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 2ht5_1_A DATA FIRST_RESID 83 DATA SEQUENCE TYMNNTEAIc DAKGFAPFSK DNGIRIGSRG HIFVIREPFV ScSPIEcRTF DATA SEQUENCE FLTQGSLLND KHSNGTVKDR SPFRTLMSVE VGQSPNYQAR FEAVAWSATA DATA SEQUENCE cHDGKKWMTV GVTGPDSKAV AVIHYGGVPT DVVNSWAGDI LRTQESScTc DATA SEQUENCE IQGDcYWVMT DGPANRQAQY RIYKANQGRI IGQTDISFNG GHIEEcScYP DATA SEQUENCE NDGKVEcVcR DGWTGTNRPV LVISXPDLSY RVGYLcAGIP SDTPRGEQXF DATA SEQUENCE TXGScTSPMG XNQGYGVKGF GFRQGTDVWM GRTISRTSRS GFEILRIKNG DATA SEQUENCE WTQTSKEQIR XKQVVVDNLN WSGYSGSFTL SGKDcLVPcF WVEMIRGKPE DATA SEQUENCE EXKTIWTSSS SIVMcGVDYE VADWSWHDGA ILPFDI 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 T HA 0.000 nan 4.350 nan 0.000 0.228 83 T C 0.000 174.665 174.700 -0.059 0.000 1.109 83 T CA 0.000 62.027 62.100 -0.122 0.000 1.349 83 T CB 0.000 68.850 68.868 -0.030 0.000 0.612 84 Y N 1.132 121.463 120.300 0.053 0.000 2.326 84 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 84 Y C 0.972 176.909 175.900 0.062 0.000 1.240 84 Y CA -0.833 57.304 58.100 0.062 0.000 1.365 84 Y CB 0.773 39.268 38.460 0.057 0.000 1.289 84 Y HN 0.464 nan 8.280 nan 0.000 0.548 85 M N 3.495 123.258 119.600 0.272 0.000 2.120 85 M HA 0.166 4.646 4.480 -0.000 0.000 0.354 85 M C -0.743 175.641 176.300 0.140 0.000 1.287 85 M CA -0.356 55.045 55.300 0.167 0.000 1.103 85 M CB 0.203 32.894 32.600 0.151 0.000 1.623 85 M HN 0.556 nan 8.290 nan 0.000 0.471 86 N N 4.535 123.302 118.700 0.111 0.000 2.508 86 N HA 0.098 4.838 4.740 -0.000 0.000 0.253 86 N C -0.955 174.606 175.510 0.084 0.000 1.145 86 N CA 0.112 53.217 53.050 0.091 0.000 0.973 86 N CB 0.097 38.628 38.487 0.073 0.000 1.305 86 N HN 0.565 nan 8.380 nan 0.000 0.506 87 N N 0.968 119.723 118.700 0.092 0.000 3.131 87 N HA 0.095 4.835 4.740 -0.000 0.000 0.312 87 N C 0.541 176.095 175.510 0.075 0.000 1.433 87 N CA -0.008 53.099 53.050 0.094 0.000 1.141 87 N CB 0.662 39.222 38.487 0.121 0.000 1.431 87 N HN 0.280 nan 8.380 nan 0.000 0.523 88 T N -0.407 114.183 114.554 0.060 0.000 3.040 88 T HA 0.060 4.410 4.350 -0.000 0.000 0.252 88 T C 0.642 175.364 174.700 0.037 0.000 1.064 88 T CA 0.350 62.476 62.100 0.043 0.000 1.110 88 T CB 0.534 69.425 68.868 0.040 0.000 0.921 88 T HN 0.319 nan 8.240 nan 0.000 0.480 89 E N 1.478 121.703 120.200 0.042 0.000 2.435 89 E HA 0.484 4.834 4.350 -0.000 0.000 0.256 89 E C 0.143 176.767 176.600 0.039 0.000 1.245 89 E CA -0.103 56.317 56.400 0.034 0.000 0.989 89 E CB 0.257 29.976 29.700 0.031 0.000 0.983 89 E HN 0.358 nan 8.360 nan 0.000 0.480 90 A N 0.971 123.807 122.820 0.028 0.000 2.271 90 A HA 0.383 4.703 4.320 -0.000 0.000 0.288 90 A C -0.295 177.313 177.584 0.039 0.000 1.094 90 A CA -0.615 51.440 52.037 0.030 0.000 0.828 90 A CB 0.372 19.378 19.000 0.009 0.000 1.091 90 A HN 0.443 nan 8.150 nan 0.000 0.493 91 I N 0.938 121.544 120.570 0.060 0.000 2.556 91 I HA 0.057 4.227 4.170 -0.000 0.000 0.284 91 I C 0.392 176.500 176.117 -0.016 0.000 1.114 91 I CA -0.162 61.163 61.300 0.041 0.000 1.418 91 I CB 0.081 38.141 38.000 0.099 0.000 1.394 91 I HN 0.543 nan 8.210 nan 0.000 0.552 92 c N 5.003 123.564 118.600 -0.065 0.000 2.657 92 c HA 0.004 4.574 4.570 -0.000 0.000 0.420 92 c C 0.914 174.962 174.090 -0.071 0.000 1.323 92 c CA -0.559 55.722 56.329 -0.079 0.000 1.894 92 c CB -0.317 42.121 42.510 -0.119 0.000 2.681 92 c HN 0.625 nan 8.230 nan 0.000 0.613 93 D N 1.372 121.747 120.400 -0.043 0.000 2.325 93 D HA 0.483 5.123 4.640 -0.000 0.000 0.251 93 D C -0.110 176.174 176.300 -0.028 0.000 1.196 93 D CA 0.400 54.403 54.000 0.004 0.000 0.866 93 D CB 0.701 41.501 40.800 0.001 0.000 1.101 93 D HN 0.762 nan 8.370 nan 0.000 0.476 94 A N 3.911 126.740 122.820 0.015 0.000 2.340 94 A HA 0.426 4.746 4.320 -0.000 0.000 0.331 94 A C 0.693 178.345 177.584 0.114 0.000 1.140 94 A CA -0.658 51.304 52.037 -0.125 0.000 0.801 94 A CB 1.225 19.907 19.000 -0.529 0.000 1.234 94 A HN 0.583 nan 8.150 nan 0.000 0.469 95 K N 0.670 121.085 120.400 0.025 0.000 2.367 95 K HA 0.345 4.665 4.320 -0.000 0.000 0.194 95 K C 0.660 177.404 176.600 0.239 0.000 1.027 95 K CA 0.671 57.091 56.287 0.220 0.000 1.075 95 K CB 0.675 33.226 32.500 0.086 0.000 0.845 95 K HN 0.910 nan 8.250 nan 0.000 0.529 96 G N 0.224 108.946 108.800 -0.130 0.000 2.430 96 G HA2 0.422 4.382 3.960 -0.000 0.000 0.300 96 G HA3 0.422 4.382 3.960 -0.000 0.000 0.300 96 G C -2.008 172.607 174.900 -0.475 0.000 1.330 96 G CA -0.882 44.141 45.100 -0.129 0.000 0.813 96 G HN -0.020 nan 8.290 nan 0.000 0.487 97 F N 0.639 120.548 119.950 -0.069 0.000 2.518 97 F HA 0.740 5.267 4.527 0.000 0.000 0.323 97 F C 0.639 176.424 175.800 -0.027 0.000 1.129 97 F CA -0.534 57.427 58.000 -0.066 0.000 0.920 97 F CB 2.381 41.386 39.000 0.008 0.000 1.160 97 F HN 0.715 nan 8.300 nan 0.000 0.440 98 A N 4.539 127.381 122.820 0.036 0.000 2.304 98 A HA 0.755 5.075 4.320 -0.000 0.000 0.301 98 A C -2.565 174.946 177.584 -0.121 0.000 1.132 98 A CA -1.786 50.233 52.037 -0.031 0.000 0.819 98 A CB 0.209 19.170 19.000 -0.064 0.000 1.094 98 A HN 0.424 nan 8.150 nan 0.000 0.492 99 P HA 0.030 nan 4.420 nan 0.000 0.271 99 P C -0.023 177.193 177.300 -0.140 0.000 1.226 99 P CA 0.136 62.987 63.100 -0.415 0.000 0.765 99 P CB 0.580 31.755 31.700 -0.875 0.000 0.835 100 F N 3.430 123.247 119.950 -0.222 0.000 2.222 100 F HA 0.085 4.612 4.527 0.000 0.000 0.285 100 F C 0.828 176.566 175.800 -0.103 0.000 1.068 100 F CA 0.831 58.761 58.000 -0.116 0.000 1.265 100 F CB -0.256 38.719 39.000 -0.041 0.000 1.087 100 F HN 0.414 nan 8.300 nan 0.000 0.511 101 S N -0.397 115.376 115.700 0.122 0.000 2.625 101 S HA 0.531 5.001 4.470 -0.000 0.000 0.271 101 S C -1.212 173.347 174.600 -0.069 0.000 1.161 101 S CA -0.962 57.229 58.200 -0.015 0.000 0.820 101 S CB 2.808 65.903 63.200 -0.174 0.000 1.137 101 S HN 0.241 nan 8.310 nan 0.000 0.470 102 K N 0.620 120.996 120.400 -0.040 0.000 2.581 102 K HA 0.263 4.583 4.320 -0.000 0.000 0.249 102 K C -0.353 176.238 176.600 -0.015 0.000 0.966 102 K CA -0.395 55.886 56.287 -0.010 0.000 0.811 102 K CB 1.315 33.839 32.500 0.041 0.000 1.223 102 K HN 0.841 nan 8.250 nan 0.000 0.438 103 D N 2.969 123.352 120.400 -0.028 0.000 2.240 103 D HA -0.106 4.534 4.640 -0.000 0.000 0.206 103 D C -0.285 176.004 176.300 -0.018 0.000 0.963 103 D CA 0.496 54.471 54.000 -0.042 0.000 0.863 103 D CB -0.130 40.622 40.800 -0.080 0.000 0.973 103 D HN 0.855 nan 8.370 nan 0.000 0.501 104 N N 0.282 118.988 118.700 0.009 0.000 2.725 104 N HA -0.162 4.578 4.740 -0.000 0.000 0.249 104 N C 1.168 176.686 175.510 0.013 0.000 1.103 104 N CA 0.024 53.092 53.050 0.030 0.000 0.707 104 N CB -1.242 37.264 38.487 0.032 0.000 1.043 104 N HN 0.420 nan 8.380 nan 0.000 0.553 105 G N 0.681 109.471 108.800 -0.017 0.000 2.513 105 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.219 105 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.219 105 G C 1.296 176.188 174.900 -0.015 0.000 1.160 105 G CA 1.347 46.416 45.100 -0.051 0.000 0.767 105 G HN 0.496 nan 8.290 nan 0.000 0.571 106 I N -0.141 120.451 120.570 0.037 0.000 2.286 106 I HA -0.087 4.083 4.170 -0.000 0.000 0.245 106 I C 3.041 179.309 176.117 0.252 0.000 1.104 106 I CA 0.787 62.149 61.300 0.104 0.000 1.397 106 I CB -0.242 37.828 38.000 0.116 0.000 1.072 106 I HN 0.077 nan 8.210 nan 0.000 0.417 107 R N 0.902 121.517 120.500 0.191 0.000 2.083 107 R HA -0.129 4.211 4.340 -0.000 0.000 0.237 107 R C 2.350 178.685 176.300 0.058 0.000 1.137 107 R CA 1.508 57.705 56.100 0.163 0.000 0.951 107 R CB -0.417 29.942 30.300 0.100 0.000 0.851 107 R HN 0.316 nan 8.270 nan 0.000 0.434 108 I N 0.094 120.680 120.570 0.027 0.000 2.335 108 I HA -0.189 3.981 4.170 -0.000 0.000 0.251 108 I C 2.403 178.493 176.117 -0.044 0.000 1.129 108 I CA 1.400 62.685 61.300 -0.026 0.000 1.402 108 I CB -0.548 37.431 38.000 -0.036 0.000 1.069 108 I HN 0.351 nan 8.210 nan 0.000 0.424 109 G N -0.514 108.288 108.800 0.005 0.000 2.509 109 G HA2 -0.249 3.711 3.960 -0.000 0.000 0.218 109 G HA3 -0.249 3.711 3.960 -0.000 0.000 0.218 109 G C 1.701 176.588 174.900 -0.020 0.000 1.124 109 G CA 0.878 45.981 45.100 0.005 0.000 0.776 109 G HN 0.384 nan 8.290 nan 0.000 0.547 110 S N 0.064 115.658 115.700 -0.177 0.000 2.419 110 S HA -0.138 4.332 4.470 -0.000 0.000 0.235 110 S C 2.198 176.605 174.600 -0.323 0.000 1.019 110 S CA 1.996 59.817 58.200 -0.633 0.000 0.982 110 S CB -0.051 62.671 63.200 -0.797 0.000 0.789 110 S HN 0.621 nan 8.310 nan 0.000 0.490 111 R N -0.856 119.528 120.500 -0.194 0.000 2.561 111 R HA 0.313 4.653 4.340 -0.000 0.000 0.213 111 R C 1.154 177.371 176.300 -0.139 0.000 0.885 111 R CA 0.638 56.650 56.100 -0.146 0.000 1.002 111 R CB -0.359 29.858 30.300 -0.138 0.000 1.432 111 R HN 0.292 nan 8.270 nan 0.000 0.651 112 G N -0.263 108.454 108.800 -0.139 0.000 2.588 112 G HA2 0.137 4.097 3.960 -0.000 0.000 0.278 112 G HA3 0.137 4.097 3.960 -0.000 0.000 0.278 112 G C -1.088 173.744 174.900 -0.113 0.000 1.307 112 G CA -0.563 44.426 45.100 -0.186 0.000 1.016 112 G HN 0.430 nan 8.290 nan 0.000 0.503 113 H N 0.073 119.065 119.070 -0.130 0.000 2.741 113 H HA 0.267 4.823 4.556 -0.000 0.000 0.261 113 H C -0.292 174.795 175.328 -0.402 0.000 1.365 113 H CA -0.787 55.109 56.048 -0.253 0.000 1.266 113 H CB 0.517 30.122 29.762 -0.261 0.000 1.485 113 H HN 0.003 nan 8.280 nan 0.000 0.529 114 I N 2.608 123.046 120.570 -0.221 0.000 2.493 114 I HA 0.166 4.336 4.170 -0.000 0.000 0.298 114 I C 0.208 176.146 176.117 -0.299 0.000 0.998 114 I CA -0.936 60.191 61.300 -0.289 0.000 1.137 114 I CB 0.996 38.887 38.000 -0.182 0.000 1.310 114 I HN 0.397 nan 8.210 nan 0.000 0.445 115 F N 3.484 123.286 119.950 -0.246 0.000 2.443 115 F HA 0.172 4.699 4.527 -0.000 0.000 0.353 115 F C 0.809 176.472 175.800 -0.228 0.000 1.101 115 F CA -0.480 57.386 58.000 -0.223 0.000 1.226 115 F CB 1.293 40.145 39.000 -0.247 0.000 1.140 115 F HN 0.226 nan 8.300 nan 0.000 0.557 116 V N 7.346 127.308 119.914 0.080 0.000 2.439 116 V HA 0.310 4.430 4.120 -0.000 0.000 0.271 116 V C -0.069 176.037 176.094 0.020 0.000 1.040 116 V CA -0.212 62.094 62.300 0.009 0.000 1.002 116 V CB -0.546 31.303 31.823 0.044 0.000 1.000 116 V HN 0.649 nan 8.190 nan 0.000 0.477 117 I N 4.374 124.919 120.570 -0.041 0.000 3.709 117 I HA 0.931 5.101 4.170 -0.000 0.000 0.274 117 I C -0.317 175.799 176.117 -0.002 0.000 1.240 117 I CA -1.497 59.772 61.300 -0.052 0.000 1.076 117 I CB 1.910 39.780 38.000 -0.217 0.000 1.389 117 I HN 0.613 nan 8.210 nan 0.000 0.529 118 R N 0.450 120.957 120.500 0.011 0.000 2.725 118 R HA 0.234 4.574 4.340 -0.000 0.000 0.254 118 R C -1.685 174.626 176.300 0.018 0.000 1.076 118 R CA -0.384 55.717 56.100 0.001 0.000 0.940 118 R CB 0.785 31.086 30.300 0.001 0.000 1.260 118 R HN 0.839 nan 8.270 nan 0.000 0.466 119 E N 2.799 122.996 120.200 -0.005 0.000 2.246 119 E HA -0.140 4.210 4.350 -0.000 0.000 0.211 119 E C -2.112 174.408 176.600 -0.135 0.000 1.278 119 E CA 0.610 57.034 56.400 0.041 0.000 0.694 119 E CB -0.765 29.051 29.700 0.192 0.000 1.166 119 E HN 0.482 nan 8.360 nan 0.000 0.370 120 P HA -0.029 nan 4.420 nan 0.000 0.231 120 P C -0.089 176.658 177.300 -0.923 0.000 1.756 120 P CA -0.020 62.838 63.100 -0.402 0.000 0.990 120 P CB -0.985 30.572 31.700 -0.239 0.000 1.973 121 F N 0.512 119.818 119.950 -1.074 0.000 2.444 121 F HA 0.446 4.973 4.527 -0.000 0.000 0.331 121 F C -0.322 175.062 175.800 -0.694 0.000 1.167 121 F CA -1.023 56.085 58.000 -1.486 0.000 1.262 121 F CB 0.172 38.832 39.000 -0.568 0.000 1.196 121 F HN -0.170 nan 8.300 nan 0.000 0.583 122 V N 1.863 121.556 119.914 -0.367 0.000 2.628 122 V HA 0.637 4.757 4.120 -0.000 0.000 0.306 122 V C -0.442 175.584 176.094 -0.114 0.000 1.045 122 V CA -0.544 61.533 62.300 -0.371 0.000 0.905 122 V CB 1.472 32.773 31.823 -0.869 0.000 0.997 122 V HN 1.019 nan 8.190 nan 0.000 0.436 123 S N 2.191 117.935 115.700 0.072 0.000 2.541 123 S HA 0.663 5.133 4.470 -0.000 0.000 0.271 123 S C -1.064 173.846 174.600 0.516 0.000 1.133 123 S CA -0.404 58.033 58.200 0.395 0.000 0.876 123 S CB 1.388 64.967 63.200 0.632 0.000 1.105 123 S HN 0.826 nan 8.310 nan 0.000 0.470 124 c N 2.883 121.783 118.600 0.499 0.000 2.493 124 c HA 0.908 5.478 4.570 -0.000 0.000 0.326 124 c C 0.655 174.824 174.090 0.131 0.000 1.200 124 c CA -0.788 55.781 56.329 0.399 0.000 1.739 124 c CB 0.932 43.654 42.510 0.354 0.000 2.300 124 c HN 0.932 nan 8.230 nan 0.000 0.500 125 S N 1.921 117.580 115.700 -0.068 0.000 2.745 125 S HA 0.563 5.033 4.470 -0.000 0.000 0.292 125 S C -1.939 172.461 174.600 -0.333 0.000 1.133 125 S CA -0.959 56.831 58.200 -0.684 0.000 0.998 125 S CB 1.166 63.717 63.200 -1.081 0.000 1.087 125 S HN 0.632 nan 8.310 nan 0.000 0.551 126 P HA 0.131 nan 4.420 nan 0.000 0.239 126 P C 0.802 178.049 177.300 -0.088 0.000 1.184 126 P CA 0.669 63.684 63.100 -0.141 0.000 0.760 126 P CB -0.053 31.588 31.700 -0.098 0.000 0.884 127 I N -0.895 119.608 120.570 -0.112 0.000 4.032 127 I HA 0.143 4.313 4.170 -0.000 0.000 0.313 127 I C 1.064 177.195 176.117 0.024 0.000 1.272 127 I CA 0.198 61.479 61.300 -0.031 0.000 1.307 127 I CB 0.583 38.567 38.000 -0.027 0.000 1.155 127 I HN 0.021 nan 8.210 nan 0.000 0.431 128 E N -0.538 119.693 120.200 0.052 0.000 2.416 128 E HA 0.269 4.619 4.350 -0.000 0.000 0.280 128 E C -1.773 174.932 176.600 0.176 0.000 1.055 128 E CA -0.836 55.631 56.400 0.112 0.000 0.825 128 E CB 1.834 31.588 29.700 0.091 0.000 1.312 128 E HN -0.108 nan 8.360 nan 0.000 0.452 129 c N 1.273 119.970 118.600 0.161 0.000 2.341 129 c HA 0.656 5.226 4.570 -0.000 0.000 0.338 129 c C -0.012 174.045 174.090 -0.055 0.000 1.257 129 c CA -0.461 55.942 56.329 0.123 0.000 1.883 129 c CB 0.166 42.746 42.510 0.118 0.000 2.334 129 c HN 0.532 nan 8.230 nan 0.000 0.524 130 R N 1.001 121.416 120.500 -0.142 0.000 2.832 130 R HA 0.638 4.978 4.340 -0.000 0.000 0.271 130 R C -0.823 175.127 176.300 -0.583 0.000 0.996 130 R CA -0.473 55.349 56.100 -0.463 0.000 0.977 130 R CB 1.660 31.447 30.300 -0.855 0.000 1.168 130 R HN 0.604 nan 8.270 nan 0.000 0.482 131 T N 2.564 116.740 114.554 -0.631 0.000 2.770 131 T HA 0.401 4.751 4.350 -0.000 0.000 0.297 131 T C -0.695 173.558 174.700 -0.746 0.000 0.997 131 T CA -0.299 61.466 62.100 -0.559 0.000 0.949 131 T CB 0.095 68.758 68.868 -0.340 0.000 0.941 131 T HN 0.178 nan 8.240 nan 0.000 0.457 132 F N 3.732 123.108 119.950 -0.958 0.000 2.380 132 F HA 0.782 5.309 4.527 -0.000 0.000 0.321 132 F C 0.110 175.333 175.800 -0.962 0.000 1.103 132 F CA -0.946 56.328 58.000 -1.210 0.000 1.067 132 F CB 0.950 38.961 39.000 -1.649 0.000 1.265 132 F HN 0.565 nan 8.300 nan 0.000 0.517 133 F N -1.264 118.423 119.950 -0.439 0.000 2.770 133 F HA 0.634 5.161 4.527 -0.000 0.000 0.313 133 F C -2.314 173.353 175.800 -0.222 0.000 1.154 133 F CA -1.824 55.991 58.000 -0.308 0.000 0.923 133 F CB 0.670 39.498 39.000 -0.286 0.000 1.301 133 F HN 0.204 nan 8.300 nan 0.000 0.449 134 L N 1.906 123.219 121.223 0.151 0.000 2.322 134 L HA 0.798 5.138 4.340 -0.000 0.000 0.279 134 L C -0.053 176.873 176.870 0.094 0.000 1.036 134 L CA -0.642 54.237 54.840 0.066 0.000 0.807 134 L CB 2.052 44.157 42.059 0.078 0.000 1.226 134 L HN 0.978 nan 8.230 nan 0.000 0.433 135 T N -1.607 112.939 114.554 -0.013 0.000 2.906 135 T HA 0.317 4.667 4.350 -0.000 0.000 0.295 135 T C 0.001 174.704 174.700 0.004 0.000 1.061 135 T CA -0.785 61.268 62.100 -0.078 0.000 1.000 135 T CB 2.222 70.821 68.868 -0.449 0.000 1.103 135 T HN 0.507 nan 8.240 nan 0.000 0.486 136 Q N 0.598 120.439 119.800 0.069 0.000 2.247 136 Q HA 0.237 4.577 4.340 -0.000 0.000 0.204 136 Q C 1.438 177.514 176.000 0.126 0.000 0.872 136 Q CA 0.600 56.499 55.803 0.159 0.000 0.951 136 Q CB 0.780 29.627 28.738 0.182 0.000 1.099 136 Q HN 1.319 nan 8.270 nan 0.000 0.501 137 G N 1.277 110.123 108.800 0.078 0.000 2.148 137 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.254 137 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.254 137 G C 0.146 175.122 174.900 0.126 0.000 0.981 137 G CA 0.563 45.729 45.100 0.109 0.000 0.670 137 G HN 0.305 nan 8.290 nan 0.000 0.528 138 S N -0.367 115.434 115.700 0.169 0.000 2.638 138 S HA 0.834 5.304 4.470 -0.000 0.000 0.298 138 S C 0.096 174.766 174.600 0.116 0.000 1.111 138 S CA -0.731 57.538 58.200 0.115 0.000 1.027 138 S CB 1.872 65.148 63.200 0.128 0.000 1.064 138 S HN 0.424 nan 8.310 nan 0.000 0.525 139 L N 1.936 123.157 121.223 -0.003 0.000 2.362 139 L HA 0.500 4.840 4.340 -0.000 0.000 0.271 139 L C -0.530 176.272 176.870 -0.113 0.000 1.002 139 L CA -0.916 53.863 54.840 -0.103 0.000 0.818 139 L CB 1.144 43.087 42.059 -0.193 0.000 1.298 139 L HN 0.475 nan 8.230 nan 0.000 0.420 140 L N 3.285 124.402 121.223 -0.176 0.000 2.543 140 L HA -0.021 4.319 4.340 -0.000 0.000 0.285 140 L C 0.895 177.660 176.870 -0.175 0.000 1.236 140 L CA 0.252 54.914 54.840 -0.297 0.000 0.871 140 L CB -0.178 41.686 42.059 -0.324 0.000 1.121 140 L HN 0.771 nan 8.230 nan 0.000 0.501 141 N N 0.778 119.354 118.700 -0.207 0.000 2.776 141 N HA -0.190 4.550 4.740 -0.000 0.000 0.250 141 N C -0.665 174.828 175.510 -0.027 0.000 1.112 141 N CA 1.133 54.154 53.050 -0.049 0.000 0.733 141 N CB -0.792 37.697 38.487 0.004 0.000 1.097 141 N HN 0.836 nan 8.380 nan 0.000 0.558 142 D N -0.441 119.936 120.400 -0.038 0.000 2.527 142 D HA 0.290 4.930 4.640 -0.000 0.000 0.233 142 D C 1.254 177.556 176.300 0.003 0.000 1.063 142 D CA -0.641 53.358 54.000 -0.001 0.000 0.880 142 D CB 0.972 41.786 40.800 0.024 0.000 1.457 142 D HN 0.096 nan 8.370 nan 0.000 0.475 143 K N 1.430 121.806 120.400 -0.041 0.000 2.360 143 K HA -0.153 4.167 4.320 -0.000 0.000 0.201 143 K C 0.842 177.361 176.600 -0.135 0.000 1.046 143 K CA 1.036 57.265 56.287 -0.097 0.000 0.945 143 K CB -0.104 32.294 32.500 -0.170 0.000 0.750 143 K HN 0.493 nan 8.250 nan 0.000 0.464 144 H N 1.484 120.556 119.070 0.002 0.000 2.529 144 H HA 0.015 4.571 4.556 -0.000 0.000 0.277 144 H C 1.634 176.984 175.328 0.036 0.000 0.999 144 H CA 1.389 57.439 56.048 0.003 0.000 1.256 144 H CB 0.280 30.024 29.762 -0.030 0.000 1.402 144 H HN 0.439 nan 8.280 nan 0.000 0.566 145 S N 0.125 115.904 115.700 0.132 0.000 2.786 145 S HA -0.071 4.399 4.470 -0.000 0.000 0.223 145 S C 1.307 176.010 174.600 0.171 0.000 0.956 145 S CA -0.071 58.209 58.200 0.132 0.000 0.961 145 S CB -0.756 62.476 63.200 0.053 0.000 0.784 145 S HN 0.378 nan 8.310 nan 0.000 0.519 146 N N 1.363 120.138 118.700 0.126 0.000 2.661 146 N HA -0.132 4.608 4.740 -0.000 0.000 0.196 146 N C 1.567 177.139 175.510 0.103 0.000 1.129 146 N CA 0.500 53.613 53.050 0.104 0.000 0.938 146 N CB -0.720 37.801 38.487 0.057 0.000 0.966 146 N HN 0.718 nan 8.380 nan 0.000 0.450 147 G N -0.193 108.682 108.800 0.125 0.000 2.335 147 G HA2 -0.441 3.519 3.960 -0.000 0.000 0.264 147 G HA3 -0.441 3.519 3.960 -0.000 0.000 0.264 147 G C 1.014 175.950 174.900 0.060 0.000 0.990 147 G CA 1.653 46.809 45.100 0.093 0.000 0.647 147 G HN 0.575 nan 8.290 nan 0.000 0.561 148 T N -1.529 113.060 114.554 0.059 0.000 3.072 148 T HA 0.334 4.684 4.350 -0.000 0.000 0.266 148 T C 1.182 175.914 174.700 0.053 0.000 1.127 148 T CA 0.604 62.729 62.100 0.042 0.000 1.107 148 T CB 0.268 69.157 68.868 0.036 0.000 0.910 148 T HN 0.438 nan 8.240 nan 0.000 0.513 149 V N 3.772 123.739 119.914 0.088 0.000 2.585 149 V HA 0.114 4.234 4.120 -0.000 0.000 0.296 149 V C 0.859 176.986 176.094 0.054 0.000 1.035 149 V CA -1.069 61.295 62.300 0.107 0.000 1.084 149 V CB 0.238 32.180 31.823 0.198 0.000 0.953 149 V HN 0.597 nan 8.190 nan 0.000 0.483 150 K N 3.894 124.300 120.400 0.010 0.000 2.469 150 K HA 0.051 4.371 4.320 -0.000 0.000 0.274 150 K C 0.321 176.896 176.600 -0.042 0.000 0.983 150 K CA -0.255 56.009 56.287 -0.039 0.000 0.974 150 K CB 0.576 33.023 32.500 -0.089 0.000 0.913 150 K HN 0.576 nan 8.250 nan 0.000 0.493 151 D N 2.016 122.379 120.400 -0.061 0.000 2.104 151 D HA -0.144 4.496 4.640 -0.000 0.000 0.194 151 D C 0.436 176.682 176.300 -0.091 0.000 0.994 151 D CA 1.566 55.540 54.000 -0.043 0.000 0.830 151 D CB 0.064 40.834 40.800 -0.049 0.000 0.959 151 D HN 0.526 nan 8.370 nan 0.000 0.452 152 R N 1.596 121.911 120.500 -0.308 0.000 4.496 152 R HA 0.152 4.492 4.340 -0.000 0.000 0.211 152 R C 0.320 176.437 176.300 -0.305 0.000 1.738 152 R CA -0.216 55.488 56.100 -0.660 0.000 1.528 152 R CB 0.205 29.676 30.300 -1.382 0.000 1.414 152 R HN 0.084 nan 8.270 nan 0.000 0.812 153 S N 0.175 115.821 115.700 -0.089 0.000 2.693 153 S HA 0.378 4.848 4.470 -0.000 0.000 0.276 153 S C -1.497 173.007 174.600 -0.160 0.000 1.192 153 S CA -1.284 56.804 58.200 -0.186 0.000 0.994 153 S CB 1.473 64.521 63.200 -0.254 0.000 1.012 153 S HN 0.156 nan 8.310 nan 0.000 0.550 154 P HA 0.161 nan 4.420 nan 0.000 0.249 154 P C 0.312 177.501 177.300 -0.186 0.000 1.241 154 P CA 0.427 63.352 63.100 -0.291 0.000 0.781 154 P CB -0.327 31.182 31.700 -0.319 0.000 1.088 155 F N -0.797 119.215 119.950 0.103 0.000 2.559 155 F HA 0.284 4.811 4.527 -0.000 0.000 0.286 155 F C 1.337 177.182 175.800 0.076 0.000 1.108 155 F CA -0.937 57.108 58.000 0.076 0.000 1.436 155 F CB -0.322 38.713 39.000 0.058 0.000 1.130 155 F HN -0.282 nan 8.300 nan 0.000 0.584 156 R N 2.372 123.005 120.500 0.223 0.000 2.494 156 R HA 0.046 4.386 4.340 -0.000 0.000 0.291 156 R C -0.216 176.138 176.300 0.091 0.000 0.953 156 R CA 0.638 56.835 56.100 0.162 0.000 1.098 156 R CB -0.185 30.244 30.300 0.215 0.000 0.911 156 R HN 0.281 nan 8.270 nan 0.000 0.407 157 T N 1.221 115.780 114.554 0.009 0.000 2.900 157 T HA 0.489 4.839 4.350 -0.000 0.000 0.303 157 T C -1.043 173.502 174.700 -0.259 0.000 1.142 157 T CA -1.093 60.949 62.100 -0.097 0.000 1.007 157 T CB 1.306 70.172 68.868 -0.004 0.000 1.156 157 T HN 0.337 nan 8.240 nan 0.000 0.490 158 L N 2.560 123.527 121.223 -0.426 0.000 2.292 158 L HA 0.778 5.118 4.340 -0.000 0.000 0.284 158 L C -0.634 175.782 176.870 -0.756 0.000 1.065 158 L CA -0.292 54.251 54.840 -0.495 0.000 0.806 158 L CB 0.537 42.352 42.059 -0.406 0.000 1.175 158 L HN 0.861 nan 8.230 nan 0.000 0.431 159 M N 2.991 122.062 119.600 -0.883 0.000 2.744 159 M HA 0.685 5.165 4.480 -0.000 0.000 0.283 159 M C -0.767 174.713 176.300 -1.367 0.000 1.275 159 M CA -0.672 54.044 55.300 -0.974 0.000 0.796 159 M CB 2.588 34.741 32.600 -0.746 0.000 1.739 159 M HN 0.725 nan 8.290 nan 0.000 0.454 160 S N -0.066 114.994 115.700 -1.066 0.000 2.587 160 S HA 0.868 5.338 4.470 -0.000 0.000 0.269 160 S C -1.180 173.095 174.600 -0.542 0.000 1.154 160 S CA -0.754 56.807 58.200 -1.064 0.000 0.824 160 S CB 1.619 63.962 63.200 -1.429 0.000 1.118 160 S HN 0.914 nan 8.310 nan 0.000 0.462 161 V N -1.941 117.714 119.914 -0.431 0.000 3.165 161 V HA 0.731 4.851 4.120 -0.000 0.000 0.309 161 V C -0.943 174.959 176.094 -0.319 0.000 1.267 161 V CA -1.323 60.830 62.300 -0.245 0.000 1.067 161 V CB 1.077 32.867 31.823 -0.055 0.000 1.082 161 V HN 1.042 nan 8.190 nan 0.000 0.451 162 E N 0.598 120.670 120.200 -0.213 0.000 2.354 162 E HA 0.447 4.797 4.350 -0.000 0.000 0.269 162 E C -0.589 175.886 176.600 -0.208 0.000 1.036 162 E CA -0.663 55.619 56.400 -0.198 0.000 0.876 162 E CB 1.712 31.346 29.700 -0.109 0.000 1.009 162 E HN 0.558 nan 8.360 nan 0.000 0.416 163 V N 2.820 122.583 119.914 -0.252 0.000 2.681 163 V HA -0.009 4.111 4.120 -0.000 0.000 0.306 163 V C 1.485 177.433 176.094 -0.244 0.000 1.077 163 V CA 1.994 64.097 62.300 -0.328 0.000 1.224 163 V CB -0.026 31.481 31.823 -0.527 0.000 0.879 163 V HN 1.115 nan 8.190 nan 0.000 0.494 164 G N 3.310 111.977 108.800 -0.221 0.000 2.317 164 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.227 164 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.227 164 G C 0.225 175.067 174.900 -0.096 0.000 1.042 164 G CA 0.188 45.206 45.100 -0.135 0.000 0.623 164 G HN 0.660 nan 8.290 nan 0.000 0.509 165 Q N 1.483 121.223 119.800 -0.101 0.000 2.394 165 Q HA 0.518 4.858 4.340 -0.000 0.000 0.248 165 Q C 0.879 176.822 176.000 -0.095 0.000 0.992 165 Q CA 0.318 56.073 55.803 -0.079 0.000 0.888 165 Q CB 1.017 29.712 28.738 -0.071 0.000 1.257 165 Q HN 0.680 nan 8.270 nan 0.000 0.462 166 S N 1.293 116.939 115.700 -0.090 0.000 2.603 166 S HA 0.268 4.738 4.470 -0.000 0.000 0.268 166 S C -2.149 172.357 174.600 -0.157 0.000 1.317 166 S CA -1.318 56.807 58.200 -0.125 0.000 1.012 166 S CB 0.628 63.761 63.200 -0.111 0.000 0.926 166 S HN 0.458 nan 8.310 nan 0.000 0.539 167 P HA 0.133 nan 4.420 nan 0.000 0.225 167 P C -0.439 176.746 177.300 -0.192 0.000 1.768 167 P CA -0.277 62.556 63.100 -0.445 0.000 0.943 167 P CB -0.953 29.933 31.700 -1.358 0.000 1.936 168 N N 0.565 119.181 118.700 -0.140 0.000 2.376 168 N HA -0.112 4.628 4.740 -0.000 0.000 0.279 168 N C 1.003 176.335 175.510 -0.297 0.000 1.337 168 N CA -0.390 52.509 53.050 -0.253 0.000 0.926 168 N CB -1.220 37.156 38.487 -0.184 0.000 1.081 168 N HN -0.013 nan 8.380 nan 0.000 0.472 169 Y N -1.957 118.316 120.300 -0.044 0.000 4.786 169 Y HA -0.361 4.189 4.550 -0.000 0.000 0.202 169 Y C 1.214 177.112 175.900 -0.002 0.000 0.976 169 Y CA 1.588 59.679 58.100 -0.013 0.000 1.754 169 Y CB -1.130 37.316 38.460 -0.023 0.000 1.566 169 Y HN 0.537 nan 8.280 nan 0.000 0.552 170 Q N -0.789 119.055 119.800 0.073 0.000 2.189 170 Q HA 0.434 4.774 4.340 -0.000 0.000 0.223 170 Q C 0.716 176.733 176.000 0.027 0.000 0.828 170 Q CA 0.224 56.054 55.803 0.045 0.000 0.967 170 Q CB 0.938 29.685 28.738 0.016 0.000 1.139 170 Q HN 0.387 nan 8.270 nan 0.000 0.497 171 A N 1.759 124.621 122.820 0.071 0.000 2.371 171 A HA 0.395 4.715 4.320 -0.000 0.000 0.257 171 A C -0.209 177.381 177.584 0.011 0.000 1.089 171 A CA -0.126 51.961 52.037 0.084 0.000 0.794 171 A CB 0.395 19.570 19.000 0.291 0.000 1.029 171 A HN 0.233 nan 8.150 nan 0.000 0.488 172 R N 2.105 122.540 120.500 -0.110 0.000 2.494 172 R HA 0.474 4.814 4.340 -0.000 0.000 0.305 172 R C -1.303 174.896 176.300 -0.168 0.000 0.959 172 R CA -0.546 55.479 56.100 -0.124 0.000 0.864 172 R CB 0.770 30.939 30.300 -0.217 0.000 1.159 172 R HN 0.652 nan 8.270 nan 0.000 0.446 173 F N 3.660 123.509 119.950 -0.168 0.000 2.429 173 F HA 0.155 4.682 4.527 -0.000 0.000 0.348 173 F C 0.532 176.192 175.800 -0.232 0.000 1.109 173 F CA 0.394 58.279 58.000 -0.192 0.000 1.232 173 F CB 1.075 40.001 39.000 -0.124 0.000 1.157 173 F HN 0.676 nan 8.300 nan 0.000 0.564 174 E N 3.607 123.074 120.200 -1.221 0.000 2.629 174 E HA 0.418 4.768 4.350 -0.000 0.000 0.197 174 E C -0.492 175.488 176.600 -1.034 0.000 0.955 174 E CA 0.445 56.353 56.400 -0.820 0.000 1.191 174 E CB 0.370 29.712 29.700 -0.597 0.000 1.175 174 E HN 0.545 nan 8.360 nan 0.000 0.501 175 A N 0.510 122.586 122.820 -1.241 0.000 2.590 175 A HA 0.430 4.750 4.320 -0.000 0.000 0.294 175 A C -1.029 176.350 177.584 -0.341 0.000 1.046 175 A CA -0.648 50.987 52.037 -0.669 0.000 0.684 175 A CB 0.946 19.556 19.000 -0.650 0.000 1.279 175 A HN -0.064 nan 8.150 nan 0.000 0.415 176 V N 0.994 120.950 119.914 0.070 0.000 2.485 176 V HA 0.496 4.616 4.120 -0.000 0.000 0.287 176 V C 0.678 176.708 176.094 -0.106 0.000 1.022 176 V CA 1.345 63.683 62.300 0.063 0.000 1.067 176 V CB 0.241 32.134 31.823 0.117 0.000 0.967 176 V HN 1.977 nan 8.190 nan 0.000 0.479 177 A N 5.689 128.423 122.820 -0.144 0.000 2.590 177 A HA 0.616 4.936 4.320 -0.000 0.000 0.296 177 A C -0.413 177.115 177.584 -0.094 0.000 1.050 177 A CA -0.669 51.216 52.037 -0.253 0.000 0.697 177 A CB 1.052 19.908 19.000 -0.239 0.000 1.277 177 A HN 0.985 nan 8.150 nan 0.000 0.411 178 W N 0.945 122.244 121.300 -0.003 0.000 2.846 178 W HA 0.578 5.238 4.660 0.000 0.000 0.391 178 W C -0.008 176.526 176.519 0.025 0.000 1.011 178 W CA 0.241 57.590 57.345 0.006 0.000 1.832 178 W CB 0.323 29.784 29.460 0.001 0.000 1.151 178 W HN 1.007 nan 8.180 nan 0.000 0.582 179 S N 0.937 116.750 115.700 0.188 0.000 2.570 179 S HA 0.643 5.113 4.470 -0.000 0.000 0.286 179 S C -1.114 173.479 174.600 -0.012 0.000 1.143 179 S CA 0.087 58.393 58.200 0.176 0.000 0.921 179 S CB 0.923 64.306 63.200 0.306 0.000 1.108 179 S HN 0.411 nan 8.310 nan 0.000 0.456 180 A N 2.375 125.202 122.820 0.011 0.000 2.588 180 A HA 0.975 5.295 4.320 -0.000 0.000 0.290 180 A C -0.452 177.035 177.584 -0.162 0.000 1.136 180 A CA -0.512 51.482 52.037 -0.072 0.000 0.681 180 A CB 1.566 20.535 19.000 -0.053 0.000 1.282 180 A HN 1.097 nan 8.150 nan 0.000 0.421 181 T N -1.337 113.067 114.554 -0.250 0.000 2.885 181 T HA 0.763 5.113 4.350 -0.000 0.000 0.322 181 T C -1.519 172.971 174.700 -0.349 0.000 1.387 181 T CA 0.420 62.282 62.100 -0.397 0.000 1.041 181 T CB 1.424 70.091 68.868 -0.335 0.000 1.287 181 T HN 2.419 nan 8.240 nan 0.000 0.491 182 A N 1.491 124.119 122.820 -0.320 0.000 2.589 182 A HA 0.829 5.149 4.320 -0.000 0.000 0.296 182 A C -0.779 176.805 177.584 -0.000 0.000 1.062 182 A CA -0.452 51.416 52.037 -0.282 0.000 0.686 182 A CB 0.434 18.914 19.000 -0.866 0.000 1.282 182 A HN 1.898 nan 8.150 nan 0.000 0.404 183 c N -0.320 118.399 118.600 0.199 0.000 3.307 183 c HA 0.849 5.419 4.570 -0.000 0.000 0.333 183 c C -0.734 173.492 174.090 0.226 0.000 1.291 183 c CA -0.805 55.705 56.329 0.303 0.000 1.273 183 c CB 0.579 43.204 42.510 0.192 0.000 1.580 183 c HN 1.279 nan 8.230 nan 0.000 0.481 184 H N 0.278 119.254 119.070 -0.157 0.000 2.492 184 H HA 0.567 5.123 4.556 -0.000 0.000 0.345 184 H C 0.369 175.618 175.328 -0.131 0.000 1.136 184 H CA 0.006 55.781 56.048 -0.454 0.000 1.202 184 H CB 1.548 30.600 29.762 -1.183 0.000 1.524 184 H HN 0.844 nan 8.280 nan 0.000 0.506 185 D N 2.182 122.564 120.400 -0.030 0.000 2.349 185 D HA 0.167 4.807 4.640 -0.000 0.000 0.214 185 D C 1.428 177.907 176.300 0.298 0.000 1.063 185 D CA 0.607 54.701 54.000 0.157 0.000 0.847 185 D CB 0.654 41.556 40.800 0.171 0.000 0.933 185 D HN 0.829 nan 8.370 nan 0.000 0.513 186 G N 0.141 109.198 108.800 0.429 0.000 2.391 186 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.204 186 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.204 186 G C 1.152 176.226 174.900 0.290 0.000 1.012 186 G CA 0.170 45.466 45.100 0.328 0.000 0.651 186 G HN 0.369 nan 8.290 nan 0.000 0.494 187 K N -0.100 120.397 120.400 0.161 0.000 2.267 187 K HA 0.352 4.672 4.320 -0.000 0.000 0.213 187 K C 0.885 177.410 176.600 -0.125 0.000 1.060 187 K CA 0.542 56.857 56.287 0.047 0.000 0.935 187 K CB 0.385 32.879 32.500 -0.010 0.000 1.096 187 K HN 0.225 nan 8.250 nan 0.000 0.468 188 K N -0.315 119.790 120.400 -0.493 0.000 2.378 188 K HA 0.282 4.602 4.320 -0.000 0.000 0.244 188 K C -1.373 174.614 176.600 -1.022 0.000 1.039 188 K CA -0.822 55.044 56.287 -0.701 0.000 0.863 188 K CB 1.469 33.486 32.500 -0.805 0.000 1.326 188 K HN -0.079 nan 8.250 nan 0.000 0.460 189 W N 2.125 123.139 121.300 -0.476 0.000 2.351 189 W HA 0.384 5.044 4.660 -0.000 0.000 0.311 189 W C 0.004 176.462 176.519 -0.101 0.000 1.168 189 W CA -0.362 56.872 57.345 -0.185 0.000 1.200 189 W CB 0.998 30.483 29.460 0.043 0.000 1.221 189 W HN 0.188 nan 8.180 nan 0.000 0.519 190 M N 4.661 124.431 119.600 0.284 0.000 2.294 190 M HA 0.498 4.978 4.480 -0.000 0.000 0.335 190 M C -0.428 175.928 176.300 0.092 0.000 1.079 190 M CA -0.198 55.248 55.300 0.244 0.000 0.982 190 M CB 1.272 33.992 32.600 0.201 0.000 1.651 190 M HN 0.492 nan 8.290 nan 0.000 0.437 191 T N 1.433 115.998 114.554 0.018 0.000 2.906 191 T HA 0.752 5.102 4.350 -0.000 0.000 0.295 191 T C -1.123 173.480 174.700 -0.163 0.000 1.075 191 T CA -0.767 61.252 62.100 -0.135 0.000 1.005 191 T CB 1.862 70.624 68.868 -0.177 0.000 1.136 191 T HN 0.452 nan 8.240 nan 0.000 0.498 192 V N 1.531 121.288 119.914 -0.263 0.000 2.419 192 V HA 0.706 4.826 4.120 -0.000 0.000 0.287 192 V C 0.567 176.549 176.094 -0.187 0.000 1.017 192 V CA -0.668 61.484 62.300 -0.247 0.000 0.844 192 V CB 1.270 32.804 31.823 -0.480 0.000 1.011 192 V HN 1.282 nan 8.190 nan 0.000 0.429 193 G N 3.563 112.293 108.800 -0.117 0.000 2.335 193 G HA2 0.598 4.558 3.960 -0.000 0.000 0.316 193 G HA3 0.598 4.558 3.960 -0.000 0.000 0.316 193 G C -0.733 174.031 174.900 -0.227 0.000 1.129 193 G CA -0.430 44.566 45.100 -0.174 0.000 0.899 193 G HN 0.522 nan 8.290 nan 0.000 0.448 194 V N 1.912 121.601 119.914 -0.375 0.000 2.394 194 V HA 0.765 4.885 4.120 -0.000 0.000 0.282 194 V C 0.540 175.976 176.094 -1.097 0.000 1.031 194 V CA -0.408 61.542 62.300 -0.583 0.000 0.881 194 V CB 0.993 32.462 31.823 -0.589 0.000 0.982 194 V HN 0.873 nan 8.190 nan 0.000 0.451 195 T N 2.375 116.421 114.554 -0.846 0.000 2.647 195 T HA 0.823 5.173 4.350 -0.000 0.000 0.295 195 T C -0.120 174.461 174.700 -0.197 0.000 1.126 195 T CA 0.713 62.327 62.100 -0.811 0.000 1.040 195 T CB 1.443 70.095 68.868 -0.360 0.000 1.472 195 T HN 1.993 nan 8.240 nan 0.000 0.500 196 G N 1.390 110.265 108.800 0.126 0.000 2.610 196 G HA2 0.049 4.009 3.960 -0.000 0.000 0.304 196 G HA3 0.049 4.009 3.960 -0.000 0.000 0.304 196 G C -2.971 172.121 174.900 0.319 0.000 1.309 196 G CA -0.336 44.871 45.100 0.178 0.000 0.906 196 G HN 0.770 nan 8.290 nan 0.000 0.521 197 P HA 0.329 nan 4.420 nan 0.000 0.274 197 P C 0.029 177.412 177.300 0.140 0.000 1.231 197 P CA 0.009 63.186 63.100 0.127 0.000 0.790 197 P CB 0.859 32.598 31.700 0.064 0.000 0.951 198 D N 0.688 121.113 120.400 0.042 0.000 2.133 198 D HA -0.155 4.485 4.640 -0.000 0.000 0.195 198 D C 1.855 178.164 176.300 0.015 0.000 0.997 198 D CA 2.141 56.141 54.000 -0.001 0.000 0.840 198 D CB -0.513 40.240 40.800 -0.079 0.000 0.947 198 D HN 0.460 nan 8.370 nan 0.000 0.452 199 S N -1.199 114.505 115.700 0.005 0.000 2.593 199 S HA 0.098 4.568 4.470 -0.000 0.000 0.217 199 S C 0.844 175.447 174.600 0.006 0.000 0.966 199 S CA 0.056 58.252 58.200 -0.007 0.000 0.914 199 S CB 0.174 63.366 63.200 -0.013 0.000 0.776 199 S HN 0.112 nan 8.310 nan 0.000 0.523 200 K N 0.926 121.347 120.400 0.035 0.000 3.360 200 K HA 0.431 4.751 4.320 -0.000 0.000 0.179 200 K C -0.202 176.437 176.600 0.065 0.000 1.034 200 K CA -0.021 56.289 56.287 0.039 0.000 0.938 200 K CB 0.971 33.490 32.500 0.032 0.000 0.696 200 K HN 0.315 nan 8.250 nan 0.000 0.437 201 A N 0.595 123.477 122.820 0.102 0.000 2.429 201 A HA 0.376 4.696 4.320 -0.000 0.000 0.242 201 A C -0.134 177.476 177.584 0.044 0.000 1.088 201 A CA -0.055 52.061 52.037 0.131 0.000 0.784 201 A CB 0.665 19.823 19.000 0.262 0.000 1.038 201 A HN 0.164 nan 8.150 nan 0.000 0.501 202 V N 0.032 119.935 119.914 -0.019 0.000 2.760 202 V HA 0.677 4.797 4.120 -0.000 0.000 0.309 202 V C -0.142 175.889 176.094 -0.104 0.000 1.077 202 V CA 0.065 62.343 62.300 -0.037 0.000 0.910 202 V CB 1.677 33.486 31.823 -0.024 0.000 1.008 202 V HN 1.598 nan 8.190 nan 0.000 0.424 203 A N 6.282 129.059 122.820 -0.071 0.000 2.256 203 A HA 0.764 5.084 4.320 -0.000 0.000 0.317 203 A C -0.707 176.838 177.584 -0.065 0.000 1.318 203 A CA -0.450 51.532 52.037 -0.091 0.000 0.894 203 A CB 1.126 20.102 19.000 -0.040 0.000 1.165 203 A HN 0.980 nan 8.150 nan 0.000 0.525 204 V N 4.127 124.001 119.914 -0.065 0.000 2.432 204 V HA 0.243 4.363 4.120 -0.000 0.000 0.275 204 V C -0.274 175.800 176.094 -0.033 0.000 1.043 204 V CA -0.154 62.110 62.300 -0.059 0.000 0.925 204 V CB 0.977 32.772 31.823 -0.048 0.000 0.985 204 V HN 0.709 nan 8.190 nan 0.000 0.466 205 I N 5.456 125.979 120.570 -0.078 0.000 2.331 205 I HA 0.366 4.536 4.170 -0.000 0.000 0.292 205 I C 0.354 176.428 176.117 -0.072 0.000 0.998 205 I CA 0.132 61.398 61.300 -0.057 0.000 1.267 205 I CB 0.535 38.506 38.000 -0.049 0.000 1.386 205 I HN 0.549 nan 8.210 nan 0.000 0.476 206 H N 5.640 124.696 119.070 -0.023 0.000 2.529 206 H HA 0.384 4.940 4.556 -0.000 0.000 0.348 206 H C -1.511 173.901 175.328 0.140 0.000 1.152 206 H CA -0.620 55.455 56.048 0.044 0.000 1.202 206 H CB 2.269 32.042 29.762 0.018 0.000 1.562 206 H HN 0.547 nan 8.280 nan 0.000 0.515 207 Y N -0.340 120.021 120.300 0.102 0.000 2.361 207 Y HA 0.301 4.851 4.550 -0.000 0.000 0.328 207 Y C 0.541 176.491 175.900 0.083 0.000 1.044 207 Y CA 0.047 58.188 58.100 0.069 0.000 1.085 207 Y CB 1.277 39.753 38.460 0.027 0.000 1.194 207 Y HN 0.994 nan 8.280 nan 0.000 0.438 208 G N 3.329 111.927 108.800 -0.337 0.000 2.221 208 G HA2 -0.040 3.920 3.960 -0.000 0.000 0.265 208 G HA3 -0.040 3.920 3.960 -0.000 0.000 0.265 208 G C 0.840 175.730 174.900 -0.017 0.000 1.041 208 G CA 0.541 45.505 45.100 -0.226 0.000 0.807 208 G HN 2.073 nan 8.290 nan 0.000 0.502 209 G N -3.079 105.758 108.800 0.062 0.000 2.176 209 G HA2 0.124 4.084 3.960 -0.000 0.000 0.252 209 G HA3 0.124 4.084 3.960 -0.000 0.000 0.252 209 G C 0.336 175.338 174.900 0.171 0.000 1.024 209 G CA 0.869 46.034 45.100 0.108 0.000 0.755 209 G HN 1.988 nan 8.290 nan 0.000 0.507 210 V N 0.743 120.780 119.914 0.206 0.000 2.969 210 V HA 0.664 4.784 4.120 -0.000 0.000 0.304 210 V C -2.238 173.888 176.094 0.052 0.000 1.192 210 V CA -1.520 60.877 62.300 0.162 0.000 0.962 210 V CB 2.875 34.748 31.823 0.082 0.000 1.045 210 V HN 0.108 nan 8.190 nan 0.000 0.428 211 P HA 0.185 nan 4.420 nan 0.000 0.268 211 P C 0.115 177.331 177.300 -0.140 0.000 1.204 211 P CA 0.380 63.240 63.100 -0.400 0.000 0.768 211 P CB 1.080 32.534 31.700 -0.410 0.000 0.842 212 T N -1.603 112.888 114.554 -0.104 0.000 3.010 212 T HA 0.221 4.571 4.350 -0.000 0.000 0.252 212 T C 0.226 174.902 174.700 -0.041 0.000 0.963 212 T CA 0.194 62.277 62.100 -0.030 0.000 0.952 212 T CB 0.305 69.193 68.868 0.032 0.000 1.182 212 T HN 0.334 nan 8.240 nan 0.000 0.495 213 D N -0.393 119.973 120.400 -0.057 0.000 2.643 213 D HA 0.652 5.292 4.640 -0.000 0.000 0.283 213 D C -1.638 174.634 176.300 -0.047 0.000 1.242 213 D CA -0.377 53.600 54.000 -0.038 0.000 0.863 213 D CB 2.780 43.571 40.800 -0.015 0.000 1.382 213 D HN 0.064 nan 8.370 nan 0.000 0.444 214 V N 0.392 120.288 119.914 -0.030 0.000 3.078 214 V HA 0.629 4.749 4.120 -0.000 0.000 0.311 214 V C -0.692 175.387 176.094 -0.024 0.000 1.138 214 V CA -0.709 61.572 62.300 -0.031 0.000 1.007 214 V CB 2.391 34.198 31.823 -0.026 0.000 1.045 214 V HN 0.414 nan 8.190 nan 0.000 0.432 215 V N 2.658 122.556 119.914 -0.028 0.000 2.569 215 V HA 0.511 4.631 4.120 -0.000 0.000 0.301 215 V C -0.622 175.494 176.094 0.037 0.000 1.044 215 V CA -0.831 61.455 62.300 -0.025 0.000 0.874 215 V CB 1.941 33.675 31.823 -0.149 0.000 1.002 215 V HN 0.847 nan 8.190 nan 0.000 0.424 216 N N 1.664 120.414 118.700 0.084 0.000 2.492 216 N HA 0.293 5.033 4.740 -0.000 0.000 0.289 216 N C 0.151 175.759 175.510 0.164 0.000 1.133 216 N CA -0.244 52.863 53.050 0.094 0.000 0.961 216 N CB 1.889 40.422 38.487 0.076 0.000 1.186 216 N HN 0.666 nan 8.380 nan 0.000 0.493 217 S N 1.105 116.868 115.700 0.104 0.000 2.673 217 S HA -0.080 4.390 4.470 -0.000 0.000 0.308 217 S C 0.959 175.618 174.600 0.098 0.000 1.246 217 S CA -0.059 58.168 58.200 0.044 0.000 1.077 217 S CB -0.146 63.040 63.200 -0.023 0.000 0.814 217 S HN 0.654 nan 8.310 nan 0.000 0.503 218 W N 4.400 125.730 121.300 0.050 0.000 3.197 218 W HA 0.550 5.210 4.660 -0.000 0.000 0.274 218 W C 0.944 177.475 176.519 0.019 0.000 1.297 218 W CA 0.110 57.477 57.345 0.037 0.000 1.662 218 W CB -0.243 29.246 29.460 0.049 0.000 1.106 218 W HN 0.666 nan 8.180 nan 0.000 0.663 219 A N 0.617 123.117 122.820 -0.533 0.000 2.585 219 A HA 0.553 4.873 4.320 -0.000 0.000 0.266 219 A C 1.702 179.138 177.584 -0.247 0.000 1.178 219 A CA 0.205 51.996 52.037 -0.411 0.000 0.966 219 A CB -0.644 17.959 19.000 -0.661 0.000 1.170 219 A HN 0.786 nan 8.150 nan 0.000 0.558 220 G N 0.336 109.023 108.800 -0.188 0.000 2.341 220 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.292 220 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.292 220 G C -0.198 174.640 174.900 -0.104 0.000 1.021 220 G CA 0.825 45.861 45.100 -0.105 0.000 0.905 220 G HN 0.741 nan 8.290 nan 0.000 0.508 221 D N -0.397 119.917 120.400 -0.142 0.000 2.411 221 D HA 0.314 4.954 4.640 -0.000 0.000 0.239 221 D C 0.865 177.110 176.300 -0.091 0.000 1.307 221 D CA -0.645 53.291 54.000 -0.107 0.000 0.930 221 D CB -0.571 40.159 40.800 -0.116 0.000 1.395 221 D HN 0.716 nan 8.370 nan 0.000 0.536 222 I N 2.119 122.669 120.570 -0.033 0.000 7.277 222 I HA -0.328 3.842 4.170 -0.000 0.000 0.126 222 I C -0.032 176.148 176.117 0.105 0.000 1.720 222 I CA 0.008 61.330 61.300 0.037 0.000 2.268 222 I CB -0.684 37.290 38.000 -0.043 0.000 3.404 222 I HN 0.369 nan 8.210 nan 0.000 0.234 223 L N 6.784 128.083 121.223 0.127 0.000 2.525 223 L HA 0.307 4.647 4.340 -0.000 0.000 0.278 223 L C 0.820 177.833 176.870 0.238 0.000 1.218 223 L CA 0.785 55.669 54.840 0.073 0.000 0.878 223 L CB 0.264 42.349 42.059 0.043 0.000 1.127 223 L HN 0.542 nan 8.230 nan 0.000 0.492 224 R N 2.279 122.899 120.500 0.200 0.000 2.766 224 R HA 0.762 5.102 4.340 -0.000 0.000 0.270 224 R C -0.983 175.451 176.300 0.224 0.000 1.035 224 R CA -0.774 55.475 56.100 0.249 0.000 0.911 224 R CB 1.379 31.848 30.300 0.282 0.000 1.243 224 R HN 0.551 nan 8.270 nan 0.000 0.460 225 T N -1.663 113.013 114.554 0.203 0.000 2.618 225 T HA 0.151 4.501 4.350 -0.000 0.000 0.286 225 T C 0.471 175.261 174.700 0.149 0.000 1.027 225 T CA -0.426 61.798 62.100 0.206 0.000 1.063 225 T CB 1.609 70.616 68.868 0.232 0.000 1.440 225 T HN 0.654 nan 8.240 nan 0.000 0.505 226 Q N 0.298 120.169 119.800 0.119 0.000 2.096 226 Q HA -0.148 4.192 4.340 -0.000 0.000 0.208 226 Q C -0.088 175.936 176.000 0.040 0.000 0.993 226 Q CA 1.935 57.776 55.803 0.063 0.000 0.862 226 Q CB -0.097 28.660 28.738 0.031 0.000 0.915 226 Q HN 0.658 nan 8.270 nan 0.000 0.416 227 E N -0.568 119.589 120.200 -0.071 0.000 2.868 227 E HA -0.156 4.194 4.350 -0.000 0.000 0.278 227 E C -0.559 175.887 176.600 -0.257 0.000 1.009 227 E CA 1.136 57.511 56.400 -0.043 0.000 0.856 227 E CB -2.183 27.693 29.700 0.294 0.000 1.428 227 E HN 0.490 nan 8.360 nan 0.000 0.423 228 S N -2.519 112.767 115.700 -0.689 0.000 2.636 228 S HA 0.508 4.978 4.470 -0.000 0.000 0.268 228 S C -0.197 174.025 174.600 -0.631 0.000 1.159 228 S CA -0.155 57.713 58.200 -0.553 0.000 0.815 228 S CB 2.161 65.525 63.200 0.274 0.000 1.130 228 S HN 0.269 nan 8.310 nan 0.000 0.471 229 S N 0.326 115.990 115.700 -0.060 0.000 2.558 229 S HA 0.267 4.737 4.470 -0.000 0.000 0.293 229 S C 0.899 175.563 174.600 0.108 0.000 1.292 229 S CA -0.035 58.237 58.200 0.121 0.000 1.063 229 S CB -1.498 61.945 63.200 0.405 0.000 0.831 229 S HN 1.135 nan 8.310 nan 0.000 0.499 230 c N 3.498 122.151 118.600 0.089 0.000 2.638 230 c HA 0.877 5.447 4.570 -0.000 0.000 0.348 230 c C 0.365 174.594 174.090 0.231 0.000 1.860 230 c CA -0.847 55.575 56.329 0.155 0.000 1.955 230 c CB -0.097 42.468 42.510 0.092 0.000 1.922 230 c HN 0.773 nan 8.230 nan 0.000 0.519 231 T N 0.154 114.875 114.554 0.278 0.000 2.937 231 T HA 0.470 4.820 4.350 -0.000 0.000 0.297 231 T C -0.851 174.044 174.700 0.326 0.000 0.991 231 T CA -0.132 62.134 62.100 0.276 0.000 0.990 231 T CB 0.662 69.662 68.868 0.220 0.000 0.991 231 T HN 0.873 nan 8.240 nan 0.000 0.440 232 c N 3.966 122.718 118.600 0.253 0.000 2.355 232 c HA 0.727 5.297 4.570 -0.000 0.000 0.332 232 c C 0.062 174.274 174.090 0.203 0.000 1.255 232 c CA -0.868 55.597 56.329 0.227 0.000 1.792 232 c CB -0.501 42.096 42.510 0.145 0.000 2.300 232 c HN 0.813 nan 8.230 nan 0.000 0.515 233 I N 2.915 123.620 120.570 0.224 0.000 2.497 233 I HA 0.231 4.401 4.170 -0.000 0.000 0.284 233 I C -0.018 176.157 176.117 0.096 0.000 1.060 233 I CA -0.011 61.382 61.300 0.155 0.000 1.071 233 I CB 1.342 39.421 38.000 0.131 0.000 1.216 233 I HN 0.820 nan 8.210 nan 0.000 0.442 234 Q N 4.180 124.011 119.800 0.052 0.000 2.475 234 Q HA -0.262 4.078 4.340 -0.000 0.000 0.280 234 Q C 1.040 176.908 176.000 -0.219 0.000 1.234 234 Q CA 0.871 56.676 55.803 0.003 0.000 0.873 234 Q CB -1.146 27.610 28.738 0.031 0.000 1.256 234 Q HN 1.257 nan 8.270 nan 0.000 0.475 235 G N -1.072 107.482 108.800 -0.410 0.000 2.279 235 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.223 235 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.223 235 G C -0.297 174.278 174.900 -0.541 0.000 1.015 235 G CA 0.027 44.482 45.100 -1.075 0.000 0.621 235 G HN 0.353 nan 8.290 nan 0.000 0.506 236 D N 0.874 121.111 120.400 -0.272 0.000 2.193 236 D HA 0.591 5.231 4.640 -0.000 0.000 0.244 236 D C 0.131 176.322 176.300 -0.181 0.000 1.064 236 D CA 0.036 53.879 54.000 -0.262 0.000 0.845 236 D CB 1.477 42.094 40.800 -0.306 0.000 1.148 236 D HN 0.297 nan 8.370 nan 0.000 0.464 237 c N 2.515 121.004 118.600 -0.184 0.000 2.411 237 c HA 0.550 5.120 4.570 -0.000 0.000 0.330 237 c C -0.554 173.586 174.090 0.083 0.000 1.224 237 c CA -0.832 55.540 56.329 0.071 0.000 1.770 237 c CB -0.420 42.166 42.510 0.126 0.000 2.297 237 c HN 0.464 nan 8.230 nan 0.000 0.507 238 Y N 0.734 121.220 120.300 0.310 0.000 2.524 238 Y HA 0.746 5.296 4.550 -0.000 0.000 0.344 238 Y C -0.167 176.022 175.900 0.482 0.000 1.012 238 Y CA -0.940 57.337 58.100 0.296 0.000 1.068 238 Y CB 0.952 39.464 38.460 0.086 0.000 1.249 238 Y HN 0.969 nan 8.280 nan 0.000 0.468 239 W N -0.412 121.003 121.300 0.192 0.000 3.146 239 W HA 0.793 5.453 4.660 -0.000 0.000 0.319 239 W C -2.637 173.960 176.519 0.131 0.000 1.258 239 W CA -1.373 56.049 57.345 0.128 0.000 1.189 239 W CB 0.392 29.905 29.460 0.089 0.000 1.412 239 W HN 0.354 nan 8.180 nan 0.000 0.567 240 V N 3.038 123.086 119.914 0.224 0.000 2.547 240 V HA 0.628 4.748 4.120 -0.000 0.000 0.299 240 V C 0.049 176.283 176.094 0.233 0.000 1.040 240 V CA -0.952 61.406 62.300 0.097 0.000 0.913 240 V CB 1.361 33.207 31.823 0.039 0.000 0.992 240 V HN 0.702 nan 8.190 nan 0.000 0.449 241 M N 2.500 122.251 119.600 0.252 0.000 2.457 241 M HA 0.520 5.000 4.480 -0.000 0.000 0.300 241 M C -0.866 175.710 176.300 0.461 0.000 1.141 241 M CA -0.308 55.230 55.300 0.396 0.000 0.901 241 M CB 2.802 35.736 32.600 0.555 0.000 1.687 241 M HN 0.600 nan 8.290 nan 0.000 0.449 242 T N 0.803 115.569 114.554 0.354 0.000 2.841 242 T HA 0.487 4.837 4.350 -0.000 0.000 0.283 242 T C -1.453 173.254 174.700 0.011 0.000 1.000 242 T CA -0.547 61.711 62.100 0.263 0.000 0.977 242 T CB 1.496 70.493 68.868 0.214 0.000 0.979 242 T HN 0.521 nan 8.240 nan 0.000 0.446 243 D N 0.992 121.238 120.400 -0.256 0.000 2.788 243 D HA 0.637 5.277 4.640 -0.000 0.000 0.247 243 D C -0.062 176.009 176.300 -0.381 0.000 1.236 243 D CA 0.285 53.961 54.000 -0.539 0.000 0.898 243 D CB 1.391 41.336 40.800 -1.426 0.000 1.401 243 D HN 0.950 nan 8.370 nan 0.000 0.549 244 G N 2.995 111.661 108.800 -0.222 0.000 2.359 244 G HA2 0.104 4.064 3.960 -0.000 0.000 0.303 244 G HA3 0.104 4.064 3.960 -0.000 0.000 0.303 244 G C -2.980 171.884 174.900 -0.059 0.000 1.293 244 G CA -0.880 44.127 45.100 -0.155 0.000 0.964 244 G HN 0.364 nan 8.290 nan 0.000 0.531 245 P HA 0.349 nan 4.420 nan 0.000 0.269 245 P C 0.704 178.047 177.300 0.070 0.000 1.211 245 P CA 0.913 63.989 63.100 -0.040 0.000 0.781 245 P CB 0.985 32.612 31.700 -0.121 0.000 0.877 246 A N 1.696 124.552 122.820 0.060 0.000 2.275 246 A HA 0.017 4.337 4.320 -0.000 0.000 0.212 246 A C 1.282 178.831 177.584 -0.059 0.000 1.201 246 A CA 0.351 52.489 52.037 0.167 0.000 0.843 246 A CB -0.483 18.612 19.000 0.157 0.000 0.873 246 A HN 0.516 nan 8.150 nan 0.000 0.492 247 N N 0.575 119.134 118.700 -0.235 0.000 2.019 247 N HA 0.093 4.833 4.740 -0.000 0.000 0.197 247 N C 0.617 175.507 175.510 -1.034 0.000 1.232 247 N CA -0.122 52.689 53.050 -0.398 0.000 1.059 247 N CB -0.697 37.657 38.487 -0.222 0.000 1.352 247 N HN 0.513 nan 8.380 nan 0.000 0.428 248 R N 1.248 121.120 120.500 -1.048 0.000 3.011 248 R HA -0.034 4.306 4.340 -0.000 0.000 0.283 248 R C 0.205 175.623 176.300 -1.470 0.000 0.990 248 R CA -0.020 55.103 56.100 -1.630 0.000 1.178 248 R CB -0.197 29.692 30.300 -0.686 0.000 1.136 248 R HN 0.276 nan 8.270 nan 0.000 0.500 249 Q N -0.241 118.739 119.800 -1.366 0.000 2.342 249 Q HA 0.027 4.367 4.340 -0.000 0.000 0.330 249 Q C -0.331 175.572 176.000 -0.161 0.000 1.117 249 Q CA 1.232 56.787 55.803 -0.414 0.000 1.010 249 Q CB 0.859 29.543 28.738 -0.090 0.000 1.204 249 Q HN 0.653 nan 8.270 nan 0.000 0.400 250 A N 3.263 126.109 122.820 0.043 0.000 2.443 250 A HA 0.618 4.938 4.320 -0.000 0.000 0.278 250 A C -0.921 176.311 177.584 -0.587 0.000 1.252 250 A CA -0.576 51.381 52.037 -0.133 0.000 0.816 250 A CB 1.432 20.485 19.000 0.089 0.000 1.369 250 A HN 0.687 nan 8.150 nan 0.000 0.446 251 Q N -0.449 119.012 119.800 -0.566 0.000 2.312 251 Q HA 0.586 4.926 4.340 -0.000 0.000 0.263 251 Q C -1.991 173.732 176.000 -0.462 0.000 0.995 251 Q CA -0.259 55.234 55.803 -0.515 0.000 0.853 251 Q CB 1.968 30.755 28.738 0.082 0.000 1.300 251 Q HN 0.641 nan 8.270 nan 0.000 0.448 252 Y N 0.155 120.615 120.300 0.266 0.000 2.446 252 Y HA 0.666 5.216 4.550 -0.000 0.000 0.345 252 Y C -0.174 175.724 175.900 -0.003 0.000 0.984 252 Y CA -1.075 57.127 58.100 0.170 0.000 1.058 252 Y CB 1.655 40.129 38.460 0.023 0.000 1.220 252 Y HN 0.333 nan 8.280 nan 0.000 0.455 253 R N 2.293 122.817 120.500 0.039 0.000 2.771 253 R HA 0.694 5.034 4.340 -0.000 0.000 0.274 253 R C -1.579 174.494 176.300 -0.378 0.000 0.987 253 R CA -0.976 54.904 56.100 -0.367 0.000 0.908 253 R CB 2.681 32.472 30.300 -0.848 0.000 1.213 253 R HN 0.676 nan 8.270 nan 0.000 0.468 254 I N 2.251 122.494 120.570 -0.546 0.000 2.378 254 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 254 I C -0.915 174.777 176.117 -0.709 0.000 0.992 254 I CA -0.655 60.369 61.300 -0.460 0.000 1.154 254 I CB 1.053 38.859 38.000 -0.323 0.000 1.315 254 I HN 0.404 nan 8.210 nan 0.000 0.448 255 Y N 4.757 124.625 120.300 -0.720 0.000 2.487 255 Y HA 0.521 5.071 4.550 -0.000 0.000 0.337 255 Y C -0.014 175.349 175.900 -0.894 0.000 1.076 255 Y CA -0.652 56.869 58.100 -0.966 0.000 1.115 255 Y CB 2.067 39.581 38.460 -1.576 0.000 1.235 255 Y HN 0.395 nan 8.280 nan 0.000 0.468 256 K N 1.967 122.096 120.400 -0.453 0.000 2.507 256 K HA 0.866 5.186 4.320 -0.000 0.000 0.251 256 K C -1.743 174.742 176.600 -0.192 0.000 0.943 256 K CA -0.479 55.567 56.287 -0.401 0.000 0.794 256 K CB 1.315 33.558 32.500 -0.429 0.000 1.188 256 K HN 0.780 nan 8.250 nan 0.000 0.428 257 A N 2.971 125.764 122.820 -0.045 0.000 2.485 257 A HA 0.597 4.917 4.320 -0.000 0.000 0.292 257 A C -1.528 175.979 177.584 -0.128 0.000 1.147 257 A CA -0.891 51.148 52.037 0.005 0.000 0.750 257 A CB 1.640 20.767 19.000 0.212 0.000 1.331 257 A HN 0.817 nan 8.150 nan 0.000 0.419 258 N N 0.209 118.809 118.700 -0.167 0.000 2.478 258 N HA 0.237 4.977 4.740 -0.000 0.000 0.291 258 N C -1.133 174.170 175.510 -0.345 0.000 1.090 258 N CA -0.147 52.758 53.050 -0.241 0.000 0.911 258 N CB 1.337 39.709 38.487 -0.192 0.000 1.546 258 N HN 0.719 nan 8.380 nan 0.000 0.500 259 Q N 2.022 121.436 119.800 -0.644 0.000 2.468 259 Q HA -0.203 4.137 4.340 -0.000 0.000 0.289 259 Q C 0.724 176.074 176.000 -1.083 0.000 1.299 259 Q CA 0.956 55.973 55.803 -1.310 0.000 0.838 259 Q CB -1.745 26.733 28.738 -0.434 0.000 1.195 259 Q HN 1.107 nan 8.270 nan 0.000 0.456 260 G N -0.273 108.043 108.800 -0.807 0.000 2.166 260 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.260 260 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.260 260 G C -0.091 174.737 174.900 -0.121 0.000 0.986 260 G CA 0.496 45.450 45.100 -0.244 0.000 0.683 260 G HN 0.200 nan 8.290 nan 0.000 0.527 261 R N -0.046 120.369 120.500 -0.142 0.000 2.393 261 R HA 0.471 4.811 4.340 -0.000 0.000 0.315 261 R C 0.613 176.896 176.300 -0.027 0.000 0.952 261 R CA -1.077 54.984 56.100 -0.065 0.000 0.842 261 R CB 0.797 31.054 30.300 -0.071 0.000 1.163 261 R HN 0.315 nan 8.270 nan 0.000 0.450 262 I N 5.369 125.950 120.570 0.018 0.000 2.664 262 I HA -0.062 4.108 4.170 -0.000 0.000 0.284 262 I C 1.771 177.881 176.117 -0.011 0.000 1.154 262 I CA 0.675 61.996 61.300 0.035 0.000 1.402 262 I CB 0.364 38.396 38.000 0.053 0.000 1.395 262 I HN 0.614 nan 8.210 nan 0.000 0.545 263 I N 2.809 123.353 120.570 -0.043 0.000 4.081 263 I HA 0.593 4.763 4.170 -0.000 0.000 0.333 263 I C 0.500 176.574 176.117 -0.071 0.000 1.413 263 I CA -0.205 61.060 61.300 -0.058 0.000 1.110 263 I CB 0.482 38.437 38.000 -0.075 0.000 1.082 263 I HN 0.566 nan 8.210 nan 0.000 0.402 264 G N 1.960 110.710 108.800 -0.083 0.000 2.473 264 G HA2 0.484 4.444 3.960 -0.000 0.000 0.298 264 G HA3 0.484 4.444 3.960 -0.000 0.000 0.298 264 G C -1.779 173.016 174.900 -0.174 0.000 1.575 264 G CA -0.521 44.512 45.100 -0.112 0.000 0.846 264 G HN 0.443 nan 8.290 nan 0.000 0.585 265 Q N -1.119 118.537 119.800 -0.239 0.000 2.626 265 Q HA 0.888 5.228 4.340 -0.000 0.000 0.300 265 Q C -1.352 174.400 176.000 -0.412 0.000 0.988 265 Q CA -1.081 54.436 55.803 -0.475 0.000 0.761 265 Q CB 2.433 30.793 28.738 -0.631 0.000 1.494 265 Q HN 0.517 nan 8.270 nan 0.000 0.439 266 T N 0.758 114.988 114.554 -0.540 0.000 3.159 266 T HA 0.254 4.604 4.350 -0.000 0.000 0.343 266 T C -1.833 172.627 174.700 -0.400 0.000 1.364 266 T CA -0.760 61.128 62.100 -0.354 0.000 1.102 266 T CB 1.431 70.181 68.868 -0.197 0.000 1.263 266 T HN 0.545 nan 8.240 nan 0.000 0.477 267 D N 2.294 122.535 120.400 -0.265 0.000 2.256 267 D HA 0.372 5.012 4.640 -0.000 0.000 0.250 267 D C -0.082 176.153 176.300 -0.108 0.000 1.093 267 D CA -0.125 53.747 54.000 -0.213 0.000 0.882 267 D CB 1.370 42.089 40.800 -0.135 0.000 1.185 267 D HN 0.394 nan 8.370 nan 0.000 0.437 268 I N 1.432 121.937 120.570 -0.108 0.000 2.312 268 I HA 0.033 4.203 4.170 -0.000 0.000 0.290 268 I C 0.660 176.902 176.117 0.209 0.000 1.008 268 I CA -0.403 60.838 61.300 -0.098 0.000 1.226 268 I CB 1.382 39.256 38.000 -0.209 0.000 1.371 268 I HN 0.091 nan 8.210 nan 0.000 0.468 269 S N 6.642 122.533 115.700 0.318 0.000 2.422 269 S HA 0.358 4.828 4.470 -0.000 0.000 0.283 269 S C -0.506 174.376 174.600 0.470 0.000 1.163 269 S CA -0.064 58.336 58.200 0.333 0.000 1.054 269 S CB -0.085 63.271 63.200 0.260 0.000 0.967 269 S HN 0.437 nan 8.310 nan 0.000 0.499 270 F N 5.770 125.885 119.950 0.274 0.000 2.599 270 F HA 0.387 4.914 4.527 0.000 0.000 0.367 270 F C -0.374 175.620 175.800 0.324 0.000 1.517 270 F CA -1.037 57.118 58.000 0.258 0.000 1.090 270 F CB 0.103 39.216 39.000 0.188 0.000 1.758 270 F HN 0.466 nan 8.300 nan 0.000 0.550 271 N N 1.330 120.167 118.700 0.228 0.000 2.447 271 N HA 0.325 5.065 4.740 -0.000 0.000 0.263 271 N C 1.292 176.832 175.510 0.050 0.000 1.226 271 N CA 1.640 54.800 53.050 0.182 0.000 0.906 271 N CB 1.070 39.644 38.487 0.145 0.000 1.060 271 N HN 0.792 nan 8.380 nan 0.000 0.468 272 G N 0.864 109.774 108.800 0.183 0.000 2.241 272 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.244 272 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.244 272 G C 0.440 175.176 174.900 -0.274 0.000 0.998 272 G CA 0.111 45.136 45.100 -0.124 0.000 0.621 272 G HN 0.869 nan 8.290 nan 0.000 0.519 273 G N -0.928 107.730 108.800 -0.236 0.000 2.434 273 G HA2 0.624 4.584 3.960 -0.000 0.000 0.330 273 G HA3 0.624 4.584 3.960 -0.000 0.000 0.330 273 G C -1.018 174.126 174.900 0.407 0.000 1.155 273 G CA -0.110 44.727 45.100 -0.438 0.000 0.917 273 G HN 0.538 nan 8.290 nan 0.000 0.493 274 H N 0.383 119.684 119.070 0.386 0.000 2.679 274 H HA 0.510 5.066 4.556 0.000 0.000 0.360 274 H C -1.124 174.234 175.328 0.049 0.000 1.105 274 H CA -0.560 55.705 56.048 0.363 0.000 1.196 274 H CB 2.027 32.096 29.762 0.512 0.000 1.636 274 H HN 0.252 nan 8.280 nan 0.000 0.531 275 I N 4.200 124.402 120.570 -0.614 0.000 2.466 275 I HA 0.273 4.443 4.170 -0.000 0.000 0.289 275 I C -0.732 175.220 176.117 -0.275 0.000 1.026 275 I CA -0.550 60.456 61.300 -0.490 0.000 1.078 275 I CB 1.996 39.563 38.000 -0.722 0.000 1.249 275 I HN 0.469 nan 8.210 nan 0.000 0.429 276 E N 4.481 124.593 120.200 -0.148 0.000 2.413 276 E HA 0.242 4.592 4.350 -0.000 0.000 0.277 276 E C -0.979 175.610 176.600 -0.019 0.000 0.958 276 E CA -0.821 55.552 56.400 -0.045 0.000 0.779 276 E CB 2.116 31.808 29.700 -0.014 0.000 1.278 276 E HN 0.558 nan 8.360 nan 0.000 0.456 277 E N 0.012 120.235 120.200 0.038 0.000 2.103 277 E HA -0.224 4.126 4.350 -0.000 0.000 0.186 277 E C -0.531 176.081 176.600 0.021 0.000 1.392 277 E CA 0.214 56.643 56.400 0.049 0.000 0.691 277 E CB -1.678 28.035 29.700 0.022 0.000 1.068 277 E HN 0.330 nan 8.360 nan 0.000 0.328 278 c N 1.438 120.054 118.600 0.026 0.000 2.642 278 c HA 0.127 4.697 4.570 -0.000 0.000 0.420 278 c C 1.151 175.277 174.090 0.061 0.000 1.349 278 c CA -0.172 56.166 56.329 0.016 0.000 1.821 278 c CB 0.287 42.799 42.510 0.004 0.000 2.637 278 c HN 0.406 nan 8.230 nan 0.000 0.605 279 S N 2.308 118.051 115.700 0.072 0.000 2.520 279 S HA 0.444 4.914 4.470 -0.000 0.000 0.324 279 S C -0.138 174.566 174.600 0.172 0.000 1.069 279 S CA -0.540 57.740 58.200 0.133 0.000 1.121 279 S CB 0.380 63.658 63.200 0.130 0.000 0.971 279 S HN 0.857 nan 8.310 nan 0.000 0.463 280 c N 2.473 121.195 118.600 0.203 0.000 2.656 280 c HA 0.983 5.553 4.570 -0.000 0.000 0.404 280 c C -0.785 173.538 174.090 0.389 0.000 1.423 280 c CA -0.884 55.555 56.329 0.182 0.000 1.784 280 c CB 0.418 42.981 42.510 0.088 0.000 2.093 280 c HN 0.936 nan 8.230 nan 0.000 0.492 281 Y N -2.595 117.795 120.300 0.150 0.000 2.643 281 Y HA 0.508 5.058 4.550 -0.000 0.000 0.347 281 Y C -3.385 172.608 175.900 0.155 0.000 1.208 281 Y CA -2.087 56.138 58.100 0.210 0.000 1.245 281 Y CB -0.271 38.385 38.460 0.326 0.000 1.369 281 Y HN 0.491 nan 8.280 nan 0.000 0.487 282 P HA 0.317 nan 4.420 nan 0.000 0.278 282 P C -1.148 176.240 177.300 0.147 0.000 1.238 282 P CA -0.020 63.131 63.100 0.085 0.000 0.794 282 P CB 1.641 33.414 31.700 0.122 0.000 0.955 283 N N 1.766 120.487 118.700 0.034 0.000 2.537 283 N HA 0.106 4.846 4.740 -0.000 0.000 0.281 283 N C -0.863 174.649 175.510 0.003 0.000 1.097 283 N CA -0.055 53.036 53.050 0.067 0.000 0.964 283 N CB 0.556 39.095 38.487 0.086 0.000 1.588 283 N HN 0.326 nan 8.380 nan 0.000 0.511 284 D N 3.018 123.427 120.400 0.015 0.000 2.701 284 D HA -0.168 4.472 4.640 -0.000 0.000 0.235 284 D C 0.889 177.183 176.300 -0.010 0.000 1.155 284 D CA 1.941 55.941 54.000 -0.000 0.000 0.649 284 D CB -1.144 39.649 40.800 -0.011 0.000 1.050 284 D HN 1.074 nan 8.370 nan 0.000 0.425 285 G N -0.859 107.936 108.800 -0.008 0.000 2.184 285 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.264 285 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.264 285 G C 0.368 175.229 174.900 -0.065 0.000 0.975 285 G CA 0.981 46.069 45.100 -0.020 0.000 0.642 285 G HN 0.521 nan 8.290 nan 0.000 0.536 286 K N -0.837 119.512 120.400 -0.085 0.000 2.350 286 K HA 0.702 5.022 4.320 -0.000 0.000 0.241 286 K C -0.524 175.965 176.600 -0.186 0.000 0.994 286 K CA -0.948 55.253 56.287 -0.143 0.000 0.839 286 K CB 2.761 35.203 32.500 -0.097 0.000 1.244 286 K HN 0.010 nan 8.250 nan 0.000 0.443 287 V N 2.241 122.003 119.914 -0.253 0.000 2.347 287 V HA 0.207 4.327 4.120 -0.000 0.000 0.280 287 V C -0.503 175.442 176.094 -0.249 0.000 1.021 287 V CA -0.583 61.561 62.300 -0.259 0.000 0.847 287 V CB 1.048 32.698 31.823 -0.289 0.000 0.990 287 V HN 0.669 nan 8.190 nan 0.000 0.444 288 E N 3.338 123.292 120.200 -0.409 0.000 2.204 288 E HA 0.638 4.988 4.350 -0.000 0.000 0.276 288 E C -1.219 175.161 176.600 -0.367 0.000 0.974 288 E CA -0.489 55.688 56.400 -0.371 0.000 0.815 288 E CB 1.882 31.294 29.700 -0.480 0.000 1.119 288 E HN 0.668 nan 8.360 nan 0.000 0.393 289 c N 2.019 120.556 118.600 -0.104 0.000 2.609 289 c HA 0.482 5.052 4.570 -0.000 0.000 0.313 289 c C -0.474 173.622 174.090 0.009 0.000 1.175 289 c CA -0.830 55.483 56.329 -0.027 0.000 1.434 289 c CB 1.163 43.640 42.510 -0.055 0.000 2.005 289 c HN 0.463 nan 8.230 nan 0.000 0.471 290 V N 2.349 122.293 119.914 0.049 0.000 2.378 290 V HA 0.477 4.597 4.120 -0.000 0.000 0.288 290 V C 0.204 176.270 176.094 -0.046 0.000 1.016 290 V CA -0.074 62.219 62.300 -0.012 0.000 0.840 290 V CB 0.863 32.703 31.823 0.028 0.000 0.994 290 V HN 1.166 nan 8.190 nan 0.000 0.431 291 c N 3.819 122.354 118.600 -0.109 0.000 2.621 291 c HA 0.739 5.309 4.570 -0.000 0.000 0.391 291 c C 0.324 174.359 174.090 -0.092 0.000 2.609 291 c CA -0.871 55.396 56.329 -0.104 0.000 1.817 291 c CB 1.147 43.565 42.510 -0.154 0.000 2.368 291 c HN 0.890 nan 8.230 nan 0.000 0.422 292 R N 1.100 121.552 120.500 -0.080 0.000 2.513 292 R HA 0.347 4.687 4.340 -0.000 0.000 0.301 292 R C -1.888 174.435 176.300 0.039 0.000 0.968 292 R CA -0.091 55.985 56.100 -0.040 0.000 0.872 292 R CB 1.088 31.341 30.300 -0.078 0.000 1.177 292 R HN 0.825 nan 8.270 nan 0.000 0.444 293 D N 3.448 123.927 120.400 0.132 0.000 2.396 293 D HA 0.201 4.841 4.640 -0.000 0.000 0.225 293 D C 0.307 176.796 176.300 0.315 0.000 1.121 293 D CA -0.137 54.043 54.000 0.301 0.000 0.853 293 D CB 1.554 42.576 40.800 0.370 0.000 1.043 293 D HN 0.845 nan 8.370 nan 0.000 0.500 294 G N 2.862 111.982 108.800 0.532 0.000 3.189 294 G HA2 -0.120 3.840 3.960 -0.000 0.000 0.225 294 G HA3 -0.120 3.840 3.960 -0.000 0.000 0.225 294 G C 0.748 175.786 174.900 0.229 0.000 1.159 294 G CA -0.279 45.012 45.100 0.318 0.000 0.763 294 G HN 0.488 nan 8.290 nan 0.000 0.549 295 W N 0.345 121.609 121.300 -0.059 0.000 2.726 295 W HA 0.280 4.940 4.660 -0.000 0.000 0.285 295 W C 1.378 177.880 176.519 -0.029 0.000 1.110 295 W CA 1.474 58.714 57.345 -0.175 0.000 1.579 295 W CB 0.196 29.480 29.460 -0.294 0.000 1.118 295 W HN 0.011 nan 8.180 nan 0.000 0.556 296 T N -0.547 114.023 114.554 0.028 0.000 3.412 296 T HA 0.305 4.655 4.350 -0.000 0.000 0.305 296 T C -0.110 174.544 174.700 -0.076 0.000 0.892 296 T CA 0.358 62.381 62.100 -0.128 0.000 0.936 296 T CB -0.754 67.846 68.868 -0.447 0.000 1.202 296 T HN 0.071 nan 8.240 nan 0.000 0.621 297 G N 0.497 109.311 108.800 0.024 0.000 2.372 297 G HA2 0.465 4.425 3.960 -0.000 0.000 0.323 297 G HA3 0.465 4.425 3.960 -0.000 0.000 0.323 297 G C 0.919 175.871 174.900 0.086 0.000 1.152 297 G CA 0.077 45.201 45.100 0.039 0.000 0.906 297 G HN 0.239 nan 8.290 nan 0.000 0.460 298 T N -0.696 113.900 114.554 0.069 0.000 3.065 298 T HA 0.040 4.390 4.350 -0.000 0.000 0.252 298 T C 0.812 175.479 174.700 -0.054 0.000 1.099 298 T CA -0.132 61.975 62.100 0.012 0.000 1.063 298 T CB -0.192 68.669 68.868 -0.011 0.000 0.948 298 T HN 0.517 nan 8.240 nan 0.000 0.506 299 N N 1.382 120.111 118.700 0.049 0.000 2.492 299 N HA 0.266 5.006 4.740 -0.000 0.000 0.289 299 N C -0.810 174.821 175.510 0.203 0.000 1.133 299 N CA -0.864 52.227 53.050 0.069 0.000 0.961 299 N CB 0.916 39.560 38.487 0.261 0.000 1.186 299 N HN 0.191 nan 8.380 nan 0.000 0.493 300 R N 0.641 121.209 120.500 0.114 0.000 2.308 300 R HA 0.348 4.688 4.340 -0.000 0.000 0.305 300 R C -2.044 174.249 176.300 -0.012 0.000 1.053 300 R CA -1.485 54.651 56.100 0.060 0.000 0.957 300 R CB 0.858 31.125 30.300 -0.054 0.000 1.022 300 R HN 0.547 nan 8.270 nan 0.000 0.461 301 P HA 0.079 nan 4.420 nan 0.000 0.272 301 P C -0.670 176.370 177.300 -0.434 0.000 1.223 301 P CA -0.130 62.580 63.100 -0.650 0.000 0.784 301 P CB 1.022 32.388 31.700 -0.556 0.000 0.923 302 V N 3.494 123.119 119.914 -0.482 0.000 2.760 302 V HA 0.504 4.624 4.120 -0.000 0.000 0.309 302 V C 0.045 175.936 176.094 -0.339 0.000 1.077 302 V CA -0.707 61.380 62.300 -0.355 0.000 0.910 302 V CB 1.937 33.515 31.823 -0.408 0.000 1.008 302 V HN 0.504 nan 8.190 nan 0.000 0.424 303 L N 3.055 124.135 121.223 -0.238 0.000 2.476 303 L HA 0.858 5.198 4.340 -0.000 0.000 0.269 303 L C -1.431 175.391 176.870 -0.079 0.000 0.965 303 L CA -0.665 54.064 54.840 -0.184 0.000 0.845 303 L CB 2.136 44.022 42.059 -0.288 0.000 1.259 303 L HN 0.324 nan 8.230 nan 0.000 0.403 304 V N 5.033 124.944 119.914 -0.004 0.000 2.364 304 V HA 0.423 4.543 4.120 -0.000 0.000 0.272 304 V C 0.385 176.480 176.094 0.003 0.000 1.036 304 V CA -0.048 62.260 62.300 0.013 0.000 0.880 304 V CB 1.328 33.196 31.823 0.076 0.000 0.991 304 V HN 0.611 nan 8.190 nan 0.000 0.460 305 I N 4.084 124.615 120.570 -0.066 0.000 2.359 305 I HA 0.375 4.545 4.170 -0.000 0.000 0.294 305 I C 0.663 176.699 176.117 -0.134 0.000 0.987 305 I CA 0.245 61.500 61.300 -0.076 0.000 1.225 305 I CB 1.663 39.577 38.000 -0.144 0.000 1.366 305 I HN 0.551 nan 8.210 nan 0.000 0.466 309 D N 1.563 122.008 120.400 0.074 0.000 2.358 309 D HA 0.161 4.801 4.640 -0.000 0.000 0.224 309 D C 0.911 177.242 176.300 0.050 0.000 1.123 309 D CA -0.550 53.482 54.000 0.054 0.000 0.833 309 D CB -0.039 40.773 40.800 0.020 0.000 0.946 309 D HN -0.025 nan 8.370 nan 0.000 0.505 310 L N 0.005 121.278 121.223 0.083 0.000 4.496 310 L HA -0.214 4.126 4.340 -0.000 0.000 0.419 310 L C 0.317 177.255 176.870 0.113 0.000 1.139 310 L CA 0.845 55.731 54.840 0.077 0.000 0.975 310 L CB -2.795 39.276 42.059 0.021 0.000 2.099 310 L HN 0.412 nan 8.230 nan 0.000 0.818 311 S N -0.506 115.234 115.700 0.067 0.000 2.632 311 S HA 0.791 5.261 4.470 -0.000 0.000 0.267 311 S C -0.314 174.332 174.600 0.077 0.000 1.276 311 S CA 0.307 58.513 58.200 0.010 0.000 0.998 311 S CB 2.349 65.519 63.200 -0.051 0.000 0.953 311 S HN 0.674 nan 8.310 nan 0.000 0.547 312 Y N -1.718 118.549 120.300 -0.056 0.000 2.750 312 Y HA 0.755 5.305 4.550 -0.000 0.000 0.335 312 Y C -0.969 174.898 175.900 -0.056 0.000 1.252 312 Y CA -1.428 56.631 58.100 -0.067 0.000 1.064 312 Y CB 0.848 39.253 38.460 -0.092 0.000 1.321 312 Y HN 0.880 nan 8.280 nan 0.000 0.451 313 R N 1.249 121.830 120.500 0.135 0.000 2.744 313 R HA 0.865 5.205 4.340 -0.000 0.000 0.279 313 R C -2.228 174.145 176.300 0.121 0.000 0.977 313 R CA -1.045 55.091 56.100 0.060 0.000 0.906 313 R CB 2.495 32.806 30.300 0.020 0.000 1.197 313 R HN 0.901 nan 8.270 nan 0.000 0.463 314 V N 2.502 122.449 119.914 0.054 0.000 3.048 314 V HA 0.909 5.029 4.120 -0.000 0.000 0.303 314 V C -0.797 175.248 176.094 -0.082 0.000 1.214 314 V CA 0.516 62.735 62.300 -0.134 0.000 0.984 314 V CB 1.897 33.529 31.823 -0.319 0.000 1.054 314 V HN 0.984 nan 8.190 nan 0.000 0.430 315 G N 3.685 112.360 108.800 -0.208 0.000 2.593 315 G HA2 0.366 4.326 3.960 -0.000 0.000 0.103 315 G HA3 0.366 4.326 3.960 -0.000 0.000 0.103 315 G C -1.980 172.774 174.900 -0.244 0.000 1.103 315 G CA -0.040 45.107 45.100 0.079 0.000 1.109 315 G HN 0.796 nan 8.290 nan 0.000 0.516 316 Y N -0.492 119.808 120.300 -0.000 0.000 2.576 316 Y HA 0.640 5.190 4.550 -0.000 0.000 0.346 316 Y C 0.325 176.124 175.900 -0.168 0.000 1.018 316 Y CA -0.820 57.252 58.100 -0.047 0.000 1.050 316 Y CB 2.068 40.541 38.460 0.021 0.000 1.280 316 Y HN 0.435 nan 8.280 nan 0.000 0.474 317 L N 2.356 123.548 121.223 -0.052 0.000 2.562 317 L HA -0.098 4.242 4.340 -0.000 0.000 0.271 317 L C 0.692 177.522 176.870 -0.066 0.000 1.167 317 L CA 0.027 54.753 54.840 -0.191 0.000 0.917 317 L CB 0.257 42.241 42.059 -0.125 0.000 1.187 317 L HN 1.005 nan 8.230 nan 0.000 0.482 318 c N 3.681 122.202 118.600 -0.132 0.000 2.385 318 c HA -0.205 4.365 4.570 -0.000 0.000 0.275 318 c C 1.805 175.910 174.090 0.025 0.000 1.207 318 c CA 0.414 56.720 56.329 -0.039 0.000 1.760 318 c CB -1.164 41.314 42.510 -0.053 0.000 2.051 318 c HN 0.949 nan 8.230 nan 0.000 0.467 319 A N 0.763 123.595 122.820 0.020 0.000 2.602 319 A HA 0.216 4.536 4.320 -0.000 0.000 0.256 319 A C 1.366 179.028 177.584 0.129 0.000 0.956 319 A CA 0.948 53.015 52.037 0.050 0.000 0.878 319 A CB -0.149 18.863 19.000 0.019 0.000 0.834 319 A HN 0.880 nan 8.150 nan 0.000 0.473 320 G N 1.819 110.695 108.800 0.126 0.000 3.186 320 G HA2 0.364 4.324 3.960 -0.000 0.000 0.214 320 G HA3 0.364 4.324 3.960 -0.000 0.000 0.214 320 G C 0.219 175.323 174.900 0.340 0.000 1.222 320 G CA 0.139 45.373 45.100 0.224 0.000 0.921 320 G HN 0.678 nan 8.290 nan 0.000 0.504 321 I N 1.195 121.847 120.570 0.138 0.000 2.498 321 I HA 0.290 4.460 4.170 -0.000 0.000 0.290 321 I C -2.289 173.537 176.117 -0.485 0.000 1.032 321 I CA -2.605 58.623 61.300 -0.120 0.000 1.073 321 I CB 3.345 41.289 38.000 -0.093 0.000 1.251 321 I HN -0.114 nan 8.210 nan 0.000 0.426 322 P HA 0.098 nan 4.420 nan 0.000 0.276 322 P C -0.028 177.008 177.300 -0.441 0.000 1.235 322 P CA -0.205 62.322 63.100 -0.954 0.000 0.772 322 P CB 1.260 32.295 31.700 -1.108 0.000 0.871 323 S N 0.278 115.791 115.700 -0.312 0.000 2.749 323 S HA 0.198 4.668 4.470 -0.000 0.000 0.246 323 S C 0.130 174.624 174.600 -0.177 0.000 1.023 323 S CA -0.405 57.654 58.200 -0.234 0.000 1.012 323 S CB -0.189 62.873 63.200 -0.230 0.000 0.942 323 S HN 0.315 nan 8.310 nan 0.000 0.531 324 D N 1.361 121.673 120.400 -0.146 0.000 2.487 324 D HA 0.649 5.289 4.640 -0.000 0.000 0.262 324 D C -0.897 175.373 176.300 -0.051 0.000 1.130 324 D CA -0.026 53.924 54.000 -0.084 0.000 1.038 324 D CB 2.107 42.878 40.800 -0.050 0.000 1.142 324 D HN 0.145 nan 8.370 nan 0.000 0.575 325 T N 1.880 116.431 114.554 -0.004 0.000 3.011 325 T HA 0.416 4.766 4.350 -0.000 0.000 0.303 325 T C -2.499 172.267 174.700 0.110 0.000 0.997 325 T CA -0.952 61.178 62.100 0.051 0.000 1.007 325 T CB 2.115 71.033 68.868 0.084 0.000 1.017 325 T HN 0.267 nan 8.240 nan 0.000 0.443 326 P HA 0.486 nan 4.420 nan 0.000 0.275 326 P C -0.619 176.709 177.300 0.047 0.000 1.270 326 P CA -0.461 62.698 63.100 0.099 0.000 0.791 326 P CB 0.965 32.735 31.700 0.117 0.000 1.089 327 R N -2.605 117.908 120.500 0.022 0.000 2.774 327 R HA 0.674 5.014 4.340 -0.000 0.000 0.279 327 R C -0.461 175.835 176.300 -0.006 0.000 1.022 327 R CA -1.048 55.044 56.100 -0.014 0.000 0.855 327 R CB -0.142 30.107 30.300 -0.085 0.000 1.279 327 R HN 0.482 nan 8.270 nan 0.000 0.485 328 G N -0.125 108.672 108.800 -0.004 0.000 2.532 328 G HA2 0.325 4.285 3.960 -0.000 0.000 0.291 328 G HA3 0.325 4.285 3.960 -0.000 0.000 0.291 328 G C -0.185 174.713 174.900 -0.003 0.000 1.349 328 G CA -0.594 44.518 45.100 0.020 0.000 1.038 328 G HN 0.699 nan 8.290 nan 0.000 0.518 329 E N -0.521 119.689 120.200 0.018 0.000 2.013 329 E HA 0.110 4.460 4.350 -0.000 0.000 0.194 329 E C 0.317 176.933 176.600 0.025 0.000 0.973 329 E CA 0.467 56.872 56.400 0.008 0.000 0.842 329 E CB -0.230 29.479 29.700 0.015 0.000 0.801 329 E HN 0.525 nan 8.360 nan 0.000 0.476 336 S N -1.393 114.267 115.700 -0.067 0.000 2.562 336 S HA 0.435 4.905 4.470 -0.000 0.000 0.274 336 S C 0.486 175.089 174.600 0.007 0.000 1.160 336 S CA -0.065 58.089 58.200 -0.078 0.000 0.933 336 S CB 0.817 63.918 63.200 -0.166 0.000 1.100 336 S HN 1.116 nan 8.310 nan 0.000 0.468 337 c N 3.134 121.742 118.600 0.013 0.000 2.594 337 c HA 0.175 4.745 4.570 -0.000 0.000 0.265 337 c C 2.272 176.438 174.090 0.126 0.000 1.351 337 c CA 0.391 56.746 56.329 0.043 0.000 1.744 337 c CB -1.461 41.046 42.510 -0.006 0.000 1.890 337 c HN 0.900 nan 8.230 nan 0.000 0.551 338 T N 0.148 114.758 114.554 0.095 0.000 3.065 338 T HA 0.057 4.407 4.350 -0.000 0.000 0.234 338 T C 0.993 175.810 174.700 0.195 0.000 1.017 338 T CA 0.966 63.143 62.100 0.129 0.000 1.292 338 T CB -0.006 68.879 68.868 0.028 0.000 1.005 338 T HN 0.347 nan 8.240 nan 0.000 0.423 339 S N 1.339 116.990 115.700 -0.083 0.000 2.747 339 S HA 0.518 4.988 4.470 -0.000 0.000 0.300 339 S C -2.561 171.491 174.600 -0.913 0.000 1.121 339 S CA -1.378 56.624 58.200 -0.330 0.000 0.995 339 S CB 1.457 64.500 63.200 -0.262 0.000 1.113 339 S HN 0.234 nan 8.310 nan 0.000 0.547 340 P HA 0.265 nan 4.420 nan 0.000 0.278 340 P C -1.245 175.777 177.300 -0.464 0.000 1.238 340 P CA -0.213 62.313 63.100 -0.957 0.000 0.794 340 P CB 0.520 31.890 31.700 -0.551 0.000 0.955 341 M N 0.966 120.409 119.600 -0.261 0.000 2.535 341 M HA 0.593 5.073 4.480 -0.000 0.000 0.314 341 M C 0.639 176.971 176.300 0.054 0.000 1.153 341 M CA -0.061 55.136 55.300 -0.172 0.000 0.924 341 M CB 1.423 33.782 32.600 -0.402 0.000 1.710 341 M HN 0.821 nan 8.290 nan 0.000 0.451 345 Q N 0.234 120.056 119.800 0.037 0.000 2.326 345 Q HA 0.134 4.474 4.340 -0.000 0.000 0.314 345 Q C 1.123 177.172 176.000 0.081 0.000 1.091 345 Q CA 1.077 56.919 55.803 0.064 0.000 0.974 345 Q CB 0.473 29.253 28.738 0.070 0.000 1.220 345 Q HN 0.393 nan 8.270 nan 0.000 0.398 346 G N 1.067 109.942 108.800 0.126 0.000 2.798 346 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.200 346 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.200 346 G C 0.623 175.663 174.900 0.233 0.000 1.092 346 G CA 0.028 45.229 45.100 0.167 0.000 0.800 346 G HN 0.508 nan 8.290 nan 0.000 0.566 347 Y N 1.589 121.943 120.300 0.090 0.000 2.990 347 Y HA 0.353 4.903 4.550 0.000 0.000 0.493 347 Y C 1.241 177.208 175.900 0.111 0.000 0.942 347 Y CA 1.126 59.285 58.100 0.100 0.000 2.073 347 Y CB -0.413 38.097 38.460 0.084 0.000 1.642 347 Y HN 0.531 nan 8.280 nan 0.000 0.689 348 G N -1.224 107.373 108.800 -0.338 0.000 2.368 348 G HA2 0.386 4.346 3.960 -0.000 0.000 0.302 348 G HA3 0.386 4.346 3.960 -0.000 0.000 0.302 348 G C -2.273 172.397 174.900 -0.383 0.000 1.329 348 G CA -0.335 44.610 45.100 -0.258 0.000 0.935 348 G HN 1.002 nan 8.290 nan 0.000 0.590 349 V N -0.401 119.386 119.914 -0.212 0.000 3.120 349 V HA 0.762 4.882 4.120 -0.000 0.000 0.303 349 V C -0.207 175.701 176.094 -0.310 0.000 1.238 349 V CA -0.733 61.436 62.300 -0.218 0.000 1.008 349 V CB 1.948 33.757 31.823 -0.023 0.000 1.064 349 V HN 1.131 nan 8.190 nan 0.000 0.434 350 K N 2.801 122.806 120.400 -0.658 0.000 2.412 350 K HA 0.589 4.909 4.320 -0.000 0.000 0.281 350 K C 0.020 176.473 176.600 -0.245 0.000 1.027 350 K CA 0.812 56.780 56.287 -0.532 0.000 0.989 350 K CB 0.742 32.729 32.500 -0.855 0.000 0.935 350 K HN 1.022 nan 8.250 nan 0.000 0.475 351 G N 2.503 111.230 108.800 -0.121 0.000 2.921 351 G HA2 0.686 4.646 3.960 -0.000 0.000 0.291 351 G HA3 0.686 4.646 3.960 -0.000 0.000 0.291 351 G C -1.524 173.405 174.900 0.048 0.000 1.370 351 G CA -0.898 44.191 45.100 -0.019 0.000 0.847 351 G HN 0.636 nan 8.290 nan 0.000 0.532 352 F N -2.416 117.453 119.950 -0.136 0.000 2.754 352 F HA 0.917 5.444 4.527 -0.000 0.000 0.320 352 F C -0.152 175.555 175.800 -0.155 0.000 1.156 352 F CA -1.053 56.844 58.000 -0.171 0.000 0.950 352 F CB 1.599 40.452 39.000 -0.245 0.000 1.388 352 F HN 1.144 nan 8.300 nan 0.000 0.485 353 G N 0.252 108.929 108.800 -0.205 0.000 2.702 353 G HA2 0.562 4.522 3.960 -0.000 0.000 0.296 353 G HA3 0.562 4.522 3.960 -0.000 0.000 0.296 353 G C -2.622 172.226 174.900 -0.087 0.000 1.463 353 G CA -0.830 44.179 45.100 -0.151 0.000 0.890 353 G HN 0.628 nan 8.290 nan 0.000 0.534 354 F N 0.973 121.093 119.950 0.283 0.000 2.493 354 F HA 0.569 5.096 4.527 0.000 0.000 0.329 354 F C 0.716 176.637 175.800 0.200 0.000 1.126 354 F CA -0.925 57.161 58.000 0.144 0.000 0.937 354 F CB 2.402 41.465 39.000 0.106 0.000 1.146 354 F HN 0.372 nan 8.300 nan 0.000 0.442 355 R N 3.011 123.617 120.500 0.176 0.000 2.389 355 R HA 0.210 4.550 4.340 -0.000 0.000 0.295 355 R C -0.849 175.435 176.300 -0.026 0.000 1.075 355 R CA -0.131 55.804 56.100 -0.275 0.000 1.005 355 R CB 0.614 30.267 30.300 -1.079 0.000 0.987 355 R HN 0.593 nan 8.270 nan 0.000 0.452 356 Q N 3.685 123.478 119.800 -0.012 0.000 2.798 356 Q HA 0.194 4.534 4.340 -0.000 0.000 0.250 356 Q C 0.572 176.551 176.000 -0.034 0.000 1.006 356 Q CA 0.218 56.039 55.803 0.031 0.000 0.759 356 Q CB 1.674 30.461 28.738 0.081 0.000 1.201 356 Q HN 1.085 nan 8.270 nan 0.000 0.486 357 G N 1.852 110.606 108.800 -0.077 0.000 3.879 357 G HA2 -0.398 3.562 3.960 -0.000 0.000 0.318 357 G HA3 -0.398 3.562 3.960 -0.000 0.000 0.318 357 G C 0.826 175.676 174.900 -0.083 0.000 1.344 357 G CA 1.091 46.150 45.100 -0.069 0.000 1.024 357 G HN 0.447 nan 8.290 nan 0.000 0.681 358 T N 1.347 115.893 114.554 -0.013 0.000 2.959 358 T HA 0.328 4.678 4.350 -0.000 0.000 0.254 358 T C 0.451 175.221 174.700 0.118 0.000 1.003 358 T CA 0.706 62.847 62.100 0.068 0.000 0.950 358 T CB 0.236 69.144 68.868 0.067 0.000 1.090 358 T HN 0.484 nan 8.240 nan 0.000 0.503 359 D N 1.621 122.048 120.400 0.046 0.000 2.433 359 D HA 0.487 5.127 4.640 -0.000 0.000 0.255 359 D C -0.083 176.269 176.300 0.087 0.000 1.226 359 D CA -0.214 53.800 54.000 0.025 0.000 1.015 359 D CB 1.009 41.763 40.800 -0.077 0.000 1.091 359 D HN 0.141 nan 8.370 nan 0.000 0.527 360 V N -3.098 116.834 119.914 0.031 0.000 2.969 360 V HA 0.489 4.609 4.120 -0.000 0.000 0.304 360 V C -1.681 174.425 176.094 0.020 0.000 1.192 360 V CA -1.165 61.224 62.300 0.149 0.000 0.962 360 V CB 1.332 33.335 31.823 0.299 0.000 1.045 360 V HN 0.484 nan 8.190 nan 0.000 0.428 361 W N 4.972 126.394 121.300 0.203 0.000 2.349 361 W HA 0.829 5.489 4.660 -0.000 0.000 0.309 361 W C 0.080 176.603 176.519 0.007 0.000 1.083 361 W CA -0.644 56.801 57.345 0.168 0.000 1.224 361 W CB 1.892 31.570 29.460 0.362 0.000 1.256 361 W HN 0.806 nan 8.180 nan 0.000 0.461 362 M N 3.222 122.871 119.600 0.081 0.000 2.326 362 M HA 0.825 5.305 4.480 -0.000 0.000 0.306 362 M C -0.039 176.004 176.300 -0.428 0.000 1.054 362 M CA -0.632 54.533 55.300 -0.224 0.000 0.922 362 M CB 1.622 34.125 32.600 -0.162 0.000 1.632 362 M HN 0.395 nan 8.290 nan 0.000 0.436 363 G N 2.596 110.871 108.800 -0.874 0.000 2.462 363 G HA2 0.916 4.876 3.960 -0.000 0.000 0.319 363 G HA3 0.916 4.876 3.960 -0.000 0.000 0.319 363 G C -1.065 173.426 174.900 -0.683 0.000 1.171 363 G CA -0.957 43.608 45.100 -0.891 0.000 0.920 363 G HN 1.102 nan 8.290 nan 0.000 0.499 364 R N -1.468 118.473 120.500 -0.931 0.000 2.824 364 R HA 0.365 4.705 4.340 -0.000 0.000 0.267 364 R C -0.558 175.433 176.300 -0.515 0.000 1.035 364 R CA -0.673 55.117 56.100 -0.516 0.000 0.887 364 R CB -0.092 30.005 30.300 -0.337 0.000 1.262 364 R HN 0.757 nan 8.270 nan 0.000 0.487 365 T N -0.258 114.222 114.554 -0.123 0.000 2.926 365 T HA 0.227 4.577 4.350 -0.000 0.000 0.307 365 T C 1.462 176.123 174.700 -0.065 0.000 1.059 365 T CA -0.531 61.585 62.100 0.027 0.000 1.122 365 T CB 0.559 69.501 68.868 0.124 0.000 0.972 365 T HN 0.546 nan 8.240 nan 0.000 0.545 366 I N 0.982 121.538 120.570 -0.024 0.000 2.286 366 I HA -0.050 4.120 4.170 -0.000 0.000 0.245 366 I C 1.971 178.072 176.117 -0.027 0.000 1.104 366 I CA 0.684 61.959 61.300 -0.043 0.000 1.397 366 I CB -0.240 37.748 38.000 -0.020 0.000 1.072 366 I HN 0.706 nan 8.210 nan 0.000 0.417 367 S N 0.735 116.435 115.700 0.000 0.000 2.549 367 S HA 0.117 4.587 4.470 -0.000 0.000 0.279 367 S C 1.119 175.729 174.600 0.016 0.000 1.321 367 S CA -0.383 57.822 58.200 0.009 0.000 1.054 367 S CB 0.608 63.824 63.200 0.027 0.000 0.899 367 S HN 0.171 nan 8.310 nan 0.000 0.497 368 R N 2.648 123.152 120.500 0.007 0.000 2.275 368 R HA 0.058 4.398 4.340 -0.000 0.000 0.199 368 R C 1.374 177.695 176.300 0.034 0.000 0.989 368 R CA 1.005 57.107 56.100 0.003 0.000 1.016 368 R CB -0.061 30.233 30.300 -0.010 0.000 0.918 368 R HN 0.574 nan 8.270 nan 0.000 0.473 369 T N -0.988 113.597 114.554 0.053 0.000 3.026 369 T HA 0.172 4.522 4.350 -0.000 0.000 0.245 369 T C 0.514 175.285 174.700 0.118 0.000 1.004 369 T CA 0.240 62.386 62.100 0.077 0.000 1.069 369 T CB 0.574 69.480 68.868 0.063 0.000 1.005 369 T HN -0.007 nan 8.240 nan 0.000 0.472 370 S N 0.758 116.538 115.700 0.134 0.000 2.664 370 S HA 0.459 4.929 4.470 -0.000 0.000 0.304 370 S C -0.074 174.665 174.600 0.232 0.000 1.099 370 S CA -0.814 57.511 58.200 0.209 0.000 1.003 370 S CB 1.599 64.960 63.200 0.268 0.000 1.092 370 S HN 0.167 nan 8.310 nan 0.000 0.525 371 R N 1.896 122.587 120.500 0.318 0.000 4.792 371 R HA 0.189 4.529 4.340 -0.000 0.000 0.205 371 R C -0.302 176.241 176.300 0.405 0.000 1.875 371 R CA -0.132 56.170 56.100 0.336 0.000 1.588 371 R CB -0.529 29.974 30.300 0.339 0.000 1.401 371 R HN 0.577 nan 8.270 nan 0.000 0.834 372 S N -0.862 114.994 115.700 0.260 0.000 2.513 372 S HA 0.780 5.250 4.470 -0.000 0.000 0.299 372 S C 0.305 174.955 174.600 0.084 0.000 1.087 372 S CA -0.404 57.858 58.200 0.104 0.000 1.012 372 S CB 2.390 65.492 63.200 -0.164 0.000 1.044 372 S HN 0.543 nan 8.310 nan 0.000 0.485 373 G N 0.621 109.467 108.800 0.076 0.000 2.880 373 G HA2 0.093 4.053 3.960 -0.000 0.000 0.617 373 G HA3 0.093 4.053 3.960 -0.000 0.000 0.617 373 G C -1.047 174.018 174.900 0.275 0.000 1.493 373 G CA -0.295 44.876 45.100 0.117 0.000 0.916 373 G HN 1.580 nan 8.290 nan 0.000 0.553 374 F N 1.107 121.117 119.950 0.100 0.000 2.651 374 F HA 0.556 5.083 4.527 -0.000 0.000 0.329 374 F C -0.181 175.695 175.800 0.125 0.000 1.186 374 F CA -0.238 57.834 58.000 0.121 0.000 1.046 374 F CB 1.421 40.533 39.000 0.187 0.000 1.296 374 F HN 0.931 nan 8.300 nan 0.000 0.497 375 E N 5.645 125.599 120.200 -0.409 0.000 2.359 375 E HA 0.706 5.056 4.350 -0.000 0.000 0.266 375 E C -1.650 174.710 176.600 -0.400 0.000 0.920 375 E CA -1.225 55.057 56.400 -0.197 0.000 0.788 375 E CB 3.450 33.086 29.700 -0.106 0.000 1.279 375 E HN 0.614 nan 8.360 nan 0.000 0.438 376 I N 1.773 122.287 120.570 -0.092 0.000 2.497 376 I HA 0.300 4.470 4.170 -0.000 0.000 0.284 376 I C -1.790 174.463 176.117 0.227 0.000 1.060 376 I CA -0.842 60.431 61.300 -0.045 0.000 1.071 376 I CB 0.737 38.713 38.000 -0.040 0.000 1.216 376 I HN 0.531 nan 8.210 nan 0.000 0.442 377 L N 6.464 127.765 121.223 0.131 0.000 2.331 377 L HA 0.632 4.972 4.340 -0.000 0.000 0.275 377 L C -0.149 176.726 176.870 0.008 0.000 1.022 377 L CA -0.840 54.066 54.840 0.109 0.000 0.812 377 L CB 1.525 43.572 42.059 -0.021 0.000 1.257 377 L HN 0.588 nan 8.230 nan 0.000 0.435 378 R N 2.824 123.142 120.500 -0.304 0.000 2.343 378 R HA 0.565 4.905 4.340 -0.000 0.000 0.320 378 R C -1.210 174.878 176.300 -0.354 0.000 0.956 378 R CA -0.576 55.099 56.100 -0.708 0.000 0.836 378 R CB 0.962 30.343 30.300 -1.531 0.000 1.151 378 R HN 0.509 nan 8.270 nan 0.000 0.450 379 I N 4.215 124.643 120.570 -0.237 0.000 2.354 379 I HA 0.258 4.428 4.170 -0.000 0.000 0.292 379 I C 0.221 176.276 176.117 -0.103 0.000 0.989 379 I CA -0.751 60.474 61.300 -0.124 0.000 1.188 379 I CB 1.358 39.323 38.000 -0.059 0.000 1.342 379 I HN 0.645 nan 8.210 nan 0.000 0.457 380 K N 6.184 126.535 120.400 -0.080 0.000 2.401 380 K HA 0.066 4.386 4.320 -0.000 0.000 0.278 380 K C 0.591 177.186 176.600 -0.008 0.000 1.018 380 K CA 0.089 56.344 56.287 -0.053 0.000 0.981 380 K CB 0.347 32.821 32.500 -0.044 0.000 0.933 380 K HN 0.547 nan 8.250 nan 0.000 0.477 381 N N 2.111 120.822 118.700 0.018 0.000 2.690 381 N HA -0.204 4.536 4.740 -0.000 0.000 0.249 381 N C 0.767 176.328 175.510 0.085 0.000 1.125 381 N CA 1.125 54.209 53.050 0.058 0.000 0.794 381 N CB -1.266 37.245 38.487 0.039 0.000 1.152 381 N HN 0.899 nan 8.380 nan 0.000 0.571 382 G N -0.867 107.980 108.800 0.078 0.000 2.559 382 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.216 382 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.216 382 G C 1.092 176.077 174.900 0.142 0.000 1.126 382 G CA 0.742 45.891 45.100 0.082 0.000 0.778 382 G HN 0.572 nan 8.290 nan 0.000 0.543 383 W N 1.719 123.028 121.300 0.015 0.000 2.640 383 W HA 0.001 4.661 4.660 0.000 0.000 0.268 383 W C 1.700 178.240 176.519 0.035 0.000 1.263 383 W CA 1.636 59.002 57.345 0.035 0.000 1.344 383 W CB 0.174 29.665 29.460 0.051 0.000 1.093 383 W HN 0.249 nan 8.180 nan 0.000 0.603 384 T N -2.306 112.384 114.554 0.226 0.000 3.003 384 T HA 0.277 4.627 4.350 -0.000 0.000 0.261 384 T C 0.337 175.075 174.700 0.063 0.000 1.003 384 T CA -0.069 62.113 62.100 0.137 0.000 0.917 384 T CB 0.614 69.593 68.868 0.185 0.000 1.084 384 T HN -0.029 nan 8.240 nan 0.000 0.522 385 Q N 0.430 120.263 119.800 0.055 0.000 2.423 385 Q HA 0.422 4.762 4.340 -0.000 0.000 0.278 385 Q C -0.388 175.624 176.000 0.021 0.000 1.097 385 Q CA -0.606 55.216 55.803 0.030 0.000 0.809 385 Q CB 2.127 30.884 28.738 0.031 0.000 1.391 385 Q HN 0.086 nan 8.270 nan 0.000 0.428 386 T N 0.357 114.916 114.554 0.009 0.000 3.722 386 T HA 0.029 4.380 4.350 -0.000 0.000 0.247 386 T C 0.291 175.002 174.700 0.019 0.000 1.004 386 T CA 0.097 62.203 62.100 0.009 0.000 0.947 386 T CB -0.581 68.276 68.868 -0.018 0.000 1.114 386 T HN 0.456 nan 8.240 nan 0.000 0.633 387 S N 1.272 116.986 115.700 0.023 0.000 2.585 387 S HA 0.265 4.735 4.470 -0.000 0.000 0.273 387 S C 0.789 175.402 174.600 0.023 0.000 1.339 387 S CA -0.466 57.745 58.200 0.019 0.000 1.028 387 S CB 0.347 63.556 63.200 0.015 0.000 0.906 387 S HN 0.771 nan 8.310 nan 0.000 0.528 388 K N 1.964 122.372 120.400 0.014 0.000 2.734 388 K HA 0.310 4.630 4.320 -0.000 0.000 0.200 388 K C -0.365 176.232 176.600 -0.004 0.000 1.120 388 K CA -0.364 55.931 56.287 0.012 0.000 1.067 388 K CB 0.171 32.689 32.500 0.029 0.000 0.771 388 K HN 0.575 nan 8.250 nan 0.000 0.481 389 E N 2.703 122.896 120.200 -0.012 0.000 1.861 389 E HA 0.038 4.388 4.350 -0.000 0.000 0.263 389 E C -0.728 175.848 176.600 -0.039 0.000 1.137 389 E CA -0.248 56.140 56.400 -0.020 0.000 0.944 389 E CB 0.433 30.122 29.700 -0.018 0.000 1.092 389 E HN 0.230 nan 8.360 nan 0.000 0.420 390 Q N 4.085 123.863 119.800 -0.037 0.000 2.263 390 Q HA 0.048 4.388 4.340 -0.000 0.000 0.270 390 Q C 0.891 176.859 176.000 -0.053 0.000 1.104 390 Q CA 0.114 55.886 55.803 -0.052 0.000 0.909 390 Q CB 0.806 29.524 28.738 -0.032 0.000 1.214 390 Q HN 0.732 nan 8.270 nan 0.000 0.400 391 I N 1.527 122.042 120.570 -0.092 0.000 2.703 391 I HA -0.055 4.115 4.170 -0.000 0.000 0.259 391 I C 0.800 176.887 176.117 -0.050 0.000 1.151 391 I CA 0.953 62.205 61.300 -0.080 0.000 1.470 391 I CB 0.201 38.126 38.000 -0.125 0.000 1.112 391 I HN 0.466 nan 8.210 nan 0.000 0.437 395 Q N 4.222 124.198 119.800 0.294 0.000 2.325 395 Q HA 0.411 4.751 4.340 -0.000 0.000 0.270 395 Q C -1.445 174.718 176.000 0.273 0.000 1.020 395 Q CA -0.852 55.134 55.803 0.304 0.000 0.785 395 Q CB 2.075 31.045 28.738 0.387 0.000 1.259 395 Q HN 0.415 nan 8.270 nan 0.000 0.452 396 V N 4.764 124.830 119.914 0.254 0.000 2.465 396 V HA 0.178 4.298 4.120 -0.000 0.000 0.279 396 V C 0.554 176.864 176.094 0.359 0.000 1.045 396 V CA -0.189 62.258 62.300 0.245 0.000 0.938 396 V CB 1.477 33.398 31.823 0.164 0.000 0.986 396 V HN 0.825 nan 8.190 nan 0.000 0.467 397 V N 4.696 124.877 119.914 0.444 0.000 3.570 397 V HA 0.204 4.324 4.120 -0.000 0.000 0.257 397 V C 0.137 176.528 176.094 0.495 0.000 1.272 397 V CA 0.459 63.127 62.300 0.614 0.000 1.079 397 V CB 1.312 33.571 31.823 0.727 0.000 0.829 397 V HN 0.601 nan 8.190 nan 0.000 0.454 398 V N 2.113 122.256 119.914 0.381 0.000 2.532 398 V HA 0.325 4.445 4.120 -0.000 0.000 0.294 398 V C -0.989 175.199 176.094 0.156 0.000 1.036 398 V CA -1.225 61.241 62.300 0.278 0.000 0.876 398 V CB 1.868 33.894 31.823 0.338 0.000 1.012 398 V HN 0.596 nan 8.190 nan 0.000 0.432 399 D N 2.560 122.988 120.400 0.046 0.000 2.378 399 D HA -0.039 4.601 4.640 -0.000 0.000 0.238 399 D C 0.899 177.160 176.300 -0.065 0.000 1.180 399 D CA 0.059 54.044 54.000 -0.025 0.000 0.895 399 D CB 0.516 41.261 40.800 -0.092 0.000 1.192 399 D HN 0.508 nan 8.370 nan 0.000 0.438 400 N N 0.087 118.741 118.700 -0.077 0.000 2.609 400 N HA -0.049 4.691 4.740 -0.000 0.000 0.190 400 N C 0.834 176.215 175.510 -0.216 0.000 1.157 400 N CA -0.020 52.962 53.050 -0.114 0.000 0.918 400 N CB -0.067 38.371 38.487 -0.082 0.000 0.978 400 N HN 0.437 nan 8.380 nan 0.000 0.448 401 L N -0.317 120.759 121.223 -0.246 0.000 2.628 401 L HA 0.200 4.540 4.340 -0.000 0.000 0.229 401 L C -0.224 176.374 176.870 -0.453 0.000 1.137 401 L CA 0.069 54.717 54.840 -0.321 0.000 0.909 401 L CB -0.089 41.816 42.059 -0.256 0.000 1.137 401 L HN 0.125 nan 8.230 nan 0.000 0.470 402 N N -0.931 117.513 118.700 -0.426 0.000 2.240 402 N HA 0.214 4.954 4.740 -0.000 0.000 0.302 402 N C -1.243 174.070 175.510 -0.328 0.000 1.106 402 N CA -0.494 52.307 53.050 -0.414 0.000 0.778 402 N CB 1.471 39.795 38.487 -0.271 0.000 1.431 402 N HN -0.070 nan 8.380 nan 0.000 0.479 403 W N 1.114 122.446 121.300 0.054 0.000 2.170 403 W HA 0.202 4.862 4.660 -0.000 0.000 0.336 403 W C 1.469 178.070 176.519 0.136 0.000 1.283 403 W CA -0.185 57.212 57.345 0.087 0.000 1.224 403 W CB 0.516 30.016 29.460 0.068 0.000 1.132 403 W HN 0.526 nan 8.180 nan 0.000 0.571 404 S N 1.313 117.271 115.700 0.429 0.000 4.341 404 S HA 0.970 5.440 4.470 -0.000 0.000 0.223 404 S C 0.287 175.093 174.600 0.343 0.000 1.085 404 S CA -0.111 58.297 58.200 0.346 0.000 1.732 404 S CB 1.216 64.634 63.200 0.365 0.000 0.999 404 S HN 1.107 nan 8.310 nan 0.000 0.742 405 G N -0.441 108.564 108.800 0.342 0.000 2.366 405 G HA2 0.264 4.224 3.960 -0.000 0.000 0.190 405 G HA3 0.264 4.224 3.960 -0.000 0.000 0.190 405 G C -1.533 173.629 174.900 0.436 0.000 1.299 405 G CA -0.650 44.679 45.100 0.381 0.000 1.056 405 G HN 0.593 nan 8.290 nan 0.000 0.468 406 Y N 1.497 121.944 120.300 0.245 0.000 2.546 406 Y HA 0.446 4.996 4.550 -0.000 0.000 0.351 406 Y C 1.334 177.240 175.900 0.009 0.000 1.266 406 Y CA 0.234 58.469 58.100 0.225 0.000 1.487 406 Y CB 0.774 39.492 38.460 0.431 0.000 1.365 406 Y HN 1.037 nan 8.280 nan 0.000 0.642 407 S N -0.601 114.930 115.700 -0.282 0.000 2.535 407 S HA 0.828 5.298 4.470 -0.000 0.000 0.272 407 S C -0.680 173.238 174.600 -1.137 0.000 1.149 407 S CA -0.446 57.215 58.200 -0.900 0.000 0.888 407 S CB 1.632 64.679 63.200 -0.254 0.000 1.110 407 S HN 1.040 nan 8.310 nan 0.000 0.463 408 G N 0.694 108.303 108.800 -1.984 0.000 2.694 408 G HA2 0.742 4.702 3.960 -0.000 0.000 0.290 408 G HA3 0.742 4.702 3.960 -0.000 0.000 0.290 408 G C -0.787 173.814 174.900 -0.498 0.000 1.386 408 G CA -0.450 44.137 45.100 -0.855 0.000 0.872 408 G HN 1.426 nan 8.290 nan 0.000 0.475 409 S N -1.041 114.677 115.700 0.029 0.000 2.651 409 S HA 0.910 5.380 4.470 -0.000 0.000 0.291 409 S C -0.640 174.322 174.600 0.602 0.000 1.141 409 S CA -0.613 57.708 58.200 0.203 0.000 1.027 409 S CB 1.488 64.664 63.200 -0.040 0.000 1.043 409 S HN 1.771 nan 8.310 nan 0.000 0.530 410 F N -2.367 117.861 119.950 0.463 0.000 2.807 410 F HA 0.785 5.312 4.527 -0.000 0.000 0.316 410 F C -0.601 175.443 175.800 0.407 0.000 1.162 410 F CA -0.801 57.460 58.000 0.435 0.000 0.910 410 F CB 1.097 40.353 39.000 0.426 0.000 1.314 410 F HN 0.665 nan 8.300 nan 0.000 0.454 411 T N 0.585 115.368 114.554 0.382 0.000 2.644 411 T HA 0.673 5.023 4.350 -0.000 0.000 0.253 411 T C 0.252 175.096 174.700 0.239 0.000 0.910 411 T CA 0.230 62.426 62.100 0.160 0.000 1.066 411 T CB 0.867 69.882 68.868 0.245 0.000 1.484 411 T HN 0.989 nan 8.240 nan 0.000 0.560 412 L N -0.704 120.530 121.223 0.018 0.000 2.590 412 L HA -0.279 4.061 4.340 -0.000 0.000 0.437 412 L C 2.027 178.896 176.870 -0.002 0.000 0.699 412 L CA 1.472 56.322 54.840 0.017 0.000 3.223 412 L CB -1.763 40.324 42.059 0.046 0.000 0.615 412 L HN 0.704 nan 8.230 nan 0.000 0.771 413 S N -0.005 115.691 115.700 -0.006 0.000 2.446 413 S HA 0.245 4.715 4.470 -0.000 0.000 0.225 413 S C 1.509 176.092 174.600 -0.028 0.000 1.016 413 S CA 1.555 59.737 58.200 -0.031 0.000 0.943 413 S CB 0.812 63.989 63.200 -0.038 0.000 0.786 413 S HN 1.438 nan 8.310 nan 0.000 0.508 414 G N 1.234 110.026 108.800 -0.014 0.000 2.162 414 G HA2 -0.230 3.730 3.960 -0.000 0.000 0.260 414 G HA3 -0.230 3.730 3.960 -0.000 0.000 0.260 414 G C 0.159 175.051 174.900 -0.014 0.000 0.976 414 G CA 0.481 45.574 45.100 -0.012 0.000 0.655 414 G HN 0.512 nan 8.290 nan 0.000 0.533 415 K N 0.429 120.818 120.400 -0.018 0.000 2.179 415 K HA 0.366 4.686 4.320 -0.000 0.000 0.238 415 K C 1.075 177.668 176.600 -0.011 0.000 1.033 415 K CA 0.163 56.438 56.287 -0.021 0.000 0.926 415 K CB 0.476 32.955 32.500 -0.034 0.000 1.151 415 K HN 0.348 nan 8.250 nan 0.000 0.492 416 D N -1.396 118.996 120.400 -0.013 0.000 2.398 416 D HA 0.017 4.657 4.640 -0.000 0.000 0.210 416 D C 0.512 176.810 176.300 -0.004 0.000 1.094 416 D CA -0.252 53.745 54.000 -0.005 0.000 0.839 416 D CB -0.264 40.532 40.800 -0.006 0.000 0.963 416 D HN 0.406 nan 8.370 nan 0.000 0.506 417 c N -0.670 117.922 118.600 -0.012 0.000 2.848 417 c HA 0.752 5.322 4.570 -0.000 0.000 0.317 417 c C -0.033 174.050 174.090 -0.012 0.000 1.260 417 c CA -1.256 55.067 56.329 -0.011 0.000 1.656 417 c CB 0.792 43.286 42.510 -0.026 0.000 2.174 417 c HN 0.096 nan 8.230 nan 0.000 0.479 418 L N 2.506 123.730 121.223 0.001 0.000 2.295 418 L HA 0.315 4.655 4.340 -0.000 0.000 0.288 418 L C 0.025 176.859 176.870 -0.059 0.000 1.079 418 L CA -0.227 54.617 54.840 0.007 0.000 0.830 418 L CB 0.807 42.906 42.059 0.068 0.000 1.200 418 L HN 0.637 nan 8.230 nan 0.000 0.438 419 V N 6.431 126.289 119.914 -0.093 0.000 2.458 419 V HA 0.043 4.163 4.120 -0.000 0.000 0.287 419 V C -1.622 174.301 176.094 -0.284 0.000 1.009 419 V CA -0.926 61.264 62.300 -0.184 0.000 1.091 419 V CB 0.094 31.820 31.823 -0.162 0.000 0.960 419 V HN 0.595 nan 8.190 nan 0.000 0.476 420 P HA 0.339 nan 4.420 nan 0.000 0.287 420 P C -0.843 176.066 177.300 -0.652 0.000 1.281 420 P CA -0.236 62.338 63.100 -0.878 0.000 0.781 420 P CB 1.059 31.851 31.700 -1.513 0.000 0.903 421 c N 4.146 122.381 118.600 -0.608 0.000 2.889 421 c HA 0.833 5.403 4.570 -0.000 0.000 0.307 421 c C -0.217 173.718 174.090 -0.258 0.000 1.251 421 c CA -0.412 55.608 56.329 -0.515 0.000 1.593 421 c CB 1.169 43.039 42.510 -1.066 0.000 2.104 421 c HN 0.702 nan 8.230 nan 0.000 0.476 422 F N -0.409 119.437 119.950 -0.174 0.000 2.643 422 F HA 0.904 5.431 4.527 0.000 0.000 0.314 422 F C -1.309 174.510 175.800 0.032 0.000 1.096 422 F CA -1.278 56.554 58.000 -0.281 0.000 0.953 422 F CB 0.982 39.238 39.000 -1.240 0.000 1.345 422 F HN 0.817 nan 8.300 nan 0.000 0.468 423 W N 1.068 122.463 121.300 0.159 0.000 2.761 423 W HA 0.814 5.473 4.660 -0.000 0.000 0.340 423 W C -2.341 174.235 176.519 0.096 0.000 1.072 423 W CA -1.611 55.777 57.345 0.071 0.000 1.215 423 W CB 1.096 30.608 29.460 0.088 0.000 1.420 423 W HN 0.498 nan 8.180 nan 0.000 0.519 424 V N 2.443 122.532 119.914 0.291 0.000 2.376 424 V HA 0.118 4.238 4.120 -0.000 0.000 0.287 424 V C 0.120 176.399 176.094 0.308 0.000 1.015 424 V CA -0.670 61.664 62.300 0.057 0.000 0.834 424 V CB 1.198 32.884 31.823 -0.229 0.000 1.001 424 V HN 0.641 nan 8.190 nan 0.000 0.428 425 E N 5.564 126.054 120.200 0.483 0.000 2.354 425 E HA 0.438 4.788 4.350 -0.000 0.000 0.269 425 E C -0.926 175.844 176.600 0.282 0.000 1.036 425 E CA -0.432 56.220 56.400 0.420 0.000 0.876 425 E CB 0.913 30.942 29.700 0.548 0.000 1.009 425 E HN 0.645 nan 8.360 nan 0.000 0.416 426 M N 5.411 125.151 119.600 0.232 0.000 2.085 426 M HA 0.368 4.848 4.480 -0.000 0.000 0.309 426 M C -0.677 175.749 176.300 0.209 0.000 0.947 426 M CA -0.490 54.955 55.300 0.242 0.000 0.918 426 M CB 1.431 34.175 32.600 0.241 0.000 1.504 426 M HN 0.408 nan 8.290 nan 0.000 0.420 427 I N 4.113 124.805 120.570 0.204 0.000 2.395 427 I HA 0.393 4.563 4.170 -0.000 0.000 0.289 427 I C 0.118 176.252 176.117 0.029 0.000 1.023 427 I CA -0.519 60.842 61.300 0.101 0.000 1.350 427 I CB 0.475 38.506 38.000 0.052 0.000 1.409 427 I HN 0.554 nan 8.210 nan 0.000 0.507 428 R N 4.162 124.652 120.500 -0.018 0.000 2.750 428 R HA 0.774 5.114 4.340 -0.000 0.000 0.281 428 R C 0.090 176.148 176.300 -0.404 0.000 0.972 428 R CA -0.526 55.497 56.100 -0.128 0.000 0.912 428 R CB 1.571 31.908 30.300 0.061 0.000 1.187 428 R HN 0.907 nan 8.270 nan 0.000 0.464 429 G N 1.880 110.304 108.800 -0.627 0.000 2.466 429 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.218 429 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.218 429 G C -1.047 173.497 174.900 -0.594 0.000 1.237 429 G CA -0.741 43.814 45.100 -0.908 0.000 0.954 429 G HN 0.453 nan 8.290 nan 0.000 0.580 430 K N 1.926 122.019 120.400 -0.512 0.000 2.469 430 K HA 0.241 4.561 4.320 -0.000 0.000 0.274 430 K C -1.195 175.229 176.600 -0.293 0.000 0.983 430 K CA -0.274 55.812 56.287 -0.335 0.000 0.974 430 K CB 1.151 33.508 32.500 -0.237 0.000 0.913 430 K HN 0.345 nan 8.250 nan 0.000 0.493 431 P HA 0.006 nan 4.420 nan 0.000 0.238 431 P C 0.235 177.372 177.300 -0.272 0.000 1.183 431 P CA 0.809 63.773 63.100 -0.227 0.000 0.813 431 P CB 0.439 32.043 31.700 -0.159 0.000 0.944 432 E N 0.179 120.129 120.200 -0.417 0.000 2.409 432 E HA -0.029 4.321 4.350 -0.000 0.000 0.198 432 E C 0.573 176.967 176.600 -0.344 0.000 1.024 432 E CA 0.798 56.915 56.400 -0.472 0.000 0.861 432 E CB -0.000 29.040 29.700 -1.100 0.000 0.788 432 E HN 0.502 nan 8.360 nan 0.000 0.521 436 T N -0.908 113.458 114.554 -0.313 0.000 2.841 436 T HA 0.443 4.793 4.350 -0.000 0.000 0.296 436 T C 0.903 175.413 174.700 -0.316 0.000 1.166 436 T CA -0.973 60.891 62.100 -0.393 0.000 1.007 436 T CB 0.939 69.188 68.868 -1.031 0.000 1.253 436 T HN 0.366 nan 8.240 nan 0.000 0.511 437 I N -1.873 118.614 120.570 -0.138 0.000 3.883 437 I HA 0.431 4.601 4.170 -0.000 0.000 0.326 437 I C 0.147 176.296 176.117 0.053 0.000 1.283 437 I CA -0.803 60.490 61.300 -0.012 0.000 1.161 437 I CB -0.106 37.950 38.000 0.092 0.000 1.012 437 I HN 0.615 nan 8.210 nan 0.000 0.421 438 W N 0.823 122.088 121.300 -0.059 0.000 2.967 438 W HA 0.738 5.398 4.660 -0.000 0.000 0.342 438 W C -1.392 175.072 176.519 -0.092 0.000 1.162 438 W CA -1.099 56.209 57.345 -0.063 0.000 1.085 438 W CB 0.704 30.125 29.460 -0.065 0.000 1.460 438 W HN -0.292 nan 8.180 nan 0.000 0.584 439 T N 1.565 116.273 114.554 0.257 0.000 3.071 439 T HA 0.430 4.780 4.350 -0.000 0.000 0.311 439 T C -1.112 173.753 174.700 0.275 0.000 1.042 439 T CA -0.253 61.898 62.100 0.085 0.000 1.028 439 T CB 1.951 70.794 68.868 -0.042 0.000 1.068 439 T HN 0.584 nan 8.240 nan 0.000 0.451 440 S N 1.618 117.501 115.700 0.304 0.000 2.752 440 S HA 0.932 5.402 4.470 -0.000 0.000 0.284 440 S C -1.392 173.292 174.600 0.139 0.000 1.189 440 S CA -0.402 57.921 58.200 0.206 0.000 0.835 440 S CB 1.492 64.803 63.200 0.186 0.000 1.192 440 S HN 1.053 nan 8.310 nan 0.000 0.506 441 S N 0.283 116.032 115.700 0.081 0.000 2.607 441 S HA 0.813 5.283 4.470 -0.000 0.000 0.273 441 S C -0.570 174.061 174.600 0.051 0.000 1.148 441 S CA -0.467 57.783 58.200 0.083 0.000 0.833 441 S CB 1.329 64.578 63.200 0.081 0.000 1.130 441 S HN 0.842 nan 8.310 nan 0.000 0.470 442 S N 0.297 116.047 115.700 0.084 0.000 2.801 442 S HA 0.941 5.411 4.470 -0.000 0.000 0.312 442 S C -0.558 174.089 174.600 0.079 0.000 1.112 442 S CA 0.116 58.351 58.200 0.058 0.000 0.943 442 S CB 1.199 64.454 63.200 0.091 0.000 1.269 442 S HN 1.945 nan 8.310 nan 0.000 0.558 443 S N 0.175 115.913 115.700 0.064 0.000 2.596 443 S HA 0.723 5.193 4.470 -0.000 0.000 0.270 443 S C -1.277 173.370 174.600 0.079 0.000 1.155 443 S CA -0.805 57.452 58.200 0.095 0.000 0.827 443 S CB 0.956 64.184 63.200 0.047 0.000 1.130 443 S HN 1.306 nan 8.310 nan 0.000 0.467 444 I N -0.689 119.942 120.570 0.102 0.000 2.610 444 I HA 0.802 4.972 4.170 -0.000 0.000 0.289 444 I C -1.699 174.425 176.117 0.012 0.000 1.163 444 I CA -1.103 60.227 61.300 0.051 0.000 1.044 444 I CB 1.817 39.888 38.000 0.119 0.000 1.251 444 I HN 0.481 nan 8.210 nan 0.000 0.424 445 V N 6.492 126.368 119.914 -0.063 0.000 2.547 445 V HA 0.611 4.731 4.120 -0.000 0.000 0.299 445 V C 0.234 176.250 176.094 -0.130 0.000 1.040 445 V CA -0.457 61.800 62.300 -0.071 0.000 0.913 445 V CB 1.781 33.547 31.823 -0.097 0.000 0.992 445 V HN 0.692 nan 8.190 nan 0.000 0.449 446 M N 2.935 122.312 119.600 -0.373 0.000 2.644 446 M HA 0.607 5.087 4.480 -0.000 0.000 0.304 446 M C -0.905 175.293 176.300 -0.169 0.000 1.215 446 M CA -0.242 54.831 55.300 -0.378 0.000 0.871 446 M CB 1.759 33.872 32.600 -0.812 0.000 1.740 446 M HN 0.640 nan 8.290 nan 0.000 0.464 447 c N -0.000 118.610 118.600 0.016 0.000 2.994 447 c HA 0.673 5.243 4.570 -0.000 0.000 0.305 447 c C 1.612 175.610 174.090 -0.153 0.000 1.251 447 c CA -0.110 56.203 56.329 -0.026 0.000 1.478 447 c CB 1.525 43.976 42.510 -0.098 0.000 1.922 447 c HN 1.110 nan 8.230 nan 0.000 0.472 448 G N 1.149 109.732 108.800 -0.360 0.000 4.050 448 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.235 448 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.235 448 G C 0.336 174.873 174.900 -0.606 0.000 0.872 448 G CA 1.698 46.399 45.100 -0.666 0.000 0.715 448 G HN 1.722 nan 8.290 nan 0.000 1.463 449 V N -0.618 119.089 119.914 -0.345 0.000 3.368 449 V HA -0.139 3.981 4.120 -0.000 0.000 0.484 449 V C 0.018 175.996 176.094 -0.194 0.000 0.682 449 V CA 0.620 62.804 62.300 -0.193 0.000 2.029 449 V CB -0.161 31.583 31.823 -0.132 0.000 2.476 449 V HN 0.818 nan 8.190 nan 0.000 0.502 450 D N 3.809 124.117 120.400 -0.153 0.000 2.323 450 D HA 0.188 4.828 4.640 -0.000 0.000 0.239 450 D C -0.176 175.793 176.300 -0.552 0.000 1.129 450 D CA 0.847 54.635 54.000 -0.354 0.000 0.865 450 D CB 0.064 40.589 40.800 -0.459 0.000 0.913 450 D HN 0.583 nan 8.370 nan 0.000 0.517 451 Y N 0.178 120.441 120.300 -0.063 0.000 2.576 451 Y HA 0.272 4.822 4.550 -0.000 0.000 0.346 451 Y C 0.629 176.535 175.900 0.010 0.000 1.018 451 Y CA -1.220 56.870 58.100 -0.017 0.000 1.050 451 Y CB 1.192 39.642 38.460 -0.017 0.000 1.280 451 Y HN -0.315 nan 8.280 nan 0.000 0.474 452 E N 0.998 121.326 120.200 0.213 0.000 2.344 452 E HA 0.372 4.722 4.350 -0.000 0.000 0.270 452 E C -1.321 175.389 176.600 0.183 0.000 1.021 452 E CA -0.201 56.312 56.400 0.188 0.000 0.887 452 E CB 0.929 30.731 29.700 0.169 0.000 0.997 452 E HN 0.324 nan 8.360 nan 0.000 0.429 453 V N 3.406 123.437 119.914 0.196 0.000 2.417 453 V HA 0.356 4.476 4.120 -0.000 0.000 0.291 453 V C 0.216 176.448 176.094 0.230 0.000 1.024 453 V CA -0.733 61.687 62.300 0.201 0.000 0.861 453 V CB 1.446 33.402 31.823 0.223 0.000 0.985 453 V HN 0.857 nan 8.190 nan 0.000 0.436 454 A N 3.863 126.796 122.820 0.188 0.000 2.507 454 A HA 0.229 4.549 4.320 -0.000 0.000 0.235 454 A C 0.155 177.880 177.584 0.235 0.000 1.070 454 A CA -0.137 52.002 52.037 0.169 0.000 0.768 454 A CB -0.058 18.992 19.000 0.084 0.000 1.011 454 A HN 0.823 nan 8.150 nan 0.000 0.502 455 D N -0.661 119.864 120.400 0.207 0.000 2.362 455 D HA 0.494 5.134 4.640 -0.000 0.000 0.242 455 D C -0.291 176.165 176.300 0.260 0.000 1.132 455 D CA 0.802 54.943 54.000 0.235 0.000 0.907 455 D CB 0.611 41.520 40.800 0.182 0.000 1.195 455 D HN 0.563 nan 8.370 nan 0.000 0.429 456 W N -0.229 121.008 121.300 -0.106 0.000 2.791 456 W HA 0.311 4.971 4.660 0.000 0.000 0.419 456 W C -1.364 174.942 176.519 -0.355 0.000 1.082 456 W CA -0.567 56.562 57.345 -0.362 0.000 1.154 456 W CB 0.502 29.497 29.460 -0.774 0.000 1.472 456 W HN 0.102 nan 8.180 nan 0.000 0.584 457 S N 1.609 116.867 115.700 -0.736 0.000 2.733 457 S HA 0.467 4.937 4.470 -0.000 0.000 0.294 457 S C -1.338 172.906 174.600 -0.594 0.000 1.149 457 S CA -0.441 57.518 58.200 -0.403 0.000 1.034 457 S CB 0.307 63.406 63.200 -0.168 0.000 1.015 457 S HN 0.373 nan 8.310 nan 0.000 0.486 458 W N 7.374 128.683 121.300 0.015 0.000 1.899 458 W HA 0.229 4.889 4.660 -0.000 0.000 0.325 458 W C 0.829 177.327 176.519 -0.034 0.000 0.737 458 W CA -0.584 56.732 57.345 -0.048 0.000 2.332 458 W CB -0.332 29.195 29.460 0.113 0.000 2.200 458 W HN 0.767 nan 8.180 nan 0.000 0.530 459 H N -1.482 117.633 119.070 0.075 0.000 2.671 459 H HA 0.053 4.609 4.556 0.000 0.000 0.372 459 H C 0.885 176.281 175.328 0.114 0.000 1.227 459 H CA 0.142 56.246 56.048 0.094 0.000 1.426 459 H CB 1.003 30.778 29.762 0.022 0.000 1.480 459 H HN 0.053 nan 8.280 nan 0.000 0.611 460 D N 1.063 121.623 120.400 0.267 0.000 2.380 460 D HA -0.184 4.456 4.640 -0.000 0.000 0.198 460 D C 1.717 178.116 176.300 0.165 0.000 1.027 460 D CA 4.051 58.174 54.000 0.205 0.000 0.880 460 D CB -0.660 40.283 40.800 0.238 0.000 1.064 460 D HN 0.975 nan 8.370 nan 0.000 0.465 461 G N -1.335 107.608 108.800 0.237 0.000 2.218 461 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.216 461 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.216 461 G C 0.428 175.446 174.900 0.198 0.000 0.994 461 G CA 0.610 45.825 45.100 0.192 0.000 0.637 461 G HN 0.846 nan 8.290 nan 0.000 0.505 462 A N 0.214 123.175 122.820 0.235 0.000 2.483 462 A HA 0.603 4.923 4.320 -0.000 0.000 0.238 462 A C 0.463 178.236 177.584 0.315 0.000 1.070 462 A CA 0.447 52.672 52.037 0.313 0.000 0.770 462 A CB 0.156 19.388 19.000 0.387 0.000 1.008 462 A HN 0.823 nan 8.150 nan 0.000 0.497 463 I N 2.793 123.583 120.570 0.366 0.000 2.306 463 I HA 0.200 4.370 4.170 -0.000 0.000 0.288 463 I C -0.303 176.062 176.117 0.414 0.000 1.036 463 I CA 0.110 61.587 61.300 0.294 0.000 1.221 463 I CB 0.471 38.583 38.000 0.187 0.000 1.385 463 I HN 0.477 nan 8.210 nan 0.000 0.472 464 L N 7.691 129.095 121.223 0.302 0.000 2.360 464 L HA 0.578 4.918 4.340 -0.000 0.000 0.271 464 L C -1.668 175.320 176.870 0.197 0.000 1.057 464 L CA -1.594 53.413 54.840 0.277 0.000 0.803 464 L CB 0.908 43.028 42.059 0.102 0.000 1.207 464 L HN 0.434 nan 8.230 nan 0.000 0.445 465 P HA 0.371 nan 4.420 nan 0.000 0.279 465 P C -1.019 176.597 177.300 0.526 0.000 1.276 465 P CA -0.457 62.810 63.100 0.278 0.000 0.801 465 P CB 0.903 32.703 31.700 0.165 0.000 1.127 466 F N -0.198 119.928 119.950 0.294 0.000 2.375 466 F HA 0.132 4.659 4.527 -0.000 0.000 0.317 466 F C 1.687 177.567 175.800 0.134 0.000 1.124 466 F CA -0.860 57.256 58.000 0.193 0.000 1.050 466 F CB -0.337 38.755 39.000 0.154 0.000 1.314 466 F HN 0.228 nan 8.300 nan 0.000 0.511 467 D N 0.615 121.140 120.400 0.209 0.000 2.397 467 D HA -0.094 4.546 4.640 -0.000 0.000 0.219 467 D C 0.753 177.143 176.300 0.151 0.000 0.975 467 D CA 1.217 55.288 54.000 0.118 0.000 0.940 467 D CB -0.181 40.644 40.800 0.040 0.000 0.884 467 D HN 0.338 nan 8.370 nan 0.000 0.505 468 I N 0.000 120.716 120.570 0.243 0.000 2.984 468 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 468 I CA 0.000 61.443 61.300 0.239 0.000 1.566 468 I CB 0.000 38.102 38.000 0.169 0.000 1.214 468 I HN 0.000 nan 8.210 nan 0.000 0.494