 0.099 nan 8.280 nan 0.000 0.510 343 P HA -0.023 nan 4.420 nan 0.000 0.268 343 P C -1.020 176.297 177.300 0.029 0.000 1.205 343 P CA -0.259 62.861 63.100 0.033 0.000 0.771 343 P CB 1.335 33.053 31.700 0.030 0.000 0.858 344 L N 3.948 125.166 121.223 -0.009 0.000 2.265 344 L HA 0.316 4.657 4.340 0.001 0.000 0.289 344 L C 0.820 177.759 176.870 0.116 0.000 1.033 344 L CA 0.248 55.066 54.840 -0.037 0.000 0.814 344 L CB 0.694 42.586 42.059 -0.278 0.000 1.203 344 L HN 0.478 nan 8.230 nan 0.000 0.423 345 T N -0.012 114.581 114.554 0.066 0.000 3.240 345 T HA 0.473 4.824 4.350 0.001 0.000 0.248 345 T C 0.144 174.877 174.700 0.055 0.000 0.929 345 T CA 0.017 62.159 62.100 0.069 0.000 0.939 345 T CB -0.618 68.267 68.868 0.028 0.000 1.114 345 T HN 0.606 nan 8.240 nan 0.000 0.558 346 S N -0.063 115.693 115.700 0.093 0.000 2.638 346 S HA 0.648 5.118 4.470 0.001 0.000 0.274 346 S C -1.537 173.125 174.600 0.102 0.000 1.157 346 S CA -1.138 57.097 58.200 0.058 0.000 0.826 346 S CB 1.903 65.114 63.200 0.019 0.000 1.139 346 S HN 0.329 nan 8.310 nan 0.000 0.474 347 Q N 0.136 119.959 119.800 0.040 0.000 2.356 347 Q HA 0.640 4.981 4.340 0.001 0.000 0.270 347 Q C -1.075 174.921 176.000 -0.008 0.000 1.058 347 Q CA -0.826 54.998 55.803 0.035 0.000 0.802 347 Q CB 2.402 31.134 28.738 -0.011 0.000 1.303 347 Q HN 0.957 nan 8.270 nan 0.000 0.444 348 A N 2.108 124.901 122.820 -0.044 0.000 2.309 348 A HA 0.566 4.887 4.320 0.001 0.000 0.290 348 A C -0.199 177.452 177.584 0.112 0.000 1.206 348 A CA -0.090 51.866 52.037 -0.135 0.000 0.850 348 A CB 0.626 19.274 19.000 -0.586 0.000 1.118 348 A HN 0.618 nan 8.150 nan 0.000 0.523 349 S N 1.298 117.059 115.700 0.102 0.000 2.768 349 S HA 0.491 4.961 4.470 0.001 0.000 0.300 349 S C -0.228 174.438 174.600 0.109 0.000 1.122 349 S CA -0.592 57.703 58.200 0.160 0.000 0.995 349 S CB 0.512 63.772 63.200 0.100 0.000 1.195 349 S HN 0.810 nan 8.310 nan 0.000 0.547 350 W N 2.473 123.718 121.300 -0.091 0.000 2.385 350 W HA -0.040 4.621 4.660 0.001 0.000 0.336 350 W C 0.621 176.998 176.519 -0.237 0.000 1.351 350 W CA 0.749 57.961 57.345 -0.222 0.000 1.295 350 W CB -0.237 29.216 29.460 -0.011 0.000 1.239 350 W HN 0.954 nan 8.180 nan 0.000 0.565 351 N N 2.458 120.236 118.700 -1.537 0.000 2.948 351 N HA -0.211 4.530 4.740 0.001 0.000 0.239 351 N C -1.005 173.945 175.510 -0.934 0.000 0.954 351 N CA 1.002 53.315 53.050 -1.228 0.000 0.941 351 N CB -0.849 37.260 38.487 -0.630 0.000 1.101 351 N HN 0.422 nan 8.380 nan 0.000 0.579 352 D N -0.854 119.052 120.400 -0.823 0.000 2.225 352 D HA 0.227 4.867 4.640 0.001 0.000 0.248 352 D C 0.495 176.347 176.300 -0.746 0.000 1.096 352 D CA 0.081 53.741 54.000 -0.566 0.000 0.863 352 D CB 0.339 40.978 40.800 -0.268 0.000 1.156 352 D HN 0.321 nan 8.370 nan 0.000 0.450 353 W N 0.338 121.454 121.300 -0.307 0.000 2.926 353 W HA 0.161 4.821 4.660 0.001 0.000 0.221 353 W C -0.065 176.346 176.519 -0.179 0.000 1.030 353 W CA -0.491 56.650 57.345 -0.340 0.000 1.330 353 W CB 0.686 29.758 29.460 -0.647 0.000 0.787 353 W HN 0.280 nan 8.180 nan 0.000 0.736 354 W N 2.315 123.551 121.300 -0.107 0.000 2.761 354 W HA 0.490 5.151 4.660 0.001 0.000 0.340 354 W C -2.494 174.051 176.519 0.043 0.000 1.072 354 W CA -3.484 53.807 57.345 -0.089 0.000 1.215 354 W CB -0.413 28.839 29.460 -0.346 0.000 1.420 354 W HN -0.439 nan 8.180 nan 0.000 0.519 355 P HA 0.186 nan 4.420 nan 0.000 0.276 355 P C -0.131 177.343 177.300 0.289 0.000 1.235 355 P CA -0.148 63.073 63.100 0.202 0.000 0.772 355 P CB 0.665 32.451 31.700 0.143 0.000 0.871 356 L N 3.032 124.358 121.223 0.171 0.000 2.490 356 L HA 0.066 4.406 4.340 0.001 0.000 0.274 356 L C 1.392 178.316 176.870 0.089 0.000 1.201 356 L CA -0.228 54.656 54.840 0.074 0.000 0.869 356 L CB -0.391 41.658 42.059 -0.017 0.000 1.123 356 L HN 0.529 nan 8.230 nan 0.000 0.484 357 H N 3.632 122.694 119.070 -0.013 0.000 3.092 357 H HA 0.006 4.563 4.556 0.001 0.000 0.332 357 H C -0.342 174.976 175.328 -0.017 0.000 1.029 357 H CA 0.701 56.749 56.048 -0.000 0.000 1.376 357 H CB 0.449 30.198 29.762 -0.022 0.000 1.329 357 H HN 0.564 nan 8.280 nan 0.000 0.598 358 Q N 3.364 122.814 119.800 -0.583 0.000 2.275 358 Q HA 0.185 4.525 4.340 0.001 0.000 0.258 358 Q C 0.282 175.953 176.000 -0.548 0.000 0.960 358 Q CA -0.132 55.425 55.803 -0.409 0.000 0.801 358 Q CB 1.264 29.901 28.738 -0.168 0.000 1.302 358 Q HN 0.871 nan 8.270 nan 0.000 0.433 359 S N 2.311 117.788 115.700 -0.372 0.000 2.402 359 S HA -0.132 4.339 4.470 0.001 0.000 0.229 359 S C 0.869 175.384 174.600 -0.142 0.000 1.021 359 S CA 1.568 59.629 58.200 -0.232 0.000 0.974 359 S CB -0.007 63.173 63.200 -0.033 0.000 0.800 359 S HN 0.820 nan 8.310 nan 0.000 0.484 360 D N 0.128 120.476 120.400 -0.086 0.000 2.342 360 D HA 0.069 4.710 4.640 0.001 0.000 0.221 360 D C 0.132 176.488 176.300 0.093 0.000 1.101 360 D CA -0.172 53.828 54.000 -0.000 0.000 0.837 360 D CB -0.287 40.520 40.800 0.013 0.000 0.938 360 D HN 0.263 nan 8.370 nan 0.000 0.508 361 Q N 1.803 121.583 119.800 -0.034 0.000 2.340 361 Q HA 0.293 4.634 4.340 0.001 0.000 0.249 361 Q C -2.099 173.784 176.000 -0.195 0.000 0.957 361 Q CA -1.223 54.516 55.803 -0.107 0.000 0.882 361 Q CB 1.336 29.988 28.738 -0.143 0.000 1.235 361 Q HN 0.256 nan 8.270 nan 0.000 0.439 362 P HA 0.299 nan 4.420 nan 0.000 0.283 362 P C -1.114 176.143 177.300 -0.072 0.000 1.271 362 P CA -0.511 62.476 63.100 -0.190 0.000 0.841 362 P CB 1.036 32.602 31.700 -0.224 0.000 1.122 363 H N -0.160 118.871 119.070 -0.065 0.000 2.581 363 H HA 0.165 4.721 4.556 0.000 0.000 0.308 363 H C 1.254 176.560 175.328 -0.038 0.000 1.040 363 H CA -0.387 55.633 56.048 -0.047 0.000 1.231 363 H CB 0.991 30.736 29.762 -0.027 0.000 1.396 363 H HN 0.383 nan 8.280 nan 0.000 0.467 364 S N 2.396 118.143 115.700 0.078 0.000 2.489 364 S HA -0.027 4.444 4.470 0.001 0.000 0.228 364 S C 1.970 176.600 174.600 0.051 0.000 0.995 364 S CA 0.306 58.530 58.200 0.039 0.000 0.934 364 S CB 0.017 63.227 63.200 0.018 0.000 0.771 364 S HN 0.932 nan 8.310 nan 0.000 0.522 365 G N 1.105 109.931 108.800 0.043 0.000 2.269 365 G HA2 0.013 3.973 3.960 0.001 0.000 0.277 365 G HA3 0.013 3.973 3.960 0.001 0.000 0.277 365 G C 1.113 176.048 174.900 0.058 0.000 1.008 365 G CA 0.603 45.718 45.100 0.026 0.000 0.774 365 G HN 1.865 nan 8.290 nan 0.000 0.511 366 G N -3.257 105.600 108.800 0.094 0.000 2.175 366 G HA2 -0.044 3.917 3.960 0.001 0.000 0.244 366 G HA3 -0.044 3.917 3.960 0.001 0.000 0.244 366 G C 0.419 175.395 174.900 0.126 0.000 0.982 366 G CA 0.413 45.611 45.100 0.162 0.000 0.641 366 G HN 1.581 nan 8.290 nan 0.000 0.527 367 V N 0.994 120.961 119.914 0.090 0.000 2.498 367 V HA 0.752 4.872 4.120 0.001 0.000 0.279 367 V C 0.940 177.061 176.094 0.045 0.000 1.048 367 V CA 1.052 63.402 62.300 0.084 0.000 0.967 367 V CB 0.925 32.787 31.823 0.065 0.000 0.988 367 V HN 1.676 nan 8.190 nan 0.000 0.473 368 G N 4.200 113.025 108.800 0.042 0.000 2.341 368 G HA2 0.207 4.167 3.960 0.001 0.000 0.293 368 G HA3 0.207 4.167 3.960 0.001 0.000 0.293 368 G C -0.927 173.951 174.900 -0.035 0.000 1.298 368 G CA -1.016 44.076 45.100 -0.013 0.000 0.868 368 G HN 0.584 nan 8.290 nan 0.000 0.540 369 R N 0.818 121.275 120.500 -0.072 0.000 3.710 369 R HA 0.221 4.562 4.340 0.001 0.000 0.201 369 R C 0.352 176.566 176.300 -0.142 0.000 1.641 369 R CA -0.247 55.808 56.100 -0.075 0.000 1.390 369 R CB -0.544 29.710 30.300 -0.077 0.000 1.341 369 R HN 0.377 nan 8.270 nan 0.000 0.728 370 N N 1.122 119.628 118.700 -0.323 0.000 2.299 370 N HA -0.010 4.730 4.740 0.001 0.000 0.187 370 N C -0.935 174.274 175.510 -0.502 0.000 1.099 370 N CA 0.476 53.200 53.050 -0.544 0.000 0.867 370 N CB 0.421 38.383 38.487 -0.876 0.000 0.974 370 N HN 0.311 nan 8.380 nan 0.000 0.477 371 Y N -0.237 120.151 120.300 0.148 0.000 2.429 371 Y HA 0.726 5.277 4.550 0.002 0.000 0.342 371 Y C 0.924 177.079 175.900 0.425 0.000 1.004 371 Y CA -1.014 57.275 58.100 0.314 0.000 1.075 371 Y CB 2.119 40.705 38.460 0.210 0.000 1.214 371 Y HN -0.102 nan 8.280 nan 0.000 0.455 372 G N 1.271 110.562 108.800 0.818 0.000 2.550 372 G HA2 0.632 4.593 3.960 0.001 0.000 0.293 372 G HA3 0.632 4.593 3.960 0.001 0.000 0.293 372 G C -2.114 173.111 174.900 0.542 0.000 1.402 372 G CA -0.947 44.501 45.100 0.579 0.000 0.784 372 G HN 0.569 nan 8.290 nan 0.000 0.482 373 F N -1.892 118.294 119.950 0.395 0.000 2.641 373 F HA 0.722 5.248 4.527 -0.002 0.000 0.308 373 F C -1.145 174.894 175.800 0.398 0.000 1.105 373 F CA -1.866 56.272 58.000 0.230 0.000 0.964 373 F CB 1.395 40.385 39.000 -0.017 0.000 1.294 373 F HN 0.649 nan 8.300 nan 0.000 0.442 374 Y N 3.814 124.391 120.300 0.462 0.000 2.319 374 Y HA 0.558 5.109 4.550 0.002 0.000 0.328 374 Y C -0.947 175.276 175.900 0.539 0.000 1.133 374 Y CA -0.737 57.608 58.100 0.408 0.000 1.265 374 Y CB 0.530 39.195 38.460 0.343 0.000 1.218 374 Y HN 0.705 nan 8.280 nan 0.000 0.508 375 Y N 3.168 123.133 120.300 -0.558 0.000 2.764 375 Y HA 0.620 5.171 4.550 0.003 0.000 0.331 375 Y C -1.704 173.826 175.900 -0.617 0.000 1.280 375 Y CA -1.657 56.131 58.100 -0.519 0.000 1.065 375 Y CB 0.525 38.983 38.460 -0.004 0.000 1.319 375 Y HN 0.512 nan 8.280 nan 0.000 0.453 376 V N 0.191 119.882 119.914 -0.371 0.000 2.435 376 V HA 0.549 4.670 4.120 0.001 0.000 0.290 376 V C -0.692 175.363 176.094 -0.065 0.000 1.030 376 V CA -0.303 61.815 62.300 -0.302 0.000 0.881 376 V CB 1.239 32.986 31.823 -0.127 0.000 0.983 376 V HN 0.883 nan 8.190 nan 0.000 0.445 380 G N 1.916 110.710 108.800 -0.011 0.000 2.195 380 G HA2 -0.186 3.775 3.960 0.001 0.000 0.224 380 G HA3 -0.186 3.775 3.960 0.001 0.000 0.224 380 G C -0.292 174.599 174.900 -0.014 0.000 0.990 380 G CA -0.057 45.041 45.100 -0.004 0.000 0.639 380 G HN 0.530 nan 8.290 nan 0.000 0.514 381 E N 1.434 121.610 120.200 -0.041 0.000 2.104 381 E HA 0.447 4.797 4.350 0.001 0.000 0.278 381 E C 1.050 177.570 176.600 -0.134 0.000 1.127 381 E CA 0.086 56.451 56.400 -0.059 0.000 0.897 381 E CB 0.645 30.308 29.700 -0.062 0.000 1.043 381 E HN 0.423 nan 8.360 nan 0.000 0.410 382 G N 3.862 112.625 108.800 -0.061 0.000 2.313 382 G HA2 0.035 3.995 3.960 0.001 0.000 0.250 382 G HA3 0.035 3.995 3.960 0.001 0.000 0.250 382 G C -0.170 174.624 174.900 -0.177 0.000 1.281 382 G CA -0.067 44.985 45.100 -0.081 0.000 0.917 382 G HN 0.356 nan 8.290 nan 0.000 0.501 383 K N 0.506 120.605 120.400 -0.503 0.000 2.433 383 K HA 0.581 4.902 4.320 0.001 0.000 0.252 383 K C -1.364 175.081 176.600 -0.259 0.000 1.015 383 K CA -0.736 55.295 56.287 -0.427 0.000 0.860 383 K CB 2.594 34.694 32.500 -0.667 0.000 1.359 383 K HN 0.451 nan 8.250 nan 0.000 0.452 384 c N 1.619 120.211 118.600 -0.013 0.000 2.383 384 c HA 0.692 5.263 4.570 0.001 0.000 0.330 384 c C -0.704 173.442 174.090 0.093 0.000 1.168 384 c CA -0.322 56.083 56.329 0.127 0.000 1.374 384 c CB -0.250 42.355 42.510 0.158 0.000 2.014 384 c HN 0.775 nan 8.230 nan 0.000 0.439 385 A N 6.904 129.715 122.820 -0.014 0.000 2.276 385 A HA 0.751 5.071 4.320 0.001 0.000 0.300 385 A C -0.835 176.664 177.584 -0.142 0.000 1.235 385 A CA -0.236 51.691 52.037 -0.184 0.000 0.867 385 A CB 0.310 18.925 19.000 -0.642 0.000 1.137 385 A HN 0.924 nan 8.150 nan 0.000 0.527 386 L N 2.361 123.547 121.223 -0.062 0.000 2.362 386 L HA 0.693 5.033 4.340 0.001 0.000 0.275 386 L C 0.225 177.009 176.870 -0.144 0.000 0.998 386 L CA -0.332 54.485 54.840 -0.039 0.000 0.820 386 L CB 2.073 44.121 42.059 -0.019 0.000 1.270 386 L HN 0.704 nan 8.230 nan 0.000 0.415 387 S N 0.127 115.692 115.700 -0.225 0.000 2.588 387 S HA 0.366 4.836 4.470 0.001 0.000 0.275 387 S C -0.414 174.104 174.600 -0.138 0.000 1.130 387 S CA -0.640 57.330 58.200 -0.383 0.000 0.855 387 S CB 1.683 64.208 63.200 -1.124 0.000 1.116 387 S HN 0.754 nan 8.310 nan 0.000 0.472 388 D N 1.212 121.558 120.400 -0.091 0.000 2.349 388 D HA 0.069 4.710 4.640 0.001 0.000 0.214 388 D C -0.246 176.111 176.300 0.095 0.000 1.063 388 D CA 0.034 54.075 54.000 0.069 0.000 0.847 388 D CB 0.028 40.843 40.800 0.024 0.000 0.933 388 D HN 0.399 nan 8.370 nan 0.000 0.513 389 Q N 1.280 121.031 119.800 -0.082 0.000 2.323 389 Q HA 0.210 4.551 4.340 0.001 0.000 0.257 389 Q C 0.012 175.871 176.000 -0.235 0.000 1.022 389 Q CA -0.445 55.303 55.803 -0.092 0.000 0.919 389 Q CB 2.055 30.765 28.738 -0.046 0.000 1.220 389 Q HN 0.047 nan 8.270 nan 0.000 0.427 390 V N 5.915 125.661 119.914 -0.280 0.000 2.644 390 V HA -0.042 4.079 4.120 0.001 0.000 0.305 390 V C -1.912 173.964 176.094 -0.364 0.000 1.053 390 V CA -0.627 61.356 62.300 -0.528 0.000 1.186 390 V CB 0.006 31.708 31.823 -0.201 0.000 0.895 390 V HN 0.593 nan 8.190 nan 0.000 0.490 391 P HA 0.181 nan 4.420 nan 0.000 0.271 391 P C -0.277 176.950 177.300 -0.121 0.000 1.233 391 P CA -0.104 62.798 63.100 -0.329 0.000 0.764 391 P CB 0.479 31.759 31.700 -0.700 0.000 0.825 392 D N 1.465 121.848 120.400 -0.028 0.000 2.469 392 D HA 0.087 4.727 4.640 0.001 0.000 0.213 392 D C 0.141 176.480 176.300 0.065 0.000 1.135 392 D CA -0.191 53.825 54.000 0.028 0.000 0.834 392 D CB -0.528 40.297 40.800 0.041 0.000 1.009 392 D HN 0.379 nan 8.370 nan 0.000 0.507 393 c N -1.512 117.126 118.600 0.063 0.000 3.284 393 c HA 0.833 5.404 4.570 0.001 0.000 0.348 393 c C -1.678 172.434 174.090 0.037 0.000 1.448 393 c CA -1.248 55.132 56.329 0.084 0.000 1.223 393 c CB 0.572 43.198 42.510 0.193 0.000 1.588 393 c HN 0.136 nan 8.230 nan 0.000 0.451 394 L N 0.811 122.052 121.223 0.031 0.000 2.422 394 L HA 0.772 5.113 4.340 0.001 0.000 0.264 394 L C -0.908 175.980 176.870 0.029 0.000 0.984 394 L CA -0.663 54.173 54.840 -0.006 0.000 0.819 394 L CB 2.098 44.116 42.059 -0.068 0.000 1.330 394 L HN 0.646 nan 8.230 nan 0.000 0.410 395 V N 1.014 120.903 119.914 -0.042 0.000 2.357 395 V HA 0.274 4.394 4.120 0.001 0.000 0.284 395 V C 0.238 176.283 176.094 -0.082 0.000 1.018 395 V CA -0.522 61.736 62.300 -0.071 0.000 0.841 395 V CB 1.576 33.296 31.823 -0.172 0.000 0.991 395 V HN 0.818 nan 8.190 nan 0.000 0.437 396 S N 4.010 119.678 115.700 -0.054 0.000 2.563 396 S HA 0.162 4.633 4.470 0.001 0.000 0.294 396 S C -0.055 174.380 174.600 -0.274 0.000 1.279 396 S CA 0.440 58.483 58.200 -0.262 0.000 1.069 396 S CB -0.030 63.052 63.200 -0.197 0.000 0.828 396 S HN 0.894 nan 8.310 nan 0.000 0.497 397 D N 1.340 121.533 120.400 -0.345 0.000 2.333 397 D HA 0.161 4.801 4.640 0.001 0.000 0.225 397 D C 0.341 176.507 176.300 -0.223 0.000 1.345 397 D CA -0.474 53.384 54.000 -0.238 0.000 0.971 397 D CB 0.435 41.100 40.800 -0.225 0.000 1.451 397 D HN 0.255 nan 8.370 nan 0.000 0.561 398 S N 1.376 116.968 115.700 -0.179 0.000 2.469 398 S HA -0.031 4.439 4.470 0.001 0.000 0.238 398 S C 1.737 176.289 174.600 -0.079 0.000 0.998 398 S CA 0.914 59.023 58.200 -0.152 0.000 0.957 398 S CB 0.206 63.338 63.200 -0.114 0.000 0.764 398 S HN 0.577 nan 8.310 nan 0.000 0.514 399 A N 0.641 123.436 122.820 -0.042 0.000 2.238 399 A HA 0.665 4.985 4.320 0.001 0.000 0.210 399 A C 1.036 178.678 177.584 0.097 0.000 1.179 399 A CA 0.277 52.339 52.037 0.042 0.000 0.827 399 A CB -0.178 18.852 19.000 0.050 0.000 0.856 399 A HN 0.470 nan 8.150 nan 0.000 0.488 400 A N -0.553 122.272 122.820 0.008 0.000 2.264 400 A HA 0.644 4.964 4.320 0.001 0.000 0.304 400 A C -0.472 177.122 177.584 0.018 0.000 1.100 400 A CA -0.277 51.789 52.037 0.049 0.000 0.839 400 A CB 0.860 19.791 19.000 -0.115 0.000 1.121 400 A HN 0.492 nan 8.150 nan 0.000 0.496 401 V N 0.770 120.704 119.914 0.034 0.000 2.686 401 V HA 0.430 4.551 4.120 0.001 0.000 0.306 401 V C -0.165 175.639 176.094 -0.482 0.000 1.065 401 V CA -0.563 61.582 62.300 -0.259 0.000 0.894 401 V CB 1.986 33.603 31.823 -0.342 0.000 1.004 401 V HN 0.865 nan 8.190 nan 0.000 0.424 402 S N 3.660 118.999 115.700 -0.601 0.000 2.462 402 S HA 0.803 5.274 4.470 0.001 0.000 0.294 402 S C -1.202 173.072 174.600 -0.542 0.000 1.144 402 S CA -0.358 57.407 58.200 -0.725 0.000 1.088 402 S CB 0.742 62.974 63.200 -1.615 0.000 1.009 402 S HN 0.535 nan 8.310 nan 0.000 0.484 403 Y N 0.716 121.137 120.300 0.202 0.000 2.570 403 Y HA 0.634 5.184 4.550 0.001 0.000 0.345 403 Y C 0.769 177.025 175.900 0.594 0.000 1.014 403 Y CA -0.980 57.369 58.100 0.414 0.000 1.063 403 Y CB 1.789 40.525 38.460 0.459 0.000 1.272 403 Y HN 0.667 nan 8.280 nan 0.000 0.477 404 T N -2.434 112.540 114.554 0.699 0.000 2.916 404 T HA 0.658 5.009 4.350 0.001 0.000 0.292 404 T C 0.864 175.743 174.700 0.299 0.000 1.055 404 T CA -0.323 62.060 62.100 0.471 0.000 1.009 404 T CB 1.693 70.836 68.868 0.458 0.000 1.118 404 T HN 0.754 nan 8.240 nan 0.000 0.497 405 A N 1.028 123.930 122.820 0.137 0.000 1.997 405 A HA 0.103 4.423 4.320 0.001 0.000 0.221 405 A C 2.441 180.139 177.584 0.190 0.000 1.172 405 A CA 2.278 54.406 52.037 0.151 0.000 0.645 405 A CB -1.416 17.625 19.000 0.069 0.000 0.813 405 A HN 1.335 nan 8.150 nan 0.000 0.454 406 A N -0.812 122.116 122.820 0.180 0.000 1.935 406 A HA 0.437 4.757 4.320 0.001 0.000 0.214 406 A C 1.610 179.431 177.584 0.395 0.000 1.178 406 A CA 1.141 53.304 52.037 0.211 0.000 0.640 406 A CB -0.894 18.193 19.000 0.145 0.000 0.825 406 A HN 0.764 nan 8.150 nan 0.000 0.447 407 G N -1.080 107.961 108.800 0.402 0.000 2.543 407 G HA2 0.419 4.380 3.960 0.001 0.000 0.290 407 G HA3 0.419 4.380 3.960 0.001 0.000 0.290 407 G C 0.029 175.241 174.900 0.520 0.000 1.310 407 G CA 0.260 45.578 45.100 0.363 0.000 1.025 407 G HN 0.229 nan 8.290 nan 0.000 0.502 408 S N -1.497 114.251 115.700 0.080 0.000 2.603 408 S HA 0.135 4.605 4.470 0.001 0.000 0.268 408 S C 1.399 175.763 174.600 -0.393 0.000 1.317 408 S CA -0.702 57.484 58.200 -0.022 0.000 1.012 408 S CB 1.005 63.936 63.200 -0.447 0.000 0.926 408 S HN 0.511 nan 8.310 nan 0.000 0.539 409 L N 4.065 124.530 121.223 -1.262 0.000 2.109 409 L HA 0.185 4.525 4.340 0.001 0.000 0.207 409 L C 1.311 177.880 176.870 -0.501 0.000 1.086 409 L CA 1.423 55.362 54.840 -1.502 0.000 0.760 409 L CB -0.773 40.222 42.059 -1.774 0.000 0.910 409 L HN 0.609 nan 8.230 nan 0.000 0.437 410 S N -0.412 115.057 115.700 -0.385 0.000 2.572 410 S HA 0.009 4.480 4.470 0.001 0.000 0.279 410 S C 1.150 175.670 174.600 -0.133 0.000 1.341 410 S CA 0.169 58.259 58.200 -0.183 0.000 1.043 410 S CB 0.507 63.634 63.200 -0.122 0.000 0.887 410 S HN 0.593 nan 8.310 nan 0.000 0.516 411 E N 2.041 122.196 120.200 -0.075 0.000 2.460 411 E HA 0.225 4.576 4.350 0.001 0.000 0.200 411 E C -0.083 176.490 176.600 -0.045 0.000 1.011 411 E CA -0.141 56.233 56.400 -0.044 0.000 0.912 411 E CB 0.175 29.865 29.700 -0.016 0.000 0.953 411 E HN 0.436 nan 8.360 nan 0.000 0.494 412 E N 1.818 121.983 120.200 -0.058 0.000 2.216 412 E HA 0.174 4.525 4.350 0.001 0.000 0.279 412 E C -0.766 175.787 176.600 -0.078 0.000 0.997 412 E CA -0.455 55.918 56.400 -0.044 0.000 0.817 412 E CB 1.834 31.520 29.700 -0.024 0.000 1.096 412 E HN -0.005 nan 8.360 nan 0.000 0.393 413 T N 5.936 120.452 114.554 -0.063 0.000 2.793 413 T HA 0.126 4.477 4.350 0.001 0.000 0.289 413 T C -1.953 172.694 174.700 -0.087 0.000 0.956 413 T CA -0.796 61.255 62.100 -0.081 0.000 1.177 413 T CB 0.150 68.994 68.868 -0.041 0.000 0.897 413 T HN 0.228 nan 8.240 nan 0.000 0.533 414 P HA 0.178 nan 4.420 nan 0.000 0.276 414 P C 0.991 178.162 177.300 -0.215 0.000 1.244 414 P CA -0.711 62.266 63.100 -0.205 0.000 0.801 414 P CB 0.753 32.193 31.700 -0.432 0.000 1.006 415 N N 1.710 120.370 118.700 -0.066 0.000 2.149 415 N HA -0.197 4.544 4.740 0.001 0.000 0.188 415 N C 1.343 176.920 175.510 0.110 0.000 1.019 415 N CA 1.524 54.610 53.050 0.060 0.000 0.857 415 N CB -0.915 37.667 38.487 0.158 0.000 0.997 415 N HN 0.506 nan 8.380 nan 0.000 0.426 416 F N 0.897 120.987 119.950 0.234 0.000 2.802 416 F HA 0.317 4.845 4.527 0.001 0.000 0.300 416 F C 1.719 177.687 175.800 0.279 0.000 1.168 416 F CA -0.461 57.689 58.000 0.250 0.000 1.433 416 F CB -0.415 38.789 39.000 0.339 0.000 1.115 416 F HN 0.060 nan 8.300 nan 0.000 0.582 417 I N -1.183 119.443 120.570 0.092 0.000 3.936 417 I HA 0.426 4.597 4.170 0.001 0.000 0.330 417 I C -0.395 175.772 176.117 0.083 0.000 1.509 417 I CA -0.250 61.195 61.300 0.242 0.000 1.126 417 I CB 0.000 38.265 38.000 0.442 0.000 1.115 417 I HN -0.084 nan 8.210 nan 0.000 0.424 418 I N 2.879 123.484 120.570 0.058 0.000 2.377 418 I HA 0.466 4.637 4.170 0.001 0.000 0.293 418 I C -2.216 173.924 176.117 0.038 0.000 0.987 418 I CA -2.126 59.190 61.300 0.026 0.000 1.185 418 I CB 1.199 39.211 38.000 0.019 0.000 1.341 418 I HN -0.140 nan 8.210 nan 0.000 0.455 419 P HA -0.028 nan 4.420 nan 0.000 0.263 419 P C -0.533 176.785 177.300 0.030 0.000 1.175 419 P CA 0.357 63.467 63.100 0.015 0.000 0.761 419 P CB 0.482 32.179 31.700 -0.005 0.000 0.794 442 D N 0.804 121.269 120.400 0.109 0.000 2.398 442 D HA 0.243 4.883 4.640 0.001 0.000 0.250 442 D C 0.198 176.673 176.300 0.293 0.000 1.287 442 D CA 0.376 54.484 54.000 0.180 0.000 0.992 442 D CB 0.448 41.423 40.800 0.290 0.000 1.071 442 D HN 0.104 nan 8.370 nan 0.000 0.514 443 S N 2.686 118.498 115.700 0.187 0.000 2.475 443 S HA 0.433 4.904 4.470 0.001 0.000 0.281 443 S C -0.370 174.388 174.600 0.263 0.000 1.198 443 S CA -0.701 57.644 58.200 0.242 0.000 1.063 443 S CB 0.133 63.408 63.200 0.125 0.000 0.972 443 S HN 0.235 nan 8.310 nan 0.000 0.486 444 F N 2.400 122.374 119.950 0.041 0.000 2.408 444 F HA 0.671 5.198 4.527 -0.001 0.000 0.325 444 F C 1.292 177.130 175.800 0.063 0.000 1.082 444 F CA -0.627 57.400 58.000 0.045 0.000 1.032 444 F CB 1.458 40.474 39.000 0.028 0.000 1.259 444 F HN 0.699 nan 8.300 nan 0.000 0.503 445 G N -0.321 108.607 108.800 0.213 0.000 2.498 445 G HA2 0.556 4.517 3.960 0.001 0.000 0.312 445 G HA3 0.556 4.517 3.960 0.001 0.000 0.312 445 G C -1.411 173.560 174.900 0.118 0.000 1.230 445 G CA -1.046 44.150 45.100 0.160 0.000 0.968 445 G HN 0.853 nan 8.290 nan 0.000 0.481 446 A N 0.207 123.087 122.820 0.099 0.000 2.540 446 A HA 0.321 4.641 4.320 0.001 0.000 0.264 446 A C 1.089 178.692 177.584 0.031 0.000 1.080 446 A CA -0.025 52.051 52.037 0.064 0.000 0.776 446 A CB -0.971 18.066 19.000 0.061 0.000 1.011 446 A HN 1.328 nan 8.150 nan 0.000 0.514 447 c N 3.555 122.174 118.600 0.033 0.000 2.494 447 c HA 0.187 4.757 4.570 0.001 0.000 0.399 447 c C 0.581 174.665 174.090 -0.009 0.000 1.388 447 c CA 0.768 57.105 56.329 0.013 0.000 1.657 447 c CB -0.835 41.688 42.510 0.021 0.000 2.585 447 c HN 0.981 nan 8.230 nan 0.000 0.601 452 C N 1.003 120.292 119.300 -0.018 0.000 4.067 452 C HA -0.033 4.427 4.460 0.001 0.000 0.305 452 C C 0.042 175.023 174.990 -0.014 0.000 1.305 452 C CA 1.484 60.495 59.018 -0.012 0.000 2.111 452 C CB -2.176 25.561 27.740 -0.005 0.000 1.339 452 C HN 0.561 nan 8.230 nan 0.000 0.668 453 K N 0.127 120.513 120.400 -0.023 0.000 2.556 453 K HA 0.764 5.085 4.320 0.001 0.000 0.274 453 K C -0.472 176.105 176.600 -0.039 0.000 0.966 453 K CA -0.721 55.547 56.287 -0.030 0.000 0.865 453 K CB 2.105 34.577 32.500 -0.046 0.000 1.444 453 K HN 0.655 nan 8.250 nan 0.000 0.433 454 R N -0.436 120.041 120.500 -0.038 0.000 2.739 454 R HA 0.425 4.766 4.340 0.001 0.000 0.271 454 R C -0.769 175.487 176.300 -0.074 0.000 1.010 454 R CA -1.056 55.021 56.100 -0.038 0.000 0.897 454 R CB 0.960 31.277 30.300 0.028 0.000 1.236 454 R HN 0.343 nan 8.270 nan 0.000 0.466 455 Q N 1.667 121.425 119.800 -0.070 0.000 2.454 455 Q HA 0.236 4.577 4.340 0.001 0.000 0.247 455 Q C -0.970 174.920 176.000 -0.183 0.000 1.028 455 Q CA 0.397 56.158 55.803 -0.071 0.000 0.910 455 Q CB 0.849 29.626 28.738 0.066 0.000 1.276 455 Q HN 0.593 nan 8.270 nan 0.000 0.489 456 K N 1.430 121.697 120.400 -0.222 0.000 2.588 456 K HA 0.384 4.705 4.320 0.001 0.000 0.250 456 K C -1.702 174.781 176.600 -0.196 0.000 0.972 456 K CA -0.362 55.680 56.287 -0.409 0.000 0.821 456 K CB 1.424 33.556 32.500 -0.614 0.000 1.249 456 K HN 0.680 nan 8.250 nan 0.000 0.442 457 T N 2.451 116.924 114.554 -0.135 0.000 3.064 457 T HA 0.265 4.615 4.350 0.001 0.000 0.367 457 T C -0.399 174.285 174.700 -0.026 0.000 1.202 457 T CA -0.604 61.471 62.100 -0.042 0.000 1.133 457 T CB 0.763 69.632 68.868 0.002 0.000 1.074 457 T HN 0.625 nan 8.240 nan 0.000 0.519 458 S N 0.624 116.307 115.700 -0.028 0.000 2.894 458 S HA 0.824 5.294 4.470 0.001 0.000 0.298 458 S C -0.526 174.073 174.600 -0.002 0.000 1.054 458 S CA -0.953 57.243 58.200 -0.007 0.000 0.903 458 S CB 1.534 64.730 63.200 -0.008 0.000 1.356 458 S HN 0.650 nan 8.310 nan 0.000 0.626 459 C N 0.998 120.298 119.300 0.000 0.000 2.705 459 C HA 0.662 5.123 4.460 0.001 0.000 0.369 459 C C -1.457 173.531 174.990 -0.003 0.000 1.069 459 C CA -0.276 58.742 59.018 0.000 0.000 1.260 459 C CB 0.243 27.983 27.740 0.000 0.000 1.764 459 C HN 0.672 nan 8.230 nan 0.000 0.469 460 V N 7.031 126.940 119.914 -0.008 0.000 2.276 460 V HA 0.745 4.866 4.120 0.001 0.000 0.268 460 V C 0.974 177.059 176.094 -0.014 0.000 1.032 460 V CA 1.023 63.315 62.300 -0.014 0.000 0.810 460 V CB 0.388 32.197 31.823 -0.025 0.000 1.060 460 V HN 1.619 nan 8.190 nan 0.000 0.446 464 I N 3.308 123.924 120.570 0.076 0.000 2.410 464 I HA 0.459 4.630 4.170 0.001 0.000 0.286 464 I C -0.984 175.152 176.117 0.032 0.000 1.009 464 I CA -0.295 61.031 61.300 0.042 0.000 1.111 464 I CB 1.448 39.436 38.000 -0.021 0.000 1.262 464 I HN 0.340 nan 8.210 nan 0.000 0.443 465 Q N 5.117 124.950 119.800 0.055 0.000 2.331 465 Q HA 0.701 5.041 4.340 0.001 0.000 0.267 465 Q C -0.536 175.453 176.000 -0.018 0.000 1.006 465 Q CA -0.645 55.177 55.803 0.031 0.000 0.818 465 Q CB 2.896 31.680 28.738 0.076 0.000 1.276 465 Q HN 0.782 nan 8.270 nan 0.000 0.450 466 S N 0.030 115.697 115.700 -0.055 0.000 2.688 466 S HA 0.691 5.162 4.470 0.001 0.000 0.275 466 S C -0.628 173.914 174.600 -0.098 0.000 1.175 466 S CA -0.878 57.272 58.200 -0.083 0.000 0.818 466 S CB 1.734 64.877 63.200 -0.095 0.000 1.157 466 S HN 0.551 nan 8.310 nan 0.000 0.482 467 T N -0.715 113.780 114.554 -0.099 0.000 2.809 467 T HA 0.756 5.107 4.350 0.001 0.000 0.284 467 T C -0.197 174.453 174.700 -0.082 0.000 0.992 467 T CA -0.477 61.564 62.100 -0.099 0.000 0.957 467 T CB 1.086 69.895 68.868 -0.098 0.000 0.942 467 T HN 0.598 nan 8.240 nan 0.000 0.439 471 c N 0.000 118.615 118.600 0.025 0.000 2.653 471 c HA 0.000 4.570 4.570 0.001 0.000 0.325 471 c CA 0.000 56.355 56.329 0.043 0.000 1.963 471 c CB 0.000 42.531 42.510 0.035 0.000 2.134 471 c HN 0.000 nan 8.230 nan 0.000 0.568