REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 3cl2_1_H DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DSWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.037 176.094 -0.094 0.000 1.182 83 V CA 0.000 62.260 62.300 -0.066 0.000 1.235 83 V CB 0.000 31.802 31.823 -0.036 0.000 1.184 84 K N 2.054 122.424 120.400 -0.049 0.000 2.326 84 K HA 0.501 4.821 4.320 0.000 0.000 0.275 84 K C -0.488 176.100 176.600 -0.019 0.000 1.018 84 K CA -0.345 55.920 56.287 -0.035 0.000 0.962 84 K CB 0.356 32.850 32.500 -0.009 0.000 0.953 84 K HN 0.440 nan 8.250 nan 0.000 0.475 85 L N 2.885 124.107 121.223 -0.002 0.000 2.562 85 L HA 0.080 4.420 4.340 0.000 0.000 0.271 85 L C 0.065 176.958 176.870 0.039 0.000 1.167 85 L CA 0.518 55.374 54.840 0.027 0.000 0.917 85 L CB -0.350 41.742 42.059 0.055 0.000 1.187 85 L HN 0.682 nan 8.230 nan 0.000 0.482 86 A N 3.337 126.177 122.820 0.034 0.000 2.362 86 A HA 0.549 4.869 4.320 0.000 0.000 0.276 86 A C 1.051 178.663 177.584 0.047 0.000 1.153 86 A CA 0.142 52.202 52.037 0.038 0.000 0.813 86 A CB 0.261 19.277 19.000 0.027 0.000 1.081 86 A HN 0.871 nan 8.150 nan 0.000 0.507 87 G N 1.101 109.935 108.800 0.056 0.000 3.609 87 G HA2 0.056 4.016 3.960 0.000 0.000 0.280 87 G HA3 0.056 4.016 3.960 0.000 0.000 0.280 87 G C 0.648 175.569 174.900 0.034 0.000 1.155 87 G CA 0.272 45.406 45.100 0.056 0.000 0.876 87 G HN 0.960 nan 8.290 nan 0.000 0.535 88 N N -0.828 117.888 118.700 0.027 0.000 2.457 88 N HA -0.014 4.726 4.740 0.000 0.000 0.180 88 N C 1.258 176.772 175.510 0.007 0.000 1.050 88 N CA 0.095 53.153 53.050 0.014 0.000 0.906 88 N CB 0.129 38.625 38.487 0.014 0.000 0.968 88 N HN 0.144 nan 8.380 nan 0.000 0.445 89 S N 0.037 115.743 115.700 0.010 0.000 2.593 89 S HA 0.209 4.679 4.470 0.000 0.000 0.269 89 S C 0.011 174.611 174.600 -0.001 0.000 1.334 89 S CA -0.652 57.551 58.200 0.004 0.000 1.015 89 S CB 1.075 64.278 63.200 0.006 0.000 0.912 89 S HN 0.259 nan 8.310 nan 0.000 0.541 90 S N 1.766 117.460 115.700 -0.009 0.000 2.687 90 S HA 0.475 4.945 4.470 0.000 0.000 0.283 90 S C -0.262 174.321 174.600 -0.030 0.000 1.170 90 S CA -0.747 57.441 58.200 -0.020 0.000 1.008 90 S CB 0.533 63.721 63.200 -0.021 0.000 1.026 90 S HN 0.670 nan 8.310 nan 0.000 0.541 91 L N 1.534 122.716 121.223 -0.067 0.000 2.514 91 L HA 0.037 4.377 4.340 0.000 0.000 0.280 91 L C 0.108 176.975 176.870 -0.006 0.000 1.223 91 L CA -0.362 54.414 54.840 -0.107 0.000 0.864 91 L CB -0.153 41.704 42.059 -0.336 0.000 1.118 91 L HN 0.679 nan 8.230 nan 0.000 0.494 92 c N 4.314 122.894 118.600 -0.033 0.000 2.657 92 c HA 0.159 4.729 4.570 0.000 0.000 0.420 92 c C -1.540 172.563 174.090 0.021 0.000 1.323 92 c CA -1.079 55.229 56.329 -0.035 0.000 1.894 92 c CB -0.453 41.987 42.510 -0.116 0.000 2.681 92 c HN 0.521 nan 8.230 nan 0.000 0.613 93 P HA 0.371 nan 4.420 nan 0.000 0.271 93 P C -0.658 176.480 177.300 -0.269 0.000 1.216 93 P CA 0.465 63.475 63.100 -0.149 0.000 0.771 93 P CB 0.474 32.103 31.700 -0.118 0.000 0.864 94 I N -0.655 119.660 120.570 -0.425 0.000 3.074 94 I HA 0.493 4.663 4.170 0.000 0.000 0.310 94 I C 0.122 175.976 176.117 -0.439 0.000 1.153 94 I CA -1.009 59.997 61.300 -0.489 0.000 0.993 94 I CB 2.344 39.891 38.000 -0.756 0.000 1.237 94 I HN 0.003 nan 8.210 nan 0.000 0.443 95 N N 1.352 119.814 118.700 -0.396 0.000 2.317 95 N HA 0.372 5.112 4.740 0.000 0.000 0.199 95 N C 0.287 175.690 175.510 -0.177 0.000 1.145 95 N CA 0.551 53.465 53.050 -0.226 0.000 0.882 95 N CB 1.870 40.266 38.487 -0.152 0.000 1.113 95 N HN 0.947 nan 8.380 nan 0.000 0.486 96 G N -0.337 108.168 108.800 -0.492 0.000 2.490 96 G HA2 0.436 4.396 3.960 0.000 0.000 0.308 96 G HA3 0.436 4.396 3.960 0.000 0.000 0.308 96 G C -2.231 172.184 174.900 -0.809 0.000 1.286 96 G CA -0.797 44.021 45.100 -0.471 0.000 0.825 96 G HN 0.060 nan 8.290 nan 0.000 0.479 97 W N 0.397 121.654 121.300 -0.071 0.000 2.683 97 W HA 0.710 5.370 4.660 0.000 0.000 0.329 97 W C 0.169 176.768 176.519 0.134 0.000 1.037 97 W CA -0.594 56.752 57.345 0.002 0.000 1.232 97 W CB 2.271 31.766 29.460 0.058 0.000 1.390 97 W HN 0.758 nan 8.180 nan 0.000 0.465 98 A N 2.839 125.822 122.820 0.271 0.000 2.290 98 A HA 0.685 5.005 4.320 0.000 0.000 0.310 98 A C -0.159 177.560 177.584 0.225 0.000 1.202 98 A CA -0.721 51.449 52.037 0.221 0.000 0.837 98 A CB 0.300 19.355 19.000 0.093 0.000 1.139 98 A HN 0.565 nan 8.150 nan 0.000 0.509 99 V N 1.878 121.826 119.914 0.057 0.000 2.694 99 V HA -0.060 4.060 4.120 0.000 0.000 0.306 99 V C 0.763 176.699 176.094 -0.264 0.000 1.054 99 V CA 0.738 62.733 62.300 -0.507 0.000 1.161 99 V CB -0.548 30.874 31.823 -0.669 0.000 0.916 99 V HN 0.972 nan 8.190 nan 0.000 0.490 100 Y N 2.637 122.607 120.300 -0.549 0.000 2.664 100 Y HA 0.335 4.885 4.550 0.000 0.000 0.278 100 Y C 1.178 176.927 175.900 -0.251 0.000 1.130 100 Y CA 0.622 58.559 58.100 -0.272 0.000 1.260 100 Y CB 0.753 39.130 38.460 -0.139 0.000 1.369 100 Y HN 0.858 nan 8.280 nan 0.000 0.499 101 S N 0.191 115.680 115.700 -0.353 0.000 2.547 101 S HA 0.548 5.018 4.470 0.000 0.000 0.270 101 S C -1.535 172.896 174.600 -0.281 0.000 1.150 101 S CA -0.921 57.084 58.200 -0.325 0.000 0.850 101 S CB 2.548 65.585 63.200 -0.273 0.000 1.118 101 S HN 0.186 nan 8.310 nan 0.000 0.461 102 K N 0.818 121.105 120.400 -0.189 0.000 2.565 102 K HA 0.369 4.689 4.320 0.000 0.000 0.251 102 K C -0.967 175.588 176.600 -0.075 0.000 0.956 102 K CA -0.423 55.799 56.287 -0.107 0.000 0.809 102 K CB 1.397 33.867 32.500 -0.051 0.000 1.267 102 K HN 0.760 nan 8.250 nan 0.000 0.438 103 D N 2.518 122.882 120.400 -0.061 0.000 2.392 103 D HA -0.010 4.630 4.640 0.000 0.000 0.206 103 D C -0.217 176.056 176.300 -0.045 0.000 1.046 103 D CA 0.218 54.173 54.000 -0.074 0.000 0.865 103 D CB -0.217 40.515 40.800 -0.113 0.000 0.969 103 D HN 0.799 nan 8.370 nan 0.000 0.509 104 N N -0.389 118.306 118.700 -0.007 0.000 2.714 104 N HA -0.251 4.489 4.740 0.000 0.000 0.250 104 N C 0.638 176.152 175.510 0.006 0.000 1.117 104 N CA 0.637 53.699 53.050 0.019 0.000 0.719 104 N CB -1.174 37.326 38.487 0.021 0.000 1.081 104 N HN 0.363 nan 8.380 nan 0.000 0.557 105 S N -0.540 115.147 115.700 -0.023 0.000 2.399 105 S HA -0.090 4.380 4.470 0.000 0.000 0.231 105 S C 1.560 176.153 174.600 -0.012 0.000 1.022 105 S CA 0.961 59.129 58.200 -0.053 0.000 0.983 105 S CB -0.079 63.049 63.200 -0.120 0.000 0.803 105 S HN 0.447 nan 8.310 nan 0.000 0.480 106 I N 1.292 121.889 120.570 0.044 0.000 2.406 106 I HA -0.051 4.119 4.170 0.000 0.000 0.249 106 I C 2.987 179.238 176.117 0.223 0.000 1.122 106 I CA 0.756 62.124 61.300 0.114 0.000 1.431 106 I CB -0.263 37.821 38.000 0.141 0.000 1.087 106 I HN 0.182 nan 8.210 nan 0.000 0.424 107 R N 1.034 121.632 120.500 0.164 0.000 2.080 107 R HA -0.131 4.209 4.340 0.000 0.000 0.236 107 R C 2.355 178.687 176.300 0.054 0.000 1.137 107 R CA 1.583 57.764 56.100 0.136 0.000 0.943 107 R CB -0.405 29.951 30.300 0.093 0.000 0.846 107 R HN 0.289 nan 8.270 nan 0.000 0.431 108 I N -0.054 120.529 120.570 0.021 0.000 2.264 108 I HA -0.200 3.970 4.170 0.000 0.000 0.248 108 I C 2.350 178.443 176.117 -0.040 0.000 1.111 108 I CA 1.504 62.792 61.300 -0.021 0.000 1.382 108 I CB -0.577 37.401 38.000 -0.036 0.000 1.060 108 I HN 0.359 nan 8.210 nan 0.000 0.418 109 G N -0.598 108.193 108.800 -0.014 0.000 2.679 109 G HA2 -0.204 3.756 3.960 0.000 0.000 0.212 109 G HA3 -0.204 3.756 3.960 0.000 0.000 0.212 109 G C 1.667 176.542 174.900 -0.041 0.000 1.137 109 G CA 0.795 45.874 45.100 -0.036 0.000 0.787 109 G HN 0.374 nan 8.290 nan 0.000 0.534 110 S N -0.184 115.449 115.700 -0.111 0.000 2.399 110 S HA -0.086 4.384 4.470 0.000 0.000 0.231 110 S C 2.080 176.502 174.600 -0.297 0.000 1.022 110 S CA 2.076 59.993 58.200 -0.471 0.000 0.983 110 S CB -0.109 62.703 63.200 -0.647 0.000 0.803 110 S HN 0.607 nan 8.310 nan 0.000 0.480 111 K N -0.749 119.547 120.400 -0.174 0.000 2.424 111 K HA 0.287 4.607 4.320 0.000 0.000 0.200 111 K C 1.137 177.683 176.600 -0.090 0.000 1.279 111 K CA 0.521 56.734 56.287 -0.124 0.000 0.918 111 K CB -0.270 32.169 32.500 -0.102 0.000 1.287 111 K HN 0.277 nan 8.250 nan 0.000 0.502 112 G N 0.774 109.524 108.800 -0.082 0.000 2.683 112 G HA2 0.062 4.022 3.960 0.000 0.000 0.260 112 G HA3 0.062 4.022 3.960 0.000 0.000 0.260 112 G C -0.887 173.951 174.900 -0.104 0.000 1.238 112 G CA -0.360 44.699 45.100 -0.069 0.000 0.934 112 G HN 0.298 nan 8.290 nan 0.000 0.534 113 D N 0.296 120.620 120.400 -0.126 0.000 2.500 113 D HA 0.346 4.986 4.640 0.000 0.000 0.219 113 D C -0.312 175.748 176.300 -0.401 0.000 1.137 113 D CA 0.057 53.906 54.000 -0.251 0.000 0.946 113 D CB 1.185 41.826 40.800 -0.265 0.000 1.022 113 D HN 0.003 nan 8.370 nan 0.000 0.518 114 V N 2.613 122.338 119.914 -0.316 0.000 2.459 114 V HA 0.331 4.451 4.120 0.000 0.000 0.295 114 V C 0.362 176.291 176.094 -0.276 0.000 1.029 114 V CA -0.919 61.196 62.300 -0.309 0.000 0.874 114 V CB 1.213 32.924 31.823 -0.187 0.000 0.985 114 V HN 0.289 nan 8.190 nan 0.000 0.438 115 F N 3.146 122.984 119.950 -0.187 0.000 2.607 115 F HA 0.137 4.665 4.527 0.000 0.000 0.374 115 F C 0.727 176.449 175.800 -0.130 0.000 1.104 115 F CA 0.257 58.178 58.000 -0.131 0.000 1.296 115 F CB 0.966 39.917 39.000 -0.082 0.000 1.085 115 F HN 0.397 nan 8.300 nan 0.000 0.584 116 V N 7.103 127.099 119.914 0.136 0.000 2.508 116 V HA 0.468 4.588 4.120 0.000 0.000 0.281 116 V C -0.268 175.888 176.094 0.103 0.000 1.041 116 V CA -0.221 62.116 62.300 0.063 0.000 1.016 116 V CB 0.136 31.982 31.823 0.039 0.000 0.984 116 V HN 0.642 nan 8.190 nan 0.000 0.478 117 I N 4.096 124.705 120.570 0.064 0.000 3.264 117 I HA 0.825 4.995 4.170 0.000 0.000 0.315 117 I C -0.466 175.685 176.117 0.057 0.000 1.154 117 I CA -1.219 60.122 61.300 0.068 0.000 0.962 117 I CB 2.396 40.409 38.000 0.021 0.000 1.265 117 I HN 0.652 nan 8.210 nan 0.000 0.463 118 R N 0.499 121.036 120.500 0.062 0.000 2.762 118 R HA 0.366 4.707 4.340 0.000 0.000 0.271 118 R C -1.248 175.079 176.300 0.044 0.000 1.038 118 R CA -0.909 55.204 56.100 0.022 0.000 0.906 118 R CB 1.532 31.823 30.300 -0.015 0.000 1.259 118 R HN 0.836 nan 8.270 nan 0.000 0.457 119 E N -0.295 119.903 120.200 -0.003 0.000 2.252 119 E HA -0.147 4.203 4.350 0.000 0.000 0.218 119 E C -2.573 174.108 176.600 0.135 0.000 1.253 119 E CA 0.406 56.877 56.400 0.117 0.000 0.705 119 E CB -1.313 28.501 29.700 0.190 0.000 1.172 119 E HN 0.228 nan 8.360 nan 0.000 0.369 120 P HA 0.428 nan 4.420 nan 0.000 0.276 120 P C -0.379 176.583 177.300 -0.564 0.000 1.244 120 P CA -0.264 62.719 63.100 -0.194 0.000 0.801 120 P CB 0.466 32.017 31.700 -0.248 0.000 1.006 121 F N -1.434 118.121 119.950 -0.658 0.000 2.713 121 F HA 0.671 5.198 4.527 0.000 0.000 0.311 121 F C -1.595 173.915 175.800 -0.483 0.000 1.141 121 F CA -1.342 56.025 58.000 -1.055 0.000 0.939 121 F CB 0.754 39.546 39.000 -0.347 0.000 1.325 121 F HN 0.042 nan 8.300 nan 0.000 0.453 122 I N 1.788 122.189 120.570 -0.282 0.000 2.562 122 I HA 0.660 4.830 4.170 0.000 0.000 0.301 122 I C -0.460 175.718 176.117 0.101 0.000 1.003 122 I CA -0.794 60.342 61.300 -0.273 0.000 1.127 122 I CB 1.991 39.487 38.000 -0.839 0.000 1.304 122 I HN 0.747 nan 8.210 nan 0.000 0.446 123 S N 3.798 119.644 115.700 0.243 0.000 2.537 123 S HA 0.621 5.091 4.470 0.000 0.000 0.270 123 S C -1.307 173.660 174.600 0.611 0.000 1.142 123 S CA -0.432 58.084 58.200 0.527 0.000 0.870 123 S CB 1.330 64.944 63.200 0.691 0.000 1.112 123 S HN 0.685 nan 8.310 nan 0.000 0.466 124 c N 2.647 121.559 118.600 0.520 0.000 2.614 124 c HA 0.918 5.488 4.570 0.000 0.000 0.320 124 c C 1.012 175.168 174.090 0.111 0.000 1.200 124 c CA -0.559 55.990 56.329 0.366 0.000 1.700 124 c CB 1.230 43.922 42.510 0.303 0.000 2.275 124 c HN 1.012 nan 8.230 nan 0.000 0.492 125 S N 0.646 116.295 115.700 -0.085 0.000 2.505 125 S HA 0.325 4.795 4.470 0.000 0.000 0.273 125 S C 0.913 175.440 174.600 -0.122 0.000 1.123 125 S CA -0.068 57.866 58.200 -0.443 0.000 1.006 125 S CB -0.059 62.477 63.200 -1.107 0.000 1.243 125 S HN 0.912 nan 8.310 nan 0.000 0.498 126 H N 0.064 118.955 119.070 -0.298 0.000 2.539 126 H HA 0.395 4.951 4.556 0.000 0.000 0.267 126 H C 1.116 176.394 175.328 -0.083 0.000 0.982 126 H CA 0.374 56.352 56.048 -0.117 0.000 1.146 126 H CB -0.444 29.275 29.762 -0.071 0.000 1.382 126 H HN 0.465 nan 8.280 nan 0.000 0.577 127 L N -0.057 120.886 121.223 -0.467 0.000 2.806 127 L HA 0.247 4.587 4.340 0.000 0.000 0.242 127 L C 0.303 177.091 176.870 -0.138 0.000 1.068 127 L CA 0.084 54.718 54.840 -0.343 0.000 0.923 127 L CB 0.608 42.380 42.059 -0.478 0.000 1.364 127 L HN 0.199 nan 8.230 nan 0.000 0.511 128 E N -1.110 119.041 120.200 -0.081 0.000 2.446 128 E HA 0.516 4.866 4.350 0.000 0.000 0.276 128 E C -1.616 175.066 176.600 0.135 0.000 0.969 128 E CA -0.875 55.546 56.400 0.035 0.000 0.800 128 E CB 2.250 31.983 29.700 0.055 0.000 1.341 128 E HN -0.144 nan 8.360 nan 0.000 0.460 129 c N 0.614 119.300 118.600 0.142 0.000 2.455 129 c HA 0.673 5.243 4.570 0.000 0.000 0.320 129 c C -0.527 173.607 174.090 0.073 0.000 1.226 129 c CA -0.485 55.952 56.329 0.180 0.000 1.569 129 c CB 0.738 43.373 42.510 0.208 0.000 2.200 129 c HN 0.624 nan 8.230 nan 0.000 0.491 130 R N 1.162 121.686 120.500 0.040 0.000 2.795 130 R HA 0.631 4.971 4.340 0.000 0.000 0.275 130 R C -1.109 175.020 176.300 -0.286 0.000 0.981 130 R CA -0.504 55.465 56.100 -0.220 0.000 0.917 130 R CB 1.976 31.957 30.300 -0.530 0.000 1.202 130 R HN 0.625 nan 8.270 nan 0.000 0.469 131 T N 2.600 116.938 114.554 -0.360 0.000 2.767 131 T HA 0.426 4.776 4.350 0.000 0.000 0.288 131 T C -0.550 173.854 174.700 -0.492 0.000 0.963 131 T CA -0.215 61.688 62.100 -0.328 0.000 1.019 131 T CB 0.224 68.973 68.868 -0.199 0.000 0.923 131 T HN 0.166 nan 8.240 nan 0.000 0.468 132 F N 3.230 122.746 119.950 -0.724 0.000 2.403 132 F HA 0.784 5.311 4.527 0.000 0.000 0.326 132 F C 0.004 175.425 175.800 -0.631 0.000 1.081 132 F CA -1.152 56.268 58.000 -0.967 0.000 1.041 132 F CB 1.083 39.182 39.000 -1.502 0.000 1.234 132 F HN 0.589 nan 8.300 nan 0.000 0.503 133 F N -1.135 118.623 119.950 -0.319 0.000 2.725 133 F HA 0.535 5.062 4.527 0.000 0.000 0.309 133 F C -2.133 173.590 175.800 -0.127 0.000 1.132 133 F CA -1.522 56.357 58.000 -0.203 0.000 0.957 133 F CB 0.901 39.772 39.000 -0.215 0.000 1.286 133 F HN 0.156 nan 8.300 nan 0.000 0.440 134 L N 3.197 124.486 121.223 0.110 0.000 2.270 134 L HA 0.418 4.758 4.340 0.000 0.000 0.286 134 L C 0.486 177.409 176.870 0.088 0.000 1.059 134 L CA -0.604 54.268 54.840 0.054 0.000 0.839 134 L CB 1.201 43.322 42.059 0.104 0.000 1.221 134 L HN 0.950 nan 8.230 nan 0.000 0.431 135 T N -0.579 113.978 114.554 0.006 0.000 2.748 135 T HA 0.072 4.422 4.350 0.000 0.000 0.304 135 T C 0.618 175.335 174.700 0.028 0.000 1.041 135 T CA -0.494 61.583 62.100 -0.038 0.000 1.033 135 T CB 1.203 69.838 68.868 -0.389 0.000 0.995 135 T HN 0.474 nan 8.240 nan 0.000 0.536 136 Q N 0.004 119.846 119.800 0.070 0.000 2.188 136 Q HA 0.231 4.571 4.340 0.000 0.000 0.212 136 Q C 1.353 177.431 176.000 0.130 0.000 0.846 136 Q CA 0.396 56.268 55.803 0.116 0.000 0.989 136 Q CB 0.446 29.261 28.738 0.128 0.000 1.114 136 Q HN 1.225 nan 8.270 nan 0.000 0.488 137 G N 1.285 110.139 108.800 0.090 0.000 2.341 137 G HA2 -0.206 3.754 3.960 0.000 0.000 0.292 137 G HA3 -0.206 3.754 3.960 0.000 0.000 0.292 137 G C 0.110 175.089 174.900 0.132 0.000 1.021 137 G CA 0.613 45.781 45.100 0.113 0.000 0.905 137 G HN 0.586 nan 8.290 nan 0.000 0.508 138 A N -1.261 121.686 122.820 0.211 0.000 2.599 138 A HA 0.869 5.189 4.320 0.000 0.000 0.290 138 A C -0.640 177.041 177.584 0.161 0.000 1.101 138 A CA -0.763 51.365 52.037 0.152 0.000 0.674 138 A CB 1.129 20.209 19.000 0.133 0.000 1.277 138 A HN 0.790 nan 8.150 nan 0.000 0.419 139 L N 0.673 121.916 121.223 0.034 0.000 2.334 139 L HA 0.501 4.841 4.340 0.000 0.000 0.273 139 L C -0.446 176.362 176.870 -0.102 0.000 1.013 139 L CA -0.811 53.985 54.840 -0.072 0.000 0.816 139 L CB 1.581 43.551 42.059 -0.149 0.000 1.278 139 L HN 0.668 nan 8.230 nan 0.000 0.431 140 L N 2.745 123.868 121.223 -0.167 0.000 2.514 140 L HA -0.001 4.339 4.340 0.000 0.000 0.280 140 L C 0.996 177.750 176.870 -0.194 0.000 1.223 140 L CA 0.386 55.058 54.840 -0.280 0.000 0.864 140 L CB -0.118 41.777 42.059 -0.274 0.000 1.118 140 L HN 0.771 nan 8.230 nan 0.000 0.494 141 N N 0.585 119.143 118.700 -0.238 0.000 2.850 141 N HA -0.197 4.543 4.740 0.000 0.000 0.249 141 N C -0.628 174.853 175.510 -0.048 0.000 1.060 141 N CA 1.135 54.139 53.050 -0.078 0.000 0.825 141 N CB -0.803 37.669 38.487 -0.024 0.000 1.132 141 N HN 0.831 nan 8.380 nan 0.000 0.564 142 D N -0.438 119.931 120.400 -0.052 0.000 2.350 142 D HA 0.348 4.988 4.640 0.000 0.000 0.238 142 D C 1.362 177.668 176.300 0.010 0.000 0.989 142 D CA -0.364 53.637 54.000 0.003 0.000 0.921 142 D CB 0.949 41.772 40.800 0.039 0.000 1.297 142 D HN 0.169 nan 8.370 nan 0.000 0.490 143 K N 1.203 121.593 120.400 -0.017 0.000 2.209 143 K HA -0.180 4.140 4.320 0.000 0.000 0.204 143 K C 0.950 177.472 176.600 -0.130 0.000 1.048 143 K CA 1.166 57.397 56.287 -0.092 0.000 0.940 143 K CB -0.224 32.170 32.500 -0.175 0.000 0.729 143 K HN 0.490 nan 8.250 nan 0.000 0.451 144 H N 1.156 120.229 119.070 0.005 0.000 2.563 144 H HA 0.009 4.565 4.556 0.000 0.000 0.272 144 H C 1.758 177.102 175.328 0.026 0.000 1.005 144 H CA 1.266 57.318 56.048 0.006 0.000 1.171 144 H CB 0.264 30.018 29.762 -0.014 0.000 1.351 144 H HN 0.508 nan 8.280 nan 0.000 0.602 145 S N -0.229 115.535 115.700 0.106 0.000 2.593 145 S HA -0.064 4.406 4.470 0.000 0.000 0.217 145 S C 0.695 175.383 174.600 0.147 0.000 0.966 145 S CA -0.474 57.790 58.200 0.106 0.000 0.914 145 S CB -0.274 62.939 63.200 0.022 0.000 0.776 145 S HN 0.334 nan 8.310 nan 0.000 0.523 146 N N 1.029 119.791 118.700 0.103 0.000 2.265 146 N HA 0.163 4.903 4.740 0.000 0.000 0.231 146 N C 0.989 176.555 175.510 0.094 0.000 1.266 146 N CA 0.681 53.787 53.050 0.093 0.000 0.862 146 N CB -0.079 38.431 38.487 0.038 0.000 1.100 146 N HN 0.424 nan 8.380 nan 0.000 0.439 147 G N 1.024 109.866 108.800 0.071 0.000 2.483 147 G HA2 -0.316 3.644 3.960 0.000 0.000 0.309 147 G HA3 -0.316 3.644 3.960 0.000 0.000 0.309 147 G C 0.800 175.738 174.900 0.064 0.000 0.908 147 G CA 1.245 46.376 45.100 0.051 0.000 0.943 147 G HN 0.802 nan 8.290 nan 0.000 0.511 148 T N -2.870 111.744 114.554 0.100 0.000 3.227 148 T HA 0.160 4.510 4.350 0.000 0.000 0.257 148 T C 2.040 176.782 174.700 0.069 0.000 1.162 148 T CA 0.750 62.913 62.100 0.106 0.000 1.051 148 T CB 0.228 69.188 68.868 0.153 0.000 0.953 148 T HN 0.418 nan 8.240 nan 0.000 0.535 149 V N 1.579 121.512 119.914 0.032 0.000 2.970 149 V HA -0.167 3.953 4.120 0.000 0.000 0.260 149 V C 2.635 178.731 176.094 0.003 0.000 1.100 149 V CA 1.241 63.540 62.300 -0.001 0.000 1.122 149 V CB -1.045 30.759 31.823 -0.030 0.000 0.721 149 V HN 0.692 nan 8.190 nan 0.000 0.483 150 K N 0.325 120.732 120.400 0.012 0.000 2.015 150 K HA -0.292 4.028 4.320 0.000 0.000 0.216 150 K C 1.249 177.834 176.600 -0.024 0.000 1.052 150 K CA 2.063 58.346 56.287 -0.006 0.000 0.937 150 K CB -0.233 32.270 32.500 0.005 0.000 0.719 150 K HN 0.380 nan 8.250 nan 0.000 0.446 151 D N -0.761 119.635 120.400 -0.008 0.000 2.732 151 D HA -0.107 4.533 4.640 0.000 0.000 0.245 151 D C -0.493 175.773 176.300 -0.056 0.000 0.855 151 D CA 1.348 55.337 54.000 -0.019 0.000 1.838 151 D CB -0.589 40.181 40.800 -0.051 0.000 1.321 151 D HN 0.328 nan 8.370 nan 0.000 0.656 152 R N 0.556 120.941 120.500 -0.192 0.000 2.480 152 R HA 0.686 5.026 4.340 0.000 0.000 0.306 152 R C -0.487 175.695 176.300 -0.196 0.000 0.958 152 R CA -0.211 55.655 56.100 -0.391 0.000 0.861 152 R CB 2.336 32.005 30.300 -1.051 0.000 1.171 152 R HN 0.268 nan 8.270 nan 0.000 0.445 153 S N 1.201 116.899 115.700 -0.004 0.000 2.588 153 S HA 0.407 4.877 4.470 0.000 0.000 0.269 153 S C -2.562 172.081 174.600 0.072 0.000 1.157 153 S CA -1.198 57.013 58.200 0.019 0.000 0.824 153 S CB 2.075 65.306 63.200 0.051 0.000 1.126 153 S HN 0.267 nan 8.310 nan 0.000 0.464 154 P HA 0.138 nan 4.420 nan 0.000 0.233 154 P C 0.390 177.574 177.300 -0.194 0.000 1.167 154 P CA 1.011 64.005 63.100 -0.175 0.000 0.770 154 P CB -0.303 31.200 31.700 -0.328 0.000 0.837 155 H N -2.449 116.689 119.070 0.112 0.000 2.592 155 H HA 0.214 4.770 4.556 0.000 0.000 0.265 155 H C 0.875 176.255 175.328 0.087 0.000 0.955 155 H CA -0.441 55.660 56.048 0.087 0.000 1.175 155 H CB 0.088 29.895 29.762 0.076 0.000 1.433 155 H HN -0.133 nan 8.280 nan 0.000 0.537 156 R N 2.494 123.106 120.500 0.187 0.000 2.458 156 R HA 0.050 4.390 4.340 0.000 0.000 0.303 156 R C -0.300 176.053 176.300 0.088 0.000 1.013 156 R CA 0.320 56.510 56.100 0.150 0.000 1.026 156 R CB 0.122 30.553 30.300 0.220 0.000 0.948 156 R HN 0.299 nan 8.270 nan 0.000 0.417 157 T N 1.491 116.056 114.554 0.019 0.000 2.900 157 T HA 0.447 4.797 4.350 0.000 0.000 0.295 157 T C -0.905 173.672 174.700 -0.204 0.000 1.044 157 T CA -1.061 61.009 62.100 -0.051 0.000 0.995 157 T CB 1.321 70.238 68.868 0.081 0.000 1.072 157 T HN 0.328 nan 8.240 nan 0.000 0.473 158 L N 3.334 124.367 121.223 -0.316 0.000 2.281 158 L HA 0.673 5.013 4.340 0.000 0.000 0.285 158 L C -0.634 175.861 176.870 -0.626 0.000 1.074 158 L CA -0.128 54.474 54.840 -0.397 0.000 0.817 158 L CB -0.015 41.870 42.059 -0.290 0.000 1.168 158 L HN 0.815 nan 8.230 nan 0.000 0.434 159 M N 3.409 122.501 119.600 -0.848 0.000 2.719 159 M HA 0.663 5.143 4.480 0.000 0.000 0.291 159 M C -0.480 174.955 176.300 -1.442 0.000 1.264 159 M CA -0.712 54.005 55.300 -0.972 0.000 0.811 159 M CB 2.481 34.631 32.600 -0.750 0.000 1.756 159 M HN 0.653 nan 8.290 nan 0.000 0.464 160 S N 0.124 115.207 115.700 -1.027 0.000 2.579 160 S HA 0.909 5.379 4.470 0.000 0.000 0.272 160 S C -0.919 173.438 174.600 -0.405 0.000 1.141 160 S CA -0.770 56.830 58.200 -1.000 0.000 0.843 160 S CB 1.835 64.065 63.200 -1.617 0.000 1.122 160 S HN 1.145 nan 8.310 nan 0.000 0.468 161 C N -1.369 117.791 119.300 -0.233 0.000 3.332 161 C HA 0.869 5.329 4.460 0.000 0.000 0.329 161 C C -3.247 171.629 174.990 -0.190 0.000 1.434 161 C CA -1.914 57.023 59.018 -0.136 0.000 1.314 161 C CB 0.465 28.208 27.740 0.005 0.000 1.664 161 C HN 0.676 nan 8.230 nan 0.000 0.457 162 P HA 0.269 nan 4.420 nan 0.000 0.271 162 P C 0.117 177.337 177.300 -0.133 0.000 1.218 162 P CA 0.096 63.119 63.100 -0.128 0.000 0.780 162 P CB 0.385 32.030 31.700 -0.091 0.000 0.901 163 V N 0.087 119.924 119.914 -0.128 0.000 2.694 163 V HA 0.307 4.427 4.120 0.000 0.000 0.306 163 V C 1.537 177.536 176.094 -0.158 0.000 1.054 163 V CA 0.621 62.834 62.300 -0.144 0.000 1.161 163 V CB -0.907 30.845 31.823 -0.118 0.000 0.916 163 V HN 0.995 nan 8.190 nan 0.000 0.490 164 G N 2.353 111.056 108.800 -0.161 0.000 2.225 164 G HA2 -0.216 3.744 3.960 0.000 0.000 0.254 164 G HA3 -0.216 3.744 3.960 0.000 0.000 0.254 164 G C 0.006 174.828 174.900 -0.129 0.000 0.988 164 G CA 0.353 45.360 45.100 -0.154 0.000 0.625 164 G HN 0.928 nan 8.290 nan 0.000 0.527 165 E N 0.762 120.885 120.200 -0.129 0.000 2.266 165 E HA 0.599 4.949 4.350 0.000 0.000 0.277 165 E C 0.642 177.155 176.600 -0.145 0.000 1.018 165 E CA -0.160 56.171 56.400 -0.115 0.000 0.840 165 E CB 1.340 30.982 29.700 -0.097 0.000 1.082 165 E HN 0.649 nan 8.360 nan 0.000 0.395 166 A N 4.514 127.254 122.820 -0.132 0.000 2.520 166 A HA 0.155 4.475 4.320 0.000 0.000 0.245 166 A C -2.025 175.433 177.584 -0.209 0.000 1.072 166 A CA -1.094 50.843 52.037 -0.166 0.000 0.761 166 A CB -0.351 18.572 19.000 -0.128 0.000 1.004 166 A HN 0.348 nan 8.150 nan 0.000 0.499 167 P HA 0.096 nan 4.420 nan 0.000 0.269 167 P C 0.031 177.234 177.300 -0.162 0.000 1.252 167 P CA 0.456 63.339 63.100 -0.361 0.000 0.780 167 P CB 1.326 32.427 31.700 -0.999 0.000 0.829 168 S N 3.572 119.194 115.700 -0.129 0.000 4.383 168 S HA 0.204 4.674 4.470 0.000 0.000 0.216 168 S C 0.672 175.021 174.600 -0.418 0.000 1.122 168 S CA -0.242 57.694 58.200 -0.440 0.000 1.745 168 S CB -0.724 62.246 63.200 -0.384 0.000 1.094 168 S HN 0.401 nan 8.310 nan 0.000 0.754 169 Y N 2.292 122.552 120.300 -0.068 0.000 4.730 169 Y HA -0.291 4.259 4.550 0.000 0.000 0.199 169 Y C 1.265 177.152 175.900 -0.021 0.000 0.992 169 Y CA 1.185 59.260 58.100 -0.041 0.000 1.692 169 Y CB -1.550 36.871 38.460 -0.065 0.000 1.582 169 Y HN 0.696 nan 8.280 nan 0.000 0.563 170 N N -1.845 116.902 118.700 0.079 0.000 2.082 170 N HA 0.077 4.817 4.740 0.000 0.000 0.228 170 N C -0.650 174.889 175.510 0.048 0.000 1.341 170 N CA 0.211 53.291 53.050 0.050 0.000 0.873 170 N CB 0.203 38.699 38.487 0.016 0.000 1.137 170 N HN 0.033 nan 8.380 nan 0.000 0.505 171 S N 1.005 116.768 115.700 0.106 0.000 2.480 171 S HA 0.312 4.782 4.470 0.000 0.000 0.286 171 S C -0.191 174.446 174.600 0.060 0.000 1.180 171 S CA -0.739 57.541 58.200 0.134 0.000 1.075 171 S CB 2.008 65.423 63.200 0.358 0.000 0.996 171 S HN 0.229 nan 8.310 nan 0.000 0.487 172 R N 2.378 122.843 120.500 -0.057 0.000 2.308 172 R HA 0.241 4.581 4.340 0.000 0.000 0.305 172 R C -0.800 175.438 176.300 -0.104 0.000 1.053 172 R CA -0.451 55.606 56.100 -0.072 0.000 0.957 172 R CB 0.324 30.530 30.300 -0.157 0.000 1.022 172 R HN 0.600 nan 8.270 nan 0.000 0.461 173 F N 4.220 124.095 119.950 -0.125 0.000 2.495 173 F HA 0.075 4.602 4.527 0.000 0.000 0.365 173 F C 0.655 176.368 175.800 -0.145 0.000 1.090 173 F CA 0.371 58.286 58.000 -0.142 0.000 1.235 173 F CB 0.929 39.879 39.000 -0.084 0.000 1.119 173 F HN 0.645 nan 8.300 nan 0.000 0.562 174 E N 2.381 121.905 120.200 -1.127 0.000 2.279 174 E HA 0.176 4.526 4.350 0.000 0.000 0.199 174 E C -0.190 175.913 176.600 -0.828 0.000 0.893 174 E CA 0.252 56.222 56.400 -0.717 0.000 0.978 174 E CB 0.675 30.120 29.700 -0.425 0.000 0.964 174 E HN 0.484 nan 8.360 nan 0.000 0.486 175 S N -0.202 114.822 115.700 -1.126 0.000 2.565 175 S HA 0.308 4.778 4.470 0.000 0.000 0.274 175 S C -1.204 173.193 174.600 -0.338 0.000 1.144 175 S CA -0.611 57.281 58.200 -0.514 0.000 0.849 175 S CB 1.718 64.757 63.200 -0.269 0.000 1.103 175 S HN -0.064 nan 8.310 nan 0.000 0.455 176 V N 2.491 122.412 119.914 0.010 0.000 2.508 176 V HA 0.733 4.853 4.120 0.000 0.000 0.281 176 V C 0.402 176.429 176.094 -0.111 0.000 1.041 176 V CA 0.410 62.732 62.300 0.035 0.000 1.016 176 V CB 0.279 32.157 31.823 0.092 0.000 0.984 176 V HN 1.035 nan 8.190 nan 0.000 0.478 177 A N 5.431 128.178 122.820 -0.122 0.000 2.582 177 A HA 0.582 4.902 4.320 0.000 0.000 0.297 177 A C -0.398 177.140 177.584 -0.076 0.000 1.059 177 A CA -0.706 51.195 52.037 -0.226 0.000 0.705 177 A CB 1.033 19.911 19.000 -0.205 0.000 1.279 177 A HN 1.009 nan 8.150 nan 0.000 0.404 178 W N 1.263 122.567 121.300 0.005 0.000 3.005 178 W HA 0.566 5.226 4.660 0.000 0.000 0.374 178 W C -0.028 176.516 176.519 0.041 0.000 1.076 178 W CA 0.266 57.624 57.345 0.021 0.000 1.794 178 W CB 0.229 29.700 29.460 0.019 0.000 1.113 178 W HN 0.928 nan 8.180 nan 0.000 0.584 179 S N 0.877 116.654 115.700 0.128 0.000 2.542 179 S HA 0.689 5.159 4.470 0.000 0.000 0.276 179 S C -1.201 173.394 174.600 -0.008 0.000 1.148 179 S CA 0.019 58.308 58.200 0.149 0.000 0.886 179 S CB 1.248 64.600 63.200 0.253 0.000 1.109 179 S HN 0.417 nan 8.310 nan 0.000 0.458 180 A N 2.080 124.928 122.820 0.046 0.000 2.599 180 A HA 0.950 5.270 4.320 0.000 0.000 0.290 180 A C -0.647 176.916 177.584 -0.036 0.000 1.101 180 A CA -0.367 51.675 52.037 0.009 0.000 0.674 180 A CB 1.365 20.401 19.000 0.059 0.000 1.277 180 A HN 1.425 nan 8.150 nan 0.000 0.419 181 S N -1.228 114.432 115.700 -0.065 0.000 2.596 181 S HA 0.913 5.383 4.470 0.000 0.000 0.270 181 S C -1.150 173.407 174.600 -0.071 0.000 1.155 181 S CA 0.327 58.412 58.200 -0.191 0.000 0.827 181 S CB 1.626 64.748 63.200 -0.130 0.000 1.130 181 S HN 2.592 nan 8.310 nan 0.000 0.467 182 A N 0.702 123.479 122.820 -0.071 0.000 2.608 182 A HA 0.842 5.162 4.320 0.000 0.000 0.292 182 A C -0.821 176.840 177.584 0.129 0.000 1.066 182 A CA -0.220 51.769 52.037 -0.080 0.000 0.676 182 A CB 0.499 19.104 19.000 -0.658 0.000 1.277 182 A HN 2.227 nan 8.150 nan 0.000 0.413 183 c N -0.599 118.178 118.600 0.296 0.000 3.303 183 c HA 0.818 5.388 4.570 0.000 0.000 0.340 183 c C -0.860 173.364 174.090 0.223 0.000 1.274 183 c CA -0.756 55.786 56.329 0.354 0.000 1.234 183 c CB 0.476 43.123 42.510 0.229 0.000 1.532 183 c HN 1.352 nan 8.230 nan 0.000 0.483 184 H N 0.739 119.691 119.070 -0.198 0.000 2.466 184 H HA 0.547 5.103 4.556 0.000 0.000 0.338 184 H C 0.532 175.733 175.328 -0.211 0.000 1.091 184 H CA 0.095 55.830 56.048 -0.521 0.000 1.207 184 H CB 1.450 30.480 29.762 -1.220 0.000 1.466 184 H HN 0.833 nan 8.280 nan 0.000 0.493 185 D N 2.653 122.918 120.400 -0.225 0.000 2.339 185 D HA 0.133 4.773 4.640 0.000 0.000 0.217 185 D C 1.462 177.756 176.300 -0.010 0.000 1.050 185 D CA 0.617 54.592 54.000 -0.041 0.000 0.856 185 D CB 0.373 41.175 40.800 0.002 0.000 0.922 185 D HN 0.860 nan 8.370 nan 0.000 0.518 186 G N -0.860 107.998 108.800 0.097 0.000 2.284 186 G HA2 -0.295 3.665 3.960 0.000 0.000 0.216 186 G HA3 -0.295 3.665 3.960 0.000 0.000 0.216 186 G C 1.185 175.972 174.900 -0.189 0.000 1.009 186 G CA 0.432 45.503 45.100 -0.049 0.000 0.625 186 G HN 0.389 nan 8.290 nan 0.000 0.501 187 T N 0.087 114.537 114.554 -0.175 0.000 3.111 187 T HA 0.505 4.855 4.350 0.000 0.000 0.236 187 T C 0.968 175.507 174.700 -0.269 0.000 0.984 187 T CA 1.677 63.696 62.100 -0.134 0.000 1.195 187 T CB 0.223 69.073 68.868 -0.030 0.000 0.929 187 T HN 1.230 nan 8.240 nan 0.000 0.431 188 S N -1.005 114.253 115.700 -0.737 0.000 2.688 188 S HA 0.567 5.037 4.470 0.000 0.000 0.275 188 S C -1.970 171.946 174.600 -1.140 0.000 1.175 188 S CA -1.273 56.380 58.200 -0.911 0.000 0.818 188 S CB 0.837 63.660 63.200 -0.628 0.000 1.157 188 S HN 0.400 nan 8.310 nan 0.000 0.482 189 W N 1.100 122.103 121.300 -0.494 0.000 2.238 189 W HA 0.545 5.205 4.660 0.000 0.000 0.321 189 W C -0.170 176.232 176.519 -0.194 0.000 1.293 189 W CA -0.181 57.051 57.345 -0.188 0.000 1.204 189 W CB 0.678 30.178 29.460 0.067 0.000 1.167 189 W HN 0.525 nan 8.180 nan 0.000 0.553 190 L N 5.034 126.398 121.223 0.234 0.000 2.287 190 L HA 0.630 4.970 4.340 0.000 0.000 0.287 190 L C 0.061 177.033 176.870 0.170 0.000 1.022 190 L CA -0.183 54.783 54.840 0.210 0.000 0.814 190 L CB 0.929 43.106 42.059 0.197 0.000 1.217 190 L HN 0.386 nan 8.230 nan 0.000 0.420 191 T N 2.945 117.556 114.554 0.095 0.000 2.856 191 T HA 0.744 5.094 4.350 0.000 0.000 0.283 191 T C -0.263 174.422 174.700 -0.025 0.000 1.008 191 T CA -0.532 61.572 62.100 0.006 0.000 0.997 191 T CB 1.318 70.170 68.868 -0.025 0.000 0.992 191 T HN 0.493 nan 8.240 nan 0.000 0.454 192 I N 1.890 122.425 120.570 -0.058 0.000 2.439 192 I HA 0.577 4.747 4.170 0.000 0.000 0.283 192 I C 0.311 176.363 176.117 -0.108 0.000 1.023 192 I CA -0.780 60.469 61.300 -0.084 0.000 1.100 192 I CB 1.808 39.756 38.000 -0.086 0.000 1.238 192 I HN 0.980 nan 8.210 nan 0.000 0.445 193 G N 7.146 115.862 108.800 -0.139 0.000 2.609 193 G HA2 0.749 4.709 3.960 0.000 0.000 0.308 193 G HA3 0.749 4.709 3.960 0.000 0.000 0.308 193 G C -0.910 173.834 174.900 -0.260 0.000 1.369 193 G CA -0.400 44.589 45.100 -0.185 0.000 0.958 193 G HN 0.447 nan 8.290 nan 0.000 0.499 194 I N 1.868 122.205 120.570 -0.389 0.000 2.354 194 I HA 0.515 4.685 4.170 0.000 0.000 0.292 194 I C 0.380 175.884 176.117 -1.021 0.000 0.989 194 I CA -0.240 60.694 61.300 -0.610 0.000 1.188 194 I CB 1.873 39.474 38.000 -0.664 0.000 1.342 194 I HN 0.465 nan 8.210 nan 0.000 0.457 195 S N 3.294 118.542 115.700 -0.753 0.000 2.806 195 S HA 0.969 5.439 4.470 0.000 0.000 0.306 195 S C -0.327 174.151 174.600 -0.203 0.000 1.167 195 S CA 0.179 57.973 58.200 -0.676 0.000 0.847 195 S CB 1.771 64.792 63.200 -0.297 0.000 1.216 195 S HN 1.131 nan 8.310 nan 0.000 0.532 196 G N 1.359 110.233 108.800 0.123 0.000 2.549 196 G HA2 0.008 3.968 3.960 0.000 0.000 0.404 196 G HA3 0.008 3.968 3.960 0.000 0.000 0.404 196 G C -3.427 171.678 174.900 0.342 0.000 1.292 196 G CA -0.613 44.595 45.100 0.180 0.000 0.935 196 G HN 0.682 nan 8.290 nan 0.000 0.512 197 P HA 0.370 nan 4.420 nan 0.000 0.277 197 P C 0.214 177.602 177.300 0.146 0.000 1.240 197 P CA -0.325 62.855 63.100 0.133 0.000 0.798 197 P CB 0.621 32.362 31.700 0.069 0.000 0.979 198 D N 1.106 121.530 120.400 0.040 0.000 2.190 198 D HA -0.176 4.464 4.640 0.000 0.000 0.200 198 D C 1.186 177.499 176.300 0.022 0.000 0.992 198 D CA 1.558 55.556 54.000 -0.003 0.000 0.854 198 D CB -0.487 40.258 40.800 -0.091 0.000 0.936 198 D HN 0.515 nan 8.370 nan 0.000 0.462 199 N N -0.709 118.001 118.700 0.016 0.000 2.322 199 N HA 0.106 4.846 4.740 0.000 0.000 0.194 199 N C 0.776 176.294 175.510 0.014 0.000 1.126 199 N CA 0.441 53.491 53.050 0.001 0.000 0.845 199 N CB 0.505 38.987 38.487 -0.008 0.000 0.976 199 N HN 0.086 nan 8.380 nan 0.000 0.475 200 G N -1.173 107.653 108.800 0.044 0.000 5.648 200 G HA2 0.484 4.444 3.960 0.000 0.000 0.192 200 G HA3 0.484 4.444 3.960 0.000 0.000 0.192 200 G C -0.260 174.679 174.900 0.065 0.000 0.694 200 G CA -0.076 45.050 45.100 0.043 0.000 0.654 200 G HN 0.478 nan 8.290 nan 0.000 0.324 201 A N 0.012 122.896 122.820 0.107 0.000 2.507 201 A HA 0.591 4.911 4.320 0.000 0.000 0.235 201 A C 0.375 177.962 177.584 0.004 0.000 1.070 201 A CA 0.450 52.550 52.037 0.105 0.000 0.768 201 A CB 1.107 20.241 19.000 0.223 0.000 1.011 201 A HN 1.564 nan 8.150 nan 0.000 0.502 202 V N 1.176 121.052 119.914 -0.063 0.000 2.638 202 V HA 0.727 4.847 4.120 0.000 0.000 0.306 202 V C 0.122 176.132 176.094 -0.141 0.000 1.052 202 V CA -0.139 62.120 62.300 -0.069 0.000 0.885 202 V CB 1.433 33.234 31.823 -0.036 0.000 0.999 202 V HN 1.687 nan 8.190 nan 0.000 0.424 203 A N 6.116 128.859 122.820 -0.128 0.000 2.354 203 A HA 0.675 4.995 4.320 0.000 0.000 0.281 203 A C -0.251 177.255 177.584 -0.129 0.000 1.174 203 A CA -0.322 51.617 52.037 -0.162 0.000 0.828 203 A CB 0.541 19.438 19.000 -0.172 0.000 1.099 203 A HN 1.270 nan 8.150 nan 0.000 0.516 204 V N 5.081 124.919 119.914 -0.126 0.000 2.385 204 V HA 0.230 4.350 4.120 0.000 0.000 0.269 204 V C 0.096 176.143 176.094 -0.078 0.000 1.043 204 V CA -0.157 62.091 62.300 -0.086 0.000 0.906 204 V CB 0.677 32.459 31.823 -0.069 0.000 0.995 204 V HN 0.697 nan 8.190 nan 0.000 0.467 205 L N 5.645 126.831 121.223 -0.061 0.000 2.289 205 L HA 0.612 4.952 4.340 0.000 0.000 0.285 205 L C -0.017 176.856 176.870 0.005 0.000 1.049 205 L CA -0.547 54.270 54.840 -0.039 0.000 0.804 205 L CB 1.100 43.129 42.059 -0.050 0.000 1.195 205 L HN 0.550 nan 8.230 nan 0.000 0.428 206 K N 3.170 123.591 120.400 0.036 0.000 2.324 206 K HA 0.415 4.735 4.320 0.000 0.000 0.253 206 K C -1.589 175.105 176.600 0.157 0.000 0.932 206 K CA -0.699 55.634 56.287 0.077 0.000 0.799 206 K CB 2.771 35.299 32.500 0.047 0.000 1.154 206 K HN 0.393 nan 8.250 nan 0.000 0.425 207 Y N 2.844 123.154 120.300 0.017 0.000 2.334 207 Y HA 0.087 4.637 4.550 0.000 0.000 0.336 207 Y C 0.309 176.235 175.900 0.045 0.000 0.960 207 Y CA -0.251 57.863 58.100 0.023 0.000 1.164 207 Y CB 0.865 39.320 38.460 -0.008 0.000 1.155 207 Y HN 0.835 nan 8.280 nan 0.000 0.478 208 N N 4.066 122.651 118.700 -0.191 0.000 2.725 208 N HA -0.218 4.522 4.740 0.000 0.000 0.249 208 N C 0.704 176.229 175.510 0.025 0.000 1.103 208 N CA 1.716 54.711 53.050 -0.092 0.000 0.707 208 N CB -1.181 37.222 38.487 -0.141 0.000 1.043 208 N HN 1.315 nan 8.380 nan 0.000 0.553 209 G N -1.154 107.676 108.800 0.050 0.000 2.225 209 G HA2 -0.308 3.652 3.960 0.000 0.000 0.254 209 G HA3 -0.308 3.652 3.960 0.000 0.000 0.254 209 G C 0.313 175.253 174.900 0.066 0.000 0.988 209 G CA 0.467 45.602 45.100 0.058 0.000 0.625 209 G HN 1.144 nan 8.290 nan 0.000 0.527 210 I N -0.212 120.402 120.570 0.074 0.000 2.359 210 I HA 0.673 4.843 4.170 0.000 0.000 0.294 210 I C 0.699 176.859 176.117 0.071 0.000 0.987 210 I CA -1.302 60.040 61.300 0.070 0.000 1.225 210 I CB 1.015 39.055 38.000 0.067 0.000 1.366 210 I HN 0.044 nan 8.210 nan 0.000 0.466 211 I N 6.018 126.618 120.570 0.051 0.000 2.752 211 I HA -0.060 4.110 4.170 0.000 0.000 0.289 211 I C 1.304 177.441 176.117 0.033 0.000 1.197 211 I CA 0.573 61.895 61.300 0.036 0.000 1.432 211 I CB 0.945 38.958 38.000 0.021 0.000 1.359 211 I HN 0.837 nan 8.210 nan 0.000 0.571 212 T N -0.525 114.044 114.554 0.025 0.000 2.975 212 T HA 0.265 4.615 4.350 0.000 0.000 0.261 212 T C 0.054 174.743 174.700 -0.018 0.000 0.984 212 T CA -0.287 61.817 62.100 0.007 0.000 0.911 212 T CB 0.508 69.381 68.868 0.007 0.000 1.127 212 T HN 0.613 nan 8.240 nan 0.000 0.514 213 D N -0.791 119.596 120.400 -0.021 0.000 2.764 213 D HA 0.478 5.118 4.640 0.000 0.000 0.293 213 D C -1.754 174.522 176.300 -0.041 0.000 1.287 213 D CA -0.102 53.878 54.000 -0.034 0.000 0.768 213 D CB 1.739 42.510 40.800 -0.048 0.000 1.288 213 D HN -0.014 nan 8.370 nan 0.000 0.426 214 T N 0.661 115.188 114.554 -0.044 0.000 2.923 214 T HA 0.675 5.025 4.350 0.000 0.000 0.311 214 T C -0.956 173.714 174.700 -0.050 0.000 1.183 214 T CA -0.391 61.680 62.100 -0.049 0.000 1.020 214 T CB 0.929 69.780 68.868 -0.028 0.000 1.165 214 T HN 0.247 nan 8.240 nan 0.000 0.482 215 I N 3.436 123.968 120.570 -0.064 0.000 2.468 215 I HA 0.367 4.537 4.170 0.000 0.000 0.285 215 I C -0.247 175.889 176.117 0.032 0.000 1.039 215 I CA -1.026 60.255 61.300 -0.031 0.000 1.074 215 I CB 1.947 39.851 38.000 -0.160 0.000 1.228 215 I HN 0.485 nan 8.210 nan 0.000 0.436 216 K N 3.760 124.216 120.400 0.094 0.000 2.143 216 K HA 0.460 4.780 4.320 0.000 0.000 0.272 216 K C 0.157 176.877 176.600 0.200 0.000 1.001 216 K CA -0.591 55.759 56.287 0.105 0.000 0.915 216 K CB 1.678 34.230 32.500 0.086 0.000 1.047 216 K HN 0.423 nan 8.250 nan 0.000 0.458 217 S N 2.142 117.906 115.700 0.106 0.000 2.810 217 S HA -0.117 4.353 4.470 0.000 0.000 0.329 217 S C 0.200 174.856 174.600 0.093 0.000 1.231 217 S CA -0.106 58.097 58.200 0.006 0.000 1.042 217 S CB -0.115 63.054 63.200 -0.053 0.000 0.756 217 S HN 0.836 nan 8.310 nan 0.000 0.504 218 W N 5.508 126.828 121.300 0.033 0.000 3.220 218 W HA 0.505 5.165 4.660 0.000 0.000 0.328 218 W C 1.074 177.594 176.519 0.002 0.000 1.205 218 W CA -0.625 56.731 57.345 0.018 0.000 1.773 218 W CB 0.252 29.726 29.460 0.022 0.000 1.086 218 W HN 0.492 nan 8.180 nan 0.000 0.622 219 R N 1.070 121.336 120.500 -0.390 0.000 2.549 219 R HA 0.070 4.410 4.340 0.000 0.000 0.344 219 R C 0.070 176.263 176.300 -0.179 0.000 0.979 219 R CA -0.006 55.938 56.100 -0.260 0.000 1.140 219 R CB -0.698 29.376 30.300 -0.376 0.000 1.377 219 R HN 0.115 nan 8.270 nan 0.000 0.541 220 N N 1.638 120.248 118.700 -0.150 0.000 2.708 220 N HA -0.214 4.526 4.740 0.000 0.000 0.249 220 N C -0.460 174.995 175.510 -0.091 0.000 1.097 220 N CA 0.956 53.955 53.050 -0.086 0.000 0.710 220 N CB -1.300 37.159 38.487 -0.047 0.000 1.032 220 N HN 0.234 nan 8.380 nan 0.000 0.551 221 N N 0.695 119.314 118.700 -0.135 0.000 2.752 221 N HA 0.308 5.048 4.740 0.000 0.000 0.260 221 N C -0.224 175.233 175.510 -0.087 0.000 1.562 221 N CA -0.397 52.590 53.050 -0.106 0.000 0.788 221 N CB -0.233 38.184 38.487 -0.117 0.000 1.192 221 N HN 0.276 nan 8.380 nan 0.000 0.503 222 I N 0.361 120.914 120.570 -0.028 0.000 6.793 222 I HA -0.318 3.852 4.170 0.000 0.000 0.126 222 I C -0.111 176.068 176.117 0.104 0.000 1.828 222 I CA -0.092 61.242 61.300 0.057 0.000 2.046 222 I CB -0.969 37.019 38.000 -0.022 0.000 3.541 222 I HN 0.304 nan 8.210 nan 0.000 0.172 223 L N 5.159 126.417 121.223 0.059 0.000 2.678 223 L HA 0.103 4.443 4.340 0.000 0.000 0.285 223 L C 0.888 177.851 176.870 0.155 0.000 1.233 223 L CA 1.152 55.988 54.840 -0.007 0.000 0.920 223 L CB 0.109 42.142 42.059 -0.044 0.000 1.176 223 L HN 0.553 nan 8.230 nan 0.000 0.495 224 R N 2.453 123.028 120.500 0.126 0.000 2.710 224 R HA 0.705 5.045 4.340 0.000 0.000 0.270 224 R C -0.926 175.466 176.300 0.153 0.000 1.021 224 R CA -0.713 55.502 56.100 0.193 0.000 0.889 224 R CB 1.418 31.876 30.300 0.263 0.000 1.243 224 R HN 0.548 nan 8.270 nan 0.000 0.464 225 T N -1.186 113.450 114.554 0.137 0.000 2.565 225 T HA 0.174 4.524 4.350 0.000 0.000 0.266 225 T C 0.515 175.284 174.700 0.114 0.000 0.905 225 T CA -0.369 61.800 62.100 0.116 0.000 1.122 225 T CB 1.432 70.331 68.868 0.051 0.000 1.437 225 T HN 0.656 nan 8.240 nan 0.000 0.506 226 Q N 0.259 120.099 119.800 0.067 0.000 2.124 226 Q HA -0.038 4.302 4.340 0.000 0.000 0.202 226 Q C -0.127 175.910 176.000 0.062 0.000 0.977 226 Q CA 1.337 57.175 55.803 0.057 0.000 0.850 226 Q CB -0.005 28.738 28.738 0.009 0.000 0.901 226 Q HN 0.623 nan 8.270 nan 0.000 0.429 227 E N 0.049 120.251 120.200 0.004 0.000 2.586 227 E HA -0.185 4.165 4.350 0.000 0.000 0.259 227 E C -0.410 176.149 176.600 -0.069 0.000 1.107 227 E CA 1.182 57.622 56.400 0.067 0.000 0.754 227 E CB -2.233 27.678 29.700 0.351 0.000 1.335 227 E HN 0.451 nan 8.360 nan 0.000 0.411 228 S N -1.562 113.823 115.700 -0.524 0.000 2.636 228 S HA 0.405 4.875 4.470 0.000 0.000 0.268 228 S C -0.596 173.596 174.600 -0.680 0.000 1.159 228 S CA -0.572 57.293 58.200 -0.559 0.000 0.815 228 S CB 1.629 65.001 63.200 0.287 0.000 1.130 228 S HN 0.235 nan 8.310 nan 0.000 0.471 229 E N 0.465 120.576 120.200 -0.148 0.000 2.384 229 E HA 0.409 4.759 4.350 0.000 0.000 0.266 229 E C 0.698 177.364 176.600 0.111 0.000 1.012 229 E CA -0.726 55.727 56.400 0.088 0.000 0.901 229 E CB -0.110 29.828 29.700 0.397 0.000 0.967 229 E HN 0.824 nan 8.360 nan 0.000 0.435 230 c N 1.915 120.581 118.600 0.111 0.000 2.640 230 c HA 0.737 5.307 4.570 0.000 0.000 0.330 230 c C 0.601 174.826 174.090 0.225 0.000 1.416 230 c CA -0.476 55.952 56.329 0.164 0.000 2.396 230 c CB -0.171 42.425 42.510 0.144 0.000 2.330 230 c HN 0.838 nan 8.230 nan 0.000 0.704 231 A N -0.486 122.492 122.820 0.265 0.000 2.331 231 A HA 0.672 4.992 4.320 0.000 0.000 0.320 231 A C -0.646 177.137 177.584 0.333 0.000 1.138 231 A CA -0.315 51.886 52.037 0.274 0.000 0.790 231 A CB 0.475 19.604 19.000 0.214 0.000 1.206 231 A HN 1.045 nan 8.150 nan 0.000 0.470 232 c N 1.672 120.426 118.600 0.258 0.000 2.417 232 c HA 0.791 5.361 4.570 0.000 0.000 0.324 232 c C -0.187 174.038 174.090 0.225 0.000 1.240 232 c CA -0.413 56.057 56.329 0.235 0.000 1.632 232 c CB 0.916 43.512 42.510 0.144 0.000 2.241 232 c HN 0.663 nan 8.230 nan 0.000 0.499 233 V N 3.544 123.617 119.914 0.265 0.000 2.668 233 V HA 0.451 4.571 4.120 0.000 0.000 0.304 233 V C 0.122 176.316 176.094 0.166 0.000 1.071 233 V CA -0.460 61.962 62.300 0.202 0.000 0.894 233 V CB 1.722 33.672 31.823 0.210 0.000 1.008 233 V HN 0.954 nan 8.190 nan 0.000 0.425 234 N N 3.386 122.146 118.700 0.101 0.000 2.721 234 N HA -0.209 4.531 4.740 0.000 0.000 0.249 234 N C 1.021 176.564 175.510 0.054 0.000 1.072 234 N CA 2.012 55.105 53.050 0.071 0.000 0.710 234 N CB -0.973 37.561 38.487 0.077 0.000 0.993 234 N HN 1.964 nan 8.380 nan 0.000 0.547 235 G N -2.832 105.994 108.800 0.044 0.000 2.143 235 G HA2 -0.242 3.718 3.960 0.000 0.000 0.249 235 G HA3 -0.242 3.718 3.960 0.000 0.000 0.249 235 G C -0.076 174.807 174.900 -0.029 0.000 0.981 235 G CA 0.494 45.598 45.100 0.007 0.000 0.665 235 G HN 0.785 nan 8.290 nan 0.000 0.528 236 S N -0.872 114.818 115.700 -0.016 0.000 2.503 236 S HA 0.712 5.182 4.470 0.000 0.000 0.301 236 S C -0.017 174.428 174.600 -0.259 0.000 1.087 236 S CA -0.396 57.697 58.200 -0.179 0.000 1.042 236 S CB 2.343 65.434 63.200 -0.182 0.000 1.043 236 S HN 0.572 nan 8.310 nan 0.000 0.489 237 c N 2.615 120.954 118.600 -0.434 0.000 2.493 237 c HA 0.780 5.350 4.570 0.000 0.000 0.326 237 c C -0.935 172.867 174.090 -0.479 0.000 1.200 237 c CA -0.795 55.380 56.329 -0.257 0.000 1.739 237 c CB -0.025 42.455 42.510 -0.050 0.000 2.300 237 c HN 0.826 nan 8.230 nan 0.000 0.500 238 F N 0.867 120.916 119.950 0.165 0.000 2.556 238 F HA 0.690 5.217 4.527 0.000 0.000 0.314 238 F C 0.412 176.344 175.800 0.221 0.000 1.106 238 F CA -0.373 57.763 58.000 0.226 0.000 0.911 238 F CB 2.017 41.258 39.000 0.401 0.000 1.190 238 F HN 0.528 nan 8.300 nan 0.000 0.448 239 T N 1.310 116.087 114.554 0.371 0.000 2.812 239 T HA 0.830 5.180 4.350 0.000 0.000 0.294 239 T C -1.849 173.033 174.700 0.305 0.000 1.159 239 T CA -0.526 61.746 62.100 0.286 0.000 1.008 239 T CB 1.684 70.650 68.868 0.164 0.000 1.289 239 T HN 0.349 nan 8.240 nan 0.000 0.514 240 V N 2.675 122.743 119.914 0.256 0.000 2.709 240 V HA 0.649 4.769 4.120 0.000 0.000 0.308 240 V C -0.520 175.743 176.094 0.282 0.000 1.062 240 V CA -0.708 61.739 62.300 0.245 0.000 0.901 240 V CB 1.801 33.726 31.823 0.170 0.000 1.003 240 V HN 0.848 nan 8.190 nan 0.000 0.425 241 M N 2.424 122.261 119.600 0.395 0.000 2.591 241 M HA 0.609 5.089 4.480 0.000 0.000 0.306 241 M C -0.741 175.833 176.300 0.457 0.000 1.190 241 M CA -0.445 55.104 55.300 0.415 0.000 0.889 241 M CB 2.792 35.697 32.600 0.507 0.000 1.728 241 M HN 0.560 nan 8.290 nan 0.000 0.458 242 T N 0.438 115.180 114.554 0.313 0.000 2.887 242 T HA 0.525 4.875 4.350 0.000 0.000 0.288 242 T C -1.526 173.138 174.700 -0.059 0.000 1.021 242 T CA -0.552 61.682 62.100 0.224 0.000 1.000 242 T CB 1.759 70.778 68.868 0.252 0.000 1.034 242 T HN 0.543 nan 8.240 nan 0.000 0.467 243 D N 0.215 120.445 120.400 -0.283 0.000 2.964 243 D HA 0.636 5.276 4.640 0.000 0.000 0.234 243 D C -0.028 176.058 176.300 -0.356 0.000 1.223 243 D CA 0.422 54.116 54.000 -0.510 0.000 0.889 243 D CB 1.776 41.813 40.800 -1.271 0.000 1.609 243 D HN 0.956 nan 8.370 nan 0.000 0.523 244 G N 2.700 111.362 108.800 -0.231 0.000 2.331 244 G HA2 0.037 3.997 3.960 0.000 0.000 0.402 244 G HA3 0.037 3.997 3.960 0.000 0.000 0.402 244 G C -3.005 171.850 174.900 -0.075 0.000 1.275 244 G CA -0.989 44.014 45.100 -0.163 0.000 1.003 244 G HN 0.405 nan 8.290 nan 0.000 0.500 245 P HA 0.279 nan 4.420 nan 0.000 0.271 245 P C 0.944 178.280 177.300 0.061 0.000 1.216 245 P CA 0.462 63.533 63.100 -0.049 0.000 0.776 245 P CB 1.211 32.833 31.700 -0.132 0.000 0.881 246 S N 0.728 116.465 115.700 0.061 0.000 2.603 246 S HA -0.029 4.441 4.470 0.000 0.000 0.220 246 S C 1.230 175.770 174.600 -0.101 0.000 0.967 246 S CA 0.465 58.736 58.200 0.118 0.000 0.920 246 S CB -0.731 62.548 63.200 0.132 0.000 0.773 246 S HN 0.338 nan 8.310 nan 0.000 0.529 247 N N 1.230 119.838 118.700 -0.153 0.000 2.236 247 N HA 0.358 5.098 4.740 0.000 0.000 0.196 247 N C 0.429 175.632 175.510 -0.512 0.000 1.114 247 N CA 0.592 53.523 53.050 -0.200 0.000 0.859 247 N CB 1.000 39.410 38.487 -0.127 0.000 0.982 247 N HN 0.600 nan 8.380 nan 0.000 0.493 248 G N -1.146 107.126 108.800 -0.880 0.000 2.435 248 G HA2 0.099 4.059 3.960 0.000 0.000 0.296 248 G HA3 0.099 4.059 3.960 0.000 0.000 0.296 248 G C -1.624 172.466 174.900 -1.350 0.000 1.240 248 G CA -0.580 43.460 45.100 -1.768 0.000 0.872 248 G HN -0.071 nan 8.290 nan 0.000 0.480 249 Q N 0.561 119.657 119.800 -1.174 0.000 2.274 249 Q HA 0.520 4.860 4.340 0.000 0.000 0.280 249 Q C 0.311 176.188 176.000 -0.206 0.000 1.047 249 Q CA 0.616 56.157 55.803 -0.437 0.000 0.907 249 Q CB 1.082 29.707 28.738 -0.189 0.000 1.171 249 Q HN 0.889 nan 8.270 nan 0.000 0.381 250 A N 2.465 125.217 122.820 -0.114 0.000 2.470 250 A HA 0.690 5.010 4.320 0.000 0.000 0.271 250 A C -0.793 176.324 177.584 -0.778 0.000 1.269 250 A CA -0.489 51.356 52.037 -0.321 0.000 0.828 250 A CB 1.676 20.574 19.000 -0.170 0.000 1.374 250 A HN 0.553 nan 8.150 nan 0.000 0.454 251 S N -0.874 114.423 115.700 -0.672 0.000 2.454 251 S HA 0.715 5.185 4.470 0.000 0.000 0.306 251 S C -1.716 172.637 174.600 -0.411 0.000 1.100 251 S CA -0.339 57.553 58.200 -0.514 0.000 1.087 251 S CB 0.149 63.392 63.200 0.073 0.000 1.019 251 S HN 0.433 nan 8.310 nan 0.000 0.480 252 Y N 2.820 123.231 120.300 0.184 0.000 2.350 252 Y HA 0.577 5.127 4.550 0.000 0.000 0.338 252 Y C 0.251 176.138 175.900 -0.020 0.000 0.961 252 Y CA -0.993 57.175 58.100 0.113 0.000 1.100 252 Y CB 1.574 40.039 38.460 0.008 0.000 1.179 252 Y HN 0.389 nan 8.280 nan 0.000 0.454 253 K N 3.873 124.347 120.400 0.124 0.000 2.371 253 K HA 0.620 4.940 4.320 0.000 0.000 0.251 253 K C -1.239 175.188 176.600 -0.288 0.000 0.934 253 K CA -0.785 55.341 56.287 -0.269 0.000 0.798 253 K CB 2.771 34.887 32.500 -0.640 0.000 1.204 253 K HN 0.615 nan 8.250 nan 0.000 0.427 254 I N 2.803 123.064 120.570 -0.515 0.000 2.392 254 I HA 0.342 4.512 4.170 0.000 0.000 0.295 254 I C -0.770 175.028 176.117 -0.531 0.000 0.985 254 I CA -0.640 60.396 61.300 -0.441 0.000 1.221 254 I CB 0.621 38.200 38.000 -0.703 0.000 1.366 254 I HN 0.340 nan 8.210 nan 0.000 0.467 255 F N 4.901 124.786 119.950 -0.109 0.000 2.495 255 F HA 0.472 4.999 4.527 0.000 0.000 0.327 255 F C 0.124 175.898 175.800 -0.044 0.000 1.103 255 F CA -0.766 57.184 58.000 -0.084 0.000 0.949 255 F CB 1.677 40.637 39.000 -0.067 0.000 1.142 255 F HN 0.283 nan 8.300 nan 0.000 0.457 256 K N 5.455 125.892 120.400 0.061 0.000 2.274 256 K HA 0.742 5.062 4.320 0.000 0.000 0.262 256 K C -1.167 175.327 176.600 -0.176 0.000 0.961 256 K CA -0.601 55.580 56.287 -0.177 0.000 0.833 256 K CB 1.037 33.494 32.500 -0.071 0.000 1.102 256 K HN 0.815 nan 8.250 nan 0.000 0.436 257 M N 1.575 120.996 119.600 -0.298 0.000 2.501 257 M HA 0.495 4.975 4.480 0.000 0.000 0.293 257 M C -1.476 174.687 176.300 -0.229 0.000 1.192 257 M CA -0.859 54.326 55.300 -0.193 0.000 0.886 257 M CB 2.350 34.877 32.600 -0.121 0.000 1.710 257 M HN 0.449 nan 8.290 nan 0.000 0.457 258 E N 1.012 121.093 120.200 -0.199 0.000 2.256 258 E HA 0.388 4.738 4.350 0.000 0.000 0.268 258 E C -1.238 175.165 176.600 -0.328 0.000 0.877 258 E CA -0.928 55.337 56.400 -0.225 0.000 0.757 258 E CB 2.249 31.845 29.700 -0.173 0.000 1.183 258 E HN 0.723 nan 8.360 nan 0.000 0.418 259 K N 1.347 121.414 120.400 -0.554 0.000 3.012 259 K HA -0.292 4.028 4.320 0.000 0.000 0.259 259 K C 0.653 176.783 176.600 -0.784 0.000 0.989 259 K CA 0.643 56.215 56.287 -1.192 0.000 0.728 259 K CB -1.542 30.471 32.500 -0.811 0.000 1.260 259 K HN 1.100 nan 8.250 nan 0.000 0.480 260 G N 0.275 108.848 108.800 -0.378 0.000 2.162 260 G HA2 -0.380 3.580 3.960 0.000 0.000 0.260 260 G HA3 -0.380 3.580 3.960 0.000 0.000 0.260 260 G C -0.085 174.751 174.900 -0.107 0.000 0.976 260 G CA 0.818 45.856 45.100 -0.104 0.000 0.655 260 G HN 0.417 nan 8.290 nan 0.000 0.533 261 K N 0.568 120.880 120.400 -0.147 0.000 2.244 261 K HA 0.594 4.914 4.320 0.000 0.000 0.260 261 K C 0.515 177.063 176.600 -0.087 0.000 0.951 261 K CA -0.827 55.400 56.287 -0.101 0.000 0.826 261 K CB 1.578 34.019 32.500 -0.099 0.000 1.108 261 K HN 0.015 nan 8.250 nan 0.000 0.433 262 V N 5.402 125.285 119.914 -0.051 0.000 2.493 262 V HA -0.043 4.077 4.120 0.000 0.000 0.292 262 V C 1.163 177.242 176.094 -0.024 0.000 1.016 262 V CA 0.111 62.405 62.300 -0.010 0.000 1.097 262 V CB 0.770 32.632 31.823 0.064 0.000 0.947 262 V HN 0.757 nan 8.190 nan 0.000 0.479 263 V N 1.618 121.508 119.914 -0.040 0.000 3.645 263 V HA 0.486 4.606 4.120 0.000 0.000 0.275 263 V C 0.365 176.439 176.094 -0.034 0.000 1.356 263 V CA 0.402 62.676 62.300 -0.043 0.000 1.051 263 V CB -0.216 31.572 31.823 -0.059 0.000 0.828 263 V HN 0.808 nan 8.190 nan 0.000 0.441 264 K N 0.575 120.956 120.400 -0.031 0.000 2.598 264 K HA 0.592 4.912 4.320 0.000 0.000 0.271 264 K C -1.265 175.275 176.600 -0.100 0.000 0.947 264 K CA 0.385 56.641 56.287 -0.052 0.000 0.854 264 K CB 2.205 34.685 32.500 -0.032 0.000 1.401 264 K HN 0.466 nan 8.250 nan 0.000 0.415 265 S N 0.577 116.158 115.700 -0.198 0.000 2.579 265 S HA 0.788 5.258 4.470 0.000 0.000 0.272 265 S C -1.494 172.869 174.600 -0.395 0.000 1.141 265 S CA -0.707 57.239 58.200 -0.424 0.000 0.843 265 S CB 2.066 64.850 63.200 -0.693 0.000 1.122 265 S HN 0.263 nan 8.310 nan 0.000 0.468 266 V N 1.332 120.949 119.914 -0.494 0.000 2.733 266 V HA 0.482 4.602 4.120 0.000 0.000 0.306 266 V C -0.616 175.215 176.094 -0.438 0.000 1.084 266 V CA -0.593 61.487 62.300 -0.366 0.000 0.905 266 V CB 1.722 33.398 31.823 -0.244 0.000 1.010 266 V HN 1.042 nan 8.190 nan 0.000 0.424 267 E N 4.387 124.382 120.200 -0.342 0.000 2.229 267 E HA 0.428 4.778 4.350 0.000 0.000 0.283 267 E C -0.695 175.757 176.600 -0.246 0.000 1.030 267 E CA -0.518 55.706 56.400 -0.295 0.000 0.836 267 E CB 0.889 30.453 29.700 -0.227 0.000 1.068 267 E HN 0.585 nan 8.360 nan 0.000 0.401 268 L N 3.981 125.030 121.223 -0.289 0.000 2.455 268 L HA 0.042 4.382 4.340 0.000 0.000 0.272 268 L C 0.377 177.232 176.870 -0.024 0.000 1.174 268 L CA 0.042 54.672 54.840 -0.350 0.000 0.869 268 L CB 0.317 42.167 42.059 -0.348 0.000 1.130 268 L HN 0.634 nan 8.230 nan 0.000 0.474 269 D N 3.636 124.099 120.400 0.105 0.000 2.522 269 D HA 0.336 4.976 4.640 0.000 0.000 0.218 269 D C -0.092 176.260 176.300 0.086 0.000 1.149 269 D CA -0.088 53.981 54.000 0.115 0.000 0.981 269 D CB 0.618 41.492 40.800 0.123 0.000 1.041 269 D HN 0.531 nan 8.370 nan 0.000 0.518 270 A N 4.363 127.252 122.820 0.116 0.000 3.297 270 A HA 0.366 4.686 4.320 0.000 0.000 0.304 270 A C -2.475 175.204 177.584 0.158 0.000 0.963 270 A CA -1.110 50.942 52.037 0.024 0.000 0.935 270 A CB 0.383 19.487 19.000 0.174 0.000 1.093 270 A HN 0.302 nan 8.150 nan 0.000 0.480 271 P HA 0.019 nan 4.420 nan 0.000 0.265 271 P C 0.363 177.840 177.300 0.295 0.000 1.193 271 P CA 0.783 64.013 63.100 0.216 0.000 0.765 271 P CB 0.797 32.576 31.700 0.131 0.000 0.823 272 N N 0.166 119.163 118.700 0.494 0.000 2.967 272 N HA -0.194 4.546 4.740 0.000 0.000 0.218 272 N C -0.650 175.264 175.510 0.673 0.000 0.870 272 N CA 1.303 54.666 53.050 0.521 0.000 1.030 272 N CB -1.704 36.953 38.487 0.283 0.000 1.027 272 N HN 0.326 nan 8.380 nan 0.000 0.603 273 Y N 0.264 120.804 120.300 0.400 0.000 2.326 273 Y HA 0.570 5.120 4.550 0.000 0.000 0.324 273 Y C 0.678 176.803 175.900 0.374 0.000 1.291 273 Y CA -0.389 57.913 58.100 0.336 0.000 1.348 273 Y CB 0.826 39.399 38.460 0.189 0.000 1.294 273 Y HN 0.193 nan 8.280 nan 0.000 0.525 274 H N 0.334 119.439 119.070 0.057 0.000 3.017 274 H HA 0.415 4.971 4.556 0.000 0.000 0.340 274 H C -2.089 172.915 175.328 -0.540 0.000 1.014 274 H CA -0.556 55.456 56.048 -0.060 0.000 1.341 274 H CB 0.551 30.501 29.762 0.313 0.000 1.739 274 H HN 0.505 nan 8.280 nan 0.000 0.506 275 Y N 2.936 122.727 120.300 -0.848 0.000 2.335 275 Y HA 0.438 4.988 4.550 0.000 0.000 0.338 275 Y C 0.031 175.825 175.900 -0.176 0.000 0.977 275 Y CA -0.556 57.272 58.100 -0.452 0.000 1.114 275 Y CB 1.918 40.069 38.460 -0.515 0.000 1.182 275 Y HN 0.620 nan 8.280 nan 0.000 0.463 276 E N 0.971 121.248 120.200 0.129 0.000 2.356 276 E HA 0.336 4.686 4.350 0.000 0.000 0.275 276 E C -1.211 175.466 176.600 0.128 0.000 0.904 276 E CA -0.811 55.690 56.400 0.169 0.000 0.757 276 E CB 1.327 31.160 29.700 0.222 0.000 1.232 276 E HN 0.629 nan 8.360 nan 0.000 0.442 277 E N 0.540 120.821 120.200 0.136 0.000 2.210 277 E HA -0.248 4.102 4.350 0.000 0.000 0.201 277 E C -0.908 175.749 176.600 0.095 0.000 1.339 277 E CA 0.116 56.579 56.400 0.104 0.000 0.699 277 E CB -1.568 28.154 29.700 0.036 0.000 1.126 277 E HN 0.356 nan 8.360 nan 0.000 0.355 278 c N 1.278 119.956 118.600 0.130 0.000 2.642 278 c HA 0.129 4.699 4.570 0.000 0.000 0.420 278 c C 1.169 175.339 174.090 0.134 0.000 1.349 278 c CA -0.172 56.243 56.329 0.143 0.000 1.821 278 c CB 0.347 42.959 42.510 0.170 0.000 2.637 278 c HN 0.377 nan 8.230 nan 0.000 0.605 279 S N 2.443 118.227 115.700 0.139 0.000 2.420 279 S HA 0.360 4.830 4.470 0.000 0.000 0.313 279 S C -0.294 174.410 174.600 0.174 0.000 1.079 279 S CA -0.458 57.834 58.200 0.153 0.000 1.104 279 S CB 0.228 63.510 63.200 0.136 0.000 0.969 279 S HN 0.825 nan 8.310 nan 0.000 0.471 280 c N 3.960 122.667 118.600 0.178 0.000 2.411 280 c HA 0.824 5.394 4.570 0.000 0.000 0.330 280 c C -0.447 173.769 174.090 0.210 0.000 1.224 280 c CA -1.023 55.381 56.329 0.124 0.000 1.770 280 c CB -0.405 42.177 42.510 0.121 0.000 2.297 280 c HN 0.929 nan 8.230 nan 0.000 0.507 281 Y N 0.890 121.235 120.300 0.075 0.000 2.534 281 Y HA 0.749 5.299 4.550 0.000 0.000 0.345 281 Y C -3.200 172.717 175.900 0.030 0.000 1.031 281 Y CA -3.105 55.062 58.100 0.111 0.000 1.022 281 Y CB 0.680 39.270 38.460 0.216 0.000 1.292 281 Y HN 0.420 nan 8.280 nan 0.000 0.459 282 P HA 0.275 nan 4.420 nan 0.000 0.279 282 P C -1.177 176.198 177.300 0.126 0.000 1.239 282 P CA -0.224 62.908 63.100 0.054 0.000 0.789 282 P CB 1.085 32.848 31.700 0.104 0.000 0.933 283 N N 1.828 120.527 118.700 -0.002 0.000 2.655 283 N HA 0.364 5.104 4.740 0.000 0.000 0.277 283 N C -0.671 174.811 175.510 -0.046 0.000 1.177 283 N CA 0.003 53.064 53.050 0.018 0.000 0.882 283 N CB 0.501 39.025 38.487 0.062 0.000 1.481 283 N HN 0.503 nan 8.380 nan 0.000 0.547 284 A N 2.349 125.154 122.820 -0.025 0.000 2.791 284 A HA 0.095 4.415 4.320 0.000 0.000 0.292 284 A C 1.369 178.929 177.584 -0.040 0.000 1.487 284 A CA 1.858 53.876 52.037 -0.031 0.000 0.760 284 A CB -2.084 16.891 19.000 -0.042 0.000 1.031 284 A HN 2.116 nan 8.150 nan 0.000 0.503 285 G N -2.144 106.636 108.800 -0.033 0.000 2.148 285 G HA2 -0.164 3.796 3.960 0.000 0.000 0.254 285 G HA3 -0.164 3.796 3.960 0.000 0.000 0.254 285 G C -0.218 174.630 174.900 -0.086 0.000 0.981 285 G CA 1.018 46.100 45.100 -0.031 0.000 0.670 285 G HN 1.449 nan 8.290 nan 0.000 0.528 286 E N -1.152 118.960 120.200 -0.147 0.000 2.367 286 E HA 0.642 4.992 4.350 0.000 0.000 0.273 286 E C -0.990 175.374 176.600 -0.394 0.000 0.903 286 E CA -1.130 55.112 56.400 -0.262 0.000 0.764 286 E CB 1.733 31.308 29.700 -0.208 0.000 1.252 286 E HN 0.074 nan 8.360 nan 0.000 0.446 287 I N 1.129 121.295 120.570 -0.673 0.000 2.392 287 I HA 0.249 4.419 4.170 0.000 0.000 0.295 287 I C -0.106 175.512 176.117 -0.832 0.000 0.985 287 I CA -0.015 60.795 61.300 -0.816 0.000 1.221 287 I CB 1.816 39.117 38.000 -1.166 0.000 1.366 287 I HN 0.332 nan 8.210 nan 0.000 0.467 288 T N 4.742 118.833 114.554 -0.773 0.000 2.809 288 T HA 0.449 4.799 4.350 0.000 0.000 0.284 288 T C -0.976 173.467 174.700 -0.429 0.000 0.992 288 T CA -0.347 61.379 62.100 -0.623 0.000 0.957 288 T CB 0.686 69.079 68.868 -0.793 0.000 0.942 288 T HN 0.508 nan 8.240 nan 0.000 0.439 289 c N 3.497 122.058 118.600 -0.064 0.000 2.379 289 c HA 0.765 5.335 4.570 0.000 0.000 0.323 289 c C 0.118 174.360 174.090 0.255 0.000 1.262 289 c CA -0.826 55.565 56.329 0.102 0.000 1.581 289 c CB 0.576 43.185 42.510 0.165 0.000 2.221 289 c HN 0.683 nan 8.230 nan 0.000 0.497 290 V N 2.737 122.790 119.914 0.232 0.000 2.495 290 V HA 0.621 4.741 4.120 0.000 0.000 0.298 290 V C 0.087 176.269 176.094 0.147 0.000 1.031 290 V CA -0.155 62.285 62.300 0.233 0.000 0.871 290 V CB 1.216 33.168 31.823 0.215 0.000 0.988 290 V HN 1.138 nan 8.190 nan 0.000 0.432 291 c N 3.256 121.913 118.600 0.095 0.000 3.277 291 c HA 0.722 5.292 4.570 0.000 0.000 0.367 291 c C -0.007 174.066 174.090 -0.028 0.000 1.949 291 c CA -0.997 55.370 56.329 0.064 0.000 1.428 291 c CB 1.977 44.584 42.510 0.162 0.000 2.409 291 c HN 0.918 nan 8.230 nan 0.000 0.460 292 R N 1.252 121.741 120.500 -0.019 0.000 2.393 292 R HA 0.375 4.715 4.340 0.000 0.000 0.315 292 R C -1.674 174.637 176.300 0.018 0.000 0.952 292 R CA -0.042 56.041 56.100 -0.029 0.000 0.842 292 R CB 0.919 31.195 30.300 -0.040 0.000 1.163 292 R HN 0.819 nan 8.270 nan 0.000 0.450 293 D N 3.053 123.455 120.400 0.005 0.000 2.428 293 D HA 0.038 4.678 4.640 0.000 0.000 0.221 293 D C 0.271 176.605 176.300 0.057 0.000 1.123 293 D CA -0.108 53.945 54.000 0.089 0.000 0.869 293 D CB 1.312 42.187 40.800 0.125 0.000 1.032 293 D HN 0.613 nan 8.370 nan 0.000 0.506 294 S N 2.693 118.420 115.700 0.045 0.000 2.597 294 S HA 0.054 4.524 4.470 0.000 0.000 0.224 294 S C 1.098 175.678 174.600 -0.032 0.000 0.955 294 S CA -0.718 57.489 58.200 0.012 0.000 0.933 294 S CB -0.069 63.172 63.200 0.069 0.000 0.788 294 S HN 0.589 nan 8.310 nan 0.000 0.488 295 W N 3.318 124.380 121.300 -0.397 0.000 3.203 295 W HA 0.289 4.949 4.660 0.000 0.000 0.255 295 W C 0.333 176.723 176.519 -0.215 0.000 0.959 295 W CA 1.261 58.346 57.345 -0.434 0.000 2.066 295 W CB -0.128 28.893 29.460 -0.731 0.000 1.143 295 W HN 0.546 nan 8.180 nan 0.000 0.595 296 H N -1.046 117.862 119.070 -0.270 0.000 3.083 296 H HA 0.587 5.143 4.556 0.000 0.000 0.217 296 H C -0.511 174.613 175.328 -0.340 0.000 1.397 296 H CA -1.090 54.711 56.048 -0.411 0.000 1.248 296 H CB -0.100 29.215 29.762 -0.745 0.000 2.199 296 H HN 0.114 nan 8.280 nan 0.000 0.521 297 G N -0.465 108.331 108.800 -0.006 0.000 2.744 297 G HA2 0.402 4.362 3.960 0.000 0.000 0.286 297 G HA3 0.402 4.362 3.960 0.000 0.000 0.286 297 G C -0.049 174.816 174.900 -0.059 0.000 1.497 297 G CA -0.563 44.513 45.100 -0.040 0.000 1.070 297 G HN 0.207 nan 8.290 nan 0.000 0.539 298 S N 0.979 116.589 115.700 -0.150 0.000 2.486 298 S HA 0.036 4.506 4.470 0.000 0.000 0.220 298 S C 1.288 175.848 174.600 -0.067 0.000 1.011 298 S CA -0.036 58.055 58.200 -0.182 0.000 0.921 298 S CB -0.058 62.877 63.200 -0.441 0.000 0.785 298 S HN 0.830 nan 8.310 nan 0.000 0.517 299 N N 1.311 120.013 118.700 0.004 0.000 2.485 299 N HA 0.254 4.994 4.740 0.000 0.000 0.280 299 N C -0.693 174.882 175.510 0.108 0.000 1.205 299 N CA -0.584 52.537 53.050 0.118 0.000 0.959 299 N CB 0.608 39.200 38.487 0.174 0.000 1.206 299 N HN -0.018 nan 8.380 nan 0.000 0.545 300 R N -0.024 120.494 120.500 0.030 0.000 2.368 300 R HA 0.434 4.774 4.340 0.000 0.000 0.302 300 R C -2.166 173.938 176.300 -0.326 0.000 1.002 300 R CA -1.556 54.487 56.100 -0.095 0.000 0.929 300 R CB 1.444 31.697 30.300 -0.079 0.000 1.073 300 R HN 0.539 nan 8.270 nan 0.000 0.464 301 P HA 0.126 nan 4.420 nan 0.000 0.277 301 P C -0.807 176.262 177.300 -0.384 0.000 1.240 301 P CA -0.197 62.110 63.100 -1.323 0.000 0.798 301 P CB 0.764 31.461 31.700 -1.672 0.000 0.979 302 W N 0.559 121.724 121.300 -0.225 0.000 3.031 302 W HA 0.637 5.298 4.660 0.000 0.000 0.337 302 W C -2.266 174.449 176.519 0.327 0.000 1.187 302 W CA -1.290 56.135 57.345 0.133 0.000 1.166 302 W CB 0.972 30.503 29.460 0.119 0.000 1.437 302 W HN 0.006 nan 8.180 nan 0.000 0.551 303 V N 2.010 122.310 119.914 0.644 0.000 2.668 303 V HA 0.450 4.570 4.120 0.000 0.000 0.304 303 V C -0.148 176.254 176.094 0.514 0.000 1.071 303 V CA -0.756 61.830 62.300 0.475 0.000 0.894 303 V CB 1.019 32.917 31.823 0.124 0.000 1.008 303 V HN 0.654 nan 8.190 nan 0.000 0.425 304 S N 3.602 119.634 115.700 0.555 0.000 2.607 304 S HA 1.012 5.482 4.470 0.000 0.000 0.303 304 S C -0.887 173.849 174.600 0.227 0.000 1.086 304 S CA -0.705 57.581 58.200 0.144 0.000 0.995 304 S CB 2.330 65.574 63.200 0.075 0.000 1.084 304 S HN 1.250 nan 8.310 nan 0.000 0.507 305 F N -1.169 118.788 119.950 0.013 0.000 2.693 305 F HA 0.661 5.188 4.527 0.000 0.000 0.309 305 F C -0.706 175.024 175.800 -0.117 0.000 1.129 305 F CA -1.203 56.794 58.000 -0.005 0.000 0.948 305 F CB 0.379 39.390 39.000 0.019 0.000 1.315 305 F HN 0.599 nan 8.300 nan 0.000 0.447 309 N N 0.712 119.498 118.700 0.144 0.000 2.322 309 N HA 0.099 4.839 4.740 0.000 0.000 0.194 309 N C -0.016 175.554 175.510 0.100 0.000 1.126 309 N CA 0.404 53.523 53.050 0.114 0.000 0.845 309 N CB 0.547 39.075 38.487 0.070 0.000 0.976 309 N HN 0.125 nan 8.380 nan 0.000 0.475 310 L N 0.228 121.525 121.223 0.124 0.000 4.496 310 L HA -0.246 4.094 4.340 0.000 0.000 0.419 310 L C -0.426 176.514 176.870 0.117 0.000 1.139 310 L CA 0.724 55.583 54.840 0.031 0.000 0.975 310 L CB -2.131 39.894 42.059 -0.057 0.000 2.099 310 L HN 0.204 nan 8.230 nan 0.000 0.818 311 E N -0.057 120.221 120.200 0.131 0.000 2.290 311 E HA 0.451 4.801 4.350 0.000 0.000 0.277 311 E C -0.144 176.565 176.600 0.180 0.000 1.035 311 E CA -0.157 56.300 56.400 0.094 0.000 0.873 311 E CB 0.554 30.273 29.700 0.031 0.000 1.029 311 E HN 0.377 nan 8.360 nan 0.000 0.419 312 Y N 0.121 120.468 120.300 0.078 0.000 2.602 312 Y HA 0.585 5.135 4.550 0.000 0.000 0.342 312 Y C -0.535 175.446 175.900 0.135 0.000 1.029 312 Y CA -1.249 56.939 58.100 0.147 0.000 1.080 312 Y CB 1.258 39.778 38.460 0.100 0.000 1.284 312 Y HN 0.293 nan 8.280 nan 0.000 0.485 313 Q N 2.478 122.502 119.800 0.374 0.000 2.423 313 Q HA 0.725 5.065 4.340 0.000 0.000 0.278 313 Q C -1.125 175.062 176.000 0.312 0.000 1.097 313 Q CA -1.173 54.814 55.803 0.307 0.000 0.809 313 Q CB 3.490 32.464 28.738 0.394 0.000 1.391 313 Q HN 0.824 nan 8.270 nan 0.000 0.428 314 I N -2.776 117.796 120.570 0.004 0.000 3.042 314 I HA 1.015 5.185 4.170 0.000 0.000 0.310 314 I C -0.289 175.357 176.117 -0.784 0.000 1.117 314 I CA -0.877 60.236 61.300 -0.312 0.000 1.003 314 I CB 2.461 40.547 38.000 0.144 0.000 1.228 314 I HN 0.689 nan 8.210 nan 0.000 0.443 315 G N 1.345 109.470 108.800 -1.125 0.000 2.322 315 G HA2 0.454 4.414 3.960 0.000 0.000 0.295 315 G HA3 0.454 4.414 3.960 0.000 0.000 0.295 315 G C -2.511 171.743 174.900 -1.077 0.000 1.369 315 G CA -0.632 43.909 45.100 -0.932 0.000 0.821 315 G HN 0.609 nan 8.290 nan 0.000 0.536 316 Y N -0.742 119.205 120.300 -0.589 0.000 2.587 316 Y HA 0.668 5.218 4.550 0.000 0.000 0.337 316 Y C 0.885 176.687 175.900 -0.163 0.000 1.065 316 Y CA -0.864 57.003 58.100 -0.388 0.000 1.126 316 Y CB 1.803 40.030 38.460 -0.389 0.000 1.279 316 Y HN 0.446 nan 8.280 nan 0.000 0.489 317 I N 1.734 122.271 120.570 -0.055 0.000 2.471 317 I HA -0.057 4.113 4.170 0.000 0.000 0.286 317 I C 0.342 176.392 176.117 -0.113 0.000 1.079 317 I CA 0.126 61.275 61.300 -0.252 0.000 1.398 317 I CB 0.613 38.465 38.000 -0.245 0.000 1.403 317 I HN 0.793 nan 8.210 nan 0.000 0.530 318 c N 3.380 121.899 118.600 -0.136 0.000 2.464 318 c HA -0.053 4.517 4.570 0.000 0.000 0.278 318 c C 1.780 175.826 174.090 -0.074 0.000 1.375 318 c CA 0.067 56.358 56.329 -0.064 0.000 1.761 318 c CB -0.745 41.739 42.510 -0.042 0.000 1.944 318 c HN 0.862 nan 8.230 nan 0.000 0.509 319 S N 0.890 116.525 115.700 -0.107 0.000 2.558 319 S HA 0.227 4.698 4.470 0.000 0.000 0.291 319 S C 1.310 175.741 174.600 -0.283 0.000 1.306 319 S CA 0.499 58.602 58.200 -0.161 0.000 1.056 319 S CB 0.747 63.851 63.200 -0.160 0.000 0.836 319 S HN 0.601 nan 8.310 nan 0.000 0.504 320 G N 3.033 111.610 108.800 -0.371 0.000 2.848 320 G HA2 0.096 4.056 3.960 0.000 0.000 0.208 320 G HA3 0.096 4.056 3.960 0.000 0.000 0.208 320 G C 0.200 174.555 174.900 -0.909 0.000 1.152 320 G CA -0.028 44.630 45.100 -0.737 0.000 0.789 320 G HN 0.669 nan 8.290 nan 0.000 0.531 321 V N 2.544 122.151 119.914 -0.511 0.000 2.287 321 V HA 0.236 4.356 4.120 0.000 0.000 0.246 321 V C -0.121 175.762 176.094 -0.352 0.000 1.165 321 V CA -0.794 61.273 62.300 -0.389 0.000 1.088 321 V CB -1.019 30.650 31.823 -0.257 0.000 1.242 321 V HN 0.198 nan 8.190 nan 0.000 0.497 322 F N 2.130 122.023 119.950 -0.095 0.000 2.572 322 F HA 0.291 4.819 4.527 0.000 0.000 0.370 322 F C 1.646 177.369 175.800 -0.129 0.000 1.103 322 F CA 0.339 58.279 58.000 -0.100 0.000 1.286 322 F CB 0.752 39.703 39.000 -0.081 0.000 1.105 322 F HN 0.475 nan 8.300 nan 0.000 0.583 323 G N 1.095 109.929 108.800 0.058 0.000 2.744 323 G HA2 -0.061 3.899 3.960 0.000 0.000 0.211 323 G HA3 -0.061 3.899 3.960 0.000 0.000 0.211 323 G C 0.105 174.960 174.900 -0.076 0.000 1.146 323 G CA 0.063 45.121 45.100 -0.070 0.000 0.787 323 G HN 0.520 nan 8.290 nan 0.000 0.534 324 D N -0.162 120.222 120.400 -0.025 0.000 2.478 324 D HA 0.295 4.935 4.640 0.000 0.000 0.263 324 D C -0.765 175.516 176.300 -0.031 0.000 1.153 324 D CA -0.680 53.295 54.000 -0.042 0.000 1.038 324 D CB 1.025 41.801 40.800 -0.039 0.000 1.120 324 D HN 0.022 nan 8.370 nan 0.000 0.564 325 N N 0.593 119.275 118.700 -0.029 0.000 2.478 325 N HA 0.284 5.024 4.740 0.000 0.000 0.291 325 N C -2.969 172.539 175.510 -0.003 0.000 1.090 325 N CA -1.285 51.764 53.050 -0.001 0.000 0.911 325 N CB 2.207 40.712 38.487 0.030 0.000 1.546 325 N HN 0.035 nan 8.380 nan 0.000 0.500 326 P HA 0.307 nan 4.420 nan 0.000 0.275 326 P C -0.830 176.461 177.300 -0.015 0.000 1.270 326 P CA 0.037 63.155 63.100 0.030 0.000 0.791 326 P CB 0.601 32.332 31.700 0.051 0.000 1.089 327 R N -2.676 117.806 120.500 -0.030 0.000 2.741 327 R HA 0.582 4.922 4.340 0.000 0.000 0.276 327 R C -3.238 173.011 176.300 -0.085 0.000 1.028 327 R CA -1.882 54.163 56.100 -0.092 0.000 0.865 327 R CB -0.030 30.253 30.300 -0.030 0.000 1.268 327 R HN 0.094 nan 8.270 nan 0.000 0.475 328 P HA 0.203 nan 4.420 nan 0.000 0.279 328 P C -0.904 176.467 177.300 0.117 0.000 1.276 328 P CA -0.667 62.388 63.100 -0.075 0.000 0.801 328 P CB 0.432 32.012 31.700 -0.201 0.000 1.127 329 N N 0.632 119.403 118.700 0.118 0.000 2.416 329 N HA 0.025 4.765 4.740 0.000 0.000 0.246 329 N C -0.164 175.490 175.510 0.241 0.000 1.260 329 N CA 0.330 53.465 53.050 0.141 0.000 0.897 329 N CB -0.397 38.139 38.487 0.082 0.000 1.110 329 N HN 0.363 nan 8.380 nan 0.000 0.439 330 D N -0.220 120.259 120.400 0.132 0.000 2.449 330 D HA 0.376 5.016 4.640 0.000 0.000 0.236 330 D C 0.961 177.260 176.300 -0.002 0.000 1.149 330 D CA 0.682 54.671 54.000 -0.019 0.000 0.878 330 D CB 0.629 41.385 40.800 -0.073 0.000 1.198 330 D HN 0.602 nan 8.370 nan 0.000 0.446 331 G N 0.130 108.849 108.800 -0.135 0.000 2.474 331 G HA2 0.240 4.200 3.960 0.000 0.000 0.234 331 G HA3 0.240 4.200 3.960 0.000 0.000 0.234 331 G C -1.092 173.748 174.900 -0.100 0.000 1.204 331 G CA -0.604 44.478 45.100 -0.029 0.000 0.939 331 G HN 0.354 nan 8.290 nan 0.000 0.491 332 T N 1.128 115.690 114.554 0.014 0.000 2.761 332 T HA 0.553 4.903 4.350 0.000 0.000 0.296 332 T C 0.798 175.551 174.700 0.089 0.000 0.934 332 T CA 0.566 62.665 62.100 -0.002 0.000 1.091 332 T CB 0.928 69.800 68.868 0.007 0.000 0.896 332 T HN 0.905 nan 8.240 nan 0.000 0.515 340 P HA 0.246 nan 4.420 nan 0.000 0.258 340 P C 0.073 176.982 177.300 -0.652 0.000 1.187 340 P CA -0.089 62.315 63.100 -1.161 0.000 0.767 340 P CB 0.818 31.917 31.700 -1.000 0.000 0.770 341 V N 4.670 124.305 119.914 -0.465 0.000 2.356 341 V HA 0.060 4.180 4.120 0.000 0.000 0.258 341 V C 1.153 177.032 176.094 -0.360 0.000 1.065 341 V CA 0.038 62.120 62.300 -0.364 0.000 0.935 341 V CB -0.245 31.373 31.823 -0.341 0.000 1.061 341 V HN 0.632 nan 8.190 nan 0.000 0.484 345 G N 0.013 108.757 108.800 -0.094 0.000 4.362 345 G HA2 0.287 4.247 3.960 0.000 0.000 0.220 345 G HA3 0.287 4.247 3.960 0.000 0.000 0.220 345 G C 1.046 175.944 174.900 -0.004 0.000 0.795 345 G CA 0.497 45.551 45.100 -0.077 0.000 0.920 345 G HN 0.912 nan 8.290 nan 0.000 0.715 346 A N 0.192 123.031 122.820 0.032 0.000 1.883 346 A HA 0.094 4.414 4.320 0.000 0.000 0.217 346 A C 1.978 179.662 177.584 0.167 0.000 1.186 346 A CA 2.393 54.485 52.037 0.092 0.000 0.624 346 A CB -0.435 18.618 19.000 0.089 0.000 0.822 346 A HN 0.903 nan 8.150 nan 0.000 0.444 347 Y N -0.818 119.490 120.300 0.013 0.000 2.382 347 Y HA 0.386 4.936 4.550 0.000 0.000 0.292 347 Y C 1.275 177.200 175.900 0.041 0.000 1.151 347 Y CA 1.029 59.146 58.100 0.029 0.000 1.198 347 Y CB -0.395 38.085 38.460 0.033 0.000 1.195 347 Y HN 0.790 nan 8.280 nan 0.000 0.530 348 G N 0.628 109.327 108.800 -0.168 0.000 2.760 348 G HA2 0.034 3.994 3.960 0.000 0.000 0.246 348 G HA3 0.034 3.994 3.960 0.000 0.000 0.246 348 G C -1.464 173.237 174.900 -0.332 0.000 1.359 348 G CA -0.380 44.598 45.100 -0.204 0.000 0.861 348 G HN 1.037 nan 8.290 nan 0.000 0.541 349 V N -0.258 119.538 119.914 -0.197 0.000 3.098 349 V HA 0.657 4.777 4.120 0.000 0.000 0.294 349 V C 0.203 176.145 176.094 -0.254 0.000 1.351 349 V CA -0.077 62.119 62.300 -0.173 0.000 0.999 349 V CB 1.845 33.657 31.823 -0.019 0.000 1.104 349 V HN 1.320 nan 8.190 nan 0.000 0.438 350 K N 3.033 123.072 120.400 -0.603 0.000 2.448 350 K HA 0.563 4.883 4.320 0.000 0.000 0.278 350 K C 0.076 176.555 176.600 -0.201 0.000 1.009 350 K CA 0.982 56.962 56.287 -0.512 0.000 0.995 350 K CB 0.744 32.702 32.500 -0.904 0.000 0.917 350 K HN 1.053 nan 8.250 nan 0.000 0.481 351 G N 2.333 111.081 108.800 -0.087 0.000 2.827 351 G HA2 0.652 4.612 3.960 0.000 0.000 0.296 351 G HA3 0.652 4.612 3.960 0.000 0.000 0.296 351 G C -1.610 173.332 174.900 0.071 0.000 1.362 351 G CA -0.884 44.217 45.100 0.002 0.000 0.809 351 G HN 0.638 nan 8.290 nan 0.000 0.522 352 F N -1.895 117.970 119.950 -0.142 0.000 2.715 352 F HA 0.908 5.435 4.527 0.000 0.000 0.318 352 F C -0.543 175.154 175.800 -0.171 0.000 1.141 352 F CA -1.375 56.515 58.000 -0.183 0.000 0.950 352 F CB 1.699 40.516 39.000 -0.305 0.000 1.374 352 F HN 0.595 nan 8.300 nan 0.000 0.477 353 S N 0.022 115.634 115.700 -0.146 0.000 2.565 353 S HA 0.668 5.138 4.470 0.000 0.000 0.269 353 S C -1.938 172.648 174.600 -0.024 0.000 1.153 353 S CA -0.707 57.410 58.200 -0.139 0.000 0.835 353 S CB 1.489 64.710 63.200 0.036 0.000 1.122 353 S HN 0.569 nan 8.310 nan 0.000 0.462 354 F N 1.972 122.159 119.950 0.395 0.000 2.467 354 F HA 0.527 5.054 4.527 0.000 0.000 0.336 354 F C 0.194 176.179 175.800 0.308 0.000 1.123 354 F CA -0.744 57.429 58.000 0.290 0.000 0.964 354 F CB 1.563 40.764 39.000 0.334 0.000 1.136 354 F HN 0.365 nan 8.300 nan 0.000 0.447 355 K N 3.754 124.268 120.400 0.190 0.000 2.234 355 K HA 0.421 4.741 4.320 0.000 0.000 0.277 355 K C -2.027 174.465 176.600 -0.179 0.000 1.038 355 K CA -0.359 55.816 56.287 -0.187 0.000 0.888 355 K CB 0.634 32.502 32.500 -1.053 0.000 1.091 355 K HN 0.631 nan 8.250 nan 0.000 0.467 356 Y N 3.993 124.343 120.300 0.083 0.000 2.426 356 Y HA 0.292 4.842 4.550 0.000 0.000 0.325 356 Y C 0.953 176.898 175.900 0.075 0.000 0.989 356 Y CA 0.262 58.435 58.100 0.122 0.000 1.284 356 Y CB 1.749 40.371 38.460 0.269 0.000 1.104 356 Y HN 1.051 nan 8.280 nan 0.000 0.481 357 G N 2.789 111.626 108.800 0.062 0.000 2.629 357 G HA2 -0.415 3.545 3.960 0.000 0.000 0.313 357 G HA3 -0.415 3.545 3.960 0.000 0.000 0.313 357 G C 0.870 175.743 174.900 -0.045 0.000 1.217 357 G CA 0.858 45.967 45.100 0.016 0.000 0.994 357 G HN 0.580 nan 8.290 nan 0.000 0.549 358 N N 2.588 121.308 118.700 0.034 0.000 2.230 358 N HA 0.299 5.039 4.740 0.000 0.000 0.202 358 N C 0.858 176.406 175.510 0.064 0.000 1.119 358 N CA 0.994 54.081 53.050 0.063 0.000 0.851 358 N CB 0.550 39.078 38.487 0.069 0.000 0.990 358 N HN 0.809 nan 8.380 nan 0.000 0.497 359 G N -0.003 108.819 108.800 0.037 0.000 2.461 359 G HA2 0.554 4.514 3.960 0.000 0.000 0.329 359 G HA3 0.554 4.514 3.960 0.000 0.000 0.329 359 G C -0.471 174.464 174.900 0.057 0.000 1.170 359 G CA -0.346 44.641 45.100 -0.188 0.000 0.935 359 G HN -0.043 nan 8.290 nan 0.000 0.492 360 V N -2.248 117.617 119.914 -0.081 0.000 2.789 360 V HA 0.551 4.671 4.120 0.000 0.000 0.311 360 V C -1.290 175.008 176.094 0.339 0.000 1.073 360 V CA -1.394 61.078 62.300 0.287 0.000 0.921 360 V CB 1.781 33.777 31.823 0.288 0.000 1.009 360 V HN 0.748 nan 8.190 nan 0.000 0.426 361 W N 3.474 125.158 121.300 0.640 0.000 2.332 361 W HA 0.707 5.367 4.660 0.000 0.000 0.306 361 W C -0.180 176.451 176.519 0.188 0.000 1.149 361 W CA -0.232 57.443 57.345 0.551 0.000 1.271 361 W CB 1.231 31.154 29.460 0.770 0.000 1.243 361 W HN 0.464 nan 8.180 nan 0.000 0.459 362 I N 4.277 124.980 120.570 0.222 0.000 2.339 362 I HA 0.406 4.576 4.170 0.000 0.000 0.290 362 I C 0.810 176.698 176.117 -0.381 0.000 0.994 362 I CA -0.631 60.580 61.300 -0.147 0.000 1.191 362 I CB 1.085 38.978 38.000 -0.178 0.000 1.343 362 I HN 0.435 nan 8.210 nan 0.000 0.458 363 G N 6.358 114.662 108.800 -0.827 0.000 2.335 363 G HA2 0.730 4.690 3.960 0.000 0.000 0.316 363 G HA3 0.730 4.690 3.960 0.000 0.000 0.316 363 G C -0.653 173.737 174.900 -0.849 0.000 1.129 363 G CA -0.494 44.058 45.100 -0.913 0.000 0.899 363 G HN 0.772 nan 8.290 nan 0.000 0.448 364 R N 0.114 119.935 120.500 -1.132 0.000 2.734 364 R HA 0.663 5.003 4.340 0.000 0.000 0.271 364 R C -0.140 175.618 176.300 -0.904 0.000 1.021 364 R CA -0.813 54.813 56.100 -0.790 0.000 0.893 364 R CB 0.494 30.532 30.300 -0.436 0.000 1.244 364 R HN 0.544 nan 8.270 nan 0.000 0.464 365 T N -0.828 113.509 114.554 -0.362 0.000 2.856 365 T HA 0.152 4.502 4.350 0.000 0.000 0.306 365 T C 0.728 175.348 174.700 -0.135 0.000 1.062 365 T CA -0.422 61.610 62.100 -0.114 0.000 1.083 365 T CB 1.048 69.950 68.868 0.057 0.000 0.984 365 T HN 0.716 nan 8.240 nan 0.000 0.542 366 K N 0.437 120.812 120.400 -0.043 0.000 2.116 366 K HA 0.088 4.408 4.320 0.000 0.000 0.203 366 K C 1.442 178.036 176.600 -0.010 0.000 1.052 366 K CA 0.340 56.605 56.287 -0.038 0.000 0.952 366 K CB 0.000 32.499 32.500 -0.002 0.000 0.729 366 K HN 0.607 nan 8.250 nan 0.000 0.446 367 S N -0.314 115.399 115.700 0.021 0.000 2.592 367 S HA 0.029 4.499 4.470 0.000 0.000 0.271 367 S C 0.940 175.561 174.600 0.036 0.000 1.326 367 S CA -0.307 57.914 58.200 0.035 0.000 1.024 367 S CB 1.261 64.498 63.200 0.063 0.000 0.921 367 S HN 0.110 nan 8.310 nan 0.000 0.527 368 T N 3.263 117.840 114.554 0.037 0.000 3.051 368 T HA 0.110 4.460 4.350 0.000 0.000 0.255 368 T C 1.237 175.964 174.700 0.046 0.000 1.085 368 T CA 0.496 62.618 62.100 0.036 0.000 1.109 368 T CB -0.154 68.735 68.868 0.034 0.000 0.921 368 T HN 0.596 nan 8.240 nan 0.000 0.488 369 N N 0.841 119.579 118.700 0.063 0.000 2.463 369 N HA 0.128 4.868 4.740 0.000 0.000 0.183 369 N C 0.604 176.183 175.510 0.115 0.000 1.064 369 N CA 0.218 53.315 53.050 0.078 0.000 0.879 369 N CB 0.589 39.119 38.487 0.072 0.000 1.148 369 N HN 0.421 nan 8.380 nan 0.000 0.451 370 S N -0.483 115.301 115.700 0.139 0.000 2.697 370 S HA 0.512 4.982 4.470 0.000 0.000 0.289 370 S C -0.473 174.260 174.600 0.222 0.000 1.149 370 S CA -0.914 57.407 58.200 0.201 0.000 0.850 370 S CB 2.073 65.441 63.200 0.279 0.000 1.151 370 S HN -0.048 nan 8.310 nan 0.000 0.491 371 R N 1.343 122.013 120.500 0.283 0.000 3.710 371 R HA 0.426 4.766 4.340 0.000 0.000 0.201 371 R C -0.650 175.886 176.300 0.392 0.000 1.641 371 R CA -0.014 56.266 56.100 0.300 0.000 1.390 371 R CB -0.182 30.285 30.300 0.279 0.000 1.341 371 R HN 0.522 nan 8.270 nan 0.000 0.728 372 S N 0.498 116.364 115.700 0.276 0.000 2.521 372 S HA 0.746 5.216 4.470 0.000 0.000 0.295 372 S C 0.088 174.774 174.600 0.142 0.000 1.098 372 S CA -0.440 57.871 58.200 0.185 0.000 0.999 372 S CB 2.153 65.371 63.200 0.029 0.000 1.034 372 S HN 0.776 nan 8.310 nan 0.000 0.483 373 G N 1.192 110.078 108.800 0.143 0.000 2.846 373 G HA2 -0.000 3.960 3.960 0.000 0.000 0.660 373 G HA3 -0.000 3.960 3.960 0.000 0.000 0.660 373 G C -1.141 173.930 174.900 0.285 0.000 1.464 373 G CA -0.443 44.751 45.100 0.157 0.000 0.891 373 G HN 0.861 nan 8.290 nan 0.000 0.552 374 F N 0.583 120.590 119.950 0.095 0.000 2.665 374 F HA 0.635 5.162 4.527 0.000 0.000 0.308 374 F C -0.494 175.338 175.800 0.054 0.000 1.112 374 F CA 0.062 58.114 58.000 0.086 0.000 0.972 374 F CB 1.865 40.960 39.000 0.159 0.000 1.295 374 F HN 1.065 nan 8.300 nan 0.000 0.440 375 E N 4.993 124.983 120.200 -0.350 0.000 2.392 375 E HA 0.470 4.820 4.350 0.000 0.000 0.279 375 E C -1.998 174.427 176.600 -0.293 0.000 0.964 375 E CA -1.161 55.146 56.400 -0.156 0.000 0.777 375 E CB 2.224 31.847 29.700 -0.128 0.000 1.249 375 E HN 0.398 nan 8.360 nan 0.000 0.449 376 M N 2.602 122.155 119.600 -0.079 0.000 2.268 376 M HA 0.527 5.007 4.480 0.000 0.000 0.344 376 M C -0.657 175.770 176.300 0.211 0.000 1.106 376 M CA -0.659 54.636 55.300 -0.008 0.000 1.010 376 M CB 0.782 33.360 32.600 -0.036 0.000 1.649 376 M HN 0.623 nan 8.290 nan 0.000 0.443 377 I N 2.064 122.744 120.570 0.183 0.000 2.582 377 I HA 0.386 4.556 4.170 0.000 0.000 0.292 377 I C -1.162 174.947 176.117 -0.014 0.000 1.066 377 I CA -0.586 60.706 61.300 -0.014 0.000 1.053 377 I CB 2.638 40.381 38.000 -0.428 0.000 1.241 377 I HN 0.719 nan 8.210 nan 0.000 0.421 378 W N 7.303 128.327 121.300 -0.461 0.000 2.296 378 W HA 0.351 5.011 4.660 0.000 0.000 0.316 378 W C -1.383 174.951 176.519 -0.308 0.000 1.022 378 W CA -0.403 56.457 57.345 -0.810 0.000 1.324 378 W CB 1.319 29.922 29.460 -1.429 0.000 1.227 378 W HN 0.463 nan 8.180 nan 0.000 0.409 379 D N 9.360 129.272 120.400 -0.814 0.000 2.454 379 D HA 0.326 4.966 4.640 0.000 0.000 0.225 379 D C -2.295 173.305 176.300 -1.167 0.000 1.081 379 D CA -2.159 51.416 54.000 -0.709 0.000 0.864 379 D CB 1.852 42.456 40.800 -0.328 0.000 1.040 379 D HN 0.062 nan 8.370 nan 0.000 0.517 380 P HA 0.144 nan 4.420 nan 0.000 0.274 380 P C -0.347 176.697 177.300 -0.427 0.000 1.246 380 P CA -0.323 62.219 63.100 -0.930 0.000 0.795 380 P CB 0.381 31.817 31.700 -0.440 0.000 1.006 381 N N -0.109 118.460 118.700 -0.219 0.000 2.669 381 N HA -0.172 4.568 4.740 0.000 0.000 0.266 381 N C 0.770 176.209 175.510 -0.119 0.000 1.024 381 N CA 1.351 54.338 53.050 -0.106 0.000 0.766 381 N CB -1.791 36.646 38.487 -0.084 0.000 0.898 381 N HN 0.838 nan 8.380 nan 0.000 0.548 382 G N -1.722 107.024 108.800 -0.091 0.000 2.800 382 G HA2 -0.037 3.923 3.960 0.000 0.000 0.180 382 G HA3 -0.037 3.923 3.960 0.000 0.000 0.180 382 G C 0.715 175.626 174.900 0.019 0.000 1.297 382 G CA 0.074 45.118 45.100 -0.092 0.000 0.884 382 G HN 0.414 nan 8.290 nan 0.000 0.869 383 W N 2.873 124.114 121.300 -0.098 0.000 2.476 383 W HA -0.006 4.654 4.660 0.000 0.000 0.281 383 W C 1.647 178.172 176.519 0.011 0.000 1.230 383 W CA 2.085 59.403 57.345 -0.046 0.000 1.287 383 W CB 0.237 29.652 29.460 -0.074 0.000 1.108 383 W HN 0.240 nan 8.180 nan 0.000 0.567 384 T N -2.747 111.913 114.554 0.176 0.000 2.975 384 T HA 0.149 4.499 4.350 0.000 0.000 0.257 384 T C 0.290 175.021 174.700 0.051 0.000 1.003 384 T CA -0.063 62.114 62.100 0.128 0.000 0.932 384 T CB 0.546 69.519 68.868 0.174 0.000 1.087 384 T HN -0.225 nan 8.240 nan 0.000 0.512 385 E N 1.325 121.534 120.200 0.014 0.000 2.264 385 E HA 0.463 4.813 4.350 0.000 0.000 0.260 385 E C -0.050 176.523 176.600 -0.044 0.000 0.961 385 E CA -0.581 55.810 56.400 -0.016 0.000 0.834 385 E CB 1.585 31.267 29.700 -0.029 0.000 1.230 385 E HN 0.047 nan 8.360 nan 0.000 0.412 386 T N -0.477 114.048 114.554 -0.049 0.000 3.069 386 T HA 0.006 4.356 4.350 0.000 0.000 0.252 386 T C -0.201 174.443 174.700 -0.093 0.000 1.053 386 T CA -0.163 61.896 62.100 -0.068 0.000 0.964 386 T CB -0.380 68.460 68.868 -0.046 0.000 1.005 386 T HN 0.484 nan 8.240 nan 0.000 0.532 387 D N 2.050 122.397 120.400 -0.088 0.000 2.658 387 D HA -0.038 4.602 4.640 0.000 0.000 0.230 387 D C 1.013 177.237 176.300 -0.125 0.000 1.118 387 D CA 0.206 54.147 54.000 -0.098 0.000 0.848 387 D CB 0.506 41.248 40.800 -0.098 0.000 1.160 387 D HN 0.189 nan 8.370 nan 0.000 0.497 388 S N 0.823 116.447 115.700 -0.126 0.000 2.671 388 S HA 0.095 4.565 4.470 0.000 0.000 0.220 388 S C 0.388 174.954 174.600 -0.056 0.000 0.951 388 S CA -0.293 57.825 58.200 -0.137 0.000 0.932 388 S CB -0.667 62.445 63.200 -0.146 0.000 0.777 388 S HN 0.595 nan 8.310 nan 0.000 0.508 389 S N 1.112 116.761 115.700 -0.085 0.000 2.549 389 S HA 0.823 5.293 4.470 0.000 0.000 0.297 389 S C -0.535 174.008 174.600 -0.095 0.000 1.115 389 S CA -0.980 57.128 58.200 -0.153 0.000 1.059 389 S CB 0.810 63.887 63.200 -0.205 0.000 1.046 389 S HN 0.568 nan 8.310 nan 0.000 0.506 390 F N -0.887 118.966 119.950 -0.162 0.000 2.629 390 F HA 0.778 5.305 4.527 0.000 0.000 0.316 390 F C 0.678 176.391 175.800 -0.144 0.000 1.081 390 F CA -1.128 56.748 58.000 -0.207 0.000 0.954 390 F CB 1.012 39.894 39.000 -0.197 0.000 1.337 390 F HN 0.430 nan 8.300 nan 0.000 0.474 391 S N -0.008 115.713 115.700 0.035 0.000 2.412 391 S HA 0.314 4.784 4.470 0.000 0.000 0.223 391 S C 0.349 175.075 174.600 0.211 0.000 1.048 391 S CA 0.491 58.727 58.200 0.059 0.000 0.954 391 S CB 0.310 63.591 63.200 0.135 0.000 0.840 391 S HN 0.404 nan 8.310 nan 0.000 0.503 395 Q N 3.897 123.873 119.800 0.293 0.000 2.341 395 Q HA 0.243 4.583 4.340 0.000 0.000 0.268 395 Q C -1.146 174.993 176.000 0.233 0.000 1.013 395 Q CA -0.708 55.272 55.803 0.295 0.000 0.798 395 Q CB 1.274 30.247 28.738 0.392 0.000 1.253 395 Q HN 0.488 nan 8.270 nan 0.000 0.457 396 D N 4.044 124.581 120.400 0.229 0.000 2.424 396 D HA 0.078 4.718 4.640 0.000 0.000 0.244 396 D C 0.314 176.799 176.300 0.309 0.000 1.134 396 D CA 0.201 54.332 54.000 0.218 0.000 0.881 396 D CB 1.262 42.178 40.800 0.193 0.000 1.191 396 D HN 0.546 nan 8.370 nan 0.000 0.445 397 I N 1.448 122.208 120.570 0.316 0.000 3.812 397 I HA 0.044 4.214 4.170 0.000 0.000 0.292 397 I C 0.040 176.450 176.117 0.489 0.000 1.206 397 I CA 0.560 62.117 61.300 0.430 0.000 1.370 397 I CB 0.681 38.882 38.000 0.336 0.000 1.328 397 I HN 0.138 nan 8.210 nan 0.000 0.453 398 V N 0.893 121.023 119.914 0.360 0.000 2.733 398 V HA 0.731 4.851 4.120 0.000 0.000 0.306 398 V C -0.191 175.990 176.094 0.145 0.000 1.084 398 V CA -1.377 61.078 62.300 0.259 0.000 0.905 398 V CB 1.500 33.507 31.823 0.307 0.000 1.010 398 V HN 0.154 nan 8.190 nan 0.000 0.424 399 A N 3.822 126.669 122.820 0.044 0.000 2.466 399 A HA 0.464 4.784 4.320 0.000 0.000 0.238 399 A C 1.163 178.746 177.584 -0.001 0.000 1.074 399 A CA -0.016 52.023 52.037 0.003 0.000 0.774 399 A CB -0.051 18.916 19.000 -0.056 0.000 1.015 399 A HN 0.881 nan 8.150 nan 0.000 0.498 400 I N 1.081 121.644 120.570 -0.011 0.000 2.530 400 I HA -0.238 3.932 4.170 0.000 0.000 0.257 400 I C 2.265 178.322 176.117 -0.100 0.000 1.179 400 I CA 1.793 63.075 61.300 -0.030 0.000 1.440 400 I CB -0.809 37.178 38.000 -0.023 0.000 1.087 400 I HN 0.811 nan 8.210 nan 0.000 0.440 401 T N -3.109 111.374 114.554 -0.118 0.000 3.085 401 T HA 0.061 4.411 4.350 0.000 0.000 0.263 401 T C 0.555 175.074 174.700 -0.303 0.000 1.127 401 T CA 0.231 62.218 62.100 -0.188 0.000 1.103 401 T CB -0.236 68.551 68.868 -0.135 0.000 0.921 401 T HN 0.187 nan 8.240 nan 0.000 0.510 402 D N 0.058 120.313 120.400 -0.243 0.000 2.457 402 D HA 0.287 4.927 4.640 0.000 0.000 0.240 402 D C -0.827 175.372 176.300 -0.168 0.000 1.041 402 D CA -0.718 53.127 54.000 -0.258 0.000 0.861 402 D CB 1.311 42.066 40.800 -0.076 0.000 1.394 402 D HN 0.368 nan 8.370 nan 0.000 0.473 403 W N 1.418 122.766 121.300 0.080 0.000 2.181 403 W HA 0.147 4.807 4.660 0.000 0.000 0.335 403 W C 1.414 178.015 176.519 0.136 0.000 1.310 403 W CA -0.254 57.148 57.345 0.095 0.000 1.226 403 W CB 0.548 30.049 29.460 0.069 0.000 1.155 403 W HN 0.286 nan 8.180 nan 0.000 0.565 404 S N 1.745 117.708 115.700 0.440 0.000 3.831 404 S HA 0.977 5.447 4.470 0.000 0.000 0.222 404 S C 0.270 175.076 174.600 0.342 0.000 1.036 404 S CA -0.170 58.250 58.200 0.367 0.000 1.519 404 S CB 1.275 64.717 63.200 0.403 0.000 1.039 404 S HN 0.873 nan 8.310 nan 0.000 0.690 405 G N -0.665 108.350 108.800 0.358 0.000 2.564 405 G HA2 0.325 4.285 3.960 0.000 0.000 0.139 405 G HA3 0.325 4.285 3.960 0.000 0.000 0.139 405 G C -1.609 173.587 174.900 0.494 0.000 1.147 405 G CA -0.751 44.569 45.100 0.367 0.000 1.031 405 G HN 0.504 nan 8.290 nan 0.000 0.482 406 Y N 1.579 122.055 120.300 0.293 0.000 2.546 406 Y HA 0.475 5.025 4.550 0.000 0.000 0.351 406 Y C 1.318 177.401 175.900 0.306 0.000 1.266 406 Y CA -0.074 58.228 58.100 0.337 0.000 1.487 406 Y CB 0.798 39.545 38.460 0.478 0.000 1.365 406 Y HN 0.796 nan 8.280 nan 0.000 0.642 407 S N -0.576 115.223 115.700 0.165 0.000 2.579 407 S HA 0.925 5.395 4.470 0.000 0.000 0.272 407 S C -0.532 173.566 174.600 -0.837 0.000 1.141 407 S CA -0.455 57.545 58.200 -0.333 0.000 0.843 407 S CB 2.116 65.396 63.200 0.133 0.000 1.122 407 S HN 1.009 nan 8.310 nan 0.000 0.468 408 G N 0.440 108.189 108.800 -1.751 0.000 2.692 408 G HA2 0.630 4.590 3.960 0.000 0.000 0.291 408 G HA3 0.630 4.590 3.960 0.000 0.000 0.291 408 G C -0.731 173.549 174.900 -1.032 0.000 1.423 408 G CA -0.377 44.071 45.100 -1.087 0.000 0.843 408 G HN 1.320 nan 8.290 nan 0.000 0.486 409 S N -0.823 114.604 115.700 -0.454 0.000 2.601 409 S HA 0.838 5.308 4.470 0.000 0.000 0.271 409 S C -0.431 174.347 174.600 0.297 0.000 1.305 409 S CA -0.390 57.660 58.200 -0.250 0.000 1.022 409 S CB 0.929 64.034 63.200 -0.158 0.000 0.940 409 S HN 1.668 nan 8.310 nan 0.000 0.525 410 F N -0.699 119.392 119.950 0.236 0.000 2.668 410 F HA 0.860 5.387 4.527 0.000 0.000 0.309 410 F C -1.035 174.924 175.800 0.265 0.000 1.117 410 F CA -1.192 57.002 58.000 0.323 0.000 0.951 410 F CB 0.607 39.859 39.000 0.419 0.000 1.323 410 F HN 0.530 nan 8.300 nan 0.000 0.451 411 V N 1.502 121.586 119.914 0.283 0.000 4.665 411 V HA 0.604 4.724 4.120 0.000 0.000 0.293 411 V C 0.285 176.462 176.094 0.140 0.000 1.444 411 V CA 0.037 62.400 62.300 0.104 0.000 0.868 411 V CB 1.496 33.435 31.823 0.193 0.000 1.311 411 V HN 1.470 nan 8.190 nan 0.000 0.455 412 L N -0.895 120.367 121.223 0.065 0.000 2.462 412 L HA -0.196 4.144 4.340 0.000 0.000 0.463 412 L C 1.128 178.018 176.870 0.032 0.000 0.716 412 L CA 2.735 57.604 54.840 0.048 0.000 2.997 412 L CB -1.741 40.349 42.059 0.052 0.000 0.811 412 L HN 0.680 nan 8.230 nan 0.000 0.710 413 T N -0.806 113.764 114.554 0.027 0.000 3.039 413 T HA 0.457 4.807 4.350 0.000 0.000 0.250 413 T C 1.434 176.138 174.700 0.007 0.000 1.052 413 T CA 1.303 63.411 62.100 0.013 0.000 1.125 413 T CB 0.314 69.181 68.868 -0.002 0.000 0.908 413 T HN 1.353 nan 8.240 nan 0.000 0.473 414 G N 1.016 109.822 108.800 0.010 0.000 2.205 414 G HA2 -0.209 3.751 3.960 0.000 0.000 0.261 414 G HA3 -0.209 3.751 3.960 0.000 0.000 0.261 414 G C 0.076 174.975 174.900 -0.001 0.000 0.980 414 G CA 0.093 45.196 45.100 0.006 0.000 0.632 414 G HN 0.390 nan 8.290 nan 0.000 0.533 415 L N 1.576 122.794 121.223 -0.008 0.000 2.474 415 L HA 0.416 4.756 4.340 0.000 0.000 0.259 415 L C 1.455 178.318 176.870 -0.012 0.000 1.232 415 L CA 0.684 55.514 54.840 -0.017 0.000 0.821 415 L CB 0.605 42.645 42.059 -0.031 0.000 1.108 415 L HN 0.368 nan 8.230 nan 0.000 0.495 416 D N -1.302 119.088 120.400 -0.016 0.000 2.358 416 D HA 0.128 4.768 4.640 0.000 0.000 0.224 416 D C -0.002 176.290 176.300 -0.013 0.000 1.123 416 D CA -0.244 53.749 54.000 -0.011 0.000 0.833 416 D CB -0.233 40.560 40.800 -0.011 0.000 0.946 416 D HN 0.448 nan 8.370 nan 0.000 0.505 417 c N -1.828 116.760 118.600 -0.019 0.000 3.332 417 c HA 0.692 5.262 4.570 0.000 0.000 0.329 417 c C -0.565 173.508 174.090 -0.028 0.000 1.434 417 c CA -1.367 54.949 56.329 -0.023 0.000 1.314 417 c CB 0.551 43.042 42.510 -0.031 0.000 1.664 417 c HN 0.114 nan 8.230 nan 0.000 0.457 418 I N 2.293 122.844 120.570 -0.032 0.000 2.297 418 I HA 0.366 4.536 4.170 0.000 0.000 0.291 418 I C 0.635 176.696 176.117 -0.093 0.000 1.033 418 I CA -0.037 61.243 61.300 -0.033 0.000 1.253 418 I CB 0.619 38.621 38.000 0.004 0.000 1.396 418 I HN 0.714 nan 8.210 nan 0.000 0.476 419 R N 9.620 130.053 120.500 -0.112 0.000 2.316 419 R HA 0.292 4.632 4.340 0.000 0.000 0.314 419 R C -2.427 173.708 176.300 -0.275 0.000 1.069 419 R CA -1.199 54.784 56.100 -0.194 0.000 0.959 419 R CB 0.713 30.903 30.300 -0.184 0.000 0.987 419 R HN 0.258 nan 8.270 nan 0.000 0.446 420 P HA 0.161 nan 4.420 nan 0.000 0.286 420 P C -0.817 176.262 177.300 -0.369 0.000 1.269 420 P CA -0.401 62.309 63.100 -0.650 0.000 0.787 420 P CB 1.110 32.078 31.700 -1.220 0.000 0.920 421 c N 3.896 122.276 118.600 -0.367 0.000 3.044 421 c HA 0.838 5.408 4.570 0.000 0.000 0.315 421 c C -0.299 173.628 174.090 -0.273 0.000 1.320 421 c CA -0.313 55.726 56.329 -0.483 0.000 1.582 421 c CB 1.310 42.889 42.510 -1.552 0.000 2.039 421 c HN 0.715 nan 8.230 nan 0.000 0.466 422 F N 0.038 119.819 119.950 -0.282 0.000 2.645 422 F HA 0.867 5.394 4.527 0.000 0.000 0.310 422 F C -1.266 174.644 175.800 0.182 0.000 1.102 422 F CA -1.156 56.645 58.000 -0.331 0.000 0.952 422 F CB 0.893 39.267 39.000 -1.043 0.000 1.326 422 F HN 0.823 nan 8.300 nan 0.000 0.456 423 W N 1.490 122.956 121.300 0.276 0.000 2.820 423 W HA 0.871 5.531 4.660 0.000 0.000 0.350 423 W C -2.256 174.402 176.519 0.232 0.000 1.116 423 W CA -1.585 55.878 57.345 0.196 0.000 1.146 423 W CB 1.059 30.634 29.460 0.193 0.000 1.433 423 W HN 0.535 nan 8.180 nan 0.000 0.561 424 V N 1.274 121.518 119.914 0.550 0.000 2.638 424 V HA 0.192 4.312 4.120 0.000 0.000 0.306 424 V C -0.269 176.112 176.094 0.478 0.000 1.052 424 V CA -0.826 61.679 62.300 0.341 0.000 0.885 424 V CB 1.685 33.479 31.823 -0.047 0.000 0.999 424 V HN 0.627 nan 8.190 nan 0.000 0.424 425 E N 4.644 125.171 120.200 0.545 0.000 2.229 425 E HA 0.445 4.795 4.350 0.000 0.000 0.283 425 E C -1.283 175.483 176.600 0.277 0.000 1.030 425 E CA -0.548 56.079 56.400 0.379 0.000 0.836 425 E CB 1.025 30.972 29.700 0.412 0.000 1.068 425 E HN 0.637 nan 8.360 nan 0.000 0.401 426 L N 6.913 128.265 121.223 0.214 0.000 2.287 426 L HA 0.399 4.739 4.340 0.000 0.000 0.280 426 L C -0.053 176.921 176.870 0.173 0.000 1.055 426 L CA -0.555 54.415 54.840 0.217 0.000 0.863 426 L CB 0.473 42.658 42.059 0.211 0.000 1.245 426 L HN 0.500 nan 8.230 nan 0.000 0.432 427 I N 4.133 124.796 120.570 0.155 0.000 2.416 427 I HA 0.276 4.446 4.170 0.000 0.000 0.288 427 I C 0.206 176.306 176.117 -0.027 0.000 1.051 427 I CA -0.265 61.066 61.300 0.051 0.000 1.375 427 I CB 0.483 38.483 38.000 -0.000 0.000 1.407 427 I HN 0.520 nan 8.210 nan 0.000 0.516 428 R N 4.363 124.834 120.500 -0.048 0.000 2.803 428 R HA 0.800 5.140 4.340 0.000 0.000 0.276 428 R C 0.221 176.267 176.300 -0.424 0.000 0.978 428 R CA -0.483 55.511 56.100 -0.177 0.000 0.939 428 R CB 1.605 31.914 30.300 0.016 0.000 1.179 428 R HN 0.897 nan 8.270 nan 0.000 0.472 429 G N 1.560 109.954 108.800 -0.678 0.000 2.445 429 G HA2 -0.225 3.735 3.960 0.000 0.000 0.212 429 G HA3 -0.225 3.735 3.960 0.000 0.000 0.212 429 G C -0.791 173.750 174.900 -0.598 0.000 1.217 429 G CA -0.694 43.850 45.100 -0.926 0.000 1.002 429 G HN 0.492 nan 8.290 nan 0.000 0.574 430 R N 1.307 121.514 120.500 -0.488 0.000 2.641 430 R HA 0.424 4.764 4.340 0.000 0.000 0.269 430 R C -1.282 174.861 176.300 -0.261 0.000 1.074 430 R CA -0.661 55.247 56.100 -0.321 0.000 1.133 430 R CB 0.828 30.989 30.300 -0.232 0.000 1.029 430 R HN 0.347 nan 8.270 nan 0.000 0.488 431 P HA 0.015 nan 4.420 nan 0.000 0.239 431 P C 0.204 177.366 177.300 -0.229 0.000 1.188 431 P CA 0.617 63.605 63.100 -0.185 0.000 0.794 431 P CB 0.431 32.059 31.700 -0.119 0.000 0.937 432 K N 0.357 120.541 120.400 -0.360 0.000 2.148 432 K HA 0.017 4.337 4.320 0.000 0.000 0.204 432 K C 0.916 177.342 176.600 -0.290 0.000 1.050 432 K CA 0.984 57.017 56.287 -0.423 0.000 0.942 432 K CB 0.006 31.891 32.500 -1.025 0.000 0.724 432 K HN 0.435 nan 8.250 nan 0.000 0.446 436 T N -1.044 113.334 114.554 -0.293 0.000 2.888 436 T HA 0.737 5.087 4.350 0.000 0.000 0.288 436 T C 1.181 175.724 174.700 -0.261 0.000 1.063 436 T CA -0.863 61.019 62.100 -0.363 0.000 1.010 436 T CB 1.014 69.278 68.868 -1.006 0.000 1.214 436 T HN 0.732 nan 8.240 nan 0.000 0.533 437 I N -2.096 118.425 120.570 -0.082 0.000 3.578 437 I HA 0.383 4.553 4.170 0.000 0.000 0.295 437 I C 0.216 176.377 176.117 0.073 0.000 1.280 437 I CA -0.724 60.594 61.300 0.030 0.000 1.347 437 I CB -0.132 37.946 38.000 0.130 0.000 1.051 437 I HN 0.597 nan 8.210 nan 0.000 0.460 438 W N 0.858 122.124 121.300 -0.056 0.000 2.929 438 W HA 0.716 5.376 4.660 0.000 0.000 0.345 438 W C -1.351 175.116 176.519 -0.086 0.000 1.151 438 W CA -1.067 56.243 57.345 -0.059 0.000 1.111 438 W CB 0.620 30.046 29.460 -0.057 0.000 1.449 438 W HN -0.328 nan 8.180 nan 0.000 0.572 439 T N 1.618 116.328 114.554 0.261 0.000 2.971 439 T HA 0.470 4.820 4.350 0.000 0.000 0.304 439 T C -1.139 173.737 174.700 0.294 0.000 1.038 439 T CA -0.259 61.912 62.100 0.117 0.000 1.007 439 T CB 2.036 70.896 68.868 -0.014 0.000 1.055 439 T HN 0.530 nan 8.240 nan 0.000 0.451 440 S N 0.893 116.779 115.700 0.310 0.000 2.656 440 S HA 0.897 5.367 4.470 0.000 0.000 0.273 440 S C -1.046 173.637 174.600 0.137 0.000 1.168 440 S CA -0.516 57.815 58.200 0.218 0.000 0.817 440 S CB 1.762 65.089 63.200 0.212 0.000 1.146 440 S HN 1.074 nan 8.310 nan 0.000 0.475 441 G N 0.724 109.571 108.800 0.078 0.000 2.620 441 G HA2 0.603 4.563 3.960 0.000 0.000 0.301 441 G HA3 0.603 4.563 3.960 0.000 0.000 0.301 441 G C -1.007 173.914 174.900 0.036 0.000 1.347 441 G CA -0.289 44.850 45.100 0.065 0.000 0.971 441 G HN 0.630 nan 8.290 nan 0.000 0.488 442 S N -0.801 114.937 115.700 0.063 0.000 2.730 442 S HA 0.833 5.303 4.470 0.000 0.000 0.284 442 S C 0.359 174.990 174.600 0.051 0.000 1.153 442 S CA -0.300 57.924 58.200 0.039 0.000 0.995 442 S CB 1.338 64.584 63.200 0.077 0.000 1.058 442 S HN 1.317 nan 8.310 nan 0.000 0.552 443 S N 0.479 116.196 115.700 0.027 0.000 2.549 443 S HA 0.784 5.254 4.470 0.000 0.000 0.280 443 S C -0.765 173.866 174.600 0.053 0.000 1.109 443 S CA -0.915 57.321 58.200 0.061 0.000 0.905 443 S CB 0.876 64.070 63.200 -0.010 0.000 1.081 443 S HN 0.720 nan 8.310 nan 0.000 0.477 444 I N -0.537 120.094 120.570 0.103 0.000 2.892 444 I HA 0.930 5.100 4.170 0.000 0.000 0.306 444 I C -0.595 175.521 176.117 -0.003 0.000 1.078 444 I CA -0.955 60.340 61.300 -0.009 0.000 1.032 444 I CB 2.266 40.294 38.000 0.047 0.000 1.229 444 I HN 0.895 nan 8.210 nan 0.000 0.435 445 S N 2.016 117.549 115.700 -0.278 0.000 2.579 445 S HA 0.819 5.289 4.470 0.000 0.000 0.272 445 S C -1.355 172.880 174.600 -0.609 0.000 1.141 445 S CA -0.606 57.504 58.200 -0.149 0.000 0.843 445 S CB 1.813 65.156 63.200 0.237 0.000 1.122 445 S HN 0.581 nan 8.310 nan 0.000 0.468 446 F N -0.380 119.329 119.950 -0.401 0.000 2.599 446 F HA 0.748 5.275 4.527 0.000 0.000 0.311 446 F C -0.079 175.607 175.800 -0.189 0.000 1.076 446 F CA -0.843 56.965 58.000 -0.319 0.000 0.937 446 F CB 1.837 40.553 39.000 -0.472 0.000 1.282 446 F HN 0.829 nan 8.300 nan 0.000 0.460 447 c N 0.866 119.533 118.600 0.112 0.000 2.614 447 c HA 0.654 5.224 4.570 0.000 0.000 0.320 447 c C 1.573 175.635 174.090 -0.047 0.000 1.200 447 c CA -0.173 56.120 56.329 -0.060 0.000 1.700 447 c CB 1.250 43.568 42.510 -0.320 0.000 2.275 447 c HN 1.078 nan 8.230 nan 0.000 0.492 448 G N 1.086 109.723 108.800 -0.271 0.000 2.988 448 G HA2 0.043 4.003 3.960 0.000 0.000 0.204 448 G HA3 0.043 4.003 3.960 0.000 0.000 0.204 448 G C 0.348 174.880 174.900 -0.613 0.000 1.378 448 G CA 1.717 46.420 45.100 -0.662 0.000 0.781 448 G HN 1.418 nan 8.290 nan 0.000 0.738 449 V N -0.469 119.203 119.914 -0.404 0.000 3.345 449 V HA -0.147 3.973 4.120 0.000 0.000 0.481 449 V C 0.593 176.503 176.094 -0.307 0.000 0.682 449 V CA 0.440 62.564 62.300 -0.293 0.000 2.024 449 V CB -0.472 31.225 31.823 -0.210 0.000 2.475 449 V HN 0.783 nan 8.190 nan 0.000 0.501 450 N N 1.114 119.686 118.700 -0.213 0.000 2.299 450 N HA 0.096 4.836 4.740 0.000 0.000 0.187 450 N C 0.907 176.339 175.510 -0.131 0.000 1.099 450 N CA 0.860 53.800 53.050 -0.183 0.000 0.867 450 N CB 0.424 38.824 38.487 -0.146 0.000 0.974 450 N HN 0.997 nan 8.380 nan 0.000 0.477 451 S N -1.113 114.522 115.700 -0.108 0.000 2.552 451 S HA 0.265 4.735 4.470 0.000 0.000 0.271 451 S C 0.118 174.684 174.600 -0.056 0.000 1.168 451 S CA -0.691 57.469 58.200 -0.068 0.000 1.026 451 S CB 0.711 63.883 63.200 -0.047 0.000 1.120 451 S HN -0.012 nan 8.310 nan 0.000 0.514 452 D N 0.543 120.929 120.400 -0.023 0.000 2.348 452 D HA 0.624 5.264 4.640 0.000 0.000 0.249 452 D C 0.055 176.372 176.300 0.027 0.000 1.110 452 D CA 0.208 54.208 54.000 0.001 0.000 0.967 452 D CB 1.617 42.425 40.800 0.013 0.000 1.139 452 D HN 0.807 nan 8.370 nan 0.000 0.466 453 T N -2.531 112.060 114.554 0.062 0.000 2.681 453 T HA 0.688 5.038 4.350 0.000 0.000 0.296 453 T C -0.535 174.260 174.700 0.158 0.000 1.157 453 T CA -0.760 61.412 62.100 0.120 0.000 1.025 453 T CB 0.996 69.942 68.868 0.130 0.000 1.441 453 T HN 0.323 nan 8.240 nan 0.000 0.504 454 V N -2.427 117.631 119.914 0.241 0.000 3.087 454 V HA 0.951 5.071 4.120 0.000 0.000 0.306 454 V C 0.162 176.484 176.094 0.379 0.000 1.187 454 V CA -0.578 61.869 62.300 0.245 0.000 0.999 454 V CB 1.345 33.264 31.823 0.158 0.000 1.049 454 V HN 1.474 nan 8.190 nan 0.000 0.431 455 G N 0.913 109.909 108.800 0.326 0.000 2.476 455 G HA2 0.600 4.560 3.960 0.000 0.000 0.269 455 G HA3 0.600 4.560 3.960 0.000 0.000 0.269 455 G C -1.315 173.816 174.900 0.384 0.000 1.195 455 G CA -0.142 45.191 45.100 0.388 0.000 0.843 455 G HN 1.176 nan 8.290 nan 0.000 0.545 456 W N -0.477 120.849 121.300 0.045 0.000 2.822 456 W HA 0.593 5.253 4.660 0.000 0.000 0.438 456 W C -0.993 175.371 176.519 -0.259 0.000 1.022 456 W CA -0.865 56.293 57.345 -0.310 0.000 1.242 456 W CB 1.060 30.011 29.460 -0.848 0.000 1.445 456 W HN 0.684 nan 8.180 nan 0.000 0.621 457 S N 1.856 117.089 115.700 -0.778 0.000 2.707 457 S HA 0.485 4.955 4.470 0.000 0.000 0.312 457 S C -1.411 172.789 174.600 -0.667 0.000 1.116 457 S CA -0.436 57.477 58.200 -0.478 0.000 1.078 457 S CB 0.138 63.104 63.200 -0.391 0.000 0.997 457 S HN 0.318 nan 8.310 nan 0.000 0.477 458 W N 6.659 127.950 121.300 -0.015 0.000 2.147 458 W HA 0.297 4.957 4.660 0.000 0.000 0.325 458 W C -2.616 173.930 176.519 0.045 0.000 0.855 458 W CA -1.902 55.448 57.345 0.008 0.000 1.642 458 W CB 0.479 30.049 29.460 0.183 0.000 1.750 458 W HN 0.517 nan 8.180 nan 0.000 0.359 459 P HA 0.050 nan 4.420 nan 0.000 0.279 459 P C 0.771 178.156 177.300 0.142 0.000 1.282 459 P CA 0.053 63.227 63.100 0.123 0.000 0.788 459 P CB 1.428 33.146 31.700 0.029 0.000 1.139 460 D N -0.580 119.913 120.400 0.155 0.000 2.084 460 D HA -0.083 4.557 4.640 0.000 0.000 0.194 460 D C 1.428 177.808 176.300 0.134 0.000 0.990 460 D CA 2.553 56.647 54.000 0.157 0.000 0.826 460 D CB -0.684 40.228 40.800 0.187 0.000 0.971 460 D HN 0.624 nan 8.370 nan 0.000 0.453 461 G N -0.652 108.222 108.800 0.125 0.000 2.217 461 G HA2 -0.191 3.769 3.960 0.000 0.000 0.246 461 G HA3 -0.191 3.769 3.960 0.000 0.000 0.246 461 G C 0.486 175.469 174.900 0.138 0.000 0.990 461 G CA 0.525 45.688 45.100 0.105 0.000 0.627 461 G HN 0.797 nan 8.290 nan 0.000 0.522 462 A N 0.527 123.459 122.820 0.187 0.000 2.407 462 A HA 0.591 4.911 4.320 0.000 0.000 0.248 462 A C 0.499 178.242 177.584 0.265 0.000 1.082 462 A CA 0.773 52.970 52.037 0.266 0.000 0.785 462 A CB 0.165 19.373 19.000 0.346 0.000 1.020 462 A HN 1.226 nan 8.150 nan 0.000 0.489 463 E N 2.404 122.792 120.200 0.312 0.000 2.129 463 E HA 0.580 4.931 4.350 0.000 0.000 0.268 463 E C -1.031 175.792 176.600 0.372 0.000 0.900 463 E CA -0.605 55.953 56.400 0.263 0.000 0.755 463 E CB 0.821 30.625 29.700 0.173 0.000 1.117 463 E HN 0.513 nan 8.360 nan 0.000 0.410 464 L N 3.102 124.492 121.223 0.279 0.000 2.365 464 L HA 0.590 4.930 4.340 0.000 0.000 0.267 464 L C -1.519 175.469 176.870 0.196 0.000 1.033 464 L CA -2.318 52.684 54.840 0.269 0.000 0.802 464 L CB 0.253 42.358 42.059 0.075 0.000 1.267 464 L HN 0.594 nan 8.230 nan 0.000 0.457 465 P HA 0.297 nan 4.420 nan 0.000 0.275 465 P C -0.988 176.604 177.300 0.487 0.000 1.266 465 P CA -0.319 62.927 63.100 0.242 0.000 0.793 465 P CB 0.710 32.502 31.700 0.154 0.000 1.074 466 F N -0.675 119.443 119.950 0.280 0.000 2.403 466 F HA 0.173 4.700 4.527 0.000 0.000 0.326 466 F C 2.143 178.022 175.800 0.131 0.000 1.099 466 F CA -1.005 57.114 58.000 0.198 0.000 1.036 466 F CB -0.627 38.486 39.000 0.188 0.000 1.336 466 F HN 0.230 nan 8.300 nan 0.000 0.497 467 T N 1.117 115.793 114.554 0.203 0.000 2.869 467 T HA -0.058 4.292 4.350 0.000 0.000 0.270 467 T C 0.793 175.576 174.700 0.139 0.000 1.082 467 T CA 1.182 63.348 62.100 0.109 0.000 1.123 467 T CB -0.595 68.286 68.868 0.022 0.000 0.856 467 T HN 0.389 nan 8.240 nan 0.000 0.499 468 I N 0.000 120.698 120.570 0.213 0.000 2.984 468 I HA 0.000 4.170 4.170 0.000 0.000 0.288 468 I CA 0.000 61.423 61.300 0.205 0.000 1.566 468 I CB 0.000 38.100 38.000 0.166 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494