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 3h17_1_A DATA FIRST_RESID 2 DATA SEQUENCE AGPEIVKLKK ILREKAVPPG TEVPLDVMRK GMEKVAFKAA DDIQVEQVTV DATA SEQUENCE AGCAAEWVRA PGCQAGKAIL YLHGGGYVMG SINTHRSMVG EISRASQAAA DATA SEQUENCE LLLDYRLAPE HPFPAAVEDG VAAYRWLLDQ GFKPQHLSIS GDSAGGGLVL DATA SEQUENCE AVLVSARDQG LPMPASAIPI SPWADMTCTN DSFKTRAEAD PXXXXGGINK DATA SEQUENCE MAARYLNGAD AKHPYASPNF ANLKGLPPLL IHVGRDEVLL DDSIKLDAKA DATA SEQUENCE KADGVKSTLE IWDDMIHVWH AFHPMLPEGK QAIVRVGEFM REQWAA 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.563 177.584 -0.034 0.000 1.274 2 A CA 0.000 52.015 52.037 -0.036 0.000 0.836 2 A CB 0.000 18.982 19.000 -0.030 0.000 0.831 3 G N -1.588 107.193 108.800 -0.032 0.000 2.677 3 G HA2 0.666 4.639 3.960 0.023 0.000 0.291 3 G HA3 0.666 4.639 3.960 0.023 0.000 0.291 3 G C -2.727 172.159 174.900 -0.023 0.000 1.435 3 G CA -0.356 44.730 45.100 -0.023 0.000 0.826 3 G HN 0.647 nan 8.290 nan 0.000 0.491 4 P HA 0.217 nan 4.420 nan 0.000 0.268 4 P C 0.715 178.003 177.300 -0.020 0.000 1.248 4 P CA 0.294 63.383 63.100 -0.019 0.000 0.851 4 P CB 1.257 32.949 31.700 -0.014 0.000 1.238 5 E N 0.845 121.036 120.200 -0.014 0.000 2.107 5 E HA -0.084 4.280 4.350 0.023 0.000 0.191 5 E C 1.883 178.464 176.600 -0.032 0.000 0.982 5 E CA 1.192 57.583 56.400 -0.015 0.000 0.809 5 E CB -0.928 28.774 29.700 0.002 0.000 0.756 5 E HN 0.348 nan 8.360 nan 0.000 0.459 6 I N -1.313 119.235 120.570 -0.037 0.000 2.546 6 I HA -0.142 4.041 4.170 0.023 0.000 0.255 6 I C 2.003 178.081 176.117 -0.066 0.000 1.163 6 I CA 0.470 61.733 61.300 -0.062 0.000 1.457 6 I CB -0.448 37.514 38.000 -0.063 0.000 1.092 6 I HN -0.110 nan 8.210 nan 0.000 0.434 7 V N 1.307 121.191 119.914 -0.049 0.000 2.261 7 V HA -0.280 3.853 4.120 0.023 0.000 0.246 7 V C 2.748 178.814 176.094 -0.047 0.000 1.047 7 V CA 2.189 64.462 62.300 -0.045 0.000 1.015 7 V CB -0.643 31.160 31.823 -0.034 0.000 0.642 7 V HN 0.373 nan 8.190 nan 0.000 0.446 8 K N -0.187 120.187 120.400 -0.042 0.000 2.152 8 K HA -0.174 4.159 4.320 0.023 0.000 0.206 8 K C 1.859 178.425 176.600 -0.057 0.000 1.048 8 K CA 1.528 57.791 56.287 -0.040 0.000 0.933 8 K CB -0.357 32.126 32.500 -0.030 0.000 0.721 8 K HN 0.400 nan 8.250 nan 0.000 0.447 9 L N 0.186 121.359 121.223 -0.084 0.000 2.249 9 L HA 0.053 4.407 4.340 0.023 0.000 0.207 9 L C 1.636 178.412 176.870 -0.157 0.000 1.090 9 L CA 1.361 56.118 54.840 -0.138 0.000 0.802 9 L CB -0.114 41.827 42.059 -0.197 0.000 0.947 9 L HN -0.024 nan 8.230 nan 0.000 0.453 10 K N -0.047 120.280 120.400 -0.121 0.000 2.097 10 K HA -0.246 4.088 4.320 0.023 0.000 0.206 10 K C 2.125 178.683 176.600 -0.070 0.000 1.049 10 K CA 1.739 57.968 56.287 -0.097 0.000 0.933 10 K CB -0.079 32.378 32.500 -0.071 0.000 0.717 10 K HN 0.229 nan 8.250 nan 0.000 0.442 11 K N 1.055 121.421 120.400 -0.057 0.000 2.026 11 K HA -0.144 4.190 4.320 0.023 0.000 0.208 11 K C 1.913 178.490 176.600 -0.038 0.000 1.048 11 K CA 1.171 57.434 56.287 -0.040 0.000 0.929 11 K CB -0.005 32.475 32.500 -0.033 0.000 0.713 11 K HN -0.061 nan 8.250 nan 0.000 0.439 12 I N 1.359 121.901 120.570 -0.047 0.000 2.208 12 I HA -0.259 3.924 4.170 0.023 0.000 0.245 12 I C 2.179 178.275 176.117 -0.036 0.000 1.097 12 I CA 1.440 62.718 61.300 -0.037 0.000 1.363 12 I CB -1.102 36.875 38.000 -0.038 0.000 1.051 12 I HN 0.256 nan 8.210 nan 0.000 0.413 13 L N -0.394 120.793 121.223 -0.059 0.000 2.049 13 L HA -0.107 4.246 4.340 0.023 0.000 0.203 13 L C 2.702 179.557 176.870 -0.024 0.000 1.074 13 L CA 0.839 55.651 54.840 -0.045 0.000 0.749 13 L CB -0.634 41.376 42.059 -0.082 0.000 0.907 13 L HN 0.065 nan 8.230 nan 0.000 0.439 14 R N 0.675 121.158 120.500 -0.029 0.000 2.191 14 R HA -0.282 4.071 4.340 0.023 0.000 0.248 14 R C 2.165 178.457 176.300 -0.013 0.000 1.127 14 R CA 2.578 58.666 56.100 -0.019 0.000 0.943 14 R CB -0.575 29.712 30.300 -0.021 0.000 0.891 14 R HN 0.567 nan 8.270 nan 0.000 0.439 15 E N 0.089 120.281 120.200 -0.014 0.000 2.268 15 E HA -0.158 4.206 4.350 0.023 0.000 0.195 15 E C 1.433 178.030 176.600 -0.005 0.000 0.995 15 E CA 0.888 57.283 56.400 -0.008 0.000 0.836 15 E CB -0.024 29.671 29.700 -0.008 0.000 0.763 15 E HN 0.360 nan 8.360 nan 0.000 0.491 16 K N 0.765 121.163 120.400 -0.003 0.000 2.284 16 K HA 0.206 4.539 4.320 0.023 0.000 0.198 16 K C 1.063 177.664 176.600 0.002 0.000 1.048 16 K CA 0.341 56.629 56.287 0.001 0.000 0.987 16 K CB 0.355 32.858 32.500 0.006 0.000 0.800 16 K HN 0.055 nan 8.250 nan 0.000 0.486 17 A N 2.083 124.904 122.820 0.002 0.000 2.492 17 A HA 0.150 4.484 4.320 0.023 0.000 0.236 17 A C 0.802 178.386 177.584 0.001 0.000 1.078 17 A CA -0.136 51.903 52.037 0.003 0.000 0.773 17 A CB 0.088 19.088 19.000 0.001 0.000 1.023 17 A HN 0.103 nan 8.150 nan 0.000 0.504 18 V N -0.536 119.378 119.914 0.001 0.000 3.489 18 V HA 0.509 4.643 4.120 0.023 0.000 0.297 18 V C -2.108 173.986 176.094 -0.000 0.000 1.071 18 V CA -1.637 60.664 62.300 0.000 0.000 1.074 18 V CB -0.682 31.142 31.823 0.001 0.000 1.188 18 V HN 0.804 nan 8.190 nan 0.000 0.458 19 P HA 0.206 nan 4.420 nan 0.000 0.272 19 P C -2.686 174.614 177.300 0.000 0.000 1.243 19 P CA -0.940 62.160 63.100 0.000 0.000 0.803 19 P CB -1.151 30.549 31.700 0.000 0.000 0.974 20 P HA -0.023 nan 4.420 nan 0.000 0.253 20 P C 0.860 178.161 177.300 0.002 0.000 1.159 20 P CA 1.804 64.905 63.100 0.002 0.000 0.779 20 P CB -0.764 30.938 31.700 0.003 0.000 0.745 21 G N 2.475 111.277 108.800 0.002 0.000 2.283 21 G HA2 -0.253 3.721 3.960 0.023 0.000 0.280 21 G HA3 -0.253 3.721 3.960 0.023 0.000 0.280 21 G C 0.407 175.309 174.900 0.004 0.000 1.029 21 G CA 0.419 45.521 45.100 0.003 0.000 0.840 21 G HN 0.725 nan 8.290 nan 0.000 0.505 22 T N -2.644 111.912 114.554 0.003 0.000 2.828 22 T HA 0.590 4.953 4.350 0.023 0.000 0.290 22 T C -0.034 174.669 174.700 0.005 0.000 1.019 22 T CA -0.379 61.723 62.100 0.004 0.000 1.031 22 T CB 2.359 71.229 68.868 0.003 0.000 1.001 22 T HN 0.086 nan 8.240 nan 0.000 0.531 23 E N 1.716 121.920 120.200 0.006 0.000 2.346 23 E HA 0.377 4.740 4.350 0.023 0.000 0.239 23 E C -1.168 175.438 176.600 0.010 0.000 0.943 23 E CA -0.546 55.859 56.400 0.009 0.000 0.751 23 E CB 1.214 30.920 29.700 0.009 0.000 1.241 23 E HN 0.569 nan 8.360 nan 0.000 0.423 24 V N 5.576 125.496 119.914 0.011 0.000 2.432 24 V HA 0.256 4.390 4.120 0.023 0.000 0.275 24 V C -1.863 174.240 176.094 0.014 0.000 1.043 24 V CA -1.643 60.663 62.300 0.011 0.000 0.925 24 V CB 1.015 32.844 31.823 0.009 0.000 0.985 24 V HN 0.493 nan 8.190 nan 0.000 0.466 25 P HA 0.004 nan 4.420 nan 0.000 0.269 25 P C 0.961 178.272 177.300 0.019 0.000 1.205 25 P CA -0.021 63.089 63.100 0.015 0.000 0.780 25 P CB 0.668 32.375 31.700 0.011 0.000 0.858 26 L N 1.858 123.095 121.223 0.023 0.000 2.072 26 L HA -0.119 4.234 4.340 0.023 0.000 0.205 26 L C 1.604 178.487 176.870 0.022 0.000 1.079 26 L CA 2.018 56.875 54.840 0.029 0.000 0.752 26 L CB -0.490 41.591 42.059 0.037 0.000 0.906 26 L HN 0.502 nan 8.230 nan 0.000 0.436 27 D N -1.082 119.328 120.400 0.016 0.000 2.224 27 D HA -0.140 4.513 4.640 0.023 0.000 0.205 27 D C 2.093 178.397 176.300 0.006 0.000 0.965 27 D CA 0.709 54.715 54.000 0.011 0.000 0.852 27 D CB -0.472 40.332 40.800 0.008 0.000 0.947 27 D HN 0.221 nan 8.370 nan 0.000 0.494 28 V N 1.102 121.020 119.914 0.007 0.000 2.358 28 V HA -0.217 3.917 4.120 0.023 0.000 0.246 28 V C 2.811 178.906 176.094 0.003 0.000 1.047 28 V CA 1.435 63.737 62.300 0.004 0.000 1.035 28 V CB -0.458 31.368 31.823 0.004 0.000 0.658 28 V HN 0.137 nan 8.190 nan 0.000 0.452 29 M N -0.930 118.674 119.600 0.008 0.000 2.108 29 M HA -0.231 4.263 4.480 0.023 0.000 0.261 29 M C 2.438 178.740 176.300 0.004 0.000 1.066 29 M CA 1.946 57.251 55.300 0.008 0.000 1.107 29 M CB -0.406 32.205 32.600 0.018 0.000 1.356 29 M HN 0.181 nan 8.290 nan 0.000 0.406 30 R N -0.017 120.485 120.500 0.005 0.000 2.096 30 R HA -0.124 4.230 4.340 0.023 0.000 0.235 30 R C 2.100 178.390 176.300 -0.017 0.000 1.127 30 R CA 1.388 57.486 56.100 -0.004 0.000 0.968 30 R CB -0.088 30.211 30.300 -0.001 0.000 0.861 30 R HN 0.353 nan 8.270 nan 0.000 0.440 31 K N -0.793 119.598 120.400 -0.014 0.000 2.076 31 K HA 0.026 4.360 4.320 0.023 0.000 0.204 31 K C 2.138 178.722 176.600 -0.025 0.000 1.051 31 K CA 0.933 57.208 56.287 -0.020 0.000 0.949 31 K CB -0.190 32.302 32.500 -0.013 0.000 0.726 31 K HN 0.244 nan 8.250 nan 0.000 0.443 32 G N 2.012 110.800 108.800 -0.020 0.000 2.681 32 G HA2 -0.351 3.623 3.960 0.023 0.000 0.220 32 G HA3 -0.351 3.623 3.960 0.023 0.000 0.220 32 G C 1.479 176.354 174.900 -0.043 0.000 1.210 32 G CA 1.270 46.355 45.100 -0.025 0.000 0.783 32 G HN 0.161 nan 8.290 nan 0.000 0.609 33 M N -0.176 119.400 119.600 -0.040 0.000 2.159 33 M HA -0.037 4.457 4.480 0.023 0.000 0.263 33 M C 2.584 178.837 176.300 -0.080 0.000 1.063 33 M CA 1.162 56.427 55.300 -0.059 0.000 1.110 33 M CB -0.156 32.423 32.600 -0.035 0.000 1.374 33 M HN 0.227 nan 8.290 nan 0.000 0.411 34 E N 0.514 120.676 120.200 -0.062 0.000 2.072 34 E HA -0.194 4.169 4.350 0.023 0.000 0.190 34 E C 1.796 178.357 176.600 -0.064 0.000 0.982 34 E CA 1.206 57.568 56.400 -0.063 0.000 0.803 34 E CB -0.460 29.211 29.700 -0.048 0.000 0.755 34 E HN 0.586 nan 8.360 nan 0.000 0.453 35 K N 1.399 121.766 120.400 -0.055 0.000 2.148 35 K HA -0.075 4.259 4.320 0.023 0.000 0.204 35 K C 1.612 178.169 176.600 -0.072 0.000 1.050 35 K CA 1.614 57.871 56.287 -0.049 0.000 0.942 35 K CB -0.041 32.439 32.500 -0.033 0.000 0.724 35 K HN 0.114 nan 8.250 nan 0.000 0.446 36 V N -1.539 118.311 119.914 -0.107 0.000 3.249 36 V HA 0.466 4.600 4.120 0.023 0.000 0.338 36 V C 0.440 176.355 176.094 -0.298 0.000 1.363 36 V CA -0.514 61.690 62.300 -0.160 0.000 1.205 36 V CB -0.334 31.398 31.823 -0.152 0.000 1.164 36 V HN 0.311 nan 8.190 nan 0.000 0.458 37 A N 0.451 123.127 122.820 -0.240 0.000 2.401 37 A HA 0.664 4.998 4.320 0.023 0.000 0.259 37 A C -0.216 177.234 177.584 -0.223 0.000 1.103 37 A CA -0.351 51.505 52.037 -0.301 0.000 0.789 37 A CB -0.185 18.717 19.000 -0.164 0.000 1.035 37 A HN 0.360 nan 8.150 nan 0.000 0.491 38 F N 1.551 121.450 119.950 -0.085 0.000 2.602 38 F HA 0.074 4.614 4.527 0.021 0.000 0.385 38 F C 1.274 177.048 175.800 -0.044 0.000 1.063 38 F CA 0.355 58.312 58.000 -0.070 0.000 1.233 38 F CB 0.249 39.188 39.000 -0.101 0.000 1.067 38 F HN 0.552 nan 8.300 nan 0.000 0.564 39 K N 3.133 123.652 120.400 0.199 0.000 2.430 39 K HA 0.254 4.588 4.320 0.023 0.000 0.280 39 K C 0.211 176.863 176.600 0.088 0.000 1.063 39 K CA -0.293 56.056 56.287 0.104 0.000 1.071 39 K CB 0.144 32.687 32.500 0.072 0.000 0.899 39 K HN 0.785 nan 8.250 nan 0.000 0.473 40 A N 3.652 126.513 122.820 0.069 0.000 2.587 40 A HA 0.187 4.521 4.320 0.023 0.000 0.233 40 A C 0.269 177.875 177.584 0.037 0.000 1.049 40 A CA 0.359 52.427 52.037 0.051 0.000 0.754 40 A CB 0.099 19.119 19.000 0.034 0.000 0.977 40 A HN 0.877 nan 8.150 nan 0.000 0.509 41 A N 1.382 124.222 122.820 0.033 0.000 2.483 41 A HA 0.233 4.567 4.320 0.023 0.000 0.238 41 A C 1.193 178.788 177.584 0.018 0.000 1.070 41 A CA 0.470 52.520 52.037 0.022 0.000 0.770 41 A CB 0.071 19.084 19.000 0.021 0.000 1.008 41 A HN 0.926 nan 8.150 nan 0.000 0.497 42 D N 0.440 120.848 120.400 0.015 0.000 2.309 42 D HA -0.152 4.502 4.640 0.023 0.000 0.212 42 D C 0.934 177.241 176.300 0.013 0.000 0.968 42 D CA 1.534 55.542 54.000 0.014 0.000 0.882 42 D CB 0.027 40.834 40.800 0.011 0.000 0.918 42 D HN 0.689 nan 8.370 nan 0.000 0.503 43 D N -0.613 119.794 120.400 0.011 0.000 2.340 43 D HA -0.036 4.618 4.640 0.023 0.000 0.220 43 D C 0.812 177.119 176.300 0.012 0.000 1.039 43 D CA -0.212 53.794 54.000 0.010 0.000 0.866 43 D CB -0.267 40.537 40.800 0.007 0.000 0.913 43 D HN 0.250 nan 8.370 nan 0.000 0.523 44 I N 1.537 122.116 120.570 0.014 0.000 2.365 44 I HA 0.127 4.311 4.170 0.023 0.000 0.291 44 I C 0.166 176.299 176.117 0.026 0.000 1.004 44 I CA -0.538 60.773 61.300 0.019 0.000 1.311 44 I CB 1.015 39.025 38.000 0.016 0.000 1.401 44 I HN -0.032 nan 8.210 nan 0.000 0.491 45 Q N 5.560 125.380 119.800 0.033 0.000 2.348 45 Q HA 0.765 5.119 4.340 0.023 0.000 0.271 45 Q C -1.281 174.758 176.000 0.065 0.000 1.067 45 Q CA -0.896 54.932 55.803 0.042 0.000 0.839 45 Q CB 2.785 31.543 28.738 0.034 0.000 1.354 45 Q HN 0.339 nan 8.270 nan 0.000 0.447 46 V N 0.629 120.585 119.914 0.070 0.000 3.019 46 V HA 0.562 4.696 4.120 0.023 0.000 0.317 46 V C -0.897 175.265 176.094 0.113 0.000 1.094 46 V CA -0.572 61.784 62.300 0.095 0.000 1.000 46 V CB 1.985 33.847 31.823 0.065 0.000 1.060 46 V HN 0.916 nan 8.190 nan 0.000 0.443 47 E N 2.372 122.667 120.200 0.159 0.000 2.349 47 E HA 0.299 4.662 4.350 0.023 0.000 0.290 47 E C -1.409 175.292 176.600 0.169 0.000 0.901 47 E CA -0.502 55.997 56.400 0.165 0.000 0.800 47 E CB 1.807 31.626 29.700 0.200 0.000 1.303 47 E HN 0.739 nan 8.360 nan 0.000 0.397 48 Q N 1.273 121.135 119.800 0.103 0.000 2.340 48 Q HA 0.487 4.841 4.340 0.023 0.000 0.249 48 Q C -0.205 175.837 176.000 0.070 0.000 0.957 48 Q CA -0.385 55.453 55.803 0.058 0.000 0.882 48 Q CB 1.705 30.460 28.738 0.029 0.000 1.235 48 Q HN 0.396 nan 8.270 nan 0.000 0.439 49 V N -1.802 118.111 119.914 -0.001 0.000 3.114 49 V HA 0.670 4.804 4.120 0.023 0.000 0.308 49 V C -0.322 175.708 176.094 -0.106 0.000 1.168 49 V CA -1.206 61.086 62.300 -0.015 0.000 1.015 49 V CB 1.687 33.470 31.823 -0.068 0.000 1.050 49 V HN 0.884 nan 8.190 nan 0.000 0.433 50 T N -0.169 114.332 114.554 -0.088 0.000 2.902 50 T HA 0.830 5.194 4.350 0.023 0.000 0.283 50 T C -0.732 173.794 174.700 -0.290 0.000 1.009 50 T CA -0.609 61.399 62.100 -0.153 0.000 1.051 50 T CB 1.548 70.371 68.868 -0.075 0.000 0.999 50 T HN 1.056 nan 8.240 nan 0.000 0.474 51 V N 2.218 121.885 119.914 -0.412 0.000 2.612 51 V HA 0.709 4.842 4.120 0.023 0.000 0.301 51 V C 0.594 176.474 176.094 -0.357 0.000 1.059 51 V CA -0.543 61.357 62.300 -0.668 0.000 0.886 51 V CB 0.728 31.928 31.823 -1.039 0.000 1.007 51 V HN 1.658 nan 8.190 nan 0.000 0.426 52 A N 3.508 126.199 122.820 -0.215 0.000 2.560 52 A HA 0.085 4.418 4.320 0.023 0.000 0.299 52 A C 1.848 179.382 177.584 -0.084 0.000 1.484 52 A CA 1.416 53.403 52.037 -0.083 0.000 0.749 52 A CB -1.458 17.498 19.000 -0.073 0.000 1.072 52 A HN 2.807 nan 8.150 nan 0.000 0.426 53 G N -2.992 105.762 108.800 -0.077 0.000 2.196 53 G HA2 -0.268 3.705 3.960 0.023 0.000 0.268 53 G HA3 -0.268 3.705 3.960 0.023 0.000 0.268 53 G C 0.565 175.411 174.900 -0.090 0.000 0.975 53 G CA 0.867 45.927 45.100 -0.066 0.000 0.648 53 G HN 1.827 nan 8.290 nan 0.000 0.538 54 C N 1.110 120.338 119.300 -0.121 0.000 2.358 54 C HA 0.846 5.319 4.460 0.023 0.000 0.342 54 C C 1.259 176.166 174.990 -0.138 0.000 1.234 54 C CA -0.365 58.581 59.018 -0.120 0.000 1.969 54 C CB 0.822 28.493 27.740 -0.115 0.000 2.346 54 C HN 1.013 nan 8.230 nan 0.000 0.525 55 A N 2.220 124.975 122.820 -0.109 0.000 2.406 55 A HA 0.677 5.011 4.320 0.023 0.000 0.243 55 A C 0.237 177.737 177.584 -0.140 0.000 1.082 55 A CA 0.496 52.467 52.037 -0.111 0.000 0.786 55 A CB 0.090 19.043 19.000 -0.079 0.000 1.029 55 A HN 1.735 nan 8.150 nan 0.000 0.495 56 A N 0.671 123.399 122.820 -0.153 0.000 2.586 56 A HA 0.706 5.040 4.320 0.023 0.000 0.290 56 A C -0.979 176.518 177.584 -0.146 0.000 1.086 56 A CA -0.599 51.325 52.037 -0.189 0.000 0.665 56 A CB 0.939 19.728 19.000 -0.352 0.000 1.279 56 A HN 0.793 nan 8.150 nan 0.000 0.423 57 E N -0.447 119.671 120.200 -0.136 0.000 2.314 57 E HA 0.356 4.719 4.350 0.023 0.000 0.272 57 E C -1.820 174.751 176.600 -0.048 0.000 0.884 57 E CA -0.217 56.161 56.400 -0.037 0.000 0.753 57 E CB 2.063 31.773 29.700 0.016 0.000 1.213 57 E HN 0.594 nan 8.360 nan 0.000 0.432 58 W N 2.279 123.593 121.300 0.023 0.000 2.338 58 W HA 0.361 5.033 4.660 0.021 0.000 0.307 58 W C -0.565 175.972 176.519 0.031 0.000 1.167 58 W CA -0.473 56.897 57.345 0.042 0.000 1.208 58 W CB 1.133 30.638 29.460 0.075 0.000 1.228 58 W HN 0.160 nan 8.180 nan 0.000 0.499 59 V N 6.062 126.189 119.914 0.355 0.000 2.326 59 V HA 0.402 4.535 4.120 0.023 0.000 0.281 59 V C -0.142 176.053 176.094 0.167 0.000 1.015 59 V CA -0.925 61.486 62.300 0.184 0.000 0.823 59 V CB 1.061 32.939 31.823 0.092 0.000 1.009 59 V HN 0.443 nan 8.190 nan 0.000 0.436 60 R N 3.162 123.732 120.500 0.117 0.000 2.393 60 R HA 0.779 5.132 4.340 0.023 0.000 0.315 60 R C -0.059 176.266 176.300 0.041 0.000 0.952 60 R CA -0.250 55.893 56.100 0.071 0.000 0.842 60 R CB 2.075 32.398 30.300 0.038 0.000 1.163 60 R HN 0.788 nan 8.270 nan 0.000 0.450 61 A N 4.643 127.482 122.820 0.032 0.000 2.239 61 A HA 0.648 4.981 4.320 0.023 0.000 0.303 61 A C -2.212 175.379 177.584 0.012 0.000 1.114 61 A CA -1.569 50.478 52.037 0.017 0.000 0.871 61 A CB 0.107 19.113 19.000 0.010 0.000 1.201 61 A HN 0.475 nan 8.150 nan 0.000 0.506 62 P HA 0.325 nan 4.420 nan 0.000 0.271 62 P C 0.625 177.930 177.300 0.007 0.000 1.218 62 P CA 1.258 64.360 63.100 0.004 0.000 0.780 62 P CB 1.083 32.786 31.700 0.004 0.000 0.901 63 G N 1.001 109.803 108.800 0.002 0.000 2.238 63 G HA2 -0.208 3.765 3.960 0.023 0.000 0.217 63 G HA3 -0.208 3.765 3.960 0.023 0.000 0.217 63 G C 0.132 175.030 174.900 -0.003 0.000 0.996 63 G CA -0.294 44.808 45.100 0.004 0.000 0.632 63 G HN 0.677 nan 8.290 nan 0.000 0.503 64 C N 3.015 122.311 119.300 -0.007 0.000 2.638 64 C HA 0.454 4.927 4.460 0.023 0.000 0.410 64 C C 1.115 176.077 174.990 -0.047 0.000 1.404 64 C CA -0.004 59.005 59.018 -0.014 0.000 1.651 64 C CB 0.248 27.978 27.740 -0.016 0.000 2.495 64 C HN 0.544 nan 8.230 nan 0.000 0.606 65 Q N 2.195 121.957 119.800 -0.064 0.000 2.306 65 Q HA 0.308 4.662 4.340 0.023 0.000 0.241 65 Q C 1.048 176.961 176.000 -0.145 0.000 0.948 65 Q CA 0.239 55.977 55.803 -0.109 0.000 0.886 65 Q CB 1.242 29.900 28.738 -0.134 0.000 1.227 65 Q HN 0.881 nan 8.270 nan 0.000 0.457 66 A N 3.064 125.788 122.820 -0.161 0.000 1.863 66 A HA -0.236 4.098 4.320 0.023 0.000 0.218 66 A C 1.617 179.068 177.584 -0.222 0.000 1.233 66 A CA 2.363 54.290 52.037 -0.182 0.000 0.655 66 A CB -1.407 17.488 19.000 -0.176 0.000 0.839 66 A HN 0.899 nan 8.150 nan 0.000 0.454 67 G N -1.041 107.544 108.800 -0.357 0.000 2.848 67 G HA2 0.150 4.123 3.960 0.023 0.000 0.208 67 G HA3 0.150 4.123 3.960 0.023 0.000 0.208 67 G C 0.689 175.494 174.900 -0.158 0.000 1.152 67 G CA 0.160 45.019 45.100 -0.401 0.000 0.789 67 G HN 0.449 nan 8.290 nan 0.000 0.531 68 K N 0.119 120.393 120.400 -0.210 0.000 2.106 68 K HA 0.781 5.114 4.320 0.023 0.000 0.246 68 K C -0.555 176.038 176.600 -0.011 0.000 0.987 68 K CA -0.412 55.682 56.287 -0.322 0.000 0.904 68 K CB 2.211 34.183 32.500 -0.879 0.000 1.071 68 K HN 0.091 nan 8.250 nan 0.000 0.453 69 A N 1.323 124.172 122.820 0.050 0.000 2.597 69 A HA 0.597 4.931 4.320 0.023 0.000 0.292 69 A C -1.463 176.314 177.584 0.322 0.000 1.057 69 A CA -0.808 51.315 52.037 0.144 0.000 0.674 69 A CB 0.958 19.836 19.000 -0.204 0.000 1.278 69 A HN 0.589 nan 8.150 nan 0.000 0.416 70 I N 1.488 122.230 120.570 0.286 0.000 2.410 70 I HA 0.323 4.506 4.170 0.023 0.000 0.286 70 I C -0.738 175.486 176.117 0.179 0.000 1.009 70 I CA -0.694 60.767 61.300 0.268 0.000 1.111 70 I CB 1.772 39.940 38.000 0.280 0.000 1.262 70 I HN 0.577 nan 8.210 nan 0.000 0.443 71 L N 8.008 129.319 121.223 0.147 0.000 2.363 71 L HA 0.229 4.583 4.340 0.023 0.000 0.286 71 L C -0.934 175.970 176.870 0.057 0.000 1.106 71 L CA 0.232 55.118 54.840 0.076 0.000 0.859 71 L CB -0.242 41.867 42.059 0.084 0.000 1.223 71 L HN 0.413 nan 8.230 nan 0.000 0.446 72 Y N 5.395 125.685 120.300 -0.018 0.000 2.327 72 Y HA 0.583 5.145 4.550 0.021 0.000 0.336 72 Y C -0.824 175.058 175.900 -0.030 0.000 1.035 72 Y CA -0.397 57.691 58.100 -0.019 0.000 1.165 72 Y CB 0.880 39.343 38.460 0.005 0.000 1.181 72 Y HN 0.523 nan 8.280 nan 0.000 0.494 73 L N 6.829 127.548 121.223 -0.839 0.000 2.325 73 L HA 0.358 4.712 4.340 0.023 0.000 0.281 73 L C -0.658 175.895 176.870 -0.528 0.000 1.004 73 L CA -1.069 53.483 54.840 -0.480 0.000 0.823 73 L CB 1.288 43.064 42.059 -0.472 0.000 1.236 73 L HN 0.726 nan 8.230 nan 0.000 0.415 74 H N 0.627 119.630 119.070 -0.111 0.000 2.615 74 H HA 0.656 5.226 4.556 0.023 0.000 0.363 74 H C 0.445 175.600 175.328 -0.288 0.000 1.148 74 H CA -0.401 55.431 56.048 -0.360 0.000 1.401 74 H CB 0.706 29.945 29.762 -0.872 0.000 1.461 74 H HN 0.603 nan 8.280 nan 0.000 0.588 75 G N -0.791 107.952 108.800 -0.095 0.000 2.535 75 G HA2 0.437 4.411 3.960 0.023 0.000 0.282 75 G HA3 0.437 4.411 3.960 0.023 0.000 0.282 75 G C 0.458 175.456 174.900 0.162 0.000 1.350 75 G CA -0.842 44.285 45.100 0.045 0.000 1.039 75 G HN 1.483 nan 8.290 nan 0.000 0.509 76 G N -3.022 105.865 108.800 0.144 0.000 2.207 76 G HA2 0.419 4.392 3.960 0.023 0.000 0.193 76 G HA3 0.419 4.392 3.960 0.023 0.000 0.193 76 G C 1.011 175.980 174.900 0.115 0.000 1.050 76 G CA 0.747 45.933 45.100 0.143 0.000 0.780 76 G HN 2.376 nan 8.290 nan 0.000 0.504 77 G N -0.631 108.238 108.800 0.116 0.000 2.179 77 G HA2 -0.217 3.756 3.960 0.023 0.000 0.260 77 G HA3 -0.217 3.756 3.960 0.023 0.000 0.260 77 G C 0.870 176.001 174.900 0.385 0.000 0.977 77 G CA 1.134 46.392 45.100 0.264 0.000 0.641 77 G HN 1.860 nan 8.290 nan 0.000 0.533 78 Y N -3.173 117.221 120.300 0.156 0.000 4.916 78 Y HA -0.361 4.202 4.550 0.022 0.000 0.247 78 Y C 2.127 178.105 175.900 0.130 0.000 0.962 78 Y CA 2.292 60.408 58.100 0.026 0.000 1.933 78 Y CB -1.824 36.340 38.460 -0.492 0.000 1.451 78 Y HN 1.261 nan 8.280 nan 0.000 0.539 79 V N -2.886 117.180 119.914 0.253 0.000 3.502 79 V HA 0.420 4.553 4.120 0.023 0.000 0.288 79 V C 0.502 176.675 176.094 0.133 0.000 1.461 79 V CA 0.789 63.211 62.300 0.203 0.000 1.029 79 V CB 0.567 32.503 31.823 0.188 0.000 0.843 79 V HN 0.334 nan 8.190 nan 0.000 0.438 80 M N -0.694 118.976 119.600 0.116 0.000 3.213 80 M HA 0.884 5.377 4.480 0.023 0.000 0.278 80 M C 0.014 176.332 176.300 0.030 0.000 1.332 80 M CA 0.032 55.368 55.300 0.059 0.000 0.810 80 M CB 1.482 34.113 32.600 0.053 0.000 1.676 80 M HN 0.941 nan 8.290 nan 0.000 0.463 81 G N 0.852 109.615 108.800 -0.062 0.000 2.746 81 G HA2 0.330 4.304 3.960 0.023 0.000 0.685 81 G HA3 0.330 4.304 3.960 0.023 0.000 0.685 81 G C -0.708 173.810 174.900 -0.637 0.000 1.350 81 G CA 0.022 44.990 45.100 -0.219 0.000 0.837 81 G HN 2.473 nan 8.290 nan 0.000 0.564 82 S N -1.196 113.953 115.700 -0.917 0.000 2.645 82 S HA 0.570 5.053 4.470 0.023 0.000 0.268 82 S C 1.026 175.348 174.600 -0.462 0.000 1.110 82 S CA 0.060 57.861 58.200 -0.665 0.000 0.823 82 S CB 0.455 63.480 63.200 -0.293 0.000 1.091 82 S HN 1.492 nan 8.310 nan 0.000 0.466 83 I N 1.524 121.945 120.570 -0.249 0.000 2.091 83 I HA -0.271 3.913 4.170 0.023 0.000 0.240 83 I C 2.768 178.846 176.117 -0.066 0.000 1.046 83 I CA 2.414 63.651 61.300 -0.106 0.000 1.306 83 I CB -0.675 37.283 38.000 -0.069 0.000 1.018 83 I HN 0.884 nan 8.210 nan 0.000 0.404 84 N N 0.536 119.192 118.700 -0.073 0.000 2.094 84 N HA -0.220 4.534 4.740 0.023 0.000 0.191 84 N C 1.758 177.248 175.510 -0.032 0.000 1.023 84 N CA 2.442 55.466 53.050 -0.043 0.000 0.857 84 N CB -0.343 38.115 38.487 -0.048 0.000 1.013 84 N HN 0.520 nan 8.380 nan 0.000 0.426 85 T N -4.211 110.323 114.554 -0.033 0.000 2.995 85 T HA -0.045 4.318 4.350 0.023 0.000 0.269 85 T C 0.979 175.673 174.700 -0.009 0.000 1.091 85 T CA 1.231 63.317 62.100 -0.023 0.000 1.128 85 T CB -0.358 68.534 68.868 0.040 0.000 0.891 85 T HN 0.314 nan 8.240 nan 0.000 0.492 86 H N -0.728 118.282 119.070 -0.100 0.000 2.893 86 H HA 0.480 5.049 4.556 0.021 0.000 0.270 86 H C 2.055 177.334 175.328 -0.082 0.000 1.095 86 H CA -0.537 55.474 56.048 -0.062 0.000 1.186 86 H CB 0.200 29.976 29.762 0.023 0.000 1.562 86 H HN 0.166 nan 8.280 nan 0.000 0.536 87 R N 0.032 120.551 120.500 0.031 0.000 2.096 87 R HA -0.191 4.163 4.340 0.023 0.000 0.240 87 R C 2.203 178.496 176.300 -0.011 0.000 1.139 87 R CA 1.801 57.901 56.100 0.001 0.000 0.952 87 R CB -0.092 30.215 30.300 0.010 0.000 0.854 87 R HN 0.224 nan 8.270 nan 0.000 0.436 88 S N 0.134 115.851 115.700 0.028 0.000 2.356 88 S HA -0.183 4.301 4.470 0.023 0.000 0.223 88 S C 1.938 176.545 174.600 0.012 0.000 1.032 88 S CA 1.559 59.801 58.200 0.071 0.000 1.005 88 S CB -0.167 63.145 63.200 0.186 0.000 0.867 88 S HN 0.449 nan 8.310 nan 0.000 0.449 89 M N 0.719 120.307 119.600 -0.020 0.000 2.374 89 M HA -0.019 4.475 4.480 0.023 0.000 0.264 89 M C 1.519 177.665 176.300 -0.256 0.000 1.067 89 M CA 1.154 56.367 55.300 -0.146 0.000 1.103 89 M CB -0.037 32.486 32.600 -0.129 0.000 1.402 89 M HN 0.292 nan 8.290 nan 0.000 0.444 90 V N -0.302 119.458 119.914 -0.256 0.000 2.599 90 V HA -0.017 4.116 4.120 0.023 0.000 0.245 90 V C 2.547 178.529 176.094 -0.188 0.000 1.046 90 V CA 1.507 63.592 62.300 -0.358 0.000 1.065 90 V CB -1.152 30.398 31.823 -0.456 0.000 0.703 90 V HN 0.655 nan 8.190 nan 0.000 0.464 91 G N 0.460 109.188 108.800 -0.120 0.000 2.574 91 G HA2 -0.302 3.671 3.960 0.023 0.000 0.220 91 G HA3 -0.302 3.671 3.960 0.023 0.000 0.220 91 G C 1.416 176.254 174.900 -0.103 0.000 1.173 91 G CA 1.167 46.224 45.100 -0.072 0.000 0.772 91 G HN 0.490 nan 8.290 nan 0.000 0.585 92 E N 0.452 120.539 120.200 -0.188 0.000 2.106 92 E HA -0.111 4.252 4.350 0.023 0.000 0.192 92 E C 2.569 179.083 176.600 -0.144 0.000 0.984 92 E CA 1.129 57.394 56.400 -0.225 0.000 0.806 92 E CB -0.399 29.003 29.700 -0.496 0.000 0.750 92 E HN 0.684 nan 8.360 nan 0.000 0.458 93 I N -0.505 119.977 120.570 -0.147 0.000 2.353 93 I HA -0.116 4.068 4.170 0.023 0.000 0.248 93 I C 2.292 178.404 176.117 -0.008 0.000 1.119 93 I CA 1.535 62.788 61.300 -0.077 0.000 1.417 93 I CB -0.847 37.102 38.000 -0.084 0.000 1.078 93 I HN -0.087 nan 8.210 nan 0.000 0.421 94 S N 1.084 116.780 115.700 -0.008 0.000 2.353 94 S HA -0.275 4.209 4.470 0.023 0.000 0.222 94 S C 2.406 177.033 174.600 0.045 0.000 1.035 94 S CA 1.624 59.853 58.200 0.048 0.000 1.025 94 S CB -0.633 62.594 63.200 0.045 0.000 0.902 94 S HN 0.627 nan 8.310 nan 0.000 0.440 95 R N 0.432 120.938 120.500 0.011 0.000 2.119 95 R HA -0.157 4.197 4.340 0.023 0.000 0.246 95 R C 2.243 178.559 176.300 0.026 0.000 1.146 95 R CA 1.714 57.821 56.100 0.010 0.000 0.962 95 R CB -0.694 29.596 30.300 -0.016 0.000 0.863 95 R HN 0.535 nan 8.270 nan 0.000 0.442 96 A N -0.506 122.328 122.820 0.023 0.000 2.072 96 A HA -0.038 4.296 4.320 0.023 0.000 0.216 96 A C 1.831 179.462 177.584 0.078 0.000 1.156 96 A CA 1.202 53.264 52.037 0.042 0.000 0.701 96 A CB 0.036 19.056 19.000 0.033 0.000 0.816 96 A HN 0.531 nan 8.150 nan 0.000 0.458 97 S N -2.869 112.892 115.700 0.103 0.000 2.523 97 S HA 0.276 4.759 4.470 0.023 0.000 0.217 97 S C 0.591 175.334 174.600 0.239 0.000 0.996 97 S CA 0.574 58.880 58.200 0.177 0.000 0.921 97 S CB 0.248 63.565 63.200 0.194 0.000 0.829 97 S HN 0.407 nan 8.310 nan 0.000 0.495 98 Q N -0.064 119.825 119.800 0.149 0.000 2.502 98 Q HA -0.128 4.226 4.340 0.023 0.000 0.273 98 Q C -0.146 175.911 176.000 0.094 0.000 1.127 98 Q CA 0.868 56.730 55.803 0.098 0.000 0.952 98 Q CB -1.934 26.853 28.738 0.082 0.000 1.333 98 Q HN 0.911 nan 8.270 nan 0.000 0.494 99 A N -0.807 122.104 122.820 0.152 0.000 2.454 99 A HA 0.924 5.257 4.320 0.023 0.000 0.302 99 A C -0.364 177.304 177.584 0.138 0.000 1.079 99 A CA -0.158 51.958 52.037 0.131 0.000 0.731 99 A CB 1.450 20.595 19.000 0.241 0.000 1.299 99 A HN 0.578 nan 8.150 nan 0.000 0.413 100 A N 0.381 123.271 122.820 0.116 0.000 2.371 100 A HA 0.648 4.982 4.320 0.023 0.000 0.257 100 A C 0.500 178.281 177.584 0.328 0.000 1.089 100 A CA 0.381 52.523 52.037 0.175 0.000 0.794 100 A CB 0.092 19.122 19.000 0.051 0.000 1.029 100 A HN 2.249 nan 8.150 nan 0.000 0.488 101 A N 2.008 125.027 122.820 0.332 0.000 2.324 101 A HA 0.621 4.955 4.320 0.023 0.000 0.330 101 A C -0.361 177.352 177.584 0.215 0.000 1.165 101 A CA -0.539 51.663 52.037 0.274 0.000 0.813 101 A CB 0.734 19.825 19.000 0.153 0.000 1.197 101 A HN 0.938 nan 8.150 nan 0.000 0.484 102 L N 3.349 124.540 121.223 -0.053 0.000 2.261 102 L HA 0.363 4.716 4.340 0.023 0.000 0.289 102 L C -1.252 175.531 176.870 -0.145 0.000 1.059 102 L CA -0.585 53.996 54.840 -0.432 0.000 0.816 102 L CB 0.941 42.572 42.059 -0.713 0.000 1.191 102 L HN 0.713 nan 8.230 nan 0.000 0.431 103 L N 6.880 128.036 121.223 -0.112 0.000 2.297 103 L HA 0.366 4.720 4.340 0.023 0.000 0.277 103 L C -0.670 176.193 176.870 -0.012 0.000 1.040 103 L CA 0.019 54.878 54.840 0.031 0.000 0.867 103 L CB 0.997 43.082 42.059 0.043 0.000 1.244 103 L HN 0.497 nan 8.230 nan 0.000 0.433 104 L N 3.530 124.770 121.223 0.029 0.000 2.331 104 L HA 0.251 4.605 4.340 0.023 0.000 0.278 104 L C -0.284 176.632 176.870 0.076 0.000 1.106 104 L CA -0.247 54.594 54.840 0.002 0.000 0.824 104 L CB 1.303 43.381 42.059 0.032 0.000 1.142 104 L HN 0.621 nan 8.230 nan 0.000 0.443 105 D N 3.913 124.302 120.400 -0.019 0.000 2.639 105 D HA 0.145 4.798 4.640 0.023 0.000 0.233 105 D C -0.282 175.971 176.300 -0.078 0.000 1.161 105 D CA -0.332 53.627 54.000 -0.069 0.000 1.003 105 D CB -0.090 40.652 40.800 -0.096 0.000 1.034 105 D HN 0.249 nan 8.370 nan 0.000 0.514 106 Y N -0.359 119.945 120.300 0.006 0.000 2.281 106 Y HA 0.454 5.018 4.550 0.023 0.000 0.337 106 Y C 0.642 176.542 175.900 -0.001 0.000 1.304 106 Y CA -1.122 56.952 58.100 -0.042 0.000 1.465 106 Y CB 0.435 38.848 38.460 -0.079 0.000 1.350 106 Y HN -0.125 nan 8.280 nan 0.000 0.575 107 R N 1.344 121.978 120.500 0.225 0.000 2.543 107 R HA 0.420 4.773 4.340 0.023 0.000 0.277 107 R C -0.934 175.554 176.300 0.313 0.000 1.074 107 R CA -0.340 55.821 56.100 0.102 0.000 1.076 107 R CB 0.360 30.611 30.300 -0.081 0.000 0.993 107 R HN 0.667 nan 8.270 nan 0.000 0.459 108 L N 1.834 123.225 121.223 0.279 0.000 2.334 108 L HA 0.583 4.937 4.340 0.023 0.000 0.273 108 L C 0.237 177.303 176.870 0.327 0.000 1.013 108 L CA -0.966 54.054 54.840 0.300 0.000 0.816 108 L CB 1.834 43.992 42.059 0.164 0.000 1.278 108 L HN 0.654 nan 8.230 nan 0.000 0.431 109 A N 2.716 125.741 122.820 0.342 0.000 2.264 109 A HA 0.647 4.981 4.320 0.023 0.000 0.304 109 A C -2.051 175.648 177.584 0.191 0.000 1.100 109 A CA -1.273 50.930 52.037 0.276 0.000 0.839 109 A CB 0.277 19.501 19.000 0.373 0.000 1.121 109 A HN 0.601 nan 8.150 nan 0.000 0.496 110 P HA 0.140 nan 4.420 nan 0.000 0.261 110 P C 0.026 177.333 177.300 0.012 0.000 1.352 110 P CA 0.310 63.467 63.100 0.096 0.000 0.891 110 P CB 0.455 32.198 31.700 0.072 0.000 1.383 111 E N -0.497 119.682 120.200 -0.036 0.000 2.106 111 E HA -0.095 4.268 4.350 0.023 0.000 0.192 111 E C 0.560 176.901 176.600 -0.433 0.000 0.984 111 E CA 1.187 57.441 56.400 -0.243 0.000 0.806 111 E CB -0.444 29.076 29.700 -0.300 0.000 0.750 111 E HN 0.463 nan 8.360 nan 0.000 0.458 112 H N 0.047 119.170 119.070 0.088 0.000 2.530 112 H HA 0.306 4.875 4.556 0.022 0.000 0.246 112 H C -2.369 173.025 175.328 0.109 0.000 1.346 112 H CA -2.352 53.746 56.048 0.083 0.000 1.424 112 H CB 0.483 30.303 29.762 0.098 0.000 1.445 112 H HN 0.051 nan 8.280 nan 0.000 0.511 113 P HA -0.037 nan 4.420 nan 0.000 0.272 113 P C 0.371 177.609 177.300 -0.102 0.000 1.240 113 P CA -0.542 62.575 63.100 0.028 0.000 0.791 113 P CB 0.593 32.266 31.700 -0.046 0.000 0.978 114 F N 3.351 122.870 119.950 -0.718 0.000 2.594 114 F HA -0.024 4.517 4.527 0.023 0.000 0.384 114 F C -1.476 174.077 175.800 -0.413 0.000 1.060 114 F CA -0.832 56.627 58.000 -0.903 0.000 1.278 114 F CB -0.164 37.898 39.000 -1.563 0.000 0.977 114 F HN 0.296 nan 8.300 nan 0.000 0.576 115 P HA 0.204 nan 4.420 nan 0.000 0.254 115 P C 0.379 177.496 177.300 -0.306 0.000 1.620 115 P CA 0.654 63.102 63.100 -1.087 0.000 1.050 115 P CB 0.168 31.225 31.700 -1.071 0.000 1.539 116 A N 1.941 124.681 122.820 -0.133 0.000 1.849 116 A HA -0.130 4.203 4.320 0.023 0.000 0.217 116 A C 2.394 180.021 177.584 0.072 0.000 1.202 116 A CA 2.295 54.341 52.037 0.015 0.000 0.629 116 A CB -1.545 17.530 19.000 0.125 0.000 0.834 116 A HN 0.264 nan 8.150 nan 0.000 0.447 117 A N -0.905 122.031 122.820 0.194 0.000 2.024 117 A HA 0.005 4.339 4.320 0.023 0.000 0.220 117 A C 2.191 179.745 177.584 -0.050 0.000 1.164 117 A CA 1.911 54.007 52.037 0.098 0.000 0.643 117 A CB -0.873 18.209 19.000 0.136 0.000 0.806 117 A HN 0.457 nan 8.150 nan 0.000 0.451 118 V N -0.151 119.778 119.914 0.025 0.000 2.323 118 V HA -0.242 3.891 4.120 0.023 0.000 0.244 118 V C 2.287 178.342 176.094 -0.065 0.000 1.041 118 V CA 2.096 64.373 62.300 -0.038 0.000 1.025 118 V CB -0.888 30.955 31.823 0.033 0.000 0.656 118 V HN 0.636 nan 8.190 nan 0.000 0.451 119 E N 0.111 120.282 120.200 -0.049 0.000 2.160 119 E HA -0.239 4.125 4.350 0.023 0.000 0.195 119 E C 1.877 178.460 176.600 -0.028 0.000 0.991 119 E CA 1.432 57.808 56.400 -0.040 0.000 0.810 119 E CB -0.160 29.513 29.700 -0.044 0.000 0.742 119 E HN 0.617 nan 8.360 nan 0.000 0.466 120 D N -0.082 120.302 120.400 -0.026 0.000 2.103 120 D HA -0.088 4.566 4.640 0.023 0.000 0.199 120 D C 2.021 178.297 176.300 -0.039 0.000 0.978 120 D CA 1.270 55.258 54.000 -0.020 0.000 0.829 120 D CB -0.695 40.124 40.800 0.031 0.000 0.981 120 D HN 0.244 nan 8.370 nan 0.000 0.464 121 G N 1.007 109.756 108.800 -0.085 0.000 2.491 121 G HA2 -0.257 3.717 3.960 0.023 0.000 0.218 121 G HA3 -0.257 3.717 3.960 0.023 0.000 0.218 121 G C 1.868 176.755 174.900 -0.021 0.000 1.180 121 G CA 1.151 46.194 45.100 -0.095 0.000 0.774 121 G HN 0.243 nan 8.290 nan 0.000 0.562 122 V N 1.488 121.385 119.914 -0.028 0.000 2.392 122 V HA -0.154 3.979 4.120 0.023 0.000 0.249 122 V C 3.275 179.427 176.094 0.096 0.000 1.059 122 V CA 2.134 64.454 62.300 0.033 0.000 1.051 122 V CB -0.780 31.038 31.823 -0.009 0.000 0.658 122 V HN 0.512 nan 8.190 nan 0.000 0.455 123 A N -0.432 122.419 122.820 0.052 0.000 1.970 123 A HA 0.089 4.422 4.320 0.023 0.000 0.216 123 A C 2.388 180.035 177.584 0.104 0.000 1.170 123 A CA 1.562 53.642 52.037 0.073 0.000 0.645 123 A CB -0.540 18.481 19.000 0.035 0.000 0.816 123 A HN 0.534 nan 8.150 nan 0.000 0.447 124 A N -1.145 121.709 122.820 0.056 0.000 1.873 124 A HA -0.073 4.260 4.320 0.023 0.000 0.215 124 A C 2.094 179.799 177.584 0.202 0.000 1.186 124 A CA 1.602 53.665 52.037 0.043 0.000 0.616 124 A CB -0.864 18.091 19.000 -0.075 0.000 0.823 124 A HN 0.648 nan 8.150 nan 0.000 0.442 125 Y N 0.408 120.745 120.300 0.062 0.000 2.053 125 Y HA -0.287 4.278 4.550 0.025 0.000 0.277 125 Y C 2.498 178.490 175.900 0.154 0.000 1.159 125 Y CA 2.373 60.527 58.100 0.090 0.000 1.125 125 Y CB -0.612 37.871 38.460 0.038 0.000 0.969 125 Y HN 0.291 nan 8.280 nan 0.000 0.492 126 R N -1.067 119.515 120.500 0.137 0.000 2.153 126 R HA -0.298 4.055 4.340 0.023 0.000 0.252 126 R C 2.172 178.540 176.300 0.113 0.000 1.158 126 R CA 2.222 58.365 56.100 0.072 0.000 0.975 126 R CB -0.953 29.421 30.300 0.124 0.000 0.871 126 R HN 0.662 nan 8.270 nan 0.000 0.450 127 W N 0.305 121.592 121.300 -0.022 0.000 2.418 127 W HA -0.065 4.607 4.660 0.021 0.000 0.292 127 W C 1.496 178.038 176.519 0.037 0.000 1.213 127 W CA 0.931 58.281 57.345 0.008 0.000 1.283 127 W CB -0.138 29.326 29.460 0.006 0.000 1.119 127 W HN 0.031 nan 8.180 nan 0.000 0.542 128 L N 0.191 121.630 121.223 0.360 0.000 2.046 128 L HA -0.236 4.117 4.340 0.023 0.000 0.208 128 L C 2.409 179.337 176.870 0.098 0.000 1.077 128 L CA 1.252 56.248 54.840 0.259 0.000 0.747 128 L CB -0.844 41.304 42.059 0.148 0.000 0.896 128 L HN 0.037 nan 8.230 nan 0.000 0.432 129 L N -0.708 120.473 121.223 -0.070 0.000 2.056 129 L HA -0.200 4.153 4.340 0.023 0.000 0.207 129 L C 1.940 178.755 176.870 -0.091 0.000 1.078 129 L CA 0.927 55.713 54.840 -0.090 0.000 0.749 129 L CB -0.691 41.263 42.059 -0.176 0.000 0.901 129 L HN 0.262 nan 8.230 nan 0.000 0.433 130 D N -0.414 119.911 120.400 -0.124 0.000 2.350 130 D HA -0.132 4.521 4.640 0.023 0.000 0.216 130 D C 2.091 178.243 176.300 -0.247 0.000 0.968 130 D CA 0.648 54.552 54.000 -0.160 0.000 0.894 130 D CB -0.104 40.619 40.800 -0.129 0.000 0.909 130 D HN 0.364 nan 8.370 nan 0.000 0.520 131 Q N -0.272 119.339 119.800 -0.316 0.000 2.432 131 Q HA 0.132 4.486 4.340 0.023 0.000 0.205 131 Q C 1.396 177.263 176.000 -0.222 0.000 0.945 131 Q CA 0.649 56.267 55.803 -0.308 0.000 0.924 131 Q CB 0.247 28.820 28.738 -0.275 0.000 1.016 131 Q HN 0.344 nan 8.270 nan 0.000 0.503 132 G N 1.011 109.727 108.800 -0.139 0.000 2.171 132 G HA2 -0.254 3.719 3.960 0.023 0.000 0.238 132 G HA3 -0.254 3.719 3.960 0.023 0.000 0.238 132 G C -0.347 174.451 174.900 -0.171 0.000 1.039 132 G CA -0.336 44.677 45.100 -0.146 0.000 0.759 132 G HN 0.234 nan 8.290 nan 0.000 0.501 133 F N 0.480 120.399 119.950 -0.051 0.000 2.484 133 F HA 0.466 5.007 4.527 0.023 0.000 0.360 133 F C 1.148 176.948 175.800 0.000 0.000 1.101 133 F CA 0.209 58.220 58.000 0.018 0.000 1.251 133 F CB 0.871 39.914 39.000 0.072 0.000 1.132 133 F HN -0.062 nan 8.300 nan 0.000 0.570 134 K N 5.452 125.965 120.400 0.189 0.000 2.211 134 K HA 0.229 4.563 4.320 0.023 0.000 0.275 134 K C -1.779 174.835 176.600 0.024 0.000 1.024 134 K CA -1.555 54.730 56.287 -0.003 0.000 0.887 134 K CB 1.312 33.691 32.500 -0.202 0.000 1.084 134 K HN 0.176 nan 8.250 nan 0.000 0.463 135 P HA -0.352 nan 4.420 nan 0.000 0.222 135 P C 0.929 178.345 177.300 0.194 0.000 1.157 135 P CA 1.549 64.735 63.100 0.144 0.000 0.905 135 P CB 0.186 31.955 31.700 0.115 0.000 0.792 136 Q N -1.349 118.495 119.800 0.072 0.000 2.435 136 Q HA -0.141 4.212 4.340 0.023 0.000 0.207 136 Q C 1.060 177.204 176.000 0.240 0.000 0.956 136 Q CA 1.425 57.303 55.803 0.126 0.000 0.917 136 Q CB -1.170 27.576 28.738 0.013 0.000 0.997 136 Q HN 0.506 nan 8.270 nan 0.000 0.497 137 H N -0.164 118.999 119.070 0.154 0.000 2.526 137 H HA 0.365 4.933 4.556 0.021 0.000 0.274 137 H C -0.062 175.393 175.328 0.210 0.000 0.999 137 H CA -0.520 55.488 56.048 -0.068 0.000 1.157 137 H CB 0.558 30.261 29.762 -0.099 0.000 1.407 137 H HN 0.050 nan 8.280 nan 0.000 0.568 138 L N 0.178 121.771 121.223 0.617 0.000 2.334 138 L HA 0.383 4.736 4.340 0.023 0.000 0.272 138 L C 0.163 177.456 176.870 0.705 0.000 1.020 138 L CA -0.629 54.593 54.840 0.636 0.000 0.812 138 L CB 1.967 44.301 42.059 0.458 0.000 1.264 138 L HN -0.015 nan 8.230 nan 0.000 0.439 139 S N 2.182 118.225 115.700 0.572 0.000 2.599 139 S HA 0.716 5.199 4.470 0.023 0.000 0.287 139 S C -1.223 173.477 174.600 0.166 0.000 1.105 139 S CA -0.638 57.685 58.200 0.205 0.000 0.899 139 S CB 1.657 64.778 63.200 -0.132 0.000 1.100 139 S HN 0.549 nan 8.310 nan 0.000 0.482 140 I N 2.608 123.208 120.570 0.050 0.000 2.499 140 I HA 0.664 4.847 4.170 0.023 0.000 0.288 140 I C -0.763 175.321 176.117 -0.057 0.000 1.048 140 I CA 0.017 61.319 61.300 0.004 0.000 1.062 140 I CB 1.756 39.715 38.000 -0.067 0.000 1.238 140 I HN 0.736 nan 8.210 nan 0.000 0.426 141 S N 4.718 120.367 115.700 -0.084 0.000 2.685 141 S HA 1.016 5.500 4.470 0.023 0.000 0.282 141 S C -0.831 173.463 174.600 -0.511 0.000 1.159 141 S CA -0.039 58.073 58.200 -0.148 0.000 0.833 141 S CB 2.161 65.383 63.200 0.037 0.000 1.151 141 S HN 1.157 nan 8.310 nan 0.000 0.485 142 G N 1.669 110.168 108.800 -0.502 0.000 2.433 142 G HA2 0.391 4.365 3.960 0.023 0.000 0.306 142 G HA3 0.391 4.365 3.960 0.023 0.000 0.306 142 G C -2.242 172.452 174.900 -0.344 0.000 1.627 142 G CA -0.524 44.133 45.100 -0.738 0.000 0.893 142 G HN 0.829 nan 8.290 nan 0.000 0.648 143 D N 0.903 121.178 120.400 -0.208 0.000 2.168 143 D HA 0.707 5.360 4.640 0.023 0.000 0.246 143 D C 0.792 177.065 176.300 -0.045 0.000 1.050 143 D CA 0.259 54.200 54.000 -0.099 0.000 0.857 143 D CB 1.870 42.657 40.800 -0.021 0.000 1.169 143 D HN 0.842 nan 8.370 nan 0.000 0.453 144 S N 1.455 117.160 115.700 0.009 0.000 4.142 144 S HA -0.339 4.144 4.470 0.023 0.000 0.624 144 S C 1.615 176.287 174.600 0.121 0.000 1.892 144 S CA 1.641 59.943 58.200 0.170 0.000 4.236 144 S CB -1.665 61.678 63.200 0.239 0.000 0.204 144 S HN 1.072 nan 8.310 nan 0.000 0.486 145 A N 1.109 123.958 122.820 0.049 0.000 1.969 145 A HA 0.233 4.567 4.320 0.023 0.000 0.218 145 A C 2.404 179.711 177.584 -0.463 0.000 1.169 145 A CA 2.324 54.207 52.037 -0.256 0.000 0.635 145 A CB -1.434 17.188 19.000 -0.631 0.000 0.810 145 A HN 1.557 nan 8.150 nan 0.000 0.445 146 G N -0.490 108.113 108.800 -0.328 0.000 2.408 146 G HA2 0.053 4.027 3.960 0.023 0.000 0.217 146 G HA3 0.053 4.027 3.960 0.023 0.000 0.217 146 G C 1.474 176.188 174.900 -0.310 0.000 1.150 146 G CA 1.130 45.998 45.100 -0.387 0.000 0.776 146 G HN 0.660 nan 8.290 nan 0.000 0.542 147 G N 0.606 109.290 108.800 -0.194 0.000 2.422 147 G HA2 0.111 4.084 3.960 0.023 0.000 0.218 147 G HA3 0.111 4.084 3.960 0.023 0.000 0.218 147 G C 1.674 176.505 174.900 -0.114 0.000 1.140 147 G CA 1.310 46.319 45.100 -0.151 0.000 0.775 147 G HN 0.554 nan 8.290 nan 0.000 0.545 148 G N 0.580 109.334 108.800 -0.077 0.000 2.396 148 G HA2 -0.080 3.893 3.960 0.023 0.000 0.214 148 G HA3 -0.080 3.893 3.960 0.023 0.000 0.214 148 G C 1.701 176.561 174.900 -0.068 0.000 1.166 148 G CA 0.414 45.488 45.100 -0.043 0.000 0.793 148 G HN 0.359 nan 8.290 nan 0.000 0.533 149 L N 0.581 121.744 121.223 -0.099 0.000 2.081 149 L HA -0.151 4.202 4.340 0.023 0.000 0.212 149 L C 2.969 179.731 176.870 -0.180 0.000 1.080 149 L CA 0.957 55.721 54.840 -0.126 0.000 0.754 149 L CB -0.246 41.642 42.059 -0.285 0.000 0.893 149 L HN 0.121 nan 8.230 nan 0.000 0.433 150 V N -0.148 119.640 119.914 -0.210 0.000 2.282 150 V HA -0.359 3.775 4.120 0.023 0.000 0.249 150 V C 2.443 178.435 176.094 -0.171 0.000 1.057 150 V CA 1.615 63.790 62.300 -0.208 0.000 1.032 150 V CB -0.381 31.321 31.823 -0.202 0.000 0.645 150 V HN 0.366 nan 8.190 nan 0.000 0.447 151 L N -0.467 120.677 121.223 -0.132 0.000 2.093 151 L HA -0.069 4.284 4.340 0.023 0.000 0.208 151 L C 2.632 179.434 176.870 -0.113 0.000 1.085 151 L CA 2.349 57.127 54.840 -0.104 0.000 0.755 151 L CB -1.657 40.362 42.059 -0.066 0.000 0.904 151 L HN 0.409 nan 8.230 nan 0.000 0.435 152 A N -0.895 121.861 122.820 -0.107 0.000 1.968 152 A HA -0.079 4.255 4.320 0.023 0.000 0.217 152 A C 2.376 179.809 177.584 -0.252 0.000 1.169 152 A CA 1.084 53.054 52.037 -0.112 0.000 0.638 152 A CB -0.473 18.516 19.000 -0.019 0.000 0.812 152 A HN 0.206 nan 8.150 nan 0.000 0.446 153 V N 0.116 119.896 119.914 -0.224 0.000 2.515 153 V HA -0.205 3.929 4.120 0.023 0.000 0.250 153 V C 2.494 178.427 176.094 -0.269 0.000 1.058 153 V CA 1.619 63.769 62.300 -0.249 0.000 1.064 153 V CB -0.634 31.055 31.823 -0.223 0.000 0.675 153 V HN 0.552 nan 8.190 nan 0.000 0.461 154 L N -0.583 120.493 121.223 -0.245 0.000 1.988 154 L HA -0.133 4.220 4.340 0.023 0.000 0.207 154 L C 2.511 179.280 176.870 -0.168 0.000 1.071 154 L CA 1.352 56.057 54.840 -0.224 0.000 0.744 154 L CB -0.715 41.238 42.059 -0.177 0.000 0.893 154 L HN 0.185 nan 8.230 nan 0.000 0.433 155 V N -0.865 118.962 119.914 -0.144 0.000 2.252 155 V HA -0.366 3.768 4.120 0.023 0.000 0.249 155 V C 2.684 178.695 176.094 -0.138 0.000 1.056 155 V CA 2.177 64.428 62.300 -0.082 0.000 1.022 155 V CB -0.853 30.968 31.823 -0.002 0.000 0.641 155 V HN 0.459 nan 8.190 nan 0.000 0.445 156 S N -0.116 115.341 115.700 -0.406 0.000 2.359 156 S HA -0.265 4.218 4.470 0.023 0.000 0.223 156 S C 2.118 176.621 174.600 -0.161 0.000 1.039 156 S CA 1.940 59.853 58.200 -0.478 0.000 1.042 156 S CB -0.516 62.273 63.200 -0.685 0.000 0.915 156 S HN 0.676 nan 8.310 nan 0.000 0.439 157 A N 1.547 124.286 122.820 -0.135 0.000 1.972 157 A HA -0.076 4.258 4.320 0.023 0.000 0.219 157 A C 2.179 179.764 177.584 0.002 0.000 1.169 157 A CA 1.611 53.628 52.037 -0.033 0.000 0.635 157 A CB -0.642 18.329 19.000 -0.049 0.000 0.810 157 A HN 0.634 nan 8.150 nan 0.000 0.446 158 R N -0.186 120.298 120.500 -0.026 0.000 2.057 158 R HA -0.135 4.219 4.340 0.023 0.000 0.229 158 R C 1.257 177.578 176.300 0.036 0.000 1.136 158 R CA 1.604 57.710 56.100 0.010 0.000 0.952 158 R CB -0.481 29.819 30.300 -0.000 0.000 0.848 158 R HN 0.364 nan 8.270 nan 0.000 0.430 159 D N 1.122 121.551 120.400 0.049 0.000 2.220 159 D HA -0.212 4.441 4.640 0.023 0.000 0.198 159 D C 1.337 177.678 176.300 0.069 0.000 1.001 159 D CA 1.474 55.523 54.000 0.081 0.000 0.875 159 D CB -0.141 40.752 40.800 0.155 0.000 0.921 159 D HN 0.544 nan 8.370 nan 0.000 0.454 160 Q N -0.968 118.866 119.800 0.058 0.000 2.280 160 Q HA 0.357 4.710 4.340 0.023 0.000 0.201 160 Q C 0.866 176.900 176.000 0.056 0.000 0.890 160 Q CA 0.382 56.219 55.803 0.058 0.000 0.947 160 Q CB 1.009 29.781 28.738 0.057 0.000 1.081 160 Q HN 0.229 nan 8.270 nan 0.000 0.502 161 G N 1.285 110.119 108.800 0.056 0.000 2.140 161 G HA2 -0.211 3.763 3.960 0.023 0.000 0.211 161 G HA3 -0.211 3.763 3.960 0.023 0.000 0.211 161 G C -0.248 174.695 174.900 0.071 0.000 1.013 161 G CA -0.455 44.678 45.100 0.055 0.000 0.705 161 G HN 0.221 nan 8.290 nan 0.000 0.508 162 L N 1.444 122.723 121.223 0.092 0.000 2.312 162 L HA 0.445 4.798 4.340 0.023 0.000 0.281 162 L C -1.286 175.673 176.870 0.149 0.000 1.070 162 L CA -2.168 52.759 54.840 0.144 0.000 0.805 162 L CB 0.967 43.162 42.059 0.228 0.000 1.174 162 L HN -0.013 nan 8.230 nan 0.000 0.434 163 P HA 0.010 nan 4.420 nan 0.000 0.264 163 P C -0.606 176.826 177.300 0.220 0.000 1.183 163 P CA 0.034 63.221 63.100 0.144 0.000 0.763 163 P CB 0.628 32.401 31.700 0.123 0.000 0.807 164 M N 4.397 124.083 119.600 0.144 0.000 2.255 164 M HA 0.270 4.763 4.480 0.023 0.000 0.336 164 M C -1.633 174.784 176.300 0.195 0.000 1.135 164 M CA -1.766 53.605 55.300 0.118 0.000 1.145 164 M CB 0.222 32.848 32.600 0.044 0.000 1.473 164 M HN 0.268 nan 8.290 nan 0.000 0.462 165 P HA 0.225 nan 4.420 nan 0.000 0.297 165 P C -0.166 177.232 177.300 0.165 0.000 1.303 165 P CA -0.135 63.123 63.100 0.263 0.000 0.753 165 P CB 0.404 32.249 31.700 0.242 0.000 1.281 166 A N -0.391 122.544 122.820 0.192 0.000 1.984 166 A HA 0.151 4.484 4.320 0.023 0.000 0.214 166 A C 1.055 178.621 177.584 -0.030 0.000 1.173 166 A CA 1.130 53.233 52.037 0.109 0.000 0.673 166 A CB -0.752 18.381 19.000 0.222 0.000 0.830 166 A HN 0.666 nan 8.150 nan 0.000 0.453 167 S N -2.370 113.280 115.700 -0.083 0.000 2.704 167 S HA 0.839 5.322 4.470 0.023 0.000 0.296 167 S C -0.580 174.018 174.600 -0.002 0.000 1.138 167 S CA -0.187 57.976 58.200 -0.062 0.000 0.875 167 S CB 1.733 64.818 63.200 -0.191 0.000 1.151 167 S HN 1.352 nan 8.310 nan 0.000 0.500 168 A N 0.315 123.168 122.820 0.056 0.000 2.488 168 A HA 0.747 5.080 4.320 0.023 0.000 0.298 168 A C -1.719 175.848 177.584 -0.028 0.000 1.044 168 A CA -0.582 51.446 52.037 -0.014 0.000 0.693 168 A CB 0.726 19.692 19.000 -0.057 0.000 1.272 168 A HN 0.629 nan 8.150 nan 0.000 0.402 169 I N 3.256 123.780 120.570 -0.076 0.000 2.623 169 I HA 0.347 4.530 4.170 0.023 0.000 0.275 169 I C -2.600 173.414 176.117 -0.171 0.000 1.108 169 I CA -1.992 59.219 61.300 -0.150 0.000 1.120 169 I CB 1.611 39.531 38.000 -0.133 0.000 1.249 169 I HN 0.253 nan 8.210 nan 0.000 0.500 170 P HA 0.391 nan 4.420 nan 0.000 0.287 170 P C -0.348 176.857 177.300 -0.158 0.000 1.281 170 P CA -0.117 62.890 63.100 -0.155 0.000 0.781 170 P CB 0.880 32.514 31.700 -0.109 0.000 0.903 171 I N 1.728 122.182 120.570 -0.194 0.000 2.339 171 I HA 0.129 4.312 4.170 0.023 0.000 0.290 171 I C 0.399 176.416 176.117 -0.167 0.000 0.994 171 I CA -0.646 60.501 61.300 -0.256 0.000 1.191 171 I CB 0.819 38.506 38.000 -0.522 0.000 1.343 171 I HN 0.299 nan 8.210 nan 0.000 0.458 172 S N 4.999 120.670 115.700 -0.048 0.000 3.447 172 S HA -0.106 4.377 4.470 0.023 0.000 0.371 172 S C -2.131 172.540 174.600 0.119 0.000 0.951 172 S CA -0.204 58.038 58.200 0.070 0.000 1.269 172 S CB -1.552 61.650 63.200 0.003 0.000 0.919 172 S HN 0.523 nan 8.310 nan 0.000 0.516 173 P HA 0.174 nan 4.420 nan 0.000 0.275 173 P C -0.318 177.133 177.300 0.250 0.000 1.228 173 P CA -0.280 62.888 63.100 0.113 0.000 0.786 173 P CB 0.530 32.258 31.700 0.046 0.000 0.927 174 W N 4.403 125.726 121.300 0.040 0.000 2.292 174 W HA 0.526 5.197 4.660 0.018 0.000 0.352 174 W C -0.665 175.907 176.519 0.087 0.000 0.962 174 W CA -1.325 56.070 57.345 0.083 0.000 1.496 174 W CB -0.238 29.278 29.460 0.094 0.000 1.381 174 W HN 0.442 nan 8.180 nan 0.000 0.363 175 A N 4.347 127.274 122.820 0.178 0.000 2.827 175 A HA 0.323 4.657 4.320 0.023 0.000 0.300 175 A C -0.717 176.837 177.584 -0.051 0.000 1.237 175 A CA -0.074 51.958 52.037 -0.010 0.000 0.964 175 A CB -0.233 18.759 19.000 -0.013 0.000 1.143 175 A HN 0.340 nan 8.150 nan 0.000 0.554 176 D N -0.236 120.146 120.400 -0.031 0.000 2.300 176 D HA 0.142 4.795 4.640 0.023 0.000 0.218 176 D C 0.503 176.897 176.300 0.157 0.000 1.326 176 D CA -0.293 53.784 54.000 0.128 0.000 0.942 176 D CB 0.564 41.490 40.800 0.209 0.000 1.495 176 D HN 0.049 nan 8.370 nan 0.000 0.545 177 M N 1.600 121.208 119.600 0.013 0.000 2.618 177 M HA 0.021 4.515 4.480 0.023 0.000 0.240 177 M C 1.592 177.996 176.300 0.173 0.000 1.123 177 M CA 0.577 55.893 55.300 0.027 0.000 1.060 177 M CB -0.859 31.655 32.600 -0.143 0.000 1.535 177 M HN 0.462 nan 8.290 nan 0.000 0.507 178 T N -3.160 111.497 114.554 0.172 0.000 3.100 178 T HA -0.002 4.362 4.350 0.023 0.000 0.253 178 T C 1.012 175.732 174.700 0.033 0.000 1.118 178 T CA -0.038 62.116 62.100 0.091 0.000 1.058 178 T CB -1.008 67.910 68.868 0.084 0.000 0.953 178 T HN 0.471 nan 8.240 nan 0.000 0.515 179 C N 2.947 122.286 119.300 0.065 0.000 3.447 179 C HA -0.130 4.344 4.460 0.023 0.000 0.270 179 C C 1.652 176.222 174.990 -0.701 0.000 1.417 179 C CA 0.735 59.509 59.018 -0.407 0.000 2.101 179 C CB -3.324 24.020 27.740 -0.659 0.000 1.375 179 C HN 0.856 nan 8.230 nan 0.000 0.564 180 T N -3.851 110.608 114.554 -0.159 0.000 3.044 180 T HA 0.139 4.502 4.350 0.023 0.000 0.260 180 T C 0.082 174.869 174.700 0.145 0.000 1.019 180 T CA -0.101 61.981 62.100 -0.030 0.000 0.921 180 T CB 0.028 68.925 68.868 0.047 0.000 1.053 180 T HN 0.684 nan 8.240 nan 0.000 0.533 181 N N 2.421 121.346 118.700 0.376 0.000 2.530 181 N HA 0.225 4.978 4.740 0.023 0.000 0.273 181 N C 0.436 176.181 175.510 0.393 0.000 1.173 181 N CA -0.517 52.773 53.050 0.400 0.000 0.967 181 N CB 0.723 39.472 38.487 0.437 0.000 1.109 181 N HN -0.035 nan 8.380 nan 0.000 0.453 182 D N 0.474 120.995 120.400 0.202 0.000 2.157 182 D HA -0.255 4.398 4.640 0.023 0.000 0.191 182 D C 1.846 178.218 176.300 0.119 0.000 1.004 182 D CA 1.756 55.839 54.000 0.139 0.000 0.854 182 D CB -0.542 40.307 40.800 0.082 0.000 0.936 182 D HN 0.636 nan 8.370 nan 0.000 0.446 183 S N 0.303 116.030 115.700 0.044 0.000 2.407 183 S HA -0.242 4.241 4.470 0.023 0.000 0.235 183 S C 2.054 176.564 174.600 -0.150 0.000 1.036 183 S CA 0.988 59.136 58.200 -0.087 0.000 1.013 183 S CB -1.084 62.014 63.200 -0.170 0.000 0.820 183 S HN 0.233 nan 8.310 nan 0.000 0.476 184 F N 1.983 121.942 119.950 0.015 0.000 2.202 184 F HA 0.043 4.585 4.527 0.025 0.000 0.301 184 F C 2.469 178.269 175.800 0.001 0.000 1.082 184 F CA 1.262 59.262 58.000 -0.000 0.000 1.313 184 F CB -0.421 38.580 39.000 0.002 0.000 1.024 184 F HN 0.203 nan 8.300 nan 0.000 0.495 185 K N -0.063 120.443 120.400 0.177 0.000 2.118 185 K HA -0.017 4.316 4.320 0.023 0.000 0.214 185 K C 2.187 178.816 176.600 0.049 0.000 1.023 185 K CA 1.316 57.661 56.287 0.096 0.000 0.948 185 K CB -0.946 31.605 32.500 0.085 0.000 0.851 185 K HN 0.126 nan 8.250 nan 0.000 0.455 186 T N 0.866 115.443 114.554 0.039 0.000 2.701 186 T HA -0.251 4.112 4.350 0.023 0.000 0.265 186 T C 1.672 176.370 174.700 -0.003 0.000 1.032 186 T CA 1.444 63.553 62.100 0.015 0.000 1.158 186 T CB -0.332 68.544 68.868 0.014 0.000 0.854 186 T HN 0.062 nan 8.240 nan 0.000 0.463 187 R N 0.805 121.294 120.500 -0.020 0.000 2.334 187 R HA 0.522 4.876 4.340 0.023 0.000 0.216 187 R C 2.613 178.892 176.300 -0.035 0.000 0.905 187 R CA 0.622 56.698 56.100 -0.039 0.000 1.064 187 R CB -0.488 29.767 30.300 -0.074 0.000 1.046 187 R HN 0.575 nan 8.270 nan 0.000 0.508 188 A N 1.468 124.280 122.820 -0.014 0.000 1.877 188 A HA -0.160 4.173 4.320 0.023 0.000 0.216 188 A C 1.936 179.516 177.584 -0.007 0.000 1.186 188 A CA 1.188 53.222 52.037 -0.004 0.000 0.620 188 A CB -0.256 18.759 19.000 0.026 0.000 0.822 188 A HN 0.261 nan 8.150 nan 0.000 0.443 189 E N -0.503 119.695 120.200 -0.004 0.000 2.160 189 E HA -0.132 4.232 4.350 0.023 0.000 0.195 189 E C 2.042 178.634 176.600 -0.013 0.000 0.991 189 E CA 0.890 57.286 56.400 -0.007 0.000 0.810 189 E CB -0.214 29.483 29.700 -0.005 0.000 0.742 189 E HN 0.617 nan 8.360 nan 0.000 0.466 190 A N 0.781 123.591 122.820 -0.017 0.000 2.167 190 A HA -0.056 4.278 4.320 0.023 0.000 0.214 190 A C 0.639 178.212 177.584 -0.017 0.000 1.151 190 A CA 0.319 52.344 52.037 -0.020 0.000 0.735 190 A CB 0.183 19.169 19.000 -0.024 0.000 0.802 190 A HN 0.032 nan 8.150 nan 0.000 0.467 191 D N 0.034 120.424 120.400 -0.017 0.000 2.193 191 D HA 0.608 5.262 4.640 0.023 0.000 0.249 191 D C -2.332 173.963 176.300 -0.009 0.000 1.034 191 D CA -1.161 52.833 54.000 -0.009 0.000 0.902 191 D CB 1.668 42.452 40.800 -0.027 0.000 1.182 191 D HN 0.178 nan 8.370 nan 0.000 0.436 198 G N 1.314 110.108 108.800 -0.010 0.000 2.443 198 G HA2 -0.105 3.869 3.960 0.023 0.000 0.219 198 G HA3 -0.105 3.869 3.960 0.023 0.000 0.219 198 G C 1.650 176.538 174.900 -0.020 0.000 1.131 198 G CA 1.158 46.254 45.100 -0.007 0.000 0.775 198 G HN 0.778 nan 8.290 nan 0.000 0.547 199 I N 0.598 121.129 120.570 -0.065 0.000 2.493 199 I HA -0.127 4.057 4.170 0.023 0.000 0.254 199 I C 2.130 178.231 176.117 -0.027 0.000 1.160 199 I CA 0.885 62.098 61.300 -0.146 0.000 1.445 199 I CB -0.037 37.795 38.000 -0.279 0.000 1.086 199 I HN 0.118 nan 8.210 nan 0.000 0.433 200 N N 0.941 119.645 118.700 0.006 0.000 2.270 200 N HA -0.215 4.538 4.740 0.023 0.000 0.181 200 N C 1.782 177.356 175.510 0.107 0.000 1.016 200 N CA 0.959 54.049 53.050 0.067 0.000 0.870 200 N CB -0.163 38.332 38.487 0.013 0.000 0.979 200 N HN 0.322 nan 8.380 nan 0.000 0.431 201 K N 1.707 122.153 120.400 0.077 0.000 2.097 201 K HA 0.001 4.335 4.320 0.023 0.000 0.206 201 K C 2.063 178.747 176.600 0.140 0.000 1.049 201 K CA 1.068 57.407 56.287 0.086 0.000 0.933 201 K CB -0.079 32.456 32.500 0.058 0.000 0.717 201 K HN 0.061 nan 8.250 nan 0.000 0.442 202 M N -0.002 119.704 119.600 0.177 0.000 2.159 202 M HA -0.107 4.387 4.480 0.023 0.000 0.263 202 M C 2.303 178.856 176.300 0.422 0.000 1.063 202 M CA 1.572 57.043 55.300 0.285 0.000 1.110 202 M CB -0.454 32.318 32.600 0.287 0.000 1.374 202 M HN 0.327 nan 8.290 nan 0.000 0.411 203 A N 0.814 123.929 122.820 0.492 0.000 1.892 203 A HA -0.164 4.170 4.320 0.023 0.000 0.218 203 A C 2.403 180.118 177.584 0.218 0.000 1.188 203 A CA 2.297 54.568 52.037 0.390 0.000 0.631 203 A CB -1.045 18.165 19.000 0.351 0.000 0.822 203 A HN 0.520 nan 8.150 nan 0.000 0.447 204 A N -0.866 122.056 122.820 0.171 0.000 1.969 204 A HA -0.114 4.219 4.320 0.023 0.000 0.218 204 A C 2.243 179.890 177.584 0.105 0.000 1.169 204 A CA 1.461 53.558 52.037 0.099 0.000 0.635 204 A CB -0.397 18.650 19.000 0.077 0.000 0.810 204 A HN 0.548 nan 8.150 nan 0.000 0.445 205 R N -2.588 118.008 120.500 0.159 0.000 2.115 205 R HA -0.055 4.299 4.340 0.023 0.000 0.226 205 R C 2.003 178.429 176.300 0.210 0.000 1.100 205 R CA 1.433 57.631 56.100 0.163 0.000 0.980 205 R CB -0.260 30.147 30.300 0.179 0.000 0.875 205 R HN 0.709 nan 8.270 nan 0.000 0.445 206 Y N 0.623 120.970 120.300 0.078 0.000 2.301 206 Y HA 0.066 4.629 4.550 0.022 0.000 0.295 206 Y C 1.741 177.640 175.900 -0.002 0.000 1.119 206 Y CA 0.795 58.912 58.100 0.029 0.000 1.162 206 Y CB -0.045 38.380 38.460 -0.058 0.000 1.046 206 Y HN -0.116 nan 8.280 nan 0.000 0.538 207 L N 0.374 121.556 121.223 -0.069 0.000 2.027 207 L HA -0.208 4.145 4.340 0.023 0.000 0.206 207 L C 1.003 177.815 176.870 -0.096 0.000 1.074 207 L CA 1.701 56.426 54.840 -0.192 0.000 0.745 207 L CB -0.723 41.260 42.059 -0.128 0.000 0.898 207 L HN 0.346 nan 8.230 nan 0.000 0.433 208 N N 0.058 118.739 118.700 -0.032 0.000 2.727 208 N HA -0.215 4.539 4.740 0.023 0.000 0.249 208 N C 0.652 176.146 175.510 -0.027 0.000 1.048 208 N CA 0.977 54.016 53.050 -0.019 0.000 0.714 208 N CB -1.053 37.422 38.487 -0.021 0.000 0.959 208 N HN 0.599 nan 8.380 nan 0.000 0.544 209 G N -2.712 106.070 108.800 -0.029 0.000 2.179 209 G HA2 -0.074 3.899 3.960 0.023 0.000 0.260 209 G HA3 -0.074 3.899 3.960 0.023 0.000 0.260 209 G C 0.409 175.287 174.900 -0.036 0.000 0.977 209 G CA 0.786 45.868 45.100 -0.030 0.000 0.641 209 G HN 1.367 nan 8.290 nan 0.000 0.533 210 A N -0.067 122.726 122.820 -0.046 0.000 2.332 210 A HA 0.528 4.862 4.320 0.023 0.000 0.258 210 A C 0.604 178.143 177.584 -0.075 0.000 1.087 210 A CA 0.497 52.515 52.037 -0.031 0.000 0.802 210 A CB 0.245 19.277 19.000 0.053 0.000 1.042 210 A HN 0.579 nan 8.150 nan 0.000 0.489 211 D N 0.903 121.278 120.400 -0.041 0.000 2.662 211 D HA 0.096 4.750 4.640 0.023 0.000 0.237 211 D C 1.166 177.392 176.300 -0.124 0.000 1.154 211 D CA 1.091 55.053 54.000 -0.063 0.000 0.861 211 D CB 0.551 41.343 40.800 -0.013 0.000 1.146 211 D HN 0.539 nan 8.370 nan 0.000 0.518 212 A N 4.782 127.522 122.820 -0.134 0.000 2.167 212 A HA -0.075 4.258 4.320 0.023 0.000 0.214 212 A C 1.479 178.978 177.584 -0.142 0.000 1.151 212 A CA 0.588 52.538 52.037 -0.146 0.000 0.735 212 A CB 0.057 19.001 19.000 -0.093 0.000 0.802 212 A HN 0.586 nan 8.150 nan 0.000 0.467 213 K N 0.296 120.566 120.400 -0.217 0.000 2.500 213 K HA 0.067 4.400 4.320 0.023 0.000 0.206 213 K C 0.001 176.531 176.600 -0.116 0.000 1.034 213 K CA -0.351 55.725 56.287 -0.353 0.000 1.179 213 K CB 0.071 32.139 32.500 -0.721 0.000 0.884 213 K HN 0.513 nan 8.250 nan 0.000 0.493 214 H N 2.192 121.158 119.070 -0.174 0.000 2.848 214 H HA 0.064 4.634 4.556 0.022 0.000 0.317 214 H C -1.954 173.345 175.328 -0.048 0.000 1.046 214 H CA -1.893 54.071 56.048 -0.139 0.000 1.470 214 H CB 1.419 31.078 29.762 -0.170 0.000 1.483 214 H HN -0.109 nan 8.280 nan 0.000 0.548 215 P HA -0.196 nan 4.420 nan 0.000 0.217 215 P C 0.968 178.536 177.300 0.447 0.000 1.151 215 P CA 1.674 64.865 63.100 0.152 0.000 0.849 215 P CB -0.116 31.571 31.700 -0.020 0.000 0.787 216 Y N -1.666 118.906 120.300 0.454 0.000 2.475 216 Y HA 0.075 4.638 4.550 0.022 0.000 0.289 216 Y C 2.441 178.429 175.900 0.147 0.000 1.121 216 Y CA 0.053 58.361 58.100 0.347 0.000 1.257 216 Y CB -0.226 38.543 38.460 0.515 0.000 1.026 216 Y HN -0.049 nan 8.280 nan 0.000 0.555 217 A N -0.426 122.420 122.820 0.043 0.000 1.903 217 A HA 0.009 4.342 4.320 0.023 0.000 0.213 217 A C 1.003 178.485 177.584 -0.171 0.000 1.185 217 A CA 0.818 52.620 52.037 -0.392 0.000 0.628 217 A CB -0.191 18.323 19.000 -0.811 0.000 0.830 217 A HN 0.140 nan 8.150 nan 0.000 0.446 218 S N -0.002 115.692 115.700 -0.010 0.000 2.383 218 S HA 0.417 4.901 4.470 0.023 0.000 0.196 218 S C -2.639 172.041 174.600 0.133 0.000 1.364 218 S CA -0.761 57.472 58.200 0.055 0.000 1.212 218 S CB 1.683 65.028 63.200 0.241 0.000 1.171 218 S HN 0.178 nan 8.310 nan 0.000 0.456 219 P HA 0.108 nan 4.420 nan 0.000 0.241 219 P C 0.818 178.076 177.300 -0.070 0.000 1.191 219 P CA 0.346 63.464 63.100 0.030 0.000 0.771 219 P CB 0.095 31.805 31.700 0.017 0.000 0.929 220 N N -0.584 117.989 118.700 -0.211 0.000 2.520 220 N HA -0.043 4.711 4.740 0.023 0.000 0.185 220 N C 0.237 175.394 175.510 -0.589 0.000 1.068 220 N CA 0.784 53.605 53.050 -0.381 0.000 0.911 220 N CB -0.630 37.541 38.487 -0.528 0.000 0.961 220 N HN 0.241 nan 8.380 nan 0.000 0.446 221 F N -0.391 119.566 119.950 0.011 0.000 2.837 221 F HA 0.515 5.060 4.527 0.031 0.000 0.298 221 F C 0.769 176.567 175.800 -0.005 0.000 1.161 221 F CA -0.705 57.294 58.000 -0.001 0.000 1.353 221 F CB -0.051 38.939 39.000 -0.017 0.000 0.951 221 F HN -0.155 nan 8.300 nan 0.000 0.508 222 A N 0.329 123.206 122.820 0.096 0.000 2.313 222 A HA 0.403 4.737 4.320 0.023 0.000 0.323 222 A C -0.395 177.225 177.584 0.060 0.000 1.133 222 A CA -0.836 51.257 52.037 0.093 0.000 0.847 222 A CB 0.701 19.769 19.000 0.114 0.000 1.308 222 A HN 0.335 nan 8.150 nan 0.000 0.475 223 N N 0.907 119.643 118.700 0.059 0.000 2.406 223 N HA 0.278 5.032 4.740 0.023 0.000 0.251 223 N C -0.138 175.396 175.510 0.039 0.000 1.069 223 N CA -0.305 52.771 53.050 0.043 0.000 0.947 223 N CB 0.350 38.861 38.487 0.039 0.000 1.111 223 N HN 0.562 nan 8.380 nan 0.000 0.497 224 L N 2.179 123.415 121.223 0.023 0.000 2.607 224 L HA 0.159 4.513 4.340 0.023 0.000 0.228 224 L C 1.113 177.990 176.870 0.011 0.000 1.123 224 L CA -0.107 54.740 54.840 0.012 0.000 0.890 224 L CB -0.222 41.837 42.059 0.001 0.000 1.103 224 L HN 0.444 nan 8.230 nan 0.000 0.468 225 K N 1.852 122.262 120.400 0.017 0.000 2.437 225 K HA 0.080 4.413 4.320 0.023 0.000 0.277 225 K C 0.967 177.577 176.600 0.016 0.000 1.073 225 K CA 1.122 57.419 56.287 0.016 0.000 1.105 225 K CB 0.306 32.817 32.500 0.018 0.000 0.881 225 K HN 0.359 nan 8.250 nan 0.000 0.475 226 G N 3.176 111.985 108.800 0.014 0.000 2.255 226 G HA2 -0.197 3.776 3.960 0.023 0.000 0.196 226 G HA3 -0.197 3.776 3.960 0.023 0.000 0.196 226 G C 0.241 175.148 174.900 0.012 0.000 0.998 226 G CA -0.164 44.945 45.100 0.016 0.000 0.656 226 G HN 0.477 nan 8.290 nan 0.000 0.490 227 L N 1.608 122.833 121.223 0.003 0.000 2.472 227 L HA 0.451 4.805 4.340 0.023 0.000 0.260 227 L C -1.433 175.441 176.870 0.006 0.000 1.209 227 L CA -1.735 53.100 54.840 -0.007 0.000 0.817 227 L CB -0.016 42.030 42.059 -0.022 0.000 1.106 227 L HN 0.014 nan 8.230 nan 0.000 0.479 228 P HA 0.333 nan 4.420 nan 0.000 0.279 228 P C -2.650 174.676 177.300 0.043 0.000 1.276 228 P CA -2.044 61.071 63.100 0.024 0.000 0.801 228 P CB -0.378 31.336 31.700 0.023 0.000 1.127 229 P HA 0.095 nan 4.420 nan 0.000 0.264 229 P C -0.761 176.665 177.300 0.210 0.000 1.183 229 P CA 0.555 63.742 63.100 0.145 0.000 0.763 229 P CB 0.111 31.908 31.700 0.161 0.000 0.807 230 L N 3.939 125.240 121.223 0.130 0.000 2.334 230 L HA 0.530 4.884 4.340 0.023 0.000 0.276 230 L C -0.358 176.353 176.870 -0.265 0.000 1.014 230 L CA -0.328 54.501 54.840 -0.018 0.000 0.815 230 L CB 1.538 43.569 42.059 -0.046 0.000 1.268 230 L HN 0.286 nan 8.230 nan 0.000 0.428 231 L N 4.695 125.588 121.223 -0.550 0.000 2.381 231 L HA 0.658 5.011 4.340 0.023 0.000 0.274 231 L C -1.458 175.158 176.870 -0.423 0.000 0.988 231 L CA -0.438 53.916 54.840 -0.810 0.000 0.824 231 L CB 1.669 42.791 42.059 -1.561 0.000 1.263 231 L HN 0.555 nan 8.230 nan 0.000 0.410 232 I N 3.943 124.391 120.570 -0.203 0.000 2.447 232 I HA 0.372 4.555 4.170 0.023 0.000 0.287 232 I C -0.910 175.313 176.117 0.176 0.000 1.023 232 I CA -0.563 60.707 61.300 -0.050 0.000 1.083 232 I CB 1.681 39.675 38.000 -0.010 0.000 1.245 232 I HN 0.532 nan 8.210 nan 0.000 0.434 233 H N 4.588 123.689 119.070 0.052 0.000 2.533 233 H HA 0.849 5.411 4.556 0.010 0.000 0.343 233 H C -0.791 174.702 175.328 0.275 0.000 1.160 233 H CA -0.996 55.179 56.048 0.212 0.000 1.218 233 H CB 2.313 32.122 29.762 0.078 0.000 1.566 233 H HN 0.325 nan 8.280 nan 0.000 0.522 234 V N 1.054 121.343 119.914 0.625 0.000 3.002 234 V HA 0.482 4.616 4.120 0.023 0.000 0.259 234 V C -0.863 175.473 176.094 0.404 0.000 1.748 234 V CA -0.323 62.273 62.300 0.493 0.000 0.954 234 V CB 2.052 34.033 31.823 0.264 0.000 1.323 234 V HN 0.977 nan 8.190 nan 0.000 0.458 235 G N 2.959 111.928 108.800 0.283 0.000 2.356 235 G HA2 0.518 4.492 3.960 0.023 0.000 0.322 235 G HA3 0.518 4.492 3.960 0.023 0.000 0.322 235 G C 0.284 175.194 174.900 0.016 0.000 1.125 235 G CA -0.066 45.023 45.100 -0.018 0.000 0.885 235 G HN 1.147 nan 8.290 nan 0.000 0.467 236 R N 1.129 121.607 120.500 -0.037 0.000 2.103 236 R HA -0.126 4.227 4.340 0.023 0.000 0.242 236 R C 0.329 176.614 176.300 -0.026 0.000 1.142 236 R CA 1.720 57.803 56.100 -0.027 0.000 0.960 236 R CB 0.027 30.300 30.300 -0.045 0.000 0.858 236 R HN 0.434 nan 8.270 nan 0.000 0.439 237 D N 1.165 121.546 120.400 -0.032 0.000 3.057 237 D HA 0.074 4.728 4.640 0.023 0.000 0.246 237 D C -0.672 175.629 176.300 0.002 0.000 1.238 237 D CA 0.173 54.160 54.000 -0.022 0.000 0.949 237 D CB 0.024 40.806 40.800 -0.031 0.000 1.086 237 D HN 0.560 nan 8.370 nan 0.000 0.487 238 E N -2.161 118.039 120.200 -0.001 0.000 2.356 238 E HA 0.268 4.632 4.350 0.023 0.000 0.275 238 E C -0.012 176.527 176.600 -0.102 0.000 0.904 238 E CA -0.892 55.504 56.400 -0.007 0.000 0.757 238 E CB 1.607 31.365 29.700 0.097 0.000 1.232 238 E HN -0.161 nan 8.360 nan 0.000 0.442 239 V N 2.663 122.473 119.914 -0.174 0.000 2.867 239 V HA -0.072 4.061 4.120 0.023 0.000 0.260 239 V C 1.191 176.919 176.094 -0.609 0.000 1.099 239 V CA 1.393 63.477 62.300 -0.360 0.000 1.122 239 V CB -0.357 31.276 31.823 -0.316 0.000 0.708 239 V HN 0.737 nan 8.190 nan 0.000 0.490 240 L N -0.274 120.736 121.223 -0.355 0.000 2.741 240 L HA 0.178 4.531 4.340 0.023 0.000 0.237 240 L C 1.816 178.595 176.870 -0.152 0.000 1.178 240 L CA -0.091 54.548 54.840 -0.334 0.000 0.973 240 L CB 0.359 42.349 42.059 -0.116 0.000 1.255 240 L HN 0.337 nan 8.230 nan 0.000 0.498 241 L N 0.104 121.244 121.223 -0.139 0.000 2.012 241 L HA -0.244 4.110 4.340 0.023 0.000 0.210 241 L C 1.812 178.672 176.870 -0.017 0.000 1.073 241 L CA 2.050 56.869 54.840 -0.036 0.000 0.748 241 L CB -0.269 41.769 42.059 -0.035 0.000 0.891 241 L HN 0.360 nan 8.230 nan 0.000 0.431 242 D N 0.239 120.611 120.400 -0.048 0.000 2.097 242 D HA -0.203 4.451 4.640 0.023 0.000 0.195 242 D C 1.773 178.102 176.300 0.048 0.000 0.989 242 D CA 1.449 55.459 54.000 0.017 0.000 0.827 242 D CB -0.206 40.625 40.800 0.052 0.000 0.966 242 D HN 0.383 nan 8.370 nan 0.000 0.456 243 D N -0.253 120.192 120.400 0.074 0.000 2.170 243 D HA -0.134 4.520 4.640 0.023 0.000 0.193 243 D C 2.004 178.341 176.300 0.062 0.000 1.004 243 D CA 1.248 55.311 54.000 0.105 0.000 0.860 243 D CB -0.136 40.774 40.800 0.183 0.000 0.931 243 D HN -0.001 nan 8.370 nan 0.000 0.448 244 S N -0.905 114.832 115.700 0.062 0.000 2.406 244 S HA 0.020 4.504 4.470 0.023 0.000 0.228 244 S C 1.948 176.571 174.600 0.039 0.000 1.020 244 S CA 0.302 58.536 58.200 0.058 0.000 0.965 244 S CB 0.014 63.265 63.200 0.086 0.000 0.798 244 S HN 0.265 nan 8.310 nan 0.000 0.488 245 I N 1.002 121.593 120.570 0.034 0.000 2.617 245 I HA -0.086 4.097 4.170 0.023 0.000 0.256 245 I C 2.107 178.231 176.117 0.012 0.000 1.167 245 I CA 0.950 62.266 61.300 0.026 0.000 1.469 245 I CB -0.121 37.894 38.000 0.025 0.000 1.098 245 I HN 0.159 nan 8.210 nan 0.000 0.436 246 K N 0.299 120.701 120.400 0.004 0.000 2.243 246 K HA -0.047 4.287 4.320 0.023 0.000 0.201 246 K C 2.017 178.594 176.600 -0.038 0.000 1.051 246 K CA 0.683 56.958 56.287 -0.020 0.000 0.970 246 K CB -0.051 32.427 32.500 -0.038 0.000 0.755 246 K HN 0.131 nan 8.250 nan 0.000 0.465 247 L N 2.005 123.213 121.223 -0.026 0.000 2.131 247 L HA -0.175 4.178 4.340 0.023 0.000 0.210 247 L C 1.685 178.541 176.870 -0.023 0.000 1.092 247 L CA 1.918 56.737 54.840 -0.034 0.000 0.759 247 L CB -0.362 41.685 42.059 -0.020 0.000 0.903 247 L HN 0.093 nan 8.230 nan 0.000 0.435 248 D N -0.971 119.424 120.400 -0.009 0.000 2.120 248 D HA -0.086 4.568 4.640 0.023 0.000 0.202 248 D C 2.215 178.513 176.300 -0.003 0.000 0.972 248 D CA 1.208 55.206 54.000 -0.003 0.000 0.837 248 D CB 0.007 40.812 40.800 0.009 0.000 0.989 248 D HN 0.371 nan 8.370 nan 0.000 0.469 249 A N 0.540 123.358 122.820 -0.003 0.000 1.896 249 A HA -0.304 4.030 4.320 0.023 0.000 0.220 249 A C 2.155 179.735 177.584 -0.007 0.000 1.206 249 A CA 2.485 54.520 52.037 -0.003 0.000 0.647 249 A CB -0.837 18.162 19.000 -0.002 0.000 0.828 249 A HN 0.224 nan 8.150 nan 0.000 0.455 250 K N -0.384 120.004 120.400 -0.020 0.000 2.026 250 K HA 0.036 4.370 4.320 0.023 0.000 0.208 250 K C 2.117 178.711 176.600 -0.011 0.000 1.048 250 K CA 1.629 57.903 56.287 -0.021 0.000 0.929 250 K CB -0.644 31.829 32.500 -0.046 0.000 0.713 250 K HN 0.365 nan 8.250 nan 0.000 0.439 251 A N 1.462 124.274 122.820 -0.013 0.000 1.884 251 A HA -0.273 4.061 4.320 0.023 0.000 0.219 251 A C 1.923 179.509 177.584 0.003 0.000 1.197 251 A CA 2.121 54.154 52.037 -0.005 0.000 0.637 251 A CB -0.607 18.389 19.000 -0.007 0.000 0.827 251 A HN 0.232 nan 8.150 nan 0.000 0.450 252 K N -0.474 119.928 120.400 0.004 0.000 1.977 252 K HA -0.153 4.181 4.320 0.023 0.000 0.218 252 K C 2.341 178.947 176.600 0.010 0.000 1.051 252 K CA 1.496 57.789 56.287 0.009 0.000 0.953 252 K CB -1.324 31.181 32.500 0.009 0.000 0.727 252 K HN 0.483 nan 8.250 nan 0.000 0.445 253 A N 2.044 124.869 122.820 0.008 0.000 1.969 253 A HA -0.252 4.081 4.320 0.023 0.000 0.223 253 A C 1.599 179.189 177.584 0.011 0.000 1.218 253 A CA 2.547 54.589 52.037 0.010 0.000 0.667 253 A CB -0.595 18.410 19.000 0.008 0.000 0.826 253 A HN 0.329 nan 8.150 nan 0.000 0.472 254 D N -2.469 117.936 120.400 0.009 0.000 2.328 254 D HA 0.353 5.006 4.640 0.023 0.000 0.221 254 D C 1.316 177.624 176.300 0.013 0.000 1.072 254 D CA 1.149 55.156 54.000 0.011 0.000 0.850 254 D CB 0.340 41.146 40.800 0.010 0.000 0.922 254 D HN 0.684 nan 8.370 nan 0.000 0.516 255 G N -0.322 108.486 108.800 0.013 0.000 2.218 255 G HA2 -0.252 3.722 3.960 0.023 0.000 0.216 255 G HA3 -0.252 3.722 3.960 0.023 0.000 0.216 255 G C 0.384 175.295 174.900 0.017 0.000 0.994 255 G CA 0.037 45.146 45.100 0.016 0.000 0.637 255 G HN 0.249 nan 8.290 nan 0.000 0.505 256 V N 2.932 122.856 119.914 0.015 0.000 2.649 256 V HA 0.397 4.530 4.120 0.023 0.000 0.292 256 V C 0.643 176.752 176.094 0.024 0.000 1.055 256 V CA -0.658 61.653 62.300 0.018 0.000 1.023 256 V CB 1.558 33.388 31.823 0.011 0.000 0.992 256 V HN 0.258 nan 8.190 nan 0.000 0.480 257 K N 3.494 123.916 120.400 0.036 0.000 2.322 257 K HA 0.485 4.819 4.320 0.023 0.000 0.283 257 K C -0.328 176.300 176.600 0.047 0.000 1.042 257 K CA 0.031 56.348 56.287 0.049 0.000 0.958 257 K CB 0.901 33.446 32.500 0.074 0.000 0.984 257 K HN 0.762 nan 8.250 nan 0.000 0.473 258 S N 0.891 116.610 115.700 0.032 0.000 2.596 258 S HA 0.467 4.950 4.470 0.023 0.000 0.270 258 S C -0.915 173.682 174.600 -0.005 0.000 1.155 258 S CA -0.945 57.253 58.200 -0.004 0.000 0.827 258 S CB 2.001 65.190 63.200 -0.018 0.000 1.130 258 S HN 0.479 nan 8.310 nan 0.000 0.467 259 T N 1.951 116.472 114.554 -0.055 0.000 2.906 259 T HA 0.439 4.802 4.350 0.023 0.000 0.302 259 T C -0.833 173.855 174.700 -0.018 0.000 1.002 259 T CA -0.399 61.685 62.100 -0.026 0.000 0.988 259 T CB 0.722 69.558 68.868 -0.054 0.000 0.972 259 T HN 0.528 nan 8.240 nan 0.000 0.447 260 L N 3.590 124.829 121.223 0.027 0.000 2.305 260 L HA 0.442 4.795 4.340 0.023 0.000 0.281 260 L C -0.082 176.858 176.870 0.117 0.000 1.085 260 L CA -0.324 54.557 54.840 0.069 0.000 0.813 260 L CB 0.561 42.654 42.059 0.056 0.000 1.157 260 L HN 0.649 nan 8.230 nan 0.000 0.436 261 E N 6.846 127.187 120.200 0.234 0.000 2.346 261 E HA 0.265 4.629 4.350 0.023 0.000 0.239 261 E C -0.843 175.946 176.600 0.316 0.000 0.943 261 E CA -0.397 56.158 56.400 0.259 0.000 0.751 261 E CB 1.306 31.264 29.700 0.429 0.000 1.241 261 E HN 0.535 nan 8.360 nan 0.000 0.423 262 I N 2.213 122.882 120.570 0.165 0.000 2.494 262 I HA 0.037 4.220 4.170 0.023 0.000 0.289 262 I C -0.197 175.979 176.117 0.099 0.000 1.106 262 I CA -0.088 61.304 61.300 0.153 0.000 1.369 262 I CB 0.007 38.047 38.000 0.066 0.000 1.410 262 I HN 0.315 nan 8.210 nan 0.000 0.523 263 W N 6.313 127.477 121.300 -0.226 0.000 2.338 263 W HA 0.271 4.939 4.660 0.013 0.000 0.307 263 W C 0.315 176.600 176.519 -0.390 0.000 1.167 263 W CA -0.515 56.601 57.345 -0.383 0.000 1.208 263 W CB 0.380 29.393 29.460 -0.745 0.000 1.228 263 W HN 0.435 nan 8.180 nan 0.000 0.499 264 D N 3.181 123.508 120.400 -0.123 0.000 2.329 264 D HA 0.017 4.671 4.640 0.023 0.000 0.246 264 D C 0.510 176.726 176.300 -0.141 0.000 1.111 264 D CA 0.070 53.997 54.000 -0.121 0.000 0.941 264 D CB 0.802 41.541 40.800 -0.102 0.000 1.169 264 D HN 0.489 nan 8.370 nan 0.000 0.441 265 D N -1.015 119.315 120.400 -0.117 0.000 3.068 265 D HA -0.181 4.473 4.640 0.023 0.000 0.219 265 D C 0.286 176.493 176.300 -0.154 0.000 1.175 265 D CA 0.870 54.803 54.000 -0.111 0.000 0.942 265 D CB -0.483 40.263 40.800 -0.091 0.000 1.127 265 D HN 0.285 nan 8.370 nan 0.000 0.404 266 M N 0.308 119.757 119.600 -0.253 0.000 2.247 266 M HA 0.473 4.966 4.480 0.023 0.000 0.326 266 M C 0.915 177.145 176.300 -0.117 0.000 1.134 266 M CA -0.581 54.500 55.300 -0.366 0.000 1.136 266 M CB 1.050 33.015 32.600 -1.058 0.000 1.454 266 M HN 0.123 nan 8.290 nan 0.000 0.467 267 I N -1.777 118.828 120.570 0.059 0.000 3.067 267 I HA 0.479 4.662 4.170 0.023 0.000 0.312 267 I C -0.012 176.370 176.117 0.442 0.000 1.073 267 I CA -1.191 60.229 61.300 0.200 0.000 1.016 267 I CB 1.265 39.349 38.000 0.140 0.000 1.227 267 I HN 0.587 nan 8.210 nan 0.000 0.456 268 H N 3.147 122.375 119.070 0.264 0.000 3.223 268 H HA 0.029 4.598 4.556 0.022 0.000 0.287 268 H C 0.348 175.875 175.328 0.331 0.000 0.910 268 H CA 1.279 57.482 56.048 0.259 0.000 1.406 268 H CB 0.046 29.894 29.762 0.145 0.000 1.377 268 H HN 0.621 nan 8.280 nan 0.000 0.556 269 V N 4.809 124.614 119.914 -0.182 0.000 5.691 269 V HA -0.321 3.812 4.120 0.023 0.000 0.288 269 V C 1.399 177.514 176.094 0.034 0.000 0.615 269 V CA 1.531 63.653 62.300 -0.297 0.000 0.619 269 V CB -2.409 29.102 31.823 -0.521 0.000 0.296 269 V HN 1.010 nan 8.190 nan 0.000 0.834 270 W N -0.303 121.144 121.300 0.245 0.000 2.525 270 W HA 0.016 4.682 4.660 0.010 0.000 0.259 270 W C 1.591 178.234 176.519 0.207 0.000 1.253 270 W CA 1.056 58.583 57.345 0.304 0.000 1.262 270 W CB -0.850 28.676 29.460 0.109 0.000 1.122 270 W HN 0.508 nan 8.180 nan 0.000 0.607 271 H N 1.608 120.246 119.070 -0.721 0.000 2.466 271 H HA -0.130 4.437 4.556 0.018 0.000 0.297 271 H C 2.259 177.490 175.328 -0.161 0.000 1.113 271 H CA 2.260 58.028 56.048 -0.467 0.000 1.273 271 H CB -1.007 28.432 29.762 -0.539 0.000 1.371 271 H HN 0.374 nan 8.280 nan 0.000 0.528 272 A N -0.195 122.540 122.820 -0.142 0.000 2.167 272 A HA 0.048 4.382 4.320 0.023 0.000 0.214 272 A C 0.897 178.283 177.584 -0.329 0.000 1.151 272 A CA 0.353 52.226 52.037 -0.273 0.000 0.735 272 A CB -0.453 18.185 19.000 -0.604 0.000 0.802 272 A HN 0.333 nan 8.150 nan 0.000 0.467 273 F N -0.252 119.773 119.950 0.126 0.000 2.668 273 F HA 0.146 4.686 4.527 0.020 0.000 0.297 273 F C 1.704 177.437 175.800 -0.112 0.000 1.124 273 F CA 0.105 58.128 58.000 0.039 0.000 1.353 273 F CB -0.605 38.460 39.000 0.108 0.000 0.992 273 F HN 0.551 nan 8.300 nan 0.000 0.524 274 H N -0.382 118.694 119.070 0.010 0.000 2.431 274 H HA -0.124 4.445 4.556 0.022 0.000 0.297 274 H C -1.131 174.149 175.328 -0.080 0.000 1.115 274 H CA 1.430 57.458 56.048 -0.034 0.000 1.277 274 H CB -2.094 27.622 29.762 -0.077 0.000 1.372 274 H HN 0.114 nan 8.280 nan 0.000 0.516 275 P HA -0.142 nan 4.420 nan 0.000 0.220 275 P C 1.420 178.575 177.300 -0.242 0.000 1.148 275 P CA 1.723 64.515 63.100 -0.514 0.000 0.803 275 P CB 0.073 31.308 31.700 -0.775 0.000 0.782 276 M N -3.014 116.487 119.600 -0.164 0.000 2.347 276 M HA 0.338 4.832 4.480 0.023 0.000 0.302 276 M C -0.423 175.882 176.300 0.008 0.000 1.051 276 M CA -0.083 55.185 55.300 -0.054 0.000 0.988 276 M CB -0.175 32.405 32.600 -0.034 0.000 1.475 276 M HN -0.171 nan 8.290 nan 0.000 0.530 277 L N 2.713 123.963 121.223 0.044 0.000 2.415 277 L HA 0.561 4.914 4.340 0.023 0.000 0.268 277 L C -2.182 174.751 176.870 0.105 0.000 0.984 277 L CA -1.161 53.734 54.840 0.091 0.000 0.853 277 L CB 2.211 44.370 42.059 0.166 0.000 1.215 277 L HN -0.202 nan 8.230 nan 0.000 0.419 278 P HA -0.140 nan 4.420 nan 0.000 0.216 278 P C 0.609 177.991 177.300 0.135 0.000 1.150 278 P CA 1.290 64.445 63.100 0.093 0.000 0.837 278 P CB 0.445 32.188 31.700 0.072 0.000 0.786 279 E N -0.822 119.477 120.200 0.165 0.000 2.204 279 E HA -0.070 4.294 4.350 0.023 0.000 0.194 279 E C 2.217 178.929 176.600 0.188 0.000 0.989 279 E CA 1.250 57.790 56.400 0.234 0.000 0.824 279 E CB -1.288 28.524 29.700 0.187 0.000 0.756 279 E HN 0.234 nan 8.360 nan 0.000 0.477 280 G N 1.010 109.934 108.800 0.207 0.000 2.421 280 G HA2 -0.328 3.646 3.960 0.023 0.000 0.216 280 G HA3 -0.328 3.646 3.960 0.023 0.000 0.216 280 G C 1.570 176.464 174.900 -0.011 0.000 1.171 280 G CA 0.869 46.029 45.100 0.101 0.000 0.775 280 G HN 0.178 nan 8.290 nan 0.000 0.543 281 K N -0.003 120.439 120.400 0.070 0.000 2.062 281 K HA -0.028 4.306 4.320 0.023 0.000 0.205 281 K C 2.814 179.433 176.600 0.032 0.000 1.051 281 K CA 1.191 57.512 56.287 0.057 0.000 0.941 281 K CB -0.032 32.516 32.500 0.081 0.000 0.719 281 K HN 0.431 nan 8.250 nan 0.000 0.440 282 Q N -0.581 119.266 119.800 0.078 0.000 2.245 282 Q HA 0.032 4.385 4.340 0.023 0.000 0.201 282 Q C 1.976 178.054 176.000 0.129 0.000 0.955 282 Q CA 0.929 56.824 55.803 0.154 0.000 0.870 282 Q CB 0.049 28.966 28.738 0.298 0.000 0.945 282 Q HN 0.227 nan 8.270 nan 0.000 0.461 283 A N 1.579 124.300 122.820 -0.164 0.000 1.930 283 A HA -0.126 4.207 4.320 0.023 0.000 0.217 283 A C 2.106 179.629 177.584 -0.102 0.000 1.175 283 A CA 0.934 52.704 52.037 -0.444 0.000 0.627 283 A CB -0.523 17.696 19.000 -1.302 0.000 0.815 283 A HN 0.274 nan 8.150 nan 0.000 0.443 284 I N -0.315 120.167 120.570 -0.148 0.000 2.142 284 I HA -0.217 3.967 4.170 0.023 0.000 0.240 284 I C 2.349 178.489 176.117 0.039 0.000 1.078 284 I CA 1.295 62.582 61.300 -0.022 0.000 1.343 284 I CB -0.747 37.188 38.000 -0.108 0.000 1.046 284 I HN 0.131 nan 8.210 nan 0.000 0.405 285 V N 1.386 121.329 119.914 0.049 0.000 2.370 285 V HA -0.314 3.820 4.120 0.023 0.000 0.252 285 V C 2.605 178.778 176.094 0.132 0.000 1.068 285 V CA 2.381 64.732 62.300 0.084 0.000 1.061 285 V CB -0.881 31.003 31.823 0.101 0.000 0.656 285 V HN 0.451 nan 8.190 nan 0.000 0.455 286 R N -0.166 120.450 120.500 0.193 0.000 2.210 286 R HA 0.034 4.388 4.340 0.023 0.000 0.203 286 R C 1.771 178.214 176.300 0.239 0.000 1.010 286 R CA 1.133 57.394 56.100 0.268 0.000 1.008 286 R CB -0.512 30.042 30.300 0.424 0.000 0.923 286 R HN 0.329 nan 8.270 nan 0.000 0.469 287 V N 0.248 120.265 119.914 0.171 0.000 2.358 287 V HA -0.027 4.107 4.120 0.023 0.000 0.246 287 V C 2.286 178.446 176.094 0.109 0.000 1.047 287 V CA 1.925 64.275 62.300 0.083 0.000 1.035 287 V CB -1.090 30.747 31.823 0.022 0.000 0.658 287 V HN 0.573 nan 8.190 nan 0.000 0.452 288 G N -0.123 108.734 108.800 0.094 0.000 2.476 288 G HA2 -0.279 3.694 3.960 0.023 0.000 0.218 288 G HA3 -0.279 3.694 3.960 0.023 0.000 0.218 288 G C 1.464 176.415 174.900 0.085 0.000 1.164 288 G CA 1.128 46.278 45.100 0.084 0.000 0.768 288 G HN 0.570 nan 8.290 nan 0.000 0.560 289 E N -0.518 119.751 120.200 0.115 0.000 2.077 289 E HA -0.086 4.278 4.350 0.023 0.000 0.193 289 E C 2.051 178.692 176.600 0.069 0.000 0.989 289 E CA 0.787 57.249 56.400 0.103 0.000 0.800 289 E CB -0.268 29.509 29.700 0.129 0.000 0.746 289 E HN 0.455 nan 8.360 nan 0.000 0.452 290 F N 1.695 121.641 119.950 -0.006 0.000 2.095 290 F HA -0.249 4.296 4.527 0.031 0.000 0.298 290 F C 2.209 177.918 175.800 -0.152 0.000 1.104 290 F CA 1.783 59.751 58.000 -0.054 0.000 1.232 290 F CB -0.083 38.884 39.000 -0.055 0.000 0.987 290 F HN -0.032 nan 8.300 nan 0.000 0.475 291 M N -0.842 118.585 119.600 -0.287 0.000 2.254 291 M HA -0.046 4.448 4.480 0.023 0.000 0.265 291 M C 2.208 178.168 176.300 -0.566 0.000 1.066 291 M CA 1.376 56.278 55.300 -0.663 0.000 1.123 291 M CB -0.888 31.240 32.600 -0.786 0.000 1.388 291 M HN 0.041 nan 8.290 nan 0.000 0.425 292 R N 1.026 121.438 120.500 -0.147 0.000 2.073 292 R HA -0.123 4.231 4.340 0.023 0.000 0.234 292 R C 2.302 178.623 176.300 0.035 0.000 1.134 292 R CA 1.829 58.002 56.100 0.123 0.000 0.952 292 R CB -0.361 30.030 30.300 0.152 0.000 0.850 292 R HN 0.531 nan 8.270 nan 0.000 0.433 293 E N 0.168 120.306 120.200 -0.104 0.000 2.070 293 E HA -0.257 4.106 4.350 0.023 0.000 0.197 293 E C 1.885 178.369 176.600 -0.193 0.000 1.004 293 E CA 1.377 57.695 56.400 -0.137 0.000 0.805 293 E CB 0.191 29.771 29.700 -0.199 0.000 0.744 293 E HN 0.210 nan 8.360 nan 0.000 0.451 294 Q N -0.628 118.925 119.800 -0.412 0.000 2.172 294 Q HA -0.127 4.226 4.340 0.023 0.000 0.200 294 Q C 1.825 177.768 176.000 -0.095 0.000 0.964 294 Q CA 0.888 56.469 55.803 -0.370 0.000 0.855 294 Q CB -0.400 27.982 28.738 -0.594 0.000 0.918 294 Q HN 0.488 nan 8.270 nan 0.000 0.444 295 W N 0.514 121.768 121.300 -0.076 0.000 2.388 295 W HA 0.088 4.768 4.660 0.034 0.000 0.294 295 W C 2.089 178.614 176.519 0.009 0.000 1.212 295 W CA 0.940 58.287 57.345 0.003 0.000 1.271 295 W CB -0.940 28.543 29.460 0.038 0.000 1.126 295 W HN 0.137 nan 8.180 nan 0.000 0.535 296 A N 0.171 123.120 122.820 0.214 0.000 2.178 296 A HA 0.234 4.567 4.320 0.023 0.000 0.218 296 A C 1.408 179.043 177.584 0.085 0.000 1.157 296 A CA 1.281 53.392 52.037 0.124 0.000 0.689 296 A CB -0.763 18.287 19.000 0.082 0.000 0.787 296 A HN 0.019 nan 8.150 nan 0.000 0.465 297 A N 0.000 122.866 122.820 0.076 0.000 2.254 297 A HA 0.000 4.334 4.320 0.023 0.000 0.244 297 A CA 0.000 52.065 52.037 0.046 0.000 0.836 297 A CB 0.000 19.007 19.000 0.012 0.000 0.831 297 A HN 0.000 nan 8.150 nan 0.000 0.486