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 2hu4_1_G DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI 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 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.035 176.094 -0.098 0.000 1.182 83 V CA 0.000 62.258 62.300 -0.070 0.000 1.235 83 V CB 0.000 31.797 31.823 -0.043 0.000 1.184 84 K N 2.098 122.467 120.400 -0.050 0.000 2.414 84 K HA 0.394 4.715 4.320 0.000 0.000 0.272 84 K C -0.427 176.159 176.600 -0.024 0.000 0.993 84 K CA -0.196 56.071 56.287 -0.034 0.000 0.964 84 K CB 0.195 32.692 32.500 -0.004 0.000 0.925 84 K HN 0.436 nan 8.250 nan 0.000 0.487 85 L N 2.932 124.151 121.223 -0.005 0.000 2.515 85 L HA 0.135 4.475 4.340 0.000 0.000 0.281 85 L C -0.124 176.767 176.870 0.034 0.000 1.131 85 L CA 0.373 55.224 54.840 0.018 0.000 0.905 85 L CB -0.568 41.519 42.059 0.047 0.000 1.246 85 L HN 0.722 nan 8.230 nan 0.000 0.463 86 A N 3.370 126.205 122.820 0.025 0.000 2.477 86 A HA 0.513 4.833 4.320 0.000 0.000 0.246 86 A C 1.055 178.660 177.584 0.034 0.000 1.078 86 A CA 0.297 52.351 52.037 0.029 0.000 0.770 86 A CB 0.167 19.178 19.000 0.018 0.000 1.011 86 A HN 0.855 nan 8.150 nan 0.000 0.494 87 G N 0.860 109.683 108.800 0.038 0.000 3.899 87 G HA2 0.117 4.077 3.960 0.000 0.000 0.293 87 G HA3 0.117 4.077 3.960 0.000 0.000 0.293 87 G C 0.554 175.461 174.900 0.010 0.000 1.054 87 G CA 0.277 45.396 45.100 0.033 0.000 0.846 87 G HN 0.958 nan 8.290 nan 0.000 0.525 88 N N -0.848 117.857 118.700 0.007 0.000 2.494 88 N HA 0.001 4.741 4.740 0.000 0.000 0.182 88 N C 1.208 176.711 175.510 -0.011 0.000 1.076 88 N CA 0.097 53.145 53.050 -0.004 0.000 0.908 88 N CB 0.193 38.680 38.487 0.001 0.000 0.967 88 N HN 0.141 nan 8.380 nan 0.000 0.449 89 S N -0.163 115.532 115.700 -0.008 0.000 2.614 89 S HA 0.255 4.725 4.470 0.000 0.000 0.265 89 S C -0.097 174.488 174.600 -0.025 0.000 1.303 89 S CA -0.660 57.531 58.200 -0.015 0.000 1.000 89 S CB 1.031 64.225 63.200 -0.010 0.000 0.935 89 S HN 0.276 nan 8.310 nan 0.000 0.551 90 S N 1.394 117.073 115.700 -0.035 0.000 2.681 90 S HA 0.514 4.984 4.470 0.000 0.000 0.299 90 S C -0.497 174.060 174.600 -0.073 0.000 1.113 90 S CA -0.760 57.407 58.200 -0.055 0.000 1.013 90 S CB 0.737 63.905 63.200 -0.054 0.000 1.076 90 S HN 0.659 nan 8.310 nan 0.000 0.534 91 L N 1.438 122.582 121.223 -0.132 0.000 2.525 91 L HA 0.090 4.430 4.340 0.000 0.000 0.278 91 L C -0.016 176.820 176.870 -0.057 0.000 1.218 91 L CA -0.428 54.304 54.840 -0.179 0.000 0.878 91 L CB -0.249 41.537 42.059 -0.455 0.000 1.127 91 L HN 0.638 nan 8.230 nan 0.000 0.492 92 c N 4.408 122.976 118.600 -0.055 0.000 2.653 92 c HA 0.189 4.759 4.570 0.000 0.000 0.421 92 c C -1.482 172.622 174.090 0.023 0.000 1.334 92 c CA -1.154 55.153 56.329 -0.036 0.000 1.885 92 c CB -0.533 41.915 42.510 -0.103 0.000 2.645 92 c HN 0.531 nan 8.230 nan 0.000 0.601 93 P HA 0.327 nan 4.420 nan 0.000 0.268 93 P C -0.553 176.600 177.300 -0.245 0.000 1.205 93 P CA 0.513 63.558 63.100 -0.091 0.000 0.771 93 P CB 0.515 32.167 31.700 -0.080 0.000 0.858 94 I N -0.878 119.439 120.570 -0.423 0.000 3.174 94 I HA 0.485 4.655 4.170 0.000 0.000 0.313 94 I C 0.082 175.931 176.117 -0.446 0.000 1.155 94 I CA -1.038 59.970 61.300 -0.487 0.000 0.977 94 I CB 2.273 39.820 38.000 -0.755 0.000 1.248 94 I HN 0.041 nan 8.210 nan 0.000 0.453 95 N N 0.620 119.077 118.700 -0.405 0.000 2.419 95 N HA 0.341 5.081 4.740 0.000 0.000 0.216 95 N C 0.306 175.708 175.510 -0.180 0.000 1.118 95 N CA 0.565 53.472 53.050 -0.237 0.000 0.850 95 N CB 1.988 40.376 38.487 -0.165 0.000 1.292 95 N HN 0.917 nan 8.380 nan 0.000 0.467 96 G N -0.432 108.090 108.800 -0.463 0.000 2.664 96 G HA2 0.513 4.473 3.960 0.000 0.000 0.303 96 G HA3 0.513 4.473 3.960 0.000 0.000 0.303 96 G C -2.136 172.238 174.900 -0.877 0.000 1.243 96 G CA -0.657 44.160 45.100 -0.471 0.000 0.826 96 G HN 0.065 nan 8.290 nan 0.000 0.498 97 W N -0.087 121.179 121.300 -0.057 0.000 2.883 97 W HA 0.732 5.392 4.660 0.000 0.000 0.335 97 W C 0.013 176.629 176.519 0.161 0.000 1.083 97 W CA -0.649 56.709 57.345 0.022 0.000 1.233 97 W CB 2.472 31.979 29.460 0.079 0.000 1.412 97 W HN 0.738 nan 8.180 nan 0.000 0.490 98 A N 2.105 125.146 122.820 0.370 0.000 2.330 98 A HA 0.747 5.067 4.320 0.000 0.000 0.327 98 A C -0.466 177.290 177.584 0.288 0.000 1.155 98 A CA -0.854 51.367 52.037 0.307 0.000 0.803 98 A CB 0.572 19.663 19.000 0.151 0.000 1.208 98 A HN 0.593 nan 8.150 nan 0.000 0.477 99 V N 1.884 121.860 119.914 0.103 0.000 2.584 99 V HA -0.071 4.049 4.120 0.000 0.000 0.303 99 V C 0.720 176.653 176.094 -0.269 0.000 1.035 99 V CA 0.832 62.840 62.300 -0.487 0.000 1.172 99 V CB -0.816 30.659 31.823 -0.579 0.000 0.896 99 V HN 0.973 nan 8.190 nan 0.000 0.486 100 Y N 3.169 123.139 120.300 -0.550 0.000 2.594 100 Y HA 0.306 4.856 4.550 0.000 0.000 0.283 100 Y C 1.284 177.030 175.900 -0.258 0.000 1.140 100 Y CA 0.737 58.674 58.100 -0.273 0.000 1.261 100 Y CB 0.790 39.165 38.460 -0.141 0.000 1.358 100 Y HN 0.867 nan 8.280 nan 0.000 0.513 101 S N -0.238 115.280 115.700 -0.303 0.000 2.615 101 S HA 0.557 5.027 4.470 0.000 0.000 0.269 101 S C -1.483 172.961 174.600 -0.260 0.000 1.161 101 S CA -1.002 57.032 58.200 -0.276 0.000 0.817 101 S CB 2.794 65.878 63.200 -0.194 0.000 1.131 101 S HN 0.143 nan 8.310 nan 0.000 0.467 102 K N 0.380 120.683 120.400 -0.162 0.000 2.575 102 K HA 0.319 4.640 4.320 0.000 0.000 0.255 102 K C -1.185 175.382 176.600 -0.055 0.000 0.953 102 K CA -0.332 55.903 56.287 -0.087 0.000 0.840 102 K CB 1.349 33.822 32.500 -0.045 0.000 1.303 102 K HN 0.768 nan 8.250 nan 0.000 0.438 103 D N 2.452 122.829 120.400 -0.038 0.000 2.355 103 D HA 0.002 4.642 4.640 0.000 0.000 0.206 103 D C -0.025 176.263 176.300 -0.019 0.000 1.010 103 D CA 0.280 54.254 54.000 -0.044 0.000 0.875 103 D CB -0.160 40.598 40.800 -0.070 0.000 0.966 103 D HN 0.803 nan 8.370 nan 0.000 0.512 104 N N -0.576 118.131 118.700 0.011 0.000 2.713 104 N HA -0.292 4.449 4.740 0.000 0.000 0.251 104 N C 0.908 176.432 175.510 0.022 0.000 1.117 104 N CA 0.660 53.731 53.050 0.035 0.000 0.770 104 N CB -1.176 37.332 38.487 0.036 0.000 1.137 104 N HN 0.354 nan 8.380 nan 0.000 0.566 105 S N -0.060 115.634 115.700 -0.010 0.000 2.407 105 S HA -0.193 4.277 4.470 0.000 0.000 0.235 105 S C 1.484 176.083 174.600 -0.003 0.000 1.036 105 S CA 1.352 59.529 58.200 -0.038 0.000 1.013 105 S CB -0.222 62.919 63.200 -0.097 0.000 0.820 105 S HN 0.495 nan 8.310 nan 0.000 0.476 106 I N 0.740 121.340 120.570 0.050 0.000 2.480 106 I HA -0.001 4.169 4.170 0.000 0.000 0.251 106 I C 3.043 179.302 176.117 0.236 0.000 1.124 106 I CA 0.723 62.092 61.300 0.115 0.000 1.444 106 I CB -0.279 37.802 38.000 0.135 0.000 1.098 106 I HN 0.224 nan 8.210 nan 0.000 0.428 107 R N 0.840 121.447 120.500 0.178 0.000 2.092 107 R HA -0.061 4.279 4.340 0.000 0.000 0.231 107 R C 2.301 178.645 176.300 0.075 0.000 1.119 107 R CA 1.322 57.520 56.100 0.164 0.000 0.970 107 R CB -0.158 30.210 30.300 0.112 0.000 0.864 107 R HN 0.318 nan 8.270 nan 0.000 0.440 108 I N -0.463 120.131 120.570 0.040 0.000 2.233 108 I HA -0.123 4.047 4.170 0.000 0.000 0.243 108 I C 2.387 178.486 176.117 -0.031 0.000 1.093 108 I CA 1.277 62.572 61.300 -0.008 0.000 1.380 108 I CB -0.538 37.450 38.000 -0.020 0.000 1.067 108 I HN 0.301 nan 8.210 nan 0.000 0.413 109 G N -0.298 108.494 108.800 -0.013 0.000 2.527 109 G HA2 -0.280 3.680 3.960 0.000 0.000 0.219 109 G HA3 -0.280 3.680 3.960 0.000 0.000 0.219 109 G C 1.702 176.571 174.900 -0.052 0.000 1.117 109 G CA 1.026 46.101 45.100 -0.041 0.000 0.759 109 G HN 0.380 nan 8.290 nan 0.000 0.556 110 S N -0.418 115.221 115.700 -0.101 0.000 2.400 110 S HA -0.106 4.364 4.470 0.000 0.000 0.232 110 S C 2.075 176.493 174.600 -0.304 0.000 1.025 110 S CA 2.138 60.052 58.200 -0.476 0.000 0.993 110 S CB -0.141 62.648 63.200 -0.685 0.000 0.808 110 S HN 0.607 nan 8.310 nan 0.000 0.478 111 K N -0.848 119.444 120.400 -0.179 0.000 2.412 111 K HA 0.253 4.573 4.320 0.000 0.000 0.201 111 K C 1.080 177.625 176.600 -0.091 0.000 1.275 111 K CA 0.501 56.711 56.287 -0.128 0.000 0.910 111 K CB -0.179 32.257 32.500 -0.106 0.000 1.346 111 K HN 0.293 nan 8.250 nan 0.000 0.490 112 G N 1.233 109.986 108.800 -0.079 0.000 2.636 112 G HA2 0.024 3.984 3.960 0.000 0.000 0.246 112 G HA3 0.024 3.984 3.960 0.000 0.000 0.246 112 G C -0.736 174.106 174.900 -0.097 0.000 1.216 112 G CA -0.290 44.773 45.100 -0.063 0.000 0.854 112 G HN 0.307 nan 8.290 nan 0.000 0.572 113 D N 0.613 120.953 120.400 -0.100 0.000 2.563 113 D HA 0.245 4.885 4.640 0.000 0.000 0.222 113 D C 0.061 176.134 176.300 -0.378 0.000 1.145 113 D CA 0.106 53.969 54.000 -0.229 0.000 1.001 113 D CB 0.871 41.532 40.800 -0.232 0.000 1.049 113 D HN -0.008 nan 8.370 nan 0.000 0.515 114 V N 1.864 121.599 119.914 -0.299 0.000 2.472 114 V HA 0.302 4.422 4.120 0.000 0.000 0.290 114 V C 0.538 176.453 176.094 -0.299 0.000 1.037 114 V CA -0.907 61.213 62.300 -0.300 0.000 0.908 114 V CB 1.005 32.720 31.823 -0.180 0.000 0.985 114 V HN 0.231 nan 8.190 nan 0.000 0.454 115 F N 2.842 122.647 119.950 -0.242 0.000 2.563 115 F HA 0.185 4.712 4.527 0.000 0.000 0.363 115 F C 0.624 176.295 175.800 -0.215 0.000 1.123 115 F CA 0.305 58.177 58.000 -0.214 0.000 1.307 115 F CB 1.018 39.882 39.000 -0.226 0.000 1.115 115 F HN 0.357 nan 8.300 nan 0.000 0.592 116 V N 6.801 126.766 119.914 0.084 0.000 2.498 116 V HA 0.582 4.702 4.120 0.000 0.000 0.279 116 V C -0.278 175.835 176.094 0.030 0.000 1.048 116 V CA -0.271 62.029 62.300 -0.001 0.000 0.967 116 V CB 0.450 32.271 31.823 -0.002 0.000 0.988 116 V HN 0.648 nan 8.190 nan 0.000 0.473 117 I N 4.472 125.034 120.570 -0.012 0.000 3.354 117 I HA 0.863 5.033 4.170 0.000 0.000 0.316 117 I C -0.783 175.340 176.117 0.010 0.000 1.182 117 I CA -1.203 60.090 61.300 -0.012 0.000 0.942 117 I CB 2.369 40.292 38.000 -0.128 0.000 1.299 117 I HN 0.515 nan 8.210 nan 0.000 0.473 118 R N 0.703 121.218 120.500 0.024 0.000 2.733 118 R HA 0.329 4.669 4.340 0.000 0.000 0.272 118 R C -1.400 174.913 176.300 0.021 0.000 1.029 118 R CA -0.892 55.206 56.100 -0.003 0.000 0.888 118 R CB 1.336 31.628 30.300 -0.013 0.000 1.251 118 R HN 0.851 nan 8.270 nan 0.000 0.464 119 E N -0.057 120.129 120.200 -0.023 0.000 2.230 119 E HA -0.163 4.187 4.350 0.000 0.000 0.206 119 E C -2.389 174.274 176.600 0.105 0.000 1.309 119 E CA 0.626 57.078 56.400 0.087 0.000 0.697 119 E CB -1.227 28.571 29.700 0.163 0.000 1.146 119 E HN 0.301 nan 8.360 nan 0.000 0.363 120 P HA 0.541 nan 4.420 nan 0.000 0.281 120 P C -0.369 176.576 177.300 -0.591 0.000 1.264 120 P CA -0.512 62.465 63.100 -0.206 0.000 0.824 120 P CB 0.770 32.348 31.700 -0.203 0.000 1.092 121 F N -1.612 117.915 119.950 -0.705 0.000 2.725 121 F HA 0.582 5.109 4.527 0.000 0.000 0.309 121 F C -1.735 173.764 175.800 -0.502 0.000 1.132 121 F CA -1.248 56.090 58.000 -1.103 0.000 0.957 121 F CB 0.380 39.085 39.000 -0.492 0.000 1.286 121 F HN 0.062 nan 8.300 nan 0.000 0.440 122 I N 1.794 122.209 120.570 -0.259 0.000 2.607 122 I HA 0.720 4.890 4.170 0.000 0.000 0.305 122 I C -0.264 175.963 176.117 0.184 0.000 0.995 122 I CA -0.922 60.251 61.300 -0.212 0.000 1.148 122 I CB 1.926 39.432 38.000 -0.824 0.000 1.323 122 I HN 0.736 nan 8.210 nan 0.000 0.461 123 S N 2.634 118.509 115.700 0.292 0.000 2.542 123 S HA 0.571 5.041 4.470 0.000 0.000 0.276 123 S C -1.381 173.600 174.600 0.635 0.000 1.148 123 S CA -0.473 58.066 58.200 0.565 0.000 0.886 123 S CB 1.177 64.816 63.200 0.731 0.000 1.109 123 S HN 0.689 nan 8.310 nan 0.000 0.458 124 c N 2.584 121.506 118.600 0.537 0.000 2.779 124 c HA 0.936 5.506 4.570 0.000 0.000 0.314 124 c C 0.885 175.048 174.090 0.122 0.000 1.231 124 c CA -0.663 55.900 56.329 0.390 0.000 1.652 124 c CB 1.215 43.907 42.510 0.303 0.000 2.198 124 c HN 0.986 nan 8.230 nan 0.000 0.483 125 S N 0.391 116.041 115.700 -0.083 0.000 2.667 125 S HA 0.361 4.832 4.470 0.000 0.000 0.292 125 S C 0.838 175.354 174.600 -0.140 0.000 1.108 125 S CA -0.141 57.758 58.200 -0.502 0.000 0.992 125 S CB 0.044 62.540 63.200 -1.174 0.000 1.269 125 S HN 0.926 nan 8.310 nan 0.000 0.528 126 H N -0.052 118.839 119.070 -0.298 0.000 2.547 126 H HA 0.385 4.941 4.556 0.000 0.000 0.266 126 H C 1.098 176.382 175.328 -0.073 0.000 0.988 126 H CA 0.335 56.316 56.048 -0.112 0.000 1.147 126 H CB -0.464 29.258 29.762 -0.066 0.000 1.365 126 H HN 0.464 nan 8.280 nan 0.000 0.589 127 L N -0.072 120.900 121.223 -0.418 0.000 2.694 127 L HA 0.242 4.582 4.340 0.000 0.000 0.228 127 L C 0.430 177.233 176.870 -0.112 0.000 1.048 127 L CA 0.158 54.819 54.840 -0.298 0.000 0.887 127 L CB 0.594 42.405 42.059 -0.414 0.000 1.265 127 L HN 0.217 nan 8.230 nan 0.000 0.492 128 E N -1.055 119.107 120.200 -0.062 0.000 2.429 128 E HA 0.446 4.796 4.350 0.000 0.000 0.276 128 E C -1.653 175.034 176.600 0.144 0.000 0.953 128 E CA -0.872 55.556 56.400 0.046 0.000 0.787 128 E CB 2.221 31.947 29.700 0.044 0.000 1.307 128 E HN -0.133 nan 8.360 nan 0.000 0.458 129 c N 0.865 119.561 118.600 0.161 0.000 2.382 129 c HA 0.684 5.254 4.570 0.000 0.000 0.327 129 c C -0.171 173.979 174.090 0.099 0.000 1.250 129 c CA -0.437 56.018 56.329 0.209 0.000 1.707 129 c CB 0.511 43.181 42.510 0.267 0.000 2.272 129 c HN 0.648 nan 8.230 nan 0.000 0.506 130 R N 0.666 121.199 120.500 0.054 0.000 2.888 130 R HA 0.737 5.078 4.340 0.000 0.000 0.264 130 R C -1.155 174.963 176.300 -0.304 0.000 1.045 130 R CA -0.585 55.386 56.100 -0.215 0.000 0.962 130 R CB 1.843 31.836 30.300 -0.512 0.000 1.210 130 R HN 0.624 nan 8.270 nan 0.000 0.479 131 T N 1.633 115.911 114.554 -0.461 0.000 2.815 131 T HA 0.468 4.818 4.350 0.000 0.000 0.289 131 T C -0.877 173.416 174.700 -0.678 0.000 1.000 131 T CA -0.460 61.389 62.100 -0.418 0.000 0.958 131 T CB 0.342 69.082 68.868 -0.213 0.000 0.944 131 T HN 0.169 nan 8.240 nan 0.000 0.442 132 F N 3.226 122.673 119.950 -0.837 0.000 2.408 132 F HA 0.825 5.352 4.527 0.000 0.000 0.325 132 F C 0.060 175.338 175.800 -0.870 0.000 1.082 132 F CA -0.906 56.414 58.000 -1.133 0.000 1.032 132 F CB 0.998 39.046 39.000 -1.587 0.000 1.259 132 F HN 0.612 nan 8.300 nan 0.000 0.503 133 F N -1.470 118.244 119.950 -0.393 0.000 2.799 133 F HA 0.581 5.108 4.527 0.000 0.000 0.316 133 F C -2.348 173.345 175.800 -0.178 0.000 1.155 133 F CA -1.786 56.055 58.000 -0.265 0.000 0.916 133 F CB 0.827 39.671 39.000 -0.260 0.000 1.294 133 F HN 0.180 nan 8.300 nan 0.000 0.447 134 L N 2.703 124.028 121.223 0.170 0.000 2.295 134 L HA 0.529 4.869 4.340 0.000 0.000 0.281 134 L C 0.379 177.325 176.870 0.127 0.000 1.018 134 L CA -0.675 54.220 54.840 0.092 0.000 0.841 134 L CB 1.552 43.672 42.059 0.102 0.000 1.218 134 L HN 0.969 nan 8.230 nan 0.000 0.424 135 T N -0.771 113.828 114.554 0.074 0.000 2.726 135 T HA 0.127 4.477 4.350 0.000 0.000 0.294 135 T C 0.502 175.234 174.700 0.053 0.000 1.013 135 T CA -0.419 61.682 62.100 0.001 0.000 0.996 135 T CB 1.109 69.810 68.868 -0.279 0.000 1.016 135 T HN 0.509 nan 8.240 nan 0.000 0.529 136 Q N -0.141 119.710 119.800 0.086 0.000 2.141 136 Q HA 0.249 4.589 4.340 0.000 0.000 0.248 136 Q C 1.166 177.255 176.000 0.148 0.000 0.834 136 Q CA 0.232 56.111 55.803 0.127 0.000 1.096 136 Q CB 0.612 29.425 28.738 0.125 0.000 1.189 136 Q HN 1.232 nan 8.270 nan 0.000 0.471 137 G N 1.380 110.257 108.800 0.129 0.000 2.390 137 G HA2 -0.192 3.768 3.960 0.000 0.000 0.299 137 G HA3 -0.192 3.768 3.960 0.000 0.000 0.299 137 G C 0.127 175.108 174.900 0.134 0.000 1.002 137 G CA 0.714 45.899 45.100 0.141 0.000 0.979 137 G HN 0.578 nan 8.290 nan 0.000 0.513 138 A N -1.221 121.722 122.820 0.204 0.000 2.568 138 A HA 0.908 5.228 4.320 0.000 0.000 0.291 138 A C -0.715 176.929 177.584 0.099 0.000 1.159 138 A CA -0.784 51.325 52.037 0.121 0.000 0.679 138 A CB 1.158 20.226 19.000 0.113 0.000 1.285 138 A HN 0.832 nan 8.150 nan 0.000 0.428 139 L N 0.442 121.652 121.223 -0.021 0.000 2.354 139 L HA 0.516 4.856 4.340 0.000 0.000 0.269 139 L C -0.528 176.256 176.870 -0.143 0.000 1.005 139 L CA -0.772 53.992 54.840 -0.128 0.000 0.819 139 L CB 1.700 43.641 42.059 -0.198 0.000 1.311 139 L HN 0.681 nan 8.230 nan 0.000 0.423 140 L N 2.148 123.247 121.223 -0.206 0.000 2.492 140 L HA 0.027 4.367 4.340 0.000 0.000 0.280 140 L C 1.134 177.876 176.870 -0.214 0.000 1.240 140 L CA 0.237 54.889 54.840 -0.314 0.000 0.831 140 L CB -0.123 41.753 42.059 -0.306 0.000 1.100 140 L HN 0.756 nan 8.230 nan 0.000 0.505 141 N N 0.055 118.613 118.700 -0.237 0.000 2.732 141 N HA -0.222 4.518 4.740 0.000 0.000 0.250 141 N C -0.472 175.002 175.510 -0.060 0.000 1.097 141 N CA 1.331 54.332 53.050 -0.082 0.000 0.812 141 N CB -0.865 37.592 38.487 -0.051 0.000 1.148 141 N HN 0.815 nan 8.380 nan 0.000 0.572 142 D N -0.400 119.958 120.400 -0.069 0.000 2.269 142 D HA 0.303 4.943 4.640 0.000 0.000 0.244 142 D C 1.352 177.645 176.300 -0.011 0.000 0.992 142 D CA -0.468 53.522 54.000 -0.017 0.000 0.894 142 D CB 0.939 41.752 40.800 0.022 0.000 1.248 142 D HN 0.161 nan 8.370 nan 0.000 0.468 143 K N 1.285 121.660 120.400 -0.042 0.000 2.209 143 K HA -0.174 4.146 4.320 0.000 0.000 0.204 143 K C 0.977 177.487 176.600 -0.149 0.000 1.048 143 K CA 1.151 57.374 56.287 -0.107 0.000 0.940 143 K CB -0.177 32.214 32.500 -0.182 0.000 0.729 143 K HN 0.478 nan 8.250 nan 0.000 0.451 144 H N 0.531 119.601 119.070 0.000 0.000 2.563 144 H HA 0.024 4.580 4.556 0.000 0.000 0.272 144 H C 1.530 176.873 175.328 0.025 0.000 1.005 144 H CA 0.956 57.008 56.048 0.006 0.000 1.171 144 H CB 0.406 30.160 29.762 -0.014 0.000 1.351 144 H HN 0.353 nan 8.280 nan 0.000 0.602 145 S N 0.066 115.827 115.700 0.100 0.000 2.603 145 S HA -0.056 4.414 4.470 0.000 0.000 0.220 145 S C 1.209 175.893 174.600 0.139 0.000 0.967 145 S CA -0.179 58.070 58.200 0.082 0.000 0.920 145 S CB -0.239 62.935 63.200 -0.043 0.000 0.773 145 S HN 0.441 nan 8.310 nan 0.000 0.529 146 N N 0.708 119.474 118.700 0.111 0.000 2.309 146 N HA -0.139 4.601 4.740 0.000 0.000 0.195 146 N C 1.017 176.600 175.510 0.121 0.000 1.072 146 N CA 1.069 54.184 53.050 0.109 0.000 0.800 146 N CB -0.474 38.047 38.487 0.057 0.000 0.833 146 N HN 0.403 nan 8.380 nan 0.000 0.462 147 G N -0.252 108.597 108.800 0.082 0.000 3.180 147 G HA2 -0.039 3.921 3.960 0.000 0.000 0.246 147 G HA3 -0.039 3.921 3.960 0.000 0.000 0.246 147 G C 0.616 175.559 174.900 0.072 0.000 0.939 147 G CA 0.350 45.488 45.100 0.063 0.000 1.920 147 G HN 0.627 nan 8.290 nan 0.000 0.612 148 T N -2.352 112.266 114.554 0.106 0.000 3.584 148 T HA 0.066 4.416 4.350 0.000 0.000 0.252 148 T C 1.480 176.223 174.700 0.071 0.000 1.103 148 T CA 0.156 62.319 62.100 0.105 0.000 0.977 148 T CB 0.252 69.203 68.868 0.138 0.000 1.044 148 T HN 0.063 nan 8.240 nan 0.000 0.589 149 V N 0.674 120.611 119.914 0.039 0.000 3.644 149 V HA 0.072 4.192 4.120 0.000 0.000 0.267 149 V C 2.406 178.501 176.094 0.002 0.000 1.277 149 V CA 0.393 62.697 62.300 0.008 0.000 1.096 149 V CB -0.249 31.561 31.823 -0.023 0.000 0.828 149 V HN 0.651 nan 8.190 nan 0.000 0.446 150 K N 0.071 120.475 120.400 0.006 0.000 2.360 150 K HA -0.210 4.110 4.320 0.000 0.000 0.201 150 K C 0.821 177.400 176.600 -0.035 0.000 1.046 150 K CA 1.472 57.751 56.287 -0.015 0.000 0.940 150 K CB -0.115 32.377 32.500 -0.013 0.000 0.748 150 K HN 0.353 nan 8.250 nan 0.000 0.465 151 D N 0.238 120.629 120.400 -0.014 0.000 4.086 151 D HA -0.195 4.445 4.640 0.000 0.000 0.197 151 D C -0.316 175.951 176.300 -0.056 0.000 1.042 151 D CA 1.791 55.777 54.000 -0.022 0.000 2.327 151 D CB -0.682 40.090 40.800 -0.046 0.000 1.166 151 D HN 0.372 nan 8.370 nan 0.000 0.431 152 R N 0.843 121.219 120.500 -0.207 0.000 2.338 152 R HA 0.615 4.955 4.340 0.000 0.000 0.317 152 R C -0.201 175.949 176.300 -0.250 0.000 0.968 152 R CA -0.080 55.770 56.100 -0.417 0.000 0.849 152 R CB 2.103 31.762 30.300 -1.067 0.000 1.128 152 R HN 0.334 nan 8.270 nan 0.000 0.448 153 S N 1.593 117.249 115.700 -0.073 0.000 2.565 153 S HA 0.365 4.836 4.470 0.000 0.000 0.269 153 S C -2.563 172.066 174.600 0.048 0.000 1.153 153 S CA -1.246 56.928 58.200 -0.044 0.000 0.835 153 S CB 2.175 65.355 63.200 -0.033 0.000 1.122 153 S HN 0.244 nan 8.310 nan 0.000 0.462 154 P HA 0.083 nan 4.420 nan 0.000 0.226 154 P C 0.429 177.696 177.300 -0.055 0.000 1.153 154 P CA 1.080 64.117 63.100 -0.106 0.000 0.777 154 P CB -0.234 31.329 31.700 -0.228 0.000 0.794 155 H N -2.556 116.580 119.070 0.111 0.000 2.539 155 H HA 0.201 4.757 4.556 0.000 0.000 0.269 155 H C 0.802 176.188 175.328 0.098 0.000 0.980 155 H CA -0.504 55.598 56.048 0.090 0.000 1.152 155 H CB 0.066 29.873 29.762 0.075 0.000 1.407 155 H HN -0.127 nan 8.280 nan 0.000 0.564 156 R N 2.415 123.031 120.500 0.192 0.000 2.370 156 R HA 0.093 4.433 4.340 0.000 0.000 0.309 156 R C -0.353 176.010 176.300 0.104 0.000 1.059 156 R CA 0.127 56.324 56.100 0.161 0.000 0.981 156 R CB 0.253 30.689 30.300 0.227 0.000 0.972 156 R HN 0.265 nan 8.270 nan 0.000 0.437 157 T N 1.621 116.200 114.554 0.041 0.000 2.893 157 T HA 0.407 4.757 4.350 0.000 0.000 0.293 157 T C -0.924 173.657 174.700 -0.198 0.000 1.027 157 T CA -1.031 61.048 62.100 -0.035 0.000 0.988 157 T CB 1.248 70.176 68.868 0.099 0.000 1.043 157 T HN 0.341 nan 8.240 nan 0.000 0.461 158 L N 3.800 124.828 121.223 -0.325 0.000 2.313 158 L HA 0.682 5.022 4.340 0.000 0.000 0.282 158 L C -0.667 175.821 176.870 -0.637 0.000 1.092 158 L CA 0.070 54.669 54.840 -0.402 0.000 0.831 158 L CB -0.164 41.712 42.059 -0.305 0.000 1.159 158 L HN 0.828 nan 8.230 nan 0.000 0.442 159 M N 3.650 122.751 119.600 -0.832 0.000 2.667 159 M HA 0.642 5.122 4.480 0.000 0.000 0.286 159 M C -0.488 174.935 176.300 -1.462 0.000 1.270 159 M CA -0.633 54.099 55.300 -0.946 0.000 0.826 159 M CB 2.580 34.777 32.600 -0.671 0.000 1.743 159 M HN 0.679 nan 8.290 nan 0.000 0.460 160 S N 0.140 115.220 115.700 -1.032 0.000 2.618 160 S HA 0.936 5.406 4.470 0.000 0.000 0.277 160 S C -0.958 173.341 174.600 -0.502 0.000 1.138 160 S CA -0.772 56.791 58.200 -1.061 0.000 0.844 160 S CB 1.926 64.200 63.200 -1.543 0.000 1.127 160 S HN 1.156 nan 8.310 nan 0.000 0.474 161 C N -1.300 117.778 119.300 -0.370 0.000 3.311 161 C HA 0.829 5.289 4.460 0.000 0.000 0.325 161 C C -3.113 171.749 174.990 -0.214 0.000 1.352 161 C CA -1.760 57.150 59.018 -0.180 0.000 1.308 161 C CB 0.898 28.640 27.740 0.005 0.000 1.619 161 C HN 0.763 nan 8.230 nan 0.000 0.469 162 P HA 0.231 nan 4.420 nan 0.000 0.269 162 P C 0.368 177.601 177.300 -0.113 0.000 1.209 162 P CA 0.588 63.613 63.100 -0.125 0.000 0.776 162 P CB 0.409 32.060 31.700 -0.082 0.000 0.876 163 V N -0.941 118.913 119.914 -0.100 0.000 2.788 163 V HA 0.331 4.451 4.120 0.000 0.000 0.307 163 V C 1.604 177.635 176.094 -0.105 0.000 1.069 163 V CA 0.657 62.901 62.300 -0.094 0.000 1.173 163 V CB -0.889 30.914 31.823 -0.033 0.000 0.925 163 V HN 1.022 nan 8.190 nan 0.000 0.492 164 G N 2.394 111.129 108.800 -0.107 0.000 2.253 164 G HA2 -0.221 3.739 3.960 0.000 0.000 0.251 164 G HA3 -0.221 3.739 3.960 0.000 0.000 0.251 164 G C 0.036 174.884 174.900 -0.087 0.000 0.998 164 G CA 0.379 45.413 45.100 -0.109 0.000 0.621 164 G HN 0.938 nan 8.290 nan 0.000 0.524 165 E N 0.912 121.062 120.200 -0.083 0.000 2.266 165 E HA 0.595 4.945 4.350 0.000 0.000 0.277 165 E C 0.560 177.110 176.600 -0.082 0.000 1.018 165 E CA -0.107 56.251 56.400 -0.070 0.000 0.840 165 E CB 1.437 31.102 29.700 -0.058 0.000 1.082 165 E HN 0.629 nan 8.360 nan 0.000 0.395 166 A N 4.742 127.515 122.820 -0.079 0.000 2.488 166 A HA 0.203 4.523 4.320 0.000 0.000 0.249 166 A C -2.041 175.466 177.584 -0.128 0.000 1.083 166 A CA -1.195 50.777 52.037 -0.108 0.000 0.768 166 A CB -0.256 18.692 19.000 -0.087 0.000 1.017 166 A HN 0.361 nan 8.150 nan 0.000 0.496 167 P HA 0.103 nan 4.420 nan 0.000 0.270 167 P C -0.010 177.235 177.300 -0.091 0.000 1.242 167 P CA 0.461 63.431 63.100 -0.217 0.000 0.768 167 P CB 1.433 32.616 31.700 -0.862 0.000 0.820 168 S N 3.309 118.989 115.700 -0.033 0.000 4.341 168 S HA 0.242 4.712 4.470 0.000 0.000 0.220 168 S C 0.618 175.041 174.600 -0.295 0.000 1.133 168 S CA -0.192 57.808 58.200 -0.332 0.000 1.679 168 S CB -0.717 62.309 63.200 -0.290 0.000 1.237 168 S HN 0.441 nan 8.310 nan 0.000 0.744 169 Y N 1.923 122.197 120.300 -0.044 0.000 4.454 169 Y HA -0.305 4.245 4.550 0.000 0.000 0.292 169 Y C 1.280 177.176 175.900 -0.005 0.000 0.956 169 Y CA 1.325 59.408 58.100 -0.029 0.000 2.287 169 Y CB -1.330 37.094 38.460 -0.060 0.000 1.284 169 Y HN 0.717 nan 8.280 nan 0.000 0.520 170 N N -1.180 117.593 118.700 0.121 0.000 2.143 170 N HA 0.104 4.844 4.740 0.000 0.000 0.229 170 N C -0.771 174.779 175.510 0.067 0.000 1.294 170 N CA 0.254 53.350 53.050 0.076 0.000 0.883 170 N CB 0.460 38.975 38.487 0.047 0.000 1.148 170 N HN 0.038 nan 8.380 nan 0.000 0.511 171 S N 0.871 116.646 115.700 0.126 0.000 2.462 171 S HA 0.349 4.819 4.470 0.000 0.000 0.294 171 S C -0.316 174.314 174.600 0.049 0.000 1.144 171 S CA -0.756 57.522 58.200 0.131 0.000 1.088 171 S CB 2.181 65.600 63.200 0.365 0.000 1.009 171 S HN 0.262 nan 8.310 nan 0.000 0.484 172 R N 2.281 122.730 120.500 -0.084 0.000 2.297 172 R HA 0.304 4.645 4.340 0.000 0.000 0.308 172 R C -0.943 175.286 176.300 -0.118 0.000 1.029 172 R CA -0.497 55.549 56.100 -0.089 0.000 0.929 172 R CB 0.424 30.622 30.300 -0.170 0.000 1.046 172 R HN 0.588 nan 8.270 nan 0.000 0.461 173 F N 4.058 123.932 119.950 -0.127 0.000 2.456 173 F HA 0.105 4.632 4.527 0.000 0.000 0.358 173 F C 0.635 176.351 175.800 -0.140 0.000 1.095 173 F CA 0.269 58.186 58.000 -0.138 0.000 1.216 173 F CB 0.993 39.944 39.000 -0.081 0.000 1.125 173 F HN 0.656 nan 8.300 nan 0.000 0.549 174 E N 2.438 122.010 120.200 -1.047 0.000 2.290 174 E HA 0.171 4.521 4.350 0.000 0.000 0.195 174 E C -0.096 176.039 176.600 -0.774 0.000 0.938 174 E CA 0.307 56.308 56.400 -0.665 0.000 1.018 174 E CB 0.394 29.827 29.700 -0.444 0.000 1.042 174 E HN 0.499 nan 8.360 nan 0.000 0.483 175 S N -0.630 114.427 115.700 -1.071 0.000 2.611 175 S HA 0.404 4.874 4.470 0.000 0.000 0.268 175 S C -1.519 172.872 174.600 -0.348 0.000 1.156 175 S CA -0.632 57.268 58.200 -0.499 0.000 0.817 175 S CB 1.538 64.593 63.200 -0.242 0.000 1.122 175 S HN -0.077 nan 8.310 nan 0.000 0.466 176 V N 2.010 121.939 119.914 0.024 0.000 2.432 176 V HA 0.866 4.986 4.120 0.000 0.000 0.275 176 V C 0.295 176.332 176.094 -0.096 0.000 1.043 176 V CA 0.429 62.768 62.300 0.065 0.000 0.925 176 V CB 0.316 32.214 31.823 0.124 0.000 0.985 176 V HN 1.104 nan 8.190 nan 0.000 0.466 177 A N 4.924 127.676 122.820 -0.114 0.000 2.590 177 A HA 0.565 4.885 4.320 0.000 0.000 0.296 177 A C -0.568 176.960 177.584 -0.094 0.000 1.050 177 A CA -0.655 51.232 52.037 -0.250 0.000 0.697 177 A CB 0.943 19.786 19.000 -0.261 0.000 1.277 177 A HN 0.999 nan 8.150 nan 0.000 0.411 178 W N 0.856 122.159 121.300 0.005 0.000 2.846 178 W HA 0.580 5.240 4.660 0.000 0.000 0.391 178 W C 0.003 176.541 176.519 0.032 0.000 1.011 178 W CA 0.270 57.625 57.345 0.016 0.000 1.832 178 W CB 0.313 29.779 29.460 0.011 0.000 1.151 178 W HN 1.002 nan 8.180 nan 0.000 0.582 179 S N 0.717 116.459 115.700 0.069 0.000 2.582 179 S HA 0.624 5.094 4.470 0.000 0.000 0.287 179 S C -0.982 173.580 174.600 -0.065 0.000 1.146 179 S CA 0.046 58.301 58.200 0.092 0.000 0.941 179 S CB 0.810 64.103 63.200 0.155 0.000 1.115 179 S HN 0.350 nan 8.310 nan 0.000 0.458 180 A N 2.511 125.343 122.820 0.020 0.000 2.525 180 A HA 1.012 5.332 4.320 0.000 0.000 0.291 180 A C -0.390 177.178 177.584 -0.028 0.000 1.268 180 A CA -0.451 51.580 52.037 -0.011 0.000 0.712 180 A CB 1.394 20.412 19.000 0.030 0.000 1.320 180 A HN 1.634 nan 8.150 nan 0.000 0.456 181 S N -2.058 113.616 115.700 -0.044 0.000 2.580 181 S HA 0.715 5.185 4.470 0.000 0.000 0.281 181 S C -1.328 173.223 174.600 -0.083 0.000 1.129 181 S CA 0.403 58.513 58.200 -0.150 0.000 0.862 181 S CB 1.072 64.198 63.200 -0.123 0.000 1.090 181 S HN 2.573 nan 8.310 nan 0.000 0.451 182 A N 1.319 124.079 122.820 -0.099 0.000 2.608 182 A HA 0.909 5.229 4.320 0.000 0.000 0.292 182 A C -0.725 176.910 177.584 0.084 0.000 1.066 182 A CA -0.169 51.795 52.037 -0.122 0.000 0.676 182 A CB 0.567 19.145 19.000 -0.703 0.000 1.277 182 A HN 2.364 nan 8.150 nan 0.000 0.413 183 c N -0.687 118.080 118.600 0.279 0.000 3.275 183 c HA 0.782 5.352 4.570 0.000 0.000 0.345 183 c C -0.886 173.322 174.090 0.197 0.000 1.257 183 c CA -0.776 55.758 56.329 0.341 0.000 1.203 183 c CB 0.394 43.033 42.510 0.216 0.000 1.492 183 c HN 1.372 nan 8.230 nan 0.000 0.484 184 H N 0.749 119.664 119.070 -0.258 0.000 2.466 184 H HA 0.550 5.106 4.556 0.000 0.000 0.338 184 H C 0.570 175.765 175.328 -0.221 0.000 1.091 184 H CA 0.166 55.867 56.048 -0.577 0.000 1.207 184 H CB 1.433 30.448 29.762 -1.246 0.000 1.466 184 H HN 0.831 nan 8.280 nan 0.000 0.493 185 D N 2.619 122.894 120.400 -0.209 0.000 2.339 185 D HA 0.134 4.774 4.640 0.000 0.000 0.217 185 D C 1.469 177.763 176.300 -0.010 0.000 1.050 185 D CA 0.610 54.590 54.000 -0.034 0.000 0.856 185 D CB 0.370 41.178 40.800 0.013 0.000 0.922 185 D HN 0.850 nan 8.370 nan 0.000 0.518 186 G N -0.982 107.872 108.800 0.090 0.000 2.307 186 G HA2 -0.288 3.672 3.960 0.000 0.000 0.210 186 G HA3 -0.288 3.672 3.960 0.000 0.000 0.210 186 G C 1.202 176.009 174.900 -0.156 0.000 1.005 186 G CA 0.396 45.476 45.100 -0.034 0.000 0.634 186 G HN 0.378 nan 8.290 nan 0.000 0.496 187 T N -0.051 114.400 114.554 -0.172 0.000 3.087 187 T HA 0.492 4.842 4.350 0.000 0.000 0.237 187 T C 1.011 175.534 174.700 -0.295 0.000 0.990 187 T CA 1.720 63.741 62.100 -0.132 0.000 1.160 187 T CB 0.257 69.106 68.868 -0.031 0.000 0.923 187 T HN 1.461 nan 8.240 nan 0.000 0.442 188 S N -0.951 114.318 115.700 -0.719 0.000 2.638 188 S HA 0.616 5.086 4.470 0.000 0.000 0.274 188 S C -1.805 172.154 174.600 -1.068 0.000 1.157 188 S CA -1.218 56.466 58.200 -0.860 0.000 0.826 188 S CB 1.002 63.644 63.200 -0.929 0.000 1.139 188 S HN 0.385 nan 8.310 nan 0.000 0.474 189 W N 0.468 121.467 121.300 -0.502 0.000 2.184 189 W HA 0.598 5.258 4.660 0.000 0.000 0.338 189 W C -0.247 176.148 176.519 -0.208 0.000 1.257 189 W CA -0.295 56.930 57.345 -0.200 0.000 1.243 189 W CB 0.963 30.452 29.460 0.048 0.000 1.122 189 W HN 0.615 nan 8.180 nan 0.000 0.585 190 L N 3.345 124.737 121.223 0.282 0.000 2.372 190 L HA 0.570 4.910 4.340 0.000 0.000 0.274 190 L C -0.174 176.780 176.870 0.140 0.000 0.988 190 L CA -0.274 54.683 54.840 0.196 0.000 0.833 190 L CB 1.096 43.265 42.059 0.183 0.000 1.236 190 L HN 0.390 nan 8.230 nan 0.000 0.410 191 T N 2.644 117.240 114.554 0.070 0.000 2.918 191 T HA 0.781 5.131 4.350 0.000 0.000 0.286 191 T C -0.196 174.478 174.700 -0.044 0.000 1.026 191 T CA -0.576 61.510 62.100 -0.022 0.000 1.031 191 T CB 1.564 70.400 68.868 -0.053 0.000 1.046 191 T HN 0.481 nan 8.240 nan 0.000 0.479 192 I N 1.598 122.120 120.570 -0.080 0.000 2.517 192 I HA 0.482 4.652 4.170 0.000 0.000 0.280 192 I C 0.338 176.376 176.117 -0.131 0.000 1.061 192 I CA -0.838 60.401 61.300 -0.102 0.000 1.091 192 I CB 1.546 39.484 38.000 -0.103 0.000 1.205 192 I HN 0.954 nan 8.210 nan 0.000 0.459 193 G N 6.923 115.630 108.800 -0.155 0.000 2.372 193 G HA2 0.787 4.747 3.960 0.000 0.000 0.323 193 G HA3 0.787 4.747 3.960 0.000 0.000 0.323 193 G C -0.739 173.994 174.900 -0.278 0.000 1.152 193 G CA -0.444 44.532 45.100 -0.206 0.000 0.906 193 G HN 0.459 nan 8.290 nan 0.000 0.460 194 I N 1.800 122.108 120.570 -0.436 0.000 2.389 194 I HA 0.461 4.631 4.170 0.000 0.000 0.288 194 I C 0.189 175.646 176.117 -1.099 0.000 0.999 194 I CA -0.376 60.537 61.300 -0.645 0.000 1.129 194 I CB 1.851 39.428 38.000 -0.705 0.000 1.288 194 I HN 0.491 nan 8.210 nan 0.000 0.444 195 S N 3.548 118.817 115.700 -0.720 0.000 2.806 195 S HA 0.986 5.456 4.470 0.000 0.000 0.306 195 S C -0.316 174.255 174.600 -0.049 0.000 1.167 195 S CA 0.200 58.059 58.200 -0.567 0.000 0.847 195 S CB 1.886 64.948 63.200 -0.231 0.000 1.216 195 S HN 1.132 nan 8.310 nan 0.000 0.532 196 G N 1.241 110.184 108.800 0.239 0.000 2.483 196 G HA2 0.027 3.987 3.960 0.000 0.000 0.521 196 G HA3 0.027 3.987 3.960 0.000 0.000 0.521 196 G C -3.267 171.819 174.900 0.311 0.000 1.278 196 G CA -0.401 44.828 45.100 0.216 0.000 0.965 196 G HN 0.692 nan 8.290 nan 0.000 0.504 197 P HA 0.366 nan 4.420 nan 0.000 0.276 197 P C -0.146 177.220 177.300 0.110 0.000 1.244 197 P CA -0.176 62.986 63.100 0.104 0.000 0.801 197 P CB 0.854 32.585 31.700 0.053 0.000 1.006 198 D N 0.572 120.976 120.400 0.007 0.000 2.309 198 D HA -0.135 4.505 4.640 0.000 0.000 0.212 198 D C 1.129 177.430 176.300 0.001 0.000 0.968 198 D CA 1.388 55.373 54.000 -0.026 0.000 0.882 198 D CB -0.542 40.194 40.800 -0.106 0.000 0.918 198 D HN 0.534 nan 8.370 nan 0.000 0.503 199 N N -0.953 117.751 118.700 0.006 0.000 2.235 199 N HA 0.180 4.920 4.740 0.000 0.000 0.209 199 N C 0.843 176.359 175.510 0.010 0.000 1.122 199 N CA 0.071 53.118 53.050 -0.005 0.000 0.845 199 N CB 0.723 39.204 38.487 -0.010 0.000 1.004 199 N HN 0.016 nan 8.380 nan 0.000 0.499 200 G N -1.340 107.482 108.800 0.037 0.000 5.371 200 G HA2 0.446 4.406 3.960 0.000 0.000 0.208 200 G HA3 0.446 4.406 3.960 0.000 0.000 0.208 200 G C -0.142 174.797 174.900 0.065 0.000 0.815 200 G CA -0.091 45.034 45.100 0.041 0.000 0.735 200 G HN 0.483 nan 8.290 nan 0.000 0.284 201 A N -0.042 122.843 122.820 0.108 0.000 2.547 201 A HA 0.542 4.862 4.320 0.000 0.000 0.233 201 A C 0.252 177.851 177.584 0.025 0.000 1.067 201 A CA 0.588 52.700 52.037 0.125 0.000 0.763 201 A CB 1.081 20.233 19.000 0.254 0.000 1.007 201 A HN 1.461 nan 8.150 nan 0.000 0.506 202 V N 1.452 121.346 119.914 -0.034 0.000 2.623 202 V HA 0.686 4.806 4.120 0.000 0.000 0.304 202 V C 0.112 176.136 176.094 -0.117 0.000 1.054 202 V CA -0.029 62.243 62.300 -0.047 0.000 0.882 202 V CB 1.438 33.250 31.823 -0.020 0.000 1.002 202 V HN 1.684 nan 8.190 nan 0.000 0.424 203 A N 6.109 128.859 122.820 -0.117 0.000 2.328 203 A HA 0.750 5.070 4.320 0.000 0.000 0.284 203 A C -0.465 177.044 177.584 -0.125 0.000 1.160 203 A CA -0.390 51.551 52.037 -0.160 0.000 0.818 203 A CB 1.033 19.927 19.000 -0.177 0.000 1.087 203 A HN 1.217 nan 8.150 nan 0.000 0.504 204 V N 4.429 124.269 119.914 -0.122 0.000 2.370 204 V HA 0.305 4.425 4.120 0.000 0.000 0.279 204 V C -0.067 175.981 176.094 -0.076 0.000 1.029 204 V CA -0.267 61.984 62.300 -0.081 0.000 0.870 204 V CB 0.936 32.722 31.823 -0.061 0.000 0.984 204 V HN 0.719 nan 8.190 nan 0.000 0.451 205 L N 5.391 126.580 121.223 -0.058 0.000 2.289 205 L HA 0.615 4.955 4.340 0.000 0.000 0.285 205 L C -0.032 176.842 176.870 0.007 0.000 1.049 205 L CA -0.526 54.291 54.840 -0.038 0.000 0.804 205 L CB 1.186 43.215 42.059 -0.051 0.000 1.195 205 L HN 0.560 nan 8.230 nan 0.000 0.428 206 K N 3.039 123.460 120.400 0.035 0.000 2.316 206 K HA 0.458 4.778 4.320 0.000 0.000 0.251 206 K C -1.640 175.052 176.600 0.154 0.000 0.934 206 K CA -0.746 55.587 56.287 0.076 0.000 0.802 206 K CB 2.814 35.342 32.500 0.046 0.000 1.171 206 K HN 0.375 nan 8.250 nan 0.000 0.426 207 Y N 2.920 123.231 120.300 0.019 0.000 2.326 207 Y HA 0.141 4.692 4.550 0.000 0.000 0.329 207 Y C 0.092 176.018 175.900 0.043 0.000 0.973 207 Y CA -0.437 57.677 58.100 0.023 0.000 1.162 207 Y CB 0.971 39.426 38.460 -0.007 0.000 1.147 207 Y HN 0.778 nan 8.280 nan 0.000 0.456 208 N N 4.242 122.825 118.700 -0.195 0.000 2.740 208 N HA -0.203 4.537 4.740 0.000 0.000 0.248 208 N C 0.738 176.261 175.510 0.021 0.000 1.062 208 N CA 1.684 54.677 53.050 -0.094 0.000 0.704 208 N CB -1.152 37.263 38.487 -0.121 0.000 0.968 208 N HN 1.435 nan 8.380 nan 0.000 0.547 209 G N -0.925 107.903 108.800 0.045 0.000 2.205 209 G HA2 -0.305 3.656 3.960 0.000 0.000 0.261 209 G HA3 -0.305 3.656 3.960 0.000 0.000 0.261 209 G C 0.303 175.243 174.900 0.067 0.000 0.980 209 G CA 0.641 45.775 45.100 0.058 0.000 0.632 209 G HN 0.997 nan 8.290 nan 0.000 0.533 210 I N -1.123 119.492 120.570 0.075 0.000 2.441 210 I HA 0.690 4.860 4.170 0.000 0.000 0.295 210 I C 0.586 176.748 176.117 0.075 0.000 0.994 210 I CA -1.597 59.746 61.300 0.073 0.000 1.144 210 I CB 1.420 39.463 38.000 0.071 0.000 1.314 210 I HN -0.020 nan 8.210 nan 0.000 0.445 211 I N 5.624 126.226 120.570 0.053 0.000 2.752 211 I HA -0.053 4.118 4.170 0.000 0.000 0.286 211 I C 1.290 177.427 176.117 0.034 0.000 1.180 211 I CA 0.482 61.805 61.300 0.038 0.000 1.404 211 I CB 0.822 38.837 38.000 0.024 0.000 1.389 211 I HN 0.825 nan 8.210 nan 0.000 0.549 212 T N -0.072 114.501 114.554 0.031 0.000 2.985 212 T HA 0.240 4.590 4.350 0.000 0.000 0.254 212 T C 0.165 174.855 174.700 -0.016 0.000 1.021 212 T CA -0.237 61.869 62.100 0.010 0.000 0.957 212 T CB 0.426 69.301 68.868 0.011 0.000 1.047 212 T HN 0.581 nan 8.240 nan 0.000 0.511 213 D N -0.894 119.495 120.400 -0.018 0.000 2.764 213 D HA 0.456 5.096 4.640 0.000 0.000 0.293 213 D C -1.739 174.539 176.300 -0.036 0.000 1.287 213 D CA -0.169 53.813 54.000 -0.030 0.000 0.768 213 D CB 1.721 42.495 40.800 -0.044 0.000 1.288 213 D HN -0.025 nan 8.370 nan 0.000 0.426 214 T N 0.724 115.256 114.554 -0.036 0.000 2.916 214 T HA 0.694 5.044 4.350 0.000 0.000 0.305 214 T C -0.906 173.773 174.700 -0.034 0.000 1.119 214 T CA -0.414 61.663 62.100 -0.039 0.000 1.008 214 T CB 0.927 69.784 68.868 -0.019 0.000 1.129 214 T HN 0.254 nan 8.240 nan 0.000 0.480 215 I N 3.420 123.964 120.570 -0.044 0.000 2.497 215 I HA 0.353 4.523 4.170 0.000 0.000 0.284 215 I C -0.193 175.954 176.117 0.050 0.000 1.060 215 I CA -1.032 60.268 61.300 -0.001 0.000 1.071 215 I CB 1.827 39.765 38.000 -0.103 0.000 1.216 215 I HN 0.480 nan 8.210 nan 0.000 0.442 216 K N 3.572 124.034 120.400 0.103 0.000 2.118 216 K HA 0.484 4.804 4.320 0.000 0.000 0.267 216 K C 0.194 176.906 176.600 0.187 0.000 0.991 216 K CA -0.578 55.771 56.287 0.103 0.000 0.916 216 K CB 1.776 34.326 32.500 0.083 0.000 1.041 216 K HN 0.459 nan 8.250 nan 0.000 0.455 217 S N 2.150 117.906 115.700 0.093 0.000 2.626 217 S HA -0.084 4.387 4.470 0.000 0.000 0.303 217 S C 0.282 174.927 174.600 0.075 0.000 1.256 217 S CA -0.329 57.864 58.200 -0.013 0.000 1.069 217 S CB -0.108 63.041 63.200 -0.086 0.000 0.807 217 S HN 0.852 nan 8.310 nan 0.000 0.500 218 W N 5.094 126.416 121.300 0.035 0.000 3.278 218 W HA 0.527 5.187 4.660 0.000 0.000 0.308 218 W C 1.246 177.766 176.519 0.001 0.000 1.253 218 W CA -0.696 56.660 57.345 0.018 0.000 1.759 218 W CB 0.178 29.648 29.460 0.018 0.000 1.093 218 W HN 0.479 nan 8.180 nan 0.000 0.648 219 R N 0.805 121.084 120.500 -0.369 0.000 2.487 219 R HA 0.071 4.411 4.340 0.000 0.000 0.272 219 R C 0.039 176.240 176.300 -0.165 0.000 0.928 219 R CA 0.100 56.048 56.100 -0.253 0.000 1.077 219 R CB -0.728 29.340 30.300 -0.386 0.000 1.265 219 R HN 0.085 nan 8.270 nan 0.000 0.537 220 N N 1.494 120.104 118.700 -0.151 0.000 2.754 220 N HA -0.206 4.534 4.740 0.000 0.000 0.248 220 N C -0.817 174.640 175.510 -0.088 0.000 1.093 220 N CA 0.867 53.867 53.050 -0.084 0.000 0.699 220 N CB -1.381 37.079 38.487 -0.044 0.000 1.016 220 N HN 0.194 nan 8.380 nan 0.000 0.552 221 N N 0.781 119.405 118.700 -0.127 0.000 2.685 221 N HA 0.300 5.040 4.740 0.000 0.000 0.252 221 N C -0.531 174.927 175.510 -0.086 0.000 1.261 221 N CA -0.431 52.559 53.050 -0.100 0.000 0.768 221 N CB -0.023 38.398 38.487 -0.110 0.000 1.304 221 N HN 0.262 nan 8.380 nan 0.000 0.536 222 I N 1.182 121.732 120.570 -0.033 0.000 7.369 222 I HA -0.329 3.841 4.170 0.000 0.000 0.126 222 I C -0.156 176.017 176.117 0.092 0.000 1.710 222 I CA 0.089 61.416 61.300 0.044 0.000 2.273 222 I CB -0.679 37.308 38.000 -0.020 0.000 3.400 222 I HN 0.379 nan 8.210 nan 0.000 0.235 223 L N 7.395 128.673 121.223 0.092 0.000 2.534 223 L HA 0.280 4.620 4.340 0.000 0.000 0.271 223 L C 0.840 177.798 176.870 0.146 0.000 1.178 223 L CA 0.718 55.557 54.840 -0.003 0.000 0.907 223 L CB 0.200 42.223 42.059 -0.060 0.000 1.164 223 L HN 0.496 nan 8.230 nan 0.000 0.482 224 R N 2.536 123.105 120.500 0.115 0.000 2.808 224 R HA 0.745 5.085 4.340 0.000 0.000 0.272 224 R C -0.715 175.657 176.300 0.120 0.000 0.995 224 R CA -0.823 55.380 56.100 0.172 0.000 0.917 224 R CB 1.516 31.959 30.300 0.239 0.000 1.217 224 R HN 0.547 nan 8.270 nan 0.000 0.471 225 T N -1.155 113.461 114.554 0.103 0.000 2.633 225 T HA 0.147 4.497 4.350 0.000 0.000 0.262 225 T C 0.854 175.612 174.700 0.096 0.000 0.920 225 T CA -0.394 61.758 62.100 0.087 0.000 1.062 225 T CB 1.476 70.354 68.868 0.017 0.000 1.390 225 T HN 0.670 nan 8.240 nan 0.000 0.549 226 Q N 0.072 119.909 119.800 0.061 0.000 2.062 226 Q HA -0.124 4.216 4.340 0.000 0.000 0.209 226 Q C -0.079 175.952 176.000 0.052 0.000 0.996 226 Q CA 1.905 57.738 55.803 0.049 0.000 0.859 226 Q CB -0.036 28.698 28.738 -0.007 0.000 0.920 226 Q HN 0.648 nan 8.270 nan 0.000 0.415 227 E N -0.759 119.423 120.200 -0.030 0.000 3.303 227 E HA -0.132 4.218 4.350 0.000 0.000 0.302 227 E C -0.740 175.749 176.600 -0.185 0.000 0.902 227 E CA 1.006 57.432 56.400 0.042 0.000 1.042 227 E CB -2.049 27.835 29.700 0.306 0.000 1.528 227 E HN 0.462 nan 8.360 nan 0.000 0.424 228 S N -1.410 113.910 115.700 -0.634 0.000 2.615 228 S HA 0.477 4.947 4.470 0.000 0.000 0.269 228 S C -0.215 173.892 174.600 -0.823 0.000 1.161 228 S CA -0.780 56.968 58.200 -0.754 0.000 0.817 228 S CB 2.041 65.328 63.200 0.145 0.000 1.131 228 S HN 0.234 nan 8.310 nan 0.000 0.467 229 E N -0.023 119.975 120.200 -0.337 0.000 2.437 229 E HA 0.337 4.687 4.350 0.000 0.000 0.263 229 E C 0.356 177.000 176.600 0.073 0.000 1.030 229 E CA -0.742 55.661 56.400 0.006 0.000 0.934 229 E CB -0.037 29.864 29.700 0.335 0.000 0.943 229 E HN 0.778 nan 8.360 nan 0.000 0.444 230 c N 1.578 120.241 118.600 0.104 0.000 2.517 230 c HA 0.839 5.409 4.570 0.000 0.000 0.357 230 c C 0.429 174.648 174.090 0.215 0.000 1.485 230 c CA -0.484 55.938 56.329 0.155 0.000 2.148 230 c CB 0.071 42.666 42.510 0.143 0.000 2.019 230 c HN 0.839 nan 8.230 nan 0.000 0.576 231 A N -0.693 122.279 122.820 0.254 0.000 2.356 231 A HA 0.692 5.012 4.320 0.000 0.000 0.310 231 A C -0.662 177.117 177.584 0.326 0.000 1.075 231 A CA -0.285 51.904 52.037 0.254 0.000 0.746 231 A CB 0.399 19.510 19.000 0.185 0.000 1.221 231 A HN 1.026 nan 8.150 nan 0.000 0.443 232 c N 1.152 119.906 118.600 0.256 0.000 2.454 232 c HA 0.883 5.453 4.570 0.000 0.000 0.336 232 c C -0.093 174.136 174.090 0.231 0.000 1.189 232 c CA -0.500 55.989 56.329 0.266 0.000 1.877 232 c CB 1.135 43.743 42.510 0.163 0.000 2.348 232 c HN 0.691 nan 8.230 nan 0.000 0.508 233 V N 2.369 122.449 119.914 0.277 0.000 2.817 233 V HA 0.409 4.529 4.120 0.000 0.000 0.303 233 V C -0.014 176.185 176.094 0.175 0.000 1.151 233 V CA -0.443 61.971 62.300 0.189 0.000 0.929 233 V CB 1.825 33.735 31.823 0.145 0.000 1.030 233 V HN 0.979 nan 8.190 nan 0.000 0.427 234 N N 3.218 121.979 118.700 0.102 0.000 2.701 234 N HA -0.207 4.534 4.740 0.000 0.000 0.250 234 N C 1.000 176.550 175.510 0.067 0.000 1.046 234 N CA 2.037 55.132 53.050 0.075 0.000 0.733 234 N CB -0.900 37.632 38.487 0.076 0.000 0.973 234 N HN 2.024 nan 8.380 nan 0.000 0.541 235 G N -2.960 105.875 108.800 0.059 0.000 2.157 235 G HA2 -0.231 3.729 3.960 0.000 0.000 0.248 235 G HA3 -0.231 3.729 3.960 0.000 0.000 0.248 235 G C -0.038 174.863 174.900 0.002 0.000 0.979 235 G CA 0.411 45.527 45.100 0.026 0.000 0.650 235 G HN 0.760 nan 8.290 nan 0.000 0.529 236 S N -0.792 114.930 115.700 0.035 0.000 2.513 236 S HA 0.702 5.172 4.470 0.000 0.000 0.299 236 S C -0.040 174.486 174.600 -0.124 0.000 1.087 236 S CA -0.306 57.830 58.200 -0.106 0.000 1.012 236 S CB 2.258 65.383 63.200 -0.125 0.000 1.044 236 S HN 0.610 nan 8.310 nan 0.000 0.485 237 c N 2.784 121.189 118.600 -0.324 0.000 2.493 237 c HA 0.815 5.385 4.570 0.000 0.000 0.326 237 c C -0.893 172.944 174.090 -0.421 0.000 1.200 237 c CA -0.821 55.429 56.329 -0.133 0.000 1.739 237 c CB 0.025 42.544 42.510 0.015 0.000 2.300 237 c HN 0.799 nan 8.230 nan 0.000 0.500 238 F N 0.486 120.533 119.950 0.162 0.000 2.577 238 F HA 0.791 5.318 4.527 0.000 0.000 0.318 238 F C 0.440 176.368 175.800 0.214 0.000 1.065 238 F CA -0.544 57.587 58.000 0.218 0.000 0.929 238 F CB 1.833 41.070 39.000 0.396 0.000 1.237 238 F HN 0.552 nan 8.300 nan 0.000 0.468 239 T N 0.356 115.135 114.554 0.374 0.000 2.731 239 T HA 0.778 5.128 4.350 0.000 0.000 0.300 239 T C -2.014 172.864 174.700 0.298 0.000 1.283 239 T CA -0.496 61.775 62.100 0.285 0.000 1.005 239 T CB 1.549 70.513 68.868 0.159 0.000 1.420 239 T HN 0.392 nan 8.240 nan 0.000 0.503 240 V N 2.476 122.540 119.914 0.251 0.000 2.735 240 V HA 0.710 4.830 4.120 0.000 0.000 0.310 240 V C -0.557 175.702 176.094 0.276 0.000 1.061 240 V CA -0.724 61.723 62.300 0.245 0.000 0.913 240 V CB 1.873 33.807 31.823 0.185 0.000 1.005 240 V HN 0.851 nan 8.190 nan 0.000 0.428 241 M N 2.414 122.243 119.600 0.382 0.000 2.446 241 M HA 0.525 5.005 4.480 0.000 0.000 0.294 241 M C -0.946 175.615 176.300 0.436 0.000 1.158 241 M CA -0.302 55.243 55.300 0.409 0.000 0.899 241 M CB 2.846 35.773 32.600 0.545 0.000 1.687 241 M HN 0.622 nan 8.290 nan 0.000 0.455 242 T N 0.847 115.566 114.554 0.275 0.000 2.856 242 T HA 0.548 4.898 4.350 0.000 0.000 0.283 242 T C -1.429 173.233 174.700 -0.063 0.000 1.008 242 T CA -0.528 61.694 62.100 0.204 0.000 0.997 242 T CB 1.635 70.642 68.868 0.232 0.000 0.992 242 T HN 0.526 nan 8.240 nan 0.000 0.454 243 D N 0.350 120.597 120.400 -0.255 0.000 2.970 243 D HA 0.616 5.256 4.640 0.000 0.000 0.230 243 D C -0.081 176.017 176.300 -0.337 0.000 1.276 243 D CA 0.365 54.077 54.000 -0.481 0.000 0.910 243 D CB 1.535 41.598 40.800 -1.230 0.000 1.590 243 D HN 0.952 nan 8.370 nan 0.000 0.551 244 G N 2.742 111.413 108.800 -0.215 0.000 2.334 244 G HA2 0.077 4.037 3.960 0.000 0.000 0.315 244 G HA3 0.077 4.037 3.960 0.000 0.000 0.315 244 G C -3.014 171.838 174.900 -0.081 0.000 1.284 244 G CA -0.993 44.012 45.100 -0.159 0.000 0.985 244 G HN 0.386 nan 8.290 nan 0.000 0.504 245 P HA 0.264 nan 4.420 nan 0.000 0.268 245 P C 0.790 178.138 177.300 0.080 0.000 1.205 245 P CA 0.507 63.579 63.100 -0.046 0.000 0.771 245 P CB 1.041 32.662 31.700 -0.132 0.000 0.858 246 S N 0.259 116.022 115.700 0.104 0.000 2.597 246 S HA 0.116 4.586 4.470 0.000 0.000 0.224 246 S C 1.054 175.687 174.600 0.054 0.000 0.955 246 S CA 0.087 58.433 58.200 0.243 0.000 0.933 246 S CB -0.656 62.656 63.200 0.187 0.000 0.788 246 S HN 0.249 nan 8.310 nan 0.000 0.488 247 N N 1.196 119.852 118.700 -0.073 0.000 2.368 247 N HA 0.361 5.101 4.740 0.000 0.000 0.178 247 N C 0.652 175.853 175.510 -0.515 0.000 1.076 247 N CA 0.891 53.833 53.050 -0.179 0.000 0.889 247 N CB 1.116 39.528 38.487 -0.125 0.000 1.040 247 N HN 0.618 nan 8.380 nan 0.000 0.463 248 G N -1.038 107.257 108.800 -0.842 0.000 2.664 248 G HA2 0.138 4.098 3.960 0.000 0.000 0.303 248 G HA3 0.138 4.098 3.960 0.000 0.000 0.303 248 G C -1.416 172.534 174.900 -1.584 0.000 1.243 248 G CA -0.462 43.438 45.100 -1.999 0.000 0.826 248 G HN -0.137 nan 8.290 nan 0.000 0.498 249 Q N 0.361 119.122 119.800 -1.731 0.000 2.304 249 Q HA 0.412 4.752 4.340 0.000 0.000 0.315 249 Q C 0.312 176.182 176.000 -0.218 0.000 1.075 249 Q CA 0.792 56.242 55.803 -0.589 0.000 0.988 249 Q CB 0.829 29.426 28.738 -0.234 0.000 1.146 249 Q HN 0.881 nan 8.270 nan 0.000 0.383 250 A N 2.695 125.497 122.820 -0.030 0.000 2.443 250 A HA 0.688 5.008 4.320 0.000 0.000 0.278 250 A C -0.800 176.351 177.584 -0.722 0.000 1.252 250 A CA -0.446 51.449 52.037 -0.237 0.000 0.816 250 A CB 1.783 20.755 19.000 -0.048 0.000 1.369 250 A HN 0.569 nan 8.150 nan 0.000 0.446 251 S N -1.037 114.275 115.700 -0.646 0.000 2.472 251 S HA 0.733 5.203 4.470 0.000 0.000 0.303 251 S C -1.704 172.577 174.600 -0.532 0.000 1.099 251 S CA -0.304 57.572 58.200 -0.541 0.000 1.077 251 S CB 0.213 63.445 63.200 0.052 0.000 1.031 251 S HN 0.421 nan 8.310 nan 0.000 0.487 252 Y N 2.364 122.763 120.300 0.165 0.000 2.391 252 Y HA 0.600 5.150 4.550 0.000 0.000 0.341 252 Y C 0.159 176.040 175.900 -0.032 0.000 0.965 252 Y CA -1.034 57.116 58.100 0.084 0.000 1.067 252 Y CB 1.589 39.989 38.460 -0.101 0.000 1.199 252 Y HN 0.381 nan 8.280 nan 0.000 0.450 253 K N 3.331 123.809 120.400 0.130 0.000 2.435 253 K HA 0.680 5.000 4.320 0.000 0.000 0.251 253 K C -1.428 175.008 176.600 -0.274 0.000 0.954 253 K CA -0.843 55.297 56.287 -0.245 0.000 0.820 253 K CB 2.918 35.065 32.500 -0.589 0.000 1.292 253 K HN 0.589 nan 8.250 nan 0.000 0.436 254 I N 2.401 122.655 120.570 -0.527 0.000 2.404 254 I HA 0.386 4.557 4.170 0.000 0.000 0.293 254 I C -0.988 174.812 176.117 -0.530 0.000 0.992 254 I CA -0.721 60.317 61.300 -0.437 0.000 1.149 254 I CB 0.798 38.409 38.000 -0.647 0.000 1.315 254 I HN 0.339 nan 8.210 nan 0.000 0.446 255 F N 4.750 124.623 119.950 -0.127 0.000 2.508 255 F HA 0.500 5.027 4.527 0.000 0.000 0.325 255 F C 0.098 175.838 175.800 -0.101 0.000 1.090 255 F CA -0.810 57.126 58.000 -0.107 0.000 0.945 255 F CB 1.718 40.671 39.000 -0.078 0.000 1.156 255 F HN 0.273 nan 8.300 nan 0.000 0.463 256 K N 5.310 125.715 120.400 0.008 0.000 2.274 256 K HA 0.709 5.029 4.320 0.000 0.000 0.262 256 K C -1.185 175.278 176.600 -0.228 0.000 0.961 256 K CA -0.614 55.513 56.287 -0.267 0.000 0.833 256 K CB 1.002 33.386 32.500 -0.193 0.000 1.102 256 K HN 0.805 nan 8.250 nan 0.000 0.436 257 M N 1.675 121.078 119.600 -0.327 0.000 2.550 257 M HA 0.501 4.982 4.480 0.000 0.000 0.292 257 M C -1.404 174.756 176.300 -0.234 0.000 1.221 257 M CA -0.829 54.344 55.300 -0.211 0.000 0.873 257 M CB 2.210 34.731 32.600 -0.133 0.000 1.727 257 M HN 0.470 nan 8.290 nan 0.000 0.459 258 E N 1.048 121.125 120.200 -0.205 0.000 2.260 258 E HA 0.385 4.736 4.350 0.000 0.000 0.266 258 E C -1.261 175.140 176.600 -0.333 0.000 0.887 258 E CA -0.793 55.472 56.400 -0.225 0.000 0.777 258 E CB 2.108 31.705 29.700 -0.172 0.000 1.205 258 E HN 0.720 nan 8.360 nan 0.000 0.414 259 K N 1.403 121.453 120.400 -0.583 0.000 3.096 259 K HA -0.257 4.063 4.320 0.000 0.000 0.266 259 K C 0.611 176.781 176.600 -0.716 0.000 1.043 259 K CA 0.534 56.117 56.287 -1.172 0.000 0.758 259 K CB -1.556 30.515 32.500 -0.716 0.000 1.260 259 K HN 1.106 nan 8.250 nan 0.000 0.481 260 G N 0.541 109.124 108.800 -0.362 0.000 2.187 260 G HA2 -0.390 3.570 3.960 0.000 0.000 0.261 260 G HA3 -0.390 3.570 3.960 0.000 0.000 0.261 260 G C -0.080 174.758 174.900 -0.104 0.000 1.000 260 G CA 1.106 46.152 45.100 -0.090 0.000 0.718 260 G HN 0.453 nan 8.290 nan 0.000 0.519 261 K N 0.213 120.525 120.400 -0.146 0.000 2.292 261 K HA 0.586 4.906 4.320 0.000 0.000 0.257 261 K C 0.359 176.905 176.600 -0.090 0.000 0.940 261 K CA -0.895 55.330 56.287 -0.104 0.000 0.811 261 K CB 1.687 34.123 32.500 -0.106 0.000 1.120 261 K HN 0.009 nan 8.250 nan 0.000 0.428 262 V N 5.713 125.596 119.914 -0.053 0.000 2.425 262 V HA -0.032 4.088 4.120 0.000 0.000 0.276 262 V C 1.189 177.265 176.094 -0.030 0.000 1.017 262 V CA 0.035 62.326 62.300 -0.014 0.000 1.062 262 V CB 0.566 32.422 31.823 0.055 0.000 0.997 262 V HN 0.748 nan 8.190 nan 0.000 0.476 263 V N 1.718 121.600 119.914 -0.052 0.000 3.644 263 V HA 0.437 4.558 4.120 0.000 0.000 0.267 263 V C 0.498 176.564 176.094 -0.048 0.000 1.277 263 V CA 0.481 62.748 62.300 -0.055 0.000 1.096 263 V CB -0.260 31.520 31.823 -0.072 0.000 0.828 263 V HN 0.781 nan 8.190 nan 0.000 0.446 264 K N 0.658 121.029 120.400 -0.047 0.000 2.589 264 K HA 0.554 4.874 4.320 0.000 0.000 0.265 264 K C -1.328 175.202 176.600 -0.115 0.000 0.935 264 K CA 0.366 56.613 56.287 -0.068 0.000 0.850 264 K CB 2.186 34.655 32.500 -0.052 0.000 1.372 264 K HN 0.462 nan 8.250 nan 0.000 0.420 265 S N 0.852 116.428 115.700 -0.208 0.000 2.564 265 S HA 0.789 5.260 4.470 0.000 0.000 0.274 265 S C -1.373 172.987 174.600 -0.399 0.000 1.124 265 S CA -0.678 57.261 58.200 -0.436 0.000 0.869 265 S CB 2.061 64.858 63.200 -0.671 0.000 1.105 265 S HN 0.244 nan 8.310 nan 0.000 0.472 266 V N 1.583 121.211 119.914 -0.478 0.000 2.733 266 V HA 0.514 4.634 4.120 0.000 0.000 0.306 266 V C -0.625 175.223 176.094 -0.410 0.000 1.084 266 V CA -0.612 61.484 62.300 -0.340 0.000 0.905 266 V CB 1.788 33.500 31.823 -0.185 0.000 1.010 266 V HN 1.034 nan 8.190 nan 0.000 0.424 267 E N 4.086 124.092 120.200 -0.323 0.000 2.200 267 E HA 0.481 4.831 4.350 0.000 0.000 0.283 267 E C -0.857 175.610 176.600 -0.221 0.000 1.015 267 E CA -0.610 55.613 56.400 -0.296 0.000 0.819 267 E CB 1.092 30.636 29.700 -0.260 0.000 1.081 267 E HN 0.602 nan 8.360 nan 0.000 0.397 268 L N 3.978 125.026 121.223 -0.291 0.000 2.455 268 L HA 0.034 4.374 4.340 0.000 0.000 0.272 268 L C 0.496 177.322 176.870 -0.073 0.000 1.174 268 L CA 0.064 54.682 54.840 -0.370 0.000 0.869 268 L CB 0.241 42.014 42.059 -0.477 0.000 1.130 268 L HN 0.584 nan 8.230 nan 0.000 0.474 269 D N 3.787 124.210 120.400 0.039 0.000 2.639 269 D HA 0.296 4.936 4.640 0.000 0.000 0.233 269 D C -0.155 176.173 176.300 0.047 0.000 1.161 269 D CA -0.204 53.841 54.000 0.075 0.000 1.003 269 D CB 0.599 41.461 40.800 0.103 0.000 1.034 269 D HN 0.505 nan 8.370 nan 0.000 0.514 270 A N 4.015 126.876 122.820 0.068 0.000 2.923 270 A HA 0.409 4.729 4.320 0.000 0.000 0.343 270 A C -2.458 175.301 177.584 0.290 0.000 1.199 270 A CA -1.265 50.764 52.037 -0.013 0.000 0.878 270 A CB 0.441 19.401 19.000 -0.067 0.000 1.104 270 A HN 0.286 nan 8.150 nan 0.000 0.483 271 P HA 0.081 nan 4.420 nan 0.000 0.271 271 P C 0.190 177.792 177.300 0.504 0.000 1.220 271 P CA 0.451 63.762 63.100 0.351 0.000 0.768 271 P CB 0.866 32.702 31.700 0.226 0.000 0.848 272 N N 0.523 119.565 118.700 0.569 0.000 2.965 272 N HA -0.200 4.540 4.740 0.000 0.000 0.232 272 N C -0.997 174.769 175.510 0.427 0.000 0.913 272 N CA 1.139 54.459 53.050 0.451 0.000 0.981 272 N CB -1.900 36.710 38.487 0.205 0.000 1.077 272 N HN 0.359 nan 8.380 nan 0.000 0.589 273 Y N 0.452 121.023 120.300 0.451 0.000 2.403 273 Y HA 0.573 5.123 4.550 0.000 0.000 0.323 273 Y C 0.772 176.989 175.900 0.528 0.000 1.226 273 Y CA -0.333 58.013 58.100 0.410 0.000 1.235 273 Y CB 1.091 39.779 38.460 0.381 0.000 1.248 273 Y HN 0.097 nan 8.280 nan 0.000 0.489 274 H N 2.258 121.448 119.070 0.201 0.000 3.096 274 H HA 0.273 4.829 4.556 0.000 0.000 0.335 274 H C -2.001 173.138 175.328 -0.314 0.000 0.990 274 H CA -0.572 55.575 56.048 0.166 0.000 1.393 274 H CB 0.654 30.675 29.762 0.432 0.000 1.742 274 H HN 0.646 nan 8.280 nan 0.000 0.501 275 Y N 2.766 122.606 120.300 -0.765 0.000 2.352 275 Y HA 0.430 4.980 4.550 0.000 0.000 0.339 275 Y C 0.092 175.844 175.900 -0.247 0.000 0.992 275 Y CA -0.510 57.301 58.100 -0.481 0.000 1.100 275 Y CB 1.994 40.105 38.460 -0.581 0.000 1.192 275 Y HN 0.590 nan 8.280 nan 0.000 0.458 276 E N 0.871 121.098 120.200 0.046 0.000 2.380 276 E HA 0.247 4.597 4.350 0.000 0.000 0.281 276 E C -1.293 175.361 176.600 0.090 0.000 0.999 276 E CA -0.873 55.582 56.400 0.092 0.000 0.800 276 E CB 1.470 31.234 29.700 0.106 0.000 1.228 276 E HN 0.693 nan 8.360 nan 0.000 0.436 277 E N 0.118 120.386 120.200 0.114 0.000 2.228 277 E HA -0.253 4.097 4.350 0.000 0.000 0.213 277 E C -0.750 175.906 176.600 0.094 0.000 1.282 277 E CA 0.218 56.679 56.400 0.102 0.000 0.707 277 E CB -1.905 27.827 29.700 0.054 0.000 1.150 277 E HN 0.349 nan 8.360 nan 0.000 0.362 278 c N 1.035 119.712 118.600 0.127 0.000 2.657 278 c HA 0.150 4.720 4.570 0.000 0.000 0.420 278 c C 1.249 175.427 174.090 0.147 0.000 1.323 278 c CA -0.138 56.280 56.329 0.148 0.000 1.894 278 c CB 0.502 43.124 42.510 0.186 0.000 2.681 278 c HN 0.382 nan 8.230 nan 0.000 0.613 279 S N 1.803 117.601 115.700 0.164 0.000 2.520 279 S HA 0.381 4.851 4.470 0.000 0.000 0.324 279 S C -0.437 174.293 174.600 0.216 0.000 1.069 279 S CA -0.441 57.871 58.200 0.186 0.000 1.121 279 S CB 0.259 63.570 63.200 0.184 0.000 0.971 279 S HN 0.830 nan 8.310 nan 0.000 0.463 280 c N 4.125 122.849 118.600 0.207 0.000 2.382 280 c HA 0.792 5.362 4.570 0.000 0.000 0.327 280 c C -0.333 173.895 174.090 0.230 0.000 1.250 280 c CA -1.156 55.265 56.329 0.154 0.000 1.707 280 c CB -0.828 41.756 42.510 0.123 0.000 2.272 280 c HN 0.899 nan 8.230 nan 0.000 0.506 281 Y N 1.501 121.874 120.300 0.121 0.000 2.570 281 Y HA 0.877 5.427 4.550 0.000 0.000 0.345 281 Y C -3.044 172.882 175.900 0.043 0.000 1.014 281 Y CA -3.432 54.755 58.100 0.145 0.000 1.063 281 Y CB 0.920 39.543 38.460 0.271 0.000 1.272 281 Y HN 0.431 nan 8.280 nan 0.000 0.477 282 P HA 0.258 nan 4.420 nan 0.000 0.296 282 P C -1.459 175.881 177.300 0.067 0.000 1.301 282 P CA -0.382 62.720 63.100 0.003 0.000 0.862 282 P CB 2.044 33.773 31.700 0.048 0.000 1.046 283 N N 2.021 120.690 118.700 -0.052 0.000 2.478 283 N HA 0.296 5.037 4.740 0.000 0.000 0.291 283 N C -0.328 175.134 175.510 -0.080 0.000 1.090 283 N CA -0.143 52.891 53.050 -0.027 0.000 0.911 283 N CB 1.638 40.132 38.487 0.012 0.000 1.546 283 N HN 0.490 nan 8.380 nan 0.000 0.500 284 A N 2.460 125.246 122.820 -0.057 0.000 2.745 284 A HA -0.111 4.209 4.320 0.000 0.000 0.296 284 A C 1.292 178.838 177.584 -0.064 0.000 1.500 284 A CA 2.015 54.018 52.037 -0.057 0.000 0.766 284 A CB -2.140 16.821 19.000 -0.065 0.000 1.030 284 A HN 1.974 nan 8.150 nan 0.000 0.489 285 G N -2.264 106.498 108.800 -0.062 0.000 2.162 285 G HA2 -0.205 3.755 3.960 0.000 0.000 0.260 285 G HA3 -0.205 3.755 3.960 0.000 0.000 0.260 285 G C -0.203 174.616 174.900 -0.135 0.000 0.976 285 G CA 0.958 46.017 45.100 -0.067 0.000 0.655 285 G HN 1.340 nan 8.290 nan 0.000 0.533 286 E N -0.872 119.215 120.200 -0.189 0.000 2.317 286 E HA 0.629 4.979 4.350 0.000 0.000 0.270 286 E C -0.720 175.625 176.600 -0.426 0.000 0.885 286 E CA -1.113 55.107 56.400 -0.301 0.000 0.760 286 E CB 1.718 31.278 29.700 -0.234 0.000 1.227 286 E HN 0.123 nan 8.360 nan 0.000 0.434 287 I N 1.105 121.259 120.570 -0.694 0.000 2.428 287 I HA 0.229 4.399 4.170 0.000 0.000 0.296 287 I C 0.112 175.747 176.117 -0.802 0.000 0.985 287 I CA 0.011 60.832 61.300 -0.797 0.000 1.260 287 I CB 1.630 38.996 38.000 -1.056 0.000 1.389 287 I HN 0.306 nan 8.210 nan 0.000 0.484 288 T N 4.587 118.702 114.554 -0.733 0.000 2.847 288 T HA 0.423 4.773 4.350 0.000 0.000 0.291 288 T C -1.030 173.428 174.700 -0.403 0.000 0.998 288 T CA -0.332 61.396 62.100 -0.620 0.000 0.967 288 T CB 0.583 68.912 68.868 -0.899 0.000 0.954 288 T HN 0.533 nan 8.240 nan 0.000 0.441 289 c N 3.578 122.156 118.600 -0.036 0.000 2.322 289 c HA 0.738 5.309 4.570 0.000 0.000 0.324 289 c C 0.211 174.472 174.090 0.285 0.000 1.284 289 c CA -0.869 55.545 56.329 0.142 0.000 1.606 289 c CB 0.536 43.178 42.510 0.219 0.000 2.251 289 c HN 0.658 nan 8.230 nan 0.000 0.502 290 V N 3.154 123.223 119.914 0.259 0.000 2.384 290 V HA 0.499 4.619 4.120 0.000 0.000 0.287 290 V C 0.201 176.388 176.094 0.155 0.000 1.020 290 V CA -0.085 62.363 62.300 0.247 0.000 0.850 290 V CB 0.875 32.830 31.823 0.219 0.000 0.987 290 V HN 1.161 nan 8.190 nan 0.000 0.436 291 c N 3.742 122.397 118.600 0.092 0.000 3.156 291 c HA 0.739 5.309 4.570 0.000 0.000 0.376 291 c C 0.181 174.239 174.090 -0.054 0.000 2.688 291 c CA -1.011 55.340 56.329 0.037 0.000 1.735 291 c CB 1.467 44.034 42.510 0.095 0.000 2.823 291 c HN 0.885 nan 8.230 nan 0.000 0.483 292 R N 1.120 121.587 120.500 -0.055 0.000 2.437 292 R HA 0.418 4.759 4.340 0.000 0.000 0.310 292 R C -1.820 174.477 176.300 -0.006 0.000 0.955 292 R CA -0.046 56.022 56.100 -0.053 0.000 0.851 292 R CB 1.047 31.313 30.300 -0.056 0.000 1.161 292 R HN 0.821 nan 8.270 nan 0.000 0.446 293 D N 3.090 123.503 120.400 0.022 0.000 2.373 293 D HA 0.096 4.736 4.640 0.000 0.000 0.227 293 D C -0.273 176.113 176.300 0.144 0.000 1.091 293 D CA -0.212 53.886 54.000 0.164 0.000 0.840 293 D CB 1.340 42.237 40.800 0.163 0.000 1.060 293 D HN 0.670 nan 8.370 nan 0.000 0.502 294 N N 3.117 121.953 118.700 0.228 0.000 2.299 294 N HA 0.037 4.777 4.740 0.000 0.000 0.187 294 N C 0.873 176.331 175.510 -0.088 0.000 1.099 294 N CA -0.107 52.974 53.050 0.051 0.000 0.867 294 N CB 0.222 38.804 38.487 0.159 0.000 0.974 294 N HN 0.476 nan 8.380 nan 0.000 0.477 295 W N 1.089 122.010 121.300 -0.633 0.000 2.587 295 W HA 0.111 4.771 4.660 0.000 0.000 0.307 295 W C -0.119 176.258 176.519 -0.236 0.000 1.138 295 W CA 1.589 58.575 57.345 -0.599 0.000 1.450 295 W CB -0.504 28.374 29.460 -0.970 0.000 1.149 295 W HN 0.266 nan 8.180 nan 0.000 0.512 296 H N -1.380 117.524 119.070 -0.276 0.000 3.083 296 H HA 0.570 5.126 4.556 0.000 0.000 0.217 296 H C -0.506 174.620 175.328 -0.336 0.000 1.397 296 H CA -1.127 54.699 56.048 -0.371 0.000 1.248 296 H CB -0.216 29.154 29.762 -0.653 0.000 2.199 296 H HN 0.099 nan 8.280 nan 0.000 0.521 297 G N -0.424 108.357 108.800 -0.032 0.000 2.733 297 G HA2 0.424 4.384 3.960 0.000 0.000 0.289 297 G HA3 0.424 4.384 3.960 0.000 0.000 0.289 297 G C -0.073 174.777 174.900 -0.083 0.000 1.473 297 G CA -0.677 44.361 45.100 -0.102 0.000 1.123 297 G HN 0.174 nan 8.290 nan 0.000 0.544 298 S N 1.236 116.824 115.700 -0.187 0.000 2.548 298 S HA 0.066 4.536 4.470 0.000 0.000 0.215 298 S C 0.956 175.487 174.600 -0.116 0.000 0.976 298 S CA -0.225 57.859 58.200 -0.194 0.000 0.908 298 S CB -0.093 62.867 63.200 -0.399 0.000 0.781 298 S HN 0.813 nan 8.310 nan 0.000 0.519 299 N N 1.415 120.082 118.700 -0.056 0.000 2.362 299 N HA 0.311 5.051 4.740 0.000 0.000 0.299 299 N C -1.038 174.530 175.510 0.096 0.000 1.170 299 N CA -0.802 52.296 53.050 0.080 0.000 0.825 299 N CB 1.034 39.609 38.487 0.147 0.000 1.299 299 N HN -0.045 nan 8.380 nan 0.000 0.502 300 R N 0.402 120.920 120.500 0.030 0.000 2.308 300 R HA 0.376 4.716 4.340 0.000 0.000 0.305 300 R C -1.990 174.139 176.300 -0.285 0.000 1.053 300 R CA -1.332 54.718 56.100 -0.084 0.000 0.957 300 R CB 0.948 31.207 30.300 -0.068 0.000 1.022 300 R HN 0.527 nan 8.270 nan 0.000 0.461 301 P HA 0.196 nan 4.420 nan 0.000 0.278 301 P C -0.849 176.228 177.300 -0.372 0.000 1.258 301 P CA -0.313 61.989 63.100 -1.331 0.000 0.811 301 P CB 0.914 31.562 31.700 -1.754 0.000 1.063 302 W N -0.912 120.258 121.300 -0.216 0.000 3.074 302 W HA 0.612 5.272 4.660 0.000 0.000 0.332 302 W C -2.439 174.277 176.519 0.330 0.000 1.253 302 W CA -1.150 56.272 57.345 0.129 0.000 1.180 302 W CB 0.745 30.292 29.460 0.144 0.000 1.445 302 W HN 0.052 nan 8.180 nan 0.000 0.573 303 V N 1.735 122.084 119.914 0.725 0.000 2.932 303 V HA 0.587 4.707 4.120 0.000 0.000 0.307 303 V C -0.406 176.021 176.094 0.555 0.000 1.147 303 V CA -0.845 61.774 62.300 0.531 0.000 0.951 303 V CB 1.353 33.312 31.823 0.226 0.000 1.031 303 V HN 0.695 nan 8.190 nan 0.000 0.426 304 S N 3.097 119.124 115.700 0.543 0.000 2.547 304 S HA 0.966 5.436 4.470 0.000 0.000 0.281 304 S C -1.045 173.690 174.600 0.224 0.000 1.118 304 S CA -0.679 57.626 58.200 0.175 0.000 0.947 304 S CB 2.001 65.305 63.200 0.172 0.000 1.053 304 S HN 1.205 nan 8.310 nan 0.000 0.482 305 F N -0.170 119.805 119.950 0.041 0.000 2.685 305 F HA 0.762 5.289 4.527 0.000 0.000 0.315 305 F C -0.483 175.266 175.800 -0.086 0.000 1.126 305 F CA -1.191 56.824 58.000 0.025 0.000 0.950 305 F CB 0.486 39.525 39.000 0.065 0.000 1.360 305 F HN 0.615 nan 8.300 nan 0.000 0.469 309 N N 0.626 119.441 118.700 0.191 0.000 2.235 309 N HA 0.149 4.889 4.740 0.000 0.000 0.231 309 N C -0.173 175.408 175.510 0.118 0.000 1.177 309 N CA 0.157 53.289 53.050 0.137 0.000 0.874 309 N CB 0.993 39.527 38.487 0.078 0.000 1.097 309 N HN 0.050 nan 8.380 nan 0.000 0.518 310 L N 0.553 121.877 121.223 0.170 0.000 4.232 310 L HA -0.240 4.100 4.340 0.000 0.000 0.415 310 L C -0.202 176.753 176.870 0.142 0.000 1.168 310 L CA 0.783 55.673 54.840 0.083 0.000 0.966 310 L CB -2.343 39.691 42.059 -0.041 0.000 2.052 310 L HN 0.235 nan 8.230 nan 0.000 0.887 311 E N -0.115 120.167 120.200 0.137 0.000 2.259 311 E HA 0.453 4.803 4.350 0.000 0.000 0.281 311 E C -0.052 176.645 176.600 0.161 0.000 1.037 311 E CA -0.237 56.195 56.400 0.052 0.000 0.854 311 E CB 0.659 30.368 29.700 0.014 0.000 1.051 311 E HN 0.387 nan 8.360 nan 0.000 0.409 312 Y N 0.166 120.520 120.300 0.090 0.000 2.693 312 Y HA 0.600 5.151 4.550 0.000 0.000 0.331 312 Y C -0.637 175.341 175.900 0.129 0.000 1.092 312 Y CA -1.235 56.959 58.100 0.156 0.000 1.131 312 Y CB 1.318 39.856 38.460 0.131 0.000 1.318 312 Y HN 0.284 nan 8.280 nan 0.000 0.510 313 Q N 1.555 121.646 119.800 0.485 0.000 2.340 313 Q HA 0.666 5.006 4.340 0.000 0.000 0.276 313 Q C -1.427 174.758 176.000 0.308 0.000 1.048 313 Q CA -0.934 55.094 55.803 0.376 0.000 0.832 313 Q CB 3.485 32.484 28.738 0.435 0.000 1.373 313 Q HN 0.809 nan 8.270 nan 0.000 0.409 314 I N -2.179 118.359 120.570 -0.053 0.000 2.934 314 I HA 1.020 5.191 4.170 0.000 0.000 0.306 314 I C -0.091 175.510 176.117 -0.861 0.000 1.110 314 I CA -0.875 60.134 61.300 -0.485 0.000 1.019 314 I CB 2.437 40.283 38.000 -0.257 0.000 1.227 314 I HN 0.695 nan 8.210 nan 0.000 0.434 315 G N 1.759 109.836 108.800 -1.205 0.000 2.321 315 G HA2 0.462 4.423 3.960 0.000 0.000 0.296 315 G HA3 0.462 4.423 3.960 0.000 0.000 0.296 315 G C -2.541 171.858 174.900 -0.835 0.000 1.287 315 G CA -0.623 44.033 45.100 -0.741 0.000 0.846 315 G HN 0.574 nan 8.290 nan 0.000 0.508 316 Y N -0.496 119.579 120.300 -0.374 0.000 2.499 316 Y HA 0.595 5.145 4.550 0.000 0.000 0.347 316 Y C 0.821 176.699 175.900 -0.037 0.000 0.987 316 Y CA -0.854 57.130 58.100 -0.194 0.000 1.044 316 Y CB 1.969 40.266 38.460 -0.271 0.000 1.245 316 Y HN 0.463 nan 8.280 nan 0.000 0.461 317 I N 3.016 123.605 120.570 0.032 0.000 2.664 317 I HA -0.149 4.021 4.170 0.000 0.000 0.284 317 I C 0.541 176.603 176.117 -0.091 0.000 1.154 317 I CA 0.261 61.419 61.300 -0.236 0.000 1.402 317 I CB 0.296 38.168 38.000 -0.213 0.000 1.395 317 I HN 0.834 nan 8.210 nan 0.000 0.545 318 c N 3.352 121.876 118.600 -0.127 0.000 2.446 318 c HA -0.083 4.487 4.570 0.000 0.000 0.279 318 c C 1.845 175.905 174.090 -0.051 0.000 1.366 318 c CA -0.054 56.243 56.329 -0.053 0.000 1.763 318 c CB -1.047 41.436 42.510 -0.044 0.000 1.929 318 c HN 0.877 nan 8.230 nan 0.000 0.509 319 S N 1.007 116.656 115.700 -0.086 0.000 2.571 319 S HA 0.173 4.644 4.470 0.000 0.000 0.298 319 S C 1.280 175.767 174.600 -0.187 0.000 1.280 319 S CA 0.609 58.735 58.200 -0.123 0.000 1.052 319 S CB 0.405 63.522 63.200 -0.138 0.000 0.799 319 S HN 0.647 nan 8.310 nan 0.000 0.501 320 G N 3.010 111.648 108.800 -0.270 0.000 3.026 320 G HA2 0.203 4.163 3.960 0.000 0.000 0.208 320 G HA3 0.203 4.163 3.960 0.000 0.000 0.208 320 G C 0.063 174.470 174.900 -0.821 0.000 1.169 320 G CA -0.124 44.658 45.100 -0.530 0.000 0.788 320 G HN 0.637 nan 8.290 nan 0.000 0.533 321 V N 2.458 122.066 119.914 -0.509 0.000 2.184 321 V HA 0.284 4.404 4.120 0.000 0.000 0.262 321 V C -0.103 175.799 176.094 -0.322 0.000 1.209 321 V CA -1.098 60.965 62.300 -0.396 0.000 1.070 321 V CB -0.992 30.687 31.823 -0.239 0.000 1.244 321 V HN 0.260 nan 8.190 nan 0.000 0.477 322 F N 1.601 121.502 119.950 -0.081 0.000 2.623 322 F HA 0.124 4.651 4.527 0.000 0.000 0.386 322 F C 1.673 177.405 175.800 -0.112 0.000 1.068 322 F CA 0.549 58.497 58.000 -0.087 0.000 1.265 322 F CB 0.554 39.514 39.000 -0.067 0.000 1.026 322 F HN 0.454 nan 8.300 nan 0.000 0.568 323 G N 1.353 110.197 108.800 0.074 0.000 2.719 323 G HA2 -0.073 3.887 3.960 0.000 0.000 0.211 323 G HA3 -0.073 3.887 3.960 0.000 0.000 0.211 323 G C 0.224 175.101 174.900 -0.039 0.000 1.140 323 G CA -0.047 45.023 45.100 -0.051 0.000 0.790 323 G HN 0.541 nan 8.290 nan 0.000 0.529 324 D N 0.318 120.719 120.400 0.001 0.000 2.384 324 D HA 0.163 4.803 4.640 0.000 0.000 0.244 324 D C -0.352 175.961 176.300 0.021 0.000 1.251 324 D CA -0.153 53.843 54.000 -0.007 0.000 0.961 324 D CB 0.538 41.328 40.800 -0.016 0.000 1.116 324 D HN 0.129 nan 8.370 nan 0.000 0.484 325 N N 0.760 119.482 118.700 0.037 0.000 2.542 325 N HA 0.209 4.949 4.740 0.000 0.000 0.288 325 N C -2.991 172.596 175.510 0.129 0.000 1.115 325 N CA -1.252 51.849 53.050 0.086 0.000 0.924 325 N CB 2.392 40.949 38.487 0.117 0.000 1.526 325 N HN 0.127 nan 8.380 nan 0.000 0.515 326 P HA 0.224 nan 4.420 nan 0.000 0.275 326 P C -0.834 176.497 177.300 0.052 0.000 1.270 326 P CA 0.069 63.234 63.100 0.110 0.000 0.791 326 P CB 1.081 32.850 31.700 0.116 0.000 1.089 327 R N -2.607 117.913 120.500 0.034 0.000 2.765 327 R HA 0.523 4.863 4.340 0.000 0.000 0.277 327 R C -3.187 173.122 176.300 0.015 0.000 1.028 327 R CA -1.692 54.402 56.100 -0.010 0.000 0.860 327 R CB 0.511 30.845 30.300 0.056 0.000 1.270 327 R HN 0.180 nan 8.270 nan 0.000 0.484 328 P HA 0.173 nan 4.420 nan 0.000 0.284 328 P C -0.941 176.481 177.300 0.203 0.000 1.292 328 P CA -0.609 62.522 63.100 0.052 0.000 0.800 328 P CB 0.585 32.264 31.700 -0.035 0.000 1.188 329 N N 0.699 119.492 118.700 0.155 0.000 2.479 329 N HA 0.045 4.785 4.740 0.000 0.000 0.257 329 N C -0.025 175.594 175.510 0.182 0.000 1.232 329 N CA 0.254 53.384 53.050 0.134 0.000 0.920 329 N CB -0.179 38.352 38.487 0.073 0.000 1.105 329 N HN 0.354 nan 8.380 nan 0.000 0.444 330 D N 0.352 120.779 120.400 0.045 0.000 2.548 330 D HA 0.228 4.868 4.640 0.000 0.000 0.231 330 D C 0.882 177.119 176.300 -0.105 0.000 1.142 330 D CA 0.861 54.754 54.000 -0.179 0.000 0.866 330 D CB 0.652 41.344 40.800 -0.181 0.000 1.190 330 D HN 0.623 nan 8.370 nan 0.000 0.469 331 G N 0.318 108.987 108.800 -0.218 0.000 2.500 331 G HA2 0.243 4.203 3.960 0.000 0.000 0.299 331 G HA3 0.243 4.203 3.960 0.000 0.000 0.299 331 G C -1.012 173.844 174.900 -0.074 0.000 1.242 331 G CA -0.682 44.386 45.100 -0.054 0.000 0.859 331 G HN 0.309 nan 8.290 nan 0.000 0.481 332 T N 1.181 115.746 114.554 0.019 0.000 2.793 332 T HA 0.463 4.813 4.350 0.000 0.000 0.289 332 T C 0.937 175.704 174.700 0.112 0.000 0.956 332 T CA 0.817 62.928 62.100 0.020 0.000 1.177 332 T CB 0.471 69.347 68.868 0.014 0.000 0.897 332 T HN 0.921 nan 8.240 nan 0.000 0.533 340 P HA 0.375 nan 4.420 nan 0.000 0.271 340 P C -0.187 176.651 177.300 -0.769 0.000 1.220 340 P CA -0.262 62.025 63.100 -1.356 0.000 0.768 340 P CB 1.329 32.239 31.700 -1.316 0.000 0.848 341 V N 3.902 123.484 119.914 -0.553 0.000 2.368 341 V HA 0.146 4.266 4.120 0.000 0.000 0.266 341 V C 1.047 176.885 176.094 -0.428 0.000 1.045 341 V CA -0.144 61.884 62.300 -0.454 0.000 0.899 341 V CB 0.305 31.829 31.823 -0.498 0.000 1.006 341 V HN 0.667 nan 8.190 nan 0.000 0.470 345 G N 0.229 108.975 108.800 -0.090 0.000 2.789 345 G HA2 0.264 4.224 3.960 0.000 0.000 0.218 345 G HA3 0.264 4.224 3.960 0.000 0.000 0.218 345 G C 0.854 175.764 174.900 0.017 0.000 0.980 345 G CA 0.177 45.244 45.100 -0.056 0.000 0.848 345 G HN 1.326 nan 8.290 nan 0.000 0.591 346 A N -0.833 122.015 122.820 0.048 0.000 2.225 346 A HA 0.439 4.760 4.320 0.000 0.000 0.215 346 A C 0.934 178.630 177.584 0.187 0.000 1.164 346 A CA 2.018 54.115 52.037 0.100 0.000 0.710 346 A CB -0.144 18.907 19.000 0.085 0.000 0.780 346 A HN 1.299 nan 8.150 nan 0.000 0.473 347 Y N -2.499 117.818 120.300 0.028 0.000 3.326 347 Y HA 0.547 5.097 4.550 0.000 0.000 0.269 347 Y C 0.540 176.475 175.900 0.059 0.000 2.118 347 Y CA -0.182 57.947 58.100 0.049 0.000 0.942 347 Y CB 0.282 38.773 38.460 0.052 0.000 1.585 347 Y HN 0.456 nan 8.280 nan 0.000 0.542 348 G N 0.203 108.738 108.800 -0.442 0.000 2.345 348 G HA2 0.439 4.399 3.960 0.000 0.000 0.285 348 G HA3 0.439 4.399 3.960 0.000 0.000 0.285 348 G C -2.384 172.301 174.900 -0.358 0.000 1.297 348 G CA -0.047 44.884 45.100 -0.282 0.000 0.875 348 G HN 1.227 nan 8.290 nan 0.000 0.506 349 V N -0.473 119.335 119.914 -0.177 0.000 3.204 349 V HA 0.751 4.871 4.120 0.000 0.000 0.298 349 V C -0.676 175.251 176.094 -0.278 0.000 1.328 349 V CA -0.693 61.528 62.300 -0.132 0.000 1.035 349 V CB 2.001 33.865 31.823 0.068 0.000 1.095 349 V HN 1.085 nan 8.190 nan 0.000 0.442 350 K N 2.686 122.667 120.400 -0.697 0.000 2.368 350 K HA 0.642 4.962 4.320 0.000 0.000 0.282 350 K C -0.006 176.461 176.600 -0.221 0.000 1.035 350 K CA 0.717 56.656 56.287 -0.580 0.000 0.973 350 K CB 0.875 32.773 32.500 -1.003 0.000 0.957 350 K HN 1.046 nan 8.250 nan 0.000 0.474 351 G N 2.575 111.323 108.800 -0.087 0.000 3.021 351 G HA2 0.702 4.662 3.960 0.000 0.000 0.290 351 G HA3 0.702 4.662 3.960 0.000 0.000 0.290 351 G C -1.466 173.492 174.900 0.097 0.000 1.291 351 G CA -0.824 44.285 45.100 0.015 0.000 0.834 351 G HN 0.655 nan 8.290 nan 0.000 0.564 352 F N -2.460 117.404 119.950 -0.144 0.000 2.877 352 F HA 0.873 5.401 4.527 0.000 0.000 0.319 352 F C -0.764 174.923 175.800 -0.189 0.000 1.174 352 F CA -1.399 56.493 58.000 -0.179 0.000 0.903 352 F CB 1.475 40.291 39.000 -0.308 0.000 1.357 352 F HN 0.638 nan 8.300 nan 0.000 0.472 353 S N 0.074 115.625 115.700 -0.249 0.000 2.558 353 S HA 0.629 5.099 4.470 0.000 0.000 0.277 353 S C -1.951 172.634 174.600 -0.024 0.000 1.143 353 S CA -0.692 57.384 58.200 -0.207 0.000 0.865 353 S CB 1.263 64.468 63.200 0.008 0.000 1.102 353 S HN 0.607 nan 8.310 nan 0.000 0.454 354 F N 2.193 122.366 119.950 0.370 0.000 2.458 354 F HA 0.510 5.037 4.527 0.000 0.000 0.336 354 F C 0.327 176.347 175.800 0.367 0.000 1.114 354 F CA -0.717 57.461 58.000 0.295 0.000 0.987 354 F CB 1.477 40.714 39.000 0.395 0.000 1.130 354 F HN 0.309 nan 8.300 nan 0.000 0.458 355 K N 4.250 124.841 120.400 0.318 0.000 2.240 355 K HA 0.371 4.691 4.320 0.000 0.000 0.271 355 K C -1.977 174.591 176.600 -0.053 0.000 1.018 355 K CA -0.468 55.812 56.287 -0.012 0.000 0.874 355 K CB 0.691 32.690 32.500 -0.835 0.000 1.098 355 K HN 0.610 nan 8.250 nan 0.000 0.458 356 Y N 3.643 124.027 120.300 0.139 0.000 2.447 356 Y HA 0.273 4.823 4.550 0.000 0.000 0.325 356 Y C 0.981 176.938 175.900 0.095 0.000 0.976 356 Y CA 0.453 58.645 58.100 0.153 0.000 1.280 356 Y CB 1.694 40.340 38.460 0.311 0.000 1.104 356 Y HN 1.059 nan 8.280 nan 0.000 0.486 357 G N 2.900 111.744 108.800 0.074 0.000 2.602 357 G HA2 -0.410 3.550 3.960 0.000 0.000 0.310 357 G HA3 -0.410 3.550 3.960 0.000 0.000 0.310 357 G C 1.007 175.899 174.900 -0.014 0.000 1.183 357 G CA 0.800 45.921 45.100 0.034 0.000 0.979 357 G HN 0.567 nan 8.290 nan 0.000 0.545 358 N N 2.611 121.346 118.700 0.059 0.000 2.236 358 N HA 0.249 4.989 4.740 0.000 0.000 0.196 358 N C 1.016 176.578 175.510 0.085 0.000 1.114 358 N CA 1.029 54.128 53.050 0.082 0.000 0.859 358 N CB 0.518 39.052 38.487 0.078 0.000 0.982 358 N HN 0.787 nan 8.380 nan 0.000 0.493 359 G N 0.181 109.012 108.800 0.051 0.000 2.531 359 G HA2 0.573 4.533 3.960 0.000 0.000 0.313 359 G HA3 0.573 4.533 3.960 0.000 0.000 0.313 359 G C -0.523 174.360 174.900 -0.029 0.000 1.238 359 G CA -0.336 44.642 45.100 -0.203 0.000 0.994 359 G HN -0.027 nan 8.290 nan 0.000 0.493 360 V N -4.131 115.622 119.914 -0.269 0.000 2.969 360 V HA 0.599 4.719 4.120 0.000 0.000 0.304 360 V C -1.765 174.437 176.094 0.180 0.000 1.192 360 V CA -1.473 60.933 62.300 0.178 0.000 0.962 360 V CB 1.488 33.463 31.823 0.252 0.000 1.045 360 V HN 0.752 nan 8.190 nan 0.000 0.428 361 W N 3.438 125.043 121.300 0.508 0.000 2.316 361 W HA 0.801 5.461 4.660 0.000 0.000 0.308 361 W C -0.220 176.363 176.519 0.106 0.000 1.106 361 W CA -0.371 57.264 57.345 0.483 0.000 1.262 361 W CB 1.578 31.495 29.460 0.762 0.000 1.233 361 W HN 0.525 nan 8.180 nan 0.000 0.447 362 I N 3.985 124.637 120.570 0.136 0.000 2.377 362 I HA 0.499 4.669 4.170 0.000 0.000 0.293 362 I C 0.745 176.612 176.117 -0.416 0.000 0.987 362 I CA -0.780 60.392 61.300 -0.213 0.000 1.185 362 I CB 1.357 39.219 38.000 -0.231 0.000 1.341 362 I HN 0.458 nan 8.210 nan 0.000 0.455 363 G N 6.133 114.440 108.800 -0.822 0.000 2.370 363 G HA2 0.728 4.688 3.960 0.000 0.000 0.317 363 G HA3 0.728 4.688 3.960 0.000 0.000 0.317 363 G C -0.638 173.744 174.900 -0.863 0.000 1.162 363 G CA -0.513 44.040 45.100 -0.913 0.000 0.922 363 G HN 0.772 nan 8.290 nan 0.000 0.454 364 R N 0.050 119.871 120.500 -1.132 0.000 2.795 364 R HA 0.755 5.095 4.340 0.000 0.000 0.268 364 R C -0.134 175.732 176.300 -0.723 0.000 1.041 364 R CA -0.825 54.855 56.100 -0.701 0.000 0.927 364 R CB 0.516 30.590 30.300 -0.376 0.000 1.235 364 R HN 0.475 nan 8.270 nan 0.000 0.463 365 T N -1.328 113.116 114.554 -0.182 0.000 2.828 365 T HA 0.253 4.603 4.350 0.000 0.000 0.290 365 T C 0.641 175.309 174.700 -0.053 0.000 1.019 365 T CA -0.693 61.419 62.100 0.020 0.000 1.031 365 T CB 1.258 70.212 68.868 0.144 0.000 1.001 365 T HN 0.664 nan 8.240 nan 0.000 0.531 366 K N 0.114 120.520 120.400 0.010 0.000 2.211 366 K HA 0.128 4.448 4.320 0.000 0.000 0.201 366 K C 1.364 177.971 176.600 0.013 0.000 1.052 366 K CA 0.135 56.417 56.287 -0.009 0.000 0.973 366 K CB 0.133 32.639 32.500 0.010 0.000 0.766 366 K HN 0.571 nan 8.250 nan 0.000 0.466 367 S N -0.082 115.643 115.700 0.042 0.000 2.601 367 S HA 0.072 4.542 4.470 0.000 0.000 0.271 367 S C 0.797 175.434 174.600 0.062 0.000 1.305 367 S CA -0.417 57.813 58.200 0.051 0.000 1.022 367 S CB 1.228 64.469 63.200 0.068 0.000 0.940 367 S HN 0.101 nan 8.310 nan 0.000 0.525 368 T N 3.586 118.176 114.554 0.061 0.000 3.044 368 T HA 0.152 4.502 4.350 0.000 0.000 0.250 368 T C 1.154 175.900 174.700 0.077 0.000 1.081 368 T CA 0.061 62.201 62.100 0.066 0.000 1.040 368 T CB -0.094 68.811 68.868 0.060 0.000 0.962 368 T HN 0.591 nan 8.240 nan 0.000 0.506 369 N N 1.197 119.949 118.700 0.086 0.000 2.606 369 N HA 0.092 4.832 4.740 0.000 0.000 0.208 369 N C 0.913 176.507 175.510 0.140 0.000 1.046 369 N CA 0.289 53.398 53.050 0.098 0.000 0.891 369 N CB 0.363 38.897 38.487 0.078 0.000 1.344 369 N HN 0.400 nan 8.380 nan 0.000 0.437 370 S N 0.228 116.026 115.700 0.162 0.000 2.689 370 S HA 0.476 4.947 4.470 0.000 0.000 0.306 370 S C -0.021 174.741 174.600 0.269 0.000 1.104 370 S CA -0.858 57.484 58.200 0.236 0.000 0.973 370 S CB 1.969 65.357 63.200 0.312 0.000 1.121 370 S HN 0.007 nan 8.310 nan 0.000 0.523 371 R N 1.438 122.146 120.500 0.345 0.000 4.154 371 R HA 0.331 4.671 4.340 0.000 0.000 0.186 371 R C -0.615 175.945 176.300 0.433 0.000 1.750 371 R CA 0.007 56.324 56.100 0.362 0.000 1.431 371 R CB -0.477 30.032 30.300 0.348 0.000 1.383 371 R HN 0.448 nan 8.270 nan 0.000 0.788 372 S N 0.505 116.382 115.700 0.295 0.000 2.502 372 S HA 0.684 5.154 4.470 0.000 0.000 0.304 372 S C 0.177 174.868 174.600 0.152 0.000 1.097 372 S CA -0.297 58.009 58.200 0.177 0.000 1.045 372 S CB 2.125 65.313 63.200 -0.020 0.000 1.019 372 S HN 0.795 nan 8.310 nan 0.000 0.481 373 G N 1.598 110.494 108.800 0.159 0.000 2.888 373 G HA2 -0.023 3.937 3.960 0.000 0.000 0.441 373 G HA3 -0.023 3.937 3.960 0.000 0.000 0.441 373 G C -1.158 173.940 174.900 0.329 0.000 1.461 373 G CA -0.374 44.836 45.100 0.184 0.000 0.897 373 G HN 0.796 nan 8.290 nan 0.000 0.547 374 F N 0.506 120.517 119.950 0.100 0.000 2.703 374 F HA 0.636 5.163 4.527 0.000 0.000 0.308 374 F C -0.436 175.402 175.800 0.062 0.000 1.126 374 F CA 0.072 58.128 58.000 0.092 0.000 0.959 374 F CB 1.882 40.978 39.000 0.161 0.000 1.297 374 F HN 1.095 nan 8.300 nan 0.000 0.441 375 E N 4.043 123.960 120.200 -0.473 0.000 2.407 375 E HA 0.546 4.896 4.350 0.000 0.000 0.279 375 E C -2.001 174.351 176.600 -0.413 0.000 1.012 375 E CA -1.194 55.057 56.400 -0.248 0.000 0.800 375 E CB 2.339 31.931 29.700 -0.180 0.000 1.276 375 E HN 0.356 nan 8.360 nan 0.000 0.452 376 M N 2.236 121.752 119.600 -0.140 0.000 2.243 376 M HA 0.498 4.979 4.480 0.000 0.000 0.324 376 M C -0.968 175.441 176.300 0.181 0.000 1.031 376 M CA -0.602 54.675 55.300 -0.039 0.000 0.949 376 M CB 0.929 33.530 32.600 0.002 0.000 1.615 376 M HN 0.600 nan 8.290 nan 0.000 0.430 377 I N 2.344 122.954 120.570 0.067 0.000 2.433 377 I HA 0.385 4.555 4.170 0.000 0.000 0.292 377 I C -0.835 175.189 176.117 -0.155 0.000 1.001 377 I CA -0.624 60.587 61.300 -0.148 0.000 1.119 377 I CB 2.301 39.976 38.000 -0.542 0.000 1.289 377 I HN 0.712 nan 8.210 nan 0.000 0.438 378 W N 7.459 128.389 121.300 -0.616 0.000 2.291 378 W HA 0.320 4.980 4.660 0.000 0.000 0.312 378 W C -1.247 175.035 176.519 -0.395 0.000 1.061 378 W CA -0.360 56.417 57.345 -0.947 0.000 1.296 378 W CB 1.307 29.911 29.460 -1.427 0.000 1.223 378 W HN 0.482 nan 8.180 nan 0.000 0.421 379 D N 9.612 129.427 120.400 -0.974 0.000 2.464 379 D HA 0.300 4.941 4.640 0.000 0.000 0.243 379 D C -2.281 173.349 176.300 -1.117 0.000 1.104 379 D CA -2.322 51.221 54.000 -0.763 0.000 0.883 379 D CB 1.672 42.248 40.800 -0.373 0.000 1.050 379 D HN 0.085 nan 8.370 nan 0.000 0.524 380 P HA 0.073 nan 4.420 nan 0.000 0.269 380 P C -0.181 176.889 177.300 -0.384 0.000 1.215 380 P CA -0.099 62.517 63.100 -0.807 0.000 0.780 380 P CB 0.521 32.025 31.700 -0.328 0.000 0.898 381 N N 0.230 118.807 118.700 -0.205 0.000 2.708 381 N HA -0.165 4.575 4.740 0.000 0.000 0.249 381 N C 1.114 176.566 175.510 -0.097 0.000 1.097 381 N CA 1.321 54.320 53.050 -0.086 0.000 0.710 381 N CB -1.925 36.523 38.487 -0.065 0.000 1.032 381 N HN 0.760 nan 8.380 nan 0.000 0.551 382 G N -1.414 107.304 108.800 -0.138 0.000 2.796 382 G HA2 -0.104 3.856 3.960 0.000 0.000 0.210 382 G HA3 -0.104 3.856 3.960 0.000 0.000 0.210 382 G C 1.025 175.932 174.900 0.012 0.000 1.146 382 G CA 0.195 45.228 45.100 -0.112 0.000 0.779 382 G HN 0.493 nan 8.290 nan 0.000 0.535 383 W N 2.457 123.694 121.300 -0.104 0.000 2.518 383 W HA -0.041 4.619 4.660 0.000 0.000 0.273 383 W C 1.689 178.207 176.519 -0.001 0.000 1.247 383 W CA 1.905 59.216 57.345 -0.056 0.000 1.288 383 W CB 0.232 29.646 29.460 -0.078 0.000 1.107 383 W HN 0.278 nan 8.180 nan 0.000 0.586 384 T N -2.565 112.086 114.554 0.160 0.000 2.955 384 T HA 0.113 4.463 4.350 0.000 0.000 0.251 384 T C 0.337 175.061 174.700 0.041 0.000 1.002 384 T CA -0.174 61.991 62.100 0.108 0.000 0.970 384 T CB 0.199 69.164 68.868 0.162 0.000 1.091 384 T HN -0.072 nan 8.240 nan 0.000 0.495 385 E N 2.105 122.314 120.200 0.014 0.000 2.231 385 E HA 0.426 4.776 4.350 0.000 0.000 0.277 385 E C -1.016 175.561 176.600 -0.040 0.000 0.999 385 E CA -0.505 55.886 56.400 -0.014 0.000 0.827 385 E CB 1.395 31.080 29.700 -0.025 0.000 1.101 385 E HN 0.007 nan 8.360 nan 0.000 0.393 386 T N 4.114 118.645 114.554 -0.038 0.000 2.743 386 T HA 0.316 4.666 4.350 0.000 0.000 0.292 386 T C -0.617 174.044 174.700 -0.066 0.000 0.972 386 T CA -0.539 61.531 62.100 -0.051 0.000 0.967 386 T CB 0.198 69.047 68.868 -0.032 0.000 0.926 386 T HN 0.557 nan 8.240 nan 0.000 0.459 387 D N 1.148 121.490 120.400 -0.096 0.000 2.842 387 D HA -0.018 4.622 4.640 0.000 0.000 0.248 387 D C 0.418 176.635 176.300 -0.138 0.000 1.140 387 D CA -0.588 53.349 54.000 -0.105 0.000 0.728 387 D CB 0.478 41.225 40.800 -0.088 0.000 1.595 387 D HN 0.417 nan 8.370 nan 0.000 0.450 388 S N -0.156 115.457 115.700 -0.145 0.000 2.607 388 S HA 0.033 4.503 4.470 0.000 0.000 0.224 388 S C 1.004 175.561 174.600 -0.072 0.000 0.969 388 S CA 0.472 58.585 58.200 -0.146 0.000 0.927 388 S CB -0.518 62.594 63.200 -0.147 0.000 0.772 388 S HN 0.691 nan 8.310 nan 0.000 0.533 389 S N 1.275 116.904 115.700 -0.118 0.000 2.603 389 S HA 0.654 5.124 4.470 0.000 0.000 0.268 389 S C -0.347 174.198 174.600 -0.092 0.000 1.317 389 S CA -0.813 57.267 58.200 -0.199 0.000 1.012 389 S CB 0.132 63.212 63.200 -0.201 0.000 0.926 389 S HN 0.721 nan 8.310 nan 0.000 0.539 390 F N -1.925 117.928 119.950 -0.162 0.000 2.741 390 F HA 0.693 5.220 4.527 0.000 0.000 0.313 390 F C 0.442 176.160 175.800 -0.137 0.000 1.153 390 F CA -1.030 56.848 58.000 -0.205 0.000 0.931 390 F CB 0.762 39.636 39.000 -0.210 0.000 1.335 390 F HN 0.413 nan 8.300 nan 0.000 0.460 391 S N -0.174 115.614 115.700 0.146 0.000 2.452 391 S HA 0.383 4.853 4.470 0.000 0.000 0.225 391 S C 0.307 175.068 174.600 0.269 0.000 1.057 391 S CA 0.599 58.891 58.200 0.153 0.000 0.949 391 S CB 0.431 63.761 63.200 0.217 0.000 0.836 391 S HN 0.424 nan 8.310 nan 0.000 0.518 395 Q N 3.602 123.551 119.800 0.248 0.000 2.290 395 Q HA 0.239 4.579 4.340 0.000 0.000 0.269 395 Q C -1.357 174.770 176.000 0.211 0.000 1.016 395 Q CA -0.751 55.217 55.803 0.276 0.000 0.754 395 Q CB 1.407 30.385 28.738 0.399 0.000 1.247 395 Q HN 0.528 nan 8.270 nan 0.000 0.451 396 D N 4.369 124.896 120.400 0.212 0.000 2.390 396 D HA 0.089 4.729 4.640 0.000 0.000 0.249 396 D C 0.449 176.933 176.300 0.306 0.000 1.144 396 D CA 0.164 54.288 54.000 0.207 0.000 0.880 396 D CB 1.303 42.212 40.800 0.182 0.000 1.182 396 D HN 0.520 nan 8.370 nan 0.000 0.451 397 I N 1.602 122.365 120.570 0.321 0.000 3.718 397 I HA 0.028 4.198 4.170 0.000 0.000 0.297 397 I C 0.116 176.538 176.117 0.509 0.000 1.220 397 I CA 0.528 62.104 61.300 0.459 0.000 1.381 397 I CB 0.689 38.942 38.000 0.422 0.000 1.238 397 I HN 0.140 nan 8.210 nan 0.000 0.448 398 V N 0.464 120.596 119.914 0.363 0.000 2.891 398 V HA 0.713 4.834 4.120 0.000 0.000 0.304 398 V C -0.214 175.969 176.094 0.149 0.000 1.171 398 V CA -1.352 61.104 62.300 0.260 0.000 0.943 398 V CB 1.480 33.493 31.823 0.316 0.000 1.037 398 V HN 0.117 nan 8.190 nan 0.000 0.427 399 A N 3.703 126.554 122.820 0.052 0.000 2.406 399 A HA 0.536 4.856 4.320 0.000 0.000 0.243 399 A C 1.106 178.691 177.584 0.002 0.000 1.082 399 A CA -0.074 51.969 52.037 0.010 0.000 0.786 399 A CB 0.059 19.032 19.000 -0.045 0.000 1.029 399 A HN 0.871 nan 8.150 nan 0.000 0.495 400 I N 0.419 120.979 120.570 -0.017 0.000 2.756 400 I HA -0.155 4.015 4.170 0.000 0.000 0.262 400 I C 2.063 178.103 176.117 -0.129 0.000 1.225 400 I CA 1.645 62.919 61.300 -0.044 0.000 1.472 400 I CB -0.834 37.146 38.000 -0.034 0.000 1.094 400 I HN 0.802 nan 8.210 nan 0.000 0.454 401 T N -3.193 111.281 114.554 -0.134 0.000 3.148 401 T HA 0.102 4.453 4.350 0.000 0.000 0.253 401 T C 0.426 174.954 174.700 -0.286 0.000 1.134 401 T CA 0.014 61.993 62.100 -0.202 0.000 1.051 401 T CB -0.249 68.539 68.868 -0.133 0.000 0.959 401 T HN 0.144 nan 8.240 nan 0.000 0.525 402 D N 0.522 120.780 120.400 -0.237 0.000 2.649 402 D HA 0.245 4.885 4.640 0.000 0.000 0.249 402 D C -0.771 175.458 176.300 -0.119 0.000 1.112 402 D CA -0.632 53.245 54.000 -0.205 0.000 0.850 402 D CB 1.362 42.137 40.800 -0.043 0.000 1.399 402 D HN 0.375 nan 8.370 nan 0.000 0.503 403 W N 1.858 123.206 121.300 0.081 0.000 2.231 403 W HA 0.080 4.740 4.660 0.000 0.000 0.341 403 W C 1.556 178.155 176.519 0.134 0.000 1.298 403 W CA -0.127 57.276 57.345 0.097 0.000 1.266 403 W CB 0.483 29.984 29.460 0.070 0.000 1.172 403 W HN 0.284 nan 8.180 nan 0.000 0.568 404 S N 1.664 117.624 115.700 0.434 0.000 3.986 404 S HA 0.982 5.452 4.470 0.000 0.000 0.228 404 S C 0.236 175.039 174.600 0.338 0.000 1.044 404 S CA -0.175 58.234 58.200 0.348 0.000 1.556 404 S CB 1.374 64.799 63.200 0.375 0.000 1.056 404 S HN 1.028 nan 8.310 nan 0.000 0.715 405 G N -0.633 108.372 108.800 0.341 0.000 2.455 405 G HA2 0.314 4.274 3.960 0.000 0.000 0.223 405 G HA3 0.314 4.274 3.960 0.000 0.000 0.223 405 G C -1.710 173.474 174.900 0.474 0.000 1.226 405 G CA -0.756 44.569 45.100 0.376 0.000 0.948 405 G HN 0.556 nan 8.290 nan 0.000 0.478 406 Y N 1.512 121.988 120.300 0.293 0.000 2.652 406 Y HA 0.463 5.013 4.550 0.000 0.000 0.344 406 Y C 1.285 177.371 175.900 0.310 0.000 1.254 406 Y CA 0.060 58.371 58.100 0.353 0.000 1.480 406 Y CB 0.974 39.728 38.460 0.490 0.000 1.345 406 Y HN 0.880 nan 8.280 nan 0.000 0.617 407 S N 0.290 116.041 115.700 0.086 0.000 2.541 407 S HA 0.921 5.391 4.470 0.000 0.000 0.271 407 S C -0.616 173.440 174.600 -0.907 0.000 1.133 407 S CA -0.301 57.591 58.200 -0.514 0.000 0.876 407 S CB 2.045 65.217 63.200 -0.046 0.000 1.105 407 S HN 1.063 nan 8.310 nan 0.000 0.470 408 G N 0.670 108.359 108.800 -1.851 0.000 2.677 408 G HA2 0.649 4.609 3.960 0.000 0.000 0.291 408 G HA3 0.649 4.609 3.960 0.000 0.000 0.291 408 G C -0.676 173.591 174.900 -1.055 0.000 1.435 408 G CA -0.255 44.215 45.100 -1.051 0.000 0.826 408 G HN 1.427 nan 8.290 nan 0.000 0.491 409 S N -0.988 114.446 115.700 -0.444 0.000 2.669 409 S HA 0.897 5.367 4.470 0.000 0.000 0.270 409 S C -0.476 174.346 174.600 0.369 0.000 1.225 409 S CA -0.389 57.679 58.200 -0.220 0.000 0.991 409 S CB 1.208 64.321 63.200 -0.144 0.000 0.987 409 S HN 1.880 nan 8.310 nan 0.000 0.552 410 F N -1.831 118.271 119.950 0.253 0.000 2.744 410 F HA 0.758 5.286 4.527 0.000 0.000 0.311 410 F C -1.430 174.520 175.800 0.250 0.000 1.144 410 F CA -1.148 57.037 58.000 0.308 0.000 0.938 410 F CB 0.328 39.557 39.000 0.382 0.000 1.292 410 F HN 0.513 nan 8.300 nan 0.000 0.444 411 V N 1.672 121.767 119.914 0.301 0.000 4.665 411 V HA 0.643 4.763 4.120 0.000 0.000 0.293 411 V C 0.422 176.585 176.094 0.116 0.000 1.444 411 V CA -0.083 62.272 62.300 0.090 0.000 0.868 411 V CB 1.157 33.075 31.823 0.158 0.000 1.311 411 V HN 1.626 nan 8.190 nan 0.000 0.455 412 L N -1.245 120.019 121.223 0.070 0.000 2.473 412 L HA -0.232 4.108 4.340 0.000 0.000 0.454 412 L C 1.244 178.138 176.870 0.040 0.000 0.705 412 L CA 2.780 57.656 54.840 0.059 0.000 3.161 412 L CB -1.904 40.192 42.059 0.061 0.000 0.683 412 L HN 0.701 nan 8.230 nan 0.000 0.754 413 T N -0.559 114.014 114.554 0.032 0.000 2.976 413 T HA 0.452 4.802 4.350 0.000 0.000 0.257 413 T C 1.555 176.262 174.700 0.012 0.000 1.051 413 T CA 1.655 63.766 62.100 0.018 0.000 1.141 413 T CB 0.045 68.913 68.868 0.001 0.000 0.881 413 T HN 1.453 nan 8.240 nan 0.000 0.461 414 G N 0.602 109.410 108.800 0.013 0.000 2.234 414 G HA2 -0.188 3.772 3.960 0.000 0.000 0.235 414 G HA3 -0.188 3.772 3.960 0.000 0.000 0.235 414 G C 0.007 174.907 174.900 0.000 0.000 0.997 414 G CA -0.204 44.902 45.100 0.009 0.000 0.623 414 G HN 0.356 nan 8.290 nan 0.000 0.514 415 L N 1.880 123.099 121.223 -0.006 0.000 2.476 415 L HA 0.440 4.780 4.340 0.000 0.000 0.255 415 L C 1.317 178.179 176.870 -0.013 0.000 1.218 415 L CA 0.621 55.452 54.840 -0.016 0.000 0.819 415 L CB 0.625 42.666 42.059 -0.029 0.000 1.119 415 L HN 0.372 nan 8.230 nan 0.000 0.485 416 D N -1.110 119.280 120.400 -0.018 0.000 2.463 416 D HA 0.126 4.766 4.640 0.000 0.000 0.224 416 D C -0.304 175.985 176.300 -0.020 0.000 1.174 416 D CA -0.254 53.737 54.000 -0.015 0.000 0.829 416 D CB -0.201 40.591 40.800 -0.013 0.000 0.993 416 D HN 0.429 nan 8.370 nan 0.000 0.497 417 c N -1.548 117.036 118.600 -0.027 0.000 3.173 417 c HA 0.668 5.238 4.570 0.000 0.000 0.310 417 c C -0.105 173.959 174.090 -0.043 0.000 1.306 417 c CA -1.308 55.000 56.329 -0.035 0.000 1.426 417 c CB 0.522 43.006 42.510 -0.042 0.000 1.800 417 c HN 0.148 nan 8.230 nan 0.000 0.470 418 I N 2.696 123.237 120.570 -0.049 0.000 2.347 418 I HA 0.255 4.425 4.170 0.000 0.000 0.294 418 I C 0.924 176.975 176.117 -0.109 0.000 1.090 418 I CA 0.226 61.495 61.300 -0.052 0.000 1.314 418 I CB 0.277 38.264 38.000 -0.022 0.000 1.423 418 I HN 0.741 nan 8.210 nan 0.000 0.503 419 R N 9.871 130.299 120.500 -0.121 0.000 2.442 419 R HA 0.299 4.639 4.340 0.000 0.000 0.291 419 R C -2.479 173.657 176.300 -0.273 0.000 1.069 419 R CA -1.076 54.910 56.100 -0.190 0.000 1.022 419 R CB 0.742 30.939 30.300 -0.173 0.000 0.976 419 R HN 0.264 nan 8.270 nan 0.000 0.443 420 P HA 0.260 nan 4.420 nan 0.000 0.294 420 P C -0.955 176.178 177.300 -0.279 0.000 1.294 420 P CA -0.505 62.249 63.100 -0.577 0.000 0.827 420 P CB 1.408 32.397 31.700 -1.184 0.000 0.992 421 c N 3.073 121.495 118.600 -0.298 0.000 3.213 421 c HA 0.863 5.433 4.570 0.000 0.000 0.319 421 c C -0.624 173.359 174.090 -0.179 0.000 1.386 421 c CA -0.371 55.698 56.329 -0.434 0.000 1.494 421 c CB 1.412 42.992 42.510 -1.550 0.000 1.905 421 c HN 0.738 nan 8.230 nan 0.000 0.456 422 F N -0.191 119.673 119.950 -0.143 0.000 2.703 422 F HA 0.772 5.299 4.527 0.000 0.000 0.308 422 F C -1.328 174.596 175.800 0.206 0.000 1.126 422 F CA -1.226 56.671 58.000 -0.171 0.000 0.959 422 F CB 0.640 39.094 39.000 -0.910 0.000 1.297 422 F HN 0.860 nan 8.300 nan 0.000 0.441 423 W N 1.896 123.351 121.300 0.257 0.000 2.762 423 W HA 0.906 5.567 4.660 0.000 0.000 0.355 423 W C -2.086 174.545 176.519 0.187 0.000 1.124 423 W CA -1.596 55.829 57.345 0.133 0.000 1.141 423 W CB 0.981 30.488 29.460 0.079 0.000 1.432 423 W HN 0.548 nan 8.180 nan 0.000 0.586 424 V N 0.937 121.164 119.914 0.522 0.000 2.686 424 V HA 0.193 4.313 4.120 0.000 0.000 0.306 424 V C -0.412 175.969 176.094 0.479 0.000 1.065 424 V CA -0.862 61.631 62.300 0.321 0.000 0.894 424 V CB 1.735 33.530 31.823 -0.046 0.000 1.004 424 V HN 0.632 nan 8.190 nan 0.000 0.424 425 E N 4.519 125.039 120.200 0.534 0.000 2.227 425 E HA 0.513 4.863 4.350 0.000 0.000 0.282 425 E C -1.364 175.397 176.600 0.268 0.000 1.015 425 E CA -0.596 56.029 56.400 0.374 0.000 0.823 425 E CB 1.200 31.143 29.700 0.405 0.000 1.081 425 E HN 0.650 nan 8.360 nan 0.000 0.396 426 L N 6.742 128.088 121.223 0.205 0.000 2.283 426 L HA 0.399 4.739 4.340 0.000 0.000 0.281 426 L C -0.082 176.884 176.870 0.161 0.000 1.033 426 L CA -0.633 54.331 54.840 0.206 0.000 0.848 426 L CB 0.597 42.775 42.059 0.198 0.000 1.226 426 L HN 0.542 nan 8.230 nan 0.000 0.429 427 I N 4.210 124.870 120.570 0.150 0.000 2.441 427 I HA 0.277 4.447 4.170 0.000 0.000 0.287 427 I C 0.167 176.260 176.117 -0.039 0.000 1.049 427 I CA -0.227 61.101 61.300 0.047 0.000 1.381 427 I CB 0.511 38.514 38.000 0.005 0.000 1.409 427 I HN 0.506 nan 8.210 nan 0.000 0.523 428 R N 4.307 124.760 120.500 -0.078 0.000 2.686 428 R HA 0.776 5.116 4.340 0.000 0.000 0.283 428 R C 0.077 176.125 176.300 -0.420 0.000 0.978 428 R CA -0.505 55.469 56.100 -0.210 0.000 0.897 428 R CB 1.701 31.982 30.300 -0.032 0.000 1.192 428 R HN 0.918 nan 8.270 nan 0.000 0.457 429 G N 1.876 110.280 108.800 -0.659 0.000 2.443 429 G HA2 -0.198 3.762 3.960 0.000 0.000 0.209 429 G HA3 -0.198 3.762 3.960 0.000 0.000 0.209 429 G C -0.878 173.676 174.900 -0.576 0.000 1.176 429 G CA -0.809 43.776 45.100 -0.859 0.000 1.074 429 G HN 0.470 nan 8.290 nan 0.000 0.577 430 R N 1.694 121.921 120.500 -0.454 0.000 2.679 430 R HA 0.416 4.756 4.340 0.000 0.000 0.269 430 R C -1.081 175.063 176.300 -0.260 0.000 1.076 430 R CA -0.648 55.267 56.100 -0.308 0.000 1.160 430 R CB 0.811 30.982 30.300 -0.215 0.000 1.054 430 R HN 0.422 nan 8.270 nan 0.000 0.507 431 P HA 0.002 nan 4.420 nan 0.000 0.251 431 P C 0.004 177.170 177.300 -0.223 0.000 1.223 431 P CA 0.665 63.653 63.100 -0.187 0.000 0.796 431 P CB 0.544 32.169 31.700 -0.125 0.000 1.068 432 K N 0.420 120.610 120.400 -0.350 0.000 2.228 432 K HA 0.096 4.416 4.320 0.000 0.000 0.202 432 K C 1.047 177.462 176.600 -0.308 0.000 1.051 432 K CA 0.771 56.819 56.287 -0.397 0.000 0.960 432 K CB 0.290 32.252 32.500 -0.896 0.000 0.743 432 K HN 0.414 nan 8.250 nan 0.000 0.458 436 T N -0.719 113.647 114.554 -0.313 0.000 2.864 436 T HA 0.734 5.084 4.350 0.000 0.000 0.289 436 T C 1.103 175.634 174.700 -0.281 0.000 1.082 436 T CA -0.653 61.211 62.100 -0.395 0.000 1.009 436 T CB 1.046 69.308 68.868 -1.011 0.000 1.234 436 T HN 0.953 nan 8.240 nan 0.000 0.526 437 I N -2.276 118.217 120.570 -0.128 0.000 3.860 437 I HA 0.418 4.588 4.170 0.000 0.000 0.319 437 I C 0.242 176.406 176.117 0.079 0.000 1.279 437 I CA -0.764 60.546 61.300 0.017 0.000 1.220 437 I CB -0.028 38.048 38.000 0.127 0.000 1.027 437 I HN 0.608 nan 8.210 nan 0.000 0.428 438 W N 0.873 122.139 121.300 -0.057 0.000 3.021 438 W HA 0.744 5.404 4.660 0.000 0.000 0.337 438 W C -1.261 175.202 176.519 -0.092 0.000 1.171 438 W CA -1.092 56.216 57.345 -0.061 0.000 1.060 438 W CB 0.537 29.964 29.460 -0.055 0.000 1.472 438 W HN -0.320 nan 8.180 nan 0.000 0.594 439 T N 1.376 116.090 114.554 0.267 0.000 3.032 439 T HA 0.463 4.813 4.350 0.000 0.000 0.312 439 T C -1.173 173.694 174.700 0.279 0.000 1.078 439 T CA -0.235 61.926 62.100 0.102 0.000 1.028 439 T CB 2.091 70.952 68.868 -0.012 0.000 1.091 439 T HN 0.594 nan 8.240 nan 0.000 0.457 440 S N 1.026 116.887 115.700 0.269 0.000 2.727 440 S HA 0.915 5.385 4.470 0.000 0.000 0.278 440 S C -1.214 173.453 174.600 0.112 0.000 1.186 440 S CA -0.262 58.050 58.200 0.187 0.000 0.836 440 S CB 1.586 64.898 63.200 0.187 0.000 1.186 440 S HN 1.145 nan 8.310 nan 0.000 0.499 441 G N 0.371 109.204 108.800 0.056 0.000 2.690 441 G HA2 0.642 4.602 3.960 0.000 0.000 0.293 441 G HA3 0.642 4.602 3.960 0.000 0.000 0.293 441 G C -1.307 173.608 174.900 0.024 0.000 1.399 441 G CA -0.269 44.860 45.100 0.048 0.000 0.890 441 G HN 0.661 nan 8.290 nan 0.000 0.485 442 S N -1.238 114.497 115.700 0.059 0.000 2.726 442 S HA 0.894 5.364 4.470 0.000 0.000 0.308 442 S C -0.010 174.628 174.600 0.064 0.000 1.115 442 S CA -0.210 58.017 58.200 0.045 0.000 0.965 442 S CB 1.616 64.864 63.200 0.080 0.000 1.145 442 S HN 1.481 nan 8.310 nan 0.000 0.532 443 S N 0.691 116.418 115.700 0.046 0.000 2.588 443 S HA 0.827 5.297 4.470 0.000 0.000 0.275 443 S C -0.985 173.650 174.600 0.059 0.000 1.130 443 S CA -0.869 57.376 58.200 0.074 0.000 0.855 443 S CB 1.071 64.280 63.200 0.014 0.000 1.116 443 S HN 0.808 nan 8.310 nan 0.000 0.472 444 I N -1.032 119.596 120.570 0.095 0.000 2.994 444 I HA 0.900 5.070 4.170 0.000 0.000 0.306 444 I C -0.816 175.290 176.117 -0.017 0.000 1.195 444 I CA -0.932 60.356 61.300 -0.019 0.000 1.001 444 I CB 2.161 40.190 38.000 0.049 0.000 1.244 444 I HN 0.921 nan 8.210 nan 0.000 0.437 445 S N 2.079 117.609 115.700 -0.282 0.000 2.607 445 S HA 0.868 5.339 4.470 0.000 0.000 0.273 445 S C -1.325 172.889 174.600 -0.644 0.000 1.148 445 S CA -0.595 57.502 58.200 -0.172 0.000 0.833 445 S CB 2.066 65.374 63.200 0.181 0.000 1.130 445 S HN 0.613 nan 8.310 nan 0.000 0.470 446 F N -0.861 118.833 119.950 -0.428 0.000 2.645 446 F HA 0.742 5.269 4.527 0.000 0.000 0.310 446 F C -0.271 175.404 175.800 -0.207 0.000 1.102 446 F CA -0.857 56.949 58.000 -0.324 0.000 0.952 446 F CB 1.691 40.423 39.000 -0.448 0.000 1.326 446 F HN 0.860 nan 8.300 nan 0.000 0.456 447 c N 0.548 119.236 118.600 0.147 0.000 2.779 447 c HA 0.684 5.254 4.570 0.000 0.000 0.314 447 c C 1.502 175.641 174.090 0.082 0.000 1.231 447 c CA -0.228 56.111 56.329 0.017 0.000 1.652 447 c CB 1.328 43.692 42.510 -0.243 0.000 2.198 447 c HN 1.094 nan 8.230 nan 0.000 0.483 448 G N 0.902 109.607 108.800 -0.159 0.000 2.992 448 G HA2 0.109 4.069 3.960 0.000 0.000 0.199 448 G HA3 0.109 4.069 3.960 0.000 0.000 0.199 448 G C 0.254 174.853 174.900 -0.502 0.000 1.380 448 G CA 1.787 46.531 45.100 -0.595 0.000 0.776 448 G HN 1.487 nan 8.290 nan 0.000 0.757 449 V N -0.783 118.922 119.914 -0.349 0.000 3.337 449 V HA -0.163 3.957 4.120 0.000 0.000 0.480 449 V C 0.684 176.616 176.094 -0.269 0.000 0.682 449 V CA 0.224 62.377 62.300 -0.245 0.000 2.024 449 V CB -0.522 31.206 31.823 -0.157 0.000 2.475 449 V HN 0.775 nan 8.190 nan 0.000 0.501 450 N N 0.743 119.333 118.700 -0.183 0.000 2.387 450 N HA 0.030 4.771 4.740 0.000 0.000 0.176 450 N C 1.095 176.537 175.510 -0.114 0.000 1.022 450 N CA 1.053 54.008 53.050 -0.159 0.000 0.883 450 N CB 0.263 38.677 38.487 -0.121 0.000 1.019 450 N HN 0.991 nan 8.380 nan 0.000 0.435 451 S N 0.516 116.166 115.700 -0.083 0.000 2.650 451 S HA 0.054 4.524 4.470 0.000 0.000 0.251 451 S C 0.189 174.763 174.600 -0.042 0.000 1.325 451 S CA -0.388 57.782 58.200 -0.050 0.000 0.967 451 S CB 0.505 63.688 63.200 -0.030 0.000 1.000 451 S HN 0.088 nan 8.310 nan 0.000 0.584 452 D N -0.279 120.114 120.400 -0.012 0.000 2.340 452 D HA 0.630 5.270 4.640 0.000 0.000 0.251 452 D C 0.340 176.664 176.300 0.041 0.000 1.080 452 D CA -0.039 53.966 54.000 0.009 0.000 0.971 452 D CB 1.337 42.149 40.800 0.020 0.000 1.137 452 D HN 0.796 nan 8.370 nan 0.000 0.475 453 T N -2.251 112.347 114.554 0.073 0.000 2.645 453 T HA 0.739 5.089 4.350 0.000 0.000 0.273 453 T C -0.421 174.377 174.700 0.163 0.000 0.960 453 T CA -0.649 61.533 62.100 0.137 0.000 1.051 453 T CB 0.807 69.773 68.868 0.163 0.000 1.366 453 T HN 0.536 nan 8.240 nan 0.000 0.536 454 V N -2.630 117.429 119.914 0.241 0.000 3.000 454 V HA 0.893 5.013 4.120 0.000 0.000 0.300 454 V C -0.045 176.253 176.094 0.340 0.000 1.251 454 V CA -0.540 61.894 62.300 0.223 0.000 0.972 454 V CB 1.279 33.184 31.823 0.135 0.000 1.065 454 V HN 1.431 nan 8.190 nan 0.000 0.431 455 G N 1.420 110.392 108.800 0.287 0.000 2.504 455 G HA2 0.670 4.630 3.960 0.000 0.000 0.288 455 G HA3 0.670 4.630 3.960 0.000 0.000 0.288 455 G C -1.288 173.813 174.900 0.335 0.000 1.182 455 G CA -0.189 45.119 45.100 0.346 0.000 0.894 455 G HN 1.379 nan 8.290 nan 0.000 0.521 456 W N -1.001 120.296 121.300 -0.005 0.000 2.643 456 W HA 0.534 5.195 4.660 0.000 0.000 0.453 456 W C -1.148 175.218 176.519 -0.255 0.000 0.954 456 W CA -0.766 56.401 57.345 -0.297 0.000 1.247 456 W CB 0.823 29.833 29.460 -0.750 0.000 1.433 456 W HN 0.732 nan 8.180 nan 0.000 0.624 457 S N 1.902 117.151 115.700 -0.750 0.000 2.756 457 S HA 0.507 4.977 4.470 0.000 0.000 0.303 457 S C -1.493 172.729 174.600 -0.631 0.000 1.135 457 S CA -0.414 57.494 58.200 -0.486 0.000 1.066 457 S CB 0.130 63.082 63.200 -0.412 0.000 1.008 457 S HN 0.317 nan 8.310 nan 0.000 0.482 458 W N 7.032 128.324 121.300 -0.013 0.000 2.101 458 W HA 0.293 4.953 4.660 0.000 0.000 0.301 458 W C -2.480 174.076 176.519 0.062 0.000 0.846 458 W CA -1.810 55.550 57.345 0.025 0.000 1.823 458 W CB 0.636 30.219 29.460 0.204 0.000 2.007 458 W HN 0.529 nan 8.180 nan 0.000 0.373 459 P HA 0.025 nan 4.420 nan 0.000 0.279 459 P C 0.684 178.078 177.300 0.158 0.000 1.282 459 P CA 0.158 63.345 63.100 0.146 0.000 0.788 459 P CB 1.647 33.382 31.700 0.058 0.000 1.139 460 D N -0.532 119.967 120.400 0.165 0.000 2.092 460 D HA -0.120 4.520 4.640 0.000 0.000 0.193 460 D C 1.502 177.886 176.300 0.139 0.000 0.994 460 D CA 2.854 56.950 54.000 0.159 0.000 0.828 460 D CB -0.647 40.261 40.800 0.179 0.000 0.963 460 D HN 0.670 nan 8.370 nan 0.000 0.450 461 G N -0.508 108.370 108.800 0.130 0.000 2.258 461 G HA2 -0.212 3.749 3.960 0.000 0.000 0.233 461 G HA3 -0.212 3.749 3.960 0.000 0.000 0.233 461 G C 0.486 175.474 174.900 0.146 0.000 1.006 461 G CA 0.441 45.610 45.100 0.115 0.000 0.620 461 G HN 0.810 nan 8.290 nan 0.000 0.511 462 A N 0.688 123.622 122.820 0.190 0.000 2.407 462 A HA 0.584 4.904 4.320 0.000 0.000 0.248 462 A C 0.483 178.221 177.584 0.257 0.000 1.082 462 A CA 0.835 53.036 52.037 0.273 0.000 0.785 462 A CB 0.160 19.363 19.000 0.338 0.000 1.020 462 A HN 1.263 nan 8.150 nan 0.000 0.489 463 E N 2.360 122.749 120.200 0.317 0.000 2.113 463 E HA 0.584 4.934 4.350 0.000 0.000 0.273 463 E C -1.191 175.608 176.600 0.331 0.000 0.924 463 E CA -0.570 55.980 56.400 0.250 0.000 0.764 463 E CB 0.836 30.646 29.700 0.183 0.000 1.104 463 E HN 0.518 nan 8.360 nan 0.000 0.406 464 L N 3.831 125.179 121.223 0.208 0.000 2.352 464 L HA 0.570 4.910 4.340 0.000 0.000 0.269 464 L C -1.532 175.425 176.870 0.145 0.000 1.034 464 L CA -2.169 52.772 54.840 0.169 0.000 0.806 464 L CB 0.794 42.838 42.059 -0.025 0.000 1.244 464 L HN 0.653 nan 8.230 nan 0.000 0.447 465 P HA 0.358 nan 4.420 nan 0.000 0.279 465 P C -1.099 176.468 177.300 0.445 0.000 1.276 465 P CA -0.421 62.794 63.100 0.191 0.000 0.801 465 P CB 0.883 32.650 31.700 0.111 0.000 1.127 466 F N -0.730 119.370 119.950 0.250 0.000 2.410 466 F HA 0.183 4.711 4.527 0.000 0.000 0.324 466 F C 2.093 177.977 175.800 0.140 0.000 1.093 466 F CA -1.002 57.122 58.000 0.206 0.000 1.028 466 F CB -0.401 38.749 39.000 0.251 0.000 1.309 466 F HN 0.228 nan 8.300 nan 0.000 0.499 467 T N 1.636 116.320 114.554 0.217 0.000 2.946 467 T HA -0.078 4.272 4.350 0.000 0.000 0.270 467 T C 0.779 175.570 174.700 0.153 0.000 1.129 467 T CA 1.076 63.246 62.100 0.116 0.000 1.103 467 T CB -0.781 68.104 68.868 0.027 0.000 0.839 467 T HN 0.384 nan 8.240 nan 0.000 0.544 468 I N 0.000 120.724 120.570 0.256 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.450 61.300 0.250 0.000 1.566 468 I CB 0.000 38.105 38.000 0.175 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494