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 2bnf_1_B DATA FIRST_RESID 4 DATA SEQUENCE NAKPVYKRIL LKLSGEALQG TEXFGIDASI LDRXAQEIKE LVELGIQVGV DATA SEQUENCE VIGGGNLFRG AGLAKAGXNR VVGDHXGXLA TVXNGLAXRD ALHRAYVNAR DATA SEQUENCE LXSAIPLNXV CDSYSWAEAI SLLRNNRVVI LSAGTGNPFF TTDSAACLRG DATA SEQUENCE IEIEANVVLK ATKVDGVFTA DPAKDPTATX YEQLTYSEVL EKELKVXDLA DATA SEQUENCE AFTLARDHKL PIRVFNXNKP GALRRVVXGE KEGTLITE 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 4 N HA 0.000 nan 4.740 nan 0.000 0.220 4 N C 0.000 175.500 175.510 -0.016 0.000 1.280 4 N CA 0.000 53.043 53.050 -0.012 0.000 0.885 4 N CB 0.000 38.480 38.487 -0.012 0.000 1.341 5 A N 1.760 124.569 122.820 -0.018 0.000 1.970 5 A HA -0.224 4.092 4.320 -0.008 0.000 0.227 5 A C 0.285 177.852 177.584 -0.029 0.000 1.568 5 A CA 2.187 54.209 52.037 -0.025 0.000 0.813 5 A CB -0.671 18.315 19.000 -0.024 0.000 0.833 5 A HN 0.391 nan 8.150 nan 0.000 0.492 6 K N -2.304 118.080 120.400 -0.026 0.000 5.986 6 K HA -0.073 4.243 4.320 -0.008 0.000 0.697 6 K C -2.801 173.775 176.600 -0.040 0.000 2.469 6 K CA 0.302 56.574 56.287 -0.026 0.000 1.880 6 K CB -1.231 31.254 32.500 -0.025 0.000 2.721 6 K HN 0.611 nan 8.250 nan 0.000 0.159 7 P HA 0.027 nan 4.420 nan 0.000 0.269 7 P C 0.567 177.816 177.300 -0.084 0.000 1.209 7 P CA -0.251 62.824 63.100 -0.043 0.000 0.776 7 P CB 0.850 32.551 31.700 0.001 0.000 0.876 8 V N -0.757 119.043 119.914 -0.190 0.000 3.596 8 V HA 0.285 4.400 4.120 -0.008 0.000 0.289 8 V C -0.525 175.330 176.094 -0.397 0.000 1.336 8 V CA 0.282 62.387 62.300 -0.324 0.000 1.137 8 V CB -1.491 30.044 31.823 -0.479 0.000 0.966 8 V HN 0.294 nan 8.190 nan 0.000 0.428 9 Y N -0.375 119.921 120.300 -0.007 0.000 2.492 9 Y HA 0.703 5.248 4.550 -0.009 0.000 0.346 9 Y C 0.768 176.669 175.900 0.001 0.000 0.997 9 Y CA -1.376 56.724 58.100 -0.001 0.000 1.025 9 Y CB 2.385 40.843 38.460 -0.003 0.000 1.263 9 Y HN -0.104 nan 8.280 nan 0.000 0.454 10 K N 1.421 121.930 120.400 0.181 0.000 2.276 10 K HA 0.240 4.555 4.320 -0.008 0.000 0.198 10 K C -0.122 176.521 176.600 0.071 0.000 1.052 10 K CA 0.693 57.038 56.287 0.097 0.000 0.984 10 K CB 0.581 33.124 32.500 0.070 0.000 0.836 10 K HN 0.656 nan 8.250 nan 0.000 0.490 11 R N 0.887 121.426 120.500 0.064 0.000 2.533 11 R HA 0.388 4.723 4.340 -0.008 0.000 0.288 11 R C -1.309 174.983 176.300 -0.013 0.000 1.039 11 R CA -0.684 55.431 56.100 0.026 0.000 0.909 11 R CB 0.858 31.172 30.300 0.023 0.000 1.195 11 R HN 0.237 nan 8.270 nan 0.000 0.438 12 I N 1.248 121.801 120.570 -0.028 0.000 2.934 12 I HA 0.562 4.728 4.170 -0.008 0.000 0.306 12 I C -1.674 174.420 176.117 -0.038 0.000 1.110 12 I CA -1.314 59.937 61.300 -0.081 0.000 1.019 12 I CB 2.406 40.346 38.000 -0.100 0.000 1.227 12 I HN 0.594 nan 8.210 nan 0.000 0.434 13 L N 5.074 126.272 121.223 -0.043 0.000 2.316 13 L HA 0.512 4.847 4.340 -0.008 0.000 0.280 13 L C -1.346 175.530 176.870 0.010 0.000 1.006 13 L CA -0.855 53.980 54.840 -0.009 0.000 0.836 13 L CB 1.496 43.551 42.059 -0.006 0.000 1.221 13 L HN 0.683 nan 8.230 nan 0.000 0.418 14 L N 5.921 127.162 121.223 0.030 0.000 2.259 14 L HA 0.397 4.732 4.340 -0.008 0.000 0.288 14 L C -0.332 176.570 176.870 0.053 0.000 1.051 14 L CA 0.060 54.942 54.840 0.070 0.000 0.824 14 L CB 0.541 42.652 42.059 0.086 0.000 1.206 14 L HN 0.444 nan 8.230 nan 0.000 0.429 15 K N 6.398 126.830 120.400 0.053 0.000 2.284 15 K HA 0.313 4.628 4.320 -0.008 0.000 0.287 15 K C -1.221 175.380 176.600 0.001 0.000 1.081 15 K CA -0.275 56.026 56.287 0.023 0.000 0.910 15 K CB 0.317 32.831 32.500 0.024 0.000 1.088 15 K HN 0.712 nan 8.250 nan 0.000 0.478 16 L N 2.880 124.098 121.223 -0.008 0.000 2.264 16 L HA 0.172 4.507 4.340 -0.008 0.000 0.289 16 L C 0.677 177.523 176.870 -0.039 0.000 1.044 16 L CA -0.465 54.357 54.840 -0.030 0.000 0.807 16 L CB 1.605 43.653 42.059 -0.019 0.000 1.192 16 L HN 0.568 nan 8.230 nan 0.000 0.425 17 S N 1.973 117.638 115.700 -0.059 0.000 2.549 17 S HA 0.178 4.644 4.470 -0.008 0.000 0.279 17 S C 1.278 175.848 174.600 -0.050 0.000 1.321 17 S CA 0.027 58.197 58.200 -0.051 0.000 1.054 17 S CB 1.417 64.579 63.200 -0.063 0.000 0.899 17 S HN 0.790 nan 8.310 nan 0.000 0.497 18 G N 3.076 111.850 108.800 -0.043 0.000 2.402 18 G HA2 -0.135 3.820 3.960 -0.008 0.000 0.216 18 G HA3 -0.135 3.820 3.960 -0.008 0.000 0.216 18 G C 1.151 176.011 174.900 -0.067 0.000 1.162 18 G CA 0.545 45.612 45.100 -0.054 0.000 0.777 18 G HN 0.846 nan 8.290 nan 0.000 0.539 19 E N 0.626 120.792 120.200 -0.057 0.000 2.171 19 E HA -0.119 4.226 4.350 -0.008 0.000 0.197 19 E C 2.573 179.137 176.600 -0.060 0.000 0.997 19 E CA 0.769 57.135 56.400 -0.057 0.000 0.810 19 E CB -0.166 29.509 29.700 -0.042 0.000 0.738 19 E HN 0.427 nan 8.360 nan 0.000 0.467 20 A N 0.573 123.357 122.820 -0.062 0.000 2.261 20 A HA 0.032 4.347 4.320 -0.008 0.000 0.208 20 A C 1.610 179.159 177.584 -0.059 0.000 1.223 20 A CA 0.332 52.333 52.037 -0.061 0.000 0.833 20 A CB -0.192 18.765 19.000 -0.072 0.000 0.830 20 A HN 0.126 nan 8.150 nan 0.000 0.483 21 L N -1.679 119.503 121.223 -0.068 0.000 2.766 21 L HA 0.087 4.422 4.340 -0.008 0.000 0.242 21 L C 2.076 178.896 176.870 -0.084 0.000 1.136 21 L CA 0.095 54.892 54.840 -0.072 0.000 0.933 21 L CB -0.073 41.937 42.059 -0.082 0.000 1.241 21 L HN 0.440 nan 8.230 nan 0.000 0.522 22 Q N 0.989 120.739 119.800 -0.083 0.000 1.990 22 Q HA 0.105 4.440 4.340 -0.008 0.000 0.195 22 Q C 1.047 177.016 176.000 -0.052 0.000 0.977 22 Q CA 0.821 56.574 55.803 -0.083 0.000 0.828 22 Q CB -0.002 28.695 28.738 -0.069 0.000 0.896 22 Q HN 0.437 nan 8.270 nan 0.000 0.447 23 G N 2.107 110.884 108.800 -0.039 0.000 2.370 23 G HA2 -0.236 3.719 3.960 -0.008 0.000 0.295 23 G HA3 -0.236 3.719 3.960 -0.008 0.000 0.295 23 G C -0.394 174.496 174.900 -0.017 0.000 1.045 23 G CA 0.278 45.362 45.100 -0.026 0.000 1.199 23 G HN 0.338 nan 8.290 nan 0.000 0.513 24 T N -1.474 113.074 114.554 -0.012 0.000 0.542 24 T HA 0.087 4.432 4.350 -0.008 0.000 0.774 24 T C 0.294 175.000 174.700 0.011 0.000 0.992 24 T CA 1.216 63.315 62.100 -0.001 0.000 4.076 24 T CB -0.547 68.319 68.868 -0.003 0.000 2.302 24 T HN 2.185 nan 8.240 nan 0.000 0.398 28 G N 2.982 111.016 108.800 -1.276 0.000 2.562 28 G HA2 -0.155 3.800 3.960 -0.008 0.000 0.250 28 G HA3 -0.155 3.800 3.960 -0.008 0.000 0.250 28 G C -1.293 173.368 174.900 -0.398 0.000 1.269 28 G CA -0.257 44.346 45.100 -0.828 0.000 0.919 28 G HN 1.001 nan 8.290 nan 0.000 0.574 29 I N 0.289 120.712 120.570 -0.246 0.000 2.646 29 I HA 0.453 4.619 4.170 -0.008 0.000 0.299 29 I C -0.917 175.140 176.117 -0.100 0.000 1.036 29 I CA -0.578 60.628 61.300 -0.156 0.000 1.074 29 I CB 2.142 40.064 38.000 -0.130 0.000 1.258 29 I HN 0.538 nan 8.210 nan 0.000 0.430 30 D N 3.579 123.933 120.400 -0.077 0.000 2.485 30 D HA 0.450 5.085 4.640 -0.008 0.000 0.229 30 D C 0.855 177.130 176.300 -0.042 0.000 1.101 30 D CA -0.280 53.690 54.000 -0.051 0.000 0.906 30 D CB 1.552 42.327 40.800 -0.042 0.000 1.019 30 D HN 0.601 nan 8.370 nan 0.000 0.516 31 A N 2.764 125.561 122.820 -0.038 0.000 1.971 31 A HA -0.260 4.056 4.320 -0.008 0.000 0.222 31 A C 2.161 179.730 177.584 -0.024 0.000 1.182 31 A CA 2.337 54.355 52.037 -0.032 0.000 0.649 31 A CB -0.697 18.287 19.000 -0.027 0.000 0.818 31 A HN 0.609 nan 8.150 nan 0.000 0.458 32 S N -1.148 114.541 115.700 -0.019 0.000 2.453 32 S HA 0.018 4.483 4.470 -0.008 0.000 0.231 32 S C 1.805 176.399 174.600 -0.010 0.000 1.005 32 S CA 0.930 59.123 58.200 -0.011 0.000 0.949 32 S CB -0.239 62.957 63.200 -0.007 0.000 0.774 32 S HN 0.408 nan 8.310 nan 0.000 0.510 33 I N 0.756 121.317 120.570 -0.015 0.000 2.584 33 I HA 0.128 4.294 4.170 -0.008 0.000 0.255 33 I C 2.016 178.125 176.117 -0.014 0.000 1.145 33 I CA 0.596 61.889 61.300 -0.012 0.000 1.462 33 I CB -0.588 37.400 38.000 -0.020 0.000 1.102 33 I HN 0.317 nan 8.210 nan 0.000 0.433 34 L N 0.961 122.170 121.223 -0.024 0.000 2.056 34 L HA -0.190 4.146 4.340 -0.008 0.000 0.207 34 L C 1.949 178.806 176.870 -0.021 0.000 1.078 34 L CA 1.839 56.662 54.840 -0.028 0.000 0.749 34 L CB -0.701 41.334 42.059 -0.040 0.000 0.901 34 L HN 0.151 nan 8.230 nan 0.000 0.433 35 D N -1.034 119.355 120.400 -0.018 0.000 2.224 35 D HA -0.098 4.538 4.640 -0.008 0.000 0.205 35 D C 1.372 177.672 176.300 -0.001 0.000 0.965 35 D CA 0.441 54.433 54.000 -0.013 0.000 0.852 35 D CB -0.033 40.761 40.800 -0.011 0.000 0.947 35 D HN 0.201 nan 8.370 nan 0.000 0.494 39 Q N 0.939 120.752 119.800 0.021 0.000 2.112 39 Q HA -0.193 4.143 4.340 -0.008 0.000 0.206 39 Q C 1.581 177.600 176.000 0.032 0.000 0.987 39 Q CA 2.132 57.953 55.803 0.030 0.000 0.858 39 Q CB -0.326 28.430 28.738 0.029 0.000 0.905 39 Q HN 0.849 nan 8.270 nan 0.000 0.420 40 E N -0.111 120.109 120.200 0.033 0.000 2.106 40 E HA -0.083 4.262 4.350 -0.008 0.000 0.192 40 E C 2.053 178.673 176.600 0.033 0.000 0.984 40 E CA 0.498 56.919 56.400 0.035 0.000 0.806 40 E CB -0.027 29.701 29.700 0.047 0.000 0.750 40 E HN 0.332 nan 8.360 nan 0.000 0.458 41 I N 1.067 121.658 120.570 0.034 0.000 2.546 41 I HA -0.209 3.957 4.170 -0.008 0.000 0.255 41 I C 2.495 178.631 176.117 0.032 0.000 1.163 41 I CA 0.750 62.069 61.300 0.033 0.000 1.457 41 I CB -0.058 37.959 38.000 0.029 0.000 1.092 41 I HN 0.005 nan 8.210 nan 0.000 0.434 42 K N 1.345 121.766 120.400 0.034 0.000 2.026 42 K HA -0.268 4.047 4.320 -0.008 0.000 0.208 42 K C 2.066 178.687 176.600 0.035 0.000 1.048 42 K CA 1.790 58.101 56.287 0.040 0.000 0.929 42 K CB -0.054 32.475 32.500 0.049 0.000 0.713 42 K HN 0.240 nan 8.250 nan 0.000 0.439 43 E N 0.603 120.822 120.200 0.030 0.000 2.085 43 E HA -0.204 4.141 4.350 -0.008 0.000 0.194 43 E C 2.026 178.639 176.600 0.022 0.000 0.994 43 E CA 1.315 57.730 56.400 0.024 0.000 0.801 43 E CB -0.063 29.649 29.700 0.020 0.000 0.743 43 E HN 0.333 nan 8.360 nan 0.000 0.453 44 L N 0.180 121.417 121.223 0.023 0.000 2.046 44 L HA -0.180 4.156 4.340 -0.008 0.000 0.208 44 L C 2.561 179.447 176.870 0.025 0.000 1.077 44 L CA 0.838 55.691 54.840 0.023 0.000 0.747 44 L CB -0.570 41.503 42.059 0.024 0.000 0.896 44 L HN 0.131 nan 8.230 nan 0.000 0.432 45 V N 0.185 120.115 119.914 0.027 0.000 2.287 45 V HA -0.291 3.824 4.120 -0.008 0.000 0.248 45 V C 2.380 178.489 176.094 0.025 0.000 1.053 45 V CA 1.974 64.290 62.300 0.027 0.000 1.027 45 V CB -0.568 31.275 31.823 0.033 0.000 0.646 45 V HN 0.479 nan 8.190 nan 0.000 0.447 46 E N -0.219 119.996 120.200 0.025 0.000 2.150 46 E HA -0.185 4.161 4.350 -0.008 0.000 0.193 46 E C 1.911 178.520 176.600 0.016 0.000 0.985 46 E CA 0.794 57.206 56.400 0.021 0.000 0.814 46 E CB -0.167 29.546 29.700 0.021 0.000 0.752 46 E HN 0.309 nan 8.360 nan 0.000 0.466 47 L N -0.406 120.826 121.223 0.016 0.000 2.551 47 L HA 0.034 4.370 4.340 -0.008 0.000 0.228 47 L C 1.578 178.458 176.870 0.015 0.000 1.153 47 L CA 1.586 56.434 54.840 0.014 0.000 0.851 47 L CB -0.565 41.502 42.059 0.014 0.000 0.959 47 L HN 0.326 nan 8.230 nan 0.000 0.451 48 G N -1.035 107.775 108.800 0.017 0.000 2.175 48 G HA2 -0.263 3.693 3.960 -0.008 0.000 0.244 48 G HA3 -0.263 3.693 3.960 -0.008 0.000 0.244 48 G C 0.520 175.434 174.900 0.023 0.000 0.982 48 G CA 0.079 45.190 45.100 0.018 0.000 0.641 48 G HN 0.306 nan 8.290 nan 0.000 0.527 49 I N 1.508 122.095 120.570 0.029 0.000 2.529 49 I HA 0.212 4.377 4.170 -0.008 0.000 0.284 49 I C 0.821 176.955 176.117 0.028 0.000 1.082 49 I CA -0.044 61.278 61.300 0.037 0.000 1.406 49 I CB 0.827 38.855 38.000 0.046 0.000 1.405 49 I HN 0.160 nan 8.210 nan 0.000 0.548 50 Q N 5.610 125.426 119.800 0.027 0.000 2.296 50 Q HA 0.442 4.777 4.340 -0.008 0.000 0.257 50 Q C -1.067 174.943 176.000 0.016 0.000 0.942 50 Q CA -0.574 55.240 55.803 0.017 0.000 0.939 50 Q CB 1.901 30.645 28.738 0.011 0.000 1.198 50 Q HN 0.419 nan 8.270 nan 0.000 0.429 51 V N 1.542 121.466 119.914 0.017 0.000 2.459 51 V HA 0.690 4.805 4.120 -0.008 0.000 0.295 51 V C 0.333 176.437 176.094 0.016 0.000 1.029 51 V CA -0.783 61.527 62.300 0.017 0.000 0.874 51 V CB 1.717 33.553 31.823 0.022 0.000 0.985 51 V HN 0.864 nan 8.190 nan 0.000 0.438 52 G N 2.416 111.225 108.800 0.016 0.000 2.544 52 G HA2 0.594 4.550 3.960 -0.008 0.000 0.313 52 G HA3 0.594 4.550 3.960 -0.008 0.000 0.313 52 G C -1.336 173.573 174.900 0.015 0.000 1.316 52 G CA -0.604 44.508 45.100 0.019 0.000 0.944 52 G HN 0.784 nan 8.290 nan 0.000 0.489 53 V N 3.472 123.393 119.914 0.013 0.000 2.487 53 V HA 0.700 4.815 4.120 -0.008 0.000 0.298 53 V C -0.873 175.219 176.094 -0.003 0.000 1.028 53 V CA -0.611 61.695 62.300 0.010 0.000 0.860 53 V CB 1.631 33.461 31.823 0.012 0.000 0.991 53 V HN 0.492 nan 8.190 nan 0.000 0.427 54 V N 8.326 128.236 119.914 -0.006 0.000 2.394 54 V HA 0.519 4.635 4.120 -0.008 0.000 0.282 54 V C 0.031 176.117 176.094 -0.013 0.000 1.031 54 V CA -0.336 61.953 62.300 -0.019 0.000 0.881 54 V CB 1.492 33.302 31.823 -0.023 0.000 0.982 54 V HN 0.844 nan 8.190 nan 0.000 0.451 55 I N 3.803 124.361 120.570 -0.019 0.000 2.474 55 I HA 0.794 4.959 4.170 -0.008 0.000 0.294 55 I C 0.743 176.849 176.117 -0.018 0.000 1.005 55 I CA -0.118 61.170 61.300 -0.020 0.000 1.113 55 I CB 1.687 39.672 38.000 -0.026 0.000 1.289 55 I HN 0.690 nan 8.210 nan 0.000 0.436 56 G N 3.338 112.127 108.800 -0.018 0.000 2.525 56 G HA2 0.474 4.429 3.960 -0.008 0.000 0.287 56 G HA3 0.474 4.429 3.960 -0.008 0.000 0.287 56 G C 0.393 175.284 174.900 -0.015 0.000 1.350 56 G CA -0.084 45.010 45.100 -0.009 0.000 1.039 56 G HN 0.839 nan 8.290 nan 0.000 0.513 57 G N -1.805 106.993 108.800 -0.003 0.000 3.651 57 G HA2 0.345 4.300 3.960 -0.008 0.000 0.267 57 G HA3 0.345 4.300 3.960 -0.008 0.000 0.267 57 G C 1.273 176.164 174.900 -0.015 0.000 1.009 57 G CA 1.063 46.159 45.100 -0.006 0.000 0.866 57 G HN 1.015 nan 8.290 nan 0.000 0.488 58 G N 2.105 110.898 108.800 -0.011 0.000 2.568 58 G HA2 -0.269 3.686 3.960 -0.008 0.000 0.220 58 G HA3 -0.269 3.686 3.960 -0.008 0.000 0.220 58 G C 1.464 176.338 174.900 -0.043 0.000 1.104 58 G CA 1.257 46.350 45.100 -0.011 0.000 0.738 58 G HN 0.557 nan 8.290 nan 0.000 0.574 59 N N -0.030 118.617 118.700 -0.089 0.000 2.398 59 N HA 0.091 4.827 4.740 -0.008 0.000 0.188 59 N C 1.554 176.919 175.510 -0.242 0.000 1.122 59 N CA 0.400 53.366 53.050 -0.141 0.000 0.866 59 N CB 0.050 38.431 38.487 -0.178 0.000 0.970 59 N HN 0.425 nan 8.380 nan 0.000 0.462 60 L N -2.028 119.050 121.223 -0.242 0.000 2.691 60 L HA 0.444 4.779 4.340 -0.008 0.000 0.185 60 L C -0.368 176.056 176.870 -0.744 0.000 1.081 60 L CA 0.249 54.819 54.840 -0.449 0.000 0.865 60 L CB 0.308 42.154 42.059 -0.354 0.000 1.370 60 L HN -0.134 nan 8.230 nan 0.000 0.488 61 F N -0.533 119.456 119.950 0.066 0.000 2.641 61 F HA 0.511 5.034 4.527 -0.008 0.000 0.308 61 F C -0.530 175.289 175.800 0.031 0.000 1.105 61 F CA -0.719 57.314 58.000 0.056 0.000 0.964 61 F CB 2.005 41.035 39.000 0.049 0.000 1.294 61 F HN -0.245 nan 8.300 nan 0.000 0.442 62 R N 0.554 121.202 120.500 0.247 0.000 2.476 62 R HA 0.380 4.715 4.340 -0.008 0.000 0.305 62 R C 0.815 177.177 176.300 0.103 0.000 0.965 62 R CA -0.576 55.603 56.100 0.132 0.000 0.867 62 R CB 1.906 32.259 30.300 0.088 0.000 1.176 62 R HN 0.912 nan 8.270 nan 0.000 0.447 63 G N 1.892 110.726 108.800 0.057 0.000 2.553 63 G HA2 -0.373 3.582 3.960 -0.008 0.000 0.218 63 G HA3 -0.373 3.582 3.960 -0.008 0.000 0.218 63 G C 1.334 176.233 174.900 -0.002 0.000 1.195 63 G CA 1.262 46.362 45.100 0.000 0.000 0.779 63 G HN 0.655 nan 8.290 nan 0.000 0.577 64 A N 0.776 123.604 122.820 0.013 0.000 1.908 64 A HA 0.088 4.403 4.320 -0.008 0.000 0.218 64 A C 2.749 180.350 177.584 0.027 0.000 1.181 64 A CA 2.335 54.386 52.037 0.023 0.000 0.627 64 A CB -1.194 17.826 19.000 0.034 0.000 0.818 64 A HN 0.681 nan 8.150 nan 0.000 0.445 65 G N -0.256 108.569 108.800 0.040 0.000 2.440 65 G HA2 -0.175 3.780 3.960 -0.008 0.000 0.218 65 G HA3 -0.175 3.780 3.960 -0.008 0.000 0.218 65 G C 1.530 176.456 174.900 0.044 0.000 1.154 65 G CA 1.067 46.196 45.100 0.047 0.000 0.767 65 G HN 0.454 nan 8.290 nan 0.000 0.552 66 L N 0.631 121.880 121.223 0.045 0.000 2.141 66 L HA 0.007 4.342 4.340 -0.008 0.000 0.209 66 L C 3.338 180.204 176.870 -0.006 0.000 1.094 66 L CA 0.783 55.633 54.840 0.017 0.000 0.763 66 L CB -0.292 41.755 42.059 -0.020 0.000 0.908 66 L HN 0.303 nan 8.230 nan 0.000 0.437 67 A N 0.075 122.892 122.820 -0.005 0.000 1.930 67 A HA -0.186 4.130 4.320 -0.008 0.000 0.217 67 A C 2.336 179.923 177.584 0.004 0.000 1.175 67 A CA 1.394 53.427 52.037 -0.006 0.000 0.627 67 A CB -0.255 18.747 19.000 0.003 0.000 0.815 67 A HN 0.295 nan 8.150 nan 0.000 0.443 68 K N -0.275 120.132 120.400 0.011 0.000 2.057 68 K HA -0.048 4.267 4.320 -0.008 0.000 0.207 68 K C 2.083 178.687 176.600 0.007 0.000 1.049 68 K CA 1.068 57.361 56.287 0.011 0.000 0.931 68 K CB -0.307 32.201 32.500 0.014 0.000 0.714 68 K HN 0.423 nan 8.250 nan 0.000 0.440 69 A N 1.192 124.017 122.820 0.007 0.000 2.225 69 A HA 0.102 4.418 4.320 -0.008 0.000 0.215 69 A C 0.897 178.479 177.584 -0.003 0.000 1.164 69 A CA 1.250 53.289 52.037 0.004 0.000 0.710 69 A CB -0.459 18.546 19.000 0.008 0.000 0.780 69 A HN 0.461 nan 8.150 nan 0.000 0.473 73 R N 1.443 121.900 120.500 -0.072 0.000 2.119 73 R HA -0.045 4.291 4.340 -0.008 0.000 0.246 73 R C 1.245 177.381 176.300 -0.274 0.000 1.146 73 R CA 1.967 57.993 56.100 -0.123 0.000 0.962 73 R CB -0.737 29.543 30.300 -0.034 0.000 0.863 73 R HN 0.483 nan 8.270 nan 0.000 0.442 74 V N -0.482 119.251 119.914 -0.302 0.000 2.295 74 V HA -0.212 3.904 4.120 -0.008 0.000 0.246 74 V C 2.352 178.140 176.094 -0.511 0.000 1.049 74 V CA 1.827 63.856 62.300 -0.452 0.000 1.024 74 V CB -0.427 31.180 31.823 -0.360 0.000 0.648 74 V HN 0.205 nan 8.190 nan 0.000 0.447 75 V N 0.968 120.666 119.914 -0.361 0.000 2.407 75 V HA -0.196 3.920 4.120 -0.008 0.000 0.248 75 V C 2.609 178.600 176.094 -0.171 0.000 1.055 75 V CA 2.113 64.252 62.300 -0.268 0.000 1.049 75 V CB -1.409 30.321 31.823 -0.156 0.000 0.662 75 V HN 0.625 nan 8.190 nan 0.000 0.455 76 G N -0.418 108.282 108.800 -0.167 0.000 2.418 76 G HA2 -0.238 3.717 3.960 -0.008 0.000 0.217 76 G HA3 -0.238 3.717 3.960 -0.008 0.000 0.217 76 G C 1.250 176.100 174.900 -0.083 0.000 1.158 76 G CA 0.961 45.987 45.100 -0.122 0.000 0.771 76 G HN 0.497 nan 8.290 nan 0.000 0.545 77 D N -0.090 120.237 120.400 -0.122 0.000 2.178 77 D HA 0.012 4.647 4.640 -0.008 0.000 0.202 77 D C 1.135 177.486 176.300 0.085 0.000 0.974 77 D CA 0.324 54.295 54.000 -0.049 0.000 0.841 77 D CB -0.218 40.499 40.800 -0.137 0.000 0.953 77 D HN 0.464 nan 8.370 nan 0.000 0.478 83 A N 0.635 123.513 122.820 0.097 0.000 1.930 83 A HA -0.156 4.160 4.320 -0.008 0.000 0.217 83 A C 2.211 179.809 177.584 0.024 0.000 1.175 83 A CA 2.425 54.515 52.037 0.088 0.000 0.627 83 A CB -0.686 18.397 19.000 0.137 0.000 0.815 83 A HN 0.511 nan 8.150 nan 0.000 0.443 84 T N -2.550 112.017 114.554 0.022 0.000 2.915 84 T HA 0.067 4.412 4.350 -0.008 0.000 0.269 84 T C 1.013 175.707 174.700 -0.011 0.000 1.071 84 T CA 0.902 63.001 62.100 -0.002 0.000 1.132 84 T CB -0.809 68.059 68.868 -0.001 0.000 0.878 84 T HN 0.038 nan 8.240 nan 0.000 0.479 88 G N 1.948 110.722 108.800 -0.043 0.000 2.442 88 G HA2 -0.190 3.765 3.960 -0.008 0.000 0.219 88 G HA3 -0.190 3.765 3.960 -0.008 0.000 0.219 88 G C 1.501 176.366 174.900 -0.057 0.000 1.141 88 G CA 1.159 46.233 45.100 -0.044 0.000 0.763 88 G HN 0.186 nan 8.290 nan 0.000 0.554 89 L N 1.199 122.391 121.223 -0.051 0.000 2.056 89 L HA 0.371 4.707 4.340 -0.008 0.000 0.207 89 L C 2.236 179.062 176.870 -0.073 0.000 1.078 89 L CA 0.988 55.793 54.840 -0.057 0.000 0.749 89 L CB -0.889 41.148 42.059 -0.037 0.000 0.901 89 L HN 0.289 nan 8.230 nan 0.000 0.433 93 D N 0.905 121.150 120.400 -0.258 0.000 2.123 93 D HA -0.018 4.617 4.640 -0.008 0.000 0.196 93 D C 1.625 177.854 176.300 -0.119 0.000 0.992 93 D CA 1.892 55.790 54.000 -0.170 0.000 0.833 93 D CB 0.105 40.855 40.800 -0.083 0.000 0.954 93 D HN 0.432 nan 8.370 nan 0.000 0.455 94 A N -0.321 122.434 122.820 -0.108 0.000 1.972 94 A HA -0.102 4.213 4.320 -0.008 0.000 0.219 94 A C 2.016 179.552 177.584 -0.080 0.000 1.169 94 A CA 0.872 52.861 52.037 -0.080 0.000 0.635 94 A CB -0.560 18.402 19.000 -0.064 0.000 0.810 94 A HN 0.311 nan 8.150 nan 0.000 0.446 95 L N -0.768 120.395 121.223 -0.100 0.000 2.044 95 L HA -0.079 4.256 4.340 -0.008 0.000 0.205 95 L C 2.280 179.152 176.870 0.003 0.000 1.075 95 L CA 2.004 56.808 54.840 -0.059 0.000 0.747 95 L CB -1.338 40.672 42.059 -0.081 0.000 0.903 95 L HN 0.570 nan 8.230 nan 0.000 0.435 96 H N -1.200 117.816 119.070 -0.090 0.000 2.353 96 H HA -0.105 4.448 4.556 -0.005 0.000 0.300 96 H C 2.115 177.287 175.328 -0.260 0.000 1.090 96 H CA 0.919 56.895 56.048 -0.120 0.000 1.327 96 H CB 0.154 29.866 29.762 -0.084 0.000 1.383 96 H HN 0.220 nan 8.280 nan 0.000 0.508 97 R N 0.363 120.785 120.500 -0.131 0.000 2.285 97 R HA 0.005 4.341 4.340 -0.008 0.000 0.213 97 R C 1.549 177.532 176.300 -0.528 0.000 1.068 97 R CA 0.629 56.533 56.100 -0.325 0.000 1.004 97 R CB 0.259 30.457 30.300 -0.169 0.000 0.873 97 R HN 0.207 nan 8.270 nan 0.000 0.467 98 A N -0.422 122.205 122.820 -0.322 0.000 2.460 98 A HA 0.111 4.427 4.320 -0.008 0.000 0.258 98 A C -0.549 177.005 177.584 -0.050 0.000 1.300 98 A CA -0.456 51.482 52.037 -0.164 0.000 0.913 98 A CB -0.105 18.877 19.000 -0.030 0.000 1.031 98 A HN 0.428 nan 8.150 nan 0.000 0.512 99 Y N -2.549 117.779 120.300 0.047 0.000 3.389 99 Y HA -0.185 4.359 4.550 -0.010 0.000 0.213 99 Y C -0.117 175.808 175.900 0.042 0.000 1.272 99 Y CA 0.259 58.380 58.100 0.035 0.000 1.444 99 Y CB -2.582 35.889 38.460 0.018 0.000 1.445 99 Y HN 0.128 nan 8.280 nan 0.000 0.583 100 V N 0.471 120.455 119.914 0.116 0.000 2.495 100 V HA 0.267 4.383 4.120 -0.008 0.000 0.298 100 V C 0.412 176.592 176.094 0.144 0.000 1.031 100 V CA -1.419 60.948 62.300 0.111 0.000 0.871 100 V CB 1.964 33.834 31.823 0.077 0.000 0.988 100 V HN 0.355 nan 8.190 nan 0.000 0.432 101 N N 2.828 121.592 118.700 0.106 0.000 2.452 101 N HA 0.534 5.270 4.740 -0.008 0.000 0.266 101 N C -0.232 175.357 175.510 0.133 0.000 1.209 101 N CA 0.097 53.211 53.050 0.105 0.000 0.929 101 N CB 0.807 39.327 38.487 0.054 0.000 1.063 101 N HN 0.928 nan 8.380 nan 0.000 0.472 102 A N 2.581 125.537 122.820 0.225 0.000 2.549 102 A HA 0.685 5.000 4.320 -0.008 0.000 0.297 102 A C -1.015 176.670 177.584 0.168 0.000 1.061 102 A CA -0.866 51.251 52.037 0.135 0.000 0.690 102 A CB 1.565 20.574 19.000 0.015 0.000 1.287 102 A HN 0.483 nan 8.150 nan 0.000 0.402 103 R N 0.751 121.294 120.500 0.071 0.000 2.628 103 R HA 0.578 4.913 4.340 -0.008 0.000 0.288 103 R C -1.188 175.127 176.300 0.026 0.000 0.980 103 R CA -0.624 55.513 56.100 0.061 0.000 0.891 103 R CB 1.748 32.078 30.300 0.050 0.000 1.188 103 R HN 0.715 nan 8.270 nan 0.000 0.450 107 A N 3.778 126.610 122.820 0.020 0.000 1.902 107 A HA 0.159 4.474 4.320 -0.008 0.000 0.217 107 A C 1.080 178.672 177.584 0.012 0.000 1.181 107 A CA 1.462 53.507 52.037 0.013 0.000 0.623 107 A CB -0.834 18.130 19.000 -0.060 0.000 0.818 107 A HN 1.176 nan 8.150 nan 0.000 0.443 108 I N -1.197 119.361 120.570 -0.019 0.000 2.297 108 I HA 0.341 4.506 4.170 -0.008 0.000 0.291 108 I C -2.622 173.485 176.117 -0.016 0.000 1.033 108 I CA -2.660 58.617 61.300 -0.037 0.000 1.253 108 I CB 1.209 39.153 38.000 -0.094 0.000 1.396 108 I HN -0.043 nan 8.210 nan 0.000 0.476 109 P HA 0.060 nan 4.420 nan 0.000 0.256 109 P C -0.858 176.439 177.300 -0.005 0.000 1.173 109 P CA 0.639 63.742 63.100 0.005 0.000 0.768 109 P CB 0.738 32.441 31.700 0.006 0.000 0.758 110 L N 3.668 124.890 121.223 -0.000 0.000 2.283 110 L HA 0.537 4.872 4.340 -0.008 0.000 0.259 110 L C 0.358 177.230 176.870 0.002 0.000 1.027 110 L CA -0.972 53.866 54.840 -0.003 0.000 0.828 110 L CB 2.052 44.108 42.059 -0.005 0.000 1.380 110 L HN 0.281 nan 8.230 nan 0.000 0.425 114 C N 1.081 120.388 119.300 0.012 0.000 3.253 114 C HA 0.740 5.195 4.460 -0.008 0.000 0.362 114 C C -0.605 174.396 174.990 0.018 0.000 1.487 114 C CA -0.861 58.167 59.018 0.017 0.000 1.179 114 C CB 1.161 28.909 27.740 0.014 0.000 1.660 114 C HN 0.682 nan 8.230 nan 0.000 0.438 115 D N 1.265 121.679 120.400 0.023 0.000 2.371 115 D HA 0.486 5.121 4.640 -0.008 0.000 0.242 115 D C -0.043 176.277 176.300 0.033 0.000 1.218 115 D CA 0.459 54.473 54.000 0.022 0.000 0.945 115 D CB 0.834 41.647 40.800 0.022 0.000 1.137 115 D HN 0.770 nan 8.370 nan 0.000 0.464 116 S N -0.021 115.696 115.700 0.028 0.000 2.489 116 S HA 0.256 4.722 4.470 -0.008 0.000 0.291 116 S C -0.949 173.691 174.600 0.067 0.000 1.151 116 S CA -0.748 57.480 58.200 0.047 0.000 1.082 116 S CB 0.154 63.369 63.200 0.026 0.000 1.019 116 S HN 0.346 nan 8.310 nan 0.000 0.492 117 Y N 4.131 124.434 120.300 0.004 0.000 2.620 117 Y HA 0.372 4.918 4.550 -0.007 0.000 0.330 117 Y C 0.157 176.076 175.900 0.033 0.000 1.186 117 Y CA 0.654 58.763 58.100 0.015 0.000 1.467 117 Y CB 0.388 38.857 38.460 0.016 0.000 1.262 117 Y HN 0.540 nan 8.280 nan 0.000 0.550 118 S N 6.553 121.756 115.700 -0.829 0.000 2.677 118 S HA 0.117 4.582 4.470 -0.008 0.000 0.283 118 S C -0.019 174.131 174.600 -0.749 0.000 1.159 118 S CA -0.861 56.958 58.200 -0.636 0.000 1.001 118 S CB 0.028 63.073 63.200 -0.258 0.000 1.032 118 S HN 0.931 nan 8.310 nan 0.000 0.487 119 W N 5.789 126.658 121.300 -0.719 0.000 2.332 119 W HA -0.129 4.531 4.660 -0.000 0.000 0.321 119 W C 2.084 178.495 176.519 -0.179 0.000 1.219 119 W CA 2.768 59.905 57.345 -0.347 0.000 1.277 119 W CB -0.784 28.606 29.460 -0.117 0.000 1.161 119 W HN 0.830 nan 8.180 nan 0.000 0.476 120 A N -0.090 122.593 122.820 -0.228 0.000 1.940 120 A HA -0.270 4.045 4.320 -0.008 0.000 0.219 120 A C 1.847 179.211 177.584 -0.367 0.000 1.176 120 A CA 2.283 54.047 52.037 -0.455 0.000 0.631 120 A CB -1.058 17.877 19.000 -0.108 0.000 0.814 120 A HN 0.430 nan 8.150 nan 0.000 0.446 121 E N 0.145 120.193 120.200 -0.252 0.000 2.072 121 E HA -0.036 4.310 4.350 -0.008 0.000 0.191 121 E C 2.057 178.539 176.600 -0.197 0.000 0.985 121 E CA 1.507 57.793 56.400 -0.191 0.000 0.801 121 E CB -0.495 29.116 29.700 -0.149 0.000 0.750 121 E HN 0.471 nan 8.360 nan 0.000 0.452 122 A N 0.936 123.615 122.820 -0.236 0.000 1.883 122 A HA -0.170 4.145 4.320 -0.008 0.000 0.217 122 A C 2.170 179.640 177.584 -0.191 0.000 1.186 122 A CA 1.634 53.582 52.037 -0.148 0.000 0.624 122 A CB -0.697 18.277 19.000 -0.044 0.000 0.822 122 A HN 0.334 nan 8.150 nan 0.000 0.444 123 I N 0.011 120.366 120.570 -0.359 0.000 2.264 123 I HA -0.184 3.981 4.170 -0.008 0.000 0.248 123 I C 2.743 178.726 176.117 -0.223 0.000 1.111 123 I CA 1.947 63.041 61.300 -0.343 0.000 1.382 123 I CB -1.434 36.210 38.000 -0.593 0.000 1.060 123 I HN 0.427 nan 8.210 nan 0.000 0.418 124 S N 0.760 116.330 115.700 -0.217 0.000 2.368 124 S HA -0.107 4.358 4.470 -0.008 0.000 0.225 124 S C 2.154 176.698 174.600 -0.094 0.000 1.030 124 S CA 1.029 59.145 58.200 -0.140 0.000 0.999 124 S CB -0.180 62.943 63.200 -0.128 0.000 0.844 124 S HN 0.374 nan 8.310 nan 0.000 0.459 125 L N 0.931 122.102 121.223 -0.088 0.000 2.046 125 L HA -0.090 4.246 4.340 -0.008 0.000 0.208 125 L C 2.467 179.314 176.870 -0.038 0.000 1.077 125 L CA 1.104 55.914 54.840 -0.049 0.000 0.747 125 L CB -0.536 41.502 42.059 -0.035 0.000 0.896 125 L HN 0.343 nan 8.230 nan 0.000 0.432 126 L N -0.698 120.496 121.223 -0.050 0.000 2.027 126 L HA -0.185 4.150 4.340 -0.008 0.000 0.206 126 L C 2.788 179.639 176.870 -0.031 0.000 1.074 126 L CA 1.250 56.070 54.840 -0.033 0.000 0.745 126 L CB -0.485 41.552 42.059 -0.038 0.000 0.898 126 L HN 0.177 nan 8.230 nan 0.000 0.433 127 R N 0.007 120.478 120.500 -0.049 0.000 2.159 127 R HA -0.156 4.179 4.340 -0.008 0.000 0.237 127 R C 1.102 177.386 176.300 -0.026 0.000 1.131 127 R CA 1.251 57.328 56.100 -0.038 0.000 0.982 127 R CB -0.395 29.873 30.300 -0.053 0.000 0.868 127 R HN 0.322 nan 8.270 nan 0.000 0.453 128 N N 0.813 119.496 118.700 -0.028 0.000 2.322 128 N HA 0.027 4.762 4.740 -0.008 0.000 0.216 128 N C -0.754 174.752 175.510 -0.007 0.000 1.144 128 N CA -0.055 52.984 53.050 -0.017 0.000 0.830 128 N CB 0.225 38.699 38.487 -0.021 0.000 1.034 128 N HN 0.108 nan 8.380 nan 0.000 0.484 129 N N 0.411 119.108 118.700 -0.003 0.000 2.735 129 N HA -0.228 4.507 4.740 -0.008 0.000 0.248 129 N C -0.838 174.680 175.510 0.014 0.000 1.083 129 N CA 0.792 53.846 53.050 0.007 0.000 0.703 129 N CB -0.960 37.533 38.487 0.010 0.000 1.005 129 N HN 0.465 nan 8.380 nan 0.000 0.550 130 R N -0.044 120.463 120.500 0.011 0.000 2.532 130 R HA 0.536 4.872 4.340 -0.008 0.000 0.295 130 R C 0.092 176.405 176.300 0.023 0.000 0.968 130 R CA -0.776 55.338 56.100 0.022 0.000 0.916 130 R CB 1.641 31.953 30.300 0.020 0.000 1.124 130 R HN -0.136 nan 8.270 nan 0.000 0.463 131 V N 3.568 123.501 119.914 0.032 0.000 2.530 131 V HA 0.128 4.244 4.120 -0.008 0.000 0.282 131 V C 0.072 176.180 176.094 0.024 0.000 1.048 131 V CA -0.280 62.035 62.300 0.025 0.000 0.997 131 V CB 1.437 33.273 31.823 0.023 0.000 0.987 131 V HN 0.427 nan 8.190 nan 0.000 0.477 132 V N 6.835 126.762 119.914 0.022 0.000 2.384 132 V HA 0.466 4.581 4.120 -0.008 0.000 0.287 132 V C -0.092 176.017 176.094 0.025 0.000 1.020 132 V CA -0.399 61.919 62.300 0.030 0.000 0.850 132 V CB 1.581 33.429 31.823 0.042 0.000 0.987 132 V HN 0.650 nan 8.190 nan 0.000 0.436 133 I N 5.972 126.553 120.570 0.018 0.000 2.312 133 I HA 0.330 4.495 4.170 -0.008 0.000 0.290 133 I C -0.870 175.254 176.117 0.013 0.000 1.008 133 I CA -0.608 60.694 61.300 0.003 0.000 1.226 133 I CB 1.385 39.373 38.000 -0.019 0.000 1.371 133 I HN 0.245 nan 8.210 nan 0.000 0.468 134 L N 6.140 127.361 121.223 -0.004 0.000 2.255 134 L HA 0.427 4.762 4.340 -0.008 0.000 0.289 134 L C 0.303 177.148 176.870 -0.043 0.000 1.046 134 L CA 0.182 55.004 54.840 -0.029 0.000 0.816 134 L CB 0.558 42.559 42.059 -0.096 0.000 1.197 134 L HN 0.547 nan 8.230 nan 0.000 0.427 135 S N 1.791 117.474 115.700 -0.029 0.000 2.747 135 S HA 0.741 5.206 4.470 -0.008 0.000 0.300 135 S C 0.724 175.302 174.600 -0.038 0.000 1.121 135 S CA -0.008 58.175 58.200 -0.029 0.000 0.995 135 S CB 1.701 64.891 63.200 -0.016 0.000 1.113 135 S HN 0.797 nan 8.310 nan 0.000 0.547 136 A N -0.062 122.741 122.820 -0.029 0.000 2.847 136 A HA -0.029 4.286 4.320 -0.008 0.000 0.263 136 A C 1.456 179.014 177.584 -0.044 0.000 1.391 136 A CA 1.431 53.448 52.037 -0.032 0.000 0.866 136 A CB -2.296 16.680 19.000 -0.040 0.000 1.057 136 A HN 2.388 nan 8.150 nan 0.000 0.673 137 G N -0.975 107.798 108.800 -0.045 0.000 2.698 137 G HA2 -0.306 3.649 3.960 -0.008 0.000 0.337 137 G HA3 -0.306 3.649 3.960 -0.008 0.000 0.337 137 G C 1.651 176.489 174.900 -0.104 0.000 1.286 137 G CA 2.712 47.780 45.100 -0.053 0.000 1.000 137 G HN 2.326 nan 8.290 nan 0.000 0.547 138 T N -1.485 113.006 114.554 -0.105 0.000 3.100 138 T HA 0.418 4.764 4.350 -0.008 0.000 0.253 138 T C 2.441 177.045 174.700 -0.161 0.000 1.118 138 T CA 1.627 63.615 62.100 -0.187 0.000 1.058 138 T CB 0.180 68.847 68.868 -0.335 0.000 0.953 138 T HN 2.723 nan 8.240 nan 0.000 0.515 139 G N 1.296 110.037 108.800 -0.099 0.000 2.241 139 G HA2 -0.230 3.725 3.960 -0.008 0.000 0.244 139 G HA3 -0.230 3.725 3.960 -0.008 0.000 0.244 139 G C -0.019 174.856 174.900 -0.043 0.000 0.998 139 G CA -0.058 44.998 45.100 -0.073 0.000 0.621 139 G HN 0.624 nan 8.290 nan 0.000 0.519 140 N N 1.563 120.234 118.700 -0.049 0.000 2.430 140 N HA 0.587 5.322 4.740 -0.008 0.000 0.298 140 N C -2.431 173.180 175.510 0.168 0.000 1.130 140 N CA -1.103 51.975 53.050 0.047 0.000 0.894 140 N CB 2.326 40.795 38.487 -0.029 0.000 1.209 140 N HN 0.198 nan 8.380 nan 0.000 0.503 141 P HA 0.286 nan 4.420 nan 0.000 0.276 141 P C -0.286 177.102 177.300 0.146 0.000 1.261 141 P CA -0.089 62.998 63.100 -0.023 0.000 0.800 141 P CB 0.706 32.199 31.700 -0.346 0.000 1.066 142 F N -4.880 115.159 119.950 0.148 0.000 2.748 142 F HA -0.225 4.298 4.527 -0.008 0.000 0.370 142 F C 0.312 176.055 175.800 -0.095 0.000 0.620 142 F CA 0.795 58.807 58.000 0.020 0.000 1.233 142 F CB -2.552 36.431 39.000 -0.028 0.000 1.708 142 F HN 0.099 nan 8.300 nan 0.000 0.298 143 F N -0.823 119.204 119.950 0.128 0.000 2.557 143 F HA 0.674 5.197 4.527 -0.007 0.000 0.336 143 F C 0.785 176.618 175.800 0.055 0.000 1.058 143 F CA -0.644 57.411 58.000 0.092 0.000 0.988 143 F CB 1.557 40.601 39.000 0.073 0.000 1.275 143 F HN -0.241 nan 8.300 nan 0.000 0.488 144 T N -1.285 113.414 114.554 0.241 0.000 2.942 144 T HA 0.288 4.633 4.350 -0.008 0.000 0.289 144 T C 0.962 175.739 174.700 0.129 0.000 1.044 144 T CA -0.025 62.158 62.100 0.140 0.000 1.023 144 T CB 1.282 70.205 68.868 0.093 0.000 1.123 144 T HN 0.769 nan 8.240 nan 0.000 0.512 145 T N 0.074 114.674 114.554 0.078 0.000 2.962 145 T HA -0.065 4.280 4.350 -0.008 0.000 0.270 145 T C 1.202 175.932 174.700 0.051 0.000 1.088 145 T CA 1.173 63.303 62.100 0.050 0.000 1.127 145 T CB -0.305 68.578 68.868 0.024 0.000 0.883 145 T HN 0.552 nan 8.240 nan 0.000 0.493 146 D N 1.358 121.798 120.400 0.067 0.000 2.144 146 D HA -0.022 4.614 4.640 -0.008 0.000 0.199 146 D C 2.430 178.784 176.300 0.091 0.000 0.984 146 D CA 0.963 55.007 54.000 0.074 0.000 0.834 146 D CB -0.364 40.486 40.800 0.084 0.000 0.955 146 D HN 0.386 nan 8.370 nan 0.000 0.465 147 S N 0.288 116.062 115.700 0.124 0.000 2.348 147 S HA -0.158 4.307 4.470 -0.008 0.000 0.221 147 S C 2.103 176.748 174.600 0.075 0.000 1.033 147 S CA 1.232 59.524 58.200 0.154 0.000 1.010 147 S CB -0.251 63.138 63.200 0.315 0.000 0.891 147 S HN 0.371 nan 8.310 nan 0.000 0.442 148 A N 1.448 124.292 122.820 0.040 0.000 1.940 148 A HA 0.039 4.355 4.320 -0.008 0.000 0.219 148 A C 2.319 179.881 177.584 -0.037 0.000 1.176 148 A CA 1.808 53.825 52.037 -0.035 0.000 0.631 148 A CB -1.039 17.928 19.000 -0.054 0.000 0.814 148 A HN 0.524 nan 8.150 nan 0.000 0.446 149 A N -0.960 121.858 122.820 -0.004 0.000 1.877 149 A HA -0.181 4.135 4.320 -0.008 0.000 0.216 149 A C 2.315 179.899 177.584 -0.001 0.000 1.186 149 A CA 1.740 53.777 52.037 -0.001 0.000 0.620 149 A CB -1.250 17.763 19.000 0.022 0.000 0.822 149 A HN 0.615 nan 8.150 nan 0.000 0.443 150 C N -1.416 117.893 119.300 0.014 0.000 2.440 150 C HA 0.015 4.470 4.460 -0.008 0.000 0.278 150 C C 2.542 177.506 174.990 -0.043 0.000 1.295 150 C CA 0.947 59.967 59.018 0.002 0.000 1.738 150 C CB -1.388 26.370 27.740 0.029 0.000 1.987 150 C HN 0.687 nan 8.230 nan 0.000 0.492 151 L N 1.293 122.486 121.223 -0.050 0.000 2.005 151 L HA -0.061 4.275 4.340 -0.008 0.000 0.207 151 L C 2.658 179.481 176.870 -0.078 0.000 1.072 151 L CA 1.935 56.722 54.840 -0.089 0.000 0.744 151 L CB -0.629 41.373 42.059 -0.095 0.000 0.895 151 L HN 0.128 nan 8.230 nan 0.000 0.433 152 R N 0.192 120.646 120.500 -0.077 0.000 2.096 152 R HA -0.026 4.309 4.340 -0.008 0.000 0.235 152 R C 2.242 178.547 176.300 0.007 0.000 1.127 152 R CA 1.154 57.223 56.100 -0.051 0.000 0.968 152 R CB -1.768 28.467 30.300 -0.108 0.000 0.861 152 R HN 0.576 nan 8.270 nan 0.000 0.440 153 G N 1.041 109.834 108.800 -0.012 0.000 2.442 153 G HA2 -0.213 3.742 3.960 -0.008 0.000 0.219 153 G HA3 -0.213 3.742 3.960 -0.008 0.000 0.219 153 G C 1.594 176.497 174.900 0.004 0.000 1.141 153 G CA 0.538 45.638 45.100 -0.000 0.000 0.763 153 G HN 0.269 nan 8.290 nan 0.000 0.554 154 I N -0.021 120.527 120.570 -0.036 0.000 2.500 154 I HA -0.026 4.139 4.170 -0.008 0.000 0.252 154 I C 2.696 178.813 176.117 0.001 0.000 1.142 154 I CA 0.696 61.956 61.300 -0.067 0.000 1.451 154 I CB -0.103 37.748 38.000 -0.249 0.000 1.093 154 I HN 0.220 nan 8.210 nan 0.000 0.430 155 E N 1.139 121.366 120.200 0.044 0.000 2.015 155 E HA -0.211 4.135 4.350 -0.008 0.000 0.191 155 E C 2.135 178.977 176.600 0.405 0.000 0.991 155 E CA 1.637 58.142 56.400 0.176 0.000 0.802 155 E CB -0.128 29.714 29.700 0.237 0.000 0.759 155 E HN 0.579 nan 8.360 nan 0.000 0.447 156 I N -1.198 119.548 120.570 0.294 0.000 3.444 156 I HA 0.046 4.211 4.170 -0.008 0.000 0.287 156 I C -0.346 175.858 176.117 0.144 0.000 1.302 156 I CA 0.465 61.895 61.300 0.216 0.000 1.368 156 I CB -0.201 37.868 38.000 0.116 0.000 1.048 156 I HN 0.033 nan 8.210 nan 0.000 0.487 157 E N 1.120 121.401 120.200 0.136 0.000 2.340 157 E HA -0.177 4.168 4.350 -0.008 0.000 0.240 157 E C 0.438 177.072 176.600 0.057 0.000 1.154 157 E CA 0.148 56.604 56.400 0.093 0.000 0.717 157 E CB -1.202 28.566 29.700 0.113 0.000 1.250 157 E HN 0.776 nan 8.360 nan 0.000 0.386 158 A N 0.242 123.083 122.820 0.036 0.000 2.386 158 A HA 0.199 4.514 4.320 -0.008 0.000 0.246 158 A C 0.879 178.462 177.584 -0.001 0.000 1.089 158 A CA 0.579 52.619 52.037 0.005 0.000 0.790 158 A CB 0.256 19.244 19.000 -0.019 0.000 1.042 158 A HN 0.458 nan 8.150 nan 0.000 0.497 159 N N -1.372 117.312 118.700 -0.027 0.000 2.415 159 N HA 0.243 4.979 4.740 -0.008 0.000 0.176 159 N C -0.165 175.290 175.510 -0.091 0.000 1.042 159 N CA 0.834 53.883 53.050 -0.002 0.000 0.902 159 N CB 0.584 39.125 38.487 0.089 0.000 0.986 159 N HN 0.452 nan 8.380 nan 0.000 0.447 160 V N -0.297 119.489 119.914 -0.214 0.000 3.236 160 V HA 0.307 4.422 4.120 -0.008 0.000 0.287 160 V C -1.807 174.180 176.094 -0.178 0.000 1.491 160 V CA -0.836 61.316 62.300 -0.247 0.000 1.037 160 V CB 1.967 33.429 31.823 -0.602 0.000 1.160 160 V HN -0.340 nan 8.190 nan 0.000 0.453 161 V N 5.715 125.580 119.914 -0.081 0.000 2.417 161 V HA 0.535 4.651 4.120 -0.008 0.000 0.291 161 V C -0.261 175.843 176.094 0.017 0.000 1.024 161 V CA -0.478 61.810 62.300 -0.020 0.000 0.861 161 V CB 1.468 33.306 31.823 0.026 0.000 0.985 161 V HN 0.667 nan 8.190 nan 0.000 0.436 162 L N 5.253 126.511 121.223 0.058 0.000 2.277 162 L HA 0.511 4.846 4.340 -0.008 0.000 0.284 162 L C 0.243 177.258 176.870 0.242 0.000 1.028 162 L CA -0.349 54.610 54.840 0.197 0.000 0.835 162 L CB 1.099 43.293 42.059 0.225 0.000 1.215 162 L HN 0.547 nan 8.230 nan 0.000 0.425 163 K N 3.404 123.917 120.400 0.187 0.000 2.273 163 K HA 0.496 4.811 4.320 -0.008 0.000 0.287 163 K C -0.156 176.336 176.600 -0.180 0.000 1.089 163 K CA -0.379 55.935 56.287 0.045 0.000 0.909 163 K CB 0.968 33.497 32.500 0.049 0.000 1.123 163 K HN 0.678 nan 8.250 nan 0.000 0.473 164 A N 3.596 126.217 122.820 -0.332 0.000 2.362 164 A HA 0.324 4.639 4.320 -0.008 0.000 0.276 164 A C 0.237 177.569 177.584 -0.420 0.000 1.153 164 A CA -0.213 51.354 52.037 -0.783 0.000 0.813 164 A CB 0.399 19.106 19.000 -0.488 0.000 1.081 164 A HN 0.864 nan 8.150 nan 0.000 0.507 165 T N -0.459 113.843 114.554 -0.421 0.000 2.626 165 T HA 0.505 4.851 4.350 -0.008 0.000 0.279 165 T C 0.402 175.009 174.700 -0.156 0.000 0.983 165 T CA -0.538 61.442 62.100 -0.200 0.000 1.059 165 T CB 1.126 69.926 68.868 -0.113 0.000 1.396 165 T HN 0.401 nan 8.240 nan 0.000 0.519 166 K N 0.196 120.543 120.400 -0.088 0.000 2.358 166 K HA 0.389 4.704 4.320 -0.008 0.000 0.200 166 K C 0.272 176.847 176.600 -0.042 0.000 1.030 166 K CA -0.052 56.196 56.287 -0.064 0.000 1.097 166 K CB 0.662 33.126 32.500 -0.059 0.000 0.862 166 K HN 0.558 nan 8.250 nan 0.000 0.534 167 V N -2.151 117.755 119.914 -0.014 0.000 2.960 167 V HA 0.328 4.443 4.120 -0.008 0.000 0.315 167 V C 0.094 176.286 176.094 0.163 0.000 1.087 167 V CA -0.854 61.474 62.300 0.046 0.000 0.982 167 V CB 1.821 33.654 31.823 0.017 0.000 1.039 167 V HN -0.126 nan 8.190 nan 0.000 0.437 168 D N 1.651 122.222 120.400 0.285 0.000 2.392 168 D HA 0.389 5.024 4.640 -0.008 0.000 0.228 168 D C 0.825 177.258 176.300 0.223 0.000 1.003 168 D CA 1.917 56.069 54.000 0.253 0.000 0.917 168 D CB 0.275 41.221 40.800 0.243 0.000 0.890 168 D HN 1.144 nan 8.370 nan 0.000 0.532 169 G N -1.690 107.276 108.800 0.276 0.000 2.399 169 G HA2 0.180 4.136 3.960 -0.008 0.000 0.256 169 G HA3 0.180 4.136 3.960 -0.008 0.000 0.256 169 G C -1.592 173.388 174.900 0.134 0.000 1.236 169 G CA -0.679 44.493 45.100 0.120 0.000 0.914 169 G HN -0.090 nan 8.290 nan 0.000 0.482 170 V N 1.463 121.374 119.914 -0.004 0.000 2.385 170 V HA 0.573 4.689 4.120 -0.008 0.000 0.269 170 V C -0.508 175.534 176.094 -0.087 0.000 1.043 170 V CA -0.120 62.193 62.300 0.021 0.000 0.906 170 V CB 0.156 31.968 31.823 -0.018 0.000 0.995 170 V HN 0.427 nan 8.190 nan 0.000 0.467 171 F N 2.261 122.227 119.950 0.027 0.000 2.450 171 F HA 0.355 4.877 4.527 -0.008 0.000 0.328 171 F C 1.878 177.688 175.800 0.016 0.000 1.068 171 F CA -0.239 57.789 58.000 0.047 0.000 1.007 171 F CB 1.560 40.580 39.000 0.034 0.000 1.251 171 F HN 0.579 nan 8.300 nan 0.000 0.492 172 T N -1.169 113.517 114.554 0.219 0.000 2.951 172 T HA 0.420 4.766 4.350 -0.008 0.000 0.268 172 T C 0.423 175.180 174.700 0.096 0.000 1.073 172 T CA 0.763 62.930 62.100 0.111 0.000 1.134 172 T CB -0.164 68.783 68.868 0.132 0.000 0.884 172 T HN 0.662 nan 8.240 nan 0.000 0.479 173 A N 0.422 123.327 122.820 0.141 0.000 2.610 173 A HA 0.504 4.820 4.320 -0.008 0.000 0.291 173 A C -1.277 176.341 177.584 0.057 0.000 1.086 173 A CA -0.761 51.321 52.037 0.075 0.000 0.677 173 A CB 0.803 19.833 19.000 0.051 0.000 1.278 173 A HN 0.147 nan 8.150 nan 0.000 0.414 174 D N 2.032 122.433 120.400 0.001 0.000 2.455 174 D HA 0.031 4.666 4.640 -0.008 0.000 0.265 174 D C -1.044 175.187 176.300 -0.115 0.000 1.284 174 D CA -0.652 53.314 54.000 -0.056 0.000 0.944 174 D CB 0.892 41.664 40.800 -0.047 0.000 1.121 174 D HN 0.231 nan 8.370 nan 0.000 0.525 175 P HA -0.130 nan 4.420 nan 0.000 0.223 175 P C 0.771 177.941 177.300 -0.217 0.000 1.144 175 P CA 0.699 63.584 63.100 -0.358 0.000 0.783 175 P CB 0.268 31.425 31.700 -0.905 0.000 0.771 176 A N -0.221 122.497 122.820 -0.170 0.000 2.132 176 A HA 0.035 4.351 4.320 -0.008 0.000 0.213 176 A C 2.100 179.641 177.584 -0.071 0.000 1.154 176 A CA 0.788 52.759 52.037 -0.111 0.000 0.753 176 A CB -0.305 18.636 19.000 -0.098 0.000 0.826 176 A HN 0.156 nan 8.150 nan 0.000 0.469 177 K N -1.114 119.249 120.400 -0.063 0.000 2.387 177 K HA 0.093 4.408 4.320 -0.008 0.000 0.197 177 K C -0.450 176.134 176.600 -0.028 0.000 1.127 177 K CA 0.029 56.292 56.287 -0.039 0.000 0.950 177 K CB 0.541 33.022 32.500 -0.032 0.000 1.017 177 K HN 0.224 nan 8.250 nan 0.000 0.519 178 D N 2.016 122.400 120.400 -0.028 0.000 2.303 178 D HA 0.112 4.748 4.640 -0.008 0.000 0.236 178 D C -1.905 174.391 176.300 -0.006 0.000 1.068 178 D CA -2.144 51.851 54.000 -0.009 0.000 0.830 178 D CB 1.874 42.677 40.800 0.005 0.000 1.109 178 D HN -0.092 nan 8.370 nan 0.000 0.496 179 P HA -0.052 nan 4.420 nan 0.000 0.242 179 P C 0.923 178.239 177.300 0.026 0.000 1.197 179 P CA 0.641 63.745 63.100 0.007 0.000 0.765 179 P CB 0.112 31.815 31.700 0.005 0.000 0.936 180 T N -4.038 110.537 114.554 0.035 0.000 3.086 180 T HA 0.385 4.730 4.350 -0.008 0.000 0.250 180 T C 0.993 175.747 174.700 0.090 0.000 1.074 180 T CA -0.167 61.965 62.100 0.053 0.000 0.988 180 T CB -0.471 68.423 68.868 0.044 0.000 0.988 180 T HN 0.072 nan 8.240 nan 0.000 0.530 181 A N 2.378 125.259 122.820 0.102 0.000 2.548 181 A HA 0.508 4.823 4.320 -0.008 0.000 0.247 181 A C 0.887 178.677 177.584 0.345 0.000 1.067 181 A CA 0.212 52.367 52.037 0.197 0.000 0.757 181 A CB -0.328 18.742 19.000 0.118 0.000 0.996 181 A HN 0.754 nan 8.150 nan 0.000 0.504 185 E N 0.352 120.568 120.200 0.028 0.000 2.473 185 E HA 0.188 4.534 4.350 -0.008 0.000 0.204 185 E C -0.773 175.848 176.600 0.035 0.000 0.994 185 E CA 0.204 56.608 56.400 0.007 0.000 0.945 185 E CB 1.222 30.908 29.700 -0.024 0.000 0.990 185 E HN 0.500 nan 8.360 nan 0.000 0.493 186 Q N 0.640 120.482 119.800 0.069 0.000 2.320 186 Q HA 0.575 4.911 4.340 -0.008 0.000 0.272 186 Q C -1.445 174.599 176.000 0.074 0.000 1.023 186 Q CA -0.281 55.553 55.803 0.052 0.000 0.855 186 Q CB 2.695 31.452 28.738 0.033 0.000 1.367 186 Q HN -0.040 nan 8.270 nan 0.000 0.406 187 L N 0.578 121.812 121.223 0.017 0.000 2.518 187 L HA 0.644 4.979 4.340 -0.008 0.000 0.257 187 L C -0.506 176.323 176.870 -0.067 0.000 0.980 187 L CA -0.918 53.919 54.840 -0.005 0.000 0.837 187 L CB 2.608 44.650 42.059 -0.028 0.000 1.410 187 L HN 0.752 nan 8.230 nan 0.000 0.410 188 T N -3.545 110.982 114.554 -0.045 0.000 2.944 188 T HA 0.408 4.753 4.350 -0.008 0.000 0.284 188 T C 0.802 175.491 174.700 -0.020 0.000 1.010 188 T CA -0.474 61.575 62.100 -0.085 0.000 1.025 188 T CB 0.865 69.744 68.868 0.018 0.000 1.079 188 T HN 0.406 nan 8.240 nan 0.000 0.516 189 Y N 0.240 120.612 120.300 0.119 0.000 2.403 189 Y HA -0.078 4.468 4.550 -0.008 0.000 0.291 189 Y C 3.036 179.077 175.900 0.234 0.000 1.143 189 Y CA 1.044 59.274 58.100 0.216 0.000 1.257 189 Y CB -0.652 37.785 38.460 -0.039 0.000 0.984 189 Y HN 0.591 nan 8.280 nan 0.000 0.550 190 S N 0.056 115.912 115.700 0.260 0.000 2.338 190 S HA -0.187 4.278 4.470 -0.008 0.000 0.218 190 S C 1.806 176.472 174.600 0.110 0.000 1.032 190 S CA 1.327 59.626 58.200 0.164 0.000 0.999 190 S CB -0.362 62.904 63.200 0.110 0.000 0.905 190 S HN 0.488 nan 8.310 nan 0.000 0.439 191 E N 0.736 120.979 120.200 0.071 0.000 2.114 191 E HA -0.164 4.182 4.350 -0.008 0.000 0.199 191 E C 2.073 178.655 176.600 -0.031 0.000 1.008 191 E CA 1.396 57.803 56.400 0.011 0.000 0.810 191 E CB -0.404 29.293 29.700 -0.005 0.000 0.739 191 E HN 0.220 nan 8.360 nan 0.000 0.456 192 V N 1.233 121.151 119.914 0.006 0.000 2.380 192 V HA -0.272 3.843 4.120 -0.008 0.000 0.251 192 V C 2.166 178.188 176.094 -0.119 0.000 1.063 192 V CA 1.616 63.864 62.300 -0.087 0.000 1.055 192 V CB -0.411 31.369 31.823 -0.072 0.000 0.657 192 V HN 0.271 nan 8.190 nan 0.000 0.455 193 L N 0.001 121.217 121.223 -0.012 0.000 2.127 193 L HA -0.053 4.283 4.340 -0.008 0.000 0.203 193 L C 2.615 179.472 176.870 -0.022 0.000 1.080 193 L CA 1.317 56.146 54.840 -0.018 0.000 0.768 193 L CB -0.733 41.367 42.059 0.067 0.000 0.924 193 L HN 0.468 nan 8.230 nan 0.000 0.444 194 E N 0.908 121.105 120.200 -0.005 0.000 2.268 194 E HA -0.197 4.149 4.350 -0.008 0.000 0.195 194 E C 1.555 178.134 176.600 -0.034 0.000 0.995 194 E CA 0.924 57.319 56.400 -0.010 0.000 0.836 194 E CB -0.097 29.606 29.700 0.006 0.000 0.763 194 E HN 0.468 nan 8.360 nan 0.000 0.491 195 K N 0.424 120.783 120.400 -0.068 0.000 2.361 195 K HA 0.064 4.380 4.320 -0.008 0.000 0.194 195 K C -0.181 176.355 176.600 -0.106 0.000 1.032 195 K CA 0.138 56.364 56.287 -0.101 0.000 1.048 195 K CB 0.433 32.819 32.500 -0.190 0.000 0.842 195 K HN 0.032 nan 8.250 nan 0.000 0.526 196 E N 1.330 121.467 120.200 -0.104 0.000 2.297 196 E HA -0.213 4.133 4.350 -0.008 0.000 0.228 196 E C -0.899 175.626 176.600 -0.125 0.000 1.213 196 E CA 0.112 56.448 56.400 -0.107 0.000 0.712 196 E CB -1.613 28.045 29.700 -0.070 0.000 1.202 196 E HN 0.306 nan 8.360 nan 0.000 0.376 197 L N 0.771 121.893 121.223 -0.168 0.000 2.418 197 L HA 0.199 4.534 4.340 -0.008 0.000 0.265 197 L C 0.742 177.521 176.870 -0.153 0.000 1.143 197 L CA -0.491 54.253 54.840 -0.160 0.000 0.809 197 L CB 0.392 42.322 42.059 -0.215 0.000 1.124 197 L HN 0.017 nan 8.230 nan 0.000 0.456 198 K N 1.627 121.972 120.400 -0.091 0.000 2.316 198 K HA 0.530 4.845 4.320 -0.008 0.000 0.289 198 K C -0.810 175.749 176.600 -0.068 0.000 1.070 198 K CA -0.364 55.876 56.287 -0.077 0.000 0.928 198 K CB 0.859 33.341 32.500 -0.029 0.000 1.039 198 K HN 0.242 nan 8.250 nan 0.000 0.480 202 L N 1.214 122.479 121.223 0.069 0.000 2.201 202 L HA -0.405 3.931 4.340 -0.008 0.000 0.233 202 L C 2.738 179.698 176.870 0.151 0.000 1.115 202 L CA 2.452 57.373 54.840 0.136 0.000 0.840 202 L CB -1.118 40.983 42.059 0.070 0.000 0.924 202 L HN 0.769 nan 8.230 nan 0.000 0.450 203 A N -0.291 122.579 122.820 0.082 0.000 1.863 203 A HA -0.323 3.992 4.320 -0.008 0.000 0.218 203 A C 2.499 180.169 177.584 0.144 0.000 1.233 203 A CA 3.085 55.171 52.037 0.082 0.000 0.655 203 A CB -1.182 17.822 19.000 0.007 0.000 0.839 203 A HN 0.523 nan 8.150 nan 0.000 0.454 204 A N -1.658 121.259 122.820 0.162 0.000 1.851 204 A HA -0.074 4.241 4.320 -0.008 0.000 0.216 204 A C 2.100 179.799 177.584 0.190 0.000 1.195 204 A CA 1.963 54.103 52.037 0.172 0.000 0.622 204 A CB -0.962 18.139 19.000 0.168 0.000 0.831 204 A HN 0.732 nan 8.150 nan 0.000 0.444 205 F N 1.652 121.645 119.950 0.071 0.000 2.043 205 F HA -0.282 4.241 4.527 -0.007 0.000 0.297 205 F C 2.972 178.808 175.800 0.059 0.000 1.118 205 F CA 2.935 60.988 58.000 0.087 0.000 1.202 205 F CB -0.907 38.145 39.000 0.087 0.000 0.965 205 F HN 0.396 nan 8.300 nan 0.000 0.482 206 T N -0.904 113.735 114.554 0.143 0.000 2.737 206 T HA -0.276 4.069 4.350 -0.008 0.000 0.269 206 T C 1.970 176.624 174.700 -0.076 0.000 1.040 206 T CA 1.585 63.681 62.100 -0.007 0.000 1.142 206 T CB -1.061 67.847 68.868 0.066 0.000 0.861 206 T HN 0.280 nan 8.240 nan 0.000 0.456 207 L N 1.925 123.156 121.223 0.013 0.000 2.017 207 L HA 0.180 4.515 4.340 -0.008 0.000 0.208 207 L C 2.960 179.856 176.870 0.044 0.000 1.073 207 L CA 1.969 56.851 54.840 0.070 0.000 0.745 207 L CB -1.404 40.701 42.059 0.076 0.000 0.894 207 L HN 0.391 nan 8.230 nan 0.000 0.432 208 A N -0.436 122.342 122.820 -0.071 0.000 1.883 208 A HA -0.274 4.041 4.320 -0.008 0.000 0.217 208 A C 2.542 179.918 177.584 -0.347 0.000 1.186 208 A CA 1.975 53.941 52.037 -0.118 0.000 0.624 208 A CB -0.709 18.245 19.000 -0.078 0.000 0.822 208 A HN 0.526 nan 8.150 nan 0.000 0.444 209 R N -0.330 119.745 120.500 -0.709 0.000 2.082 209 R HA -0.196 4.140 4.340 -0.008 0.000 0.234 209 R C 1.653 177.577 176.300 -0.627 0.000 1.136 209 R CA 2.013 57.369 56.100 -1.240 0.000 0.935 209 R CB -0.555 29.111 30.300 -1.057 0.000 0.842 209 R HN 0.445 nan 8.270 nan 0.000 0.430 210 D N 0.077 120.258 120.400 -0.364 0.000 2.157 210 D HA -0.196 4.440 4.640 -0.008 0.000 0.191 210 D C 1.441 177.511 176.300 -0.383 0.000 1.004 210 D CA 1.722 55.535 54.000 -0.313 0.000 0.854 210 D CB -0.459 40.189 40.800 -0.254 0.000 0.936 210 D HN 0.540 nan 8.370 nan 0.000 0.446 211 H N -0.133 118.829 119.070 -0.180 0.000 2.524 211 H HA 0.241 4.793 4.556 -0.007 0.000 0.280 211 H C 0.030 175.295 175.328 -0.105 0.000 1.018 211 H CA -0.047 55.932 56.048 -0.115 0.000 1.165 211 H CB 0.077 29.794 29.762 -0.075 0.000 1.411 211 H HN 0.008 nan 8.280 nan 0.000 0.569 212 K N 0.446 120.780 120.400 -0.109 0.000 3.077 212 K HA -0.184 4.132 4.320 -0.008 0.000 0.264 212 K C -0.732 175.915 176.600 0.079 0.000 1.008 212 K CA 0.118 56.383 56.287 -0.037 0.000 0.740 212 K CB -1.329 31.175 32.500 0.007 0.000 1.273 212 K HN 0.412 nan 8.250 nan 0.000 0.477 213 L N 2.047 123.317 121.223 0.078 0.000 2.261 213 L HA 0.279 4.614 4.340 -0.008 0.000 0.289 213 L C -1.633 175.350 176.870 0.188 0.000 1.059 213 L CA -1.996 52.908 54.840 0.106 0.000 0.816 213 L CB 0.737 42.831 42.059 0.057 0.000 1.191 213 L HN -0.036 nan 8.230 nan 0.000 0.431 214 P HA 0.177 nan 4.420 nan 0.000 0.272 214 P C -0.887 176.459 177.300 0.076 0.000 1.223 214 P CA 0.005 63.176 63.100 0.117 0.000 0.784 214 P CB 1.384 33.143 31.700 0.098 0.000 0.923 215 I N 1.655 122.261 120.570 0.059 0.000 2.545 215 I HA 0.461 4.626 4.170 -0.008 0.000 0.292 215 I C 0.374 176.539 176.117 0.080 0.000 1.040 215 I CA -0.887 60.459 61.300 0.077 0.000 1.068 215 I CB 2.609 40.684 38.000 0.125 0.000 1.251 215 I HN 0.251 nan 8.210 nan 0.000 0.424 216 R N 4.925 125.488 120.500 0.106 0.000 2.451 216 R HA 0.639 4.975 4.340 -0.008 0.000 0.307 216 R C -1.869 174.561 176.300 0.216 0.000 0.965 216 R CA -0.450 55.735 56.100 0.143 0.000 0.865 216 R CB 1.689 32.074 30.300 0.142 0.000 1.174 216 R HN 0.435 nan 8.270 nan 0.000 0.455 217 V N 6.916 126.945 119.914 0.191 0.000 2.370 217 V HA 0.508 4.623 4.120 -0.008 0.000 0.279 217 V C -0.355 175.891 176.094 0.253 0.000 1.029 217 V CA -0.296 62.112 62.300 0.180 0.000 0.870 217 V CB 0.388 32.275 31.823 0.106 0.000 0.984 217 V HN 0.703 nan 8.190 nan 0.000 0.451 218 F N 3.075 123.061 119.950 0.060 0.000 2.706 218 F HA 0.738 5.261 4.527 -0.008 0.000 0.328 218 F C -0.504 175.334 175.800 0.063 0.000 1.123 218 F CA -1.071 56.966 58.000 0.062 0.000 0.978 218 F CB 1.654 40.687 39.000 0.054 0.000 1.404 218 F HN 0.333 nan 8.300 nan 0.000 0.497 222 K N 2.376 122.823 120.400 0.079 0.000 2.250 222 K HA 0.344 4.660 4.320 -0.008 0.000 0.280 222 K C -2.607 174.049 176.600 0.093 0.000 1.098 222 K CA -1.381 54.959 56.287 0.088 0.000 0.916 222 K CB 0.919 33.490 32.500 0.118 0.000 1.209 222 K HN -0.122 nan 8.250 nan 0.000 0.461 223 P HA -0.036 nan 4.420 nan 0.000 0.263 223 P C 0.644 177.977 177.300 0.055 0.000 1.195 223 P CA 0.718 63.852 63.100 0.057 0.000 0.762 223 P CB 0.816 32.540 31.700 0.040 0.000 0.799 224 G N 3.030 111.862 108.800 0.054 0.000 2.234 224 G HA2 -0.324 3.632 3.960 -0.008 0.000 0.235 224 G HA3 -0.324 3.632 3.960 -0.008 0.000 0.235 224 G C 1.226 176.140 174.900 0.024 0.000 0.997 224 G CA 0.406 45.526 45.100 0.034 0.000 0.623 224 G HN 0.631 nan 8.290 nan 0.000 0.514 225 A N 0.154 123.012 122.820 0.063 0.000 1.908 225 A HA 0.215 4.530 4.320 -0.008 0.000 0.218 225 A C 2.392 179.891 177.584 -0.142 0.000 1.181 225 A CA 2.434 54.501 52.037 0.050 0.000 0.627 225 A CB -0.345 18.795 19.000 0.232 0.000 0.818 225 A HN 1.406 nan 8.150 nan 0.000 0.445 226 L N 0.034 121.170 121.223 -0.146 0.000 2.042 226 L HA -0.133 4.203 4.340 -0.008 0.000 0.210 226 L C 2.388 179.124 176.870 -0.224 0.000 1.076 226 L CA 2.526 57.135 54.840 -0.385 0.000 0.749 226 L CB -0.659 41.342 42.059 -0.096 0.000 0.893 226 L HN 0.488 nan 8.230 nan 0.000 0.432 227 R N -0.703 119.739 120.500 -0.097 0.000 2.115 227 R HA -0.113 4.223 4.340 -0.008 0.000 0.230 227 R C 2.346 178.607 176.300 -0.064 0.000 1.111 227 R CA 1.169 57.234 56.100 -0.059 0.000 0.976 227 R CB -0.096 30.190 30.300 -0.023 0.000 0.870 227 R HN 0.398 nan 8.270 nan 0.000 0.445 228 R N -0.189 120.267 120.500 -0.073 0.000 2.066 228 R HA -0.055 4.281 4.340 -0.008 0.000 0.232 228 R C 2.329 178.584 176.300 -0.074 0.000 1.131 228 R CA 1.438 57.503 56.100 -0.058 0.000 0.955 228 R CB -0.420 29.857 30.300 -0.038 0.000 0.851 228 R HN 0.049 nan 8.270 nan 0.000 0.432 229 V N 1.333 121.170 119.914 -0.129 0.000 2.282 229 V HA -0.174 3.941 4.120 -0.008 0.000 0.249 229 V C 1.709 177.798 176.094 -0.009 0.000 1.057 229 V CA 1.330 63.568 62.300 -0.103 0.000 1.032 229 V CB -0.344 31.316 31.823 -0.272 0.000 0.645 229 V HN 0.058 nan 8.190 nan 0.000 0.447 233 E N 0.485 120.656 120.200 -0.049 0.000 2.222 233 E HA 0.307 4.653 4.350 -0.008 0.000 0.267 233 E C -0.338 176.251 176.600 -0.018 0.000 0.963 233 E CA -0.996 55.385 56.400 -0.031 0.000 0.837 233 E CB 2.004 31.689 29.700 -0.026 0.000 1.183 233 E HN 0.114 nan 8.360 nan 0.000 0.403 234 K N 2.367 122.761 120.400 -0.009 0.000 2.253 234 K HA -0.067 4.249 4.320 -0.008 0.000 0.273 234 K C -0.697 175.911 176.600 0.014 0.000 1.118 234 K CA 0.826 57.114 56.287 0.001 0.000 1.100 234 K CB 0.106 32.606 32.500 0.001 0.000 0.932 234 K HN 0.300 nan 8.250 nan 0.000 0.433 235 E N 2.471 122.686 120.200 0.024 0.000 2.321 235 E HA 0.278 4.623 4.350 -0.008 0.000 0.278 235 E C 0.063 176.712 176.600 0.083 0.000 0.902 235 E CA 0.104 56.534 56.400 0.050 0.000 0.758 235 E CB 1.862 31.579 29.700 0.029 0.000 1.213 235 E HN 0.794 nan 8.360 nan 0.000 0.426 236 G N 2.370 111.240 108.800 0.115 0.000 2.598 236 G HA2 -0.260 3.695 3.960 -0.008 0.000 0.269 236 G HA3 -0.260 3.695 3.960 -0.008 0.000 0.269 236 G C -0.408 174.540 174.900 0.080 0.000 1.289 236 G CA 0.178 45.358 45.100 0.133 0.000 0.926 236 G HN 0.494 nan 8.290 nan 0.000 0.567 237 T N 0.365 114.971 114.554 0.086 0.000 2.829 237 T HA 0.560 4.905 4.350 -0.008 0.000 0.280 237 T C -0.537 174.204 174.700 0.068 0.000 0.999 237 T CA -0.222 61.912 62.100 0.057 0.000 0.983 237 T CB 1.853 70.744 68.868 0.038 0.000 0.968 237 T HN 1.069 nan 8.240 nan 0.000 0.446 238 L N 3.946 125.198 121.223 0.048 0.000 2.313 238 L HA 0.666 5.002 4.340 -0.008 0.000 0.283 238 L C -1.257 175.610 176.870 -0.005 0.000 1.013 238 L CA -0.589 54.275 54.840 0.040 0.000 0.816 238 L CB 0.648 42.732 42.059 0.043 0.000 1.236 238 L HN 0.638 nan 8.230 nan 0.000 0.419 239 I N 5.433 125.980 120.570 -0.037 0.000 2.354 239 I HA 0.493 4.659 4.170 -0.008 0.000 0.286 239 I C 0.060 175.974 176.117 -0.338 0.000 1.007 239 I CA -0.168 61.034 61.300 -0.163 0.000 1.167 239 I CB 1.437 39.387 38.000 -0.084 0.000 1.320 239 I HN 0.789 nan 8.210 nan 0.000 0.458 240 T N 1.501 115.810 114.554 -0.409 0.000 2.716 240 T HA 0.550 4.896 4.350 -0.008 0.000 0.286 240 T C -0.447 174.017 174.700 -0.393 0.000 1.052 240 T CA -0.905 60.992 62.100 -0.339 0.000 1.024 240 T CB 1.974 70.801 68.868 -0.069 0.000 1.349 240 T HN 0.599 nan 8.240 nan 0.000 0.525 241 E N 0.000 120.237 120.200 0.061 0.000 2.725 241 E HA 0.000 4.345 4.350 -0.008 0.000 0.291 241 E CA 0.000 56.539 56.400 0.232 0.000 0.976 241 E CB 0.000 29.920 29.700 0.367 0.000 0.812 241 E HN 0.000 nan 8.360 nan 0.000 0.440