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 1g99_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKVLVINAGS SSLKYQLIDM TNESALAVGL CERIGIDNSI ITQKKFDGKK DATA SEQUENCE LEKLTDLPTH KDALEEVVKA LTDDEFGVIK DMGEINAVGH RVVHGGEKFT DATA SEQUENCE TSALYDEGVE KAIKDCFELA PLHNPPNMMG ISACAEIMPG TPMVIVFDTA DATA SEQUENCE FHQTMPPYAY MYALPYDLYE KHGVRKYGFH GTSHKYVAER AALMLGKPAE DATA SEQUENCE ETKIITCHLG NGSSITAVEG GKSVETSMGF TPLEGLAMGT RCGSIDPAIV DATA SEQUENCE PFLMEKEGLT TREIDTLMNK KSGVLGVSGL SNDFRDLDEA ASKGNRKAEL DATA SEQUENCE ALEIFAYKVK KFIGEYSAVL NGADAVVFTA GIGENSASIR KRILTGLDGI DATA SEQUENCE GIKIDDEKNK IRGQEIDIST PDAKVRVFVI PTNEELAIAR ETKEIVET 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.297 176.300 -0.006 0.000 1.140 1 M CA 0.000 55.298 55.300 -0.004 0.000 0.988 1 M CB 0.000 32.600 32.600 -0.000 0.000 1.302 2 K N 3.444 123.840 120.400 -0.005 0.000 2.274 2 K HA 0.714 5.034 4.320 0.000 0.000 0.262 2 K C -1.366 175.231 176.600 -0.006 0.000 0.961 2 K CA -0.805 55.478 56.287 -0.005 0.000 0.833 2 K CB 2.570 35.068 32.500 -0.003 0.000 1.102 2 K HN 0.476 nan 8.250 nan 0.000 0.436 3 V N 4.138 124.047 119.914 -0.008 0.000 2.459 3 V HA 0.292 4.412 4.120 0.000 0.000 0.295 3 V C -0.691 175.392 176.094 -0.019 0.000 1.029 3 V CA -1.009 61.281 62.300 -0.017 0.000 0.874 3 V CB 1.533 33.343 31.823 -0.022 0.000 0.985 3 V HN 0.550 nan 8.190 nan 0.000 0.438 4 L N 6.602 127.806 121.223 -0.032 0.000 2.275 4 L HA 0.632 4.972 4.340 0.000 0.000 0.288 4 L C -0.424 176.394 176.870 -0.087 0.000 1.046 4 L CA 0.250 55.072 54.840 -0.030 0.000 0.805 4 L CB 1.499 43.535 42.059 -0.037 0.000 1.193 4 L HN 0.439 nan 8.230 nan 0.000 0.426 5 V N 6.609 126.483 119.914 -0.066 0.000 2.398 5 V HA 0.505 4.625 4.120 0.000 0.000 0.286 5 V C -0.026 175.999 176.094 -0.115 0.000 1.026 5 V CA -0.566 61.657 62.300 -0.129 0.000 0.868 5 V CB 1.507 33.278 31.823 -0.088 0.000 0.982 5 V HN 0.535 nan 8.190 nan 0.000 0.443 6 I N 4.340 124.754 120.570 -0.260 0.000 2.530 6 I HA 0.515 4.686 4.170 0.000 0.000 0.297 6 I C -0.334 175.756 176.117 -0.045 0.000 1.011 6 I CA -0.476 60.735 61.300 -0.148 0.000 1.107 6 I CB 2.047 39.907 38.000 -0.233 0.000 1.285 6 I HN 0.591 nan 8.210 nan 0.000 0.436 7 N N 4.485 123.209 118.700 0.041 0.000 2.549 7 N HA 0.549 5.289 4.740 0.000 0.000 0.281 7 N C -1.313 174.241 175.510 0.072 0.000 1.084 7 N CA -0.247 52.831 53.050 0.046 0.000 0.862 7 N CB 1.932 40.426 38.487 0.012 0.000 1.333 7 N HN 0.713 nan 8.380 nan 0.000 0.523 8 A N 1.721 124.585 122.820 0.073 0.000 2.305 8 A HA 0.848 5.168 4.320 0.000 0.000 0.322 8 A C 0.496 178.109 177.584 0.048 0.000 1.187 8 A CA -0.298 51.792 52.037 0.089 0.000 0.825 8 A CB 0.830 19.859 19.000 0.048 0.000 1.164 8 A HN 0.597 nan 8.150 nan 0.000 0.498 9 G N -0.263 108.604 108.800 0.111 0.000 2.735 9 G HA2 0.459 4.419 3.960 0.000 0.000 0.301 9 G HA3 0.459 4.419 3.960 0.000 0.000 0.301 9 G C 0.830 175.809 174.900 0.132 0.000 1.279 9 G CA 0.307 45.447 45.100 0.065 0.000 1.019 9 G HN 0.618 nan 8.290 nan 0.000 0.497 10 S N -0.440 115.299 115.700 0.064 0.000 2.365 10 S HA -0.173 4.297 4.470 0.000 0.000 0.225 10 S C 2.095 176.785 174.600 0.151 0.000 1.039 10 S CA 2.182 60.431 58.200 0.082 0.000 1.033 10 S CB -0.213 63.002 63.200 0.026 0.000 0.887 10 S HN 0.978 nan 8.310 nan 0.000 0.447 11 S N -0.357 115.388 115.700 0.074 0.000 2.855 11 S HA 0.434 4.904 4.470 0.000 0.000 0.249 11 S C -0.014 174.554 174.600 -0.053 0.000 1.033 11 S CA -0.297 57.902 58.200 -0.002 0.000 1.038 11 S CB 0.470 63.664 63.200 -0.011 0.000 0.960 11 S HN 0.396 nan 8.310 nan 0.000 0.548 12 S N 0.891 116.591 115.700 -0.001 0.000 2.661 12 S HA 0.875 5.345 4.470 0.000 0.000 0.285 12 S C -1.417 173.205 174.600 0.038 0.000 1.138 12 S CA -0.867 57.327 58.200 -0.011 0.000 0.855 12 S CB 1.885 65.091 63.200 0.010 0.000 1.136 12 S HN 0.659 nan 8.310 nan 0.000 0.484 13 L N 0.784 122.033 121.223 0.043 0.000 2.676 13 L HA 0.545 4.885 4.340 0.000 0.000 0.262 13 L C -1.398 175.553 176.870 0.135 0.000 0.965 13 L CA -0.247 54.655 54.840 0.103 0.000 0.920 13 L CB 1.382 43.496 42.059 0.092 0.000 1.260 13 L HN 0.849 nan 8.230 nan 0.000 0.422 14 K N 4.323 124.787 120.400 0.107 0.000 2.130 14 K HA 0.699 5.020 4.320 0.000 0.000 0.268 14 K C -1.455 175.231 176.600 0.144 0.000 0.983 14 K CA -0.510 55.819 56.287 0.070 0.000 0.893 14 K CB 1.629 34.127 32.500 -0.004 0.000 1.066 14 K HN 0.581 nan 8.250 nan 0.000 0.450 15 Y N -1.464 118.818 120.300 -0.030 0.000 2.625 15 Y HA 0.484 5.034 4.550 0.000 0.000 0.338 15 Y C -1.317 174.560 175.900 -0.037 0.000 1.123 15 Y CA -1.159 56.915 58.100 -0.043 0.000 1.046 15 Y CB 1.598 40.036 38.460 -0.038 0.000 1.299 15 Y HN 0.427 nan 8.280 nan 0.000 0.464 16 Q N 1.897 121.735 119.800 0.062 0.000 2.309 16 Q HA 0.492 4.833 4.340 0.000 0.000 0.273 16 Q C -2.244 173.801 176.000 0.075 0.000 1.040 16 Q CA -1.028 54.772 55.803 -0.005 0.000 0.834 16 Q CB 3.403 32.113 28.738 -0.048 0.000 1.345 16 Q HN 0.810 nan 8.270 nan 0.000 0.414 17 L N 3.988 125.261 121.223 0.083 0.000 2.280 17 L HA 0.580 4.920 4.340 0.000 0.000 0.287 17 L C -1.466 175.426 176.870 0.036 0.000 1.023 17 L CA -0.068 54.814 54.840 0.070 0.000 0.819 17 L CB 1.016 43.130 42.059 0.092 0.000 1.212 17 L HN 0.557 nan 8.230 nan 0.000 0.420 18 I N 4.163 124.743 120.570 0.016 0.000 2.433 18 I HA 0.304 4.474 4.170 0.000 0.000 0.292 18 I C -0.672 175.445 176.117 -0.001 0.000 1.001 18 I CA -0.721 60.584 61.300 0.007 0.000 1.119 18 I CB 1.847 39.845 38.000 -0.002 0.000 1.289 18 I HN 0.494 nan 8.210 nan 0.000 0.438 19 D N 6.952 127.347 120.400 -0.008 0.000 2.316 19 D HA 0.171 4.811 4.640 0.000 0.000 0.245 19 D C 0.688 176.979 176.300 -0.014 0.000 1.171 19 D CA -0.294 53.695 54.000 -0.018 0.000 0.856 19 D CB 1.180 41.958 40.800 -0.037 0.000 1.090 19 D HN 0.326 nan 8.370 nan 0.000 0.476 20 M N 2.578 122.173 119.600 -0.009 0.000 2.619 20 M HA -0.046 4.435 4.480 0.000 0.000 0.251 20 M C 1.708 178.005 176.300 -0.006 0.000 1.106 20 M CA 0.478 55.776 55.300 -0.003 0.000 1.086 20 M CB -0.984 31.616 32.600 0.001 0.000 1.465 20 M HN 0.284 nan 8.290 nan 0.000 0.506 21 T N 1.940 116.486 114.554 -0.014 0.000 2.777 21 T HA -0.092 4.258 4.350 0.000 0.000 0.266 21 T C 1.325 176.013 174.700 -0.019 0.000 1.040 21 T CA 1.653 63.743 62.100 -0.017 0.000 1.141 21 T CB -0.242 68.611 68.868 -0.024 0.000 0.868 21 T HN 0.681 nan 8.240 nan 0.000 0.444 22 N N -0.072 118.613 118.700 -0.025 0.000 2.160 22 N HA 0.141 4.881 4.740 0.000 0.000 0.226 22 N C -0.597 174.906 175.510 -0.012 0.000 1.256 22 N CA -0.118 52.916 53.050 -0.026 0.000 0.890 22 N CB 0.490 38.946 38.487 -0.051 0.000 1.116 22 N HN 0.214 nan 8.380 nan 0.000 0.517 23 E N 0.803 121.001 120.200 -0.004 0.000 2.360 23 E HA -0.202 4.148 4.350 0.000 0.000 0.238 23 E C -0.971 175.640 176.600 0.018 0.000 1.186 23 E CA 0.419 56.827 56.400 0.012 0.000 0.719 23 E CB -1.328 28.391 29.700 0.032 0.000 1.236 23 E HN 0.414 nan 8.360 nan 0.000 0.386 24 S N -0.200 115.499 115.700 -0.002 0.000 2.480 24 S HA 0.574 5.044 4.470 0.000 0.000 0.286 24 S C -0.004 174.621 174.600 0.042 0.000 1.180 24 S CA -0.022 58.185 58.200 0.012 0.000 1.075 24 S CB 1.243 64.380 63.200 -0.106 0.000 0.996 24 S HN 0.394 nan 8.310 nan 0.000 0.487 25 A N 6.126 129.017 122.820 0.118 0.000 2.437 25 A HA 0.383 4.703 4.320 0.000 0.000 0.303 25 A C 1.159 178.850 177.584 0.177 0.000 1.324 25 A CA -0.436 51.665 52.037 0.107 0.000 0.983 25 A CB -0.414 18.633 19.000 0.079 0.000 1.142 25 A HN 0.998 nan 8.150 nan 0.000 0.541 26 L N 1.615 122.897 121.223 0.099 0.000 2.056 26 L HA 0.056 4.396 4.340 0.000 0.000 0.207 26 L C 1.299 178.250 176.870 0.136 0.000 1.078 26 L CA 1.407 56.310 54.840 0.105 0.000 0.749 26 L CB -0.343 41.740 42.059 0.040 0.000 0.901 26 L HN 0.754 nan 8.230 nan 0.000 0.433 27 A N -0.937 121.938 122.820 0.092 0.000 2.574 27 A HA 0.671 4.992 4.320 0.000 0.000 0.297 27 A C -1.299 176.267 177.584 -0.029 0.000 1.062 27 A CA -0.389 51.687 52.037 0.064 0.000 0.686 27 A CB 1.850 20.918 19.000 0.113 0.000 1.285 27 A HN -0.188 nan 8.150 nan 0.000 0.403 28 V N 0.877 120.716 119.914 -0.124 0.000 2.656 28 V HA 0.875 4.995 4.120 0.000 0.000 0.307 28 V C 0.548 176.353 176.094 -0.481 0.000 1.051 28 V CA 0.314 62.442 62.300 -0.287 0.000 0.893 28 V CB 1.907 33.624 31.823 -0.176 0.000 0.999 28 V HN 1.580 nan 8.190 nan 0.000 0.426 29 G N 2.668 110.887 108.800 -0.968 0.000 2.708 29 G HA2 0.786 4.746 3.960 0.000 0.000 0.289 29 G HA3 0.786 4.746 3.960 0.000 0.000 0.289 29 G C -2.216 172.375 174.900 -0.516 0.000 1.416 29 G CA -0.709 43.848 45.100 -0.906 0.000 0.829 29 G HN 0.747 nan 8.290 nan 0.000 0.480 30 L N -0.531 120.627 121.223 -0.107 0.000 2.543 30 L HA 0.674 5.014 4.340 0.000 0.000 0.265 30 L C -1.146 175.774 176.870 0.082 0.000 0.945 30 L CA -0.516 54.331 54.840 0.012 0.000 0.869 30 L CB 1.565 43.601 42.059 -0.039 0.000 1.294 30 L HN 0.623 nan 8.230 nan 0.000 0.405 31 C N 3.628 122.981 119.300 0.089 0.000 2.303 31 C HA 0.768 5.228 4.460 0.000 0.000 0.326 31 C C -0.077 174.907 174.990 -0.010 0.000 1.285 31 C CA -0.497 58.541 59.018 0.034 0.000 1.675 31 C CB 0.701 28.445 27.740 0.008 0.000 2.289 31 C HN 0.844 nan 8.230 nan 0.000 0.512 32 E N 0.768 120.954 120.200 -0.024 0.000 2.339 32 E HA 0.548 4.898 4.350 0.000 0.000 0.262 32 E C -0.442 176.130 176.600 -0.046 0.000 0.934 32 E CA -0.880 55.500 56.400 -0.033 0.000 0.802 32 E CB 0.883 30.570 29.700 -0.022 0.000 1.275 32 E HN 0.523 nan 8.360 nan 0.000 0.427 33 R N 0.495 120.969 120.500 -0.044 0.000 3.416 33 R HA -0.194 4.146 4.340 0.000 0.000 0.263 33 R C -0.338 175.926 176.300 -0.061 0.000 1.053 33 R CA 0.225 56.299 56.100 -0.043 0.000 0.705 33 R CB -1.983 28.297 30.300 -0.033 0.000 1.124 33 R HN 0.509 nan 8.270 nan 0.000 0.444 34 I N 0.416 120.928 120.570 -0.097 0.000 2.588 34 I HA 0.049 4.219 4.170 0.000 0.000 0.283 34 I C 1.760 177.825 176.117 -0.088 0.000 1.119 34 I CA 1.436 62.653 61.300 -0.138 0.000 1.419 34 I CB 0.896 38.714 38.000 -0.305 0.000 1.394 34 I HN 0.562 nan 8.210 nan 0.000 0.562 35 G N 5.514 114.275 108.800 -0.065 0.000 2.162 35 G HA2 -0.255 3.705 3.960 0.000 0.000 0.260 35 G HA3 -0.255 3.705 3.960 0.000 0.000 0.260 35 G C 0.083 174.969 174.900 -0.023 0.000 0.976 35 G CA 0.205 45.286 45.100 -0.031 0.000 0.655 35 G HN 0.526 nan 8.290 nan 0.000 0.533 36 I N 0.077 120.629 120.570 -0.030 0.000 3.522 36 I HA 0.503 4.673 4.170 0.000 0.000 0.292 36 I C -0.148 175.955 176.117 -0.024 0.000 1.147 36 I CA -0.962 60.324 61.300 -0.023 0.000 1.032 36 I CB 1.404 39.391 38.000 -0.022 0.000 1.337 36 I HN 0.178 nan 8.210 nan 0.000 0.496 37 D N -0.090 120.298 120.400 -0.020 0.000 2.229 37 D HA 0.271 4.911 4.640 0.000 0.000 0.249 37 D C -0.627 175.660 176.300 -0.021 0.000 1.027 37 D CA -0.394 53.594 54.000 -0.020 0.000 0.923 37 D CB 0.497 41.288 40.800 -0.016 0.000 1.174 37 D HN 0.465 nan 8.370 nan 0.000 0.443 38 N N 0.082 118.768 118.700 -0.022 0.000 2.780 38 N HA -0.158 4.583 4.740 0.000 0.000 0.247 38 N C -0.887 174.608 175.510 -0.026 0.000 1.076 38 N CA 0.452 53.488 53.050 -0.023 0.000 0.688 38 N CB -1.648 36.827 38.487 -0.020 0.000 0.957 38 N HN 0.441 nan 8.380 nan 0.000 0.551 39 S N 0.460 116.142 115.700 -0.030 0.000 2.584 39 S HA 0.526 4.997 4.470 0.000 0.000 0.270 39 S C 0.796 175.377 174.600 -0.032 0.000 1.346 39 S CA -0.136 58.042 58.200 -0.036 0.000 1.018 39 S CB 1.651 64.825 63.200 -0.043 0.000 0.899 39 S HN 0.419 nan 8.310 nan 0.000 0.542 40 I N 1.822 122.373 120.570 -0.030 0.000 2.722 40 I HA 0.542 4.712 4.170 0.000 0.000 0.292 40 I C -1.702 174.407 176.117 -0.013 0.000 1.267 40 I CA -0.762 60.524 61.300 -0.024 0.000 1.036 40 I CB 1.328 39.314 38.000 -0.023 0.000 1.281 40 I HN 0.682 nan 8.210 nan 0.000 0.423 41 I N 6.285 126.852 120.570 -0.005 0.000 2.433 41 I HA 0.549 4.719 4.170 0.000 0.000 0.292 41 I C -1.208 174.923 176.117 0.024 0.000 1.001 41 I CA 0.018 61.334 61.300 0.027 0.000 1.119 41 I CB 1.910 39.931 38.000 0.034 0.000 1.289 41 I HN 0.568 nan 8.210 nan 0.000 0.438 42 T N 6.580 121.156 114.554 0.036 0.000 2.848 42 T HA 0.363 4.713 4.350 0.000 0.000 0.285 42 T C -1.044 173.668 174.700 0.020 0.000 0.995 42 T CA -0.418 61.688 62.100 0.011 0.000 0.970 42 T CB 1.531 70.390 68.868 -0.015 0.000 0.976 42 T HN 0.653 nan 8.240 nan 0.000 0.441 43 Q N 2.149 121.968 119.800 0.033 0.000 2.347 43 Q HA 0.494 4.834 4.340 0.000 0.000 0.271 43 Q C -1.458 174.566 176.000 0.039 0.000 1.064 43 Q CA -0.844 54.982 55.803 0.038 0.000 0.800 43 Q CB 1.400 30.226 28.738 0.146 0.000 1.304 43 Q HN 0.460 nan 8.270 nan 0.000 0.438 44 K N 2.940 123.338 120.400 -0.004 0.000 2.274 44 K HA 0.359 4.679 4.320 0.000 0.000 0.262 44 K C -0.976 175.644 176.600 0.033 0.000 0.961 44 K CA -0.631 55.664 56.287 0.014 0.000 0.833 44 K CB 2.033 34.510 32.500 -0.037 0.000 1.102 44 K HN 0.359 nan 8.250 nan 0.000 0.436 45 K N 2.450 122.892 120.400 0.071 0.000 2.118 45 K HA 0.133 4.453 4.320 0.000 0.000 0.267 45 K C 0.692 177.345 176.600 0.088 0.000 0.991 45 K CA -0.475 55.866 56.287 0.089 0.000 0.916 45 K CB 0.530 33.079 32.500 0.081 0.000 1.041 45 K HN 0.444 nan 8.250 nan 0.000 0.455 46 F N 2.682 122.622 119.950 -0.016 0.000 2.115 46 F HA -0.263 4.264 4.527 0.000 0.000 0.300 46 F C 1.237 177.022 175.800 -0.026 0.000 1.092 46 F CA 2.408 60.395 58.000 -0.022 0.000 1.245 46 F CB -0.059 38.928 39.000 -0.021 0.000 0.995 46 F HN 0.770 nan 8.300 nan 0.000 0.481 47 D N -0.609 119.931 120.400 0.234 0.000 2.346 47 D HA 0.175 4.815 4.640 0.000 0.000 0.248 47 D C 1.301 177.598 176.300 -0.005 0.000 1.173 47 D CA 0.671 54.745 54.000 0.123 0.000 0.878 47 D CB -0.835 40.033 40.800 0.113 0.000 0.919 47 D HN 0.446 nan 8.370 nan 0.000 0.513 48 G N 0.175 108.947 108.800 -0.047 0.000 2.212 48 G HA2 -0.288 3.672 3.960 0.000 0.000 0.255 48 G HA3 -0.288 3.672 3.960 0.000 0.000 0.255 48 G C -0.206 174.691 174.900 -0.005 0.000 1.062 48 G CA -0.230 44.846 45.100 -0.040 0.000 0.815 48 G HN 0.448 nan 8.290 nan 0.000 0.497 49 K N -0.227 120.182 120.400 0.015 0.000 2.376 49 K HA 0.521 4.841 4.320 0.000 0.000 0.257 49 K C -0.144 176.595 176.600 0.232 0.000 0.939 49 K CA -0.822 55.510 56.287 0.074 0.000 0.809 49 K CB 1.966 34.348 32.500 -0.196 0.000 1.121 49 K HN 0.179 nan 8.250 nan 0.000 0.425 50 K N 3.644 124.235 120.400 0.319 0.000 2.292 50 K HA 0.394 4.714 4.320 0.000 0.000 0.257 50 K C -1.547 175.123 176.600 0.116 0.000 0.940 50 K CA -0.803 55.603 56.287 0.198 0.000 0.811 50 K CB 1.023 33.571 32.500 0.081 0.000 1.120 50 K HN 0.379 nan 8.250 nan 0.000 0.428 51 L N 2.772 124.011 121.223 0.027 0.000 2.329 51 L HA 0.520 4.860 4.340 0.000 0.000 0.279 51 L C -1.383 175.428 176.870 -0.099 0.000 1.014 51 L CA 0.158 54.886 54.840 -0.187 0.000 0.814 51 L CB 1.760 43.727 42.059 -0.153 0.000 1.257 51 L HN 0.762 nan 8.230 nan 0.000 0.424 52 E N 4.036 124.157 120.200 -0.132 0.000 2.275 52 E HA 0.432 4.782 4.350 0.000 0.000 0.270 52 E C -1.573 174.977 176.600 -0.084 0.000 0.882 52 E CA -0.875 55.478 56.400 -0.078 0.000 0.758 52 E CB 2.406 32.066 29.700 -0.066 0.000 1.195 52 E HN 0.438 nan 8.360 nan 0.000 0.419 53 K N 3.680 124.046 120.400 -0.056 0.000 2.507 53 K HA 0.305 4.625 4.320 0.000 0.000 0.251 53 K C -1.395 175.181 176.600 -0.040 0.000 0.943 53 K CA -0.691 55.564 56.287 -0.054 0.000 0.794 53 K CB 0.955 33.425 32.500 -0.051 0.000 1.188 53 K HN 0.280 nan 8.250 nan 0.000 0.428 54 L N 3.662 124.861 121.223 -0.039 0.000 2.261 54 L HA 0.438 4.779 4.340 0.000 0.000 0.289 54 L C 0.195 177.046 176.870 -0.031 0.000 1.059 54 L CA 0.061 54.881 54.840 -0.033 0.000 0.816 54 L CB 0.534 42.575 42.059 -0.031 0.000 1.191 54 L HN 0.828 nan 8.230 nan 0.000 0.431 55 T N 1.406 115.942 114.554 -0.030 0.000 2.853 55 T HA 0.257 4.607 4.350 0.000 0.000 0.311 55 T C -1.280 173.401 174.700 -0.030 0.000 1.307 55 T CA -0.615 61.467 62.100 -0.029 0.000 1.019 55 T CB 1.851 70.701 68.868 -0.030 0.000 1.264 55 T HN 0.499 nan 8.240 nan 0.000 0.497 56 D N 1.829 122.212 120.400 -0.029 0.000 2.348 56 D HA 0.426 5.066 4.640 0.000 0.000 0.253 56 D C -0.416 175.863 176.300 -0.035 0.000 1.161 56 D CA 0.148 54.130 54.000 -0.030 0.000 0.876 56 D CB 0.403 41.189 40.800 -0.025 0.000 1.160 56 D HN 0.345 nan 8.370 nan 0.000 0.459 57 L N 6.318 127.514 121.223 -0.044 0.000 2.408 57 L HA 0.305 4.645 4.340 0.000 0.000 0.257 57 L C -1.740 175.095 176.870 -0.059 0.000 1.053 57 L CA -1.567 53.239 54.840 -0.057 0.000 0.922 57 L CB 1.638 43.651 42.059 -0.076 0.000 1.261 57 L HN 0.318 nan 8.230 nan 0.000 0.458 58 P HA -0.092 nan 4.420 nan 0.000 0.215 58 P C 0.568 177.853 177.300 -0.025 0.000 1.157 58 P CA 1.124 64.207 63.100 -0.028 0.000 0.863 58 P CB 0.205 31.894 31.700 -0.017 0.000 0.787 59 T N -5.824 108.716 114.554 -0.023 0.000 2.901 59 T HA 0.335 4.685 4.350 0.000 0.000 0.293 59 T C 0.553 175.247 174.700 -0.010 0.000 1.084 59 T CA -0.574 61.534 62.100 0.014 0.000 1.008 59 T CB 0.670 69.562 68.868 0.040 0.000 1.170 59 T HN -0.098 nan 8.240 nan 0.000 0.509 60 H N -0.074 118.979 119.070 -0.028 0.000 2.489 60 H HA 0.079 4.635 4.556 0.000 0.000 0.295 60 H C 2.123 177.430 175.328 -0.036 0.000 1.082 60 H CA 1.721 57.750 56.048 -0.031 0.000 1.295 60 H CB 0.145 29.886 29.762 -0.035 0.000 1.380 60 H HN 0.559 nan 8.280 nan 0.000 0.548 61 K N 0.223 120.668 120.400 0.075 0.000 2.097 61 K HA -0.130 4.190 4.320 0.000 0.000 0.205 61 K C 1.101 177.697 176.600 -0.007 0.000 1.050 61 K CA 1.357 57.658 56.287 0.023 0.000 0.938 61 K CB 0.229 32.737 32.500 0.014 0.000 0.718 61 K HN 0.350 nan 8.250 nan 0.000 0.442 62 D N 0.339 120.729 120.400 -0.015 0.000 2.123 62 D HA -0.116 4.524 4.640 0.000 0.000 0.200 62 D C 1.800 178.071 176.300 -0.049 0.000 0.976 62 D CA 1.110 55.091 54.000 -0.032 0.000 0.831 62 D CB -0.068 40.712 40.800 -0.034 0.000 0.974 62 D HN 0.235 nan 8.370 nan 0.000 0.469 63 A N 1.295 124.077 122.820 -0.064 0.000 1.883 63 A HA -0.165 4.155 4.320 0.000 0.000 0.217 63 A C 2.190 179.723 177.584 -0.085 0.000 1.186 63 A CA 1.052 53.040 52.037 -0.081 0.000 0.624 63 A CB -0.753 18.176 19.000 -0.119 0.000 0.822 63 A HN 0.214 nan 8.150 nan 0.000 0.444 64 L N -0.154 121.029 121.223 -0.066 0.000 2.141 64 L HA -0.091 4.249 4.340 0.000 0.000 0.209 64 L C 2.127 178.936 176.870 -0.101 0.000 1.094 64 L CA 2.384 57.169 54.840 -0.091 0.000 0.763 64 L CB -0.563 41.469 42.059 -0.046 0.000 0.908 64 L HN 0.573 nan 8.230 nan 0.000 0.437 65 E N -0.975 119.184 120.200 -0.070 0.000 2.106 65 E HA -0.194 4.156 4.350 0.000 0.000 0.192 65 E C 1.925 178.483 176.600 -0.072 0.000 0.984 65 E CA 0.929 57.292 56.400 -0.061 0.000 0.806 65 E CB 0.137 29.812 29.700 -0.041 0.000 0.750 65 E HN 0.443 nan 8.360 nan 0.000 0.458 66 E N 0.075 120.229 120.200 -0.076 0.000 2.072 66 E HA -0.128 4.222 4.350 0.000 0.000 0.191 66 E C 2.237 178.773 176.600 -0.107 0.000 0.985 66 E CA 0.557 56.914 56.400 -0.072 0.000 0.801 66 E CB -0.239 29.426 29.700 -0.058 0.000 0.750 66 E HN 0.153 nan 8.360 nan 0.000 0.452 67 V N 1.101 120.901 119.914 -0.189 0.000 2.332 67 V HA -0.241 3.879 4.120 0.000 0.000 0.248 67 V C 2.542 178.476 176.094 -0.267 0.000 1.055 67 V CA 1.480 63.553 62.300 -0.378 0.000 1.038 67 V CB -0.506 30.920 31.823 -0.662 0.000 0.651 67 V HN 0.075 nan 8.190 nan 0.000 0.450 68 V N -0.533 119.274 119.914 -0.179 0.000 2.427 68 V HA -0.244 3.876 4.120 0.000 0.000 0.248 68 V C 2.405 178.462 176.094 -0.061 0.000 1.051 68 V CA 1.864 64.099 62.300 -0.108 0.000 1.048 68 V CB -0.681 31.095 31.823 -0.079 0.000 0.666 68 V HN 0.542 nan 8.190 nan 0.000 0.456 69 K N 0.281 120.649 120.400 -0.054 0.000 2.057 69 K HA -0.075 4.246 4.320 0.000 0.000 0.206 69 K C 2.299 178.897 176.600 -0.003 0.000 1.050 69 K CA 1.408 57.681 56.287 -0.024 0.000 0.935 69 K CB -0.349 32.136 32.500 -0.025 0.000 0.715 69 K HN 0.470 nan 8.250 nan 0.000 0.439 70 A N 1.335 124.152 122.820 -0.005 0.000 1.969 70 A HA -0.079 4.241 4.320 0.000 0.000 0.218 70 A C 2.065 179.695 177.584 0.076 0.000 1.169 70 A CA 1.055 53.119 52.037 0.045 0.000 0.635 70 A CB -0.472 18.570 19.000 0.070 0.000 0.810 70 A HN 0.145 nan 8.150 nan 0.000 0.445 71 L N -0.115 121.134 121.223 0.043 0.000 2.217 71 L HA -0.092 4.249 4.340 0.000 0.000 0.211 71 L C 2.402 179.301 176.870 0.049 0.000 1.107 71 L CA 1.589 56.467 54.840 0.064 0.000 0.783 71 L CB -0.354 41.722 42.059 0.028 0.000 0.919 71 L HN 0.610 nan 8.230 nan 0.000 0.442 72 T N -4.878 109.695 114.554 0.031 0.000 3.086 72 T HA 0.011 4.361 4.350 0.000 0.000 0.250 72 T C 0.647 175.372 174.700 0.041 0.000 1.074 72 T CA -0.503 61.614 62.100 0.028 0.000 0.988 72 T CB -0.266 68.609 68.868 0.011 0.000 0.988 72 T HN 0.114 nan 8.240 nan 0.000 0.530 73 D N 2.038 122.477 120.400 0.064 0.000 2.488 73 D HA -0.068 4.572 4.640 0.000 0.000 0.238 73 D C 0.524 176.877 176.300 0.088 0.000 1.138 73 D CA 0.211 54.263 54.000 0.087 0.000 0.873 73 D CB 0.730 41.612 40.800 0.138 0.000 1.183 73 D HN 0.094 nan 8.370 nan 0.000 0.458 74 D N 2.635 123.081 120.400 0.077 0.000 2.149 74 D HA -0.223 4.417 4.640 0.000 0.000 0.194 74 D C 1.380 177.708 176.300 0.048 0.000 1.001 74 D CA 1.451 55.484 54.000 0.056 0.000 0.849 74 D CB 0.364 41.195 40.800 0.051 0.000 0.939 74 D HN 0.724 nan 8.370 nan 0.000 0.449 75 E N -1.368 118.886 120.200 0.090 0.000 2.290 75 E HA -0.019 4.331 4.350 0.000 0.000 0.199 75 E C 1.405 177.916 176.600 -0.149 0.000 0.912 75 E CA -0.027 56.359 56.400 -0.023 0.000 0.924 75 E CB 0.094 29.779 29.700 -0.026 0.000 0.901 75 E HN 0.067 nan 8.360 nan 0.000 0.487 76 F N 0.923 120.885 119.950 0.019 0.000 2.727 76 F HA 0.354 4.881 4.527 0.000 0.000 0.302 76 F C 1.243 177.064 175.800 0.035 0.000 1.097 76 F CA 0.325 58.340 58.000 0.026 0.000 1.330 76 F CB 0.635 39.649 39.000 0.023 0.000 1.084 76 F HN 0.018 nan 8.300 nan 0.000 0.578 77 G N -0.142 108.750 108.800 0.155 0.000 2.532 77 G HA2 0.438 4.398 3.960 0.000 0.000 0.291 77 G HA3 0.438 4.398 3.960 0.000 0.000 0.291 77 G C 0.520 175.459 174.900 0.064 0.000 1.349 77 G CA 0.232 45.397 45.100 0.109 0.000 1.038 77 G HN 0.085 nan 8.290 nan 0.000 0.518 78 V N -2.916 117.031 119.914 0.056 0.000 3.392 78 V HA 0.446 4.566 4.120 0.000 0.000 0.294 78 V C 0.419 176.525 176.094 0.019 0.000 1.561 78 V CA 0.017 62.337 62.300 0.034 0.000 1.056 78 V CB -1.164 30.686 31.823 0.044 0.000 0.882 78 V HN 0.708 nan 8.190 nan 0.000 0.440 79 I N -3.168 117.415 120.570 0.022 0.000 2.969 79 I HA 0.597 4.767 4.170 0.000 0.000 0.307 79 I C 0.758 176.881 176.117 0.011 0.000 1.149 79 I CA -0.888 60.419 61.300 0.011 0.000 1.008 79 I CB 2.419 40.425 38.000 0.010 0.000 1.232 79 I HN -0.097 nan 8.210 nan 0.000 0.435 80 K N 0.929 121.332 120.400 0.005 0.000 2.076 80 K HA -0.011 4.309 4.320 0.000 0.000 0.204 80 K C 0.046 176.648 176.600 0.004 0.000 1.051 80 K CA 1.444 57.734 56.287 0.005 0.000 0.949 80 K CB 0.208 32.709 32.500 0.002 0.000 0.726 80 K HN 0.915 nan 8.250 nan 0.000 0.443 81 D N -1.915 118.486 120.400 0.001 0.000 2.583 81 D HA -0.038 4.602 4.640 0.000 0.000 0.248 81 D C 0.561 176.859 176.300 -0.004 0.000 1.209 81 D CA -0.537 53.462 54.000 -0.001 0.000 0.848 81 D CB 0.806 41.605 40.800 -0.001 0.000 1.431 81 D HN -0.061 nan 8.370 nan 0.000 0.436 82 M N 0.698 120.293 119.600 -0.008 0.000 2.255 82 M HA -0.102 4.378 4.480 0.000 0.000 0.259 82 M C 1.650 177.945 176.300 -0.008 0.000 1.071 82 M CA 2.413 57.705 55.300 -0.012 0.000 1.074 82 M CB -0.457 32.134 32.600 -0.015 0.000 1.384 82 M HN 0.671 nan 8.290 nan 0.000 0.415 83 G N -0.571 108.226 108.800 -0.005 0.000 2.559 83 G HA2 -0.176 3.784 3.960 0.000 0.000 0.216 83 G HA3 -0.176 3.784 3.960 0.000 0.000 0.216 83 G C 1.131 176.030 174.900 -0.002 0.000 1.126 83 G CA 0.486 45.584 45.100 -0.003 0.000 0.778 83 G HN 0.597 nan 8.290 nan 0.000 0.543 84 E N -0.477 119.721 120.200 -0.003 0.000 2.435 84 E HA 0.108 4.458 4.350 0.000 0.000 0.195 84 E C 0.339 176.938 176.600 -0.003 0.000 1.029 84 E CA -0.235 56.164 56.400 -0.003 0.000 0.865 84 E CB 0.162 29.861 29.700 -0.002 0.000 0.833 84 E HN 0.417 nan 8.360 nan 0.000 0.510 85 I N 2.202 122.769 120.570 -0.005 0.000 2.347 85 I HA 0.007 4.178 4.170 0.000 0.000 0.294 85 I C 0.645 176.760 176.117 -0.005 0.000 1.090 85 I CA 0.043 61.339 61.300 -0.007 0.000 1.314 85 I CB 0.594 38.586 38.000 -0.014 0.000 1.423 85 I HN 0.037 nan 8.210 nan 0.000 0.503 86 N N 4.403 123.101 118.700 -0.003 0.000 2.354 86 N HA 0.157 4.897 4.740 0.000 0.000 0.179 86 N C 0.313 175.825 175.510 0.003 0.000 1.021 86 N CA 0.255 53.306 53.050 0.001 0.000 0.887 86 N CB 0.245 38.733 38.487 0.002 0.000 0.974 86 N HN 0.691 nan 8.380 nan 0.000 0.437 87 A N -0.186 122.632 122.820 -0.004 0.000 2.601 87 A HA 0.629 4.949 4.320 0.000 0.000 0.291 87 A C -1.625 175.945 177.584 -0.023 0.000 1.075 87 A CA -0.582 51.453 52.037 -0.003 0.000 0.671 87 A CB 1.145 20.147 19.000 0.003 0.000 1.277 87 A HN -0.136 nan 8.150 nan 0.000 0.417 88 V N 0.052 119.949 119.914 -0.029 0.000 2.735 88 V HA 0.838 4.958 4.120 0.000 0.000 0.310 88 V C 0.519 176.546 176.094 -0.111 0.000 1.061 88 V CA 0.064 62.313 62.300 -0.085 0.000 0.913 88 V CB 1.992 33.776 31.823 -0.065 0.000 1.005 88 V HN 1.571 nan 8.190 nan 0.000 0.428 89 G N 1.820 110.484 108.800 -0.226 0.000 2.591 89 G HA2 0.763 4.723 3.960 0.000 0.000 0.306 89 G HA3 0.763 4.723 3.960 0.000 0.000 0.306 89 G C -1.353 173.316 174.900 -0.386 0.000 1.334 89 G CA -0.387 44.596 45.100 -0.194 0.000 0.981 89 G HN 0.691 nan 8.290 nan 0.000 0.491 90 H N 0.549 119.545 119.070 -0.124 0.000 2.851 90 H HA 0.436 4.992 4.556 0.000 0.000 0.372 90 H C -0.797 174.414 175.328 -0.195 0.000 1.158 90 H CA -0.729 55.231 56.048 -0.147 0.000 1.159 90 H CB 2.963 32.620 29.762 -0.175 0.000 1.757 90 H HN 0.452 nan 8.280 nan 0.000 0.546 91 R N 1.871 122.342 120.500 -0.048 0.000 2.460 91 R HA 0.538 4.878 4.340 0.000 0.000 0.303 91 R C -1.317 174.893 176.300 -0.149 0.000 0.968 91 R CA -0.673 55.353 56.100 -0.124 0.000 0.889 91 R CB 1.226 31.485 30.300 -0.070 0.000 1.123 91 R HN 0.302 nan 8.270 nan 0.000 0.455 92 V N 4.553 124.316 119.914 -0.252 0.000 2.680 92 V HA 0.188 4.308 4.120 0.000 0.000 0.309 92 V C 1.066 177.163 176.094 0.004 0.000 1.052 92 V CA -0.616 61.583 62.300 -0.169 0.000 0.908 92 V CB 2.041 33.677 31.823 -0.312 0.000 1.001 92 V HN 0.698 nan 8.190 nan 0.000 0.431 93 V N 1.746 121.732 119.914 0.120 0.000 2.229 93 V HA -0.084 4.036 4.120 0.000 0.000 0.243 93 V C 0.884 177.191 176.094 0.355 0.000 1.042 93 V CA 1.398 63.835 62.300 0.229 0.000 1.000 93 V CB -0.367 31.593 31.823 0.229 0.000 0.637 93 V HN 0.805 nan 8.190 nan 0.000 0.446 94 H N -0.235 119.032 119.070 0.328 0.000 2.519 94 H HA 0.465 5.021 4.556 0.000 0.000 0.316 94 H C 0.567 176.073 175.328 0.297 0.000 1.065 94 H CA 0.414 56.635 56.048 0.289 0.000 1.264 94 H CB 1.445 31.334 29.762 0.213 0.000 1.413 94 H HN 0.242 nan 8.280 nan 0.000 0.465 95 G N 2.529 111.517 108.800 0.313 0.000 3.519 95 G HA2 0.258 4.218 3.960 0.000 0.000 0.269 95 G HA3 0.258 4.218 3.960 0.000 0.000 0.269 95 G C 0.988 175.940 174.900 0.087 0.000 1.028 95 G CA 0.318 45.419 45.100 0.001 0.000 0.809 95 G HN 0.967 nan 8.290 nan 0.000 0.521 96 G N 1.350 110.252 108.800 0.170 0.000 2.661 96 G HA2 -0.370 3.591 3.960 0.000 0.000 0.327 96 G HA3 -0.370 3.591 3.960 0.000 0.000 0.327 96 G C 0.795 175.763 174.900 0.113 0.000 1.320 96 G CA 0.859 45.915 45.100 -0.073 0.000 0.997 96 G HN 0.401 nan 8.290 nan 0.000 0.543 97 E N 0.220 120.494 120.200 0.124 0.000 2.476 97 E HA 0.127 4.477 4.350 0.000 0.000 0.199 97 E C 2.372 178.913 176.600 -0.099 0.000 1.021 97 E CA 0.159 56.601 56.400 0.069 0.000 0.907 97 E CB 0.282 30.037 29.700 0.092 0.000 0.974 97 E HN 0.518 nan 8.360 nan 0.000 0.489 98 K N 0.129 120.397 120.400 -0.221 0.000 2.155 98 K HA 0.005 4.325 4.320 0.000 0.000 0.203 98 K C -0.048 176.088 176.600 -0.774 0.000 1.052 98 K CA 0.718 56.696 56.287 -0.515 0.000 0.948 98 K CB 0.232 32.319 32.500 -0.690 0.000 0.728 98 K HN -0.047 nan 8.250 nan 0.000 0.448 99 F N 0.825 120.621 119.950 -0.256 0.000 2.366 99 F HA 0.120 4.647 4.527 0.000 0.000 0.366 99 F C 1.029 176.715 175.800 -0.189 0.000 1.096 99 F CA -0.773 57.025 58.000 -0.337 0.000 1.060 99 F CB 1.400 39.841 39.000 -0.931 0.000 1.282 99 F HN -0.082 nan 8.300 nan 0.000 0.450 100 T N -2.645 111.937 114.554 0.046 0.000 3.086 100 T HA 0.207 4.557 4.350 0.000 0.000 0.250 100 T C 0.596 175.358 174.700 0.103 0.000 1.074 100 T CA 0.555 62.685 62.100 0.050 0.000 0.988 100 T CB -0.187 68.689 68.868 0.012 0.000 0.988 100 T HN 0.546 nan 8.240 nan 0.000 0.530 101 T N -1.910 112.743 114.554 0.165 0.000 2.787 101 T HA 0.609 4.959 4.350 0.000 0.000 0.297 101 T C -0.550 174.319 174.700 0.280 0.000 1.221 101 T CA -0.753 61.461 62.100 0.189 0.000 1.006 101 T CB 1.486 70.444 68.868 0.149 0.000 1.328 101 T HN -0.026 nan 8.240 nan 0.000 0.509 102 S N 0.233 116.081 115.700 0.246 0.000 2.584 102 S HA 0.641 5.111 4.470 0.000 0.000 0.270 102 S C 0.195 174.946 174.600 0.253 0.000 1.346 102 S CA -0.208 58.146 58.200 0.258 0.000 1.018 102 S CB 0.220 63.501 63.200 0.135 0.000 0.899 102 S HN 1.142 nan 8.310 nan 0.000 0.542 103 A N 1.305 124.271 122.820 0.243 0.000 2.454 103 A HA 0.691 5.011 4.320 0.000 0.000 0.302 103 A C -1.152 176.529 177.584 0.162 0.000 1.079 103 A CA -0.690 51.485 52.037 0.230 0.000 0.731 103 A CB 0.785 19.983 19.000 0.330 0.000 1.299 103 A HN 0.591 nan 8.150 nan 0.000 0.413 104 L N 1.699 123.011 121.223 0.150 0.000 2.360 104 L HA 0.327 4.667 4.340 0.000 0.000 0.276 104 L C -0.255 176.702 176.870 0.145 0.000 1.121 104 L CA 0.019 54.938 54.840 0.132 0.000 0.845 104 L CB 0.048 42.168 42.059 0.101 0.000 1.143 104 L HN 0.659 nan 8.230 nan 0.000 0.452 105 Y N 4.734 125.063 120.300 0.048 0.000 2.480 105 Y HA 0.396 4.946 4.550 0.000 0.000 0.338 105 Y C 0.049 175.975 175.900 0.043 0.000 1.220 105 Y CA 0.478 58.601 58.100 0.037 0.000 1.430 105 Y CB 0.530 38.995 38.460 0.008 0.000 1.311 105 Y HN 0.861 nan 8.280 nan 0.000 0.575 106 D N 0.837 120.698 120.400 -0.898 0.000 2.808 106 D HA 0.038 4.678 4.640 0.000 0.000 0.294 106 D C 0.097 175.996 176.300 -0.668 0.000 1.278 106 D CA -0.514 53.147 54.000 -0.566 0.000 0.756 106 D CB 0.222 40.907 40.800 -0.192 0.000 1.271 106 D HN 0.468 nan 8.370 nan 0.000 0.425 107 E N -0.340 119.679 120.200 -0.303 0.000 2.171 107 E HA -0.140 4.210 4.350 0.000 0.000 0.197 107 E C 1.853 178.370 176.600 -0.139 0.000 0.997 107 E CA 1.855 58.148 56.400 -0.179 0.000 0.810 107 E CB -0.576 29.081 29.700 -0.071 0.000 0.738 107 E HN 0.515 nan 8.360 nan 0.000 0.467 108 G N 0.202 108.929 108.800 -0.121 0.000 2.433 108 G HA2 -0.238 3.722 3.960 0.000 0.000 0.216 108 G HA3 -0.238 3.722 3.960 0.000 0.000 0.216 108 G C 1.624 176.530 174.900 0.010 0.000 1.186 108 G CA 0.912 45.985 45.100 -0.044 0.000 0.779 108 G HN 0.233 nan 8.290 nan 0.000 0.543 109 V N 0.912 120.821 119.914 -0.007 0.000 2.469 109 V HA -0.190 3.930 4.120 0.000 0.000 0.251 109 V C 2.550 178.725 176.094 0.136 0.000 1.064 109 V CA 2.245 64.641 62.300 0.160 0.000 1.066 109 V CB -0.414 31.447 31.823 0.065 0.000 0.667 109 V HN 0.598 nan 8.190 nan 0.000 0.461 110 E N 0.292 120.486 120.200 -0.010 0.000 2.077 110 E HA -0.240 4.110 4.350 0.000 0.000 0.193 110 E C 2.245 178.912 176.600 0.112 0.000 0.989 110 E CA 1.353 57.818 56.400 0.107 0.000 0.800 110 E CB -0.002 29.760 29.700 0.103 0.000 0.746 110 E HN 0.615 nan 8.360 nan 0.000 0.452 111 K N 0.073 120.521 120.400 0.080 0.000 2.007 111 K HA -0.052 4.268 4.320 0.000 0.000 0.206 111 K C 2.251 178.921 176.600 0.116 0.000 1.047 111 K CA 0.971 57.305 56.287 0.078 0.000 0.937 111 K CB -0.168 32.358 32.500 0.044 0.000 0.718 111 K HN 0.108 nan 8.250 nan 0.000 0.438 112 A N 1.684 124.597 122.820 0.155 0.000 1.940 112 A HA -0.183 4.137 4.320 0.000 0.000 0.219 112 A C 2.152 179.923 177.584 0.311 0.000 1.176 112 A CA 1.416 53.571 52.037 0.197 0.000 0.631 112 A CB -0.711 18.417 19.000 0.213 0.000 0.814 112 A HN 0.197 nan 8.150 nan 0.000 0.446 113 I N -0.584 120.201 120.570 0.358 0.000 2.179 113 I HA -0.298 3.872 4.170 0.000 0.000 0.242 113 I C 2.495 178.753 176.117 0.235 0.000 1.088 113 I CA 1.777 63.272 61.300 0.325 0.000 1.357 113 I CB -0.279 37.867 38.000 0.243 0.000 1.051 113 I HN 0.321 nan 8.210 nan 0.000 0.409 114 K N 0.435 120.941 120.400 0.176 0.000 2.057 114 K HA -0.203 4.117 4.320 0.000 0.000 0.207 114 K C 1.729 178.431 176.600 0.170 0.000 1.049 114 K CA 1.739 58.123 56.287 0.161 0.000 0.931 114 K CB -0.248 32.319 32.500 0.111 0.000 0.714 114 K HN 0.248 nan 8.250 nan 0.000 0.440 115 D N 0.746 121.220 120.400 0.123 0.000 2.084 115 D HA -0.147 4.493 4.640 0.000 0.000 0.194 115 D C 1.959 178.291 176.300 0.052 0.000 0.990 115 D CA 0.945 54.988 54.000 0.073 0.000 0.826 115 D CB -0.608 40.218 40.800 0.043 0.000 0.971 115 D HN 0.167 nan 8.370 nan 0.000 0.453 116 C N 0.322 119.670 119.300 0.080 0.000 2.398 116 C HA -0.181 4.279 4.460 0.000 0.000 0.279 116 C C 2.456 177.408 174.990 -0.063 0.000 1.250 116 C CA 0.240 59.262 59.018 0.007 0.000 1.786 116 C CB -1.212 26.596 27.740 0.113 0.000 2.018 116 C HN 0.278 nan 8.230 nan 0.000 0.494 117 F N 1.793 121.707 119.950 -0.060 0.000 2.149 117 F HA -0.044 4.483 4.527 0.000 0.000 0.294 117 F C 2.262 178.015 175.800 -0.079 0.000 1.095 117 F CA 1.705 59.660 58.000 -0.074 0.000 1.276 117 F CB -0.581 38.416 39.000 -0.006 0.000 1.023 117 F HN 0.260 nan 8.300 nan 0.000 0.480 118 E N 0.191 120.291 120.200 -0.165 0.000 2.338 118 E HA -0.129 4.221 4.350 0.000 0.000 0.197 118 E C 2.069 178.545 176.600 -0.206 0.000 1.007 118 E CA 0.870 57.140 56.400 -0.217 0.000 0.849 118 E CB -0.131 29.551 29.700 -0.029 0.000 0.774 118 E HN 0.473 nan 8.360 nan 0.000 0.506 119 L N 0.059 121.171 121.223 -0.186 0.000 2.416 119 L HA 0.196 4.536 4.340 0.000 0.000 0.216 119 L C 1.176 177.946 176.870 -0.166 0.000 1.098 119 L CA -0.339 54.432 54.840 -0.116 0.000 0.840 119 L CB 0.017 42.040 42.059 -0.060 0.000 0.981 119 L HN -0.015 nan 8.230 nan 0.000 0.462 120 A N 1.021 123.624 122.820 -0.362 0.000 2.304 120 A HA 0.415 4.736 4.320 0.000 0.000 0.271 120 A C -1.825 175.503 177.584 -0.428 0.000 1.091 120 A CA -0.960 50.790 52.037 -0.478 0.000 0.812 120 A CB -0.172 18.377 19.000 -0.753 0.000 1.056 120 A HN -0.015 nan 8.150 nan 0.000 0.489 121 P HA 0.215 nan 4.420 nan 0.000 0.254 121 P C -0.408 176.757 177.300 -0.225 0.000 1.494 121 P CA 0.047 62.993 63.100 -0.256 0.000 0.961 121 P CB -0.125 31.477 31.700 -0.163 0.000 1.493 122 L N 0.588 121.666 121.223 -0.242 0.000 2.436 122 L HA 0.152 4.492 4.340 0.000 0.000 0.265 122 L C 2.572 179.553 176.870 0.186 0.000 1.168 122 L CA -0.551 54.280 54.840 -0.015 0.000 0.815 122 L CB 0.297 42.487 42.059 0.218 0.000 1.109 122 L HN 0.173 nan 8.230 nan 0.000 0.462 123 H N 1.140 120.284 119.070 0.122 0.000 2.343 123 H HA 0.017 4.573 4.556 0.000 0.000 0.307 123 H C 0.127 175.620 175.328 0.275 0.000 1.045 123 H CA -0.196 55.942 56.048 0.150 0.000 1.281 123 H CB -0.242 29.562 29.762 0.071 0.000 1.425 123 H HN 0.543 nan 8.280 nan 0.000 0.540 124 N N 4.146 122.850 118.700 0.006 0.000 2.431 124 N HA 0.097 4.837 4.740 0.000 0.000 0.265 124 N C -2.369 172.977 175.510 -0.274 0.000 1.184 124 N CA -1.239 51.708 53.050 -0.171 0.000 0.943 124 N CB 0.838 39.081 38.487 -0.406 0.000 1.080 124 N HN 0.395 nan 8.380 nan 0.000 0.477 125 P HA 0.135 nan 4.420 nan 0.000 0.272 125 P C -2.586 174.270 177.300 -0.740 0.000 1.240 125 P CA -1.093 61.056 63.100 -1.584 0.000 0.791 125 P CB -0.005 31.008 31.700 -1.145 0.000 0.978 126 P HA 0.058 nan 4.420 nan 0.000 0.271 126 P C -0.212 176.937 177.300 -0.252 0.000 1.216 126 P CA -0.030 62.892 63.100 -0.296 0.000 0.776 126 P CB 0.346 31.942 31.700 -0.174 0.000 0.881 127 N N 3.662 122.242 118.700 -0.199 0.000 2.406 127 N HA 0.093 4.833 4.740 0.000 0.000 0.251 127 N C 0.742 176.128 175.510 -0.206 0.000 1.069 127 N CA -0.171 52.764 53.050 -0.192 0.000 0.947 127 N CB 0.440 38.829 38.487 -0.163 0.000 1.111 127 N HN 0.224 nan 8.380 nan 0.000 0.497 128 M N 3.556 123.030 119.600 -0.209 0.000 2.441 128 M HA 0.098 4.578 4.480 0.000 0.000 0.244 128 M C 1.631 177.770 176.300 -0.269 0.000 1.122 128 M CA 0.229 55.395 55.300 -0.222 0.000 1.041 128 M CB -0.441 32.071 32.600 -0.148 0.000 1.438 128 M HN 0.566 nan 8.290 nan 0.000 0.484 129 M N -0.038 119.367 119.600 -0.324 0.000 2.144 129 M HA -0.152 4.328 4.480 0.000 0.000 0.260 129 M C 2.152 178.243 176.300 -0.349 0.000 1.067 129 M CA 1.918 56.968 55.300 -0.416 0.000 1.095 129 M CB -0.955 31.166 32.600 -0.798 0.000 1.365 129 M HN 0.413 nan 8.290 nan 0.000 0.406 130 G N 0.370 108.986 108.800 -0.306 0.000 2.402 130 G HA2 -0.123 3.837 3.960 0.000 0.000 0.216 130 G HA3 -0.123 3.837 3.960 0.000 0.000 0.216 130 G C 1.462 176.234 174.900 -0.214 0.000 1.162 130 G CA 0.505 45.535 45.100 -0.117 0.000 0.777 130 G HN 0.393 nan 8.290 nan 0.000 0.539 131 I N 1.135 121.401 120.570 -0.507 0.000 2.179 131 I HA -0.184 3.986 4.170 0.000 0.000 0.242 131 I C 3.043 178.874 176.117 -0.477 0.000 1.088 131 I CA 1.160 62.008 61.300 -0.754 0.000 1.357 131 I CB -0.187 37.321 38.000 -0.820 0.000 1.051 131 I HN 0.093 nan 8.210 nan 0.000 0.409 132 S N 0.809 116.323 115.700 -0.310 0.000 2.348 132 S HA -0.197 4.273 4.470 0.000 0.000 0.221 132 S C 2.301 176.833 174.600 -0.113 0.000 1.033 132 S CA 1.385 59.481 58.200 -0.175 0.000 1.010 132 S CB -0.519 62.613 63.200 -0.113 0.000 0.891 132 S HN 0.547 nan 8.310 nan 0.000 0.442 133 A N 0.362 123.128 122.820 -0.090 0.000 1.948 133 A HA -0.199 4.121 4.320 0.000 0.000 0.220 133 A C 2.409 179.969 177.584 -0.040 0.000 1.177 133 A CA 1.627 53.642 52.037 -0.037 0.000 0.636 133 A CB -1.357 17.647 19.000 0.007 0.000 0.815 133 A HN 0.602 nan 8.150 nan 0.000 0.449 134 C N -1.306 117.957 119.300 -0.062 0.000 2.429 134 C HA 0.045 4.505 4.460 0.000 0.000 0.277 134 C C 3.317 178.282 174.990 -0.042 0.000 1.262 134 C CA 0.860 59.853 59.018 -0.041 0.000 1.733 134 C CB -1.251 26.479 27.740 -0.017 0.000 2.010 134 C HN 0.709 nan 8.230 nan 0.000 0.483 135 A N 0.090 122.871 122.820 -0.066 0.000 1.933 135 A HA -0.192 4.129 4.320 0.000 0.000 0.218 135 A C 1.987 179.574 177.584 0.006 0.000 1.175 135 A CA 1.720 53.751 52.037 -0.011 0.000 0.628 135 A CB -0.464 18.548 19.000 0.020 0.000 0.814 135 A HN 0.747 nan 8.150 nan 0.000 0.444 136 E N -0.398 119.798 120.200 -0.006 0.000 2.051 136 E HA -0.087 4.263 4.350 0.000 0.000 0.189 136 E C 1.880 178.478 176.600 -0.004 0.000 0.979 136 E CA 0.899 57.299 56.400 -0.000 0.000 0.803 136 E CB -0.178 29.520 29.700 -0.003 0.000 0.761 136 E HN 0.501 nan 8.360 nan 0.000 0.451 137 I N 1.269 121.833 120.570 -0.011 0.000 2.202 137 I HA -0.149 4.021 4.170 0.000 0.000 0.242 137 I C 1.740 177.850 176.117 -0.011 0.000 1.091 137 I CA 1.346 62.637 61.300 -0.014 0.000 1.368 137 I CB -0.596 37.390 38.000 -0.024 0.000 1.058 137 I HN 0.194 nan 8.210 nan 0.000 0.410 138 M N -0.475 119.120 119.600 -0.008 0.000 2.488 138 M HA 0.386 4.866 4.480 0.000 0.000 0.204 138 M C -2.217 174.090 176.300 0.010 0.000 0.969 138 M CA -1.525 53.774 55.300 -0.002 0.000 0.720 138 M CB 0.937 33.533 32.600 -0.007 0.000 1.427 138 M HN -0.246 nan 8.290 nan 0.000 0.427 139 P HA -0.113 nan 4.420 nan 0.000 0.216 139 P C 1.557 178.877 177.300 0.033 0.000 1.150 139 P CA 1.948 65.064 63.100 0.028 0.000 0.843 139 P CB 0.109 31.822 31.700 0.023 0.000 0.787 140 G N -2.103 106.712 108.800 0.024 0.000 2.985 140 G HA2 -0.004 3.956 3.960 0.000 0.000 0.209 140 G HA3 -0.004 3.956 3.960 0.000 0.000 0.209 140 G C 0.170 175.086 174.900 0.027 0.000 1.165 140 G CA 0.152 45.267 45.100 0.025 0.000 0.776 140 G HN 0.210 nan 8.290 nan 0.000 0.541 141 T N 2.776 117.346 114.554 0.026 0.000 2.771 141 T HA 0.432 4.782 4.350 0.000 0.000 0.291 141 T C -2.490 172.234 174.700 0.040 0.000 0.954 141 T CA -1.018 61.096 62.100 0.025 0.000 1.045 141 T CB 1.885 70.761 68.868 0.013 0.000 0.917 141 T HN -0.096 nan 8.240 nan 0.000 0.484 142 P HA 0.205 nan 4.420 nan 0.000 0.264 142 P C -0.679 176.657 177.300 0.060 0.000 1.193 142 P CA -0.153 62.981 63.100 0.057 0.000 0.763 142 P CB 0.355 32.082 31.700 0.045 0.000 0.810 143 M N 3.631 123.289 119.600 0.095 0.000 2.321 143 M HA 0.455 4.935 4.480 0.000 0.000 0.315 143 M C -1.592 174.782 176.300 0.123 0.000 1.052 143 M CA -0.777 54.582 55.300 0.099 0.000 0.936 143 M CB 1.564 34.216 32.600 0.087 0.000 1.639 143 M HN -0.047 nan 8.290 nan 0.000 0.433 144 V N 6.015 125.981 119.914 0.086 0.000 2.448 144 V HA 0.496 4.616 4.120 0.000 0.000 0.295 144 V C -0.367 175.744 176.094 0.028 0.000 1.025 144 V CA -0.831 61.509 62.300 0.066 0.000 0.859 144 V CB 1.742 33.587 31.823 0.037 0.000 0.988 144 V HN 0.676 nan 8.190 nan 0.000 0.431 145 I N 5.414 125.967 120.570 -0.027 0.000 2.331 145 I HA 0.430 4.601 4.170 0.000 0.000 0.292 145 I C -0.019 175.871 176.117 -0.378 0.000 0.998 145 I CA -0.491 60.665 61.300 -0.241 0.000 1.267 145 I CB 1.495 39.270 38.000 -0.375 0.000 1.386 145 I HN 0.231 nan 8.210 nan 0.000 0.476 146 V N 7.132 126.802 119.914 -0.407 0.000 2.459 146 V HA 0.433 4.553 4.120 0.000 0.000 0.295 146 V C -0.331 175.498 176.094 -0.442 0.000 1.029 146 V CA -0.583 61.552 62.300 -0.275 0.000 0.874 146 V CB 1.531 33.285 31.823 -0.114 0.000 0.985 146 V HN 0.354 nan 8.190 nan 0.000 0.438 147 F N 1.922 121.865 119.950 -0.012 0.000 2.421 147 F HA 0.426 4.953 4.527 0.000 0.000 0.337 147 F C 1.245 177.070 175.800 0.041 0.000 1.105 147 F CA -0.569 57.438 58.000 0.011 0.000 1.049 147 F CB 1.297 40.308 39.000 0.018 0.000 1.139 147 F HN 0.426 nan 8.300 nan 0.000 0.479 148 D N 0.269 120.801 120.400 0.220 0.000 2.347 148 D HA -0.073 4.567 4.640 0.000 0.000 0.215 148 D C 2.083 178.473 176.300 0.150 0.000 0.976 148 D CA 1.139 55.247 54.000 0.181 0.000 0.884 148 D CB 0.088 41.016 40.800 0.213 0.000 0.915 148 D HN 0.643 nan 8.370 nan 0.000 0.526 149 T N -2.550 112.070 114.554 0.111 0.000 3.051 149 T HA 0.248 4.598 4.350 0.000 0.000 0.255 149 T C 2.065 176.806 174.700 0.068 0.000 1.085 149 T CA 0.613 62.699 62.100 -0.023 0.000 1.109 149 T CB 0.175 68.918 68.868 -0.207 0.000 0.921 149 T HN -0.014 nan 8.240 nan 0.000 0.488 150 A N 1.853 124.762 122.820 0.148 0.000 1.892 150 A HA -0.054 4.266 4.320 0.000 0.000 0.218 150 A C 1.943 179.595 177.584 0.114 0.000 1.188 150 A CA 1.755 53.882 52.037 0.151 0.000 0.631 150 A CB -1.368 17.780 19.000 0.247 0.000 0.822 150 A HN 0.505 nan 8.150 nan 0.000 0.447 151 F N 0.632 120.510 119.950 -0.119 0.000 2.202 151 F HA -0.209 4.318 4.527 0.000 0.000 0.301 151 F C 2.097 177.756 175.800 -0.236 0.000 1.082 151 F CA 1.951 59.829 58.000 -0.202 0.000 1.313 151 F CB -0.293 38.528 39.000 -0.299 0.000 1.024 151 F HN 0.432 nan 8.300 nan 0.000 0.495 152 H N -0.728 118.291 119.070 -0.085 0.000 2.539 152 H HA 0.104 4.660 4.556 0.000 0.000 0.267 152 H C 1.760 176.967 175.328 -0.202 0.000 0.982 152 H CA 0.405 56.310 56.048 -0.238 0.000 1.146 152 H CB -0.146 29.510 29.762 -0.177 0.000 1.382 152 H HN 0.354 nan 8.280 nan 0.000 0.577 153 Q N 0.656 120.424 119.800 -0.053 0.000 2.500 153 Q HA -0.053 4.287 4.340 0.000 0.000 0.213 153 Q C 1.530 177.474 176.000 -0.092 0.000 0.974 153 Q CA 0.967 56.726 55.803 -0.073 0.000 0.918 153 Q CB -0.214 28.506 28.738 -0.031 0.000 0.980 153 Q HN 0.579 nan 8.270 nan 0.000 0.505 154 T N -3.495 110.986 114.554 -0.121 0.000 3.129 154 T HA 0.187 4.537 4.350 0.000 0.000 0.251 154 T C 0.997 175.630 174.700 -0.110 0.000 1.117 154 T CA -0.161 61.872 62.100 -0.112 0.000 1.034 154 T CB 0.056 68.834 68.868 -0.149 0.000 0.968 154 T HN 0.022 nan 8.240 nan 0.000 0.526 155 M N 3.518 123.056 119.600 -0.102 0.000 2.249 155 M HA 0.218 4.698 4.480 0.000 0.000 0.340 155 M C -2.003 174.268 176.300 -0.047 0.000 1.166 155 M CA -1.657 53.585 55.300 -0.097 0.000 1.115 155 M CB 0.489 33.050 32.600 -0.066 0.000 1.606 155 M HN 0.037 nan 8.290 nan 0.000 0.448 156 P HA 0.206 nan 4.420 nan 0.000 0.276 156 P C -2.537 174.309 177.300 -0.757 0.000 1.244 156 P CA -1.381 61.434 63.100 -0.475 0.000 0.801 156 P CB 0.058 31.279 31.700 -0.799 0.000 1.006 157 P HA -0.160 nan 4.420 nan 0.000 0.216 157 P C 1.353 178.088 177.300 -0.942 0.000 1.150 157 P CA 1.631 63.933 63.100 -1.331 0.000 0.837 157 P CB -0.691 30.621 31.700 -0.645 0.000 0.786 158 Y N -1.963 118.069 120.300 -0.446 0.000 2.616 158 Y HA 0.327 4.877 4.550 0.000 0.000 0.296 158 Y C 1.947 177.670 175.900 -0.295 0.000 1.154 158 Y CA 0.245 58.157 58.100 -0.313 0.000 1.325 158 Y CB -1.494 36.847 38.460 -0.199 0.000 1.007 158 Y HN -0.126 nan 8.280 nan 0.000 0.542 159 A N 0.256 122.744 122.820 -0.553 0.000 1.963 159 A HA 0.061 4.381 4.320 0.000 0.000 0.207 159 A C 1.701 179.095 177.584 -0.316 0.000 1.243 159 A CA 0.575 52.416 52.037 -0.327 0.000 0.728 159 A CB -1.058 17.742 19.000 -0.333 0.000 0.895 159 A HN 0.608 nan 8.150 nan 0.000 0.467 160 Y N -1.772 118.299 120.300 -0.382 0.000 2.523 160 Y HA 0.459 5.009 4.550 0.000 0.000 0.279 160 Y C 0.610 176.189 175.900 -0.535 0.000 1.139 160 Y CA -0.756 57.081 58.100 -0.439 0.000 1.296 160 Y CB -0.314 37.912 38.460 -0.390 0.000 1.045 160 Y HN 0.002 nan 8.280 nan 0.000 0.538 161 M N 1.364 120.670 119.600 -0.491 0.000 2.216 161 M HA 0.187 4.667 4.480 0.000 0.000 0.356 161 M C -1.205 174.880 176.300 -0.360 0.000 1.205 161 M CA -0.717 54.343 55.300 -0.400 0.000 1.122 161 M CB 0.399 32.758 32.600 -0.402 0.000 1.571 161 M HN 0.140 nan 8.290 nan 0.000 0.464 162 Y N 0.186 120.434 120.300 -0.087 0.000 2.354 162 Y HA 0.425 4.976 4.550 0.000 0.000 0.322 162 Y C 0.875 176.753 175.900 -0.037 0.000 1.253 162 Y CA -0.733 57.339 58.100 -0.046 0.000 1.272 162 Y CB 0.859 39.294 38.460 -0.041 0.000 1.255 162 Y HN 0.744 nan 8.280 nan 0.000 0.500 163 A N 4.155 127.070 122.820 0.159 0.000 3.077 163 A HA 0.434 4.754 4.320 0.000 0.000 0.255 163 A C -0.423 177.215 177.584 0.090 0.000 1.728 163 A CA 0.012 52.105 52.037 0.092 0.000 1.383 163 A CB -1.441 17.599 19.000 0.066 0.000 1.097 163 A HN 0.684 nan 8.150 nan 0.000 0.634 164 L N -0.163 121.119 121.223 0.099 0.000 2.271 164 L HA 0.486 4.826 4.340 0.000 0.000 0.265 164 L C -2.192 174.728 176.870 0.083 0.000 1.013 164 L CA -2.627 52.255 54.840 0.069 0.000 0.820 164 L CB 1.415 43.501 42.059 0.045 0.000 1.352 164 L HN 0.144 nan 8.230 nan 0.000 0.443 165 P HA -0.047 nan 4.420 nan 0.000 0.264 165 P C -0.111 177.271 177.300 0.136 0.000 1.193 165 P CA 0.173 63.335 63.100 0.102 0.000 0.763 165 P CB 0.243 31.989 31.700 0.076 0.000 0.810 166 Y N 3.767 124.107 120.300 0.066 0.000 2.193 166 Y HA -0.310 4.240 4.550 0.000 0.000 0.285 166 Y C 2.049 178.025 175.900 0.127 0.000 1.166 166 Y CA 2.310 60.471 58.100 0.101 0.000 1.181 166 Y CB -0.187 38.320 38.460 0.077 0.000 0.976 166 Y HN 0.461 nan 8.280 nan 0.000 0.520 167 D N -0.275 120.233 120.400 0.180 0.000 2.218 167 D HA -0.224 4.417 4.640 0.000 0.000 0.204 167 D C 1.903 178.191 176.300 -0.020 0.000 0.976 167 D CA 1.397 55.445 54.000 0.080 0.000 0.853 167 D CB -0.791 40.053 40.800 0.073 0.000 0.939 167 D HN 0.480 nan 8.370 nan 0.000 0.481 168 L N -0.679 120.553 121.223 0.014 0.000 2.141 168 L HA -0.143 4.197 4.340 0.000 0.000 0.209 168 L C 2.619 179.484 176.870 -0.008 0.000 1.094 168 L CA 0.939 55.801 54.840 0.037 0.000 0.763 168 L CB -0.647 41.448 42.059 0.060 0.000 0.908 168 L HN 0.038 nan 8.230 nan 0.000 0.437 169 Y N 1.083 121.273 120.300 -0.183 0.000 2.200 169 Y HA -0.232 4.318 4.550 0.000 0.000 0.290 169 Y C 2.476 178.265 175.900 -0.185 0.000 1.137 169 Y CA 1.749 59.716 58.100 -0.221 0.000 1.163 169 Y CB -0.158 38.043 38.460 -0.432 0.000 0.988 169 Y HN 0.138 nan 8.280 nan 0.000 0.518 170 E N 0.021 119.936 120.200 -0.475 0.000 2.072 170 E HA -0.152 4.198 4.350 0.000 0.000 0.190 170 E C 2.208 178.617 176.600 -0.318 0.000 0.982 170 E CA 1.073 57.204 56.400 -0.449 0.000 0.803 170 E CB -0.091 29.513 29.700 -0.160 0.000 0.755 170 E HN 0.431 nan 8.360 nan 0.000 0.453 171 K N -0.758 119.470 120.400 -0.287 0.000 2.137 171 K HA -0.075 4.245 4.320 0.000 0.000 0.202 171 K C 1.116 177.420 176.600 -0.493 0.000 1.052 171 K CA 1.002 57.050 56.287 -0.399 0.000 0.961 171 K CB 0.226 32.429 32.500 -0.496 0.000 0.741 171 K HN 0.226 nan 8.250 nan 0.000 0.452 172 H N -1.531 117.494 119.070 -0.075 0.000 2.893 172 H HA 0.200 4.757 4.556 0.000 0.000 0.270 172 H C 0.658 175.999 175.328 0.022 0.000 1.095 172 H CA 0.565 56.601 56.048 -0.021 0.000 1.186 172 H CB 1.314 31.070 29.762 -0.010 0.000 1.562 172 H HN 0.471 nan 8.280 nan 0.000 0.536 173 G N 1.669 110.473 108.800 0.006 0.000 2.179 173 G HA2 -0.298 3.662 3.960 0.000 0.000 0.257 173 G HA3 -0.298 3.662 3.960 0.000 0.000 0.257 173 G C 0.305 175.366 174.900 0.267 0.000 1.010 173 G CA 0.467 45.616 45.100 0.082 0.000 0.736 173 G HN 0.224 nan 8.290 nan 0.000 0.513 174 V N 1.135 121.099 119.914 0.083 0.000 2.446 174 V HA 0.574 4.694 4.120 0.000 0.000 0.276 174 V C 0.827 177.016 176.094 0.157 0.000 1.030 174 V CA 1.061 63.251 62.300 -0.184 0.000 1.033 174 V CB 0.134 31.752 31.823 -0.341 0.000 0.993 174 V HN 0.970 nan 8.190 nan 0.000 0.477 175 R N 3.190 123.808 120.500 0.196 0.000 2.752 175 R HA 0.497 4.837 4.340 0.000 0.000 0.277 175 R C -1.129 175.173 176.300 0.004 0.000 1.024 175 R CA -1.156 54.983 56.100 0.065 0.000 0.866 175 R CB 1.303 31.555 30.300 -0.080 0.000 1.278 175 R HN 0.362 nan 8.270 nan 0.000 0.473 176 K N 0.816 121.059 120.400 -0.260 0.000 2.276 176 K HA 0.175 4.495 4.320 0.000 0.000 0.283 176 K C -0.685 175.690 176.600 -0.376 0.000 1.044 176 K CA -0.164 56.018 56.287 -0.175 0.000 0.944 176 K CB 0.470 32.816 32.500 -0.256 0.000 1.012 176 K HN 0.581 nan 8.250 nan 0.000 0.472 177 Y N 2.412 122.683 120.300 -0.048 0.000 2.472 177 Y HA 0.242 4.792 4.550 0.000 0.000 0.288 177 Y C 0.936 176.554 175.900 -0.470 0.000 1.154 177 Y CA 0.777 58.719 58.100 -0.263 0.000 1.238 177 Y CB 0.334 38.582 38.460 -0.353 0.000 1.287 177 Y HN 0.945 nan 8.280 nan 0.000 0.524 178 G N 0.106 108.578 108.800 -0.547 0.000 2.705 178 G HA2 -0.105 3.855 3.960 0.000 0.000 0.686 178 G HA3 -0.105 3.855 3.960 0.000 0.000 0.686 178 G C -1.031 173.321 174.900 -0.913 0.000 1.285 178 G CA -0.741 43.971 45.100 -0.647 0.000 0.800 178 G HN 0.077 nan 8.290 nan 0.000 0.611 179 F N -1.258 118.755 119.950 0.104 0.000 2.849 179 F HA 0.724 5.251 4.527 0.000 0.000 0.341 179 F C 1.305 177.234 175.800 0.216 0.000 1.185 179 F CA 0.141 58.185 58.000 0.073 0.000 1.007 179 F CB 0.917 39.801 39.000 -0.193 0.000 1.454 179 F HN 0.832 nan 8.300 nan 0.000 0.518 180 H N -1.463 117.800 119.070 0.322 0.000 3.010 180 H HA -0.184 4.372 4.556 0.000 0.000 0.272 180 H C 1.549 176.987 175.328 0.183 0.000 1.151 180 H CA 0.068 56.149 56.048 0.055 0.000 1.159 180 H CB -1.342 28.261 29.762 -0.264 0.000 1.295 180 H HN 0.838 nan 8.280 nan 0.000 0.344 181 G N -0.159 108.827 108.800 0.310 0.000 2.513 181 G HA2 -0.359 3.602 3.960 0.000 0.000 0.219 181 G HA3 -0.359 3.602 3.960 0.000 0.000 0.219 181 G C 1.632 176.530 174.900 -0.003 0.000 1.160 181 G CA 1.630 46.814 45.100 0.140 0.000 0.767 181 G HN 0.490 nan 8.290 nan 0.000 0.571 182 T N 0.354 114.916 114.554 0.014 0.000 2.746 182 T HA -0.133 4.217 4.350 0.000 0.000 0.267 182 T C 2.660 177.335 174.700 -0.042 0.000 1.039 182 T CA 1.675 63.750 62.100 -0.043 0.000 1.142 182 T CB -0.304 68.555 68.868 -0.015 0.000 0.866 182 T HN 0.356 nan 8.240 nan 0.000 0.444 183 S N 0.129 115.819 115.700 -0.016 0.000 2.355 183 S HA -0.150 4.320 4.470 0.000 0.000 0.222 183 S C 1.865 176.464 174.600 -0.001 0.000 1.031 183 S CA 1.379 59.581 58.200 0.003 0.000 0.993 183 S CB -0.382 62.818 63.200 0.000 0.000 0.859 183 S HN 0.671 nan 8.310 nan 0.000 0.453 184 H N 0.749 119.844 119.070 0.042 0.000 2.353 184 H HA 0.003 4.560 4.556 0.000 0.000 0.300 184 H C 2.301 177.507 175.328 -0.204 0.000 1.090 184 H CA 1.884 57.959 56.048 0.044 0.000 1.327 184 H CB -0.054 29.853 29.762 0.242 0.000 1.383 184 H HN 0.337 nan 8.280 nan 0.000 0.508 185 K N 0.055 120.119 120.400 -0.560 0.000 2.026 185 K HA -0.225 4.095 4.320 0.000 0.000 0.208 185 K C 2.048 178.487 176.600 -0.268 0.000 1.048 185 K CA 1.460 57.218 56.287 -0.882 0.000 0.929 185 K CB -0.230 31.570 32.500 -1.167 0.000 0.713 185 K HN 0.291 nan 8.250 nan 0.000 0.439 186 Y N 1.373 121.539 120.300 -0.223 0.000 2.097 186 Y HA -0.252 4.298 4.550 0.000 0.000 0.282 186 Y C 1.954 177.817 175.900 -0.060 0.000 1.152 186 Y CA 2.042 60.074 58.100 -0.114 0.000 1.136 186 Y CB -0.415 37.995 38.460 -0.084 0.000 0.975 186 Y HN 0.000 nan 8.280 nan 0.000 0.498 187 V N -0.943 118.954 119.914 -0.028 0.000 2.626 187 V HA -0.081 4.039 4.120 0.000 0.000 0.252 187 V C 2.288 178.347 176.094 -0.058 0.000 1.067 187 V CA 1.518 63.773 62.300 -0.076 0.000 1.081 187 V CB -1.744 30.127 31.823 0.080 0.000 0.686 187 V HN 0.452 nan 8.190 nan 0.000 0.468 188 A N 0.267 123.082 122.820 -0.009 0.000 1.933 188 A HA -0.193 4.127 4.320 0.000 0.000 0.218 188 A C 2.186 179.758 177.584 -0.020 0.000 1.175 188 A CA 1.923 53.986 52.037 0.044 0.000 0.628 188 A CB -0.588 18.482 19.000 0.116 0.000 0.814 188 A HN 0.643 nan 8.150 nan 0.000 0.444 189 E N -0.732 119.404 120.200 -0.107 0.000 2.072 189 E HA -0.149 4.201 4.350 0.000 0.000 0.191 189 E C 2.342 178.837 176.600 -0.175 0.000 0.985 189 E CA 0.854 57.176 56.400 -0.130 0.000 0.801 189 E CB -0.000 29.596 29.700 -0.172 0.000 0.750 189 E HN 0.330 nan 8.360 nan 0.000 0.452 190 R N 0.059 120.388 120.500 -0.286 0.000 2.092 190 R HA -0.046 4.294 4.340 0.000 0.000 0.231 190 R C 2.170 178.348 176.300 -0.202 0.000 1.119 190 R CA 1.155 57.088 56.100 -0.279 0.000 0.970 190 R CB -0.847 29.239 30.300 -0.358 0.000 0.864 190 R HN 0.166 nan 8.270 nan 0.000 0.440 191 A N 1.369 124.121 122.820 -0.114 0.000 1.933 191 A HA -0.043 4.277 4.320 0.000 0.000 0.218 191 A C 2.404 179.994 177.584 0.010 0.000 1.175 191 A CA 1.742 53.764 52.037 -0.024 0.000 0.628 191 A CB -0.517 18.613 19.000 0.217 0.000 0.814 191 A HN 0.336 nan 8.150 nan 0.000 0.444 192 A N -0.621 122.203 122.820 0.007 0.000 1.902 192 A HA -0.005 4.315 4.320 0.000 0.000 0.217 192 A C 1.991 179.563 177.584 -0.020 0.000 1.181 192 A CA 1.644 53.694 52.037 0.022 0.000 0.623 192 A CB -0.498 18.511 19.000 0.015 0.000 0.818 192 A HN 0.383 nan 8.150 nan 0.000 0.443 193 L N -0.708 120.471 121.223 -0.072 0.000 2.046 193 L HA -0.107 4.233 4.340 0.000 0.000 0.208 193 L C 2.651 179.453 176.870 -0.113 0.000 1.077 193 L CA 1.889 56.678 54.840 -0.085 0.000 0.747 193 L CB -0.940 41.054 42.059 -0.109 0.000 0.896 193 L HN 0.417 nan 8.230 nan 0.000 0.432 194 M N -1.778 117.692 119.600 -0.216 0.000 2.374 194 M HA -0.178 4.303 4.480 0.000 0.000 0.264 194 M C 1.939 178.167 176.300 -0.120 0.000 1.067 194 M CA 1.215 56.323 55.300 -0.321 0.000 1.103 194 M CB -0.180 31.901 32.600 -0.865 0.000 1.402 194 M HN 0.179 nan 8.290 nan 0.000 0.444 195 L N -0.610 120.624 121.223 0.018 0.000 2.492 195 L HA 0.124 4.464 4.340 0.000 0.000 0.223 195 L C 1.209 178.121 176.870 0.069 0.000 1.132 195 L CA 0.177 55.105 54.840 0.147 0.000 0.850 195 L CB -0.420 41.748 42.059 0.182 0.000 0.966 195 L HN 0.555 nan 8.230 nan 0.000 0.454 196 G N 1.239 110.051 108.800 0.021 0.000 2.246 196 G HA2 -0.290 3.670 3.960 0.000 0.000 0.273 196 G HA3 -0.290 3.670 3.960 0.000 0.000 0.273 196 G C 0.026 174.938 174.900 0.021 0.000 1.055 196 G CA 0.339 45.446 45.100 0.013 0.000 0.851 196 G HN 0.378 nan 8.290 nan 0.000 0.500 197 K N -0.421 119.994 120.400 0.025 0.000 2.477 197 K HA 0.543 4.863 4.320 0.000 0.000 0.255 197 K C -2.713 173.899 176.600 0.021 0.000 0.952 197 K CA -2.257 54.046 56.287 0.026 0.000 0.826 197 K CB 2.495 35.017 32.500 0.038 0.000 1.331 197 K HN -0.046 nan 8.250 nan 0.000 0.437 198 P HA 0.041 nan 4.420 nan 0.000 0.271 198 P C -0.068 177.247 177.300 0.024 0.000 1.216 198 P CA 0.000 63.110 63.100 0.017 0.000 0.776 198 P CB 0.906 32.616 31.700 0.016 0.000 0.881 199 A N 3.120 125.955 122.820 0.024 0.000 1.927 199 A HA -0.287 4.033 4.320 0.000 0.000 0.220 199 A C 1.772 179.380 177.584 0.040 0.000 1.185 199 A CA 1.982 54.040 52.037 0.035 0.000 0.639 199 A CB -1.243 17.779 19.000 0.038 0.000 0.820 199 A HN 0.595 nan 8.150 nan 0.000 0.451 200 E N 0.118 120.338 120.200 0.033 0.000 2.267 200 E HA -0.157 4.193 4.350 0.000 0.000 0.197 200 E C 1.474 178.090 176.600 0.027 0.000 0.998 200 E CA 1.422 57.840 56.400 0.029 0.000 0.830 200 E CB -0.201 29.514 29.700 0.024 0.000 0.751 200 E HN 0.814 nan 8.360 nan 0.000 0.491 201 E N 0.028 120.245 120.200 0.029 0.000 2.463 201 E HA 0.047 4.397 4.350 0.000 0.000 0.193 201 E C -0.055 176.565 176.600 0.033 0.000 1.041 201 E CA 0.216 56.633 56.400 0.027 0.000 0.879 201 E CB 0.473 30.188 29.700 0.025 0.000 0.997 201 E HN 0.200 nan 8.360 nan 0.000 0.478 202 T N -1.235 113.343 114.554 0.041 0.000 2.925 202 T HA 0.446 4.796 4.350 0.000 0.000 0.285 202 T C -0.230 174.498 174.700 0.048 0.000 1.021 202 T CA -0.959 61.171 62.100 0.050 0.000 1.042 202 T CB 2.001 70.908 68.868 0.066 0.000 1.037 202 T HN -0.205 nan 8.240 nan 0.000 0.481 203 K N 2.509 122.938 120.400 0.047 0.000 2.535 203 K HA 0.547 4.867 4.320 0.000 0.000 0.253 203 K C -1.089 175.541 176.600 0.051 0.000 0.953 203 K CA -0.521 55.791 56.287 0.041 0.000 0.863 203 K CB 1.585 34.102 32.500 0.028 0.000 1.111 203 K HN 0.614 nan 8.250 nan 0.000 0.431 204 I N 3.613 124.223 120.570 0.066 0.000 2.608 204 I HA 0.455 4.625 4.170 0.000 0.000 0.295 204 I C -0.357 175.812 176.117 0.087 0.000 1.049 204 I CA -1.036 60.311 61.300 0.078 0.000 1.063 204 I CB 2.090 40.156 38.000 0.111 0.000 1.248 204 I HN 0.381 nan 8.210 nan 0.000 0.424 205 I N 4.307 124.922 120.570 0.074 0.000 2.339 205 I HA 0.285 4.455 4.170 0.000 0.000 0.290 205 I C -0.055 176.102 176.117 0.067 0.000 0.994 205 I CA -0.361 61.001 61.300 0.103 0.000 1.191 205 I CB 1.793 39.848 38.000 0.091 0.000 1.343 205 I HN 0.585 nan 8.210 nan 0.000 0.458 206 T N 2.205 116.846 114.554 0.145 0.000 2.794 206 T HA 0.477 4.827 4.350 0.000 0.000 0.280 206 T C -0.517 174.302 174.700 0.198 0.000 0.987 206 T CA -0.665 61.546 62.100 0.186 0.000 0.993 206 T CB 0.944 70.043 68.868 0.385 0.000 0.939 206 T HN 0.538 nan 8.240 nan 0.000 0.449 207 C N 3.904 123.204 119.300 -0.000 0.000 2.291 207 C HA 0.433 4.893 4.460 0.000 0.000 0.322 207 C C 0.182 175.201 174.990 0.048 0.000 1.205 207 C CA -0.903 58.102 59.018 -0.022 0.000 1.495 207 C CB -1.556 25.973 27.740 -0.352 0.000 2.127 207 C HN 1.125 nan 8.230 nan 0.000 0.452 208 H N 3.501 122.565 119.070 -0.009 0.000 2.872 208 H HA 0.520 5.076 4.556 0.000 0.000 0.273 208 H C -0.656 174.621 175.328 -0.085 0.000 1.205 208 H CA -0.265 55.683 56.048 -0.167 0.000 1.342 208 H CB 0.147 29.625 29.762 -0.472 0.000 1.469 208 H HN 0.675 nan 8.280 nan 0.000 0.487 209 L N 5.994 127.153 121.223 -0.105 0.000 2.283 209 L HA 0.508 4.848 4.340 0.000 0.000 0.281 209 L C 0.707 177.465 176.870 -0.187 0.000 1.033 209 L CA -0.319 54.511 54.840 -0.015 0.000 0.848 209 L CB 1.120 43.252 42.059 0.122 0.000 1.226 209 L HN 0.778 nan 8.230 nan 0.000 0.429 210 G N 1.207 109.926 108.800 -0.135 0.000 3.183 210 G HA2 0.078 4.038 3.960 0.000 0.000 0.247 210 G HA3 0.078 4.038 3.960 0.000 0.000 0.247 210 G C 0.313 175.200 174.900 -0.022 0.000 1.211 210 G CA -0.328 44.689 45.100 -0.139 0.000 0.835 210 G HN 0.440 nan 8.290 nan 0.000 0.604 211 N N -0.691 118.050 118.700 0.068 0.000 2.149 211 N HA 0.078 4.818 4.740 0.000 0.000 0.188 211 N C 1.065 176.695 175.510 0.201 0.000 1.019 211 N CA 1.606 54.748 53.050 0.154 0.000 0.857 211 N CB -0.186 38.385 38.487 0.140 0.000 0.997 211 N HN 0.624 nan 8.380 nan 0.000 0.426 212 G N -1.202 107.739 108.800 0.235 0.000 2.388 212 G HA2 0.580 4.540 3.960 0.000 0.000 0.330 212 G HA3 0.580 4.540 3.960 0.000 0.000 0.330 212 G C -1.241 173.888 174.900 0.383 0.000 1.142 212 G CA -0.446 44.846 45.100 0.320 0.000 0.908 212 G HN 0.137 nan 8.290 nan 0.000 0.473 213 S N -0.366 115.563 115.700 0.381 0.000 2.538 213 S HA 0.818 5.288 4.470 0.000 0.000 0.288 213 S C -0.336 174.451 174.600 0.312 0.000 1.108 213 S CA -0.628 57.775 58.200 0.338 0.000 0.971 213 S CB 1.886 65.266 63.200 0.300 0.000 1.041 213 S HN 1.315 nan 8.310 nan 0.000 0.483 214 S N 2.243 118.141 115.700 0.331 0.000 2.550 214 S HA 0.758 5.228 4.470 0.000 0.000 0.270 214 S C -1.421 173.343 174.600 0.273 0.000 1.145 214 S CA -0.876 57.486 58.200 0.271 0.000 0.852 214 S CB 0.912 64.401 63.200 0.480 0.000 1.119 214 S HN 0.472 nan 8.310 nan 0.000 0.465 215 I N 1.724 122.313 120.570 0.032 0.000 2.569 215 I HA 0.620 4.791 4.170 0.000 0.000 0.296 215 I C -0.271 175.913 176.117 0.112 0.000 1.028 215 I CA -0.407 60.932 61.300 0.066 0.000 1.082 215 I CB 1.733 39.618 38.000 -0.193 0.000 1.264 215 I HN 0.803 nan 8.210 nan 0.000 0.429 216 T N 3.420 118.021 114.554 0.079 0.000 2.893 216 T HA 0.654 5.004 4.350 0.000 0.000 0.293 216 T C -0.359 174.390 174.700 0.082 0.000 1.027 216 T CA -0.543 61.539 62.100 -0.031 0.000 0.988 216 T CB 2.183 70.851 68.868 -0.333 0.000 1.043 216 T HN 0.705 nan 8.240 nan 0.000 0.461 217 A N 2.446 125.168 122.820 -0.162 0.000 2.253 217 A HA 0.667 4.987 4.320 0.000 0.000 0.316 217 A C -0.350 177.180 177.584 -0.090 0.000 1.327 217 A CA -0.535 51.407 52.037 -0.159 0.000 0.917 217 A CB 0.135 18.853 19.000 -0.470 0.000 1.162 217 A HN 0.671 nan 8.150 nan 0.000 0.535 218 V N 3.189 123.113 119.914 0.017 0.000 2.328 218 V HA 0.325 4.445 4.120 0.000 0.000 0.278 218 V C 0.149 176.262 176.094 0.031 0.000 1.021 218 V CA -0.406 61.922 62.300 0.047 0.000 0.838 218 V CB 1.078 33.008 31.823 0.177 0.000 0.999 218 V HN 0.947 nan 8.190 nan 0.000 0.447 219 E N 3.795 123.991 120.200 -0.006 0.000 2.092 219 E HA 0.519 4.869 4.350 0.000 0.000 0.271 219 E C 0.947 177.555 176.600 0.013 0.000 0.919 219 E CA 0.131 56.532 56.400 0.000 0.000 0.760 219 E CB 1.042 30.729 29.700 -0.022 0.000 1.106 219 E HN 0.991 nan 8.360 nan 0.000 0.408 220 G N 3.383 112.202 108.800 0.030 0.000 2.283 220 G HA2 -0.284 3.676 3.960 0.000 0.000 0.280 220 G HA3 -0.284 3.676 3.960 0.000 0.000 0.280 220 G C 0.885 175.814 174.900 0.049 0.000 1.029 220 G CA 0.421 45.542 45.100 0.034 0.000 0.840 220 G HN 1.411 nan 8.290 nan 0.000 0.505 221 G N -1.266 107.581 108.800 0.078 0.000 2.195 221 G HA2 -0.143 3.817 3.960 0.000 0.000 0.246 221 G HA3 -0.143 3.817 3.960 0.000 0.000 0.246 221 G C 0.340 175.338 174.900 0.163 0.000 0.984 221 G CA 1.199 46.375 45.100 0.127 0.000 0.633 221 G HN 1.915 nan 8.290 nan 0.000 0.525 222 K N 0.004 120.429 120.400 0.041 0.000 2.207 222 K HA 0.738 5.058 4.320 0.000 0.000 0.255 222 K C -0.027 176.407 176.600 -0.276 0.000 0.941 222 K CA -0.144 56.075 56.287 -0.112 0.000 0.825 222 K CB 2.079 34.518 32.500 -0.101 0.000 1.119 222 K HN 0.367 nan 8.250 nan 0.000 0.430 223 S N 1.802 117.080 115.700 -0.703 0.000 2.531 223 S HA 0.077 4.547 4.470 0.000 0.000 0.279 223 S C 0.337 174.748 174.600 -0.314 0.000 1.305 223 S CA -0.599 57.254 58.200 -0.578 0.000 1.058 223 S CB 0.667 63.379 63.200 -0.814 0.000 0.899 223 S HN 0.525 nan 8.310 nan 0.000 0.493 224 V N 3.385 123.157 119.914 -0.236 0.000 3.604 224 V HA 0.420 4.541 4.120 0.000 0.000 0.277 224 V C -0.094 175.851 176.094 -0.248 0.000 1.399 224 V CA 0.453 62.626 62.300 -0.212 0.000 1.034 224 V CB 0.346 32.072 31.823 -0.162 0.000 0.824 224 V HN 0.924 nan 8.190 nan 0.000 0.439 225 E N -1.044 118.974 120.200 -0.303 0.000 2.401 225 E HA 0.497 4.847 4.350 0.000 0.000 0.283 225 E C -0.897 175.472 176.600 -0.386 0.000 1.053 225 E CA -0.057 56.126 56.400 -0.363 0.000 0.842 225 E CB 1.851 31.245 29.700 -0.510 0.000 1.222 225 E HN -0.001 nan 8.360 nan 0.000 0.429 226 T N 0.771 115.172 114.554 -0.254 0.000 2.853 226 T HA 0.441 4.791 4.350 0.000 0.000 0.311 226 T C 0.476 175.195 174.700 0.031 0.000 1.307 226 T CA 0.212 62.207 62.100 -0.175 0.000 1.019 226 T CB 0.973 69.491 68.868 -0.583 0.000 1.264 226 T HN 0.559 nan 8.240 nan 0.000 0.497 227 S N 2.390 118.104 115.700 0.024 0.000 2.395 227 S HA 0.202 4.672 4.470 0.000 0.000 0.225 227 S C 1.123 175.750 174.600 0.046 0.000 1.027 227 S CA 0.214 58.390 58.200 -0.040 0.000 0.965 227 S CB -0.464 62.371 63.200 -0.610 0.000 0.812 227 S HN 0.671 nan 8.310 nan 0.000 0.482 228 M N 1.238 120.875 119.600 0.062 0.000 2.202 228 M HA 0.475 4.955 4.480 0.000 0.000 0.316 228 M C 1.208 177.624 176.300 0.194 0.000 1.138 228 M CA 0.229 55.642 55.300 0.188 0.000 1.151 228 M CB 0.804 33.607 32.600 0.338 0.000 1.422 228 M HN 0.416 nan 8.290 nan 0.000 0.471 229 G N -0.078 108.923 108.800 0.334 0.000 3.244 229 G HA2 0.154 4.114 3.960 0.000 0.000 0.197 229 G HA3 0.154 4.114 3.960 0.000 0.000 0.197 229 G C 0.162 175.378 174.900 0.525 0.000 1.531 229 G CA -0.197 45.124 45.100 0.369 0.000 0.747 229 G HN 0.642 nan 8.290 nan 0.000 0.763 230 F N 2.533 122.757 119.950 0.456 0.000 2.126 230 F HA 0.112 4.639 4.527 0.000 0.000 0.299 230 F C 1.533 177.681 175.800 0.579 0.000 1.096 230 F CA 1.890 60.194 58.000 0.506 0.000 1.255 230 F CB -0.238 38.975 39.000 0.355 0.000 0.997 230 F HN 0.412 nan 8.300 nan 0.000 0.479 231 T N -3.921 110.901 114.554 0.446 0.000 2.888 231 T HA 0.423 4.773 4.350 0.000 0.000 0.288 231 T C -2.302 172.501 174.700 0.173 0.000 1.063 231 T CA -1.853 60.359 62.100 0.187 0.000 1.010 231 T CB 1.590 70.457 68.868 -0.002 0.000 1.214 231 T HN -0.287 nan 8.240 nan 0.000 0.533 232 P HA 0.138 nan 4.420 nan 0.000 0.247 232 P C 1.075 178.356 177.300 -0.033 0.000 1.225 232 P CA -0.068 62.857 63.100 -0.292 0.000 0.768 232 P CB -0.044 31.304 31.700 -0.586 0.000 1.020 233 L N -0.417 120.820 121.223 0.023 0.000 2.270 233 L HA 0.135 4.475 4.340 0.000 0.000 0.210 233 L C 0.940 177.883 176.870 0.121 0.000 1.104 233 L CA 0.876 55.755 54.840 0.064 0.000 0.804 233 L CB -0.720 41.371 42.059 0.052 0.000 0.937 233 L HN -0.110 nan 8.230 nan 0.000 0.450 234 E N -0.841 119.459 120.200 0.166 0.000 2.398 234 E HA 0.405 4.755 4.350 0.000 0.000 0.263 234 E C 0.740 177.445 176.600 0.175 0.000 1.046 234 E CA 0.663 57.178 56.400 0.192 0.000 0.908 234 E CB 0.284 30.136 29.700 0.254 0.000 0.963 234 E HN 0.413 nan 8.360 nan 0.000 0.431 235 G N 2.943 111.867 108.800 0.205 0.000 2.964 235 G HA2 -0.242 3.718 3.960 0.000 0.000 0.229 235 G HA3 -0.242 3.718 3.960 0.000 0.000 0.229 235 G C -0.397 174.631 174.900 0.212 0.000 1.395 235 G CA -0.210 45.012 45.100 0.203 0.000 1.060 235 G HN 0.563 nan 8.290 nan 0.000 0.568 236 L N 1.845 123.104 121.223 0.060 0.000 2.472 236 L HA 0.581 4.921 4.340 0.000 0.000 0.260 236 L C 1.377 178.356 176.870 0.182 0.000 1.209 236 L CA -0.171 54.730 54.840 0.102 0.000 0.817 236 L CB 0.850 42.897 42.059 -0.021 0.000 1.106 236 L HN 1.021 nan 8.230 nan 0.000 0.479 237 A N 2.800 125.754 122.820 0.223 0.000 2.401 237 A HA 0.638 4.958 4.320 0.000 0.000 0.259 237 A C -0.144 177.711 177.584 0.452 0.000 1.103 237 A CA -0.232 51.983 52.037 0.297 0.000 0.789 237 A CB 0.480 19.670 19.000 0.317 0.000 1.035 237 A HN 0.736 nan 8.150 nan 0.000 0.491 238 M N 1.461 121.288 119.600 0.380 0.000 2.708 238 M HA 0.441 4.921 4.480 0.000 0.000 0.280 238 M C 1.714 178.226 176.300 0.352 0.000 1.095 238 M CA -0.101 55.455 55.300 0.427 0.000 0.822 238 M CB 0.458 33.242 32.600 0.306 0.000 1.698 238 M HN 0.686 nan 8.290 nan 0.000 0.475 239 G N -0.070 108.926 108.800 0.326 0.000 2.459 239 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 239 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 239 G C 1.202 176.153 174.900 0.085 0.000 1.183 239 G CA 1.934 47.148 45.100 0.190 0.000 0.776 239 G HN 0.757 nan 8.290 nan 0.000 0.552 240 T N -3.064 111.554 114.554 0.107 0.000 3.058 240 T HA 0.418 4.768 4.350 0.000 0.000 0.278 240 T C 0.703 175.454 174.700 0.086 0.000 0.974 240 T CA -0.505 61.639 62.100 0.074 0.000 0.893 240 T CB 0.467 69.371 68.868 0.061 0.000 1.138 240 T HN 0.163 nan 8.240 nan 0.000 0.529 241 R N 0.536 121.106 120.500 0.116 0.000 2.532 241 R HA 0.494 4.834 4.340 0.000 0.000 0.295 241 R C 1.402 177.780 176.300 0.130 0.000 0.968 241 R CA -0.293 55.873 56.100 0.110 0.000 0.916 241 R CB 1.106 31.472 30.300 0.109 0.000 1.124 241 R HN 0.421 nan 8.270 nan 0.000 0.463 242 C N 0.379 119.745 119.300 0.111 0.000 2.468 242 C HA 0.305 4.765 4.460 0.000 0.000 0.277 242 C C 1.241 176.312 174.990 0.134 0.000 1.400 242 C CA 0.194 59.283 59.018 0.117 0.000 1.770 242 C CB -1.162 26.634 27.740 0.094 0.000 1.905 242 C HN 1.073 nan 8.230 nan 0.000 0.519 243 G N 0.446 109.327 108.800 0.134 0.000 2.642 243 G HA2 -0.119 3.841 3.960 0.000 0.000 0.231 243 G HA3 -0.119 3.841 3.960 0.000 0.000 0.231 243 G C -0.302 174.681 174.900 0.140 0.000 1.338 243 G CA -0.109 45.081 45.100 0.150 0.000 0.883 243 G HN 0.934 nan 8.290 nan 0.000 0.570 244 S N 1.050 116.846 115.700 0.160 0.000 2.437 244 S HA 0.454 4.924 4.470 0.000 0.000 0.304 244 S C 0.948 175.613 174.600 0.109 0.000 1.167 244 S CA 0.523 58.807 58.200 0.141 0.000 1.106 244 S CB -0.730 62.572 63.200 0.171 0.000 1.099 244 S HN 0.924 nan 8.310 nan 0.000 0.524 245 I N -0.721 119.901 120.570 0.088 0.000 3.217 245 I HA 0.589 4.759 4.170 0.000 0.000 0.308 245 I C -0.057 176.090 176.117 0.050 0.000 1.091 245 I CA -1.284 60.057 61.300 0.068 0.000 1.013 245 I CB 0.810 38.849 38.000 0.065 0.000 1.250 245 I HN 0.167 nan 8.210 nan 0.000 0.496 246 D N 2.604 123.022 120.400 0.031 0.000 2.382 246 D HA 0.156 4.796 4.640 0.000 0.000 0.259 246 D C -1.779 174.533 176.300 0.020 0.000 1.224 246 D CA -1.899 52.111 54.000 0.016 0.000 0.894 246 D CB 1.359 42.154 40.800 -0.009 0.000 1.127 246 D HN 0.280 nan 8.370 nan 0.000 0.487 247 P HA -0.098 nan 4.420 nan 0.000 0.221 247 P C 0.855 178.172 177.300 0.027 0.000 1.145 247 P CA 1.170 64.283 63.100 0.021 0.000 0.795 247 P CB 0.163 31.868 31.700 0.008 0.000 0.775 248 A N -0.784 122.048 122.820 0.019 0.000 2.121 248 A HA -0.124 4.196 4.320 0.000 0.000 0.218 248 A C 2.051 179.671 177.584 0.060 0.000 1.154 248 A CA 0.917 52.972 52.037 0.030 0.000 0.679 248 A CB -1.470 17.532 19.000 0.004 0.000 0.795 248 A HN 0.162 nan 8.150 nan 0.000 0.458 249 I N -0.485 120.110 120.570 0.042 0.000 2.454 249 I HA -0.202 3.968 4.170 0.000 0.000 0.254 249 I C 2.164 178.379 176.117 0.164 0.000 1.156 249 I CA 0.693 62.046 61.300 0.089 0.000 1.433 249 I CB -0.223 37.808 38.000 0.051 0.000 1.082 249 I HN 0.168 nan 8.210 nan 0.000 0.432 250 V N 2.056 122.034 119.914 0.107 0.000 2.229 250 V HA -0.145 3.975 4.120 0.000 0.000 0.243 250 V C -0.165 175.989 176.094 0.099 0.000 1.042 250 V CA 2.082 64.437 62.300 0.092 0.000 1.000 250 V CB -2.131 29.727 31.823 0.057 0.000 0.637 250 V HN 0.337 nan 8.190 nan 0.000 0.446 251 P HA -0.196 nan 4.420 nan 0.000 0.218 251 P C 1.802 179.165 177.300 0.105 0.000 1.149 251 P CA 1.515 64.662 63.100 0.077 0.000 0.817 251 P CB -0.182 31.556 31.700 0.064 0.000 0.785 252 F N 1.109 121.064 119.950 0.009 0.000 2.065 252 F HA -0.221 4.306 4.527 0.000 0.000 0.298 252 F C 2.009 177.815 175.800 0.010 0.000 1.112 252 F CA 1.472 59.477 58.000 0.009 0.000 1.212 252 F CB -1.048 37.958 39.000 0.011 0.000 0.975 252 F HN -0.263 nan 8.300 nan 0.000 0.476 253 L N 0.171 121.461 121.223 0.112 0.000 2.083 253 L HA -0.188 4.152 4.340 0.000 0.000 0.209 253 L C 2.403 179.230 176.870 -0.073 0.000 1.083 253 L CA 1.744 56.580 54.840 -0.007 0.000 0.752 253 L CB -0.985 41.143 42.059 0.115 0.000 0.899 253 L HN 0.270 nan 8.230 nan 0.000 0.433 254 M N -1.317 118.266 119.600 -0.028 0.000 2.159 254 M HA -0.211 4.269 4.480 0.000 0.000 0.263 254 M C 1.982 178.240 176.300 -0.070 0.000 1.063 254 M CA 1.569 56.849 55.300 -0.033 0.000 1.110 254 M CB -0.260 32.337 32.600 -0.006 0.000 1.374 254 M HN 0.278 nan 8.290 nan 0.000 0.411 255 E N -0.229 119.905 120.200 -0.110 0.000 2.112 255 E HA -0.137 4.213 4.350 0.000 0.000 0.190 255 E C 1.954 178.446 176.600 -0.180 0.000 0.979 255 E CA 0.771 57.094 56.400 -0.127 0.000 0.814 255 E CB 0.037 29.663 29.700 -0.124 0.000 0.762 255 E HN 0.223 nan 8.360 nan 0.000 0.460 256 K N 0.960 121.180 120.400 -0.299 0.000 2.031 256 K HA -0.054 4.266 4.320 0.000 0.000 0.205 256 K C 1.687 178.190 176.600 -0.162 0.000 1.049 256 K CA 1.030 57.137 56.287 -0.300 0.000 0.939 256 K CB 0.176 32.370 32.500 -0.510 0.000 0.717 256 K HN -0.029 nan 8.250 nan 0.000 0.438 257 E N -0.525 119.599 120.200 -0.126 0.000 2.463 257 E HA 0.138 4.488 4.350 0.000 0.000 0.193 257 E C 0.140 176.710 176.600 -0.050 0.000 1.041 257 E CA 0.411 56.770 56.400 -0.068 0.000 0.879 257 E CB 0.280 29.955 29.700 -0.042 0.000 0.997 257 E HN 0.368 nan 8.360 nan 0.000 0.478 258 G N 2.164 110.929 108.800 -0.058 0.000 2.371 258 G HA2 -0.280 3.680 3.960 0.000 0.000 0.299 258 G HA3 -0.280 3.680 3.960 0.000 0.000 0.299 258 G C 0.021 174.905 174.900 -0.026 0.000 1.014 258 G CA 0.311 45.388 45.100 -0.039 0.000 1.097 258 G HN 0.181 nan 8.290 nan 0.000 0.512 259 L N 0.465 121.674 121.223 -0.024 0.000 2.334 259 L HA 0.670 5.010 4.340 0.000 0.000 0.275 259 L C 1.291 178.157 176.870 -0.006 0.000 1.036 259 L CA -0.605 54.228 54.840 -0.011 0.000 0.807 259 L CB 1.693 43.749 42.059 -0.005 0.000 1.231 259 L HN 0.417 nan 8.230 nan 0.000 0.438 260 T N -3.333 111.221 114.554 -0.002 0.000 2.849 260 T HA 0.117 4.467 4.350 0.000 0.000 0.284 260 T C 1.328 176.030 174.700 0.004 0.000 1.004 260 T CA -0.061 62.039 62.100 0.000 0.000 1.021 260 T CB 1.305 70.174 68.868 0.002 0.000 1.013 260 T HN 0.813 nan 8.240 nan 0.000 0.527 261 T N 0.267 114.823 114.554 0.004 0.000 2.737 261 T HA -0.209 4.141 4.350 0.000 0.000 0.269 261 T C 1.888 176.593 174.700 0.008 0.000 1.040 261 T CA 0.985 63.088 62.100 0.006 0.000 1.142 261 T CB -0.396 68.473 68.868 0.002 0.000 0.861 261 T HN 0.582 nan 8.240 nan 0.000 0.456 262 R N 1.454 121.958 120.500 0.008 0.000 2.092 262 R HA 0.120 4.460 4.340 0.000 0.000 0.231 262 R C 2.642 178.951 176.300 0.014 0.000 1.119 262 R CA 1.414 57.521 56.100 0.012 0.000 0.970 262 R CB -0.499 29.808 30.300 0.013 0.000 0.864 262 R HN 0.652 nan 8.270 nan 0.000 0.440 263 E N -0.118 120.090 120.200 0.013 0.000 2.072 263 E HA -0.154 4.196 4.350 0.000 0.000 0.191 263 E C 1.701 178.311 176.600 0.018 0.000 0.985 263 E CA 0.965 57.374 56.400 0.014 0.000 0.801 263 E CB -0.161 29.545 29.700 0.010 0.000 0.750 263 E HN 0.138 nan 8.360 nan 0.000 0.452 264 I N 1.809 122.390 120.570 0.018 0.000 2.394 264 I HA -0.224 3.946 4.170 0.000 0.000 0.251 264 I C 1.913 178.045 176.117 0.026 0.000 1.136 264 I CA 1.382 62.696 61.300 0.024 0.000 1.425 264 I CB -0.121 37.894 38.000 0.025 0.000 1.079 264 I HN 0.059 nan 8.210 nan 0.000 0.425 265 D N -0.790 119.622 120.400 0.020 0.000 2.117 265 D HA -0.176 4.465 4.640 0.000 0.000 0.198 265 D C 1.803 178.114 176.300 0.018 0.000 0.982 265 D CA 1.675 55.685 54.000 0.017 0.000 0.828 265 D CB 0.270 41.076 40.800 0.010 0.000 0.967 265 D HN 0.311 nan 8.370 nan 0.000 0.464 266 T N 1.267 115.833 114.554 0.021 0.000 2.777 266 T HA -0.106 4.245 4.350 0.000 0.000 0.266 266 T C 2.020 176.737 174.700 0.029 0.000 1.040 266 T CA 0.493 62.608 62.100 0.026 0.000 1.141 266 T CB -0.216 68.668 68.868 0.026 0.000 0.868 266 T HN 0.166 nan 8.240 nan 0.000 0.444 267 L N 0.453 121.693 121.223 0.029 0.000 2.012 267 L HA -0.093 4.247 4.340 0.000 0.000 0.210 267 L C 2.417 179.310 176.870 0.040 0.000 1.073 267 L CA 1.622 56.481 54.840 0.033 0.000 0.748 267 L CB -0.296 41.784 42.059 0.034 0.000 0.891 267 L HN 0.284 nan 8.230 nan 0.000 0.431 268 M N -0.781 118.843 119.600 0.040 0.000 2.229 268 M HA -0.159 4.321 4.480 0.000 0.000 0.264 268 M C 1.597 177.924 176.300 0.046 0.000 1.063 268 M CA 1.317 56.645 55.300 0.047 0.000 1.114 268 M CB -0.361 32.267 32.600 0.047 0.000 1.387 268 M HN 0.364 nan 8.290 nan 0.000 0.420 269 N N -0.076 118.644 118.700 0.033 0.000 2.405 269 N HA 0.018 4.758 4.740 0.000 0.000 0.175 269 N C 1.114 176.648 175.510 0.042 0.000 1.051 269 N CA 0.808 53.875 53.050 0.028 0.000 0.899 269 N CB 0.410 38.895 38.487 -0.002 0.000 1.000 269 N HN 0.402 nan 8.380 nan 0.000 0.451 270 K N 0.056 120.480 120.400 0.041 0.000 2.464 270 K HA 0.219 4.539 4.320 0.000 0.000 0.206 270 K C 0.697 177.320 176.600 0.037 0.000 1.186 270 K CA 0.174 56.487 56.287 0.043 0.000 0.990 270 K CB 0.889 33.414 32.500 0.043 0.000 1.003 270 K HN -0.089 nan 8.250 nan 0.000 0.562 271 K N 0.499 120.921 120.400 0.036 0.000 2.414 271 K HA 0.242 4.562 4.320 0.000 0.000 0.204 271 K C 0.195 176.816 176.600 0.035 0.000 1.026 271 K CA -0.102 56.203 56.287 0.031 0.000 1.108 271 K CB 1.225 33.742 32.500 0.028 0.000 0.855 271 K HN -0.095 nan 8.250 nan 0.000 0.517 272 S N -0.528 115.200 115.700 0.046 0.000 2.816 272 S HA 0.676 5.146 4.470 0.000 0.000 0.253 272 S C 0.613 175.250 174.600 0.062 0.000 1.055 272 S CA -0.139 58.094 58.200 0.056 0.000 1.032 272 S CB 0.654 63.894 63.200 0.067 0.000 1.270 272 S HN 0.444 nan 8.310 nan 0.000 0.587 273 G N 0.328 109.182 108.800 0.090 0.000 2.601 273 G HA2 -0.265 3.696 3.960 0.000 0.000 0.261 273 G HA3 -0.265 3.696 3.960 0.000 0.000 0.261 273 G C 0.899 175.841 174.900 0.070 0.000 1.289 273 G CA 0.460 45.629 45.100 0.116 0.000 0.920 273 G HN 1.492 nan 8.290 nan 0.000 0.571 274 V N -1.738 118.192 119.914 0.026 0.000 2.759 274 V HA 0.087 4.207 4.120 0.000 0.000 0.256 274 V C 2.725 178.755 176.094 -0.106 0.000 1.080 274 V CA 2.598 64.847 62.300 -0.085 0.000 1.101 274 V CB -0.699 30.921 31.823 -0.339 0.000 0.698 274 V HN 1.428 nan 8.190 nan 0.000 0.477 275 L N 2.776 123.949 121.223 -0.082 0.000 1.994 275 L HA 0.184 4.524 4.340 0.000 0.000 0.208 275 L C 2.482 179.337 176.870 -0.026 0.000 1.071 275 L CA 2.514 57.317 54.840 -0.062 0.000 0.745 275 L CB -1.425 40.614 42.059 -0.034 0.000 0.892 275 L HN 0.284 nan 8.230 nan 0.000 0.431 276 G N -1.048 107.752 108.800 0.000 0.000 2.422 276 G HA2 -0.173 3.787 3.960 0.000 0.000 0.218 276 G HA3 -0.173 3.787 3.960 0.000 0.000 0.218 276 G C 1.445 176.353 174.900 0.014 0.000 1.146 276 G CA 1.102 46.211 45.100 0.014 0.000 0.769 276 G HN 0.359 nan 8.290 nan 0.000 0.547 277 V N 1.519 121.441 119.914 0.013 0.000 2.346 277 V HA -0.133 3.987 4.120 0.000 0.000 0.244 277 V C 3.207 179.299 176.094 -0.002 0.000 1.037 277 V CA 2.221 64.531 62.300 0.016 0.000 1.029 277 V CB -0.215 31.626 31.823 0.030 0.000 0.663 277 V HN 0.592 nan 8.190 nan 0.000 0.454 278 S N 0.374 116.060 115.700 -0.024 0.000 2.406 278 S HA 0.058 4.528 4.470 0.000 0.000 0.228 278 S C 1.875 176.459 174.600 -0.027 0.000 1.020 278 S CA 1.150 59.330 58.200 -0.035 0.000 0.965 278 S CB -0.118 63.040 63.200 -0.070 0.000 0.798 278 S HN 1.239 nan 8.310 nan 0.000 0.488 279 G N 0.514 109.300 108.800 -0.023 0.000 2.168 279 G HA2 -0.268 3.692 3.960 0.000 0.000 0.263 279 G HA3 -0.268 3.692 3.960 0.000 0.000 0.263 279 G C 0.407 175.292 174.900 -0.024 0.000 0.977 279 G CA 0.728 45.818 45.100 -0.017 0.000 0.659 279 G HN 0.652 nan 8.290 nan 0.000 0.533 280 L N -0.734 120.466 121.223 -0.039 0.000 2.590 280 L HA 0.783 5.123 4.340 0.000 0.000 0.181 280 L C 1.047 177.885 176.870 -0.054 0.000 1.134 280 L CA 1.950 56.764 54.840 -0.044 0.000 0.850 280 L CB 0.692 42.721 42.059 -0.050 0.000 1.172 280 L HN 0.537 nan 8.230 nan 0.000 0.498 281 S N -1.412 114.238 115.700 -0.082 0.000 2.615 281 S HA 0.298 4.768 4.470 0.000 0.000 0.269 281 S C -0.644 173.871 174.600 -0.143 0.000 1.161 281 S CA -0.189 57.956 58.200 -0.091 0.000 0.817 281 S CB 0.938 64.085 63.200 -0.088 0.000 1.131 281 S HN 0.437 nan 8.310 nan 0.000 0.467 282 N N 1.253 119.881 118.700 -0.121 0.000 2.203 282 N HA 0.076 4.816 4.740 0.000 0.000 0.207 282 N C -0.617 174.791 175.510 -0.170 0.000 1.130 282 N CA -0.205 52.754 53.050 -0.151 0.000 0.861 282 N CB 0.187 38.649 38.487 -0.041 0.000 1.005 282 N HN 0.610 nan 8.380 nan 0.000 0.507 283 D N 0.339 120.647 120.400 -0.153 0.000 2.329 283 D HA 0.108 4.748 4.640 0.000 0.000 0.232 283 D C 0.144 176.361 176.300 -0.138 0.000 1.088 283 D CA -0.610 53.353 54.000 -0.062 0.000 0.835 283 D CB 0.630 41.419 40.800 -0.019 0.000 1.078 283 D HN -0.124 nan 8.370 nan 0.000 0.495 284 F N 2.795 122.683 119.950 -0.102 0.000 2.269 284 F HA -0.068 4.459 4.527 0.000 0.000 0.301 284 F C 2.565 178.318 175.800 -0.079 0.000 1.082 284 F CA 0.671 58.596 58.000 -0.125 0.000 1.360 284 F CB -0.107 38.777 39.000 -0.193 0.000 1.041 284 F HN 0.341 nan 8.300 nan 0.000 0.512 285 R N 0.302 120.856 120.500 0.090 0.000 2.062 285 R HA -0.139 4.202 4.340 0.000 0.000 0.231 285 R C 1.928 178.231 176.300 0.005 0.000 1.136 285 R CA 1.676 57.800 56.100 0.041 0.000 0.948 285 R CB -0.444 29.873 30.300 0.029 0.000 0.845 285 R HN 0.154 nan 8.270 nan 0.000 0.430 286 D N 0.624 121.013 120.400 -0.018 0.000 2.123 286 D HA -0.172 4.468 4.640 0.000 0.000 0.196 286 D C 1.950 178.220 176.300 -0.050 0.000 0.992 286 D CA 1.155 55.134 54.000 -0.035 0.000 0.833 286 D CB -0.174 40.598 40.800 -0.047 0.000 0.954 286 D HN 0.217 nan 8.370 nan 0.000 0.455 287 L N 0.501 121.672 121.223 -0.088 0.000 2.056 287 L HA -0.166 4.175 4.340 0.000 0.000 0.207 287 L C 2.234 179.079 176.870 -0.041 0.000 1.078 287 L CA 0.994 55.776 54.840 -0.096 0.000 0.749 287 L CB -0.381 41.561 42.059 -0.195 0.000 0.901 287 L HN -0.056 nan 8.230 nan 0.000 0.433 288 D N 0.332 120.725 120.400 -0.013 0.000 2.104 288 D HA -0.206 4.434 4.640 0.000 0.000 0.194 288 D C 2.081 178.385 176.300 0.005 0.000 0.994 288 D CA 1.426 55.435 54.000 0.015 0.000 0.830 288 D CB 0.145 40.966 40.800 0.035 0.000 0.959 288 D HN 0.293 nan 8.370 nan 0.000 0.452 289 E N -0.181 120.018 120.200 -0.001 0.000 2.031 289 E HA -0.134 4.216 4.350 0.000 0.000 0.193 289 E C 2.161 178.757 176.600 -0.007 0.000 0.994 289 E CA 0.971 57.369 56.400 -0.003 0.000 0.800 289 E CB -0.190 29.506 29.700 -0.006 0.000 0.752 289 E HN 0.309 nan 8.360 nan 0.000 0.447 290 A N 1.522 124.334 122.820 -0.014 0.000 1.908 290 A HA -0.198 4.122 4.320 0.000 0.000 0.218 290 A C 2.382 179.960 177.584 -0.011 0.000 1.181 290 A CA 1.897 53.925 52.037 -0.016 0.000 0.627 290 A CB -0.701 18.283 19.000 -0.026 0.000 0.818 290 A HN 0.310 nan 8.150 nan 0.000 0.445 291 A N -0.723 122.092 122.820 -0.008 0.000 1.902 291 A HA -0.062 4.258 4.320 0.000 0.000 0.217 291 A C 2.451 180.037 177.584 0.003 0.000 1.181 291 A CA 2.057 54.094 52.037 -0.000 0.000 0.623 291 A CB -0.872 18.133 19.000 0.008 0.000 0.818 291 A HN 0.459 nan 8.150 nan 0.000 0.443 292 S N 0.159 115.861 115.700 0.004 0.000 2.368 292 S HA -0.096 4.374 4.470 0.000 0.000 0.225 292 S C 1.569 176.171 174.600 0.002 0.000 1.030 292 S CA 1.229 59.432 58.200 0.005 0.000 0.999 292 S CB -0.172 63.031 63.200 0.005 0.000 0.844 292 S HN 0.508 nan 8.310 nan 0.000 0.459 293 K N 0.945 121.344 120.400 -0.001 0.000 2.611 293 K HA 0.115 4.435 4.320 0.000 0.000 0.193 293 K C 1.216 177.815 176.600 -0.002 0.000 1.026 293 K CA 0.659 56.945 56.287 -0.002 0.000 1.063 293 K CB -0.681 31.817 32.500 -0.004 0.000 0.839 293 K HN 0.502 nan 8.250 nan 0.000 0.505 294 G N 2.069 110.869 108.800 -0.001 0.000 2.141 294 G HA2 -0.253 3.707 3.960 0.000 0.000 0.242 294 G HA3 -0.253 3.707 3.960 0.000 0.000 0.242 294 G C -0.069 174.829 174.900 -0.002 0.000 0.982 294 G CA -0.084 45.016 45.100 -0.001 0.000 0.662 294 G HN 0.398 nan 8.290 nan 0.000 0.527 295 N N 0.607 119.305 118.700 -0.004 0.000 2.399 295 N HA 0.254 4.994 4.740 0.000 0.000 0.259 295 N C 1.700 177.207 175.510 -0.005 0.000 1.160 295 N CA -0.186 52.860 53.050 -0.007 0.000 0.946 295 N CB 0.253 38.732 38.487 -0.012 0.000 1.156 295 N HN 0.484 nan 8.380 nan 0.000 0.489 296 R N 2.417 122.916 120.500 -0.003 0.000 2.083 296 R HA -0.104 4.237 4.340 0.000 0.000 0.237 296 R C 1.466 177.765 176.300 -0.001 0.000 1.137 296 R CA 1.288 57.387 56.100 -0.001 0.000 0.951 296 R CB 0.130 30.430 30.300 -0.001 0.000 0.851 296 R HN 0.495 nan 8.270 nan 0.000 0.434 297 K N 0.182 120.580 120.400 -0.004 0.000 2.097 297 K HA -0.084 4.236 4.320 0.000 0.000 0.206 297 K C 2.017 178.611 176.600 -0.010 0.000 1.049 297 K CA 1.449 57.733 56.287 -0.005 0.000 0.933 297 K CB -0.361 32.134 32.500 -0.009 0.000 0.717 297 K HN 0.188 nan 8.250 nan 0.000 0.442 298 A N 1.406 124.215 122.820 -0.018 0.000 1.930 298 A HA -0.185 4.135 4.320 0.000 0.000 0.217 298 A C 2.192 179.770 177.584 -0.010 0.000 1.175 298 A CA 1.814 53.833 52.037 -0.030 0.000 0.627 298 A CB -0.330 18.649 19.000 -0.035 0.000 0.815 298 A HN 0.320 nan 8.150 nan 0.000 0.443 299 E N -0.135 120.067 120.200 0.003 0.000 2.072 299 E HA -0.156 4.195 4.350 0.000 0.000 0.191 299 E C 1.752 178.371 176.600 0.031 0.000 0.985 299 E CA 1.267 57.679 56.400 0.019 0.000 0.801 299 E CB -0.426 29.282 29.700 0.014 0.000 0.750 299 E HN 0.396 nan 8.360 nan 0.000 0.452 300 L N 0.208 121.444 121.223 0.023 0.000 2.056 300 L HA 0.074 4.414 4.340 0.000 0.000 0.207 300 L C 2.184 179.088 176.870 0.056 0.000 1.078 300 L CA 2.146 57.004 54.840 0.030 0.000 0.749 300 L CB -1.042 41.027 42.059 0.017 0.000 0.901 300 L HN 0.177 nan 8.230 nan 0.000 0.433 301 A N -0.595 122.251 122.820 0.043 0.000 1.902 301 A HA -0.144 4.176 4.320 0.000 0.000 0.217 301 A C 2.244 179.908 177.584 0.133 0.000 1.181 301 A CA 1.909 53.981 52.037 0.060 0.000 0.623 301 A CB -0.827 18.162 19.000 -0.019 0.000 0.818 301 A HN 0.497 nan 8.150 nan 0.000 0.443 302 L N -0.984 120.308 121.223 0.115 0.000 2.156 302 L HA -0.135 4.206 4.340 0.000 0.000 0.208 302 L C 2.500 179.525 176.870 0.259 0.000 1.095 302 L CA 1.164 56.131 54.840 0.212 0.000 0.770 302 L CB -0.464 41.682 42.059 0.146 0.000 0.914 302 L HN 0.468 nan 8.230 nan 0.000 0.439 303 E N 0.402 120.704 120.200 0.168 0.000 2.072 303 E HA -0.183 4.167 4.350 0.000 0.000 0.191 303 E C 2.296 179.012 176.600 0.193 0.000 0.985 303 E CA 1.062 57.551 56.400 0.147 0.000 0.801 303 E CB -0.001 29.738 29.700 0.065 0.000 0.750 303 E HN 0.451 nan 8.360 nan 0.000 0.452 304 I N 0.481 121.166 120.570 0.192 0.000 2.179 304 I HA -0.256 3.914 4.170 0.000 0.000 0.242 304 I C 2.281 178.577 176.117 0.299 0.000 1.088 304 I CA 0.924 62.361 61.300 0.228 0.000 1.357 304 I CB -0.216 37.897 38.000 0.189 0.000 1.051 304 I HN 0.094 nan 8.210 nan 0.000 0.409 305 F N 1.818 121.893 119.950 0.209 0.000 2.102 305 F HA -0.252 4.275 4.527 0.000 0.000 0.298 305 F C 2.473 178.405 175.800 0.221 0.000 1.105 305 F CA 1.680 59.826 58.000 0.242 0.000 1.239 305 F CB -0.353 38.850 39.000 0.338 0.000 0.991 305 F HN -0.003 nan 8.300 nan 0.000 0.474 306 A N -0.825 122.141 122.820 0.243 0.000 1.930 306 A HA -0.224 4.096 4.320 0.000 0.000 0.217 306 A C 2.097 179.732 177.584 0.086 0.000 1.175 306 A CA 1.503 53.612 52.037 0.119 0.000 0.627 306 A CB -1.651 17.480 19.000 0.218 0.000 0.815 306 A HN 0.645 nan 8.150 nan 0.000 0.443 307 Y N 0.851 121.163 120.300 0.020 0.000 2.181 307 Y HA -0.182 4.368 4.550 0.000 0.000 0.288 307 Y C 2.151 178.044 175.900 -0.012 0.000 1.146 307 Y CA 2.201 60.308 58.100 0.012 0.000 1.164 307 Y CB -0.225 38.252 38.460 0.029 0.000 0.982 307 Y HN 0.270 nan 8.280 nan 0.000 0.515 308 K N -0.796 119.578 120.400 -0.043 0.000 2.148 308 K HA -0.101 4.219 4.320 0.000 0.000 0.204 308 K C 1.967 178.531 176.600 -0.060 0.000 1.050 308 K CA 1.380 57.606 56.287 -0.101 0.000 0.942 308 K CB -0.232 32.289 32.500 0.036 0.000 0.724 308 K HN 0.201 nan 8.250 nan 0.000 0.446 309 V N 1.952 121.779 119.914 -0.144 0.000 2.358 309 V HA -0.245 3.875 4.120 0.000 0.000 0.246 309 V C 2.346 178.423 176.094 -0.028 0.000 1.047 309 V CA 1.621 63.870 62.300 -0.086 0.000 1.035 309 V CB -0.405 31.335 31.823 -0.138 0.000 0.658 309 V HN 0.338 nan 8.190 nan 0.000 0.452 310 K N 0.545 120.907 120.400 -0.063 0.000 2.063 310 K HA -0.245 4.075 4.320 0.000 0.000 0.208 310 K C 2.199 178.710 176.600 -0.148 0.000 1.048 310 K CA 1.740 57.988 56.287 -0.065 0.000 0.928 310 K CB -0.160 32.307 32.500 -0.054 0.000 0.713 310 K HN 0.393 nan 8.250 nan 0.000 0.442 311 K N -0.364 119.865 120.400 -0.286 0.000 2.097 311 K HA -0.130 4.190 4.320 0.000 0.000 0.206 311 K C 2.079 178.465 176.600 -0.356 0.000 1.049 311 K CA 1.441 57.508 56.287 -0.366 0.000 0.933 311 K CB -0.224 31.960 32.500 -0.527 0.000 0.717 311 K HN 0.131 nan 8.250 nan 0.000 0.442 312 F N 1.375 121.144 119.950 -0.303 0.000 2.216 312 F HA -0.105 4.422 4.527 0.000 0.000 0.300 312 F C 2.088 177.635 175.800 -0.422 0.000 1.085 312 F CA 0.959 58.693 58.000 -0.444 0.000 1.326 312 F CB -0.219 38.488 39.000 -0.489 0.000 1.027 312 F HN -0.056 nan 8.300 nan 0.000 0.497 313 I N -0.790 119.727 120.570 -0.087 0.000 2.315 313 I HA -0.225 3.945 4.170 0.000 0.000 0.248 313 I C 2.709 178.804 176.117 -0.037 0.000 1.117 313 I CA 1.383 62.656 61.300 -0.046 0.000 1.404 313 I CB -1.091 36.904 38.000 -0.010 0.000 1.071 313 I HN 0.173 nan 8.210 nan 0.000 0.419 314 G N 0.175 108.927 108.800 -0.080 0.000 2.404 314 G HA2 -0.269 3.691 3.960 0.000 0.000 0.215 314 G HA3 -0.269 3.691 3.960 0.000 0.000 0.215 314 G C 1.523 176.398 174.900 -0.043 0.000 1.174 314 G CA 0.696 45.759 45.100 -0.062 0.000 0.780 314 G HN 0.419 nan 8.290 nan 0.000 0.537 315 E N -0.594 119.541 120.200 -0.108 0.000 2.058 315 E HA -0.190 4.160 4.350 0.000 0.000 0.194 315 E C 2.071 178.816 176.600 0.242 0.000 0.997 315 E CA 1.057 57.438 56.400 -0.032 0.000 0.801 315 E CB -0.197 29.367 29.700 -0.226 0.000 0.746 315 E HN 0.481 nan 8.360 nan 0.000 0.450 316 Y N 0.366 120.679 120.300 0.022 0.000 2.561 316 Y HA 0.057 4.607 4.550 0.000 0.000 0.291 316 Y C 2.496 178.402 175.900 0.011 0.000 1.141 316 Y CA 0.425 58.545 58.100 0.033 0.000 1.303 316 Y CB -0.406 38.090 38.460 0.060 0.000 1.015 316 Y HN 0.037 nan 8.280 nan 0.000 0.547 317 S N -0.105 115.687 115.700 0.153 0.000 2.387 317 S HA -0.092 4.378 4.470 0.000 0.000 0.226 317 S C 2.320 176.954 174.600 0.057 0.000 1.026 317 S CA 0.900 59.147 58.200 0.078 0.000 0.972 317 S CB -0.208 63.016 63.200 0.040 0.000 0.814 317 S HN 0.480 nan 8.310 nan 0.000 0.477 318 A N 0.915 123.771 122.820 0.059 0.000 1.897 318 A HA 0.033 4.353 4.320 0.000 0.000 0.215 318 A C 2.277 179.881 177.584 0.034 0.000 1.181 318 A CA 1.048 53.105 52.037 0.034 0.000 0.620 318 A CB -0.786 18.228 19.000 0.022 0.000 0.821 318 A HN 0.318 nan 8.150 nan 0.000 0.443 319 V N 0.255 120.204 119.914 0.058 0.000 2.287 319 V HA -0.249 3.871 4.120 0.000 0.000 0.248 319 V C 2.373 178.468 176.094 0.001 0.000 1.053 319 V CA 2.041 64.351 62.300 0.018 0.000 1.027 319 V CB -0.659 31.142 31.823 -0.038 0.000 0.646 319 V HN 0.573 nan 8.190 nan 0.000 0.447 320 L N 0.023 121.254 121.223 0.013 0.000 2.554 320 L HA 0.133 4.473 4.340 0.000 0.000 0.226 320 L C 1.094 177.971 176.870 0.011 0.000 1.137 320 L CA 0.397 55.242 54.840 0.008 0.000 0.863 320 L CB -0.525 41.546 42.059 0.020 0.000 0.985 320 L HN 0.532 nan 8.230 nan 0.000 0.451 321 N N 1.471 120.179 118.700 0.013 0.000 2.738 321 N HA -0.148 4.592 4.740 0.000 0.000 0.249 321 N C 0.046 175.562 175.510 0.010 0.000 1.047 321 N CA 0.985 54.040 53.050 0.007 0.000 0.707 321 N CB -1.043 37.445 38.487 0.001 0.000 0.937 321 N HN 0.576 nan 8.380 nan 0.000 0.545 322 G N -1.316 107.493 108.800 0.016 0.000 3.322 322 G HA2 0.451 4.411 3.960 0.000 0.000 0.686 322 G HA3 0.451 4.411 3.960 0.000 0.000 0.686 322 G C -0.188 174.722 174.900 0.017 0.000 1.015 322 G CA 0.158 45.267 45.100 0.014 0.000 0.826 322 G HN 1.161 nan 8.290 nan 0.000 0.538 323 A N 1.841 124.672 122.820 0.018 0.000 2.306 323 A HA 0.823 5.144 4.320 0.000 0.000 0.330 323 A C 0.963 178.549 177.584 0.004 0.000 1.146 323 A CA 0.140 52.188 52.037 0.018 0.000 0.827 323 A CB 0.862 19.878 19.000 0.026 0.000 1.178 323 A HN 0.593 nan 8.150 nan 0.000 0.490 324 D N 0.130 120.533 120.400 0.006 0.000 2.240 324 D HA 0.326 4.966 4.640 0.000 0.000 0.206 324 D C 0.618 176.885 176.300 -0.056 0.000 0.963 324 D CA 1.748 55.745 54.000 -0.004 0.000 0.863 324 D CB 0.363 41.179 40.800 0.027 0.000 0.973 324 D HN 0.726 nan 8.370 nan 0.000 0.501 325 A N -0.093 122.688 122.820 -0.064 0.000 2.612 325 A HA 0.556 4.876 4.320 0.000 0.000 0.293 325 A C -1.416 176.102 177.584 -0.109 0.000 1.075 325 A CA -0.576 51.353 52.037 -0.180 0.000 0.680 325 A CB 1.611 20.433 19.000 -0.296 0.000 1.279 325 A HN -0.114 nan 8.150 nan 0.000 0.411 326 V N 0.830 120.650 119.914 -0.157 0.000 2.495 326 V HA 0.629 4.750 4.120 0.000 0.000 0.298 326 V C -0.518 175.502 176.094 -0.125 0.000 1.031 326 V CA -0.549 61.676 62.300 -0.125 0.000 0.871 326 V CB 1.607 33.369 31.823 -0.102 0.000 0.988 326 V HN 0.745 nan 8.190 nan 0.000 0.432 327 V N 4.696 124.520 119.914 -0.149 0.000 2.555 327 V HA 0.570 4.690 4.120 0.000 0.000 0.302 327 V C -0.913 175.017 176.094 -0.275 0.000 1.038 327 V CA -0.549 61.729 62.300 -0.037 0.000 0.887 327 V CB 1.818 33.702 31.823 0.102 0.000 0.991 327 V HN 0.672 nan 8.190 nan 0.000 0.434 328 F N 2.297 122.306 119.950 0.098 0.000 2.458 328 F HA 0.756 5.284 4.527 0.000 0.000 0.336 328 F C 0.455 176.275 175.800 0.034 0.000 1.114 328 F CA -0.128 57.906 58.000 0.057 0.000 0.987 328 F CB 2.256 41.282 39.000 0.042 0.000 1.130 328 F HN 0.520 nan 8.300 nan 0.000 0.458 329 T N 1.555 116.184 114.554 0.124 0.000 2.731 329 T HA 0.765 5.115 4.350 0.000 0.000 0.300 329 T C -0.908 173.705 174.700 -0.144 0.000 1.283 329 T CA 0.223 62.333 62.100 0.016 0.000 1.005 329 T CB 1.136 70.012 68.868 0.012 0.000 1.420 329 T HN 1.550 nan 8.240 nan 0.000 0.503 330 A N -0.580 122.101 122.820 -0.232 0.000 4.772 330 A HA 0.164 4.484 4.320 0.000 0.000 0.553 330 A C 1.399 178.854 177.584 -0.216 0.000 1.107 330 A CA 0.924 52.730 52.037 -0.385 0.000 0.419 330 A CB -1.925 16.516 19.000 -0.932 0.000 3.151 330 A HN 2.151 nan 8.150 nan 0.000 0.491 331 G N -0.678 108.003 108.800 -0.199 0.000 2.681 331 G HA2 -0.245 3.715 3.960 0.000 0.000 0.220 331 G HA3 -0.245 3.715 3.960 0.000 0.000 0.220 331 G C 1.412 176.243 174.900 -0.116 0.000 1.210 331 G CA 2.094 47.119 45.100 -0.125 0.000 0.783 331 G HN 1.195 nan 8.290 nan 0.000 0.609 332 I N 0.962 121.432 120.570 -0.167 0.000 2.233 332 I HA 0.020 4.190 4.170 0.000 0.000 0.243 332 I C 3.145 179.219 176.117 -0.071 0.000 1.093 332 I CA 0.890 62.089 61.300 -0.168 0.000 1.380 332 I CB -0.663 37.127 38.000 -0.351 0.000 1.067 332 I HN 0.261 nan 8.210 nan 0.000 0.413 333 G N 0.591 109.378 108.800 -0.022 0.000 2.442 333 G HA2 -0.223 3.737 3.960 0.000 0.000 0.219 333 G HA3 -0.223 3.737 3.960 0.000 0.000 0.219 333 G C 1.539 176.477 174.900 0.063 0.000 1.141 333 G CA 0.732 45.894 45.100 0.103 0.000 0.763 333 G HN 0.428 nan 8.290 nan 0.000 0.554 334 E N 0.125 120.331 120.200 0.011 0.000 2.170 334 E HA 0.008 4.358 4.350 0.000 0.000 0.191 334 E C 1.922 178.518 176.600 -0.007 0.000 0.981 334 E CA 0.547 56.955 56.400 0.012 0.000 0.830 334 E CB 0.124 29.820 29.700 -0.007 0.000 0.775 334 E HN 0.330 nan 8.360 nan 0.000 0.470 335 N N -0.108 118.577 118.700 -0.024 0.000 2.348 335 N HA -0.011 4.729 4.740 0.000 0.000 0.183 335 N C 0.224 175.718 175.510 -0.026 0.000 1.094 335 N CA 0.206 53.242 53.050 -0.024 0.000 0.885 335 N CB 0.908 39.380 38.487 -0.024 0.000 1.065 335 N HN -0.134 nan 8.380 nan 0.000 0.472 336 S N 0.787 116.465 115.700 -0.037 0.000 2.464 336 S HA 0.507 4.977 4.470 0.000 0.000 0.313 336 S C 1.059 175.628 174.600 -0.051 0.000 1.078 336 S CA -0.541 57.640 58.200 -0.032 0.000 1.096 336 S CB 0.575 63.761 63.200 -0.023 0.000 1.032 336 S HN 0.285 nan 8.310 nan 0.000 0.498 337 A N 4.111 126.906 122.820 -0.041 0.000 1.933 337 A HA -0.056 4.264 4.320 0.000 0.000 0.218 337 A C 2.389 179.945 177.584 -0.046 0.000 1.175 337 A CA 1.953 53.959 52.037 -0.052 0.000 0.628 337 A CB -1.044 17.938 19.000 -0.030 0.000 0.814 337 A HN 1.058 nan 8.150 nan 0.000 0.444 338 S N -0.092 115.596 115.700 -0.019 0.000 2.387 338 S HA -0.065 4.405 4.470 0.000 0.000 0.226 338 S C 1.869 176.475 174.600 0.010 0.000 1.026 338 S CA 1.316 59.515 58.200 -0.001 0.000 0.972 338 S CB -0.674 62.536 63.200 0.016 0.000 0.814 338 S HN 0.460 nan 8.310 nan 0.000 0.477 339 I N 1.532 122.114 120.570 0.019 0.000 2.315 339 I HA -0.084 4.086 4.170 0.000 0.000 0.248 339 I C 3.035 179.145 176.117 -0.011 0.000 1.117 339 I CA 0.946 62.283 61.300 0.063 0.000 1.404 339 I CB -0.261 37.801 38.000 0.104 0.000 1.071 339 I HN 0.241 nan 8.210 nan 0.000 0.419 340 R N 0.510 120.932 120.500 -0.130 0.000 2.096 340 R HA -0.153 4.187 4.340 0.000 0.000 0.235 340 R C 2.333 178.521 176.300 -0.187 0.000 1.127 340 R CA 0.940 56.849 56.100 -0.317 0.000 0.968 340 R CB -0.231 29.798 30.300 -0.451 0.000 0.861 340 R HN 0.217 nan 8.270 nan 0.000 0.440 341 K N 1.067 121.410 120.400 -0.094 0.000 2.026 341 K HA -0.117 4.203 4.320 0.000 0.000 0.208 341 K C 2.058 178.654 176.600 -0.006 0.000 1.048 341 K CA 1.371 57.632 56.287 -0.044 0.000 0.929 341 K CB -0.053 32.434 32.500 -0.022 0.000 0.713 341 K HN 0.142 nan 8.250 nan 0.000 0.439 342 R N 0.194 120.708 120.500 0.022 0.000 2.091 342 R HA -0.071 4.269 4.340 0.000 0.000 0.238 342 R C 2.452 178.793 176.300 0.069 0.000 1.136 342 R CA 1.442 57.579 56.100 0.061 0.000 0.959 342 R CB -0.316 30.046 30.300 0.103 0.000 0.856 342 R HN 0.203 nan 8.270 nan 0.000 0.437 343 I N 0.483 121.084 120.570 0.053 0.000 2.286 343 I HA -0.228 3.942 4.170 0.000 0.000 0.245 343 I C 1.710 177.866 176.117 0.066 0.000 1.104 343 I CA 1.195 62.536 61.300 0.070 0.000 1.397 343 I CB -0.023 38.029 38.000 0.087 0.000 1.072 343 I HN 0.114 nan 8.210 nan 0.000 0.417 344 L N -0.086 121.154 121.223 0.027 0.000 2.591 344 L HA 0.086 4.426 4.340 0.000 0.000 0.228 344 L C 0.548 177.438 176.870 0.032 0.000 1.133 344 L CA 0.014 54.878 54.840 0.039 0.000 0.880 344 L CB -0.497 41.568 42.059 0.011 0.000 1.033 344 L HN 0.077 nan 8.230 nan 0.000 0.450 345 T N 0.427 115.001 114.554 0.033 0.000 2.884 345 T HA 0.389 4.739 4.350 0.000 0.000 0.298 345 T C 1.009 175.733 174.700 0.040 0.000 0.998 345 T CA 0.532 62.651 62.100 0.032 0.000 1.124 345 T CB 1.202 70.089 68.868 0.033 0.000 0.931 345 T HN 0.464 nan 8.240 nan 0.000 0.531 346 G N 2.412 111.231 108.800 0.033 0.000 2.182 346 G HA2 -0.183 3.777 3.960 0.000 0.000 0.248 346 G HA3 -0.183 3.777 3.960 0.000 0.000 0.248 346 G C 0.351 175.270 174.900 0.031 0.000 1.042 346 G CA -0.143 44.977 45.100 0.033 0.000 0.775 346 G HN 0.704 nan 8.290 nan 0.000 0.501 347 L N 0.280 121.520 121.223 0.027 0.000 3.135 347 L HA 0.196 4.536 4.340 0.000 0.000 0.279 347 L C 2.074 178.954 176.870 0.018 0.000 1.200 347 L CA 0.427 55.281 54.840 0.023 0.000 1.016 347 L CB 0.119 42.195 42.059 0.030 0.000 1.391 347 L HN 0.392 nan 8.230 nan 0.000 0.588 348 D N 0.439 120.848 120.400 0.016 0.000 2.182 348 D HA -0.173 4.467 4.640 0.000 0.000 0.201 348 D C 1.820 178.125 176.300 0.010 0.000 0.986 348 D CA 1.374 55.381 54.000 0.012 0.000 0.847 348 D CB -0.064 40.743 40.800 0.012 0.000 0.942 348 D HN 0.282 nan 8.370 nan 0.000 0.467 349 G N 1.672 110.479 108.800 0.010 0.000 2.479 349 G HA2 -0.151 3.809 3.960 0.000 0.000 0.220 349 G HA3 -0.151 3.809 3.960 0.000 0.000 0.220 349 G C 1.732 176.635 174.900 0.006 0.000 1.115 349 G CA 0.946 46.050 45.100 0.008 0.000 0.757 349 G HN 0.590 nan 8.290 nan 0.000 0.560 350 I N -4.100 116.473 120.570 0.006 0.000 3.762 350 I HA 0.595 4.765 4.170 0.000 0.000 0.333 350 I C 1.135 177.255 176.117 0.004 0.000 1.566 350 I CA 0.015 61.318 61.300 0.005 0.000 1.129 350 I CB 0.309 38.311 38.000 0.004 0.000 1.218 350 I HN 0.090 nan 8.210 nan 0.000 0.456 351 G N 2.056 110.858 108.800 0.004 0.000 2.141 351 G HA2 -0.223 3.737 3.960 0.000 0.000 0.242 351 G HA3 -0.223 3.737 3.960 0.000 0.000 0.242 351 G C -0.084 174.816 174.900 0.000 0.000 0.982 351 G CA 0.071 45.172 45.100 0.002 0.000 0.662 351 G HN 0.486 nan 8.290 nan 0.000 0.527 352 I N 0.547 121.121 120.570 0.006 0.000 2.362 352 I HA 0.546 4.716 4.170 0.000 0.000 0.289 352 I C 0.107 176.232 176.117 0.014 0.000 0.994 352 I CA -0.584 60.722 61.300 0.010 0.000 1.158 352 I CB 1.854 39.868 38.000 0.024 0.000 1.315 352 I HN -0.001 nan 8.210 nan 0.000 0.451 353 K N 7.881 128.287 120.400 0.010 0.000 2.553 353 K HA 0.574 4.894 4.320 0.000 0.000 0.250 353 K C -1.280 175.326 176.600 0.010 0.000 0.953 353 K CA -0.562 55.731 56.287 0.011 0.000 0.800 353 K CB 2.434 34.939 32.500 0.009 0.000 1.243 353 K HN 0.649 nan 8.250 nan 0.000 0.435 354 I N -0.930 119.646 120.570 0.010 0.000 2.863 354 I HA 0.518 4.688 4.170 0.000 0.000 0.311 354 I C -0.553 175.568 176.117 0.008 0.000 1.026 354 I CA -0.709 60.596 61.300 0.009 0.000 1.077 354 I CB 1.804 39.805 38.000 0.001 0.000 1.262 354 I HN 0.432 nan 8.210 nan 0.000 0.461 355 D N 2.983 123.389 120.400 0.011 0.000 2.359 355 D HA 0.114 4.754 4.640 0.000 0.000 0.230 355 D C 0.335 176.638 176.300 0.006 0.000 1.118 355 D CA -0.135 53.871 54.000 0.011 0.000 0.844 355 D CB 1.249 42.059 40.800 0.017 0.000 1.059 355 D HN 0.571 nan 8.370 nan 0.000 0.493 356 D N 2.820 123.222 120.400 0.003 0.000 2.190 356 D HA -0.172 4.468 4.640 0.000 0.000 0.200 356 D C 1.259 177.559 176.300 0.000 0.000 0.992 356 D CA 1.036 55.035 54.000 -0.001 0.000 0.854 356 D CB 0.563 41.363 40.800 0.000 0.000 0.936 356 D HN 0.549 nan 8.370 nan 0.000 0.462 357 E N 0.950 121.153 120.200 0.005 0.000 2.072 357 E HA -0.056 4.294 4.350 0.000 0.000 0.190 357 E C 2.036 178.641 176.600 0.008 0.000 0.982 357 E CA 0.514 56.917 56.400 0.006 0.000 0.803 357 E CB -0.172 29.533 29.700 0.008 0.000 0.755 357 E HN 0.339 nan 8.360 nan 0.000 0.453 358 K N 0.889 121.296 120.400 0.013 0.000 2.148 358 K HA -0.107 4.213 4.320 0.000 0.000 0.204 358 K C 1.801 178.410 176.600 0.015 0.000 1.050 358 K CA 0.975 57.274 56.287 0.019 0.000 0.942 358 K CB -0.164 32.355 32.500 0.030 0.000 0.724 358 K HN -0.021 nan 8.250 nan 0.000 0.446 359 N N 1.574 120.276 118.700 0.004 0.000 2.573 359 N HA -0.111 4.629 4.740 0.000 0.000 0.187 359 N C 0.998 176.500 175.510 -0.014 0.000 1.107 359 N CA 1.009 54.052 53.050 -0.011 0.000 0.918 359 N CB 0.189 38.659 38.487 -0.029 0.000 0.966 359 N HN 0.120 nan 8.380 nan 0.000 0.448 360 K N -0.572 119.825 120.400 -0.005 0.000 2.361 360 K HA 0.160 4.480 4.320 0.000 0.000 0.196 360 K C 0.250 176.850 176.600 -0.001 0.000 1.039 360 K CA 0.013 56.297 56.287 -0.005 0.000 1.001 360 K CB 0.433 32.931 32.500 -0.002 0.000 0.795 360 K HN 0.200 nan 8.250 nan 0.000 0.495 361 I N 1.843 122.416 120.570 0.005 0.000 2.892 361 I HA -0.071 4.099 4.170 0.000 0.000 0.287 361 I C 0.345 176.466 176.117 0.007 0.000 1.205 361 I CA 0.450 61.755 61.300 0.008 0.000 1.409 361 I CB 0.459 38.469 38.000 0.015 0.000 1.367 361 I HN 0.060 nan 8.210 nan 0.000 0.597 362 R N 2.333 122.836 120.500 0.006 0.000 2.771 362 R HA 0.461 4.801 4.340 0.000 0.000 0.274 362 R C -0.114 176.190 176.300 0.006 0.000 0.987 362 R CA -0.491 55.612 56.100 0.004 0.000 0.908 362 R CB 1.920 32.219 30.300 -0.002 0.000 1.213 362 R HN 0.865 nan 8.270 nan 0.000 0.468 363 G N 1.941 110.745 108.800 0.007 0.000 2.350 363 G HA2 -0.301 3.659 3.960 0.000 0.000 0.298 363 G HA3 -0.301 3.659 3.960 0.000 0.000 0.298 363 G C -0.366 174.542 174.900 0.013 0.000 1.037 363 G CA 0.427 45.532 45.100 0.007 0.000 1.074 363 G HN 0.469 nan 8.290 nan 0.000 0.511 364 Q N -1.212 118.601 119.800 0.021 0.000 2.527 364 Q HA 0.239 4.579 4.340 0.000 0.000 0.280 364 Q C -0.783 175.234 176.000 0.028 0.000 0.977 364 Q CA -0.888 54.927 55.803 0.021 0.000 0.837 364 Q CB 1.592 30.340 28.738 0.017 0.000 1.454 364 Q HN 0.474 nan 8.270 nan 0.000 0.387 365 E N 1.997 122.206 120.200 0.014 0.000 2.257 365 E HA 0.425 4.775 4.350 0.000 0.000 0.278 365 E C -0.755 175.847 176.600 0.003 0.000 1.049 365 E CA 0.119 56.518 56.400 -0.002 0.000 0.876 365 E CB 1.047 30.717 29.700 -0.051 0.000 1.035 365 E HN 0.346 nan 8.360 nan 0.000 0.419 366 I N 1.842 122.442 120.570 0.050 0.000 2.841 366 I HA 0.169 4.339 4.170 0.000 0.000 0.298 366 I C -1.672 174.566 176.117 0.201 0.000 1.304 366 I CA -0.835 60.514 61.300 0.082 0.000 1.019 366 I CB 2.323 40.364 38.000 0.068 0.000 1.282 366 I HN 0.327 nan 8.210 nan 0.000 0.432 367 D N 6.901 127.445 120.400 0.241 0.000 2.295 367 D HA 0.311 4.952 4.640 0.000 0.000 0.248 367 D C 0.574 176.983 176.300 0.182 0.000 1.154 367 D CA -0.213 54.009 54.000 0.370 0.000 0.857 367 D CB 1.112 42.142 40.800 0.383 0.000 1.117 367 D HN 0.530 nan 8.370 nan 0.000 0.468 368 I N 0.701 121.356 120.570 0.142 0.000 3.941 368 I HA 0.217 4.388 4.170 0.000 0.000 0.335 368 I C 0.163 176.310 176.117 0.049 0.000 1.402 368 I CA -0.593 60.754 61.300 0.078 0.000 1.112 368 I CB 0.101 38.135 38.000 0.056 0.000 1.043 368 I HN 0.079 nan 8.210 nan 0.000 0.395 369 S N 1.008 116.736 115.700 0.046 0.000 2.652 369 S HA 0.463 4.933 4.470 0.000 0.000 0.270 369 S C 0.629 175.244 174.600 0.026 0.000 1.243 369 S CA -0.191 58.021 58.200 0.020 0.000 0.999 369 S CB 0.985 64.178 63.200 -0.011 0.000 0.973 369 S HN 0.425 nan 8.310 nan 0.000 0.544 370 T N -1.044 113.520 114.554 0.018 0.000 2.856 370 T HA 0.280 4.630 4.350 0.000 0.000 0.306 370 T C -1.569 173.143 174.700 0.021 0.000 1.062 370 T CA -1.350 60.761 62.100 0.019 0.000 1.083 370 T CB 0.133 69.009 68.868 0.014 0.000 0.984 370 T HN 0.525 nan 8.240 nan 0.000 0.542 371 P HA -0.058 nan 4.420 nan 0.000 0.226 371 P C 0.801 178.113 177.300 0.020 0.000 1.153 371 P CA 0.948 64.064 63.100 0.026 0.000 0.777 371 P CB 0.086 31.802 31.700 0.026 0.000 0.794 372 D N -0.484 119.925 120.400 0.015 0.000 2.350 372 D HA 0.069 4.709 4.640 0.000 0.000 0.213 372 D C 0.685 176.990 176.300 0.008 0.000 1.031 372 D CA -0.163 53.844 54.000 0.012 0.000 0.861 372 D CB -0.447 40.359 40.800 0.011 0.000 0.926 372 D HN -0.010 nan 8.370 nan 0.000 0.520 373 A N 1.281 124.105 122.820 0.006 0.000 2.511 373 A HA 0.075 4.395 4.320 0.000 0.000 0.242 373 A C 1.358 178.938 177.584 -0.005 0.000 1.069 373 A CA -0.181 51.856 52.037 -0.001 0.000 0.763 373 A CB 0.540 19.536 19.000 -0.005 0.000 1.001 373 A HN 0.147 nan 8.150 nan 0.000 0.498 374 K N 1.670 122.066 120.400 -0.006 0.000 2.103 374 K HA 0.023 4.343 4.320 0.000 0.000 0.204 374 K C 0.023 176.611 176.600 -0.020 0.000 1.052 374 K CA 1.079 57.362 56.287 -0.007 0.000 0.945 374 K CB -0.011 32.487 32.500 -0.003 0.000 0.722 374 K HN 0.519 nan 8.250 nan 0.000 0.443 375 V N 3.644 123.539 119.914 -0.031 0.000 2.394 375 V HA 0.263 4.383 4.120 0.000 0.000 0.282 375 V C -0.100 175.929 176.094 -0.108 0.000 1.031 375 V CA -0.918 61.346 62.300 -0.059 0.000 0.881 375 V CB 1.331 33.129 31.823 -0.041 0.000 0.982 375 V HN 0.210 nan 8.190 nan 0.000 0.451 376 R N 3.028 123.405 120.500 -0.204 0.000 2.490 376 R HA 0.524 4.864 4.340 0.000 0.000 0.278 376 R C -0.807 175.211 176.300 -0.470 0.000 1.069 376 R CA -0.413 55.467 56.100 -0.367 0.000 1.080 376 R CB 1.490 31.409 30.300 -0.635 0.000 1.030 376 R HN 0.468 nan 8.270 nan 0.000 0.491 377 V N 4.828 124.530 119.914 -0.354 0.000 2.376 377 V HA 0.349 4.469 4.120 0.000 0.000 0.287 377 V C -0.800 175.258 176.094 -0.060 0.000 1.015 377 V CA -0.583 61.622 62.300 -0.158 0.000 0.834 377 V CB 0.842 32.703 31.823 0.064 0.000 1.001 377 V HN 0.437 nan 8.190 nan 0.000 0.428 378 F N 3.488 123.523 119.950 0.142 0.000 2.458 378 F HA 0.650 5.177 4.527 0.000 0.000 0.330 378 F C 0.175 176.075 175.800 0.166 0.000 1.082 378 F CA -1.308 56.762 58.000 0.116 0.000 0.995 378 F CB 1.789 40.830 39.000 0.068 0.000 1.170 378 F HN 0.126 nan 8.300 nan 0.000 0.478 379 V N 4.652 124.764 119.914 0.331 0.000 2.370 379 V HA 0.450 4.570 4.120 0.000 0.000 0.283 379 V C -0.169 176.026 176.094 0.169 0.000 1.023 379 V CA -0.535 61.910 62.300 0.240 0.000 0.857 379 V CB 1.239 33.154 31.823 0.153 0.000 0.985 379 V HN 0.540 nan 8.190 nan 0.000 0.443 380 I N 7.169 127.829 120.570 0.151 0.000 2.468 380 I HA 0.363 4.533 4.170 0.000 0.000 0.284 380 I C -2.644 173.533 176.117 0.102 0.000 1.038 380 I CA -2.020 59.339 61.300 0.098 0.000 1.083 380 I CB 2.657 40.701 38.000 0.072 0.000 1.223 380 I HN 0.408 nan 8.210 nan 0.000 0.443 381 P HA 0.011 nan 4.420 nan 0.000 0.268 381 P C -0.169 177.215 177.300 0.140 0.000 1.204 381 P CA 0.166 63.312 63.100 0.076 0.000 0.768 381 P CB 0.623 32.356 31.700 0.055 0.000 0.842 382 T N 2.848 117.449 114.554 0.078 0.000 2.882 382 T HA 0.254 4.604 4.350 0.000 0.000 0.287 382 T C -0.168 174.456 174.700 -0.127 0.000 0.992 382 T CA -0.443 61.702 62.100 0.076 0.000 1.076 382 T CB -0.243 68.650 68.868 0.042 0.000 0.961 382 T HN 0.228 nan 8.240 nan 0.000 0.490 383 N N 3.826 122.243 118.700 -0.472 0.000 2.623 383 N HA 0.158 4.899 4.740 0.000 0.000 0.256 383 N C 0.757 175.991 175.510 -0.461 0.000 1.045 383 N CA -0.366 52.434 53.050 -0.418 0.000 0.863 383 N CB 1.377 39.617 38.487 -0.411 0.000 1.182 383 N HN 0.864 nan 8.380 nan 0.000 0.523 384 E N 2.142 122.192 120.200 -0.250 0.000 2.033 384 E HA -0.254 4.096 4.350 0.000 0.000 0.199 384 E C 0.342 176.837 176.600 -0.174 0.000 1.011 384 E CA 1.776 58.068 56.400 -0.181 0.000 0.815 384 E CB 0.383 30.029 29.700 -0.090 0.000 0.755 384 E HN 0.546 nan 8.360 nan 0.000 0.451 385 E N 0.515 120.629 120.200 -0.145 0.000 2.058 385 E HA -0.211 4.140 4.350 0.000 0.000 0.194 385 E C 1.932 178.458 176.600 -0.124 0.000 0.997 385 E CA 1.005 57.335 56.400 -0.116 0.000 0.801 385 E CB -0.318 29.326 29.700 -0.093 0.000 0.746 385 E HN 0.216 nan 8.360 nan 0.000 0.450 386 L N 0.294 121.419 121.223 -0.162 0.000 2.083 386 L HA -0.056 4.284 4.340 0.000 0.000 0.209 386 L C 2.017 178.812 176.870 -0.124 0.000 1.083 386 L CA 1.983 56.745 54.840 -0.131 0.000 0.752 386 L CB -0.795 41.181 42.059 -0.138 0.000 0.899 386 L HN 0.120 nan 8.230 nan 0.000 0.433 387 A N -0.386 122.291 122.820 -0.237 0.000 1.902 387 A HA -0.167 4.154 4.320 0.000 0.000 0.217 387 A C 2.268 179.819 177.584 -0.056 0.000 1.181 387 A CA 2.027 53.991 52.037 -0.122 0.000 0.623 387 A CB -0.824 18.054 19.000 -0.202 0.000 0.818 387 A HN 0.496 nan 8.150 nan 0.000 0.443 388 I N -0.423 120.098 120.570 -0.082 0.000 2.315 388 I HA -0.233 3.937 4.170 0.000 0.000 0.248 388 I C 2.871 178.958 176.117 -0.050 0.000 1.117 388 I CA 0.923 62.184 61.300 -0.065 0.000 1.404 388 I CB -0.170 37.780 38.000 -0.082 0.000 1.071 388 I HN 0.358 nan 8.210 nan 0.000 0.419 389 A N 0.698 123.489 122.820 -0.049 0.000 1.897 389 A HA -0.139 4.181 4.320 0.000 0.000 0.215 389 A C 2.386 179.965 177.584 -0.009 0.000 1.181 389 A CA 1.093 53.110 52.037 -0.032 0.000 0.620 389 A CB -0.424 18.557 19.000 -0.031 0.000 0.821 389 A HN 0.263 nan 8.150 nan 0.000 0.443 390 R N -0.415 120.089 120.500 0.006 0.000 2.073 390 R HA -0.112 4.228 4.340 0.000 0.000 0.234 390 R C 2.079 178.393 176.300 0.022 0.000 1.134 390 R CA 1.346 57.462 56.100 0.027 0.000 0.952 390 R CB -0.317 30.018 30.300 0.059 0.000 0.850 390 R HN 0.482 nan 8.270 nan 0.000 0.433 391 E N 0.087 120.296 120.200 0.016 0.000 2.085 391 E HA -0.156 4.194 4.350 0.000 0.000 0.194 391 E C 2.008 178.622 176.600 0.022 0.000 0.994 391 E CA 1.613 58.026 56.400 0.021 0.000 0.801 391 E CB -0.219 29.489 29.700 0.013 0.000 0.743 391 E HN 0.301 nan 8.360 nan 0.000 0.453 392 T N 1.108 115.666 114.554 0.007 0.000 2.746 392 T HA -0.159 4.191 4.350 0.000 0.000 0.267 392 T C 1.926 176.635 174.700 0.016 0.000 1.039 392 T CA 1.670 63.775 62.100 0.008 0.000 1.142 392 T CB -0.073 68.787 68.868 -0.013 0.000 0.866 392 T HN 0.174 nan 8.240 nan 0.000 0.444 393 K N 0.972 121.380 120.400 0.013 0.000 2.057 393 K HA -0.121 4.199 4.320 0.000 0.000 0.207 393 K C 2.304 178.918 176.600 0.023 0.000 1.049 393 K CA 1.357 57.653 56.287 0.016 0.000 0.931 393 K CB -0.076 32.432 32.500 0.013 0.000 0.714 393 K HN 0.315 nan 8.250 nan 0.000 0.440 394 E N 0.350 120.566 120.200 0.028 0.000 2.038 394 E HA -0.203 4.147 4.350 0.000 0.000 0.195 394 E C 2.036 178.659 176.600 0.039 0.000 1.000 394 E CA 1.371 57.791 56.400 0.033 0.000 0.803 394 E CB 0.014 29.738 29.700 0.039 0.000 0.750 394 E HN 0.292 nan 8.360 nan 0.000 0.448 395 I N 0.721 121.317 120.570 0.045 0.000 2.142 395 I HA -0.222 3.948 4.170 0.000 0.000 0.240 395 I C 2.565 178.709 176.117 0.045 0.000 1.078 395 I CA 0.902 62.234 61.300 0.053 0.000 1.343 395 I CB -1.285 36.754 38.000 0.064 0.000 1.046 395 I HN 0.028 nan 8.210 nan 0.000 0.405 396 V N 0.619 120.557 119.914 0.039 0.000 2.688 396 V HA -0.255 3.865 4.120 0.000 0.000 0.256 396 V C 2.430 178.542 176.094 0.029 0.000 1.084 396 V CA 1.584 63.904 62.300 0.034 0.000 1.103 396 V CB -0.560 31.279 31.823 0.027 0.000 0.688 396 V HN 0.415 nan 8.190 nan 0.000 0.480 397 E N 0.075 120.292 120.200 0.028 0.000 2.022 397 E HA -0.051 4.299 4.350 0.000 0.000 0.190 397 E C 1.473 178.089 176.600 0.026 0.000 0.973 397 E CA 0.985 57.400 56.400 0.024 0.000 0.816 397 E CB -0.123 29.590 29.700 0.022 0.000 0.781 397 E HN 0.738 nan 8.360 nan 0.000 0.456 398 T N 0.000 114.572 114.554 0.030 0.000 3.816 398 T HA 0.000 4.350 4.350 0.000 0.000 0.228 398 T CA 0.000 62.118 62.100 0.031 0.000 1.349 398 T CB 0.000 68.889 68.868 0.035 0.000 0.612 398 T HN 0.000 nan 8.240 nan 0.000 0.658