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 3exh_1_C DATA FIRST_RESID 0 DATA SEQUENCE MFANDATFEI KKCDLHRLEE GPPVTTVLTR EDGLKYYRMM QTVRRMELKA DATA SEQUENCE DQLYKQKIIR GFCHLCDGQE ACCVGLEAGI NPTDHLITAY RAHGFTFTRG DATA SEQUENCE LSVREILAEL TGRKGGCAKG KGGSMHMYAK NFYGGNGIVG AQVPLGAGIA DATA SEQUENCE LACKYNGKDE VCLTLYGDGA ANQGQIFEAY NMAALWKLPC IFICENNRYG DATA SEQUENCE MGTAVERAAA STDYYKRGDF IPGLRVDGMD ILCVREATRF AAAYCRSGKG DATA SEQUENCE PILMELQTYR YHGHXMSDPG VAYRTREEIQ EVRSKSDPIM LLKDRMVNSN DATA SEQUENCE LASVEELKEI DVEVRKEIED AAQFATADPE PPLEELGYHI YSSDPPFEVR DATA SEQUENCE GANQWIKFKS VS 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 0 M HA 0.000 nan 4.480 nan 0.000 0.227 0 M C 0.000 176.090 176.300 -0.350 0.000 1.140 0 M CA 0.000 55.114 55.300 -0.310 0.000 0.988 0 M CB 0.000 32.517 32.600 -0.139 0.000 1.302 1 F N 2.542 122.487 119.950 -0.008 0.000 2.458 1 F HA 0.891 5.419 4.527 0.001 0.000 0.330 1 F C 1.055 176.852 175.800 -0.005 0.000 1.082 1 F CA -0.687 57.309 58.000 -0.007 0.000 0.995 1 F CB 1.896 40.891 39.000 -0.009 0.000 1.170 1 F HN 1.138 nan 8.300 nan 0.000 0.478 2 A N 2.199 125.145 122.820 0.210 0.000 2.425 2 A HA 0.207 4.528 4.320 0.002 0.000 0.242 2 A C 0.636 178.279 177.584 0.098 0.000 1.077 2 A CA -0.188 51.913 52.037 0.108 0.000 0.781 2 A CB 0.057 19.101 19.000 0.073 0.000 1.020 2 A HN 0.965 nan 8.150 nan 0.000 0.494 3 N N -0.631 118.105 118.700 0.060 0.000 2.409 3 N HA 0.103 4.844 4.740 0.002 0.000 0.174 3 N C -0.699 174.833 175.510 0.037 0.000 1.037 3 N CA 0.931 54.009 53.050 0.047 0.000 0.898 3 N CB 0.301 38.809 38.487 0.035 0.000 1.010 3 N HN 0.879 nan 8.380 nan 0.000 0.445 4 D N -0.980 119.442 120.400 0.037 0.000 2.643 4 D HA 0.687 5.328 4.640 0.002 0.000 0.283 4 D C -1.312 174.999 176.300 0.018 0.000 1.242 4 D CA -1.016 53.012 54.000 0.047 0.000 0.863 4 D CB 1.093 41.919 40.800 0.044 0.000 1.382 4 D HN -0.036 nan 8.370 nan 0.000 0.444 5 A N -0.790 122.035 122.820 0.008 0.000 2.609 5 A HA 0.728 5.049 4.320 0.002 0.000 0.291 5 A C -1.144 176.277 177.584 -0.272 0.000 1.096 5 A CA -0.784 51.140 52.037 -0.189 0.000 0.684 5 A CB 1.648 20.436 19.000 -0.354 0.000 1.282 5 A HN 0.452 nan 8.150 nan 0.000 0.412 6 T N 1.312 115.611 114.554 -0.426 0.000 2.795 6 T HA 0.658 5.009 4.350 0.002 0.000 0.282 6 T C -1.132 173.248 174.700 -0.534 0.000 0.980 6 T CA 0.346 62.280 62.100 -0.276 0.000 1.012 6 T CB -0.155 68.624 68.868 -0.148 0.000 0.936 6 T HN 0.321 nan 8.240 nan 0.000 0.457 7 F N 1.057 121.021 119.950 0.023 0.000 2.538 7 F HA 0.440 4.968 4.527 0.001 0.000 0.325 7 F C 0.800 176.608 175.800 0.014 0.000 1.066 7 F CA -1.250 56.761 58.000 0.019 0.000 0.946 7 F CB 1.316 40.331 39.000 0.024 0.000 1.199 7 F HN 0.401 nan 8.300 nan 0.000 0.473 8 E N 3.057 123.371 120.200 0.190 0.000 2.229 8 E HA 0.470 4.820 4.350 0.002 0.000 0.283 8 E C -0.788 175.873 176.600 0.101 0.000 1.030 8 E CA -0.426 56.037 56.400 0.104 0.000 0.836 8 E CB 1.425 31.164 29.700 0.065 0.000 1.068 8 E HN 0.491 nan 8.360 nan 0.000 0.401 9 I N -0.647 119.960 120.570 0.061 0.000 2.646 9 I HA 0.434 4.605 4.170 0.002 0.000 0.299 9 I C 0.062 176.180 176.117 0.002 0.000 1.036 9 I CA -1.331 59.988 61.300 0.031 0.000 1.074 9 I CB 1.591 39.605 38.000 0.023 0.000 1.258 9 I HN 0.102 nan 8.210 nan 0.000 0.430 10 K N 3.494 123.886 120.400 -0.013 0.000 2.530 10 K HA -0.085 4.236 4.320 0.002 0.000 0.280 10 K C -0.153 176.418 176.600 -0.048 0.000 1.004 10 K CA 0.335 56.605 56.287 -0.029 0.000 1.071 10 K CB 0.507 32.984 32.500 -0.038 0.000 0.876 10 K HN 0.698 nan 8.250 nan 0.000 0.487 11 K N 3.379 123.749 120.400 -0.050 0.000 2.412 11 K HA 0.024 4.344 4.320 0.002 0.000 0.281 11 K C -0.825 175.716 176.600 -0.099 0.000 1.027 11 K CA -0.109 56.136 56.287 -0.070 0.000 0.989 11 K CB 0.340 32.809 32.500 -0.053 0.000 0.935 11 K HN 0.424 nan 8.250 nan 0.000 0.475 12 C N 4.093 123.312 119.300 -0.135 0.000 2.539 12 C HA 0.278 4.739 4.460 0.002 0.000 0.392 12 C C -0.243 174.646 174.990 -0.167 0.000 1.269 12 C CA -0.725 58.190 59.018 -0.172 0.000 2.250 12 C CB 0.117 27.729 27.740 -0.213 0.000 2.584 12 C HN 0.808 nan 8.230 nan 0.000 0.589 13 D N 1.900 122.162 120.400 -0.231 0.000 2.302 13 D HA 0.425 5.066 4.640 0.002 0.000 0.248 13 D C -0.404 175.823 176.300 -0.121 0.000 1.094 13 D CA 0.278 54.161 54.000 -0.195 0.000 0.897 13 D CB 0.889 41.508 40.800 -0.301 0.000 1.200 13 D HN 0.367 nan 8.370 nan 0.000 0.429 14 L N 1.879 123.159 121.223 0.096 0.000 2.346 14 L HA 0.311 4.652 4.340 0.002 0.000 0.276 14 L C -0.386 176.679 176.870 0.325 0.000 1.006 14 L CA -0.836 54.102 54.840 0.162 0.000 0.817 14 L CB 1.695 43.789 42.059 0.059 0.000 1.272 14 L HN 0.360 nan 8.230 nan 0.000 0.421 15 H N 3.761 122.942 119.070 0.185 0.000 2.646 15 H HA 0.398 4.954 4.556 0.001 0.000 0.328 15 H C -0.404 174.939 175.328 0.025 0.000 0.998 15 H CA -0.725 55.358 56.048 0.058 0.000 1.225 15 H CB 0.630 30.348 29.762 -0.073 0.000 1.457 15 H HN 0.497 nan 8.280 nan 0.000 0.505 16 R N 3.408 123.693 120.500 -0.358 0.000 3.422 16 R HA -0.157 4.184 4.340 0.002 0.000 0.267 16 R C -1.121 175.148 176.300 -0.051 0.000 1.074 16 R CA 0.625 56.579 56.100 -0.243 0.000 0.718 16 R CB -2.081 28.029 30.300 -0.317 0.000 1.157 16 R HN 0.462 nan 8.270 nan 0.000 0.440 17 L N -0.070 121.156 121.223 0.005 0.000 2.410 17 L HA 0.263 4.604 4.340 0.002 0.000 0.270 17 L C 1.366 178.275 176.870 0.064 0.000 0.983 17 L CA -0.808 54.074 54.840 0.070 0.000 0.822 17 L CB 1.914 44.033 42.059 0.100 0.000 1.285 17 L HN -0.045 nan 8.230 nan 0.000 0.409 18 E N 1.842 122.091 120.200 0.083 0.000 2.107 18 E HA -0.096 4.255 4.350 0.002 0.000 0.191 18 E C 0.068 176.707 176.600 0.065 0.000 0.982 18 E CA 0.928 57.367 56.400 0.065 0.000 0.809 18 E CB 0.329 30.070 29.700 0.069 0.000 0.756 18 E HN 0.726 nan 8.360 nan 0.000 0.459 19 E N -1.072 119.187 120.200 0.098 0.000 2.383 19 E HA 0.614 4.965 4.350 0.002 0.000 0.275 19 E C -0.165 176.459 176.600 0.040 0.000 0.918 19 E CA -0.839 55.602 56.400 0.068 0.000 0.764 19 E CB 1.823 31.576 29.700 0.090 0.000 1.252 19 E HN -0.051 nan 8.360 nan 0.000 0.449 20 G N 0.911 109.634 108.800 -0.128 0.000 2.887 20 G HA2 0.602 4.563 3.960 0.002 0.000 0.277 20 G HA3 0.602 4.563 3.960 0.002 0.000 0.277 20 G C -2.499 172.029 174.900 -0.619 0.000 1.346 20 G CA -1.693 43.111 45.100 -0.495 0.000 1.058 20 G HN 0.453 nan 8.290 nan 0.000 0.535 21 P HA 0.202 nan 4.420 nan 0.000 0.269 21 P C -2.181 175.027 177.300 -0.154 0.000 1.217 21 P CA -0.767 62.076 63.100 -0.428 0.000 0.783 21 P CB -0.147 31.346 31.700 -0.347 0.000 0.898 22 P HA -0.016 nan 4.420 nan 0.000 0.270 22 P C 0.408 177.697 177.300 -0.018 0.000 1.223 22 P CA 0.072 63.169 63.100 -0.005 0.000 0.785 22 P CB 0.371 32.093 31.700 0.036 0.000 0.923 23 V N -2.525 117.385 119.914 -0.007 0.000 3.376 23 V HA 0.246 4.367 4.120 0.002 0.000 0.313 23 V C 0.546 176.655 176.094 0.024 0.000 1.393 23 V CA 0.375 62.674 62.300 -0.003 0.000 1.125 23 V CB -0.792 31.025 31.823 -0.010 0.000 1.037 23 V HN 0.766 nan 8.190 nan 0.000 0.440 24 T N -2.808 111.768 114.554 0.037 0.000 2.896 24 T HA 0.718 5.069 4.350 0.002 0.000 0.297 24 T C -0.536 174.210 174.700 0.076 0.000 1.108 24 T CA 0.058 62.194 62.100 0.061 0.000 1.004 24 T CB 2.498 71.392 68.868 0.043 0.000 1.159 24 T HN 0.357 nan 8.240 nan 0.000 0.499 25 T N 0.132 114.756 114.554 0.116 0.000 2.821 25 T HA 0.582 4.933 4.350 0.002 0.000 0.306 25 T C -1.643 173.160 174.700 0.170 0.000 1.313 25 T CA -0.515 61.661 62.100 0.126 0.000 1.012 25 T CB 1.787 70.729 68.868 0.124 0.000 1.298 25 T HN 0.739 nan 8.240 nan 0.000 0.502 26 V N 3.662 123.664 119.914 0.147 0.000 2.394 26 V HA 0.535 4.656 4.120 0.002 0.000 0.282 26 V C -0.127 176.087 176.094 0.200 0.000 1.031 26 V CA -0.732 61.660 62.300 0.153 0.000 0.881 26 V CB 1.317 33.193 31.823 0.088 0.000 0.982 26 V HN 0.723 nan 8.190 nan 0.000 0.451 27 L N 5.719 127.111 121.223 0.282 0.000 2.305 27 L HA 0.530 4.871 4.340 0.002 0.000 0.284 27 L C 0.591 177.555 176.870 0.157 0.000 1.013 27 L CA -0.300 54.683 54.840 0.238 0.000 0.819 27 L CB 2.072 44.315 42.059 0.307 0.000 1.227 27 L HN 0.867 nan 8.230 nan 0.000 0.417 28 T N 0.577 115.171 114.554 0.066 0.000 2.904 28 T HA 0.180 4.531 4.350 0.002 0.000 0.290 28 T C 1.117 175.805 174.700 -0.022 0.000 1.018 28 T CA -0.460 61.653 62.100 0.021 0.000 1.075 28 T CB 1.447 70.311 68.868 -0.007 0.000 0.986 28 T HN 0.778 nan 8.240 nan 0.000 0.523 29 R N 1.137 121.623 120.500 -0.023 0.000 2.083 29 R HA -0.151 4.190 4.340 0.002 0.000 0.237 29 R C 2.147 178.380 176.300 -0.110 0.000 1.137 29 R CA 2.075 58.136 56.100 -0.065 0.000 0.951 29 R CB -0.463 29.804 30.300 -0.056 0.000 0.851 29 R HN 0.896 nan 8.270 nan 0.000 0.434 30 E N 0.187 120.329 120.200 -0.097 0.000 2.097 30 E HA -0.206 4.145 4.350 0.002 0.000 0.196 30 E C 1.664 178.144 176.600 -0.199 0.000 1.000 30 E CA 1.682 58.011 56.400 -0.117 0.000 0.804 30 E CB -0.053 29.599 29.700 -0.080 0.000 0.740 30 E HN 0.441 nan 8.360 nan 0.000 0.454 31 D N -0.463 119.767 120.400 -0.282 0.000 2.149 31 D HA -0.069 4.572 4.640 0.002 0.000 0.201 31 D C 2.002 177.838 176.300 -0.774 0.000 0.972 31 D CA 1.181 54.803 54.000 -0.629 0.000 0.835 31 D CB -0.509 39.909 40.800 -0.637 0.000 0.966 31 D HN 0.261 nan 8.370 nan 0.000 0.476 32 G N 0.976 109.556 108.800 -0.367 0.000 2.421 32 G HA2 -0.219 3.742 3.960 0.002 0.000 0.216 32 G HA3 -0.219 3.742 3.960 0.002 0.000 0.216 32 G C 1.587 176.428 174.900 -0.098 0.000 1.171 32 G CA 0.311 45.307 45.100 -0.173 0.000 0.775 32 G HN 0.154 nan 8.290 nan 0.000 0.543 33 L N 0.761 121.907 121.223 -0.127 0.000 2.042 33 L HA -0.011 4.329 4.340 0.002 0.000 0.210 33 L C 2.687 179.559 176.870 0.004 0.000 1.076 33 L CA 2.026 56.826 54.840 -0.067 0.000 0.749 33 L CB -0.761 41.239 42.059 -0.100 0.000 0.893 33 L HN 0.288 nan 8.230 nan 0.000 0.432 34 K N -1.777 118.565 120.400 -0.095 0.000 2.025 34 K HA -0.197 4.124 4.320 0.002 0.000 0.207 34 K C 2.224 178.879 176.600 0.093 0.000 1.049 34 K CA 1.263 57.525 56.287 -0.042 0.000 0.933 34 K CB -0.194 32.231 32.500 -0.126 0.000 0.714 34 K HN 0.124 nan 8.250 nan 0.000 0.438 35 Y N -0.457 119.872 120.300 0.047 0.000 2.181 35 Y HA -0.216 4.335 4.550 0.002 0.000 0.288 35 Y C 2.266 178.190 175.900 0.039 0.000 1.146 35 Y CA 0.927 59.046 58.100 0.030 0.000 1.164 35 Y CB -1.234 37.232 38.460 0.010 0.000 0.982 35 Y HN 0.196 nan 8.280 nan 0.000 0.515 36 Y N 1.017 121.382 120.300 0.108 0.000 2.114 36 Y HA -0.257 4.294 4.550 0.001 0.000 0.284 36 Y C 2.894 178.814 175.900 0.034 0.000 1.143 36 Y CA 2.215 60.342 58.100 0.045 0.000 1.135 36 Y CB -0.401 38.060 38.460 0.000 0.000 0.980 36 Y HN -0.015 nan 8.280 nan 0.000 0.499 37 R N -0.101 120.515 120.500 0.193 0.000 2.103 37 R HA -0.232 4.109 4.340 0.002 0.000 0.242 37 R C 2.182 178.495 176.300 0.022 0.000 1.142 37 R CA 2.276 58.432 56.100 0.093 0.000 0.960 37 R CB -0.342 30.033 30.300 0.125 0.000 0.858 37 R HN 0.447 nan 8.270 nan 0.000 0.439 38 M N -0.312 119.347 119.600 0.098 0.000 2.099 38 M HA -0.167 4.314 4.480 0.002 0.000 0.262 38 M C 2.419 178.724 176.300 0.008 0.000 1.067 38 M CA 1.752 57.158 55.300 0.178 0.000 1.124 38 M CB -0.148 32.607 32.600 0.257 0.000 1.353 38 M HN 0.222 nan 8.290 nan 0.000 0.410 39 M N -0.581 118.981 119.600 -0.063 0.000 2.117 39 M HA -0.246 4.235 4.480 0.002 0.000 0.262 39 M C 2.281 178.449 176.300 -0.220 0.000 1.065 39 M CA 1.657 56.869 55.300 -0.146 0.000 1.114 39 M CB -0.507 31.998 32.600 -0.158 0.000 1.361 39 M HN 0.207 nan 8.290 nan 0.000 0.408 40 Q N 0.157 119.769 119.800 -0.314 0.000 2.124 40 Q HA -0.111 4.230 4.340 0.002 0.000 0.202 40 Q C 1.712 177.580 176.000 -0.220 0.000 0.977 40 Q CA 2.110 57.734 55.803 -0.298 0.000 0.850 40 Q CB -0.408 28.106 28.738 -0.373 0.000 0.901 40 Q HN 0.413 nan 8.270 nan 0.000 0.429 41 T N -0.544 113.864 114.554 -0.244 0.000 2.746 41 T HA -0.100 4.251 4.350 0.002 0.000 0.267 41 T C 1.734 176.191 174.700 -0.406 0.000 1.039 41 T CA 1.400 63.289 62.100 -0.351 0.000 1.142 41 T CB -0.302 68.239 68.868 -0.546 0.000 0.866 41 T HN 0.101 nan 8.240 nan 0.000 0.444 42 V N 1.521 121.209 119.914 -0.377 0.000 2.358 42 V HA -0.131 3.990 4.120 0.002 0.000 0.246 42 V C 2.647 178.641 176.094 -0.167 0.000 1.047 42 V CA 1.523 63.648 62.300 -0.291 0.000 1.035 42 V CB -0.562 31.145 31.823 -0.194 0.000 0.658 42 V HN 0.228 nan 8.190 nan 0.000 0.452 43 R N 0.786 121.205 120.500 -0.135 0.000 2.094 43 R HA -0.147 4.193 4.340 0.002 0.000 0.239 43 R C 2.327 178.594 176.300 -0.056 0.000 1.137 43 R CA 1.757 57.818 56.100 -0.065 0.000 0.943 43 R CB -0.506 29.756 30.300 -0.063 0.000 0.850 43 R HN 0.320 nan 8.270 nan 0.000 0.433 44 R N -0.004 120.442 120.500 -0.091 0.000 2.115 44 R HA -0.047 4.294 4.340 0.002 0.000 0.226 44 R C 2.250 178.508 176.300 -0.069 0.000 1.100 44 R CA 1.497 57.557 56.100 -0.066 0.000 0.980 44 R CB -0.908 29.349 30.300 -0.073 0.000 0.875 44 R HN 0.422 nan 8.270 nan 0.000 0.445 45 M N 1.138 120.668 119.600 -0.116 0.000 2.082 45 M HA -0.196 4.285 4.480 0.002 0.000 0.258 45 M C 1.522 177.792 176.300 -0.051 0.000 1.069 45 M CA 1.820 57.056 55.300 -0.106 0.000 1.102 45 M CB 0.039 32.538 32.600 -0.168 0.000 1.336 45 M HN -0.048 nan 8.290 nan 0.000 0.404 46 E N 0.414 120.597 120.200 -0.028 0.000 2.072 46 E HA -0.116 4.235 4.350 0.002 0.000 0.190 46 E C 2.133 178.723 176.600 -0.016 0.000 0.982 46 E CA 1.230 57.633 56.400 0.004 0.000 0.803 46 E CB -0.498 29.210 29.700 0.015 0.000 0.755 46 E HN 0.596 nan 8.360 nan 0.000 0.453 47 L N 0.960 122.193 121.223 0.016 0.000 2.042 47 L HA -0.224 4.117 4.340 0.002 0.000 0.210 47 L C 2.574 179.456 176.870 0.019 0.000 1.076 47 L CA 1.345 56.210 54.840 0.042 0.000 0.749 47 L CB -0.487 41.603 42.059 0.052 0.000 0.893 47 L HN 0.070 nan 8.230 nan 0.000 0.432 48 K N 0.681 121.082 120.400 0.002 0.000 2.097 48 K HA -0.097 4.224 4.320 0.002 0.000 0.205 48 K C 1.997 178.601 176.600 0.007 0.000 1.050 48 K CA 1.483 57.772 56.287 0.002 0.000 0.938 48 K CB -0.288 32.207 32.500 -0.009 0.000 0.718 48 K HN 0.208 nan 8.250 nan 0.000 0.442 49 A N 0.464 123.282 122.820 -0.003 0.000 1.969 49 A HA -0.166 4.155 4.320 0.002 0.000 0.218 49 A C 1.968 179.577 177.584 0.042 0.000 1.169 49 A CA 1.973 54.019 52.037 0.014 0.000 0.635 49 A CB -0.922 18.082 19.000 0.006 0.000 0.810 49 A HN 0.585 nan 8.150 nan 0.000 0.445 50 D N -0.869 119.527 120.400 -0.007 0.000 2.087 50 D HA -0.266 4.375 4.640 0.002 0.000 0.192 50 D C 2.156 178.503 176.300 0.079 0.000 0.993 50 D CA 1.828 55.825 54.000 -0.005 0.000 0.828 50 D CB -0.162 40.630 40.800 -0.015 0.000 0.968 50 D HN 0.608 nan 8.370 nan 0.000 0.448 51 Q N -0.214 119.622 119.800 0.059 0.000 2.124 51 Q HA -0.159 4.182 4.340 0.002 0.000 0.202 51 Q C 2.293 178.326 176.000 0.055 0.000 0.977 51 Q CA 1.035 56.872 55.803 0.056 0.000 0.850 51 Q CB -0.156 28.604 28.738 0.037 0.000 0.901 51 Q HN 0.412 nan 8.270 nan 0.000 0.429 52 L N -0.315 120.939 121.223 0.052 0.000 2.141 52 L HA -0.169 4.172 4.340 0.002 0.000 0.209 52 L C 2.350 179.239 176.870 0.031 0.000 1.094 52 L CA 1.121 55.978 54.840 0.028 0.000 0.763 52 L CB -0.487 41.583 42.059 0.017 0.000 0.908 52 L HN 0.324 nan 8.230 nan 0.000 0.437 53 Y N 1.154 121.438 120.300 -0.027 0.000 2.163 53 Y HA -0.219 4.332 4.550 0.001 0.000 0.288 53 Y C 2.504 178.388 175.900 -0.026 0.000 1.136 53 Y CA 1.514 59.596 58.100 -0.030 0.000 1.147 53 Y CB -0.025 38.413 38.460 -0.036 0.000 0.987 53 Y HN -0.020 nan 8.280 nan 0.000 0.509 54 K N -0.229 120.302 120.400 0.218 0.000 2.211 54 K HA -0.223 4.098 4.320 0.002 0.000 0.204 54 K C 1.777 178.388 176.600 0.019 0.000 1.047 54 K CA 1.639 58.003 56.287 0.129 0.000 0.935 54 K CB -0.199 32.365 32.500 0.106 0.000 0.728 54 K HN 0.437 nan 8.250 nan 0.000 0.452 55 Q N 0.312 120.105 119.800 -0.012 0.000 2.444 55 Q HA 0.016 4.357 4.340 0.002 0.000 0.206 55 Q C -0.150 175.791 176.000 -0.097 0.000 0.948 55 Q CA 0.231 56.008 55.803 -0.043 0.000 0.946 55 Q CB 0.309 29.028 28.738 -0.031 0.000 1.027 55 Q HN 0.072 nan 8.270 nan 0.000 0.513 56 K N -1.587 118.704 120.400 -0.181 0.000 3.446 56 K HA -0.218 4.103 4.320 0.002 0.000 0.312 56 K C 0.394 176.868 176.600 -0.210 0.000 1.329 56 K CA 0.773 56.913 56.287 -0.246 0.000 0.935 56 K CB -1.443 30.964 32.500 -0.155 0.000 1.281 56 K HN 0.284 nan 8.250 nan 0.000 0.457 57 I N 0.077 120.548 120.570 -0.166 0.000 2.876 57 I HA -0.007 4.164 4.170 0.002 0.000 0.264 57 I C 0.899 176.939 176.117 -0.129 0.000 1.204 57 I CA 0.608 61.837 61.300 -0.120 0.000 1.485 57 I CB 0.050 38.004 38.000 -0.076 0.000 1.103 57 I HN 0.084 nan 8.210 nan 0.000 0.446 58 I N 0.800 121.260 120.570 -0.184 0.000 2.493 58 I HA 0.363 4.534 4.170 0.002 0.000 0.298 58 I C 0.125 176.029 176.117 -0.354 0.000 0.998 58 I CA -0.513 60.703 61.300 -0.140 0.000 1.137 58 I CB 1.639 39.664 38.000 0.042 0.000 1.310 58 I HN 0.001 nan 8.210 nan 0.000 0.445 59 R N 2.396 122.789 120.500 -0.179 0.000 2.960 59 R HA 0.717 5.057 4.340 0.002 0.000 0.249 59 R C 0.383 176.680 176.300 -0.005 0.000 1.192 59 R CA -0.304 55.670 56.100 -0.210 0.000 1.035 59 R CB 1.344 31.567 30.300 -0.128 0.000 1.234 59 R HN 0.837 nan 8.270 nan 0.000 0.493 60 G N 0.852 109.623 108.800 -0.047 0.000 2.583 60 G HA2 -0.334 3.627 3.960 0.002 0.000 0.292 60 G HA3 -0.334 3.627 3.960 0.002 0.000 0.292 60 G C -0.543 174.265 174.900 -0.154 0.000 1.203 60 G CA 0.147 45.170 45.100 -0.129 0.000 0.987 60 G HN 0.351 nan 8.290 nan 0.000 0.554 61 F N 0.393 120.407 119.950 0.106 0.000 2.384 61 F HA 0.600 5.128 4.527 0.001 0.000 0.338 61 F C 0.928 176.711 175.800 -0.028 0.000 1.103 61 F CA -0.022 57.961 58.000 -0.028 0.000 1.157 61 F CB 1.703 40.731 39.000 0.047 0.000 1.167 61 F HN 0.625 nan 8.300 nan 0.000 0.529 62 C N 3.671 122.903 119.300 -0.114 0.000 2.982 62 C HA 0.469 4.930 4.460 0.002 0.000 0.372 62 C C -1.461 173.332 174.990 -0.329 0.000 1.061 62 C CA -0.565 58.411 59.018 -0.071 0.000 1.309 62 C CB -1.071 26.620 27.740 -0.081 0.000 1.766 62 C HN 0.854 nan 8.230 nan 0.000 0.504 63 H N 4.558 123.591 119.070 -0.062 0.000 2.481 63 H HA 0.669 5.225 4.556 0.001 0.000 0.333 63 H C -0.273 174.920 175.328 -0.226 0.000 1.066 63 H CA -0.279 55.678 56.048 -0.152 0.000 1.209 63 H CB 1.037 30.762 29.762 -0.062 0.000 1.445 63 H HN 0.574 nan 8.280 nan 0.000 0.488 64 L N 2.257 123.424 121.223 -0.093 0.000 2.334 64 L HA 0.302 4.643 4.340 0.002 0.000 0.275 64 L C 0.503 177.338 176.870 -0.058 0.000 1.036 64 L CA -0.901 53.868 54.840 -0.118 0.000 0.807 64 L CB 1.507 43.415 42.059 -0.253 0.000 1.231 64 L HN 0.855 nan 8.230 nan 0.000 0.438 65 C N -2.394 116.873 119.300 -0.055 0.000 2.881 65 C HA 0.224 4.685 4.460 0.002 0.000 0.290 65 C C 0.396 175.357 174.990 -0.049 0.000 1.362 65 C CA -0.917 58.067 59.018 -0.057 0.000 1.757 65 C CB -1.512 26.179 27.740 -0.081 0.000 2.265 65 C HN 0.764 nan 8.230 nan 0.000 0.600 66 D N 0.887 121.303 120.400 0.026 0.000 2.424 66 D HA 0.409 5.050 4.640 0.002 0.000 0.244 66 D C 1.260 177.461 176.300 -0.165 0.000 1.134 66 D CA 0.963 54.988 54.000 0.043 0.000 0.881 66 D CB 0.826 41.759 40.800 0.222 0.000 1.191 66 D HN 0.834 nan 8.370 nan 0.000 0.445 67 G N 2.522 111.135 108.800 -0.311 0.000 2.284 67 G HA2 -0.286 3.675 3.960 0.002 0.000 0.216 67 G HA3 -0.286 3.675 3.960 0.002 0.000 0.216 67 G C 0.687 175.407 174.900 -0.299 0.000 1.009 67 G CA 0.057 44.735 45.100 -0.703 0.000 0.625 67 G HN 0.529 nan 8.290 nan 0.000 0.501 68 Q N 0.054 119.736 119.800 -0.197 0.000 2.198 68 Q HA 0.341 4.682 4.340 0.002 0.000 0.209 68 Q C 1.487 177.404 176.000 -0.140 0.000 0.848 68 Q CA 0.168 55.889 55.803 -0.137 0.000 0.974 68 Q CB 0.430 29.103 28.738 -0.109 0.000 1.115 68 Q HN 0.546 nan 8.270 nan 0.000 0.494 69 E N 1.384 121.501 120.200 -0.138 0.000 2.267 69 E HA -0.186 4.165 4.350 0.002 0.000 0.197 69 E C 1.810 178.319 176.600 -0.152 0.000 0.998 69 E CA 1.283 57.593 56.400 -0.151 0.000 0.830 69 E CB -0.055 29.571 29.700 -0.122 0.000 0.751 69 E HN 0.424 nan 8.360 nan 0.000 0.491 70 A N 0.001 122.747 122.820 -0.123 0.000 1.968 70 A HA -0.154 4.167 4.320 0.002 0.000 0.217 70 A C 2.242 179.749 177.584 -0.128 0.000 1.169 70 A CA 1.008 52.973 52.037 -0.120 0.000 0.638 70 A CB -0.717 18.229 19.000 -0.090 0.000 0.812 70 A HN 0.390 nan 8.150 nan 0.000 0.446 71 C N -0.492 118.739 119.300 -0.115 0.000 2.418 71 C HA -0.219 4.242 4.460 0.002 0.000 0.280 71 C C 3.107 178.014 174.990 -0.139 0.000 1.223 71 C CA 1.010 59.982 59.018 -0.077 0.000 1.736 71 C CB -1.697 26.033 27.740 -0.016 0.000 2.056 71 C HN 0.865 nan 8.230 nan 0.000 0.459 72 C N 0.565 119.634 119.300 -0.384 0.000 2.440 72 C HA 0.019 4.480 4.460 0.002 0.000 0.278 72 C C 2.541 177.315 174.990 -0.360 0.000 1.295 72 C CA 0.954 59.516 59.018 -0.760 0.000 1.738 72 C CB -1.660 25.159 27.740 -1.535 0.000 1.987 72 C HN 0.441 nan 8.230 nan 0.000 0.492 73 V N 2.169 121.925 119.914 -0.263 0.000 2.453 73 V HA 0.052 4.173 4.120 0.002 0.000 0.247 73 V C 3.025 178.979 176.094 -0.233 0.000 1.048 73 V CA 2.248 64.436 62.300 -0.186 0.000 1.049 73 V CB -1.597 30.145 31.823 -0.135 0.000 0.672 73 V HN 0.699 nan 8.190 nan 0.000 0.457 74 G N -0.112 108.556 108.800 -0.221 0.000 2.402 74 G HA2 -0.168 3.793 3.960 0.002 0.000 0.216 74 G HA3 -0.168 3.793 3.960 0.002 0.000 0.216 74 G C 1.480 176.303 174.900 -0.129 0.000 1.162 74 G CA 0.633 45.599 45.100 -0.223 0.000 0.777 74 G HN 0.337 nan 8.290 nan 0.000 0.539 75 L N 0.810 122.004 121.223 -0.049 0.000 2.017 75 L HA 0.007 4.348 4.340 0.002 0.000 0.208 75 L C 2.628 179.511 176.870 0.023 0.000 1.073 75 L CA 1.830 56.693 54.840 0.037 0.000 0.745 75 L CB -1.024 41.139 42.059 0.173 0.000 0.894 75 L HN 0.276 nan 8.230 nan 0.000 0.432 76 E N -0.403 119.797 120.200 0.001 0.000 2.209 76 E HA -0.166 4.185 4.350 0.002 0.000 0.196 76 E C 1.995 178.587 176.600 -0.013 0.000 0.993 76 E CA 1.234 57.632 56.400 -0.003 0.000 0.819 76 E CB -0.090 29.587 29.700 -0.039 0.000 0.745 76 E HN 0.408 nan 8.360 nan 0.000 0.477 77 A N -0.740 122.043 122.820 -0.062 0.000 2.169 77 A HA 0.229 4.550 4.320 0.002 0.000 0.212 77 A C 1.986 179.571 177.584 0.002 0.000 1.153 77 A CA 0.829 52.842 52.037 -0.041 0.000 0.756 77 A CB -0.151 18.681 19.000 -0.279 0.000 0.813 77 A HN 0.298 nan 8.150 nan 0.000 0.471 78 G N -0.227 108.573 108.800 -0.000 0.000 3.159 78 G HA2 0.440 4.401 3.960 0.002 0.000 0.232 78 G HA3 0.440 4.401 3.960 0.002 0.000 0.232 78 G C 0.478 175.404 174.900 0.043 0.000 1.116 78 G CA 0.467 45.586 45.100 0.031 0.000 0.767 78 G HN 0.613 nan 8.290 nan 0.000 0.547 79 I N -2.952 117.641 120.570 0.038 0.000 3.206 79 I HA 0.604 4.775 4.170 0.002 0.000 0.313 79 I C -1.122 175.014 176.117 0.031 0.000 1.103 79 I CA -1.502 59.822 61.300 0.040 0.000 0.985 79 I CB 1.905 39.933 38.000 0.046 0.000 1.240 79 I HN -0.182 nan 8.210 nan 0.000 0.464 80 N N 2.098 120.813 118.700 0.025 0.000 2.489 80 N HA 0.407 5.148 4.740 0.002 0.000 0.284 80 N C -2.046 173.459 175.510 -0.008 0.000 1.158 80 N CA -1.419 51.639 53.050 0.012 0.000 0.965 80 N CB 0.824 39.320 38.487 0.014 0.000 1.195 80 N HN 0.483 nan 8.380 nan 0.000 0.506 81 P HA -0.152 nan 4.420 nan 0.000 0.221 81 P C 0.842 178.098 177.300 -0.073 0.000 1.145 81 P CA 1.349 64.424 63.100 -0.042 0.000 0.795 81 P CB -0.154 31.523 31.700 -0.039 0.000 0.775 82 T N -4.931 109.587 114.554 -0.061 0.000 3.081 82 T HA 0.035 4.386 4.350 0.002 0.000 0.255 82 T C 0.698 175.296 174.700 -0.170 0.000 1.113 82 T CA -0.078 61.968 62.100 -0.090 0.000 1.082 82 T CB -0.431 68.427 68.868 -0.015 0.000 0.939 82 T HN 0.004 nan 8.240 nan 0.000 0.506 83 D N 1.582 121.922 120.400 -0.099 0.000 2.371 83 D HA 0.190 4.831 4.640 0.002 0.000 0.242 83 D C 0.122 176.301 176.300 -0.202 0.000 1.218 83 D CA 0.109 54.081 54.000 -0.048 0.000 0.945 83 D CB 0.466 41.292 40.800 0.045 0.000 1.137 83 D HN 0.398 nan 8.370 nan 0.000 0.464 84 H N -0.070 119.074 119.070 0.123 0.000 2.622 84 H HA 0.585 5.142 4.556 0.002 0.000 0.363 84 H C -0.598 174.828 175.328 0.163 0.000 1.151 84 H CA -0.674 55.500 56.048 0.209 0.000 1.184 84 H CB 2.463 32.355 29.762 0.217 0.000 1.643 84 H HN 0.164 nan 8.280 nan 0.000 0.531 85 L N 3.274 124.692 121.223 0.326 0.000 2.445 85 L HA 0.566 4.907 4.340 0.002 0.000 0.262 85 L C -1.563 175.408 176.870 0.167 0.000 0.974 85 L CA -0.702 54.253 54.840 0.192 0.000 0.822 85 L CB 2.560 44.741 42.059 0.204 0.000 1.339 85 L HN 0.610 nan 8.230 nan 0.000 0.409 86 I N 2.618 123.174 120.570 -0.023 0.000 2.769 86 I HA 0.635 4.806 4.170 0.002 0.000 0.298 86 I C -0.887 175.094 176.117 -0.226 0.000 1.128 86 I CA 0.157 61.365 61.300 -0.153 0.000 1.031 86 I CB 2.513 40.427 38.000 -0.143 0.000 1.235 86 I HN 0.711 nan 8.210 nan 0.000 0.423 87 T N 3.509 117.894 114.554 -0.282 0.000 2.618 87 T HA 0.806 5.157 4.350 0.002 0.000 0.286 87 T C -0.201 174.348 174.700 -0.252 0.000 1.027 87 T CA 0.288 62.218 62.100 -0.283 0.000 1.063 87 T CB 1.377 70.001 68.868 -0.407 0.000 1.440 87 T HN 0.744 nan 8.240 nan 0.000 0.505 88 A N -0.125 122.507 122.820 -0.314 0.000 3.699 88 A HA 0.560 4.881 4.320 0.002 0.000 0.167 88 A C 0.855 178.183 177.584 -0.428 0.000 1.780 88 A CA 0.524 52.328 52.037 -0.388 0.000 1.483 88 A CB -0.837 17.789 19.000 -0.622 0.000 1.720 88 A HN 0.996 nan 8.150 nan 0.000 0.671 89 Y N -1.815 118.344 120.300 -0.235 0.000 2.478 89 Y HA 0.437 4.988 4.550 0.002 0.000 0.261 89 Y C 1.300 177.041 175.900 -0.266 0.000 1.127 89 Y CA 0.097 58.020 58.100 -0.294 0.000 1.288 89 Y CB -0.152 38.004 38.460 -0.507 0.000 1.084 89 Y HN 0.294 nan 8.280 nan 0.000 0.530 90 R N 1.632 121.818 120.500 -0.523 0.000 4.138 90 R HA 0.475 4.816 4.340 0.002 0.000 0.206 90 R C 0.392 176.615 176.300 -0.129 0.000 1.667 90 R CA 0.375 56.336 56.100 -0.231 0.000 1.481 90 R CB -0.375 29.794 30.300 -0.219 0.000 1.388 90 R HN 0.464 nan 8.270 nan 0.000 0.776 91 A N 0.557 123.322 122.820 -0.091 0.000 2.382 91 A HA 0.096 4.417 4.320 0.002 0.000 0.228 91 A C 0.973 178.692 177.584 0.225 0.000 1.217 91 A CA -0.093 52.038 52.037 0.157 0.000 0.923 91 A CB -0.074 19.066 19.000 0.233 0.000 0.979 91 A HN 0.765 nan 8.150 nan 0.000 0.515 92 H N -0.129 119.004 119.070 0.106 0.000 2.321 92 H HA -0.189 4.368 4.556 0.001 0.000 0.295 92 H C 2.347 177.682 175.328 0.012 0.000 1.102 92 H CA 0.959 57.041 56.048 0.056 0.000 1.266 92 H CB -0.008 29.771 29.762 0.028 0.000 1.363 92 H HN 0.494 nan 8.280 nan 0.000 0.492 93 G N 0.402 109.235 108.800 0.056 0.000 2.421 93 G HA2 -0.239 3.722 3.960 0.002 0.000 0.216 93 G HA3 -0.239 3.722 3.960 0.002 0.000 0.216 93 G C 1.242 176.040 174.900 -0.169 0.000 1.171 93 G CA 0.824 45.871 45.100 -0.089 0.000 0.775 93 G HN 0.233 nan 8.290 nan 0.000 0.543 94 F N 1.574 121.475 119.950 -0.080 0.000 2.095 94 F HA -0.116 4.412 4.527 0.001 0.000 0.298 94 F C 3.250 178.718 175.800 -0.553 0.000 1.104 94 F CA 1.844 59.684 58.000 -0.267 0.000 1.232 94 F CB -0.942 37.956 39.000 -0.170 0.000 0.987 94 F HN 0.249 nan 8.300 nan 0.000 0.475 95 T N -1.506 112.867 114.554 -0.301 0.000 2.833 95 T HA -0.280 4.071 4.350 0.002 0.000 0.269 95 T C 1.911 176.505 174.700 -0.177 0.000 1.054 95 T CA 1.357 63.216 62.100 -0.402 0.000 1.135 95 T CB -0.973 67.857 68.868 -0.063 0.000 0.869 95 T HN 0.259 nan 8.240 nan 0.000 0.466 96 F N 3.083 122.928 119.950 -0.175 0.000 2.128 96 F HA 0.009 4.537 4.527 0.002 0.000 0.295 96 F C 2.623 178.335 175.800 -0.147 0.000 1.100 96 F CA 1.983 59.904 58.000 -0.132 0.000 1.260 96 F CB -0.773 38.165 39.000 -0.102 0.000 1.009 96 F HN 0.348 nan 8.300 nan 0.000 0.476 97 T N -2.071 112.337 114.554 -0.243 0.000 3.007 97 T HA -0.118 4.233 4.350 0.002 0.000 0.270 97 T C 1.868 176.383 174.700 -0.308 0.000 1.107 97 T CA 1.043 62.946 62.100 -0.327 0.000 1.118 97 T CB -0.400 68.357 68.868 -0.184 0.000 0.889 97 T HN 0.180 nan 8.240 nan 0.000 0.506 98 R N 0.357 120.676 120.500 -0.302 0.000 2.334 98 R HA 0.426 4.767 4.340 0.002 0.000 0.216 98 R C 1.591 177.760 176.300 -0.217 0.000 0.905 98 R CA 0.672 56.626 56.100 -0.243 0.000 1.064 98 R CB -0.149 29.927 30.300 -0.373 0.000 1.046 98 R HN 0.574 nan 8.270 nan 0.000 0.508 99 G N -1.105 107.530 108.800 -0.275 0.000 2.545 99 G HA2 -0.182 3.779 3.960 0.002 0.000 0.195 99 G HA3 -0.182 3.779 3.960 0.002 0.000 0.195 99 G C -0.604 174.201 174.900 -0.159 0.000 1.009 99 G CA -0.443 44.532 45.100 -0.209 0.000 0.703 99 G HN 0.062 nan 8.290 nan 0.000 0.479 100 L N 2.783 123.936 121.223 -0.116 0.000 2.439 100 L HA 0.613 4.954 4.340 0.002 0.000 0.269 100 L C 1.507 178.389 176.870 0.020 0.000 1.179 100 L CA 0.191 55.016 54.840 -0.025 0.000 0.828 100 L CB 1.177 43.249 42.059 0.021 0.000 1.106 100 L HN 0.607 nan 8.230 nan 0.000 0.467 101 S N 1.391 117.120 115.700 0.049 0.000 2.645 101 S HA 0.333 4.804 4.470 0.002 0.000 0.266 101 S C 1.174 175.854 174.600 0.134 0.000 1.258 101 S CA -0.719 57.545 58.200 0.106 0.000 0.990 101 S CB 1.043 64.262 63.200 0.031 0.000 0.967 101 S HN 0.302 nan 8.310 nan 0.000 0.556 102 V N 1.854 121.848 119.914 0.133 0.000 2.427 102 V HA -0.135 3.986 4.120 0.002 0.000 0.248 102 V C 2.841 178.964 176.094 0.048 0.000 1.051 102 V CA 1.726 64.061 62.300 0.059 0.000 1.048 102 V CB -1.131 30.682 31.823 -0.017 0.000 0.666 102 V HN 0.790 nan 8.190 nan 0.000 0.456 103 R N 0.287 120.803 120.500 0.026 0.000 2.080 103 R HA -0.229 4.112 4.340 0.002 0.000 0.236 103 R C 2.321 178.715 176.300 0.158 0.000 1.137 103 R CA 2.060 58.192 56.100 0.053 0.000 0.943 103 R CB -0.414 29.728 30.300 -0.264 0.000 0.846 103 R HN 0.594 nan 8.270 nan 0.000 0.431 104 E N 0.465 120.721 120.200 0.094 0.000 2.110 104 E HA -0.150 4.201 4.350 0.002 0.000 0.193 104 E C 2.059 178.723 176.600 0.106 0.000 0.988 104 E CA 1.113 57.584 56.400 0.118 0.000 0.804 104 E CB -0.076 29.673 29.700 0.082 0.000 0.745 104 E HN 0.344 nan 8.360 nan 0.000 0.458 105 I N 0.717 121.334 120.570 0.078 0.000 2.163 105 I HA -0.261 3.910 4.170 0.002 0.000 0.240 105 I C 2.291 178.409 176.117 0.002 0.000 1.081 105 I CA 0.992 62.314 61.300 0.037 0.000 1.353 105 I CB -0.265 37.746 38.000 0.018 0.000 1.054 105 I HN 0.107 nan 8.210 nan 0.000 0.407 106 L N 0.709 121.944 121.223 0.020 0.000 2.083 106 L HA -0.167 4.174 4.340 0.002 0.000 0.209 106 L C 2.856 179.749 176.870 0.038 0.000 1.083 106 L CA 1.248 56.094 54.840 0.010 0.000 0.752 106 L CB -0.755 41.323 42.059 0.031 0.000 0.899 106 L HN 0.237 nan 8.230 nan 0.000 0.433 107 A N -0.142 122.740 122.820 0.103 0.000 1.972 107 A HA -0.241 4.080 4.320 0.002 0.000 0.219 107 A C 2.181 179.794 177.584 0.048 0.000 1.169 107 A CA 1.814 53.895 52.037 0.074 0.000 0.635 107 A CB -0.377 18.729 19.000 0.177 0.000 0.810 107 A HN 0.384 nan 8.150 nan 0.000 0.446 108 E N 0.219 120.458 120.200 0.065 0.000 2.072 108 E HA -0.090 4.261 4.350 0.002 0.000 0.191 108 E C 1.784 178.414 176.600 0.050 0.000 0.985 108 E CA 1.114 57.554 56.400 0.067 0.000 0.801 108 E CB -0.379 29.377 29.700 0.093 0.000 0.750 108 E HN 0.592 nan 8.360 nan 0.000 0.452 109 L N 0.154 121.390 121.223 0.021 0.000 2.141 109 L HA -0.090 4.251 4.340 0.002 0.000 0.209 109 L C 2.123 179.003 176.870 0.016 0.000 1.094 109 L CA 1.637 56.489 54.840 0.020 0.000 0.763 109 L CB -0.466 41.574 42.059 -0.033 0.000 0.908 109 L HN 0.297 nan 8.230 nan 0.000 0.437 110 T N -3.767 110.784 114.554 -0.004 0.000 3.107 110 T HA 0.235 4.586 4.350 0.002 0.000 0.249 110 T C 1.266 175.947 174.700 -0.031 0.000 1.096 110 T CA 0.307 62.390 62.100 -0.029 0.000 1.012 110 T CB 0.323 69.162 68.868 -0.048 0.000 0.977 110 T HN 0.412 nan 8.240 nan 0.000 0.527 111 G N 2.150 110.947 108.800 -0.006 0.000 2.256 111 G HA2 -0.201 3.760 3.960 0.002 0.000 0.272 111 G HA3 -0.201 3.760 3.960 0.002 0.000 0.272 111 G C -0.082 174.806 174.900 -0.021 0.000 1.076 111 G CA -0.479 44.620 45.100 -0.003 0.000 0.882 111 G HN 0.574 nan 8.290 nan 0.000 0.497 112 R N -0.400 120.086 120.500 -0.025 0.000 2.856 112 R HA 0.517 4.858 4.340 0.002 0.000 0.258 112 R C 1.592 177.881 176.300 -0.018 0.000 1.066 112 R CA -0.492 55.579 56.100 -0.048 0.000 1.045 112 R CB 0.541 30.774 30.300 -0.111 0.000 1.178 112 R HN 0.410 nan 8.270 nan 0.000 0.499 113 K N -0.182 120.203 120.400 -0.025 0.000 2.288 113 K HA -0.025 4.295 4.320 0.002 0.000 0.201 113 K C 1.250 177.882 176.600 0.053 0.000 1.048 113 K CA 1.684 57.978 56.287 0.012 0.000 0.956 113 K CB -0.128 32.375 32.500 0.004 0.000 0.746 113 K HN 0.647 nan 8.250 nan 0.000 0.461 114 G N 1.487 110.325 108.800 0.064 0.000 2.848 114 G HA2 0.088 4.049 3.960 0.002 0.000 0.208 114 G HA3 0.088 4.049 3.960 0.002 0.000 0.208 114 G C 0.581 175.594 174.900 0.188 0.000 1.152 114 G CA 0.068 45.280 45.100 0.185 0.000 0.789 114 G HN 0.429 nan 8.290 nan 0.000 0.531 115 G N -0.680 108.190 108.800 0.117 0.000 2.636 115 G HA2 0.205 4.166 3.960 0.002 0.000 0.246 115 G HA3 0.205 4.166 3.960 0.002 0.000 0.246 115 G C 1.486 176.453 174.900 0.112 0.000 1.216 115 G CA 0.215 45.383 45.100 0.114 0.000 0.854 115 G HN 0.536 nan 8.290 nan 0.000 0.572 116 C N -0.922 118.446 119.300 0.113 0.000 2.435 116 C HA 0.309 4.769 4.460 0.002 0.000 0.279 116 C C 2.373 177.426 174.990 0.105 0.000 1.321 116 C CA 0.870 59.955 59.018 0.110 0.000 1.752 116 C CB -1.004 26.811 27.740 0.124 0.000 1.959 116 C HN 0.779 nan 8.230 nan 0.000 0.500 117 A N -0.239 122.649 122.820 0.114 0.000 2.545 117 A HA 0.379 4.700 4.320 0.002 0.000 0.277 117 A C 0.929 178.563 177.584 0.084 0.000 1.301 117 A CA -0.213 51.882 52.037 0.096 0.000 0.935 117 A CB -0.416 18.661 19.000 0.128 0.000 1.093 117 A HN 0.552 nan 8.150 nan 0.000 0.519 118 K N -1.305 119.144 120.400 0.081 0.000 3.088 118 K HA -0.254 4.067 4.320 0.002 0.000 0.273 118 K C 0.938 177.569 176.600 0.051 0.000 1.111 118 K CA 0.917 57.245 56.287 0.068 0.000 0.803 118 K CB -2.246 30.301 32.500 0.079 0.000 1.226 118 K HN 1.742 nan 8.250 nan 0.000 0.485 119 G N 0.011 108.848 108.800 0.061 0.000 2.176 119 G HA2 -0.330 3.631 3.960 0.002 0.000 0.253 119 G HA3 -0.330 3.631 3.960 0.002 0.000 0.253 119 G C 0.824 175.758 174.900 0.056 0.000 0.979 119 G CA 0.562 45.691 45.100 0.049 0.000 0.641 119 G HN 0.264 nan 8.290 nan 0.000 0.530 120 K N 0.196 120.639 120.400 0.070 0.000 2.217 120 K HA 0.071 4.392 4.320 0.002 0.000 0.202 120 K C 2.395 179.057 176.600 0.105 0.000 1.051 120 K CA 1.416 57.743 56.287 0.067 0.000 0.952 120 K CB -0.126 32.415 32.500 0.068 0.000 0.736 120 K HN 0.502 nan 8.250 nan 0.000 0.453 121 G N -0.143 108.755 108.800 0.163 0.000 2.768 121 G HA2 0.278 4.239 3.960 0.002 0.000 0.201 121 G HA3 0.278 4.239 3.960 0.002 0.000 0.201 121 G C 0.692 175.788 174.900 0.327 0.000 1.089 121 G CA 0.518 45.787 45.100 0.281 0.000 0.787 121 G HN 0.459 nan 8.290 nan 0.000 0.547 122 G N 0.133 109.064 108.800 0.219 0.000 2.562 122 G HA2 -0.254 3.707 3.960 0.002 0.000 0.250 122 G HA3 -0.254 3.707 3.960 0.002 0.000 0.250 122 G C 1.155 176.172 174.900 0.195 0.000 1.269 122 G CA 0.631 45.842 45.100 0.185 0.000 0.919 122 G HN 0.861 nan 8.290 nan 0.000 0.574 123 S N -0.716 115.112 115.700 0.214 0.000 2.387 123 S HA -0.110 4.361 4.470 0.002 0.000 0.230 123 S C 2.423 177.166 174.600 0.239 0.000 1.035 123 S CA 2.558 60.931 58.200 0.289 0.000 1.014 123 S CB -0.329 63.094 63.200 0.372 0.000 0.836 123 S HN 0.470 nan 8.310 nan 0.000 0.466 124 M N -0.492 119.120 119.600 0.021 0.000 2.465 124 M HA 0.139 4.620 4.480 0.002 0.000 0.249 124 M C -0.092 175.962 176.300 -0.409 0.000 1.130 124 M CA 0.416 55.563 55.300 -0.254 0.000 1.067 124 M CB 0.300 32.601 32.600 -0.498 0.000 1.394 124 M HN 0.212 nan 8.290 nan 0.000 0.483 125 H N -0.046 119.128 119.070 0.173 0.000 2.591 125 H HA 0.435 4.992 4.556 0.001 0.000 0.241 125 H C -0.656 174.788 175.328 0.193 0.000 1.292 125 H CA -0.103 56.043 56.048 0.164 0.000 1.022 125 H CB -0.141 29.761 29.762 0.233 0.000 1.875 125 H HN 0.267 nan 8.280 nan 0.000 0.570 126 M N 0.865 120.568 119.600 0.171 0.000 2.264 126 M HA 0.306 4.787 4.480 0.002 0.000 0.352 126 M C -0.874 175.476 176.300 0.083 0.000 1.173 126 M CA -0.493 54.956 55.300 0.248 0.000 1.075 126 M CB 1.288 34.049 32.600 0.268 0.000 1.621 126 M HN 0.050 nan 8.290 nan 0.000 0.457 127 Y N 0.875 121.293 120.300 0.197 0.000 2.487 127 Y HA 0.825 5.375 4.550 0.001 0.000 0.337 127 Y C 0.112 176.147 175.900 0.225 0.000 1.076 127 Y CA -0.690 57.501 58.100 0.152 0.000 1.115 127 Y CB 1.824 40.301 38.460 0.028 0.000 1.235 127 Y HN 0.766 nan 8.280 nan 0.000 0.468 128 A N 1.229 124.278 122.820 0.382 0.000 2.567 128 A HA 0.670 4.991 4.320 0.002 0.000 0.289 128 A C -1.271 176.358 177.584 0.075 0.000 1.177 128 A CA -1.121 51.037 52.037 0.202 0.000 0.694 128 A CB 1.041 20.130 19.000 0.148 0.000 1.292 128 A HN 0.455 nan 8.150 nan 0.000 0.425 129 K N 1.843 122.253 120.400 0.017 0.000 2.437 129 K HA 0.052 4.373 4.320 0.002 0.000 0.277 129 K C 0.007 176.565 176.600 -0.069 0.000 1.073 129 K CA 1.262 57.524 56.287 -0.041 0.000 1.105 129 K CB -0.934 31.548 32.500 -0.030 0.000 0.881 129 K HN 0.617 nan 8.250 nan 0.000 0.475 130 N N 1.897 120.489 118.700 -0.181 0.000 2.741 130 N HA -0.286 4.455 4.740 0.002 0.000 0.251 130 N C -0.963 174.524 175.510 -0.038 0.000 1.112 130 N CA 1.033 53.982 53.050 -0.169 0.000 0.750 130 N CB -1.648 36.712 38.487 -0.213 0.000 1.119 130 N HN 0.447 nan 8.380 nan 0.000 0.561 131 F N 0.566 120.303 119.950 -0.356 0.000 2.553 131 F HA 0.397 4.925 4.527 0.001 0.000 0.335 131 F C -0.650 175.020 175.800 -0.216 0.000 1.148 131 F CA -1.076 56.829 58.000 -0.158 0.000 0.963 131 F CB 0.620 39.575 39.000 -0.076 0.000 1.217 131 F HN -0.019 nan 8.300 nan 0.000 0.441 132 Y N 4.654 124.554 120.300 -0.667 0.000 2.801 132 Y HA 0.551 5.102 4.550 0.001 0.000 0.318 132 Y C 0.972 176.291 175.900 -0.968 0.000 1.073 132 Y CA -0.262 57.556 58.100 -0.471 0.000 1.360 132 Y CB 0.257 38.633 38.460 -0.140 0.000 1.220 132 Y HN 0.890 nan 8.280 nan 0.000 0.536 133 G N -0.607 107.248 108.800 -1.574 0.000 2.712 133 G HA2 0.290 4.251 3.960 0.002 0.000 0.683 133 G HA3 0.290 4.251 3.960 0.002 0.000 0.683 133 G C 0.105 174.559 174.900 -0.744 0.000 1.320 133 G CA -0.339 44.060 45.100 -1.169 0.000 0.847 133 G HN 1.113 nan 8.290 nan 0.000 0.553 134 G N -0.551 108.057 108.800 -0.319 0.000 2.545 134 G HA2 0.044 4.005 3.960 0.002 0.000 0.279 134 G HA3 0.044 4.005 3.960 0.002 0.000 0.279 134 G C -0.333 174.469 174.900 -0.163 0.000 1.131 134 G CA 0.565 45.530 45.100 -0.224 0.000 1.100 134 G HN 1.451 nan 8.290 nan 0.000 0.525 135 N N -0.245 118.401 118.700 -0.090 0.000 2.410 135 N HA 0.520 5.261 4.740 0.002 0.000 0.287 135 N C 1.044 176.597 175.510 0.071 0.000 1.044 135 N CA -0.063 53.006 53.050 0.031 0.000 0.881 135 N CB 1.876 40.351 38.487 -0.020 0.000 1.405 135 N HN 0.381 nan 8.380 nan 0.000 0.490 136 G N 1.040 109.928 108.800 0.146 0.000 2.880 136 G HA2 0.079 4.040 3.960 0.002 0.000 0.209 136 G HA3 0.079 4.040 3.960 0.002 0.000 0.209 136 G C 0.491 175.427 174.900 0.059 0.000 1.157 136 G CA 0.255 45.408 45.100 0.089 0.000 0.779 136 G HN 0.468 nan 8.290 nan 0.000 0.539 137 I N 2.331 122.945 120.570 0.073 0.000 2.307 137 I HA 0.210 4.381 4.170 0.002 0.000 0.289 137 I C 0.217 176.359 176.117 0.042 0.000 1.021 137 I CA -1.095 60.231 61.300 0.042 0.000 1.224 137 I CB 1.069 39.092 38.000 0.037 0.000 1.376 137 I HN -0.303 nan 8.210 nan 0.000 0.470 138 V N 7.031 126.974 119.914 0.048 0.000 2.539 138 V HA 0.169 4.290 4.120 0.002 0.000 0.300 138 V C 1.461 177.561 176.094 0.009 0.000 1.019 138 V CA 1.772 64.106 62.300 0.056 0.000 1.160 138 V CB 0.193 32.055 31.823 0.064 0.000 0.901 138 V HN 1.154 nan 8.190 nan 0.000 0.481 139 G N 4.526 113.319 108.800 -0.012 0.000 2.268 139 G HA2 -0.265 3.696 3.960 0.002 0.000 0.240 139 G HA3 -0.265 3.696 3.960 0.002 0.000 0.240 139 G C 1.068 175.931 174.900 -0.061 0.000 1.010 139 G CA 0.459 45.521 45.100 -0.064 0.000 0.618 139 G HN 1.382 nan 8.290 nan 0.000 0.516 140 A N 0.724 123.527 122.820 -0.029 0.000 2.070 140 A HA 0.050 4.371 4.320 0.002 0.000 0.220 140 A C 2.220 179.784 177.584 -0.032 0.000 1.159 140 A CA 2.375 54.398 52.037 -0.024 0.000 0.656 140 A CB -0.335 18.665 19.000 0.001 0.000 0.800 140 A HN 1.016 nan 8.150 nan 0.000 0.453 141 Q N -0.101 119.676 119.800 -0.038 0.000 2.435 141 Q HA 0.002 4.343 4.340 0.002 0.000 0.207 141 Q C 1.543 177.513 176.000 -0.049 0.000 0.956 141 Q CA 1.491 57.263 55.803 -0.050 0.000 0.917 141 Q CB -0.748 27.947 28.738 -0.072 0.000 0.997 141 Q HN 0.380 nan 8.270 nan 0.000 0.497 142 V N 1.811 121.698 119.914 -0.046 0.000 2.346 142 V HA -0.081 4.040 4.120 0.002 0.000 0.244 142 V C -0.620 175.475 176.094 0.001 0.000 1.037 142 V CA 1.386 63.678 62.300 -0.013 0.000 1.029 142 V CB -1.356 30.412 31.823 -0.092 0.000 0.663 142 V HN 0.252 nan 8.190 nan 0.000 0.454 143 P HA -0.118 nan 4.420 nan 0.000 0.217 143 P C 1.968 179.253 177.300 -0.025 0.000 1.150 143 P CA 1.367 64.460 63.100 -0.012 0.000 0.832 143 P CB -0.057 31.628 31.700 -0.024 0.000 0.787 144 L N -1.013 120.181 121.223 -0.048 0.000 2.013 144 L HA -0.176 4.165 4.340 0.002 0.000 0.212 144 L C 2.634 179.420 176.870 -0.141 0.000 1.073 144 L CA 2.189 56.977 54.840 -0.085 0.000 0.753 144 L CB -1.855 40.154 42.059 -0.082 0.000 0.890 144 L HN 0.106 nan 8.230 nan 0.000 0.432 145 G N -0.642 108.078 108.800 -0.133 0.000 2.422 145 G HA2 -0.198 3.763 3.960 0.002 0.000 0.218 145 G HA3 -0.198 3.763 3.960 0.002 0.000 0.218 145 G C 1.748 176.545 174.900 -0.171 0.000 1.146 145 G CA 0.780 45.773 45.100 -0.178 0.000 0.769 145 G HN 0.488 nan 8.290 nan 0.000 0.547 146 A N 0.688 123.449 122.820 -0.097 0.000 1.969 146 A HA 0.220 4.541 4.320 0.002 0.000 0.218 146 A C 2.620 180.203 177.584 -0.002 0.000 1.169 146 A CA 1.925 53.940 52.037 -0.037 0.000 0.635 146 A CB -0.724 18.332 19.000 0.092 0.000 0.810 146 A HN 0.463 nan 8.150 nan 0.000 0.445 147 G N -0.061 108.720 108.800 -0.031 0.000 2.408 147 G HA2 -0.074 3.887 3.960 0.002 0.000 0.215 147 G HA3 -0.074 3.887 3.960 0.002 0.000 0.215 147 G C 1.461 176.288 174.900 -0.121 0.000 1.156 147 G CA 0.941 46.019 45.100 -0.037 0.000 0.793 147 G HN 0.443 nan 8.290 nan 0.000 0.535 148 I N 1.620 122.059 120.570 -0.217 0.000 2.264 148 I HA -0.185 3.986 4.170 0.002 0.000 0.248 148 I C 3.216 179.186 176.117 -0.245 0.000 1.111 148 I CA 1.121 62.227 61.300 -0.324 0.000 1.382 148 I CB -0.082 37.613 38.000 -0.508 0.000 1.060 148 I HN 0.224 nan 8.210 nan 0.000 0.418 149 A N 0.377 123.101 122.820 -0.160 0.000 1.930 149 A HA -0.186 4.134 4.320 0.002 0.000 0.217 149 A C 2.237 179.806 177.584 -0.026 0.000 1.175 149 A CA 1.375 53.356 52.037 -0.093 0.000 0.627 149 A CB -0.773 18.181 19.000 -0.077 0.000 0.815 149 A HN 0.379 nan 8.150 nan 0.000 0.443 150 L N -0.025 121.204 121.223 0.010 0.000 2.042 150 L HA -0.129 4.212 4.340 0.002 0.000 0.210 150 L C 2.644 179.527 176.870 0.022 0.000 1.076 150 L CA 2.303 57.180 54.840 0.062 0.000 0.749 150 L CB -0.810 41.304 42.059 0.092 0.000 0.893 150 L HN 0.344 nan 8.230 nan 0.000 0.432 151 A N -1.373 121.406 122.820 -0.070 0.000 1.933 151 A HA -0.232 4.088 4.320 0.002 0.000 0.218 151 A C 2.402 179.971 177.584 -0.024 0.000 1.175 151 A CA 1.767 53.749 52.037 -0.090 0.000 0.628 151 A CB -1.474 17.424 19.000 -0.170 0.000 0.814 151 A HN 0.657 nan 8.150 nan 0.000 0.444 152 C N -0.626 118.630 119.300 -0.074 0.000 2.413 152 C HA -0.122 4.339 4.460 0.002 0.000 0.277 152 C C 2.683 177.699 174.990 0.044 0.000 1.228 152 C CA 1.413 60.417 59.018 -0.023 0.000 1.731 152 C CB -1.052 26.669 27.740 -0.032 0.000 2.042 152 C HN 0.709 nan 8.230 nan 0.000 0.468 153 K N -0.654 119.778 120.400 0.055 0.000 2.097 153 K HA -0.207 4.114 4.320 0.002 0.000 0.206 153 K C 2.037 178.683 176.600 0.077 0.000 1.049 153 K CA 1.590 57.913 56.287 0.061 0.000 0.933 153 K CB -0.377 32.164 32.500 0.068 0.000 0.717 153 K HN 0.635 nan 8.250 nan 0.000 0.442 154 Y N 1.682 121.960 120.300 -0.037 0.000 2.200 154 Y HA -0.143 4.407 4.550 0.001 0.000 0.290 154 Y C 1.690 177.571 175.900 -0.031 0.000 1.137 154 Y CA 1.689 59.762 58.100 -0.045 0.000 1.163 154 Y CB 0.038 38.464 38.460 -0.057 0.000 0.988 154 Y HN 0.189 nan 8.280 nan 0.000 0.518 155 N N -0.394 118.436 118.700 0.217 0.000 2.446 155 N HA 0.036 4.777 4.740 0.002 0.000 0.179 155 N C 1.254 176.802 175.510 0.063 0.000 1.054 155 N CA 1.121 54.255 53.050 0.139 0.000 0.905 155 N CB -0.112 38.445 38.487 0.117 0.000 0.973 155 N HN 0.436 nan 8.380 nan 0.000 0.448 156 G N 1.738 110.565 108.800 0.045 0.000 2.221 156 G HA2 -0.307 3.654 3.960 0.002 0.000 0.265 156 G HA3 -0.307 3.654 3.960 0.002 0.000 0.265 156 G C 0.566 175.484 174.900 0.030 0.000 1.041 156 G CA 0.476 45.589 45.100 0.021 0.000 0.807 156 G HN 0.437 nan 8.290 nan 0.000 0.502 157 K N -0.199 120.230 120.400 0.048 0.000 2.358 157 K HA 0.246 4.567 4.320 0.002 0.000 0.197 157 K C 0.730 177.360 176.600 0.050 0.000 1.025 157 K CA 0.064 56.382 56.287 0.051 0.000 1.104 157 K CB 0.624 33.164 32.500 0.067 0.000 0.855 157 K HN 0.162 nan 8.250 nan 0.000 0.531 158 D N 1.713 122.140 120.400 0.046 0.000 3.068 158 D HA -0.127 4.513 4.640 0.002 0.000 0.218 158 D C -0.713 175.625 176.300 0.063 0.000 1.145 158 D CA 1.043 55.069 54.000 0.042 0.000 0.896 158 D CB -1.042 39.775 40.800 0.029 0.000 1.105 158 D HN 0.453 nan 8.370 nan 0.000 0.423 159 E N -0.286 119.971 120.200 0.094 0.000 2.318 159 E HA 0.471 4.822 4.350 0.002 0.000 0.265 159 E C 0.729 177.407 176.600 0.131 0.000 1.069 159 E CA -0.699 55.787 56.400 0.142 0.000 0.893 159 E CB 1.800 31.653 29.700 0.255 0.000 1.076 159 E HN 0.153 nan 8.360 nan 0.000 0.414 160 V N -1.647 118.354 119.914 0.146 0.000 3.113 160 V HA 0.650 4.771 4.120 0.002 0.000 0.316 160 V C -0.857 175.320 176.094 0.137 0.000 1.125 160 V CA -0.983 61.377 62.300 0.101 0.000 1.026 160 V CB 1.841 33.706 31.823 0.069 0.000 1.080 160 V HN 0.860 nan 8.190 nan 0.000 0.444 161 C N 2.944 122.278 119.300 0.056 0.000 2.396 161 C HA 0.777 5.238 4.460 0.002 0.000 0.321 161 C C -0.693 174.283 174.990 -0.023 0.000 1.233 161 C CA -0.437 58.609 59.018 0.046 0.000 1.440 161 C CB 0.008 27.721 27.740 -0.044 0.000 2.110 161 C HN 0.889 nan 8.230 nan 0.000 0.473 162 L N 5.693 126.920 121.223 0.006 0.000 2.260 162 L HA 0.412 4.753 4.340 0.002 0.000 0.289 162 L C 0.709 177.532 176.870 -0.079 0.000 1.057 162 L CA 0.838 55.658 54.840 -0.033 0.000 0.811 162 L CB 1.296 43.355 42.059 -0.000 0.000 1.184 162 L HN 0.713 nan 8.230 nan 0.000 0.429 163 T N 4.931 119.418 114.554 -0.111 0.000 2.821 163 T HA 0.574 4.925 4.350 0.002 0.000 0.307 163 T C -0.199 174.509 174.700 0.014 0.000 1.034 163 T CA -0.453 61.597 62.100 -0.082 0.000 0.953 163 T CB 0.450 69.231 68.868 -0.146 0.000 0.968 163 T HN 0.060 nan 8.240 nan 0.000 0.462 164 L N 4.723 125.907 121.223 -0.065 0.000 2.307 164 L HA 0.639 4.980 4.340 0.002 0.000 0.282 164 L C -0.369 176.491 176.870 -0.016 0.000 1.051 164 L CA -0.695 54.071 54.840 -0.124 0.000 0.804 164 L CB 0.380 42.269 42.059 -0.283 0.000 1.197 164 L HN 0.667 nan 8.230 nan 0.000 0.431 165 Y N -0.100 120.135 120.300 -0.108 0.000 2.597 165 Y HA 0.884 5.435 4.550 0.001 0.000 0.340 165 Y C 0.131 175.948 175.900 -0.137 0.000 1.097 165 Y CA -1.495 56.530 58.100 -0.125 0.000 1.037 165 Y CB 0.899 39.309 38.460 -0.084 0.000 1.305 165 Y HN 0.611 nan 8.280 nan 0.000 0.463 166 G N 0.374 109.157 108.800 -0.029 0.000 2.547 166 G HA2 0.218 4.179 3.960 0.002 0.000 0.291 166 G HA3 0.218 4.179 3.960 0.002 0.000 0.291 166 G C 0.277 175.113 174.900 -0.107 0.000 1.211 166 G CA -0.163 44.867 45.100 -0.116 0.000 0.950 166 G HN 0.923 nan 8.290 nan 0.000 0.504 167 D N -0.364 119.879 120.400 -0.263 0.000 2.117 167 D HA -0.129 4.511 4.640 0.002 0.000 0.197 167 D C 2.161 178.387 176.300 -0.124 0.000 0.987 167 D CA 1.354 55.075 54.000 -0.464 0.000 0.829 167 D CB -0.623 39.822 40.800 -0.592 0.000 0.961 167 D HN 0.480 nan 8.370 nan 0.000 0.460 168 G N 1.139 109.922 108.800 -0.029 0.000 2.422 168 G HA2 -0.140 3.821 3.960 0.002 0.000 0.218 168 G HA3 -0.140 3.821 3.960 0.002 0.000 0.218 168 G C 1.818 176.756 174.900 0.062 0.000 1.146 168 G CA 1.254 46.375 45.100 0.034 0.000 0.769 168 G HN 0.500 nan 8.290 nan 0.000 0.547 169 A N 0.758 123.622 122.820 0.073 0.000 2.168 169 A HA 0.470 4.791 4.320 0.002 0.000 0.215 169 A C 2.547 180.172 177.584 0.067 0.000 1.152 169 A CA 1.531 53.612 52.037 0.074 0.000 0.716 169 A CB -0.365 18.688 19.000 0.087 0.000 0.794 169 A HN 0.688 nan 8.150 nan 0.000 0.465 170 A N 0.116 123.035 122.820 0.166 0.000 2.172 170 A HA -0.073 4.248 4.320 0.002 0.000 0.216 170 A C 1.364 179.070 177.584 0.203 0.000 1.154 170 A CA 1.085 53.248 52.037 0.209 0.000 0.701 170 A CB -0.322 18.970 19.000 0.487 0.000 0.789 170 A HN 0.509 nan 8.150 nan 0.000 0.465 171 N N 0.349 119.158 118.700 0.181 0.000 2.235 171 N HA 0.034 4.775 4.740 0.002 0.000 0.209 171 N C -0.326 175.270 175.510 0.143 0.000 1.122 171 N CA 0.076 53.247 53.050 0.202 0.000 0.845 171 N CB 0.282 38.848 38.487 0.133 0.000 1.004 171 N HN 0.439 nan 8.380 nan 0.000 0.499 172 Q N 0.208 120.052 119.800 0.072 0.000 2.286 172 Q HA 0.138 4.479 4.340 0.002 0.000 0.267 172 Q C 1.316 177.364 176.000 0.080 0.000 1.028 172 Q CA -0.086 55.729 55.803 0.019 0.000 0.901 172 Q CB 1.193 29.889 28.738 -0.071 0.000 1.183 172 Q HN 0.282 nan 8.270 nan 0.000 0.392 173 G N 3.365 112.210 108.800 0.074 0.000 2.469 173 G HA2 -0.351 3.610 3.960 0.002 0.000 0.219 173 G HA3 -0.351 3.610 3.960 0.002 0.000 0.219 173 G C 1.155 176.085 174.900 0.051 0.000 1.150 173 G CA 1.190 46.349 45.100 0.098 0.000 0.763 173 G HN 0.763 nan 8.290 nan 0.000 0.561 174 Q N -0.022 119.752 119.800 -0.043 0.000 2.226 174 Q HA 0.024 4.365 4.340 0.002 0.000 0.204 174 Q C 2.403 178.252 176.000 -0.251 0.000 0.975 174 Q CA 0.972 56.713 55.803 -0.103 0.000 0.866 174 Q CB -0.434 28.254 28.738 -0.084 0.000 0.915 174 Q HN 0.519 nan 8.270 nan 0.000 0.440 175 I N 0.186 120.515 120.570 -0.401 0.000 2.264 175 I HA -0.241 3.930 4.170 0.002 0.000 0.248 175 I C 1.664 177.006 176.117 -1.291 0.000 1.111 175 I CA 1.366 62.128 61.300 -0.896 0.000 1.382 175 I CB -0.304 37.037 38.000 -1.097 0.000 1.060 175 I HN 0.150 nan 8.210 nan 0.000 0.418 176 F N 1.029 120.597 119.950 -0.637 0.000 2.259 176 F HA -0.093 4.435 4.527 0.002 0.000 0.298 176 F C 2.472 178.116 175.800 -0.259 0.000 1.088 176 F CA 0.923 58.653 58.000 -0.450 0.000 1.358 176 F CB -0.465 38.427 39.000 -0.181 0.000 1.040 176 F HN 0.036 nan 8.300 nan 0.000 0.505 177 E N 0.454 120.606 120.200 -0.081 0.000 2.051 177 E HA -0.198 4.152 4.350 0.002 0.000 0.192 177 E C 2.467 179.002 176.600 -0.110 0.000 0.991 177 E CA 1.090 57.455 56.400 -0.058 0.000 0.799 177 E CB -0.396 29.277 29.700 -0.045 0.000 0.748 177 E HN 0.363 nan 8.360 nan 0.000 0.449 178 A N 0.920 123.624 122.820 -0.192 0.000 1.940 178 A HA -0.205 4.116 4.320 0.002 0.000 0.219 178 A C 1.865 179.424 177.584 -0.040 0.000 1.176 178 A CA 1.297 53.275 52.037 -0.098 0.000 0.631 178 A CB -0.753 18.228 19.000 -0.032 0.000 0.814 178 A HN 0.228 nan 8.150 nan 0.000 0.446 179 Y N 0.217 120.357 120.300 -0.267 0.000 2.128 179 Y HA -0.240 4.311 4.550 0.001 0.000 0.284 179 Y C 2.438 178.387 175.900 0.082 0.000 1.154 179 Y CA 1.239 59.169 58.100 -0.284 0.000 1.149 179 Y CB -1.225 36.999 38.460 -0.392 0.000 0.976 179 Y HN 0.548 nan 8.280 nan 0.000 0.505 180 N N -0.101 118.777 118.700 0.296 0.000 2.084 180 N HA -0.190 4.551 4.740 0.002 0.000 0.190 180 N C 1.747 177.186 175.510 -0.119 0.000 1.030 180 N CA 1.747 54.903 53.050 0.177 0.000 0.849 180 N CB -0.359 38.196 38.487 0.113 0.000 1.012 180 N HN 0.290 nan 8.380 nan 0.000 0.423 181 M N -0.429 119.025 119.600 -0.244 0.000 2.117 181 M HA -0.047 4.434 4.480 0.002 0.000 0.262 181 M C 2.158 178.113 176.300 -0.575 0.000 1.065 181 M CA 1.615 56.493 55.300 -0.704 0.000 1.114 181 M CB -0.253 31.860 32.600 -0.810 0.000 1.361 181 M HN 0.333 nan 8.290 nan 0.000 0.408 182 A N 0.141 122.908 122.820 -0.088 0.000 1.933 182 A HA -0.042 4.279 4.320 0.002 0.000 0.218 182 A C 2.304 179.967 177.584 0.131 0.000 1.175 182 A CA 1.839 53.953 52.037 0.128 0.000 0.628 182 A CB -0.848 18.396 19.000 0.407 0.000 0.814 182 A HN 0.505 nan 8.150 nan 0.000 0.444 183 A N -0.838 122.061 122.820 0.132 0.000 1.897 183 A HA 0.062 4.383 4.320 0.002 0.000 0.215 183 A C 2.019 179.597 177.584 -0.011 0.000 1.181 183 A CA 1.527 53.639 52.037 0.125 0.000 0.620 183 A CB -0.493 18.635 19.000 0.215 0.000 0.821 183 A HN 0.412 nan 8.150 nan 0.000 0.443 184 L N -1.411 119.708 121.223 -0.173 0.000 2.046 184 L HA -0.096 4.245 4.340 0.002 0.000 0.208 184 L C 1.649 178.544 176.870 0.043 0.000 1.077 184 L CA 1.388 56.115 54.840 -0.188 0.000 0.747 184 L CB -0.766 41.031 42.059 -0.437 0.000 0.896 184 L HN 0.665 nan 8.230 nan 0.000 0.432 185 W N 0.037 121.370 121.300 0.055 0.000 3.316 185 W HA 0.208 4.869 4.660 0.001 0.000 0.327 185 W C 0.512 177.059 176.519 0.047 0.000 1.232 185 W CA -0.624 56.748 57.345 0.045 0.000 1.805 185 W CB -0.898 28.592 29.460 0.049 0.000 1.090 185 W HN 0.152 nan 8.180 nan 0.000 0.654 186 K N 0.708 121.240 120.400 0.219 0.000 3.278 186 K HA -0.223 4.098 4.320 0.002 0.000 0.270 186 K C 0.058 176.757 176.600 0.165 0.000 0.955 186 K CA 0.342 56.725 56.287 0.159 0.000 0.723 186 K CB -2.160 30.404 32.500 0.107 0.000 1.382 186 K HN 0.195 nan 8.250 nan 0.000 0.461 187 L N 1.842 123.185 121.223 0.200 0.000 2.453 187 L HA 0.087 4.428 4.340 0.002 0.000 0.272 187 L C -1.105 175.828 176.870 0.104 0.000 1.182 187 L CA -1.576 53.362 54.840 0.163 0.000 0.858 187 L CB 0.117 42.285 42.059 0.183 0.000 1.120 187 L HN 0.024 nan 8.230 nan 0.000 0.474 188 P HA 0.043 nan 4.420 nan 0.000 0.225 188 P C -0.576 176.723 177.300 -0.002 0.000 1.813 188 P CA -0.174 62.953 63.100 0.044 0.000 1.013 188 P CB -0.019 31.703 31.700 0.036 0.000 1.961 189 C N 4.221 123.495 119.300 -0.042 0.000 2.319 189 C HA 0.519 4.980 4.460 0.002 0.000 0.323 189 C C 0.105 174.960 174.990 -0.225 0.000 1.277 189 C CA -0.900 57.983 59.018 -0.226 0.000 1.517 189 C CB -0.686 26.782 27.740 -0.452 0.000 2.206 189 C HN 0.307 nan 8.230 nan 0.000 0.486 190 I N 7.166 127.636 120.570 -0.166 0.000 2.281 190 I HA 0.277 4.448 4.170 0.002 0.000 0.293 190 I C -0.296 175.766 176.117 -0.092 0.000 1.085 190 I CA 0.268 61.532 61.300 -0.059 0.000 1.257 190 I CB -0.003 38.005 38.000 0.014 0.000 1.430 190 I HN 0.489 nan 8.210 nan 0.000 0.489 191 F N 7.180 127.205 119.950 0.125 0.000 2.472 191 F HA 0.377 4.905 4.527 0.002 0.000 0.364 191 F C 0.463 176.324 175.800 0.101 0.000 1.090 191 F CA -0.088 58.037 58.000 0.208 0.000 1.188 191 F CB 0.297 39.507 39.000 0.350 0.000 1.105 191 F HN 0.231 nan 8.300 nan 0.000 0.536 192 I N 3.968 124.607 120.570 0.114 0.000 2.410 192 I HA 0.195 4.366 4.170 0.002 0.000 0.286 192 I C -0.822 174.957 176.117 -0.564 0.000 1.009 192 I CA -0.596 60.627 61.300 -0.128 0.000 1.111 192 I CB 1.594 39.538 38.000 -0.093 0.000 1.262 192 I HN 0.530 nan 8.210 nan 0.000 0.443 193 C N 6.854 125.800 119.300 -0.591 0.000 2.256 193 C HA 0.248 4.709 4.460 0.002 0.000 0.333 193 C C 0.631 175.372 174.990 -0.415 0.000 1.183 193 C CA -0.387 58.144 59.018 -0.812 0.000 1.692 193 C CB -0.682 26.749 27.740 -0.515 0.000 2.274 193 C HN 0.707 nan 8.230 nan 0.000 0.509 194 E N 4.216 124.191 120.200 -0.375 0.000 2.029 194 E HA 0.026 4.377 4.350 0.002 0.000 0.276 194 E C -0.189 176.272 176.600 -0.232 0.000 1.163 194 E CA 0.156 56.423 56.400 -0.221 0.000 0.909 194 E CB 0.259 29.863 29.700 -0.160 0.000 1.046 194 E HN 0.612 nan 8.360 nan 0.000 0.406 195 N N 3.459 122.041 118.700 -0.198 0.000 2.589 195 N HA 0.014 4.755 4.740 0.002 0.000 0.232 195 N C -0.407 175.039 175.510 -0.106 0.000 1.015 195 N CA -0.552 52.370 53.050 -0.213 0.000 0.931 195 N CB 0.223 38.600 38.487 -0.183 0.000 1.150 195 N HN 0.266 nan 8.380 nan 0.000 0.512 196 N N 2.728 121.368 118.700 -0.101 0.000 2.279 196 N HA 0.162 4.903 4.740 0.002 0.000 0.226 196 N C -0.043 175.435 175.510 -0.053 0.000 1.126 196 N CA -0.312 52.701 53.050 -0.062 0.000 0.846 196 N CB 0.078 38.512 38.487 -0.087 0.000 1.050 196 N HN 0.556 nan 8.380 nan 0.000 0.502 197 R N -2.533 117.898 120.500 -0.116 0.000 3.785 197 R HA -0.213 4.128 4.340 0.002 0.000 0.476 197 R C -1.057 174.833 176.300 -0.683 0.000 0.905 197 R CA 1.445 57.350 56.100 -0.324 0.000 1.412 197 R CB -1.868 28.238 30.300 -0.322 0.000 2.077 197 R HN 0.412 nan 8.270 nan 0.000 0.504 198 Y N -1.121 119.182 120.300 0.004 0.000 2.562 198 Y HA 0.582 5.132 4.550 0.001 0.000 0.345 198 Y C 0.571 176.453 175.900 -0.030 0.000 1.045 198 Y CA -0.702 57.397 58.100 -0.002 0.000 1.028 198 Y CB 2.277 40.761 38.460 0.039 0.000 1.297 198 Y HN 0.046 nan 8.280 nan 0.000 0.463 199 G N 2.481 111.337 108.800 0.093 0.000 3.114 199 G HA2 0.510 4.471 3.960 0.002 0.000 0.320 199 G HA3 0.510 4.471 3.960 0.002 0.000 0.320 199 G C -0.175 174.664 174.900 -0.103 0.000 1.453 199 G CA -0.185 44.925 45.100 0.018 0.000 1.084 199 G HN 0.833 nan 8.290 nan 0.000 0.516 200 M N 1.411 120.908 119.600 -0.172 0.000 7.319 200 M HA -0.229 4.252 4.480 0.002 0.000 0.289 200 M C 1.505 177.520 176.300 -0.474 0.000 0.480 200 M CA 2.527 57.562 55.300 -0.442 0.000 1.311 200 M CB -0.888 31.346 32.600 -0.609 0.000 0.421 200 M HN 0.722 nan 8.290 nan 0.000 0.500 201 G N 0.469 108.913 108.800 -0.594 0.000 3.434 201 G HA2 0.405 4.366 3.960 0.002 0.000 0.258 201 G HA3 0.405 4.366 3.960 0.002 0.000 0.258 201 G C -0.413 174.110 174.900 -0.629 0.000 1.128 201 G CA 0.650 45.046 45.100 -1.173 0.000 0.792 201 G HN 0.546 nan 8.290 nan 0.000 0.539 202 T N 1.677 116.079 114.554 -0.254 0.000 2.788 202 T HA 0.598 4.949 4.350 0.002 0.000 0.296 202 T C 0.507 175.266 174.700 0.098 0.000 1.009 202 T CA -0.305 61.771 62.100 -0.041 0.000 0.949 202 T CB 1.539 70.382 68.868 -0.041 0.000 0.946 202 T HN 0.350 nan 8.240 nan 0.000 0.453 203 A N 3.243 126.174 122.820 0.184 0.000 2.540 203 A HA 0.273 4.594 4.320 0.002 0.000 0.239 203 A C 1.975 179.567 177.584 0.012 0.000 1.061 203 A CA -0.176 51.914 52.037 0.089 0.000 0.758 203 A CB -0.088 18.997 19.000 0.142 0.000 0.991 203 A HN 1.095 nan 8.150 nan 0.000 0.502 204 V N 0.930 120.816 119.914 -0.047 0.000 2.313 204 V HA -0.319 3.802 4.120 0.002 0.000 0.253 204 V C 1.753 177.883 176.094 0.059 0.000 1.070 204 V CA 2.780 65.118 62.300 0.064 0.000 1.057 204 V CB -1.318 30.590 31.823 0.141 0.000 0.653 204 V HN 0.858 nan 8.190 nan 0.000 0.450 205 E N 0.470 120.686 120.200 0.025 0.000 2.160 205 E HA -0.121 4.230 4.350 0.002 0.000 0.195 205 E C 2.373 178.986 176.600 0.022 0.000 0.991 205 E CA 1.497 57.908 56.400 0.018 0.000 0.810 205 E CB -0.364 29.347 29.700 0.019 0.000 0.742 205 E HN 0.650 nan 8.360 nan 0.000 0.466 206 R N -0.881 119.639 120.500 0.034 0.000 2.280 206 R HA 0.275 4.616 4.340 0.002 0.000 0.195 206 R C 1.307 177.623 176.300 0.028 0.000 0.935 206 R CA 0.796 56.915 56.100 0.032 0.000 1.033 206 R CB 0.512 30.837 30.300 0.042 0.000 0.964 206 R HN 0.109 nan 8.270 nan 0.000 0.489 207 A N 0.159 123.002 122.820 0.039 0.000 2.358 207 A HA 0.460 4.781 4.320 0.002 0.000 0.223 207 A C 0.409 178.025 177.584 0.052 0.000 1.218 207 A CA 0.017 52.079 52.037 0.042 0.000 0.942 207 A CB 0.769 19.798 19.000 0.049 0.000 1.005 207 A HN 0.143 nan 8.150 nan 0.000 0.514 208 A N -0.378 122.471 122.820 0.049 0.000 2.319 208 A HA 0.688 5.009 4.320 0.002 0.000 0.310 208 A C 0.986 178.549 177.584 -0.034 0.000 1.152 208 A CA 0.171 52.220 52.037 0.020 0.000 0.783 208 A CB 0.932 19.948 19.000 0.027 0.000 1.184 208 A HN 0.934 nan 8.150 nan 0.000 0.474 209 A N 1.816 124.608 122.820 -0.046 0.000 1.902 209 A HA 0.154 4.475 4.320 0.002 0.000 0.217 209 A C 1.466 178.999 177.584 -0.085 0.000 1.181 209 A CA 1.918 53.921 52.037 -0.057 0.000 0.623 209 A CB -0.271 18.694 19.000 -0.058 0.000 0.818 209 A HN 1.486 nan 8.150 nan 0.000 0.443 210 S N -0.521 115.103 115.700 -0.126 0.000 2.456 210 S HA 0.382 4.853 4.470 0.002 0.000 0.316 210 S C 0.614 175.028 174.600 -0.310 0.000 1.089 210 S CA 0.164 58.257 58.200 -0.179 0.000 1.101 210 S CB 1.048 64.138 63.200 -0.183 0.000 0.995 210 S HN 0.543 nan 8.310 nan 0.000 0.468 211 T N 0.499 114.878 114.554 -0.293 0.000 3.163 211 T HA 0.230 4.581 4.350 0.002 0.000 0.252 211 T C -0.281 174.133 174.700 -0.476 0.000 1.056 211 T CA -0.333 61.489 62.100 -0.462 0.000 0.947 211 T CB -0.351 68.426 68.868 -0.152 0.000 1.016 211 T HN 0.485 nan 8.240 nan 0.000 0.554 212 D N 2.033 122.222 120.400 -0.352 0.000 2.608 212 D HA 0.183 4.824 4.640 0.002 0.000 0.224 212 D C 0.368 176.518 176.300 -0.250 0.000 1.123 212 D CA -0.315 53.573 54.000 -0.187 0.000 1.030 212 D CB -0.181 40.455 40.800 -0.273 0.000 1.093 212 D HN 0.402 nan 8.370 nan 0.000 0.497 213 Y N 0.201 120.547 120.300 0.076 0.000 2.193 213 Y HA -0.321 4.230 4.550 0.001 0.000 0.285 213 Y C 2.167 178.086 175.900 0.033 0.000 1.166 213 Y CA 1.078 59.217 58.100 0.065 0.000 1.181 213 Y CB -0.889 37.623 38.460 0.087 0.000 0.976 213 Y HN 0.455 nan 8.280 nan 0.000 0.520 214 Y N -0.345 119.971 120.300 0.027 0.000 2.639 214 Y HA 0.031 4.582 4.550 0.001 0.000 0.297 214 Y C 1.250 177.034 175.900 -0.192 0.000 1.151 214 Y CA 0.257 58.330 58.100 -0.046 0.000 1.335 214 Y CB -0.748 37.698 38.460 -0.025 0.000 0.994 214 Y HN -0.016 nan 8.280 nan 0.000 0.548 215 K N -0.194 119.762 120.400 -0.740 0.000 2.374 215 K HA 0.181 4.502 4.320 0.002 0.000 0.202 215 K C 1.527 177.739 176.600 -0.647 0.000 1.040 215 K CA -0.233 55.423 56.287 -1.052 0.000 1.085 215 K CB 0.335 32.109 32.500 -1.210 0.000 0.873 215 K HN 0.077 nan 8.250 nan 0.000 0.539 216 R N 0.287 120.563 120.500 -0.372 0.000 2.189 216 R HA -0.023 4.317 4.340 0.002 0.000 0.223 216 R C 1.878 178.010 176.300 -0.281 0.000 1.092 216 R CA 0.985 56.988 56.100 -0.162 0.000 0.989 216 R CB -0.506 29.838 30.300 0.074 0.000 0.876 216 R HN 0.227 nan 8.270 nan 0.000 0.457 217 G N 0.573 108.973 108.800 -0.666 0.000 2.848 217 G HA2 -0.186 3.774 3.960 0.002 0.000 0.208 217 G HA3 -0.186 3.774 3.960 0.002 0.000 0.208 217 G C 0.415 174.762 174.900 -0.923 0.000 1.152 217 G CA 0.637 45.024 45.100 -1.188 0.000 0.789 217 G HN 0.277 nan 8.290 nan 0.000 0.531 218 D N 0.341 120.430 120.400 -0.517 0.000 4.473 218 D HA -0.314 4.327 4.640 0.002 0.000 0.201 218 D C 1.481 177.689 176.300 -0.153 0.000 0.853 218 D CA 2.432 56.252 54.000 -0.300 0.000 1.930 218 D CB -1.687 38.890 40.800 -0.372 0.000 1.102 218 D HN 0.543 nan 8.370 nan 0.000 0.417 219 F N 0.679 120.636 119.950 0.013 0.000 2.664 219 F HA 0.430 4.958 4.527 0.001 0.000 0.296 219 F C 1.375 177.172 175.800 -0.004 0.000 1.125 219 F CA -0.364 57.639 58.000 0.004 0.000 1.444 219 F CB -0.455 38.546 39.000 0.001 0.000 1.114 219 F HN 0.043 nan 8.300 nan 0.000 0.576 220 I N 4.474 124.942 120.570 -0.170 0.000 2.496 220 I HA 0.164 4.335 4.170 0.002 0.000 0.285 220 I C -1.908 174.203 176.117 -0.009 0.000 1.080 220 I CA -2.026 59.245 61.300 -0.049 0.000 1.404 220 I CB 0.721 38.576 38.000 -0.242 0.000 1.403 220 I HN -0.159 nan 8.210 nan 0.000 0.539 221 P HA 0.266 nan 4.420 nan 0.000 0.274 221 P C -0.368 176.966 177.300 0.057 0.000 1.237 221 P CA -0.136 62.989 63.100 0.042 0.000 0.793 221 P CB 1.230 32.923 31.700 -0.011 0.000 0.977 222 G N 0.413 109.298 108.800 0.143 0.000 2.692 222 G HA2 0.672 4.633 3.960 0.002 0.000 0.291 222 G HA3 0.672 4.633 3.960 0.002 0.000 0.291 222 G C -1.530 173.519 174.900 0.249 0.000 1.423 222 G CA -0.934 44.272 45.100 0.177 0.000 0.843 222 G HN 0.648 nan 8.290 nan 0.000 0.486 223 L N -1.675 119.658 121.223 0.183 0.000 2.455 223 L HA 0.854 5.195 4.340 0.002 0.000 0.264 223 L C -0.628 176.169 176.870 -0.121 0.000 0.968 223 L CA -1.181 53.677 54.840 0.031 0.000 0.827 223 L CB 2.491 44.519 42.059 -0.050 0.000 1.317 223 L HN 0.578 nan 8.230 nan 0.000 0.407 224 R N 2.360 122.575 120.500 -0.476 0.000 2.312 224 R HA 0.813 5.154 4.340 0.002 0.000 0.311 224 R C -1.507 174.626 176.300 -0.278 0.000 1.004 224 R CA -0.442 55.373 56.100 -0.475 0.000 0.902 224 R CB 1.757 31.513 30.300 -0.907 0.000 1.073 224 R HN 0.685 nan 8.270 nan 0.000 0.457 225 V N 3.134 122.947 119.914 -0.169 0.000 2.789 225 V HA 0.145 4.266 4.120 0.002 0.000 0.311 225 V C -0.667 175.374 176.094 -0.089 0.000 1.073 225 V CA -1.029 61.199 62.300 -0.120 0.000 0.921 225 V CB 1.873 33.644 31.823 -0.086 0.000 1.009 225 V HN 0.763 nan 8.190 nan 0.000 0.426 226 D N 3.085 123.438 120.400 -0.078 0.000 2.346 226 D HA 0.179 4.820 4.640 0.002 0.000 0.267 226 D C 1.112 177.382 176.300 -0.050 0.000 1.320 226 D CA 0.500 54.466 54.000 -0.057 0.000 0.951 226 D CB 1.326 42.096 40.800 -0.050 0.000 1.079 226 D HN 0.752 nan 8.370 nan 0.000 0.509 227 G N 3.442 112.216 108.800 -0.042 0.000 3.181 227 G HA2 -0.045 3.916 3.960 0.002 0.000 0.219 227 G HA3 -0.045 3.916 3.960 0.002 0.000 0.219 227 G C 1.109 175.983 174.900 -0.042 0.000 1.182 227 G CA -0.079 44.995 45.100 -0.044 0.000 0.791 227 G HN 0.424 nan 8.290 nan 0.000 0.537 228 M N 0.148 119.727 119.600 -0.035 0.000 2.514 228 M HA 0.186 4.667 4.480 0.002 0.000 0.258 228 M C 0.060 176.336 176.300 -0.039 0.000 1.159 228 M CA 0.164 55.446 55.300 -0.031 0.000 1.116 228 M CB 0.100 32.693 32.600 -0.011 0.000 1.333 228 M HN 0.055 nan 8.290 nan 0.000 0.487 229 D N 1.968 122.341 120.400 -0.046 0.000 2.359 229 D HA 0.138 4.779 4.640 0.002 0.000 0.230 229 D C 0.916 177.171 176.300 -0.076 0.000 1.118 229 D CA -0.068 53.898 54.000 -0.056 0.000 0.844 229 D CB 1.181 41.952 40.800 -0.049 0.000 1.059 229 D HN 0.133 nan 8.370 nan 0.000 0.493 230 I N 4.154 124.669 120.570 -0.092 0.000 2.394 230 I HA -0.214 3.957 4.170 0.002 0.000 0.251 230 I C 1.583 177.613 176.117 -0.144 0.000 1.136 230 I CA 0.694 61.914 61.300 -0.133 0.000 1.425 230 I CB 0.323 38.231 38.000 -0.153 0.000 1.079 230 I HN 0.503 nan 8.210 nan 0.000 0.425 231 L N -0.211 120.947 121.223 -0.109 0.000 2.109 231 L HA -0.225 4.116 4.340 0.002 0.000 0.207 231 L C 2.777 179.616 176.870 -0.051 0.000 1.086 231 L CA 0.951 55.746 54.840 -0.075 0.000 0.760 231 L CB -0.723 41.295 42.059 -0.068 0.000 0.910 231 L HN 0.351 nan 8.230 nan 0.000 0.437 232 C N -0.743 118.524 119.300 -0.054 0.000 2.432 232 C HA -0.123 4.338 4.460 0.002 0.000 0.277 232 C C 2.835 177.794 174.990 -0.051 0.000 1.249 232 C CA 0.463 59.452 59.018 -0.048 0.000 1.725 232 C CB -0.504 27.204 27.740 -0.053 0.000 2.028 232 C HN 0.334 nan 8.230 nan 0.000 0.477 233 V N 0.977 120.853 119.914 -0.064 0.000 2.343 233 V HA -0.222 3.899 4.120 0.002 0.000 0.247 233 V C 2.636 178.700 176.094 -0.051 0.000 1.051 233 V CA 2.130 64.395 62.300 -0.058 0.000 1.036 233 V CB -0.803 30.976 31.823 -0.073 0.000 0.654 233 V HN 0.517 nan 8.190 nan 0.000 0.451 234 R N 0.041 120.492 120.500 -0.082 0.000 2.083 234 R HA -0.235 4.106 4.340 0.002 0.000 0.237 234 R C 2.345 178.646 176.300 0.002 0.000 1.137 234 R CA 2.112 58.170 56.100 -0.070 0.000 0.951 234 R CB -0.189 30.042 30.300 -0.114 0.000 0.851 234 R HN 0.461 nan 8.270 nan 0.000 0.434 235 E N 0.055 120.261 120.200 0.011 0.000 2.072 235 E HA -0.081 4.270 4.350 0.002 0.000 0.191 235 E C 1.696 178.340 176.600 0.074 0.000 0.985 235 E CA 1.581 58.009 56.400 0.046 0.000 0.801 235 E CB -0.161 29.556 29.700 0.028 0.000 0.750 235 E HN 0.468 nan 8.360 nan 0.000 0.452 236 A N -0.441 122.398 122.820 0.031 0.000 1.898 236 A HA -0.148 4.173 4.320 0.002 0.000 0.216 236 A C 2.373 180.043 177.584 0.144 0.000 1.181 236 A CA 1.967 54.031 52.037 0.045 0.000 0.620 236 A CB -0.966 18.022 19.000 -0.021 0.000 0.819 236 A HN 0.314 nan 8.150 nan 0.000 0.442 237 T N -0.415 114.193 114.554 0.090 0.000 2.622 237 T HA -0.199 4.152 4.350 0.002 0.000 0.266 237 T C 2.099 176.874 174.700 0.125 0.000 1.047 237 T CA 1.853 64.010 62.100 0.095 0.000 1.159 237 T CB -0.259 68.640 68.868 0.052 0.000 0.863 237 T HN 0.467 nan 8.240 nan 0.000 0.422 238 R N 0.170 120.742 120.500 0.119 0.000 2.103 238 R HA -0.094 4.247 4.340 0.002 0.000 0.242 238 R C 2.056 178.453 176.300 0.162 0.000 1.142 238 R CA 1.555 57.728 56.100 0.121 0.000 0.960 238 R CB -0.731 29.638 30.300 0.115 0.000 0.858 238 R HN 0.479 nan 8.270 nan 0.000 0.439 239 F N 0.131 120.109 119.950 0.047 0.000 2.113 239 F HA -0.083 4.445 4.527 0.002 0.000 0.297 239 F C 2.009 177.864 175.800 0.091 0.000 1.103 239 F CA 1.496 59.534 58.000 0.063 0.000 1.248 239 F CB -0.534 38.489 39.000 0.039 0.000 0.999 239 F HN 0.077 nan 8.300 nan 0.000 0.475 240 A N 0.657 123.606 122.820 0.215 0.000 1.877 240 A HA -0.049 4.272 4.320 0.002 0.000 0.216 240 A C 2.429 180.055 177.584 0.070 0.000 1.186 240 A CA 1.780 53.880 52.037 0.105 0.000 0.620 240 A CB -1.630 17.465 19.000 0.158 0.000 0.822 240 A HN 0.538 nan 8.150 nan 0.000 0.443 241 A N -0.033 122.830 122.820 0.071 0.000 1.892 241 A HA 0.066 4.387 4.320 0.002 0.000 0.218 241 A C 2.527 180.129 177.584 0.030 0.000 1.188 241 A CA 2.479 54.550 52.037 0.057 0.000 0.631 241 A CB -1.108 17.925 19.000 0.056 0.000 0.822 241 A HN 1.118 nan 8.150 nan 0.000 0.447 242 A N -1.774 121.043 122.820 -0.004 0.000 1.898 242 A HA -0.069 4.252 4.320 0.002 0.000 0.216 242 A C 2.127 179.669 177.584 -0.069 0.000 1.181 242 A CA 1.631 53.645 52.037 -0.038 0.000 0.620 242 A CB -0.831 18.139 19.000 -0.049 0.000 0.819 242 A HN 0.739 nan 8.150 nan 0.000 0.442 243 Y N 0.360 120.497 120.300 -0.272 0.000 2.081 243 Y HA -0.346 4.205 4.550 0.002 0.000 0.280 243 Y C 2.634 178.468 175.900 -0.110 0.000 1.163 243 Y CA 1.926 59.871 58.100 -0.257 0.000 1.135 243 Y CB -0.831 37.395 38.460 -0.390 0.000 0.970 243 Y HN 0.381 nan 8.280 nan 0.000 0.498 244 C N 0.474 119.847 119.300 0.121 0.000 2.429 244 C HA -0.159 4.301 4.460 0.002 0.000 0.277 244 C C 2.687 177.663 174.990 -0.024 0.000 1.262 244 C CA 1.312 60.361 59.018 0.053 0.000 1.733 244 C CB -1.305 26.494 27.740 0.097 0.000 2.010 244 C HN 0.511 nan 8.230 nan 0.000 0.483 245 R N 1.112 121.602 120.500 -0.017 0.000 2.241 245 R HA -0.104 4.237 4.340 0.002 0.000 0.224 245 R C 2.161 178.431 176.300 -0.050 0.000 1.101 245 R CA 1.561 57.650 56.100 -0.018 0.000 0.995 245 R CB -0.186 30.112 30.300 -0.004 0.000 0.870 245 R HN 0.718 nan 8.270 nan 0.000 0.463 246 S N -1.706 113.933 115.700 -0.102 0.000 2.548 246 S HA 0.115 4.586 4.470 0.002 0.000 0.215 246 S C 1.220 175.742 174.600 -0.131 0.000 0.976 246 S CA 0.461 58.590 58.200 -0.119 0.000 0.908 246 S CB 0.964 64.071 63.200 -0.155 0.000 0.781 246 S HN 0.430 nan 8.310 nan 0.000 0.519 247 G N 1.435 110.154 108.800 -0.134 0.000 2.163 247 G HA2 -0.215 3.746 3.960 0.002 0.000 0.213 247 G HA3 -0.215 3.746 3.960 0.002 0.000 0.213 247 G C 0.589 175.411 174.900 -0.129 0.000 0.991 247 G CA 0.171 45.214 45.100 -0.095 0.000 0.653 247 G HN 0.501 nan 8.290 nan 0.000 0.518 248 K N 0.669 120.905 120.400 -0.274 0.000 2.525 248 K HA 0.374 4.695 4.320 0.002 0.000 0.192 248 K C 1.715 178.248 176.600 -0.111 0.000 1.029 248 K CA 0.706 56.802 56.287 -0.319 0.000 1.029 248 K CB 0.023 32.044 32.500 -0.799 0.000 0.814 248 K HN 1.439 nan 8.250 nan 0.000 0.503 249 G N 1.804 110.594 108.800 -0.018 0.000 2.568 249 G HA2 -0.214 3.747 3.960 0.002 0.000 0.222 249 G HA3 -0.214 3.747 3.960 0.002 0.000 0.222 249 G C -2.899 172.141 174.900 0.232 0.000 1.321 249 G CA -0.801 44.371 45.100 0.121 0.000 0.893 249 G HN 0.005 nan 8.290 nan 0.000 0.569 250 P HA 0.699 nan 4.420 nan 0.000 0.278 250 P C -0.403 177.109 177.300 0.353 0.000 1.266 250 P CA -0.383 62.909 63.100 0.321 0.000 0.807 250 P CB 1.648 33.620 31.700 0.453 0.000 1.094 251 I N -0.513 120.230 120.570 0.288 0.000 2.841 251 I HA 0.351 4.522 4.170 0.002 0.000 0.298 251 I C -1.610 174.632 176.117 0.207 0.000 1.304 251 I CA -1.307 60.076 61.300 0.138 0.000 1.019 251 I CB 2.030 39.965 38.000 -0.109 0.000 1.282 251 I HN 0.139 nan 8.210 nan 0.000 0.432 252 L N 6.954 128.257 121.223 0.134 0.000 2.307 252 L HA 0.582 4.923 4.340 0.002 0.000 0.282 252 L C -0.690 176.257 176.870 0.129 0.000 1.051 252 L CA -0.458 54.479 54.840 0.160 0.000 0.804 252 L CB 1.500 43.586 42.059 0.045 0.000 1.197 252 L HN 0.637 nan 8.230 nan 0.000 0.431 253 M N 4.888 124.560 119.600 0.119 0.000 2.204 253 M HA 0.317 4.798 4.480 0.002 0.000 0.293 253 M C -1.172 175.142 176.300 0.024 0.000 0.994 253 M CA -0.478 54.863 55.300 0.068 0.000 0.925 253 M CB 1.712 34.348 32.600 0.059 0.000 1.577 253 M HN 0.524 nan 8.290 nan 0.000 0.439 254 E N 4.915 125.131 120.200 0.026 0.000 2.109 254 E HA 0.349 4.700 4.350 0.002 0.000 0.278 254 E C -1.672 174.901 176.600 -0.046 0.000 0.954 254 E CA -0.760 55.641 56.400 0.001 0.000 0.779 254 E CB 1.055 30.819 29.700 0.106 0.000 1.093 254 E HN 0.552 nan 8.360 nan 0.000 0.401 255 L N 4.611 125.793 121.223 -0.069 0.000 2.257 255 L HA 0.239 4.580 4.340 0.002 0.000 0.290 255 L C 0.135 176.972 176.870 -0.055 0.000 1.044 255 L CA -0.063 54.740 54.840 -0.061 0.000 0.810 255 L CB 1.065 43.090 42.059 -0.056 0.000 1.193 255 L HN 0.584 nan 8.230 nan 0.000 0.425 256 Q N 2.229 122.005 119.800 -0.040 0.000 2.344 256 Q HA 0.380 4.721 4.340 0.002 0.000 0.253 256 Q C 0.187 176.187 176.000 -0.000 0.000 1.050 256 Q CA 0.109 55.904 55.803 -0.015 0.000 0.912 256 Q CB 1.259 29.991 28.738 -0.009 0.000 1.258 256 Q HN 0.689 nan 8.270 nan 0.000 0.443 257 T N 1.534 116.096 114.554 0.014 0.000 2.590 257 T HA 0.594 4.944 4.350 0.002 0.000 0.282 257 T C -2.150 172.620 174.700 0.116 0.000 0.989 257 T CA -0.433 61.684 62.100 0.030 0.000 1.091 257 T CB 1.039 69.892 68.868 -0.026 0.000 1.460 257 T HN 0.507 nan 8.240 nan 0.000 0.499 258 Y N 0.783 121.032 120.300 -0.084 0.000 2.521 258 Y HA 0.542 5.093 4.550 0.001 0.000 0.332 258 Y C -1.043 174.766 175.900 -0.151 0.000 1.121 258 Y CA -0.958 57.106 58.100 -0.059 0.000 1.037 258 Y CB 1.255 39.695 38.460 -0.034 0.000 1.330 258 Y HN 0.766 nan 8.280 nan 0.000 0.452 259 R N 3.751 123.967 120.500 -0.474 0.000 2.338 259 R HA 0.371 4.712 4.340 0.002 0.000 0.317 259 R C -0.833 175.380 176.300 -0.144 0.000 0.968 259 R CA -0.575 55.366 56.100 -0.265 0.000 0.849 259 R CB 0.898 31.124 30.300 -0.123 0.000 1.128 259 R HN 0.646 nan 8.270 nan 0.000 0.448 260 Y N 0.972 121.318 120.300 0.076 0.000 2.263 260 Y HA -0.007 4.543 4.550 0.001 0.000 0.292 260 Y C 0.669 176.497 175.900 -0.119 0.000 1.130 260 Y CA 0.514 58.633 58.100 0.032 0.000 1.179 260 Y CB -0.720 37.732 38.460 -0.013 0.000 0.998 260 Y HN 0.646 nan 8.280 nan 0.000 0.532 261 H N -0.865 118.287 119.070 0.135 0.000 2.660 261 H HA 0.370 4.927 4.556 0.001 0.000 0.374 261 H C 1.088 176.432 175.328 0.028 0.000 1.291 261 H CA 0.243 56.325 56.048 0.057 0.000 1.437 261 H CB 0.211 29.986 29.762 0.022 0.000 1.509 261 H HN 0.246 nan 8.280 nan 0.000 0.614 262 G N -0.816 108.076 108.800 0.153 0.000 2.590 262 G HA2 -0.037 3.923 3.960 0.002 0.000 0.276 262 G HA3 -0.037 3.923 3.960 0.002 0.000 0.276 262 G C -0.058 174.942 174.900 0.166 0.000 1.337 262 G CA -0.145 45.040 45.100 0.141 0.000 1.030 262 G HN 0.798 nan 8.290 nan 0.000 0.534 266 S N 1.098 116.722 115.700 -0.127 0.000 2.453 266 S HA -0.042 4.429 4.470 0.002 0.000 0.231 266 S C 0.635 175.249 174.600 0.023 0.000 1.005 266 S CA 0.904 59.093 58.200 -0.017 0.000 0.949 266 S CB -0.235 62.965 63.200 0.001 0.000 0.774 266 S HN 0.506 nan 8.310 nan 0.000 0.510 267 D N 1.657 122.082 120.400 0.043 0.000 2.339 267 D HA 0.231 4.872 4.640 0.002 0.000 0.241 267 D C -1.921 174.425 176.300 0.076 0.000 1.183 267 D CA -2.315 51.742 54.000 0.096 0.000 0.859 267 D CB 1.303 42.207 40.800 0.174 0.000 1.067 267 D HN -0.027 nan 8.370 nan 0.000 0.484 268 P HA 0.150 nan 4.420 nan 0.000 0.233 268 P C 0.770 178.058 177.300 -0.019 0.000 1.167 268 P CA 0.589 63.700 63.100 0.018 0.000 0.770 268 P CB 0.225 31.925 31.700 0.002 0.000 0.837 269 G N -0.581 108.213 108.800 -0.010 0.000 2.176 269 G HA2 -0.245 3.716 3.960 0.002 0.000 0.252 269 G HA3 -0.245 3.716 3.960 0.002 0.000 0.252 269 G C 0.565 175.189 174.900 -0.460 0.000 1.024 269 G CA 0.176 45.177 45.100 -0.165 0.000 0.755 269 G HN 0.461 nan 8.290 nan 0.000 0.507 270 V N -1.211 118.487 119.914 -0.360 0.000 3.451 270 V HA 0.592 4.713 4.120 0.002 0.000 0.288 270 V C 2.284 178.217 176.094 -0.269 0.000 1.502 270 V CA 1.468 63.579 62.300 -0.316 0.000 1.026 270 V CB 0.248 31.979 31.823 -0.154 0.000 0.840 270 V HN 0.990 nan 8.190 nan 0.000 0.437 271 A N 0.512 123.210 122.820 -0.205 0.000 1.969 271 A HA -0.098 4.223 4.320 0.002 0.000 0.218 271 A C 1.651 179.231 177.584 -0.006 0.000 1.169 271 A CA 2.095 54.109 52.037 -0.038 0.000 0.635 271 A CB -0.437 18.616 19.000 0.088 0.000 0.810 271 A HN 0.964 nan 8.150 nan 0.000 0.445 272 Y N -0.996 119.279 120.300 -0.042 0.000 2.557 272 Y HA 0.526 5.077 4.550 0.001 0.000 0.247 272 Y C 0.246 176.135 175.900 -0.019 0.000 1.164 272 Y CA -0.543 57.545 58.100 -0.021 0.000 1.218 272 Y CB -0.076 38.371 38.460 -0.022 0.000 1.210 272 Y HN 0.372 nan 8.280 nan 0.000 0.529 273 R N -0.652 119.627 120.500 -0.368 0.000 2.692 273 R HA 0.482 4.823 4.340 0.002 0.000 0.269 273 R C -1.208 175.008 176.300 -0.139 0.000 1.030 273 R CA -0.355 55.652 56.100 -0.155 0.000 0.882 273 R CB 0.851 31.041 30.300 -0.183 0.000 1.250 273 R HN 0.134 nan 8.270 nan 0.000 0.465 274 T N -0.862 113.673 114.554 -0.031 0.000 2.909 274 T HA 0.280 4.630 4.350 0.002 0.000 0.289 274 T C 1.017 175.696 174.700 -0.036 0.000 1.005 274 T CA -0.769 61.310 62.100 -0.033 0.000 1.084 274 T CB 1.655 70.522 68.868 -0.001 0.000 0.975 274 T HN 0.712 nan 8.240 nan 0.000 0.509 275 R N 0.921 121.393 120.500 -0.048 0.000 2.133 275 R HA -0.135 4.206 4.340 0.002 0.000 0.247 275 R C 2.493 178.776 176.300 -0.028 0.000 1.151 275 R CA 2.078 58.153 56.100 -0.042 0.000 0.971 275 R CB -0.160 30.113 30.300 -0.046 0.000 0.866 275 R HN 0.853 nan 8.270 nan 0.000 0.447 276 E N 0.306 120.493 120.200 -0.023 0.000 2.268 276 E HA -0.231 4.120 4.350 0.002 0.000 0.195 276 E C 1.539 178.126 176.600 -0.021 0.000 0.995 276 E CA 0.961 57.347 56.400 -0.024 0.000 0.836 276 E CB -0.210 29.479 29.700 -0.019 0.000 0.763 276 E HN 0.534 nan 8.360 nan 0.000 0.491 277 E N 1.446 121.646 120.200 -0.000 0.000 2.047 277 E HA -0.148 4.203 4.350 0.002 0.000 0.191 277 E C 2.270 178.844 176.600 -0.044 0.000 0.987 277 E CA 0.920 57.322 56.400 0.003 0.000 0.799 277 E CB -0.109 29.641 29.700 0.084 0.000 0.752 277 E HN 0.283 nan 8.360 nan 0.000 0.449 278 I N 1.014 121.606 120.570 0.036 0.000 2.264 278 I HA -0.284 3.887 4.170 0.002 0.000 0.248 278 I C 2.727 178.820 176.117 -0.041 0.000 1.111 278 I CA 1.253 62.597 61.300 0.073 0.000 1.382 278 I CB -0.305 37.772 38.000 0.129 0.000 1.060 278 I HN 0.216 nan 8.210 nan 0.000 0.418 279 Q N 1.051 120.815 119.800 -0.061 0.000 2.083 279 Q HA -0.201 4.139 4.340 0.002 0.000 0.198 279 Q C 2.077 178.029 176.000 -0.081 0.000 0.969 279 Q CA 1.549 57.302 55.803 -0.084 0.000 0.838 279 Q CB -0.166 28.531 28.738 -0.068 0.000 0.900 279 Q HN 0.286 nan 8.270 nan 0.000 0.436 280 E N -0.486 119.668 120.200 -0.078 0.000 2.085 280 E HA -0.120 4.231 4.350 0.002 0.000 0.194 280 E C 1.975 178.519 176.600 -0.093 0.000 0.994 280 E CA 1.292 57.646 56.400 -0.076 0.000 0.801 280 E CB -0.168 29.490 29.700 -0.070 0.000 0.743 280 E HN 0.291 nan 8.360 nan 0.000 0.453 281 V N 1.013 120.834 119.914 -0.156 0.000 2.307 281 V HA -0.216 3.905 4.120 0.002 0.000 0.245 281 V C 2.665 178.761 176.094 0.004 0.000 1.045 281 V CA 1.961 64.163 62.300 -0.163 0.000 1.024 281 V CB -0.508 31.013 31.823 -0.504 0.000 0.651 281 V HN 0.214 nan 8.190 nan 0.000 0.449 282 R N 0.122 120.634 120.500 0.020 0.000 2.159 282 R HA -0.173 4.168 4.340 0.002 0.000 0.237 282 R C 2.453 178.738 176.300 -0.026 0.000 1.131 282 R CA 1.827 57.914 56.100 -0.023 0.000 0.982 282 R CB -0.249 29.850 30.300 -0.335 0.000 0.868 282 R HN 0.551 nan 8.270 nan 0.000 0.453 283 S N -0.466 115.209 115.700 -0.042 0.000 2.421 283 S HA 0.050 4.521 4.470 0.002 0.000 0.224 283 S C 1.435 176.025 174.600 -0.017 0.000 1.035 283 S CA 0.326 58.505 58.200 -0.036 0.000 0.953 283 S CB 0.256 63.429 63.200 -0.045 0.000 0.810 283 S HN 0.235 nan 8.310 nan 0.000 0.497 284 K N 0.622 121.012 120.400 -0.017 0.000 2.354 284 K HA 0.365 4.686 4.320 0.002 0.000 0.194 284 K C 0.603 177.203 176.600 -0.001 0.000 1.045 284 K CA 0.339 56.619 56.287 -0.011 0.000 1.026 284 K CB 0.586 33.074 32.500 -0.020 0.000 0.866 284 K HN 0.316 nan 8.250 nan 0.000 0.530 285 S N 0.854 116.560 115.700 0.010 0.000 3.009 285 S HA 0.034 4.505 4.470 0.002 0.000 0.254 285 S C -0.409 174.225 174.600 0.057 0.000 1.004 285 S CA -0.609 57.603 58.200 0.020 0.000 1.119 285 S CB 0.666 63.867 63.200 0.003 0.000 1.075 285 S HN 0.254 nan 8.310 nan 0.000 0.618 286 D N 3.610 124.063 120.400 0.089 0.000 2.487 286 D HA 0.074 4.715 4.640 0.002 0.000 0.243 286 D C -1.098 175.242 176.300 0.067 0.000 1.154 286 D CA -1.275 52.805 54.000 0.135 0.000 0.876 286 D CB 1.077 41.959 40.800 0.138 0.000 1.161 286 D HN 0.030 nan 8.370 nan 0.000 0.478 287 P HA -0.152 nan 4.420 nan 0.000 0.217 287 P C 1.392 178.693 177.300 0.001 0.000 1.150 287 P CA 1.106 64.206 63.100 -0.000 0.000 0.832 287 P CB 0.192 31.872 31.700 -0.034 0.000 0.787 288 I N -0.586 119.987 120.570 0.004 0.000 2.333 288 I HA -0.183 3.987 4.170 0.002 0.000 0.246 288 I C 2.621 178.789 176.117 0.085 0.000 1.106 288 I CA 1.329 62.624 61.300 -0.008 0.000 1.411 288 I CB -0.655 37.287 38.000 -0.097 0.000 1.082 288 I HN -0.095 nan 8.210 nan 0.000 0.420 289 M N 0.379 120.023 119.600 0.073 0.000 2.296 289 M HA -0.092 4.389 4.480 0.002 0.000 0.265 289 M C 1.870 178.206 176.300 0.059 0.000 1.064 289 M CA 1.918 57.266 55.300 0.080 0.000 1.109 289 M CB -0.706 31.928 32.600 0.057 0.000 1.396 289 M HN 0.065 nan 8.290 nan 0.000 0.430 290 L N -0.305 120.942 121.223 0.038 0.000 2.093 290 L HA -0.097 4.244 4.340 0.002 0.000 0.208 290 L C 2.497 179.369 176.870 0.003 0.000 1.085 290 L CA 0.563 55.412 54.840 0.014 0.000 0.755 290 L CB -0.753 41.305 42.059 -0.002 0.000 0.904 290 L HN 0.412 nan 8.230 nan 0.000 0.435 291 L N 0.352 121.592 121.223 0.028 0.000 2.072 291 L HA -0.193 4.148 4.340 0.002 0.000 0.205 291 L C 2.566 179.471 176.870 0.058 0.000 1.079 291 L CA 1.750 56.610 54.840 0.033 0.000 0.752 291 L CB -0.565 41.555 42.059 0.101 0.000 0.906 291 L HN 0.134 nan 8.230 nan 0.000 0.436 292 K N -0.663 119.812 120.400 0.124 0.000 2.044 292 K HA -0.232 4.089 4.320 0.002 0.000 0.210 292 K C 1.662 178.271 176.600 0.016 0.000 1.049 292 K CA 2.091 58.418 56.287 0.067 0.000 0.927 292 K CB -0.211 32.360 32.500 0.117 0.000 0.713 292 K HN 0.365 nan 8.250 nan 0.000 0.443 293 D N 0.054 120.472 120.400 0.030 0.000 2.149 293 D HA -0.090 4.551 4.640 0.002 0.000 0.201 293 D C 2.036 178.364 176.300 0.047 0.000 0.972 293 D CA 0.892 54.911 54.000 0.032 0.000 0.835 293 D CB -0.045 40.776 40.800 0.035 0.000 0.966 293 D HN 0.261 nan 8.370 nan 0.000 0.476 294 R N 0.009 120.521 120.500 0.020 0.000 2.081 294 R HA 0.027 4.368 4.340 0.002 0.000 0.235 294 R C 2.354 178.739 176.300 0.142 0.000 1.131 294 R CA 0.996 57.127 56.100 0.053 0.000 0.960 294 R CB -0.075 30.062 30.300 -0.272 0.000 0.856 294 R HN 0.240 nan 8.270 nan 0.000 0.436 295 M N -0.261 119.362 119.600 0.039 0.000 2.419 295 M HA -0.043 4.437 4.480 0.002 0.000 0.264 295 M C 2.025 178.351 176.300 0.043 0.000 1.082 295 M CA 0.967 56.297 55.300 0.049 0.000 1.119 295 M CB 0.083 32.651 32.600 -0.054 0.000 1.398 295 M HN -0.027 nan 8.290 nan 0.000 0.453 296 V N 1.247 121.181 119.914 0.032 0.000 2.407 296 V HA -0.157 3.964 4.120 0.002 0.000 0.245 296 V C 1.867 178.005 176.094 0.073 0.000 1.041 296 V CA 1.455 63.779 62.300 0.039 0.000 1.040 296 V CB -0.760 31.075 31.823 0.020 0.000 0.671 296 V HN 0.470 nan 8.190 nan 0.000 0.455 297 N N 0.828 119.580 118.700 0.087 0.000 2.512 297 N HA -0.063 4.677 4.740 0.002 0.000 0.183 297 N C 1.652 177.214 175.510 0.088 0.000 1.073 297 N CA 1.356 54.456 53.050 0.084 0.000 0.911 297 N CB 0.005 38.543 38.487 0.085 0.000 0.964 297 N HN 0.621 nan 8.380 nan 0.000 0.447 298 S N -0.424 115.349 115.700 0.122 0.000 2.602 298 S HA 0.113 4.584 4.470 0.002 0.000 0.240 298 S C 0.475 175.133 174.600 0.097 0.000 0.992 298 S CA -0.532 57.720 58.200 0.086 0.000 0.971 298 S CB -0.535 62.722 63.200 0.094 0.000 0.855 298 S HN 0.331 nan 8.310 nan 0.000 0.481 299 N N -0.203 118.567 118.700 0.117 0.000 2.708 299 N HA -0.153 4.588 4.740 0.002 0.000 0.251 299 N C 0.301 175.935 175.510 0.206 0.000 1.123 299 N CA 0.577 53.734 53.050 0.179 0.000 0.739 299 N CB -0.938 37.636 38.487 0.146 0.000 1.113 299 N HN 0.382 nan 8.380 nan 0.000 0.561 300 L N 0.064 121.345 121.223 0.096 0.000 2.275 300 L HA 0.249 4.590 4.340 0.002 0.000 0.215 300 L C 1.140 177.818 176.870 -0.321 0.000 1.119 300 L CA 2.094 56.928 54.840 -0.011 0.000 0.790 300 L CB -0.600 41.479 42.059 0.033 0.000 0.919 300 L HN 0.436 nan 8.230 nan 0.000 0.443 301 A N -2.442 120.154 122.820 -0.372 0.000 2.569 301 A HA 0.558 4.879 4.320 0.002 0.000 0.292 301 A C -0.405 177.017 177.584 -0.270 0.000 1.032 301 A CA -0.183 51.404 52.037 -0.750 0.000 0.669 301 A CB 0.343 19.031 19.000 -0.520 0.000 1.290 301 A HN 0.016 nan 8.150 nan 0.000 0.422 302 S N 0.079 115.685 115.700 -0.155 0.000 2.654 302 S HA 0.535 5.006 4.470 0.002 0.000 0.283 302 S C 1.028 175.608 174.600 -0.033 0.000 1.180 302 S CA -0.037 58.210 58.200 0.077 0.000 1.021 302 S CB 1.300 64.638 63.200 0.231 0.000 1.018 302 S HN 1.373 nan 8.310 nan 0.000 0.532 303 V N 1.473 121.383 119.914 -0.007 0.000 2.324 303 V HA -0.213 3.908 4.120 0.002 0.000 0.250 303 V C 2.769 178.846 176.094 -0.029 0.000 1.060 303 V CA 2.506 64.789 62.300 -0.029 0.000 1.042 303 V CB -1.128 30.694 31.823 -0.002 0.000 0.650 303 V HN 1.082 nan 8.190 nan 0.000 0.450 304 E N 0.032 120.233 120.200 0.001 0.000 2.058 304 E HA -0.316 4.035 4.350 0.002 0.000 0.194 304 E C 2.237 178.829 176.600 -0.013 0.000 0.997 304 E CA 1.911 58.314 56.400 0.006 0.000 0.801 304 E CB -0.171 29.547 29.700 0.029 0.000 0.746 304 E HN 0.718 nan 8.360 nan 0.000 0.450 305 E N -0.088 120.095 120.200 -0.029 0.000 2.110 305 E HA -0.168 4.183 4.350 0.002 0.000 0.193 305 E C 2.141 178.672 176.600 -0.116 0.000 0.988 305 E CA 1.130 57.492 56.400 -0.064 0.000 0.804 305 E CB 0.019 29.650 29.700 -0.115 0.000 0.745 305 E HN 0.342 nan 8.360 nan 0.000 0.458 306 L N -0.068 121.041 121.223 -0.189 0.000 2.179 306 L HA -0.041 4.300 4.340 0.002 0.000 0.208 306 L C 2.368 179.196 176.870 -0.070 0.000 1.096 306 L CA 0.535 55.193 54.840 -0.304 0.000 0.779 306 L CB -0.162 41.527 42.059 -0.616 0.000 0.922 306 L HN -0.033 nan 8.230 nan 0.000 0.443 307 K N 0.649 121.032 120.400 -0.027 0.000 2.103 307 K HA -0.176 4.145 4.320 0.002 0.000 0.207 307 K C 2.016 178.637 176.600 0.034 0.000 1.048 307 K CA 1.342 57.644 56.287 0.025 0.000 0.930 307 K CB -0.037 32.472 32.500 0.015 0.000 0.716 307 K HN 0.291 nan 8.250 nan 0.000 0.444 308 E N -0.207 120.002 120.200 0.015 0.000 2.106 308 E HA -0.135 4.216 4.350 0.002 0.000 0.192 308 E C 2.018 178.641 176.600 0.038 0.000 0.984 308 E CA 0.995 57.408 56.400 0.021 0.000 0.806 308 E CB -0.095 29.611 29.700 0.010 0.000 0.750 308 E HN 0.280 nan 8.360 nan 0.000 0.458 309 I N 1.793 122.395 120.570 0.053 0.000 2.127 309 I HA -0.301 3.870 4.170 0.002 0.000 0.241 309 I C 1.979 178.165 176.117 0.116 0.000 1.075 309 I CA 1.211 62.573 61.300 0.104 0.000 1.334 309 I CB -0.278 37.832 38.000 0.183 0.000 1.040 309 I HN 0.002 nan 8.210 nan 0.000 0.405 310 D N 0.418 120.908 120.400 0.150 0.000 2.149 310 D HA -0.166 4.475 4.640 0.002 0.000 0.194 310 D C 2.288 178.617 176.300 0.049 0.000 1.001 310 D CA 1.286 55.348 54.000 0.102 0.000 0.849 310 D CB -0.343 40.521 40.800 0.107 0.000 0.939 310 D HN 0.167 nan 8.370 nan 0.000 0.449 311 V N 0.677 120.617 119.914 0.044 0.000 2.323 311 V HA -0.174 3.947 4.120 0.002 0.000 0.244 311 V C 2.319 178.425 176.094 0.021 0.000 1.041 311 V CA 1.444 63.760 62.300 0.027 0.000 1.025 311 V CB -0.396 31.441 31.823 0.023 0.000 0.656 311 V HN 0.157 nan 8.190 nan 0.000 0.451 312 E N -0.063 120.152 120.200 0.025 0.000 2.070 312 E HA -0.217 4.134 4.350 0.002 0.000 0.197 312 E C 2.237 178.844 176.600 0.010 0.000 1.004 312 E CA 1.788 58.199 56.400 0.019 0.000 0.805 312 E CB -0.237 29.478 29.700 0.025 0.000 0.744 312 E HN 0.411 nan 8.360 nan 0.000 0.451 313 V N 0.800 120.720 119.914 0.010 0.000 2.427 313 V HA -0.248 3.873 4.120 0.002 0.000 0.248 313 V C 2.356 178.436 176.094 -0.023 0.000 1.051 313 V CA 2.003 64.294 62.300 -0.015 0.000 1.048 313 V CB -0.409 31.395 31.823 -0.031 0.000 0.666 313 V HN 0.180 nan 8.190 nan 0.000 0.456 314 R N 0.403 120.897 120.500 -0.011 0.000 2.115 314 R HA -0.120 4.221 4.340 0.002 0.000 0.230 314 R C 2.200 178.496 176.300 -0.007 0.000 1.111 314 R CA 1.502 57.595 56.100 -0.011 0.000 0.976 314 R CB -0.197 30.101 30.300 -0.003 0.000 0.870 314 R HN 0.424 nan 8.270 nan 0.000 0.445 315 K N -0.041 120.358 120.400 -0.001 0.000 2.103 315 K HA -0.115 4.206 4.320 0.002 0.000 0.204 315 K C 1.974 178.573 176.600 -0.000 0.000 1.052 315 K CA 1.565 57.853 56.287 0.002 0.000 0.945 315 K CB 0.009 32.512 32.500 0.006 0.000 0.722 315 K HN 0.249 nan 8.250 nan 0.000 0.443 316 E N 0.588 120.785 120.200 -0.006 0.000 2.051 316 E HA -0.177 4.174 4.350 0.002 0.000 0.192 316 E C 1.747 178.338 176.600 -0.015 0.000 0.991 316 E CA 0.939 57.333 56.400 -0.010 0.000 0.799 316 E CB 0.091 29.783 29.700 -0.014 0.000 0.748 316 E HN 0.081 nan 8.360 nan 0.000 0.449 317 I N 1.108 121.662 120.570 -0.027 0.000 2.361 317 I HA -0.196 3.975 4.170 0.002 0.000 0.251 317 I C 2.134 178.248 176.117 -0.004 0.000 1.133 317 I CA 1.198 62.481 61.300 -0.028 0.000 1.413 317 I CB -0.360 37.610 38.000 -0.048 0.000 1.073 317 I HN 0.062 nan 8.210 nan 0.000 0.424 318 E N 0.331 120.531 120.200 0.001 0.000 2.110 318 E HA -0.231 4.120 4.350 0.002 0.000 0.193 318 E C 1.928 178.543 176.600 0.026 0.000 0.988 318 E CA 1.272 57.679 56.400 0.011 0.000 0.804 318 E CB -0.201 29.504 29.700 0.009 0.000 0.745 318 E HN 0.361 nan 8.360 nan 0.000 0.458 319 D N -0.659 119.757 120.400 0.026 0.000 2.097 319 D HA -0.065 4.576 4.640 0.002 0.000 0.197 319 D C 1.778 178.124 176.300 0.077 0.000 0.984 319 D CA 1.495 55.519 54.000 0.041 0.000 0.826 319 D CB -0.258 40.555 40.800 0.021 0.000 0.973 319 D HN 0.205 nan 8.370 nan 0.000 0.460 320 A N 0.789 123.644 122.820 0.059 0.000 1.940 320 A HA -0.073 4.248 4.320 0.002 0.000 0.219 320 A C 2.351 180.031 177.584 0.159 0.000 1.176 320 A CA 2.447 54.545 52.037 0.101 0.000 0.631 320 A CB -0.785 18.240 19.000 0.042 0.000 0.814 320 A HN 0.302 nan 8.150 nan 0.000 0.446 321 A N -0.862 122.009 122.820 0.086 0.000 1.898 321 A HA -0.183 4.138 4.320 0.002 0.000 0.216 321 A C 2.111 179.731 177.584 0.061 0.000 1.181 321 A CA 1.624 53.697 52.037 0.061 0.000 0.620 321 A CB -0.516 18.500 19.000 0.027 0.000 0.819 321 A HN 0.642 nan 8.150 nan 0.000 0.442 322 Q N -1.749 118.095 119.800 0.073 0.000 2.119 322 Q HA -0.136 4.205 4.340 0.002 0.000 0.201 322 Q C 1.868 177.909 176.000 0.068 0.000 0.972 322 Q CA 1.563 57.399 55.803 0.055 0.000 0.847 322 Q CB -0.324 28.446 28.738 0.054 0.000 0.903 322 Q HN 0.757 nan 8.270 nan 0.000 0.433 323 F N 1.180 121.128 119.950 -0.005 0.000 2.069 323 F HA -0.231 4.297 4.527 0.002 0.000 0.298 323 F C 2.096 177.894 175.800 -0.004 0.000 1.113 323 F CA 1.643 59.641 58.000 -0.002 0.000 1.214 323 F CB -0.533 38.467 39.000 0.000 0.000 0.978 323 F HN 0.003 nan 8.300 nan 0.000 0.474 324 A N -0.434 122.339 122.820 -0.078 0.000 2.019 324 A HA -0.163 4.158 4.320 0.002 0.000 0.219 324 A C 2.195 179.666 177.584 -0.189 0.000 1.164 324 A CA 2.234 54.157 52.037 -0.190 0.000 0.644 324 A CB -1.586 17.428 19.000 0.023 0.000 0.805 324 A HN 0.595 nan 8.150 nan 0.000 0.449 325 T N -3.626 110.856 114.554 -0.120 0.000 3.014 325 T HA 0.332 4.683 4.350 0.002 0.000 0.263 325 T C 1.671 176.295 174.700 -0.126 0.000 1.078 325 T CA 1.239 63.279 62.100 -0.100 0.000 1.135 325 T CB -0.100 68.735 68.868 -0.055 0.000 0.895 325 T HN 0.452 nan 8.240 nan 0.000 0.480 326 A N 0.908 123.631 122.820 -0.161 0.000 2.095 326 A HA 0.279 4.600 4.320 0.002 0.000 0.212 326 A C 0.918 178.386 177.584 -0.193 0.000 1.162 326 A CA -0.018 51.936 52.037 -0.138 0.000 0.753 326 A CB -0.447 18.500 19.000 -0.088 0.000 0.840 326 A HN 0.491 nan 8.150 nan 0.000 0.468 327 D N 1.363 121.557 120.400 -0.344 0.000 2.487 327 D HA 0.258 4.899 4.640 0.002 0.000 0.243 327 D C -2.441 173.737 176.300 -0.204 0.000 1.154 327 D CA -1.231 52.546 54.000 -0.372 0.000 0.876 327 D CB 0.649 41.030 40.800 -0.699 0.000 1.161 327 D HN 0.118 nan 8.370 nan 0.000 0.478 328 P HA 0.011 nan 4.420 nan 0.000 0.268 328 P C -0.272 176.982 177.300 -0.077 0.000 1.208 328 P CA 0.009 63.058 63.100 -0.084 0.000 0.777 328 P CB 0.466 32.132 31.700 -0.056 0.000 0.875 329 E N 2.875 123.037 120.200 -0.063 0.000 2.422 329 E HA 0.066 4.417 4.350 0.002 0.000 0.260 329 E C -1.815 174.757 176.600 -0.048 0.000 1.108 329 E CA -1.313 55.054 56.400 -0.055 0.000 0.943 329 E CB -0.382 29.288 29.700 -0.051 0.000 0.961 329 E HN 0.410 nan 8.360 nan 0.000 0.443 330 P HA 0.066 nan 4.420 nan 0.000 0.269 330 P C -2.488 174.772 177.300 -0.067 0.000 1.215 330 P CA -1.024 62.046 63.100 -0.050 0.000 0.780 330 P CB -0.368 31.301 31.700 -0.051 0.000 0.898 331 P HA 0.078 nan 4.420 nan 0.000 0.275 331 P C 0.976 178.211 177.300 -0.108 0.000 1.228 331 P CA -0.435 62.620 63.100 -0.074 0.000 0.786 331 P CB 0.606 32.267 31.700 -0.064 0.000 0.927 332 L N 2.763 123.942 121.223 -0.073 0.000 2.081 332 L HA -0.225 4.116 4.340 0.002 0.000 0.212 332 L C 1.980 178.794 176.870 -0.094 0.000 1.080 332 L CA 2.020 56.817 54.840 -0.073 0.000 0.754 332 L CB -1.221 40.852 42.059 0.022 0.000 0.893 332 L HN 0.303 nan 8.230 nan 0.000 0.433 333 E N 0.024 120.182 120.200 -0.071 0.000 2.187 333 E HA -0.250 4.101 4.350 0.002 0.000 0.199 333 E C 1.838 178.232 176.600 -0.343 0.000 1.004 333 E CA 1.756 58.105 56.400 -0.086 0.000 0.813 333 E CB -0.183 29.466 29.700 -0.084 0.000 0.736 333 E HN 0.632 nan 8.360 nan 0.000 0.468 334 E N -0.136 119.751 120.200 -0.522 0.000 2.465 334 E HA 0.037 4.388 4.350 0.002 0.000 0.191 334 E C 1.649 177.889 176.600 -0.600 0.000 1.053 334 E CA -0.248 55.579 56.400 -0.955 0.000 0.869 334 E CB 0.048 29.315 29.700 -0.720 0.000 0.977 334 E HN 0.264 nan 8.360 nan 0.000 0.483 335 L N 0.430 121.370 121.223 -0.472 0.000 2.051 335 L HA -0.196 4.145 4.340 0.002 0.000 0.214 335 L C 2.066 178.718 176.870 -0.363 0.000 1.076 335 L CA 1.835 56.383 54.840 -0.487 0.000 0.758 335 L CB -0.196 41.304 42.059 -0.931 0.000 0.890 335 L HN 0.205 nan 8.230 nan 0.000 0.433 336 G N -2.234 106.398 108.800 -0.281 0.000 2.880 336 G HA2 -0.093 3.868 3.960 0.002 0.000 0.209 336 G HA3 -0.093 3.868 3.960 0.002 0.000 0.209 336 G C 0.157 175.058 174.900 0.002 0.000 1.157 336 G CA -0.372 44.663 45.100 -0.108 0.000 0.779 336 G HN 0.181 nan 8.290 nan 0.000 0.539 337 Y N 0.946 121.072 120.300 -0.290 0.000 2.578 337 Y HA 0.170 4.721 4.550 0.001 0.000 0.339 337 Y C 1.225 176.877 175.900 -0.414 0.000 1.231 337 Y CA -0.639 57.164 58.100 -0.495 0.000 1.461 337 Y CB 0.150 38.148 38.460 -0.770 0.000 1.323 337 Y HN 0.396 nan 8.280 nan 0.000 0.590 338 H N 0.858 119.977 119.070 0.082 0.000 2.886 338 H HA -0.187 4.370 4.556 0.002 0.000 0.294 338 H C 0.961 176.281 175.328 -0.013 0.000 1.246 338 H CA 0.785 56.854 56.048 0.035 0.000 1.142 338 H CB -1.788 27.998 29.762 0.040 0.000 1.358 338 H HN 0.715 nan 8.280 nan 0.000 0.406 339 I N -1.068 119.514 120.570 0.020 0.000 2.235 339 I HA -0.138 4.033 4.170 0.002 0.000 0.241 339 I C 0.620 176.585 176.117 -0.255 0.000 1.085 339 I CA 1.313 62.516 61.300 -0.161 0.000 1.378 339 I CB 0.030 37.903 38.000 -0.212 0.000 1.076 339 I HN 0.004 nan 8.210 nan 0.000 0.415 340 Y N -0.201 120.222 120.300 0.205 0.000 2.468 340 Y HA 0.375 4.926 4.550 0.001 0.000 0.342 340 Y C 0.426 176.393 175.900 0.112 0.000 1.021 340 Y CA -1.517 56.660 58.100 0.128 0.000 1.079 340 Y CB 1.451 39.975 38.460 0.108 0.000 1.226 340 Y HN -0.217 nan 8.280 nan 0.000 0.460 341 S N 1.178 117.024 115.700 0.243 0.000 2.565 341 S HA 0.307 4.778 4.470 0.002 0.000 0.276 341 S C 0.190 174.862 174.600 0.120 0.000 1.326 341 S CA 0.047 58.334 58.200 0.146 0.000 1.045 341 S CB -0.103 63.149 63.200 0.087 0.000 0.918 341 S HN 0.836 nan 8.310 nan 0.000 0.505 342 S N 2.161 117.916 115.700 0.091 0.000 3.614 342 S HA -0.138 4.333 4.470 0.002 0.000 0.360 342 S C -0.668 173.964 174.600 0.054 0.000 1.023 342 S CA 1.030 59.265 58.200 0.058 0.000 1.114 342 S CB -1.690 61.529 63.200 0.032 0.000 0.907 342 S HN 0.819 nan 8.310 nan 0.000 0.470 343 D N 1.105 121.561 120.400 0.092 0.000 2.350 343 D HA 0.633 5.274 4.640 0.002 0.000 0.238 343 D C -2.135 174.224 176.300 0.099 0.000 0.989 343 D CA -1.488 52.562 54.000 0.082 0.000 0.921 343 D CB 0.807 41.685 40.800 0.130 0.000 1.297 343 D HN 0.045 nan 8.370 nan 0.000 0.490 344 P HA 0.237 nan 4.420 nan 0.000 0.269 344 P C -2.514 174.885 177.300 0.165 0.000 1.215 344 P CA -0.903 62.249 63.100 0.087 0.000 0.780 344 P CB -0.567 31.169 31.700 0.061 0.000 0.898 345 P HA 0.121 nan 4.420 nan 0.000 0.267 345 P C -0.673 176.751 177.300 0.206 0.000 1.201 345 P CA 0.453 63.598 63.100 0.075 0.000 0.775 345 P CB 0.091 31.785 31.700 -0.010 0.000 0.854 346 F N -2.103 117.867 119.950 0.034 0.000 2.789 346 F HA 0.612 5.140 4.527 0.001 0.000 0.319 346 F C -1.102 174.733 175.800 0.059 0.000 1.168 346 F CA -1.189 56.840 58.000 0.049 0.000 0.934 346 F CB 1.136 40.178 39.000 0.071 0.000 1.375 346 F HN 0.144 nan 8.300 nan 0.000 0.480 347 E N 1.177 121.458 120.200 0.135 0.000 2.183 347 E HA 0.616 4.966 4.350 0.002 0.000 0.271 347 E C -1.476 175.188 176.600 0.107 0.000 0.919 347 E CA -1.125 55.290 56.400 0.024 0.000 0.781 347 E CB 2.823 32.550 29.700 0.046 0.000 1.140 347 E HN 0.469 nan 8.360 nan 0.000 0.402 348 V N 2.906 122.845 119.914 0.041 0.000 2.513 348 V HA 0.336 4.457 4.120 0.002 0.000 0.299 348 V C 0.139 176.314 176.094 0.136 0.000 1.035 348 V CA -0.843 61.535 62.300 0.130 0.000 0.889 348 V CB 1.652 33.539 31.823 0.108 0.000 0.988 348 V HN 0.598 nan 8.190 nan 0.000 0.440 349 R N 2.476 123.044 120.500 0.114 0.000 2.438 349 R HA 0.522 4.863 4.340 0.002 0.000 0.287 349 R C 0.620 177.002 176.300 0.136 0.000 1.077 349 R CA 0.269 56.408 56.100 0.065 0.000 1.034 349 R CB 0.912 31.228 30.300 0.026 0.000 0.993 349 R HN 0.918 nan 8.270 nan 0.000 0.459 350 G N 1.497 110.365 108.800 0.114 0.000 2.714 350 G HA2 0.287 4.248 3.960 0.002 0.000 0.197 350 G HA3 0.287 4.248 3.960 0.002 0.000 0.197 350 G C 0.448 175.426 174.900 0.130 0.000 1.449 350 G CA 0.118 45.361 45.100 0.237 0.000 1.065 350 G HN 0.713 nan 8.290 nan 0.000 0.575 351 A N -0.726 122.174 122.820 0.133 0.000 2.167 351 A HA 0.237 4.558 4.320 0.002 0.000 0.214 351 A C 0.963 178.593 177.584 0.076 0.000 1.151 351 A CA 1.481 53.575 52.037 0.094 0.000 0.735 351 A CB -0.710 18.348 19.000 0.098 0.000 0.802 351 A HN 0.787 nan 8.150 nan 0.000 0.467 352 N N -2.665 116.078 118.700 0.071 0.000 2.774 352 N HA 0.219 4.960 4.740 0.002 0.000 0.264 352 N C 0.290 175.744 175.510 -0.094 0.000 1.415 352 N CA -0.186 52.889 53.050 0.043 0.000 0.815 352 N CB 0.118 38.739 38.487 0.225 0.000 1.514 352 N HN 0.097 nan 8.380 nan 0.000 0.523 353 Q N -0.971 118.600 119.800 -0.382 0.000 2.291 353 Q HA -0.053 4.288 4.340 0.002 0.000 0.205 353 Q C -0.029 175.618 176.000 -0.590 0.000 0.970 353 Q CA 1.008 56.470 55.803 -0.568 0.000 0.876 353 Q CB -0.150 28.090 28.738 -0.829 0.000 0.935 353 Q HN 0.695 nan 8.270 nan 0.000 0.455 354 W N 1.313 122.592 121.300 -0.034 0.000 2.825 354 W HA 0.267 4.928 4.660 0.001 0.000 0.243 354 W C 0.392 176.854 176.519 -0.095 0.000 1.293 354 W CA -0.089 57.224 57.345 -0.053 0.000 1.403 354 W CB 0.085 29.520 29.460 -0.042 0.000 1.134 354 W HN 0.058 nan 8.180 nan 0.000 0.666 355 I N 1.633 122.202 120.570 -0.003 0.000 2.321 355 I HA 0.185 4.356 4.170 0.002 0.000 0.291 355 I C -0.120 175.832 176.117 -0.275 0.000 0.998 355 I CA -0.218 60.989 61.300 -0.154 0.000 1.227 355 I CB 0.891 38.812 38.000 -0.131 0.000 1.368 355 I HN -0.404 nan 8.210 nan 0.000 0.466 356 K N 6.339 126.503 120.400 -0.394 0.000 2.378 356 K HA 0.611 4.932 4.320 0.002 0.000 0.252 356 K C -1.431 174.875 176.600 -0.491 0.000 0.931 356 K CA -0.588 55.509 56.287 -0.316 0.000 0.794 356 K CB 2.353 34.765 32.500 -0.146 0.000 1.181 356 K HN 0.218 nan 8.250 nan 0.000 0.425 357 F N 1.650 121.580 119.950 -0.034 0.000 2.482 357 F HA 0.353 4.880 4.527 0.002 0.000 0.331 357 F C 0.537 176.294 175.800 -0.073 0.000 1.115 357 F CA -0.913 57.057 58.000 -0.050 0.000 0.955 357 F CB 1.591 40.553 39.000 -0.064 0.000 1.136 357 F HN 0.246 nan 8.300 nan 0.000 0.452 358 K N 1.627 122.107 120.400 0.133 0.000 2.451 358 K HA 0.214 4.535 4.320 0.002 0.000 0.280 358 K C -0.205 176.407 176.600 0.021 0.000 1.020 358 K CA 0.143 56.460 56.287 0.049 0.000 1.008 358 K CB 0.578 33.142 32.500 0.106 0.000 0.917 358 K HN 0.633 nan 8.250 nan 0.000 0.478 359 S N 3.951 119.471 115.700 -0.301 0.000 2.498 359 S HA 0.411 4.882 4.470 0.002 0.000 0.317 359 S C -0.953 173.378 174.600 -0.449 0.000 1.090 359 S CA -0.837 57.102 58.200 -0.435 0.000 1.089 359 S CB 0.822 63.419 63.200 -1.005 0.000 0.997 359 S HN 0.450 nan 8.310 nan 0.000 0.470 360 V N 2.949 122.550 119.914 -0.522 0.000 2.864 360 V HA 0.770 4.891 4.120 0.002 0.000 0.314 360 V C 0.349 176.246 176.094 -0.328 0.000 1.073 360 V CA -0.606 61.426 62.300 -0.447 0.000 0.956 360 V CB 1.494 32.962 31.823 -0.592 0.000 1.023 360 V HN 0.780 nan 8.190 nan 0.000 0.435 361 S N 0.000 115.648 115.700 -0.086 0.000 2.498 361 S HA 0.000 4.471 4.470 0.002 0.000 0.327 361 S CA 0.000 58.244 58.200 0.073 0.000 1.107 361 S CB 0.000 63.260 63.200 0.100 0.000 0.593 361 S HN 0.000 nan 8.310 nan 0.000 0.517