REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hu4_1_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 DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.034 176.094 -0.100 0.000 1.182 83 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 83 V CB 0.000 31.794 31.823 -0.048 0.000 1.184 84 K N 2.388 122.757 120.400 -0.051 0.000 2.382 84 K HA 0.432 4.752 4.320 0.000 0.000 0.275 84 K C -0.452 176.135 176.600 -0.022 0.000 1.009 84 K CA -0.221 56.046 56.287 -0.033 0.000 0.970 84 K CB 0.201 32.698 32.500 -0.004 0.000 0.934 84 K HN 0.430 nan 8.250 nan 0.000 0.479 85 L N 2.695 123.914 121.223 -0.005 0.000 2.584 85 L HA 0.058 4.398 4.340 0.000 0.000 0.272 85 L C 0.163 177.056 176.870 0.038 0.000 1.195 85 L CA 0.693 55.546 54.840 0.023 0.000 0.920 85 L CB -0.246 41.847 42.059 0.057 0.000 1.173 85 L HN 0.765 nan 8.230 nan 0.000 0.489 86 A N 3.209 126.049 122.820 0.033 0.000 2.316 86 A HA 0.660 4.980 4.320 0.000 0.000 0.284 86 A C 0.787 178.400 177.584 0.048 0.000 1.115 86 A CA 0.146 52.205 52.037 0.037 0.000 0.812 86 A CB 0.636 19.652 19.000 0.026 0.000 1.064 86 A HN 0.851 nan 8.150 nan 0.000 0.489 87 G N 0.108 108.938 108.800 0.051 0.000 4.432 87 G HA2 0.167 4.127 3.960 0.000 0.000 0.294 87 G HA3 0.167 4.127 3.960 0.000 0.000 0.294 87 G C 0.342 175.260 174.900 0.031 0.000 1.141 87 G CA 0.273 45.404 45.100 0.052 0.000 0.895 87 G HN 0.914 nan 8.290 nan 0.000 0.548 88 N N -0.976 117.739 118.700 0.025 0.000 2.412 88 N HA 0.049 4.789 4.740 0.000 0.000 0.184 88 N C 1.130 176.646 175.510 0.010 0.000 1.101 88 N CA -0.084 52.974 53.050 0.013 0.000 0.881 88 N CB 0.322 38.818 38.487 0.014 0.000 0.969 88 N HN 0.143 nan 8.380 nan 0.000 0.459 89 S N 0.042 115.752 115.700 0.015 0.000 2.614 89 S HA 0.263 4.734 4.470 0.000 0.000 0.265 89 S C -0.004 174.603 174.600 0.011 0.000 1.303 89 S CA -0.616 57.591 58.200 0.013 0.000 1.000 89 S CB 1.086 64.296 63.200 0.016 0.000 0.935 89 S HN 0.248 nan 8.310 nan 0.000 0.551 90 S N 1.507 117.211 115.700 0.006 0.000 2.690 90 S HA 0.480 4.950 4.470 0.000 0.000 0.291 90 S C -0.386 174.213 174.600 -0.001 0.000 1.138 90 S CA -0.760 57.440 58.200 0.000 0.000 1.013 90 S CB 0.624 63.824 63.200 0.000 0.000 1.053 90 S HN 0.663 nan 8.310 nan 0.000 0.539 91 L N 1.621 122.826 121.223 -0.030 0.000 2.540 91 L HA 0.056 4.396 4.340 0.000 0.000 0.276 91 L C 0.084 176.976 176.870 0.037 0.000 1.212 91 L CA -0.390 54.417 54.840 -0.055 0.000 0.893 91 L CB -0.260 41.641 42.059 -0.264 0.000 1.138 91 L HN 0.671 nan 8.230 nan 0.000 0.491 92 c N 4.998 123.602 118.600 0.007 0.000 2.642 92 c HA 0.159 4.729 4.570 0.000 0.000 0.420 92 c C -1.332 172.779 174.090 0.035 0.000 1.349 92 c CA -1.038 55.288 56.329 -0.005 0.000 1.821 92 c CB -0.456 42.008 42.510 -0.078 0.000 2.637 92 c HN 0.549 nan 8.230 nan 0.000 0.605 93 P HA 0.451 nan 4.420 nan 0.000 0.271 93 P C -0.709 176.421 177.300 -0.283 0.000 1.218 93 P CA 0.314 63.332 63.100 -0.138 0.000 0.780 93 P CB 0.646 32.279 31.700 -0.112 0.000 0.901 94 I N -1.771 118.522 120.570 -0.462 0.000 3.102 94 I HA 0.476 4.646 4.170 0.000 0.000 0.310 94 I C -0.030 175.805 176.117 -0.471 0.000 1.246 94 I CA -0.988 60.008 61.300 -0.507 0.000 0.979 94 I CB 2.164 39.715 38.000 -0.748 0.000 1.267 94 I HN 0.015 nan 8.210 nan 0.000 0.451 95 N N 0.991 119.439 118.700 -0.420 0.000 2.445 95 N HA 0.375 5.115 4.740 0.000 0.000 0.204 95 N C 0.297 175.665 175.510 -0.236 0.000 1.098 95 N CA 0.687 53.579 53.050 -0.262 0.000 0.859 95 N CB 1.777 40.161 38.487 -0.172 0.000 1.249 95 N HN 0.929 nan 8.380 nan 0.000 0.462 96 G N -0.542 107.946 108.800 -0.520 0.000 2.634 96 G HA2 0.475 4.435 3.960 0.000 0.000 0.309 96 G HA3 0.475 4.435 3.960 0.000 0.000 0.309 96 G C -2.140 172.196 174.900 -0.940 0.000 1.299 96 G CA -0.746 44.019 45.100 -0.560 0.000 0.798 96 G HN 0.051 nan 8.290 nan 0.000 0.490 97 W N 0.252 121.492 121.300 -0.100 0.000 2.656 97 W HA 0.714 5.374 4.660 0.000 0.000 0.327 97 W C 0.133 176.751 176.519 0.165 0.000 1.041 97 W CA -0.654 56.693 57.345 0.003 0.000 1.229 97 W CB 2.287 31.789 29.460 0.069 0.000 1.397 97 W HN 0.724 nan 8.180 nan 0.000 0.479 98 A N 2.739 125.739 122.820 0.299 0.000 2.292 98 A HA 0.690 5.010 4.320 0.000 0.000 0.319 98 A C -0.299 177.392 177.584 0.177 0.000 1.206 98 A CA -0.784 51.387 52.037 0.223 0.000 0.835 98 A CB 0.336 19.386 19.000 0.084 0.000 1.164 98 A HN 0.570 nan 8.150 nan 0.000 0.505 99 V N 2.108 122.003 119.914 -0.032 0.000 2.617 99 V HA -0.080 4.040 4.120 0.000 0.000 0.304 99 V C 0.800 176.691 176.094 -0.338 0.000 1.040 99 V CA 0.708 62.611 62.300 -0.661 0.000 1.149 99 V CB -0.685 30.640 31.823 -0.830 0.000 0.914 99 V HN 0.961 nan 8.190 nan 0.000 0.487 100 Y N 3.103 123.061 120.300 -0.569 0.000 2.559 100 Y HA 0.307 4.857 4.550 0.000 0.000 0.279 100 Y C 1.213 176.958 175.900 -0.258 0.000 1.117 100 Y CA 0.613 58.546 58.100 -0.278 0.000 1.263 100 Y CB 0.732 39.115 38.460 -0.128 0.000 1.230 100 Y HN 0.898 nan 8.280 nan 0.000 0.528 101 S N -0.339 115.151 115.700 -0.350 0.000 2.611 101 S HA 0.489 4.959 4.470 0.000 0.000 0.268 101 S C -1.495 172.946 174.600 -0.265 0.000 1.156 101 S CA -1.099 56.908 58.200 -0.322 0.000 0.817 101 S CB 2.511 65.534 63.200 -0.294 0.000 1.122 101 S HN 0.126 nan 8.310 nan 0.000 0.466 102 K N 0.725 121.019 120.400 -0.177 0.000 2.635 102 K HA 0.271 4.591 4.320 0.000 0.000 0.266 102 K C -0.895 175.665 176.600 -0.067 0.000 1.033 102 K CA -0.287 55.943 56.287 -0.096 0.000 0.919 102 K CB 1.065 33.531 32.500 -0.057 0.000 1.289 102 K HN 0.753 nan 8.250 nan 0.000 0.463 103 D N 2.882 123.247 120.400 -0.058 0.000 2.289 103 D HA -0.082 4.558 4.640 0.000 0.000 0.207 103 D C 0.069 176.346 176.300 -0.038 0.000 0.966 103 D CA 0.578 54.538 54.000 -0.066 0.000 0.868 103 D CB -0.219 40.522 40.800 -0.098 0.000 0.943 103 D HN 0.793 nan 8.370 nan 0.000 0.514 104 N N -0.944 117.754 118.700 -0.002 0.000 2.713 104 N HA -0.303 4.437 4.740 0.000 0.000 0.251 104 N C 0.944 176.459 175.510 0.008 0.000 1.117 104 N CA 0.646 53.709 53.050 0.022 0.000 0.770 104 N CB -1.074 37.426 38.487 0.022 0.000 1.137 104 N HN 0.378 nan 8.380 nan 0.000 0.566 105 S N 0.156 115.842 115.700 -0.024 0.000 2.389 105 S HA -0.246 4.224 4.470 0.000 0.000 0.231 105 S C 1.575 176.170 174.600 -0.009 0.000 1.052 105 S CA 1.556 59.726 58.200 -0.049 0.000 1.053 105 S CB -0.384 62.752 63.200 -0.107 0.000 0.886 105 S HN 0.468 nan 8.310 nan 0.000 0.456 106 I N 1.483 122.076 120.570 0.039 0.000 2.252 106 I HA -0.133 4.037 4.170 0.000 0.000 0.245 106 I C 3.126 179.362 176.117 0.199 0.000 1.102 106 I CA 1.399 62.762 61.300 0.106 0.000 1.385 106 I CB -0.363 37.718 38.000 0.135 0.000 1.064 106 I HN 0.248 nan 8.210 nan 0.000 0.414 107 R N 0.742 121.334 120.500 0.153 0.000 2.096 107 R HA -0.100 4.240 4.340 0.000 0.000 0.235 107 R C 2.283 178.609 176.300 0.043 0.000 1.127 107 R CA 1.342 57.518 56.100 0.127 0.000 0.968 107 R CB -0.260 30.096 30.300 0.093 0.000 0.861 107 R HN 0.357 nan 8.270 nan 0.000 0.440 108 I N -0.471 120.111 120.570 0.020 0.000 2.252 108 I HA -0.120 4.050 4.170 0.000 0.000 0.245 108 I C 2.326 178.418 176.117 -0.042 0.000 1.102 108 I CA 1.286 62.574 61.300 -0.021 0.000 1.385 108 I CB -0.522 37.460 38.000 -0.031 0.000 1.064 108 I HN 0.286 nan 8.210 nan 0.000 0.414 109 G N -0.320 108.467 108.800 -0.022 0.000 2.625 109 G HA2 -0.211 3.749 3.960 0.000 0.000 0.214 109 G HA3 -0.211 3.749 3.960 0.000 0.000 0.214 109 G C 1.664 176.532 174.900 -0.054 0.000 1.132 109 G CA 0.814 45.889 45.100 -0.043 0.000 0.782 109 G HN 0.346 nan 8.290 nan 0.000 0.538 110 S N -0.334 115.289 115.700 -0.129 0.000 2.399 110 S HA -0.083 4.387 4.470 0.000 0.000 0.231 110 S C 2.085 176.516 174.600 -0.283 0.000 1.022 110 S CA 1.990 59.920 58.200 -0.450 0.000 0.983 110 S CB -0.120 62.715 63.200 -0.608 0.000 0.803 110 S HN 0.586 nan 8.310 nan 0.000 0.480 111 K N -0.870 119.427 120.400 -0.172 0.000 2.462 111 K HA 0.239 4.559 4.320 0.000 0.000 0.201 111 K C 0.903 177.451 176.600 -0.087 0.000 1.268 111 K CA 0.413 56.627 56.287 -0.122 0.000 0.933 111 K CB 0.167 32.606 32.500 -0.102 0.000 1.162 111 K HN 0.292 nan 8.250 nan 0.000 0.527 112 G N 1.050 109.802 108.800 -0.081 0.000 2.539 112 G HA2 0.096 4.056 3.960 0.000 0.000 0.258 112 G HA3 0.096 4.056 3.960 0.000 0.000 0.258 112 G C -0.804 174.037 174.900 -0.099 0.000 1.202 112 G CA -0.441 44.619 45.100 -0.067 0.000 0.851 112 G HN 0.214 nan 8.290 nan 0.000 0.556 113 D N 0.891 121.232 120.400 -0.097 0.000 2.551 113 D HA 0.190 4.830 4.640 0.000 0.000 0.223 113 D C 0.100 176.173 176.300 -0.378 0.000 1.144 113 D CA 0.266 54.138 54.000 -0.215 0.000 1.025 113 D CB 0.790 41.486 40.800 -0.174 0.000 1.085 113 D HN -0.053 nan 8.370 nan 0.000 0.506 114 V N 2.118 121.854 119.914 -0.296 0.000 2.483 114 V HA 0.299 4.419 4.120 0.000 0.000 0.295 114 V C 0.532 176.463 176.094 -0.270 0.000 1.035 114 V CA -0.874 61.250 62.300 -0.293 0.000 0.896 114 V CB 1.168 32.887 31.823 -0.174 0.000 0.986 114 V HN 0.233 nan 8.190 nan 0.000 0.447 115 F N 2.796 122.617 119.950 -0.214 0.000 2.545 115 F HA 0.225 4.752 4.527 0.000 0.000 0.348 115 F C 0.583 176.283 175.800 -0.167 0.000 1.163 115 F CA 0.259 58.155 58.000 -0.173 0.000 1.331 115 F CB 0.990 39.892 39.000 -0.164 0.000 1.138 115 F HN 0.338 nan 8.300 nan 0.000 0.602 116 V N 6.170 126.176 119.914 0.153 0.000 2.407 116 V HA 0.625 4.745 4.120 0.000 0.000 0.278 116 V C -0.369 175.764 176.094 0.065 0.000 1.037 116 V CA -0.296 62.034 62.300 0.050 0.000 0.900 116 V CB 0.470 32.325 31.823 0.053 0.000 0.983 116 V HN 0.650 nan 8.190 nan 0.000 0.459 117 I N 4.417 125.000 120.570 0.022 0.000 3.516 117 I HA 0.857 5.027 4.170 0.000 0.000 0.307 117 I C -0.816 175.318 176.117 0.029 0.000 1.157 117 I CA -1.269 60.044 61.300 0.022 0.000 0.983 117 I CB 2.417 40.386 38.000 -0.052 0.000 1.351 117 I HN 0.543 nan 8.210 nan 0.000 0.484 118 R N 0.485 121.004 120.500 0.032 0.000 2.774 118 R HA 0.253 4.593 4.340 0.000 0.000 0.279 118 R C -1.477 174.832 176.300 0.015 0.000 1.022 118 R CA -0.802 55.296 56.100 -0.002 0.000 0.855 118 R CB 1.188 31.476 30.300 -0.020 0.000 1.279 118 R HN 0.867 nan 8.270 nan 0.000 0.485 119 E N -0.091 120.086 120.200 -0.039 0.000 2.230 119 E HA -0.152 4.198 4.350 0.000 0.000 0.206 119 E C -2.470 174.190 176.600 0.100 0.000 1.309 119 E CA 0.683 57.129 56.400 0.077 0.000 0.697 119 E CB -1.105 28.679 29.700 0.141 0.000 1.146 119 E HN 0.273 nan 8.360 nan 0.000 0.363 120 P HA 0.475 nan 4.420 nan 0.000 0.290 120 P C -0.584 176.274 177.300 -0.736 0.000 1.275 120 P CA -0.601 62.361 63.100 -0.230 0.000 0.841 120 P CB 0.784 32.364 31.700 -0.200 0.000 1.042 121 F N 0.534 120.047 119.950 -0.728 0.000 2.645 121 F HA 0.679 5.207 4.527 0.000 0.000 0.310 121 F C -1.392 174.085 175.800 -0.539 0.000 1.102 121 F CA -1.472 55.835 58.000 -1.155 0.000 0.952 121 F CB 0.953 39.726 39.000 -0.378 0.000 1.326 121 F HN 0.058 nan 8.300 nan 0.000 0.456 122 I N 1.830 122.216 120.570 -0.307 0.000 2.525 122 I HA 0.644 4.814 4.170 0.000 0.000 0.301 122 I C -0.415 175.757 176.117 0.092 0.000 0.992 122 I CA -0.801 60.337 61.300 -0.269 0.000 1.162 122 I CB 1.939 39.429 38.000 -0.849 0.000 1.332 122 I HN 0.745 nan 8.210 nan 0.000 0.458 123 S N 3.868 119.676 115.700 0.180 0.000 2.543 123 S HA 0.584 5.054 4.470 0.000 0.000 0.273 123 S C -1.187 173.743 174.600 0.550 0.000 1.152 123 S CA -0.477 58.006 58.200 0.471 0.000 0.910 123 S CB 1.114 64.693 63.200 0.633 0.000 1.105 123 S HN 0.695 nan 8.310 nan 0.000 0.465 124 c N 2.790 121.695 118.600 0.509 0.000 2.562 124 c HA 0.951 5.521 4.570 0.000 0.000 0.332 124 c C 0.957 175.163 174.090 0.193 0.000 1.201 124 c CA -0.604 55.962 56.329 0.396 0.000 1.803 124 c CB 1.174 43.854 42.510 0.283 0.000 2.328 124 c HN 0.995 nan 8.230 nan 0.000 0.500 125 S N 0.230 115.917 115.700 -0.023 0.000 2.667 125 S HA 0.369 4.839 4.470 0.000 0.000 0.292 125 S C 0.768 175.255 174.600 -0.187 0.000 1.108 125 S CA -0.194 57.707 58.200 -0.499 0.000 0.992 125 S CB 0.086 62.641 63.200 -1.074 0.000 1.269 125 S HN 0.925 nan 8.310 nan 0.000 0.528 126 H N -0.076 118.794 119.070 -0.333 0.000 2.539 126 H HA 0.394 4.950 4.556 0.000 0.000 0.267 126 H C 1.032 176.309 175.328 -0.085 0.000 0.982 126 H CA 0.268 56.240 56.048 -0.127 0.000 1.146 126 H CB -0.421 29.293 29.762 -0.079 0.000 1.382 126 H HN 0.458 nan 8.280 nan 0.000 0.577 127 L N -0.071 120.869 121.223 -0.471 0.000 2.694 127 L HA 0.233 4.573 4.340 0.000 0.000 0.228 127 L C 0.475 177.269 176.870 -0.126 0.000 1.048 127 L CA 0.156 54.799 54.840 -0.328 0.000 0.887 127 L CB 0.613 42.401 42.059 -0.451 0.000 1.265 127 L HN 0.224 nan 8.230 nan 0.000 0.492 128 E N -1.197 118.960 120.200 -0.072 0.000 2.446 128 E HA 0.439 4.789 4.350 0.000 0.000 0.276 128 E C -1.647 175.024 176.600 0.118 0.000 0.969 128 E CA -0.874 55.544 56.400 0.030 0.000 0.800 128 E CB 2.234 31.952 29.700 0.029 0.000 1.341 128 E HN -0.142 nan 8.360 nan 0.000 0.460 129 c N 0.673 119.349 118.600 0.126 0.000 2.417 129 c HA 0.673 5.243 4.570 0.000 0.000 0.324 129 c C -0.265 173.855 174.090 0.051 0.000 1.240 129 c CA -0.424 55.999 56.329 0.157 0.000 1.632 129 c CB 0.524 43.160 42.510 0.210 0.000 2.241 129 c HN 0.613 nan 8.230 nan 0.000 0.499 130 R N 0.862 121.367 120.500 0.008 0.000 2.888 130 R HA 0.696 5.036 4.340 0.000 0.000 0.266 130 R C -1.042 175.054 176.300 -0.340 0.000 1.020 130 R CA -0.555 55.402 56.100 -0.238 0.000 0.963 130 R CB 1.947 31.952 30.300 -0.490 0.000 1.197 130 R HN 0.605 nan 8.270 nan 0.000 0.481 131 T N 1.870 116.136 114.554 -0.481 0.000 2.770 131 T HA 0.488 4.838 4.350 0.000 0.000 0.283 131 T C -0.949 173.322 174.700 -0.715 0.000 0.988 131 T CA -0.329 61.505 62.100 -0.443 0.000 0.957 131 T CB 0.330 69.056 68.868 -0.238 0.000 0.930 131 T HN 0.170 nan 8.240 nan 0.000 0.443 132 F N 3.532 122.982 119.950 -0.833 0.000 2.483 132 F HA 0.815 5.342 4.527 0.000 0.000 0.329 132 F C -0.119 175.166 175.800 -0.859 0.000 1.064 132 F CA -1.081 56.241 58.000 -1.130 0.000 0.986 132 F CB 1.314 39.313 39.000 -1.669 0.000 1.218 132 F HN 0.583 nan 8.300 nan 0.000 0.484 133 F N -0.815 118.902 119.950 -0.389 0.000 2.744 133 F HA 0.596 5.123 4.527 0.000 0.000 0.311 133 F C -2.294 173.401 175.800 -0.175 0.000 1.144 133 F CA -1.687 56.157 58.000 -0.260 0.000 0.938 133 F CB 0.869 39.708 39.000 -0.269 0.000 1.292 133 F HN 0.188 nan 8.300 nan 0.000 0.444 134 L N 2.957 124.251 121.223 0.118 0.000 2.262 134 L HA 0.513 4.853 4.340 0.000 0.000 0.288 134 L C 0.463 177.394 176.870 0.102 0.000 1.035 134 L CA -0.638 54.237 54.840 0.059 0.000 0.820 134 L CB 1.449 43.561 42.059 0.088 0.000 1.204 134 L HN 0.965 nan 8.230 nan 0.000 0.424 135 T N -0.563 114.011 114.554 0.033 0.000 2.754 135 T HA 0.167 4.517 4.350 0.000 0.000 0.286 135 T C 0.477 175.201 174.700 0.039 0.000 0.997 135 T CA -0.539 61.549 62.100 -0.020 0.000 0.982 135 T CB 1.361 70.046 68.868 -0.306 0.000 1.027 135 T HN 0.500 nan 8.240 nan 0.000 0.529 136 Q N -0.258 119.588 119.800 0.077 0.000 2.135 136 Q HA 0.248 4.588 4.340 0.000 0.000 0.231 136 Q C 1.223 177.313 176.000 0.149 0.000 0.817 136 Q CA 0.279 56.157 55.803 0.125 0.000 1.073 136 Q CB 0.647 29.461 28.738 0.128 0.000 1.176 136 Q HN 1.236 nan 8.270 nan 0.000 0.478 137 G N 1.381 110.261 108.800 0.134 0.000 2.321 137 G HA2 -0.220 3.740 3.960 0.000 0.000 0.287 137 G HA3 -0.220 3.740 3.960 0.000 0.000 0.287 137 G C 0.145 175.123 174.900 0.130 0.000 1.018 137 G CA 0.719 45.909 45.100 0.150 0.000 0.855 137 G HN 0.576 nan 8.290 nan 0.000 0.507 138 A N -1.348 121.590 122.820 0.197 0.000 2.602 138 A HA 0.887 5.207 4.320 0.000 0.000 0.290 138 A C -0.476 177.185 177.584 0.128 0.000 1.114 138 A CA -0.774 51.343 52.037 0.133 0.000 0.683 138 A CB 1.199 20.279 19.000 0.132 0.000 1.281 138 A HN 0.740 nan 8.150 nan 0.000 0.416 139 L N 0.326 121.562 121.223 0.022 0.000 2.313 139 L HA 0.543 4.883 4.340 0.000 0.000 0.268 139 L C -0.518 176.292 176.870 -0.100 0.000 1.010 139 L CA -0.865 53.930 54.840 -0.076 0.000 0.814 139 L CB 1.471 43.440 42.059 -0.149 0.000 1.304 139 L HN 0.639 nan 8.230 nan 0.000 0.441 140 L N 1.733 122.860 121.223 -0.159 0.000 2.426 140 L HA 0.129 4.469 4.340 0.000 0.000 0.271 140 L C 0.792 177.561 176.870 -0.168 0.000 1.169 140 L CA 0.065 54.755 54.840 -0.250 0.000 0.836 140 L CB -0.019 41.900 42.059 -0.232 0.000 1.112 140 L HN 0.720 nan 8.230 nan 0.000 0.465 141 N N 0.609 119.192 118.700 -0.195 0.000 2.782 141 N HA -0.203 4.537 4.740 0.000 0.000 0.251 141 N C -0.707 174.775 175.510 -0.047 0.000 1.101 141 N CA 1.027 54.041 53.050 -0.060 0.000 0.764 141 N CB -0.848 37.624 38.487 -0.024 0.000 1.122 141 N HN 0.827 nan 8.380 nan 0.000 0.561 142 D N -0.556 119.812 120.400 -0.055 0.000 2.433 142 D HA 0.345 4.985 4.640 0.000 0.000 0.236 142 D C 1.300 177.589 176.300 -0.018 0.000 1.026 142 D CA -0.438 53.552 54.000 -0.016 0.000 0.884 142 D CB 0.987 41.800 40.800 0.023 0.000 1.384 142 D HN 0.162 nan 8.370 nan 0.000 0.477 143 K N 1.150 121.509 120.400 -0.068 0.000 2.147 143 K HA -0.167 4.153 4.320 0.000 0.000 0.205 143 K C 0.972 177.490 176.600 -0.137 0.000 1.049 143 K CA 1.099 57.312 56.287 -0.124 0.000 0.936 143 K CB -0.257 32.116 32.500 -0.211 0.000 0.722 143 K HN 0.465 nan 8.250 nan 0.000 0.446 144 H N 0.843 119.918 119.070 0.009 0.000 2.567 144 H HA -0.003 4.553 4.556 0.000 0.000 0.276 144 H C 1.729 177.078 175.328 0.034 0.000 1.016 144 H CA 1.128 57.183 56.048 0.012 0.000 1.186 144 H CB 0.264 30.021 29.762 -0.008 0.000 1.351 144 H HN 0.421 nan 8.280 nan 0.000 0.605 145 S N -0.158 115.611 115.700 0.115 0.000 2.558 145 S HA -0.065 4.405 4.470 0.000 0.000 0.217 145 S C 1.212 175.911 174.600 0.165 0.000 0.975 145 S CA -0.167 58.099 58.200 0.110 0.000 0.912 145 S CB -0.042 63.162 63.200 0.006 0.000 0.776 145 S HN 0.445 nan 8.310 nan 0.000 0.526 146 N N 0.857 119.633 118.700 0.126 0.000 2.309 146 N HA -0.129 4.611 4.740 0.000 0.000 0.195 146 N C 1.034 176.617 175.510 0.122 0.000 1.072 146 N CA 1.137 54.259 53.050 0.119 0.000 0.800 146 N CB -0.555 37.972 38.487 0.066 0.000 0.833 146 N HN 0.415 nan 8.380 nan 0.000 0.462 147 G N -0.323 108.525 108.800 0.080 0.000 3.022 147 G HA2 -0.080 3.880 3.960 0.000 0.000 0.246 147 G HA3 -0.080 3.880 3.960 0.000 0.000 0.246 147 G C 0.594 175.536 174.900 0.070 0.000 0.859 147 G CA 0.571 45.706 45.100 0.058 0.000 1.941 147 G HN 0.638 nan 8.290 nan 0.000 0.589 148 T N -2.387 112.230 114.554 0.105 0.000 3.584 148 T HA 0.092 4.442 4.350 0.000 0.000 0.252 148 T C 1.430 176.171 174.700 0.069 0.000 1.103 148 T CA 0.172 62.337 62.100 0.109 0.000 0.977 148 T CB 0.283 69.246 68.868 0.158 0.000 1.044 148 T HN 0.080 nan 8.240 nan 0.000 0.589 149 V N 0.539 120.473 119.914 0.032 0.000 3.660 149 V HA 0.083 4.203 4.120 0.000 0.000 0.276 149 V C 2.378 178.472 176.094 -0.001 0.000 1.317 149 V CA 0.227 62.528 62.300 0.000 0.000 1.097 149 V CB -0.188 31.615 31.823 -0.033 0.000 0.863 149 V HN 0.633 nan 8.190 nan 0.000 0.438 150 K N 0.166 120.569 120.400 0.005 0.000 2.281 150 K HA -0.223 4.097 4.320 0.000 0.000 0.203 150 K C 0.894 177.472 176.600 -0.036 0.000 1.046 150 K CA 1.609 57.886 56.287 -0.015 0.000 0.938 150 K CB -0.088 32.405 32.500 -0.011 0.000 0.737 150 K HN 0.340 nan 8.250 nan 0.000 0.458 151 D N 0.110 120.501 120.400 -0.015 0.000 3.773 151 D HA -0.177 4.463 4.640 0.000 0.000 0.209 151 D C -0.344 175.921 176.300 -0.058 0.000 1.054 151 D CA 1.794 55.780 54.000 -0.023 0.000 2.299 151 D CB -0.629 40.140 40.800 -0.052 0.000 1.196 151 D HN 0.383 nan 8.370 nan 0.000 0.473 152 R N 0.631 121.012 120.500 -0.198 0.000 2.494 152 R HA 0.661 5.001 4.340 0.000 0.000 0.305 152 R C -0.293 175.865 176.300 -0.237 0.000 0.959 152 R CA -0.153 55.715 56.100 -0.388 0.000 0.864 152 R CB 2.339 32.036 30.300 -1.006 0.000 1.159 152 R HN 0.332 nan 8.270 nan 0.000 0.446 153 S N 1.196 116.836 115.700 -0.100 0.000 2.587 153 S HA 0.354 4.824 4.470 0.000 0.000 0.269 153 S C -2.564 172.021 174.600 -0.026 0.000 1.154 153 S CA -1.152 57.005 58.200 -0.072 0.000 0.824 153 S CB 1.955 65.135 63.200 -0.033 0.000 1.118 153 S HN 0.259 nan 8.310 nan 0.000 0.462 154 P HA 0.082 nan 4.420 nan 0.000 0.226 154 P C 0.440 177.618 177.300 -0.203 0.000 1.153 154 P CA 1.152 64.121 63.100 -0.218 0.000 0.777 154 P CB -0.230 31.271 31.700 -0.331 0.000 0.794 155 H N -2.650 116.481 119.070 0.103 0.000 2.553 155 H HA 0.195 4.751 4.556 0.000 0.000 0.265 155 H C 0.856 176.241 175.328 0.095 0.000 0.964 155 H CA -0.422 55.678 56.048 0.088 0.000 1.156 155 H CB -0.022 29.781 29.762 0.068 0.000 1.411 155 H HN -0.132 nan 8.280 nan 0.000 0.558 156 R N 2.531 123.134 120.500 0.172 0.000 2.421 156 R HA 0.061 4.402 4.340 0.000 0.000 0.305 156 R C -0.333 176.024 176.300 0.094 0.000 1.039 156 R CA 0.282 56.470 56.100 0.147 0.000 1.003 156 R CB 0.107 30.532 30.300 0.209 0.000 0.959 156 R HN 0.315 nan 8.270 nan 0.000 0.427 157 T N 1.543 116.112 114.554 0.024 0.000 2.893 157 T HA 0.421 4.771 4.350 0.000 0.000 0.293 157 T C -0.903 173.656 174.700 -0.234 0.000 1.027 157 T CA -1.046 61.016 62.100 -0.062 0.000 0.988 157 T CB 1.306 70.220 68.868 0.077 0.000 1.043 157 T HN 0.336 nan 8.240 nan 0.000 0.461 158 L N 3.759 124.765 121.223 -0.361 0.000 2.278 158 L HA 0.652 4.992 4.340 0.000 0.000 0.287 158 L C -0.573 175.901 176.870 -0.660 0.000 1.072 158 L CA -0.030 54.551 54.840 -0.431 0.000 0.819 158 L CB -0.154 41.715 42.059 -0.316 0.000 1.176 158 L HN 0.812 nan 8.230 nan 0.000 0.435 159 M N 3.294 122.382 119.600 -0.853 0.000 2.745 159 M HA 0.699 5.179 4.480 0.000 0.000 0.290 159 M C -0.423 175.077 176.300 -1.333 0.000 1.262 159 M CA -0.746 54.001 55.300 -0.921 0.000 0.795 159 M CB 2.406 34.598 32.600 -0.680 0.000 1.758 159 M HN 0.636 nan 8.290 nan 0.000 0.461 160 S N -0.040 115.080 115.700 -0.966 0.000 2.570 160 S HA 0.888 5.358 4.470 0.000 0.000 0.270 160 S C -0.992 173.342 174.600 -0.444 0.000 1.149 160 S CA -0.831 56.769 58.200 -1.001 0.000 0.837 160 S CB 1.713 64.002 63.200 -1.519 0.000 1.124 160 S HN 1.155 nan 8.310 nan 0.000 0.465 161 C N -1.286 117.819 119.300 -0.326 0.000 3.332 161 C HA 0.871 5.331 4.460 0.000 0.000 0.329 161 C C -3.050 171.809 174.990 -0.219 0.000 1.434 161 C CA -1.825 57.090 59.018 -0.172 0.000 1.314 161 C CB 0.905 28.636 27.740 -0.015 0.000 1.664 161 C HN 0.779 nan 8.230 nan 0.000 0.457 162 P HA 0.264 nan 4.420 nan 0.000 0.271 162 P C 0.183 177.398 177.300 -0.142 0.000 1.218 162 P CA 0.522 63.538 63.100 -0.141 0.000 0.780 162 P CB 0.551 32.193 31.700 -0.097 0.000 0.901 163 V N -0.596 119.234 119.914 -0.139 0.000 2.644 163 V HA 0.304 4.424 4.120 0.000 0.000 0.305 163 V C 1.653 177.651 176.094 -0.160 0.000 1.053 163 V CA 0.690 62.902 62.300 -0.146 0.000 1.186 163 V CB -1.038 30.719 31.823 -0.109 0.000 0.895 163 V HN 1.041 nan 8.190 nan 0.000 0.490 164 G N 2.496 111.204 108.800 -0.154 0.000 2.241 164 G HA2 -0.219 3.741 3.960 0.000 0.000 0.244 164 G HA3 -0.219 3.741 3.960 0.000 0.000 0.244 164 G C 0.051 174.878 174.900 -0.120 0.000 0.998 164 G CA 0.334 45.346 45.100 -0.147 0.000 0.621 164 G HN 0.873 nan 8.290 nan 0.000 0.519 165 E N 0.824 120.953 120.200 -0.118 0.000 2.313 165 E HA 0.595 4.945 4.350 0.000 0.000 0.272 165 E C 0.633 177.161 176.600 -0.120 0.000 1.038 165 E CA -0.066 56.273 56.400 -0.102 0.000 0.863 165 E CB 1.256 30.904 29.700 -0.087 0.000 1.060 165 E HN 0.635 nan 8.360 nan 0.000 0.402 166 A N 4.437 127.190 122.820 -0.111 0.000 2.450 166 A HA 0.214 4.534 4.320 0.000 0.000 0.255 166 A C -2.086 175.394 177.584 -0.172 0.000 1.096 166 A CA -1.248 50.703 52.037 -0.142 0.000 0.778 166 A CB -0.188 18.744 19.000 -0.112 0.000 1.031 166 A HN 0.348 nan 8.150 nan 0.000 0.494 167 P HA 0.089 nan 4.420 nan 0.000 0.270 167 P C 0.042 177.291 177.300 -0.085 0.000 1.242 167 P CA 0.491 63.415 63.100 -0.293 0.000 0.768 167 P CB 1.332 32.412 31.700 -1.034 0.000 0.820 168 S N 3.579 119.256 115.700 -0.039 0.000 4.228 168 S HA 0.184 4.654 4.470 0.000 0.000 0.207 168 S C 0.690 175.093 174.600 -0.328 0.000 1.152 168 S CA -0.179 57.796 58.200 -0.376 0.000 1.645 168 S CB -0.703 62.270 63.200 -0.378 0.000 1.307 168 S HN 0.385 nan 8.310 nan 0.000 0.761 169 Y N 2.445 122.715 120.300 -0.049 0.000 4.765 169 Y HA -0.281 4.269 4.550 0.000 0.000 0.203 169 Y C 1.200 177.093 175.900 -0.012 0.000 0.997 169 Y CA 1.160 59.240 58.100 -0.032 0.000 1.758 169 Y CB -1.591 36.833 38.460 -0.060 0.000 1.600 169 Y HN 0.741 nan 8.280 nan 0.000 0.559 170 N N -1.905 116.851 118.700 0.093 0.000 2.081 170 N HA 0.086 4.827 4.740 0.000 0.000 0.230 170 N C -0.751 174.790 175.510 0.052 0.000 1.351 170 N CA 0.207 53.291 53.050 0.058 0.000 0.840 170 N CB 0.281 38.784 38.487 0.026 0.000 1.189 170 N HN 0.026 nan 8.380 nan 0.000 0.503 171 S N 0.866 116.629 115.700 0.106 0.000 2.475 171 S HA 0.376 4.846 4.470 0.000 0.000 0.298 171 S C -0.358 174.276 174.600 0.056 0.000 1.119 171 S CA -0.765 57.506 58.200 0.117 0.000 1.085 171 S CB 2.207 65.598 63.200 0.319 0.000 1.028 171 S HN 0.287 nan 8.310 nan 0.000 0.489 172 R N 2.281 122.745 120.500 -0.060 0.000 2.308 172 R HA 0.302 4.642 4.340 0.000 0.000 0.305 172 R C -0.961 175.288 176.300 -0.084 0.000 1.053 172 R CA -0.464 55.600 56.100 -0.061 0.000 0.957 172 R CB 0.397 30.614 30.300 -0.138 0.000 1.022 172 R HN 0.580 nan 8.270 nan 0.000 0.461 173 F N 4.147 124.033 119.950 -0.106 0.000 2.456 173 F HA 0.125 4.652 4.527 0.000 0.000 0.358 173 F C 0.609 176.335 175.800 -0.124 0.000 1.095 173 F CA 0.196 58.124 58.000 -0.120 0.000 1.216 173 F CB 1.054 40.014 39.000 -0.066 0.000 1.125 173 F HN 0.668 nan 8.300 nan 0.000 0.549 174 E N 2.455 122.104 120.200 -0.919 0.000 2.207 174 E HA 0.156 4.506 4.350 0.000 0.000 0.197 174 E C -0.112 176.090 176.600 -0.663 0.000 0.914 174 E CA 0.312 56.366 56.400 -0.576 0.000 0.914 174 E CB 0.525 29.988 29.700 -0.395 0.000 0.893 174 E HN 0.473 nan 8.360 nan 0.000 0.479 175 S N -0.473 114.615 115.700 -1.019 0.000 2.578 175 S HA 0.293 4.763 4.470 0.000 0.000 0.272 175 S C -1.462 172.910 174.600 -0.380 0.000 1.145 175 S CA -0.626 57.268 58.200 -0.510 0.000 0.835 175 S CB 1.513 64.567 63.200 -0.243 0.000 1.104 175 S HN -0.080 nan 8.310 nan 0.000 0.458 176 V N 2.579 122.497 119.914 0.006 0.000 2.455 176 V HA 0.723 4.843 4.120 0.000 0.000 0.273 176 V C 0.486 176.525 176.094 -0.092 0.000 1.045 176 V CA 0.735 63.071 62.300 0.059 0.000 0.976 176 V CB 0.040 31.938 31.823 0.125 0.000 0.993 176 V HN 1.043 nan 8.190 nan 0.000 0.475 177 A N 5.587 128.343 122.820 -0.108 0.000 2.599 177 A HA 0.653 4.973 4.320 0.000 0.000 0.294 177 A C -0.392 177.153 177.584 -0.064 0.000 1.055 177 A CA -0.692 51.219 52.037 -0.211 0.000 0.683 177 A CB 1.182 20.040 19.000 -0.236 0.000 1.278 177 A HN 0.962 nan 8.150 nan 0.000 0.412 178 W N 0.754 122.050 121.300 -0.006 0.000 2.846 178 W HA 0.571 5.231 4.660 0.000 0.000 0.391 178 W C -0.064 176.470 176.519 0.026 0.000 1.011 178 W CA 0.285 57.635 57.345 0.008 0.000 1.832 178 W CB 0.257 29.720 29.460 0.005 0.000 1.151 178 W HN 0.927 nan 8.180 nan 0.000 0.582 179 S N 0.761 116.470 115.700 0.015 0.000 2.584 179 S HA 0.639 5.109 4.470 0.000 0.000 0.280 179 S C -0.995 173.552 174.600 -0.088 0.000 1.162 179 S CA 0.087 58.313 58.200 0.043 0.000 0.951 179 S CB 0.899 64.140 63.200 0.069 0.000 1.108 179 S HN 0.375 nan 8.310 nan 0.000 0.464 180 A N 2.494 125.315 122.820 0.001 0.000 2.533 180 A HA 1.009 5.329 4.320 0.000 0.000 0.293 180 A C -0.392 177.155 177.584 -0.063 0.000 1.228 180 A CA -0.350 51.668 52.037 -0.031 0.000 0.689 180 A CB 1.299 20.308 19.000 0.015 0.000 1.303 180 A HN 1.597 nan 8.150 nan 0.000 0.444 181 S N -2.113 113.529 115.700 -0.097 0.000 2.595 181 S HA 0.814 5.284 4.470 0.000 0.000 0.270 181 S C -1.444 173.075 174.600 -0.135 0.000 1.145 181 S CA 0.482 58.539 58.200 -0.238 0.000 0.825 181 S CB 1.219 64.327 63.200 -0.153 0.000 1.107 181 S HN 2.661 nan 8.310 nan 0.000 0.461 182 A N 0.598 123.329 122.820 -0.148 0.000 2.590 182 A HA 0.755 5.075 4.320 0.000 0.000 0.294 182 A C -0.845 176.803 177.584 0.107 0.000 1.046 182 A CA -0.141 51.836 52.037 -0.100 0.000 0.684 182 A CB 0.209 18.862 19.000 -0.579 0.000 1.279 182 A HN 2.370 nan 8.150 nan 0.000 0.415 183 c N -0.348 118.430 118.600 0.298 0.000 3.302 183 c HA 0.810 5.380 4.570 0.000 0.000 0.347 183 c C -0.836 173.408 174.090 0.257 0.000 1.218 183 c CA -0.764 55.792 56.329 0.378 0.000 1.234 183 c CB 0.480 43.131 42.510 0.235 0.000 1.551 183 c HN 1.413 nan 8.230 nan 0.000 0.501 184 H N 0.802 119.751 119.070 -0.202 0.000 2.459 184 H HA 0.541 5.097 4.556 0.000 0.000 0.332 184 H C 0.548 175.750 175.328 -0.211 0.000 1.094 184 H CA 0.153 55.857 56.048 -0.573 0.000 1.224 184 H CB 1.420 30.399 29.762 -1.305 0.000 1.449 184 H HN 0.840 nan 8.280 nan 0.000 0.484 185 D N 2.643 122.937 120.400 -0.175 0.000 2.328 185 D HA 0.137 4.777 4.640 0.000 0.000 0.221 185 D C 1.466 177.774 176.300 0.013 0.000 1.072 185 D CA 0.558 54.551 54.000 -0.012 0.000 0.850 185 D CB 0.342 41.158 40.800 0.026 0.000 0.922 185 D HN 0.850 nan 8.370 nan 0.000 0.516 186 G N -1.139 107.741 108.800 0.134 0.000 2.259 186 G HA2 -0.293 3.667 3.960 0.000 0.000 0.217 186 G HA3 -0.293 3.667 3.960 0.000 0.000 0.217 186 G C 1.161 176.000 174.900 -0.101 0.000 1.001 186 G CA 0.414 45.520 45.100 0.011 0.000 0.627 186 G HN 0.388 nan 8.290 nan 0.000 0.501 187 T N -0.130 114.347 114.554 -0.128 0.000 3.205 187 T HA 0.493 4.843 4.350 0.000 0.000 0.238 187 T C 1.085 175.616 174.700 -0.282 0.000 0.974 187 T CA 1.671 63.707 62.100 -0.107 0.000 1.246 187 T CB 0.221 69.077 68.868 -0.020 0.000 1.007 187 T HN 1.376 nan 8.240 nan 0.000 0.414 188 S N -0.912 114.372 115.700 -0.693 0.000 2.661 188 S HA 0.631 5.101 4.470 0.000 0.000 0.285 188 S C -1.838 172.078 174.600 -1.140 0.000 1.138 188 S CA -1.143 56.519 58.200 -0.895 0.000 0.855 188 S CB 1.098 63.695 63.200 -1.004 0.000 1.136 188 S HN 0.412 nan 8.310 nan 0.000 0.484 189 W N 0.742 121.700 121.300 -0.569 0.000 2.261 189 W HA 0.570 5.231 4.660 0.000 0.000 0.323 189 W C -0.262 176.102 176.519 -0.259 0.000 1.243 189 W CA -0.403 56.786 57.345 -0.261 0.000 1.210 189 W CB 1.169 30.634 29.460 0.008 0.000 1.149 189 W HN 0.600 nan 8.180 nan 0.000 0.562 190 L N 4.387 125.743 121.223 0.221 0.000 2.313 190 L HA 0.660 5.000 4.340 0.000 0.000 0.283 190 L C -0.127 176.830 176.870 0.146 0.000 1.013 190 L CA -0.254 54.703 54.840 0.195 0.000 0.816 190 L CB 1.083 43.262 42.059 0.199 0.000 1.236 190 L HN 0.382 nan 8.230 nan 0.000 0.419 191 T N 3.020 117.616 114.554 0.071 0.000 2.863 191 T HA 0.747 5.097 4.350 0.000 0.000 0.285 191 T C -0.312 174.361 174.700 -0.045 0.000 1.009 191 T CA -0.508 61.579 62.100 -0.022 0.000 0.989 191 T CB 1.296 70.130 68.868 -0.057 0.000 1.004 191 T HN 0.493 nan 8.240 nan 0.000 0.455 192 I N 1.958 122.480 120.570 -0.080 0.000 2.439 192 I HA 0.596 4.766 4.170 0.000 0.000 0.283 192 I C 0.367 176.404 176.117 -0.134 0.000 1.023 192 I CA -0.814 60.424 61.300 -0.105 0.000 1.100 192 I CB 1.789 39.724 38.000 -0.108 0.000 1.238 192 I HN 0.970 nan 8.210 nan 0.000 0.445 193 G N 7.072 115.777 108.800 -0.158 0.000 2.530 193 G HA2 0.762 4.722 3.960 0.000 0.000 0.316 193 G HA3 0.762 4.722 3.960 0.000 0.000 0.316 193 G C -0.889 173.843 174.900 -0.281 0.000 1.298 193 G CA -0.444 44.532 45.100 -0.208 0.000 0.948 193 G HN 0.463 nan 8.290 nan 0.000 0.486 194 I N 1.833 122.142 120.570 -0.435 0.000 2.354 194 I HA 0.501 4.671 4.170 0.000 0.000 0.292 194 I C 0.370 175.867 176.117 -1.034 0.000 0.989 194 I CA -0.294 60.613 61.300 -0.656 0.000 1.188 194 I CB 1.823 39.355 38.000 -0.781 0.000 1.342 194 I HN 0.460 nan 8.210 nan 0.000 0.457 195 S N 3.391 118.705 115.700 -0.643 0.000 2.806 195 S HA 0.973 5.443 4.470 0.000 0.000 0.306 195 S C -0.319 174.277 174.600 -0.007 0.000 1.167 195 S CA 0.164 58.109 58.200 -0.425 0.000 0.847 195 S CB 1.784 64.884 63.200 -0.167 0.000 1.216 195 S HN 1.138 nan 8.310 nan 0.000 0.532 196 G N 1.319 110.253 108.800 0.223 0.000 2.566 196 G HA2 -0.001 3.959 3.960 0.000 0.000 0.599 196 G HA3 -0.001 3.959 3.960 0.000 0.000 0.599 196 G C -3.256 171.822 174.900 0.298 0.000 1.292 196 G CA -0.443 44.778 45.100 0.201 0.000 0.922 196 G HN 0.666 nan 8.290 nan 0.000 0.514 197 P HA 0.340 nan 4.420 nan 0.000 0.276 197 P C 0.006 177.369 177.300 0.105 0.000 1.244 197 P CA -0.141 63.016 63.100 0.095 0.000 0.801 197 P CB 0.792 32.519 31.700 0.045 0.000 1.006 198 D N 0.716 121.117 120.400 0.001 0.000 2.221 198 D HA -0.146 4.494 4.640 0.000 0.000 0.204 198 D C 1.093 177.394 176.300 0.003 0.000 0.982 198 D CA 1.516 55.500 54.000 -0.028 0.000 0.857 198 D CB -0.591 40.143 40.800 -0.110 0.000 0.934 198 D HN 0.539 nan 8.370 nan 0.000 0.475 199 N N -0.532 118.168 118.700 -0.000 0.000 2.322 199 N HA 0.209 4.949 4.740 0.000 0.000 0.216 199 N C 0.557 176.070 175.510 0.005 0.000 1.144 199 N CA 0.011 53.056 53.050 -0.009 0.000 0.830 199 N CB 0.563 39.041 38.487 -0.015 0.000 1.034 199 N HN 0.033 nan 8.380 nan 0.000 0.484 200 G N -1.523 107.295 108.800 0.030 0.000 4.665 200 G HA2 0.401 4.361 3.960 0.000 0.000 0.227 200 G HA3 0.401 4.361 3.960 0.000 0.000 0.227 200 G C -0.361 174.574 174.900 0.057 0.000 2.385 200 G CA -0.226 44.893 45.100 0.032 0.000 0.869 200 G HN 0.507 nan 8.290 nan 0.000 0.344 201 A N -0.178 122.696 122.820 0.090 0.000 2.425 201 A HA 0.722 5.042 4.320 0.000 0.000 0.242 201 A C 0.271 177.861 177.584 0.009 0.000 1.077 201 A CA 0.090 52.190 52.037 0.106 0.000 0.781 201 A CB 1.478 20.612 19.000 0.223 0.000 1.020 201 A HN 1.551 nan 8.150 nan 0.000 0.494 202 V N 1.478 121.365 119.914 -0.045 0.000 2.577 202 V HA 0.671 4.791 4.120 0.000 0.000 0.303 202 V C 0.188 176.201 176.094 -0.136 0.000 1.042 202 V CA -0.064 62.197 62.300 -0.065 0.000 0.872 202 V CB 1.320 33.123 31.823 -0.033 0.000 0.998 202 V HN 1.540 nan 8.190 nan 0.000 0.423 203 A N 6.318 129.057 122.820 -0.134 0.000 2.320 203 A HA 0.711 5.031 4.320 0.000 0.000 0.287 203 A C -0.443 177.060 177.584 -0.135 0.000 1.181 203 A CA -0.312 51.622 52.037 -0.172 0.000 0.831 203 A CB 0.825 19.714 19.000 -0.185 0.000 1.102 203 A HN 1.118 nan 8.150 nan 0.000 0.513 204 V N 4.744 124.580 119.914 -0.131 0.000 2.370 204 V HA 0.303 4.423 4.120 0.000 0.000 0.283 204 V C -0.051 175.992 176.094 -0.084 0.000 1.023 204 V CA -0.329 61.917 62.300 -0.090 0.000 0.857 204 V CB 1.102 32.883 31.823 -0.069 0.000 0.985 204 V HN 0.732 nan 8.190 nan 0.000 0.443 205 L N 5.290 126.473 121.223 -0.067 0.000 2.295 205 L HA 0.620 4.960 4.340 0.000 0.000 0.285 205 L C -0.060 176.811 176.870 0.001 0.000 1.035 205 L CA -0.555 54.258 54.840 -0.046 0.000 0.806 205 L CB 1.463 43.487 42.059 -0.058 0.000 1.214 205 L HN 0.577 nan 8.230 nan 0.000 0.426 206 K N 2.658 123.077 120.400 0.031 0.000 2.318 206 K HA 0.482 4.802 4.320 0.000 0.000 0.249 206 K C -1.661 175.033 176.600 0.158 0.000 0.942 206 K CA -0.737 55.594 56.287 0.074 0.000 0.808 206 K CB 2.837 35.364 32.500 0.044 0.000 1.189 206 K HN 0.363 nan 8.250 nan 0.000 0.428 207 Y N 2.555 122.864 120.300 0.015 0.000 2.327 207 Y HA 0.145 4.695 4.550 0.000 0.000 0.325 207 Y C -0.095 175.828 175.900 0.039 0.000 0.999 207 Y CA -0.448 57.663 58.100 0.019 0.000 1.195 207 Y CB 0.939 39.392 38.460 -0.012 0.000 1.132 207 Y HN 0.785 nan 8.280 nan 0.000 0.455 208 N N 4.137 122.713 118.700 -0.206 0.000 2.754 208 N HA -0.192 4.548 4.740 0.000 0.000 0.248 208 N C 0.683 176.205 175.510 0.021 0.000 1.093 208 N CA 1.722 54.712 53.050 -0.099 0.000 0.699 208 N CB -1.191 37.225 38.487 -0.119 0.000 1.016 208 N HN 1.454 nan 8.380 nan 0.000 0.552 209 G N -0.894 107.933 108.800 0.045 0.000 2.179 209 G HA2 -0.282 3.678 3.960 0.000 0.000 0.260 209 G HA3 -0.282 3.678 3.960 0.000 0.000 0.260 209 G C 0.231 175.170 174.900 0.065 0.000 0.977 209 G CA 0.542 45.677 45.100 0.058 0.000 0.641 209 G HN 1.030 nan 8.290 nan 0.000 0.533 210 I N -1.266 119.348 120.570 0.074 0.000 2.433 210 I HA 0.662 4.832 4.170 0.000 0.000 0.292 210 I C 0.577 176.737 176.117 0.072 0.000 1.001 210 I CA -1.612 59.730 61.300 0.070 0.000 1.119 210 I CB 1.457 39.499 38.000 0.069 0.000 1.289 210 I HN -0.027 nan 8.210 nan 0.000 0.438 211 I N 5.625 126.224 120.570 0.050 0.000 2.821 211 I HA -0.088 4.082 4.170 0.000 0.000 0.294 211 I C 1.331 177.466 176.117 0.030 0.000 1.210 211 I CA 0.718 62.038 61.300 0.033 0.000 1.430 211 I CB 0.793 38.804 38.000 0.019 0.000 1.356 211 I HN 0.843 nan 8.210 nan 0.000 0.563 212 T N -0.285 114.282 114.554 0.022 0.000 2.975 212 T HA 0.257 4.607 4.350 0.000 0.000 0.261 212 T C 0.114 174.798 174.700 -0.027 0.000 0.984 212 T CA -0.288 61.812 62.100 -0.000 0.000 0.911 212 T CB 0.538 69.404 68.868 -0.003 0.000 1.127 212 T HN 0.620 nan 8.240 nan 0.000 0.514 213 D N -0.871 119.511 120.400 -0.029 0.000 2.769 213 D HA 0.458 5.098 4.640 0.000 0.000 0.309 213 D C -1.762 174.509 176.300 -0.049 0.000 1.315 213 D CA -0.118 53.857 54.000 -0.042 0.000 0.780 213 D CB 1.698 42.463 40.800 -0.059 0.000 1.312 213 D HN -0.020 nan 8.370 nan 0.000 0.437 214 T N 0.636 115.158 114.554 -0.052 0.000 2.982 214 T HA 0.648 4.998 4.350 0.000 0.000 0.321 214 T C -1.032 173.634 174.700 -0.057 0.000 1.229 214 T CA -0.383 61.683 62.100 -0.056 0.000 1.044 214 T CB 0.864 69.713 68.868 -0.032 0.000 1.184 214 T HN 0.243 nan 8.240 nan 0.000 0.477 215 I N 3.870 124.396 120.570 -0.072 0.000 2.468 215 I HA 0.370 4.540 4.170 0.000 0.000 0.284 215 I C -0.159 175.970 176.117 0.020 0.000 1.038 215 I CA -0.977 60.299 61.300 -0.041 0.000 1.083 215 I CB 1.799 39.694 38.000 -0.175 0.000 1.223 215 I HN 0.471 nan 8.210 nan 0.000 0.443 216 K N 3.619 124.068 120.400 0.081 0.000 2.098 216 K HA 0.509 4.829 4.320 0.000 0.000 0.258 216 K C 0.096 176.800 176.600 0.174 0.000 0.973 216 K CA -0.651 55.688 56.287 0.088 0.000 0.898 216 K CB 1.719 34.260 32.500 0.068 0.000 1.057 216 K HN 0.385 nan 8.250 nan 0.000 0.447 217 S N 1.367 117.116 115.700 0.083 0.000 2.563 217 S HA -0.063 4.407 4.470 0.000 0.000 0.294 217 S C 0.217 174.869 174.600 0.087 0.000 1.279 217 S CA -0.307 57.885 58.200 -0.013 0.000 1.069 217 S CB -0.037 63.107 63.200 -0.092 0.000 0.828 217 S HN 0.823 nan 8.310 nan 0.000 0.497 218 W N 5.112 126.427 121.300 0.026 0.000 3.107 218 W HA 0.503 5.163 4.660 0.000 0.000 0.293 218 W C 1.280 177.796 176.519 -0.005 0.000 1.239 218 W CA -0.539 56.812 57.345 0.011 0.000 1.653 218 W CB 0.183 29.650 29.460 0.012 0.000 1.068 218 W HN 0.455 nan 8.180 nan 0.000 0.615 219 R N 1.027 121.283 120.500 -0.408 0.000 2.476 219 R HA 0.085 4.425 4.340 0.000 0.000 0.276 219 R C 0.155 176.344 176.300 -0.185 0.000 0.941 219 R CA 0.095 56.035 56.100 -0.265 0.000 1.088 219 R CB -0.734 29.334 30.300 -0.387 0.000 1.216 219 R HN 0.133 nan 8.270 nan 0.000 0.533 220 N N 1.420 120.017 118.700 -0.171 0.000 2.714 220 N HA -0.220 4.520 4.740 0.000 0.000 0.250 220 N C -0.585 174.865 175.510 -0.100 0.000 1.117 220 N CA 0.961 53.952 53.050 -0.099 0.000 0.719 220 N CB -1.310 37.145 38.487 -0.052 0.000 1.081 220 N HN 0.222 nan 8.380 nan 0.000 0.557 221 N N 0.797 119.411 118.700 -0.144 0.000 2.727 221 N HA 0.344 5.084 4.740 0.000 0.000 0.252 221 N C -0.378 175.079 175.510 -0.089 0.000 1.283 221 N CA -0.394 52.592 53.050 -0.107 0.000 0.782 221 N CB -0.121 38.298 38.487 -0.114 0.000 1.199 221 N HN 0.256 nan 8.380 nan 0.000 0.520 222 I N 0.991 121.542 120.570 -0.031 0.000 7.474 222 I HA -0.319 3.851 4.170 0.000 0.000 0.126 222 I C -0.286 175.890 176.117 0.097 0.000 1.805 222 I CA 0.009 61.345 61.300 0.060 0.000 2.128 222 I CB -0.735 37.265 38.000 0.001 0.000 3.592 222 I HN 0.376 nan 8.210 nan 0.000 0.196 223 L N 6.882 128.150 121.223 0.076 0.000 2.513 223 L HA 0.271 4.611 4.340 0.000 0.000 0.272 223 L C 0.890 177.822 176.870 0.104 0.000 1.187 223 L CA 0.814 55.634 54.840 -0.034 0.000 0.895 223 L CB 0.177 42.187 42.059 -0.082 0.000 1.147 223 L HN 0.522 nan 8.230 nan 0.000 0.483 224 R N 2.525 123.076 120.500 0.085 0.000 2.869 224 R HA 0.840 5.180 4.340 0.000 0.000 0.263 224 R C -0.839 175.528 176.300 0.112 0.000 1.066 224 R CA -0.876 55.310 56.100 0.144 0.000 0.960 224 R CB 1.594 32.034 30.300 0.233 0.000 1.221 224 R HN 0.521 nan 8.270 nan 0.000 0.474 225 T N -1.656 112.963 114.554 0.108 0.000 2.647 225 T HA 0.135 4.485 4.350 0.000 0.000 0.295 225 T C 0.521 175.282 174.700 0.102 0.000 1.126 225 T CA -0.458 61.701 62.100 0.097 0.000 1.040 225 T CB 1.540 70.429 68.868 0.034 0.000 1.472 225 T HN 0.672 nan 8.240 nan 0.000 0.500 226 Q N 0.359 120.201 119.800 0.070 0.000 2.084 226 Q HA -0.206 4.134 4.340 0.000 0.000 0.215 226 Q C -0.174 175.864 176.000 0.064 0.000 1.020 226 Q CA 2.216 58.051 55.803 0.054 0.000 0.887 226 Q CB -0.161 28.571 28.738 -0.010 0.000 0.975 226 Q HN 0.680 nan 8.270 nan 0.000 0.413 227 E N -0.522 119.668 120.200 -0.016 0.000 2.957 227 E HA -0.146 4.204 4.350 0.000 0.000 0.287 227 E C -0.562 176.001 176.600 -0.061 0.000 0.976 227 E CA 1.038 57.485 56.400 0.079 0.000 0.907 227 E CB -2.079 27.827 29.700 0.344 0.000 1.456 227 E HN 0.501 nan 8.360 nan 0.000 0.421 228 S N -1.656 113.695 115.700 -0.581 0.000 2.636 228 S HA 0.403 4.873 4.470 0.000 0.000 0.266 228 S C -0.418 173.727 174.600 -0.759 0.000 1.147 228 S CA -0.669 57.144 58.200 -0.646 0.000 0.815 228 S CB 1.783 65.130 63.200 0.245 0.000 1.119 228 S HN 0.247 nan 8.310 nan 0.000 0.470 229 E N 0.210 120.276 120.200 -0.223 0.000 2.413 229 E HA 0.387 4.737 4.350 0.000 0.000 0.263 229 E C 0.476 177.129 176.600 0.088 0.000 1.015 229 E CA -0.714 55.703 56.400 0.028 0.000 0.916 229 E CB 0.010 29.915 29.700 0.341 0.000 0.947 229 E HN 0.803 nan 8.360 nan 0.000 0.440 230 c N 1.966 120.626 118.600 0.100 0.000 2.470 230 c HA 0.804 5.374 4.570 0.000 0.000 0.350 230 c C 0.510 174.729 174.090 0.216 0.000 1.341 230 c CA -0.524 55.897 56.329 0.154 0.000 2.440 230 c CB 0.085 42.678 42.510 0.139 0.000 2.295 230 c HN 0.827 nan 8.230 nan 0.000 0.645 231 A N -0.410 122.565 122.820 0.257 0.000 2.331 231 A HA 0.674 4.995 4.320 0.000 0.000 0.320 231 A C -0.648 177.132 177.584 0.327 0.000 1.138 231 A CA -0.307 51.884 52.037 0.257 0.000 0.790 231 A CB 0.349 19.458 19.000 0.181 0.000 1.206 231 A HN 1.038 nan 8.150 nan 0.000 0.470 232 c N 1.937 120.691 118.600 0.257 0.000 2.379 232 c HA 0.754 5.324 4.570 0.000 0.000 0.323 232 c C -0.027 174.199 174.090 0.226 0.000 1.262 232 c CA -0.556 55.923 56.329 0.250 0.000 1.581 232 c CB 0.602 43.206 42.510 0.156 0.000 2.221 232 c HN 0.641 nan 8.230 nan 0.000 0.497 233 V N 3.236 123.322 119.914 0.286 0.000 2.686 233 V HA 0.455 4.575 4.120 0.000 0.000 0.306 233 V C 0.162 176.363 176.094 0.178 0.000 1.065 233 V CA -0.432 61.992 62.300 0.207 0.000 0.894 233 V CB 1.795 33.730 31.823 0.187 0.000 1.004 233 V HN 0.979 nan 8.190 nan 0.000 0.424 234 N N 3.534 122.298 118.700 0.108 0.000 2.707 234 N HA -0.219 4.521 4.740 0.000 0.000 0.253 234 N C 1.077 176.625 175.510 0.064 0.000 0.998 234 N CA 1.959 55.055 53.050 0.077 0.000 0.751 234 N CB -0.899 37.634 38.487 0.077 0.000 0.920 234 N HN 1.696 nan 8.380 nan 0.000 0.539 235 G N -2.474 106.358 108.800 0.053 0.000 2.234 235 G HA2 -0.273 3.687 3.960 0.000 0.000 0.260 235 G HA3 -0.273 3.687 3.960 0.000 0.000 0.260 235 G C 0.095 174.990 174.900 -0.007 0.000 0.987 235 G CA 0.477 45.589 45.100 0.019 0.000 0.625 235 G HN 0.754 nan 8.290 nan 0.000 0.532 236 S N -0.287 115.425 115.700 0.020 0.000 2.475 236 S HA 0.660 5.130 4.470 0.000 0.000 0.298 236 S C 0.066 174.587 174.600 -0.131 0.000 1.119 236 S CA -0.271 57.850 58.200 -0.132 0.000 1.085 236 S CB 2.073 65.163 63.200 -0.183 0.000 1.028 236 S HN 0.602 nan 8.310 nan 0.000 0.489 237 c N 3.105 121.523 118.600 -0.304 0.000 2.456 237 c HA 0.788 5.358 4.570 0.000 0.000 0.325 237 c C -0.772 173.143 174.090 -0.292 0.000 1.217 237 c CA -0.831 55.450 56.329 -0.079 0.000 1.687 237 c CB -0.228 42.296 42.510 0.024 0.000 2.270 237 c HN 0.793 nan 8.230 nan 0.000 0.499 238 F N 0.704 120.749 119.950 0.159 0.000 2.577 238 F HA 0.784 5.312 4.527 0.000 0.000 0.318 238 F C 0.422 176.346 175.800 0.205 0.000 1.065 238 F CA -0.548 57.577 58.000 0.208 0.000 0.929 238 F CB 1.860 41.084 39.000 0.374 0.000 1.237 238 F HN 0.535 nan 8.300 nan 0.000 0.468 239 T N 0.508 115.285 114.554 0.373 0.000 2.787 239 T HA 0.787 5.137 4.350 0.000 0.000 0.297 239 T C -2.018 172.847 174.700 0.275 0.000 1.221 239 T CA -0.512 61.754 62.100 0.275 0.000 1.006 239 T CB 1.563 70.527 68.868 0.160 0.000 1.328 239 T HN 0.395 nan 8.240 nan 0.000 0.509 240 V N 2.852 122.901 119.914 0.226 0.000 2.735 240 V HA 0.689 4.809 4.120 0.000 0.000 0.310 240 V C -0.453 175.793 176.094 0.254 0.000 1.061 240 V CA -0.743 61.680 62.300 0.206 0.000 0.913 240 V CB 1.788 33.680 31.823 0.115 0.000 1.005 240 V HN 0.858 nan 8.190 nan 0.000 0.428 241 M N 2.309 122.129 119.600 0.366 0.000 2.572 241 M HA 0.599 5.079 4.480 0.000 0.000 0.299 241 M C -0.818 175.732 176.300 0.416 0.000 1.205 241 M CA -0.410 55.122 55.300 0.387 0.000 0.876 241 M CB 2.823 35.728 32.600 0.509 0.000 1.728 241 M HN 0.579 nan 8.290 nan 0.000 0.458 242 T N 0.501 115.218 114.554 0.272 0.000 2.863 242 T HA 0.537 4.887 4.350 0.000 0.000 0.285 242 T C -1.527 173.129 174.700 -0.074 0.000 1.009 242 T CA -0.534 61.685 62.100 0.199 0.000 0.989 242 T CB 1.796 70.795 68.868 0.219 0.000 1.004 242 T HN 0.552 nan 8.240 nan 0.000 0.455 243 D N 0.187 120.419 120.400 -0.280 0.000 2.964 243 D HA 0.654 5.294 4.640 0.000 0.000 0.234 243 D C 0.073 176.154 176.300 -0.365 0.000 1.223 243 D CA 0.457 54.134 54.000 -0.539 0.000 0.889 243 D CB 1.647 41.602 40.800 -1.408 0.000 1.609 243 D HN 0.939 nan 8.370 nan 0.000 0.523 244 G N 2.735 111.385 108.800 -0.250 0.000 2.298 244 G HA2 0.012 3.973 3.960 0.000 0.000 0.309 244 G HA3 0.012 3.973 3.960 0.000 0.000 0.309 244 G C -2.948 171.893 174.900 -0.100 0.000 1.279 244 G CA -0.974 44.018 45.100 -0.181 0.000 1.042 244 G HN 0.434 nan 8.290 nan 0.000 0.480 245 P HA 0.297 nan 4.420 nan 0.000 0.275 245 P C 0.817 178.168 177.300 0.085 0.000 1.227 245 P CA 0.496 63.567 63.100 -0.047 0.000 0.781 245 P CB 1.264 32.889 31.700 -0.125 0.000 0.906 246 S N 0.759 116.523 115.700 0.107 0.000 2.593 246 S HA 0.025 4.496 4.470 0.000 0.000 0.217 246 S C 1.305 175.953 174.600 0.080 0.000 0.966 246 S CA 0.318 58.660 58.200 0.238 0.000 0.914 246 S CB -0.646 62.664 63.200 0.183 0.000 0.776 246 S HN 0.257 nan 8.310 nan 0.000 0.523 247 N N 1.802 120.476 118.700 -0.043 0.000 2.278 247 N HA 0.272 5.012 4.740 0.000 0.000 0.181 247 N C 0.870 176.092 175.510 -0.480 0.000 1.023 247 N CA 1.279 54.238 53.050 -0.151 0.000 0.862 247 N CB 0.176 38.595 38.487 -0.114 0.000 1.003 247 N HN 0.603 nan 8.380 nan 0.000 0.431 248 G N -0.874 107.456 108.800 -0.784 0.000 2.947 248 G HA2 0.184 4.144 3.960 0.000 0.000 0.293 248 G HA3 0.184 4.144 3.960 0.000 0.000 0.293 248 G C -1.245 172.742 174.900 -1.520 0.000 1.243 248 G CA -0.351 43.580 45.100 -1.948 0.000 0.802 248 G HN -0.112 nan 8.290 nan 0.000 0.560 249 Q N 0.477 119.287 119.800 -1.649 0.000 2.398 249 Q HA 0.411 4.751 4.340 0.000 0.000 0.329 249 Q C 0.220 176.045 176.000 -0.291 0.000 1.079 249 Q CA 0.657 56.086 55.803 -0.624 0.000 1.041 249 Q CB 0.571 29.168 28.738 -0.235 0.000 1.084 249 Q HN 0.853 nan 8.270 nan 0.000 0.386 250 A N 2.718 125.440 122.820 -0.164 0.000 2.530 250 A HA 0.657 4.978 4.320 0.000 0.000 0.288 250 A C -0.804 176.339 177.584 -0.735 0.000 1.172 250 A CA -0.449 51.402 52.037 -0.310 0.000 0.733 250 A CB 1.756 20.646 19.000 -0.184 0.000 1.320 250 A HN 0.565 nan 8.150 nan 0.000 0.419 251 S N -0.799 114.558 115.700 -0.571 0.000 2.508 251 S HA 0.706 5.176 4.470 0.000 0.000 0.284 251 S C -1.466 172.828 174.600 -0.511 0.000 1.192 251 S CA -0.229 57.684 58.200 -0.480 0.000 1.070 251 S CB 0.013 63.301 63.200 0.147 0.000 1.004 251 S HN 0.423 nan 8.310 nan 0.000 0.493 252 Y N 2.467 122.869 120.300 0.169 0.000 2.425 252 Y HA 0.590 5.140 4.550 0.000 0.000 0.344 252 Y C 0.163 176.022 175.900 -0.069 0.000 0.969 252 Y CA -1.031 57.120 58.100 0.085 0.000 1.052 252 Y CB 1.629 40.057 38.460 -0.054 0.000 1.215 252 Y HN 0.414 nan 8.280 nan 0.000 0.451 253 K N 3.658 124.091 120.400 0.054 0.000 2.422 253 K HA 0.630 4.950 4.320 0.000 0.000 0.251 253 K C -1.392 174.974 176.600 -0.391 0.000 0.933 253 K CA -0.732 55.337 56.287 -0.364 0.000 0.798 253 K CB 2.797 34.834 32.500 -0.771 0.000 1.238 253 K HN 0.602 nan 8.250 nan 0.000 0.428 254 I N 2.999 123.212 120.570 -0.595 0.000 2.377 254 I HA 0.371 4.541 4.170 0.000 0.000 0.293 254 I C -0.816 174.984 176.117 -0.527 0.000 0.987 254 I CA -0.688 60.323 61.300 -0.483 0.000 1.185 254 I CB 0.640 38.196 38.000 -0.740 0.000 1.341 254 I HN 0.345 nan 8.210 nan 0.000 0.455 255 F N 4.799 124.674 119.950 -0.124 0.000 2.508 255 F HA 0.491 5.018 4.527 0.000 0.000 0.325 255 F C 0.150 175.909 175.800 -0.068 0.000 1.090 255 F CA -0.799 57.142 58.000 -0.098 0.000 0.945 255 F CB 1.692 40.644 39.000 -0.081 0.000 1.156 255 F HN 0.283 nan 8.300 nan 0.000 0.463 256 K N 5.266 125.685 120.400 0.031 0.000 2.358 256 K HA 0.653 4.973 4.320 0.000 0.000 0.260 256 K C -1.165 175.281 176.600 -0.256 0.000 0.956 256 K CA -0.595 55.527 56.287 -0.276 0.000 0.834 256 K CB 0.933 33.329 32.500 -0.173 0.000 1.102 256 K HN 0.795 nan 8.250 nan 0.000 0.431 257 M N 1.552 120.936 119.600 -0.361 0.000 2.644 257 M HA 0.531 5.011 4.480 0.000 0.000 0.304 257 M C -1.274 174.875 176.300 -0.251 0.000 1.215 257 M CA -0.859 54.302 55.300 -0.231 0.000 0.871 257 M CB 2.161 34.673 32.600 -0.147 0.000 1.740 257 M HN 0.437 nan 8.290 nan 0.000 0.464 258 E N 0.700 120.771 120.200 -0.216 0.000 2.263 258 E HA 0.358 4.708 4.350 0.000 0.000 0.268 258 E C -1.315 175.074 176.600 -0.351 0.000 0.884 258 E CA -0.847 55.412 56.400 -0.235 0.000 0.766 258 E CB 2.185 31.777 29.700 -0.181 0.000 1.196 258 E HN 0.680 nan 8.360 nan 0.000 0.416 259 K N 1.446 121.489 120.400 -0.595 0.000 3.177 259 K HA -0.288 4.033 4.320 0.000 0.000 0.266 259 K C 0.671 176.796 176.600 -0.793 0.000 0.937 259 K CA 0.605 56.130 56.287 -1.271 0.000 0.702 259 K CB -1.592 30.434 32.500 -0.790 0.000 1.365 259 K HN 1.105 nan 8.250 nan 0.000 0.466 260 G N 0.284 108.827 108.800 -0.429 0.000 2.186 260 G HA2 -0.397 3.563 3.960 0.000 0.000 0.266 260 G HA3 -0.397 3.563 3.960 0.000 0.000 0.266 260 G C -0.002 174.823 174.900 -0.125 0.000 0.982 260 G CA 1.113 46.135 45.100 -0.130 0.000 0.670 260 G HN 0.469 nan 8.290 nan 0.000 0.533 261 K N 0.242 120.545 120.400 -0.162 0.000 2.244 261 K HA 0.565 4.885 4.320 0.000 0.000 0.260 261 K C 0.349 176.888 176.600 -0.101 0.000 0.951 261 K CA -0.871 55.347 56.287 -0.115 0.000 0.826 261 K CB 1.547 33.981 32.500 -0.111 0.000 1.108 261 K HN -0.035 nan 8.250 nan 0.000 0.433 262 V N 6.126 126.000 119.914 -0.068 0.000 2.400 262 V HA -0.047 4.073 4.120 0.000 0.000 0.263 262 V C 1.238 177.312 176.094 -0.033 0.000 1.026 262 V CA 0.109 62.392 62.300 -0.029 0.000 1.077 262 V CB 0.416 32.259 31.823 0.034 0.000 1.054 262 V HN 0.731 nan 8.190 nan 0.000 0.477 263 V N 2.134 122.013 119.914 -0.057 0.000 3.406 263 V HA 0.351 4.471 4.120 0.000 0.000 0.263 263 V C 0.587 176.656 176.094 -0.042 0.000 1.172 263 V CA 0.703 62.970 62.300 -0.055 0.000 1.140 263 V CB -0.575 31.205 31.823 -0.072 0.000 0.784 263 V HN 0.777 nan 8.190 nan 0.000 0.467 264 K N 0.125 120.504 120.400 -0.036 0.000 2.639 264 K HA 0.547 4.867 4.320 0.000 0.000 0.279 264 K C -1.277 175.277 176.600 -0.076 0.000 0.976 264 K CA 0.335 56.593 56.287 -0.049 0.000 0.861 264 K CB 2.065 34.543 32.500 -0.037 0.000 1.436 264 K HN 0.451 nan 8.250 nan 0.000 0.400 265 S N 0.208 115.808 115.700 -0.167 0.000 2.625 265 S HA 0.810 5.280 4.470 0.000 0.000 0.271 265 S C -1.543 172.837 174.600 -0.367 0.000 1.161 265 S CA -0.708 57.269 58.200 -0.371 0.000 0.820 265 S CB 2.001 64.833 63.200 -0.612 0.000 1.137 265 S HN 0.321 nan 8.310 nan 0.000 0.470 266 V N 0.800 120.424 119.914 -0.482 0.000 2.891 266 V HA 0.526 4.646 4.120 0.000 0.000 0.304 266 V C -0.837 174.990 176.094 -0.446 0.000 1.171 266 V CA -0.640 61.444 62.300 -0.360 0.000 0.943 266 V CB 1.773 33.470 31.823 -0.210 0.000 1.037 266 V HN 1.042 nan 8.190 nan 0.000 0.427 267 E N 3.534 123.521 120.200 -0.355 0.000 2.200 267 E HA 0.500 4.850 4.350 0.000 0.000 0.283 267 E C -0.860 175.588 176.600 -0.254 0.000 1.015 267 E CA -0.600 55.600 56.400 -0.332 0.000 0.819 267 E CB 1.086 30.616 29.700 -0.283 0.000 1.081 267 E HN 0.612 nan 8.360 nan 0.000 0.397 268 L N 4.216 125.255 121.223 -0.307 0.000 2.462 268 L HA 0.026 4.366 4.340 0.000 0.000 0.272 268 L C 0.385 177.208 176.870 -0.077 0.000 1.166 268 L CA 0.053 54.674 54.840 -0.365 0.000 0.880 268 L CB 0.236 42.023 42.059 -0.452 0.000 1.142 268 L HN 0.619 nan 8.230 nan 0.000 0.473 269 D N 3.901 124.318 120.400 0.028 0.000 2.619 269 D HA 0.277 4.917 4.640 0.000 0.000 0.224 269 D C 0.011 176.365 176.300 0.091 0.000 1.133 269 D CA -0.164 53.888 54.000 0.088 0.000 1.017 269 D CB 0.515 41.383 40.800 0.114 0.000 1.077 269 D HN 0.494 nan 8.370 nan 0.000 0.503 270 A N 4.042 126.934 122.820 0.119 0.000 3.047 270 A HA 0.391 4.711 4.320 0.000 0.000 0.337 270 A C -2.432 175.394 177.584 0.403 0.000 1.143 270 A CA -1.249 50.854 52.037 0.109 0.000 0.905 270 A CB 0.295 19.277 19.000 -0.029 0.000 1.088 270 A HN 0.337 nan 8.150 nan 0.000 0.488 271 P HA 0.055 nan 4.420 nan 0.000 0.268 271 P C 0.195 177.808 177.300 0.520 0.000 1.205 271 P CA 0.467 63.800 63.100 0.389 0.000 0.771 271 P CB 0.729 32.585 31.700 0.260 0.000 0.858 272 N N 0.111 119.153 118.700 0.569 0.000 2.878 272 N HA -0.207 4.534 4.740 0.000 0.000 0.247 272 N C -1.193 174.588 175.510 0.453 0.000 1.021 272 N CA 1.166 54.505 53.050 0.482 0.000 0.873 272 N CB -1.936 36.661 38.487 0.183 0.000 1.128 272 N HN 0.393 nan 8.380 nan 0.000 0.571 273 Y N -0.057 120.549 120.300 0.511 0.000 2.568 273 Y HA 0.630 5.180 4.550 0.000 0.000 0.327 273 Y C 0.603 176.787 175.900 0.474 0.000 1.163 273 Y CA -0.498 57.828 58.100 0.376 0.000 1.219 273 Y CB 1.387 39.961 38.460 0.191 0.000 1.308 273 Y HN 0.100 nan 8.280 nan 0.000 0.503 274 H N 1.420 120.554 119.070 0.107 0.000 3.017 274 H HA 0.290 4.846 4.556 0.000 0.000 0.340 274 H C -2.069 172.989 175.328 -0.451 0.000 1.014 274 H CA -0.575 55.516 56.048 0.071 0.000 1.341 274 H CB 0.907 30.891 29.762 0.370 0.000 1.739 274 H HN 0.686 nan 8.280 nan 0.000 0.506 275 Y N 2.779 122.611 120.300 -0.779 0.000 2.393 275 Y HA 0.420 4.970 4.550 0.000 0.000 0.341 275 Y C 0.023 175.804 175.900 -0.199 0.000 0.988 275 Y CA -0.446 57.367 58.100 -0.478 0.000 1.078 275 Y CB 2.210 40.289 38.460 -0.635 0.000 1.203 275 Y HN 0.617 nan 8.280 nan 0.000 0.453 276 E N 0.544 120.802 120.200 0.097 0.000 2.388 276 E HA 0.222 4.572 4.350 0.000 0.000 0.280 276 E C -1.336 175.334 176.600 0.117 0.000 1.019 276 E CA -0.923 55.551 56.400 0.123 0.000 0.806 276 E CB 1.425 31.206 29.700 0.135 0.000 1.246 276 E HN 0.667 nan 8.360 nan 0.000 0.443 277 E N 0.127 120.405 120.200 0.130 0.000 2.165 277 E HA -0.273 4.077 4.350 0.000 0.000 0.203 277 E C -0.742 175.923 176.600 0.108 0.000 1.335 277 E CA 0.236 56.707 56.400 0.119 0.000 0.708 277 E CB -1.668 28.080 29.700 0.079 0.000 1.105 277 E HN 0.313 nan 8.360 nan 0.000 0.346 278 c N 1.026 119.705 118.600 0.131 0.000 2.657 278 c HA 0.126 4.696 4.570 0.000 0.000 0.420 278 c C 1.218 175.394 174.090 0.143 0.000 1.323 278 c CA -0.161 56.254 56.329 0.144 0.000 1.894 278 c CB 0.495 43.101 42.510 0.159 0.000 2.681 278 c HN 0.373 nan 8.230 nan 0.000 0.613 279 S N 1.914 117.707 115.700 0.155 0.000 2.520 279 S HA 0.382 4.852 4.470 0.000 0.000 0.324 279 S C -0.350 174.356 174.600 0.177 0.000 1.069 279 S CA -0.436 57.867 58.200 0.171 0.000 1.121 279 S CB 0.282 63.589 63.200 0.178 0.000 0.971 279 S HN 0.834 nan 8.310 nan 0.000 0.463 280 c N 3.828 122.530 118.600 0.170 0.000 2.391 280 c HA 0.833 5.403 4.570 0.000 0.000 0.339 280 c C -0.493 173.710 174.090 0.187 0.000 1.205 280 c CA -1.022 55.371 56.329 0.108 0.000 1.937 280 c CB -0.352 42.220 42.510 0.104 0.000 2.341 280 c HN 0.913 nan 8.230 nan 0.000 0.516 281 Y N 0.781 121.097 120.300 0.027 0.000 2.504 281 Y HA 0.730 5.280 4.550 0.000 0.000 0.344 281 Y C -3.098 172.799 175.900 -0.005 0.000 1.023 281 Y CA -2.963 55.173 58.100 0.060 0.000 1.020 281 Y CB 0.899 39.429 38.460 0.116 0.000 1.282 281 Y HN 0.461 nan 8.280 nan 0.000 0.454 282 P HA 0.193 nan 4.420 nan 0.000 0.279 282 P C -1.187 176.188 177.300 0.124 0.000 1.239 282 P CA -0.095 63.038 63.100 0.055 0.000 0.789 282 P CB 1.539 33.295 31.700 0.093 0.000 0.933 283 N N 2.002 120.703 118.700 0.002 0.000 2.578 283 N HA 0.255 4.995 4.740 0.000 0.000 0.282 283 N C -0.380 175.105 175.510 -0.041 0.000 1.119 283 N CA 0.053 53.118 53.050 0.024 0.000 0.948 283 N CB 1.438 39.974 38.487 0.083 0.000 1.546 283 N HN 0.478 nan 8.380 nan 0.000 0.525 284 A N 2.373 125.181 122.820 -0.020 0.000 2.783 284 A HA -0.077 4.243 4.320 0.000 0.000 0.292 284 A C 1.298 178.858 177.584 -0.039 0.000 1.495 284 A CA 2.100 54.120 52.037 -0.029 0.000 0.787 284 A CB -2.131 16.846 19.000 -0.039 0.000 1.017 284 A HN 2.083 nan 8.150 nan 0.000 0.516 285 G N -2.413 106.366 108.800 -0.036 0.000 2.143 285 G HA2 -0.151 3.809 3.960 0.000 0.000 0.249 285 G HA3 -0.151 3.809 3.960 0.000 0.000 0.249 285 G C -0.215 174.627 174.900 -0.098 0.000 0.981 285 G CA 1.022 46.099 45.100 -0.040 0.000 0.665 285 G HN 1.405 nan 8.290 nan 0.000 0.528 286 E N -1.248 118.857 120.200 -0.159 0.000 2.433 286 E HA 0.704 5.054 4.350 0.000 0.000 0.273 286 E C -0.911 175.440 176.600 -0.414 0.000 0.950 286 E CA -1.142 55.087 56.400 -0.286 0.000 0.796 286 E CB 1.660 31.220 29.700 -0.235 0.000 1.330 286 E HN 0.108 nan 8.360 nan 0.000 0.455 287 I N 0.615 120.758 120.570 -0.711 0.000 2.525 287 I HA 0.323 4.493 4.170 0.000 0.000 0.301 287 I C -0.242 175.372 176.117 -0.839 0.000 0.992 287 I CA -0.169 60.641 61.300 -0.817 0.000 1.162 287 I CB 2.036 39.379 38.000 -1.094 0.000 1.332 287 I HN 0.308 nan 8.210 nan 0.000 0.458 288 T N 3.901 117.985 114.554 -0.784 0.000 2.881 288 T HA 0.461 4.811 4.350 0.000 0.000 0.291 288 T C -1.099 173.330 174.700 -0.450 0.000 0.990 288 T CA -0.364 61.344 62.100 -0.653 0.000 0.976 288 T CB 0.751 69.072 68.868 -0.911 0.000 0.970 288 T HN 0.533 nan 8.240 nan 0.000 0.438 289 c N 3.310 121.869 118.600 -0.068 0.000 2.379 289 c HA 0.778 5.348 4.570 0.000 0.000 0.323 289 c C 0.134 174.367 174.090 0.239 0.000 1.262 289 c CA -0.861 55.524 56.329 0.094 0.000 1.581 289 c CB 0.680 43.284 42.510 0.157 0.000 2.221 289 c HN 0.678 nan 8.230 nan 0.000 0.497 290 V N 2.687 122.734 119.914 0.222 0.000 2.417 290 V HA 0.576 4.696 4.120 0.000 0.000 0.291 290 V C 0.158 176.348 176.094 0.161 0.000 1.024 290 V CA -0.102 62.333 62.300 0.225 0.000 0.861 290 V CB 1.033 32.972 31.823 0.194 0.000 0.985 290 V HN 1.169 nan 8.190 nan 0.000 0.436 291 c N 3.469 122.145 118.600 0.127 0.000 3.459 291 c HA 0.757 5.327 4.570 0.000 0.000 0.358 291 c C 0.068 174.167 174.090 0.015 0.000 2.992 291 c CA -1.018 55.365 56.329 0.090 0.000 1.568 291 c CB 1.642 44.254 42.510 0.169 0.000 3.388 291 c HN 0.906 nan 8.230 nan 0.000 0.515 292 R N 1.080 121.586 120.500 0.011 0.000 2.480 292 R HA 0.431 4.771 4.340 0.000 0.000 0.306 292 R C -1.853 174.481 176.300 0.056 0.000 0.958 292 R CA -0.050 56.053 56.100 0.006 0.000 0.861 292 R CB 1.104 31.394 30.300 -0.016 0.000 1.171 292 R HN 0.811 nan 8.270 nan 0.000 0.445 293 D N 3.032 123.478 120.400 0.077 0.000 2.396 293 D HA 0.087 4.727 4.640 0.000 0.000 0.225 293 D C -0.214 176.172 176.300 0.143 0.000 1.121 293 D CA -0.161 53.946 54.000 0.179 0.000 0.853 293 D CB 1.316 42.238 40.800 0.203 0.000 1.043 293 D HN 0.673 nan 8.370 nan 0.000 0.500 294 N N 3.177 121.996 118.700 0.198 0.000 2.299 294 N HA 0.018 4.758 4.740 0.000 0.000 0.187 294 N C 0.973 176.475 175.510 -0.014 0.000 1.099 294 N CA -0.033 53.074 53.050 0.095 0.000 0.867 294 N CB 0.156 38.763 38.487 0.200 0.000 0.974 294 N HN 0.497 nan 8.380 nan 0.000 0.477 295 W N 0.888 121.854 121.300 -0.558 0.000 2.560 295 W HA 0.102 4.762 4.660 0.000 0.000 0.303 295 W C 0.215 176.576 176.519 -0.264 0.000 1.151 295 W CA 1.783 58.771 57.345 -0.595 0.000 1.426 295 W CB -0.461 28.346 29.460 -1.088 0.000 1.135 295 W HN 0.304 nan 8.180 nan 0.000 0.522 296 H N -1.765 117.150 119.070 -0.258 0.000 3.204 296 H HA 0.514 5.070 4.556 0.000 0.000 0.240 296 H C -0.250 174.878 175.328 -0.335 0.000 1.259 296 H CA -0.942 54.865 56.048 -0.401 0.000 0.991 296 H CB -0.491 28.800 29.762 -0.786 0.000 2.583 296 H HN 0.060 nan 8.280 nan 0.000 0.638 297 G N -0.674 108.152 108.800 0.042 0.000 2.542 297 G HA2 0.459 4.420 3.960 0.000 0.000 0.311 297 G HA3 0.459 4.420 3.960 0.000 0.000 0.311 297 G C -0.096 174.786 174.900 -0.031 0.000 1.298 297 G CA -0.572 44.506 45.100 -0.036 0.000 0.973 297 G HN 0.141 nan 8.290 nan 0.000 0.487 298 S N 0.254 115.894 115.700 -0.101 0.000 2.497 298 S HA 0.074 4.545 4.470 0.000 0.000 0.218 298 S C 1.043 175.655 174.600 0.021 0.000 1.023 298 S CA -0.213 57.926 58.200 -0.102 0.000 0.913 298 S CB -0.010 63.000 63.200 -0.317 0.000 0.800 298 S HN 0.810 nan 8.310 nan 0.000 0.505 299 N N 1.648 120.396 118.700 0.080 0.000 2.482 299 N HA 0.273 5.013 4.740 0.000 0.000 0.279 299 N C -0.637 174.986 175.510 0.188 0.000 1.182 299 N CA -0.519 52.640 53.050 0.182 0.000 0.969 299 N CB 0.620 39.237 38.487 0.216 0.000 1.201 299 N HN 0.021 nan 8.380 nan 0.000 0.523 300 R N -0.079 120.493 120.500 0.120 0.000 2.428 300 R HA 0.446 4.786 4.340 0.000 0.000 0.294 300 R C -2.106 174.127 176.300 -0.112 0.000 1.000 300 R CA -1.480 54.639 56.100 0.031 0.000 0.960 300 R CB 1.271 31.569 30.300 -0.003 0.000 1.076 300 R HN 0.545 nan 8.270 nan 0.000 0.475 301 P HA 0.241 nan 4.420 nan 0.000 0.282 301 P C -0.987 176.208 177.300 -0.176 0.000 1.259 301 P CA -0.395 62.156 63.100 -0.914 0.000 0.826 301 P CB 1.002 31.879 31.700 -1.372 0.000 1.064 302 W N 0.188 121.422 121.300 -0.109 0.000 3.083 302 W HA 0.629 5.290 4.660 0.000 0.000 0.333 302 W C -2.383 174.275 176.519 0.231 0.000 1.217 302 W CA -1.243 56.174 57.345 0.120 0.000 1.170 302 W CB 0.922 30.430 29.460 0.081 0.000 1.437 302 W HN 0.036 nan 8.180 nan 0.000 0.557 303 V N 1.915 122.147 119.914 0.529 0.000 2.777 303 V HA 0.510 4.630 4.120 0.000 0.000 0.306 303 V C -0.291 176.063 176.094 0.432 0.000 1.112 303 V CA -0.790 61.713 62.300 0.338 0.000 0.917 303 V CB 1.071 32.903 31.823 0.016 0.000 1.018 303 V HN 0.678 nan 8.190 nan 0.000 0.426 304 S N 3.445 119.427 115.700 0.470 0.000 2.542 304 S HA 1.008 5.478 4.470 0.000 0.000 0.293 304 S C -0.968 173.764 174.600 0.220 0.000 1.089 304 S CA -0.728 57.549 58.200 0.129 0.000 0.961 304 S CB 2.335 65.623 63.200 0.145 0.000 1.062 304 S HN 1.352 nan 8.310 nan 0.000 0.483 305 F N -0.843 119.107 119.950 -0.000 0.000 2.678 305 F HA 0.705 5.232 4.527 0.000 0.000 0.308 305 F C -0.796 174.934 175.800 -0.116 0.000 1.118 305 F CA -1.148 56.846 58.000 -0.010 0.000 0.959 305 F CB 0.511 39.522 39.000 0.019 0.000 1.305 305 F HN 0.643 nan 8.300 nan 0.000 0.443 309 N N 0.547 119.347 118.700 0.167 0.000 2.203 309 N HA 0.150 4.890 4.740 0.000 0.000 0.207 309 N C -0.151 175.426 175.510 0.112 0.000 1.130 309 N CA 0.310 53.436 53.050 0.126 0.000 0.861 309 N CB 1.029 39.559 38.487 0.071 0.000 1.005 309 N HN 0.053 nan 8.380 nan 0.000 0.507 310 L N 0.578 121.893 121.223 0.153 0.000 4.351 310 L HA -0.215 4.125 4.340 0.000 0.000 0.410 310 L C -0.373 176.576 176.870 0.131 0.000 1.150 310 L CA 0.723 55.613 54.840 0.084 0.000 0.961 310 L CB -2.067 39.987 42.059 -0.008 0.000 2.130 310 L HN 0.188 nan 8.230 nan 0.000 0.787 311 E N -0.139 120.134 120.200 0.122 0.000 2.259 311 E HA 0.525 4.875 4.350 0.000 0.000 0.281 311 E C -0.209 176.469 176.600 0.130 0.000 1.027 311 E CA -0.294 56.127 56.400 0.035 0.000 0.838 311 E CB 0.827 30.523 29.700 -0.007 0.000 1.066 311 E HN 0.356 nan 8.360 nan 0.000 0.401 312 Y N -0.201 120.129 120.300 0.050 0.000 2.665 312 Y HA 0.591 5.141 4.550 0.000 0.000 0.336 312 Y C -0.831 175.110 175.900 0.069 0.000 1.085 312 Y CA -1.250 56.910 58.100 0.101 0.000 1.096 312 Y CB 1.345 39.840 38.460 0.058 0.000 1.301 312 Y HN 0.297 nan 8.280 nan 0.000 0.493 313 Q N 1.736 121.746 119.800 0.351 0.000 2.345 313 Q HA 0.680 5.020 4.340 0.000 0.000 0.275 313 Q C -1.430 174.632 176.000 0.103 0.000 1.063 313 Q CA -1.007 54.933 55.803 0.228 0.000 0.819 313 Q CB 3.536 32.463 28.738 0.316 0.000 1.356 313 Q HN 0.803 nan 8.270 nan 0.000 0.418 314 I N -2.195 118.247 120.570 -0.214 0.000 2.785 314 I HA 1.011 5.182 4.170 0.000 0.000 0.302 314 I C -0.253 175.295 176.117 -0.949 0.000 1.069 314 I CA -0.708 60.189 61.300 -0.671 0.000 1.045 314 I CB 2.329 39.998 38.000 -0.553 0.000 1.236 314 I HN 0.666 nan 8.210 nan 0.000 0.429 315 G N 2.814 110.714 108.800 -1.501 0.000 2.561 315 G HA2 0.562 4.522 3.960 0.000 0.000 0.310 315 G HA3 0.562 4.522 3.960 0.000 0.000 0.310 315 G C -2.475 171.970 174.900 -0.759 0.000 1.292 315 G CA -0.617 43.972 45.100 -0.851 0.000 0.811 315 G HN 0.585 nan 8.290 nan 0.000 0.482 316 Y N -0.669 119.538 120.300 -0.156 0.000 2.512 316 Y HA 0.565 5.115 4.550 0.000 0.000 0.348 316 Y C 0.547 176.462 175.900 0.025 0.000 0.990 316 Y CA -0.699 57.374 58.100 -0.045 0.000 1.033 316 Y CB 2.189 40.557 38.460 -0.155 0.000 1.259 316 Y HN 0.391 nan 8.280 nan 0.000 0.461 317 I N 2.980 123.576 120.570 0.044 0.000 2.505 317 I HA -0.086 4.084 4.170 0.000 0.000 0.287 317 I C 0.466 176.531 176.117 -0.086 0.000 1.104 317 I CA 0.108 61.261 61.300 -0.245 0.000 1.387 317 I CB 0.417 38.274 38.000 -0.239 0.000 1.404 317 I HN 0.831 nan 8.210 nan 0.000 0.528 318 c N 3.237 121.768 118.600 -0.115 0.000 2.437 318 c HA -0.078 4.492 4.570 0.000 0.000 0.283 318 c C 1.841 175.879 174.090 -0.087 0.000 1.424 318 c CA -0.044 56.250 56.329 -0.058 0.000 1.782 318 c CB -1.202 41.285 42.510 -0.038 0.000 1.833 318 c HN 0.877 nan 8.230 nan 0.000 0.532 319 S N 1.083 116.710 115.700 -0.123 0.000 2.554 319 S HA 0.216 4.686 4.470 0.000 0.000 0.290 319 S C 1.324 175.719 174.600 -0.342 0.000 1.309 319 S CA 0.540 58.629 58.200 -0.186 0.000 1.047 319 S CB 0.556 63.651 63.200 -0.176 0.000 0.828 319 S HN 0.618 nan 8.310 nan 0.000 0.509 320 G N 2.673 111.229 108.800 -0.407 0.000 2.920 320 G HA2 0.164 4.124 3.960 0.000 0.000 0.208 320 G HA3 0.164 4.124 3.960 0.000 0.000 0.208 320 G C 0.105 174.446 174.900 -0.931 0.000 1.159 320 G CA -0.045 44.618 45.100 -0.728 0.000 0.784 320 G HN 0.651 nan 8.290 nan 0.000 0.535 321 V N 2.499 122.076 119.914 -0.562 0.000 2.174 321 V HA 0.288 4.408 4.120 0.000 0.000 0.259 321 V C -0.185 175.715 176.094 -0.325 0.000 1.261 321 V CA -1.142 60.941 62.300 -0.361 0.000 1.137 321 V CB -1.042 30.663 31.823 -0.196 0.000 1.290 321 V HN 0.221 nan 8.190 nan 0.000 0.486 322 F N 1.595 121.510 119.950 -0.059 0.000 2.623 322 F HA 0.181 4.708 4.527 0.000 0.000 0.383 322 F C 1.658 177.407 175.800 -0.086 0.000 1.077 322 F CA 0.673 58.634 58.000 -0.065 0.000 1.268 322 F CB 0.531 39.500 39.000 -0.052 0.000 1.053 322 F HN 0.435 nan 8.300 nan 0.000 0.571 323 G N 1.236 110.087 108.800 0.086 0.000 2.796 323 G HA2 -0.060 3.901 3.960 0.000 0.000 0.210 323 G HA3 -0.060 3.901 3.960 0.000 0.000 0.210 323 G C 0.151 175.043 174.900 -0.013 0.000 1.146 323 G CA -0.048 45.038 45.100 -0.023 0.000 0.779 323 G HN 0.540 nan 8.290 nan 0.000 0.535 324 D N 0.330 120.747 120.400 0.029 0.000 2.377 324 D HA 0.216 4.856 4.640 0.000 0.000 0.245 324 D C -0.439 175.873 176.300 0.018 0.000 1.196 324 D CA -0.351 53.655 54.000 0.009 0.000 0.962 324 D CB 0.672 41.478 40.800 0.010 0.000 1.127 324 D HN 0.103 nan 8.370 nan 0.000 0.471 325 N N 0.939 119.649 118.700 0.015 0.000 2.478 325 N HA 0.215 4.955 4.740 0.000 0.000 0.291 325 N C -3.012 172.529 175.510 0.051 0.000 1.090 325 N CA -1.281 51.798 53.050 0.049 0.000 0.911 325 N CB 2.488 41.024 38.487 0.083 0.000 1.546 325 N HN 0.132 nan 8.380 nan 0.000 0.500 326 P HA 0.213 nan 4.420 nan 0.000 0.272 326 P C -0.781 176.537 177.300 0.030 0.000 1.254 326 P CA 0.151 63.304 63.100 0.088 0.000 0.795 326 P CB 1.116 32.886 31.700 0.115 0.000 1.022 327 R N -2.520 117.981 120.500 0.002 0.000 2.780 327 R HA 0.567 4.907 4.340 0.000 0.000 0.280 327 R C -3.163 173.090 176.300 -0.078 0.000 1.016 327 R CA -1.672 54.387 56.100 -0.068 0.000 0.854 327 R CB 0.277 30.570 30.300 -0.013 0.000 1.293 327 R HN 0.185 nan 8.270 nan 0.000 0.483 328 P HA 0.217 nan 4.420 nan 0.000 0.285 328 P C -0.953 176.379 177.300 0.054 0.000 1.280 328 P CA -0.658 62.374 63.100 -0.114 0.000 0.862 328 P CB 0.762 32.310 31.700 -0.253 0.000 1.153 329 N N 0.741 119.488 118.700 0.077 0.000 2.305 329 N HA -0.005 4.735 4.740 0.000 0.000 0.232 329 N C 0.146 175.810 175.510 0.257 0.000 1.274 329 N CA 0.545 53.673 53.050 0.129 0.000 0.870 329 N CB -0.103 38.431 38.487 0.080 0.000 1.105 329 N HN 0.400 nan 8.380 nan 0.000 0.436 330 D N -0.283 120.239 120.400 0.203 0.000 2.423 330 D HA 0.310 4.951 4.640 0.000 0.000 0.238 330 D C 0.907 177.283 176.300 0.128 0.000 1.142 330 D CA 0.556 54.640 54.000 0.140 0.000 0.884 330 D CB 0.958 41.762 40.800 0.007 0.000 1.199 330 D HN 0.625 nan 8.370 nan 0.000 0.438 331 G N 0.414 109.251 108.800 0.061 0.000 2.795 331 G HA2 0.171 4.131 3.960 0.000 0.000 0.127 331 G HA3 0.171 4.131 3.960 0.000 0.000 0.127 331 G C -0.995 173.892 174.900 -0.021 0.000 1.203 331 G CA -0.403 44.738 45.100 0.069 0.000 1.145 331 G HN 0.363 nan 8.290 nan 0.000 0.580 332 T N 1.221 115.819 114.554 0.072 0.000 2.743 332 T HA 0.578 4.928 4.350 0.000 0.000 0.293 332 T C 0.726 175.490 174.700 0.107 0.000 0.945 332 T CA 0.460 62.574 62.100 0.024 0.000 1.030 332 T CB 0.875 69.755 68.868 0.020 0.000 0.912 332 T HN 0.809 nan 8.240 nan 0.000 0.483 340 P HA 0.301 nan 4.420 nan 0.000 0.266 340 P C -0.017 176.884 177.300 -0.664 0.000 1.215 340 P CA -0.153 62.236 63.100 -1.184 0.000 0.763 340 P CB 1.060 32.053 31.700 -1.177 0.000 0.806 341 V N 4.662 124.301 119.914 -0.459 0.000 2.356 341 V HA 0.048 4.168 4.120 0.000 0.000 0.258 341 V C 1.126 177.010 176.094 -0.349 0.000 1.065 341 V CA 0.009 62.102 62.300 -0.345 0.000 0.935 341 V CB -0.301 31.344 31.823 -0.298 0.000 1.061 341 V HN 0.654 nan 8.190 nan 0.000 0.484 345 G N 0.115 108.870 108.800 -0.076 0.000 3.268 345 G HA2 0.285 4.245 3.960 0.000 0.000 0.220 345 G HA3 0.285 4.245 3.960 0.000 0.000 0.220 345 G C 0.858 175.773 174.900 0.026 0.000 0.942 345 G CA 0.180 45.258 45.100 -0.037 0.000 0.918 345 G HN 1.258 nan 8.290 nan 0.000 0.658 346 A N -0.742 122.108 122.820 0.050 0.000 2.125 346 A HA 0.444 4.764 4.320 0.000 0.000 0.219 346 A C 0.958 178.656 177.584 0.190 0.000 1.156 346 A CA 1.805 53.901 52.037 0.098 0.000 0.671 346 A CB -0.110 18.937 19.000 0.078 0.000 0.794 346 A HN 1.097 nan 8.150 nan 0.000 0.459 347 Y N -2.122 118.194 120.300 0.027 0.000 3.257 347 Y HA 0.584 5.134 4.550 0.000 0.000 0.292 347 Y C 0.527 176.463 175.900 0.060 0.000 1.790 347 Y CA -0.718 57.411 58.100 0.049 0.000 1.007 347 Y CB 0.570 39.061 38.460 0.052 0.000 1.436 347 Y HN 0.354 nan 8.280 nan 0.000 0.592 348 G N -0.133 108.375 108.800 -0.487 0.000 2.323 348 G HA2 0.456 4.417 3.960 0.000 0.000 0.291 348 G HA3 0.456 4.417 3.960 0.000 0.000 0.291 348 G C -2.426 172.207 174.900 -0.444 0.000 1.278 348 G CA -0.004 44.904 45.100 -0.321 0.000 0.860 348 G HN 1.114 nan 8.290 nan 0.000 0.504 349 V N -0.154 119.629 119.914 -0.217 0.000 2.969 349 V HA 0.694 4.814 4.120 0.000 0.000 0.304 349 V C -0.264 175.672 176.094 -0.262 0.000 1.192 349 V CA -0.747 61.448 62.300 -0.175 0.000 0.962 349 V CB 1.839 33.665 31.823 0.006 0.000 1.045 349 V HN 1.105 nan 8.190 nan 0.000 0.428 350 K N 3.651 123.669 120.400 -0.637 0.000 2.436 350 K HA 0.571 4.891 4.320 0.000 0.000 0.275 350 K C 0.051 176.522 176.600 -0.215 0.000 0.999 350 K CA 0.967 56.938 56.287 -0.527 0.000 0.980 350 K CB 0.712 32.643 32.500 -0.947 0.000 0.919 350 K HN 1.075 nan 8.250 nan 0.000 0.484 351 G N 2.265 111.026 108.800 -0.065 0.000 2.749 351 G HA2 0.636 4.596 3.960 0.000 0.000 0.300 351 G HA3 0.636 4.596 3.960 0.000 0.000 0.300 351 G C -1.596 173.379 174.900 0.125 0.000 1.352 351 G CA -0.840 44.286 45.100 0.045 0.000 0.789 351 G HN 0.642 nan 8.290 nan 0.000 0.509 352 F N -2.083 117.811 119.950 -0.093 0.000 2.869 352 F HA 0.918 5.445 4.527 0.000 0.000 0.325 352 F C -0.474 175.261 175.800 -0.109 0.000 1.184 352 F CA -1.664 56.262 58.000 -0.123 0.000 0.951 352 F CB 1.614 40.482 39.000 -0.220 0.000 1.421 352 F HN 0.668 nan 8.300 nan 0.000 0.501 353 S N -0.288 115.269 115.700 -0.238 0.000 2.608 353 S HA 0.557 5.027 4.470 0.000 0.000 0.285 353 S C -2.065 172.510 174.600 -0.042 0.000 1.108 353 S CA -0.683 57.422 58.200 -0.160 0.000 0.858 353 S CB 0.894 64.103 63.200 0.015 0.000 1.077 353 S HN 0.578 nan 8.310 nan 0.000 0.450 354 F N 2.412 122.568 119.950 0.345 0.000 2.426 354 F HA 0.518 5.045 4.527 0.000 0.000 0.348 354 F C 0.310 176.296 175.800 0.310 0.000 1.124 354 F CA -0.640 57.510 58.000 0.250 0.000 1.008 354 F CB 1.474 40.639 39.000 0.275 0.000 1.139 354 F HN 0.367 nan 8.300 nan 0.000 0.452 355 K N 3.823 124.359 120.400 0.226 0.000 2.201 355 K HA 0.401 4.721 4.320 0.000 0.000 0.278 355 K C -1.921 174.595 176.600 -0.140 0.000 1.027 355 K CA -0.367 55.870 56.287 -0.083 0.000 0.909 355 K CB 0.630 32.620 32.500 -0.850 0.000 1.062 355 K HN 0.660 nan 8.250 nan 0.000 0.465 356 Y N 3.568 123.928 120.300 0.100 0.000 2.402 356 Y HA 0.271 4.821 4.550 0.000 0.000 0.325 356 Y C 0.809 176.748 175.900 0.064 0.000 1.009 356 Y CA 0.291 58.469 58.100 0.130 0.000 1.278 356 Y CB 1.756 40.385 38.460 0.282 0.000 1.105 356 Y HN 1.068 nan 8.280 nan 0.000 0.476 357 G N 2.677 111.506 108.800 0.048 0.000 2.583 357 G HA2 -0.388 3.572 3.960 0.000 0.000 0.292 357 G HA3 -0.388 3.572 3.960 0.000 0.000 0.292 357 G C 0.863 175.712 174.900 -0.085 0.000 1.203 357 G CA 0.585 45.684 45.100 -0.002 0.000 0.987 357 G HN 0.586 nan 8.290 nan 0.000 0.554 358 N N 2.590 121.284 118.700 -0.010 0.000 2.336 358 N HA 0.208 4.948 4.740 0.000 0.000 0.189 358 N C 0.990 176.516 175.510 0.027 0.000 1.113 358 N CA 1.005 54.061 53.050 0.010 0.000 0.858 358 N CB 0.384 38.892 38.487 0.034 0.000 0.970 358 N HN 0.810 nan 8.380 nan 0.000 0.471 359 G N 0.226 109.032 108.800 0.010 0.000 2.491 359 G HA2 0.571 4.531 3.960 0.000 0.000 0.327 359 G HA3 0.571 4.531 3.960 0.000 0.000 0.327 359 G C -0.452 174.491 174.900 0.073 0.000 1.189 359 G CA -0.354 44.645 45.100 -0.168 0.000 0.956 359 G HN -0.020 nan 8.290 nan 0.000 0.491 360 V N -3.707 116.179 119.914 -0.048 0.000 3.048 360 V HA 0.663 4.783 4.120 0.000 0.000 0.303 360 V C -1.752 174.558 176.094 0.360 0.000 1.214 360 V CA -1.544 60.950 62.300 0.325 0.000 0.984 360 V CB 1.620 33.632 31.823 0.315 0.000 1.054 360 V HN 0.748 nan 8.190 nan 0.000 0.430 361 W N 3.072 124.728 121.300 0.594 0.000 2.349 361 W HA 0.805 5.465 4.660 0.000 0.000 0.309 361 W C -0.261 176.352 176.519 0.157 0.000 1.083 361 W CA -0.390 57.265 57.345 0.517 0.000 1.224 361 W CB 1.632 31.512 29.460 0.699 0.000 1.256 361 W HN 0.532 nan 8.180 nan 0.000 0.461 362 I N 4.152 124.819 120.570 0.162 0.000 2.354 362 I HA 0.485 4.655 4.170 0.000 0.000 0.292 362 I C 0.752 176.652 176.117 -0.362 0.000 0.989 362 I CA -0.713 60.496 61.300 -0.153 0.000 1.188 362 I CB 1.240 39.130 38.000 -0.183 0.000 1.342 362 I HN 0.454 nan 8.210 nan 0.000 0.457 363 G N 5.972 114.336 108.800 -0.727 0.000 2.372 363 G HA2 0.779 4.739 3.960 0.000 0.000 0.323 363 G HA3 0.779 4.739 3.960 0.000 0.000 0.323 363 G C -0.744 173.692 174.900 -0.773 0.000 1.152 363 G CA -0.502 44.062 45.100 -0.892 0.000 0.906 363 G HN 0.782 nan 8.290 nan 0.000 0.460 364 R N -0.235 119.634 120.500 -1.053 0.000 2.733 364 R HA 0.680 5.020 4.340 0.000 0.000 0.272 364 R C -0.188 175.728 176.300 -0.640 0.000 1.029 364 R CA -0.812 54.919 56.100 -0.615 0.000 0.888 364 R CB 0.406 30.500 30.300 -0.342 0.000 1.251 364 R HN 0.560 nan 8.270 nan 0.000 0.464 365 T N -1.139 113.334 114.554 -0.136 0.000 2.788 365 T HA 0.259 4.609 4.350 0.000 0.000 0.287 365 T C 0.662 175.342 174.700 -0.034 0.000 1.007 365 T CA -0.627 61.504 62.100 0.051 0.000 1.005 365 T CB 1.149 70.112 68.868 0.159 0.000 1.012 365 T HN 0.676 nan 8.240 nan 0.000 0.530 366 K N -0.076 120.341 120.400 0.029 0.000 2.242 366 K HA 0.143 4.463 4.320 0.000 0.000 0.200 366 K C 1.411 178.025 176.600 0.023 0.000 1.050 366 K CA 0.124 56.414 56.287 0.004 0.000 0.981 366 K CB 0.159 32.671 32.500 0.019 0.000 0.795 366 K HN 0.584 nan 8.250 nan 0.000 0.477 367 S N 0.064 115.793 115.700 0.049 0.000 2.592 367 S HA 0.055 4.526 4.470 0.000 0.000 0.271 367 S C 0.782 175.420 174.600 0.062 0.000 1.326 367 S CA -0.363 57.869 58.200 0.054 0.000 1.024 367 S CB 1.213 64.455 63.200 0.070 0.000 0.921 367 S HN 0.109 nan 8.310 nan 0.000 0.527 368 T N 3.706 118.294 114.554 0.058 0.000 3.060 368 T HA 0.158 4.508 4.350 0.000 0.000 0.249 368 T C 1.065 175.806 174.700 0.067 0.000 1.079 368 T CA 0.014 62.148 62.100 0.057 0.000 1.013 368 T CB -0.137 68.759 68.868 0.047 0.000 0.975 368 T HN 0.608 nan 8.240 nan 0.000 0.518 369 N N 1.204 119.954 118.700 0.084 0.000 2.646 369 N HA 0.093 4.833 4.740 0.000 0.000 0.214 369 N C 0.979 176.580 175.510 0.150 0.000 1.042 369 N CA 0.288 53.400 53.050 0.103 0.000 0.925 369 N CB 0.164 38.703 38.487 0.087 0.000 1.383 369 N HN 0.398 nan 8.380 nan 0.000 0.439 370 S N 0.287 116.089 115.700 0.171 0.000 2.747 370 S HA 0.499 4.969 4.470 0.000 0.000 0.300 370 S C 0.030 174.790 174.600 0.267 0.000 1.121 370 S CA -0.813 57.534 58.200 0.246 0.000 0.995 370 S CB 1.832 65.227 63.200 0.324 0.000 1.113 370 S HN 0.014 nan 8.310 nan 0.000 0.547 371 R N 1.256 121.965 120.500 0.349 0.000 3.710 371 R HA 0.367 4.707 4.340 0.000 0.000 0.201 371 R C -0.670 175.886 176.300 0.428 0.000 1.641 371 R CA 0.011 56.328 56.100 0.361 0.000 1.390 371 R CB -0.219 30.289 30.300 0.347 0.000 1.341 371 R HN 0.445 nan 8.270 nan 0.000 0.728 372 S N 0.679 116.544 115.700 0.276 0.000 2.502 372 S HA 0.691 5.161 4.470 0.000 0.000 0.304 372 S C 0.145 174.829 174.600 0.140 0.000 1.097 372 S CA -0.316 57.970 58.200 0.143 0.000 1.045 372 S CB 2.047 65.225 63.200 -0.035 0.000 1.019 372 S HN 0.808 nan 8.310 nan 0.000 0.481 373 G N 1.733 110.621 108.800 0.148 0.000 2.888 373 G HA2 -0.027 3.933 3.960 0.000 0.000 0.441 373 G HA3 -0.027 3.933 3.960 0.000 0.000 0.441 373 G C -1.128 173.967 174.900 0.325 0.000 1.461 373 G CA -0.324 44.884 45.100 0.179 0.000 0.897 373 G HN 0.827 nan 8.290 nan 0.000 0.547 374 F N 0.431 120.442 119.950 0.100 0.000 2.703 374 F HA 0.620 5.147 4.527 0.000 0.000 0.308 374 F C -0.576 175.261 175.800 0.063 0.000 1.126 374 F CA 0.075 58.132 58.000 0.094 0.000 0.959 374 F CB 1.810 40.908 39.000 0.164 0.000 1.297 374 F HN 1.100 nan 8.300 nan 0.000 0.441 375 E N 4.186 124.096 120.200 -0.483 0.000 2.407 375 E HA 0.527 4.877 4.350 0.000 0.000 0.279 375 E C -1.966 174.392 176.600 -0.403 0.000 1.012 375 E CA -1.211 55.038 56.400 -0.252 0.000 0.800 375 E CB 2.267 31.866 29.700 -0.168 0.000 1.276 375 E HN 0.341 nan 8.360 nan 0.000 0.452 376 M N 2.148 121.661 119.600 -0.144 0.000 2.294 376 M HA 0.523 5.003 4.480 0.000 0.000 0.335 376 M C -0.863 175.539 176.300 0.169 0.000 1.079 376 M CA -0.658 54.620 55.300 -0.037 0.000 0.982 376 M CB 0.830 33.435 32.600 0.008 0.000 1.651 376 M HN 0.607 nan 8.290 nan 0.000 0.437 377 I N 2.217 122.842 120.570 0.092 0.000 2.498 377 I HA 0.362 4.532 4.170 0.000 0.000 0.290 377 I C -1.034 174.949 176.117 -0.224 0.000 1.032 377 I CA -0.595 60.610 61.300 -0.159 0.000 1.073 377 I CB 2.410 40.105 38.000 -0.509 0.000 1.251 377 I HN 0.719 nan 8.210 nan 0.000 0.426 378 W N 7.463 128.337 121.300 -0.710 0.000 2.283 378 W HA 0.315 4.975 4.660 0.000 0.000 0.317 378 W C -1.151 175.126 176.519 -0.403 0.000 1.042 378 W CA -0.339 56.421 57.345 -0.976 0.000 1.348 378 W CB 1.225 29.831 29.460 -1.424 0.000 1.216 378 W HN 0.482 nan 8.180 nan 0.000 0.404 379 D N 9.685 129.607 120.400 -0.797 0.000 2.477 379 D HA 0.264 4.904 4.640 0.000 0.000 0.239 379 D C -2.165 173.525 176.300 -1.016 0.000 1.102 379 D CA -2.201 51.411 54.000 -0.647 0.000 0.901 379 D CB 1.514 42.123 40.800 -0.319 0.000 1.026 379 D HN 0.106 nan 8.370 nan 0.000 0.515 380 P HA 0.030 nan 4.420 nan 0.000 0.270 380 P C -0.011 177.015 177.300 -0.458 0.000 1.223 380 P CA -0.121 62.385 63.100 -0.989 0.000 0.785 380 P CB 0.513 31.882 31.700 -0.551 0.000 0.923 381 N N -0.376 118.166 118.700 -0.264 0.000 2.686 381 N HA -0.178 4.563 4.740 0.000 0.000 0.249 381 N C 1.092 176.535 175.510 -0.110 0.000 1.082 381 N CA 1.381 54.359 53.050 -0.121 0.000 0.725 381 N CB -1.869 36.562 38.487 -0.093 0.000 1.009 381 N HN 0.766 nan 8.380 nan 0.000 0.545 382 G N -1.614 107.102 108.800 -0.140 0.000 3.020 382 G HA2 -0.074 3.886 3.960 0.000 0.000 0.217 382 G HA3 -0.074 3.886 3.960 0.000 0.000 0.217 382 G C 0.960 175.863 174.900 0.006 0.000 1.144 382 G CA 0.085 45.123 45.100 -0.104 0.000 0.760 382 G HN 0.498 nan 8.290 nan 0.000 0.548 383 W N 2.560 123.787 121.300 -0.121 0.000 2.658 383 W HA -0.002 4.659 4.660 0.000 0.000 0.263 383 W C 1.313 177.813 176.519 -0.032 0.000 1.274 383 W CA 1.755 59.049 57.345 -0.085 0.000 1.343 383 W CB 0.212 29.602 29.460 -0.116 0.000 1.106 383 W HN 0.242 nan 8.180 nan 0.000 0.615 384 T N -2.812 111.840 114.554 0.164 0.000 2.986 384 T HA 0.159 4.509 4.350 0.000 0.000 0.264 384 T C 0.153 174.879 174.700 0.043 0.000 0.964 384 T CA -0.125 62.045 62.100 0.117 0.000 0.895 384 T CB 0.530 69.504 68.868 0.177 0.000 1.163 384 T HN -0.250 nan 8.240 nan 0.000 0.517 385 E N 1.992 122.196 120.200 0.008 0.000 2.222 385 E HA 0.459 4.809 4.350 0.000 0.000 0.272 385 E C -0.823 175.745 176.600 -0.054 0.000 0.982 385 E CA -0.478 55.907 56.400 -0.024 0.000 0.842 385 E CB 1.681 31.357 29.700 -0.040 0.000 1.144 385 E HN 0.039 nan 8.360 nan 0.000 0.397 386 T N 2.532 117.054 114.554 -0.055 0.000 3.355 386 T HA 0.341 4.691 4.350 0.000 0.000 0.376 386 T C -0.853 173.794 174.700 -0.089 0.000 1.683 386 T CA -0.663 61.393 62.100 -0.073 0.000 1.269 386 T CB -0.485 68.355 68.868 -0.048 0.000 1.158 386 T HN 0.408 nan 8.240 nan 0.000 0.703 387 D N -0.861 119.467 120.400 -0.120 0.000 2.736 387 D HA 0.308 4.948 4.640 0.000 0.000 0.223 387 D C 0.518 176.726 176.300 -0.152 0.000 1.231 387 D CA -0.946 52.981 54.000 -0.122 0.000 0.818 387 D CB 0.837 41.575 40.800 -0.103 0.000 1.587 387 D HN 0.045 nan 8.370 nan 0.000 0.463 388 S N -0.200 115.411 115.700 -0.148 0.000 2.710 388 S HA 0.197 4.667 4.470 0.000 0.000 0.224 388 S C 0.413 174.954 174.600 -0.098 0.000 0.948 388 S CA -0.389 57.732 58.200 -0.132 0.000 0.949 388 S CB -0.866 62.257 63.200 -0.127 0.000 0.778 388 S HN 0.638 nan 8.310 nan 0.000 0.498 389 S N 1.530 117.142 115.700 -0.147 0.000 2.554 389 S HA 0.765 5.235 4.470 0.000 0.000 0.278 389 S C -0.457 174.041 174.600 -0.171 0.000 1.242 389 S CA -0.871 57.175 58.200 -0.255 0.000 1.051 389 S CB 0.323 63.391 63.200 -0.219 0.000 0.986 389 S HN 0.581 nan 8.310 nan 0.000 0.502 390 F N -0.574 119.279 119.950 -0.162 0.000 2.662 390 F HA 0.753 5.280 4.527 0.000 0.000 0.312 390 F C 0.567 176.278 175.800 -0.148 0.000 1.113 390 F CA -1.169 56.706 58.000 -0.209 0.000 0.951 390 F CB 0.738 39.614 39.000 -0.208 0.000 1.344 390 F HN 0.419 nan 8.300 nan 0.000 0.462 391 S N 0.177 115.973 115.700 0.160 0.000 2.324 391 S HA 0.259 4.729 4.470 0.000 0.000 0.210 391 S C 0.540 175.325 174.600 0.309 0.000 1.027 391 S CA 0.828 59.128 58.200 0.167 0.000 0.945 391 S CB 0.032 63.340 63.200 0.181 0.000 0.908 391 S HN 0.423 nan 8.310 nan 0.000 0.496 395 Q N 3.878 123.821 119.800 0.239 0.000 2.327 395 Q HA 0.240 4.580 4.340 0.000 0.000 0.270 395 Q C -1.129 174.994 176.000 0.204 0.000 1.022 395 Q CA -0.752 55.212 55.803 0.268 0.000 0.773 395 Q CB 1.290 30.256 28.738 0.380 0.000 1.251 395 Q HN 0.492 nan 8.270 nan 0.000 0.457 396 D N 3.875 124.400 120.400 0.208 0.000 2.382 396 D HA 0.099 4.739 4.640 0.000 0.000 0.245 396 D C 0.349 176.830 176.300 0.302 0.000 1.120 396 D CA 0.180 54.297 54.000 0.196 0.000 0.890 396 D CB 1.488 42.389 40.800 0.168 0.000 1.201 396 D HN 0.532 nan 8.370 nan 0.000 0.433 397 I N 0.812 121.575 120.570 0.322 0.000 4.228 397 I HA 0.010 4.180 4.170 0.000 0.000 0.298 397 I C -0.035 176.396 176.117 0.523 0.000 1.206 397 I CA 0.505 62.103 61.300 0.497 0.000 1.322 397 I CB 0.815 39.056 38.000 0.401 0.000 1.411 397 I HN 0.129 nan 8.210 nan 0.000 0.454 398 V N 1.339 121.481 119.914 0.380 0.000 2.623 398 V HA 0.728 4.848 4.120 0.000 0.000 0.304 398 V C -0.119 176.068 176.094 0.154 0.000 1.054 398 V CA -1.319 61.146 62.300 0.275 0.000 0.882 398 V CB 1.395 33.418 31.823 0.334 0.000 1.002 398 V HN 0.175 nan 8.190 nan 0.000 0.424 399 A N 4.453 127.302 122.820 0.049 0.000 2.466 399 A HA 0.409 4.729 4.320 0.000 0.000 0.238 399 A C 1.225 178.807 177.584 -0.003 0.000 1.074 399 A CA 0.030 52.068 52.037 0.002 0.000 0.774 399 A CB 0.007 18.971 19.000 -0.060 0.000 1.015 399 A HN 0.883 nan 8.150 nan 0.000 0.498 400 I N 0.963 121.523 120.570 -0.017 0.000 2.567 400 I HA -0.210 3.960 4.170 0.000 0.000 0.257 400 I C 2.172 178.219 176.117 -0.118 0.000 1.184 400 I CA 1.745 63.020 61.300 -0.041 0.000 1.451 400 I CB -0.967 37.014 38.000 -0.031 0.000 1.089 400 I HN 0.801 nan 8.210 nan 0.000 0.441 401 T N -3.074 111.405 114.554 -0.125 0.000 3.118 401 T HA 0.074 4.424 4.350 0.000 0.000 0.260 401 T C 0.552 175.082 174.700 -0.283 0.000 1.139 401 T CA 0.200 62.188 62.100 -0.188 0.000 1.085 401 T CB -0.237 68.555 68.868 -0.127 0.000 0.934 401 T HN 0.218 nan 8.240 nan 0.000 0.518 402 D N 0.028 120.290 120.400 -0.230 0.000 2.457 402 D HA 0.291 4.931 4.640 0.000 0.000 0.240 402 D C -0.846 175.358 176.300 -0.159 0.000 1.041 402 D CA -0.696 53.167 54.000 -0.227 0.000 0.861 402 D CB 1.482 42.251 40.800 -0.051 0.000 1.394 402 D HN 0.350 nan 8.370 nan 0.000 0.473 403 W N 1.316 122.670 121.300 0.089 0.000 2.181 403 W HA 0.177 4.837 4.660 0.000 0.000 0.335 403 W C 1.403 178.005 176.519 0.138 0.000 1.310 403 W CA -0.184 57.224 57.345 0.105 0.000 1.226 403 W CB 0.659 30.167 29.460 0.081 0.000 1.155 403 W HN 0.308 nan 8.180 nan 0.000 0.565 404 S N 1.389 117.357 115.700 0.447 0.000 4.163 404 S HA 0.972 5.442 4.470 0.000 0.000 0.246 404 S C 0.206 175.008 174.600 0.336 0.000 1.069 404 S CA -0.134 58.274 58.200 0.347 0.000 1.544 404 S CB 1.389 64.802 63.200 0.354 0.000 1.166 404 S HN 1.023 nan 8.310 nan 0.000 0.747 405 G N -0.388 108.615 108.800 0.337 0.000 2.534 405 G HA2 0.279 4.239 3.960 0.000 0.000 0.142 405 G HA3 0.279 4.239 3.960 0.000 0.000 0.142 405 G C -1.610 173.567 174.900 0.462 0.000 1.178 405 G CA -0.633 44.690 45.100 0.372 0.000 1.037 405 G HN 0.584 nan 8.290 nan 0.000 0.474 406 Y N 1.627 122.093 120.300 0.277 0.000 2.511 406 Y HA 0.472 5.022 4.550 0.000 0.000 0.347 406 Y C 1.234 177.291 175.900 0.263 0.000 1.257 406 Y CA 0.018 58.314 58.100 0.327 0.000 1.469 406 Y CB 0.991 39.738 38.460 0.480 0.000 1.353 406 Y HN 0.934 nan 8.280 nan 0.000 0.617 407 S N -0.000 115.749 115.700 0.082 0.000 2.543 407 S HA 0.843 5.313 4.470 0.000 0.000 0.273 407 S C -0.704 173.409 174.600 -0.812 0.000 1.152 407 S CA -0.358 57.569 58.200 -0.455 0.000 0.910 407 S CB 1.623 64.832 63.200 0.015 0.000 1.105 407 S HN 1.041 nan 8.310 nan 0.000 0.465 408 G N 0.823 108.475 108.800 -1.913 0.000 2.694 408 G HA2 0.714 4.674 3.960 0.000 0.000 0.290 408 G HA3 0.714 4.674 3.960 0.000 0.000 0.290 408 G C -0.757 173.513 174.900 -1.050 0.000 1.386 408 G CA -0.436 44.013 45.100 -1.087 0.000 0.872 408 G HN 1.486 nan 8.290 nan 0.000 0.475 409 S N -0.896 114.565 115.700 -0.398 0.000 2.578 409 S HA 0.866 5.336 4.470 0.000 0.000 0.283 409 S C -0.579 174.210 174.600 0.315 0.000 1.195 409 S CA -0.612 57.471 58.200 -0.196 0.000 1.050 409 S CB 1.094 64.171 63.200 -0.204 0.000 1.012 409 S HN 1.530 nan 8.310 nan 0.000 0.511 410 F N -0.091 120.023 119.950 0.274 0.000 2.662 410 F HA 0.865 5.392 4.527 0.000 0.000 0.312 410 F C -1.088 174.879 175.800 0.278 0.000 1.113 410 F CA -1.162 57.038 58.000 0.334 0.000 0.951 410 F CB 0.530 39.783 39.000 0.422 0.000 1.344 410 F HN 0.471 nan 8.300 nan 0.000 0.462 411 V N 0.835 120.979 119.914 0.384 0.000 6.094 411 V HA 0.580 4.700 4.120 0.000 0.000 0.284 411 V C 0.370 176.585 176.094 0.203 0.000 1.600 411 V CA 0.004 62.416 62.300 0.186 0.000 0.675 411 V CB 0.976 32.941 31.823 0.237 0.000 1.453 411 V HN 1.367 nan 8.190 nan 0.000 0.402 412 L N -1.222 120.047 121.223 0.076 0.000 2.198 412 L HA -0.234 4.106 4.340 0.000 0.000 0.476 412 L C 1.358 178.255 176.870 0.045 0.000 0.710 412 L CA 2.827 57.705 54.840 0.063 0.000 3.209 412 L CB -1.922 40.177 42.059 0.066 0.000 0.666 412 L HN 0.671 nan 8.230 nan 0.000 0.766 413 T N -0.501 114.076 114.554 0.039 0.000 2.937 413 T HA 0.425 4.775 4.350 0.000 0.000 0.260 413 T C 1.498 176.208 174.700 0.018 0.000 1.051 413 T CA 1.924 64.039 62.100 0.025 0.000 1.141 413 T CB -0.066 68.809 68.868 0.012 0.000 0.879 413 T HN 1.437 nan 8.240 nan 0.000 0.459 414 G N 0.425 109.237 108.800 0.019 0.000 2.232 414 G HA2 -0.181 3.779 3.960 0.000 0.000 0.226 414 G HA3 -0.181 3.779 3.960 0.000 0.000 0.226 414 G C 0.050 174.954 174.900 0.007 0.000 0.996 414 G CA -0.174 44.934 45.100 0.014 0.000 0.626 414 G HN 0.346 nan 8.290 nan 0.000 0.509 415 L N 1.781 123.006 121.223 0.002 0.000 2.456 415 L HA 0.447 4.787 4.340 0.000 0.000 0.246 415 L C 1.329 178.199 176.870 -0.001 0.000 1.238 415 L CA 0.945 55.781 54.840 -0.006 0.000 0.826 415 L CB 0.471 42.520 42.059 -0.017 0.000 1.150 415 L HN 0.387 nan 8.230 nan 0.000 0.514 416 D N -1.605 118.792 120.400 -0.005 0.000 2.538 416 D HA 0.169 4.809 4.640 0.000 0.000 0.231 416 D C -0.368 175.932 176.300 0.000 0.000 1.229 416 D CA -0.274 53.726 54.000 0.000 0.000 0.828 416 D CB -0.285 40.514 40.800 -0.001 0.000 1.035 416 D HN 0.427 nan 8.370 nan 0.000 0.495 417 c N -1.405 117.193 118.600 -0.003 0.000 3.173 417 c HA 0.688 5.258 4.570 0.000 0.000 0.310 417 c C -0.163 173.924 174.090 -0.004 0.000 1.306 417 c CA -1.316 55.011 56.329 -0.003 0.000 1.426 417 c CB 0.559 43.063 42.510 -0.010 0.000 1.800 417 c HN 0.156 nan 8.230 nan 0.000 0.470 418 I N 2.556 123.127 120.570 0.002 0.000 2.379 418 I HA 0.297 4.467 4.170 0.000 0.000 0.290 418 I C 0.819 176.916 176.117 -0.033 0.000 1.063 418 I CA 0.187 61.492 61.300 0.008 0.000 1.351 418 I CB 0.419 38.445 38.000 0.043 0.000 1.410 418 I HN 0.742 nan 8.210 nan 0.000 0.505 419 R N 9.896 130.363 120.500 -0.055 0.000 2.298 419 R HA 0.373 4.713 4.340 0.000 0.000 0.310 419 R C -2.541 173.646 176.300 -0.188 0.000 1.068 419 R CA -1.313 54.711 56.100 -0.127 0.000 0.957 419 R CB 0.964 31.187 30.300 -0.129 0.000 1.003 419 R HN 0.282 nan 8.270 nan 0.000 0.454 420 P HA 0.237 nan 4.420 nan 0.000 0.290 420 P C -0.923 176.153 177.300 -0.373 0.000 1.276 420 P CA -0.453 62.339 63.100 -0.514 0.000 0.808 420 P CB 1.323 32.360 31.700 -1.103 0.000 0.966 421 c N 3.228 121.585 118.600 -0.405 0.000 3.236 421 c HA 0.834 5.404 4.570 0.000 0.000 0.312 421 c C -0.468 173.353 174.090 -0.447 0.000 1.374 421 c CA -0.384 55.632 56.329 -0.523 0.000 1.455 421 c CB 1.396 43.102 42.510 -1.341 0.000 1.834 421 c HN 0.730 nan 8.230 nan 0.000 0.460 422 F N -0.339 119.357 119.950 -0.423 0.000 2.668 422 F HA 0.875 5.402 4.527 0.000 0.000 0.309 422 F C -1.429 174.469 175.800 0.163 0.000 1.117 422 F CA -1.134 56.635 58.000 -0.384 0.000 0.951 422 F CB 0.959 39.368 39.000 -0.985 0.000 1.323 422 F HN 0.842 nan 8.300 nan 0.000 0.451 423 W N 1.491 122.957 121.300 0.277 0.000 2.864 423 W HA 0.844 5.504 4.660 0.000 0.000 0.343 423 W C -2.355 174.294 176.519 0.217 0.000 1.109 423 W CA -1.579 55.900 57.345 0.224 0.000 1.192 423 W CB 1.107 30.712 29.460 0.240 0.000 1.426 423 W HN 0.534 nan 8.180 nan 0.000 0.529 424 V N 1.752 121.966 119.914 0.499 0.000 2.588 424 V HA 0.203 4.323 4.120 0.000 0.000 0.304 424 V C -0.166 176.200 176.094 0.453 0.000 1.042 424 V CA -0.796 61.669 62.300 0.275 0.000 0.877 424 V CB 1.605 33.374 31.823 -0.089 0.000 0.996 424 V HN 0.641 nan 8.190 nan 0.000 0.425 425 E N 4.670 125.189 120.200 0.532 0.000 2.229 425 E HA 0.426 4.776 4.350 0.000 0.000 0.283 425 E C -1.242 175.523 176.600 0.276 0.000 1.030 425 E CA -0.542 56.099 56.400 0.402 0.000 0.836 425 E CB 1.003 30.983 29.700 0.467 0.000 1.068 425 E HN 0.645 nan 8.360 nan 0.000 0.401 426 L N 7.053 128.405 121.223 0.215 0.000 2.297 426 L HA 0.376 4.717 4.340 0.000 0.000 0.277 426 L C -0.168 176.808 176.870 0.177 0.000 1.040 426 L CA -0.566 54.403 54.840 0.214 0.000 0.867 426 L CB 0.452 42.635 42.059 0.207 0.000 1.244 426 L HN 0.521 nan 8.230 nan 0.000 0.433 427 I N 4.029 124.699 120.570 0.167 0.000 2.396 427 I HA 0.238 4.408 4.170 0.000 0.000 0.289 427 I C 0.211 176.309 176.117 -0.032 0.000 1.056 427 I CA -0.188 61.151 61.300 0.064 0.000 1.365 427 I CB 0.269 38.281 38.000 0.020 0.000 1.407 427 I HN 0.482 nan 8.210 nan 0.000 0.509 428 R N 4.610 125.078 120.500 -0.052 0.000 2.740 428 R HA 0.824 5.164 4.340 0.000 0.000 0.282 428 R C 0.228 176.283 176.300 -0.409 0.000 0.969 428 R CA -0.568 55.425 56.100 -0.178 0.000 0.918 428 R CB 1.613 31.936 30.300 0.037 0.000 1.175 428 R HN 0.897 nan 8.270 nan 0.000 0.464 429 G N 1.654 110.056 108.800 -0.663 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 -0.946 173.586 174.900 -0.613 0.000 1.202 429 G CA -0.837 43.720 45.100 -0.905 0.000 1.061 429 G HN 0.482 nan 8.290 nan 0.000 0.563 430 R N 1.524 121.717 120.500 -0.512 0.000 2.641 430 R HA 0.396 4.736 4.340 0.000 0.000 0.269 430 R C -1.287 174.851 176.300 -0.270 0.000 1.074 430 R CA -0.527 55.372 56.100 -0.336 0.000 1.133 430 R CB 0.708 30.859 30.300 -0.249 0.000 1.029 430 R HN 0.426 nan 8.270 nan 0.000 0.488 431 P HA 0.057 nan 4.420 nan 0.000 0.262 431 P C -0.150 177.024 177.300 -0.211 0.000 1.304 431 P CA 0.454 63.444 63.100 -0.184 0.000 0.859 431 P CB 0.594 32.225 31.700 -0.114 0.000 1.310 432 K N 0.170 120.366 120.400 -0.340 0.000 2.323 432 K HA 0.175 4.495 4.320 0.000 0.000 0.197 432 K C 0.944 177.385 176.600 -0.265 0.000 1.043 432 K CA 0.598 56.673 56.287 -0.352 0.000 0.997 432 K CB 0.690 32.715 32.500 -0.793 0.000 0.807 432 K HN 0.411 nan 8.250 nan 0.000 0.497 436 T N -0.585 113.781 114.554 -0.313 0.000 2.831 436 T HA 0.741 5.091 4.350 0.000 0.000 0.287 436 T C 1.046 175.556 174.700 -0.316 0.000 1.070 436 T CA -0.683 61.184 62.100 -0.388 0.000 1.010 436 T CB 1.079 69.330 68.868 -1.028 0.000 1.264 436 T HN 0.983 nan 8.240 nan 0.000 0.532 437 I N -2.202 118.277 120.570 -0.152 0.000 3.928 437 I HA 0.452 4.622 4.170 0.000 0.000 0.335 437 I C -0.038 176.103 176.117 0.041 0.000 1.325 437 I CA -0.830 60.464 61.300 -0.011 0.000 1.107 437 I CB -0.096 37.972 38.000 0.113 0.000 1.014 437 I HN 0.607 nan 8.210 nan 0.000 0.400 438 W N 0.391 121.653 121.300 -0.065 0.000 3.060 438 W HA 0.715 5.375 4.660 0.000 0.000 0.346 438 W C -1.484 174.975 176.519 -0.099 0.000 1.194 438 W CA -1.122 56.182 57.345 -0.068 0.000 1.105 438 W CB 0.734 30.156 29.460 -0.064 0.000 1.487 438 W HN -0.318 nan 8.180 nan 0.000 0.592 439 T N 1.635 116.317 114.554 0.213 0.000 2.991 439 T HA 0.465 4.815 4.350 0.000 0.000 0.303 439 T C -1.123 173.745 174.700 0.281 0.000 1.015 439 T CA -0.192 61.950 62.100 0.071 0.000 1.007 439 T CB 1.980 70.822 68.868 -0.043 0.000 1.034 439 T HN 0.566 nan 8.240 nan 0.000 0.446 440 S N 1.262 117.151 115.700 0.315 0.000 2.688 440 S HA 0.940 5.410 4.470 0.000 0.000 0.275 440 S C -1.007 173.673 174.600 0.133 0.000 1.175 440 S CA -0.366 57.959 58.200 0.209 0.000 0.818 440 S CB 1.752 65.061 63.200 0.180 0.000 1.157 440 S HN 1.084 nan 8.310 nan 0.000 0.482 441 G N 0.434 109.276 108.800 0.069 0.000 2.690 441 G HA2 0.629 4.589 3.960 0.000 0.000 0.293 441 G HA3 0.629 4.589 3.960 0.000 0.000 0.293 441 G C -1.380 173.539 174.900 0.031 0.000 1.399 441 G CA -0.323 44.815 45.100 0.063 0.000 0.890 441 G HN 0.666 nan 8.290 nan 0.000 0.485 442 S N -1.018 114.720 115.700 0.063 0.000 2.689 442 S HA 0.884 5.355 4.470 0.000 0.000 0.306 442 S C 0.050 174.689 174.600 0.065 0.000 1.104 442 S CA -0.386 57.839 58.200 0.041 0.000 0.973 442 S CB 1.690 64.934 63.200 0.075 0.000 1.121 442 S HN 1.373 nan 8.310 nan 0.000 0.523 443 S N 0.392 116.116 115.700 0.041 0.000 2.595 443 S HA 0.863 5.333 4.470 0.000 0.000 0.281 443 S C -0.945 173.699 174.600 0.074 0.000 1.117 443 S CA -0.883 57.367 58.200 0.084 0.000 0.873 443 S CB 1.010 64.229 63.200 0.030 0.000 1.108 443 S HN 0.798 nan 8.310 nan 0.000 0.477 444 I N -1.074 119.570 120.570 0.124 0.000 2.827 444 I HA 0.871 5.041 4.170 0.000 0.000 0.298 444 I C -0.854 175.308 176.117 0.074 0.000 1.235 444 I CA -0.854 60.467 61.300 0.034 0.000 1.021 444 I CB 2.245 40.300 38.000 0.092 0.000 1.259 444 I HN 0.887 nan 8.210 nan 0.000 0.427 445 S N 2.776 118.394 115.700 -0.137 0.000 2.588 445 S HA 0.857 5.327 4.470 0.000 0.000 0.275 445 S C -1.282 173.060 174.600 -0.431 0.000 1.130 445 S CA -0.570 57.615 58.200 -0.024 0.000 0.855 445 S CB 1.888 65.281 63.200 0.322 0.000 1.116 445 S HN 0.588 nan 8.310 nan 0.000 0.472 446 F N -0.640 119.031 119.950 -0.465 0.000 2.675 446 F HA 0.837 5.364 4.527 0.000 0.000 0.324 446 F C 0.013 175.672 175.800 -0.237 0.000 1.106 446 F CA -0.889 56.896 58.000 -0.357 0.000 0.970 446 F CB 1.642 40.344 39.000 -0.495 0.000 1.385 446 F HN 0.858 nan 8.300 nan 0.000 0.489 447 c N 0.022 118.723 118.600 0.168 0.000 3.080 447 c HA 0.663 5.234 4.570 0.000 0.000 0.307 447 c C 1.346 175.426 174.090 -0.016 0.000 1.311 447 c CA -0.352 55.984 56.329 0.012 0.000 1.533 447 c CB 1.286 43.657 42.510 -0.231 0.000 1.970 447 c HN 1.078 nan 8.230 nan 0.000 0.467 448 G N 0.650 109.271 108.800 -0.299 0.000 2.911 448 G HA2 0.172 4.132 3.960 0.000 0.000 0.193 448 G HA3 0.172 4.132 3.960 0.000 0.000 0.193 448 G C 0.199 174.740 174.900 -0.599 0.000 1.364 448 G CA 1.740 46.416 45.100 -0.708 0.000 0.798 448 G HN 1.582 nan 8.290 nan 0.000 0.749 449 V N -0.757 118.912 119.914 -0.407 0.000 3.313 449 V HA -0.153 3.967 4.120 0.000 0.000 0.477 449 V C 0.592 176.502 176.094 -0.306 0.000 0.682 449 V CA 0.200 62.324 62.300 -0.293 0.000 2.019 449 V CB -0.470 31.224 31.823 -0.215 0.000 2.473 449 V HN 0.795 nan 8.190 nan 0.000 0.500 450 N N 0.799 119.373 118.700 -0.210 0.000 2.409 450 N HA 0.039 4.779 4.740 0.000 0.000 0.174 450 N C 1.019 176.450 175.510 -0.132 0.000 1.037 450 N CA 0.984 53.926 53.050 -0.180 0.000 0.898 450 N CB 0.333 38.737 38.487 -0.138 0.000 1.010 450 N HN 0.978 nan 8.380 nan 0.000 0.445 451 S N 0.370 116.008 115.700 -0.104 0.000 2.641 451 S HA 0.071 4.541 4.470 0.000 0.000 0.251 451 S C 0.164 174.728 174.600 -0.060 0.000 1.332 451 S CA -0.494 57.666 58.200 -0.067 0.000 0.968 451 S CB 0.724 63.896 63.200 -0.047 0.000 0.987 451 S HN 0.113 nan 8.310 nan 0.000 0.587 452 D N -0.456 119.928 120.400 -0.027 0.000 2.387 452 D HA 0.612 5.252 4.640 0.000 0.000 0.251 452 D C 0.351 176.664 176.300 0.022 0.000 1.141 452 D CA -0.043 53.954 54.000 -0.006 0.000 0.987 452 D CB 1.224 42.031 40.800 0.011 0.000 1.116 452 D HN 0.801 nan 8.370 nan 0.000 0.491 453 T N -2.241 112.347 114.554 0.057 0.000 2.693 453 T HA 0.723 5.073 4.350 0.000 0.000 0.278 453 T C -0.504 174.289 174.700 0.155 0.000 0.994 453 T CA -0.600 61.571 62.100 0.118 0.000 1.033 453 T CB 0.771 69.720 68.868 0.136 0.000 1.342 453 T HN 0.559 nan 8.240 nan 0.000 0.538 454 V N -2.665 117.391 119.914 0.237 0.000 3.048 454 V HA 0.909 5.029 4.120 0.000 0.000 0.303 454 V C -0.019 176.293 176.094 0.363 0.000 1.214 454 V CA -0.662 61.779 62.300 0.236 0.000 0.984 454 V CB 1.303 33.220 31.823 0.157 0.000 1.054 454 V HN 1.426 nan 8.190 nan 0.000 0.430 455 G N 1.286 110.271 108.800 0.308 0.000 2.425 455 G HA2 0.656 4.616 3.960 0.000 0.000 0.302 455 G HA3 0.656 4.616 3.960 0.000 0.000 0.302 455 G C -1.378 173.736 174.900 0.357 0.000 1.159 455 G CA -0.280 45.038 45.100 0.364 0.000 0.865 455 G HN 1.217 nan 8.290 nan 0.000 0.515 456 W N -0.321 120.976 121.300 -0.004 0.000 2.822 456 W HA 0.611 5.271 4.660 0.000 0.000 0.438 456 W C -1.053 175.245 176.519 -0.368 0.000 1.022 456 W CA -0.807 56.331 57.345 -0.345 0.000 1.242 456 W CB 1.074 30.070 29.460 -0.773 0.000 1.445 456 W HN 0.668 nan 8.180 nan 0.000 0.621 457 S N 1.698 116.814 115.700 -0.974 0.000 2.756 457 S HA 0.517 4.987 4.470 0.000 0.000 0.303 457 S C -1.613 172.523 174.600 -0.774 0.000 1.135 457 S CA -0.435 57.374 58.200 -0.651 0.000 1.066 457 S CB 0.172 63.064 63.200 -0.512 0.000 1.008 457 S HN 0.310 nan 8.310 nan 0.000 0.482 458 W N 6.980 128.276 121.300 -0.007 0.000 2.286 458 W HA 0.294 4.954 4.660 0.000 0.000 0.296 458 W C -2.531 174.029 176.519 0.068 0.000 0.911 458 W CA -1.717 55.647 57.345 0.032 0.000 1.761 458 W CB 0.687 30.260 29.460 0.189 0.000 1.820 458 W HN 0.519 nan 8.180 nan 0.000 0.403 459 P HA 0.073 nan 4.420 nan 0.000 0.289 459 P C 0.580 177.978 177.300 0.163 0.000 1.299 459 P CA 0.114 63.304 63.100 0.150 0.000 0.766 459 P CB 1.759 33.496 31.700 0.061 0.000 1.226 460 D N -0.931 119.572 120.400 0.171 0.000 2.084 460 D HA -0.050 4.590 4.640 0.000 0.000 0.196 460 D C 1.415 177.802 176.300 0.145 0.000 0.985 460 D CA 2.436 56.536 54.000 0.168 0.000 0.826 460 D CB -0.690 40.228 40.800 0.195 0.000 0.978 460 D HN 0.668 nan 8.370 nan 0.000 0.456 461 G N -0.651 108.232 108.800 0.139 0.000 2.176 461 G HA2 -0.176 3.784 3.960 0.000 0.000 0.253 461 G HA3 -0.176 3.784 3.960 0.000 0.000 0.253 461 G C 0.349 175.338 174.900 0.148 0.000 0.979 461 G CA 0.434 45.605 45.100 0.118 0.000 0.641 461 G HN 0.751 nan 8.290 nan 0.000 0.530 462 A N 0.472 123.411 122.820 0.199 0.000 2.354 462 A HA 0.652 4.972 4.320 0.000 0.000 0.269 462 A C 0.448 178.206 177.584 0.289 0.000 1.109 462 A CA 0.402 52.605 52.037 0.276 0.000 0.800 462 A CB 0.309 19.535 19.000 0.376 0.000 1.045 462 A HN 1.042 nan 8.150 nan 0.000 0.489 463 E N 3.072 123.459 120.200 0.312 0.000 2.109 463 E HA 0.549 4.899 4.350 0.000 0.000 0.278 463 E C -1.131 175.700 176.600 0.384 0.000 0.954 463 E CA -0.522 56.040 56.400 0.269 0.000 0.779 463 E CB 0.723 30.528 29.700 0.176 0.000 1.093 463 E HN 0.532 nan 8.360 nan 0.000 0.401 464 L N 3.955 125.356 121.223 0.296 0.000 2.399 464 L HA 0.515 4.855 4.340 0.000 0.000 0.265 464 L C -1.460 175.533 176.870 0.205 0.000 1.089 464 L CA -2.129 52.876 54.840 0.275 0.000 0.802 464 L CB 0.582 42.693 42.059 0.086 0.000 1.180 464 L HN 0.626 nan 8.230 nan 0.000 0.454 465 P HA 0.335 nan 4.420 nan 0.000 0.278 465 P C -1.036 176.560 177.300 0.494 0.000 1.266 465 P CA -0.423 62.830 63.100 0.254 0.000 0.807 465 P CB 0.905 32.697 31.700 0.152 0.000 1.094 466 F N -0.580 119.527 119.950 0.262 0.000 2.364 466 F HA 0.178 4.705 4.527 0.000 0.000 0.316 466 F C 2.169 178.041 175.800 0.120 0.000 1.133 466 F CA -0.970 57.138 58.000 0.179 0.000 1.051 466 F CB -0.662 38.434 39.000 0.160 0.000 1.342 466 F HN 0.236 nan 8.300 nan 0.000 0.507 467 T N 1.236 115.914 114.554 0.206 0.000 2.918 467 T HA -0.049 4.301 4.350 0.000 0.000 0.271 467 T C 0.721 175.505 174.700 0.139 0.000 1.104 467 T CA 1.187 63.351 62.100 0.107 0.000 1.114 467 T CB -0.633 68.248 68.868 0.021 0.000 0.855 467 T HN 0.382 nan 8.240 nan 0.000 0.518 468 I N 0.000 120.704 120.570 0.223 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.428 61.300 0.214 0.000 1.566 468 I CB 0.000 38.095 38.000 0.159 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494