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 3iwp_1_C DATA FIRST_RESID 24 DATA SEQUENCE NGFLMEVcVD SVESAVNAER GGADRIELcS GLSEGGTTPS MGVLQVVKQS DATA SEQUENCE VQIPVFVMIR PRGGDFLYSD REIEVMKADI RLAKLYGADG LVFGALTEDG DATA SEQUENCE HIDKELCMSL MAICRPLPVT FHRAFDMVHD PMAALETLLT LGFERVLTSG DATA SEQUENCE CDSSALEGLP LIKRLIEQAK GRIVVMPGGG ITDRNLQRIL EGSGATEFHC DATA SEQUENCE SARSTRDSGM KFRNSSVAMG ASXXCSEYSL KVTDVTKVRT LNAIAKNIL 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 24 N HA 0.000 nan 4.740 nan 0.000 0.220 24 N C 0.000 175.496 175.510 -0.024 0.000 1.280 24 N CA 0.000 53.070 53.050 0.033 0.000 0.885 24 N CB 0.000 38.491 38.487 0.006 0.000 1.341 25 G N -1.088 107.662 108.800 -0.083 0.000 2.905 25 G HA2 -0.031 3.929 3.960 -0.001 0.000 0.196 25 G HA3 -0.031 3.929 3.960 -0.001 0.000 0.196 25 G C -0.823 173.846 174.900 -0.384 0.000 1.044 25 G CA -0.265 44.667 45.100 -0.278 0.000 0.778 25 G HN 0.478 nan 8.290 nan 0.000 0.474 26 F N 1.121 121.107 119.950 0.058 0.000 2.470 26 F HA 0.819 5.346 4.527 -0.001 0.000 0.329 26 F C 0.440 176.252 175.800 0.020 0.000 1.072 26 F CA -0.996 57.061 58.000 0.095 0.000 0.989 26 F CB 1.766 40.902 39.000 0.228 0.000 1.193 26 F HN -0.048 nan 8.300 nan 0.000 0.481 27 L N 3.085 124.389 121.223 0.134 0.000 2.341 27 L HA 0.531 4.870 4.340 -0.001 0.000 0.278 27 L C -0.616 175.993 176.870 -0.434 0.000 1.005 27 L CA -0.630 54.153 54.840 -0.095 0.000 0.818 27 L CB 1.936 43.933 42.059 -0.102 0.000 1.259 27 L HN 0.619 nan 8.230 nan 0.000 0.418 28 M N 3.781 123.080 119.600 -0.501 0.000 2.149 28 M HA 0.348 4.827 4.480 -0.001 0.000 0.342 28 M C -0.627 175.390 176.300 -0.472 0.000 1.068 28 M CA -0.294 54.514 55.300 -0.821 0.000 0.991 28 M CB 1.407 33.658 32.600 -0.581 0.000 1.596 28 M HN 0.570 nan 8.290 nan 0.000 0.439 29 E N 4.007 123.929 120.200 -0.464 0.000 2.175 29 E HA 0.534 4.883 4.350 -0.001 0.000 0.278 29 E C -1.782 174.620 176.600 -0.330 0.000 0.969 29 E CA -0.728 55.490 56.400 -0.303 0.000 0.796 29 E CB 1.554 31.141 29.700 -0.189 0.000 1.104 29 E HN 0.595 nan 8.360 nan 0.000 0.395 30 V N 4.656 124.411 119.914 -0.264 0.000 2.444 30 V HA 0.181 4.300 4.120 -0.001 0.000 0.294 30 V C 0.055 176.034 176.094 -0.191 0.000 1.022 30 V CA -1.060 61.080 62.300 -0.266 0.000 0.850 30 V CB 1.319 33.054 31.823 -0.148 0.000 0.992 30 V HN 0.878 nan 8.190 nan 0.000 0.426 31 c N 4.920 123.387 118.600 -0.222 0.000 2.662 31 c HA 0.574 5.143 4.570 -0.001 0.000 0.420 31 c C 0.414 174.500 174.090 -0.006 0.000 1.314 31 c CA 0.377 56.701 56.329 -0.008 0.000 1.963 31 c CB 0.173 42.746 42.510 0.106 0.000 2.686 31 c HN 0.774 nan 8.230 nan 0.000 0.609 32 V N 4.547 124.477 119.914 0.027 0.000 3.147 32 V HA 0.491 4.611 4.120 -0.001 0.000 0.306 32 V C -0.482 175.632 176.094 0.033 0.000 1.209 32 V CA -0.293 62.018 62.300 0.019 0.000 1.023 32 V CB 2.522 34.350 31.823 0.008 0.000 1.059 32 V HN 0.963 nan 8.190 nan 0.000 0.435 33 D N 0.628 121.043 120.400 0.024 0.000 2.525 33 D HA 0.239 4.878 4.640 -0.001 0.000 0.231 33 D C 0.099 176.409 176.300 0.017 0.000 1.216 33 D CA 0.631 54.646 54.000 0.025 0.000 0.813 33 D CB 0.693 41.507 40.800 0.023 0.000 1.108 33 D HN 0.631 nan 8.370 nan 0.000 0.524 34 S N -1.344 114.364 115.700 0.014 0.000 2.638 34 S HA 0.444 4.914 4.470 -0.001 0.000 0.274 34 S C 0.631 175.237 174.600 0.010 0.000 1.157 34 S CA -0.397 57.809 58.200 0.010 0.000 0.826 34 S CB 1.457 64.661 63.200 0.007 0.000 1.139 34 S HN -0.176 nan 8.310 nan 0.000 0.474 35 V N 1.162 121.081 119.914 0.008 0.000 2.548 35 V HA -0.040 4.079 4.120 -0.001 0.000 0.249 35 V C 2.639 178.737 176.094 0.007 0.000 1.055 35 V CA 2.143 64.448 62.300 0.008 0.000 1.065 35 V CB -1.085 30.742 31.823 0.007 0.000 0.681 35 V HN 1.005 nan 8.190 nan 0.000 0.462 36 E N 0.459 120.662 120.200 0.006 0.000 2.072 36 E HA -0.173 4.176 4.350 -0.001 0.000 0.191 36 E C 2.327 178.929 176.600 0.004 0.000 0.985 36 E CA 1.445 57.849 56.400 0.006 0.000 0.801 36 E CB -0.025 29.679 29.700 0.006 0.000 0.750 36 E HN 0.586 nan 8.360 nan 0.000 0.452 37 S N 0.513 116.215 115.700 0.004 0.000 2.368 37 S HA -0.138 4.332 4.470 -0.001 0.000 0.224 37 S C 2.023 176.622 174.600 -0.001 0.000 1.029 37 S CA 0.892 59.093 58.200 0.002 0.000 0.988 37 S CB -0.259 62.942 63.200 0.003 0.000 0.838 37 S HN 0.472 nan 8.310 nan 0.000 0.462 38 A N 1.434 124.256 122.820 0.003 0.000 1.851 38 A HA -0.106 4.213 4.320 -0.001 0.000 0.216 38 A C 2.366 179.950 177.584 0.001 0.000 1.195 38 A CA 1.888 53.927 52.037 0.004 0.000 0.622 38 A CB -1.169 17.838 19.000 0.012 0.000 0.831 38 A HN 0.332 nan 8.150 nan 0.000 0.444 39 V N 0.843 120.759 119.914 0.004 0.000 2.332 39 V HA -0.290 3.829 4.120 -0.001 0.000 0.248 39 V C 2.379 178.474 176.094 0.000 0.000 1.055 39 V CA 2.291 64.593 62.300 0.003 0.000 1.038 39 V CB -1.099 30.727 31.823 0.005 0.000 0.651 39 V HN 0.561 nan 8.190 nan 0.000 0.450 40 N N 0.501 119.201 118.700 -0.000 0.000 2.069 40 N HA -0.133 4.606 4.740 -0.001 0.000 0.191 40 N C 1.887 177.393 175.510 -0.006 0.000 1.031 40 N CA 1.774 54.823 53.050 -0.002 0.000 0.852 40 N CB -0.650 37.837 38.487 -0.001 0.000 1.018 40 N HN 0.486 nan 8.380 nan 0.000 0.423 41 A N 0.866 123.679 122.820 -0.011 0.000 1.902 41 A HA -0.189 4.130 4.320 -0.001 0.000 0.217 41 A C 2.162 179.733 177.584 -0.021 0.000 1.181 41 A CA 1.740 53.764 52.037 -0.021 0.000 0.623 41 A CB -0.624 18.357 19.000 -0.032 0.000 0.818 41 A HN 0.465 nan 8.150 nan 0.000 0.443 42 E N -0.583 119.608 120.200 -0.015 0.000 2.051 42 E HA -0.256 4.093 4.350 -0.001 0.000 0.192 42 E C 2.239 178.834 176.600 -0.007 0.000 0.991 42 E CA 1.277 57.670 56.400 -0.012 0.000 0.799 42 E CB -0.114 29.583 29.700 -0.005 0.000 0.748 42 E HN 0.469 nan 8.360 nan 0.000 0.449 43 R N -0.175 120.323 120.500 -0.003 0.000 2.103 43 R HA -0.112 4.227 4.340 -0.001 0.000 0.242 43 R C 1.994 178.295 176.300 0.001 0.000 1.142 43 R CA 1.839 57.939 56.100 -0.000 0.000 0.960 43 R CB -0.615 29.686 30.300 0.001 0.000 0.858 43 R HN 0.229 nan 8.270 nan 0.000 0.439 44 G N -2.451 106.348 108.800 -0.001 0.000 3.141 44 G HA2 0.294 4.254 3.960 -0.001 0.000 0.218 44 G HA3 0.294 4.254 3.960 -0.001 0.000 0.218 44 G C 0.642 175.544 174.900 0.004 0.000 1.170 44 G CA 0.212 45.314 45.100 0.002 0.000 0.769 44 G HN 0.600 nan 8.290 nan 0.000 0.546 45 G N -1.351 107.448 108.800 -0.002 0.000 2.163 45 G HA2 0.164 4.123 3.960 -0.001 0.000 0.213 45 G HA3 0.164 4.123 3.960 -0.001 0.000 0.213 45 G C 0.522 175.410 174.900 -0.021 0.000 0.991 45 G CA 0.033 45.133 45.100 -0.001 0.000 0.653 45 G HN 1.245 nan 8.290 nan 0.000 0.518 46 A N 0.155 122.952 122.820 -0.039 0.000 2.483 46 A HA 0.524 4.843 4.320 -0.001 0.000 0.238 46 A C 1.105 178.643 177.584 -0.077 0.000 1.070 46 A CA 0.951 52.941 52.037 -0.078 0.000 0.770 46 A CB 0.302 19.252 19.000 -0.083 0.000 1.008 46 A HN 0.238 nan 8.150 nan 0.000 0.497 47 D N 0.024 120.356 120.400 -0.114 0.000 2.355 47 D HA 0.093 4.732 4.640 -0.001 0.000 0.206 47 D C 0.684 176.917 176.300 -0.112 0.000 1.010 47 D CA 0.704 54.645 54.000 -0.098 0.000 0.875 47 D CB 0.429 41.164 40.800 -0.110 0.000 0.966 47 D HN 0.577 nan 8.370 nan 0.000 0.512 48 R N 0.880 121.288 120.500 -0.153 0.000 2.643 48 R HA 0.415 4.754 4.340 -0.001 0.000 0.269 48 R C -1.647 174.561 176.300 -0.154 0.000 1.037 48 R CA -0.543 55.450 56.100 -0.179 0.000 0.894 48 R CB 1.817 31.915 30.300 -0.335 0.000 1.238 48 R HN -0.048 nan 8.270 nan 0.000 0.459 49 I N -0.710 119.807 120.570 -0.090 0.000 2.569 49 I HA 0.550 4.720 4.170 -0.001 0.000 0.296 49 I C -0.756 175.377 176.117 0.026 0.000 1.028 49 I CA -0.806 60.468 61.300 -0.043 0.000 1.082 49 I CB 2.159 40.154 38.000 -0.009 0.000 1.264 49 I HN 0.605 nan 8.210 nan 0.000 0.429 50 E N 5.967 126.196 120.200 0.048 0.000 2.156 50 E HA 0.418 4.767 4.350 -0.001 0.000 0.279 50 E C -1.558 175.114 176.600 0.121 0.000 0.965 50 E CA -0.803 55.683 56.400 0.144 0.000 0.789 50 E CB 1.917 31.732 29.700 0.192 0.000 1.098 50 E HN 0.710 nan 8.360 nan 0.000 0.397 51 L N 5.678 126.981 121.223 0.134 0.000 2.261 51 L HA 0.323 4.662 4.340 -0.001 0.000 0.289 51 L C -0.847 176.084 176.870 0.101 0.000 1.059 51 L CA -0.620 54.279 54.840 0.099 0.000 0.816 51 L CB 0.422 42.535 42.059 0.089 0.000 1.191 51 L HN 0.711 nan 8.230 nan 0.000 0.431 52 c N 1.803 120.455 118.600 0.087 0.000 2.529 52 c HA 0.685 5.254 4.570 -0.001 0.000 0.329 52 c C 0.575 174.702 174.090 0.061 0.000 1.194 52 c CA -0.739 55.642 56.329 0.088 0.000 1.779 52 c CB 1.463 44.033 42.510 0.101 0.000 2.322 52 c HN 0.767 nan 8.230 nan 0.000 0.500 53 S N 0.047 115.781 115.700 0.056 0.000 2.767 53 S HA 0.693 5.162 4.470 -0.001 0.000 0.300 53 S C 0.829 175.454 174.600 0.041 0.000 1.123 53 S CA 0.680 58.903 58.200 0.039 0.000 0.992 53 S CB 0.865 64.084 63.200 0.031 0.000 1.138 53 S HN 2.257 nan 8.310 nan 0.000 0.550 54 G N 1.335 110.152 108.800 0.028 0.000 2.421 54 G HA2 -0.192 3.768 3.960 -0.001 0.000 0.300 54 G HA3 -0.192 3.768 3.960 -0.001 0.000 0.300 54 G C 0.664 175.583 174.900 0.032 0.000 0.974 54 G CA 0.833 45.948 45.100 0.025 0.000 1.062 54 G HN 0.953 nan 8.290 nan 0.000 0.514 55 L N -1.309 119.935 121.223 0.035 0.000 2.217 55 L HA 0.031 4.371 4.340 -0.001 0.000 0.211 55 L C 2.670 179.560 176.870 0.034 0.000 1.107 55 L CA 1.818 56.683 54.840 0.043 0.000 0.783 55 L CB -1.166 40.922 42.059 0.049 0.000 0.919 55 L HN 0.553 nan 8.230 nan 0.000 0.442 56 S N 0.484 116.198 115.700 0.023 0.000 2.493 56 S HA -0.172 4.298 4.470 -0.001 0.000 0.243 56 S C 1.272 175.881 174.600 0.014 0.000 0.991 56 S CA 1.199 59.408 58.200 0.016 0.000 0.957 56 S CB -0.410 62.795 63.200 0.008 0.000 0.756 56 S HN 0.731 nan 8.310 nan 0.000 0.521 57 E N -0.098 120.111 120.200 0.016 0.000 2.624 57 E HA 0.390 4.739 4.350 -0.001 0.000 0.210 57 E C 0.949 177.559 176.600 0.016 0.000 0.997 57 E CA 0.084 56.489 56.400 0.009 0.000 0.999 57 E CB 0.522 30.223 29.700 0.002 0.000 1.040 57 E HN 0.578 nan 8.360 nan 0.000 0.469 58 G N 0.983 109.800 108.800 0.030 0.000 2.175 58 G HA2 -0.185 3.774 3.960 -0.001 0.000 0.244 58 G HA3 -0.185 3.774 3.960 -0.001 0.000 0.244 58 G C 0.537 175.466 174.900 0.050 0.000 0.982 58 G CA -0.120 45.002 45.100 0.038 0.000 0.641 58 G HN 0.819 nan 8.290 nan 0.000 0.527 59 G N -1.431 107.402 108.800 0.055 0.000 3.355 59 G HA2 0.534 4.493 3.960 -0.001 0.000 0.686 59 G HA3 0.534 4.493 3.960 -0.001 0.000 0.686 59 G C -0.037 174.914 174.900 0.085 0.000 1.097 59 G CA 0.612 45.758 45.100 0.075 0.000 0.881 59 G HN 2.397 nan 8.290 nan 0.000 0.550 60 T N -1.197 113.403 114.554 0.076 0.000 2.858 60 T HA 0.817 5.166 4.350 -0.001 0.000 0.285 60 T C 0.580 175.325 174.700 0.074 0.000 1.052 60 T CA 0.135 62.281 62.100 0.077 0.000 1.009 60 T CB 1.954 70.852 68.868 0.049 0.000 1.241 60 T HN 1.924 nan 8.240 nan 0.000 0.542 61 T N 2.934 117.525 114.554 0.062 0.000 2.799 61 T HA 0.378 4.727 4.350 -0.001 0.000 0.296 61 T C -2.078 172.646 174.700 0.040 0.000 0.947 61 T CA -1.251 60.882 62.100 0.055 0.000 1.141 61 T CB -0.335 68.554 68.868 0.036 0.000 0.891 61 T HN 0.555 nan 8.240 nan 0.000 0.533 62 P HA 0.172 nan 4.420 nan 0.000 0.273 62 P C -0.208 177.100 177.300 0.013 0.000 1.250 62 P CA -0.461 62.657 63.100 0.030 0.000 0.793 62 P CB 0.433 32.157 31.700 0.039 0.000 1.011 63 S N 0.450 116.149 115.700 -0.002 0.000 2.601 63 S HA 0.179 4.648 4.470 -0.001 0.000 0.271 63 S C 1.422 175.996 174.600 -0.044 0.000 1.305 63 S CA -0.629 57.556 58.200 -0.024 0.000 1.022 63 S CB 0.220 63.402 63.200 -0.031 0.000 0.940 63 S HN 0.225 nan 8.310 nan 0.000 0.525 64 M N 2.340 121.888 119.600 -0.087 0.000 2.374 64 M HA 0.046 4.526 4.480 -0.001 0.000 0.264 64 M C 2.160 178.339 176.300 -0.201 0.000 1.067 64 M CA 1.287 56.490 55.300 -0.161 0.000 1.103 64 M CB -2.030 30.391 32.600 -0.298 0.000 1.402 64 M HN 0.985 nan 8.290 nan 0.000 0.444 65 G N 0.296 109.004 108.800 -0.153 0.000 2.402 65 G HA2 -0.074 3.885 3.960 -0.001 0.000 0.216 65 G HA3 -0.074 3.885 3.960 -0.001 0.000 0.216 65 G C 1.555 176.415 174.900 -0.066 0.000 1.162 65 G CA 1.200 46.229 45.100 -0.119 0.000 0.777 65 G HN 0.429 nan 8.290 nan 0.000 0.539 66 V N -0.324 119.566 119.914 -0.041 0.000 2.358 66 V HA -0.050 4.069 4.120 -0.001 0.000 0.246 66 V C 2.612 178.703 176.094 -0.004 0.000 1.047 66 V CA 1.251 63.541 62.300 -0.015 0.000 1.035 66 V CB -0.846 30.977 31.823 0.000 0.000 0.658 66 V HN 0.291 nan 8.190 nan 0.000 0.452 67 L N -0.258 120.963 121.223 -0.003 0.000 1.990 67 L HA -0.274 4.065 4.340 -0.001 0.000 0.213 67 L C 3.022 179.908 176.870 0.026 0.000 1.072 67 L CA 2.398 57.253 54.840 0.025 0.000 0.755 67 L CB -0.410 41.676 42.059 0.044 0.000 0.889 67 L HN 0.436 nan 8.230 nan 0.000 0.432 68 Q N -1.056 118.739 119.800 -0.007 0.000 2.061 68 Q HA -0.227 4.113 4.340 -0.001 0.000 0.204 68 Q C 2.094 178.102 176.000 0.013 0.000 0.984 68 Q CA 2.054 57.861 55.803 0.007 0.000 0.846 68 Q CB -0.152 28.556 28.738 -0.050 0.000 0.902 68 Q HN 0.457 nan 8.270 nan 0.000 0.421 69 V N -0.034 119.879 119.914 -0.001 0.000 2.548 69 V HA -0.171 3.948 4.120 -0.001 0.000 0.249 69 V C 2.211 178.314 176.094 0.014 0.000 1.055 69 V CA 1.041 63.344 62.300 0.005 0.000 1.065 69 V CB -0.315 31.506 31.823 -0.003 0.000 0.681 69 V HN 0.155 nan 8.190 nan 0.000 0.462 70 V N -0.422 119.503 119.914 0.018 0.000 2.295 70 V HA -0.200 3.919 4.120 -0.001 0.000 0.246 70 V C 2.648 178.761 176.094 0.031 0.000 1.049 70 V CA 1.651 63.966 62.300 0.024 0.000 1.024 70 V CB -0.648 31.193 31.823 0.030 0.000 0.648 70 V HN 0.403 nan 8.190 nan 0.000 0.447 71 K N 0.748 121.171 120.400 0.039 0.000 2.160 71 K HA -0.204 4.115 4.320 -0.001 0.000 0.206 71 K C 1.981 178.603 176.600 0.036 0.000 1.047 71 K CA 1.714 58.028 56.287 0.044 0.000 0.930 71 K CB -0.479 32.055 32.500 0.057 0.000 0.720 71 K HN 0.829 nan 8.250 nan 0.000 0.450 72 Q N -0.983 118.836 119.800 0.030 0.000 2.247 72 Q HA 0.156 4.495 4.340 -0.001 0.000 0.205 72 Q C 0.480 176.491 176.000 0.020 0.000 0.896 72 Q CA 0.278 56.096 55.803 0.025 0.000 0.950 72 Q CB 0.534 29.286 28.738 0.023 0.000 1.054 72 Q HN -0.100 nan 8.270 nan 0.000 0.482 73 S N -0.455 115.257 115.700 0.020 0.000 2.687 73 S HA 0.275 4.744 4.470 -0.001 0.000 0.247 73 S C -0.441 174.169 174.600 0.016 0.000 1.050 73 S CA -0.273 57.937 58.200 0.016 0.000 1.063 73 S CB 1.743 64.952 63.200 0.014 0.000 1.039 73 S HN 0.245 nan 8.310 nan 0.000 0.580 74 V N 1.380 121.305 119.914 0.019 0.000 3.120 74 V HA 0.355 4.474 4.120 -0.001 0.000 0.303 74 V C -1.023 175.084 176.094 0.022 0.000 1.238 74 V CA -0.535 61.776 62.300 0.018 0.000 1.008 74 V CB 2.403 34.237 31.823 0.019 0.000 1.064 74 V HN 0.211 nan 8.190 nan 0.000 0.434 75 Q N 3.390 123.201 119.800 0.018 0.000 2.392 75 Q HA 0.297 4.636 4.340 -0.001 0.000 0.219 75 Q C 0.633 176.648 176.000 0.024 0.000 0.895 75 Q CA 0.260 56.075 55.803 0.021 0.000 0.929 75 Q CB 0.687 29.434 28.738 0.016 0.000 1.077 75 Q HN 0.819 nan 8.270 nan 0.000 0.532 76 I N -0.289 120.293 120.570 0.019 0.000 2.882 76 I HA 0.248 4.418 4.170 -0.001 0.000 0.286 76 I C -2.331 173.811 176.117 0.042 0.000 1.139 76 I CA -2.452 58.858 61.300 0.017 0.000 1.379 76 I CB -0.192 37.805 38.000 -0.005 0.000 1.410 76 I HN -0.251 nan 8.210 nan 0.000 0.594 77 P HA 0.087 nan 4.420 nan 0.000 0.267 77 P C -0.824 176.571 177.300 0.157 0.000 1.200 77 P CA -0.096 63.085 63.100 0.136 0.000 0.772 77 P CB 0.595 32.407 31.700 0.187 0.000 0.855 78 V N 4.265 124.313 119.914 0.224 0.000 2.349 78 V HA 0.286 4.406 4.120 -0.001 0.000 0.284 78 V C -0.284 176.016 176.094 0.344 0.000 1.014 78 V CA -0.381 62.047 62.300 0.214 0.000 0.826 78 V CB 0.183 32.081 31.823 0.126 0.000 1.009 78 V HN 0.334 nan 8.190 nan 0.000 0.431 79 F N 3.650 123.625 119.950 0.042 0.000 2.375 79 F HA 0.612 5.138 4.527 -0.001 0.000 0.333 79 F C 0.333 176.173 175.800 0.066 0.000 1.104 79 F CA -0.774 57.260 58.000 0.055 0.000 1.149 79 F CB 1.786 40.821 39.000 0.059 0.000 1.190 79 F HN 0.148 nan 8.300 nan 0.000 0.533 80 V N 4.779 124.799 119.914 0.176 0.000 2.487 80 V HA 0.287 4.406 4.120 -0.001 0.000 0.298 80 V C -0.170 176.011 176.094 0.144 0.000 1.028 80 V CA -0.964 61.417 62.300 0.135 0.000 0.860 80 V CB 1.647 33.521 31.823 0.084 0.000 0.991 80 V HN 0.692 nan 8.190 nan 0.000 0.427 81 M N 6.651 126.344 119.600 0.155 0.000 2.219 81 M HA 0.408 4.887 4.480 -0.001 0.000 0.353 81 M C -0.724 175.664 176.300 0.147 0.000 1.304 81 M CA 0.493 55.899 55.300 0.177 0.000 1.115 81 M CB 0.265 32.971 32.600 0.176 0.000 1.664 81 M HN 0.415 nan 8.290 nan 0.000 0.459 82 I N 6.691 127.365 120.570 0.173 0.000 2.557 82 I HA 0.379 4.548 4.170 -0.001 0.000 0.277 82 I C -0.455 175.737 176.117 0.126 0.000 1.106 82 I CA 0.029 61.392 61.300 0.105 0.000 1.180 82 I CB -0.407 37.628 38.000 0.059 0.000 1.392 82 I HN 0.680 nan 8.210 nan 0.000 0.506 83 R N 6.565 127.139 120.500 0.123 0.000 2.473 83 R HA 0.350 4.689 4.340 -0.001 0.000 0.303 83 R C -2.045 174.284 176.300 0.048 0.000 1.002 83 R CA -1.222 54.968 56.100 0.150 0.000 0.884 83 R CB 2.929 33.382 30.300 0.255 0.000 1.173 83 R HN 0.103 nan 8.270 nan 0.000 0.464 84 P HA -0.034 nan 4.420 nan 0.000 0.245 84 P C -0.732 176.579 177.300 0.020 0.000 1.212 84 P CA 0.459 63.534 63.100 -0.041 0.000 0.774 84 P CB 0.375 31.998 31.700 -0.128 0.000 0.999 85 R N -3.923 116.614 120.500 0.062 0.000 3.012 85 R HA 0.533 4.872 4.340 -0.001 0.000 0.287 85 R C -0.215 176.104 176.300 0.032 0.000 0.990 85 R CA -0.876 55.251 56.100 0.044 0.000 0.839 85 R CB -0.536 29.787 30.300 0.040 0.000 1.317 85 R HN -0.150 nan 8.270 nan 0.000 0.518 86 G N -0.483 108.310 108.800 -0.012 0.000 2.611 86 G HA2 0.516 4.475 3.960 -0.001 0.000 0.273 86 G HA3 0.516 4.475 3.960 -0.001 0.000 0.273 86 G C 0.527 175.340 174.900 -0.145 0.000 1.305 86 G CA 0.078 45.138 45.100 -0.067 0.000 1.010 86 G HN 1.335 nan 8.290 nan 0.000 0.509 87 G N -0.302 108.367 108.800 -0.219 0.000 2.482 87 G HA2 0.126 4.086 3.960 -0.001 0.000 0.214 87 G HA3 0.126 4.086 3.960 -0.001 0.000 0.214 87 G C -0.051 174.515 174.900 -0.558 0.000 1.271 87 G CA 0.641 45.578 45.100 -0.271 0.000 0.944 87 G HN 1.342 nan 8.290 nan 0.000 0.568 88 D N -0.525 119.581 120.400 -0.489 0.000 2.380 88 D HA 0.534 5.174 4.640 -0.001 0.000 0.254 88 D C 0.455 176.165 176.300 -0.983 0.000 1.288 88 D CA -0.193 53.437 54.000 -0.616 0.000 1.008 88 D CB 0.088 40.731 40.800 -0.262 0.000 1.099 88 D HN 0.446 nan 8.370 nan 0.000 0.537 89 F N -1.299 118.459 119.950 -0.320 0.000 2.879 89 F HA 0.293 4.819 4.527 -0.001 0.000 0.354 89 F C -0.211 175.157 175.800 -0.721 0.000 1.291 89 F CA -0.666 56.934 58.000 -0.666 0.000 1.238 89 F CB 0.315 39.201 39.000 -0.189 0.000 1.005 89 F HN 0.025 nan 8.300 nan 0.000 0.508 90 L N 1.992 122.913 121.223 -0.504 0.000 2.335 90 L HA 0.413 4.752 4.340 -0.001 0.000 0.268 90 L C -1.070 175.671 176.870 -0.215 0.000 1.037 90 L CA -0.464 54.232 54.840 -0.239 0.000 0.895 90 L CB 0.519 42.515 42.059 -0.105 0.000 1.266 90 L HN 0.243 nan 8.230 nan 0.000 0.439 91 Y N 1.587 121.936 120.300 0.082 0.000 2.313 91 Y HA 0.206 4.755 4.550 -0.001 0.000 0.332 91 Y C 1.182 177.105 175.900 0.038 0.000 1.071 91 Y CA -0.637 57.496 58.100 0.054 0.000 1.169 91 Y CB 1.644 40.143 38.460 0.065 0.000 1.192 91 Y HN 0.585 nan 8.280 nan 0.000 0.487 92 S N 0.466 116.281 115.700 0.191 0.000 2.624 92 S HA 0.053 4.523 4.470 -0.001 0.000 0.263 92 S C 0.528 175.183 174.600 0.091 0.000 1.287 92 S CA -0.692 57.573 58.200 0.109 0.000 0.990 92 S CB 0.874 64.118 63.200 0.074 0.000 0.950 92 S HN 0.667 nan 8.310 nan 0.000 0.561 93 D N 0.580 121.015 120.400 0.058 0.000 2.182 93 D HA -0.065 4.575 4.640 -0.001 0.000 0.201 93 D C 2.003 178.316 176.300 0.022 0.000 0.986 93 D CA 1.267 55.289 54.000 0.038 0.000 0.847 93 D CB -0.221 40.595 40.800 0.027 0.000 0.942 93 D HN 0.548 nan 8.370 nan 0.000 0.467 94 R N 0.297 120.810 120.500 0.023 0.000 2.153 94 R HA 0.002 4.341 4.340 -0.001 0.000 0.218 94 R C 2.016 178.314 176.300 -0.004 0.000 1.072 94 R CA 0.686 56.791 56.100 0.008 0.000 0.990 94 R CB 0.089 30.395 30.300 0.011 0.000 0.889 94 R HN 0.304 nan 8.270 nan 0.000 0.452 95 E N 0.412 120.618 120.200 0.010 0.000 2.112 95 E HA -0.095 4.255 4.350 -0.001 0.000 0.190 95 E C 1.887 178.425 176.600 -0.103 0.000 0.979 95 E CA 0.736 57.118 56.400 -0.030 0.000 0.814 95 E CB 0.048 29.780 29.700 0.053 0.000 0.762 95 E HN 0.276 nan 8.360 nan 0.000 0.460 96 I N 1.511 122.054 120.570 -0.045 0.000 2.226 96 I HA -0.274 3.895 4.170 -0.001 0.000 0.245 96 I C 2.208 178.274 176.117 -0.085 0.000 1.100 96 I CA 1.281 62.538 61.300 -0.071 0.000 1.374 96 I CB -0.182 37.816 38.000 -0.003 0.000 1.057 96 I HN 0.097 nan 8.210 nan 0.000 0.413 97 E N 0.175 120.343 120.200 -0.053 0.000 2.085 97 E HA -0.199 4.151 4.350 -0.001 0.000 0.194 97 E C 2.335 178.898 176.600 -0.061 0.000 0.994 97 E CA 1.415 57.786 56.400 -0.049 0.000 0.801 97 E CB -0.057 29.626 29.700 -0.029 0.000 0.743 97 E HN 0.291 nan 8.360 nan 0.000 0.453 98 V N 1.042 120.915 119.914 -0.068 0.000 2.358 98 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 98 V C 2.253 178.288 176.094 -0.098 0.000 1.047 98 V CA 1.637 63.895 62.300 -0.070 0.000 1.035 98 V CB -0.352 31.431 31.823 -0.066 0.000 0.658 98 V HN 0.317 nan 8.190 nan 0.000 0.452 99 M N -0.628 118.881 119.600 -0.151 0.000 2.080 99 M HA -0.243 4.236 4.480 -0.001 0.000 0.260 99 M C 2.267 178.475 176.300 -0.155 0.000 1.068 99 M CA 2.008 57.194 55.300 -0.189 0.000 1.109 99 M CB -0.489 31.933 32.600 -0.297 0.000 1.342 99 M HN 0.220 nan 8.290 nan 0.000 0.405 100 K N 0.079 120.397 120.400 -0.137 0.000 2.097 100 K HA -0.075 4.244 4.320 -0.001 0.000 0.206 100 K C 2.102 178.655 176.600 -0.077 0.000 1.049 100 K CA 1.387 57.606 56.287 -0.114 0.000 0.933 100 K CB -0.273 32.172 32.500 -0.092 0.000 0.717 100 K HN 0.304 nan 8.250 nan 0.000 0.442 101 A N 1.840 124.624 122.820 -0.061 0.000 1.898 101 A HA -0.196 4.123 4.320 -0.001 0.000 0.216 101 A C 1.720 179.289 177.584 -0.025 0.000 1.181 101 A CA 1.742 53.757 52.037 -0.036 0.000 0.620 101 A CB -0.375 18.609 19.000 -0.026 0.000 0.819 101 A HN 0.156 nan 8.150 nan 0.000 0.442 102 D N 0.073 120.452 120.400 -0.034 0.000 2.144 102 D HA -0.121 4.519 4.640 -0.001 0.000 0.199 102 D C 1.983 178.274 176.300 -0.014 0.000 0.984 102 D CA 0.957 54.948 54.000 -0.015 0.000 0.834 102 D CB -0.207 40.577 40.800 -0.025 0.000 0.955 102 D HN 0.330 nan 8.370 nan 0.000 0.465 103 I N 1.212 121.754 120.570 -0.046 0.000 2.091 103 I HA -0.266 3.903 4.170 -0.001 0.000 0.239 103 I C 2.426 178.524 176.117 -0.032 0.000 1.061 103 I CA 1.231 62.503 61.300 -0.046 0.000 1.317 103 I CB -0.973 36.977 38.000 -0.085 0.000 1.031 103 I HN 0.038 nan 8.210 nan 0.000 0.401 104 R N 0.152 120.630 120.500 -0.038 0.000 2.103 104 R HA -0.175 4.164 4.340 -0.001 0.000 0.242 104 R C 2.162 178.443 176.300 -0.032 0.000 1.142 104 R CA 1.136 57.212 56.100 -0.039 0.000 0.960 104 R CB -0.317 29.959 30.300 -0.040 0.000 0.858 104 R HN 0.263 nan 8.270 nan 0.000 0.439 105 L N 0.132 121.362 121.223 0.012 0.000 2.109 105 L HA -0.005 4.335 4.340 -0.001 0.000 0.207 105 L C 2.479 179.427 176.870 0.130 0.000 1.086 105 L CA 1.562 56.451 54.840 0.083 0.000 0.760 105 L CB -1.475 40.688 42.059 0.173 0.000 0.910 105 L HN 0.177 nan 8.230 nan 0.000 0.437 106 A N -0.203 122.666 122.820 0.082 0.000 1.902 106 A HA -0.201 4.118 4.320 -0.001 0.000 0.217 106 A C 2.347 179.955 177.584 0.041 0.000 1.181 106 A CA 1.353 53.440 52.037 0.083 0.000 0.623 106 A CB -0.281 18.747 19.000 0.046 0.000 0.818 106 A HN 0.329 nan 8.150 nan 0.000 0.443 107 K N -0.416 119.977 120.400 -0.012 0.000 1.991 107 K HA -0.122 4.197 4.320 -0.001 0.000 0.212 107 K C 2.000 178.549 176.600 -0.084 0.000 1.049 107 K CA 1.390 57.649 56.287 -0.047 0.000 0.932 107 K CB -0.676 31.788 32.500 -0.061 0.000 0.717 107 K HN 0.468 nan 8.250 nan 0.000 0.441 108 L N 0.378 121.504 121.223 -0.161 0.000 2.034 108 L HA -0.256 4.084 4.340 -0.001 0.000 0.217 108 L C 1.856 178.489 176.870 -0.396 0.000 1.077 108 L CA 1.844 56.475 54.840 -0.349 0.000 0.769 108 L CB -0.224 41.486 42.059 -0.581 0.000 0.890 108 L HN 0.279 nan 8.230 nan 0.000 0.435 109 Y N -1.110 119.185 120.300 -0.007 0.000 2.461 109 Y HA 0.256 4.806 4.550 -0.001 0.000 0.277 109 Y C 1.459 177.360 175.900 0.002 0.000 1.182 109 Y CA 0.484 58.583 58.100 -0.002 0.000 1.276 109 Y CB 0.489 38.949 38.460 0.000 0.000 1.087 109 Y HN 0.299 nan 8.280 nan 0.000 0.519 110 G N -0.657 108.189 108.800 0.076 0.000 2.164 110 G HA2 -0.060 3.900 3.960 -0.001 0.000 0.154 110 G HA3 -0.060 3.900 3.960 -0.001 0.000 0.154 110 G C 0.277 175.202 174.900 0.042 0.000 1.014 110 G CA -0.471 44.659 45.100 0.050 0.000 0.683 110 G HN 0.514 nan 8.290 nan 0.000 0.500 111 A N 0.318 123.160 122.820 0.035 0.000 2.561 111 A HA 0.456 4.776 4.320 -0.001 0.000 0.234 111 A C 1.060 178.629 177.584 -0.026 0.000 1.055 111 A CA 1.113 53.158 52.037 0.014 0.000 0.756 111 A CB 0.259 19.253 19.000 -0.009 0.000 0.986 111 A HN 0.255 nan 8.150 nan 0.000 0.505 112 D N 0.922 121.310 120.400 -0.020 0.000 2.360 112 D HA 0.272 4.912 4.640 -0.001 0.000 0.210 112 D C 0.718 176.825 176.300 -0.321 0.000 1.047 112 D CA 1.328 55.304 54.000 -0.039 0.000 0.854 112 D CB 0.635 41.511 40.800 0.126 0.000 0.936 112 D HN 0.755 nan 8.370 nan 0.000 0.514 113 G N 0.141 108.573 108.800 -0.613 0.000 2.576 113 G HA2 0.559 4.519 3.960 -0.001 0.000 0.290 113 G HA3 0.559 4.519 3.960 -0.001 0.000 0.290 113 G C -1.851 172.642 174.900 -0.679 0.000 1.442 113 G CA -0.679 43.639 45.100 -1.303 0.000 0.792 113 G HN 0.009 nan 8.290 nan 0.000 0.491 114 L N -0.368 120.583 121.223 -0.454 0.000 2.388 114 L HA 0.784 5.123 4.340 -0.001 0.000 0.264 114 L C -0.668 176.242 176.870 0.067 0.000 0.998 114 L CA -1.209 53.586 54.840 -0.075 0.000 0.817 114 L CB 2.626 44.706 42.059 0.035 0.000 1.338 114 L HN 0.370 nan 8.230 nan 0.000 0.414 115 V N 2.298 122.306 119.914 0.157 0.000 2.577 115 V HA 0.660 4.779 4.120 -0.001 0.000 0.303 115 V C -0.764 175.382 176.094 0.087 0.000 1.042 115 V CA -0.561 61.800 62.300 0.101 0.000 0.872 115 V CB 1.435 33.368 31.823 0.183 0.000 0.998 115 V HN 0.674 nan 8.190 nan 0.000 0.423 116 F N 1.471 121.209 119.950 -0.353 0.000 2.877 116 F HA 1.019 5.545 4.527 -0.001 0.000 0.319 116 F C -0.204 174.787 175.800 -1.348 0.000 1.174 116 F CA -0.665 56.951 58.000 -0.641 0.000 0.903 116 F CB 1.614 40.492 39.000 -0.202 0.000 1.357 116 F HN 0.813 nan 8.300 nan 0.000 0.472 117 G N 0.018 108.398 108.800 -0.701 0.000 2.733 117 G HA2 0.768 4.727 3.960 -0.001 0.000 0.297 117 G HA3 0.768 4.727 3.960 -0.001 0.000 0.297 117 G C -2.463 172.462 174.900 0.042 0.000 1.452 117 G CA -0.340 44.148 45.100 -1.020 0.000 0.940 117 G HN 1.529 nan 8.290 nan 0.000 0.547 118 A N 1.599 124.544 122.820 0.208 0.000 2.408 118 A HA 0.843 5.162 4.320 -0.001 0.000 0.295 118 A C -0.840 176.952 177.584 0.346 0.000 1.040 118 A CA -0.501 51.766 52.037 0.384 0.000 0.707 118 A CB 1.141 20.418 19.000 0.462 0.000 1.235 118 A HN 0.798 nan 8.150 nan 0.000 0.418 119 L N 1.463 122.834 121.223 0.248 0.000 2.333 119 L HA 0.620 4.960 4.340 -0.001 0.000 0.269 119 L C 0.345 177.306 176.870 0.151 0.000 1.010 119 L CA -0.850 54.117 54.840 0.212 0.000 0.818 119 L CB 2.342 44.520 42.059 0.199 0.000 1.306 119 L HN 0.745 nan 8.230 nan 0.000 0.430 120 T N -1.195 113.444 114.554 0.142 0.000 2.847 120 T HA 0.088 4.437 4.350 -0.001 0.000 0.279 120 T C 1.120 175.859 174.700 0.064 0.000 0.984 120 T CA -0.618 61.535 62.100 0.090 0.000 0.988 120 T CB 0.943 69.851 68.868 0.066 0.000 1.040 120 T HN 0.713 nan 8.240 nan 0.000 0.528 121 E N 0.620 120.837 120.200 0.028 0.000 2.333 121 E HA -0.162 4.188 4.350 -0.001 0.000 0.198 121 E C 0.411 177.019 176.600 0.012 0.000 1.007 121 E CA 0.971 57.379 56.400 0.014 0.000 0.845 121 E CB -0.105 29.595 29.700 0.000 0.000 0.766 121 E HN 0.486 nan 8.360 nan 0.000 0.507 122 D N 0.369 120.768 120.400 -0.001 0.000 2.339 122 D HA 0.075 4.714 4.640 -0.001 0.000 0.217 122 D C 1.016 177.409 176.300 0.155 0.000 1.050 122 D CA 0.738 54.738 54.000 -0.001 0.000 0.856 122 D CB 0.735 41.418 40.800 -0.194 0.000 0.922 122 D HN 0.385 nan 8.370 nan 0.000 0.518 123 G N 1.370 110.271 108.800 0.167 0.000 2.149 123 G HA2 -0.234 3.725 3.960 -0.001 0.000 0.235 123 G HA3 -0.234 3.725 3.960 -0.001 0.000 0.235 123 G C -0.205 174.879 174.900 0.307 0.000 1.018 123 G CA -0.215 45.005 45.100 0.199 0.000 0.728 123 G HN 0.362 nan 8.290 nan 0.000 0.508 124 H N -0.636 118.465 119.070 0.052 0.000 2.499 124 H HA 0.606 5.161 4.556 -0.001 0.000 0.340 124 H C 1.034 176.397 175.328 0.058 0.000 1.148 124 H CA -0.671 55.398 56.048 0.035 0.000 1.215 124 H CB 1.247 31.030 29.762 0.036 0.000 1.529 124 H HN 0.617 nan 8.280 nan 0.000 0.510 125 I N 0.048 120.686 120.570 0.114 0.000 2.752 125 I HA 0.033 4.202 4.170 -0.001 0.000 0.287 125 I C 0.321 176.555 176.117 0.196 0.000 1.188 125 I CA 0.062 61.447 61.300 0.142 0.000 1.427 125 I CB 0.544 38.521 38.000 -0.038 0.000 1.365 125 I HN 0.428 nan 8.210 nan 0.000 0.585 126 D N 5.227 125.776 120.400 0.250 0.000 2.494 126 D HA 0.121 4.760 4.640 -0.001 0.000 0.217 126 D C 0.775 177.210 176.300 0.224 0.000 1.153 126 D CA -0.266 53.865 54.000 0.219 0.000 0.954 126 D CB 0.787 41.721 40.800 0.223 0.000 1.034 126 D HN 0.603 nan 8.370 nan 0.000 0.518 127 K N 1.759 122.266 120.400 0.179 0.000 2.015 127 K HA -0.225 4.094 4.320 -0.001 0.000 0.216 127 K C 1.724 178.421 176.600 0.163 0.000 1.052 127 K CA 1.467 57.855 56.287 0.167 0.000 0.937 127 K CB -0.134 32.438 32.500 0.119 0.000 0.719 127 K HN 0.444 nan 8.250 nan 0.000 0.446 128 E N 0.494 120.771 120.200 0.128 0.000 2.086 128 E HA -0.244 4.106 4.350 -0.001 0.000 0.200 128 E C 1.998 178.668 176.600 0.117 0.000 1.012 128 E CA 1.355 57.818 56.400 0.104 0.000 0.812 128 E CB -0.115 29.635 29.700 0.083 0.000 0.743 128 E HN 0.278 nan 8.360 nan 0.000 0.453 129 L N 0.014 121.327 121.223 0.150 0.000 2.072 129 L HA -0.169 4.170 4.340 -0.001 0.000 0.205 129 L C 2.625 179.612 176.870 0.196 0.000 1.079 129 L CA 0.810 55.741 54.840 0.153 0.000 0.752 129 L CB -0.131 42.041 42.059 0.190 0.000 0.906 129 L HN 0.380 nan 8.230 nan 0.000 0.436 130 C N -0.421 119.073 119.300 0.323 0.000 2.413 130 C HA -0.206 4.253 4.460 -0.001 0.000 0.277 130 C C 2.817 177.980 174.990 0.288 0.000 1.265 130 C CA 0.745 60.058 59.018 0.492 0.000 1.752 130 C CB -0.663 27.462 27.740 0.641 0.000 1.998 130 C HN 0.497 nan 8.230 nan 0.000 0.489 131 M N 1.263 120.971 119.600 0.179 0.000 2.067 131 M HA -0.142 4.337 4.480 -0.001 0.000 0.260 131 M C 2.479 178.810 176.300 0.051 0.000 1.069 131 M CA 2.367 57.722 55.300 0.092 0.000 1.117 131 M CB -0.809 31.835 32.600 0.074 0.000 1.334 131 M HN 0.610 nan 8.290 nan 0.000 0.407 132 S N 0.453 116.178 115.700 0.042 0.000 2.406 132 S HA -0.025 4.444 4.470 -0.001 0.000 0.228 132 S C 1.813 176.386 174.600 -0.044 0.000 1.020 132 S CA 0.718 58.918 58.200 -0.000 0.000 0.965 132 S CB -0.778 62.421 63.200 -0.001 0.000 0.798 132 S HN 0.424 nan 8.310 nan 0.000 0.488 133 L N 0.530 121.707 121.223 -0.076 0.000 2.072 133 L HA 0.031 4.371 4.340 -0.001 0.000 0.205 133 L C 2.964 179.771 176.870 -0.106 0.000 1.079 133 L CA 1.192 55.892 54.840 -0.233 0.000 0.752 133 L CB -0.598 41.070 42.059 -0.652 0.000 0.906 133 L HN 0.300 nan 8.230 nan 0.000 0.436 134 M N -0.396 119.233 119.600 0.049 0.000 2.149 134 M HA -0.208 4.271 4.480 -0.001 0.000 0.261 134 M C 2.490 178.773 176.300 -0.028 0.000 1.064 134 M CA 1.870 57.184 55.300 0.024 0.000 1.102 134 M CB -0.694 31.860 32.600 -0.076 0.000 1.369 134 M HN 0.345 nan 8.290 nan 0.000 0.408 135 A N 0.175 122.977 122.820 -0.030 0.000 2.015 135 A HA -0.075 4.244 4.320 -0.001 0.000 0.219 135 A C 1.959 179.519 177.584 -0.040 0.000 1.163 135 A CA 1.214 53.231 52.037 -0.034 0.000 0.646 135 A CB -0.658 18.327 19.000 -0.026 0.000 0.806 135 A HN 0.508 nan 8.150 nan 0.000 0.448 136 I N -1.548 118.992 120.570 -0.050 0.000 3.228 136 I HA -0.113 4.057 4.170 -0.001 0.000 0.279 136 I C 1.898 177.984 176.117 -0.052 0.000 1.221 136 I CA 0.176 61.442 61.300 -0.056 0.000 1.458 136 I CB -0.038 37.918 38.000 -0.074 0.000 1.105 136 I HN 0.305 nan 8.210 nan 0.000 0.445 137 C N 0.486 119.762 119.300 -0.041 0.000 2.475 137 C HA 0.079 4.538 4.460 -0.001 0.000 0.279 137 C C 1.423 176.388 174.990 -0.043 0.000 1.322 137 C CA -0.360 58.642 59.018 -0.027 0.000 1.734 137 C CB -0.935 26.824 27.740 0.031 0.000 2.005 137 C HN 0.302 nan 8.230 nan 0.000 0.495 138 R N 2.050 122.523 120.500 -0.045 0.000 2.638 138 R HA 0.055 4.394 4.340 -0.001 0.000 0.268 138 R C -1.279 174.994 176.300 -0.046 0.000 1.006 138 R CA -1.549 54.522 56.100 -0.049 0.000 1.088 138 R CB -0.624 29.649 30.300 -0.046 0.000 0.950 138 R HN 0.337 nan 8.270 nan 0.000 0.419 139 P HA 0.001 nan 4.420 nan 0.000 0.241 139 P C 0.103 177.371 177.300 -0.053 0.000 1.191 139 P CA 0.402 63.476 63.100 -0.043 0.000 0.771 139 P CB 0.436 32.115 31.700 -0.035 0.000 0.929 140 L N 2.578 123.758 121.223 -0.071 0.000 2.456 140 L HA 0.178 4.517 4.340 -0.001 0.000 0.272 140 L C -1.713 175.086 176.870 -0.118 0.000 1.189 140 L CA -1.899 52.875 54.840 -0.109 0.000 0.846 140 L CB -0.423 41.550 42.059 -0.145 0.000 1.111 140 L HN -0.092 nan 8.230 nan 0.000 0.475 141 P HA 0.075 nan 4.420 nan 0.000 0.269 141 P C -0.879 176.346 177.300 -0.124 0.000 1.209 141 P CA -0.113 62.940 63.100 -0.079 0.000 0.776 141 P CB 1.051 32.772 31.700 0.036 0.000 0.876 142 V N 2.043 121.953 119.914 -0.007 0.000 2.531 142 V HA 0.373 4.492 4.120 -0.001 0.000 0.301 142 V C 0.464 176.680 176.094 0.203 0.000 1.034 142 V CA -0.483 61.841 62.300 0.041 0.000 0.865 142 V CB 1.773 33.583 31.823 -0.022 0.000 0.995 142 V HN 0.728 nan 8.190 nan 0.000 0.424 143 T N 3.675 118.341 114.554 0.187 0.000 2.795 143 T HA 0.599 4.948 4.350 -0.001 0.000 0.282 143 T C -0.766 173.898 174.700 -0.061 0.000 0.980 143 T CA -0.344 61.850 62.100 0.156 0.000 1.012 143 T CB 0.748 69.713 68.868 0.162 0.000 0.936 143 T HN 0.372 nan 8.240 nan 0.000 0.457 144 F N 6.837 126.550 119.950 -0.394 0.000 2.445 144 F HA 0.363 4.889 4.527 -0.001 0.000 0.359 144 F C 0.965 176.534 175.800 -0.385 0.000 1.101 144 F CA -0.353 57.197 58.000 -0.750 0.000 1.177 144 F CB 0.473 38.704 39.000 -1.282 0.000 1.110 144 F HN 0.915 nan 8.300 nan 0.000 0.522 145 H N 4.197 122.990 119.070 -0.461 0.000 2.560 145 H HA 0.434 4.990 4.556 -0.001 0.000 0.266 145 H C 0.927 176.149 175.328 -0.176 0.000 1.585 145 H CA -0.651 55.245 56.048 -0.252 0.000 1.570 145 H CB 0.035 29.672 29.762 -0.208 0.000 1.687 145 H HN 0.478 nan 8.280 nan 0.000 0.837 146 R N -0.375 120.103 120.500 -0.035 0.000 2.328 146 R HA 0.034 4.373 4.340 -0.001 0.000 0.207 146 R C 1.877 178.080 176.300 -0.160 0.000 1.056 146 R CA 0.745 56.807 56.100 -0.062 0.000 1.016 146 R CB -0.828 29.421 30.300 -0.085 0.000 0.872 146 R HN 0.714 nan 8.270 nan 0.000 0.471 147 A N 0.773 123.295 122.820 -0.497 0.000 2.084 147 A HA -0.218 4.101 4.320 -0.001 0.000 0.221 147 A C 1.827 179.371 177.584 -0.067 0.000 1.161 147 A CA 1.061 52.594 52.037 -0.839 0.000 0.653 147 A CB -0.663 17.674 19.000 -1.105 0.000 0.802 147 A HN 0.361 nan 8.150 nan 0.000 0.457 148 F N 1.007 120.993 119.950 0.061 0.000 2.234 148 F HA -0.136 4.391 4.527 -0.001 0.000 0.299 148 F C 1.507 177.310 175.800 0.005 0.000 1.087 148 F CA 1.793 59.847 58.000 0.089 0.000 1.340 148 F CB -0.014 39.027 39.000 0.070 0.000 1.031 148 F HN 0.244 nan 8.300 nan 0.000 0.500 149 D N -0.191 120.245 120.400 0.061 0.000 2.312 149 D HA -0.084 4.555 4.640 -0.001 0.000 0.211 149 D C 1.764 178.026 176.300 -0.064 0.000 0.964 149 D CA 0.789 54.781 54.000 -0.013 0.000 0.877 149 D CB -0.055 40.779 40.800 0.057 0.000 0.924 149 D HN 0.304 nan 8.370 nan 0.000 0.515 150 M N 0.538 120.113 119.600 -0.042 0.000 2.453 150 M HA 0.122 4.601 4.480 -0.001 0.000 0.239 150 M C 0.321 176.597 176.300 -0.040 0.000 1.151 150 M CA -0.315 54.985 55.300 0.001 0.000 0.989 150 M CB -0.042 32.632 32.600 0.123 0.000 1.548 150 M HN -0.303 nan 8.290 nan 0.000 0.479 151 V N 0.575 120.400 119.914 -0.148 0.000 2.732 151 V HA 0.003 4.122 4.120 -0.001 0.000 0.297 151 V C 1.750 177.796 176.094 -0.080 0.000 1.060 151 V CA 0.004 62.211 62.300 -0.155 0.000 1.038 151 V CB 1.502 33.094 31.823 -0.384 0.000 1.003 151 V HN 0.382 nan 8.190 nan 0.000 0.481 152 H N 2.305 121.315 119.070 -0.099 0.000 2.307 152 H HA 0.036 4.592 4.556 -0.001 0.000 0.303 152 H C 0.770 176.023 175.328 -0.125 0.000 1.073 152 H CA 1.577 57.586 56.048 -0.065 0.000 1.338 152 H CB 0.307 30.092 29.762 0.039 0.000 1.389 152 H HN 0.628 nan 8.280 nan 0.000 0.503 153 D N 0.758 121.106 120.400 -0.087 0.000 2.477 153 D HA 0.119 4.758 4.640 -0.001 0.000 0.239 153 D C -1.752 174.419 176.300 -0.215 0.000 1.102 153 D CA -2.089 51.802 54.000 -0.180 0.000 0.901 153 D CB 1.418 42.062 40.800 -0.259 0.000 1.026 153 D HN 0.169 nan 8.370 nan 0.000 0.515 154 P HA -0.130 nan 4.420 nan 0.000 0.217 154 P C 1.755 179.033 177.300 -0.038 0.000 1.151 154 P CA 0.772 63.706 63.100 -0.278 0.000 0.828 154 P CB 0.279 31.833 31.700 -0.243 0.000 0.788 155 M N -0.285 119.301 119.600 -0.024 0.000 2.117 155 M HA -0.074 4.405 4.480 -0.001 0.000 0.262 155 M C 2.303 178.594 176.300 -0.016 0.000 1.065 155 M CA 1.921 57.225 55.300 0.007 0.000 1.114 155 M CB -1.859 30.736 32.600 -0.009 0.000 1.361 155 M HN -0.069 nan 8.290 nan 0.000 0.408 156 A N 0.478 123.257 122.820 -0.068 0.000 1.898 156 A HA 0.091 4.410 4.320 -0.001 0.000 0.216 156 A C 2.508 180.041 177.584 -0.084 0.000 1.181 156 A CA 1.862 53.847 52.037 -0.087 0.000 0.620 156 A CB -0.884 18.030 19.000 -0.143 0.000 0.819 156 A HN 0.464 nan 8.150 nan 0.000 0.442 157 A N -0.227 122.528 122.820 -0.109 0.000 1.892 157 A HA -0.145 4.174 4.320 -0.001 0.000 0.218 157 A C 2.148 179.757 177.584 0.042 0.000 1.188 157 A CA 1.875 53.865 52.037 -0.078 0.000 0.631 157 A CB -0.774 18.110 19.000 -0.193 0.000 0.822 157 A HN 0.681 nan 8.150 nan 0.000 0.447 158 L N -0.407 120.910 121.223 0.157 0.000 2.043 158 L HA -0.205 4.135 4.340 -0.001 0.000 0.212 158 L C 2.310 179.165 176.870 -0.025 0.000 1.075 158 L CA 2.727 57.592 54.840 0.041 0.000 0.752 158 L CB -0.549 41.541 42.059 0.051 0.000 0.891 158 L HN 0.459 nan 8.230 nan 0.000 0.432 159 E N -0.864 119.328 120.200 -0.013 0.000 2.038 159 E HA -0.203 4.147 4.350 -0.001 0.000 0.195 159 E C 2.135 178.726 176.600 -0.015 0.000 1.000 159 E CA 2.089 58.479 56.400 -0.016 0.000 0.803 159 E CB -0.573 29.117 29.700 -0.016 0.000 0.750 159 E HN 0.506 nan 8.360 nan 0.000 0.448 160 T N 0.878 115.417 114.554 -0.025 0.000 2.759 160 T HA -0.150 4.199 4.350 -0.001 0.000 0.269 160 T C 1.862 176.564 174.700 0.004 0.000 1.042 160 T CA 1.253 63.347 62.100 -0.010 0.000 1.140 160 T CB -0.271 68.584 68.868 -0.023 0.000 0.864 160 T HN 0.104 nan 8.240 nan 0.000 0.455 161 L N 0.538 121.722 121.223 -0.065 0.000 2.046 161 L HA -0.114 4.225 4.340 -0.001 0.000 0.208 161 L C 2.342 179.281 176.870 0.116 0.000 1.077 161 L CA 1.058 55.876 54.840 -0.038 0.000 0.747 161 L CB -0.684 41.181 42.059 -0.322 0.000 0.896 161 L HN 0.323 nan 8.230 nan 0.000 0.432 162 L N -2.131 119.113 121.223 0.036 0.000 2.095 162 L HA -0.051 4.289 4.340 -0.001 0.000 0.204 162 L C 2.634 179.530 176.870 0.043 0.000 1.080 162 L CA 1.849 56.715 54.840 0.044 0.000 0.759 162 L CB -2.337 39.728 42.059 0.011 0.000 0.914 162 L HN 0.217 nan 8.230 nan 0.000 0.439 163 T N -1.600 112.974 114.554 0.034 0.000 2.778 163 T HA -0.186 4.163 4.350 -0.001 0.000 0.269 163 T C 1.853 176.575 174.700 0.038 0.000 1.050 163 T CA 1.818 63.935 62.100 0.030 0.000 1.137 163 T CB -0.870 68.015 68.868 0.027 0.000 0.860 163 T HN 0.392 nan 8.240 nan 0.000 0.468 164 L N 0.404 121.671 121.223 0.072 0.000 2.418 164 L HA 0.318 4.657 4.340 -0.001 0.000 0.218 164 L C 2.167 179.020 176.870 -0.030 0.000 1.125 164 L CA 0.620 55.496 54.840 0.061 0.000 0.835 164 L CB -0.456 41.712 42.059 0.180 0.000 0.953 164 L HN 0.644 nan 8.230 nan 0.000 0.454 165 G N -0.507 108.299 108.800 0.011 0.000 2.131 165 G HA2 -0.280 3.679 3.960 -0.001 0.000 0.223 165 G HA3 -0.280 3.679 3.960 -0.001 0.000 0.223 165 G C 0.097 174.958 174.900 -0.065 0.000 0.990 165 G CA -0.604 44.473 45.100 -0.037 0.000 0.671 165 G HN 0.123 nan 8.290 nan 0.000 0.521 166 F N 1.127 121.066 119.950 -0.020 0.000 2.578 166 F HA 0.372 4.899 4.527 -0.001 0.000 0.381 166 F C 1.697 177.482 175.800 -0.026 0.000 1.069 166 F CA 0.357 58.340 58.000 -0.029 0.000 1.231 166 F CB 0.728 39.698 39.000 -0.051 0.000 1.086 166 F HN 0.084 nan 8.300 nan 0.000 0.564 167 E N 1.856 122.146 120.200 0.150 0.000 2.153 167 E HA -0.065 4.285 4.350 -0.001 0.000 0.194 167 E C 0.141 176.799 176.600 0.097 0.000 0.988 167 E CA 1.276 57.739 56.400 0.106 0.000 0.811 167 E CB 0.136 29.900 29.700 0.106 0.000 0.746 167 E HN 0.470 nan 8.360 nan 0.000 0.466 168 R N -0.982 119.592 120.500 0.124 0.000 2.707 168 R HA 0.580 4.919 4.340 -0.001 0.000 0.272 168 R C -1.531 174.762 176.300 -0.012 0.000 1.011 168 R CA -0.745 55.386 56.100 0.053 0.000 0.893 168 R CB 2.543 32.891 30.300 0.081 0.000 1.233 168 R HN -0.191 nan 8.270 nan 0.000 0.464 169 V N 2.087 121.937 119.914 -0.108 0.000 2.709 169 V HA 0.458 4.578 4.120 -0.001 0.000 0.308 169 V C -0.603 175.395 176.094 -0.160 0.000 1.062 169 V CA -0.923 61.249 62.300 -0.213 0.000 0.901 169 V CB 2.225 33.752 31.823 -0.494 0.000 1.003 169 V HN 0.558 nan 8.190 nan 0.000 0.425 170 L N 3.449 124.607 121.223 -0.108 0.000 2.287 170 L HA 0.822 5.161 4.340 -0.001 0.000 0.287 170 L C -0.347 176.496 176.870 -0.045 0.000 1.022 170 L CA 0.282 55.071 54.840 -0.085 0.000 0.814 170 L CB 1.684 43.674 42.059 -0.116 0.000 1.217 170 L HN 0.945 nan 8.230 nan 0.000 0.420 171 T N 0.920 115.462 114.554 -0.019 0.000 2.932 171 T HA 0.281 4.630 4.350 -0.001 0.000 0.318 171 T C 0.115 174.856 174.700 0.069 0.000 1.265 171 T CA -0.198 61.946 62.100 0.072 0.000 1.036 171 T CB 1.534 70.470 68.868 0.114 0.000 1.209 171 T HN 0.622 nan 8.240 nan 0.000 0.484 172 S N 1.643 117.396 115.700 0.088 0.000 2.588 172 S HA 0.474 4.943 4.470 -0.001 0.000 0.245 172 S C 1.417 176.061 174.600 0.074 0.000 1.021 172 S CA 0.259 58.500 58.200 0.067 0.000 1.006 172 S CB -0.105 63.127 63.200 0.054 0.000 0.830 172 S HN 1.979 nan 8.310 nan 0.000 0.468 173 G N 0.529 109.396 108.800 0.111 0.000 2.273 173 G HA2 -0.312 3.647 3.960 -0.001 0.000 0.280 173 G HA3 -0.312 3.647 3.960 -0.001 0.000 0.280 173 G C 0.608 175.548 174.900 0.067 0.000 1.047 173 G CA -0.346 44.817 45.100 0.105 0.000 0.869 173 G HN 1.382 nan 8.290 nan 0.000 0.502 174 C N -1.394 117.942 119.300 0.061 0.000 4.397 174 C HA -0.104 4.355 4.460 -0.001 0.000 0.291 174 C C 0.720 175.716 174.990 0.010 0.000 1.408 174 C CA 1.128 60.149 59.018 0.006 0.000 1.971 174 C CB -2.238 25.476 27.740 -0.043 0.000 1.258 174 C HN 0.924 nan 8.230 nan 0.000 0.795 175 D N -1.145 119.270 120.400 0.025 0.000 2.714 175 D HA 0.492 5.132 4.640 -0.001 0.000 0.278 175 D C 1.061 177.375 176.300 0.023 0.000 1.102 175 D CA 0.349 54.360 54.000 0.019 0.000 1.108 175 D CB 1.190 42.001 40.800 0.018 0.000 1.444 175 D HN 0.168 nan 8.370 nan 0.000 0.568 176 S N -0.871 114.840 115.700 0.018 0.000 2.481 176 S HA 0.079 4.548 4.470 -0.001 0.000 0.231 176 S C 0.666 175.280 174.600 0.023 0.000 0.996 176 S CA 1.052 59.264 58.200 0.019 0.000 0.942 176 S CB -0.310 62.898 63.200 0.013 0.000 0.768 176 S HN 0.525 nan 8.310 nan 0.000 0.520 177 S N -1.713 114.002 115.700 0.025 0.000 2.615 177 S HA 0.732 5.201 4.470 -0.001 0.000 0.268 177 S C 0.623 175.240 174.600 0.028 0.000 1.146 177 S CA -0.399 57.818 58.200 0.028 0.000 0.818 177 S CB 0.692 63.905 63.200 0.022 0.000 1.111 177 S HN 0.570 nan 8.310 nan 0.000 0.465 178 A N 0.814 123.653 122.820 0.032 0.000 1.883 178 A HA 0.029 4.348 4.320 -0.001 0.000 0.217 178 A C 2.091 179.684 177.584 0.014 0.000 1.186 178 A CA 1.944 53.999 52.037 0.029 0.000 0.624 178 A CB -1.222 17.798 19.000 0.034 0.000 0.822 178 A HN 1.286 nan 8.150 nan 0.000 0.444 179 L N -0.036 121.189 121.223 0.004 0.000 2.042 179 L HA -0.187 4.152 4.340 -0.001 0.000 0.210 179 L C 2.230 179.101 176.870 0.002 0.000 1.076 179 L CA 2.383 57.220 54.840 -0.005 0.000 0.749 179 L CB -0.560 41.492 42.059 -0.012 0.000 0.893 179 L HN 0.428 nan 8.230 nan 0.000 0.432 180 E N -0.538 119.666 120.200 0.007 0.000 2.107 180 E HA -0.077 4.272 4.350 -0.001 0.000 0.191 180 E C 1.919 178.527 176.600 0.013 0.000 0.982 180 E CA 1.141 57.546 56.400 0.008 0.000 0.809 180 E CB -0.372 29.334 29.700 0.010 0.000 0.756 180 E HN 0.633 nan 8.360 nan 0.000 0.459 181 G N 0.762 109.574 108.800 0.019 0.000 2.985 181 G HA2 -0.048 3.911 3.960 -0.001 0.000 0.209 181 G HA3 -0.048 3.911 3.960 -0.001 0.000 0.209 181 G C 1.438 176.354 174.900 0.027 0.000 1.165 181 G CA -0.226 44.890 45.100 0.027 0.000 0.776 181 G HN 0.077 nan 8.290 nan 0.000 0.541 182 L N 1.604 122.837 121.223 0.018 0.000 2.010 182 L HA -0.079 4.261 4.340 -0.001 0.000 0.219 182 L C 0.157 177.038 176.870 0.017 0.000 1.077 182 L CA 2.244 57.092 54.840 0.014 0.000 0.773 182 L CB -0.916 41.145 42.059 0.003 0.000 0.892 182 L HN 0.106 nan 8.230 nan 0.000 0.436 183 P HA -0.158 nan 4.420 nan 0.000 0.218 183 P C 1.870 179.184 177.300 0.022 0.000 1.148 183 P CA 1.043 64.153 63.100 0.015 0.000 0.822 183 P CB -0.040 31.667 31.700 0.012 0.000 0.784 184 L N -1.071 120.170 121.223 0.030 0.000 2.109 184 L HA -0.032 4.308 4.340 -0.001 0.000 0.207 184 L C 2.093 178.994 176.870 0.053 0.000 1.086 184 L CA 1.467 56.332 54.840 0.042 0.000 0.760 184 L CB -1.041 41.047 42.059 0.048 0.000 0.910 184 L HN -0.157 nan 8.230 nan 0.000 0.437 185 I N -0.282 120.318 120.570 0.050 0.000 2.163 185 I HA -0.322 3.847 4.170 -0.001 0.000 0.243 185 I C 2.613 178.750 176.117 0.032 0.000 1.085 185 I CA 1.437 62.764 61.300 0.045 0.000 1.347 185 I CB -0.555 37.468 38.000 0.039 0.000 1.044 185 I HN 0.290 nan 8.210 nan 0.000 0.408 186 K N 1.309 121.725 120.400 0.027 0.000 2.044 186 K HA -0.208 4.111 4.320 -0.001 0.000 0.210 186 K C 2.260 178.873 176.600 0.021 0.000 1.049 186 K CA 1.773 58.073 56.287 0.022 0.000 0.927 186 K CB -0.167 32.343 32.500 0.018 0.000 0.713 186 K HN 0.304 nan 8.250 nan 0.000 0.443 187 R N 0.242 120.756 120.500 0.023 0.000 2.120 187 R HA -0.045 4.294 4.340 -0.001 0.000 0.234 187 R C 2.527 178.840 176.300 0.022 0.000 1.123 187 R CA 0.940 57.053 56.100 0.021 0.000 0.975 187 R CB -0.216 30.097 30.300 0.021 0.000 0.866 187 R HN 0.199 nan 8.270 nan 0.000 0.446 188 L N 0.411 121.652 121.223 0.030 0.000 2.027 188 L HA -0.166 4.173 4.340 -0.001 0.000 0.206 188 L C 2.370 179.241 176.870 0.002 0.000 1.074 188 L CA 0.948 55.803 54.840 0.024 0.000 0.745 188 L CB -0.367 41.713 42.059 0.035 0.000 0.898 188 L HN 0.167 nan 8.230 nan 0.000 0.433 189 I N 0.186 120.758 120.570 0.004 0.000 2.194 189 I HA -0.321 3.848 4.170 -0.001 0.000 0.246 189 I C 2.395 178.515 176.117 0.005 0.000 1.093 189 I CA 1.761 63.063 61.300 0.004 0.000 1.355 189 I CB -0.838 37.173 38.000 0.017 0.000 1.046 189 I HN 0.405 nan 8.210 nan 0.000 0.413 190 E N 0.243 120.449 120.200 0.009 0.000 2.077 190 E HA -0.272 4.077 4.350 -0.001 0.000 0.193 190 E C 2.188 178.790 176.600 0.003 0.000 0.989 190 E CA 1.049 57.453 56.400 0.007 0.000 0.800 190 E CB -0.186 29.519 29.700 0.009 0.000 0.746 190 E HN 0.493 nan 8.360 nan 0.000 0.452 191 Q N 0.259 120.061 119.800 0.003 0.000 2.170 191 Q HA -0.156 4.183 4.340 -0.001 0.000 0.203 191 Q C 2.052 178.049 176.000 -0.005 0.000 0.976 191 Q CA 1.224 57.027 55.803 0.001 0.000 0.858 191 Q CB -0.029 28.711 28.738 0.004 0.000 0.907 191 Q HN 0.249 nan 8.270 nan 0.000 0.433 192 A N 0.928 123.742 122.820 -0.009 0.000 1.897 192 A HA -0.115 4.204 4.320 -0.001 0.000 0.215 192 A C 0.811 178.390 177.584 -0.009 0.000 1.181 192 A CA 1.272 53.300 52.037 -0.016 0.000 0.620 192 A CB -0.104 18.881 19.000 -0.026 0.000 0.821 192 A HN 0.462 nan 8.150 nan 0.000 0.443 193 K N -2.385 118.012 120.400 -0.005 0.000 3.096 193 K HA -0.195 4.124 4.320 -0.001 0.000 0.266 193 K C 0.783 177.381 176.600 -0.003 0.000 1.043 193 K CA 0.525 56.811 56.287 -0.003 0.000 0.758 193 K CB -2.145 30.353 32.500 -0.002 0.000 1.260 193 K HN 1.593 nan 8.250 nan 0.000 0.481 194 G N -0.435 108.363 108.800 -0.003 0.000 2.220 194 G HA2 -0.440 3.519 3.960 -0.001 0.000 0.269 194 G HA3 -0.440 3.519 3.960 -0.001 0.000 0.269 194 G C 0.931 175.829 174.900 -0.002 0.000 0.977 194 G CA 0.962 46.061 45.100 -0.002 0.000 0.634 194 G HN 0.460 nan 8.290 nan 0.000 0.539 195 R N -0.486 120.012 120.500 -0.003 0.000 2.120 195 R HA 0.343 4.682 4.340 -0.001 0.000 0.234 195 R C 1.375 177.675 176.300 0.001 0.000 1.123 195 R CA 1.432 57.532 56.100 -0.001 0.000 0.975 195 R CB 0.167 30.466 30.300 -0.002 0.000 0.866 195 R HN 0.597 nan 8.270 nan 0.000 0.446 196 I N -0.142 120.424 120.570 -0.007 0.000 2.619 196 I HA 0.185 4.354 4.170 -0.001 0.000 0.292 196 I C -1.121 174.985 176.117 -0.018 0.000 1.100 196 I CA -1.120 60.174 61.300 -0.010 0.000 1.043 196 I CB 2.100 40.081 38.000 -0.031 0.000 1.239 196 I HN -0.302 nan 8.210 nan 0.000 0.420 197 V N 7.766 127.676 119.914 -0.007 0.000 2.370 197 V HA 0.115 4.234 4.120 -0.001 0.000 0.257 197 V C 0.132 176.204 176.094 -0.037 0.000 1.064 197 V CA -0.387 61.908 62.300 -0.007 0.000 0.975 197 V CB 0.590 32.419 31.823 0.010 0.000 1.067 197 V HN 0.399 nan 8.190 nan 0.000 0.485 198 V N 7.333 127.218 119.914 -0.048 0.000 2.439 198 V HA 0.248 4.367 4.120 -0.001 0.000 0.271 198 V C 0.366 176.447 176.094 -0.023 0.000 1.040 198 V CA 0.134 62.385 62.300 -0.082 0.000 1.002 198 V CB 0.747 32.521 31.823 -0.083 0.000 1.000 198 V HN 0.777 nan 8.190 nan 0.000 0.477 199 M N 8.583 128.167 119.600 -0.027 0.000 2.101 199 M HA 0.375 4.855 4.480 -0.001 0.000 0.340 199 M C -2.511 173.816 176.300 0.045 0.000 1.057 199 M CA -1.816 53.504 55.300 0.034 0.000 0.984 199 M CB 2.203 34.818 32.600 0.025 0.000 1.560 199 M HN 0.338 nan 8.290 nan 0.000 0.435 200 P HA 0.232 nan 4.420 nan 0.000 0.268 200 P C -0.378 176.998 177.300 0.125 0.000 1.204 200 P CA 0.085 63.237 63.100 0.087 0.000 0.768 200 P CB 0.866 32.615 31.700 0.082 0.000 0.842 201 G N 0.060 108.914 108.800 0.090 0.000 2.690 201 G HA2 0.623 4.582 3.960 -0.001 0.000 0.293 201 G HA3 0.623 4.582 3.960 -0.001 0.000 0.293 201 G C -0.670 174.287 174.900 0.095 0.000 1.399 201 G CA -0.606 44.568 45.100 0.123 0.000 0.890 201 G HN 0.706 nan 8.290 nan 0.000 0.485 202 G N -1.208 107.670 108.800 0.131 0.000 3.035 202 G HA2 0.505 4.464 3.960 -0.001 0.000 0.674 202 G HA3 0.505 4.464 3.960 -0.001 0.000 0.674 202 G C 1.004 175.945 174.900 0.069 0.000 1.159 202 G CA 0.878 46.030 45.100 0.087 0.000 1.098 202 G HN 2.691 nan 8.290 nan 0.000 0.473 203 G N 0.337 109.177 108.800 0.068 0.000 2.137 203 G HA2 -0.170 3.789 3.960 -0.001 0.000 0.237 203 G HA3 -0.170 3.789 3.960 -0.001 0.000 0.237 203 G C 0.523 175.440 174.900 0.028 0.000 1.002 203 G CA 0.331 45.455 45.100 0.041 0.000 0.702 203 G HN 1.596 nan 8.290 nan 0.000 0.515 204 I N 1.988 122.583 120.570 0.041 0.000 2.471 204 I HA 0.446 4.615 4.170 -0.001 0.000 0.286 204 I C 1.149 177.265 176.117 -0.000 0.000 1.079 204 I CA 0.643 61.949 61.300 0.009 0.000 1.398 204 I CB 0.955 38.972 38.000 0.028 0.000 1.403 204 I HN 0.366 nan 8.210 nan 0.000 0.530 205 T N 0.114 114.650 114.554 -0.030 0.000 2.831 205 T HA 0.277 4.627 4.350 -0.001 0.000 0.287 205 T C 0.606 175.275 174.700 -0.051 0.000 1.070 205 T CA -0.754 61.331 62.100 -0.026 0.000 1.010 205 T CB 1.768 70.625 68.868 -0.019 0.000 1.264 205 T HN 0.438 nan 8.240 nan 0.000 0.532 206 D N 0.597 120.973 120.400 -0.040 0.000 2.133 206 D HA -0.121 4.518 4.640 -0.001 0.000 0.192 206 D C 2.043 178.308 176.300 -0.060 0.000 1.001 206 D CA 1.513 55.484 54.000 -0.049 0.000 0.844 206 D CB -0.217 40.564 40.800 -0.031 0.000 0.944 206 D HN 0.577 nan 8.370 nan 0.000 0.447 207 R N 0.133 120.605 120.500 -0.046 0.000 2.189 207 R HA 0.025 4.365 4.340 -0.001 0.000 0.223 207 R C 1.781 178.047 176.300 -0.057 0.000 1.092 207 R CA 0.637 56.711 56.100 -0.044 0.000 0.989 207 R CB -0.068 30.214 30.300 -0.031 0.000 0.876 207 R HN 0.092 nan 8.270 nan 0.000 0.457 208 N N 0.088 118.746 118.700 -0.070 0.000 2.439 208 N HA 0.058 4.797 4.740 -0.001 0.000 0.176 208 N C 1.472 176.904 175.510 -0.131 0.000 1.029 208 N CA 0.359 53.359 53.050 -0.083 0.000 0.886 208 N CB 0.168 38.614 38.487 -0.068 0.000 1.057 208 N HN 0.114 nan 8.380 nan 0.000 0.437 209 L N 1.375 122.489 121.223 -0.181 0.000 1.989 209 L HA -0.238 4.101 4.340 -0.001 0.000 0.211 209 L C 2.419 179.110 176.870 -0.299 0.000 1.071 209 L CA 1.679 56.333 54.840 -0.309 0.000 0.749 209 L CB -0.336 41.485 42.059 -0.396 0.000 0.890 209 L HN 0.306 nan 8.230 nan 0.000 0.431 210 Q N -0.241 119.424 119.800 -0.225 0.000 2.096 210 Q HA -0.278 4.062 4.340 -0.001 0.000 0.204 210 Q C 2.265 178.176 176.000 -0.148 0.000 0.982 210 Q CA 1.850 57.538 55.803 -0.193 0.000 0.850 210 Q CB -0.060 28.599 28.738 -0.132 0.000 0.901 210 Q HN 0.414 nan 8.270 nan 0.000 0.422 211 R N -0.181 120.250 120.500 -0.115 0.000 2.081 211 R HA -0.081 4.258 4.340 -0.001 0.000 0.235 211 R C 2.334 178.584 176.300 -0.083 0.000 1.131 211 R CA 1.542 57.594 56.100 -0.081 0.000 0.960 211 R CB -0.218 30.045 30.300 -0.062 0.000 0.856 211 R HN 0.371 nan 8.270 nan 0.000 0.436 212 I N 0.570 121.073 120.570 -0.112 0.000 2.315 212 I HA -0.274 3.895 4.170 -0.001 0.000 0.248 212 I C 2.096 178.145 176.117 -0.112 0.000 1.117 212 I CA 1.126 62.365 61.300 -0.101 0.000 1.404 212 I CB -0.084 37.846 38.000 -0.116 0.000 1.071 212 I HN 0.152 nan 8.210 nan 0.000 0.419 213 L N 0.119 121.228 121.223 -0.189 0.000 1.993 213 L HA -0.184 4.155 4.340 -0.001 0.000 0.206 213 L C 2.433 179.268 176.870 -0.059 0.000 1.074 213 L CA 1.538 56.274 54.840 -0.173 0.000 0.746 213 L CB -0.654 41.165 42.059 -0.399 0.000 0.896 213 L HN 0.181 nan 8.230 nan 0.000 0.435 214 E N -0.083 120.078 120.200 -0.065 0.000 2.267 214 E HA -0.169 4.181 4.350 -0.001 0.000 0.197 214 E C 1.907 178.506 176.600 -0.003 0.000 0.998 214 E CA 0.927 57.319 56.400 -0.013 0.000 0.830 214 E CB -0.187 29.499 29.700 -0.022 0.000 0.751 214 E HN 0.564 nan 8.360 nan 0.000 0.491 215 G N 0.179 108.969 108.800 -0.016 0.000 2.939 215 G HA2 -0.086 3.874 3.960 -0.001 0.000 0.210 215 G HA3 -0.086 3.874 3.960 -0.001 0.000 0.210 215 G C 1.387 176.289 174.900 0.005 0.000 1.160 215 G CA 0.560 45.656 45.100 -0.006 0.000 0.770 215 G HN 0.308 nan 8.290 nan 0.000 0.543 216 S N -2.086 113.621 115.700 0.012 0.000 2.670 216 S HA 0.387 4.857 4.470 -0.001 0.000 0.241 216 S C 1.793 176.418 174.600 0.042 0.000 1.077 216 S CA 1.138 59.353 58.200 0.025 0.000 0.899 216 S CB 0.360 63.575 63.200 0.024 0.000 0.835 216 S HN 1.346 nan 8.310 nan 0.000 0.481 217 G N 1.718 110.555 108.800 0.063 0.000 2.159 217 G HA2 -0.085 3.875 3.960 -0.001 0.000 0.256 217 G HA3 -0.085 3.875 3.960 -0.001 0.000 0.256 217 G C 0.359 175.329 174.900 0.118 0.000 0.977 217 G CA 0.068 45.220 45.100 0.087 0.000 0.652 217 G HN 1.353 nan 8.290 nan 0.000 0.531 218 A N -0.037 122.858 122.820 0.125 0.000 2.483 218 A HA 0.627 4.947 4.320 -0.001 0.000 0.238 218 A C 1.572 179.327 177.584 0.284 0.000 1.070 218 A CA 1.676 53.807 52.037 0.156 0.000 0.770 218 A CB 0.300 19.381 19.000 0.136 0.000 1.008 218 A HN 1.478 nan 8.150 nan 0.000 0.497 219 T N -0.954 113.752 114.554 0.253 0.000 2.969 219 T HA 0.250 4.599 4.350 -0.001 0.000 0.250 219 T C 0.343 175.267 174.700 0.374 0.000 1.021 219 T CA 0.370 62.675 62.100 0.343 0.000 1.003 219 T CB 0.005 68.922 68.868 0.082 0.000 1.040 219 T HN 0.679 nan 8.240 nan 0.000 0.492 220 E N 1.131 121.474 120.200 0.237 0.000 2.183 220 E HA 0.616 4.965 4.350 -0.001 0.000 0.271 220 E C -1.398 175.329 176.600 0.213 0.000 0.919 220 E CA -1.118 55.361 56.400 0.133 0.000 0.781 220 E CB 1.851 31.564 29.700 0.020 0.000 1.140 220 E HN 0.529 nan 8.360 nan 0.000 0.402 221 F N -0.711 119.269 119.950 0.051 0.000 2.613 221 F HA 0.540 5.066 4.527 -0.001 0.000 0.310 221 F C -1.067 174.776 175.800 0.070 0.000 1.085 221 F CA -1.218 56.811 58.000 0.048 0.000 0.945 221 F CB 1.224 40.229 39.000 0.008 0.000 1.298 221 F HN 0.419 nan 8.300 nan 0.000 0.455 222 H N 1.571 120.734 119.070 0.155 0.000 2.505 222 H HA 0.734 5.289 4.556 -0.002 0.000 0.338 222 H C -0.946 174.468 175.328 0.144 0.000 1.057 222 H CA -0.594 55.487 56.048 0.054 0.000 1.202 222 H CB 1.427 31.207 29.762 0.030 0.000 1.466 222 H HN 1.156 nan 8.280 nan 0.000 0.499 223 C N 2.171 121.375 119.300 -0.160 0.000 3.213 223 C HA 0.641 5.100 4.460 -0.001 0.000 0.319 223 C C 1.027 175.919 174.990 -0.162 0.000 1.386 223 C CA -0.128 58.872 59.018 -0.031 0.000 1.494 223 C CB 1.329 29.135 27.740 0.110 0.000 1.905 223 C HN 0.792 nan 8.230 nan 0.000 0.456 224 S N -0.496 115.180 115.700 -0.041 0.000 2.655 224 S HA 0.428 4.897 4.470 -0.001 0.000 0.231 224 S C 1.424 176.008 174.600 -0.026 0.000 1.044 224 S CA 1.598 59.776 58.200 -0.036 0.000 0.910 224 S CB -0.549 62.660 63.200 0.016 0.000 0.833 224 S HN 2.683 nan 8.310 nan 0.000 0.581 225 A N 1.312 124.128 122.820 -0.005 0.000 2.822 225 A HA -0.186 4.133 4.320 -0.001 0.000 0.287 225 A C 0.273 177.855 177.584 -0.003 0.000 1.479 225 A CA 0.984 53.020 52.037 -0.002 0.000 0.779 225 A CB -2.152 16.846 19.000 -0.002 0.000 1.022 225 A HN 0.595 nan 8.150 nan 0.000 0.532 226 R N -0.007 120.493 120.500 0.001 0.000 2.573 226 R HA 0.663 5.002 4.340 -0.001 0.000 0.272 226 R C 0.444 176.747 176.300 0.005 0.000 1.009 226 R CA 0.343 56.445 56.100 0.003 0.000 1.059 226 R CB 1.398 31.702 30.300 0.006 0.000 1.112 226 R HN 0.853 nan 8.270 nan 0.000 0.517 227 S N -0.821 114.882 115.700 0.006 0.000 2.595 227 S HA 0.364 4.833 4.470 -0.001 0.000 0.281 227 S C -0.246 174.359 174.600 0.008 0.000 1.117 227 S CA -0.957 57.247 58.200 0.006 0.000 0.873 227 S CB 1.866 65.069 63.200 0.005 0.000 1.108 227 S HN 0.638 nan 8.310 nan 0.000 0.477 228 T N 0.042 114.601 114.554 0.009 0.000 2.913 228 T HA 0.696 5.045 4.350 -0.001 0.000 0.287 228 T C -0.391 174.316 174.700 0.013 0.000 1.008 228 T CA -0.673 61.434 62.100 0.012 0.000 1.067 228 T CB 0.311 69.186 68.868 0.013 0.000 0.996 228 T HN 0.784 nan 8.240 nan 0.000 0.513 229 R N 1.565 122.075 120.500 0.016 0.000 2.604 229 R HA 0.375 4.715 4.340 -0.001 0.000 0.281 229 R C -1.332 174.984 176.300 0.027 0.000 1.020 229 R CA -0.885 55.226 56.100 0.018 0.000 0.899 229 R CB 1.726 32.035 30.300 0.016 0.000 1.205 229 R HN 0.763 nan 8.270 nan 0.000 0.450 230 D N 0.756 121.174 120.400 0.029 0.000 2.399 230 D HA 0.001 4.641 4.640 -0.001 0.000 0.241 230 D C -0.065 176.267 176.300 0.053 0.000 1.133 230 D CA 0.615 54.640 54.000 0.042 0.000 0.890 230 D CB 1.137 41.954 40.800 0.029 0.000 1.201 230 D HN 0.302 nan 8.370 nan 0.000 0.432 231 S N 1.332 117.084 115.700 0.086 0.000 2.573 231 S HA 0.260 4.729 4.470 -0.001 0.000 0.277 231 S C 1.557 176.205 174.600 0.079 0.000 1.346 231 S CA 0.020 58.281 58.200 0.102 0.000 1.034 231 S CB 0.856 64.175 63.200 0.199 0.000 0.879 231 S HN 0.545 nan 8.310 nan 0.000 0.528 232 G N 3.436 112.278 108.800 0.070 0.000 2.679 232 G HA2 0.037 3.996 3.960 -0.001 0.000 0.212 232 G HA3 0.037 3.996 3.960 -0.001 0.000 0.212 232 G C 0.575 175.514 174.900 0.065 0.000 1.137 232 G CA 0.011 45.144 45.100 0.055 0.000 0.787 232 G HN 0.598 nan 8.290 nan 0.000 0.534 233 M N 0.682 120.343 119.600 0.103 0.000 2.252 233 M HA 0.152 4.631 4.480 -0.001 0.000 0.348 233 M C 1.054 177.373 176.300 0.031 0.000 1.334 233 M CA 0.437 55.803 55.300 0.110 0.000 1.071 233 M CB 0.952 33.687 32.600 0.225 0.000 1.763 233 M HN 0.091 nan 8.290 nan 0.000 0.452 234 K N 2.164 122.598 120.400 0.056 0.000 2.202 234 K HA 0.075 4.394 4.320 -0.001 0.000 0.201 234 K C 0.231 176.862 176.600 0.052 0.000 1.051 234 K CA 0.545 56.853 56.287 0.035 0.000 0.977 234 K CB 0.275 32.809 32.500 0.057 0.000 0.792 234 K HN 0.443 nan 8.250 nan 0.000 0.469 235 F N 3.290 123.217 119.950 -0.038 0.000 2.391 235 F HA 0.233 4.760 4.527 0.000 0.000 0.359 235 F C -0.445 175.305 175.800 -0.084 0.000 1.122 235 F CA -0.765 57.207 58.000 -0.046 0.000 1.120 235 F CB 0.527 39.525 39.000 -0.003 0.000 1.142 235 F HN -0.226 nan 8.300 nan 0.000 0.483 236 R N 4.523 124.475 120.500 -0.914 0.000 2.637 236 R HA 0.321 4.660 4.340 -0.001 0.000 0.291 236 R C -0.990 174.816 176.300 -0.824 0.000 0.963 236 R CA -1.039 54.518 56.100 -0.906 0.000 0.901 236 R CB 1.587 31.225 30.300 -1.103 0.000 1.160 236 R HN 0.553 nan 8.270 nan 0.000 0.457 237 N N 1.413 119.902 118.700 -0.352 0.000 2.696 237 N HA -0.000 4.739 4.740 -0.001 0.000 0.246 237 N C 0.464 175.974 175.510 -0.000 0.000 1.057 237 N CA -0.074 52.865 53.050 -0.186 0.000 0.867 237 N CB 1.383 39.847 38.487 -0.037 0.000 1.141 237 N HN 0.719 nan 8.380 nan 0.000 0.517 238 S N 1.137 116.810 115.700 -0.045 0.000 2.442 238 S HA -0.114 4.355 4.470 -0.001 0.000 0.236 238 S C 1.606 176.220 174.600 0.023 0.000 1.007 238 S CA 0.905 59.112 58.200 0.010 0.000 0.965 238 S CB -0.018 63.165 63.200 -0.028 0.000 0.773 238 S HN 0.394 nan 8.310 nan 0.000 0.504 239 S N 0.975 116.683 115.700 0.014 0.000 2.419 239 S HA 0.061 4.530 4.470 -0.001 0.000 0.233 239 S C 0.707 175.321 174.600 0.023 0.000 1.016 239 S CA 0.673 58.885 58.200 0.019 0.000 0.974 239 S CB -0.382 62.831 63.200 0.022 0.000 0.786 239 S HN 0.459 nan 8.310 nan 0.000 0.492 240 V N 1.958 121.892 119.914 0.032 0.000 2.406 240 V HA 0.616 4.736 4.120 -0.001 0.000 0.272 240 V C 0.040 176.137 176.094 0.004 0.000 1.043 240 V CA -0.663 61.650 62.300 0.020 0.000 0.915 240 V CB 0.713 32.550 31.823 0.024 0.000 0.988 240 V HN 0.311 nan 8.190 nan 0.000 0.466 241 A N 5.560 128.378 122.820 -0.003 0.000 2.285 241 A HA 0.695 5.014 4.320 -0.001 0.000 0.310 241 A C 0.402 177.974 177.584 -0.019 0.000 1.266 241 A CA -0.526 51.502 52.037 -0.014 0.000 0.832 241 A CB 1.090 20.086 19.000 -0.007 0.000 1.163 241 A HN 0.850 nan 8.150 nan 0.000 0.499 242 M N 2.105 121.685 119.600 -0.034 0.000 2.429 242 M HA 0.100 4.580 4.480 -0.001 0.000 0.265 242 M C 2.167 178.451 176.300 -0.027 0.000 1.120 242 M CA 1.387 56.669 55.300 -0.031 0.000 1.173 242 M CB -0.141 32.433 32.600 -0.044 0.000 1.343 242 M HN 0.864 nan 8.290 nan 0.000 0.464 243 G N 0.964 109.745 108.800 -0.031 0.000 2.887 243 G HA2 0.122 4.081 3.960 -0.001 0.000 0.189 243 G HA3 0.122 4.081 3.960 -0.001 0.000 0.189 243 G C -0.021 174.869 174.900 -0.017 0.000 1.467 243 G CA 0.686 45.772 45.100 -0.025 0.000 0.818 243 G HN 0.584 nan 8.290 nan 0.000 0.641 244 A N -1.687 121.125 122.820 -0.015 0.000 2.495 244 A HA 0.686 5.006 4.320 -0.001 0.000 0.297 244 A C 0.230 177.809 177.584 -0.009 0.000 1.036 244 A CA 0.748 52.778 52.037 -0.011 0.000 0.982 244 A CB 0.074 19.068 19.000 -0.010 0.000 1.476 244 A HN 2.584 nan 8.150 nan 0.000 0.393 249 S N 0.240 115.953 115.700 0.021 0.000 2.535 249 S HA 0.513 4.983 4.470 -0.001 0.000 0.272 249 S C -0.679 173.919 174.600 -0.004 0.000 1.149 249 S CA -0.244 57.986 58.200 0.050 0.000 0.888 249 S CB 1.232 64.486 63.200 0.090 0.000 1.110 249 S HN 0.182 nan 8.310 nan 0.000 0.463 250 E N 0.843 121.002 120.200 -0.067 0.000 2.445 250 E HA 0.124 4.473 4.350 -0.001 0.000 0.189 250 E C -0.712 175.549 176.600 -0.565 0.000 1.069 250 E CA 0.451 56.652 56.400 -0.332 0.000 0.871 250 E CB -0.230 29.188 29.700 -0.470 0.000 0.991 250 E HN 0.796 nan 8.360 nan 0.000 0.481 251 Y N -0.353 119.936 120.300 -0.018 0.000 2.742 251 Y HA 0.110 4.658 4.550 -0.002 0.000 0.248 251 Y C 0.379 176.272 175.900 -0.012 0.000 1.132 251 Y CA -0.558 57.532 58.100 -0.018 0.000 1.142 251 Y CB 0.655 39.098 38.460 -0.030 0.000 1.222 251 Y HN -0.116 nan 8.280 nan 0.000 0.575 252 S N 0.071 115.817 115.700 0.077 0.000 2.568 252 S HA 0.902 5.372 4.470 -0.001 0.000 0.293 252 S C -1.117 173.496 174.600 0.021 0.000 1.089 252 S CA -0.732 57.499 58.200 0.051 0.000 0.945 252 S CB 2.137 65.362 63.200 0.042 0.000 1.077 252 S HN 0.183 nan 8.310 nan 0.000 0.485 253 L N 1.214 122.450 121.223 0.021 0.000 2.386 253 L HA 0.585 4.925 4.340 -0.001 0.000 0.271 253 L C -0.357 176.519 176.870 0.011 0.000 0.993 253 L CA -0.774 54.073 54.840 0.011 0.000 0.819 253 L CB 2.032 44.099 42.059 0.013 0.000 1.294 253 L HN 0.615 nan 8.230 nan 0.000 0.414 254 K N 2.720 123.125 120.400 0.008 0.000 2.263 254 K HA 0.638 4.957 4.320 -0.001 0.000 0.272 254 K C -1.213 175.392 176.600 0.008 0.000 1.033 254 K CA -0.545 55.747 56.287 0.008 0.000 0.884 254 K CB 2.068 34.574 32.500 0.009 0.000 1.107 254 K HN 0.269 nan 8.250 nan 0.000 0.460 255 V N 2.360 122.278 119.914 0.007 0.000 2.588 255 V HA 0.146 4.265 4.120 -0.001 0.000 0.304 255 V C 0.023 176.119 176.094 0.004 0.000 1.042 255 V CA -0.977 61.326 62.300 0.006 0.000 0.877 255 V CB 2.072 33.899 31.823 0.007 0.000 0.996 255 V HN 0.751 nan 8.190 nan 0.000 0.425 256 T N 3.662 118.217 114.554 0.001 0.000 2.871 256 T HA -0.014 4.335 4.350 -0.001 0.000 0.296 256 T C -0.048 174.651 174.700 -0.002 0.000 0.998 256 T CA 0.608 62.706 62.100 -0.004 0.000 1.162 256 T CB -0.043 68.820 68.868 -0.009 0.000 0.947 256 T HN 0.719 nan 8.240 nan 0.000 0.536 257 D N 3.280 123.679 120.400 -0.001 0.000 2.317 257 D HA 0.177 4.816 4.640 -0.001 0.000 0.234 257 D C 1.238 177.538 176.300 0.001 0.000 1.112 257 D CA -0.478 53.523 54.000 0.001 0.000 0.840 257 D CB 1.472 42.273 40.800 0.002 0.000 1.078 257 D HN 0.212 nan 8.370 nan 0.000 0.486 258 V N 3.525 123.440 119.914 0.001 0.000 2.252 258 V HA -0.286 3.834 4.120 -0.001 0.000 0.249 258 V C 2.701 178.798 176.094 0.004 0.000 1.056 258 V CA 2.429 64.730 62.300 0.002 0.000 1.022 258 V CB -1.033 30.792 31.823 0.003 0.000 0.641 258 V HN 0.761 nan 8.190 nan 0.000 0.445 259 T N -0.633 113.923 114.554 0.004 0.000 2.720 259 T HA -0.291 4.059 4.350 -0.001 0.000 0.268 259 T C 1.913 176.616 174.700 0.005 0.000 1.037 259 T CA 2.044 64.146 62.100 0.004 0.000 1.144 259 T CB -0.322 68.547 68.868 0.003 0.000 0.864 259 T HN 0.509 nan 8.240 nan 0.000 0.444 260 K N 0.030 120.433 120.400 0.004 0.000 2.097 260 K HA -0.015 4.304 4.320 -0.001 0.000 0.206 260 K C 2.338 178.944 176.600 0.011 0.000 1.049 260 K CA 1.371 57.661 56.287 0.005 0.000 0.933 260 K CB -0.332 32.171 32.500 0.004 0.000 0.717 260 K HN 0.250 nan 8.250 nan 0.000 0.442 261 V N 1.265 121.184 119.914 0.009 0.000 2.358 261 V HA -0.227 3.892 4.120 -0.001 0.000 0.246 261 V C 2.217 178.324 176.094 0.022 0.000 1.047 261 V CA 1.510 63.819 62.300 0.014 0.000 1.035 261 V CB -0.437 31.387 31.823 0.001 0.000 0.658 261 V HN 0.291 nan 8.190 nan 0.000 0.452 262 R N 0.199 120.708 120.500 0.015 0.000 2.112 262 R HA -0.233 4.106 4.340 -0.001 0.000 0.242 262 R C 2.537 178.849 176.300 0.019 0.000 1.137 262 R CA 2.260 58.370 56.100 0.017 0.000 0.944 262 R CB -0.981 29.326 30.300 0.011 0.000 0.857 262 R HN 0.669 nan 8.270 nan 0.000 0.435 263 T N 0.033 114.594 114.554 0.013 0.000 2.857 263 T HA -0.052 4.298 4.350 -0.001 0.000 0.266 263 T C 2.033 176.736 174.700 0.005 0.000 1.048 263 T CA 0.784 62.888 62.100 0.006 0.000 1.139 263 T CB -0.124 68.743 68.868 -0.003 0.000 0.874 263 T HN 0.141 nan 8.240 nan 0.000 0.455 264 L N 1.058 122.293 121.223 0.019 0.000 2.042 264 L HA -0.076 4.263 4.340 -0.001 0.000 0.210 264 L C 2.843 179.756 176.870 0.072 0.000 1.076 264 L CA 1.748 56.610 54.840 0.037 0.000 0.749 264 L CB -0.608 41.507 42.059 0.093 0.000 0.893 264 L HN 0.326 nan 8.230 nan 0.000 0.432 265 N N -0.549 118.199 118.700 0.081 0.000 2.270 265 N HA -0.093 4.646 4.740 -0.001 0.000 0.181 265 N C 1.713 177.261 175.510 0.065 0.000 1.016 265 N CA 1.137 54.244 53.050 0.095 0.000 0.870 265 N CB -0.012 38.518 38.487 0.071 0.000 0.979 265 N HN 0.293 nan 8.380 nan 0.000 0.431 266 A N 0.068 122.909 122.820 0.035 0.000 1.968 266 A HA 0.006 4.325 4.320 -0.001 0.000 0.217 266 A C 2.142 179.730 177.584 0.006 0.000 1.169 266 A CA 0.721 52.772 52.037 0.023 0.000 0.638 266 A CB -0.506 18.502 19.000 0.014 0.000 0.812 266 A HN 0.296 nan 8.150 nan 0.000 0.446 267 I N -0.239 120.319 120.570 -0.020 0.000 2.163 267 I HA -0.252 3.917 4.170 -0.001 0.000 0.240 267 I C 3.004 179.063 176.117 -0.096 0.000 1.081 267 I CA 1.008 62.268 61.300 -0.066 0.000 1.353 267 I CB -0.400 37.535 38.000 -0.109 0.000 1.054 267 I HN 0.334 nan 8.210 nan 0.000 0.407 268 A N 1.944 124.704 122.820 -0.101 0.000 1.892 268 A HA -0.267 4.052 4.320 -0.001 0.000 0.218 268 A C 2.237 179.879 177.584 0.096 0.000 1.188 268 A CA 2.346 54.308 52.037 -0.125 0.000 0.631 268 A CB -0.722 18.317 19.000 0.065 0.000 0.822 268 A HN 0.561 nan 8.150 nan 0.000 0.447 269 K N -1.053 119.422 120.400 0.124 0.000 2.504 269 K HA -0.003 4.316 4.320 -0.001 0.000 0.195 269 K C 0.695 177.357 176.600 0.103 0.000 1.036 269 K CA 1.308 57.682 56.287 0.145 0.000 0.984 269 K CB -0.275 32.290 32.500 0.107 0.000 0.788 269 K HN 0.327 nan 8.250 nan 0.000 0.488 270 N N 1.185 119.922 118.700 0.061 0.000 2.353 270 N HA 0.065 4.804 4.740 -0.001 0.000 0.185 270 N C 1.554 177.093 175.510 0.048 0.000 1.098 270 N CA 0.306 53.381 53.050 0.042 0.000 0.872 270 N CB 0.173 38.668 38.487 0.013 0.000 0.970 270 N HN 0.478 nan 8.380 nan 0.000 0.467 271 I N -2.278 118.336 120.570 0.072 0.000 3.462 271 I HA 0.173 4.342 4.170 -0.001 0.000 0.290 271 I C 0.388 176.601 176.117 0.161 0.000 1.236 271 I CA -0.058 61.292 61.300 0.084 0.000 1.418 271 I CB 0.116 38.128 38.000 0.020 0.000 1.102 271 I HN -0.189 nan 8.210 nan 0.000 0.441 272 L N 0.000 121.361 121.223 0.231 0.000 2.949 272 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 272 L CA 0.000 54.942 54.840 0.170 0.000 0.813 272 L CB 0.000 42.136 42.059 0.128 0.000 0.961 272 L HN 0.000 nan 8.230 nan 0.000 0.502