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 2htu_1_A DATA FIRST_RESID 18 DATA SEQUENCE PVELXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXYXXXXXXX XXXXXTYMNN TEAIcDAKGF APFSKDNGIR IGSRGHIFVI DATA SEQUENCE REPFVScSPI EcRTFFLTQG SLLNDKHSNG TVKDRSPFRT LMSVEVGQSP DATA SEQUENCE NVXXQARFEA VAWSATAcHD GKKWMTVGVT GPDSKAVAVI HYGGVPTDVV DATA SEQUENCE NSWAGDILRT QESScTcIQG DcYWVMTDGP ANRQAQYRIY KANQGRIIGQ DATA SEQUENCE TDISFNGGHI EEcScYPNDG KVEcVcRDGW TGTNRPVLVI SXPDLSYRVG DATA SEQUENCE YLcAGIPSDT PRGEDTQXXF TXGScTSPMG XNQGYGVKGF GFRQGTDVWM DATA SEQUENCE GRTISRTSRS GFEILRIKNG WTQTSKEQIR XKQVVVDNLN WSGYSGSFTL DATA SEQUENCE XXXXXSGKDc LVPcFWVEMI RGKPEEXKTI WTSSSSIVMc GVDYEVADWS DATA SEQUENCE WHDGAILPFD I 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 18 P HA 0.000 nan 4.420 nan 0.000 0.216 18 P C 0.000 177.331 177.300 0.051 0.000 1.155 18 P CA 0.000 63.153 63.100 0.088 0.000 0.800 18 P CB 0.000 31.742 31.700 0.069 0.000 0.726 19 V N 0.867 120.806 119.914 0.042 0.000 2.380 19 V HA -0.251 3.861 4.120 -0.014 0.000 0.251 19 V C 1.510 177.613 176.094 0.014 0.000 1.063 19 V CA 2.168 64.481 62.300 0.022 0.000 1.055 19 V CB -0.463 31.375 31.823 0.025 0.000 0.657 19 V HN 0.689 nan 8.190 nan 0.000 0.455 20 E N -0.451 119.760 120.200 0.018 0.000 2.515 20 E HA 0.044 4.385 4.350 -0.014 0.000 0.201 20 E C 0.380 176.982 176.600 0.004 0.000 1.071 20 E CA 0.336 56.740 56.400 0.008 0.000 0.880 20 E CB -0.069 29.634 29.700 0.005 0.000 0.828 20 E HN 0.522 nan 8.360 nan 0.000 0.540 84 Y N 2.199 122.528 120.300 0.048 0.000 2.597 84 Y HA 0.203 4.745 4.550 -0.014 0.000 0.336 84 Y C 1.223 177.155 175.900 0.055 0.000 1.216 84 Y CA -0.423 57.712 58.100 0.058 0.000 1.463 84 Y CB 0.553 39.046 38.460 0.055 0.000 1.303 84 Y HN 0.503 nan 8.280 nan 0.000 0.576 85 M N 4.336 124.100 119.600 0.273 0.000 2.184 85 M HA 0.086 4.558 4.480 -0.014 0.000 0.351 85 M C -0.675 175.710 176.300 0.141 0.000 1.395 85 M CA -0.203 55.195 55.300 0.163 0.000 1.117 85 M CB 0.118 32.805 32.600 0.144 0.000 1.708 85 M HN 0.587 nan 8.290 nan 0.000 0.468 86 N N 4.448 123.214 118.700 0.109 0.000 2.415 86 N HA 0.169 4.901 4.740 -0.014 0.000 0.246 86 N C -1.083 174.477 175.510 0.084 0.000 1.078 86 N CA 0.063 53.168 53.050 0.092 0.000 0.942 86 N CB 0.397 38.928 38.487 0.075 0.000 1.140 86 N HN 0.575 nan 8.380 nan 0.000 0.501 87 N N 1.356 120.111 118.700 0.091 0.000 2.806 87 N HA 0.148 4.879 4.740 -0.014 0.000 0.315 87 N C 0.151 175.709 175.510 0.081 0.000 1.738 87 N CA -0.112 52.995 53.050 0.095 0.000 0.993 87 N CB 0.806 39.366 38.487 0.122 0.000 1.324 87 N HN 0.309 nan 8.380 nan 0.000 0.493 88 T N -0.686 113.907 114.554 0.064 0.000 3.001 88 T HA 0.130 4.471 4.350 -0.014 0.000 0.251 88 T C 0.571 175.295 174.700 0.041 0.000 1.040 88 T CA 0.151 62.280 62.100 0.048 0.000 0.985 88 T CB 0.735 69.628 68.868 0.042 0.000 1.011 88 T HN 0.264 nan 8.240 nan 0.000 0.509 89 E N 1.557 121.784 120.200 0.045 0.000 2.391 89 E HA 0.564 4.906 4.350 -0.014 0.000 0.255 89 E C 0.130 176.754 176.600 0.041 0.000 1.187 89 E CA -0.258 56.163 56.400 0.036 0.000 0.941 89 E CB 0.388 30.107 29.700 0.031 0.000 1.010 89 E HN 0.308 nan 8.360 nan 0.000 0.458 90 A N 1.543 124.380 122.820 0.029 0.000 2.304 90 A HA 0.315 4.626 4.320 -0.014 0.000 0.271 90 A C -0.168 177.436 177.584 0.033 0.000 1.091 90 A CA -0.562 51.493 52.037 0.031 0.000 0.812 90 A CB 0.314 19.321 19.000 0.012 0.000 1.056 90 A HN 0.485 nan 8.150 nan 0.000 0.489 91 I N 1.289 121.890 120.570 0.050 0.000 2.556 91 I HA 0.023 4.184 4.170 -0.014 0.000 0.284 91 I C 0.440 176.539 176.117 -0.031 0.000 1.114 91 I CA 0.048 61.357 61.300 0.016 0.000 1.418 91 I CB 0.161 38.186 38.000 0.041 0.000 1.394 91 I HN 0.583 nan 8.210 nan 0.000 0.552 92 c N 5.328 123.885 118.600 -0.071 0.000 2.665 92 c HA -0.045 4.516 4.570 -0.014 0.000 0.416 92 c C 0.998 175.049 174.090 -0.066 0.000 1.305 92 c CA -0.500 55.783 56.329 -0.077 0.000 1.903 92 c CB -0.347 42.093 42.510 -0.117 0.000 2.704 92 c HN 0.638 nan 8.230 nan 0.000 0.629 93 D N 1.328 121.710 120.400 -0.030 0.000 2.325 93 D HA 0.452 5.083 4.640 -0.014 0.000 0.251 93 D C -0.198 176.109 176.300 0.011 0.000 1.196 93 D CA 0.137 54.148 54.000 0.019 0.000 0.866 93 D CB 1.020 41.834 40.800 0.023 0.000 1.101 93 D HN 0.727 nan 8.370 nan 0.000 0.476 94 A N 4.153 127.017 122.820 0.074 0.000 2.324 94 A HA 0.380 4.692 4.320 -0.014 0.000 0.330 94 A C 0.836 178.568 177.584 0.247 0.000 1.165 94 A CA -0.629 51.388 52.037 -0.034 0.000 0.813 94 A CB 1.274 19.994 19.000 -0.468 0.000 1.197 94 A HN 0.628 nan 8.150 nan 0.000 0.484 95 K N 0.877 121.352 120.400 0.124 0.000 2.348 95 K HA 0.274 4.586 4.320 -0.014 0.000 0.194 95 K C 0.795 177.584 176.600 0.315 0.000 1.052 95 K CA 0.794 57.258 56.287 0.295 0.000 1.004 95 K CB 0.685 33.303 32.500 0.196 0.000 0.873 95 K HN 0.847 nan 8.250 nan 0.000 0.523 96 G N -0.058 108.704 108.800 -0.062 0.000 2.606 96 G HA2 0.547 4.499 3.960 -0.014 0.000 0.300 96 G HA3 0.547 4.499 3.960 -0.014 0.000 0.300 96 G C -1.853 172.737 174.900 -0.516 0.000 1.360 96 G CA -0.721 44.311 45.100 -0.113 0.000 0.783 96 G HN -0.025 nan 8.290 nan 0.000 0.484 97 F N 0.276 120.175 119.950 -0.085 0.000 2.547 97 F HA 0.712 5.231 4.527 -0.014 0.000 0.316 97 F C 0.515 176.279 175.800 -0.059 0.000 1.121 97 F CA -0.550 57.389 58.000 -0.101 0.000 0.911 97 F CB 2.627 41.610 39.000 -0.028 0.000 1.179 97 F HN 0.689 nan 8.300 nan 0.000 0.443 98 A N 4.415 127.254 122.820 0.031 0.000 2.325 98 A HA 0.820 5.132 4.320 -0.014 0.000 0.333 98 A C -2.715 174.794 177.584 -0.125 0.000 1.155 98 A CA -1.935 50.081 52.037 -0.036 0.000 0.814 98 A CB 0.733 19.686 19.000 -0.078 0.000 1.206 98 A HN 0.388 nan 8.150 nan 0.000 0.482 99 P HA 0.071 nan 4.420 nan 0.000 0.271 99 P C -0.104 177.132 177.300 -0.108 0.000 1.216 99 P CA 0.141 63.034 63.100 -0.345 0.000 0.771 99 P CB 0.694 32.006 31.700 -0.646 0.000 0.864 100 F N 2.897 122.721 119.950 -0.211 0.000 2.298 100 F HA 0.117 4.635 4.527 -0.014 0.000 0.282 100 F C 0.849 176.593 175.800 -0.093 0.000 1.045 100 F CA 0.858 58.795 58.000 -0.105 0.000 1.280 100 F CB -0.153 38.827 39.000 -0.033 0.000 1.114 100 F HN 0.450 nan 8.300 nan 0.000 0.546 101 S N -0.353 115.439 115.700 0.155 0.000 2.656 101 S HA 0.514 4.975 4.470 -0.014 0.000 0.273 101 S C -1.222 173.341 174.600 -0.063 0.000 1.168 101 S CA -0.945 57.265 58.200 0.016 0.000 0.817 101 S CB 2.680 65.822 63.200 -0.097 0.000 1.146 101 S HN 0.237 nan 8.310 nan 0.000 0.475 102 K N 0.518 120.895 120.400 -0.038 0.000 2.589 102 K HA 0.301 4.613 4.320 -0.014 0.000 0.253 102 K C -0.988 175.600 176.600 -0.019 0.000 0.974 102 K CA -0.327 55.951 56.287 -0.016 0.000 0.835 102 K CB 1.277 33.797 32.500 0.034 0.000 1.272 102 K HN 0.777 nan 8.250 nan 0.000 0.444 103 D N 2.661 123.037 120.400 -0.040 0.000 2.305 103 D HA -0.051 4.581 4.640 -0.014 0.000 0.206 103 D C -0.163 176.115 176.300 -0.036 0.000 0.974 103 D CA 0.348 54.313 54.000 -0.058 0.000 0.871 103 D CB -0.192 40.544 40.800 -0.107 0.000 0.947 103 D HN 0.780 nan 8.370 nan 0.000 0.516 104 N N -0.667 118.028 118.700 -0.008 0.000 2.725 104 N HA -0.176 4.556 4.740 -0.014 0.000 0.249 104 N C 1.166 176.671 175.510 -0.008 0.000 1.103 104 N CA 0.061 53.117 53.050 0.010 0.000 0.707 104 N CB -0.991 37.505 38.487 0.014 0.000 1.043 104 N HN 0.430 nan 8.380 nan 0.000 0.553 105 G N 0.737 109.514 108.800 -0.038 0.000 2.491 105 G HA2 -0.273 3.679 3.960 -0.014 0.000 0.218 105 G HA3 -0.273 3.679 3.960 -0.014 0.000 0.218 105 G C 1.365 176.243 174.900 -0.036 0.000 1.180 105 G CA 1.291 46.348 45.100 -0.072 0.000 0.774 105 G HN 0.351 nan 8.290 nan 0.000 0.562 106 I N 0.715 121.293 120.570 0.013 0.000 2.202 106 I HA -0.074 4.088 4.170 -0.014 0.000 0.242 106 I C 2.834 179.059 176.117 0.180 0.000 1.091 106 I CA 1.041 62.378 61.300 0.061 0.000 1.368 106 I CB -1.282 36.780 38.000 0.103 0.000 1.058 106 I HN 0.177 nan 8.210 nan 0.000 0.410 107 R N 0.565 121.159 120.500 0.156 0.000 2.091 107 R HA -0.151 4.180 4.340 -0.014 0.000 0.238 107 R C 2.256 178.592 176.300 0.060 0.000 1.136 107 R CA 1.297 57.485 56.100 0.147 0.000 0.959 107 R CB -0.244 30.112 30.300 0.094 0.000 0.856 107 R HN 0.271 nan 8.270 nan 0.000 0.437 108 I N -0.009 120.573 120.570 0.019 0.000 2.252 108 I HA -0.115 4.047 4.170 -0.014 0.000 0.245 108 I C 2.362 178.451 176.117 -0.046 0.000 1.102 108 I CA 1.466 62.747 61.300 -0.031 0.000 1.385 108 I CB -1.653 36.317 38.000 -0.050 0.000 1.064 108 I HN 0.280 nan 8.210 nan 0.000 0.414 109 G N -0.085 108.708 108.800 -0.013 0.000 2.586 109 G HA2 -0.221 3.731 3.960 -0.014 0.000 0.215 109 G HA3 -0.221 3.731 3.960 -0.014 0.000 0.215 109 G C 1.752 176.659 174.900 0.011 0.000 1.128 109 G CA 1.002 46.094 45.100 -0.014 0.000 0.774 109 G HN 0.430 nan 8.290 nan 0.000 0.543 110 S N -0.238 115.406 115.700 -0.093 0.000 2.453 110 S HA -0.009 4.453 4.470 -0.014 0.000 0.231 110 S C 2.112 176.535 174.600 -0.295 0.000 1.005 110 S CA 1.516 59.420 58.200 -0.494 0.000 0.949 110 S CB 0.005 62.777 63.200 -0.714 0.000 0.774 110 S HN 0.595 nan 8.310 nan 0.000 0.510 111 R N -0.873 119.522 120.500 -0.175 0.000 2.635 111 R HA 0.305 4.636 4.340 -0.014 0.000 0.241 111 R C 0.960 177.177 176.300 -0.139 0.000 0.941 111 R CA 0.568 56.585 56.100 -0.137 0.000 1.014 111 R CB -0.190 30.029 30.300 -0.134 0.000 1.517 111 R HN 0.280 nan 8.270 nan 0.000 0.594 112 G N -0.357 108.359 108.800 -0.140 0.000 2.547 112 G HA2 0.197 4.148 3.960 -0.014 0.000 0.291 112 G HA3 0.197 4.148 3.960 -0.014 0.000 0.291 112 G C -1.151 173.676 174.900 -0.121 0.000 1.211 112 G CA -0.585 44.397 45.100 -0.196 0.000 0.950 112 G HN 0.400 nan 8.290 nan 0.000 0.504 113 H N 0.319 119.299 119.070 -0.150 0.000 2.821 113 H HA 0.238 4.785 4.556 -0.014 0.000 0.262 113 H C -0.266 174.820 175.328 -0.404 0.000 1.402 113 H CA -0.740 55.149 56.048 -0.265 0.000 1.293 113 H CB 0.449 30.048 29.762 -0.272 0.000 1.533 113 H HN 0.011 nan 8.280 nan 0.000 0.528 114 I N 2.973 123.415 120.570 -0.214 0.000 2.404 114 I HA 0.127 4.288 4.170 -0.014 0.000 0.293 114 I C 0.181 176.141 176.117 -0.262 0.000 0.992 114 I CA -0.918 60.223 61.300 -0.264 0.000 1.149 114 I CB 0.627 38.519 38.000 -0.180 0.000 1.315 114 I HN 0.384 nan 8.210 nan 0.000 0.446 115 F N 4.459 124.281 119.950 -0.213 0.000 2.578 115 F HA 0.071 4.590 4.527 -0.014 0.000 0.376 115 F C 0.978 176.678 175.800 -0.167 0.000 1.085 115 F CA 0.039 57.945 58.000 -0.157 0.000 1.260 115 F CB 0.814 39.748 39.000 -0.110 0.000 1.095 115 F HN 0.277 nan 8.300 nan 0.000 0.573 116 V N 7.136 127.108 119.914 0.097 0.000 2.655 116 V HA 0.338 4.450 4.120 -0.014 0.000 0.300 116 V C -0.054 176.084 176.094 0.073 0.000 1.044 116 V CA -0.130 62.188 62.300 0.031 0.000 1.095 116 V CB 0.132 31.990 31.823 0.058 0.000 0.952 116 V HN 0.672 nan 8.190 nan 0.000 0.485 117 I N 3.539 124.125 120.570 0.026 0.000 3.516 117 I HA 0.953 5.115 4.170 -0.014 0.000 0.307 117 I C -0.663 175.476 176.117 0.035 0.000 1.157 117 I CA -1.479 59.839 61.300 0.030 0.000 0.983 117 I CB 2.322 40.278 38.000 -0.074 0.000 1.351 117 I HN 0.727 nan 8.210 nan 0.000 0.484 118 R N 0.543 121.062 120.500 0.032 0.000 2.828 118 R HA 0.315 4.646 4.340 -0.014 0.000 0.280 118 R C -1.773 174.530 176.300 0.004 0.000 1.020 118 R CA -0.435 55.664 56.100 -0.001 0.000 0.855 118 R CB 0.756 31.055 30.300 -0.002 0.000 1.278 118 R HN 0.785 nan 8.270 nan 0.000 0.495 119 E N 0.273 120.445 120.200 -0.047 0.000 2.240 119 E HA -0.155 4.187 4.350 -0.014 0.000 0.194 119 E C -2.414 174.209 176.600 0.038 0.000 1.385 119 E CA 1.197 57.626 56.400 0.048 0.000 0.686 119 E CB -1.127 28.661 29.700 0.146 0.000 1.125 119 E HN 0.448 nan 8.360 nan 0.000 0.359 120 P HA 0.541 nan 4.420 nan 0.000 0.282 120 P C -0.437 176.396 177.300 -0.778 0.000 1.259 120 P CA -0.569 62.340 63.100 -0.319 0.000 0.826 120 P CB 0.821 32.349 31.700 -0.286 0.000 1.064 121 F N -1.198 118.281 119.950 -0.785 0.000 2.713 121 F HA 0.650 5.169 4.527 -0.013 0.000 0.311 121 F C -1.989 173.479 175.800 -0.554 0.000 1.141 121 F CA -1.312 56.020 58.000 -1.114 0.000 0.939 121 F CB 0.598 39.338 39.000 -0.434 0.000 1.325 121 F HN 0.033 nan 8.300 nan 0.000 0.453 122 V N 1.373 121.157 119.914 -0.217 0.000 2.715 122 V HA 0.820 4.932 4.120 -0.014 0.000 0.310 122 V C -0.614 175.409 176.094 -0.118 0.000 1.054 122 V CA -0.523 61.557 62.300 -0.367 0.000 0.928 122 V CB 1.513 32.727 31.823 -1.015 0.000 1.007 122 V HN 0.980 nan 8.190 nan 0.000 0.437 123 S N 1.794 117.523 115.700 0.048 0.000 2.537 123 S HA 0.672 5.134 4.470 -0.014 0.000 0.270 123 S C -1.164 173.724 174.600 0.479 0.000 1.142 123 S CA -0.387 58.042 58.200 0.382 0.000 0.870 123 S CB 1.385 64.964 63.200 0.631 0.000 1.112 123 S HN 0.842 nan 8.310 nan 0.000 0.466 124 c N 2.875 121.753 118.600 0.463 0.000 2.561 124 c HA 0.902 5.464 4.570 -0.014 0.000 0.319 124 c C 0.683 174.846 174.090 0.121 0.000 1.198 124 c CA -0.791 55.759 56.329 0.369 0.000 1.665 124 c CB 0.943 43.658 42.510 0.343 0.000 2.258 124 c HN 0.941 nan 8.230 nan 0.000 0.493 125 S N 1.497 117.150 115.700 -0.079 0.000 2.758 125 S HA 0.558 5.019 4.470 -0.014 0.000 0.292 125 S C -2.372 172.055 174.600 -0.289 0.000 1.131 125 S CA -0.969 56.884 58.200 -0.578 0.000 0.997 125 S CB 0.816 63.338 63.200 -1.130 0.000 1.111 125 S HN 0.490 nan 8.310 nan 0.000 0.552 126 P HA 0.162 nan 4.420 nan 0.000 0.234 126 P C 0.769 178.014 177.300 -0.092 0.000 1.167 126 P CA 0.400 63.415 63.100 -0.142 0.000 0.763 126 P CB 0.097 31.724 31.700 -0.122 0.000 0.835 127 I N -1.129 119.369 120.570 -0.119 0.000 4.032 127 I HA 0.179 4.340 4.170 -0.014 0.000 0.313 127 I C 0.579 176.708 176.117 0.020 0.000 1.272 127 I CA 0.578 61.854 61.300 -0.041 0.000 1.307 127 I CB 0.377 38.351 38.000 -0.044 0.000 1.155 127 I HN 0.039 nan 8.210 nan 0.000 0.431 128 E N -1.159 119.070 120.200 0.048 0.000 2.416 128 E HA 0.325 4.667 4.350 -0.014 0.000 0.280 128 E C -1.469 175.248 176.600 0.195 0.000 1.055 128 E CA -0.798 55.675 56.400 0.122 0.000 0.825 128 E CB 1.491 31.258 29.700 0.112 0.000 1.312 128 E HN -0.102 nan 8.360 nan 0.000 0.452 129 c N 0.906 119.618 118.600 0.186 0.000 2.355 129 c HA 0.669 5.231 4.570 -0.014 0.000 0.332 129 c C -0.179 173.910 174.090 -0.001 0.000 1.255 129 c CA -0.485 55.938 56.329 0.156 0.000 1.792 129 c CB 0.255 42.839 42.510 0.123 0.000 2.300 129 c HN 0.559 nan 8.230 nan 0.000 0.515 130 R N 0.931 121.391 120.500 -0.066 0.000 2.854 130 R HA 0.665 4.997 4.340 -0.014 0.000 0.271 130 R C -0.982 175.022 176.300 -0.493 0.000 0.996 130 R CA -0.509 55.364 56.100 -0.378 0.000 0.961 130 R CB 1.664 31.520 30.300 -0.740 0.000 1.182 130 R HN 0.606 nan 8.270 nan 0.000 0.479 131 T N 2.353 116.554 114.554 -0.589 0.000 2.788 131 T HA 0.404 4.746 4.350 -0.014 0.000 0.296 131 T C -0.744 173.548 174.700 -0.681 0.000 1.009 131 T CA -0.368 61.417 62.100 -0.524 0.000 0.949 131 T CB 0.098 68.753 68.868 -0.355 0.000 0.946 131 T HN 0.178 nan 8.240 nan 0.000 0.453 132 F N 3.870 123.276 119.950 -0.907 0.000 2.377 132 F HA 0.735 5.254 4.527 -0.014 0.000 0.328 132 F C 0.128 175.427 175.800 -0.836 0.000 1.094 132 F CA -1.036 56.290 58.000 -1.123 0.000 1.093 132 F CB 0.863 38.819 39.000 -1.740 0.000 1.214 132 F HN 0.551 nan 8.300 nan 0.000 0.518 133 F N -0.596 119.080 119.950 -0.456 0.000 2.693 133 F HA 0.667 5.185 4.527 -0.014 0.000 0.309 133 F C -2.149 173.508 175.800 -0.238 0.000 1.129 133 F CA -1.682 56.123 58.000 -0.325 0.000 0.948 133 F CB 1.054 39.873 39.000 -0.301 0.000 1.315 133 F HN 0.153 nan 8.300 nan 0.000 0.447 134 L N 3.005 124.283 121.223 0.092 0.000 2.264 134 L HA 0.464 4.795 4.340 -0.014 0.000 0.287 134 L C 0.427 177.366 176.870 0.115 0.000 1.039 134 L CA -0.647 54.213 54.840 0.034 0.000 0.829 134 L CB 1.392 43.491 42.059 0.068 0.000 1.211 134 L HN 0.978 nan 8.230 nan 0.000 0.427 135 T N -0.679 113.905 114.554 0.050 0.000 2.732 135 T HA 0.113 4.455 4.350 -0.014 0.000 0.287 135 T C 0.479 175.233 174.700 0.090 0.000 0.993 135 T CA -0.411 61.719 62.100 0.050 0.000 0.966 135 T CB 1.631 70.370 68.868 -0.216 0.000 1.047 135 T HN 0.444 nan 8.240 nan 0.000 0.527 136 Q N -0.540 119.346 119.800 0.144 0.000 2.135 136 Q HA 0.263 4.595 4.340 -0.014 0.000 0.231 136 Q C 1.247 177.384 176.000 0.229 0.000 0.817 136 Q CA 0.554 56.469 55.803 0.186 0.000 1.073 136 Q CB 0.267 29.112 28.738 0.177 0.000 1.176 136 Q HN 1.262 nan 8.270 nan 0.000 0.478 137 G N 1.256 110.178 108.800 0.204 0.000 2.168 137 G HA2 -0.290 3.661 3.960 -0.014 0.000 0.257 137 G HA3 -0.290 3.661 3.960 -0.014 0.000 0.257 137 G C 0.105 175.087 174.900 0.138 0.000 0.997 137 G CA 0.813 46.028 45.100 0.192 0.000 0.708 137 G HN 0.545 nan 8.290 nan 0.000 0.520 138 S N -1.529 114.287 115.700 0.193 0.000 2.671 138 S HA 0.861 5.322 4.470 -0.014 0.000 0.277 138 S C -0.589 174.068 174.600 0.096 0.000 1.165 138 S CA -1.139 57.125 58.200 0.106 0.000 0.822 138 S CB 2.403 65.680 63.200 0.128 0.000 1.150 138 S HN 0.732 nan 8.310 nan 0.000 0.479 139 L N 0.702 121.917 121.223 -0.013 0.000 2.319 139 L HA 0.576 4.907 4.340 -0.014 0.000 0.267 139 L C -0.553 176.253 176.870 -0.105 0.000 1.011 139 L CA -1.251 53.528 54.840 -0.101 0.000 0.818 139 L CB 1.075 43.013 42.059 -0.201 0.000 1.316 139 L HN 0.582 nan 8.230 nan 0.000 0.432 140 L N 1.783 122.907 121.223 -0.165 0.000 2.456 140 L HA 0.089 4.421 4.340 -0.014 0.000 0.272 140 L C 0.657 177.437 176.870 -0.150 0.000 1.189 140 L CA 0.203 54.886 54.840 -0.261 0.000 0.846 140 L CB -0.071 41.815 42.059 -0.288 0.000 1.111 140 L HN 0.733 nan 8.230 nan 0.000 0.475 141 N N 0.786 119.390 118.700 -0.159 0.000 2.776 141 N HA -0.200 4.532 4.740 -0.014 0.000 0.250 141 N C -0.845 174.655 175.510 -0.017 0.000 1.112 141 N CA 1.036 54.072 53.050 -0.024 0.000 0.733 141 N CB -0.866 37.624 38.487 0.005 0.000 1.097 141 N HN 0.813 nan 8.380 nan 0.000 0.558 142 D N -0.779 119.604 120.400 -0.028 0.000 2.671 142 D HA 0.337 4.969 4.640 -0.014 0.000 0.232 142 D C 1.191 177.493 176.300 0.004 0.000 1.114 142 D CA -0.547 53.455 54.000 0.003 0.000 0.858 142 D CB 0.977 41.792 40.800 0.025 0.000 1.544 142 D HN 0.142 nan 8.370 nan 0.000 0.471 143 K N 1.492 121.867 120.400 -0.042 0.000 2.218 143 K HA -0.209 4.102 4.320 -0.014 0.000 0.205 143 K C 0.926 177.443 176.600 -0.139 0.000 1.046 143 K CA 1.160 57.384 56.287 -0.106 0.000 0.933 143 K CB -0.245 32.142 32.500 -0.189 0.000 0.728 143 K HN 0.496 nan 8.250 nan 0.000 0.454 144 H N 1.234 120.303 119.070 -0.001 0.000 2.561 144 H HA 0.007 4.554 4.556 -0.014 0.000 0.278 144 H C 1.583 176.934 175.328 0.037 0.000 1.014 144 H CA 1.333 57.381 56.048 -0.000 0.000 1.211 144 H CB 0.173 29.914 29.762 -0.034 0.000 1.365 144 H HN 0.507 nan 8.280 nan 0.000 0.594 145 S N -0.529 115.244 115.700 0.122 0.000 2.631 145 S HA -0.056 4.406 4.470 -0.014 0.000 0.217 145 S C 1.430 176.133 174.600 0.172 0.000 0.958 145 S CA -0.211 58.071 58.200 0.136 0.000 0.920 145 S CB 0.017 63.257 63.200 0.066 0.000 0.776 145 S HN 0.397 nan 8.310 nan 0.000 0.517 146 N N 2.388 121.160 118.700 0.120 0.000 2.016 146 N HA -0.147 4.584 4.740 -0.014 0.000 0.194 146 N C 1.465 177.036 175.510 0.101 0.000 1.078 146 N CA 1.654 54.764 53.050 0.101 0.000 0.894 146 N CB -0.750 37.769 38.487 0.052 0.000 1.073 146 N HN 0.524 nan 8.380 nan 0.000 0.480 147 G N -0.017 108.835 108.800 0.087 0.000 3.374 147 G HA2 -0.002 3.949 3.960 -0.014 0.000 0.252 147 G HA3 -0.002 3.949 3.960 -0.014 0.000 0.252 147 G C 0.429 175.378 174.900 0.081 0.000 1.326 147 G CA 0.218 45.359 45.100 0.068 0.000 1.133 147 G HN 0.586 nan 8.290 nan 0.000 0.528 148 T N -1.610 113.012 114.554 0.113 0.000 4.354 148 T HA 0.198 4.540 4.350 -0.014 0.000 0.234 148 T C 0.940 175.689 174.700 0.081 0.000 0.798 148 T CA 0.017 62.190 62.100 0.121 0.000 0.885 148 T CB 0.123 69.090 68.868 0.165 0.000 1.350 148 T HN 0.036 nan 8.240 nan 0.000 0.755 149 V N -0.270 119.671 119.914 0.044 0.000 3.380 149 V HA 0.127 4.239 4.120 -0.014 0.000 0.277 149 V C 1.966 178.063 176.094 0.005 0.000 1.590 149 V CA -0.234 62.072 62.300 0.010 0.000 1.019 149 V CB 0.096 31.905 31.823 -0.023 0.000 0.828 149 V HN 0.643 nan 8.190 nan 0.000 0.427 150 K N 0.564 120.970 120.400 0.010 0.000 2.633 150 K HA -0.163 4.148 4.320 -0.014 0.000 0.193 150 K C 0.626 177.203 176.600 -0.039 0.000 1.033 150 K CA 1.046 57.324 56.287 -0.014 0.000 0.980 150 K CB -0.271 32.222 32.500 -0.011 0.000 0.800 150 K HN 0.321 nan 8.250 nan 0.000 0.493 151 D N 0.439 120.831 120.400 -0.013 0.000 3.877 151 D HA -0.235 4.396 4.640 -0.014 0.000 0.210 151 D C -0.150 176.119 176.300 -0.052 0.000 1.449 151 D CA 1.976 55.965 54.000 -0.018 0.000 2.322 151 D CB -0.437 40.342 40.800 -0.035 0.000 1.269 151 D HN 0.502 nan 8.370 nan 0.000 0.404 152 R N -0.047 120.346 120.500 -0.180 0.000 2.628 152 R HA 0.653 4.985 4.340 -0.014 0.000 0.288 152 R C -0.471 175.680 176.300 -0.249 0.000 0.980 152 R CA -0.251 55.633 56.100 -0.360 0.000 0.891 152 R CB 2.592 32.308 30.300 -0.974 0.000 1.188 152 R HN 0.272 nan 8.270 nan 0.000 0.450 153 S N 0.441 116.070 115.700 -0.119 0.000 2.611 153 S HA 0.414 4.876 4.470 -0.014 0.000 0.268 153 S C -2.609 171.904 174.600 -0.146 0.000 1.156 153 S CA -1.047 57.032 58.200 -0.202 0.000 0.817 153 S CB 2.177 65.242 63.200 -0.224 0.000 1.122 153 S HN 0.440 nan 8.310 nan 0.000 0.466 154 P HA 0.270 nan 4.420 nan 0.000 0.253 154 P C 0.274 177.463 177.300 -0.185 0.000 1.260 154 P CA 0.183 63.111 63.100 -0.287 0.000 0.800 154 P CB -0.510 31.008 31.700 -0.304 0.000 1.162 155 F N -0.887 119.136 119.950 0.121 0.000 2.720 155 F HA 0.301 4.819 4.527 -0.014 0.000 0.301 155 F C 1.336 177.192 175.800 0.093 0.000 1.103 155 F CA -0.948 57.108 58.000 0.093 0.000 1.291 155 F CB 0.077 39.126 39.000 0.081 0.000 1.086 155 F HN -0.245 nan 8.300 nan 0.000 0.592 156 R N 2.236 122.861 120.500 0.209 0.000 2.449 156 R HA 0.194 4.526 4.340 -0.014 0.000 0.296 156 R C -0.141 176.201 176.300 0.070 0.000 1.047 156 R CA 0.346 56.541 56.100 0.158 0.000 1.018 156 R CB 0.235 30.666 30.300 0.218 0.000 0.962 156 R HN 0.155 nan 8.270 nan 0.000 0.428 157 T N 1.572 116.118 114.554 -0.014 0.000 2.900 157 T HA 0.451 4.792 4.350 -0.014 0.000 0.295 157 T C -0.973 173.533 174.700 -0.324 0.000 1.044 157 T CA -1.058 60.956 62.100 -0.144 0.000 0.995 157 T CB 1.337 70.162 68.868 -0.071 0.000 1.072 157 T HN 0.338 nan 8.240 nan 0.000 0.473 158 L N 3.205 124.144 121.223 -0.472 0.000 2.276 158 L HA 0.729 5.061 4.340 -0.014 0.000 0.286 158 L C -0.678 175.688 176.870 -0.841 0.000 1.061 158 L CA -0.191 54.315 54.840 -0.556 0.000 0.807 158 L CB 0.166 41.967 42.059 -0.430 0.000 1.177 158 L HN 0.840 nan 8.230 nan 0.000 0.429 159 M N 3.288 122.237 119.600 -1.084 0.000 2.704 159 M HA 0.665 5.137 4.480 -0.014 0.000 0.284 159 M C -0.577 174.846 176.300 -1.463 0.000 1.275 159 M CA -0.712 53.867 55.300 -1.202 0.000 0.811 159 M CB 2.513 34.440 32.600 -1.123 0.000 1.741 159 M HN 0.703 nan 8.290 nan 0.000 0.458 160 S N 0.136 115.185 115.700 -1.086 0.000 2.607 160 S HA 0.930 5.392 4.470 -0.014 0.000 0.273 160 S C -1.042 173.242 174.600 -0.527 0.000 1.148 160 S CA -0.695 56.885 58.200 -1.033 0.000 0.833 160 S CB 1.971 64.225 63.200 -1.575 0.000 1.130 160 S HN 0.914 nan 8.310 nan 0.000 0.470 161 V N -2.019 117.635 119.914 -0.433 0.000 3.202 161 V HA 0.678 4.789 4.120 -0.014 0.000 0.306 161 V C -0.852 175.058 176.094 -0.306 0.000 1.283 161 V CA -1.232 60.921 62.300 -0.246 0.000 1.065 161 V CB 1.170 32.942 31.823 -0.085 0.000 1.079 161 V HN 1.032 nan 8.190 nan 0.000 0.448 162 E N 0.755 120.836 120.200 -0.199 0.000 2.373 162 E HA 0.385 4.726 4.350 -0.014 0.000 0.267 162 E C -0.471 176.012 176.600 -0.195 0.000 1.032 162 E CA -0.402 55.896 56.400 -0.171 0.000 0.889 162 E CB 1.661 31.309 29.700 -0.085 0.000 0.984 162 E HN 0.588 nan 8.360 nan 0.000 0.425 163 V N 2.797 122.570 119.914 -0.235 0.000 2.720 163 V HA 0.030 4.141 4.120 -0.014 0.000 0.307 163 V C 1.453 177.406 176.094 -0.236 0.000 1.071 163 V CA 1.897 64.006 62.300 -0.319 0.000 1.199 163 V CB 0.375 31.885 31.823 -0.522 0.000 0.900 163 V HN 1.117 nan 8.190 nan 0.000 0.494 164 G N 3.352 112.020 108.800 -0.220 0.000 2.279 164 G HA2 -0.195 3.756 3.960 -0.014 0.000 0.223 164 G HA3 -0.195 3.756 3.960 -0.014 0.000 0.223 164 G C 0.157 174.996 174.900 -0.101 0.000 1.015 164 G CA 0.112 45.134 45.100 -0.131 0.000 0.621 164 G HN 0.663 nan 8.290 nan 0.000 0.506 165 Q N 1.522 121.254 119.800 -0.113 0.000 2.299 165 Q HA 0.561 4.892 4.340 -0.014 0.000 0.246 165 Q C 0.868 176.790 176.000 -0.130 0.000 0.935 165 Q CA 0.162 55.906 55.803 -0.098 0.000 0.887 165 Q CB 1.329 30.016 28.738 -0.086 0.000 1.223 165 Q HN 0.644 nan 8.270 nan 0.000 0.439 166 S N 1.681 117.306 115.700 -0.125 0.000 2.589 166 S HA 0.199 4.660 4.470 -0.014 0.000 0.265 166 S C -2.110 172.347 174.600 -0.237 0.000 1.342 166 S CA -1.128 56.970 58.200 -0.170 0.000 1.005 166 S CB 0.219 63.335 63.200 -0.139 0.000 0.909 166 S HN 0.479 nan 8.310 nan 0.000 0.555 167 P HA 0.199 nan 4.420 nan 0.000 0.225 167 P C -1.024 176.125 177.300 -0.252 0.000 1.813 167 P CA -0.459 62.267 63.100 -0.623 0.000 1.013 167 P CB -1.037 29.785 31.700 -1.463 0.000 1.961 168 N N 0.057 118.660 118.700 -0.161 0.000 2.483 168 N HA 0.200 4.932 4.740 -0.014 0.000 0.269 168 N C 0.229 175.604 175.510 -0.224 0.000 1.209 168 N CA -0.734 52.176 53.050 -0.232 0.000 0.969 168 N CB 0.354 38.710 38.487 -0.219 0.000 1.173 168 N HN -0.165 nan 8.380 nan 0.000 0.475 173 A N 1.675 124.546 122.820 0.085 0.000 2.354 173 A HA 0.564 4.876 4.320 -0.014 0.000 0.269 173 A C -0.216 177.369 177.584 0.001 0.000 1.109 173 A CA -0.032 52.051 52.037 0.077 0.000 0.800 173 A CB 0.503 19.662 19.000 0.264 0.000 1.045 173 A HN 0.218 nan 8.150 nan 0.000 0.489 174 R N 2.067 122.488 120.500 -0.132 0.000 2.460 174 R HA 0.466 4.797 4.340 -0.014 0.000 0.303 174 R C -1.347 174.834 176.300 -0.198 0.000 0.968 174 R CA -0.519 55.494 56.100 -0.144 0.000 0.889 174 R CB 0.717 30.876 30.300 -0.234 0.000 1.123 174 R HN 0.653 nan 8.270 nan 0.000 0.455 175 F N 3.961 123.787 119.950 -0.206 0.000 2.427 175 F HA 0.174 4.693 4.527 -0.014 0.000 0.352 175 F C 0.567 176.201 175.800 -0.275 0.000 1.100 175 F CA 0.175 58.032 58.000 -0.238 0.000 1.191 175 F CB 1.108 40.012 39.000 -0.159 0.000 1.128 175 F HN 0.668 nan 8.300 nan 0.000 0.533 176 E N 4.138 123.690 120.200 -1.080 0.000 2.290 176 E HA 0.402 4.743 4.350 -0.014 0.000 0.195 176 E C -0.235 175.749 176.600 -1.026 0.000 0.938 176 E CA 0.442 56.366 56.400 -0.793 0.000 1.018 176 E CB 0.044 29.397 29.700 -0.578 0.000 1.042 176 E HN 0.556 nan 8.360 nan 0.000 0.483 177 A N 0.427 122.553 122.820 -1.157 0.000 2.599 177 A HA 0.530 4.841 4.320 -0.014 0.000 0.290 177 A C -1.161 176.179 177.584 -0.407 0.000 1.101 177 A CA -0.598 51.057 52.037 -0.637 0.000 0.674 177 A CB 1.305 20.061 19.000 -0.407 0.000 1.277 177 A HN -0.051 nan 8.150 nan 0.000 0.419 178 V N 0.873 120.782 119.914 -0.009 0.000 2.432 178 V HA 0.644 4.756 4.120 -0.014 0.000 0.271 178 V C 0.488 176.491 176.094 -0.151 0.000 1.046 178 V CA 0.979 63.289 62.300 0.017 0.000 0.945 178 V CB 0.314 32.194 31.823 0.095 0.000 0.992 178 V HN 1.815 nan 8.190 nan 0.000 0.471 179 A N 5.251 127.956 122.820 -0.192 0.000 2.590 179 A HA 0.608 4.919 4.320 -0.014 0.000 0.294 179 A C -0.503 176.982 177.584 -0.165 0.000 1.046 179 A CA -0.670 51.168 52.037 -0.332 0.000 0.684 179 A CB 1.023 19.835 19.000 -0.312 0.000 1.279 179 A HN 0.933 nan 8.150 nan 0.000 0.415 180 W N 0.741 122.031 121.300 -0.017 0.000 2.862 180 W HA 0.559 5.210 4.660 -0.015 0.000 0.376 180 W C 0.090 176.620 176.519 0.018 0.000 1.028 180 W CA 0.325 57.667 57.345 -0.004 0.000 1.757 180 W CB 0.244 29.699 29.460 -0.009 0.000 1.128 180 W HN 0.951 nan 8.180 nan 0.000 0.566 181 S N 0.798 116.569 115.700 0.118 0.000 2.543 181 S HA 0.710 5.172 4.470 -0.014 0.000 0.273 181 S C -1.063 173.517 174.600 -0.034 0.000 1.152 181 S CA 0.103 58.385 58.200 0.137 0.000 0.910 181 S CB 1.284 64.634 63.200 0.250 0.000 1.105 181 S HN 0.378 nan 8.310 nan 0.000 0.465 182 A N 2.077 124.907 122.820 0.015 0.000 2.557 182 A HA 0.951 5.262 4.320 -0.014 0.000 0.292 182 A C -0.498 177.020 177.584 -0.111 0.000 1.139 182 A CA -0.383 51.621 52.037 -0.056 0.000 0.665 182 A CB 1.323 20.300 19.000 -0.038 0.000 1.285 182 A HN 1.191 nan 8.150 nan 0.000 0.433 183 T N -1.467 112.958 114.554 -0.215 0.000 2.830 183 T HA 0.787 5.128 4.350 -0.014 0.000 0.322 183 T C -1.496 173.000 174.700 -0.339 0.000 1.501 183 T CA 0.508 62.365 62.100 -0.405 0.000 1.036 183 T CB 1.333 69.989 68.868 -0.354 0.000 1.379 183 T HN 2.516 nan 8.240 nan 0.000 0.493 184 A N 1.242 123.854 122.820 -0.346 0.000 2.608 184 A HA 0.870 5.182 4.320 -0.014 0.000 0.292 184 A C -0.909 176.640 177.584 -0.058 0.000 1.066 184 A CA -0.308 51.535 52.037 -0.323 0.000 0.676 184 A CB 0.503 18.955 19.000 -0.914 0.000 1.277 184 A HN 2.127 nan 8.150 nan 0.000 0.413 185 c N -0.608 118.101 118.600 0.181 0.000 3.289 185 c HA 0.771 5.332 4.570 -0.014 0.000 0.354 185 c C -0.798 173.448 174.090 0.259 0.000 1.201 185 c CA -0.791 55.732 56.329 0.324 0.000 1.199 185 c CB 0.305 42.935 42.510 0.200 0.000 1.511 185 c HN 1.305 nan 8.230 nan 0.000 0.506 186 H N 0.704 119.703 119.070 -0.119 0.000 2.463 186 H HA 0.552 5.100 4.556 -0.014 0.000 0.332 186 H C 0.551 175.810 175.328 -0.115 0.000 1.127 186 H CA 0.313 56.107 56.048 -0.422 0.000 1.238 186 H CB 1.444 30.576 29.762 -1.050 0.000 1.478 186 H HN 0.846 nan 8.280 nan 0.000 0.499 187 D N 2.284 122.686 120.400 0.003 0.000 2.363 187 D HA 0.150 4.782 4.640 -0.014 0.000 0.214 187 D C 1.408 177.890 176.300 0.302 0.000 1.093 187 D CA 0.504 54.604 54.000 0.167 0.000 0.837 187 D CB 0.392 41.309 40.800 0.195 0.000 0.948 187 D HN 0.849 nan 8.370 nan 0.000 0.507 188 G N 0.465 109.509 108.800 0.407 0.000 2.259 188 G HA2 -0.308 3.643 3.960 -0.014 0.000 0.217 188 G HA3 -0.308 3.643 3.960 -0.014 0.000 0.217 188 G C 1.152 176.206 174.900 0.257 0.000 1.001 188 G CA 0.281 45.561 45.100 0.299 0.000 0.627 188 G HN 0.424 nan 8.290 nan 0.000 0.501 189 K N -0.392 120.134 120.400 0.209 0.000 2.403 189 K HA 0.337 4.649 4.320 -0.014 0.000 0.199 189 K C 0.772 177.323 176.600 -0.081 0.000 1.199 189 K CA 0.614 56.949 56.287 0.081 0.000 0.924 189 K CB 0.751 33.272 32.500 0.035 0.000 1.137 189 K HN 0.299 nan 8.250 nan 0.000 0.510 190 K N -0.590 119.465 120.400 -0.575 0.000 2.533 190 K HA 0.279 4.591 4.320 -0.014 0.000 0.284 190 K C -1.655 174.136 176.600 -1.349 0.000 1.025 190 K CA -0.824 54.906 56.287 -0.928 0.000 0.900 190 K CB 1.373 33.318 32.500 -0.924 0.000 1.519 190 K HN -0.128 nan 8.250 nan 0.000 0.432 191 W N 2.116 123.024 121.300 -0.655 0.000 2.365 191 W HA 0.463 5.114 4.660 -0.015 0.000 0.316 191 W C -0.058 176.355 176.519 -0.177 0.000 1.164 191 W CA -0.379 56.796 57.345 -0.283 0.000 1.204 191 W CB 1.101 30.551 29.460 -0.017 0.000 1.213 191 W HN 0.211 nan 8.180 nan 0.000 0.539 192 M N 4.284 124.038 119.600 0.257 0.000 2.311 192 M HA 0.524 4.995 4.480 -0.014 0.000 0.325 192 M C -0.569 175.771 176.300 0.065 0.000 1.061 192 M CA -0.245 55.177 55.300 0.204 0.000 0.957 192 M CB 1.449 34.162 32.600 0.188 0.000 1.646 192 M HN 0.472 nan 8.290 nan 0.000 0.434 193 T N 1.369 115.916 114.554 -0.011 0.000 2.906 193 T HA 0.755 5.096 4.350 -0.014 0.000 0.295 193 T C -1.200 173.388 174.700 -0.186 0.000 1.061 193 T CA -0.769 61.238 62.100 -0.155 0.000 1.000 193 T CB 1.839 70.594 68.868 -0.190 0.000 1.103 193 T HN 0.451 nan 8.240 nan 0.000 0.486 194 V N 1.614 121.352 119.914 -0.294 0.000 2.447 194 V HA 0.748 4.859 4.120 -0.014 0.000 0.292 194 V C 0.531 176.488 176.094 -0.229 0.000 1.021 194 V CA -0.574 61.542 62.300 -0.308 0.000 0.850 194 V CB 1.415 32.876 31.823 -0.603 0.000 1.005 194 V HN 1.301 nan 8.190 nan 0.000 0.426 195 G N 3.389 112.092 108.800 -0.162 0.000 2.416 195 G HA2 0.631 4.583 3.960 -0.014 0.000 0.324 195 G HA3 0.631 4.583 3.960 -0.014 0.000 0.324 195 G C -1.045 173.693 174.900 -0.270 0.000 1.194 195 G CA -0.509 44.465 45.100 -0.210 0.000 0.922 195 G HN 0.508 nan 8.290 nan 0.000 0.467 196 V N 1.645 121.307 119.914 -0.420 0.000 2.384 196 V HA 0.748 4.860 4.120 -0.014 0.000 0.287 196 V C 0.428 175.765 176.094 -1.261 0.000 1.020 196 V CA -0.373 61.550 62.300 -0.628 0.000 0.850 196 V CB 1.122 32.622 31.823 -0.538 0.000 0.987 196 V HN 0.904 nan 8.190 nan 0.000 0.436 197 T N 2.616 116.611 114.554 -0.932 0.000 2.654 197 T HA 0.871 5.213 4.350 -0.014 0.000 0.289 197 T C -0.118 174.491 174.700 -0.151 0.000 1.062 197 T CA 0.633 62.181 62.100 -0.920 0.000 1.041 197 T CB 1.576 70.175 68.868 -0.449 0.000 1.417 197 T HN 1.815 nan 8.240 nan 0.000 0.510 198 G N 1.327 110.249 108.800 0.203 0.000 2.466 198 G HA2 0.090 4.042 3.960 -0.014 0.000 0.316 198 G HA3 0.090 4.042 3.960 -0.014 0.000 0.316 198 G C -3.032 172.064 174.900 0.327 0.000 1.270 198 G CA -0.340 44.889 45.100 0.215 0.000 0.982 198 G HN 0.770 nan 8.290 nan 0.000 0.506 199 P HA 0.363 nan 4.420 nan 0.000 0.281 199 P C -0.036 177.327 177.300 0.105 0.000 1.249 199 P CA -0.180 62.981 63.100 0.103 0.000 0.810 199 P CB 1.047 32.778 31.700 0.051 0.000 1.008 200 D N 0.756 121.153 120.400 -0.004 0.000 2.158 200 D HA -0.152 4.480 4.640 -0.014 0.000 0.197 200 D C 1.830 178.123 176.300 -0.013 0.000 0.995 200 D CA 2.024 55.993 54.000 -0.051 0.000 0.846 200 D CB -0.417 40.307 40.800 -0.127 0.000 0.941 200 D HN 0.472 nan 8.370 nan 0.000 0.456 201 S N -1.012 114.682 115.700 -0.010 0.000 2.496 201 S HA 0.041 4.502 4.470 -0.014 0.000 0.224 201 S C 0.795 175.395 174.600 -0.001 0.000 0.996 201 S CA 0.202 58.393 58.200 -0.016 0.000 0.927 201 S CB 0.299 63.488 63.200 -0.018 0.000 0.774 201 S HN -0.038 nan 8.310 nan 0.000 0.524 202 K N 1.408 121.825 120.400 0.029 0.000 3.394 202 K HA 0.557 4.869 4.320 -0.014 0.000 0.166 202 K C -0.460 176.181 176.600 0.068 0.000 1.063 202 K CA 0.196 56.505 56.287 0.037 0.000 0.764 202 K CB 0.989 33.508 32.500 0.031 0.000 0.870 202 K HN 0.331 nan 8.250 nan 0.000 0.556 203 A N 0.218 123.100 122.820 0.103 0.000 2.366 203 A HA 0.568 4.880 4.320 -0.014 0.000 0.249 203 A C -0.362 177.253 177.584 0.052 0.000 1.084 203 A CA -0.410 51.710 52.037 0.138 0.000 0.794 203 A CB 0.782 19.957 19.000 0.292 0.000 1.034 203 A HN 0.296 nan 8.150 nan 0.000 0.491 204 V N 0.685 120.595 119.914 -0.007 0.000 2.588 204 V HA 0.698 4.810 4.120 -0.014 0.000 0.304 204 V C 0.032 176.067 176.094 -0.098 0.000 1.042 204 V CA -0.042 62.239 62.300 -0.031 0.000 0.877 204 V CB 1.440 33.250 31.823 -0.022 0.000 0.996 204 V HN 1.513 nan 8.190 nan 0.000 0.425 205 A N 6.584 129.362 122.820 -0.070 0.000 2.253 205 A HA 0.724 5.036 4.320 -0.014 0.000 0.316 205 A C -0.521 177.006 177.584 -0.094 0.000 1.327 205 A CA -0.423 51.554 52.037 -0.100 0.000 0.917 205 A CB 0.783 19.753 19.000 -0.049 0.000 1.162 205 A HN 1.051 nan 8.150 nan 0.000 0.535 206 V N 4.397 124.247 119.914 -0.107 0.000 2.432 206 V HA 0.238 4.349 4.120 -0.014 0.000 0.275 206 V C -0.211 175.808 176.094 -0.124 0.000 1.043 206 V CA -0.181 62.044 62.300 -0.124 0.000 0.925 206 V CB 0.849 32.600 31.823 -0.121 0.000 0.985 206 V HN 0.707 nan 8.190 nan 0.000 0.466 207 I N 5.474 125.946 120.570 -0.162 0.000 2.353 207 I HA 0.396 4.558 4.170 -0.014 0.000 0.293 207 I C 0.352 176.382 176.117 -0.146 0.000 0.992 207 I CA 0.140 61.361 61.300 -0.133 0.000 1.268 207 I CB 0.605 38.541 38.000 -0.107 0.000 1.387 207 I HN 0.559 nan 8.210 nan 0.000 0.478 208 H N 5.356 124.395 119.070 -0.051 0.000 2.621 208 H HA 0.425 4.972 4.556 -0.014 0.000 0.360 208 H C -1.585 173.818 175.328 0.125 0.000 1.163 208 H CA -0.676 55.387 56.048 0.026 0.000 1.194 208 H CB 2.499 32.260 29.762 -0.001 0.000 1.649 208 H HN 0.558 nan 8.280 nan 0.000 0.532 209 Y N -0.408 119.961 120.300 0.115 0.000 2.298 209 Y HA 0.316 4.857 4.550 -0.014 0.000 0.322 209 Y C 0.485 176.434 175.900 0.081 0.000 1.138 209 Y CA 0.365 58.508 58.100 0.071 0.000 1.127 209 Y CB 0.930 39.407 38.460 0.028 0.000 1.178 209 Y HN 0.972 nan 8.280 nan 0.000 0.428 210 G N 2.815 111.489 108.800 -0.209 0.000 2.159 210 G HA2 -0.003 3.949 3.960 -0.014 0.000 0.256 210 G HA3 -0.003 3.949 3.960 -0.014 0.000 0.256 210 G C 0.888 175.798 174.900 0.016 0.000 0.977 210 G CA 0.545 45.563 45.100 -0.136 0.000 0.652 210 G HN 2.123 nan 8.290 nan 0.000 0.531 211 G N -2.749 106.097 108.800 0.076 0.000 2.130 211 G HA2 0.155 4.107 3.960 -0.014 0.000 0.216 211 G HA3 0.155 4.107 3.960 -0.014 0.000 0.216 211 G C 0.082 175.082 174.900 0.167 0.000 0.999 211 G CA 0.443 45.603 45.100 0.099 0.000 0.686 211 G HN 1.730 nan 8.290 nan 0.000 0.515 212 V N 0.137 120.183 119.914 0.220 0.000 2.851 212 V HA 0.517 4.628 4.120 -0.014 0.000 0.307 212 V C -2.354 173.812 176.094 0.120 0.000 1.129 212 V CA -1.597 60.816 62.300 0.189 0.000 0.932 212 V CB 2.729 34.612 31.823 0.100 0.000 1.024 212 V HN 0.072 nan 8.190 nan 0.000 0.426 213 P HA 0.185 nan 4.420 nan 0.000 0.266 213 P C 0.488 177.702 177.300 -0.143 0.000 1.195 213 P CA 0.351 63.210 63.100 -0.403 0.000 0.768 213 P CB 0.612 32.085 31.700 -0.378 0.000 0.838 214 T N -2.426 112.054 114.554 -0.122 0.000 2.980 214 T HA 0.251 4.592 4.350 -0.014 0.000 0.252 214 T C 0.157 174.825 174.700 -0.053 0.000 0.962 214 T CA 0.142 62.216 62.100 -0.043 0.000 0.932 214 T CB 0.222 69.098 68.868 0.014 0.000 1.188 214 T HN 0.286 nan 8.240 nan 0.000 0.500 215 D N -0.374 119.981 120.400 -0.074 0.000 2.677 215 D HA 0.655 5.287 4.640 -0.014 0.000 0.298 215 D C -1.717 174.543 176.300 -0.066 0.000 1.250 215 D CA -0.369 53.600 54.000 -0.051 0.000 0.888 215 D CB 2.562 43.350 40.800 -0.020 0.000 1.397 215 D HN 0.073 nan 8.370 nan 0.000 0.461 216 V N 0.127 120.015 119.914 -0.043 0.000 3.087 216 V HA 0.586 4.698 4.120 -0.014 0.000 0.306 216 V C -0.729 175.345 176.094 -0.033 0.000 1.187 216 V CA -0.801 61.471 62.300 -0.047 0.000 0.999 216 V CB 2.232 34.030 31.823 -0.042 0.000 1.049 216 V HN 0.398 nan 8.190 nan 0.000 0.431 217 V N 2.477 122.367 119.914 -0.039 0.000 2.531 217 V HA 0.523 4.634 4.120 -0.014 0.000 0.301 217 V C -0.428 175.694 176.094 0.047 0.000 1.034 217 V CA -0.725 61.559 62.300 -0.027 0.000 0.865 217 V CB 1.921 33.647 31.823 -0.162 0.000 0.995 217 V HN 0.870 nan 8.190 nan 0.000 0.424 218 N N 1.642 120.401 118.700 0.099 0.000 2.508 218 N HA 0.296 5.027 4.740 -0.014 0.000 0.285 218 N C 0.112 175.733 175.510 0.185 0.000 1.144 218 N CA -0.169 52.946 53.050 0.109 0.000 0.978 218 N CB 1.823 40.364 38.487 0.090 0.000 1.180 218 N HN 0.669 nan 8.380 nan 0.000 0.484 219 S N 0.674 116.444 115.700 0.116 0.000 2.546 219 S HA -0.032 4.430 4.470 -0.014 0.000 0.290 219 S C 0.768 175.445 174.600 0.128 0.000 1.290 219 S CA -0.036 58.197 58.200 0.056 0.000 1.069 219 S CB 0.022 63.212 63.200 -0.017 0.000 0.846 219 S HN 0.666 nan 8.310 nan 0.000 0.495 220 W N 3.909 125.240 121.300 0.051 0.000 2.998 220 W HA 0.625 5.276 4.660 -0.016 0.000 0.336 220 W C 0.902 177.430 176.519 0.015 0.000 1.112 220 W CA 0.130 57.496 57.345 0.036 0.000 1.682 220 W CB -0.274 29.214 29.460 0.047 0.000 1.065 220 W HN 0.644 nan 8.180 nan 0.000 0.570 221 A N 0.588 123.097 122.820 -0.519 0.000 2.390 221 A HA 0.562 4.874 4.320 -0.014 0.000 0.225 221 A C 1.832 179.280 177.584 -0.226 0.000 1.232 221 A CA 0.433 52.247 52.037 -0.372 0.000 0.964 221 A CB -0.554 18.095 19.000 -0.585 0.000 1.064 221 A HN 0.846 nan 8.150 nan 0.000 0.525 222 G N 0.060 108.736 108.800 -0.206 0.000 2.273 222 G HA2 -0.192 3.759 3.960 -0.014 0.000 0.280 222 G HA3 -0.192 3.759 3.960 -0.014 0.000 0.280 222 G C -0.289 174.545 174.900 -0.110 0.000 1.047 222 G CA 0.618 45.651 45.100 -0.112 0.000 0.869 222 G HN 0.667 nan 8.290 nan 0.000 0.502 223 D N -0.163 120.145 120.400 -0.152 0.000 2.411 223 D HA 0.354 4.986 4.640 -0.014 0.000 0.239 223 D C 0.906 177.144 176.300 -0.103 0.000 1.307 223 D CA -0.519 53.411 54.000 -0.116 0.000 0.930 223 D CB -0.602 40.124 40.800 -0.122 0.000 1.395 223 D HN 0.818 nan 8.370 nan 0.000 0.536 224 I N 1.929 122.469 120.570 -0.050 0.000 7.474 224 I HA -0.322 3.839 4.170 -0.014 0.000 0.126 224 I C -0.106 176.057 176.117 0.078 0.000 1.805 224 I CA -0.031 61.281 61.300 0.019 0.000 2.128 224 I CB -0.773 37.199 38.000 -0.048 0.000 3.592 224 I HN 0.351 nan 8.210 nan 0.000 0.196 225 L N 6.864 128.143 121.223 0.093 0.000 2.513 225 L HA 0.341 4.672 4.340 -0.014 0.000 0.272 225 L C 0.815 177.797 176.870 0.188 0.000 1.187 225 L CA 0.762 55.610 54.840 0.014 0.000 0.895 225 L CB 0.257 42.321 42.059 0.009 0.000 1.147 225 L HN 0.528 nan 8.230 nan 0.000 0.483 226 R N 2.448 123.050 120.500 0.170 0.000 2.831 226 R HA 0.777 5.108 4.340 -0.014 0.000 0.266 226 R C -0.908 175.523 176.300 0.218 0.000 1.051 226 R CA -0.792 55.444 56.100 0.227 0.000 0.943 226 R CB 1.437 31.895 30.300 0.265 0.000 1.228 226 R HN 0.542 nan 8.270 nan 0.000 0.467 227 T N -1.594 113.075 114.554 0.192 0.000 2.626 227 T HA 0.157 4.499 4.350 -0.014 0.000 0.279 227 T C 0.633 175.419 174.700 0.144 0.000 0.983 227 T CA -0.439 61.778 62.100 0.195 0.000 1.059 227 T CB 1.561 70.539 68.868 0.184 0.000 1.396 227 T HN 0.652 nan 8.240 nan 0.000 0.519 228 Q N 0.144 120.009 119.800 0.109 0.000 2.096 228 Q HA -0.145 4.186 4.340 -0.014 0.000 0.208 228 Q C -0.016 176.012 176.000 0.047 0.000 0.993 228 Q CA 1.890 57.726 55.803 0.054 0.000 0.862 228 Q CB -0.050 28.692 28.738 0.008 0.000 0.915 228 Q HN 0.620 nan 8.270 nan 0.000 0.416 229 E N -0.798 119.393 120.200 -0.016 0.000 3.413 229 E HA -0.151 4.191 4.350 -0.014 0.000 0.300 229 E C -0.539 176.048 176.600 -0.022 0.000 0.891 229 E CA 1.158 57.615 56.400 0.095 0.000 1.050 229 E CB -2.006 27.909 29.700 0.357 0.000 1.534 229 E HN 0.489 nan 8.360 nan 0.000 0.436 230 S N -2.324 113.107 115.700 -0.447 0.000 2.656 230 S HA 0.559 5.020 4.470 -0.014 0.000 0.273 230 S C -0.124 173.991 174.600 -0.808 0.000 1.168 230 S CA -0.218 57.724 58.200 -0.429 0.000 0.817 230 S CB 2.288 65.634 63.200 0.244 0.000 1.146 230 S HN 0.148 nan 8.310 nan 0.000 0.475 231 S N 0.335 115.871 115.700 -0.272 0.000 2.552 231 S HA 0.279 4.741 4.470 -0.014 0.000 0.289 231 S C 0.817 175.428 174.600 0.019 0.000 1.304 231 S CA -0.295 57.879 58.200 -0.043 0.000 1.063 231 S CB -1.403 61.994 63.200 0.328 0.000 0.848 231 S HN 1.026 nan 8.310 nan 0.000 0.499 232 c N 3.658 122.271 118.600 0.021 0.000 2.574 232 c HA 0.823 5.385 4.570 -0.014 0.000 0.335 232 c C 0.460 174.677 174.090 0.211 0.000 1.493 232 c CA -0.884 55.521 56.329 0.127 0.000 2.217 232 c CB -0.154 42.419 42.510 0.105 0.000 2.056 232 c HN 0.761 nan 8.230 nan 0.000 0.607 233 T N 0.384 115.100 114.554 0.270 0.000 2.840 233 T HA 0.489 4.830 4.350 -0.014 0.000 0.287 233 T C -0.755 174.146 174.700 0.334 0.000 0.991 233 T CA -0.147 62.119 62.100 0.278 0.000 0.964 233 T CB 0.614 69.618 68.868 0.226 0.000 0.954 233 T HN 0.867 nan 8.240 nan 0.000 0.438 234 c N 4.385 123.139 118.600 0.256 0.000 2.322 234 c HA 0.683 5.244 4.570 -0.014 0.000 0.324 234 c C 0.065 174.272 174.090 0.195 0.000 1.284 234 c CA -0.940 55.515 56.329 0.209 0.000 1.606 234 c CB -0.725 41.867 42.510 0.138 0.000 2.251 234 c HN 0.805 nan 8.230 nan 0.000 0.502 235 I N 2.991 123.691 120.570 0.216 0.000 2.447 235 I HA 0.247 4.408 4.170 -0.014 0.000 0.287 235 I C -0.005 176.157 176.117 0.074 0.000 1.023 235 I CA -0.118 61.278 61.300 0.160 0.000 1.083 235 I CB 1.571 39.680 38.000 0.183 0.000 1.245 235 I HN 0.777 nan 8.210 nan 0.000 0.434 236 Q N 4.636 124.458 119.800 0.036 0.000 2.423 236 Q HA -0.272 4.060 4.340 -0.014 0.000 0.332 236 Q C 1.089 176.919 176.000 -0.284 0.000 1.355 236 Q CA 0.812 56.600 55.803 -0.026 0.000 0.947 236 Q CB -1.167 27.580 28.738 0.016 0.000 1.189 236 Q HN 1.244 nan 8.270 nan 0.000 0.418 237 G N -0.818 107.676 108.800 -0.510 0.000 2.253 237 G HA2 -0.256 3.695 3.960 -0.014 0.000 0.251 237 G HA3 -0.256 3.695 3.960 -0.014 0.000 0.251 237 G C -0.210 174.324 174.900 -0.610 0.000 0.998 237 G CA 0.252 44.586 45.100 -1.277 0.000 0.621 237 G HN 0.473 nan 8.290 nan 0.000 0.524 238 D N 0.396 120.600 120.400 -0.327 0.000 2.192 238 D HA 0.621 5.252 4.640 -0.014 0.000 0.246 238 D C 0.040 176.182 176.300 -0.264 0.000 1.042 238 D CA 0.017 53.829 54.000 -0.313 0.000 0.847 238 D CB 1.604 42.198 40.800 -0.343 0.000 1.186 238 D HN 0.241 nan 8.370 nan 0.000 0.461 239 c N 2.092 120.517 118.600 -0.292 0.000 2.456 239 c HA 0.608 5.169 4.570 -0.014 0.000 0.325 239 c C -0.734 173.278 174.090 -0.130 0.000 1.217 239 c CA -0.815 55.484 56.329 -0.050 0.000 1.687 239 c CB -0.072 42.504 42.510 0.109 0.000 2.270 239 c HN 0.493 nan 8.230 nan 0.000 0.499 240 Y N 0.494 120.951 120.300 0.261 0.000 2.536 240 Y HA 0.768 5.310 4.550 -0.014 0.000 0.347 240 Y C -0.225 175.913 175.900 0.397 0.000 1.000 240 Y CA -0.813 57.415 58.100 0.214 0.000 1.051 240 Y CB 1.077 39.563 38.460 0.045 0.000 1.259 240 Y HN 0.973 nan 8.280 nan 0.000 0.468 241 W N -0.647 120.772 121.300 0.199 0.000 3.059 241 W HA 0.801 5.453 4.660 -0.013 0.000 0.329 241 W C -2.776 173.823 176.519 0.132 0.000 1.246 241 W CA -1.260 56.161 57.345 0.127 0.000 1.190 241 W CB 0.391 29.902 29.460 0.085 0.000 1.423 241 W HN 0.367 nan 8.180 nan 0.000 0.571 242 V N 3.064 123.129 119.914 0.251 0.000 2.628 242 V HA 0.617 4.728 4.120 -0.014 0.000 0.306 242 V C 0.018 176.291 176.094 0.298 0.000 1.045 242 V CA -0.956 61.423 62.300 0.131 0.000 0.905 242 V CB 1.451 33.303 31.823 0.050 0.000 0.997 242 V HN 0.687 nan 8.190 nan 0.000 0.436 243 M N 2.499 122.294 119.600 0.325 0.000 2.591 243 M HA 0.598 5.069 4.480 -0.014 0.000 0.306 243 M C -0.718 175.886 176.300 0.506 0.000 1.190 243 M CA -0.420 55.156 55.300 0.460 0.000 0.889 243 M CB 2.718 35.705 32.600 0.645 0.000 1.728 243 M HN 0.548 nan 8.290 nan 0.000 0.458 244 T N 0.408 115.196 114.554 0.390 0.000 2.893 244 T HA 0.524 4.866 4.350 -0.014 0.000 0.291 244 T C -1.578 173.110 174.700 -0.021 0.000 1.028 244 T CA -0.544 61.733 62.100 0.295 0.000 0.995 244 T CB 1.730 70.737 68.868 0.231 0.000 1.051 244 T HN 0.570 nan 8.240 nan 0.000 0.470 245 D N 0.398 120.623 120.400 -0.292 0.000 2.763 245 D HA 0.610 5.241 4.640 -0.014 0.000 0.235 245 D C -0.049 176.005 176.300 -0.410 0.000 1.334 245 D CA 0.348 53.975 54.000 -0.622 0.000 0.950 245 D CB 1.307 41.102 40.800 -1.676 0.000 1.433 245 D HN 0.950 nan 8.370 nan 0.000 0.580 246 G N 2.863 111.519 108.800 -0.240 0.000 2.320 246 G HA2 0.101 4.052 3.960 -0.014 0.000 0.274 246 G HA3 0.101 4.052 3.960 -0.014 0.000 0.274 246 G C -2.979 171.879 174.900 -0.070 0.000 1.324 246 G CA -0.897 44.106 45.100 -0.161 0.000 0.957 246 G HN 0.378 nan 8.290 nan 0.000 0.481 247 P HA 0.441 nan 4.420 nan 0.000 0.269 247 P C 0.494 177.825 177.300 0.052 0.000 1.215 247 P CA 0.858 63.926 63.100 -0.052 0.000 0.780 247 P CB 1.105 32.719 31.700 -0.143 0.000 0.898 248 A N 1.924 124.761 122.820 0.028 0.000 2.308 248 A HA 0.069 4.381 4.320 -0.014 0.000 0.217 248 A C 0.970 178.515 177.584 -0.065 0.000 1.216 248 A CA 0.506 52.611 52.037 0.112 0.000 0.864 248 A CB -0.573 18.497 19.000 0.117 0.000 0.902 248 A HN 0.462 nan 8.150 nan 0.000 0.499 249 N N 0.309 118.856 118.700 -0.255 0.000 3.189 249 N HA 0.093 4.824 4.740 -0.014 0.000 0.204 249 N C 0.675 175.592 175.510 -0.988 0.000 1.231 249 N CA 0.020 52.857 53.050 -0.354 0.000 1.130 249 N CB -0.487 37.910 38.487 -0.150 0.000 1.393 249 N HN 0.548 nan 8.380 nan 0.000 0.540 250 R N 1.422 121.342 120.500 -0.967 0.000 2.980 250 R HA 0.096 4.427 4.340 -0.014 0.000 0.285 250 R C 0.214 175.581 176.300 -1.554 0.000 1.072 250 R CA -0.223 54.896 56.100 -1.635 0.000 1.203 250 R CB -0.031 29.890 30.300 -0.632 0.000 1.163 250 R HN 0.186 nan 8.270 nan 0.000 0.545 251 Q N -0.266 118.575 119.800 -1.597 0.000 2.348 251 Q HA 0.013 4.344 4.340 -0.014 0.000 0.331 251 Q C -0.397 175.495 176.000 -0.180 0.000 1.099 251 Q CA 1.203 56.673 55.803 -0.555 0.000 1.021 251 Q CB 0.934 29.567 28.738 -0.174 0.000 1.166 251 Q HN 0.675 nan 8.270 nan 0.000 0.393 252 A N 3.313 126.168 122.820 0.057 0.000 2.486 252 A HA 0.638 4.950 4.320 -0.014 0.000 0.277 252 A C -1.028 176.217 177.584 -0.564 0.000 1.282 252 A CA -0.587 51.382 52.037 -0.115 0.000 0.784 252 A CB 1.416 20.457 19.000 0.069 0.000 1.350 252 A HN 0.684 nan 8.150 nan 0.000 0.454 253 Q N -0.816 118.590 119.800 -0.657 0.000 2.345 253 Q HA 0.639 4.971 4.340 -0.014 0.000 0.268 253 Q C -2.052 173.550 176.000 -0.663 0.000 1.054 253 Q CA -0.368 55.034 55.803 -0.668 0.000 0.835 253 Q CB 2.219 31.001 28.738 0.073 0.000 1.339 253 Q HN 0.630 nan 8.270 nan 0.000 0.447 254 Y N -0.598 119.854 120.300 0.254 0.000 2.492 254 Y HA 0.668 5.208 4.550 -0.017 0.000 0.346 254 Y C -0.389 175.469 175.900 -0.071 0.000 0.997 254 Y CA -1.118 57.075 58.100 0.155 0.000 1.025 254 Y CB 1.808 40.275 38.460 0.012 0.000 1.263 254 Y HN 0.359 nan 8.280 nan 0.000 0.454 255 R N 2.042 122.520 120.500 -0.037 0.000 2.808 255 R HA 0.686 5.017 4.340 -0.014 0.000 0.272 255 R C -1.636 174.433 176.300 -0.386 0.000 0.995 255 R CA -1.115 54.750 56.100 -0.391 0.000 0.917 255 R CB 2.399 32.199 30.300 -0.835 0.000 1.217 255 R HN 0.479 nan 8.270 nan 0.000 0.471 256 I N 2.018 122.275 120.570 -0.522 0.000 2.377 256 I HA 0.345 4.507 4.170 -0.014 0.000 0.293 256 I C -0.587 175.099 176.117 -0.717 0.000 0.987 256 I CA -0.783 60.249 61.300 -0.446 0.000 1.185 256 I CB 0.918 38.748 38.000 -0.282 0.000 1.341 256 I HN 0.520 nan 8.210 nan 0.000 0.455 257 Y N 4.284 124.137 120.300 -0.745 0.000 2.429 257 Y HA 0.488 5.030 4.550 -0.013 0.000 0.342 257 Y C 0.309 175.663 175.900 -0.911 0.000 1.004 257 Y CA -0.564 56.919 58.100 -1.028 0.000 1.075 257 Y CB 2.286 39.664 38.460 -1.803 0.000 1.214 257 Y HN 0.426 nan 8.280 nan 0.000 0.455 258 K N 2.249 122.394 120.400 -0.426 0.000 2.397 258 K HA 0.895 5.207 4.320 -0.014 0.000 0.253 258 K C -1.708 174.786 176.600 -0.177 0.000 0.932 258 K CA -0.579 55.498 56.287 -0.350 0.000 0.795 258 K CB 1.398 33.722 32.500 -0.293 0.000 1.159 258 K HN 0.764 nan 8.250 nan 0.000 0.424 259 A N 2.965 125.731 122.820 -0.091 0.000 2.556 259 A HA 0.522 4.833 4.320 -0.014 0.000 0.294 259 A C -1.663 175.842 177.584 -0.132 0.000 1.091 259 A CA -0.881 51.151 52.037 -0.009 0.000 0.704 259 A CB 1.690 20.818 19.000 0.212 0.000 1.300 259 A HN 0.777 nan 8.150 nan 0.000 0.406 260 N N 0.658 119.263 118.700 -0.159 0.000 2.430 260 N HA 0.273 5.005 4.740 -0.014 0.000 0.290 260 N C -0.847 174.480 175.510 -0.305 0.000 1.063 260 N CA -0.104 52.815 53.050 -0.218 0.000 0.883 260 N CB 1.432 39.816 38.487 -0.171 0.000 1.465 260 N HN 0.736 nan 8.380 nan 0.000 0.493 261 Q N 2.021 121.490 119.800 -0.553 0.000 2.494 261 Q HA -0.220 4.112 4.340 -0.014 0.000 0.272 261 Q C 0.745 176.119 176.000 -1.044 0.000 1.145 261 Q CA 1.052 56.188 55.803 -1.112 0.000 0.943 261 Q CB -1.630 26.867 28.738 -0.400 0.000 1.338 261 Q HN 1.102 nan 8.270 nan 0.000 0.492 262 G N -0.609 107.749 108.800 -0.736 0.000 2.179 262 G HA2 -0.319 3.633 3.960 -0.014 0.000 0.260 262 G HA3 -0.319 3.633 3.960 -0.014 0.000 0.260 262 G C -0.069 174.758 174.900 -0.123 0.000 0.977 262 G CA 0.305 45.245 45.100 -0.266 0.000 0.641 262 G HN 0.158 nan 8.290 nan 0.000 0.533 263 R N 0.010 120.428 120.500 -0.137 0.000 2.255 263 R HA 0.549 4.881 4.340 -0.014 0.000 0.326 263 R C 0.083 176.367 176.300 -0.027 0.000 0.986 263 R CA -1.047 55.016 56.100 -0.063 0.000 0.847 263 R CB 1.011 31.271 30.300 -0.066 0.000 1.111 263 R HN 0.180 nan 8.270 nan 0.000 0.452 264 I N 4.333 124.914 120.570 0.019 0.000 2.618 264 I HA -0.053 4.108 4.170 -0.014 0.000 0.284 264 I C 1.653 177.769 176.117 -0.002 0.000 1.146 264 I CA 0.526 61.852 61.300 0.044 0.000 1.425 264 I CB 0.352 38.398 38.000 0.077 0.000 1.383 264 I HN 0.625 nan 8.210 nan 0.000 0.562 265 I N 2.906 123.457 120.570 -0.030 0.000 3.994 265 I HA 0.701 4.862 4.170 -0.014 0.000 0.323 265 I C 0.342 176.422 176.117 -0.061 0.000 1.501 265 I CA -0.151 61.121 61.300 -0.047 0.000 1.112 265 I CB 0.229 38.191 38.000 -0.064 0.000 1.254 265 I HN 0.544 nan 8.210 nan 0.000 0.495 266 G N 1.916 110.675 108.800 -0.069 0.000 2.404 266 G HA2 0.501 4.452 3.960 -0.014 0.000 0.298 266 G HA3 0.501 4.452 3.960 -0.014 0.000 0.298 266 G C -1.992 172.799 174.900 -0.182 0.000 1.577 266 G CA -0.499 44.538 45.100 -0.105 0.000 0.847 266 G HN 0.473 nan 8.290 nan 0.000 0.598 267 Q N -0.809 118.838 119.800 -0.255 0.000 2.472 267 Q HA 0.810 5.141 4.340 -0.014 0.000 0.281 267 Q C -1.523 174.244 176.000 -0.389 0.000 0.997 267 Q CA -1.038 54.466 55.803 -0.500 0.000 0.828 267 Q CB 2.209 30.544 28.738 -0.672 0.000 1.443 267 Q HN 0.519 nan 8.270 nan 0.000 0.390 268 T N 1.011 115.294 114.554 -0.452 0.000 2.916 268 T HA 0.365 4.706 4.350 -0.014 0.000 0.305 268 T C -1.490 173.010 174.700 -0.333 0.000 1.119 268 T CA -0.776 61.156 62.100 -0.280 0.000 1.008 268 T CB 1.463 70.257 68.868 -0.122 0.000 1.129 268 T HN 0.512 nan 8.240 nan 0.000 0.480 269 D N 1.793 122.062 120.400 -0.218 0.000 2.225 269 D HA 0.387 5.018 4.640 -0.014 0.000 0.248 269 D C -0.416 175.825 176.300 -0.097 0.000 1.096 269 D CA -0.322 53.558 54.000 -0.199 0.000 0.863 269 D CB 1.445 42.161 40.800 -0.139 0.000 1.156 269 D HN 0.219 nan 8.370 nan 0.000 0.450 270 I N 1.404 121.885 120.570 -0.149 0.000 2.304 270 I HA 0.019 4.180 4.170 -0.014 0.000 0.291 270 I C 0.767 176.950 176.117 0.111 0.000 1.018 270 I CA -0.232 60.934 61.300 -0.223 0.000 1.260 270 I CB 1.230 39.009 38.000 -0.369 0.000 1.390 270 I HN 0.078 nan 8.210 nan 0.000 0.475 271 S N 6.602 122.443 115.700 0.235 0.000 2.465 271 S HA 0.484 4.946 4.470 -0.014 0.000 0.279 271 S C -0.598 174.248 174.600 0.410 0.000 1.201 271 S CA -0.098 58.274 58.200 0.286 0.000 1.053 271 S CB -0.078 63.266 63.200 0.239 0.000 0.953 271 S HN 0.379 nan 8.310 nan 0.000 0.488 272 F N 5.690 125.779 119.950 0.231 0.000 2.706 272 F HA 0.394 4.915 4.527 -0.010 0.000 0.365 272 F C -0.655 175.314 175.800 0.282 0.000 1.469 272 F CA -1.244 56.888 58.000 0.218 0.000 1.110 272 F CB 0.123 39.213 39.000 0.150 0.000 1.893 272 F HN 0.491 nan 8.300 nan 0.000 0.573 273 N N 1.812 120.670 118.700 0.263 0.000 2.416 273 N HA 0.399 5.131 4.740 -0.014 0.000 0.271 273 N C 1.247 176.809 175.510 0.086 0.000 1.245 273 N CA 1.354 54.517 53.050 0.189 0.000 0.940 273 N CB 0.945 39.526 38.487 0.157 0.000 1.175 273 N HN 0.820 nan 8.380 nan 0.000 0.483 274 G N 0.810 109.710 108.800 0.167 0.000 2.278 274 G HA2 -0.180 3.771 3.960 -0.014 0.000 0.210 274 G HA3 -0.180 3.771 3.960 -0.014 0.000 0.210 274 G C 0.417 175.258 174.900 -0.098 0.000 1.000 274 G CA -0.161 44.947 45.100 0.012 0.000 0.635 274 G HN 0.823 nan 8.290 nan 0.000 0.495 275 G N -0.655 107.932 108.800 -0.354 0.000 2.462 275 G HA2 0.592 4.543 3.960 -0.014 0.000 0.319 275 G HA3 0.592 4.543 3.960 -0.014 0.000 0.319 275 G C -1.016 173.928 174.900 0.073 0.000 1.171 275 G CA -0.134 44.527 45.100 -0.732 0.000 0.920 275 G HN 0.512 nan 8.290 nan 0.000 0.499 276 H N 0.402 119.563 119.070 0.152 0.000 2.689 276 H HA 0.420 4.966 4.556 -0.015 0.000 0.346 276 H C -1.052 174.287 175.328 0.017 0.000 1.037 276 H CA -0.446 55.738 56.048 0.226 0.000 1.234 276 H CB 1.702 31.706 29.762 0.403 0.000 1.572 276 H HN 0.246 nan 8.280 nan 0.000 0.524 277 I N 4.492 124.640 120.570 -0.704 0.000 2.406 277 I HA 0.277 4.438 4.170 -0.014 0.000 0.290 277 I C -0.472 175.459 176.117 -0.310 0.000 0.999 277 I CA -0.575 60.412 61.300 -0.521 0.000 1.124 277 I CB 1.852 39.413 38.000 -0.733 0.000 1.289 277 I HN 0.432 nan 8.210 nan 0.000 0.441 278 E N 4.428 124.542 120.200 -0.142 0.000 2.383 278 E HA 0.242 4.583 4.350 -0.014 0.000 0.275 278 E C -0.906 175.682 176.600 -0.021 0.000 0.918 278 E CA -0.821 55.558 56.400 -0.034 0.000 0.764 278 E CB 2.037 31.747 29.700 0.017 0.000 1.252 278 E HN 0.538 nan 8.360 nan 0.000 0.449 279 E N 0.134 120.350 120.200 0.028 0.000 2.024 279 E HA -0.225 4.117 4.350 -0.014 0.000 0.171 279 E C -0.492 176.109 176.600 0.001 0.000 1.417 279 E CA 0.219 56.637 56.400 0.029 0.000 0.650 279 E CB -1.560 28.133 29.700 -0.012 0.000 1.044 279 E HN 0.322 nan 8.360 nan 0.000 0.308 280 c N 1.538 120.143 118.600 0.008 0.000 2.657 280 c HA 0.135 4.697 4.570 -0.014 0.000 0.420 280 c C 1.163 175.272 174.090 0.033 0.000 1.323 280 c CA -0.214 56.112 56.329 -0.005 0.000 1.894 280 c CB 0.403 42.902 42.510 -0.018 0.000 2.681 280 c HN 0.432 nan 8.230 nan 0.000 0.613 281 S N 1.875 117.598 115.700 0.039 0.000 2.438 281 S HA 0.525 4.987 4.470 -0.014 0.000 0.316 281 S C -0.323 174.342 174.600 0.109 0.000 1.084 281 S CA -0.491 57.761 58.200 0.087 0.000 1.107 281 S CB 0.492 63.740 63.200 0.080 0.000 0.981 281 S HN 0.856 nan 8.310 nan 0.000 0.466 282 c N 2.876 121.562 118.600 0.143 0.000 2.719 282 c HA 0.952 5.514 4.570 -0.014 0.000 0.327 282 c C -0.853 173.399 174.090 0.270 0.000 1.238 282 c CA -1.022 55.375 56.329 0.114 0.000 1.727 282 c CB 0.608 43.150 42.510 0.053 0.000 2.256 282 c HN 0.972 nan 8.230 nan 0.000 0.489 283 Y N -2.047 118.339 120.300 0.142 0.000 2.677 283 Y HA 0.697 5.239 4.550 -0.014 0.000 0.334 283 Y C -3.458 172.533 175.900 0.152 0.000 1.196 283 Y CA -2.730 55.491 58.100 0.202 0.000 1.059 283 Y CB 0.097 38.750 38.460 0.321 0.000 1.315 283 Y HN 0.374 nan 8.280 nan 0.000 0.455 284 P HA 0.354 nan 4.420 nan 0.000 0.284 284 P C -1.265 176.160 177.300 0.209 0.000 1.253 284 P CA -0.193 62.996 63.100 0.149 0.000 0.800 284 P CB 1.000 32.798 31.700 0.163 0.000 0.961 285 N N 1.785 120.531 118.700 0.078 0.000 2.537 285 N HA 0.129 4.861 4.740 -0.014 0.000 0.281 285 N C -0.919 174.603 175.510 0.020 0.000 1.097 285 N CA -0.165 52.942 53.050 0.094 0.000 0.964 285 N CB 0.651 39.214 38.487 0.127 0.000 1.588 285 N HN 0.312 nan 8.380 nan 0.000 0.511 286 D N 2.965 123.380 120.400 0.025 0.000 2.737 286 D HA -0.181 4.451 4.640 -0.014 0.000 0.233 286 D C 0.798 177.097 176.300 -0.002 0.000 1.155 286 D CA 2.034 56.038 54.000 0.006 0.000 0.667 286 D CB -0.954 39.842 40.800 -0.007 0.000 1.060 286 D HN 1.070 nan 8.370 nan 0.000 0.427 287 G N -0.726 108.076 108.800 0.004 0.000 2.159 287 G HA2 -0.341 3.611 3.960 -0.014 0.000 0.256 287 G HA3 -0.341 3.611 3.960 -0.014 0.000 0.256 287 G C 0.303 175.174 174.900 -0.048 0.000 0.977 287 G CA 0.866 45.962 45.100 -0.007 0.000 0.652 287 G HN 0.503 nan 8.290 nan 0.000 0.531 288 K N -0.798 119.560 120.400 -0.070 0.000 2.400 288 K HA 0.673 4.985 4.320 -0.014 0.000 0.246 288 K C -0.399 176.097 176.600 -0.172 0.000 0.995 288 K CA -0.995 55.211 56.287 -0.135 0.000 0.840 288 K CB 2.831 35.269 32.500 -0.104 0.000 1.293 288 K HN 0.019 nan 8.250 nan 0.000 0.445 289 V N 2.271 122.035 119.914 -0.251 0.000 2.385 289 V HA 0.161 4.272 4.120 -0.014 0.000 0.269 289 V C -0.379 175.568 176.094 -0.246 0.000 1.043 289 V CA -0.349 61.801 62.300 -0.249 0.000 0.906 289 V CB 0.722 32.373 31.823 -0.287 0.000 0.995 289 V HN 0.645 nan 8.190 nan 0.000 0.467 290 E N 3.777 123.738 120.200 -0.398 0.000 2.151 290 E HA 0.527 4.868 4.350 -0.014 0.000 0.275 290 E C -1.165 175.173 176.600 -0.436 0.000 0.936 290 E CA -0.453 55.693 56.400 -0.424 0.000 0.777 290 E CB 1.693 31.023 29.700 -0.615 0.000 1.108 290 E HN 0.692 nan 8.360 nan 0.000 0.401 291 c N 2.161 120.679 118.600 -0.137 0.000 2.707 291 c HA 0.640 5.201 4.570 -0.014 0.000 0.313 291 c C -0.237 173.863 174.090 0.016 0.000 1.209 291 c CA -0.836 55.463 56.329 -0.050 0.000 1.635 291 c CB 1.190 43.660 42.510 -0.067 0.000 2.206 291 c HN 0.467 nan 8.230 nan 0.000 0.485 292 V N 1.560 121.496 119.914 0.037 0.000 2.407 292 V HA 0.514 4.626 4.120 -0.014 0.000 0.291 292 V C 0.049 176.116 176.094 -0.044 0.000 1.018 292 V CA -0.210 62.090 62.300 0.000 0.000 0.842 292 V CB 0.686 32.538 31.823 0.048 0.000 0.996 292 V HN 1.167 nan 8.190 nan 0.000 0.426 293 c N 3.407 121.949 118.600 -0.096 0.000 2.942 293 c HA 0.794 5.355 4.570 -0.014 0.000 0.353 293 c C 0.231 174.272 174.090 -0.082 0.000 2.933 293 c CA -0.890 55.382 56.329 -0.095 0.000 1.840 293 c CB 1.358 43.785 42.510 -0.138 0.000 2.833 293 c HN 0.927 nan 8.230 nan 0.000 0.440 294 R N 1.046 121.505 120.500 -0.069 0.000 2.532 294 R HA 0.391 4.723 4.340 -0.014 0.000 0.297 294 R C -2.080 174.252 176.300 0.053 0.000 0.984 294 R CA -0.060 56.025 56.100 -0.025 0.000 0.884 294 R CB 1.254 31.516 30.300 -0.064 0.000 1.182 294 R HN 0.850 nan 8.270 nan 0.000 0.442 295 D N 3.530 124.015 120.400 0.141 0.000 2.454 295 D HA 0.213 4.844 4.640 -0.014 0.000 0.225 295 D C 0.199 176.674 176.300 0.291 0.000 1.081 295 D CA -0.266 53.914 54.000 0.300 0.000 0.864 295 D CB 1.461 42.485 40.800 0.373 0.000 1.040 295 D HN 0.841 nan 8.370 nan 0.000 0.517 296 G N 2.769 111.805 108.800 0.394 0.000 3.233 296 G HA2 -0.117 3.834 3.960 -0.014 0.000 0.227 296 G HA3 -0.117 3.834 3.960 -0.014 0.000 0.227 296 G C 0.689 175.683 174.900 0.156 0.000 1.175 296 G CA -0.288 44.932 45.100 0.201 0.000 0.781 296 G HN 0.454 nan 8.290 nan 0.000 0.542 297 W N 0.271 121.515 121.300 -0.094 0.000 2.768 297 W HA 0.245 4.900 4.660 -0.009 0.000 0.302 297 W C 1.735 178.231 176.519 -0.038 0.000 1.080 297 W CA 1.586 58.827 57.345 -0.175 0.000 1.611 297 W CB -0.028 29.294 29.460 -0.231 0.000 1.179 297 W HN 0.030 nan 8.180 nan 0.000 0.512 298 T N -0.713 113.882 114.554 0.069 0.000 3.046 298 T HA 0.309 4.650 4.350 -0.014 0.000 0.270 298 T C 0.257 174.929 174.700 -0.046 0.000 0.920 298 T CA 0.436 62.469 62.100 -0.111 0.000 0.874 298 T CB -0.562 68.047 68.868 -0.431 0.000 1.214 298 T HN 0.074 nan 8.240 nan 0.000 0.536 299 G N 0.584 109.405 108.800 0.034 0.000 2.400 299 G HA2 0.453 4.404 3.960 -0.014 0.000 0.301 299 G HA3 0.453 4.404 3.960 -0.014 0.000 0.301 299 G C 0.917 175.868 174.900 0.086 0.000 1.154 299 G CA 0.225 45.354 45.100 0.048 0.000 0.852 299 G HN 0.269 nan 8.290 nan 0.000 0.511 300 T N -1.395 113.198 114.554 0.065 0.000 3.040 300 T HA 0.090 4.432 4.350 -0.014 0.000 0.250 300 T C 0.678 175.330 174.700 -0.079 0.000 1.058 300 T CA -0.254 61.834 62.100 -0.020 0.000 0.988 300 T CB -0.145 68.667 68.868 -0.093 0.000 0.993 300 T HN 0.528 nan 8.240 nan 0.000 0.519 301 N N 1.368 120.101 118.700 0.055 0.000 2.466 301 N HA 0.334 5.066 4.740 -0.014 0.000 0.294 301 N C -0.887 174.769 175.510 0.243 0.000 1.129 301 N CA -0.911 52.201 53.050 0.104 0.000 0.931 301 N CB 1.063 39.716 38.487 0.278 0.000 1.193 301 N HN 0.195 nan 8.380 nan 0.000 0.500 302 R N 0.456 121.048 120.500 0.154 0.000 2.357 302 R HA 0.385 4.716 4.340 -0.014 0.000 0.296 302 R C -2.217 174.090 176.300 0.013 0.000 1.052 302 R CA -1.463 54.691 56.100 0.090 0.000 0.988 302 R CB 0.631 30.913 30.300 -0.031 0.000 1.025 302 R HN 0.438 nan 8.270 nan 0.000 0.469 303 P HA 0.074 nan 4.420 nan 0.000 0.272 303 P C -0.853 176.226 177.300 -0.368 0.000 1.223 303 P CA -0.173 62.574 63.100 -0.589 0.000 0.784 303 P CB 0.784 32.179 31.700 -0.508 0.000 0.923 304 V N 3.175 122.846 119.914 -0.405 0.000 2.841 304 V HA 0.603 4.714 4.120 -0.014 0.000 0.310 304 V C -0.286 175.631 176.094 -0.295 0.000 1.090 304 V CA -0.645 61.471 62.300 -0.306 0.000 0.930 304 V CB 1.848 33.440 31.823 -0.385 0.000 1.014 304 V HN 0.413 nan 8.190 nan 0.000 0.425 305 L N 2.634 123.742 121.223 -0.192 0.000 2.482 305 L HA 0.911 5.243 4.340 -0.014 0.000 0.263 305 L C -1.635 175.202 176.870 -0.054 0.000 0.957 305 L CA -0.704 54.042 54.840 -0.156 0.000 0.836 305 L CB 2.310 44.212 42.059 -0.262 0.000 1.324 305 L HN 0.325 nan 8.230 nan 0.000 0.406 306 V N 4.589 124.505 119.914 0.005 0.000 2.357 306 V HA 0.479 4.590 4.120 -0.014 0.000 0.284 306 V C 0.162 176.245 176.094 -0.017 0.000 1.018 306 V CA -0.146 62.160 62.300 0.010 0.000 0.841 306 V CB 1.425 33.292 31.823 0.073 0.000 0.991 306 V HN 0.602 nan 8.190 nan 0.000 0.437 307 I N 3.842 124.359 120.570 -0.089 0.000 2.339 307 I HA 0.421 4.582 4.170 -0.014 0.000 0.290 307 I C 0.606 176.608 176.117 -0.192 0.000 0.994 307 I CA 0.158 61.387 61.300 -0.119 0.000 1.191 307 I CB 1.668 39.555 38.000 -0.188 0.000 1.343 307 I HN 0.528 nan 8.210 nan 0.000 0.458 311 D N 0.926 121.353 120.400 0.045 0.000 2.371 311 D HA 0.121 4.752 4.640 -0.014 0.000 0.221 311 D C 1.058 177.373 176.300 0.025 0.000 0.986 311 D CA 0.322 54.341 54.000 0.031 0.000 0.899 311 D CB 0.050 40.849 40.800 -0.000 0.000 0.902 311 D HN 0.025 nan 8.370 nan 0.000 0.530 312 L N -0.587 120.655 121.223 0.032 0.000 4.339 312 L HA -0.185 4.146 4.340 -0.014 0.000 0.405 312 L C 0.199 177.093 176.870 0.040 0.000 0.854 312 L CA 0.873 55.731 54.840 0.029 0.000 1.908 312 L CB -2.397 39.664 42.059 0.004 0.000 1.652 312 L HN 0.358 nan 8.230 nan 0.000 0.560 313 S N -0.146 115.547 115.700 -0.011 0.000 2.603 313 S HA 0.702 5.164 4.470 -0.014 0.000 0.268 313 S C -0.239 174.345 174.600 -0.027 0.000 1.317 313 S CA 0.340 58.491 58.200 -0.083 0.000 1.012 313 S CB 1.848 64.980 63.200 -0.113 0.000 0.926 313 S HN 0.603 nan 8.310 nan 0.000 0.539 314 Y N -1.329 118.922 120.300 -0.082 0.000 2.840 314 Y HA 0.783 5.323 4.550 -0.016 0.000 0.324 314 Y C -0.805 175.045 175.900 -0.082 0.000 1.378 314 Y CA -1.590 56.452 58.100 -0.096 0.000 1.077 314 Y CB 1.101 39.487 38.460 -0.123 0.000 1.361 314 Y HN 0.825 nan 8.280 nan 0.000 0.459 315 R N 1.574 122.203 120.500 0.216 0.000 2.510 315 R HA 0.680 5.012 4.340 -0.014 0.000 0.294 315 R C -2.490 173.868 176.300 0.097 0.000 1.056 315 R CA -0.716 55.449 56.100 0.108 0.000 0.918 315 R CB 2.079 32.401 30.300 0.037 0.000 1.187 315 R HN 0.845 nan 8.270 nan 0.000 0.437 316 V N 4.246 124.196 119.914 0.059 0.000 2.581 316 V HA 0.990 5.102 4.120 -0.014 0.000 0.303 316 V C -0.196 175.781 176.094 -0.195 0.000 1.041 316 V CA 0.441 62.593 62.300 -0.247 0.000 0.907 316 V CB 1.600 33.100 31.823 -0.538 0.000 0.994 316 V HN 0.978 nan 8.190 nan 0.000 0.442 317 G N 4.279 112.902 108.800 -0.295 0.000 2.435 317 G HA2 0.405 4.356 3.960 -0.014 0.000 0.296 317 G HA3 0.405 4.356 3.960 -0.014 0.000 0.296 317 G C -2.177 172.631 174.900 -0.153 0.000 1.240 317 G CA -0.461 44.627 45.100 -0.020 0.000 0.872 317 G HN 0.565 nan 8.290 nan 0.000 0.480 318 Y N -0.747 119.543 120.300 -0.017 0.000 2.602 318 Y HA 0.617 5.159 4.550 -0.014 0.000 0.342 318 Y C 0.526 176.326 175.900 -0.166 0.000 1.029 318 Y CA -0.793 57.281 58.100 -0.043 0.000 1.080 318 Y CB 2.109 40.586 38.460 0.029 0.000 1.284 318 Y HN 0.400 nan 8.280 nan 0.000 0.485 319 L N 2.297 123.508 121.223 -0.021 0.000 2.562 319 L HA -0.095 4.237 4.340 -0.014 0.000 0.271 319 L C 0.647 177.483 176.870 -0.058 0.000 1.167 319 L CA -0.058 54.683 54.840 -0.164 0.000 0.917 319 L CB 0.233 42.232 42.059 -0.100 0.000 1.187 319 L HN 0.995 nan 8.230 nan 0.000 0.482 320 c N 3.352 121.874 118.600 -0.129 0.000 2.401 320 c HA -0.184 4.377 4.570 -0.014 0.000 0.276 320 c C 1.811 175.907 174.090 0.011 0.000 1.233 320 c CA 0.302 56.602 56.329 -0.049 0.000 1.753 320 c CB -1.175 41.296 42.510 -0.065 0.000 2.029 320 c HN 0.932 nan 8.230 nan 0.000 0.478 321 A N 0.795 123.625 122.820 0.016 0.000 2.622 321 A HA 0.271 4.582 4.320 -0.014 0.000 0.236 321 A C 1.341 178.998 177.584 0.123 0.000 1.003 321 A CA 0.971 53.040 52.037 0.053 0.000 0.781 321 A CB -0.071 18.952 19.000 0.039 0.000 0.902 321 A HN 0.824 nan 8.150 nan 0.000 0.496 322 G N 1.567 110.440 108.800 0.121 0.000 3.379 322 G HA2 0.418 4.369 3.960 -0.014 0.000 0.253 322 G HA3 0.418 4.369 3.960 -0.014 0.000 0.253 322 G C 0.131 175.250 174.900 0.365 0.000 1.262 322 G CA -0.102 45.124 45.100 0.211 0.000 0.959 322 G HN 0.643 nan 8.290 nan 0.000 0.524 323 I N 1.801 122.495 120.570 0.207 0.000 2.418 323 I HA 0.271 4.432 4.170 -0.014 0.000 0.287 323 I C -2.283 173.687 176.117 -0.244 0.000 1.008 323 I CA -2.506 58.797 61.300 0.004 0.000 1.104 323 I CB 3.087 41.070 38.000 -0.028 0.000 1.264 323 I HN -0.076 nan 8.210 nan 0.000 0.438 324 P HA 0.083 nan 4.420 nan 0.000 0.276 324 P C 0.164 177.227 177.300 -0.396 0.000 1.253 324 P CA -0.185 62.415 63.100 -0.833 0.000 0.766 324 P CB 1.156 32.075 31.700 -1.302 0.000 0.845 325 S N 0.779 116.315 115.700 -0.274 0.000 2.575 325 S HA 0.172 4.634 4.470 -0.014 0.000 0.237 325 S C 0.267 174.762 174.600 -0.176 0.000 0.975 325 S CA -0.384 57.684 58.200 -0.220 0.000 0.960 325 S CB -0.250 62.822 63.200 -0.213 0.000 0.822 325 S HN 0.313 nan 8.310 nan 0.000 0.472 326 D N 1.212 121.522 120.400 -0.150 0.000 2.487 326 D HA 0.629 5.260 4.640 -0.014 0.000 0.262 326 D C -0.921 175.346 176.300 -0.056 0.000 1.130 326 D CA -0.029 53.921 54.000 -0.083 0.000 1.038 326 D CB 2.168 42.939 40.800 -0.048 0.000 1.142 326 D HN 0.149 nan 8.370 nan 0.000 0.575 327 T N 1.881 116.436 114.554 0.002 0.000 3.071 327 T HA 0.405 4.747 4.350 -0.014 0.000 0.311 327 T C -2.542 172.225 174.700 0.112 0.000 1.042 327 T CA -0.941 61.190 62.100 0.051 0.000 1.028 327 T CB 2.184 71.103 68.868 0.086 0.000 1.068 327 T HN 0.262 nan 8.240 nan 0.000 0.451 328 P HA 0.520 nan 4.420 nan 0.000 0.274 328 P C -0.674 176.648 177.300 0.036 0.000 1.256 328 P CA -0.521 62.631 63.100 0.086 0.000 0.795 328 P CB 1.163 32.925 31.700 0.104 0.000 1.038 329 R N -1.310 119.192 120.500 0.003 0.000 2.756 329 R HA 0.758 5.090 4.340 -0.014 0.000 0.273 329 R C -0.475 175.807 176.300 -0.029 0.000 1.030 329 R CA -1.077 54.998 56.100 -0.041 0.000 0.887 329 R CB 0.050 30.275 30.300 -0.124 0.000 1.274 329 R HN 0.473 nan 8.270 nan 0.000 0.461 330 G N -0.198 108.579 108.800 -0.038 0.000 2.795 330 G HA2 0.409 4.360 3.960 -0.014 0.000 0.267 330 G HA3 0.409 4.360 3.960 -0.014 0.000 0.267 330 G C -0.903 173.984 174.900 -0.022 0.000 1.362 330 G CA -0.931 44.166 45.100 -0.005 0.000 1.048 330 G HN 0.571 nan 8.290 nan 0.000 0.547 331 E N -0.346 119.858 120.200 0.007 0.000 2.422 331 E HA 0.039 4.381 4.350 -0.014 0.000 0.260 331 E C 0.267 176.879 176.600 0.020 0.000 1.108 331 E CA -0.227 56.176 56.400 0.005 0.000 0.943 331 E CB 0.847 30.557 29.700 0.017 0.000 0.961 331 E HN 0.343 nan 8.360 nan 0.000 0.443 332 D N 0.916 121.320 120.400 0.008 0.000 2.162 332 D HA -0.091 4.541 4.640 -0.014 0.000 0.203 332 D C 1.690 178.044 176.300 0.090 0.000 0.967 332 D CA 1.187 55.208 54.000 0.034 0.000 0.840 332 D CB -0.260 40.540 40.800 0.001 0.000 0.972 332 D HN 0.357 nan 8.370 nan 0.000 0.482 333 T N 1.290 115.876 114.554 0.054 0.000 2.759 333 T HA -0.130 4.211 4.350 -0.014 0.000 0.269 333 T C 1.220 175.953 174.700 0.056 0.000 1.042 333 T CA 1.057 63.185 62.100 0.046 0.000 1.140 333 T CB 0.004 68.887 68.868 0.025 0.000 0.864 333 T HN 0.199 nan 8.240 nan 0.000 0.455 341 S N -2.259 113.376 115.700 -0.109 0.000 2.602 341 S HA 0.342 4.803 4.470 -0.014 0.000 0.301 341 S C 0.103 174.693 174.600 -0.017 0.000 1.091 341 S CA 0.116 58.259 58.200 -0.095 0.000 0.895 341 S CB 0.370 63.470 63.200 -0.166 0.000 1.090 341 S HN 1.301 nan 8.310 nan 0.000 0.449 342 c N 3.268 121.868 118.600 0.000 0.000 2.696 342 c HA 0.276 4.837 4.570 -0.014 0.000 0.264 342 c C 2.060 176.217 174.090 0.111 0.000 1.288 342 c CA 0.461 56.807 56.329 0.028 0.000 1.717 342 c CB -1.366 41.133 42.510 -0.019 0.000 1.893 342 c HN 0.889 nan 8.230 nan 0.000 0.577 343 T N -0.331 114.284 114.554 0.102 0.000 3.026 343 T HA 0.119 4.460 4.350 -0.014 0.000 0.245 343 T C 0.678 175.498 174.700 0.200 0.000 1.004 343 T CA 0.692 62.886 62.100 0.156 0.000 1.069 343 T CB 0.271 69.178 68.868 0.065 0.000 1.005 343 T HN 0.388 nan 8.240 nan 0.000 0.472 344 S N 1.698 117.374 115.700 -0.039 0.000 2.632 344 S HA 0.570 5.031 4.470 -0.014 0.000 0.289 344 S C -2.869 171.203 174.600 -0.879 0.000 1.115 344 S CA -1.332 56.698 58.200 -0.283 0.000 0.889 344 S CB 2.193 65.268 63.200 -0.208 0.000 1.116 344 S HN 0.079 nan 8.310 nan 0.000 0.486 345 P HA 0.294 nan 4.420 nan 0.000 0.275 345 P C -1.248 175.772 177.300 -0.465 0.000 1.227 345 P CA -0.220 62.290 63.100 -0.983 0.000 0.781 345 P CB 0.445 31.845 31.700 -0.500 0.000 0.906 346 M N 1.282 120.724 119.600 -0.265 0.000 2.530 346 M HA 0.601 5.073 4.480 -0.014 0.000 0.307 346 M C 0.617 176.975 176.300 0.098 0.000 1.161 346 M CA -0.091 55.130 55.300 -0.131 0.000 0.903 346 M CB 1.565 33.985 32.600 -0.300 0.000 1.711 346 M HN 0.796 nan 8.290 nan 0.000 0.451 350 Q N 1.017 120.839 119.800 0.037 0.000 2.757 350 Q HA 0.013 4.345 4.340 -0.014 0.000 0.366 350 Q C 1.264 177.315 176.000 0.084 0.000 1.083 350 Q CA 1.088 56.928 55.803 0.062 0.000 1.146 350 Q CB 0.121 28.895 28.738 0.059 0.000 1.060 350 Q HN 0.430 nan 8.270 nan 0.000 0.416 351 G N 2.650 111.523 108.800 0.120 0.000 2.508 351 G HA2 -0.147 3.804 3.960 -0.014 0.000 0.212 351 G HA3 -0.147 3.804 3.960 -0.014 0.000 0.212 351 G C 0.681 175.715 174.900 0.224 0.000 1.206 351 G CA 0.113 45.313 45.100 0.166 0.000 0.822 351 G HN 0.560 nan 8.290 nan 0.000 0.550 352 Y N 1.466 121.815 120.300 0.082 0.000 2.905 352 Y HA 0.279 4.820 4.550 -0.015 0.000 0.501 352 Y C 1.307 177.269 175.900 0.105 0.000 0.945 352 Y CA 1.228 59.382 58.100 0.091 0.000 2.115 352 Y CB -0.569 37.938 38.460 0.079 0.000 1.666 352 Y HN 0.619 nan 8.280 nan 0.000 0.709 353 G N -1.622 107.040 108.800 -0.230 0.000 2.356 353 G HA2 0.388 4.340 3.960 -0.014 0.000 0.288 353 G HA3 0.388 4.340 3.960 -0.014 0.000 0.288 353 G C -2.220 172.536 174.900 -0.240 0.000 1.302 353 G CA -0.333 44.663 45.100 -0.174 0.000 0.887 353 G HN 1.099 nan 8.290 nan 0.000 0.521 354 V N -0.334 119.514 119.914 -0.110 0.000 3.000 354 V HA 0.727 4.839 4.120 -0.014 0.000 0.300 354 V C -0.151 175.827 176.094 -0.194 0.000 1.251 354 V CA -0.592 61.670 62.300 -0.063 0.000 0.972 354 V CB 1.838 33.725 31.823 0.107 0.000 1.065 354 V HN 1.164 nan 8.190 nan 0.000 0.431 355 K N 3.307 123.384 120.400 -0.538 0.000 2.436 355 K HA 0.573 4.885 4.320 -0.014 0.000 0.275 355 K C 0.045 176.514 176.600 -0.218 0.000 0.999 355 K CA 0.936 56.911 56.287 -0.520 0.000 0.980 355 K CB 0.718 32.624 32.500 -0.990 0.000 0.919 355 K HN 1.094 nan 8.250 nan 0.000 0.484 356 G N 2.350 111.074 108.800 -0.126 0.000 2.754 356 G HA2 0.627 4.579 3.960 -0.014 0.000 0.291 356 G HA3 0.627 4.579 3.960 -0.014 0.000 0.291 356 G C -1.572 173.313 174.900 -0.026 0.000 1.411 356 G CA -0.937 44.129 45.100 -0.056 0.000 0.813 356 G HN 0.627 nan 8.290 nan 0.000 0.496 357 F N -2.014 117.840 119.950 -0.160 0.000 2.790 357 F HA 0.953 5.472 4.527 -0.013 0.000 0.337 357 F C 0.031 175.730 175.800 -0.168 0.000 1.163 357 F CA -1.148 56.728 58.000 -0.207 0.000 0.997 357 F CB 1.716 40.515 39.000 -0.334 0.000 1.437 357 F HN 1.122 nan 8.300 nan 0.000 0.512 358 G N 0.188 108.961 108.800 -0.045 0.000 2.691 358 G HA2 0.527 4.479 3.960 -0.014 0.000 0.298 358 G HA3 0.527 4.479 3.960 -0.014 0.000 0.298 358 G C -2.515 172.433 174.900 0.080 0.000 1.471 358 G CA -0.835 44.267 45.100 0.003 0.000 0.912 358 G HN 0.614 nan 8.290 nan 0.000 0.553 359 F N 0.946 121.115 119.950 0.365 0.000 2.495 359 F HA 0.632 5.151 4.527 -0.013 0.000 0.327 359 F C 0.719 176.658 175.800 0.231 0.000 1.103 359 F CA -0.938 57.149 58.000 0.144 0.000 0.949 359 F CB 2.452 41.475 39.000 0.039 0.000 1.142 359 F HN 0.376 nan 8.300 nan 0.000 0.457 360 R N 2.220 122.863 120.500 0.237 0.000 2.441 360 R HA 0.324 4.655 4.340 -0.014 0.000 0.284 360 R C -0.963 175.333 176.300 -0.008 0.000 1.070 360 R CA -0.338 55.662 56.100 -0.166 0.000 1.047 360 R CB 0.741 30.422 30.300 -1.032 0.000 1.016 360 R HN 0.603 nan 8.270 nan 0.000 0.477 361 Q N 3.063 122.854 119.800 -0.015 0.000 3.090 361 Q HA 0.201 4.533 4.340 -0.014 0.000 0.241 361 Q C 0.341 176.319 176.000 -0.037 0.000 0.958 361 Q CA 0.191 56.000 55.803 0.010 0.000 0.715 361 Q CB 1.756 30.520 28.738 0.044 0.000 1.298 361 Q HN 1.080 nan 8.270 nan 0.000 0.468 362 G N 2.120 110.876 108.800 -0.072 0.000 2.675 362 G HA2 -0.452 3.499 3.960 -0.014 0.000 0.312 362 G HA3 -0.452 3.499 3.960 -0.014 0.000 0.312 362 G C 0.797 175.660 174.900 -0.061 0.000 1.186 362 G CA 1.112 46.177 45.100 -0.057 0.000 0.965 362 G HN 0.559 nan 8.290 nan 0.000 0.548 363 T N -1.229 113.329 114.554 0.008 0.000 3.014 363 T HA 0.378 4.720 4.350 -0.014 0.000 0.250 363 T C 0.632 175.416 174.700 0.141 0.000 1.060 363 T CA 1.125 63.277 62.100 0.088 0.000 1.040 363 T CB 0.255 69.172 68.868 0.082 0.000 0.971 363 T HN 0.501 nan 8.240 nan 0.000 0.497 364 D N 2.063 122.501 120.400 0.064 0.000 2.398 364 D HA 0.509 5.140 4.640 -0.014 0.000 0.247 364 D C 0.014 176.385 176.300 0.118 0.000 1.227 364 D CA -0.300 53.726 54.000 0.044 0.000 0.980 364 D CB 1.457 42.214 40.800 -0.073 0.000 1.106 364 D HN 0.338 nan 8.370 nan 0.000 0.493 365 V N -3.138 116.822 119.914 0.077 0.000 2.891 365 V HA 0.453 4.564 4.120 -0.014 0.000 0.304 365 V C -1.623 174.533 176.094 0.103 0.000 1.171 365 V CA -1.184 61.239 62.300 0.204 0.000 0.943 365 V CB 1.291 33.324 31.823 0.350 0.000 1.037 365 V HN 0.496 nan 8.190 nan 0.000 0.427 366 W N 5.279 126.729 121.300 0.249 0.000 2.316 366 W HA 0.805 5.456 4.660 -0.014 0.000 0.308 366 W C 0.116 176.695 176.519 0.099 0.000 1.106 366 W CA -0.686 56.803 57.345 0.240 0.000 1.262 366 W CB 1.829 31.557 29.460 0.447 0.000 1.233 366 W HN 0.803 nan 8.180 nan 0.000 0.447 367 M N 3.443 123.157 119.600 0.190 0.000 2.326 367 M HA 0.805 5.277 4.480 -0.014 0.000 0.306 367 M C -0.051 176.016 176.300 -0.389 0.000 1.054 367 M CA -0.634 54.568 55.300 -0.163 0.000 0.922 367 M CB 1.638 34.166 32.600 -0.119 0.000 1.632 367 M HN 0.347 nan 8.290 nan 0.000 0.436 368 G N 2.562 110.815 108.800 -0.911 0.000 2.437 368 G HA2 0.909 4.860 3.960 -0.014 0.000 0.319 368 G HA3 0.909 4.860 3.960 -0.014 0.000 0.319 368 G C -1.043 173.436 174.900 -0.702 0.000 1.158 368 G CA -0.944 43.637 45.100 -0.865 0.000 0.899 368 G HN 1.081 nan 8.290 nan 0.000 0.502 369 R N -1.256 118.620 120.500 -1.041 0.000 2.753 369 R HA 0.488 4.819 4.340 -0.014 0.000 0.272 369 R C -0.639 175.195 176.300 -0.777 0.000 1.034 369 R CA -0.795 54.906 56.100 -0.664 0.000 0.869 369 R CB 0.257 30.324 30.300 -0.388 0.000 1.264 369 R HN 0.686 nan 8.270 nan 0.000 0.481 370 T N -0.593 113.805 114.554 -0.259 0.000 2.899 370 T HA 0.311 4.652 4.350 -0.014 0.000 0.295 370 T C 1.494 176.131 174.700 -0.106 0.000 1.033 370 T CA -0.788 61.276 62.100 -0.060 0.000 1.084 370 T CB 0.679 69.617 68.868 0.117 0.000 0.979 370 T HN 0.549 nan 8.240 nan 0.000 0.532 371 I N 0.965 121.506 120.570 -0.049 0.000 2.193 371 I HA -0.064 4.098 4.170 -0.014 0.000 0.240 371 I C 2.039 178.136 176.117 -0.032 0.000 1.084 371 I CA 0.676 61.946 61.300 -0.051 0.000 1.365 371 I CB -0.442 37.545 38.000 -0.023 0.000 1.064 371 I HN 0.717 nan 8.210 nan 0.000 0.410 372 S N 0.833 116.529 115.700 -0.006 0.000 2.558 372 S HA 0.030 4.491 4.470 -0.014 0.000 0.288 372 S C 1.081 175.687 174.600 0.010 0.000 1.318 372 S CA -0.079 58.124 58.200 0.005 0.000 1.056 372 S CB 0.490 63.706 63.200 0.028 0.000 0.853 372 S HN 0.200 nan 8.310 nan 0.000 0.505 373 R N 2.377 122.880 120.500 0.005 0.000 2.312 373 R HA 0.125 4.456 4.340 -0.014 0.000 0.205 373 R C 1.328 177.644 176.300 0.027 0.000 0.904 373 R CA 0.495 56.593 56.100 -0.003 0.000 1.052 373 R CB 0.062 30.349 30.300 -0.022 0.000 1.014 373 R HN 0.559 nan 8.270 nan 0.000 0.503 374 T N -0.680 113.903 114.554 0.049 0.000 2.978 374 T HA 0.205 4.547 4.350 -0.014 0.000 0.248 374 T C 0.382 175.150 174.700 0.113 0.000 1.018 374 T CA 0.247 62.390 62.100 0.071 0.000 1.026 374 T CB 0.607 69.510 68.868 0.058 0.000 1.032 374 T HN -0.000 nan 8.240 nan 0.000 0.485 375 S N 0.491 116.272 115.700 0.134 0.000 2.709 375 S HA 0.512 4.974 4.470 -0.014 0.000 0.302 375 S C -0.422 174.324 174.600 0.243 0.000 1.127 375 S CA -0.893 57.434 58.200 0.211 0.000 0.905 375 S CB 1.749 65.116 63.200 0.278 0.000 1.151 375 S HN 0.107 nan 8.310 nan 0.000 0.510 376 R N 1.937 122.641 120.500 0.340 0.000 4.071 376 R HA 0.324 4.655 4.340 -0.014 0.000 0.220 376 R C -0.502 176.068 176.300 0.450 0.000 1.614 376 R CA -0.170 56.145 56.100 0.359 0.000 1.505 376 R CB -0.114 30.390 30.300 0.340 0.000 1.384 376 R HN 0.622 nan 8.270 nan 0.000 0.758 377 S N -0.735 115.131 115.700 0.277 0.000 2.549 377 S HA 0.804 5.266 4.470 -0.014 0.000 0.280 377 S C 0.170 174.827 174.600 0.094 0.000 1.109 377 S CA -0.414 57.856 58.200 0.117 0.000 0.905 377 S CB 2.336 65.417 63.200 -0.199 0.000 1.081 377 S HN 0.601 nan 8.310 nan 0.000 0.477 378 G N 0.555 109.409 108.800 0.090 0.000 2.880 378 G HA2 0.125 4.077 3.960 -0.014 0.000 0.617 378 G HA3 0.125 4.077 3.960 -0.014 0.000 0.617 378 G C -1.040 174.026 174.900 0.276 0.000 1.493 378 G CA -0.234 44.942 45.100 0.127 0.000 0.916 378 G HN 1.618 nan 8.290 nan 0.000 0.553 379 F N 0.968 120.988 119.950 0.117 0.000 2.622 379 F HA 0.603 5.121 4.527 -0.014 0.000 0.318 379 F C -0.342 175.546 175.800 0.147 0.000 1.135 379 F CA -0.003 58.081 58.000 0.141 0.000 1.015 379 F CB 1.679 40.805 39.000 0.209 0.000 1.275 379 F HN 1.027 nan 8.300 nan 0.000 0.457 380 E N 6.150 126.072 120.200 -0.463 0.000 2.413 380 E HA 0.599 4.941 4.350 -0.014 0.000 0.277 380 E C -2.012 174.392 176.600 -0.326 0.000 0.958 380 E CA -1.009 55.299 56.400 -0.152 0.000 0.779 380 E CB 3.146 32.805 29.700 -0.068 0.000 1.278 380 E HN 0.686 nan 8.360 nan 0.000 0.456 381 I N 2.206 122.763 120.570 -0.022 0.000 2.545 381 I HA 0.438 4.599 4.170 -0.014 0.000 0.292 381 I C -1.657 174.608 176.117 0.246 0.000 1.040 381 I CA -1.069 60.238 61.300 0.012 0.000 1.068 381 I CB 1.251 39.255 38.000 0.007 0.000 1.251 381 I HN 0.563 nan 8.210 nan 0.000 0.424 382 L N 6.465 127.820 121.223 0.221 0.000 2.354 382 L HA 0.620 4.951 4.340 -0.014 0.000 0.269 382 L C -0.483 176.475 176.870 0.146 0.000 1.005 382 L CA -0.844 54.117 54.840 0.202 0.000 0.819 382 L CB 1.925 44.007 42.059 0.040 0.000 1.311 382 L HN 0.549 nan 8.230 nan 0.000 0.423 383 R N 1.849 122.237 120.500 -0.186 0.000 2.343 383 R HA 0.633 4.965 4.340 -0.014 0.000 0.320 383 R C -1.465 174.658 176.300 -0.295 0.000 0.956 383 R CA -0.542 55.181 56.100 -0.627 0.000 0.836 383 R CB 0.993 30.437 30.300 -1.428 0.000 1.151 383 R HN 0.495 nan 8.270 nan 0.000 0.450 384 I N 4.240 124.698 120.570 -0.187 0.000 2.339 384 I HA 0.228 4.390 4.170 -0.014 0.000 0.290 384 I C 0.045 176.118 176.117 -0.075 0.000 0.994 384 I CA -0.477 60.769 61.300 -0.089 0.000 1.191 384 I CB 1.606 39.591 38.000 -0.026 0.000 1.343 384 I HN 0.505 nan 8.210 nan 0.000 0.458 385 K N 6.155 126.517 120.400 -0.065 0.000 2.451 385 K HA 0.050 4.362 4.320 -0.014 0.000 0.280 385 K C 0.509 177.110 176.600 0.001 0.000 1.020 385 K CA 0.316 56.579 56.287 -0.041 0.000 1.008 385 K CB 0.193 32.673 32.500 -0.034 0.000 0.917 385 K HN 0.647 nan 8.250 nan 0.000 0.478 386 N N 2.183 120.897 118.700 0.024 0.000 2.815 386 N HA -0.206 4.525 4.740 -0.014 0.000 0.247 386 N C 0.906 176.470 175.510 0.091 0.000 1.030 386 N CA 1.156 54.242 53.050 0.061 0.000 0.881 386 N CB -1.502 37.010 38.487 0.041 0.000 1.134 386 N HN 0.878 nan 8.380 nan 0.000 0.582 387 G N -0.283 108.568 108.800 0.084 0.000 2.499 387 G HA2 -0.261 3.691 3.960 -0.014 0.000 0.221 387 G HA3 -0.261 3.691 3.960 -0.014 0.000 0.221 387 G C 1.094 176.085 174.900 0.152 0.000 1.109 387 G CA 1.038 46.195 45.100 0.094 0.000 0.749 387 G HN 0.588 nan 8.290 nan 0.000 0.568 388 W N 1.792 123.108 121.300 0.026 0.000 2.523 388 W HA -0.025 4.628 4.660 -0.010 0.000 0.278 388 W C 1.923 178.467 176.519 0.042 0.000 1.236 388 W CA 1.791 59.163 57.345 0.046 0.000 1.306 388 W CB 0.015 29.512 29.460 0.062 0.000 1.101 388 W HN 0.275 nan 8.180 nan 0.000 0.577 389 T N -2.097 112.593 114.554 0.226 0.000 3.023 389 T HA 0.255 4.597 4.350 -0.014 0.000 0.253 389 T C 0.423 175.156 174.700 0.056 0.000 1.038 389 T CA -0.017 62.165 62.100 0.135 0.000 0.962 389 T CB 0.574 69.555 68.868 0.188 0.000 1.018 389 T HN 0.019 nan 8.240 nan 0.000 0.521 390 Q N 0.047 119.873 119.800 0.045 0.000 2.495 390 Q HA 0.428 4.760 4.340 -0.014 0.000 0.287 390 Q C -0.294 175.712 176.000 0.011 0.000 1.078 390 Q CA -0.682 55.134 55.803 0.022 0.000 0.793 390 Q CB 1.858 30.612 28.738 0.026 0.000 1.459 390 Q HN 0.040 nan 8.270 nan 0.000 0.422 391 T N 0.123 114.676 114.554 -0.002 0.000 3.565 391 T HA 0.029 4.371 4.350 -0.014 0.000 0.248 391 T C 0.316 175.021 174.700 0.009 0.000 1.033 391 T CA 0.082 62.178 62.100 -0.006 0.000 0.952 391 T CB -0.592 68.253 68.868 -0.038 0.000 1.072 391 T HN 0.463 nan 8.240 nan 0.000 0.609 392 S N 1.343 117.053 115.700 0.018 0.000 2.568 392 S HA 0.159 4.620 4.470 -0.014 0.000 0.282 392 S C 0.915 175.531 174.600 0.026 0.000 1.338 392 S CA -0.254 57.958 58.200 0.019 0.000 1.045 392 S CB 0.287 63.499 63.200 0.020 0.000 0.873 392 S HN 0.764 nan 8.310 nan 0.000 0.516 393 K N 2.346 122.758 120.400 0.020 0.000 2.619 393 K HA 0.326 4.637 4.320 -0.014 0.000 0.201 393 K C -0.234 176.371 176.600 0.008 0.000 1.090 393 K CA -0.399 55.901 56.287 0.022 0.000 1.063 393 K CB 0.255 32.776 32.500 0.035 0.000 0.810 393 K HN 0.583 nan 8.250 nan 0.000 0.506 394 E N 2.665 122.865 120.200 0.000 0.000 2.070 394 E HA 0.042 4.384 4.350 -0.014 0.000 0.282 394 E C -0.823 175.764 176.600 -0.021 0.000 1.104 394 E CA -0.190 56.206 56.400 -0.008 0.000 0.876 394 E CB 0.598 30.293 29.700 -0.008 0.000 1.055 394 E HN 0.208 nan 8.360 nan 0.000 0.401 395 Q N 4.942 124.731 119.800 -0.017 0.000 2.337 395 Q HA 0.159 4.491 4.340 -0.014 0.000 0.255 395 Q C 0.673 176.657 176.000 -0.027 0.000 0.997 395 Q CA -0.381 55.407 55.803 -0.026 0.000 0.925 395 Q CB 1.137 29.871 28.738 -0.006 0.000 1.212 395 Q HN 0.685 nan 8.270 nan 0.000 0.436 396 I N 1.295 121.829 120.570 -0.061 0.000 3.462 396 I HA 0.093 4.255 4.170 -0.014 0.000 0.290 396 I C 0.766 176.872 176.117 -0.018 0.000 1.236 396 I CA 1.076 62.346 61.300 -0.050 0.000 1.418 396 I CB -0.076 37.873 38.000 -0.085 0.000 1.102 396 I HN 0.564 nan 8.210 nan 0.000 0.441 400 Q N 3.813 123.800 119.800 0.313 0.000 2.323 400 Q HA 0.496 4.828 4.340 -0.014 0.000 0.271 400 Q C -1.543 174.638 176.000 0.301 0.000 1.048 400 Q CA -0.901 55.092 55.803 0.317 0.000 0.792 400 Q CB 2.244 31.211 28.738 0.380 0.000 1.280 400 Q HN 0.405 nan 8.270 nan 0.000 0.441 401 V N 4.036 124.126 119.914 0.294 0.000 2.539 401 V HA 0.272 4.383 4.120 -0.014 0.000 0.292 401 V C 0.383 176.737 176.094 0.433 0.000 1.045 401 V CA -0.284 62.191 62.300 0.293 0.000 0.945 401 V CB 1.593 33.537 31.823 0.202 0.000 0.993 401 V HN 0.848 nan 8.190 nan 0.000 0.464 402 V N 3.591 123.805 119.914 0.501 0.000 3.539 402 V HA 0.242 4.354 4.120 -0.014 0.000 0.262 402 V C -0.064 176.358 176.094 0.547 0.000 1.381 402 V CA 0.365 63.077 62.300 0.686 0.000 1.060 402 V CB 1.479 33.730 31.823 0.714 0.000 0.842 402 V HN 0.588 nan 8.190 nan 0.000 0.445 403 V N 2.052 122.206 119.914 0.399 0.000 2.655 403 V HA 0.363 4.475 4.120 -0.014 0.000 0.301 403 V C -1.158 175.032 176.094 0.161 0.000 1.082 403 V CA -1.151 61.319 62.300 0.283 0.000 0.899 403 V CB 2.151 34.176 31.823 0.337 0.000 1.014 403 V HN 0.553 nan 8.190 nan 0.000 0.429 404 D N 2.514 122.939 120.400 0.042 0.000 2.360 404 D HA 0.018 4.649 4.640 -0.014 0.000 0.242 404 D C 0.843 177.106 176.300 -0.061 0.000 1.184 404 D CA -0.217 53.769 54.000 -0.023 0.000 0.930 404 D CB 0.535 41.281 40.800 -0.090 0.000 1.161 404 D HN 0.482 nan 8.370 nan 0.000 0.447 405 N N -0.514 118.141 118.700 -0.075 0.000 2.609 405 N HA -0.042 4.690 4.740 -0.014 0.000 0.190 405 N C 0.844 176.226 175.510 -0.213 0.000 1.157 405 N CA -0.022 52.960 53.050 -0.113 0.000 0.918 405 N CB -0.058 38.379 38.487 -0.083 0.000 0.978 405 N HN 0.391 nan 8.380 nan 0.000 0.448 406 L N -0.171 120.908 121.223 -0.239 0.000 2.611 406 L HA 0.205 4.536 4.340 -0.014 0.000 0.229 406 L C -0.245 176.369 176.870 -0.426 0.000 1.137 406 L CA 0.066 54.719 54.840 -0.312 0.000 0.901 406 L CB -0.074 41.833 42.059 -0.253 0.000 1.098 406 L HN 0.105 nan 8.230 nan 0.000 0.456 407 N N -1.032 117.425 118.700 -0.405 0.000 2.235 407 N HA 0.198 4.930 4.740 -0.014 0.000 0.293 407 N C -1.393 173.950 175.510 -0.278 0.000 1.083 407 N CA -0.519 52.309 53.050 -0.371 0.000 0.801 407 N CB 1.606 39.958 38.487 -0.225 0.000 1.559 407 N HN -0.065 nan 8.380 nan 0.000 0.472 408 W N 1.376 122.713 121.300 0.063 0.000 2.216 408 W HA 0.174 4.825 4.660 -0.015 0.000 0.326 408 W C 1.517 178.121 176.519 0.142 0.000 1.319 408 W CA -0.215 57.185 57.345 0.092 0.000 1.213 408 W CB 0.513 30.013 29.460 0.067 0.000 1.171 408 W HN 0.510 nan 8.180 nan 0.000 0.557 409 S N 1.805 117.760 115.700 0.425 0.000 4.400 409 S HA 0.963 5.425 4.470 -0.014 0.000 0.209 409 S C 0.445 175.259 174.600 0.356 0.000 1.056 409 S CA -0.048 58.371 58.200 0.366 0.000 1.814 409 S CB 0.986 64.430 63.200 0.408 0.000 0.808 409 S HN 1.089 nan 8.310 nan 0.000 0.749 410 G N -0.483 108.543 108.800 0.377 0.000 2.292 410 G HA2 0.225 4.177 3.960 -0.014 0.000 0.194 410 G HA3 0.225 4.177 3.960 -0.014 0.000 0.194 410 G C -1.409 173.790 174.900 0.498 0.000 1.329 410 G CA -0.611 44.728 45.100 0.399 0.000 1.100 410 G HN 0.586 nan 8.290 nan 0.000 0.470 411 Y N 1.436 121.914 120.300 0.297 0.000 2.641 411 Y HA 0.416 4.958 4.550 -0.013 0.000 0.351 411 Y C 1.336 177.411 175.900 0.292 0.000 1.269 411 Y CA 0.242 58.553 58.100 0.351 0.000 1.485 411 Y CB 0.653 39.413 38.460 0.499 0.000 1.364 411 Y HN 1.237 nan 8.280 nan 0.000 0.651 412 S N -0.437 115.285 115.700 0.038 0.000 2.570 412 S HA 0.734 5.196 4.470 -0.014 0.000 0.286 412 S C -0.758 173.239 174.600 -1.004 0.000 1.143 412 S CA -0.410 57.368 58.200 -0.702 0.000 0.921 412 S CB 1.171 64.263 63.200 -0.181 0.000 1.108 412 S HN 1.077 nan 8.310 nan 0.000 0.456 413 G N 1.015 108.506 108.800 -2.181 0.000 2.798 413 G HA2 0.817 4.769 3.960 -0.014 0.000 0.286 413 G HA3 0.817 4.769 3.960 -0.014 0.000 0.286 413 G C -0.685 173.762 174.900 -0.755 0.000 1.389 413 G CA -0.348 44.190 45.100 -0.938 0.000 0.894 413 G HN 1.629 nan 8.290 nan 0.000 0.488 414 S N -1.278 114.338 115.700 -0.140 0.000 2.648 414 S HA 0.917 5.378 4.470 -0.014 0.000 0.305 414 S C -0.761 174.145 174.600 0.510 0.000 1.094 414 S CA -0.655 57.569 58.200 0.039 0.000 0.983 414 S CB 1.722 64.758 63.200 -0.273 0.000 1.101 414 S HN 1.781 nan 8.310 nan 0.000 0.514 415 F N -2.153 118.029 119.950 0.387 0.000 2.770 415 F HA 0.782 5.300 4.527 -0.014 0.000 0.313 415 F C -0.930 175.092 175.800 0.371 0.000 1.154 415 F CA -0.736 57.499 58.000 0.392 0.000 0.923 415 F CB 1.230 40.467 39.000 0.395 0.000 1.301 415 F HN 0.743 nan 8.300 nan 0.000 0.449 416 T N 1.965 116.728 114.554 0.349 0.000 2.908 416 T HA 0.711 5.053 4.350 -0.014 0.000 0.290 416 T C -0.593 174.241 174.700 0.222 0.000 1.034 416 T CA -0.628 61.549 62.100 0.128 0.000 1.010 416 T CB 1.115 70.095 68.868 0.186 0.000 1.068 416 T HN 0.769 nan 8.240 nan 0.000 0.481 424 G N 2.437 111.220 108.800 -0.028 0.000 2.270 424 G HA2 -0.368 3.583 3.960 -0.014 0.000 0.268 424 G HA3 -0.368 3.583 3.960 -0.014 0.000 0.268 424 G C 0.206 175.089 174.900 -0.028 0.000 0.982 424 G CA 1.138 46.222 45.100 -0.026 0.000 0.628 424 G HN 0.761 nan 8.290 nan 0.000 0.544 425 K N 0.465 120.843 120.400 -0.037 0.000 2.202 425 K HA 0.302 4.614 4.320 -0.014 0.000 0.238 425 K C 1.058 177.644 176.600 -0.023 0.000 1.070 425 K CA 0.421 56.685 56.287 -0.038 0.000 0.859 425 K CB 0.099 32.566 32.500 -0.055 0.000 1.140 425 K HN 0.336 nan 8.250 nan 0.000 0.515 426 D N -0.695 119.691 120.400 -0.022 0.000 2.431 426 D HA 0.043 4.675 4.640 -0.014 0.000 0.213 426 D C 0.252 176.547 176.300 -0.008 0.000 1.130 426 D CA -0.238 53.755 54.000 -0.011 0.000 0.834 426 D CB -0.488 40.307 40.800 -0.009 0.000 0.985 426 D HN 0.424 nan 8.370 nan 0.000 0.504 427 c N -1.072 117.518 118.600 -0.017 0.000 3.080 427 c HA 0.707 5.269 4.570 -0.014 0.000 0.307 427 c C -0.070 174.009 174.090 -0.018 0.000 1.311 427 c CA -1.331 54.990 56.329 -0.014 0.000 1.533 427 c CB 0.774 43.269 42.510 -0.025 0.000 1.970 427 c HN 0.095 nan 8.230 nan 0.000 0.467 428 L N 2.268 123.490 121.223 -0.002 0.000 2.369 428 L HA 0.332 4.663 4.340 -0.014 0.000 0.279 428 L C -0.007 176.824 176.870 -0.065 0.000 1.108 428 L CA -0.125 54.717 54.840 0.003 0.000 0.852 428 L CB 0.788 42.883 42.059 0.061 0.000 1.169 428 L HN 0.617 nan 8.230 nan 0.000 0.452 429 V N 6.551 126.410 119.914 -0.091 0.000 2.439 429 V HA 0.135 4.246 4.120 -0.014 0.000 0.271 429 V C -1.683 174.248 176.094 -0.273 0.000 1.040 429 V CA -1.301 60.891 62.300 -0.180 0.000 1.002 429 V CB 0.591 32.317 31.823 -0.162 0.000 1.000 429 V HN 0.612 nan 8.190 nan 0.000 0.477 430 P HA 0.276 nan 4.420 nan 0.000 0.276 430 P C -0.820 176.131 177.300 -0.581 0.000 1.235 430 P CA -0.157 62.440 63.100 -0.838 0.000 0.772 430 P CB 0.928 31.701 31.700 -1.545 0.000 0.871 431 c N 4.315 122.590 118.600 -0.541 0.000 2.888 431 c HA 0.771 5.332 4.570 -0.014 0.000 0.308 431 c C -0.154 173.717 174.090 -0.364 0.000 1.213 431 c CA -0.400 55.599 56.329 -0.549 0.000 1.461 431 c CB 0.991 42.808 42.510 -1.155 0.000 1.934 431 c HN 0.693 nan 8.230 nan 0.000 0.474 432 F N 0.169 119.924 119.950 -0.324 0.000 2.640 432 F HA 0.965 5.484 4.527 -0.013 0.000 0.324 432 F C -1.134 174.605 175.800 -0.101 0.000 1.077 432 F CA -1.138 56.584 58.000 -0.462 0.000 0.965 432 F CB 1.060 39.233 39.000 -1.378 0.000 1.351 432 F HN 0.784 nan 8.300 nan 0.000 0.487 433 W N 0.635 121.997 121.300 0.105 0.000 2.950 433 W HA 0.812 5.464 4.660 -0.014 0.000 0.340 433 W C -2.434 174.139 176.519 0.090 0.000 1.139 433 W CA -1.551 55.810 57.345 0.027 0.000 1.188 433 W CB 0.978 30.483 29.460 0.075 0.000 1.426 433 W HN 0.514 nan 8.180 nan 0.000 0.531 434 V N 1.658 121.769 119.914 0.328 0.000 2.531 434 V HA 0.209 4.321 4.120 -0.014 0.000 0.301 434 V C -0.111 176.196 176.094 0.355 0.000 1.034 434 V CA -0.731 61.648 62.300 0.131 0.000 0.865 434 V CB 1.601 33.298 31.823 -0.210 0.000 0.995 434 V HN 0.616 nan 8.190 nan 0.000 0.424 435 E N 4.937 125.415 120.200 0.463 0.000 2.249 435 E HA 0.542 4.884 4.350 -0.014 0.000 0.280 435 E C -1.082 175.677 176.600 0.266 0.000 1.016 435 E CA -0.610 56.006 56.400 0.360 0.000 0.830 435 E CB 1.180 31.135 29.700 0.426 0.000 1.081 435 E HN 0.659 nan 8.360 nan 0.000 0.395 436 M N 5.559 125.285 119.600 0.210 0.000 2.046 436 M HA 0.319 4.790 4.480 -0.014 0.000 0.309 436 M C -0.732 175.684 176.300 0.193 0.000 0.935 436 M CA -0.789 54.647 55.300 0.227 0.000 0.915 436 M CB 1.197 33.934 32.600 0.229 0.000 1.474 436 M HN 0.354 nan 8.290 nan 0.000 0.415 437 I N 3.729 124.412 120.570 0.187 0.000 2.529 437 I HA 0.380 4.542 4.170 -0.014 0.000 0.284 437 I C 0.265 176.408 176.117 0.043 0.000 1.082 437 I CA -0.140 61.217 61.300 0.093 0.000 1.406 437 I CB 0.171 38.189 38.000 0.031 0.000 1.405 437 I HN 0.608 nan 8.210 nan 0.000 0.548 438 R N 3.560 124.057 120.500 -0.004 0.000 2.686 438 R HA 0.776 5.107 4.340 -0.014 0.000 0.286 438 R C 0.194 176.245 176.300 -0.415 0.000 0.969 438 R CA -0.417 55.613 56.100 -0.117 0.000 0.898 438 R CB 1.709 32.067 30.300 0.096 0.000 1.183 438 R HN 0.956 nan 8.270 nan 0.000 0.456 439 G N 1.756 110.141 108.800 -0.692 0.000 2.472 439 G HA2 -0.203 3.749 3.960 -0.014 0.000 0.205 439 G HA3 -0.203 3.749 3.960 -0.014 0.000 0.205 439 G C -1.006 173.537 174.900 -0.596 0.000 1.270 439 G CA -0.834 43.693 45.100 -0.955 0.000 0.974 439 G HN 0.432 nan 8.290 nan 0.000 0.542 440 K N 1.504 121.611 120.400 -0.487 0.000 2.380 440 K HA 0.313 4.624 4.320 -0.014 0.000 0.267 440 K C -1.377 175.054 176.600 -0.281 0.000 0.990 440 K CA -0.395 55.695 56.287 -0.328 0.000 0.946 440 K CB 0.939 33.301 32.500 -0.231 0.000 0.937 440 K HN 0.268 nan 8.250 nan 0.000 0.491 441 P HA 0.074 nan 4.420 nan 0.000 0.261 441 P C 0.051 177.183 177.300 -0.280 0.000 1.268 441 P CA 0.482 63.447 63.100 -0.226 0.000 0.833 441 P CB 0.541 32.147 31.700 -0.156 0.000 1.231 442 E N 0.146 120.084 120.200 -0.436 0.000 2.250 442 E HA 0.035 4.377 4.350 -0.014 0.000 0.192 442 E C 0.587 176.956 176.600 -0.385 0.000 0.986 442 E CA 0.786 56.872 56.400 -0.523 0.000 0.849 442 E CB 0.151 29.134 29.700 -1.196 0.000 0.797 442 E HN 0.413 nan 8.360 nan 0.000 0.482 446 T N -2.592 111.769 114.554 -0.321 0.000 2.883 446 T HA 0.431 4.773 4.350 -0.014 0.000 0.296 446 T C 1.003 175.506 174.700 -0.328 0.000 1.117 446 T CA -1.085 60.765 62.100 -0.418 0.000 1.006 446 T CB 1.295 69.501 68.868 -1.104 0.000 1.191 446 T HN 0.128 nan 8.240 nan 0.000 0.508 447 I N -1.822 118.671 120.570 -0.128 0.000 3.251 447 I HA 0.262 4.423 4.170 -0.014 0.000 0.277 447 I C 0.513 176.641 176.117 0.019 0.000 1.268 447 I CA -0.277 61.015 61.300 -0.013 0.000 1.449 447 I CB -1.126 36.932 38.000 0.095 0.000 1.083 447 I HN 0.755 nan 8.210 nan 0.000 0.464 448 W N 1.883 123.149 121.300 -0.057 0.000 2.703 448 W HA 0.715 5.366 4.660 -0.014 0.000 0.359 448 W C -1.200 175.265 176.519 -0.090 0.000 1.168 448 W CA -1.017 56.291 57.345 -0.062 0.000 1.177 448 W CB 0.181 29.602 29.460 -0.064 0.000 1.434 448 W HN -0.219 nan 8.180 nan 0.000 0.618 449 T N 1.261 115.957 114.554 0.236 0.000 2.993 449 T HA 0.473 4.815 4.350 -0.014 0.000 0.312 449 T C -1.156 173.723 174.700 0.298 0.000 1.115 449 T CA -0.235 61.919 62.100 0.089 0.000 1.027 449 T CB 2.158 71.012 68.868 -0.023 0.000 1.116 449 T HN 0.586 nan 8.240 nan 0.000 0.464 450 S N 1.123 116.992 115.700 0.283 0.000 2.724 450 S HA 0.896 5.357 4.470 -0.014 0.000 0.278 450 S C -1.746 172.936 174.600 0.137 0.000 1.190 450 S CA -0.232 58.089 58.200 0.202 0.000 0.860 450 S CB 1.211 64.529 63.200 0.196 0.000 1.206 450 S HN 1.266 nan 8.310 nan 0.000 0.507 451 S N 0.192 115.938 115.700 0.075 0.000 2.587 451 S HA 0.772 5.234 4.470 -0.014 0.000 0.269 451 S C -0.641 173.970 174.600 0.019 0.000 1.154 451 S CA -0.022 58.219 58.200 0.067 0.000 0.824 451 S CB 0.972 64.209 63.200 0.061 0.000 1.118 451 S HN 1.505 nan 8.310 nan 0.000 0.462 452 S N 0.564 116.291 115.700 0.044 0.000 2.855 452 S HA 0.991 5.452 4.470 -0.014 0.000 0.308 452 S C -0.183 174.438 174.600 0.035 0.000 1.077 452 S CA -0.086 58.118 58.200 0.007 0.000 0.896 452 S CB 0.943 64.161 63.200 0.030 0.000 1.339 452 S HN 2.267 nan 8.310 nan 0.000 0.602 453 S N -0.403 115.312 115.700 0.025 0.000 2.615 453 S HA 0.709 5.171 4.470 -0.014 0.000 0.269 453 S C -1.403 173.227 174.600 0.051 0.000 1.161 453 S CA -0.924 57.314 58.200 0.063 0.000 0.817 453 S CB 1.259 64.473 63.200 0.024 0.000 1.131 453 S HN 1.620 nan 8.310 nan 0.000 0.467 454 I N -0.653 119.962 120.570 0.075 0.000 2.619 454 I HA 0.807 4.968 4.170 -0.014 0.000 0.292 454 I C -1.460 174.640 176.117 -0.029 0.000 1.100 454 I CA -1.020 60.286 61.300 0.010 0.000 1.043 454 I CB 0.997 39.027 38.000 0.049 0.000 1.239 454 I HN 0.557 nan 8.210 nan 0.000 0.420 455 V N 6.084 125.938 119.914 -0.101 0.000 2.495 455 V HA 0.620 4.731 4.120 -0.014 0.000 0.298 455 V C 0.197 176.170 176.094 -0.202 0.000 1.031 455 V CA -0.483 61.755 62.300 -0.103 0.000 0.871 455 V CB 1.847 33.626 31.823 -0.073 0.000 0.988 455 V HN 0.714 nan 8.190 nan 0.000 0.432 456 M N 3.102 122.416 119.600 -0.478 0.000 2.662 456 M HA 0.613 5.085 4.480 -0.014 0.000 0.310 456 M C -0.887 175.258 176.300 -0.258 0.000 1.204 456 M CA -0.214 54.789 55.300 -0.495 0.000 0.891 456 M CB 1.830 33.849 32.600 -0.969 0.000 1.732 456 M HN 0.648 nan 8.290 nan 0.000 0.467 457 c N 0.182 118.772 118.600 -0.017 0.000 2.797 457 c HA 0.672 5.233 4.570 -0.014 0.000 0.306 457 c C 1.569 175.614 174.090 -0.075 0.000 1.207 457 c CA -0.221 56.109 56.329 0.003 0.000 1.507 457 c CB 1.428 43.889 42.510 -0.082 0.000 2.028 457 c HN 1.109 nan 8.230 nan 0.000 0.475 458 G N 1.365 110.001 108.800 -0.273 0.000 4.063 458 G HA2 -0.004 3.947 3.960 -0.014 0.000 0.272 458 G HA3 -0.004 3.947 3.960 -0.014 0.000 0.272 458 G C 0.292 174.808 174.900 -0.641 0.000 0.852 458 G CA 1.646 46.354 45.100 -0.652 0.000 0.711 458 G HN 1.727 nan 8.290 nan 0.000 1.475 459 V N -1.070 118.589 119.914 -0.426 0.000 3.337 459 V HA -0.144 3.968 4.120 -0.014 0.000 0.480 459 V C 0.348 176.247 176.094 -0.325 0.000 0.682 459 V CA 0.657 62.739 62.300 -0.363 0.000 2.024 459 V CB -0.173 31.460 31.823 -0.316 0.000 2.475 459 V HN 0.843 nan 8.190 nan 0.000 0.501 460 D N 2.302 122.496 120.400 -0.344 0.000 2.355 460 D HA 0.138 4.770 4.640 -0.014 0.000 0.218 460 D C 0.263 176.622 176.300 0.097 0.000 1.004 460 D CA 1.178 55.065 54.000 -0.188 0.000 0.880 460 D CB 0.143 40.821 40.800 -0.205 0.000 0.911 460 D HN 0.693 nan 8.370 nan 0.000 0.528 461 Y N 0.318 120.590 120.300 -0.046 0.000 2.621 461 Y HA 0.378 4.919 4.550 -0.014 0.000 0.334 461 Y C 0.595 176.506 175.900 0.019 0.000 1.074 461 Y CA -1.486 56.612 58.100 -0.004 0.000 1.149 461 Y CB 1.301 39.760 38.460 -0.001 0.000 1.302 461 Y HN -0.391 nan 8.280 nan 0.000 0.501 462 E N 1.086 121.432 120.200 0.243 0.000 2.289 462 E HA 0.305 4.647 4.350 -0.014 0.000 0.278 462 E C -1.176 175.539 176.600 0.192 0.000 1.032 462 E CA -0.400 56.123 56.400 0.204 0.000 0.854 462 E CB 1.396 31.207 29.700 0.185 0.000 1.046 462 E HN 0.195 nan 8.360 nan 0.000 0.409 463 V N 2.508 122.543 119.914 0.200 0.000 2.612 463 V HA 0.467 4.578 4.120 -0.014 0.000 0.301 463 V C 0.295 176.527 176.094 0.231 0.000 1.046 463 V CA -0.820 61.605 62.300 0.209 0.000 0.946 463 V CB 1.636 33.593 31.823 0.224 0.000 1.003 463 V HN 0.827 nan 8.190 nan 0.000 0.459 464 A N 2.681 125.622 122.820 0.201 0.000 2.386 464 A HA 0.359 4.671 4.320 -0.014 0.000 0.248 464 A C -0.008 177.722 177.584 0.244 0.000 1.082 464 A CA -0.385 51.758 52.037 0.176 0.000 0.789 464 A CB -0.020 19.033 19.000 0.089 0.000 1.025 464 A HN 0.835 nan 8.150 nan 0.000 0.490 465 D N -0.631 119.898 120.400 0.215 0.000 2.362 465 D HA 0.474 5.106 4.640 -0.014 0.000 0.242 465 D C -0.373 176.091 176.300 0.272 0.000 1.132 465 D CA 0.804 54.955 54.000 0.252 0.000 0.907 465 D CB 0.686 41.605 40.800 0.198 0.000 1.195 465 D HN 0.550 nan 8.370 nan 0.000 0.429 466 W N -0.252 120.994 121.300 -0.090 0.000 2.791 466 W HA 0.294 4.945 4.660 -0.014 0.000 0.419 466 W C -1.338 174.998 176.519 -0.304 0.000 1.082 466 W CA -0.588 56.547 57.345 -0.349 0.000 1.154 466 W CB 0.523 29.499 29.460 -0.807 0.000 1.472 466 W HN 0.095 nan 8.180 nan 0.000 0.584 467 S N 1.750 116.980 115.700 -0.784 0.000 2.789 467 S HA 0.424 4.886 4.470 -0.014 0.000 0.286 467 S C -1.134 173.110 174.600 -0.595 0.000 1.153 467 S CA -0.447 57.509 58.200 -0.407 0.000 1.084 467 S CB 0.161 63.246 63.200 -0.192 0.000 1.036 467 S HN 0.373 nan 8.310 nan 0.000 0.484 468 W N 7.318 128.580 121.300 -0.063 0.000 2.220 468 W HA 0.202 4.853 4.660 -0.015 0.000 0.380 468 W C 0.972 177.433 176.519 -0.097 0.000 0.682 468 W CA -0.600 56.671 57.345 -0.124 0.000 2.400 468 W CB -0.411 29.087 29.460 0.062 0.000 1.825 468 W HN 0.767 nan 8.180 nan 0.000 0.687 469 H N -1.457 117.643 119.070 0.049 0.000 2.767 469 H HA -0.027 4.520 4.556 -0.014 0.000 0.380 469 H C 0.903 176.292 175.328 0.101 0.000 1.409 469 H CA 0.440 56.535 56.048 0.079 0.000 1.463 469 H CB 0.671 30.440 29.762 0.011 0.000 1.514 469 H HN 0.048 nan 8.280 nan 0.000 0.619 470 D N 0.196 120.741 120.400 0.241 0.000 2.106 470 D HA -0.115 4.517 4.640 -0.014 0.000 0.191 470 D C 1.722 178.107 176.300 0.141 0.000 0.997 470 D CA 3.449 57.557 54.000 0.180 0.000 0.834 470 D CB -0.581 40.351 40.800 0.220 0.000 0.956 470 D HN 0.955 nan 8.370 nan 0.000 0.448 471 G N -0.929 108.000 108.800 0.215 0.000 2.176 471 G HA2 -0.207 3.745 3.960 -0.014 0.000 0.253 471 G HA3 -0.207 3.745 3.960 -0.014 0.000 0.253 471 G C 0.408 175.417 174.900 0.181 0.000 0.979 471 G CA 0.646 45.850 45.100 0.173 0.000 0.641 471 G HN 0.787 nan 8.290 nan 0.000 0.530 472 A N -0.152 122.798 122.820 0.217 0.000 2.371 472 A HA 0.701 5.012 4.320 -0.014 0.000 0.257 472 A C 0.403 178.161 177.584 0.289 0.000 1.089 472 A CA -0.008 52.195 52.037 0.277 0.000 0.794 472 A CB 0.345 19.542 19.000 0.328 0.000 1.029 472 A HN 0.779 nan 8.150 nan 0.000 0.488 473 I N 3.227 124.001 120.570 0.341 0.000 2.310 473 I HA 0.172 4.334 4.170 -0.014 0.000 0.287 473 I C -0.319 176.037 176.117 0.398 0.000 1.073 473 I CA 0.129 61.603 61.300 0.288 0.000 1.216 473 I CB 0.252 38.370 38.000 0.196 0.000 1.415 473 I HN 0.463 nan 8.210 nan 0.000 0.480 474 L N 7.396 128.795 121.223 0.294 0.000 2.399 474 L HA 0.568 4.900 4.340 -0.014 0.000 0.265 474 L C -1.698 175.290 176.870 0.197 0.000 1.089 474 L CA -1.617 53.382 54.840 0.266 0.000 0.802 474 L CB 0.571 42.679 42.059 0.082 0.000 1.180 474 L HN 0.384 nan 8.230 nan 0.000 0.454 475 P HA 0.345 nan 4.420 nan 0.000 0.279 475 P C -0.988 176.616 177.300 0.508 0.000 1.276 475 P CA -0.426 62.828 63.100 0.256 0.000 0.801 475 P CB 0.898 32.687 31.700 0.148 0.000 1.127 476 F N -0.159 119.963 119.950 0.285 0.000 2.410 476 F HA 0.140 4.659 4.527 -0.014 0.000 0.324 476 F C 1.859 177.738 175.800 0.132 0.000 1.093 476 F CA -0.907 57.213 58.000 0.200 0.000 1.028 476 F CB -0.167 38.945 39.000 0.186 0.000 1.309 476 F HN 0.289 nan 8.300 nan 0.000 0.499 477 D N 0.699 121.221 120.400 0.203 0.000 2.357 477 D HA -0.120 4.512 4.640 -0.014 0.000 0.216 477 D C 0.824 177.211 176.300 0.144 0.000 0.973 477 D CA 1.333 55.398 54.000 0.108 0.000 0.912 477 D CB 0.112 40.926 40.800 0.025 0.000 0.900 477 D HN 0.344 nan 8.370 nan 0.000 0.501 478 I N 0.000 120.711 120.570 0.235 0.000 2.984 478 I HA 0.000 4.162 4.170 -0.014 0.000 0.288 478 I CA 0.000 61.434 61.300 0.223 0.000 1.566 478 I CB 0.000 38.095 38.000 0.158 0.000 1.214 478 I HN 0.000 nan 8.210 nan 0.000 0.494