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 3cl2_1_C 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 DSWHGSNRPW 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 0.000 176.036 176.094 -0.097 0.000 1.182 83 V CA 0.000 62.257 62.300 -0.072 0.000 1.235 83 V CB 0.000 31.798 31.823 -0.041 0.000 1.184 84 K N 2.088 122.458 120.400 -0.051 0.000 2.326 84 K HA 0.497 4.817 4.320 0.000 0.000 0.275 84 K C -0.478 176.112 176.600 -0.018 0.000 1.018 84 K CA -0.353 55.913 56.287 -0.035 0.000 0.962 84 K CB 0.341 32.836 32.500 -0.009 0.000 0.953 84 K HN 0.440 nan 8.250 nan 0.000 0.475 85 L N 2.926 124.149 121.223 0.000 0.000 2.615 85 L HA 0.051 4.391 4.340 0.000 0.000 0.271 85 L C 0.110 177.005 176.870 0.042 0.000 1.183 85 L CA 0.543 55.401 54.840 0.030 0.000 0.933 85 L CB -0.510 41.585 42.059 0.061 0.000 1.199 85 L HN 0.678 nan 8.230 nan 0.000 0.487 86 A N 3.371 126.213 122.820 0.036 0.000 2.409 86 A HA 0.536 4.856 4.320 0.000 0.000 0.267 86 A C 1.086 178.700 177.584 0.051 0.000 1.127 86 A CA 0.156 52.218 52.037 0.041 0.000 0.795 86 A CB 0.222 19.240 19.000 0.029 0.000 1.061 86 A HN 0.872 nan 8.150 nan 0.000 0.502 87 G N 1.130 109.966 108.800 0.060 0.000 3.609 87 G HA2 0.053 4.013 3.960 0.000 0.000 0.280 87 G HA3 0.053 4.013 3.960 0.000 0.000 0.280 87 G C 0.660 175.582 174.900 0.037 0.000 1.155 87 G CA 0.271 45.408 45.100 0.060 0.000 0.876 87 G HN 0.965 nan 8.290 nan 0.000 0.535 88 N N -0.856 117.862 118.700 0.029 0.000 2.457 88 N HA -0.013 4.727 4.740 0.000 0.000 0.180 88 N C 1.263 176.778 175.510 0.008 0.000 1.050 88 N CA 0.088 53.148 53.050 0.016 0.000 0.906 88 N CB 0.125 38.621 38.487 0.015 0.000 0.968 88 N HN 0.142 nan 8.380 nan 0.000 0.445 89 S N 0.011 115.718 115.700 0.011 0.000 2.600 89 S HA 0.201 4.671 4.470 0.000 0.000 0.265 89 S C 0.003 174.602 174.600 -0.002 0.000 1.325 89 S CA -0.624 57.579 58.200 0.004 0.000 1.002 89 S CB 1.068 64.272 63.200 0.007 0.000 0.921 89 S HN 0.262 nan 8.310 nan 0.000 0.554 90 S N 1.608 117.302 115.700 -0.011 0.000 2.687 90 S HA 0.488 4.958 4.470 0.000 0.000 0.283 90 S C -0.315 174.263 174.600 -0.036 0.000 1.170 90 S CA -0.745 57.441 58.200 -0.024 0.000 1.008 90 S CB 0.564 63.749 63.200 -0.026 0.000 1.026 90 S HN 0.667 nan 8.310 nan 0.000 0.541 91 L N 1.577 122.752 121.223 -0.079 0.000 2.514 91 L HA 0.031 4.371 4.340 0.000 0.000 0.280 91 L C 0.108 176.966 176.870 -0.020 0.000 1.223 91 L CA -0.338 54.428 54.840 -0.123 0.000 0.864 91 L CB -0.168 41.669 42.059 -0.371 0.000 1.118 91 L HN 0.670 nan 8.230 nan 0.000 0.494 92 c N 4.450 123.026 118.600 -0.041 0.000 2.657 92 c HA 0.157 4.727 4.570 0.000 0.000 0.420 92 c C -1.527 172.574 174.090 0.019 0.000 1.323 92 c CA -1.064 55.242 56.329 -0.038 0.000 1.894 92 c CB -0.445 41.995 42.510 -0.118 0.000 2.681 92 c HN 0.519 nan 8.230 nan 0.000 0.613 93 P HA 0.353 nan 4.420 nan 0.000 0.271 93 P C -0.645 176.496 177.300 -0.266 0.000 1.220 93 P CA 0.484 63.501 63.100 -0.138 0.000 0.768 93 P CB 0.458 32.092 31.700 -0.109 0.000 0.848 94 I N -0.485 119.828 120.570 -0.429 0.000 3.074 94 I HA 0.495 4.665 4.170 0.000 0.000 0.310 94 I C 0.147 175.994 176.117 -0.450 0.000 1.153 94 I CA -1.021 59.980 61.300 -0.498 0.000 0.993 94 I CB 2.351 39.884 38.000 -0.778 0.000 1.237 94 I HN 0.002 nan 8.210 nan 0.000 0.443 95 N N 1.357 119.815 118.700 -0.403 0.000 2.317 95 N HA 0.376 5.116 4.740 0.000 0.000 0.199 95 N C 0.274 175.674 175.510 -0.184 0.000 1.145 95 N CA 0.520 53.432 53.050 -0.230 0.000 0.882 95 N CB 1.883 40.279 38.487 -0.151 0.000 1.113 95 N HN 0.954 nan 8.380 nan 0.000 0.486 96 G N -0.289 108.211 108.800 -0.500 0.000 2.427 96 G HA2 0.415 4.375 3.960 0.000 0.000 0.306 96 G HA3 0.415 4.375 3.960 0.000 0.000 0.306 96 G C -2.251 172.186 174.900 -0.770 0.000 1.280 96 G CA -0.832 43.986 45.100 -0.470 0.000 0.837 96 G HN 0.058 nan 8.290 nan 0.000 0.482 97 W N 0.438 121.692 121.300 -0.077 0.000 2.600 97 W HA 0.708 5.368 4.660 0.000 0.000 0.325 97 W C 0.193 176.791 176.519 0.132 0.000 1.034 97 W CA -0.559 56.783 57.345 -0.004 0.000 1.226 97 W CB 2.280 31.772 29.460 0.054 0.000 1.379 97 W HN 0.770 nan 8.180 nan 0.000 0.466 98 A N 2.829 125.816 122.820 0.278 0.000 2.290 98 A HA 0.673 4.993 4.320 0.000 0.000 0.310 98 A C -0.171 177.551 177.584 0.230 0.000 1.202 98 A CA -0.727 51.446 52.037 0.226 0.000 0.837 98 A CB 0.292 19.350 19.000 0.097 0.000 1.139 98 A HN 0.569 nan 8.150 nan 0.000 0.509 99 V N 1.990 121.940 119.914 0.060 0.000 2.617 99 V HA -0.061 4.059 4.120 0.000 0.000 0.304 99 V C 0.768 176.703 176.094 -0.265 0.000 1.040 99 V CA 0.680 62.678 62.300 -0.503 0.000 1.149 99 V CB -0.650 30.768 31.823 -0.676 0.000 0.914 99 V HN 0.962 nan 8.190 nan 0.000 0.487 100 Y N 2.948 122.925 120.300 -0.540 0.000 2.594 100 Y HA 0.318 4.868 4.550 0.000 0.000 0.283 100 Y C 1.250 176.999 175.900 -0.252 0.000 1.140 100 Y CA 0.659 58.598 58.100 -0.269 0.000 1.261 100 Y CB 0.726 39.106 38.460 -0.134 0.000 1.358 100 Y HN 0.852 nan 8.280 nan 0.000 0.513 101 S N 0.118 115.607 115.700 -0.351 0.000 2.570 101 S HA 0.556 5.026 4.470 0.000 0.000 0.270 101 S C -1.491 172.938 174.600 -0.286 0.000 1.149 101 S CA -0.931 57.074 58.200 -0.326 0.000 0.837 101 S CB 2.670 65.712 63.200 -0.265 0.000 1.124 101 S HN 0.179 nan 8.310 nan 0.000 0.465 102 K N 0.703 120.987 120.400 -0.193 0.000 2.550 102 K HA 0.364 4.685 4.320 0.000 0.000 0.252 102 K C -1.019 175.536 176.600 -0.076 0.000 0.943 102 K CA -0.426 55.794 56.287 -0.111 0.000 0.806 102 K CB 1.447 33.912 32.500 -0.060 0.000 1.289 102 K HN 0.772 nan 8.250 nan 0.000 0.435 103 D N 2.428 122.792 120.400 -0.060 0.000 2.392 103 D HA -0.006 4.634 4.640 0.000 0.000 0.206 103 D C -0.211 176.063 176.300 -0.044 0.000 1.046 103 D CA 0.189 54.146 54.000 -0.072 0.000 0.865 103 D CB -0.214 40.521 40.800 -0.109 0.000 0.969 103 D HN 0.802 nan 8.370 nan 0.000 0.509 104 N N -0.369 118.327 118.700 -0.007 0.000 2.693 104 N HA -0.253 4.487 4.740 0.000 0.000 0.249 104 N C 0.626 176.140 175.510 0.007 0.000 1.119 104 N CA 0.640 53.702 53.050 0.019 0.000 0.717 104 N CB -1.123 37.376 38.487 0.021 0.000 1.071 104 N HN 0.368 nan 8.380 nan 0.000 0.555 105 S N -0.606 115.082 115.700 -0.020 0.000 2.419 105 S HA -0.077 4.393 4.470 0.000 0.000 0.233 105 S C 1.524 176.119 174.600 -0.008 0.000 1.016 105 S CA 0.882 59.052 58.200 -0.050 0.000 0.974 105 S CB -0.038 63.092 63.200 -0.117 0.000 0.786 105 S HN 0.451 nan 8.310 nan 0.000 0.492 106 I N 1.070 121.671 120.570 0.052 0.000 2.584 106 I HA -0.004 4.167 4.170 0.000 0.000 0.255 106 I C 2.946 179.205 176.117 0.237 0.000 1.145 106 I CA 0.530 61.906 61.300 0.126 0.000 1.462 106 I CB -0.210 37.884 38.000 0.156 0.000 1.102 106 I HN 0.180 nan 8.210 nan 0.000 0.433 107 R N 1.071 121.672 120.500 0.168 0.000 2.070 107 R HA -0.122 4.218 4.340 0.000 0.000 0.233 107 R C 2.345 178.673 176.300 0.048 0.000 1.137 107 R CA 1.575 57.756 56.100 0.134 0.000 0.945 107 R CB -0.372 29.983 30.300 0.092 0.000 0.845 107 R HN 0.268 nan 8.270 nan 0.000 0.430 108 I N -0.070 120.510 120.570 0.017 0.000 2.264 108 I HA -0.198 3.972 4.170 0.000 0.000 0.248 108 I C 2.330 178.418 176.117 -0.049 0.000 1.111 108 I CA 1.506 62.791 61.300 -0.026 0.000 1.382 108 I CB -0.535 37.443 38.000 -0.037 0.000 1.060 108 I HN 0.359 nan 8.210 nan 0.000 0.418 109 G N -0.680 108.106 108.800 -0.025 0.000 2.679 109 G HA2 -0.197 3.763 3.960 0.000 0.000 0.212 109 G HA3 -0.197 3.763 3.960 0.000 0.000 0.212 109 G C 1.653 176.513 174.900 -0.068 0.000 1.137 109 G CA 0.764 45.835 45.100 -0.048 0.000 0.787 109 G HN 0.366 nan 8.290 nan 0.000 0.534 110 S N -0.239 115.369 115.700 -0.153 0.000 2.419 110 S HA -0.089 4.381 4.470 0.000 0.000 0.233 110 S C 2.072 176.478 174.600 -0.323 0.000 1.016 110 S CA 2.086 59.967 58.200 -0.531 0.000 0.974 110 S CB -0.101 62.677 63.200 -0.702 0.000 0.786 110 S HN 0.604 nan 8.310 nan 0.000 0.492 111 K N -0.804 119.482 120.400 -0.190 0.000 2.424 111 K HA 0.287 4.607 4.320 0.000 0.000 0.200 111 K C 1.114 177.656 176.600 -0.098 0.000 1.279 111 K CA 0.522 56.729 56.287 -0.134 0.000 0.918 111 K CB -0.238 32.197 32.500 -0.107 0.000 1.287 111 K HN 0.273 nan 8.250 nan 0.000 0.502 112 G N 0.749 109.495 108.800 -0.089 0.000 2.683 112 G HA2 0.056 4.016 3.960 0.000 0.000 0.260 112 G HA3 0.056 4.016 3.960 0.000 0.000 0.260 112 G C -0.869 173.967 174.900 -0.107 0.000 1.238 112 G CA -0.342 44.714 45.100 -0.074 0.000 0.934 112 G HN 0.296 nan 8.290 nan 0.000 0.534 113 D N 0.302 120.628 120.400 -0.125 0.000 2.518 113 D HA 0.340 4.980 4.640 0.000 0.000 0.230 113 D C -0.285 175.777 176.300 -0.397 0.000 1.138 113 D CA 0.046 53.898 54.000 -0.247 0.000 0.964 113 D CB 1.156 41.806 40.800 -0.249 0.000 1.011 113 D HN 0.006 nan 8.370 nan 0.000 0.517 114 V N 2.423 122.148 119.914 -0.315 0.000 2.459 114 V HA 0.341 4.461 4.120 0.000 0.000 0.295 114 V C 0.359 176.286 176.094 -0.277 0.000 1.029 114 V CA -0.908 61.207 62.300 -0.308 0.000 0.874 114 V CB 1.231 32.941 31.823 -0.187 0.000 0.985 114 V HN 0.270 nan 8.190 nan 0.000 0.438 115 F N 3.046 122.883 119.950 -0.188 0.000 2.563 115 F HA 0.177 4.704 4.527 0.000 0.000 0.363 115 F C 0.689 176.410 175.800 -0.131 0.000 1.123 115 F CA 0.227 58.147 58.000 -0.133 0.000 1.307 115 F CB 1.035 39.984 39.000 -0.085 0.000 1.115 115 F HN 0.383 nan 8.300 nan 0.000 0.592 116 V N 6.940 126.939 119.914 0.141 0.000 2.508 116 V HA 0.491 4.612 4.120 0.000 0.000 0.281 116 V C -0.284 175.874 176.094 0.107 0.000 1.041 116 V CA -0.227 62.115 62.300 0.070 0.000 1.016 116 V CB 0.180 32.033 31.823 0.050 0.000 0.984 116 V HN 0.644 nan 8.190 nan 0.000 0.478 117 I N 4.178 124.787 120.570 0.065 0.000 3.264 117 I HA 0.822 4.992 4.170 0.000 0.000 0.315 117 I C -0.512 175.639 176.117 0.057 0.000 1.154 117 I CA -1.228 60.112 61.300 0.066 0.000 0.962 117 I CB 2.415 40.420 38.000 0.008 0.000 1.265 117 I HN 0.646 nan 8.210 nan 0.000 0.463 118 R N 0.585 121.123 120.500 0.063 0.000 2.747 118 R HA 0.357 4.697 4.340 0.000 0.000 0.272 118 R C -1.290 175.040 176.300 0.050 0.000 1.032 118 R CA -0.880 55.234 56.100 0.024 0.000 0.896 118 R CB 1.611 31.905 30.300 -0.010 0.000 1.253 118 R HN 0.848 nan 8.270 nan 0.000 0.461 119 E N -0.449 119.756 120.200 0.009 0.000 2.271 119 E HA -0.144 4.206 4.350 0.000 0.000 0.223 119 E C -2.584 174.103 176.600 0.145 0.000 1.223 119 E CA 0.419 56.899 56.400 0.135 0.000 0.704 119 E CB -1.331 28.494 29.700 0.208 0.000 1.194 119 E HN 0.242 nan 8.360 nan 0.000 0.375 120 P HA 0.460 nan 4.420 nan 0.000 0.276 120 P C -0.372 176.572 177.300 -0.594 0.000 1.244 120 P CA -0.288 62.694 63.100 -0.197 0.000 0.801 120 P CB 0.465 32.017 31.700 -0.246 0.000 1.006 121 F N -1.627 117.902 119.950 -0.702 0.000 2.719 121 F HA 0.648 5.175 4.527 0.000 0.000 0.309 121 F C -1.716 173.783 175.800 -0.500 0.000 1.138 121 F CA -1.303 56.042 58.000 -1.091 0.000 0.943 121 F CB 0.683 39.465 39.000 -0.362 0.000 1.304 121 F HN 0.045 nan 8.300 nan 0.000 0.445 122 I N 1.977 122.366 120.570 -0.303 0.000 2.493 122 I HA 0.654 4.824 4.170 0.000 0.000 0.298 122 I C -0.434 175.725 176.117 0.070 0.000 0.998 122 I CA -0.778 60.345 61.300 -0.295 0.000 1.137 122 I CB 1.962 39.441 38.000 -0.870 0.000 1.310 122 I HN 0.750 nan 8.210 nan 0.000 0.445 123 S N 4.032 119.862 115.700 0.216 0.000 2.541 123 S HA 0.628 5.098 4.470 0.000 0.000 0.271 123 S C -1.274 173.678 174.600 0.587 0.000 1.133 123 S CA -0.417 58.082 58.200 0.499 0.000 0.876 123 S CB 1.363 64.956 63.200 0.654 0.000 1.105 123 S HN 0.685 nan 8.310 nan 0.000 0.470 124 c N 2.582 121.492 118.600 0.517 0.000 2.614 124 c HA 0.919 5.489 4.570 0.000 0.000 0.320 124 c C 0.969 175.139 174.090 0.133 0.000 1.200 124 c CA -0.556 55.994 56.329 0.368 0.000 1.700 124 c CB 1.268 43.959 42.510 0.301 0.000 2.275 124 c HN 1.014 nan 8.230 nan 0.000 0.492 125 S N 0.599 116.250 115.700 -0.080 0.000 2.618 125 S HA 0.346 4.816 4.470 0.000 0.000 0.284 125 S C 0.846 175.365 174.600 -0.135 0.000 1.102 125 S CA -0.120 57.809 58.200 -0.452 0.000 0.984 125 S CB -0.018 62.489 63.200 -1.154 0.000 1.280 125 S HN 0.911 nan 8.310 nan 0.000 0.525 126 H N 0.035 118.928 119.070 -0.295 0.000 2.539 126 H HA 0.415 4.971 4.556 0.000 0.000 0.267 126 H C 1.032 176.312 175.328 -0.081 0.000 0.982 126 H CA 0.278 56.257 56.048 -0.114 0.000 1.146 126 H CB -0.414 29.307 29.762 -0.068 0.000 1.382 126 H HN 0.465 nan 8.280 nan 0.000 0.577 127 L N -0.104 120.829 121.223 -0.483 0.000 2.885 127 L HA 0.242 4.582 4.340 0.000 0.000 0.251 127 L C 0.219 177.000 176.870 -0.148 0.000 1.071 127 L CA 0.059 54.687 54.840 -0.353 0.000 0.956 127 L CB 0.673 42.438 42.059 -0.491 0.000 1.483 127 L HN 0.194 nan 8.230 nan 0.000 0.525 128 E N -1.099 119.044 120.200 -0.095 0.000 2.446 128 E HA 0.523 4.873 4.350 0.000 0.000 0.276 128 E C -1.608 175.066 176.600 0.123 0.000 0.969 128 E CA -0.862 55.553 56.400 0.025 0.000 0.800 128 E CB 2.281 32.009 29.700 0.046 0.000 1.341 128 E HN -0.144 nan 8.360 nan 0.000 0.460 129 c N 0.548 119.229 118.600 0.134 0.000 2.455 129 c HA 0.674 5.244 4.570 0.000 0.000 0.320 129 c C -0.541 173.589 174.090 0.067 0.000 1.226 129 c CA -0.469 55.962 56.329 0.170 0.000 1.569 129 c CB 0.792 43.423 42.510 0.202 0.000 2.200 129 c HN 0.616 nan 8.230 nan 0.000 0.491 130 R N 1.161 121.678 120.500 0.029 0.000 2.795 130 R HA 0.618 4.958 4.340 0.000 0.000 0.275 130 R C -1.113 175.017 176.300 -0.284 0.000 0.981 130 R CA -0.504 55.463 56.100 -0.222 0.000 0.917 130 R CB 2.031 32.019 30.300 -0.520 0.000 1.202 130 R HN 0.629 nan 8.270 nan 0.000 0.469 131 T N 2.676 117.018 114.554 -0.355 0.000 2.744 131 T HA 0.419 4.769 4.350 0.000 0.000 0.291 131 T C -0.537 173.864 174.700 -0.499 0.000 0.957 131 T CA -0.199 61.706 62.100 -0.325 0.000 1.002 131 T CB 0.197 68.954 68.868 -0.186 0.000 0.919 131 T HN 0.165 nan 8.240 nan 0.000 0.468 132 F N 3.317 122.815 119.950 -0.754 0.000 2.403 132 F HA 0.781 5.308 4.527 0.000 0.000 0.326 132 F C 0.025 175.414 175.800 -0.686 0.000 1.081 132 F CA -1.135 56.262 58.000 -1.004 0.000 1.041 132 F CB 1.058 39.142 39.000 -1.527 0.000 1.234 132 F HN 0.587 nan 8.300 nan 0.000 0.503 133 F N -1.136 118.620 119.950 -0.324 0.000 2.744 133 F HA 0.559 5.087 4.527 0.000 0.000 0.311 133 F C -2.153 173.568 175.800 -0.132 0.000 1.144 133 F CA -1.532 56.343 58.000 -0.207 0.000 0.938 133 F CB 0.974 39.845 39.000 -0.215 0.000 1.292 133 F HN 0.155 nan 8.300 nan 0.000 0.444 134 L N 3.075 124.374 121.223 0.127 0.000 2.272 134 L HA 0.430 4.770 4.340 0.000 0.000 0.284 134 L C 0.406 177.334 176.870 0.097 0.000 1.045 134 L CA -0.671 54.206 54.840 0.061 0.000 0.842 134 L CB 1.330 43.454 42.059 0.108 0.000 1.224 134 L HN 0.950 nan 8.230 nan 0.000 0.430 135 T N -0.733 113.832 114.554 0.018 0.000 2.748 135 T HA 0.047 4.397 4.350 0.000 0.000 0.304 135 T C 0.642 175.362 174.700 0.033 0.000 1.041 135 T CA -0.441 61.637 62.100 -0.036 0.000 1.033 135 T CB 1.134 69.766 68.868 -0.392 0.000 0.995 135 T HN 0.474 nan 8.240 nan 0.000 0.536 136 Q N 0.147 119.994 119.800 0.078 0.000 2.188 136 Q HA 0.225 4.565 4.340 0.000 0.000 0.212 136 Q C 1.415 177.498 176.000 0.138 0.000 0.846 136 Q CA 0.441 56.317 55.803 0.122 0.000 0.989 136 Q CB 0.380 29.198 28.738 0.133 0.000 1.114 136 Q HN 1.226 nan 8.270 nan 0.000 0.488 137 G N 1.237 110.097 108.800 0.101 0.000 2.305 137 G HA2 -0.210 3.750 3.960 0.000 0.000 0.287 137 G HA3 -0.210 3.750 3.960 0.000 0.000 0.287 137 G C 0.116 175.101 174.900 0.141 0.000 1.036 137 G CA 0.607 45.781 45.100 0.124 0.000 0.887 137 G HN 0.590 nan 8.290 nan 0.000 0.505 138 A N -1.272 121.678 122.820 0.217 0.000 2.588 138 A HA 0.872 5.192 4.320 0.000 0.000 0.290 138 A C -0.654 177.024 177.584 0.158 0.000 1.136 138 A CA -0.761 51.368 52.037 0.154 0.000 0.681 138 A CB 1.139 20.221 19.000 0.137 0.000 1.282 138 A HN 0.785 nan 8.150 nan 0.000 0.421 139 L N 0.700 121.941 121.223 0.030 0.000 2.342 139 L HA 0.496 4.836 4.340 0.000 0.000 0.271 139 L C -0.425 176.383 176.870 -0.104 0.000 1.008 139 L CA -0.823 53.972 54.840 -0.076 0.000 0.818 139 L CB 1.592 43.558 42.059 -0.155 0.000 1.296 139 L HN 0.676 nan 8.230 nan 0.000 0.427 140 L N 2.689 123.811 121.223 -0.168 0.000 2.506 140 L HA -0.029 4.311 4.340 0.000 0.000 0.281 140 L C 1.030 177.781 176.870 -0.198 0.000 1.228 140 L CA 0.400 55.072 54.840 -0.280 0.000 0.850 140 L CB -0.148 41.750 42.059 -0.268 0.000 1.110 140 L HN 0.776 nan 8.230 nan 0.000 0.496 141 N N 0.529 119.083 118.700 -0.243 0.000 2.800 141 N HA -0.200 4.540 4.740 0.000 0.000 0.250 141 N C -0.629 174.850 175.510 -0.052 0.000 1.078 141 N CA 1.204 54.203 53.050 -0.085 0.000 0.804 141 N CB -0.793 37.668 38.487 -0.043 0.000 1.135 141 N HN 0.841 nan 8.380 nan 0.000 0.565 142 D N -0.533 119.835 120.400 -0.053 0.000 2.419 142 D HA 0.354 4.994 4.640 0.000 0.000 0.234 142 D C 1.339 177.647 176.300 0.014 0.000 1.014 142 D CA -0.368 53.634 54.000 0.003 0.000 0.919 142 D CB 0.951 41.773 40.800 0.037 0.000 1.366 142 D HN 0.162 nan 8.370 nan 0.000 0.490 143 K N 1.090 121.484 120.400 -0.010 0.000 2.209 143 K HA -0.172 4.148 4.320 0.000 0.000 0.204 143 K C 0.959 177.485 176.600 -0.123 0.000 1.048 143 K CA 1.140 57.376 56.287 -0.085 0.000 0.940 143 K CB -0.231 32.168 32.500 -0.169 0.000 0.729 143 K HN 0.485 nan 8.250 nan 0.000 0.451 144 H N 1.173 120.248 119.070 0.008 0.000 2.567 144 H HA 0.003 4.560 4.556 0.000 0.000 0.276 144 H C 1.752 177.099 175.328 0.032 0.000 1.016 144 H CA 1.278 57.331 56.048 0.010 0.000 1.186 144 H CB 0.251 30.008 29.762 -0.009 0.000 1.351 144 H HN 0.506 nan 8.280 nan 0.000 0.605 145 S N -0.194 115.573 115.700 0.111 0.000 2.593 145 S HA -0.063 4.407 4.470 0.000 0.000 0.217 145 S C 0.674 175.366 174.600 0.153 0.000 0.966 145 S CA -0.480 57.788 58.200 0.114 0.000 0.914 145 S CB -0.302 62.915 63.200 0.029 0.000 0.776 145 S HN 0.327 nan 8.310 nan 0.000 0.523 146 N N 1.020 119.784 118.700 0.107 0.000 2.305 146 N HA 0.192 4.932 4.740 0.000 0.000 0.232 146 N C 1.004 176.571 175.510 0.096 0.000 1.274 146 N CA 0.694 53.801 53.050 0.096 0.000 0.870 146 N CB -0.061 38.450 38.487 0.040 0.000 1.105 146 N HN 0.425 nan 8.380 nan 0.000 0.436 147 G N 1.089 109.932 108.800 0.073 0.000 2.468 147 G HA2 -0.320 3.640 3.960 0.000 0.000 0.311 147 G HA3 -0.320 3.640 3.960 0.000 0.000 0.311 147 G C 0.771 175.711 174.900 0.065 0.000 0.942 147 G CA 1.233 46.364 45.100 0.052 0.000 0.893 147 G HN 0.800 nan 8.290 nan 0.000 0.513 148 T N -2.740 111.875 114.554 0.102 0.000 3.308 148 T HA 0.181 4.532 4.350 0.000 0.000 0.255 148 T C 2.033 176.775 174.700 0.070 0.000 1.162 148 T CA 0.757 62.921 62.100 0.107 0.000 1.031 148 T CB 0.219 69.181 68.868 0.156 0.000 0.973 148 T HN 0.426 nan 8.240 nan 0.000 0.544 149 V N 1.520 121.453 119.914 0.032 0.000 2.970 149 V HA -0.169 3.951 4.120 0.000 0.000 0.260 149 V C 2.659 178.755 176.094 0.003 0.000 1.100 149 V CA 1.271 63.570 62.300 -0.002 0.000 1.122 149 V CB -0.968 30.836 31.823 -0.033 0.000 0.721 149 V HN 0.685 nan 8.190 nan 0.000 0.483 150 K N 0.345 120.753 120.400 0.012 0.000 2.015 150 K HA -0.313 4.007 4.320 0.000 0.000 0.216 150 K C 1.259 177.845 176.600 -0.023 0.000 1.052 150 K CA 2.147 58.431 56.287 -0.005 0.000 0.937 150 K CB -0.255 32.249 32.500 0.006 0.000 0.719 150 K HN 0.392 nan 8.250 nan 0.000 0.446 151 D N -0.808 119.589 120.400 -0.005 0.000 2.732 151 D HA -0.109 4.531 4.640 0.000 0.000 0.245 151 D C -0.506 175.764 176.300 -0.050 0.000 0.855 151 D CA 1.390 55.380 54.000 -0.017 0.000 1.838 151 D CB -0.624 40.146 40.800 -0.050 0.000 1.321 151 D HN 0.337 nan 8.370 nan 0.000 0.656 152 R N 0.616 121.004 120.500 -0.187 0.000 2.437 152 R HA 0.688 5.028 4.340 0.000 0.000 0.310 152 R C -0.409 175.778 176.300 -0.189 0.000 0.955 152 R CA -0.193 55.677 56.100 -0.384 0.000 0.851 152 R CB 2.291 31.972 30.300 -1.032 0.000 1.161 152 R HN 0.285 nan 8.270 nan 0.000 0.446 153 S N 1.237 116.938 115.700 0.000 0.000 2.615 153 S HA 0.414 4.884 4.470 0.000 0.000 0.269 153 S C -2.553 172.088 174.600 0.068 0.000 1.161 153 S CA -1.201 57.008 58.200 0.016 0.000 0.817 153 S CB 2.057 65.282 63.200 0.040 0.000 1.131 153 S HN 0.267 nan 8.310 nan 0.000 0.467 154 P HA 0.155 nan 4.420 nan 0.000 0.237 154 P C 0.356 177.534 177.300 -0.203 0.000 1.178 154 P CA 0.971 63.959 63.100 -0.186 0.000 0.766 154 P CB -0.305 31.198 31.700 -0.327 0.000 0.876 155 H N -2.507 116.633 119.070 0.116 0.000 2.592 155 H HA 0.220 4.776 4.556 0.000 0.000 0.265 155 H C 0.881 176.263 175.328 0.089 0.000 0.955 155 H CA -0.463 55.639 56.048 0.090 0.000 1.175 155 H CB 0.103 29.912 29.762 0.079 0.000 1.433 155 H HN -0.136 nan 8.280 nan 0.000 0.537 156 R N 2.465 123.074 120.500 0.182 0.000 2.484 156 R HA 0.056 4.396 4.340 0.000 0.000 0.293 156 R C -0.296 176.054 176.300 0.085 0.000 1.023 156 R CA 0.381 56.569 56.100 0.147 0.000 1.037 156 R CB 0.144 30.575 30.300 0.219 0.000 0.951 156 R HN 0.315 nan 8.270 nan 0.000 0.418 157 T N 1.483 116.046 114.554 0.014 0.000 2.900 157 T HA 0.424 4.774 4.350 0.000 0.000 0.295 157 T C -0.939 173.636 174.700 -0.207 0.000 1.044 157 T CA -1.058 61.006 62.100 -0.060 0.000 0.995 157 T CB 1.275 70.179 68.868 0.060 0.000 1.072 157 T HN 0.338 nan 8.240 nan 0.000 0.473 158 L N 3.489 124.522 121.223 -0.317 0.000 2.278 158 L HA 0.651 4.991 4.340 0.000 0.000 0.287 158 L C -0.617 175.879 176.870 -0.624 0.000 1.072 158 L CA -0.013 54.592 54.840 -0.392 0.000 0.819 158 L CB -0.212 41.675 42.059 -0.286 0.000 1.176 158 L HN 0.805 nan 8.230 nan 0.000 0.435 159 M N 3.470 122.568 119.600 -0.837 0.000 2.691 159 M HA 0.661 5.141 4.480 0.000 0.000 0.293 159 M C -0.411 175.010 176.300 -1.464 0.000 1.259 159 M CA -0.705 54.014 55.300 -0.968 0.000 0.827 159 M CB 2.466 34.628 32.600 -0.729 0.000 1.753 159 M HN 0.639 nan 8.290 nan 0.000 0.465 160 S N 0.131 115.193 115.700 -1.062 0.000 2.588 160 S HA 0.907 5.377 4.470 0.000 0.000 0.275 160 S C -0.893 173.443 174.600 -0.440 0.000 1.130 160 S CA -0.768 56.801 58.200 -1.052 0.000 0.855 160 S CB 1.812 64.028 63.200 -1.641 0.000 1.116 160 S HN 1.132 nan 8.310 nan 0.000 0.472 161 C N -1.210 117.945 119.300 -0.242 0.000 3.332 161 C HA 0.876 5.336 4.460 0.000 0.000 0.329 161 C C -3.218 171.660 174.990 -0.188 0.000 1.434 161 C CA -1.967 56.971 59.018 -0.135 0.000 1.314 161 C CB 0.456 28.208 27.740 0.019 0.000 1.664 161 C HN 0.672 nan 8.230 nan 0.000 0.457 162 P HA 0.267 nan 4.420 nan 0.000 0.271 162 P C 0.049 177.272 177.300 -0.129 0.000 1.218 162 P CA 0.062 63.087 63.100 -0.126 0.000 0.780 162 P CB 0.380 32.026 31.700 -0.090 0.000 0.901 163 V N -0.043 119.796 119.914 -0.124 0.000 2.694 163 V HA 0.326 4.446 4.120 0.000 0.000 0.306 163 V C 1.514 177.516 176.094 -0.153 0.000 1.054 163 V CA 0.583 62.800 62.300 -0.138 0.000 1.161 163 V CB -0.854 30.904 31.823 -0.108 0.000 0.916 163 V HN 0.992 nan 8.190 nan 0.000 0.490 164 G N 2.357 111.064 108.800 -0.155 0.000 2.199 164 G HA2 -0.213 3.747 3.960 0.000 0.000 0.254 164 G HA3 -0.213 3.747 3.960 0.000 0.000 0.254 164 G C -0.003 174.822 174.900 -0.126 0.000 0.982 164 G CA 0.352 45.361 45.100 -0.151 0.000 0.632 164 G HN 0.921 nan 8.290 nan 0.000 0.529 165 E N 0.678 120.804 120.200 -0.124 0.000 2.277 165 E HA 0.602 4.952 4.350 0.000 0.000 0.274 165 E C 0.637 177.155 176.600 -0.137 0.000 1.022 165 E CA -0.171 56.163 56.400 -0.110 0.000 0.853 165 E CB 1.359 31.004 29.700 -0.091 0.000 1.086 165 E HN 0.636 nan 8.360 nan 0.000 0.397 166 A N 4.446 127.190 122.820 -0.126 0.000 2.520 166 A HA 0.163 4.483 4.320 0.000 0.000 0.245 166 A C -2.035 175.429 177.584 -0.200 0.000 1.072 166 A CA -1.085 50.856 52.037 -0.160 0.000 0.761 166 A CB -0.337 18.588 19.000 -0.125 0.000 1.004 166 A HN 0.342 nan 8.150 nan 0.000 0.499 167 P HA 0.116 nan 4.420 nan 0.000 0.275 167 P C 0.006 177.212 177.300 -0.156 0.000 1.276 167 P CA 0.400 63.293 63.100 -0.344 0.000 0.782 167 P CB 1.386 32.477 31.700 -1.014 0.000 0.851 168 S N 3.549 119.177 115.700 -0.120 0.000 4.341 168 S HA 0.213 4.683 4.470 0.000 0.000 0.220 168 S C 0.659 175.011 174.600 -0.413 0.000 1.133 168 S CA -0.226 57.716 58.200 -0.430 0.000 1.679 168 S CB -0.724 62.250 63.200 -0.376 0.000 1.237 168 S HN 0.402 nan 8.310 nan 0.000 0.744 169 Y N 2.157 122.419 120.300 -0.065 0.000 4.839 169 Y HA -0.299 4.251 4.550 0.000 0.000 0.211 169 Y C 1.285 177.174 175.900 -0.018 0.000 0.979 169 Y CA 1.270 59.346 58.100 -0.039 0.000 1.868 169 Y CB -1.556 36.866 38.460 -0.063 0.000 1.589 169 Y HN 0.705 nan 8.280 nan 0.000 0.537 170 N N -1.655 117.093 118.700 0.080 0.000 2.118 170 N HA 0.088 4.828 4.740 0.000 0.000 0.226 170 N C -0.655 174.885 175.510 0.050 0.000 1.305 170 N CA 0.238 53.319 53.050 0.052 0.000 0.890 170 N CB 0.247 38.745 38.487 0.019 0.000 1.118 170 N HN 0.041 nan 8.380 nan 0.000 0.511 171 S N 0.958 116.723 115.700 0.107 0.000 2.480 171 S HA 0.313 4.783 4.470 0.000 0.000 0.286 171 S C -0.219 174.413 174.600 0.054 0.000 1.180 171 S CA -0.753 57.526 58.200 0.131 0.000 1.075 171 S CB 2.003 65.417 63.200 0.357 0.000 0.996 171 S HN 0.229 nan 8.310 nan 0.000 0.487 172 R N 2.430 122.891 120.500 -0.066 0.000 2.265 172 R HA 0.242 4.582 4.340 0.000 0.000 0.314 172 R C -0.788 175.450 176.300 -0.103 0.000 1.053 172 R CA -0.462 55.592 56.100 -0.076 0.000 0.931 172 R CB 0.320 30.524 30.300 -0.160 0.000 1.024 172 R HN 0.603 nan 8.270 nan 0.000 0.457 173 F N 4.219 124.092 119.950 -0.128 0.000 2.484 173 F HA 0.054 4.582 4.527 0.000 0.000 0.360 173 F C 0.693 176.404 175.800 -0.149 0.000 1.101 173 F CA 0.430 58.343 58.000 -0.145 0.000 1.251 173 F CB 0.912 39.861 39.000 -0.086 0.000 1.132 173 F HN 0.645 nan 8.300 nan 0.000 0.570 174 E N 2.378 121.946 120.200 -1.053 0.000 2.288 174 E HA 0.170 4.520 4.350 0.000 0.000 0.200 174 E C -0.163 175.951 176.600 -0.810 0.000 0.880 174 E CA 0.265 56.253 56.400 -0.687 0.000 0.971 174 E CB 0.683 30.134 29.700 -0.415 0.000 0.954 174 E HN 0.480 nan 8.360 nan 0.000 0.489 175 S N -0.218 114.783 115.700 -1.164 0.000 2.565 175 S HA 0.283 4.753 4.470 0.000 0.000 0.274 175 S C -1.228 173.154 174.600 -0.363 0.000 1.144 175 S CA -0.615 57.268 58.200 -0.529 0.000 0.849 175 S CB 1.651 64.686 63.200 -0.275 0.000 1.103 175 S HN -0.066 nan 8.310 nan 0.000 0.455 176 V N 2.540 122.450 119.914 -0.007 0.000 2.508 176 V HA 0.725 4.845 4.120 0.000 0.000 0.281 176 V C 0.420 176.441 176.094 -0.122 0.000 1.041 176 V CA 0.442 62.755 62.300 0.022 0.000 1.016 176 V CB 0.251 32.125 31.823 0.085 0.000 0.984 176 V HN 1.044 nan 8.190 nan 0.000 0.478 177 A N 5.486 128.225 122.820 -0.134 0.000 2.565 177 A HA 0.572 4.892 4.320 0.000 0.000 0.298 177 A C -0.381 177.148 177.584 -0.092 0.000 1.062 177 A CA -0.714 51.178 52.037 -0.241 0.000 0.723 177 A CB 1.013 19.887 19.000 -0.209 0.000 1.282 177 A HN 1.005 nan 8.150 nan 0.000 0.400 178 W N 1.347 122.650 121.300 0.005 0.000 3.005 178 W HA 0.560 5.220 4.660 0.000 0.000 0.374 178 W C -0.013 176.531 176.519 0.042 0.000 1.076 178 W CA 0.269 57.627 57.345 0.022 0.000 1.794 178 W CB 0.204 29.675 29.460 0.019 0.000 1.113 178 W HN 0.891 nan 8.180 nan 0.000 0.584 179 S N 0.827 116.599 115.700 0.121 0.000 2.535 179 S HA 0.710 5.181 4.470 0.000 0.000 0.272 179 S C -1.182 173.413 174.600 -0.007 0.000 1.149 179 S CA 0.004 58.293 58.200 0.149 0.000 0.888 179 S CB 1.362 64.713 63.200 0.252 0.000 1.110 179 S HN 0.406 nan 8.310 nan 0.000 0.463 180 A N 1.948 124.795 122.820 0.046 0.000 2.599 180 A HA 0.938 5.258 4.320 0.000 0.000 0.290 180 A C -0.663 176.901 177.584 -0.033 0.000 1.101 180 A CA -0.343 51.699 52.037 0.007 0.000 0.674 180 A CB 1.286 20.319 19.000 0.055 0.000 1.277 180 A HN 1.387 nan 8.150 nan 0.000 0.419 181 S N -1.225 114.436 115.700 -0.065 0.000 2.625 181 S HA 0.936 5.406 4.470 0.000 0.000 0.271 181 S C -1.100 173.456 174.600 -0.073 0.000 1.161 181 S CA 0.325 58.411 58.200 -0.190 0.000 0.820 181 S CB 1.660 64.782 63.200 -0.130 0.000 1.137 181 S HN 2.604 nan 8.310 nan 0.000 0.470 182 A N 0.521 123.292 122.820 -0.082 0.000 2.608 182 A HA 0.823 5.143 4.320 0.000 0.000 0.292 182 A C -0.830 176.822 177.584 0.114 0.000 1.066 182 A CA -0.216 51.767 52.037 -0.091 0.000 0.676 182 A CB 0.463 19.066 19.000 -0.660 0.000 1.277 182 A HN 2.223 nan 8.150 nan 0.000 0.413 183 c N -0.620 118.154 118.600 0.291 0.000 3.303 183 c HA 0.817 5.387 4.570 0.000 0.000 0.340 183 c C -0.832 173.412 174.090 0.258 0.000 1.274 183 c CA -0.761 55.792 56.329 0.373 0.000 1.234 183 c CB 0.472 43.125 42.510 0.239 0.000 1.532 183 c HN 1.353 nan 8.230 nan 0.000 0.483 184 H N 0.709 119.682 119.070 -0.162 0.000 2.466 184 H HA 0.546 5.102 4.556 0.000 0.000 0.338 184 H C 0.546 175.760 175.328 -0.189 0.000 1.091 184 H CA 0.140 55.889 56.048 -0.498 0.000 1.207 184 H CB 1.452 30.483 29.762 -1.219 0.000 1.466 184 H HN 0.837 nan 8.280 nan 0.000 0.493 185 D N 2.599 122.881 120.400 -0.197 0.000 2.349 185 D HA 0.133 4.773 4.640 0.000 0.000 0.214 185 D C 1.448 177.747 176.300 -0.003 0.000 1.063 185 D CA 0.600 54.582 54.000 -0.031 0.000 0.847 185 D CB 0.384 41.187 40.800 0.005 0.000 0.933 185 D HN 0.860 nan 8.370 nan 0.000 0.513 186 G N -0.899 107.964 108.800 0.104 0.000 2.259 186 G HA2 -0.294 3.666 3.960 0.000 0.000 0.217 186 G HA3 -0.294 3.666 3.960 0.000 0.000 0.217 186 G C 1.158 175.946 174.900 -0.187 0.000 1.001 186 G CA 0.454 45.538 45.100 -0.027 0.000 0.627 186 G HN 0.392 nan 8.290 nan 0.000 0.501 187 T N 0.036 114.484 114.554 -0.177 0.000 3.111 187 T HA 0.505 4.855 4.350 0.000 0.000 0.236 187 T C 0.998 175.519 174.700 -0.299 0.000 0.984 187 T CA 1.669 63.681 62.100 -0.146 0.000 1.195 187 T CB 0.207 69.050 68.868 -0.042 0.000 0.929 187 T HN 1.258 nan 8.240 nan 0.000 0.431 188 S N -1.013 114.230 115.700 -0.762 0.000 2.656 188 S HA 0.568 5.038 4.470 0.000 0.000 0.273 188 S C -1.964 171.952 174.600 -1.140 0.000 1.168 188 S CA -1.268 56.370 58.200 -0.936 0.000 0.817 188 S CB 0.821 63.641 63.200 -0.634 0.000 1.146 188 S HN 0.407 nan 8.310 nan 0.000 0.475 189 W N 1.106 122.117 121.300 -0.483 0.000 2.253 189 W HA 0.523 5.184 4.660 0.000 0.000 0.322 189 W C -0.132 176.269 176.519 -0.197 0.000 1.342 189 W CA -0.195 57.042 57.345 -0.179 0.000 1.218 189 W CB 0.651 30.155 29.460 0.073 0.000 1.205 189 W HN 0.528 nan 8.180 nan 0.000 0.551 190 L N 5.289 126.644 121.223 0.219 0.000 2.272 190 L HA 0.586 4.926 4.340 0.000 0.000 0.289 190 L C 0.152 177.125 176.870 0.172 0.000 1.032 190 L CA -0.153 54.809 54.840 0.204 0.000 0.810 190 L CB 0.746 42.921 42.059 0.193 0.000 1.205 190 L HN 0.383 nan 8.230 nan 0.000 0.422 191 T N 3.008 117.622 114.554 0.100 0.000 2.855 191 T HA 0.729 5.079 4.350 0.000 0.000 0.281 191 T C -0.201 174.486 174.700 -0.022 0.000 1.007 191 T CA -0.543 61.563 62.100 0.010 0.000 1.009 191 T CB 1.268 70.125 68.868 -0.019 0.000 0.983 191 T HN 0.489 nan 8.240 nan 0.000 0.455 192 I N 2.009 122.546 120.570 -0.055 0.000 2.439 192 I HA 0.559 4.729 4.170 0.000 0.000 0.283 192 I C 0.374 176.428 176.117 -0.107 0.000 1.023 192 I CA -0.808 60.443 61.300 -0.081 0.000 1.100 192 I CB 1.744 39.694 38.000 -0.084 0.000 1.238 192 I HN 0.971 nan 8.210 nan 0.000 0.445 193 G N 7.222 115.940 108.800 -0.137 0.000 2.544 193 G HA2 0.740 4.700 3.960 0.000 0.000 0.313 193 G HA3 0.740 4.700 3.960 0.000 0.000 0.313 193 G C -0.838 173.908 174.900 -0.257 0.000 1.316 193 G CA -0.404 44.585 45.100 -0.184 0.000 0.944 193 G HN 0.452 nan 8.290 nan 0.000 0.489 194 I N 1.860 122.200 120.570 -0.382 0.000 2.336 194 I HA 0.521 4.692 4.170 0.000 0.000 0.292 194 I C 0.420 175.928 176.117 -1.014 0.000 0.991 194 I CA -0.198 60.743 61.300 -0.599 0.000 1.227 194 I CB 1.865 39.477 38.000 -0.647 0.000 1.366 194 I HN 0.476 nan 8.210 nan 0.000 0.466 195 S N 3.176 118.423 115.700 -0.756 0.000 2.840 195 S HA 0.953 5.423 4.470 0.000 0.000 0.307 195 S C -0.375 174.111 174.600 -0.189 0.000 1.180 195 S CA 0.162 57.957 58.200 -0.675 0.000 0.846 195 S CB 1.686 64.703 63.200 -0.305 0.000 1.233 195 S HN 1.153 nan 8.310 nan 0.000 0.548 196 G N 1.336 110.199 108.800 0.106 0.000 2.631 196 G HA2 -0.009 3.951 3.960 0.000 0.000 0.504 196 G HA3 -0.009 3.951 3.960 0.000 0.000 0.504 196 G C -3.375 171.723 174.900 0.330 0.000 1.306 196 G CA -0.562 44.641 45.100 0.173 0.000 0.897 196 G HN 0.677 nan 8.290 nan 0.000 0.520 197 P HA 0.330 nan 4.420 nan 0.000 0.274 197 P C 0.326 177.713 177.300 0.145 0.000 1.231 197 P CA -0.231 62.947 63.100 0.129 0.000 0.790 197 P CB 0.533 32.273 31.700 0.067 0.000 0.951 198 D N 1.113 121.535 120.400 0.038 0.000 2.158 198 D HA -0.177 4.463 4.640 0.000 0.000 0.197 198 D C 1.199 177.511 176.300 0.020 0.000 0.995 198 D CA 1.601 55.597 54.000 -0.006 0.000 0.846 198 D CB -0.540 40.205 40.800 -0.091 0.000 0.941 198 D HN 0.528 nan 8.370 nan 0.000 0.456 199 N N -0.630 118.078 118.700 0.013 0.000 2.383 199 N HA 0.104 4.844 4.740 0.000 0.000 0.192 199 N C 0.756 176.274 175.510 0.013 0.000 1.141 199 N CA 0.479 53.529 53.050 -0.001 0.000 0.851 199 N CB 0.467 38.949 38.487 -0.009 0.000 0.976 199 N HN 0.102 nan 8.380 nan 0.000 0.465 200 G N -1.287 107.539 108.800 0.044 0.000 5.648 200 G HA2 0.469 4.429 3.960 0.000 0.000 0.192 200 G HA3 0.469 4.429 3.960 0.000 0.000 0.192 200 G C -0.230 174.711 174.900 0.068 0.000 0.694 200 G CA -0.090 45.037 45.100 0.045 0.000 0.654 200 G HN 0.483 nan 8.290 nan 0.000 0.324 201 A N -0.040 122.847 122.820 0.112 0.000 2.507 201 A HA 0.606 4.926 4.320 0.000 0.000 0.235 201 A C 0.395 177.987 177.584 0.012 0.000 1.070 201 A CA 0.514 52.619 52.037 0.112 0.000 0.768 201 A CB 1.110 20.252 19.000 0.235 0.000 1.011 201 A HN 1.599 nan 8.150 nan 0.000 0.502 202 V N 0.806 120.685 119.914 -0.058 0.000 2.709 202 V HA 0.743 4.863 4.120 0.000 0.000 0.308 202 V C 0.042 176.054 176.094 -0.137 0.000 1.062 202 V CA -0.119 62.142 62.300 -0.065 0.000 0.901 202 V CB 1.559 33.362 31.823 -0.034 0.000 1.003 202 V HN 1.719 nan 8.190 nan 0.000 0.425 203 A N 5.903 128.648 122.820 -0.125 0.000 2.276 203 A HA 0.726 5.046 4.320 0.000 0.000 0.300 203 A C -0.392 177.114 177.584 -0.129 0.000 1.235 203 A CA -0.405 51.535 52.037 -0.160 0.000 0.867 203 A CB 0.837 19.734 19.000 -0.172 0.000 1.137 203 A HN 1.255 nan 8.150 nan 0.000 0.527 204 V N 4.909 124.748 119.914 -0.125 0.000 2.383 204 V HA 0.252 4.372 4.120 0.000 0.000 0.275 204 V C 0.026 176.073 176.094 -0.078 0.000 1.036 204 V CA -0.220 62.029 62.300 -0.085 0.000 0.889 204 V CB 0.865 32.647 31.823 -0.069 0.000 0.985 204 V HN 0.712 nan 8.190 nan 0.000 0.459 205 L N 5.572 126.759 121.223 -0.061 0.000 2.289 205 L HA 0.602 4.942 4.340 0.000 0.000 0.285 205 L C -0.015 176.859 176.870 0.007 0.000 1.049 205 L CA -0.532 54.286 54.840 -0.037 0.000 0.804 205 L CB 1.035 43.065 42.059 -0.048 0.000 1.195 205 L HN 0.545 nan 8.230 nan 0.000 0.428 206 K N 3.212 123.633 120.400 0.036 0.000 2.345 206 K HA 0.398 4.718 4.320 0.000 0.000 0.255 206 K C -1.553 175.139 176.600 0.154 0.000 0.934 206 K CA -0.682 55.651 56.287 0.076 0.000 0.801 206 K CB 2.658 35.187 32.500 0.048 0.000 1.137 206 K HN 0.386 nan 8.250 nan 0.000 0.424 207 Y N 3.039 123.349 120.300 0.018 0.000 2.334 207 Y HA 0.084 4.634 4.550 0.000 0.000 0.336 207 Y C 0.310 176.236 175.900 0.043 0.000 0.960 207 Y CA -0.220 57.893 58.100 0.022 0.000 1.164 207 Y CB 0.778 39.232 38.460 -0.009 0.000 1.155 207 Y HN 0.827 nan 8.280 nan 0.000 0.478 208 N N 4.100 122.684 118.700 -0.194 0.000 2.725 208 N HA -0.216 4.524 4.740 0.000 0.000 0.249 208 N C 0.700 176.227 175.510 0.029 0.000 1.103 208 N CA 1.690 54.687 53.050 -0.089 0.000 0.707 208 N CB -1.183 37.224 38.487 -0.133 0.000 1.043 208 N HN 1.306 nan 8.380 nan 0.000 0.553 209 G N -1.177 107.655 108.800 0.054 0.000 2.225 209 G HA2 -0.304 3.656 3.960 0.000 0.000 0.254 209 G HA3 -0.304 3.656 3.960 0.000 0.000 0.254 209 G C 0.303 175.244 174.900 0.069 0.000 0.988 209 G CA 0.456 45.593 45.100 0.062 0.000 0.625 209 G HN 1.152 nan 8.290 nan 0.000 0.527 210 I N -0.286 120.329 120.570 0.075 0.000 2.359 210 I HA 0.681 4.851 4.170 0.000 0.000 0.294 210 I C 0.673 176.834 176.117 0.072 0.000 0.987 210 I CA -1.371 59.971 61.300 0.070 0.000 1.225 210 I CB 1.094 39.134 38.000 0.067 0.000 1.366 210 I HN 0.040 nan 8.210 nan 0.000 0.466 211 I N 5.973 126.573 120.570 0.051 0.000 2.752 211 I HA -0.065 4.106 4.170 0.000 0.000 0.289 211 I C 1.301 177.438 176.117 0.033 0.000 1.197 211 I CA 0.574 61.896 61.300 0.036 0.000 1.432 211 I CB 0.902 38.915 38.000 0.021 0.000 1.359 211 I HN 0.834 nan 8.210 nan 0.000 0.571 212 T N -0.435 114.135 114.554 0.026 0.000 2.975 212 T HA 0.261 4.612 4.350 0.000 0.000 0.261 212 T C 0.077 174.766 174.700 -0.018 0.000 0.984 212 T CA -0.276 61.828 62.100 0.007 0.000 0.911 212 T CB 0.505 69.378 68.868 0.008 0.000 1.127 212 T HN 0.619 nan 8.240 nan 0.000 0.514 213 D N -0.836 119.551 120.400 -0.021 0.000 2.764 213 D HA 0.475 5.116 4.640 0.000 0.000 0.293 213 D C -1.769 174.505 176.300 -0.043 0.000 1.287 213 D CA -0.110 53.869 54.000 -0.035 0.000 0.768 213 D CB 1.694 42.465 40.800 -0.048 0.000 1.288 213 D HN -0.018 nan 8.370 nan 0.000 0.426 214 T N 0.643 115.168 114.554 -0.048 0.000 2.982 214 T HA 0.663 5.013 4.350 0.000 0.000 0.321 214 T C -1.015 173.652 174.700 -0.056 0.000 1.229 214 T CA -0.382 61.687 62.100 -0.052 0.000 1.044 214 T CB 0.886 69.736 68.868 -0.030 0.000 1.184 214 T HN 0.252 nan 8.240 nan 0.000 0.477 215 I N 3.559 124.087 120.570 -0.070 0.000 2.468 215 I HA 0.366 4.536 4.170 0.000 0.000 0.285 215 I C -0.243 175.889 176.117 0.024 0.000 1.039 215 I CA -1.013 60.260 61.300 -0.044 0.000 1.074 215 I CB 1.953 39.842 38.000 -0.185 0.000 1.228 215 I HN 0.478 nan 8.210 nan 0.000 0.436 216 K N 3.719 124.172 120.400 0.089 0.000 2.143 216 K HA 0.466 4.786 4.320 0.000 0.000 0.272 216 K C 0.151 176.876 176.600 0.207 0.000 1.001 216 K CA -0.604 55.746 56.287 0.106 0.000 0.915 216 K CB 1.665 34.217 32.500 0.086 0.000 1.047 216 K HN 0.419 nan 8.250 nan 0.000 0.458 217 S N 2.079 117.850 115.700 0.118 0.000 2.784 217 S HA -0.102 4.368 4.470 0.000 0.000 0.322 217 S C 0.212 174.882 174.600 0.117 0.000 1.234 217 S CA -0.232 57.988 58.200 0.033 0.000 1.064 217 S CB -0.120 63.058 63.200 -0.037 0.000 0.787 217 S HN 0.831 nan 8.310 nan 0.000 0.506 218 W N 5.579 126.898 121.300 0.032 0.000 3.220 218 W HA 0.499 5.159 4.660 0.000 0.000 0.328 218 W C 1.088 177.608 176.519 0.001 0.000 1.205 218 W CA -0.635 56.720 57.345 0.018 0.000 1.773 218 W CB 0.249 29.722 29.460 0.022 0.000 1.086 218 W HN 0.495 nan 8.180 nan 0.000 0.622 219 R N 0.975 121.233 120.500 -0.403 0.000 2.531 219 R HA 0.068 4.408 4.340 0.000 0.000 0.316 219 R C 0.058 176.247 176.300 -0.185 0.000 0.955 219 R CA 0.028 55.959 56.100 -0.283 0.000 1.120 219 R CB -0.644 29.405 30.300 -0.419 0.000 1.361 219 R HN 0.106 nan 8.270 nan 0.000 0.534 220 N N 1.602 120.210 118.700 -0.153 0.000 2.725 220 N HA -0.208 4.532 4.740 0.000 0.000 0.249 220 N C -0.519 174.936 175.510 -0.093 0.000 1.103 220 N CA 0.962 53.961 53.050 -0.086 0.000 0.707 220 N CB -1.374 37.084 38.487 -0.049 0.000 1.043 220 N HN 0.233 nan 8.380 nan 0.000 0.553 221 N N 0.668 119.287 118.700 -0.136 0.000 2.726 221 N HA 0.312 5.052 4.740 0.000 0.000 0.253 221 N C -0.315 175.140 175.510 -0.091 0.000 1.530 221 N CA -0.378 52.607 53.050 -0.109 0.000 0.772 221 N CB -0.219 38.196 38.487 -0.120 0.000 1.220 221 N HN 0.278 nan 8.380 nan 0.000 0.508 222 I N 0.393 120.943 120.570 -0.033 0.000 6.793 222 I HA -0.317 3.853 4.170 0.000 0.000 0.126 222 I C -0.122 176.054 176.117 0.099 0.000 1.828 222 I CA -0.071 61.258 61.300 0.049 0.000 2.046 222 I CB -0.913 37.070 38.000 -0.027 0.000 3.541 222 I HN 0.316 nan 8.210 nan 0.000 0.172 223 L N 5.271 126.533 121.223 0.064 0.000 2.615 223 L HA 0.133 4.474 4.340 0.000 0.000 0.284 223 L C 0.881 177.852 176.870 0.168 0.000 1.237 223 L CA 1.133 55.976 54.840 0.006 0.000 0.905 223 L CB 0.130 42.175 42.059 -0.024 0.000 1.149 223 L HN 0.552 nan 8.230 nan 0.000 0.499 224 R N 2.404 122.985 120.500 0.134 0.000 2.716 224 R HA 0.709 5.049 4.340 0.000 0.000 0.271 224 R C -0.976 175.417 176.300 0.156 0.000 1.028 224 R CA -0.645 55.572 56.100 0.196 0.000 0.883 224 R CB 1.401 31.856 30.300 0.258 0.000 1.250 224 R HN 0.555 nan 8.270 nan 0.000 0.465 225 T N -1.378 113.261 114.554 0.142 0.000 2.565 225 T HA 0.173 4.523 4.350 0.000 0.000 0.266 225 T C 0.440 175.208 174.700 0.114 0.000 0.905 225 T CA -0.350 61.821 62.100 0.119 0.000 1.122 225 T CB 1.416 70.318 68.868 0.056 0.000 1.437 225 T HN 0.646 nan 8.240 nan 0.000 0.506 226 Q N 0.231 120.072 119.800 0.069 0.000 2.084 226 Q HA -0.040 4.300 4.340 0.000 0.000 0.202 226 Q C -0.115 175.921 176.000 0.059 0.000 0.978 226 Q CA 1.425 57.261 55.803 0.056 0.000 0.844 226 Q CB -0.013 28.729 28.738 0.007 0.000 0.898 226 Q HN 0.636 nan 8.270 nan 0.000 0.426 227 E N -0.031 120.171 120.200 0.003 0.000 2.722 227 E HA -0.183 4.167 4.350 0.000 0.000 0.265 227 E C -0.417 176.130 176.600 -0.088 0.000 1.081 227 E CA 1.177 57.616 56.400 0.064 0.000 0.781 227 E CB -2.232 27.677 29.700 0.348 0.000 1.372 227 E HN 0.448 nan 8.360 nan 0.000 0.423 228 S N -1.528 113.845 115.700 -0.544 0.000 2.636 228 S HA 0.409 4.879 4.470 0.000 0.000 0.268 228 S C -0.548 173.646 174.600 -0.677 0.000 1.159 228 S CA -0.564 57.294 58.200 -0.570 0.000 0.815 228 S CB 1.719 65.090 63.200 0.286 0.000 1.130 228 S HN 0.238 nan 8.310 nan 0.000 0.471 229 E N 0.442 120.554 120.200 -0.148 0.000 2.413 229 E HA 0.393 4.743 4.350 0.000 0.000 0.263 229 E C 0.715 177.379 176.600 0.106 0.000 1.015 229 E CA -0.701 55.746 56.400 0.077 0.000 0.916 229 E CB -0.098 29.832 29.700 0.382 0.000 0.947 229 E HN 0.832 nan 8.360 nan 0.000 0.440 230 c N 1.865 120.531 118.600 0.110 0.000 2.640 230 c HA 0.746 5.316 4.570 0.000 0.000 0.330 230 c C 0.573 174.800 174.090 0.228 0.000 1.416 230 c CA -0.432 55.997 56.329 0.167 0.000 2.396 230 c CB -0.169 42.429 42.510 0.147 0.000 2.330 230 c HN 0.834 nan 8.230 nan 0.000 0.704 231 A N -0.491 122.491 122.820 0.269 0.000 2.343 231 A HA 0.678 4.999 4.320 0.000 0.000 0.316 231 A C -0.711 177.076 177.584 0.338 0.000 1.104 231 A CA -0.318 51.888 52.037 0.281 0.000 0.768 231 A CB 0.575 19.711 19.000 0.227 0.000 1.213 231 A HN 1.054 nan 8.150 nan 0.000 0.456 232 c N 1.698 120.457 118.600 0.264 0.000 2.417 232 c HA 0.791 5.362 4.570 0.000 0.000 0.324 232 c C -0.226 174.002 174.090 0.230 0.000 1.240 232 c CA -0.404 56.067 56.329 0.237 0.000 1.632 232 c CB 0.917 43.516 42.510 0.149 0.000 2.241 232 c HN 0.668 nan 8.230 nan 0.000 0.499 233 V N 3.622 123.698 119.914 0.270 0.000 2.668 233 V HA 0.457 4.577 4.120 0.000 0.000 0.304 233 V C 0.134 176.331 176.094 0.171 0.000 1.071 233 V CA -0.474 61.951 62.300 0.209 0.000 0.894 233 V CB 1.731 33.688 31.823 0.223 0.000 1.008 233 V HN 0.949 nan 8.190 nan 0.000 0.425 234 N N 3.330 122.093 118.700 0.105 0.000 2.708 234 N HA -0.209 4.531 4.740 0.000 0.000 0.249 234 N C 1.021 176.565 175.510 0.057 0.000 1.097 234 N CA 2.022 55.117 53.050 0.074 0.000 0.710 234 N CB -0.971 37.565 38.487 0.081 0.000 1.032 234 N HN 1.965 nan 8.380 nan 0.000 0.551 235 G N -2.866 105.962 108.800 0.046 0.000 2.143 235 G HA2 -0.242 3.719 3.960 0.000 0.000 0.249 235 G HA3 -0.242 3.719 3.960 0.000 0.000 0.249 235 G C -0.085 174.799 174.900 -0.026 0.000 0.981 235 G CA 0.486 45.592 45.100 0.010 0.000 0.665 235 G HN 0.785 nan 8.290 nan 0.000 0.528 236 S N -0.874 114.817 115.700 -0.015 0.000 2.503 236 S HA 0.713 5.183 4.470 0.000 0.000 0.301 236 S C -0.024 174.411 174.600 -0.274 0.000 1.087 236 S CA -0.408 57.681 58.200 -0.184 0.000 1.042 236 S CB 2.359 65.440 63.200 -0.198 0.000 1.043 236 S HN 0.572 nan 8.310 nan 0.000 0.489 237 c N 2.610 120.941 118.600 -0.448 0.000 2.493 237 c HA 0.772 5.343 4.570 0.000 0.000 0.326 237 c C -0.915 172.869 174.090 -0.511 0.000 1.200 237 c CA -0.798 55.370 56.329 -0.268 0.000 1.739 237 c CB -0.041 42.438 42.510 -0.052 0.000 2.300 237 c HN 0.828 nan 8.230 nan 0.000 0.500 238 F N 0.903 120.955 119.950 0.170 0.000 2.540 238 F HA 0.685 5.213 4.527 0.000 0.000 0.317 238 F C 0.437 176.370 175.800 0.222 0.000 1.104 238 F CA -0.366 57.770 58.000 0.227 0.000 0.913 238 F CB 2.009 41.252 39.000 0.404 0.000 1.170 238 F HN 0.523 nan 8.300 nan 0.000 0.450 239 T N 1.356 116.129 114.554 0.366 0.000 2.838 239 T HA 0.830 5.180 4.350 0.000 0.000 0.292 239 T C -1.806 173.075 174.700 0.301 0.000 1.113 239 T CA -0.528 61.743 62.100 0.285 0.000 1.008 239 T CB 1.677 70.646 68.868 0.168 0.000 1.259 239 T HN 0.343 nan 8.240 nan 0.000 0.520 240 V N 2.674 122.741 119.914 0.255 0.000 2.709 240 V HA 0.652 4.772 4.120 0.000 0.000 0.308 240 V C -0.497 175.764 176.094 0.279 0.000 1.062 240 V CA -0.708 61.736 62.300 0.240 0.000 0.901 240 V CB 1.791 33.714 31.823 0.167 0.000 1.003 240 V HN 0.848 nan 8.190 nan 0.000 0.425 241 M N 2.380 122.213 119.600 0.387 0.000 2.619 241 M HA 0.626 5.106 4.480 0.000 0.000 0.297 241 M C -0.785 175.784 176.300 0.449 0.000 1.229 241 M CA -0.456 55.090 55.300 0.410 0.000 0.860 241 M CB 2.837 35.740 32.600 0.506 0.000 1.741 241 M HN 0.569 nan 8.290 nan 0.000 0.462 242 T N 0.382 115.121 114.554 0.308 0.000 2.876 242 T HA 0.517 4.868 4.350 0.000 0.000 0.289 242 T C -1.610 173.051 174.700 -0.064 0.000 1.014 242 T CA -0.569 61.661 62.100 0.217 0.000 0.986 242 T CB 1.853 70.865 68.868 0.239 0.000 1.021 242 T HN 0.553 nan 8.240 nan 0.000 0.458 243 D N 0.290 120.508 120.400 -0.302 0.000 2.964 243 D HA 0.645 5.285 4.640 0.000 0.000 0.234 243 D C -0.042 176.033 176.300 -0.375 0.000 1.223 243 D CA 0.413 54.099 54.000 -0.523 0.000 0.889 243 D CB 1.747 41.778 40.800 -1.282 0.000 1.609 243 D HN 0.968 nan 8.370 nan 0.000 0.523 244 G N 2.712 111.369 108.800 -0.239 0.000 2.334 244 G HA2 0.060 4.020 3.960 0.000 0.000 0.315 244 G HA3 0.060 4.020 3.960 0.000 0.000 0.315 244 G C -3.030 171.821 174.900 -0.081 0.000 1.284 244 G CA -0.983 44.015 45.100 -0.171 0.000 0.985 244 G HN 0.396 nan 8.290 nan 0.000 0.504 245 P HA 0.277 nan 4.420 nan 0.000 0.271 245 P C 0.942 178.273 177.300 0.052 0.000 1.216 245 P CA 0.430 63.498 63.100 -0.055 0.000 0.776 245 P CB 1.230 32.848 31.700 -0.136 0.000 0.881 246 S N 0.733 116.466 115.700 0.056 0.000 2.562 246 S HA -0.034 4.436 4.470 0.000 0.000 0.221 246 S C 1.260 175.792 174.600 -0.114 0.000 0.975 246 S CA 0.467 58.736 58.200 0.115 0.000 0.918 246 S CB -0.729 62.548 63.200 0.128 0.000 0.772 246 S HN 0.335 nan 8.310 nan 0.000 0.531 247 N N 1.384 119.988 118.700 -0.160 0.000 2.236 247 N HA 0.349 5.089 4.740 0.000 0.000 0.196 247 N C 0.430 175.624 175.510 -0.526 0.000 1.114 247 N CA 0.593 53.519 53.050 -0.207 0.000 0.859 247 N CB 0.894 39.302 38.487 -0.132 0.000 0.982 247 N HN 0.610 nan 8.380 nan 0.000 0.493 248 G N -1.187 107.061 108.800 -0.920 0.000 2.428 248 G HA2 0.101 4.061 3.960 0.000 0.000 0.305 248 G HA3 0.101 4.061 3.960 0.000 0.000 0.305 248 G C -1.611 172.432 174.900 -1.428 0.000 1.260 248 G CA -0.609 43.401 45.100 -1.817 0.000 0.853 248 G HN -0.068 nan 8.290 nan 0.000 0.480 249 Q N 0.333 119.378 119.800 -1.259 0.000 2.286 249 Q HA 0.498 4.838 4.340 0.000 0.000 0.290 249 Q C 0.314 176.188 176.000 -0.209 0.000 1.049 249 Q CA 0.775 56.311 55.803 -0.445 0.000 0.923 249 Q CB 1.145 29.774 28.738 -0.182 0.000 1.183 249 Q HN 0.935 nan 8.270 nan 0.000 0.383 250 A N 2.302 125.052 122.820 -0.116 0.000 2.486 250 A HA 0.674 4.994 4.320 0.000 0.000 0.277 250 A C -0.879 176.239 177.584 -0.777 0.000 1.282 250 A CA -0.472 51.372 52.037 -0.321 0.000 0.784 250 A CB 1.710 20.607 19.000 -0.173 0.000 1.350 250 A HN 0.550 nan 8.150 nan 0.000 0.454 251 S N -0.905 114.390 115.700 -0.673 0.000 2.454 251 S HA 0.725 5.195 4.470 0.000 0.000 0.306 251 S C -1.718 172.613 174.600 -0.450 0.000 1.100 251 S CA -0.315 57.575 58.200 -0.516 0.000 1.087 251 S CB 0.173 63.406 63.200 0.055 0.000 1.019 251 S HN 0.432 nan 8.310 nan 0.000 0.480 252 Y N 2.740 123.150 120.300 0.182 0.000 2.361 252 Y HA 0.567 5.117 4.550 0.000 0.000 0.337 252 Y C 0.249 176.138 175.900 -0.017 0.000 0.965 252 Y CA -1.006 57.161 58.100 0.110 0.000 1.091 252 Y CB 1.579 40.038 38.460 -0.002 0.000 1.182 252 Y HN 0.376 nan 8.280 nan 0.000 0.450 253 K N 3.852 124.324 120.400 0.119 0.000 2.371 253 K HA 0.630 4.950 4.320 0.000 0.000 0.251 253 K C -1.240 175.171 176.600 -0.314 0.000 0.934 253 K CA -0.809 55.307 56.287 -0.285 0.000 0.798 253 K CB 2.800 34.914 32.500 -0.643 0.000 1.204 253 K HN 0.615 nan 8.250 nan 0.000 0.427 254 I N 2.709 122.947 120.570 -0.552 0.000 2.359 254 I HA 0.346 4.516 4.170 0.000 0.000 0.294 254 I C -0.794 174.965 176.117 -0.597 0.000 0.987 254 I CA -0.675 60.335 61.300 -0.483 0.000 1.225 254 I CB 0.665 38.228 38.000 -0.728 0.000 1.366 254 I HN 0.340 nan 8.210 nan 0.000 0.466 255 F N 4.925 124.804 119.950 -0.119 0.000 2.495 255 F HA 0.461 4.988 4.527 0.000 0.000 0.327 255 F C 0.149 175.922 175.800 -0.044 0.000 1.103 255 F CA -0.754 57.194 58.000 -0.087 0.000 0.949 255 F CB 1.656 40.615 39.000 -0.068 0.000 1.142 255 F HN 0.289 nan 8.300 nan 0.000 0.457 256 K N 5.580 126.015 120.400 0.059 0.000 2.235 256 K HA 0.733 5.054 4.320 0.000 0.000 0.266 256 K C -1.116 175.384 176.600 -0.167 0.000 0.980 256 K CA -0.583 55.606 56.287 -0.163 0.000 0.849 256 K CB 0.977 33.446 32.500 -0.051 0.000 1.098 256 K HN 0.810 nan 8.250 nan 0.000 0.445 257 M N 1.619 121.047 119.600 -0.287 0.000 2.550 257 M HA 0.495 4.975 4.480 0.000 0.000 0.292 257 M C -1.450 174.717 176.300 -0.222 0.000 1.221 257 M CA -0.874 54.315 55.300 -0.186 0.000 0.873 257 M CB 2.329 34.859 32.600 -0.117 0.000 1.727 257 M HN 0.455 nan 8.290 nan 0.000 0.459 258 E N 0.903 120.987 120.200 -0.194 0.000 2.275 258 E HA 0.379 4.729 4.350 0.000 0.000 0.270 258 E C -1.259 175.147 176.600 -0.324 0.000 0.882 258 E CA -0.939 55.329 56.400 -0.220 0.000 0.758 258 E CB 2.275 31.873 29.700 -0.170 0.000 1.195 258 E HN 0.707 nan 8.360 nan 0.000 0.419 259 K N 1.323 121.397 120.400 -0.544 0.000 3.071 259 K HA -0.292 4.028 4.320 0.000 0.000 0.262 259 K C 0.655 176.783 176.600 -0.786 0.000 0.977 259 K CA 0.647 56.215 56.287 -1.199 0.000 0.721 259 K CB -1.577 30.430 32.500 -0.821 0.000 1.293 259 K HN 1.107 nan 8.250 nan 0.000 0.475 260 G N 0.286 108.866 108.800 -0.366 0.000 2.155 260 G HA2 -0.386 3.574 3.960 0.000 0.000 0.257 260 G HA3 -0.386 3.574 3.960 0.000 0.000 0.257 260 G C -0.066 174.772 174.900 -0.102 0.000 0.983 260 G CA 0.890 45.934 45.100 -0.094 0.000 0.676 260 G HN 0.441 nan 8.290 nan 0.000 0.528 261 K N 0.482 120.796 120.400 -0.144 0.000 2.244 261 K HA 0.593 4.913 4.320 0.000 0.000 0.260 261 K C 0.492 177.041 176.600 -0.085 0.000 0.951 261 K CA -0.841 55.386 56.287 -0.100 0.000 0.826 261 K CB 1.557 33.998 32.500 -0.099 0.000 1.108 261 K HN 0.008 nan 8.250 nan 0.000 0.433 262 V N 5.487 125.371 119.914 -0.050 0.000 2.485 262 V HA -0.039 4.081 4.120 0.000 0.000 0.287 262 V C 1.117 177.199 176.094 -0.022 0.000 1.022 262 V CA 0.107 62.402 62.300 -0.009 0.000 1.067 262 V CB 0.747 32.607 31.823 0.062 0.000 0.967 262 V HN 0.754 nan 8.190 nan 0.000 0.479 263 V N 1.712 121.605 119.914 -0.036 0.000 3.605 263 V HA 0.496 4.616 4.120 0.000 0.000 0.284 263 V C 0.343 176.418 176.094 -0.031 0.000 1.386 263 V CA 0.350 62.626 62.300 -0.041 0.000 1.053 263 V CB -0.236 31.553 31.823 -0.056 0.000 0.857 263 V HN 0.808 nan 8.190 nan 0.000 0.436 264 K N 0.587 120.970 120.400 -0.028 0.000 2.622 264 K HA 0.572 4.892 4.320 0.000 0.000 0.273 264 K C -1.262 175.279 176.600 -0.098 0.000 0.957 264 K CA 0.413 56.670 56.287 -0.050 0.000 0.861 264 K CB 2.137 34.619 32.500 -0.030 0.000 1.405 264 K HN 0.471 nan 8.250 nan 0.000 0.406 265 S N 0.659 116.243 115.700 -0.193 0.000 2.579 265 S HA 0.797 5.268 4.470 0.000 0.000 0.272 265 S C -1.484 172.881 174.600 -0.392 0.000 1.141 265 S CA -0.695 57.254 58.200 -0.418 0.000 0.843 265 S CB 2.095 64.903 63.200 -0.654 0.000 1.122 265 S HN 0.264 nan 8.310 nan 0.000 0.468 266 V N 1.332 120.948 119.914 -0.497 0.000 2.733 266 V HA 0.480 4.601 4.120 0.000 0.000 0.306 266 V C -0.620 175.207 176.094 -0.445 0.000 1.084 266 V CA -0.599 61.479 62.300 -0.370 0.000 0.905 266 V CB 1.733 33.408 31.823 -0.247 0.000 1.010 266 V HN 1.040 nan 8.190 nan 0.000 0.424 267 E N 4.348 124.340 120.200 -0.346 0.000 2.259 267 E HA 0.424 4.775 4.350 0.000 0.000 0.281 267 E C -0.707 175.748 176.600 -0.243 0.000 1.037 267 E CA -0.513 55.711 56.400 -0.294 0.000 0.854 267 E CB 0.879 30.445 29.700 -0.224 0.000 1.051 267 E HN 0.580 nan 8.360 nan 0.000 0.409 268 L N 3.950 125.003 121.223 -0.283 0.000 2.455 268 L HA 0.040 4.380 4.340 0.000 0.000 0.272 268 L C 0.388 177.243 176.870 -0.024 0.000 1.174 268 L CA 0.031 54.666 54.840 -0.343 0.000 0.869 268 L CB 0.313 42.168 42.059 -0.340 0.000 1.130 268 L HN 0.619 nan 8.230 nan 0.000 0.474 269 D N 3.597 124.059 120.400 0.104 0.000 2.522 269 D HA 0.349 4.989 4.640 0.000 0.000 0.218 269 D C -0.157 176.193 176.300 0.084 0.000 1.149 269 D CA -0.081 53.986 54.000 0.112 0.000 0.981 269 D CB 0.652 41.524 40.800 0.121 0.000 1.041 269 D HN 0.530 nan 8.370 nan 0.000 0.518 270 A N 4.559 127.446 122.820 0.112 0.000 3.297 270 A HA 0.371 4.691 4.320 0.000 0.000 0.304 270 A C -2.506 175.172 177.584 0.157 0.000 0.963 270 A CA -1.123 50.923 52.037 0.015 0.000 0.935 270 A CB 0.446 19.545 19.000 0.165 0.000 1.093 270 A HN 0.309 nan 8.150 nan 0.000 0.480 271 P HA 0.037 nan 4.420 nan 0.000 0.265 271 P C 0.370 177.851 177.300 0.302 0.000 1.193 271 P CA 0.745 63.975 63.100 0.217 0.000 0.765 271 P CB 0.849 32.627 31.700 0.131 0.000 0.823 272 N N 0.270 119.265 118.700 0.492 0.000 2.967 272 N HA -0.196 4.544 4.740 0.000 0.000 0.218 272 N C -0.617 175.294 175.510 0.668 0.000 0.870 272 N CA 1.298 54.658 53.050 0.516 0.000 1.030 272 N CB -1.734 36.922 38.487 0.280 0.000 1.027 272 N HN 0.324 nan 8.380 nan 0.000 0.603 273 Y N 0.294 120.836 120.300 0.403 0.000 2.326 273 Y HA 0.553 5.103 4.550 0.000 0.000 0.324 273 Y C 0.703 176.835 175.900 0.386 0.000 1.291 273 Y CA -0.288 58.017 58.100 0.341 0.000 1.348 273 Y CB 0.757 39.342 38.460 0.208 0.000 1.294 273 Y HN 0.197 nan 8.280 nan 0.000 0.525 274 H N 0.407 119.510 119.070 0.055 0.000 3.017 274 H HA 0.405 4.961 4.556 0.000 0.000 0.340 274 H C -2.083 172.935 175.328 -0.517 0.000 1.014 274 H CA -0.535 55.479 56.048 -0.058 0.000 1.341 274 H CB 0.482 30.430 29.762 0.311 0.000 1.739 274 H HN 0.506 nan 8.280 nan 0.000 0.506 275 Y N 2.896 122.691 120.300 -0.841 0.000 2.335 275 Y HA 0.450 5.000 4.550 0.000 0.000 0.338 275 Y C 0.065 175.856 175.900 -0.182 0.000 0.977 275 Y CA -0.568 57.263 58.100 -0.449 0.000 1.114 275 Y CB 1.966 40.114 38.460 -0.520 0.000 1.182 275 Y HN 0.621 nan 8.280 nan 0.000 0.463 276 E N 0.846 121.120 120.200 0.123 0.000 2.383 276 E HA 0.329 4.679 4.350 0.000 0.000 0.275 276 E C -1.259 175.413 176.600 0.120 0.000 0.918 276 E CA -0.839 55.657 56.400 0.160 0.000 0.764 276 E CB 1.329 31.156 29.700 0.212 0.000 1.252 276 E HN 0.627 nan 8.360 nan 0.000 0.449 277 E N 0.517 120.794 120.200 0.127 0.000 2.183 277 E HA -0.253 4.097 4.350 0.000 0.000 0.196 277 E C -0.893 175.758 176.600 0.086 0.000 1.364 277 E CA 0.127 56.584 56.400 0.095 0.000 0.700 277 E CB -1.547 28.166 29.700 0.021 0.000 1.106 277 E HN 0.340 nan 8.360 nan 0.000 0.347 278 c N 1.339 120.013 118.600 0.123 0.000 2.653 278 c HA 0.145 4.715 4.570 0.000 0.000 0.421 278 c C 1.174 175.343 174.090 0.132 0.000 1.334 278 c CA -0.255 56.157 56.329 0.138 0.000 1.885 278 c CB 0.458 43.068 42.510 0.168 0.000 2.645 278 c HN 0.390 nan 8.230 nan 0.000 0.601 279 S N 2.265 118.048 115.700 0.138 0.000 2.410 279 S HA 0.374 4.844 4.470 0.000 0.000 0.304 279 S C -0.301 174.406 174.600 0.178 0.000 1.095 279 S CA -0.441 57.852 58.200 0.155 0.000 1.089 279 S CB 0.217 63.504 63.200 0.144 0.000 0.968 279 S HN 0.828 nan 8.310 nan 0.000 0.480 280 c N 3.940 122.650 118.600 0.184 0.000 2.456 280 c HA 0.831 5.401 4.570 0.000 0.000 0.325 280 c C -0.482 173.736 174.090 0.214 0.000 1.217 280 c CA -1.040 55.367 56.329 0.130 0.000 1.687 280 c CB -0.309 42.279 42.510 0.130 0.000 2.270 280 c HN 0.935 nan 8.230 nan 0.000 0.499 281 Y N 0.792 121.138 120.300 0.078 0.000 2.534 281 Y HA 0.767 5.317 4.550 0.000 0.000 0.345 281 Y C -3.219 172.702 175.900 0.034 0.000 1.031 281 Y CA -3.076 55.093 58.100 0.114 0.000 1.022 281 Y CB 0.693 39.279 38.460 0.211 0.000 1.292 281 Y HN 0.415 nan 8.280 nan 0.000 0.459 282 P HA 0.289 nan 4.420 nan 0.000 0.284 282 P C -1.212 176.171 177.300 0.138 0.000 1.253 282 P CA -0.261 62.879 63.100 0.067 0.000 0.800 282 P CB 1.112 32.880 31.700 0.114 0.000 0.961 283 N N 1.746 120.450 118.700 0.006 0.000 2.655 283 N HA 0.360 5.100 4.740 0.000 0.000 0.277 283 N C -0.703 174.780 175.510 -0.045 0.000 1.177 283 N CA 0.029 53.093 53.050 0.024 0.000 0.882 283 N CB 0.494 39.024 38.487 0.072 0.000 1.481 283 N HN 0.505 nan 8.380 nan 0.000 0.547 284 A N 2.339 125.144 122.820 -0.025 0.000 2.791 284 A HA 0.100 4.420 4.320 0.000 0.000 0.292 284 A C 1.380 178.941 177.584 -0.039 0.000 1.487 284 A CA 1.859 53.877 52.037 -0.032 0.000 0.760 284 A CB -2.090 16.885 19.000 -0.043 0.000 1.031 284 A HN 2.135 nan 8.150 nan 0.000 0.503 285 G N -2.144 106.638 108.800 -0.031 0.000 2.148 285 G HA2 -0.172 3.788 3.960 0.000 0.000 0.254 285 G HA3 -0.172 3.788 3.960 0.000 0.000 0.254 285 G C -0.202 174.646 174.900 -0.086 0.000 0.981 285 G CA 1.055 46.137 45.100 -0.030 0.000 0.670 285 G HN 1.441 nan 8.290 nan 0.000 0.528 286 E N -1.178 118.934 120.200 -0.147 0.000 2.393 286 E HA 0.667 5.017 4.350 0.000 0.000 0.273 286 E C -0.983 175.381 176.600 -0.393 0.000 0.918 286 E CA -1.143 55.098 56.400 -0.265 0.000 0.773 286 E CB 1.729 31.300 29.700 -0.215 0.000 1.275 286 E HN 0.075 nan 8.360 nan 0.000 0.451 287 I N 0.995 121.159 120.570 -0.676 0.000 2.437 287 I HA 0.270 4.440 4.170 0.000 0.000 0.298 287 I C -0.169 175.444 176.117 -0.841 0.000 0.984 287 I CA -0.042 60.765 61.300 -0.821 0.000 1.214 287 I CB 1.906 39.210 38.000 -1.161 0.000 1.365 287 I HN 0.335 nan 8.210 nan 0.000 0.469 288 T N 4.512 118.603 114.554 -0.771 0.000 2.841 288 T HA 0.464 4.814 4.350 0.000 0.000 0.285 288 T C -1.074 173.369 174.700 -0.429 0.000 0.991 288 T CA -0.355 61.373 62.100 -0.619 0.000 0.966 288 T CB 0.791 69.181 68.868 -0.797 0.000 0.962 288 T HN 0.507 nan 8.240 nan 0.000 0.438 289 c N 3.382 121.945 118.600 -0.061 0.000 2.408 289 c HA 0.768 5.338 4.570 0.000 0.000 0.321 289 c C 0.089 174.334 174.090 0.259 0.000 1.245 289 c CA -0.815 55.577 56.329 0.105 0.000 1.523 289 c CB 0.665 43.279 42.510 0.172 0.000 2.178 289 c HN 0.693 nan 8.230 nan 0.000 0.488 290 V N 2.673 122.728 119.914 0.235 0.000 2.459 290 V HA 0.637 4.757 4.120 0.000 0.000 0.295 290 V C 0.096 176.279 176.094 0.147 0.000 1.029 290 V CA -0.140 62.301 62.300 0.234 0.000 0.874 290 V CB 1.264 33.216 31.823 0.215 0.000 0.985 290 V HN 1.137 nan 8.190 nan 0.000 0.438 291 c N 3.203 121.858 118.600 0.092 0.000 3.277 291 c HA 0.715 5.285 4.570 0.000 0.000 0.367 291 c C -0.025 174.044 174.090 -0.035 0.000 1.949 291 c CA -1.009 55.356 56.329 0.059 0.000 1.428 291 c CB 1.996 44.601 42.510 0.158 0.000 2.409 291 c HN 0.919 nan 8.230 nan 0.000 0.460 292 R N 1.250 121.733 120.500 -0.027 0.000 2.393 292 R HA 0.377 4.717 4.340 0.000 0.000 0.315 292 R C -1.625 174.678 176.300 0.005 0.000 0.952 292 R CA -0.043 56.034 56.100 -0.039 0.000 0.842 292 R CB 0.868 31.140 30.300 -0.047 0.000 1.163 292 R HN 0.814 nan 8.270 nan 0.000 0.450 293 D N 3.049 123.442 120.400 -0.011 0.000 2.411 293 D HA 0.037 4.677 4.640 0.000 0.000 0.225 293 D C 0.219 176.548 176.300 0.049 0.000 1.156 293 D CA -0.095 53.949 54.000 0.074 0.000 0.874 293 D CB 1.303 42.168 40.800 0.108 0.000 1.034 293 D HN 0.614 nan 8.370 nan 0.000 0.502 294 S N 2.713 118.433 115.700 0.033 0.000 2.572 294 S HA 0.060 4.530 4.470 0.000 0.000 0.228 294 S C 1.084 175.663 174.600 -0.036 0.000 0.963 294 S CA -0.739 57.464 58.200 0.005 0.000 0.939 294 S CB -0.066 63.169 63.200 0.058 0.000 0.804 294 S HN 0.582 nan 8.310 nan 0.000 0.480 295 W N 3.344 124.404 121.300 -0.400 0.000 2.924 295 W HA 0.285 4.945 4.660 0.000 0.000 0.273 295 W C 0.358 176.749 176.519 -0.213 0.000 1.046 295 W CA 1.305 58.388 57.345 -0.436 0.000 1.788 295 W CB -0.103 28.916 29.460 -0.735 0.000 1.127 295 W HN 0.561 nan 8.180 nan 0.000 0.571 296 H N -1.180 117.752 119.070 -0.230 0.000 3.083 296 H HA 0.570 5.126 4.556 0.000 0.000 0.217 296 H C -0.525 174.608 175.328 -0.325 0.000 1.397 296 H CA -1.065 54.751 56.048 -0.387 0.000 1.248 296 H CB -0.147 29.181 29.762 -0.722 0.000 2.199 296 H HN 0.108 nan 8.280 nan 0.000 0.521 297 G N -0.456 108.347 108.800 0.006 0.000 2.737 297 G HA2 0.406 4.366 3.960 0.000 0.000 0.290 297 G HA3 0.406 4.366 3.960 0.000 0.000 0.290 297 G C -0.041 174.824 174.900 -0.057 0.000 1.482 297 G CA -0.544 44.540 45.100 -0.028 0.000 1.017 297 G HN 0.201 nan 8.290 nan 0.000 0.529 298 S N 0.972 116.579 115.700 -0.153 0.000 2.486 298 S HA 0.031 4.501 4.470 0.000 0.000 0.220 298 S C 1.297 175.845 174.600 -0.088 0.000 1.011 298 S CA -0.013 58.071 58.200 -0.194 0.000 0.921 298 S CB -0.062 62.866 63.200 -0.454 0.000 0.785 298 S HN 0.832 nan 8.310 nan 0.000 0.517 299 N N 1.319 120.009 118.700 -0.016 0.000 2.476 299 N HA 0.245 4.986 4.740 0.000 0.000 0.276 299 N C -0.681 174.887 175.510 0.096 0.000 1.204 299 N CA -0.571 52.543 53.050 0.106 0.000 0.974 299 N CB 0.564 39.151 38.487 0.167 0.000 1.204 299 N HN -0.018 nan 8.380 nan 0.000 0.543 300 R N -0.018 120.493 120.500 0.017 0.000 2.368 300 R HA 0.423 4.763 4.340 0.000 0.000 0.302 300 R C -2.154 173.937 176.300 -0.349 0.000 1.002 300 R CA -1.560 54.473 56.100 -0.112 0.000 0.929 300 R CB 1.373 31.622 30.300 -0.084 0.000 1.073 300 R HN 0.542 nan 8.270 nan 0.000 0.464 301 P HA 0.111 nan 4.420 nan 0.000 0.277 301 P C -0.809 176.263 177.300 -0.379 0.000 1.240 301 P CA -0.174 62.130 63.100 -1.327 0.000 0.798 301 P CB 0.747 31.434 31.700 -1.687 0.000 0.979 302 W N 0.817 121.988 121.300 -0.214 0.000 2.975 302 W HA 0.648 5.308 4.660 0.000 0.000 0.342 302 W C -2.250 174.471 176.519 0.336 0.000 1.168 302 W CA -1.306 56.124 57.345 0.142 0.000 1.141 302 W CB 0.990 30.531 29.460 0.134 0.000 1.445 302 W HN -0.004 nan 8.180 nan 0.000 0.560 303 V N 2.164 122.475 119.914 0.662 0.000 2.668 303 V HA 0.386 4.506 4.120 0.000 0.000 0.304 303 V C -0.144 176.257 176.094 0.511 0.000 1.071 303 V CA -0.717 61.877 62.300 0.490 0.000 0.894 303 V CB 1.021 32.932 31.823 0.146 0.000 1.008 303 V HN 0.647 nan 8.190 nan 0.000 0.425 304 S N 3.848 119.881 115.700 0.557 0.000 2.568 304 S HA 1.011 5.481 4.470 0.000 0.000 0.302 304 S C -0.862 173.865 174.600 0.212 0.000 1.082 304 S CA -0.700 57.581 58.200 0.135 0.000 1.009 304 S CB 2.302 65.541 63.200 0.066 0.000 1.069 304 S HN 1.180 nan 8.310 nan 0.000 0.500 305 F N -1.195 118.762 119.950 0.013 0.000 2.693 305 F HA 0.656 5.183 4.527 0.000 0.000 0.309 305 F C -0.696 175.031 175.800 -0.120 0.000 1.129 305 F CA -1.217 56.779 58.000 -0.006 0.000 0.948 305 F CB 0.386 39.398 39.000 0.020 0.000 1.315 305 F HN 0.586 nan 8.300 nan 0.000 0.447 309 N N 0.764 119.549 118.700 0.142 0.000 2.322 309 N HA 0.089 4.829 4.740 0.000 0.000 0.194 309 N C 0.007 175.579 175.510 0.102 0.000 1.126 309 N CA 0.437 53.556 53.050 0.115 0.000 0.845 309 N CB 0.512 39.042 38.487 0.071 0.000 0.976 309 N HN 0.129 nan 8.380 nan 0.000 0.475 310 L N 0.213 121.512 121.223 0.126 0.000 4.496 310 L HA -0.248 4.092 4.340 0.000 0.000 0.419 310 L C -0.410 176.535 176.870 0.126 0.000 1.139 310 L CA 0.720 55.583 54.840 0.038 0.000 0.975 310 L CB -2.141 39.884 42.059 -0.056 0.000 2.099 310 L HN 0.206 nan 8.230 nan 0.000 0.818 311 E N -0.019 120.261 120.200 0.134 0.000 2.257 311 E HA 0.428 4.778 4.350 0.000 0.000 0.278 311 E C -0.124 176.587 176.600 0.184 0.000 1.049 311 E CA -0.099 56.359 56.400 0.097 0.000 0.876 311 E CB 0.497 30.217 29.700 0.033 0.000 1.035 311 E HN 0.383 nan 8.360 nan 0.000 0.419 312 Y N 0.171 120.520 120.300 0.082 0.000 2.602 312 Y HA 0.575 5.125 4.550 0.000 0.000 0.342 312 Y C -0.526 175.457 175.900 0.139 0.000 1.029 312 Y CA -1.254 56.936 58.100 0.151 0.000 1.080 312 Y CB 1.228 39.754 38.460 0.109 0.000 1.284 312 Y HN 0.295 nan 8.280 nan 0.000 0.485 313 Q N 2.575 122.592 119.800 0.363 0.000 2.413 313 Q HA 0.736 5.076 4.340 0.000 0.000 0.276 313 Q C -1.103 175.090 176.000 0.323 0.000 1.099 313 Q CA -1.174 54.815 55.803 0.309 0.000 0.814 313 Q CB 3.453 32.430 28.738 0.399 0.000 1.379 313 Q HN 0.826 nan 8.270 nan 0.000 0.436 314 I N -2.857 117.717 120.570 0.008 0.000 3.042 314 I HA 1.012 5.182 4.170 0.000 0.000 0.310 314 I C -0.275 175.373 176.117 -0.782 0.000 1.117 314 I CA -0.870 60.239 61.300 -0.317 0.000 1.003 314 I CB 2.469 40.552 38.000 0.138 0.000 1.228 314 I HN 0.688 nan 8.210 nan 0.000 0.443 315 G N 1.241 109.378 108.800 -1.105 0.000 2.320 315 G HA2 0.460 4.421 3.960 0.000 0.000 0.296 315 G HA3 0.460 4.421 3.960 0.000 0.000 0.296 315 G C -2.470 171.843 174.900 -0.978 0.000 1.306 315 G CA -0.623 43.962 45.100 -0.858 0.000 0.836 315 G HN 0.597 nan 8.290 nan 0.000 0.517 316 Y N -0.742 119.208 120.300 -0.583 0.000 2.587 316 Y HA 0.673 5.223 4.550 0.000 0.000 0.337 316 Y C 0.908 176.714 175.900 -0.157 0.000 1.065 316 Y CA -0.955 56.913 58.100 -0.387 0.000 1.126 316 Y CB 1.659 39.888 38.460 -0.385 0.000 1.279 316 Y HN 0.436 nan 8.280 nan 0.000 0.489 317 I N 1.636 122.176 120.570 -0.049 0.000 2.471 317 I HA -0.057 4.113 4.170 0.000 0.000 0.286 317 I C 0.331 176.383 176.117 -0.107 0.000 1.079 317 I CA 0.122 61.271 61.300 -0.251 0.000 1.398 317 I CB 0.594 38.448 38.000 -0.243 0.000 1.403 317 I HN 0.782 nan 8.210 nan 0.000 0.530 318 c N 3.273 121.793 118.600 -0.133 0.000 2.464 318 c HA -0.053 4.517 4.570 0.000 0.000 0.278 318 c C 1.783 175.832 174.090 -0.068 0.000 1.375 318 c CA 0.024 56.316 56.329 -0.062 0.000 1.761 318 c CB -0.725 41.760 42.510 -0.041 0.000 1.944 318 c HN 0.868 nan 8.230 nan 0.000 0.509 319 S N 0.963 116.603 115.700 -0.099 0.000 2.561 319 S HA 0.196 4.666 4.470 0.000 0.000 0.294 319 S C 1.311 175.751 174.600 -0.267 0.000 1.294 319 S CA 0.551 58.661 58.200 -0.151 0.000 1.055 319 S CB 0.644 63.754 63.200 -0.150 0.000 0.819 319 S HN 0.614 nan 8.310 nan 0.000 0.503 320 G N 3.098 111.683 108.800 -0.359 0.000 2.848 320 G HA2 0.097 4.057 3.960 0.000 0.000 0.208 320 G HA3 0.097 4.057 3.960 0.000 0.000 0.208 320 G C 0.215 174.573 174.900 -0.903 0.000 1.152 320 G CA -0.015 44.656 45.100 -0.715 0.000 0.789 320 G HN 0.674 nan 8.290 nan 0.000 0.531 321 V N 2.561 122.175 119.914 -0.500 0.000 2.287 321 V HA 0.236 4.356 4.120 0.000 0.000 0.246 321 V C -0.108 175.793 176.094 -0.322 0.000 1.165 321 V CA -0.786 61.290 62.300 -0.374 0.000 1.088 321 V CB -1.065 30.610 31.823 -0.247 0.000 1.242 321 V HN 0.197 nan 8.190 nan 0.000 0.497 322 F N 2.033 121.927 119.950 -0.093 0.000 2.572 322 F HA 0.287 4.814 4.527 0.000 0.000 0.370 322 F C 1.656 177.380 175.800 -0.127 0.000 1.103 322 F CA 0.325 58.266 58.000 -0.098 0.000 1.286 322 F CB 0.768 39.720 39.000 -0.079 0.000 1.105 322 F HN 0.472 nan 8.300 nan 0.000 0.583 323 G N 1.096 109.933 108.800 0.062 0.000 2.744 323 G HA2 -0.065 3.896 3.960 0.000 0.000 0.211 323 G HA3 -0.065 3.896 3.960 0.000 0.000 0.211 323 G C 0.136 174.992 174.900 -0.074 0.000 1.146 323 G CA 0.061 45.121 45.100 -0.067 0.000 0.787 323 G HN 0.518 nan 8.290 nan 0.000 0.534 324 D N -0.151 120.233 120.400 -0.027 0.000 2.466 324 D HA 0.285 4.925 4.640 0.000 0.000 0.262 324 D C -0.732 175.550 176.300 -0.030 0.000 1.177 324 D CA -0.651 53.323 54.000 -0.043 0.000 1.035 324 D CB 0.964 41.738 40.800 -0.043 0.000 1.105 324 D HN 0.024 nan 8.370 nan 0.000 0.551 325 N N 0.528 119.212 118.700 -0.027 0.000 2.478 325 N HA 0.279 5.019 4.740 0.000 0.000 0.291 325 N C -2.973 172.537 175.510 0.002 0.000 1.090 325 N CA -1.246 51.805 53.050 0.003 0.000 0.911 325 N CB 2.161 40.669 38.487 0.035 0.000 1.546 325 N HN 0.031 nan 8.380 nan 0.000 0.500 326 P HA 0.322 nan 4.420 nan 0.000 0.275 326 P C -0.830 176.461 177.300 -0.014 0.000 1.270 326 P CA 0.013 63.133 63.100 0.033 0.000 0.791 326 P CB 0.620 32.352 31.700 0.053 0.000 1.089 327 R N -2.395 118.089 120.500 -0.028 0.000 2.741 327 R HA 0.584 4.924 4.340 0.000 0.000 0.276 327 R C -3.248 173.005 176.300 -0.078 0.000 1.028 327 R CA -1.846 54.200 56.100 -0.091 0.000 0.865 327 R CB 0.071 30.351 30.300 -0.033 0.000 1.268 327 R HN 0.096 nan 8.270 nan 0.000 0.475 328 P HA 0.229 nan 4.420 nan 0.000 0.279 328 P C -0.928 176.448 177.300 0.127 0.000 1.276 328 P CA -0.699 62.367 63.100 -0.057 0.000 0.801 328 P CB 0.449 32.050 31.700 -0.164 0.000 1.127 329 N N 0.491 119.266 118.700 0.126 0.000 2.416 329 N HA 0.041 4.782 4.740 0.000 0.000 0.246 329 N C -0.189 175.464 175.510 0.238 0.000 1.260 329 N CA 0.263 53.399 53.050 0.143 0.000 0.897 329 N CB -0.406 38.130 38.487 0.082 0.000 1.110 329 N HN 0.360 nan 8.380 nan 0.000 0.439 330 D N -0.302 120.173 120.400 0.123 0.000 2.449 330 D HA 0.388 5.028 4.640 0.000 0.000 0.236 330 D C 0.950 177.234 176.300 -0.026 0.000 1.149 330 D CA 0.666 54.641 54.000 -0.041 0.000 0.878 330 D CB 0.626 41.374 40.800 -0.086 0.000 1.198 330 D HN 0.600 nan 8.370 nan 0.000 0.446 331 G N 0.061 108.755 108.800 -0.176 0.000 2.474 331 G HA2 0.235 4.195 3.960 0.000 0.000 0.234 331 G HA3 0.235 4.195 3.960 0.000 0.000 0.234 331 G C -1.076 173.749 174.900 -0.124 0.000 1.204 331 G CA -0.607 44.459 45.100 -0.056 0.000 0.939 331 G HN 0.354 nan 8.290 nan 0.000 0.491 332 T N 1.192 115.743 114.554 -0.005 0.000 2.761 332 T HA 0.544 4.894 4.350 0.000 0.000 0.296 332 T C 0.797 175.538 174.700 0.068 0.000 0.934 332 T CA 0.579 62.670 62.100 -0.014 0.000 1.091 332 T CB 0.869 69.738 68.868 0.001 0.000 0.896 332 T HN 0.898 nan 8.240 nan 0.000 0.515 340 P HA 0.220 nan 4.420 nan 0.000 0.258 340 P C 0.143 177.053 177.300 -0.651 0.000 1.187 340 P CA -0.087 62.318 63.100 -1.158 0.000 0.767 340 P CB 0.714 31.829 31.700 -0.976 0.000 0.770 341 V N 4.724 124.361 119.914 -0.462 0.000 2.370 341 V HA 0.047 4.167 4.120 0.000 0.000 0.257 341 V C 1.166 177.046 176.094 -0.356 0.000 1.064 341 V CA 0.081 62.162 62.300 -0.365 0.000 0.975 341 V CB -0.345 31.270 31.823 -0.347 0.000 1.067 341 V HN 0.625 nan 8.190 nan 0.000 0.485 345 G N 0.016 108.762 108.800 -0.090 0.000 4.511 345 G HA2 0.290 4.250 3.960 0.000 0.000 0.220 345 G HA3 0.290 4.250 3.960 0.000 0.000 0.220 345 G C 1.075 175.975 174.900 -0.000 0.000 0.733 345 G CA 0.514 45.571 45.100 -0.073 0.000 0.897 345 G HN 0.886 nan 8.290 nan 0.000 0.691 346 A N 0.223 123.064 122.820 0.035 0.000 1.883 346 A HA 0.063 4.383 4.320 0.000 0.000 0.217 346 A C 1.988 179.671 177.584 0.166 0.000 1.186 346 A CA 2.419 54.513 52.037 0.095 0.000 0.624 346 A CB -0.446 18.609 19.000 0.092 0.000 0.822 346 A HN 0.916 nan 8.150 nan 0.000 0.444 347 Y N -0.870 119.438 120.300 0.013 0.000 2.382 347 Y HA 0.388 4.938 4.550 0.000 0.000 0.292 347 Y C 1.251 177.175 175.900 0.041 0.000 1.151 347 Y CA 1.027 59.144 58.100 0.028 0.000 1.198 347 Y CB -0.369 38.111 38.460 0.033 0.000 1.195 347 Y HN 0.804 nan 8.280 nan 0.000 0.530 348 G N 0.668 109.364 108.800 -0.173 0.000 2.796 348 G HA2 0.035 3.995 3.960 0.000 0.000 0.571 348 G HA3 0.035 3.995 3.960 0.000 0.000 0.571 348 G C -1.506 173.191 174.900 -0.338 0.000 1.370 348 G CA -0.382 44.592 45.100 -0.210 0.000 0.856 348 G HN 1.009 nan 8.290 nan 0.000 0.538 349 V N -0.155 119.641 119.914 -0.197 0.000 3.098 349 V HA 0.674 4.794 4.120 0.000 0.000 0.294 349 V C 0.238 176.183 176.094 -0.249 0.000 1.351 349 V CA -0.111 62.089 62.300 -0.167 0.000 0.999 349 V CB 1.858 33.675 31.823 -0.009 0.000 1.104 349 V HN 1.329 nan 8.190 nan 0.000 0.438 350 K N 3.113 123.156 120.400 -0.595 0.000 2.448 350 K HA 0.559 4.879 4.320 0.000 0.000 0.278 350 K C 0.050 176.534 176.600 -0.195 0.000 1.009 350 K CA 0.994 56.969 56.287 -0.520 0.000 0.995 350 K CB 0.678 32.615 32.500 -0.937 0.000 0.917 350 K HN 1.048 nan 8.250 nan 0.000 0.481 351 G N 2.417 111.168 108.800 -0.082 0.000 2.749 351 G HA2 0.653 4.613 3.960 0.000 0.000 0.300 351 G HA3 0.653 4.613 3.960 0.000 0.000 0.300 351 G C -1.623 173.321 174.900 0.074 0.000 1.352 351 G CA -0.899 44.207 45.100 0.010 0.000 0.789 351 G HN 0.637 nan 8.290 nan 0.000 0.509 352 F N -1.897 117.975 119.950 -0.131 0.000 2.715 352 F HA 0.909 5.436 4.527 0.000 0.000 0.318 352 F C -0.547 175.158 175.800 -0.158 0.000 1.141 352 F CA -1.438 56.460 58.000 -0.170 0.000 0.950 352 F CB 1.727 40.554 39.000 -0.287 0.000 1.374 352 F HN 0.595 nan 8.300 nan 0.000 0.477 353 S N 0.114 115.724 115.700 -0.150 0.000 2.552 353 S HA 0.653 5.123 4.470 0.000 0.000 0.272 353 S C -1.938 172.658 174.600 -0.007 0.000 1.150 353 S CA -0.683 57.440 58.200 -0.129 0.000 0.849 353 S CB 1.374 64.607 63.200 0.054 0.000 1.113 353 S HN 0.570 nan 8.310 nan 0.000 0.458 354 F N 2.078 122.269 119.950 0.403 0.000 2.467 354 F HA 0.526 5.054 4.527 0.000 0.000 0.336 354 F C 0.229 176.222 175.800 0.323 0.000 1.123 354 F CA -0.740 57.440 58.000 0.300 0.000 0.964 354 F CB 1.536 40.747 39.000 0.351 0.000 1.136 354 F HN 0.366 nan 8.300 nan 0.000 0.447 355 K N 3.707 124.229 120.400 0.203 0.000 2.211 355 K HA 0.418 4.738 4.320 0.000 0.000 0.275 355 K C -2.018 174.494 176.600 -0.147 0.000 1.024 355 K CA -0.351 55.832 56.287 -0.174 0.000 0.887 355 K CB 0.625 32.491 32.500 -1.057 0.000 1.084 355 K HN 0.625 nan 8.250 nan 0.000 0.463 356 Y N 3.934 124.285 120.300 0.086 0.000 2.426 356 Y HA 0.292 4.843 4.550 0.000 0.000 0.325 356 Y C 0.948 176.893 175.900 0.076 0.000 0.989 356 Y CA 0.250 58.422 58.100 0.121 0.000 1.284 356 Y CB 1.763 40.379 38.460 0.261 0.000 1.104 356 Y HN 1.046 nan 8.280 nan 0.000 0.481 357 G N 2.809 111.647 108.800 0.063 0.000 2.629 357 G HA2 -0.417 3.543 3.960 0.000 0.000 0.313 357 G HA3 -0.417 3.543 3.960 0.000 0.000 0.313 357 G C 0.917 175.792 174.900 -0.042 0.000 1.217 357 G CA 0.875 45.985 45.100 0.016 0.000 0.994 357 G HN 0.586 nan 8.290 nan 0.000 0.549 358 N N 2.595 121.317 118.700 0.036 0.000 2.280 358 N HA 0.264 5.004 4.740 0.000 0.000 0.192 358 N C 0.921 176.477 175.510 0.076 0.000 1.109 358 N CA 0.989 54.079 53.050 0.068 0.000 0.855 358 N CB 0.494 39.025 38.487 0.073 0.000 0.974 358 N HN 0.801 nan 8.380 nan 0.000 0.482 359 G N 0.175 109.003 108.800 0.046 0.000 2.437 359 G HA2 0.527 4.487 3.960 0.000 0.000 0.319 359 G HA3 0.527 4.487 3.960 0.000 0.000 0.319 359 G C -0.384 174.574 174.900 0.097 0.000 1.158 359 G CA -0.319 44.681 45.100 -0.166 0.000 0.899 359 G HN -0.043 nan 8.290 nan 0.000 0.502 360 V N -1.781 118.117 119.914 -0.026 0.000 2.709 360 V HA 0.534 4.654 4.120 0.000 0.000 0.308 360 V C -1.198 175.115 176.094 0.366 0.000 1.062 360 V CA -1.425 61.067 62.300 0.321 0.000 0.901 360 V CB 1.706 33.714 31.823 0.309 0.000 1.003 360 V HN 0.747 nan 8.190 nan 0.000 0.425 361 W N 3.573 125.266 121.300 0.655 0.000 2.358 361 W HA 0.696 5.357 4.660 0.000 0.000 0.307 361 W C -0.146 176.490 176.519 0.195 0.000 1.203 361 W CA -0.185 57.492 57.345 0.554 0.000 1.279 361 W CB 1.148 31.068 29.460 0.768 0.000 1.264 361 W HN 0.464 nan 8.180 nan 0.000 0.474 362 I N 4.213 124.917 120.570 0.225 0.000 2.354 362 I HA 0.426 4.596 4.170 0.000 0.000 0.292 362 I C 0.789 176.680 176.117 -0.376 0.000 0.989 362 I CA -0.686 60.527 61.300 -0.144 0.000 1.188 362 I CB 1.162 39.057 38.000 -0.176 0.000 1.342 362 I HN 0.440 nan 8.210 nan 0.000 0.457 363 G N 6.250 114.554 108.800 -0.827 0.000 2.343 363 G HA2 0.740 4.700 3.960 0.000 0.000 0.319 363 G HA3 0.740 4.700 3.960 0.000 0.000 0.319 363 G C -0.682 173.702 174.900 -0.860 0.000 1.126 363 G CA -0.501 44.050 45.100 -0.915 0.000 0.889 363 G HN 0.771 nan 8.290 nan 0.000 0.457 364 R N 0.109 119.921 120.500 -1.146 0.000 2.734 364 R HA 0.663 5.003 4.340 0.000 0.000 0.271 364 R C -0.139 175.624 176.300 -0.895 0.000 1.021 364 R CA -0.804 54.818 56.100 -0.796 0.000 0.893 364 R CB 0.502 30.544 30.300 -0.431 0.000 1.244 364 R HN 0.550 nan 8.270 nan 0.000 0.464 365 T N -0.838 113.508 114.554 -0.347 0.000 2.856 365 T HA 0.151 4.502 4.350 0.000 0.000 0.306 365 T C 0.759 175.383 174.700 -0.125 0.000 1.062 365 T CA -0.422 61.620 62.100 -0.097 0.000 1.083 365 T CB 1.039 69.949 68.868 0.070 0.000 0.984 365 T HN 0.713 nan 8.240 nan 0.000 0.542 366 K N 0.387 120.768 120.400 -0.032 0.000 2.116 366 K HA 0.083 4.403 4.320 0.000 0.000 0.203 366 K C 1.453 178.050 176.600 -0.005 0.000 1.052 366 K CA 0.365 56.634 56.287 -0.030 0.000 0.952 366 K CB -0.026 32.476 32.500 0.004 0.000 0.729 366 K HN 0.600 nan 8.250 nan 0.000 0.446 367 S N -0.350 115.366 115.700 0.027 0.000 2.592 367 S HA 0.026 4.496 4.470 0.000 0.000 0.271 367 S C 0.944 175.568 174.600 0.040 0.000 1.326 367 S CA -0.289 57.935 58.200 0.040 0.000 1.024 367 S CB 1.252 64.492 63.200 0.068 0.000 0.921 367 S HN 0.113 nan 8.310 nan 0.000 0.527 368 T N 3.078 117.656 114.554 0.041 0.000 3.051 368 T HA 0.122 4.472 4.350 0.000 0.000 0.255 368 T C 1.217 175.946 174.700 0.049 0.000 1.085 368 T CA 0.445 62.569 62.100 0.040 0.000 1.109 368 T CB -0.151 68.739 68.868 0.037 0.000 0.921 368 T HN 0.594 nan 8.240 nan 0.000 0.488 369 N N 0.851 119.591 118.700 0.066 0.000 2.407 369 N HA 0.132 4.872 4.740 0.000 0.000 0.182 369 N C 0.528 176.109 175.510 0.118 0.000 1.079 369 N CA 0.189 53.287 53.050 0.080 0.000 0.882 369 N CB 0.671 39.202 38.487 0.073 0.000 1.106 369 N HN 0.419 nan 8.380 nan 0.000 0.461 370 S N -0.511 115.275 115.700 0.142 0.000 2.697 370 S HA 0.514 4.984 4.470 0.000 0.000 0.289 370 S C -0.525 174.210 174.600 0.225 0.000 1.149 370 S CA -0.927 57.395 58.200 0.204 0.000 0.850 370 S CB 2.051 65.418 63.200 0.279 0.000 1.151 370 S HN -0.055 nan 8.310 nan 0.000 0.491 371 R N 1.258 121.930 120.500 0.286 0.000 3.701 371 R HA 0.462 4.802 4.340 0.000 0.000 0.210 371 R C -0.679 175.860 176.300 0.399 0.000 1.598 371 R CA -0.022 56.259 56.100 0.303 0.000 1.427 371 R CB -0.045 30.422 30.300 0.279 0.000 1.339 371 R HN 0.516 nan 8.270 nan 0.000 0.720 372 S N 0.512 116.384 115.700 0.287 0.000 2.526 372 S HA 0.750 5.221 4.470 0.000 0.000 0.293 372 S C 0.064 174.755 174.600 0.152 0.000 1.092 372 S CA -0.407 57.910 58.200 0.195 0.000 0.980 372 S CB 2.142 65.370 63.200 0.045 0.000 1.048 372 S HN 0.786 nan 8.310 nan 0.000 0.483 373 G N 1.227 110.116 108.800 0.148 0.000 2.846 373 G HA2 -0.007 3.953 3.960 0.000 0.000 0.660 373 G HA3 -0.007 3.953 3.960 0.000 0.000 0.660 373 G C -1.137 173.944 174.900 0.300 0.000 1.464 373 G CA -0.404 44.794 45.100 0.163 0.000 0.891 373 G HN 0.845 nan 8.290 nan 0.000 0.552 374 F N 0.539 120.547 119.950 0.097 0.000 2.665 374 F HA 0.638 5.165 4.527 0.000 0.000 0.308 374 F C -0.477 175.357 175.800 0.056 0.000 1.112 374 F CA 0.064 58.117 58.000 0.089 0.000 0.972 374 F CB 1.859 40.954 39.000 0.159 0.000 1.295 374 F HN 1.068 nan 8.300 nan 0.000 0.440 375 E N 4.691 124.694 120.200 -0.329 0.000 2.392 375 E HA 0.474 4.824 4.350 0.000 0.000 0.279 375 E C -2.006 174.415 176.600 -0.298 0.000 0.964 375 E CA -1.167 55.142 56.400 -0.151 0.000 0.777 375 E CB 2.253 31.878 29.700 -0.124 0.000 1.249 375 E HN 0.394 nan 8.360 nan 0.000 0.449 376 M N 2.495 122.046 119.600 -0.081 0.000 2.268 376 M HA 0.517 4.997 4.480 0.000 0.000 0.344 376 M C -0.720 175.713 176.300 0.221 0.000 1.106 376 M CA -0.673 54.623 55.300 -0.007 0.000 1.010 376 M CB 0.772 33.348 32.600 -0.040 0.000 1.649 376 M HN 0.613 nan 8.290 nan 0.000 0.443 377 I N 2.221 122.893 120.570 0.169 0.000 2.545 377 I HA 0.388 4.559 4.170 0.000 0.000 0.292 377 I C -1.074 175.017 176.117 -0.043 0.000 1.040 377 I CA -0.582 60.698 61.300 -0.033 0.000 1.068 377 I CB 2.492 40.231 38.000 -0.435 0.000 1.251 377 I HN 0.714 nan 8.210 nan 0.000 0.424 378 W N 7.374 128.368 121.300 -0.510 0.000 2.294 378 W HA 0.339 4.999 4.660 0.000 0.000 0.314 378 W C -1.323 175.000 176.519 -0.326 0.000 1.044 378 W CA -0.422 56.411 57.345 -0.853 0.000 1.284 378 W CB 1.294 29.892 29.460 -1.436 0.000 1.231 378 W HN 0.460 nan 8.180 nan 0.000 0.419 379 D N 9.419 129.339 120.400 -0.800 0.000 2.460 379 D HA 0.318 4.958 4.640 0.000 0.000 0.232 379 D C -2.275 173.342 176.300 -1.138 0.000 1.079 379 D CA -2.181 51.398 54.000 -0.701 0.000 0.864 379 D CB 1.759 42.365 40.800 -0.323 0.000 1.048 379 D HN 0.063 nan 8.370 nan 0.000 0.523 380 P HA 0.126 nan 4.420 nan 0.000 0.272 380 P C -0.315 176.722 177.300 -0.438 0.000 1.240 380 P CA -0.300 62.223 63.100 -0.961 0.000 0.791 380 P CB 0.370 31.779 31.700 -0.485 0.000 0.978 381 N N -0.263 118.302 118.700 -0.225 0.000 2.669 381 N HA -0.172 4.568 4.740 0.000 0.000 0.266 381 N C 0.786 176.225 175.510 -0.119 0.000 1.024 381 N CA 1.355 54.339 53.050 -0.109 0.000 0.766 381 N CB -1.768 36.666 38.487 -0.089 0.000 0.898 381 N HN 0.835 nan 8.380 nan 0.000 0.548 382 G N -1.698 107.051 108.800 -0.086 0.000 2.529 382 G HA2 -0.040 3.920 3.960 0.000 0.000 0.174 382 G HA3 -0.040 3.920 3.960 0.000 0.000 0.174 382 G C 0.731 175.646 174.900 0.026 0.000 1.373 382 G CA 0.086 45.135 45.100 -0.086 0.000 0.820 382 G HN 0.410 nan 8.290 nan 0.000 0.962 383 W N 2.925 124.170 121.300 -0.092 0.000 2.476 383 W HA -0.013 4.647 4.660 0.000 0.000 0.281 383 W C 1.679 178.206 176.519 0.014 0.000 1.230 383 W CA 2.118 59.439 57.345 -0.041 0.000 1.287 383 W CB 0.219 29.639 29.460 -0.068 0.000 1.108 383 W HN 0.245 nan 8.180 nan 0.000 0.567 384 T N -2.685 111.977 114.554 0.181 0.000 2.985 384 T HA 0.143 4.493 4.350 0.000 0.000 0.254 384 T C 0.297 175.027 174.700 0.051 0.000 1.021 384 T CA -0.054 62.122 62.100 0.127 0.000 0.957 384 T CB 0.534 69.505 68.868 0.172 0.000 1.047 384 T HN -0.225 nan 8.240 nan 0.000 0.511 385 E N 1.384 121.593 120.200 0.015 0.000 2.264 385 E HA 0.461 4.811 4.350 0.000 0.000 0.260 385 E C -0.010 176.564 176.600 -0.044 0.000 0.961 385 E CA -0.571 55.819 56.400 -0.016 0.000 0.834 385 E CB 1.584 31.267 29.700 -0.029 0.000 1.230 385 E HN 0.061 nan 8.360 nan 0.000 0.412 386 T N -0.623 113.902 114.554 -0.049 0.000 3.086 386 T HA 0.002 4.352 4.350 0.000 0.000 0.250 386 T C -0.152 174.491 174.700 -0.094 0.000 1.074 386 T CA -0.152 61.907 62.100 -0.068 0.000 0.988 386 T CB -0.386 68.454 68.868 -0.047 0.000 0.988 386 T HN 0.491 nan 8.240 nan 0.000 0.530 387 D N 2.097 122.444 120.400 -0.089 0.000 2.658 387 D HA -0.038 4.602 4.640 0.000 0.000 0.230 387 D C 1.011 177.235 176.300 -0.126 0.000 1.118 387 D CA 0.230 54.169 54.000 -0.100 0.000 0.848 387 D CB 0.508 41.249 40.800 -0.099 0.000 1.160 387 D HN 0.196 nan 8.370 nan 0.000 0.497 388 S N 0.754 116.377 115.700 -0.129 0.000 2.671 388 S HA 0.095 4.565 4.470 0.000 0.000 0.220 388 S C 0.417 174.982 174.600 -0.059 0.000 0.951 388 S CA -0.281 57.835 58.200 -0.141 0.000 0.932 388 S CB -0.615 62.493 63.200 -0.153 0.000 0.777 388 S HN 0.598 nan 8.310 nan 0.000 0.508 389 S N 1.185 116.832 115.700 -0.088 0.000 2.549 389 S HA 0.817 5.287 4.470 0.000 0.000 0.297 389 S C -0.534 174.002 174.600 -0.106 0.000 1.115 389 S CA -0.981 57.125 58.200 -0.158 0.000 1.059 389 S CB 0.781 63.855 63.200 -0.209 0.000 1.046 389 S HN 0.551 nan 8.310 nan 0.000 0.506 390 F N -0.829 119.022 119.950 -0.165 0.000 2.629 390 F HA 0.777 5.304 4.527 0.000 0.000 0.316 390 F C 0.699 176.408 175.800 -0.153 0.000 1.081 390 F CA -1.139 56.734 58.000 -0.213 0.000 0.954 390 F CB 1.005 39.884 39.000 -0.201 0.000 1.337 390 F HN 0.430 nan 8.300 nan 0.000 0.474 391 S N 0.019 115.733 115.700 0.023 0.000 2.412 391 S HA 0.298 4.769 4.470 0.000 0.000 0.223 391 S C 0.376 175.106 174.600 0.217 0.000 1.048 391 S CA 0.517 58.750 58.200 0.055 0.000 0.954 391 S CB 0.269 63.537 63.200 0.114 0.000 0.840 391 S HN 0.403 nan 8.310 nan 0.000 0.503 395 Q N 3.923 123.900 119.800 0.294 0.000 2.327 395 Q HA 0.244 4.584 4.340 0.000 0.000 0.270 395 Q C -1.163 174.978 176.000 0.235 0.000 1.022 395 Q CA -0.708 55.273 55.803 0.296 0.000 0.773 395 Q CB 1.288 30.263 28.738 0.395 0.000 1.251 395 Q HN 0.493 nan 8.270 nan 0.000 0.457 396 D N 4.142 124.679 120.400 0.230 0.000 2.425 396 D HA 0.073 4.713 4.640 0.000 0.000 0.247 396 D C 0.337 176.824 176.300 0.311 0.000 1.147 396 D CA 0.221 54.352 54.000 0.219 0.000 0.879 396 D CB 1.265 42.180 40.800 0.192 0.000 1.179 396 D HN 0.547 nan 8.370 nan 0.000 0.456 397 I N 1.528 122.291 120.570 0.322 0.000 3.673 397 I HA 0.032 4.202 4.170 0.000 0.000 0.281 397 I C 0.113 176.522 176.117 0.487 0.000 1.182 397 I CA 0.574 62.135 61.300 0.436 0.000 1.391 397 I CB 0.652 38.863 38.000 0.351 0.000 1.383 397 I HN 0.138 nan 8.210 nan 0.000 0.456 398 V N 1.006 121.138 119.914 0.363 0.000 2.686 398 V HA 0.726 4.846 4.120 0.000 0.000 0.306 398 V C -0.164 176.017 176.094 0.146 0.000 1.065 398 V CA -1.406 61.049 62.300 0.258 0.000 0.894 398 V CB 1.470 33.476 31.823 0.304 0.000 1.004 398 V HN 0.168 nan 8.190 nan 0.000 0.424 399 A N 3.958 126.804 122.820 0.043 0.000 2.483 399 A HA 0.419 4.739 4.320 0.000 0.000 0.238 399 A C 1.185 178.770 177.584 0.001 0.000 1.070 399 A CA 0.017 52.056 52.037 0.004 0.000 0.770 399 A CB -0.079 18.886 19.000 -0.057 0.000 1.008 399 A HN 0.881 nan 8.150 nan 0.000 0.497 400 I N 1.241 121.807 120.570 -0.007 0.000 2.530 400 I HA -0.247 3.923 4.170 0.000 0.000 0.257 400 I C 2.286 178.345 176.117 -0.097 0.000 1.179 400 I CA 1.805 63.090 61.300 -0.026 0.000 1.440 400 I CB -0.843 37.145 38.000 -0.020 0.000 1.087 400 I HN 0.815 nan 8.210 nan 0.000 0.440 401 T N -3.024 111.461 114.554 -0.116 0.000 3.085 401 T HA 0.048 4.398 4.350 0.000 0.000 0.263 401 T C 0.566 175.085 174.700 -0.301 0.000 1.127 401 T CA 0.256 62.243 62.100 -0.188 0.000 1.103 401 T CB -0.268 68.518 68.868 -0.136 0.000 0.921 401 T HN 0.193 nan 8.240 nan 0.000 0.510 402 D N 0.170 120.427 120.400 -0.238 0.000 2.342 402 D HA 0.283 4.923 4.640 0.000 0.000 0.243 402 D C -0.749 175.450 176.300 -0.170 0.000 1.019 402 D CA -0.713 53.133 54.000 -0.256 0.000 0.864 402 D CB 1.217 41.969 40.800 -0.080 0.000 1.315 402 D HN 0.381 nan 8.370 nan 0.000 0.468 403 W N 1.417 122.763 121.300 0.077 0.000 2.193 403 W HA 0.136 4.796 4.660 0.000 0.000 0.338 403 W C 1.417 178.014 176.519 0.131 0.000 1.310 403 W CA -0.233 57.167 57.345 0.092 0.000 1.243 403 W CB 0.507 30.006 29.460 0.065 0.000 1.165 403 W HN 0.293 nan 8.180 nan 0.000 0.566 404 S N 1.670 117.635 115.700 0.442 0.000 3.986 404 S HA 0.981 5.451 4.470 0.000 0.000 0.228 404 S C 0.224 175.025 174.600 0.335 0.000 1.044 404 S CA -0.198 58.218 58.200 0.361 0.000 1.556 404 S CB 1.377 64.814 63.200 0.394 0.000 1.056 404 S HN 0.890 nan 8.310 nan 0.000 0.715 405 G N -0.666 108.342 108.800 0.347 0.000 2.566 405 G HA2 0.333 4.293 3.960 0.000 0.000 0.138 405 G HA3 0.333 4.293 3.960 0.000 0.000 0.138 405 G C -1.604 173.585 174.900 0.481 0.000 1.133 405 G CA -0.734 44.577 45.100 0.352 0.000 1.037 405 G HN 0.511 nan 8.290 nan 0.000 0.491 406 Y N 1.527 121.998 120.300 0.286 0.000 2.546 406 Y HA 0.485 5.035 4.550 0.000 0.000 0.351 406 Y C 1.315 177.379 175.900 0.274 0.000 1.266 406 Y CA -0.119 58.175 58.100 0.323 0.000 1.487 406 Y CB 0.764 39.505 38.460 0.468 0.000 1.365 406 Y HN 0.813 nan 8.280 nan 0.000 0.642 407 S N -0.790 114.999 115.700 0.149 0.000 2.570 407 S HA 0.912 5.382 4.470 0.000 0.000 0.270 407 S C -0.563 173.555 174.600 -0.803 0.000 1.149 407 S CA -0.467 57.532 58.200 -0.336 0.000 0.837 407 S CB 2.065 65.343 63.200 0.130 0.000 1.124 407 S HN 1.019 nan 8.310 nan 0.000 0.465 408 G N 0.438 108.241 108.800 -1.662 0.000 2.677 408 G HA2 0.627 4.588 3.960 0.000 0.000 0.291 408 G HA3 0.627 4.588 3.960 0.000 0.000 0.291 408 G C -0.747 173.565 174.900 -0.980 0.000 1.435 408 G CA -0.340 44.134 45.100 -1.043 0.000 0.826 408 G HN 1.344 nan 8.290 nan 0.000 0.491 409 S N -0.778 114.676 115.700 -0.410 0.000 2.601 409 S HA 0.833 5.303 4.470 0.000 0.000 0.271 409 S C -0.410 174.384 174.600 0.323 0.000 1.305 409 S CA -0.393 57.683 58.200 -0.206 0.000 1.022 409 S CB 0.886 64.012 63.200 -0.124 0.000 0.940 409 S HN 1.646 nan 8.310 nan 0.000 0.525 410 F N -0.450 119.651 119.950 0.252 0.000 2.645 410 F HA 0.869 5.396 4.527 0.000 0.000 0.310 410 F C -0.954 175.009 175.800 0.273 0.000 1.102 410 F CA -1.210 56.989 58.000 0.331 0.000 0.952 410 F CB 0.633 39.884 39.000 0.418 0.000 1.326 410 F HN 0.523 nan 8.300 nan 0.000 0.456 411 V N 1.407 121.506 119.914 0.310 0.000 4.665 411 V HA 0.596 4.716 4.120 0.000 0.000 0.293 411 V C 0.303 176.491 176.094 0.157 0.000 1.444 411 V CA 0.071 62.444 62.300 0.121 0.000 0.868 411 V CB 1.468 33.413 31.823 0.203 0.000 1.311 411 V HN 1.429 nan 8.190 nan 0.000 0.455 412 L N -0.933 120.330 121.223 0.066 0.000 2.346 412 L HA -0.198 4.143 4.340 0.000 0.000 0.468 412 L C 1.183 178.073 176.870 0.033 0.000 0.714 412 L CA 2.748 57.617 54.840 0.049 0.000 3.079 412 L CB -1.738 40.352 42.059 0.052 0.000 0.758 412 L HN 0.674 nan 8.230 nan 0.000 0.731 413 T N -0.784 113.787 114.554 0.028 0.000 3.039 413 T HA 0.454 4.804 4.350 0.000 0.000 0.250 413 T C 1.440 176.145 174.700 0.008 0.000 1.052 413 T CA 1.402 63.510 62.100 0.014 0.000 1.125 413 T CB 0.265 69.133 68.868 -0.000 0.000 0.908 413 T HN 1.360 nan 8.240 nan 0.000 0.473 414 G N 0.899 109.706 108.800 0.012 0.000 2.225 414 G HA2 -0.205 3.755 3.960 0.000 0.000 0.254 414 G HA3 -0.205 3.755 3.960 0.000 0.000 0.254 414 G C 0.071 174.971 174.900 -0.001 0.000 0.988 414 G CA 0.056 45.160 45.100 0.007 0.000 0.625 414 G HN 0.387 nan 8.290 nan 0.000 0.527 415 L N 1.678 122.897 121.223 -0.007 0.000 2.474 415 L HA 0.413 4.753 4.340 0.000 0.000 0.259 415 L C 1.443 178.306 176.870 -0.011 0.000 1.232 415 L CA 0.716 55.546 54.840 -0.016 0.000 0.821 415 L CB 0.580 42.621 42.059 -0.030 0.000 1.108 415 L HN 0.378 nan 8.230 nan 0.000 0.495 416 D N -1.299 119.092 120.400 -0.015 0.000 2.388 416 D HA 0.132 4.772 4.640 0.000 0.000 0.221 416 D C -0.033 176.260 176.300 -0.013 0.000 1.133 416 D CA -0.250 53.744 54.000 -0.011 0.000 0.831 416 D CB -0.234 40.559 40.800 -0.011 0.000 0.962 416 D HN 0.449 nan 8.370 nan 0.000 0.502 417 c N -1.828 116.760 118.600 -0.019 0.000 3.332 417 c HA 0.695 5.265 4.570 0.000 0.000 0.329 417 c C -0.527 173.546 174.090 -0.028 0.000 1.434 417 c CA -1.363 54.952 56.329 -0.023 0.000 1.314 417 c CB 0.537 43.028 42.510 -0.032 0.000 1.664 417 c HN 0.112 nan 8.230 nan 0.000 0.457 418 I N 2.235 122.786 120.570 -0.032 0.000 2.297 418 I HA 0.374 4.544 4.170 0.000 0.000 0.291 418 I C 0.614 176.677 176.117 -0.091 0.000 1.033 418 I CA -0.040 61.241 61.300 -0.031 0.000 1.253 418 I CB 0.662 38.666 38.000 0.007 0.000 1.396 418 I HN 0.714 nan 8.210 nan 0.000 0.476 419 R N 9.651 130.086 120.500 -0.109 0.000 2.316 419 R HA 0.313 4.653 4.340 0.000 0.000 0.314 419 R C -2.442 173.696 176.300 -0.269 0.000 1.069 419 R CA -1.249 54.737 56.100 -0.191 0.000 0.959 419 R CB 0.749 30.941 30.300 -0.179 0.000 0.987 419 R HN 0.261 nan 8.270 nan 0.000 0.446 420 P HA 0.151 nan 4.420 nan 0.000 0.281 420 P C -0.778 176.300 177.300 -0.369 0.000 1.252 420 P CA -0.388 62.329 63.100 -0.639 0.000 0.778 420 P CB 1.109 32.053 31.700 -1.259 0.000 0.895 421 c N 3.798 122.182 118.600 -0.360 0.000 3.108 421 c HA 0.848 5.418 4.570 0.000 0.000 0.321 421 c C -0.275 173.664 174.090 -0.252 0.000 1.357 421 c CA -0.303 55.749 56.329 -0.462 0.000 1.562 421 c CB 1.328 42.927 42.510 -1.518 0.000 2.003 421 c HN 0.723 nan 8.230 nan 0.000 0.460 422 F N -0.179 119.589 119.950 -0.303 0.000 2.668 422 F HA 0.855 5.382 4.527 0.000 0.000 0.309 422 F C -1.394 174.495 175.800 0.149 0.000 1.117 422 F CA -1.156 56.633 58.000 -0.352 0.000 0.951 422 F CB 0.873 39.242 39.000 -1.052 0.000 1.323 422 F HN 0.823 nan 8.300 nan 0.000 0.451 423 W N 1.378 122.839 121.300 0.269 0.000 2.882 423 W HA 0.870 5.530 4.660 0.000 0.000 0.345 423 W C -2.293 174.365 176.519 0.231 0.000 1.125 423 W CA -1.581 55.881 57.345 0.194 0.000 1.167 423 W CB 1.039 30.621 29.460 0.202 0.000 1.431 423 W HN 0.541 nan 8.180 nan 0.000 0.543 424 V N 1.287 121.508 119.914 0.511 0.000 2.709 424 V HA 0.215 4.335 4.120 0.000 0.000 0.308 424 V C -0.292 176.087 176.094 0.475 0.000 1.062 424 V CA -0.824 61.663 62.300 0.311 0.000 0.901 424 V CB 1.753 33.536 31.823 -0.067 0.000 1.003 424 V HN 0.621 nan 8.190 nan 0.000 0.425 425 E N 4.514 125.032 120.200 0.530 0.000 2.200 425 E HA 0.463 4.813 4.350 0.000 0.000 0.283 425 E C -1.332 175.430 176.600 0.270 0.000 1.015 425 E CA -0.568 56.060 56.400 0.379 0.000 0.819 425 E CB 1.096 31.046 29.700 0.416 0.000 1.081 425 E HN 0.639 nan 8.360 nan 0.000 0.397 426 L N 6.855 128.204 121.223 0.209 0.000 2.287 426 L HA 0.400 4.740 4.340 0.000 0.000 0.280 426 L C -0.038 176.934 176.870 0.169 0.000 1.055 426 L CA -0.563 54.404 54.840 0.212 0.000 0.863 426 L CB 0.477 42.661 42.059 0.208 0.000 1.245 426 L HN 0.505 nan 8.230 nan 0.000 0.432 427 I N 4.170 124.829 120.570 0.149 0.000 2.416 427 I HA 0.245 4.415 4.170 0.000 0.000 0.288 427 I C 0.216 176.316 176.117 -0.028 0.000 1.051 427 I CA -0.210 61.117 61.300 0.045 0.000 1.375 427 I CB 0.408 38.402 38.000 -0.009 0.000 1.407 427 I HN 0.516 nan 8.210 nan 0.000 0.516 428 R N 4.524 124.995 120.500 -0.048 0.000 2.711 428 R HA 0.809 5.150 4.340 0.000 0.000 0.284 428 R C 0.212 176.252 176.300 -0.432 0.000 0.968 428 R CA -0.521 55.472 56.100 -0.178 0.000 0.924 428 R CB 1.621 31.926 30.300 0.009 0.000 1.162 428 R HN 0.901 nan 8.270 nan 0.000 0.465 429 G N 1.563 109.959 108.800 -0.672 0.000 2.418 429 G HA2 -0.205 3.755 3.960 0.000 0.000 0.206 429 G HA3 -0.205 3.755 3.960 0.000 0.000 0.206 429 G C -0.879 173.666 174.900 -0.592 0.000 1.202 429 G CA -0.795 43.760 45.100 -0.908 0.000 1.061 429 G HN 0.483 nan 8.290 nan 0.000 0.563 430 R N 1.270 121.478 120.500 -0.486 0.000 2.594 430 R HA 0.408 4.748 4.340 0.000 0.000 0.272 430 R C -1.306 174.837 176.300 -0.261 0.000 1.074 430 R CA -0.600 55.308 56.100 -0.320 0.000 1.105 430 R CB 0.843 31.004 30.300 -0.232 0.000 1.008 430 R HN 0.336 nan 8.270 nan 0.000 0.472 431 P HA 0.016 nan 4.420 nan 0.000 0.239 431 P C 0.225 177.385 177.300 -0.233 0.000 1.188 431 P CA 0.599 63.585 63.100 -0.190 0.000 0.794 431 P CB 0.434 32.059 31.700 -0.125 0.000 0.937 432 K N 0.321 120.504 120.400 -0.363 0.000 2.211 432 K HA 0.021 4.341 4.320 0.000 0.000 0.203 432 K C 0.893 177.324 176.600 -0.282 0.000 1.050 432 K CA 0.968 57.004 56.287 -0.419 0.000 0.945 432 K CB 0.012 31.898 32.500 -1.024 0.000 0.732 432 K HN 0.431 nan 8.250 nan 0.000 0.451 436 T N -1.069 113.310 114.554 -0.292 0.000 2.864 436 T HA 0.741 5.091 4.350 0.000 0.000 0.289 436 T C 1.089 175.635 174.700 -0.258 0.000 1.082 436 T CA -0.869 61.015 62.100 -0.361 0.000 1.009 436 T CB 1.015 69.281 68.868 -1.003 0.000 1.234 436 T HN 0.742 nan 8.240 nan 0.000 0.526 437 I N -2.081 118.439 120.570 -0.084 0.000 3.793 437 I HA 0.409 4.580 4.170 0.000 0.000 0.315 437 I C 0.124 176.289 176.117 0.080 0.000 1.275 437 I CA -0.771 60.547 61.300 0.030 0.000 1.214 437 I CB -0.121 37.957 38.000 0.130 0.000 1.018 437 I HN 0.599 nan 8.210 nan 0.000 0.439 438 W N 0.668 121.935 121.300 -0.056 0.000 2.992 438 W HA 0.717 5.378 4.660 0.000 0.000 0.342 438 W C -1.415 175.052 176.519 -0.085 0.000 1.176 438 W CA -1.061 56.249 57.345 -0.057 0.000 1.118 438 W CB 0.672 30.101 29.460 -0.052 0.000 1.457 438 W HN -0.326 nan 8.180 nan 0.000 0.573 439 T N 1.633 116.329 114.554 0.237 0.000 2.921 439 T HA 0.492 4.842 4.350 0.000 0.000 0.297 439 T C -1.166 173.703 174.700 0.282 0.000 1.013 439 T CA -0.271 61.885 62.100 0.093 0.000 0.990 439 T CB 2.090 70.943 68.868 -0.025 0.000 1.023 439 T HN 0.539 nan 8.240 nan 0.000 0.447 440 S N 0.739 116.613 115.700 0.289 0.000 2.625 440 S HA 0.873 5.343 4.470 0.000 0.000 0.271 440 S C -1.074 173.608 174.600 0.136 0.000 1.161 440 S CA -0.529 57.802 58.200 0.218 0.000 0.820 440 S CB 1.719 65.058 63.200 0.231 0.000 1.137 440 S HN 1.073 nan 8.310 nan 0.000 0.470 441 G N 0.778 109.625 108.800 0.078 0.000 2.571 441 G HA2 0.611 4.571 3.960 0.000 0.000 0.304 441 G HA3 0.611 4.571 3.960 0.000 0.000 0.304 441 G C -0.957 173.964 174.900 0.037 0.000 1.314 441 G CA -0.281 44.857 45.100 0.064 0.000 0.975 441 G HN 0.626 nan 8.290 nan 0.000 0.485 442 S N -0.792 114.947 115.700 0.065 0.000 2.730 442 S HA 0.838 5.308 4.470 0.000 0.000 0.284 442 S C 0.330 174.962 174.600 0.054 0.000 1.153 442 S CA -0.344 57.881 58.200 0.041 0.000 0.995 442 S CB 1.381 64.629 63.200 0.079 0.000 1.058 442 S HN 1.288 nan 8.310 nan 0.000 0.552 443 S N 0.445 116.164 115.700 0.032 0.000 2.569 443 S HA 0.788 5.258 4.470 0.000 0.000 0.280 443 S C -0.757 173.878 174.600 0.058 0.000 1.111 443 S CA -0.913 57.328 58.200 0.069 0.000 0.887 443 S CB 0.880 64.083 63.200 0.005 0.000 1.095 443 S HN 0.719 nan 8.310 nan 0.000 0.476 444 I N -0.611 120.023 120.570 0.106 0.000 3.002 444 I HA 0.930 5.100 4.170 0.000 0.000 0.310 444 I C -0.588 175.530 176.117 0.001 0.000 1.087 444 I CA -0.990 60.305 61.300 -0.008 0.000 1.017 444 I CB 2.243 40.268 38.000 0.042 0.000 1.226 444 I HN 0.898 nan 8.210 nan 0.000 0.443 445 S N 1.665 117.204 115.700 -0.267 0.000 2.579 445 S HA 0.822 5.292 4.470 0.000 0.000 0.272 445 S C -1.335 172.910 174.600 -0.592 0.000 1.141 445 S CA -0.614 57.505 58.200 -0.136 0.000 0.843 445 S CB 1.831 65.184 63.200 0.255 0.000 1.122 445 S HN 0.579 nan 8.310 nan 0.000 0.468 446 F N -0.513 119.180 119.950 -0.429 0.000 2.626 446 F HA 0.754 5.281 4.527 0.000 0.000 0.311 446 F C -0.105 175.580 175.800 -0.192 0.000 1.088 446 F CA -0.902 56.907 58.000 -0.317 0.000 0.949 446 F CB 1.744 40.479 39.000 -0.442 0.000 1.322 446 F HN 0.828 nan 8.300 nan 0.000 0.461 447 c N 0.853 119.526 118.600 0.121 0.000 2.614 447 c HA 0.651 5.221 4.570 0.000 0.000 0.320 447 c C 1.573 175.640 174.090 -0.039 0.000 1.200 447 c CA -0.146 56.153 56.329 -0.050 0.000 1.700 447 c CB 1.206 43.536 42.510 -0.299 0.000 2.275 447 c HN 1.081 nan 8.230 nan 0.000 0.492 448 G N 1.206 109.844 108.800 -0.271 0.000 2.976 448 G HA2 0.010 3.970 3.960 0.000 0.000 0.211 448 G HA3 0.010 3.970 3.960 0.000 0.000 0.211 448 G C 0.356 174.892 174.900 -0.606 0.000 1.319 448 G CA 1.714 46.413 45.100 -0.668 0.000 0.773 448 G HN 1.443 nan 8.290 nan 0.000 0.769 449 V N -0.465 119.210 119.914 -0.399 0.000 3.322 449 V HA -0.147 3.973 4.120 0.000 0.000 0.477 449 V C 0.597 176.510 176.094 -0.302 0.000 0.682 449 V CA 0.468 62.594 62.300 -0.290 0.000 2.020 449 V CB -0.489 31.208 31.823 -0.209 0.000 2.473 449 V HN 0.800 nan 8.190 nan 0.000 0.500 450 N N 1.126 119.700 118.700 -0.210 0.000 2.299 450 N HA 0.101 4.842 4.740 0.000 0.000 0.187 450 N C 0.864 176.296 175.510 -0.130 0.000 1.099 450 N CA 0.843 53.784 53.050 -0.182 0.000 0.867 450 N CB 0.452 38.852 38.487 -0.145 0.000 0.974 450 N HN 1.005 nan 8.380 nan 0.000 0.477 451 S N -1.229 114.407 115.700 -0.107 0.000 2.566 451 S HA 0.298 4.768 4.470 0.000 0.000 0.277 451 S C 0.046 174.613 174.600 -0.054 0.000 1.150 451 S CA -0.722 57.438 58.200 -0.066 0.000 1.032 451 S CB 0.803 63.976 63.200 -0.045 0.000 1.157 451 S HN -0.027 nan 8.310 nan 0.000 0.507 452 D N 0.637 121.024 120.400 -0.021 0.000 2.312 452 D HA 0.615 5.255 4.640 0.000 0.000 0.248 452 D C 0.059 176.377 176.300 0.030 0.000 1.086 452 D CA 0.212 54.214 54.000 0.003 0.000 0.948 452 D CB 1.610 42.419 40.800 0.014 0.000 1.162 452 D HN 0.798 nan 8.370 nan 0.000 0.446 453 T N -2.327 112.266 114.554 0.064 0.000 2.696 453 T HA 0.711 5.061 4.350 0.000 0.000 0.291 453 T C -0.435 174.360 174.700 0.159 0.000 1.095 453 T CA -0.751 61.423 62.100 0.123 0.000 1.026 453 T CB 1.027 69.978 68.868 0.137 0.000 1.390 453 T HN 0.304 nan 8.240 nan 0.000 0.513 454 V N -2.533 117.525 119.914 0.240 0.000 3.087 454 V HA 0.961 5.081 4.120 0.000 0.000 0.306 454 V C 0.141 176.461 176.094 0.376 0.000 1.187 454 V CA -0.620 61.825 62.300 0.242 0.000 0.999 454 V CB 1.356 33.273 31.823 0.156 0.000 1.049 454 V HN 1.456 nan 8.190 nan 0.000 0.431 455 G N 0.580 109.572 108.800 0.321 0.000 2.448 455 G HA2 0.628 4.588 3.960 0.000 0.000 0.285 455 G HA3 0.628 4.588 3.960 0.000 0.000 0.285 455 G C -1.377 173.744 174.900 0.369 0.000 1.176 455 G CA -0.208 45.121 45.100 0.382 0.000 0.852 455 G HN 1.163 nan 8.290 nan 0.000 0.530 456 W N -0.535 120.782 121.300 0.028 0.000 2.751 456 W HA 0.597 5.257 4.660 0.000 0.000 0.442 456 W C -1.018 175.347 176.519 -0.257 0.000 0.975 456 W CA -0.837 56.319 57.345 -0.313 0.000 1.313 456 W CB 1.033 29.983 29.460 -0.849 0.000 1.410 456 W HN 0.681 nan 8.180 nan 0.000 0.636 457 S N 1.805 117.053 115.700 -0.752 0.000 2.756 457 S HA 0.486 4.956 4.470 0.000 0.000 0.303 457 S C -1.451 172.744 174.600 -0.675 0.000 1.135 457 S CA -0.432 57.479 58.200 -0.481 0.000 1.066 457 S CB 0.141 63.099 63.200 -0.404 0.000 1.008 457 S HN 0.310 nan 8.310 nan 0.000 0.482 458 W N 6.727 128.018 121.300 -0.015 0.000 2.147 458 W HA 0.300 4.961 4.660 0.000 0.000 0.325 458 W C -2.641 173.902 176.519 0.041 0.000 0.855 458 W CA -1.898 55.452 57.345 0.008 0.000 1.642 458 W CB 0.523 30.092 29.460 0.181 0.000 1.750 458 W HN 0.513 nan 8.180 nan 0.000 0.359 459 P HA 0.076 nan 4.420 nan 0.000 0.282 459 P C 0.756 178.138 177.300 0.137 0.000 1.287 459 P CA -0.017 63.154 63.100 0.117 0.000 0.792 459 P CB 1.492 33.205 31.700 0.023 0.000 1.163 460 D N -0.396 120.095 120.400 0.152 0.000 2.084 460 D HA -0.096 4.544 4.640 0.000 0.000 0.194 460 D C 1.415 177.794 176.300 0.132 0.000 0.990 460 D CA 2.651 56.744 54.000 0.154 0.000 0.826 460 D CB -0.686 40.225 40.800 0.185 0.000 0.971 460 D HN 0.630 nan 8.370 nan 0.000 0.453 461 G N -0.718 108.155 108.800 0.122 0.000 2.217 461 G HA2 -0.185 3.775 3.960 0.000 0.000 0.246 461 G HA3 -0.185 3.775 3.960 0.000 0.000 0.246 461 G C 0.472 175.454 174.900 0.137 0.000 0.990 461 G CA 0.527 45.688 45.100 0.103 0.000 0.627 461 G HN 0.794 nan 8.290 nan 0.000 0.522 462 A N 0.481 123.413 122.820 0.186 0.000 2.386 462 A HA 0.602 4.922 4.320 0.000 0.000 0.248 462 A C 0.493 178.234 177.584 0.262 0.000 1.082 462 A CA 0.733 52.930 52.037 0.265 0.000 0.789 462 A CB 0.182 19.393 19.000 0.352 0.000 1.025 462 A HN 1.211 nan 8.150 nan 0.000 0.490 463 E N 2.271 122.659 120.200 0.314 0.000 2.129 463 E HA 0.582 4.932 4.350 0.000 0.000 0.268 463 E C -1.025 175.798 176.600 0.372 0.000 0.900 463 E CA -0.602 55.957 56.400 0.265 0.000 0.755 463 E CB 0.824 30.630 29.700 0.177 0.000 1.117 463 E HN 0.510 nan 8.360 nan 0.000 0.410 464 L N 2.982 124.366 121.223 0.268 0.000 2.365 464 L HA 0.588 4.928 4.340 0.000 0.000 0.267 464 L C -1.508 175.474 176.870 0.188 0.000 1.033 464 L CA -2.339 52.652 54.840 0.251 0.000 0.802 464 L CB 0.202 42.291 42.059 0.050 0.000 1.267 464 L HN 0.586 nan 8.230 nan 0.000 0.457 465 P HA 0.268 nan 4.420 nan 0.000 0.275 465 P C -0.982 176.608 177.300 0.483 0.000 1.266 465 P CA -0.273 62.963 63.100 0.227 0.000 0.793 465 P CB 0.654 32.443 31.700 0.148 0.000 1.074 466 F N -0.735 119.387 119.950 0.286 0.000 2.403 466 F HA 0.174 4.701 4.527 0.000 0.000 0.326 466 F C 2.115 177.995 175.800 0.133 0.000 1.099 466 F CA -1.062 57.059 58.000 0.202 0.000 1.036 466 F CB -0.612 38.503 39.000 0.191 0.000 1.336 466 F HN 0.224 nan 8.300 nan 0.000 0.497 467 T N 1.130 115.812 114.554 0.214 0.000 2.918 467 T HA -0.052 4.298 4.350 0.000 0.000 0.271 467 T C 0.808 175.592 174.700 0.141 0.000 1.104 467 T CA 1.097 63.266 62.100 0.114 0.000 1.114 467 T CB -0.623 68.260 68.868 0.024 0.000 0.855 467 T HN 0.390 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.700 120.570 0.217 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.426 61.300 0.210 0.000 1.566 468 I CB 0.000 38.101 38.000 0.169 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494