REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2hu4_1_E DATA FIRST_RESID 83 DATA SEQUENCE VKLAGNSSLc PINGWAVYSK DNSIRIGSKG DVFVIREPFI ScSHLEcRTF DATA SEQUENCE FLTQGALLND KHSNGTVKDR SPHRTLMSCP VGEAPSYNSR FESVAWSASA DATA SEQUENCE cHDGTSWLTI GISGPDNGAV AVLKYNGIIT DTIKSWRNNI LRTQESEcAc DATA SEQUENCE VNGScFTVMT DGPSNGQASY KIFKMEKGKV VKSVELDAPN YHYEEcScYP DATA SEQUENCE NAGEITcVcR DNWHGSNRPW VSFNXQNLEY QIGYIcSGVF GDNPRPNDGT DATA SEQUENCE GXScXXGPVS XSGAYGVKGF SFKYGNGVWI GRTKSTNSRS GFEMIWDPNG DATA SEQUENCE WTETDSSFSV XKQDIVAITD WSGYSGSFVL TGLDcIRPcF WVELIRGRPK DATA SEQUENCE EXSTIWTSGS SISFcGVNSD TVGWSWPDGA ELPFTI VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 83 V HA 0.000 nan 4.120 nan 0.000 0.244 83 V C 0.000 176.037 176.094 -0.095 0.000 1.182 83 V CA 0.000 62.255 62.300 -0.075 0.000 1.235 83 V CB 0.000 31.787 31.823 -0.060 0.000 1.184 84 K N 2.927 123.297 120.400 -0.049 0.000 2.436 84 K HA 0.345 4.665 4.320 -0.000 0.000 0.275 84 K C -0.312 176.274 176.600 -0.024 0.000 0.999 84 K CA -0.186 56.082 56.287 -0.031 0.000 0.980 84 K CB 0.197 32.694 32.500 -0.004 0.000 0.919 84 K HN 0.462 nan 8.250 nan 0.000 0.484 85 L N 2.876 124.094 121.223 -0.008 0.000 2.615 85 L HA 0.030 4.370 4.340 -0.000 0.000 0.271 85 L C 0.010 176.897 176.870 0.029 0.000 1.183 85 L CA 0.664 55.513 54.840 0.014 0.000 0.933 85 L CB -0.435 41.652 42.059 0.046 0.000 1.199 85 L HN 0.734 nan 8.230 nan 0.000 0.487 86 A N 3.647 126.479 122.820 0.021 0.000 2.362 86 A HA 0.570 4.890 4.320 -0.000 0.000 0.276 86 A C 0.910 178.515 177.584 0.034 0.000 1.153 86 A CA 0.158 52.210 52.037 0.026 0.000 0.813 86 A CB 0.237 19.246 19.000 0.014 0.000 1.081 86 A HN 0.864 nan 8.150 nan 0.000 0.507 87 G N 1.224 110.050 108.800 0.044 0.000 4.291 87 G HA2 0.170 4.130 3.960 -0.000 0.000 0.304 87 G HA3 0.170 4.130 3.960 -0.000 0.000 0.304 87 G C 0.466 175.380 174.900 0.023 0.000 1.264 87 G CA 0.185 45.311 45.100 0.044 0.000 1.039 87 G HN 0.935 nan 8.290 nan 0.000 0.578 88 N N -0.980 117.728 118.700 0.014 0.000 2.415 88 N HA 0.016 4.756 4.740 -0.000 0.000 0.176 88 N C 1.386 176.891 175.510 -0.008 0.000 1.042 88 N CA -0.016 53.035 53.050 0.002 0.000 0.902 88 N CB 0.168 38.657 38.487 0.003 0.000 0.986 88 N HN 0.174 nan 8.380 nan 0.000 0.447 89 S N 0.119 115.815 115.700 -0.007 0.000 2.598 89 S HA 0.173 4.643 4.470 -0.000 0.000 0.256 89 S C 0.036 174.620 174.600 -0.026 0.000 1.350 89 S CA -0.416 57.775 58.200 -0.016 0.000 0.984 89 S CB 0.762 63.952 63.200 -0.015 0.000 0.930 89 S HN 0.281 nan 8.310 nan 0.000 0.577 90 S N 0.645 116.321 115.700 -0.039 0.000 2.648 90 S HA 0.507 4.977 4.470 -0.000 0.000 0.305 90 S C -0.632 173.916 174.600 -0.087 0.000 1.094 90 S CA -0.783 57.380 58.200 -0.062 0.000 0.983 90 S CB 0.904 64.066 63.200 -0.064 0.000 1.101 90 S HN 0.679 nan 8.310 nan 0.000 0.514 91 L N 1.712 122.842 121.223 -0.154 0.000 2.540 91 L HA 0.050 4.390 4.340 -0.000 0.000 0.276 91 L C 0.031 176.855 176.870 -0.077 0.000 1.212 91 L CA -0.353 54.359 54.840 -0.213 0.000 0.893 91 L CB -0.298 41.452 42.059 -0.515 0.000 1.138 91 L HN 0.688 nan 8.230 nan 0.000 0.491 92 c N 5.009 123.568 118.600 -0.068 0.000 2.657 92 c HA 0.156 4.726 4.570 -0.000 0.000 0.420 92 c C -1.497 172.618 174.090 0.042 0.000 1.323 92 c CA -1.146 55.159 56.329 -0.040 0.000 1.894 92 c CB -0.578 41.868 42.510 -0.108 0.000 2.681 92 c HN 0.533 nan 8.230 nan 0.000 0.613 93 P HA 0.324 nan 4.420 nan 0.000 0.271 93 P C -0.533 176.635 177.300 -0.220 0.000 1.220 93 P CA 0.501 63.559 63.100 -0.069 0.000 0.768 93 P CB 0.491 32.151 31.700 -0.066 0.000 0.848 94 I N -0.051 120.286 120.570 -0.389 0.000 3.206 94 I HA 0.503 4.673 4.170 -0.000 0.000 0.313 94 I C 0.256 176.132 176.117 -0.402 0.000 1.103 94 I CA -1.071 59.963 61.300 -0.442 0.000 0.985 94 I CB 2.048 39.643 38.000 -0.674 0.000 1.240 94 I HN 0.046 nan 8.210 nan 0.000 0.464 95 N N 0.363 118.844 118.700 -0.365 0.000 2.325 95 N HA 0.345 5.085 4.740 -0.000 0.000 0.220 95 N C 0.260 175.693 175.510 -0.129 0.000 1.176 95 N CA 0.474 53.395 53.050 -0.215 0.000 0.861 95 N CB 1.971 40.365 38.487 -0.155 0.000 1.230 95 N HN 0.930 nan 8.380 nan 0.000 0.479 96 G N -0.440 108.115 108.800 -0.408 0.000 2.561 96 G HA2 0.483 4.443 3.960 -0.000 0.000 0.310 96 G HA3 0.483 4.443 3.960 -0.000 0.000 0.310 96 G C -2.166 172.203 174.900 -0.884 0.000 1.292 96 G CA -0.734 44.107 45.100 -0.432 0.000 0.811 96 G HN 0.042 nan 8.290 nan 0.000 0.482 97 W N -0.052 121.204 121.300 -0.073 0.000 2.785 97 W HA 0.740 5.399 4.660 -0.000 0.000 0.333 97 W C 0.068 176.670 176.519 0.138 0.000 1.062 97 W CA -0.659 56.685 57.345 -0.001 0.000 1.233 97 W CB 2.447 31.921 29.460 0.023 0.000 1.413 97 W HN 0.758 nan 8.180 nan 0.000 0.489 98 A N 2.234 125.253 122.820 0.331 0.000 2.318 98 A HA 0.723 5.043 4.320 -0.000 0.000 0.324 98 A C -0.459 177.260 177.584 0.224 0.000 1.170 98 A CA -0.822 51.368 52.037 0.255 0.000 0.810 98 A CB 0.445 19.514 19.000 0.114 0.000 1.198 98 A HN 0.570 nan 8.150 nan 0.000 0.484 99 V N 2.050 121.984 119.914 0.033 0.000 2.644 99 V HA -0.075 4.045 4.120 -0.000 0.000 0.305 99 V C 0.789 176.739 176.094 -0.239 0.000 1.053 99 V CA 0.780 62.772 62.300 -0.515 0.000 1.186 99 V CB -0.628 30.802 31.823 -0.654 0.000 0.895 99 V HN 0.975 nan 8.190 nan 0.000 0.490 100 Y N 3.040 123.046 120.300 -0.490 0.000 2.609 100 Y HA 0.319 4.869 4.550 -0.000 0.000 0.281 100 Y C 1.229 176.991 175.900 -0.230 0.000 1.132 100 Y CA 0.634 58.591 58.100 -0.238 0.000 1.264 100 Y CB 0.734 39.130 38.460 -0.106 0.000 1.325 100 Y HN 0.869 nan 8.280 nan 0.000 0.514 101 S N -0.088 115.420 115.700 -0.321 0.000 2.615 101 S HA 0.546 5.016 4.470 -0.000 0.000 0.269 101 S C -1.502 172.933 174.600 -0.276 0.000 1.161 101 S CA -0.991 57.019 58.200 -0.317 0.000 0.817 101 S CB 2.650 65.673 63.200 -0.295 0.000 1.131 101 S HN 0.164 nan 8.310 nan 0.000 0.467 102 K N 0.574 120.863 120.400 -0.185 0.000 2.589 102 K HA 0.320 4.640 4.320 -0.000 0.000 0.253 102 K C -1.160 175.395 176.600 -0.075 0.000 0.974 102 K CA -0.328 55.895 56.287 -0.107 0.000 0.835 102 K CB 1.245 33.712 32.500 -0.056 0.000 1.272 102 K HN 0.757 nan 8.250 nan 0.000 0.444 103 D N 2.529 122.892 120.400 -0.062 0.000 2.367 103 D HA -0.009 4.631 4.640 -0.000 0.000 0.207 103 D C -0.127 176.150 176.300 -0.038 0.000 1.034 103 D CA 0.149 54.109 54.000 -0.067 0.000 0.861 103 D CB -0.206 40.535 40.800 -0.098 0.000 0.943 103 D HN 0.770 nan 8.370 nan 0.000 0.515 104 N N -0.278 118.419 118.700 -0.004 0.000 2.678 104 N HA -0.293 4.447 4.740 -0.000 0.000 0.249 104 N C 0.910 176.424 175.510 0.008 0.000 1.119 104 N CA 0.664 53.726 53.050 0.021 0.000 0.718 104 N CB -1.097 37.404 38.487 0.023 0.000 1.060 104 N HN 0.385 nan 8.380 nan 0.000 0.552 105 S N -0.196 115.491 115.700 -0.021 0.000 2.380 105 S HA -0.232 4.238 4.470 -0.000 0.000 0.229 105 S C 1.525 176.120 174.600 -0.008 0.000 1.043 105 S CA 1.476 59.647 58.200 -0.048 0.000 1.038 105 S CB -0.282 62.859 63.200 -0.098 0.000 0.872 105 S HN 0.502 nan 8.310 nan 0.000 0.456 106 I N 1.165 121.765 120.570 0.050 0.000 2.406 106 I HA -0.028 4.142 4.170 -0.000 0.000 0.249 106 I C 3.041 179.281 176.117 0.205 0.000 1.122 106 I CA 0.797 62.174 61.300 0.129 0.000 1.431 106 I CB -0.297 37.805 38.000 0.169 0.000 1.087 106 I HN 0.216 nan 8.210 nan 0.000 0.424 107 R N 0.836 121.425 120.500 0.147 0.000 2.096 107 R HA -0.093 4.247 4.340 -0.000 0.000 0.235 107 R C 2.243 178.565 176.300 0.036 0.000 1.127 107 R CA 1.371 57.544 56.100 0.121 0.000 0.968 107 R CB -0.193 30.159 30.300 0.087 0.000 0.861 107 R HN 0.349 nan 8.270 nan 0.000 0.440 108 I N -0.656 119.921 120.570 0.011 0.000 2.406 108 I HA -0.069 4.101 4.170 -0.000 0.000 0.249 108 I C 2.367 178.446 176.117 -0.064 0.000 1.122 108 I CA 0.967 62.247 61.300 -0.033 0.000 1.431 108 I CB -0.376 37.601 38.000 -0.038 0.000 1.087 108 I HN 0.265 nan 8.210 nan 0.000 0.424 109 G N -0.138 108.634 108.800 -0.046 0.000 2.498 109 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.219 109 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.219 109 G C 1.708 176.528 174.900 -0.133 0.000 1.119 109 G CA 0.949 46.002 45.100 -0.079 0.000 0.766 109 G HN 0.368 nan 8.290 nan 0.000 0.552 110 S N -0.436 115.133 115.700 -0.218 0.000 2.420 110 S HA -0.117 4.353 4.470 -0.000 0.000 0.237 110 S C 2.055 176.446 174.600 -0.348 0.000 1.023 110 S CA 2.163 60.022 58.200 -0.568 0.000 0.991 110 S CB -0.147 62.662 63.200 -0.652 0.000 0.792 110 S HN 0.575 nan 8.310 nan 0.000 0.488 111 K N -1.098 119.176 120.400 -0.209 0.000 2.493 111 K HA 0.235 4.555 4.320 -0.000 0.000 0.201 111 K C 0.878 177.413 176.600 -0.108 0.000 1.355 111 K CA 0.452 56.651 56.287 -0.147 0.000 0.953 111 K CB 0.194 32.623 32.500 -0.117 0.000 1.316 111 K HN 0.280 nan 8.250 nan 0.000 0.522 112 G N 1.332 110.072 108.800 -0.101 0.000 2.503 112 G HA2 0.086 4.046 3.960 -0.000 0.000 0.257 112 G HA3 0.086 4.046 3.960 -0.000 0.000 0.257 112 G C -0.739 174.091 174.900 -0.116 0.000 1.214 112 G CA -0.373 44.679 45.100 -0.080 0.000 0.839 112 G HN 0.203 nan 8.290 nan 0.000 0.559 113 D N 1.061 121.395 120.400 -0.111 0.000 2.541 113 D HA 0.150 4.790 4.640 -0.000 0.000 0.231 113 D C 0.202 176.268 176.300 -0.390 0.000 1.163 113 D CA 0.419 54.274 54.000 -0.241 0.000 1.077 113 D CB 0.573 41.223 40.800 -0.251 0.000 1.110 113 D HN -0.036 nan 8.370 nan 0.000 0.499 114 V N 2.248 121.976 119.914 -0.309 0.000 2.459 114 V HA 0.306 4.426 4.120 -0.000 0.000 0.295 114 V C 0.472 176.404 176.094 -0.270 0.000 1.029 114 V CA -0.967 61.150 62.300 -0.304 0.000 0.874 114 V CB 1.149 32.861 31.823 -0.184 0.000 0.985 114 V HN 0.212 nan 8.190 nan 0.000 0.438 115 F N 2.833 122.655 119.950 -0.213 0.000 2.572 115 F HA 0.193 4.720 4.527 -0.000 0.000 0.370 115 F C 0.673 176.376 175.800 -0.161 0.000 1.103 115 F CA 0.196 58.095 58.000 -0.168 0.000 1.286 115 F CB 1.052 39.958 39.000 -0.156 0.000 1.105 115 F HN 0.384 nan 8.300 nan 0.000 0.583 116 V N 6.960 126.950 119.914 0.127 0.000 2.530 116 V HA 0.530 4.649 4.120 -0.000 0.000 0.282 116 V C -0.218 175.921 176.094 0.075 0.000 1.048 116 V CA -0.238 62.091 62.300 0.049 0.000 0.997 116 V CB 0.346 32.202 31.823 0.055 0.000 0.987 116 V HN 0.673 nan 8.190 nan 0.000 0.477 117 I N 4.230 124.824 120.570 0.040 0.000 3.509 117 I HA 0.861 5.031 4.170 -0.000 0.000 0.311 117 I C -0.770 175.374 176.117 0.045 0.000 1.178 117 I CA -1.312 60.011 61.300 0.037 0.000 0.963 117 I CB 2.364 40.341 38.000 -0.039 0.000 1.352 117 I HN 0.563 nan 8.210 nan 0.000 0.482 118 R N 0.515 121.043 120.500 0.046 0.000 2.741 118 R HA 0.260 4.600 4.340 -0.000 0.000 0.276 118 R C -1.485 174.836 176.300 0.035 0.000 1.028 118 R CA -0.820 55.290 56.100 0.016 0.000 0.865 118 R CB 1.182 31.481 30.300 -0.002 0.000 1.268 118 R HN 0.856 nan 8.270 nan 0.000 0.475 119 E N 0.091 120.283 120.200 -0.014 0.000 2.210 119 E HA -0.164 4.186 4.350 -0.000 0.000 0.201 119 E C -2.383 174.298 176.600 0.136 0.000 1.339 119 E CA 0.697 57.147 56.400 0.084 0.000 0.699 119 E CB -1.104 28.680 29.700 0.138 0.000 1.126 119 E HN 0.285 nan 8.360 nan 0.000 0.355 120 P HA 0.556 nan 4.420 nan 0.000 0.280 120 P C -0.391 176.593 177.300 -0.528 0.000 1.272 120 P CA -0.537 62.467 63.100 -0.161 0.000 0.819 120 P CB 0.760 32.341 31.700 -0.199 0.000 1.122 121 F N -1.924 117.594 119.950 -0.719 0.000 2.704 121 F HA 0.529 5.056 4.527 -0.000 0.000 0.312 121 F C -1.839 173.674 175.800 -0.477 0.000 1.108 121 F CA -1.176 56.166 58.000 -1.097 0.000 1.005 121 F CB 0.107 38.841 39.000 -0.444 0.000 1.277 121 F HN 0.042 nan 8.300 nan 0.000 0.445 122 I N 2.554 122.899 120.570 -0.374 0.000 2.498 122 I HA 0.700 4.870 4.170 -0.000 0.000 0.301 122 I C -0.096 176.080 176.117 0.099 0.000 0.984 122 I CA -0.822 60.293 61.300 -0.308 0.000 1.204 122 I CB 1.821 39.301 38.000 -0.868 0.000 1.362 122 I HN 0.746 nan 8.210 nan 0.000 0.471 123 S N 3.940 119.810 115.700 0.283 0.000 2.533 123 S HA 0.589 5.059 4.470 -0.000 0.000 0.271 123 S C -1.072 173.930 174.600 0.669 0.000 1.143 123 S CA -0.521 58.031 58.200 0.587 0.000 0.891 123 S CB 1.069 64.708 63.200 0.732 0.000 1.105 123 S HN 0.701 nan 8.310 nan 0.000 0.468 124 c N 2.657 121.590 118.600 0.556 0.000 2.486 124 c HA 0.957 5.527 4.570 -0.000 0.000 0.348 124 c C 1.010 175.164 174.090 0.107 0.000 1.203 124 c CA -0.556 56.014 56.329 0.401 0.000 1.911 124 c CB 1.194 43.889 42.510 0.309 0.000 2.340 124 c HN 1.003 nan 8.230 nan 0.000 0.511 125 S N 0.051 115.698 115.700 -0.087 0.000 2.721 125 S HA 0.380 4.850 4.470 -0.000 0.000 0.296 125 S C 0.718 175.182 174.600 -0.226 0.000 1.093 125 S CA -0.209 57.670 58.200 -0.534 0.000 0.959 125 S CB 0.107 62.699 63.200 -1.013 0.000 1.301 125 S HN 0.926 nan 8.310 nan 0.000 0.550 126 H N -0.076 118.776 119.070 -0.363 0.000 2.539 126 H HA 0.397 4.953 4.556 -0.000 0.000 0.267 126 H C 1.086 176.352 175.328 -0.103 0.000 0.982 126 H CA 0.254 56.211 56.048 -0.152 0.000 1.146 126 H CB -0.342 29.358 29.762 -0.104 0.000 1.382 126 H HN 0.456 nan 8.280 nan 0.000 0.577 127 L N 0.096 121.030 121.223 -0.483 0.000 2.766 127 L HA 0.253 4.593 4.340 -0.000 0.000 0.241 127 L C 0.404 177.196 176.870 -0.130 0.000 1.080 127 L CA 0.133 54.783 54.840 -0.316 0.000 0.909 127 L CB 0.581 42.390 42.059 -0.417 0.000 1.277 127 L HN 0.231 nan 8.230 nan 0.000 0.510 128 E N -1.239 118.911 120.200 -0.084 0.000 2.454 128 E HA 0.430 4.780 4.350 -0.000 0.000 0.279 128 E C -1.679 174.996 176.600 0.126 0.000 1.029 128 E CA -0.895 55.522 56.400 0.029 0.000 0.831 128 E CB 2.082 31.798 29.700 0.028 0.000 1.405 128 E HN -0.147 nan 8.360 nan 0.000 0.463 129 c N 0.506 119.198 118.600 0.154 0.000 2.417 129 c HA 0.697 5.266 4.570 -0.000 0.000 0.324 129 c C -0.362 173.783 174.090 0.091 0.000 1.240 129 c CA -0.480 55.975 56.329 0.210 0.000 1.632 129 c CB 0.706 43.386 42.510 0.283 0.000 2.241 129 c HN 0.583 nan 8.230 nan 0.000 0.499 130 R N 0.821 121.346 120.500 0.042 0.000 2.854 130 R HA 0.692 5.032 4.340 -0.000 0.000 0.271 130 R C -1.084 174.999 176.300 -0.362 0.000 0.994 130 R CA -0.532 55.419 56.100 -0.249 0.000 0.945 130 R CB 1.924 31.890 30.300 -0.557 0.000 1.194 130 R HN 0.621 nan 8.270 nan 0.000 0.476 131 T N 2.245 116.522 114.554 -0.462 0.000 2.788 131 T HA 0.419 4.769 4.350 -0.000 0.000 0.296 131 T C -0.734 173.602 174.700 -0.606 0.000 1.009 131 T CA -0.365 61.486 62.100 -0.415 0.000 0.949 131 T CB 0.144 68.882 68.868 -0.216 0.000 0.946 131 T HN 0.177 nan 8.240 nan 0.000 0.453 132 F N 3.770 123.243 119.950 -0.795 0.000 2.377 132 F HA 0.758 5.285 4.527 -0.000 0.000 0.328 132 F C 0.115 175.456 175.800 -0.764 0.000 1.094 132 F CA -0.859 56.503 58.000 -1.062 0.000 1.093 132 F CB 0.918 38.985 39.000 -1.555 0.000 1.214 132 F HN 0.566 nan 8.300 nan 0.000 0.518 133 F N -0.877 118.884 119.950 -0.315 0.000 2.741 133 F HA 0.613 5.140 4.527 -0.000 0.000 0.311 133 F C -2.207 173.514 175.800 -0.132 0.000 1.149 133 F CA -1.659 56.222 58.000 -0.199 0.000 0.930 133 F CB 1.009 39.879 39.000 -0.216 0.000 1.312 133 F HN 0.150 nan 8.300 nan 0.000 0.450 134 L N 2.813 124.138 121.223 0.170 0.000 2.277 134 L HA 0.493 4.832 4.340 -0.000 0.000 0.284 134 L C 0.398 177.340 176.870 0.121 0.000 1.028 134 L CA -0.620 54.275 54.840 0.091 0.000 0.835 134 L CB 1.507 43.630 42.059 0.106 0.000 1.215 134 L HN 0.987 nan 8.230 nan 0.000 0.425 135 T N -0.649 113.941 114.554 0.061 0.000 2.729 135 T HA 0.158 4.508 4.350 -0.000 0.000 0.298 135 T C 0.518 175.247 174.700 0.049 0.000 1.013 135 T CA -0.395 61.706 62.100 0.001 0.000 0.957 135 T CB 1.168 69.860 68.868 -0.293 0.000 1.130 135 T HN 0.502 nan 8.240 nan 0.000 0.526 136 Q N -0.504 119.345 119.800 0.081 0.000 2.112 136 Q HA 0.255 4.595 4.340 -0.000 0.000 0.222 136 Q C 1.171 177.257 176.000 0.144 0.000 0.798 136 Q CA 0.373 56.250 55.803 0.124 0.000 1.060 136 Q CB 0.819 29.634 28.738 0.128 0.000 1.184 136 Q HN 1.240 nan 8.270 nan 0.000 0.475 137 G N 1.223 110.098 108.800 0.125 0.000 2.198 137 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.260 137 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.260 137 G C 0.142 175.122 174.900 0.132 0.000 1.025 137 G CA 0.564 45.744 45.100 0.133 0.000 0.769 137 G HN 0.607 nan 8.290 nan 0.000 0.507 138 A N -1.329 121.609 122.820 0.197 0.000 2.602 138 A HA 0.879 5.199 4.320 -0.000 0.000 0.290 138 A C -0.597 177.072 177.584 0.141 0.000 1.114 138 A CA -0.722 51.404 52.037 0.147 0.000 0.683 138 A CB 1.102 20.185 19.000 0.138 0.000 1.281 138 A HN 0.836 nan 8.150 nan 0.000 0.416 139 L N 0.520 121.758 121.223 0.025 0.000 2.330 139 L HA 0.528 4.868 4.340 -0.000 0.000 0.271 139 L C -0.443 176.361 176.870 -0.110 0.000 1.013 139 L CA -0.822 53.971 54.840 -0.077 0.000 0.816 139 L CB 1.466 43.429 42.059 -0.160 0.000 1.287 139 L HN 0.652 nan 8.230 nan 0.000 0.435 140 L N 2.260 123.378 121.223 -0.175 0.000 2.483 140 L HA 0.035 4.375 4.340 -0.000 0.000 0.276 140 L C 0.871 177.613 176.870 -0.212 0.000 1.213 140 L CA 0.248 54.917 54.840 -0.285 0.000 0.843 140 L CB -0.132 41.767 42.059 -0.267 0.000 1.107 140 L HN 0.738 nan 8.230 nan 0.000 0.487 141 N N 0.875 119.431 118.700 -0.241 0.000 2.776 141 N HA -0.202 4.538 4.740 -0.000 0.000 0.250 141 N C -0.778 174.686 175.510 -0.076 0.000 1.112 141 N CA 1.117 54.103 53.050 -0.107 0.000 0.733 141 N CB -0.802 37.618 38.487 -0.111 0.000 1.097 141 N HN 0.841 nan 8.380 nan 0.000 0.558 142 D N -0.803 119.552 120.400 -0.075 0.000 2.601 142 D HA 0.334 4.974 4.640 -0.000 0.000 0.230 142 D C 1.261 177.540 176.300 -0.035 0.000 1.106 142 D CA -0.505 53.476 54.000 -0.033 0.000 0.873 142 D CB 0.995 41.798 40.800 0.004 0.000 1.515 142 D HN 0.126 nan 8.370 nan 0.000 0.468 143 K N 1.229 121.578 120.400 -0.085 0.000 2.103 143 K HA -0.203 4.117 4.320 -0.000 0.000 0.207 143 K C 0.980 177.462 176.600 -0.196 0.000 1.048 143 K CA 1.172 57.363 56.287 -0.159 0.000 0.930 143 K CB -0.297 32.052 32.500 -0.251 0.000 0.716 143 K HN 0.485 nan 8.250 nan 0.000 0.444 144 H N 0.622 119.695 119.070 0.005 0.000 2.567 144 H HA 0.006 4.562 4.556 -0.000 0.000 0.276 144 H C 1.628 176.974 175.328 0.030 0.000 1.016 144 H CA 1.050 57.103 56.048 0.007 0.000 1.186 144 H CB 0.239 29.993 29.762 -0.013 0.000 1.351 144 H HN 0.400 nan 8.280 nan 0.000 0.605 145 S N -0.170 115.587 115.700 0.095 0.000 2.558 145 S HA -0.056 4.414 4.470 -0.000 0.000 0.217 145 S C 1.282 175.977 174.600 0.159 0.000 0.975 145 S CA -0.170 58.090 58.200 0.099 0.000 0.912 145 S CB -0.055 63.141 63.200 -0.007 0.000 0.776 145 S HN 0.457 nan 8.310 nan 0.000 0.526 146 N N 0.852 119.622 118.700 0.117 0.000 2.063 146 N HA -0.125 4.615 4.740 -0.000 0.000 0.180 146 N C 1.206 176.787 175.510 0.117 0.000 1.088 146 N CA 1.135 54.253 53.050 0.113 0.000 0.924 146 N CB -0.542 37.979 38.487 0.056 0.000 0.912 146 N HN 0.397 nan 8.380 nan 0.000 0.578 147 G N -0.375 108.471 108.800 0.078 0.000 3.311 147 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.207 147 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.207 147 G C 0.682 175.625 174.900 0.072 0.000 1.195 147 G CA 0.786 45.922 45.100 0.060 0.000 1.429 147 G HN 0.648 nan 8.290 nan 0.000 0.523 148 T N -2.453 112.164 114.554 0.106 0.000 3.541 148 T HA 0.059 4.409 4.350 -0.000 0.000 0.255 148 T C 1.628 176.372 174.700 0.073 0.000 1.158 148 T CA 0.445 62.611 62.100 0.109 0.000 1.000 148 T CB 0.179 69.140 68.868 0.155 0.000 1.008 148 T HN 0.084 nan 8.240 nan 0.000 0.568 149 V N 0.818 120.755 119.914 0.038 0.000 3.471 149 V HA 0.028 4.148 4.120 -0.000 0.000 0.258 149 V C 2.504 178.599 176.094 0.001 0.000 1.192 149 V CA 0.563 62.865 62.300 0.005 0.000 1.116 149 V CB -0.298 31.509 31.823 -0.028 0.000 0.792 149 V HN 0.632 nan 8.190 nan 0.000 0.459 150 K N 0.297 120.701 120.400 0.006 0.000 2.286 150 K HA -0.278 4.042 4.320 -0.000 0.000 0.203 150 K C 0.866 177.445 176.600 -0.035 0.000 1.045 150 K CA 1.732 58.011 56.287 -0.013 0.000 0.935 150 K CB -0.246 32.250 32.500 -0.007 0.000 0.737 150 K HN 0.411 nan 8.250 nan 0.000 0.460 151 D N 0.070 120.461 120.400 -0.015 0.000 3.927 151 D HA -0.189 4.451 4.640 -0.000 0.000 0.204 151 D C -0.232 176.034 176.300 -0.057 0.000 1.093 151 D CA 1.846 55.830 54.000 -0.027 0.000 2.340 151 D CB -0.675 40.091 40.800 -0.056 0.000 1.185 151 D HN 0.383 nan 8.370 nan 0.000 0.443 152 R N 0.840 121.230 120.500 -0.183 0.000 2.514 152 R HA 0.653 4.993 4.340 -0.000 0.000 0.301 152 R C -0.212 175.975 176.300 -0.190 0.000 0.962 152 R CA -0.083 55.812 56.100 -0.343 0.000 0.882 152 R CB 2.222 31.992 30.300 -0.883 0.000 1.143 152 R HN 0.381 nan 8.270 nan 0.000 0.452 153 S N 0.963 116.626 115.700 -0.062 0.000 2.595 153 S HA 0.310 4.780 4.470 -0.000 0.000 0.270 153 S C -2.654 171.956 174.600 0.017 0.000 1.145 153 S CA -1.132 57.048 58.200 -0.032 0.000 0.825 153 S CB 1.910 65.114 63.200 0.006 0.000 1.107 153 S HN 0.291 nan 8.310 nan 0.000 0.461 154 P HA 0.173 nan 4.420 nan 0.000 0.233 154 P C 0.320 177.490 177.300 -0.217 0.000 1.167 154 P CA 0.868 63.852 63.100 -0.194 0.000 0.770 154 P CB -0.275 31.254 31.700 -0.286 0.000 0.837 155 H N -2.527 116.605 119.070 0.103 0.000 2.551 155 H HA 0.228 4.784 4.556 -0.000 0.000 0.271 155 H C 0.834 176.217 175.328 0.091 0.000 0.984 155 H CA -0.449 55.649 56.048 0.083 0.000 1.164 155 H CB 0.029 29.830 29.762 0.065 0.000 1.437 155 H HN -0.132 nan 8.280 nan 0.000 0.550 156 R N 2.259 122.859 120.500 0.166 0.000 2.537 156 R HA 0.138 4.478 4.340 -0.000 0.000 0.280 156 R C -0.313 176.048 176.300 0.102 0.000 1.058 156 R CA 0.312 56.500 56.100 0.147 0.000 1.057 156 R CB 0.290 30.712 30.300 0.203 0.000 0.973 156 R HN 0.333 nan 8.270 nan 0.000 0.438 157 T N 1.416 115.996 114.554 0.042 0.000 2.933 157 T HA 0.396 4.746 4.350 -0.000 0.000 0.305 157 T C -1.078 173.514 174.700 -0.180 0.000 1.092 157 T CA -1.013 61.077 62.100 -0.018 0.000 1.008 157 T CB 1.193 70.142 68.868 0.136 0.000 1.102 157 T HN 0.360 nan 8.240 nan 0.000 0.469 158 L N 3.545 124.582 121.223 -0.310 0.000 2.281 158 L HA 0.729 5.068 4.340 -0.000 0.000 0.285 158 L C -0.643 175.846 176.870 -0.634 0.000 1.074 158 L CA -0.000 54.605 54.840 -0.391 0.000 0.817 158 L CB 0.046 41.926 42.059 -0.299 0.000 1.168 158 L HN 0.831 nan 8.230 nan 0.000 0.434 159 M N 3.565 122.671 119.600 -0.823 0.000 2.704 159 M HA 0.660 5.140 4.480 -0.000 0.000 0.284 159 M C -0.578 174.832 176.300 -1.482 0.000 1.275 159 M CA -0.683 54.041 55.300 -0.960 0.000 0.811 159 M CB 2.539 34.725 32.600 -0.689 0.000 1.741 159 M HN 0.690 nan 8.290 nan 0.000 0.458 160 S N 0.094 115.172 115.700 -1.036 0.000 2.570 160 S HA 0.910 5.380 4.470 -0.000 0.000 0.270 160 S C -1.000 173.345 174.600 -0.424 0.000 1.149 160 S CA -0.762 56.842 58.200 -0.994 0.000 0.837 160 S CB 1.751 64.078 63.200 -1.455 0.000 1.124 160 S HN 1.157 nan 8.310 nan 0.000 0.465 161 C N -1.242 117.889 119.300 -0.283 0.000 3.332 161 C HA 0.868 5.328 4.460 -0.000 0.000 0.329 161 C C -3.067 171.805 174.990 -0.198 0.000 1.434 161 C CA -1.848 57.083 59.018 -0.145 0.000 1.314 161 C CB 0.870 28.621 27.740 0.019 0.000 1.664 161 C HN 0.758 nan 8.230 nan 0.000 0.457 162 P HA 0.276 nan 4.420 nan 0.000 0.271 162 P C 0.343 177.566 177.300 -0.130 0.000 1.216 162 P CA 0.566 63.589 63.100 -0.129 0.000 0.776 162 P CB 0.640 32.285 31.700 -0.091 0.000 0.881 163 V N -0.306 119.530 119.914 -0.130 0.000 2.953 163 V HA 0.276 4.396 4.120 -0.000 0.000 0.304 163 V C 1.568 177.568 176.094 -0.157 0.000 1.138 163 V CA 0.842 63.057 62.300 -0.141 0.000 1.266 163 V CB -1.018 30.742 31.823 -0.106 0.000 0.923 163 V HN 1.017 nan 8.190 nan 0.000 0.505 164 G N 2.263 110.968 108.800 -0.158 0.000 2.299 164 G HA2 -0.233 3.727 3.960 -0.000 0.000 0.237 164 G HA3 -0.233 3.727 3.960 -0.000 0.000 0.237 164 G C 0.112 174.941 174.900 -0.119 0.000 1.027 164 G CA 0.407 45.416 45.100 -0.152 0.000 0.619 164 G HN 0.980 nan 8.290 nan 0.000 0.513 165 E N 1.006 121.138 120.200 -0.113 0.000 2.343 165 E HA 0.581 4.931 4.350 -0.000 0.000 0.269 165 E C 0.629 177.161 176.600 -0.113 0.000 1.047 165 E CA -0.042 56.300 56.400 -0.096 0.000 0.874 165 E CB 1.181 30.833 29.700 -0.080 0.000 1.033 165 E HN 0.665 nan 8.360 nan 0.000 0.409 166 A N 4.152 126.909 122.820 -0.105 0.000 2.401 166 A HA 0.252 4.572 4.320 -0.000 0.000 0.259 166 A C -2.107 175.378 177.584 -0.165 0.000 1.103 166 A CA -1.301 50.655 52.037 -0.134 0.000 0.789 166 A CB -0.083 18.853 19.000 -0.107 0.000 1.035 166 A HN 0.351 nan 8.150 nan 0.000 0.491 167 P HA 0.132 nan 4.420 nan 0.000 0.276 167 P C -0.038 177.180 177.300 -0.136 0.000 1.253 167 P CA 0.399 63.326 63.100 -0.289 0.000 0.766 167 P CB 1.517 32.660 31.700 -0.928 0.000 0.845 168 S N 3.409 119.062 115.700 -0.078 0.000 4.174 168 S HA 0.201 4.671 4.470 -0.000 0.000 0.210 168 S C 0.602 174.983 174.600 -0.365 0.000 1.163 168 S CA -0.144 57.801 58.200 -0.424 0.000 1.560 168 S CB -0.754 62.217 63.200 -0.381 0.000 1.473 168 S HN 0.402 nan 8.310 nan 0.000 0.742 169 Y N 2.231 122.495 120.300 -0.059 0.000 4.839 169 Y HA -0.298 4.252 4.550 -0.000 0.000 0.216 169 Y C 1.284 177.175 175.900 -0.015 0.000 0.984 169 Y CA 1.260 59.337 58.100 -0.039 0.000 1.912 169 Y CB -1.480 36.939 38.460 -0.068 0.000 1.584 169 Y HN 0.738 nan 8.280 nan 0.000 0.534 170 N N -1.810 116.951 118.700 0.103 0.000 2.082 170 N HA 0.078 4.818 4.740 -0.000 0.000 0.228 170 N C -0.625 174.923 175.510 0.063 0.000 1.341 170 N CA 0.311 53.401 53.050 0.067 0.000 0.873 170 N CB 0.203 38.712 38.487 0.036 0.000 1.137 170 N HN 0.032 nan 8.380 nan 0.000 0.505 171 S N 1.002 116.777 115.700 0.124 0.000 2.508 171 S HA 0.335 4.805 4.470 -0.000 0.000 0.284 171 S C -0.207 174.435 174.600 0.069 0.000 1.192 171 S CA -0.746 57.542 58.200 0.147 0.000 1.070 171 S CB 2.103 65.536 63.200 0.388 0.000 1.004 171 S HN 0.262 nan 8.310 nan 0.000 0.493 172 R N 2.088 122.553 120.500 -0.057 0.000 2.357 172 R HA 0.297 4.637 4.340 -0.000 0.000 0.296 172 R C -0.981 175.259 176.300 -0.100 0.000 1.052 172 R CA -0.467 55.589 56.100 -0.074 0.000 0.988 172 R CB 0.415 30.614 30.300 -0.168 0.000 1.025 172 R HN 0.580 nan 8.270 nan 0.000 0.469 173 F N 3.825 123.703 119.950 -0.119 0.000 2.427 173 F HA 0.154 4.680 4.527 -0.000 0.000 0.352 173 F C 0.601 176.318 175.800 -0.139 0.000 1.100 173 F CA 0.068 57.989 58.000 -0.132 0.000 1.191 173 F CB 1.118 40.072 39.000 -0.077 0.000 1.128 173 F HN 0.651 nan 8.300 nan 0.000 0.533 174 E N 2.411 121.951 120.200 -1.099 0.000 2.288 174 E HA 0.177 4.527 4.350 -0.000 0.000 0.200 174 E C -0.063 176.058 176.600 -0.798 0.000 0.880 174 E CA 0.357 56.330 56.400 -0.712 0.000 0.971 174 E CB 0.611 30.034 29.700 -0.462 0.000 0.954 174 E HN 0.509 nan 8.360 nan 0.000 0.489 175 S N -0.814 114.165 115.700 -1.201 0.000 2.645 175 S HA 0.288 4.758 4.470 -0.000 0.000 0.268 175 S C -1.672 172.761 174.600 -0.277 0.000 1.110 175 S CA -0.641 57.254 58.200 -0.508 0.000 0.823 175 S CB 1.149 64.198 63.200 -0.251 0.000 1.091 175 S HN -0.104 nan 8.310 nan 0.000 0.466 176 V N 2.048 121.988 119.914 0.043 0.000 2.432 176 V HA 0.868 4.988 4.120 -0.000 0.000 0.275 176 V C 0.409 176.449 176.094 -0.091 0.000 1.043 176 V CA 0.516 62.854 62.300 0.063 0.000 0.925 176 V CB 0.188 32.069 31.823 0.096 0.000 0.985 176 V HN 1.177 nan 8.190 nan 0.000 0.466 177 A N 4.809 127.567 122.820 -0.103 0.000 2.581 177 A HA 0.592 4.912 4.320 -0.000 0.000 0.294 177 A C -0.564 176.985 177.584 -0.058 0.000 1.035 177 A CA -0.630 51.275 52.037 -0.221 0.000 0.684 177 A CB 0.949 19.809 19.000 -0.233 0.000 1.282 177 A HN 0.997 nan 8.150 nan 0.000 0.417 178 W N 0.672 121.970 121.300 -0.005 0.000 2.862 178 W HA 0.579 5.239 4.660 -0.000 0.000 0.376 178 W C 0.008 176.540 176.519 0.022 0.000 1.028 178 W CA 0.311 57.660 57.345 0.008 0.000 1.757 178 W CB 0.315 29.778 29.460 0.005 0.000 1.128 178 W HN 0.950 nan 8.180 nan 0.000 0.566 179 S N 0.831 116.627 115.700 0.161 0.000 2.548 179 S HA 0.691 5.161 4.470 -0.000 0.000 0.278 179 S C -1.044 173.547 174.600 -0.015 0.000 1.150 179 S CA 0.084 58.377 58.200 0.155 0.000 0.907 179 S CB 1.226 64.571 63.200 0.242 0.000 1.108 179 S HN 0.402 nan 8.310 nan 0.000 0.459 180 A N 2.186 125.022 122.820 0.027 0.000 2.581 180 A HA 0.955 5.274 4.320 -0.000 0.000 0.290 180 A C -0.732 176.807 177.584 -0.075 0.000 1.119 180 A CA -0.367 51.657 52.037 -0.022 0.000 0.670 180 A CB 1.227 20.232 19.000 0.008 0.000 1.280 180 A HN 1.478 nan 8.150 nan 0.000 0.425 181 S N -1.434 114.210 115.700 -0.093 0.000 2.552 181 S HA 0.847 5.317 4.470 -0.000 0.000 0.272 181 S C -1.194 173.356 174.600 -0.084 0.000 1.150 181 S CA 0.380 58.469 58.200 -0.184 0.000 0.849 181 S CB 1.458 64.576 63.200 -0.137 0.000 1.113 181 S HN 2.564 nan 8.310 nan 0.000 0.458 182 A N 1.186 123.969 122.820 -0.062 0.000 2.612 182 A HA 0.903 5.223 4.320 -0.000 0.000 0.293 182 A C -0.737 176.915 177.584 0.113 0.000 1.075 182 A CA -0.221 51.736 52.037 -0.133 0.000 0.680 182 A CB 0.623 19.124 19.000 -0.832 0.000 1.279 182 A HN 2.299 nan 8.150 nan 0.000 0.411 183 c N -0.540 118.240 118.600 0.300 0.000 3.289 183 c HA 0.767 5.337 4.570 -0.000 0.000 0.354 183 c C -0.877 173.350 174.090 0.227 0.000 1.201 183 c CA -0.758 55.804 56.329 0.388 0.000 1.199 183 c CB 0.260 42.916 42.510 0.244 0.000 1.511 183 c HN 1.313 nan 8.230 nan 0.000 0.506 184 H N 1.005 119.930 119.070 -0.241 0.000 2.458 184 H HA 0.550 5.106 4.556 -0.000 0.000 0.330 184 H C 0.644 175.853 175.328 -0.199 0.000 1.111 184 H CA 0.396 56.120 56.048 -0.540 0.000 1.245 184 H CB 1.425 30.489 29.762 -1.163 0.000 1.456 184 H HN 0.836 nan 8.280 nan 0.000 0.488 185 D N 2.551 122.833 120.400 -0.195 0.000 2.340 185 D HA 0.137 4.777 4.640 -0.000 0.000 0.217 185 D C 1.373 177.685 176.300 0.021 0.000 1.081 185 D CA 0.550 54.535 54.000 -0.025 0.000 0.842 185 D CB 0.298 41.099 40.800 0.002 0.000 0.934 185 D HN 0.867 nan 8.370 nan 0.000 0.511 186 G N -0.673 108.245 108.800 0.197 0.000 2.259 186 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.217 186 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.217 186 G C 1.151 176.040 174.900 -0.019 0.000 1.001 186 G CA 0.460 45.604 45.100 0.074 0.000 0.627 186 G HN 0.393 nan 8.290 nan 0.000 0.501 187 T N -0.172 114.354 114.554 -0.048 0.000 3.087 187 T HA 0.492 4.842 4.350 -0.000 0.000 0.237 187 T C 1.046 175.653 174.700 -0.155 0.000 0.990 187 T CA 1.718 63.800 62.100 -0.029 0.000 1.160 187 T CB 0.265 69.132 68.868 -0.001 0.000 0.923 187 T HN 1.443 nan 8.240 nan 0.000 0.442 188 S N -0.977 114.322 115.700 -0.669 0.000 2.651 188 S HA 0.625 5.094 4.470 -0.000 0.000 0.279 188 S C -2.016 171.895 174.600 -1.147 0.000 1.148 188 S CA -1.180 56.527 58.200 -0.822 0.000 0.837 188 S CB 1.049 63.733 63.200 -0.860 0.000 1.138 188 S HN 0.397 nan 8.310 nan 0.000 0.478 189 W N 0.813 121.777 121.300 -0.561 0.000 2.315 189 W HA 0.595 5.255 4.660 -0.000 0.000 0.316 189 W C -0.333 176.032 176.519 -0.258 0.000 1.211 189 W CA -0.459 56.736 57.345 -0.250 0.000 1.201 189 W CB 1.348 30.829 29.460 0.034 0.000 1.184 189 W HN 0.622 nan 8.180 nan 0.000 0.544 190 L N 4.924 126.266 121.223 0.199 0.000 2.287 190 L HA 0.638 4.978 4.340 -0.000 0.000 0.287 190 L C 0.045 176.987 176.870 0.120 0.000 1.022 190 L CA -0.118 54.817 54.840 0.159 0.000 0.814 190 L CB 0.991 43.147 42.059 0.162 0.000 1.217 190 L HN 0.379 nan 8.230 nan 0.000 0.420 191 T N 2.990 117.574 114.554 0.049 0.000 2.863 191 T HA 0.738 5.088 4.350 -0.000 0.000 0.285 191 T C -0.326 174.338 174.700 -0.060 0.000 1.009 191 T CA -0.539 61.533 62.100 -0.046 0.000 0.989 191 T CB 1.239 70.059 68.868 -0.079 0.000 1.004 191 T HN 0.487 nan 8.240 nan 0.000 0.455 192 I N 2.035 122.549 120.570 -0.093 0.000 2.439 192 I HA 0.584 4.754 4.170 -0.000 0.000 0.285 192 I C 0.345 176.381 176.117 -0.135 0.000 1.021 192 I CA -0.848 60.387 61.300 -0.109 0.000 1.091 192 I CB 1.886 39.821 38.000 -0.108 0.000 1.242 192 I HN 0.982 nan 8.210 nan 0.000 0.439 193 G N 7.225 115.930 108.800 -0.159 0.000 2.544 193 G HA2 0.725 4.685 3.960 -0.000 0.000 0.313 193 G HA3 0.725 4.685 3.960 -0.000 0.000 0.313 193 G C -0.848 173.884 174.900 -0.280 0.000 1.316 193 G CA -0.400 44.578 45.100 -0.203 0.000 0.944 193 G HN 0.465 nan 8.290 nan 0.000 0.489 194 I N 2.079 122.398 120.570 -0.417 0.000 2.321 194 I HA 0.466 4.636 4.170 -0.000 0.000 0.291 194 I C 0.368 175.818 176.117 -1.113 0.000 0.998 194 I CA -0.205 60.695 61.300 -0.667 0.000 1.227 194 I CB 1.707 39.241 38.000 -0.776 0.000 1.368 194 I HN 0.447 nan 8.210 nan 0.000 0.466 195 S N 3.643 118.860 115.700 -0.805 0.000 2.732 195 S HA 0.968 5.438 4.470 -0.000 0.000 0.293 195 S C -0.311 174.176 174.600 -0.188 0.000 1.159 195 S CA 0.208 57.993 58.200 -0.692 0.000 0.847 195 S CB 1.842 64.868 63.200 -0.290 0.000 1.169 195 S HN 1.111 nan 8.310 nan 0.000 0.501 196 G N 1.479 110.383 108.800 0.173 0.000 2.549 196 G HA2 0.000 3.960 3.960 -0.000 0.000 0.404 196 G HA3 0.000 3.960 3.960 -0.000 0.000 0.404 196 G C -3.237 171.879 174.900 0.361 0.000 1.292 196 G CA -0.420 44.806 45.100 0.210 0.000 0.935 196 G HN 0.685 nan 8.290 nan 0.000 0.512 197 P HA 0.305 nan 4.420 nan 0.000 0.272 197 P C -0.129 177.260 177.300 0.149 0.000 1.240 197 P CA 0.004 63.183 63.100 0.131 0.000 0.791 197 P CB 0.701 32.441 31.700 0.066 0.000 0.978 198 D N 0.304 120.724 120.400 0.033 0.000 2.269 198 D HA -0.107 4.533 4.640 -0.000 0.000 0.208 198 D C 1.101 177.409 176.300 0.013 0.000 0.963 198 D CA 1.356 55.354 54.000 -0.003 0.000 0.864 198 D CB -0.561 40.183 40.800 -0.093 0.000 0.936 198 D HN 0.526 nan 8.370 nan 0.000 0.505 199 N N -0.588 118.119 118.700 0.012 0.000 2.295 199 N HA 0.216 4.956 4.740 -0.000 0.000 0.221 199 N C 0.716 176.235 175.510 0.015 0.000 1.129 199 N CA -0.075 52.974 53.050 -0.000 0.000 0.836 199 N CB 0.672 39.154 38.487 -0.007 0.000 1.040 199 N HN 0.017 nan 8.380 nan 0.000 0.494 200 G N -1.614 107.211 108.800 0.041 0.000 5.413 200 G HA2 0.401 4.361 3.960 -0.000 0.000 0.206 200 G HA3 0.401 4.361 3.960 -0.000 0.000 0.206 200 G C -0.195 174.743 174.900 0.064 0.000 0.794 200 G CA -0.134 44.991 45.100 0.042 0.000 0.751 200 G HN 0.504 nan 8.290 nan 0.000 0.334 201 A N -0.066 122.816 122.820 0.103 0.000 2.507 201 A HA 0.655 4.975 4.320 -0.000 0.000 0.235 201 A C 0.326 177.914 177.584 0.006 0.000 1.070 201 A CA 0.476 52.580 52.037 0.111 0.000 0.768 201 A CB 1.227 20.379 19.000 0.253 0.000 1.011 201 A HN 1.558 nan 8.150 nan 0.000 0.502 202 V N 0.782 120.655 119.914 -0.068 0.000 2.841 202 V HA 0.749 4.869 4.120 -0.000 0.000 0.310 202 V C -0.051 175.949 176.094 -0.157 0.000 1.090 202 V CA -0.068 62.186 62.300 -0.076 0.000 0.930 202 V CB 1.752 33.549 31.823 -0.043 0.000 1.014 202 V HN 1.699 nan 8.190 nan 0.000 0.425 203 A N 5.792 128.530 122.820 -0.137 0.000 2.260 203 A HA 0.763 5.082 4.320 -0.000 0.000 0.314 203 A C -0.588 176.914 177.584 -0.136 0.000 1.257 203 A CA -0.464 51.468 52.037 -0.175 0.000 0.871 203 A CB 1.100 19.986 19.000 -0.190 0.000 1.166 203 A HN 1.165 nan 8.150 nan 0.000 0.522 204 V N 4.788 124.622 119.914 -0.133 0.000 2.383 204 V HA 0.282 4.402 4.120 -0.000 0.000 0.275 204 V C 0.019 176.062 176.094 -0.085 0.000 1.036 204 V CA -0.149 62.097 62.300 -0.089 0.000 0.889 204 V CB 0.928 32.708 31.823 -0.071 0.000 0.985 204 V HN 0.744 nan 8.190 nan 0.000 0.459 205 L N 5.581 126.766 121.223 -0.065 0.000 2.322 205 L HA 0.641 4.981 4.340 -0.000 0.000 0.279 205 L C -0.069 176.800 176.870 -0.002 0.000 1.036 205 L CA -0.632 54.180 54.840 -0.046 0.000 0.807 205 L CB 1.431 43.459 42.059 -0.052 0.000 1.226 205 L HN 0.531 nan 8.230 nan 0.000 0.433 206 K N 2.382 122.798 120.400 0.026 0.000 2.427 206 K HA 0.427 4.747 4.320 -0.000 0.000 0.252 206 K C -1.725 174.961 176.600 0.144 0.000 0.931 206 K CA -0.717 55.610 56.287 0.067 0.000 0.793 206 K CB 2.836 35.356 32.500 0.035 0.000 1.211 206 K HN 0.370 nan 8.250 nan 0.000 0.426 207 Y N 2.993 123.300 120.300 0.012 0.000 2.328 207 Y HA 0.131 4.681 4.550 -0.000 0.000 0.333 207 Y C 0.262 176.187 175.900 0.041 0.000 0.958 207 Y CA -0.375 57.736 58.100 0.019 0.000 1.167 207 Y CB 0.980 39.436 38.460 -0.006 0.000 1.151 207 Y HN 0.781 nan 8.280 nan 0.000 0.470 208 N N 4.284 122.871 118.700 -0.188 0.000 2.727 208 N HA -0.215 4.524 4.740 -0.000 0.000 0.249 208 N C 0.679 176.204 175.510 0.025 0.000 1.048 208 N CA 1.667 54.667 53.050 -0.084 0.000 0.714 208 N CB -1.158 37.263 38.487 -0.110 0.000 0.959 208 N HN 1.397 nan 8.380 nan 0.000 0.544 209 G N -0.820 108.005 108.800 0.042 0.000 2.184 209 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.264 209 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.264 209 G C 0.288 175.226 174.900 0.064 0.000 0.975 209 G CA 0.598 45.730 45.100 0.052 0.000 0.642 209 G HN 1.103 nan 8.290 nan 0.000 0.536 210 I N -1.287 119.329 120.570 0.077 0.000 2.389 210 I HA 0.653 4.822 4.170 -0.000 0.000 0.288 210 I C 0.602 176.764 176.117 0.075 0.000 0.999 210 I CA -1.620 59.724 61.300 0.074 0.000 1.129 210 I CB 1.278 39.324 38.000 0.076 0.000 1.288 210 I HN -0.016 nan 8.210 nan 0.000 0.444 211 I N 5.902 126.502 120.570 0.051 0.000 2.906 211 I HA -0.107 4.063 4.170 -0.000 0.000 0.301 211 I C 1.295 177.432 176.117 0.033 0.000 1.221 211 I CA 0.795 62.115 61.300 0.035 0.000 1.435 211 I CB 0.632 38.644 38.000 0.020 0.000 1.345 211 I HN 0.844 nan 8.210 nan 0.000 0.558 212 T N -0.374 114.194 114.554 0.025 0.000 2.975 212 T HA 0.250 4.600 4.350 -0.000 0.000 0.261 212 T C 0.068 174.757 174.700 -0.018 0.000 0.984 212 T CA -0.294 61.810 62.100 0.005 0.000 0.911 212 T CB 0.547 69.418 68.868 0.006 0.000 1.127 212 T HN 0.638 nan 8.240 nan 0.000 0.514 213 D N -0.745 119.644 120.400 -0.019 0.000 2.755 213 D HA 0.429 5.069 4.640 -0.000 0.000 0.277 213 D C -1.679 174.600 176.300 -0.036 0.000 1.261 213 D CA -0.134 53.849 54.000 -0.028 0.000 0.759 213 D CB 1.748 42.525 40.800 -0.037 0.000 1.279 213 D HN -0.017 nan 8.370 nan 0.000 0.420 214 T N 0.691 115.225 114.554 -0.034 0.000 2.906 214 T HA 0.747 5.097 4.350 -0.000 0.000 0.295 214 T C -0.713 173.964 174.700 -0.038 0.000 1.075 214 T CA -0.430 61.646 62.100 -0.040 0.000 1.005 214 T CB 1.010 69.865 68.868 -0.022 0.000 1.136 214 T HN 0.255 nan 8.240 nan 0.000 0.498 215 I N 2.981 123.522 120.570 -0.048 0.000 2.540 215 I HA 0.278 4.448 4.170 -0.000 0.000 0.280 215 I C -0.170 175.972 176.117 0.042 0.000 1.083 215 I CA -0.962 60.330 61.300 -0.014 0.000 1.080 215 I CB 1.550 39.460 38.000 -0.149 0.000 1.205 215 I HN 0.508 nan 8.210 nan 0.000 0.459 216 K N 3.548 124.004 120.400 0.093 0.000 2.185 216 K HA 0.438 4.758 4.320 -0.000 0.000 0.271 216 K C 0.193 176.908 176.600 0.191 0.000 1.013 216 K CA -0.439 55.909 56.287 0.101 0.000 0.943 216 K CB 1.694 34.244 32.500 0.082 0.000 0.998 216 K HN 0.356 nan 8.250 nan 0.000 0.468 217 S N 1.793 117.558 115.700 0.108 0.000 2.558 217 S HA -0.063 4.407 4.470 -0.000 0.000 0.293 217 S C 0.250 174.925 174.600 0.123 0.000 1.292 217 S CA -0.316 57.902 58.200 0.030 0.000 1.063 217 S CB -0.038 63.130 63.200 -0.053 0.000 0.831 217 S HN 0.827 nan 8.310 nan 0.000 0.499 218 W N 4.914 126.237 121.300 0.038 0.000 3.107 218 W HA 0.491 5.151 4.660 -0.000 0.000 0.293 218 W C 1.162 177.684 176.519 0.004 0.000 1.239 218 W CA -0.497 56.861 57.345 0.021 0.000 1.653 218 W CB 0.211 29.684 29.460 0.022 0.000 1.068 218 W HN 0.432 nan 8.180 nan 0.000 0.615 219 R N 1.316 121.586 120.500 -0.382 0.000 2.543 219 R HA 0.077 4.417 4.340 -0.000 0.000 0.323 219 R C 0.029 176.221 176.300 -0.181 0.000 1.002 219 R CA -0.094 55.852 56.100 -0.257 0.000 1.106 219 R CB -0.951 29.119 30.300 -0.384 0.000 1.280 219 R HN 0.134 nan 8.270 nan 0.000 0.549 220 N N 1.720 120.331 118.700 -0.148 0.000 2.701 220 N HA -0.237 4.503 4.740 -0.000 0.000 0.250 220 N C -0.478 174.977 175.510 -0.092 0.000 1.046 220 N CA 0.956 53.955 53.050 -0.085 0.000 0.733 220 N CB -1.228 37.234 38.487 -0.042 0.000 0.973 220 N HN 0.230 nan 8.380 nan 0.000 0.541 221 N N 0.656 119.273 118.700 -0.138 0.000 2.725 221 N HA 0.285 5.025 4.740 -0.000 0.000 0.248 221 N C -0.473 174.980 175.510 -0.094 0.000 1.402 221 N CA -0.441 52.544 53.050 -0.108 0.000 0.766 221 N CB -0.187 38.230 38.487 -0.117 0.000 1.223 221 N HN 0.276 nan 8.380 nan 0.000 0.515 222 I N 0.697 121.246 120.570 -0.036 0.000 7.356 222 I HA -0.321 3.849 4.170 -0.000 0.000 0.126 222 I C -0.261 175.908 176.117 0.087 0.000 1.829 222 I CA -0.011 61.315 61.300 0.044 0.000 2.068 222 I CB -0.719 37.262 38.000 -0.031 0.000 3.620 222 I HN 0.320 nan 8.210 nan 0.000 0.179 223 L N 7.140 128.416 121.223 0.089 0.000 2.513 223 L HA 0.310 4.650 4.340 -0.000 0.000 0.272 223 L C 0.866 177.826 176.870 0.149 0.000 1.187 223 L CA 0.748 55.579 54.840 -0.014 0.000 0.895 223 L CB 0.213 42.234 42.059 -0.063 0.000 1.147 223 L HN 0.508 nan 8.230 nan 0.000 0.483 224 R N 2.538 123.109 120.500 0.117 0.000 2.836 224 R HA 0.797 5.136 4.340 -0.000 0.000 0.269 224 R C -0.743 175.635 176.300 0.130 0.000 1.010 224 R CA -0.809 55.398 56.100 0.179 0.000 0.930 224 R CB 1.545 31.983 30.300 0.230 0.000 1.218 224 R HN 0.550 nan 8.270 nan 0.000 0.473 225 T N -1.525 113.100 114.554 0.118 0.000 2.591 225 T HA 0.145 4.495 4.350 -0.000 0.000 0.274 225 T C 0.648 175.405 174.700 0.094 0.000 0.945 225 T CA -0.405 61.752 62.100 0.094 0.000 1.087 225 T CB 1.411 70.294 68.868 0.026 0.000 1.416 225 T HN 0.663 nan 8.240 nan 0.000 0.514 226 Q N 0.171 120.004 119.800 0.056 0.000 2.045 226 Q HA -0.118 4.222 4.340 -0.000 0.000 0.206 226 Q C -0.080 175.942 176.000 0.037 0.000 0.991 226 Q CA 1.892 57.719 55.803 0.040 0.000 0.851 226 Q CB -0.060 28.674 28.738 -0.007 0.000 0.911 226 Q HN 0.663 nan 8.270 nan 0.000 0.418 227 E N -0.671 119.489 120.200 -0.067 0.000 3.303 227 E HA -0.133 4.217 4.350 -0.000 0.000 0.302 227 E C -0.643 175.803 176.600 -0.256 0.000 0.902 227 E CA 1.012 57.400 56.400 -0.020 0.000 1.042 227 E CB -1.961 27.913 29.700 0.289 0.000 1.528 227 E HN 0.477 nan 8.360 nan 0.000 0.424 228 S N -1.334 113.971 115.700 -0.658 0.000 2.643 228 S HA 0.470 4.940 4.470 -0.000 0.000 0.270 228 S C -0.275 173.905 174.600 -0.700 0.000 1.166 228 S CA -0.697 57.087 58.200 -0.694 0.000 0.815 228 S CB 2.126 65.445 63.200 0.198 0.000 1.139 228 S HN 0.232 nan 8.310 nan 0.000 0.472 229 E N 0.075 120.204 120.200 -0.118 0.000 2.415 229 E HA 0.347 4.697 4.350 -0.000 0.000 0.262 229 E C 0.439 177.121 176.600 0.136 0.000 1.038 229 E CA -0.754 55.736 56.400 0.149 0.000 0.921 229 E CB 0.010 29.973 29.700 0.439 0.000 0.950 229 E HN 0.796 nan 8.360 nan 0.000 0.438 230 c N 1.733 120.418 118.600 0.140 0.000 2.480 230 c HA 0.810 5.380 4.570 -0.000 0.000 0.344 230 c C 0.486 174.712 174.090 0.226 0.000 1.380 230 c CA -0.470 55.960 56.329 0.169 0.000 2.386 230 c CB 0.010 42.606 42.510 0.144 0.000 2.210 230 c HN 0.826 nan 8.230 nan 0.000 0.640 231 A N -0.587 122.390 122.820 0.261 0.000 2.343 231 A HA 0.685 5.005 4.320 -0.000 0.000 0.316 231 A C -0.582 177.200 177.584 0.330 0.000 1.104 231 A CA -0.308 51.891 52.037 0.271 0.000 0.768 231 A CB 0.401 19.532 19.000 0.219 0.000 1.213 231 A HN 1.039 nan 8.150 nan 0.000 0.456 232 c N 1.151 119.902 118.600 0.252 0.000 2.454 232 c HA 0.863 5.433 4.570 -0.000 0.000 0.336 232 c C -0.117 174.112 174.090 0.232 0.000 1.189 232 c CA -0.441 56.024 56.329 0.228 0.000 1.877 232 c CB 1.058 43.646 42.510 0.130 0.000 2.348 232 c HN 0.678 nan 8.230 nan 0.000 0.508 233 V N 2.623 122.692 119.914 0.259 0.000 2.789 233 V HA 0.379 4.498 4.120 -0.000 0.000 0.300 233 V C -0.078 176.117 176.094 0.169 0.000 1.184 233 V CA -0.458 61.967 62.300 0.208 0.000 0.930 233 V CB 1.719 33.679 31.823 0.230 0.000 1.041 233 V HN 0.980 nan 8.190 nan 0.000 0.430 234 N N 3.447 122.207 118.700 0.100 0.000 2.716 234 N HA -0.199 4.541 4.740 -0.000 0.000 0.250 234 N C 1.049 176.594 175.510 0.059 0.000 1.033 234 N CA 1.994 55.087 53.050 0.071 0.000 0.727 234 N CB -0.882 37.651 38.487 0.077 0.000 0.950 234 N HN 1.997 nan 8.380 nan 0.000 0.541 235 G N -2.691 106.137 108.800 0.046 0.000 2.179 235 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.260 235 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.260 235 G C -0.018 174.870 174.900 -0.021 0.000 0.977 235 G CA 0.433 45.542 45.100 0.014 0.000 0.641 235 G HN 0.781 nan 8.290 nan 0.000 0.533 236 S N -0.558 115.131 115.700 -0.018 0.000 2.482 236 S HA 0.678 5.147 4.470 -0.000 0.000 0.303 236 S C 0.017 174.432 174.600 -0.308 0.000 1.091 236 S CA -0.340 57.739 58.200 -0.202 0.000 1.057 236 S CB 2.207 65.272 63.200 -0.225 0.000 1.031 236 S HN 0.588 nan 8.310 nan 0.000 0.485 237 c N 2.875 121.214 118.600 -0.435 0.000 2.435 237 c HA 0.771 5.341 4.570 -0.000 0.000 0.333 237 c C -0.757 173.044 174.090 -0.481 0.000 1.202 237 c CA -0.843 55.336 56.329 -0.249 0.000 1.830 237 c CB -0.191 42.297 42.510 -0.037 0.000 2.326 237 c HN 0.809 nan 8.230 nan 0.000 0.507 238 F N 0.690 120.735 119.950 0.158 0.000 2.551 238 F HA 0.708 5.235 4.527 -0.000 0.000 0.316 238 F C 0.450 176.375 175.800 0.209 0.000 1.089 238 F CA -0.421 57.710 58.000 0.219 0.000 0.915 238 F CB 1.928 41.140 39.000 0.353 0.000 1.186 238 F HN 0.503 nan 8.300 nan 0.000 0.456 239 T N 1.321 116.103 114.554 0.380 0.000 2.864 239 T HA 0.772 5.122 4.350 -0.000 0.000 0.299 239 T C -1.819 173.062 174.700 0.302 0.000 1.166 239 T CA -0.524 61.740 62.100 0.274 0.000 1.007 239 T CB 1.623 70.576 68.868 0.141 0.000 1.219 239 T HN 0.356 nan 8.240 nan 0.000 0.506 240 V N 3.786 123.843 119.914 0.239 0.000 2.604 240 V HA 0.647 4.766 4.120 -0.000 0.000 0.305 240 V C -0.338 175.904 176.094 0.248 0.000 1.043 240 V CA -0.691 61.742 62.300 0.221 0.000 0.888 240 V CB 1.694 33.602 31.823 0.143 0.000 0.995 240 V HN 0.840 nan 8.190 nan 0.000 0.429 241 M N 2.612 122.429 119.600 0.363 0.000 2.591 241 M HA 0.606 5.086 4.480 -0.000 0.000 0.306 241 M C -0.706 175.881 176.300 0.478 0.000 1.190 241 M CA -0.391 55.154 55.300 0.409 0.000 0.889 241 M CB 2.802 35.721 32.600 0.531 0.000 1.728 241 M HN 0.588 nan 8.290 nan 0.000 0.458 242 T N 0.486 115.237 114.554 0.328 0.000 2.893 242 T HA 0.531 4.881 4.350 -0.000 0.000 0.291 242 T C -1.641 173.014 174.700 -0.074 0.000 1.028 242 T CA -0.550 61.692 62.100 0.238 0.000 0.995 242 T CB 1.867 70.882 68.868 0.246 0.000 1.051 242 T HN 0.552 nan 8.240 nan 0.000 0.470 243 D N 0.106 120.341 120.400 -0.275 0.000 2.990 243 D HA 0.635 5.275 4.640 -0.000 0.000 0.227 243 D C 0.042 176.134 176.300 -0.347 0.000 1.249 243 D CA 0.528 54.212 54.000 -0.528 0.000 0.891 243 D CB 1.680 41.667 40.800 -1.356 0.000 1.647 243 D HN 0.952 nan 8.370 nan 0.000 0.530 244 G N 2.757 111.421 108.800 -0.227 0.000 2.298 244 G HA2 0.005 3.965 3.960 -0.000 0.000 0.309 244 G HA3 0.005 3.965 3.960 -0.000 0.000 0.309 244 G C -2.870 171.983 174.900 -0.077 0.000 1.279 244 G CA -0.953 44.052 45.100 -0.159 0.000 1.042 244 G HN 0.430 nan 8.290 nan 0.000 0.480 245 P HA 0.270 nan 4.420 nan 0.000 0.268 245 P C 0.724 178.068 177.300 0.075 0.000 1.205 245 P CA 0.731 63.799 63.100 -0.054 0.000 0.771 245 P CB 1.033 32.639 31.700 -0.156 0.000 0.858 246 S N 0.171 115.911 115.700 0.067 0.000 2.554 246 S HA 0.129 4.599 4.470 -0.000 0.000 0.226 246 S C 1.091 175.683 174.600 -0.015 0.000 0.980 246 S CA 0.039 58.348 58.200 0.180 0.000 0.939 246 S CB -0.562 62.736 63.200 0.164 0.000 0.832 246 S HN 0.231 nan 8.310 nan 0.000 0.486 247 N N 1.306 119.921 118.700 -0.141 0.000 2.415 247 N HA 0.376 5.116 4.740 -0.000 0.000 0.174 247 N C 0.733 175.930 175.510 -0.522 0.000 1.048 247 N CA 1.044 53.967 53.050 -0.212 0.000 0.895 247 N CB 0.945 39.347 38.487 -0.142 0.000 1.036 247 N HN 0.608 nan 8.380 nan 0.000 0.449 248 G N -1.146 107.116 108.800 -0.898 0.000 2.694 248 G HA2 0.140 4.100 3.960 -0.000 0.000 0.246 248 G HA3 0.140 4.100 3.960 -0.000 0.000 0.246 248 G C -1.432 172.452 174.900 -1.694 0.000 1.205 248 G CA -0.464 43.419 45.100 -2.030 0.000 0.891 248 G HN -0.115 nan 8.290 nan 0.000 0.515 249 Q N 0.556 119.369 119.800 -1.646 0.000 2.304 249 Q HA 0.473 4.812 4.340 -0.000 0.000 0.301 249 Q C 0.232 176.087 176.000 -0.241 0.000 1.063 249 Q CA 0.752 56.174 55.803 -0.634 0.000 0.947 249 Q CB 1.056 29.630 28.738 -0.273 0.000 1.201 249 Q HN 0.872 nan 8.270 nan 0.000 0.389 250 A N 2.242 125.027 122.820 -0.058 0.000 2.504 250 A HA 0.645 4.965 4.320 -0.000 0.000 0.285 250 A C -0.937 176.223 177.584 -0.706 0.000 1.261 250 A CA -0.447 51.446 52.037 -0.240 0.000 0.741 250 A CB 1.692 20.665 19.000 -0.045 0.000 1.327 250 A HN 0.553 nan 8.150 nan 0.000 0.441 251 S N -0.779 114.569 115.700 -0.587 0.000 2.451 251 S HA 0.726 5.196 4.470 -0.000 0.000 0.301 251 S C -1.575 172.772 174.600 -0.422 0.000 1.116 251 S CA -0.302 57.623 58.200 -0.457 0.000 1.093 251 S CB 0.053 63.353 63.200 0.168 0.000 1.017 251 S HN 0.439 nan 8.310 nan 0.000 0.482 252 Y N 2.603 123.033 120.300 0.217 0.000 2.425 252 Y HA 0.631 5.181 4.550 -0.000 0.000 0.344 252 Y C 0.211 176.097 175.900 -0.022 0.000 0.969 252 Y CA -1.056 57.125 58.100 0.135 0.000 1.052 252 Y CB 1.668 40.130 38.460 0.004 0.000 1.215 252 Y HN 0.421 nan 8.280 nan 0.000 0.451 253 K N 3.221 123.682 120.400 0.102 0.000 2.469 253 K HA 0.651 4.971 4.320 -0.000 0.000 0.254 253 K C -1.529 174.926 176.600 -0.242 0.000 0.939 253 K CA -0.786 55.346 56.287 -0.259 0.000 0.812 253 K CB 2.894 35.021 32.500 -0.621 0.000 1.301 253 K HN 0.597 nan 8.250 nan 0.000 0.433 254 I N 2.723 123.007 120.570 -0.476 0.000 2.362 254 I HA 0.361 4.530 4.170 -0.000 0.000 0.289 254 I C -0.963 174.918 176.117 -0.393 0.000 0.994 254 I CA -0.703 60.367 61.300 -0.383 0.000 1.158 254 I CB 0.702 38.260 38.000 -0.736 0.000 1.315 254 I HN 0.326 nan 8.210 nan 0.000 0.451 255 F N 5.207 125.110 119.950 -0.077 0.000 2.469 255 F HA 0.491 5.018 4.527 -0.000 0.000 0.332 255 F C 0.260 176.059 175.800 -0.001 0.000 1.103 255 F CA -0.727 57.240 58.000 -0.054 0.000 0.979 255 F CB 1.570 40.540 39.000 -0.050 0.000 1.137 255 F HN 0.298 nan 8.300 nan 0.000 0.463 256 K N 5.297 125.764 120.400 0.110 0.000 2.244 256 K HA 0.764 5.084 4.320 -0.000 0.000 0.260 256 K C -1.302 175.225 176.600 -0.122 0.000 0.951 256 K CA -0.627 55.596 56.287 -0.107 0.000 0.826 256 K CB 1.113 33.609 32.500 -0.005 0.000 1.108 256 K HN 0.839 nan 8.250 nan 0.000 0.433 257 M N 1.691 121.144 119.600 -0.245 0.000 2.371 257 M HA 0.439 4.919 4.480 -0.000 0.000 0.287 257 M C -1.489 174.693 176.300 -0.197 0.000 1.149 257 M CA -0.869 54.337 55.300 -0.157 0.000 0.929 257 M CB 2.332 34.879 32.600 -0.090 0.000 1.683 257 M HN 0.389 nan 8.290 nan 0.000 0.470 258 E N 1.595 121.692 120.200 -0.172 0.000 2.210 258 E HA 0.435 4.785 4.350 -0.000 0.000 0.266 258 E C -1.102 175.324 176.600 -0.290 0.000 0.883 258 E CA -0.925 55.359 56.400 -0.193 0.000 0.761 258 E CB 2.008 31.616 29.700 -0.153 0.000 1.156 258 E HN 0.702 nan 8.360 nan 0.000 0.412 259 K N 1.517 121.628 120.400 -0.480 0.000 3.096 259 K HA -0.263 4.056 4.320 -0.000 0.000 0.266 259 K C 0.584 176.727 176.600 -0.761 0.000 1.043 259 K CA 0.510 56.121 56.287 -1.127 0.000 0.758 259 K CB -1.579 30.464 32.500 -0.762 0.000 1.260 259 K HN 1.107 nan 8.250 nan 0.000 0.481 260 G N 0.459 109.070 108.800 -0.313 0.000 2.166 260 G HA2 -0.385 3.574 3.960 -0.000 0.000 0.260 260 G HA3 -0.385 3.574 3.960 -0.000 0.000 0.260 260 G C -0.100 174.746 174.900 -0.089 0.000 0.986 260 G CA 1.037 46.101 45.100 -0.060 0.000 0.683 260 G HN 0.451 nan 8.290 nan 0.000 0.527 261 K N 0.297 120.617 120.400 -0.132 0.000 2.345 261 K HA 0.601 4.921 4.320 -0.000 0.000 0.255 261 K C 0.333 176.890 176.600 -0.072 0.000 0.934 261 K CA -0.883 55.349 56.287 -0.092 0.000 0.801 261 K CB 1.807 34.247 32.500 -0.100 0.000 1.137 261 K HN 0.018 nan 8.250 nan 0.000 0.424 262 V N 5.223 125.117 119.914 -0.033 0.000 2.529 262 V HA -0.027 4.093 4.120 -0.000 0.000 0.292 262 V C 1.144 177.232 176.094 -0.009 0.000 1.028 262 V CA 0.098 62.406 62.300 0.014 0.000 1.074 262 V CB 0.857 32.736 31.823 0.093 0.000 0.958 262 V HN 0.761 nan 8.190 nan 0.000 0.481 263 V N 1.549 121.449 119.914 -0.023 0.000 3.635 263 V HA 0.486 4.606 4.120 -0.000 0.000 0.266 263 V C 0.350 176.429 176.094 -0.025 0.000 1.316 263 V CA 0.371 62.651 62.300 -0.032 0.000 1.060 263 V CB -0.169 31.626 31.823 -0.047 0.000 0.820 263 V HN 0.808 nan 8.190 nan 0.000 0.447 264 K N 0.727 121.114 120.400 -0.022 0.000 2.610 264 K HA 0.568 4.888 4.320 -0.000 0.000 0.267 264 K C -1.320 175.219 176.600 -0.103 0.000 0.943 264 K CA 0.412 56.670 56.287 -0.050 0.000 0.862 264 K CB 2.145 34.628 32.500 -0.028 0.000 1.376 264 K HN 0.472 nan 8.250 nan 0.000 0.412 265 S N 0.810 116.380 115.700 -0.216 0.000 2.588 265 S HA 0.826 5.296 4.470 -0.000 0.000 0.275 265 S C -1.325 173.028 174.600 -0.411 0.000 1.130 265 S CA -0.692 57.231 58.200 -0.461 0.000 0.855 265 S CB 2.068 64.789 63.200 -0.799 0.000 1.116 265 S HN 0.280 nan 8.310 nan 0.000 0.472 266 V N 1.004 120.623 119.914 -0.491 0.000 2.971 266 V HA 0.555 4.675 4.120 -0.000 0.000 0.309 266 V C -0.861 174.973 176.094 -0.432 0.000 1.130 266 V CA -0.647 61.437 62.300 -0.361 0.000 0.964 266 V CB 1.954 33.641 31.823 -0.228 0.000 1.029 266 V HN 1.032 nan 8.190 nan 0.000 0.427 267 E N 3.181 123.183 120.200 -0.330 0.000 2.133 267 E HA 0.508 4.857 4.350 -0.000 0.000 0.274 267 E C -0.932 175.529 176.600 -0.233 0.000 0.930 267 E CA -0.604 55.613 56.400 -0.305 0.000 0.770 267 E CB 1.199 30.740 29.700 -0.265 0.000 1.104 267 E HN 0.581 nan 8.360 nan 0.000 0.403 268 L N 3.680 124.725 121.223 -0.298 0.000 2.499 268 L HA 0.018 4.358 4.340 -0.000 0.000 0.273 268 L C 0.414 177.248 176.870 -0.060 0.000 1.195 268 L CA 0.191 54.816 54.840 -0.358 0.000 0.882 268 L CB 0.152 41.971 42.059 -0.401 0.000 1.133 268 L HN 0.583 nan 8.230 nan 0.000 0.483 269 D N 3.449 123.875 120.400 0.043 0.000 2.524 269 D HA 0.344 4.983 4.640 -0.000 0.000 0.222 269 D C -0.027 176.323 176.300 0.083 0.000 1.142 269 D CA -0.194 53.863 54.000 0.095 0.000 0.973 269 D CB 0.751 41.625 40.800 0.124 0.000 1.025 269 D HN 0.524 nan 8.370 nan 0.000 0.519 270 A N 4.422 127.317 122.820 0.125 0.000 3.201 270 A HA 0.366 4.686 4.320 -0.000 0.000 0.312 270 A C -2.391 175.409 177.584 0.360 0.000 1.011 270 A CA -1.169 50.928 52.037 0.100 0.000 0.987 270 A CB 0.189 19.227 19.000 0.064 0.000 1.060 270 A HN 0.340 nan 8.150 nan 0.000 0.505 271 P HA -0.007 nan 4.420 nan 0.000 0.262 271 P C 0.269 177.860 177.300 0.486 0.000 1.182 271 P CA 0.902 64.217 63.100 0.358 0.000 0.761 271 P CB 0.641 32.485 31.700 0.239 0.000 0.795 272 N N 0.748 119.803 118.700 0.592 0.000 2.984 272 N HA -0.196 4.544 4.740 -0.000 0.000 0.227 272 N C -0.961 174.875 175.510 0.543 0.000 0.903 272 N CA 1.132 54.497 53.050 0.524 0.000 0.995 272 N CB -1.786 36.834 38.487 0.220 0.000 1.065 272 N HN 0.332 nan 8.380 nan 0.000 0.585 273 Y N 0.528 121.120 120.300 0.487 0.000 2.432 273 Y HA 0.591 5.141 4.550 -0.000 0.000 0.322 273 Y C 0.695 176.877 175.900 0.470 0.000 1.246 273 Y CA -0.201 58.118 58.100 0.364 0.000 1.268 273 Y CB 1.094 39.654 38.460 0.168 0.000 1.276 273 Y HN 0.104 nan 8.280 nan 0.000 0.499 274 H N 1.739 120.890 119.070 0.136 0.000 3.096 274 H HA 0.274 4.830 4.556 -0.000 0.000 0.335 274 H C -2.059 173.045 175.328 -0.372 0.000 0.990 274 H CA -0.556 55.535 56.048 0.072 0.000 1.393 274 H CB 0.706 30.705 29.762 0.394 0.000 1.742 274 H HN 0.681 nan 8.280 nan 0.000 0.501 275 Y N 2.884 122.691 120.300 -0.822 0.000 2.364 275 Y HA 0.395 4.945 4.550 -0.000 0.000 0.340 275 Y C 0.002 175.719 175.900 -0.305 0.000 0.975 275 Y CA -0.530 57.259 58.100 -0.517 0.000 1.089 275 Y CB 2.185 40.303 38.460 -0.569 0.000 1.192 275 Y HN 0.592 nan 8.280 nan 0.000 0.454 276 E N 1.034 121.245 120.200 0.020 0.000 2.372 276 E HA 0.281 4.631 4.350 -0.000 0.000 0.279 276 E C -1.413 175.236 176.600 0.082 0.000 0.946 276 E CA -0.947 55.491 56.400 0.064 0.000 0.769 276 E CB 1.492 31.225 29.700 0.056 0.000 1.230 276 E HN 0.649 nan 8.360 nan 0.000 0.442 277 E N 0.419 120.682 120.200 0.106 0.000 2.246 277 E HA -0.249 4.101 4.350 -0.000 0.000 0.173 277 E C -0.897 175.757 176.600 0.089 0.000 1.532 277 E CA 0.138 56.598 56.400 0.100 0.000 0.672 277 E CB -1.656 28.086 29.700 0.070 0.000 1.078 277 E HN 0.302 nan 8.360 nan 0.000 0.338 278 c N 1.683 120.352 118.600 0.115 0.000 2.593 278 c HA 0.217 4.787 4.570 -0.000 0.000 0.409 278 c C 1.168 175.336 174.090 0.130 0.000 1.304 278 c CA -0.347 56.060 56.329 0.130 0.000 2.007 278 c CB 0.738 43.334 42.510 0.145 0.000 2.614 278 c HN 0.451 nan 8.230 nan 0.000 0.585 279 S N 2.126 117.912 115.700 0.143 0.000 2.423 279 S HA 0.333 4.803 4.470 -0.000 0.000 0.317 279 S C -0.311 174.395 174.600 0.177 0.000 1.065 279 S CA -0.416 57.881 58.200 0.160 0.000 1.111 279 S CB 0.113 63.407 63.200 0.158 0.000 0.968 279 S HN 0.821 nan 8.310 nan 0.000 0.474 280 c N 4.074 122.777 118.600 0.173 0.000 2.376 280 c HA 0.781 5.351 4.570 -0.000 0.000 0.335 280 c C -0.301 173.910 174.090 0.202 0.000 1.229 280 c CA -1.052 55.344 56.329 0.111 0.000 1.867 280 c CB -0.623 41.946 42.510 0.099 0.000 2.319 280 c HN 0.912 nan 8.230 nan 0.000 0.515 281 Y N 1.526 121.896 120.300 0.116 0.000 2.524 281 Y HA 0.810 5.360 4.550 -0.000 0.000 0.347 281 Y C -3.033 172.899 175.900 0.054 0.000 1.005 281 Y CA -3.071 55.118 58.100 0.149 0.000 1.025 281 Y CB 0.935 39.567 38.460 0.286 0.000 1.275 281 Y HN 0.439 nan 8.280 nan 0.000 0.460 282 P HA 0.247 nan 4.420 nan 0.000 0.284 282 P C -1.346 176.042 177.300 0.146 0.000 1.258 282 P CA -0.338 62.813 63.100 0.084 0.000 0.824 282 P CB 1.869 33.633 31.700 0.107 0.000 1.038 283 N N 0.980 119.693 118.700 0.022 0.000 2.929 283 N HA 0.244 4.984 4.740 -0.000 0.000 0.245 283 N C -0.732 174.750 175.510 -0.046 0.000 1.081 283 N CA 0.058 53.121 53.050 0.021 0.000 1.048 283 N CB 1.258 39.802 38.487 0.095 0.000 1.629 283 N HN 0.516 nan 8.380 nan 0.000 0.598 284 A N 2.366 125.163 122.820 -0.038 0.000 2.745 284 A HA -0.084 4.235 4.320 -0.000 0.000 0.296 284 A C 1.369 178.924 177.584 -0.048 0.000 1.500 284 A CA 2.107 54.118 52.037 -0.044 0.000 0.766 284 A CB -2.173 16.793 19.000 -0.058 0.000 1.030 284 A HN 2.091 nan 8.150 nan 0.000 0.489 285 G N -2.107 106.671 108.800 -0.038 0.000 2.189 285 G HA2 -0.246 3.714 3.960 -0.000 0.000 0.267 285 G HA3 -0.246 3.714 3.960 -0.000 0.000 0.267 285 G C -0.145 174.700 174.900 -0.092 0.000 0.975 285 G CA 1.098 46.176 45.100 -0.037 0.000 0.644 285 G HN 1.402 nan 8.290 nan 0.000 0.537 286 E N -0.804 119.309 120.200 -0.146 0.000 2.312 286 E HA 0.637 4.987 4.350 -0.000 0.000 0.267 286 E C -0.709 175.663 176.600 -0.380 0.000 0.894 286 E CA -1.154 55.089 56.400 -0.262 0.000 0.773 286 E CB 1.753 31.324 29.700 -0.214 0.000 1.241 286 E HN 0.127 nan 8.360 nan 0.000 0.432 287 I N 1.044 121.220 120.570 -0.657 0.000 2.499 287 I HA 0.238 4.408 4.170 -0.000 0.000 0.296 287 I C 0.147 175.790 176.117 -0.789 0.000 0.992 287 I CA 0.106 60.946 61.300 -0.768 0.000 1.297 287 I CB 1.503 38.875 38.000 -1.047 0.000 1.410 287 I HN 0.324 nan 8.210 nan 0.000 0.507 288 T N 4.277 118.403 114.554 -0.714 0.000 2.881 288 T HA 0.554 4.904 4.350 -0.000 0.000 0.290 288 T C -1.164 173.253 174.700 -0.472 0.000 1.000 288 T CA -0.410 61.325 62.100 -0.609 0.000 0.978 288 T CB 0.978 69.372 68.868 -0.791 0.000 0.997 288 T HN 0.580 nan 8.240 nan 0.000 0.443 289 c N 2.547 121.095 118.600 -0.086 0.000 2.626 289 c HA 0.783 5.353 4.570 -0.000 0.000 0.310 289 c C -0.198 174.044 174.090 0.253 0.000 1.191 289 c CA -0.860 55.516 56.329 0.078 0.000 1.517 289 c CB 1.152 43.741 42.510 0.131 0.000 2.102 289 c HN 0.690 nan 8.230 nan 0.000 0.479 290 V N 2.460 122.518 119.914 0.241 0.000 2.349 290 V HA 0.370 4.489 4.120 -0.000 0.000 0.284 290 V C 0.253 176.450 176.094 0.172 0.000 1.014 290 V CA -0.137 62.315 62.300 0.253 0.000 0.826 290 V CB 0.438 32.401 31.823 0.233 0.000 1.009 290 V HN 1.169 nan 8.190 nan 0.000 0.431 291 c N 3.725 122.426 118.600 0.168 0.000 2.370 291 c HA 0.725 5.295 4.570 -0.000 0.000 0.371 291 c C 0.464 174.566 174.090 0.020 0.000 2.631 291 c CA -0.844 55.554 56.329 0.115 0.000 1.819 291 c CB 0.771 43.413 42.510 0.221 0.000 2.131 291 c HN 0.880 nan 8.230 nan 0.000 0.400 292 R N 0.987 121.487 120.500 -0.000 0.000 2.561 292 R HA 0.378 4.718 4.340 -0.000 0.000 0.297 292 R C -1.931 174.376 176.300 0.011 0.000 0.969 292 R CA -0.106 55.981 56.100 -0.021 0.000 0.879 292 R CB 1.227 31.498 30.300 -0.048 0.000 1.178 292 R HN 0.819 nan 8.270 nan 0.000 0.445 293 D N 3.030 123.461 120.400 0.052 0.000 2.412 293 D HA 0.108 4.748 4.640 -0.000 0.000 0.224 293 D C -0.249 176.178 176.300 0.213 0.000 1.093 293 D CA -0.238 53.875 54.000 0.190 0.000 0.850 293 D CB 1.323 42.240 40.800 0.196 0.000 1.046 293 D HN 0.646 nan 8.370 nan 0.000 0.507 294 N N 3.235 122.153 118.700 0.365 0.000 2.299 294 N HA 0.039 4.779 4.740 -0.000 0.000 0.187 294 N C 0.775 176.338 175.510 0.087 0.000 1.099 294 N CA -0.094 53.075 53.050 0.198 0.000 0.867 294 N CB 0.228 38.873 38.487 0.264 0.000 0.974 294 N HN 0.465 nan 8.380 nan 0.000 0.477 295 W N 1.160 122.247 121.300 -0.355 0.000 2.577 295 W HA 0.057 4.717 4.660 -0.000 0.000 0.316 295 W C 0.452 176.829 176.519 -0.235 0.000 1.112 295 W CA 1.702 58.728 57.345 -0.531 0.000 1.400 295 W CB -0.891 27.998 29.460 -0.952 0.000 1.220 295 W HN 0.279 nan 8.180 nan 0.000 0.469 296 H N -1.261 117.686 119.070 -0.206 0.000 2.651 296 H HA 0.591 5.147 4.556 -0.000 0.000 0.241 296 H C -0.153 175.003 175.328 -0.286 0.000 1.225 296 H CA -0.949 54.889 56.048 -0.350 0.000 0.942 296 H CB -0.373 28.972 29.762 -0.696 0.000 1.996 296 H HN 0.095 nan 8.280 nan 0.000 0.600 297 G N -0.576 108.264 108.800 0.066 0.000 2.643 297 G HA2 0.432 4.392 3.960 -0.000 0.000 0.305 297 G HA3 0.432 4.392 3.960 -0.000 0.000 0.305 297 G C -0.021 174.875 174.900 -0.005 0.000 1.387 297 G CA -0.598 44.502 45.100 0.000 0.000 0.982 297 G HN 0.199 nan 8.290 nan 0.000 0.501 298 S N 1.010 116.660 115.700 -0.085 0.000 2.441 298 S HA 0.022 4.492 4.470 -0.000 0.000 0.224 298 S C 1.314 175.931 174.600 0.027 0.000 1.043 298 S CA 0.042 58.185 58.200 -0.096 0.000 0.948 298 S CB -0.065 62.939 63.200 -0.327 0.000 0.810 298 S HN 0.834 nan 8.310 nan 0.000 0.504 299 N N 2.005 120.754 118.700 0.081 0.000 2.413 299 N HA 0.195 4.935 4.740 -0.000 0.000 0.266 299 N C -0.562 175.047 175.510 0.164 0.000 1.238 299 N CA -0.377 52.786 53.050 0.190 0.000 0.972 299 N CB 0.534 39.160 38.487 0.231 0.000 1.210 299 N HN 0.066 nan 8.380 nan 0.000 0.547 300 R N -0.163 120.399 120.500 0.103 0.000 2.407 300 R HA 0.452 4.792 4.340 -0.000 0.000 0.303 300 R C -2.120 174.074 176.300 -0.177 0.000 0.981 300 R CA -1.572 54.526 56.100 -0.004 0.000 0.905 300 R CB 1.683 31.976 30.300 -0.013 0.000 1.099 300 R HN 0.560 nan 8.270 nan 0.000 0.459 301 P HA 0.222 nan 4.420 nan 0.000 0.278 301 P C -0.942 176.256 177.300 -0.170 0.000 1.258 301 P CA -0.327 62.169 63.100 -1.007 0.000 0.811 301 P CB 0.975 31.811 31.700 -1.440 0.000 1.063 302 W N -0.662 120.617 121.300 -0.036 0.000 3.213 302 W HA 0.604 5.264 4.660 -0.000 0.000 0.318 302 W C -2.564 174.137 176.519 0.305 0.000 1.248 302 W CA -1.178 56.290 57.345 0.205 0.000 1.187 302 W CB 0.788 30.339 29.460 0.153 0.000 1.403 302 W HN 0.008 nan 8.180 nan 0.000 0.556 303 V N 2.469 122.758 119.914 0.625 0.000 2.733 303 V HA 0.525 4.644 4.120 -0.000 0.000 0.306 303 V C -0.208 176.174 176.094 0.479 0.000 1.084 303 V CA -0.643 61.918 62.300 0.435 0.000 0.905 303 V CB 1.544 33.362 31.823 -0.008 0.000 1.010 303 V HN 0.671 nan 8.190 nan 0.000 0.424 304 S N 3.665 119.678 115.700 0.522 0.000 2.570 304 S HA 1.015 5.484 4.470 -0.000 0.000 0.286 304 S C -0.987 173.780 174.600 0.278 0.000 1.099 304 S CA -0.722 57.563 58.200 0.141 0.000 0.913 304 S CB 2.494 65.748 63.200 0.089 0.000 1.085 304 S HN 1.224 nan 8.310 nan 0.000 0.480 305 F N -1.146 118.810 119.950 0.010 0.000 2.770 305 F HA 0.680 5.207 4.527 -0.000 0.000 0.313 305 F C -0.861 174.866 175.800 -0.121 0.000 1.154 305 F CA -1.154 56.844 58.000 -0.003 0.000 0.923 305 F CB 0.371 39.394 39.000 0.037 0.000 1.301 305 F HN 0.674 nan 8.300 nan 0.000 0.449 309 N N 0.538 119.329 118.700 0.152 0.000 2.234 309 N HA 0.158 4.898 4.740 -0.000 0.000 0.227 309 N C -0.238 175.331 175.510 0.098 0.000 1.151 309 N CA 0.202 53.323 53.050 0.119 0.000 0.865 309 N CB 1.003 39.532 38.487 0.069 0.000 1.066 309 N HN 0.057 nan 8.380 nan 0.000 0.515 310 L N 0.413 121.714 121.223 0.130 0.000 4.232 310 L HA -0.248 4.092 4.340 -0.000 0.000 0.415 310 L C -0.280 176.657 176.870 0.112 0.000 1.168 310 L CA 0.855 55.717 54.840 0.036 0.000 0.966 310 L CB -2.223 39.801 42.059 -0.057 0.000 2.052 310 L HN 0.240 nan 8.230 nan 0.000 0.887 311 E N -0.046 120.224 120.200 0.116 0.000 2.223 311 E HA 0.456 4.806 4.350 -0.000 0.000 0.282 311 E C -0.051 176.626 176.600 0.128 0.000 1.046 311 E CA -0.255 56.169 56.400 0.040 0.000 0.857 311 E CB 0.559 30.262 29.700 0.005 0.000 1.055 311 E HN 0.405 nan 8.360 nan 0.000 0.409 312 Y N 0.244 120.583 120.300 0.065 0.000 2.686 312 Y HA 0.600 5.150 4.550 -0.000 0.000 0.330 312 Y C -0.609 175.362 175.900 0.118 0.000 1.082 312 Y CA -1.277 56.906 58.100 0.138 0.000 1.158 312 Y CB 1.320 39.838 38.460 0.096 0.000 1.333 312 Y HN 0.260 nan 8.280 nan 0.000 0.519 313 Q N 1.699 121.750 119.800 0.419 0.000 2.309 313 Q HA 0.614 4.954 4.340 -0.000 0.000 0.273 313 Q C -1.250 174.955 176.000 0.341 0.000 1.040 313 Q CA -0.901 55.104 55.803 0.338 0.000 0.834 313 Q CB 3.416 32.396 28.738 0.403 0.000 1.345 313 Q HN 0.822 nan 8.270 nan 0.000 0.414 314 I N -2.278 118.277 120.570 -0.024 0.000 3.170 314 I HA 1.019 5.189 4.170 -0.000 0.000 0.312 314 I C 0.072 175.579 176.117 -1.016 0.000 1.085 314 I CA -0.809 60.199 61.300 -0.485 0.000 0.999 314 I CB 2.311 40.075 38.000 -0.393 0.000 1.233 314 I HN 0.698 nan 8.210 nan 0.000 0.467 315 G N 0.819 108.927 108.800 -1.154 0.000 2.323 315 G HA2 0.402 4.362 3.960 -0.000 0.000 0.291 315 G HA3 0.402 4.362 3.960 -0.000 0.000 0.291 315 G C -2.483 171.867 174.900 -0.916 0.000 1.278 315 G CA -0.670 43.901 45.100 -0.883 0.000 0.860 315 G HN 0.640 nan 8.290 nan 0.000 0.504 316 Y N -0.637 119.415 120.300 -0.412 0.000 2.524 316 Y HA 0.587 5.137 4.550 -0.000 0.000 0.347 316 Y C 0.635 176.500 175.900 -0.058 0.000 1.005 316 Y CA -0.754 57.219 58.100 -0.210 0.000 1.025 316 Y CB 2.100 40.403 38.460 -0.262 0.000 1.275 316 Y HN 0.484 nan 8.280 nan 0.000 0.460 317 I N 3.143 123.723 120.570 0.016 0.000 2.578 317 I HA -0.113 4.057 4.170 -0.000 0.000 0.286 317 I C 0.459 176.530 176.117 -0.076 0.000 1.126 317 I CA 0.234 61.407 61.300 -0.211 0.000 1.380 317 I CB 0.289 38.191 38.000 -0.163 0.000 1.408 317 I HN 0.829 nan 8.210 nan 0.000 0.532 318 c N 3.267 121.804 118.600 -0.106 0.000 2.448 318 c HA -0.066 4.504 4.570 -0.000 0.000 0.280 318 c C 1.835 175.882 174.090 -0.072 0.000 1.398 318 c CA -0.082 56.218 56.329 -0.049 0.000 1.774 318 c CB -1.110 41.383 42.510 -0.029 0.000 1.888 318 c HN 0.868 nan 8.230 nan 0.000 0.519 319 S N 1.163 116.798 115.700 -0.108 0.000 2.561 319 S HA 0.226 4.696 4.470 -0.000 0.000 0.294 319 S C 1.323 175.727 174.600 -0.326 0.000 1.294 319 S CA 0.524 58.620 58.200 -0.173 0.000 1.055 319 S CB 0.586 63.686 63.200 -0.167 0.000 0.819 319 S HN 0.613 nan 8.310 nan 0.000 0.503 320 G N 2.724 111.288 108.800 -0.393 0.000 2.920 320 G HA2 0.136 4.096 3.960 -0.000 0.000 0.208 320 G HA3 0.136 4.096 3.960 -0.000 0.000 0.208 320 G C 0.177 174.452 174.900 -1.042 0.000 1.159 320 G CA -0.023 44.638 45.100 -0.732 0.000 0.784 320 G HN 0.669 nan 8.290 nan 0.000 0.535 321 V N 2.591 122.133 119.914 -0.620 0.000 2.096 321 V HA 0.266 4.386 4.120 -0.000 0.000 0.259 321 V C -0.106 175.746 176.094 -0.404 0.000 1.420 321 V CA -1.134 60.917 62.300 -0.415 0.000 1.336 321 V CB -1.286 30.416 31.823 -0.202 0.000 1.394 321 V HN 0.224 nan 8.190 nan 0.000 0.494 322 F N 1.475 121.392 119.950 -0.054 0.000 2.623 322 F HA 0.156 4.683 4.527 -0.000 0.000 0.386 322 F C 1.658 177.403 175.800 -0.092 0.000 1.068 322 F CA 0.690 58.651 58.000 -0.065 0.000 1.265 322 F CB 0.437 39.406 39.000 -0.052 0.000 1.026 322 F HN 0.415 nan 8.300 nan 0.000 0.568 323 G N 1.228 110.064 108.800 0.060 0.000 2.887 323 G HA2 -0.054 3.905 3.960 -0.000 0.000 0.211 323 G HA3 -0.054 3.905 3.960 -0.000 0.000 0.211 323 G C 0.157 175.032 174.900 -0.042 0.000 1.152 323 G CA -0.037 45.031 45.100 -0.054 0.000 0.769 323 G HN 0.550 nan 8.290 nan 0.000 0.541 324 D N 0.237 120.647 120.400 0.018 0.000 2.411 324 D HA 0.240 4.879 4.640 -0.000 0.000 0.251 324 D C -0.484 175.827 176.300 0.018 0.000 1.201 324 D CA -0.461 53.542 54.000 0.004 0.000 0.996 324 D CB 0.711 41.519 40.800 0.014 0.000 1.101 324 D HN 0.061 nan 8.370 nan 0.000 0.504 325 N N 0.601 119.316 118.700 0.024 0.000 2.503 325 N HA 0.208 4.948 4.740 -0.000 0.000 0.287 325 N C -2.986 172.581 175.510 0.095 0.000 1.096 325 N CA -1.242 51.846 53.050 0.063 0.000 0.936 325 N CB 2.410 40.948 38.487 0.085 0.000 1.570 325 N HN 0.133 nan 8.380 nan 0.000 0.504 326 P HA 0.155 nan 4.420 nan 0.000 0.272 326 P C -0.753 176.572 177.300 0.042 0.000 1.248 326 P CA 0.217 63.374 63.100 0.096 0.000 0.799 326 P CB 0.999 32.765 31.700 0.110 0.000 0.997 327 R N -2.570 117.939 120.500 0.015 0.000 2.774 327 R HA 0.548 4.888 4.340 -0.000 0.000 0.279 327 R C -3.183 173.086 176.300 -0.053 0.000 1.022 327 R CA -1.730 54.345 56.100 -0.043 0.000 0.855 327 R CB 0.348 30.661 30.300 0.022 0.000 1.279 327 R HN 0.184 nan 8.270 nan 0.000 0.485 328 P HA 0.190 nan 4.420 nan 0.000 0.283 328 P C -0.914 176.432 177.300 0.077 0.000 1.271 328 P CA -0.638 62.405 63.100 -0.094 0.000 0.841 328 P CB 0.767 32.317 31.700 -0.250 0.000 1.122 329 N N 0.865 119.619 118.700 0.090 0.000 2.374 329 N HA 0.010 4.750 4.740 -0.000 0.000 0.241 329 N C -0.010 175.657 175.510 0.262 0.000 1.262 329 N CA 0.426 53.558 53.050 0.137 0.000 0.880 329 N CB 0.076 38.612 38.487 0.082 0.000 1.105 329 N HN 0.398 nan 8.380 nan 0.000 0.438 330 D N 0.071 120.593 120.400 0.203 0.000 2.472 330 D HA 0.244 4.884 4.640 -0.000 0.000 0.237 330 D C 0.845 177.230 176.300 0.142 0.000 1.141 330 D CA 0.623 54.701 54.000 0.129 0.000 0.875 330 D CB 0.823 41.618 40.800 -0.009 0.000 1.192 330 D HN 0.628 nan 8.370 nan 0.000 0.450 331 G N 0.411 109.285 108.800 0.123 0.000 2.791 331 G HA2 0.280 4.240 3.960 -0.000 0.000 0.158 331 G HA3 0.280 4.240 3.960 -0.000 0.000 0.158 331 G C -1.026 173.897 174.900 0.039 0.000 1.193 331 G CA -0.493 44.674 45.100 0.112 0.000 1.032 331 G HN 0.352 nan 8.290 nan 0.000 0.557 332 T N 0.993 115.607 114.554 0.099 0.000 2.780 332 T HA 0.570 4.920 4.350 -0.000 0.000 0.294 332 T C 0.729 175.518 174.700 0.148 0.000 0.949 332 T CA 0.457 62.587 62.100 0.051 0.000 1.074 332 T CB 1.028 69.912 68.868 0.028 0.000 0.910 332 T HN 0.821 nan 8.240 nan 0.000 0.501 340 P HA 0.319 nan 4.420 nan 0.000 0.266 340 P C -0.215 176.671 177.300 -0.691 0.000 1.195 340 P CA -0.217 62.097 63.100 -1.309 0.000 0.768 340 P CB 1.069 32.066 31.700 -1.172 0.000 0.838 341 V N 3.240 122.879 119.914 -0.458 0.000 2.304 341 V HA 0.135 4.255 4.120 -0.000 0.000 0.269 341 V C 0.955 176.846 176.094 -0.339 0.000 1.036 341 V CA -0.240 61.848 62.300 -0.353 0.000 0.840 341 V CB 0.210 31.843 31.823 -0.317 0.000 1.036 341 V HN 0.707 nan 8.190 nan 0.000 0.466 345 G N 0.319 109.086 108.800 -0.055 0.000 2.188 345 G HA2 0.249 4.209 3.960 -0.000 0.000 0.112 345 G HA3 0.249 4.209 3.960 -0.000 0.000 0.112 345 G C 0.629 175.560 174.900 0.052 0.000 1.048 345 G CA -0.041 45.054 45.100 -0.008 0.000 0.720 345 G HN 1.446 nan 8.290 nan 0.000 0.487 346 A N -0.942 121.923 122.820 0.075 0.000 2.235 346 A HA 0.622 4.942 4.320 -0.000 0.000 0.208 346 A C 0.617 178.329 177.584 0.213 0.000 1.172 346 A CA 1.472 53.579 52.037 0.118 0.000 0.786 346 A CB -0.033 19.020 19.000 0.088 0.000 0.804 346 A HN 1.426 nan 8.150 nan 0.000 0.479 347 Y N -2.260 118.070 120.300 0.050 0.000 3.221 347 Y HA 0.547 5.097 4.550 -0.000 0.000 0.267 347 Y C 0.371 176.320 175.900 0.081 0.000 2.095 347 Y CA -0.337 57.805 58.100 0.069 0.000 1.020 347 Y CB 0.335 38.832 38.460 0.062 0.000 1.887 347 Y HN 0.466 nan 8.280 nan 0.000 0.454 348 G N 0.142 108.697 108.800 -0.408 0.000 2.345 348 G HA2 0.452 4.412 3.960 -0.000 0.000 0.285 348 G HA3 0.452 4.412 3.960 -0.000 0.000 0.285 348 G C -2.442 172.234 174.900 -0.373 0.000 1.297 348 G CA -0.037 44.908 45.100 -0.258 0.000 0.875 348 G HN 1.221 nan 8.290 nan 0.000 0.506 349 V N -0.125 119.678 119.914 -0.185 0.000 2.969 349 V HA 0.706 4.826 4.120 -0.000 0.000 0.304 349 V C -0.158 175.779 176.094 -0.261 0.000 1.192 349 V CA -0.681 61.526 62.300 -0.155 0.000 0.962 349 V CB 1.848 33.690 31.823 0.033 0.000 1.045 349 V HN 1.109 nan 8.190 nan 0.000 0.428 350 K N 3.450 123.463 120.400 -0.646 0.000 2.489 350 K HA 0.528 4.847 4.320 -0.000 0.000 0.278 350 K C 0.073 176.535 176.600 -0.229 0.000 1.000 350 K CA 1.025 56.973 56.287 -0.566 0.000 1.012 350 K CB 0.590 32.446 32.500 -1.073 0.000 0.903 350 K HN 1.049 nan 8.250 nan 0.000 0.485 351 G N 2.409 111.156 108.800 -0.089 0.000 2.870 351 G HA2 0.675 4.635 3.960 -0.000 0.000 0.299 351 G HA3 0.675 4.635 3.960 -0.000 0.000 0.299 351 G C -1.525 173.434 174.900 0.099 0.000 1.324 351 G CA -0.785 44.320 45.100 0.008 0.000 0.808 351 G HN 0.667 nan 8.290 nan 0.000 0.535 352 F N -2.469 117.404 119.950 -0.128 0.000 2.831 352 F HA 0.890 5.417 4.527 -0.000 0.000 0.318 352 F C -0.668 175.040 175.800 -0.154 0.000 1.174 352 F CA -1.380 56.525 58.000 -0.159 0.000 0.918 352 F CB 1.492 40.318 39.000 -0.290 0.000 1.364 352 F HN 0.696 nan 8.300 nan 0.000 0.475 353 S N -0.183 115.431 115.700 -0.144 0.000 2.580 353 S HA 0.599 5.069 4.470 -0.000 0.000 0.281 353 S C -2.027 172.619 174.600 0.077 0.000 1.129 353 S CA -0.733 57.407 58.200 -0.100 0.000 0.862 353 S CB 1.089 64.337 63.200 0.080 0.000 1.090 353 S HN 0.614 nan 8.310 nan 0.000 0.451 354 F N 2.269 122.487 119.950 0.447 0.000 2.467 354 F HA 0.515 5.042 4.527 -0.000 0.000 0.336 354 F C 0.251 176.301 175.800 0.417 0.000 1.123 354 F CA -0.728 57.481 58.000 0.349 0.000 0.964 354 F CB 1.562 40.797 39.000 0.391 0.000 1.136 354 F HN 0.333 nan 8.300 nan 0.000 0.447 355 K N 3.895 124.501 120.400 0.344 0.000 2.183 355 K HA 0.413 4.732 4.320 -0.000 0.000 0.274 355 K C -1.994 174.588 176.600 -0.030 0.000 1.009 355 K CA -0.462 55.841 56.287 0.026 0.000 0.888 355 K CB 0.796 32.825 32.500 -0.786 0.000 1.078 355 K HN 0.629 nan 8.250 nan 0.000 0.459 356 Y N 3.411 123.774 120.300 0.105 0.000 2.426 356 Y HA 0.279 4.829 4.550 -0.000 0.000 0.325 356 Y C 0.842 176.781 175.900 0.065 0.000 0.989 356 Y CA 0.357 58.527 58.100 0.116 0.000 1.284 356 Y CB 1.692 40.299 38.460 0.245 0.000 1.104 356 Y HN 1.070 nan 8.280 nan 0.000 0.481 357 G N 2.768 111.596 108.800 0.046 0.000 2.591 357 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.298 357 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.298 357 G C 0.911 175.786 174.900 -0.042 0.000 1.195 357 G CA 0.679 45.786 45.100 0.012 0.000 0.989 357 G HN 0.562 nan 8.290 nan 0.000 0.551 358 N N 2.471 121.187 118.700 0.026 0.000 2.280 358 N HA 0.229 4.969 4.740 -0.000 0.000 0.192 358 N C 1.044 176.584 175.510 0.050 0.000 1.109 358 N CA 1.016 54.094 53.050 0.046 0.000 0.855 358 N CB 0.413 38.935 38.487 0.058 0.000 0.974 358 N HN 0.816 nan 8.380 nan 0.000 0.482 359 G N 0.320 109.133 108.800 0.022 0.000 2.477 359 G HA2 0.528 4.488 3.960 -0.000 0.000 0.304 359 G HA3 0.528 4.488 3.960 -0.000 0.000 0.304 359 G C -0.312 174.596 174.900 0.013 0.000 1.175 359 G CA -0.302 44.668 45.100 -0.216 0.000 0.907 359 G HN -0.023 nan 8.290 nan 0.000 0.509 360 V N -3.162 116.660 119.914 -0.154 0.000 2.971 360 V HA 0.661 4.780 4.120 -0.000 0.000 0.309 360 V C -1.561 174.725 176.094 0.319 0.000 1.130 360 V CA -1.592 60.870 62.300 0.269 0.000 0.964 360 V CB 1.665 33.676 31.823 0.314 0.000 1.029 360 V HN 0.762 nan 8.190 nan 0.000 0.427 361 W N 3.020 124.655 121.300 0.558 0.000 2.349 361 W HA 0.811 5.471 4.660 -0.000 0.000 0.309 361 W C -0.363 176.243 176.519 0.147 0.000 1.083 361 W CA -0.446 57.201 57.345 0.505 0.000 1.224 361 W CB 1.685 31.584 29.460 0.732 0.000 1.256 361 W HN 0.522 nan 8.180 nan 0.000 0.461 362 I N 4.152 124.861 120.570 0.231 0.000 2.406 362 I HA 0.467 4.636 4.170 -0.000 0.000 0.290 362 I C 0.656 176.540 176.117 -0.388 0.000 0.999 362 I CA -0.814 60.396 61.300 -0.150 0.000 1.124 362 I CB 1.417 39.317 38.000 -0.168 0.000 1.289 362 I HN 0.453 nan 8.210 nan 0.000 0.441 363 G N 6.100 114.422 108.800 -0.796 0.000 2.335 363 G HA2 0.750 4.710 3.960 -0.000 0.000 0.316 363 G HA3 0.750 4.710 3.960 -0.000 0.000 0.316 363 G C -0.672 173.726 174.900 -0.837 0.000 1.129 363 G CA -0.492 44.077 45.100 -0.884 0.000 0.899 363 G HN 0.782 nan 8.290 nan 0.000 0.448 364 R N 0.190 119.989 120.500 -1.168 0.000 2.716 364 R HA 0.655 4.995 4.340 -0.000 0.000 0.271 364 R C -0.091 175.689 176.300 -0.867 0.000 1.028 364 R CA -0.798 54.832 56.100 -0.783 0.000 0.883 364 R CB 0.481 30.530 30.300 -0.418 0.000 1.250 364 R HN 0.556 nan 8.270 nan 0.000 0.465 365 T N -0.912 113.440 114.554 -0.336 0.000 2.748 365 T HA 0.182 4.532 4.350 -0.000 0.000 0.304 365 T C 0.669 175.302 174.700 -0.112 0.000 1.041 365 T CA -0.435 61.609 62.100 -0.093 0.000 1.033 365 T CB 0.903 69.818 68.868 0.079 0.000 0.995 365 T HN 0.706 nan 8.240 nan 0.000 0.536 366 K N -0.028 120.360 120.400 -0.021 0.000 2.284 366 K HA 0.141 4.461 4.320 -0.000 0.000 0.198 366 K C 1.279 177.882 176.600 0.004 0.000 1.048 366 K CA 0.086 56.360 56.287 -0.021 0.000 0.987 366 K CB 0.218 32.721 32.500 0.005 0.000 0.800 366 K HN 0.562 nan 8.250 nan 0.000 0.486 367 S N 0.137 115.855 115.700 0.030 0.000 2.586 367 S HA 0.093 4.563 4.470 -0.000 0.000 0.274 367 S C 0.768 175.399 174.600 0.052 0.000 1.281 367 S CA -0.491 57.735 58.200 0.043 0.000 1.035 367 S CB 1.317 64.555 63.200 0.064 0.000 0.962 367 S HN 0.076 nan 8.310 nan 0.000 0.512 368 T N 3.981 118.566 114.554 0.051 0.000 3.081 368 T HA 0.140 4.490 4.350 -0.000 0.000 0.250 368 T C 1.087 175.826 174.700 0.065 0.000 1.100 368 T CA 0.160 62.292 62.100 0.054 0.000 1.038 368 T CB -0.140 68.756 68.868 0.047 0.000 0.962 368 T HN 0.641 nan 8.240 nan 0.000 0.516 369 N N 0.926 119.674 118.700 0.080 0.000 2.503 369 N HA 0.087 4.827 4.740 -0.000 0.000 0.210 369 N C 0.760 176.354 175.510 0.140 0.000 1.077 369 N CA 0.195 53.302 53.050 0.096 0.000 0.855 369 N CB 0.536 39.070 38.487 0.079 0.000 1.323 369 N HN 0.393 nan 8.380 nan 0.000 0.452 370 S N 0.204 116.002 115.700 0.162 0.000 2.677 370 S HA 0.498 4.968 4.470 -0.000 0.000 0.304 370 S C -0.157 174.599 174.600 0.261 0.000 1.108 370 S CA -0.874 57.468 58.200 0.237 0.000 0.944 370 S CB 2.078 65.470 63.200 0.320 0.000 1.127 370 S HN -0.002 nan 8.310 nan 0.000 0.511 371 R N 1.430 122.131 120.500 0.335 0.000 4.164 371 R HA 0.343 4.683 4.340 -0.000 0.000 0.195 371 R C -0.589 175.964 176.300 0.422 0.000 1.712 371 R CA -0.008 56.303 56.100 0.351 0.000 1.457 371 R CB -0.418 30.090 30.300 0.346 0.000 1.387 371 R HN 0.453 nan 8.270 nan 0.000 0.785 372 S N 0.568 116.436 115.700 0.280 0.000 2.482 372 S HA 0.681 5.150 4.470 -0.000 0.000 0.303 372 S C 0.262 174.941 174.600 0.131 0.000 1.091 372 S CA -0.318 57.972 58.200 0.149 0.000 1.057 372 S CB 2.059 65.237 63.200 -0.036 0.000 1.031 372 S HN 0.779 nan 8.310 nan 0.000 0.485 373 G N 1.479 110.360 108.800 0.134 0.000 2.915 373 G HA2 -0.056 3.904 3.960 -0.000 0.000 0.337 373 G HA3 -0.056 3.904 3.960 -0.000 0.000 0.337 373 G C -1.037 174.038 174.900 0.291 0.000 1.477 373 G CA -0.289 44.910 45.100 0.164 0.000 0.916 373 G HN 0.849 nan 8.290 nan 0.000 0.550 374 F N 0.529 120.540 119.950 0.102 0.000 2.672 374 F HA 0.599 5.126 4.527 -0.000 0.000 0.311 374 F C -0.401 175.436 175.800 0.061 0.000 1.113 374 F CA 0.023 58.079 58.000 0.094 0.000 0.996 374 F CB 1.669 40.770 39.000 0.168 0.000 1.286 374 F HN 1.065 nan 8.300 nan 0.000 0.441 375 E N 4.935 124.909 120.200 -0.376 0.000 2.433 375 E HA 0.549 4.898 4.350 -0.000 0.000 0.278 375 E C -1.947 174.466 176.600 -0.311 0.000 0.976 375 E CA -1.219 55.081 56.400 -0.166 0.000 0.793 375 E CB 2.467 32.087 29.700 -0.134 0.000 1.311 375 E HN 0.396 nan 8.360 nan 0.000 0.460 376 M N 2.239 121.780 119.600 -0.098 0.000 2.181 376 M HA 0.493 4.973 4.480 -0.000 0.000 0.323 376 M C -0.867 175.572 176.300 0.231 0.000 1.004 376 M CA -0.565 54.723 55.300 -0.020 0.000 0.941 376 M CB 0.861 33.391 32.600 -0.118 0.000 1.579 376 M HN 0.599 nan 8.290 nan 0.000 0.427 377 I N 2.049 122.704 120.570 0.141 0.000 2.530 377 I HA 0.420 4.590 4.170 -0.000 0.000 0.297 377 I C -0.852 175.231 176.117 -0.057 0.000 1.011 377 I CA -0.590 60.658 61.300 -0.087 0.000 1.107 377 I CB 2.486 40.188 38.000 -0.497 0.000 1.285 377 I HN 0.721 nan 8.210 nan 0.000 0.436 378 W N 7.108 128.081 121.300 -0.544 0.000 2.299 378 W HA 0.308 4.968 4.660 -0.000 0.000 0.319 378 W C -1.166 175.134 176.519 -0.364 0.000 1.008 378 W CA -0.506 56.312 57.345 -0.877 0.000 1.384 378 W CB 1.169 29.855 29.460 -1.290 0.000 1.220 378 W HN 0.463 nan 8.180 nan 0.000 0.402 379 D N 9.335 129.242 120.400 -0.822 0.000 2.485 379 D HA 0.241 4.881 4.640 -0.000 0.000 0.229 379 D C -2.183 173.492 176.300 -1.042 0.000 1.101 379 D CA -2.248 51.337 54.000 -0.691 0.000 0.906 379 D CB 1.381 41.990 40.800 -0.318 0.000 1.019 379 D HN 0.104 nan 8.370 nan 0.000 0.516 380 P HA 0.055 nan 4.420 nan 0.000 0.268 380 P C -0.263 176.790 177.300 -0.411 0.000 1.204 380 P CA -0.060 62.503 63.100 -0.894 0.000 0.768 380 P CB 0.481 31.898 31.700 -0.471 0.000 0.842 381 N N 1.060 119.614 118.700 -0.242 0.000 2.735 381 N HA -0.148 4.592 4.740 -0.000 0.000 0.248 381 N C 0.903 176.355 175.510 -0.097 0.000 1.083 381 N CA 1.323 54.312 53.050 -0.102 0.000 0.703 381 N CB -2.029 36.410 38.487 -0.080 0.000 1.005 381 N HN 0.762 nan 8.380 nan 0.000 0.550 382 G N -1.757 106.974 108.800 -0.115 0.000 3.192 382 G HA2 -0.008 3.952 3.960 -0.000 0.000 0.239 382 G HA3 -0.008 3.952 3.960 -0.000 0.000 0.239 382 G C 0.864 175.783 174.900 0.031 0.000 1.084 382 G CA 0.031 45.080 45.100 -0.087 0.000 0.784 382 G HN 0.481 nan 8.290 nan 0.000 0.540 383 W N 2.133 123.382 121.300 -0.084 0.000 2.812 383 W HA 0.040 4.700 4.660 -0.000 0.000 0.263 383 W C 1.390 177.921 176.519 0.021 0.000 1.284 383 W CA 1.568 58.892 57.345 -0.034 0.000 1.430 383 W CB 0.381 29.804 29.460 -0.062 0.000 1.088 383 W HN 0.225 nan 8.180 nan 0.000 0.623 384 T N -2.748 111.919 114.554 0.187 0.000 2.958 384 T HA 0.156 4.506 4.350 -0.000 0.000 0.256 384 T C 0.196 174.930 174.700 0.056 0.000 0.983 384 T CA -0.034 62.147 62.100 0.135 0.000 0.924 384 T CB 0.463 69.443 68.868 0.186 0.000 1.136 384 T HN -0.271 nan 8.240 nan 0.000 0.506 385 E N 1.979 122.191 120.200 0.021 0.000 2.248 385 E HA 0.445 4.795 4.350 -0.000 0.000 0.272 385 E C -0.735 175.841 176.600 -0.040 0.000 1.008 385 E CA -0.405 55.988 56.400 -0.012 0.000 0.856 385 E CB 1.664 31.346 29.700 -0.029 0.000 1.120 385 E HN 0.057 nan 8.360 nan 0.000 0.397 386 T N 3.143 117.672 114.554 -0.040 0.000 3.383 386 T HA 0.213 4.563 4.350 -0.000 0.000 0.324 386 T C -0.567 174.092 174.700 -0.068 0.000 1.822 386 T CA -0.588 61.481 62.100 -0.053 0.000 1.424 386 T CB -0.319 68.531 68.868 -0.031 0.000 1.093 386 T HN 0.345 nan 8.240 nan 0.000 0.748 387 D N -0.599 119.743 120.400 -0.097 0.000 2.596 387 D HA 0.193 4.833 4.640 -0.000 0.000 0.234 387 D C 0.417 176.631 176.300 -0.143 0.000 1.181 387 D CA -0.767 53.170 54.000 -0.104 0.000 0.856 387 D CB 1.616 42.361 40.800 -0.092 0.000 1.498 387 D HN 0.192 nan 8.370 nan 0.000 0.446 388 S N -0.759 114.858 115.700 -0.138 0.000 2.634 388 S HA 0.091 4.560 4.470 -0.000 0.000 0.221 388 S C 0.711 175.246 174.600 -0.110 0.000 0.952 388 S CA -0.397 57.717 58.200 -0.142 0.000 0.930 388 S CB -0.605 62.522 63.200 -0.121 0.000 0.780 388 S HN 0.549 nan 8.310 nan 0.000 0.498 389 S N 1.397 117.008 115.700 -0.148 0.000 2.585 389 S HA 0.765 5.235 4.470 -0.000 0.000 0.277 389 S C -0.428 174.074 174.600 -0.163 0.000 1.241 389 S CA -0.861 57.191 58.200 -0.248 0.000 1.041 389 S CB 0.410 63.477 63.200 -0.221 0.000 0.987 389 S HN 0.602 nan 8.310 nan 0.000 0.512 390 F N -0.971 118.886 119.950 -0.155 0.000 2.685 390 F HA 0.769 5.296 4.527 -0.000 0.000 0.315 390 F C 0.525 176.239 175.800 -0.143 0.000 1.126 390 F CA -1.147 56.733 58.000 -0.201 0.000 0.950 390 F CB 0.833 39.718 39.000 -0.192 0.000 1.360 390 F HN 0.424 nan 8.300 nan 0.000 0.469 391 S N -0.204 115.605 115.700 0.182 0.000 2.444 391 S HA 0.365 4.835 4.470 -0.000 0.000 0.223 391 S C 0.336 175.126 174.600 0.317 0.000 1.054 391 S CA 0.498 58.803 58.200 0.174 0.000 0.947 391 S CB 0.415 63.711 63.200 0.161 0.000 0.850 391 S HN 0.397 nan 8.310 nan 0.000 0.527 395 Q N 4.064 124.018 119.800 0.256 0.000 2.320 395 Q HA 0.227 4.567 4.340 -0.000 0.000 0.268 395 Q C -1.146 174.989 176.000 0.226 0.000 1.023 395 Q CA -0.737 55.235 55.803 0.282 0.000 0.744 395 Q CB 1.176 30.148 28.738 0.389 0.000 1.246 395 Q HN 0.498 nan 8.270 nan 0.000 0.462 396 D N 4.000 124.535 120.400 0.226 0.000 2.443 396 D HA 0.045 4.685 4.640 -0.000 0.000 0.239 396 D C 0.408 176.907 176.300 0.331 0.000 1.136 396 D CA 0.266 54.400 54.000 0.223 0.000 0.879 396 D CB 1.248 42.164 40.800 0.194 0.000 1.195 396 D HN 0.543 nan 8.370 nan 0.000 0.443 397 I N 1.086 121.866 120.570 0.349 0.000 4.197 397 I HA 0.036 4.206 4.170 -0.000 0.000 0.307 397 I C -0.015 176.419 176.117 0.528 0.000 1.236 397 I CA 0.496 62.101 61.300 0.507 0.000 1.321 397 I CB 0.773 39.034 38.000 0.435 0.000 1.309 397 I HN 0.135 nan 8.210 nan 0.000 0.450 398 V N 0.735 120.867 119.914 0.365 0.000 2.777 398 V HA 0.727 4.847 4.120 -0.000 0.000 0.306 398 V C -0.303 175.878 176.094 0.143 0.000 1.112 398 V CA -1.291 61.161 62.300 0.253 0.000 0.917 398 V CB 1.579 33.592 31.823 0.316 0.000 1.018 398 V HN 0.122 nan 8.190 nan 0.000 0.426 399 A N 3.887 126.733 122.820 0.043 0.000 2.425 399 A HA 0.549 4.869 4.320 -0.000 0.000 0.242 399 A C 1.171 178.750 177.584 -0.008 0.000 1.077 399 A CA -0.151 51.888 52.037 0.004 0.000 0.781 399 A CB 0.059 19.029 19.000 -0.049 0.000 1.020 399 A HN 0.895 nan 8.150 nan 0.000 0.494 400 I N 0.861 121.420 120.570 -0.019 0.000 2.567 400 I HA -0.208 3.962 4.170 -0.000 0.000 0.257 400 I C 2.146 178.186 176.117 -0.128 0.000 1.184 400 I CA 1.764 63.037 61.300 -0.045 0.000 1.451 400 I CB -0.986 36.995 38.000 -0.033 0.000 1.089 400 I HN 0.788 nan 8.210 nan 0.000 0.441 401 T N -3.080 111.392 114.554 -0.137 0.000 3.160 401 T HA 0.084 4.434 4.350 -0.000 0.000 0.257 401 T C 0.510 175.022 174.700 -0.314 0.000 1.147 401 T CA 0.104 62.080 62.100 -0.206 0.000 1.064 401 T CB -0.263 68.524 68.868 -0.135 0.000 0.949 401 T HN 0.201 nan 8.240 nan 0.000 0.526 402 D N 0.123 120.365 120.400 -0.262 0.000 2.457 402 D HA 0.308 4.948 4.640 -0.000 0.000 0.240 402 D C -0.798 175.372 176.300 -0.216 0.000 1.041 402 D CA -0.679 53.162 54.000 -0.265 0.000 0.861 402 D CB 1.389 42.147 40.800 -0.071 0.000 1.394 402 D HN 0.357 nan 8.370 nan 0.000 0.473 403 W N 1.149 122.501 121.300 0.087 0.000 2.170 403 W HA 0.199 4.859 4.660 -0.000 0.000 0.336 403 W C 1.415 178.023 176.519 0.148 0.000 1.283 403 W CA -0.221 57.188 57.345 0.106 0.000 1.224 403 W CB 0.645 30.152 29.460 0.079 0.000 1.132 403 W HN 0.323 nan 8.180 nan 0.000 0.571 404 S N 1.105 117.081 115.700 0.460 0.000 4.383 404 S HA 0.959 5.429 4.470 -0.000 0.000 0.216 404 S C 0.307 175.131 174.600 0.374 0.000 1.122 404 S CA -0.089 58.342 58.200 0.385 0.000 1.745 404 S CB 1.141 64.594 63.200 0.422 0.000 1.094 404 S HN 1.120 nan 8.310 nan 0.000 0.754 405 G N -0.272 108.766 108.800 0.398 0.000 2.366 405 G HA2 0.251 4.211 3.960 -0.000 0.000 0.190 405 G HA3 0.251 4.211 3.960 -0.000 0.000 0.190 405 G C -1.530 173.677 174.900 0.513 0.000 1.299 405 G CA -0.628 44.721 45.100 0.415 0.000 1.056 405 G HN 0.586 nan 8.290 nan 0.000 0.468 406 Y N 1.538 122.028 120.300 0.316 0.000 2.546 406 Y HA 0.443 4.992 4.550 -0.000 0.000 0.351 406 Y C 1.318 177.433 175.900 0.358 0.000 1.266 406 Y CA 0.208 58.526 58.100 0.363 0.000 1.487 406 Y CB 0.828 39.575 38.460 0.478 0.000 1.365 406 Y HN 1.086 nan 8.280 nan 0.000 0.642 407 S N -0.264 115.538 115.700 0.171 0.000 2.535 407 S HA 0.823 5.293 4.470 -0.000 0.000 0.272 407 S C -0.721 173.354 174.600 -0.873 0.000 1.149 407 S CA -0.394 57.570 58.200 -0.393 0.000 0.888 407 S CB 1.588 64.837 63.200 0.081 0.000 1.110 407 S HN 1.048 nan 8.310 nan 0.000 0.463 408 G N 0.749 108.287 108.800 -2.103 0.000 2.672 408 G HA2 0.716 4.676 3.960 -0.000 0.000 0.292 408 G HA3 0.716 4.676 3.960 -0.000 0.000 0.292 408 G C -0.721 173.482 174.900 -1.162 0.000 1.375 408 G CA -0.392 43.958 45.100 -1.250 0.000 0.890 408 G HN 1.487 nan 8.290 nan 0.000 0.476 409 S N -0.912 114.493 115.700 -0.492 0.000 2.617 409 S HA 0.866 5.336 4.470 -0.000 0.000 0.283 409 S C -0.629 174.182 174.600 0.352 0.000 1.189 409 S CA -0.619 57.428 58.200 -0.254 0.000 1.036 409 S CB 1.207 64.269 63.200 -0.231 0.000 1.014 409 S HN 1.586 nan 8.310 nan 0.000 0.522 410 F N -0.140 119.964 119.950 0.256 0.000 2.631 410 F HA 0.840 5.367 4.527 -0.000 0.000 0.308 410 F C -1.054 174.906 175.800 0.266 0.000 1.097 410 F CA -1.173 57.026 58.000 0.332 0.000 0.952 410 F CB 0.445 39.695 39.000 0.417 0.000 1.307 410 F HN 0.471 nan 8.300 nan 0.000 0.450 411 V N 1.933 122.001 119.914 0.257 0.000 5.548 411 V HA 0.573 4.693 4.120 -0.000 0.000 0.276 411 V C 0.553 176.682 176.094 0.058 0.000 1.512 411 V CA 0.045 62.380 62.300 0.058 0.000 0.718 411 V CB 1.052 32.965 31.823 0.151 0.000 1.393 411 V HN 1.367 nan 8.190 nan 0.000 0.415 412 L N -1.406 119.849 121.223 0.055 0.000 2.260 412 L HA -0.235 4.104 4.340 -0.000 0.000 0.472 412 L C 1.269 178.156 176.870 0.028 0.000 0.712 412 L CA 2.692 57.559 54.840 0.045 0.000 3.149 412 L CB -1.921 40.164 42.059 0.044 0.000 0.710 412 L HN 0.696 nan 8.230 nan 0.000 0.750 413 T N -0.605 113.960 114.554 0.018 0.000 2.976 413 T HA 0.470 4.820 4.350 -0.000 0.000 0.257 413 T C 1.541 176.243 174.700 0.002 0.000 1.051 413 T CA 1.418 63.521 62.100 0.004 0.000 1.141 413 T CB 0.062 68.921 68.868 -0.015 0.000 0.881 413 T HN 1.504 nan 8.240 nan 0.000 0.461 414 G N 0.736 109.538 108.800 0.003 0.000 2.175 414 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.244 414 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.244 414 G C -0.103 174.793 174.900 -0.008 0.000 0.982 414 G CA -0.334 44.767 45.100 0.001 0.000 0.641 414 G HN 0.374 nan 8.290 nan 0.000 0.527 415 L N 1.943 123.157 121.223 -0.015 0.000 2.395 415 L HA 0.477 4.817 4.340 -0.000 0.000 0.269 415 L C 0.977 177.835 176.870 -0.021 0.000 1.133 415 L CA 0.071 54.897 54.840 -0.025 0.000 0.812 415 L CB 1.150 43.185 42.059 -0.039 0.000 1.125 415 L HN 0.323 nan 8.230 nan 0.000 0.452 416 D N 0.222 120.608 120.400 -0.023 0.000 2.561 416 D HA 0.135 4.775 4.640 -0.000 0.000 0.232 416 D C -0.246 176.039 176.300 -0.026 0.000 1.198 416 D CA -0.311 53.677 54.000 -0.020 0.000 0.826 416 D CB -0.267 40.523 40.800 -0.017 0.000 0.992 416 D HN 0.402 nan 8.370 nan 0.000 0.490 417 c N -1.983 116.597 118.600 -0.034 0.000 3.285 417 c HA 0.675 5.244 4.570 -0.000 0.000 0.325 417 c C -0.358 173.701 174.090 -0.053 0.000 1.304 417 c CA -1.355 54.948 56.329 -0.043 0.000 1.319 417 c CB 0.359 42.838 42.510 -0.051 0.000 1.640 417 c HN 0.177 nan 8.230 nan 0.000 0.477 418 I N 2.409 122.943 120.570 -0.061 0.000 2.371 418 I HA 0.383 4.552 4.170 -0.000 0.000 0.290 418 I C 0.670 176.709 176.117 -0.129 0.000 1.028 418 I CA 0.070 61.329 61.300 -0.069 0.000 1.345 418 I CB 0.713 38.689 38.000 -0.040 0.000 1.407 418 I HN 0.749 nan 8.210 nan 0.000 0.501 419 R N 9.419 129.831 120.500 -0.147 0.000 2.254 419 R HA 0.411 4.750 4.340 -0.000 0.000 0.318 419 R C -2.553 173.559 176.300 -0.314 0.000 1.031 419 R CA -1.505 54.462 56.100 -0.222 0.000 0.905 419 R CB 1.094 31.273 30.300 -0.201 0.000 1.050 419 R HN 0.263 nan 8.270 nan 0.000 0.456 420 P HA 0.203 nan 4.420 nan 0.000 0.293 420 P C -0.842 176.280 177.300 -0.296 0.000 1.313 420 P CA -0.400 62.299 63.100 -0.668 0.000 0.787 420 P CB 1.070 31.909 31.700 -1.435 0.000 0.910 421 c N 4.215 122.615 118.600 -0.333 0.000 2.973 421 c HA 0.864 5.433 4.570 -0.000 0.000 0.329 421 c C -0.256 173.751 174.090 -0.139 0.000 1.327 421 c CA -0.390 55.716 56.329 -0.371 0.000 1.632 421 c CB 1.204 42.942 42.510 -1.288 0.000 2.098 421 c HN 0.705 nan 8.230 nan 0.000 0.469 422 F N -0.180 119.743 119.950 -0.044 0.000 2.654 422 F HA 0.788 5.314 4.527 -0.000 0.000 0.308 422 F C -1.147 174.802 175.800 0.248 0.000 1.108 422 F CA -1.262 56.651 58.000 -0.145 0.000 0.957 422 F CB 0.719 39.207 39.000 -0.853 0.000 1.309 422 F HN 0.856 nan 8.300 nan 0.000 0.446 423 W N 1.852 123.301 121.300 0.249 0.000 2.671 423 W HA 0.910 5.570 4.660 -0.000 0.000 0.360 423 W C -2.131 174.502 176.519 0.190 0.000 1.128 423 W CA -1.568 55.853 57.345 0.127 0.000 1.184 423 W CB 1.009 30.516 29.460 0.079 0.000 1.415 423 W HN 0.561 nan 8.180 nan 0.000 0.604 424 V N 0.905 121.162 119.914 0.571 0.000 2.808 424 V HA 0.197 4.317 4.120 -0.000 0.000 0.308 424 V C -0.556 175.828 176.094 0.483 0.000 1.099 424 V CA -0.819 61.704 62.300 0.371 0.000 0.920 424 V CB 1.891 33.707 31.823 -0.012 0.000 1.014 424 V HN 0.631 nan 8.190 nan 0.000 0.425 425 E N 4.422 124.936 120.200 0.524 0.000 2.175 425 E HA 0.559 4.909 4.350 -0.000 0.000 0.278 425 E C -1.431 175.344 176.600 0.291 0.000 0.969 425 E CA -0.640 55.985 56.400 0.374 0.000 0.796 425 E CB 1.368 31.320 29.700 0.420 0.000 1.104 425 E HN 0.651 nan 8.360 nan 0.000 0.395 426 L N 6.589 127.947 121.223 0.225 0.000 2.297 426 L HA 0.414 4.754 4.340 -0.000 0.000 0.277 426 L C -0.130 176.853 176.870 0.189 0.000 1.040 426 L CA -0.648 54.330 54.840 0.230 0.000 0.867 426 L CB 0.468 42.656 42.059 0.215 0.000 1.244 426 L HN 0.516 nan 8.230 nan 0.000 0.433 427 I N 4.083 124.761 120.570 0.180 0.000 2.452 427 I HA 0.197 4.367 4.170 -0.000 0.000 0.287 427 I C 0.238 176.348 176.117 -0.012 0.000 1.079 427 I CA -0.025 61.322 61.300 0.078 0.000 1.387 427 I CB 0.221 38.245 38.000 0.040 0.000 1.404 427 I HN 0.486 nan 8.210 nan 0.000 0.522 428 R N 4.793 125.272 120.500 -0.035 0.000 2.670 428 R HA 0.810 5.150 4.340 -0.000 0.000 0.289 428 R C 0.192 176.263 176.300 -0.382 0.000 0.965 428 R CA -0.571 55.433 56.100 -0.160 0.000 0.899 428 R CB 1.603 31.920 30.300 0.027 0.000 1.173 428 R HN 0.906 nan 8.270 nan 0.000 0.456 429 G N 1.869 110.286 108.800 -0.639 0.000 2.378 429 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.198 429 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.198 429 G C -0.955 173.603 174.900 -0.569 0.000 1.223 429 G CA -0.921 43.672 45.100 -0.844 0.000 1.088 429 G HN 0.478 nan 8.290 nan 0.000 0.530 430 R N 1.458 121.681 120.500 -0.461 0.000 2.694 430 R HA 0.374 4.714 4.340 -0.000 0.000 0.268 430 R C -1.144 175.001 176.300 -0.258 0.000 1.061 430 R CA -0.456 55.456 56.100 -0.314 0.000 1.133 430 R CB 0.719 30.884 30.300 -0.225 0.000 1.020 430 R HN 0.418 nan 8.270 nan 0.000 0.475 431 P HA 0.028 nan 4.420 nan 0.000 0.261 431 P C -0.050 177.106 177.300 -0.240 0.000 1.268 431 P CA 0.541 63.522 63.100 -0.198 0.000 0.833 431 P CB 0.560 32.183 31.700 -0.129 0.000 1.231 432 K N 0.394 120.570 120.400 -0.373 0.000 2.296 432 K HA 0.106 4.426 4.320 -0.000 0.000 0.200 432 K C 0.931 177.322 176.600 -0.347 0.000 1.048 432 K CA 0.670 56.694 56.287 -0.438 0.000 0.966 432 K CB 0.382 32.289 32.500 -0.990 0.000 0.754 432 K HN 0.431 nan 8.250 nan 0.000 0.466 436 T N -0.583 113.777 114.554 -0.323 0.000 2.864 436 T HA 0.734 5.084 4.350 -0.000 0.000 0.289 436 T C 1.145 175.660 174.700 -0.307 0.000 1.082 436 T CA -0.576 61.278 62.100 -0.411 0.000 1.009 436 T CB 1.116 69.357 68.868 -1.045 0.000 1.234 436 T HN 0.997 nan 8.240 nan 0.000 0.526 437 I N -2.269 118.205 120.570 -0.160 0.000 3.783 437 I HA 0.411 4.581 4.170 -0.000 0.000 0.310 437 I C 0.325 176.469 176.117 0.045 0.000 1.274 437 I CA -0.739 60.557 61.300 -0.005 0.000 1.294 437 I CB 0.079 38.151 38.000 0.119 0.000 1.051 437 I HN 0.629 nan 8.210 nan 0.000 0.435 438 W N 1.144 122.412 121.300 -0.054 0.000 2.804 438 W HA 0.739 5.399 4.660 -0.000 0.000 0.352 438 W C -1.243 175.225 176.519 -0.084 0.000 1.153 438 W CA -1.079 56.234 57.345 -0.054 0.000 1.119 438 W CB 0.433 29.867 29.460 -0.043 0.000 1.448 438 W HN -0.306 nan 8.180 nan 0.000 0.600 439 T N 1.496 116.199 114.554 0.247 0.000 3.032 439 T HA 0.452 4.801 4.350 -0.000 0.000 0.312 439 T C -1.226 173.638 174.700 0.273 0.000 1.078 439 T CA -0.247 61.908 62.100 0.092 0.000 1.028 439 T CB 1.960 70.817 68.868 -0.019 0.000 1.091 439 T HN 0.574 nan 8.240 nan 0.000 0.457 440 S N 1.053 116.918 115.700 0.275 0.000 2.643 440 S HA 0.892 5.362 4.470 -0.000 0.000 0.270 440 S C -1.062 173.621 174.600 0.137 0.000 1.166 440 S CA -0.349 57.975 58.200 0.206 0.000 0.815 440 S CB 1.631 64.962 63.200 0.218 0.000 1.139 440 S HN 1.103 nan 8.310 nan 0.000 0.472 441 G N 0.526 109.374 108.800 0.080 0.000 2.642 441 G HA2 0.669 4.629 3.960 -0.000 0.000 0.293 441 G HA3 0.669 4.629 3.960 -0.000 0.000 0.293 441 G C -1.116 173.809 174.900 0.041 0.000 1.341 441 G CA -0.319 44.824 45.100 0.073 0.000 0.916 441 G HN 0.683 nan 8.290 nan 0.000 0.474 442 S N -1.348 114.393 115.700 0.068 0.000 2.798 442 S HA 0.899 5.369 4.470 -0.000 0.000 0.312 442 S C -0.132 174.502 174.600 0.056 0.000 1.122 442 S CA -0.223 58.002 58.200 0.041 0.000 0.949 442 S CB 1.602 64.846 63.200 0.073 0.000 1.235 442 S HN 1.477 nan 8.310 nan 0.000 0.552 443 S N 0.386 116.107 115.700 0.035 0.000 2.537 443 S HA 0.766 5.236 4.470 -0.000 0.000 0.270 443 S C -1.066 173.557 174.600 0.037 0.000 1.142 443 S CA -0.908 57.327 58.200 0.059 0.000 0.870 443 S CB 0.878 64.071 63.200 -0.012 0.000 1.112 443 S HN 0.799 nan 8.310 nan 0.000 0.466 444 I N -0.776 119.836 120.570 0.069 0.000 2.865 444 I HA 0.934 5.104 4.170 -0.000 0.000 0.302 444 I C -0.782 175.287 176.117 -0.080 0.000 1.140 444 I CA -0.912 60.355 61.300 -0.054 0.000 1.021 444 I CB 2.308 40.323 38.000 0.025 0.000 1.233 444 I HN 0.919 nan 8.210 nan 0.000 0.427 445 S N 2.467 117.946 115.700 -0.369 0.000 2.550 445 S HA 0.835 5.305 4.470 -0.000 0.000 0.270 445 S C -1.324 172.877 174.600 -0.665 0.000 1.145 445 S CA -0.620 57.432 58.200 -0.246 0.000 0.852 445 S CB 1.794 65.075 63.200 0.136 0.000 1.119 445 S HN 0.590 nan 8.310 nan 0.000 0.465 446 F N -0.586 119.136 119.950 -0.379 0.000 2.629 446 F HA 0.796 5.323 4.527 -0.000 0.000 0.316 446 F C -0.026 175.695 175.800 -0.131 0.000 1.081 446 F CA -1.023 56.831 58.000 -0.243 0.000 0.954 446 F CB 1.506 40.324 39.000 -0.303 0.000 1.337 446 F HN 0.824 nan 8.300 nan 0.000 0.474 447 c N 0.498 119.196 118.600 0.164 0.000 2.779 447 c HA 0.674 5.244 4.570 -0.000 0.000 0.314 447 c C 1.565 175.663 174.090 0.013 0.000 1.231 447 c CA -0.170 56.156 56.329 -0.005 0.000 1.652 447 c CB 1.320 43.676 42.510 -0.255 0.000 2.198 447 c HN 1.084 nan 8.230 nan 0.000 0.483 448 G N 0.974 109.646 108.800 -0.213 0.000 2.976 448 G HA2 0.068 4.028 3.960 -0.000 0.000 0.211 448 G HA3 0.068 4.028 3.960 -0.000 0.000 0.211 448 G C 0.295 174.874 174.900 -0.535 0.000 1.319 448 G CA 1.776 46.527 45.100 -0.583 0.000 0.773 448 G HN 1.466 nan 8.290 nan 0.000 0.769 449 V N -0.633 119.066 119.914 -0.358 0.000 3.447 449 V HA -0.179 3.941 4.120 -0.000 0.000 0.494 449 V C 0.802 176.731 176.094 -0.274 0.000 0.682 449 V CA 0.333 62.477 62.300 -0.261 0.000 2.042 449 V CB -0.602 31.115 31.823 -0.177 0.000 2.480 449 V HN 0.774 nan 8.190 nan 0.000 0.505 450 N N 0.801 119.389 118.700 -0.187 0.000 2.387 450 N HA 0.018 4.758 4.740 -0.000 0.000 0.176 450 N C 1.032 176.472 175.510 -0.116 0.000 1.022 450 N CA 1.069 54.023 53.050 -0.159 0.000 0.883 450 N CB 0.142 38.557 38.487 -0.120 0.000 1.019 450 N HN 0.981 nan 8.380 nan 0.000 0.435 451 S N 0.867 116.514 115.700 -0.087 0.000 2.592 451 S HA 0.006 4.476 4.470 -0.000 0.000 0.256 451 S C 0.157 174.731 174.600 -0.043 0.000 1.369 451 S CA -0.402 57.767 58.200 -0.052 0.000 0.984 451 S CB 0.558 63.738 63.200 -0.033 0.000 0.919 451 S HN 0.114 nan 8.310 nan 0.000 0.576 452 D N 0.237 120.629 120.400 -0.013 0.000 2.329 452 D HA 0.561 5.200 4.640 -0.000 0.000 0.246 452 D C 0.506 176.830 176.300 0.040 0.000 1.111 452 D CA 0.084 54.090 54.000 0.011 0.000 0.941 452 D CB 1.059 41.872 40.800 0.022 0.000 1.169 452 D HN 0.760 nan 8.370 nan 0.000 0.441 453 T N -1.880 112.718 114.554 0.074 0.000 2.645 453 T HA 0.754 5.104 4.350 -0.000 0.000 0.273 453 T C -0.350 174.454 174.700 0.174 0.000 0.960 453 T CA -0.661 61.522 62.100 0.137 0.000 1.051 453 T CB 0.818 69.780 68.868 0.157 0.000 1.366 453 T HN 0.433 nan 8.240 nan 0.000 0.536 454 V N -2.690 117.380 119.914 0.261 0.000 3.048 454 V HA 0.904 5.024 4.120 -0.000 0.000 0.303 454 V C 0.027 176.353 176.094 0.386 0.000 1.214 454 V CA -0.655 61.798 62.300 0.255 0.000 0.984 454 V CB 1.282 33.205 31.823 0.167 0.000 1.054 454 V HN 1.415 nan 8.190 nan 0.000 0.430 455 G N 1.194 110.186 108.800 0.321 0.000 2.476 455 G HA2 0.639 4.599 3.960 -0.000 0.000 0.286 455 G HA3 0.639 4.599 3.960 -0.000 0.000 0.286 455 G C -1.298 173.828 174.900 0.376 0.000 1.177 455 G CA -0.181 45.146 45.100 0.378 0.000 0.870 455 G HN 1.335 nan 8.290 nan 0.000 0.528 456 W N -0.587 120.737 121.300 0.040 0.000 2.669 456 W HA 0.553 5.213 4.660 -0.000 0.000 0.450 456 W C -1.156 175.191 176.519 -0.286 0.000 0.979 456 W CA -0.832 56.338 57.345 -0.293 0.000 1.254 456 W CB 0.905 29.911 29.460 -0.757 0.000 1.432 456 W HN 0.721 nan 8.180 nan 0.000 0.625 457 S N 1.798 116.987 115.700 -0.851 0.000 2.659 457 S HA 0.525 4.995 4.470 -0.000 0.000 0.312 457 S C -1.382 172.763 174.600 -0.759 0.000 1.114 457 S CA -0.410 57.447 58.200 -0.572 0.000 1.063 457 S CB 0.245 63.175 63.200 -0.449 0.000 0.996 457 S HN 0.334 nan 8.310 nan 0.000 0.478 458 W N 6.843 128.116 121.300 -0.044 0.000 1.853 458 W HA 0.284 4.944 4.660 -0.000 0.000 0.290 458 W C -2.465 174.074 176.519 0.032 0.000 0.821 458 W CA -1.840 55.499 57.345 -0.010 0.000 2.222 458 W CB 0.443 29.998 29.460 0.158 0.000 2.392 458 W HN 0.539 nan 8.180 nan 0.000 0.420 459 P HA -0.040 nan 4.420 nan 0.000 0.275 459 P C 0.882 178.264 177.300 0.138 0.000 1.270 459 P CA 0.264 63.438 63.100 0.123 0.000 0.791 459 P CB 1.590 33.313 31.700 0.039 0.000 1.089 460 D N -0.335 120.156 120.400 0.152 0.000 2.183 460 D HA -0.114 4.525 4.640 -0.000 0.000 0.203 460 D C 1.325 177.703 176.300 0.130 0.000 0.969 460 D CA 1.655 55.745 54.000 0.149 0.000 0.842 460 D CB -0.513 40.392 40.800 0.175 0.000 0.957 460 D HN 0.675 nan 8.370 nan 0.000 0.484 461 G N 0.598 109.469 108.800 0.119 0.000 2.212 461 G HA2 -0.262 3.698 3.960 -0.000 0.000 0.266 461 G HA3 -0.262 3.698 3.960 -0.000 0.000 0.266 461 G C 0.485 175.467 174.900 0.137 0.000 0.978 461 G CA 0.682 45.844 45.100 0.104 0.000 0.632 461 G HN 0.774 nan 8.290 nan 0.000 0.537 462 A N 0.390 123.321 122.820 0.185 0.000 2.340 462 A HA 0.632 4.952 4.320 -0.000 0.000 0.268 462 A C 0.465 178.204 177.584 0.259 0.000 1.100 462 A CA 0.491 52.686 52.037 0.263 0.000 0.803 462 A CB 0.290 19.510 19.000 0.366 0.000 1.043 462 A HN 1.089 nan 8.150 nan 0.000 0.488 463 E N 2.421 122.805 120.200 0.306 0.000 2.134 463 E HA 0.587 4.936 4.350 -0.000 0.000 0.278 463 E C -1.216 175.588 176.600 0.340 0.000 0.959 463 E CA -0.543 56.008 56.400 0.252 0.000 0.783 463 E CB 0.873 30.682 29.700 0.182 0.000 1.095 463 E HN 0.514 nan 8.360 nan 0.000 0.399 464 L N 3.740 125.090 121.223 0.212 0.000 2.334 464 L HA 0.560 4.900 4.340 -0.000 0.000 0.270 464 L C -1.588 175.365 176.870 0.139 0.000 1.018 464 L CA -2.209 52.726 54.840 0.158 0.000 0.811 464 L CB 1.072 43.112 42.059 -0.032 0.000 1.271 464 L HN 0.648 nan 8.230 nan 0.000 0.443 465 P HA 0.345 nan 4.420 nan 0.000 0.278 465 P C -1.043 176.520 177.300 0.439 0.000 1.266 465 P CA -0.418 62.792 63.100 0.184 0.000 0.807 465 P CB 0.879 32.648 31.700 0.115 0.000 1.094 466 F N -0.624 119.485 119.950 0.266 0.000 2.375 466 F HA 0.173 4.700 4.527 -0.000 0.000 0.317 466 F C 2.134 178.012 175.800 0.130 0.000 1.124 466 F CA -1.035 57.085 58.000 0.200 0.000 1.050 466 F CB -0.550 38.579 39.000 0.214 0.000 1.314 466 F HN 0.228 nan 8.300 nan 0.000 0.511 467 T N 1.651 116.330 114.554 0.208 0.000 2.969 467 T HA -0.044 4.306 4.350 -0.000 0.000 0.271 467 T C 0.788 175.570 174.700 0.138 0.000 1.127 467 T CA 0.954 63.118 62.100 0.106 0.000 1.102 467 T CB -0.731 68.146 68.868 0.014 0.000 0.855 467 T HN 0.362 nan 8.240 nan 0.000 0.536 468 I N 0.000 120.709 120.570 0.232 0.000 2.984 468 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 468 I CA 0.000 61.437 61.300 0.228 0.000 1.566 468 I CB 0.000 38.102 38.000 0.170 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494