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 3hnp_1_D DATA FIRST_RESID 2 DATA SEQUENCE TLTMGFIGFG KSANRYHLPY LKTRNNIKVK TIFVRQINEE LAAPYEERGV DATA SEQUENCE YFTTDLDELL NDKEIQVVTI CTPAHTHYEL AKKVILAGXS VIVEKPFCDT DATA SEQUENCE VEHAKELLAL GREKGVVVMP YQNRRFDGDF LAVKQVVEQG FLGDIIEIES DATA SEQUENCE HIDYFRPGSI THEAPKEEGS FYSLGIHTMD RMISLFGRPN TVTYDIRNNE DATA SEQUENCE VEGAVDNYFD VGLHYGNQLK IKLKTNHIVA KDYPRFIVHG TNGSFIKYGE DATA SEQUENCE DQQENDLKAG IMPESAGFGE DSPMYYGIAK YRNANGDWIE KQIKTPLGDY DATA SEQUENCE GRFYDAAYDT IVNGAPKLVK DEEAVTNIEI LENGFAAPSP SVYKL 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.799 174.700 0.165 0.000 1.109 2 T CA 0.000 62.205 62.100 0.175 0.000 1.349 2 T CB 0.000 68.931 68.868 0.106 0.000 0.612 3 L N 3.035 124.412 121.223 0.256 0.000 2.559 3 L HA 0.456 4.796 4.340 -0.000 0.000 0.282 3 L C -0.129 176.820 176.870 0.131 0.000 1.232 3 L CA 0.761 55.705 54.840 0.173 0.000 0.885 3 L CB 0.585 42.791 42.059 0.244 0.000 1.131 3 L HN 0.848 nan 8.230 nan 0.000 0.498 4 T N 7.225 121.826 114.554 0.079 0.000 2.779 4 T HA 0.586 4.936 4.350 -0.000 0.000 0.280 4 T C -0.180 174.544 174.700 0.040 0.000 0.987 4 T CA -0.470 61.664 62.100 0.058 0.000 0.966 4 T CB 1.215 70.104 68.868 0.035 0.000 0.933 4 T HN 0.672 nan 8.240 nan 0.000 0.442 5 M N 1.442 121.064 119.600 0.038 0.000 2.719 5 M HA 0.966 5.446 4.480 -0.000 0.000 0.291 5 M C -0.446 175.844 176.300 -0.017 0.000 1.264 5 M CA -0.880 54.413 55.300 -0.012 0.000 0.811 5 M CB 1.937 34.509 32.600 -0.046 0.000 1.756 5 M HN 0.617 nan 8.290 nan 0.000 0.464 6 G N 0.196 108.932 108.800 -0.106 0.000 2.694 6 G HA2 0.789 4.749 3.960 -0.000 0.000 0.290 6 G HA3 0.789 4.749 3.960 -0.000 0.000 0.290 6 G C -2.326 172.455 174.900 -0.198 0.000 1.386 6 G CA -0.654 44.423 45.100 -0.037 0.000 0.872 6 G HN 0.577 nan 8.290 nan 0.000 0.475 7 F N -0.479 119.422 119.950 -0.081 0.000 2.565 7 F HA 0.566 5.093 4.527 -0.000 0.000 0.313 7 F C 0.141 175.937 175.800 -0.007 0.000 1.091 7 F CA -0.724 57.233 58.000 -0.071 0.000 0.915 7 F CB 2.605 41.540 39.000 -0.109 0.000 1.208 7 F HN 0.137 nan 8.300 nan 0.000 0.453 8 I N 3.115 123.790 120.570 0.175 0.000 2.412 8 I HA 0.625 4.795 4.170 -0.000 0.000 0.279 8 I C 0.035 176.259 176.117 0.179 0.000 1.063 8 I CA -0.181 61.256 61.300 0.228 0.000 1.193 8 I CB 0.563 38.674 38.000 0.185 0.000 1.370 8 I HN 0.731 nan 8.210 nan 0.000 0.479 9 G N 4.608 113.489 108.800 0.134 0.000 2.453 9 G HA2 -0.001 3.958 3.960 -0.000 0.000 0.665 9 G HA3 -0.001 3.958 3.960 -0.000 0.000 0.665 9 G C -1.225 173.799 174.900 0.206 0.000 1.411 9 G CA -0.791 44.372 45.100 0.105 0.000 0.889 9 G HN 0.302 nan 8.290 nan 0.000 0.651 10 F N 2.274 122.204 119.950 -0.033 0.000 2.556 10 F HA 0.575 5.101 4.527 -0.000 0.000 0.384 10 F C 0.810 176.618 175.800 0.013 0.000 1.493 10 F CA 0.084 58.074 58.000 -0.018 0.000 1.119 10 F CB 0.337 39.351 39.000 0.024 0.000 1.280 10 F HN 0.891 nan 8.300 nan 0.000 0.525 11 G N 0.809 109.599 108.800 -0.017 0.000 2.606 11 G HA2 0.201 4.161 3.960 -0.000 0.000 0.262 11 G HA3 0.201 4.161 3.960 -0.000 0.000 0.262 11 G C 0.818 175.673 174.900 -0.075 0.000 1.394 11 G CA -0.488 44.581 45.100 -0.052 0.000 1.044 11 G HN 0.156 nan 8.290 nan 0.000 0.553 12 K N -0.426 119.966 120.400 -0.013 0.000 2.059 12 K HA -0.166 4.154 4.320 -0.000 0.000 0.212 12 K C 2.890 179.541 176.600 0.086 0.000 1.050 12 K CA 1.982 58.278 56.287 0.014 0.000 0.927 12 K CB -0.389 32.146 32.500 0.059 0.000 0.714 12 K HN 0.323 nan 8.250 nan 0.000 0.447 13 S N 1.135 116.956 115.700 0.201 0.000 2.351 13 S HA -0.220 4.250 4.470 -0.000 0.000 0.220 13 S C 2.249 177.115 174.600 0.443 0.000 1.035 13 S CA 1.427 59.867 58.200 0.399 0.000 1.031 13 S CB -0.478 62.968 63.200 0.411 0.000 0.928 13 S HN 0.485 nan 8.310 nan 0.000 0.433 14 A N 2.727 125.717 122.820 0.283 0.000 1.883 14 A HA -0.141 4.179 4.320 -0.000 0.000 0.217 14 A C 1.722 179.341 177.584 0.058 0.000 1.186 14 A CA 1.526 53.667 52.037 0.172 0.000 0.624 14 A CB -0.695 18.293 19.000 -0.020 0.000 0.822 14 A HN 0.498 nan 8.150 nan 0.000 0.444 15 N N -1.247 117.407 118.700 -0.078 0.000 2.485 15 N HA 0.031 4.771 4.740 -0.000 0.000 0.199 15 N C 1.234 176.716 175.510 -0.046 0.000 1.236 15 N CA 0.521 53.510 53.050 -0.103 0.000 0.852 15 N CB 0.224 38.567 38.487 -0.240 0.000 1.018 15 N HN 0.663 nan 8.380 nan 0.000 0.457 16 R N -1.092 119.397 120.500 -0.019 0.000 3.350 16 R HA 0.076 4.416 4.340 -0.000 0.000 0.148 16 R C 0.537 176.764 176.300 -0.121 0.000 0.732 16 R CA 0.060 56.051 56.100 -0.182 0.000 1.152 16 R CB 0.136 30.185 30.300 -0.418 0.000 1.613 16 R HN -0.007 nan 8.270 nan 0.000 0.529 17 Y N 0.200 120.690 120.300 0.315 0.000 2.462 17 Y HA 0.304 4.854 4.550 -0.000 0.000 0.261 17 Y C 1.671 177.749 175.900 0.297 0.000 1.146 17 Y CA 0.233 58.555 58.100 0.369 0.000 1.283 17 Y CB 0.351 38.863 38.460 0.086 0.000 1.090 17 Y HN 0.162 nan 8.280 nan 0.000 0.526 18 H N -1.426 117.970 119.070 0.543 0.000 2.302 18 H HA 0.175 4.731 4.556 -0.000 0.000 0.252 18 H C 2.053 177.508 175.328 0.211 0.000 1.017 18 H CA 0.428 56.742 56.048 0.443 0.000 1.404 18 H CB -0.325 29.668 29.762 0.384 0.000 1.394 18 H HN 0.124 nan 8.280 nan 0.000 0.560 19 L N 1.758 123.072 121.223 0.153 0.000 1.971 19 L HA -0.139 4.201 4.340 -0.000 0.000 0.215 19 L C -0.319 176.611 176.870 0.100 0.000 1.072 19 L CA 1.678 56.518 54.840 0.001 0.000 0.758 19 L CB -1.897 40.083 42.059 -0.132 0.000 0.889 19 L HN 0.273 nan 8.230 nan 0.000 0.433 20 P HA -0.227 nan 4.420 nan 0.000 0.217 20 P C 1.258 178.472 177.300 -0.144 0.000 1.148 20 P CA 1.828 64.882 63.100 -0.078 0.000 0.828 20 P CB -0.108 31.459 31.700 -0.222 0.000 0.783 21 Y N -0.281 120.042 120.300 0.037 0.000 2.337 21 Y HA 0.019 4.568 4.550 -0.000 0.000 0.293 21 Y C 2.481 178.395 175.900 0.024 0.000 1.123 21 Y CA 0.749 58.875 58.100 0.043 0.000 1.201 21 Y CB -1.076 37.487 38.460 0.173 0.000 1.011 21 Y HN -0.185 nan 8.280 nan 0.000 0.545 22 L N 0.114 121.424 121.223 0.145 0.000 2.610 22 L HA -0.055 4.285 4.340 -0.000 0.000 0.232 22 L C 2.146 179.046 176.870 0.051 0.000 1.149 22 L CA 0.632 55.502 54.840 0.050 0.000 0.872 22 L CB -0.234 41.808 42.059 -0.028 0.000 0.992 22 L HN 0.111 nan 8.230 nan 0.000 0.447 23 K N 0.279 120.709 120.400 0.050 0.000 2.288 23 K HA -0.105 4.215 4.320 -0.000 0.000 0.201 23 K C 1.859 178.468 176.600 0.015 0.000 1.048 23 K CA 1.572 57.882 56.287 0.038 0.000 0.956 23 K CB 0.199 32.706 32.500 0.012 0.000 0.746 23 K HN 0.347 nan 8.250 nan 0.000 0.461 24 T N -1.927 112.633 114.554 0.010 0.000 3.023 24 T HA 0.213 4.563 4.350 -0.000 0.000 0.253 24 T C 0.451 175.153 174.700 0.004 0.000 1.038 24 T CA -0.531 61.570 62.100 0.002 0.000 0.962 24 T CB 0.197 69.062 68.868 -0.004 0.000 1.018 24 T HN -0.092 nan 8.240 nan 0.000 0.521 25 R N 3.114 123.621 120.500 0.012 0.000 2.429 25 R HA 0.366 4.706 4.340 -0.000 0.000 0.302 25 R C 0.435 176.721 176.300 -0.023 0.000 1.268 25 R CA -0.368 55.723 56.100 -0.014 0.000 1.090 25 R CB -0.196 30.105 30.300 0.001 0.000 1.102 25 R HN 0.396 nan 8.270 nan 0.000 0.522 26 N N 2.073 120.754 118.700 -0.033 0.000 2.039 26 N HA -0.157 4.582 4.740 -0.000 0.000 0.193 26 N C 0.806 176.302 175.510 -0.023 0.000 1.044 26 N CA 1.159 54.199 53.050 -0.018 0.000 0.847 26 N CB -0.003 38.475 38.487 -0.015 0.000 1.030 26 N HN 0.361 nan 8.380 nan 0.000 0.422 27 N N 0.857 119.510 118.700 -0.078 0.000 2.322 27 N HA -0.070 4.669 4.740 -0.000 0.000 0.189 27 N C 0.360 175.881 175.510 0.018 0.000 1.012 27 N CA 0.612 53.620 53.050 -0.070 0.000 0.880 27 N CB -0.127 38.168 38.487 -0.320 0.000 0.967 27 N HN 0.388 nan 8.380 nan 0.000 0.439 28 I N 0.187 120.756 120.570 -0.001 0.000 2.437 28 I HA 0.224 4.394 4.170 -0.000 0.000 0.298 28 I C 0.045 176.204 176.117 0.071 0.000 0.984 28 I CA -0.572 60.775 61.300 0.078 0.000 1.214 28 I CB 1.464 39.509 38.000 0.075 0.000 1.365 28 I HN -0.216 nan 8.210 nan 0.000 0.469 29 K N 4.678 125.130 120.400 0.086 0.000 2.471 29 K HA 0.460 4.780 4.320 -0.000 0.000 0.252 29 K C -1.347 175.303 176.600 0.083 0.000 0.938 29 K CA -0.673 55.659 56.287 0.075 0.000 0.796 29 K CB 2.729 35.268 32.500 0.066 0.000 1.161 29 K HN 0.269 nan 8.250 nan 0.000 0.425 30 V N 5.256 125.223 119.914 0.089 0.000 2.322 30 V HA 0.068 4.188 4.120 -0.000 0.000 0.258 30 V C 0.945 177.073 176.094 0.056 0.000 1.074 30 V CA -0.318 62.045 62.300 0.105 0.000 0.909 30 V CB 0.521 32.403 31.823 0.099 0.000 1.090 30 V HN 0.646 nan 8.190 nan 0.000 0.486 31 K N 1.899 122.328 120.400 0.049 0.000 1.991 31 K HA 0.045 4.365 4.320 -0.000 0.000 0.207 31 K C 1.016 177.634 176.600 0.029 0.000 1.045 31 K CA 1.016 57.325 56.287 0.037 0.000 0.937 31 K CB 0.107 32.622 32.500 0.025 0.000 0.720 31 K HN 0.623 nan 8.250 nan 0.000 0.438 32 T N -0.085 114.476 114.554 0.011 0.000 2.909 32 T HA 0.635 4.985 4.350 -0.000 0.000 0.299 32 T C -1.212 173.415 174.700 -0.122 0.000 1.073 32 T CA -0.746 61.340 62.100 -0.022 0.000 0.999 32 T CB 1.028 69.962 68.868 0.109 0.000 1.098 32 T HN -0.020 nan 8.240 nan 0.000 0.477 33 I N 4.137 124.487 120.570 -0.367 0.000 2.498 33 I HA 0.496 4.666 4.170 -0.000 0.000 0.290 33 I C -1.118 174.857 176.117 -0.235 0.000 1.032 33 I CA -1.013 60.038 61.300 -0.415 0.000 1.073 33 I CB 1.872 39.226 38.000 -1.077 0.000 1.251 33 I HN 0.611 nan 8.210 nan 0.000 0.426 34 F N 8.217 128.074 119.950 -0.155 0.000 2.443 34 F HA 0.789 5.316 4.527 -0.000 0.000 0.335 34 F C -1.011 174.777 175.800 -0.019 0.000 1.104 34 F CA -0.680 57.272 58.000 -0.080 0.000 1.013 34 F CB 1.383 40.362 39.000 -0.036 0.000 1.136 34 F HN 0.160 nan 8.300 nan 0.000 0.470 35 V N 7.567 126.825 119.914 -1.092 0.000 3.048 35 V HA 0.374 4.494 4.120 -0.000 0.000 0.303 35 V C 0.501 176.121 176.094 -0.790 0.000 1.214 35 V CA -0.860 60.941 62.300 -0.832 0.000 0.984 35 V CB 2.209 33.899 31.823 -0.221 0.000 1.054 35 V HN 0.911 nan 8.190 nan 0.000 0.430 36 R N 2.630 122.829 120.500 -0.503 0.000 2.094 36 R HA 0.013 4.353 4.340 -0.000 0.000 0.239 36 R C 0.672 176.904 176.300 -0.114 0.000 1.137 36 R CA 2.009 57.978 56.100 -0.219 0.000 0.943 36 R CB -0.278 29.969 30.300 -0.087 0.000 0.850 36 R HN 0.947 nan 8.270 nan 0.000 0.433 37 Q N 1.037 120.785 119.800 -0.087 0.000 2.285 37 Q HA 0.499 4.839 4.340 -0.000 0.000 0.269 37 Q C -0.782 175.209 176.000 -0.016 0.000 1.030 37 Q CA -0.554 55.227 55.803 -0.035 0.000 0.788 37 Q CB 1.439 30.170 28.738 -0.012 0.000 1.266 37 Q HN 0.207 nan 8.270 nan 0.000 0.438 38 I N 2.175 122.736 120.570 -0.014 0.000 2.371 38 I HA 0.262 4.431 4.170 -0.000 0.000 0.290 38 I C 0.277 176.395 176.117 0.002 0.000 1.028 38 I CA -0.615 60.686 61.300 0.002 0.000 1.345 38 I CB 1.509 39.488 38.000 -0.034 0.000 1.407 38 I HN 0.845 nan 8.210 nan 0.000 0.501 39 N N 4.773 123.497 118.700 0.040 0.000 2.609 39 N HA 0.219 4.959 4.740 -0.000 0.000 0.234 39 N C 0.910 176.408 175.510 -0.020 0.000 1.001 39 N CA 0.119 53.182 53.050 0.022 0.000 0.926 39 N CB 1.090 39.611 38.487 0.056 0.000 1.130 39 N HN 0.637 nan 8.380 nan 0.000 0.510 40 E N 2.208 122.366 120.200 -0.069 0.000 2.147 40 E HA -0.306 4.043 4.350 -0.000 0.000 0.199 40 E C 1.442 177.986 176.600 -0.093 0.000 1.005 40 E CA 1.955 58.284 56.400 -0.118 0.000 0.810 40 E CB -0.920 28.724 29.700 -0.093 0.000 0.736 40 E HN 0.882 nan 8.360 nan 0.000 0.460 41 E N -0.356 119.814 120.200 -0.049 0.000 2.086 41 E HA -0.182 4.168 4.350 -0.000 0.000 0.200 41 E C 2.050 178.632 176.600 -0.029 0.000 1.012 41 E CA 1.729 58.106 56.400 -0.039 0.000 0.812 41 E CB -0.242 29.442 29.700 -0.025 0.000 0.743 41 E HN 0.605 nan 8.360 nan 0.000 0.453 42 L N -0.705 120.531 121.223 0.020 0.000 2.446 42 L HA 0.111 4.451 4.340 -0.000 0.000 0.219 42 L C 2.300 179.285 176.870 0.191 0.000 1.116 42 L CA 0.426 55.333 54.840 0.111 0.000 0.844 42 L CB -0.154 41.987 42.059 0.136 0.000 0.970 42 L HN 0.203 nan 8.230 nan 0.000 0.457 43 A N 0.448 123.215 122.820 -0.087 0.000 1.874 43 A HA -0.048 4.272 4.320 -0.000 0.000 0.214 43 A C 2.584 179.935 177.584 -0.388 0.000 1.189 43 A CA 1.314 52.963 52.037 -0.647 0.000 0.615 43 A CB -0.625 17.798 19.000 -0.962 0.000 0.830 43 A HN 0.307 nan 8.150 nan 0.000 0.443 44 A N 0.868 123.551 122.820 -0.228 0.000 1.894 44 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 44 A C 0.537 178.059 177.584 -0.104 0.000 1.237 44 A CA 2.365 54.319 52.037 -0.139 0.000 0.660 44 A CB -2.039 16.900 19.000 -0.102 0.000 0.835 44 A HN 0.508 nan 8.150 nan 0.000 0.461 45 P HA -0.201 nan 4.420 nan 0.000 0.216 45 P C 0.990 178.156 177.300 -0.222 0.000 1.150 45 P CA 1.709 64.680 63.100 -0.215 0.000 0.843 45 P CB -0.266 31.237 31.700 -0.329 0.000 0.787 46 Y N 0.626 120.951 120.300 0.042 0.000 2.314 46 Y HA 0.002 4.551 4.550 -0.000 0.000 0.294 46 Y C 2.688 178.669 175.900 0.136 0.000 1.119 46 Y CA 0.829 59.009 58.100 0.133 0.000 1.179 46 Y CB -0.977 37.670 38.460 0.313 0.000 1.025 46 Y HN -0.000 nan 8.280 nan 0.000 0.541 47 E N 0.044 120.364 120.200 0.201 0.000 2.118 47 E HA -0.272 4.078 4.350 -0.000 0.000 0.195 47 E C 1.783 178.446 176.600 0.106 0.000 0.992 47 E CA 1.362 57.854 56.400 0.154 0.000 0.804 47 E CB -0.089 29.620 29.700 0.015 0.000 0.741 47 E HN 0.328 nan 8.360 nan 0.000 0.458 48 E N 1.027 121.259 120.200 0.053 0.000 2.396 48 E HA -0.124 4.226 4.350 -0.000 0.000 0.200 48 E C 0.355 176.987 176.600 0.052 0.000 1.023 48 E CA 0.776 57.194 56.400 0.029 0.000 0.857 48 E CB 0.175 29.869 29.700 -0.011 0.000 0.775 48 E HN 0.110 nan 8.360 nan 0.000 0.525 49 R N -1.921 118.637 120.500 0.096 0.000 3.024 49 R HA 0.560 4.900 4.340 -0.000 0.000 0.224 49 R C 0.264 176.640 176.300 0.126 0.000 1.490 49 R CA -0.468 55.696 56.100 0.106 0.000 1.057 49 R CB 0.313 30.695 30.300 0.138 0.000 1.723 49 R HN 0.001 nan 8.270 nan 0.000 0.520 50 G N 0.651 109.521 108.800 0.115 0.000 2.741 50 G HA2 0.388 4.348 3.960 -0.000 0.000 0.301 50 G HA3 0.388 4.348 3.960 -0.000 0.000 0.301 50 G C -1.004 173.971 174.900 0.125 0.000 0.834 50 G CA 0.021 45.185 45.100 0.107 0.000 1.683 50 G HN 0.195 nan 8.290 nan 0.000 0.506 51 V N 3.484 123.499 119.914 0.168 0.000 2.789 51 V HA 0.510 4.630 4.120 -0.000 0.000 0.300 51 V C -2.038 174.199 176.094 0.238 0.000 1.184 51 V CA -1.151 61.241 62.300 0.152 0.000 0.930 51 V CB 1.779 33.688 31.823 0.144 0.000 1.041 51 V HN 0.560 nan 8.190 nan 0.000 0.430 52 Y N 6.907 127.196 120.300 -0.018 0.000 2.328 52 Y HA 0.726 5.276 4.550 -0.000 0.000 0.337 52 Y C -0.956 174.873 175.900 -0.118 0.000 1.008 52 Y CA -1.077 57.037 58.100 0.024 0.000 1.129 52 Y CB 1.447 39.908 38.460 0.002 0.000 1.185 52 Y HN 0.597 nan 8.280 nan 0.000 0.476 53 F N 4.414 124.084 119.950 -0.468 0.000 2.361 53 F HA 0.357 4.884 4.527 -0.000 0.000 0.364 53 F C 0.499 175.955 175.800 -0.573 0.000 1.120 53 F CA -0.430 57.303 58.000 -0.444 0.000 1.102 53 F CB 1.400 40.171 39.000 -0.383 0.000 1.183 53 F HN 0.394 nan 8.300 nan 0.000 0.476 54 T N 0.591 114.991 114.554 -0.257 0.000 2.940 54 T HA 0.307 4.657 4.350 -0.000 0.000 0.288 54 T C 0.653 175.414 174.700 0.101 0.000 1.033 54 T CA -0.278 61.758 62.100 -0.108 0.000 1.033 54 T CB 1.701 70.619 68.868 0.084 0.000 1.079 54 T HN 0.625 nan 8.240 nan 0.000 0.496 55 T N 1.319 115.959 114.554 0.144 0.000 3.044 55 T HA 0.265 4.615 4.350 -0.000 0.000 0.260 55 T C -0.292 174.662 174.700 0.422 0.000 1.019 55 T CA -0.230 61.998 62.100 0.214 0.000 0.921 55 T CB -0.275 68.644 68.868 0.084 0.000 1.053 55 T HN 0.624 nan 8.240 nan 0.000 0.533 56 D N 1.138 121.723 120.400 0.307 0.000 2.440 56 D HA 0.306 4.946 4.640 -0.000 0.000 0.239 56 D C 1.098 177.294 176.300 -0.173 0.000 1.084 56 D CA -0.637 53.426 54.000 0.105 0.000 0.843 56 D CB 1.076 41.913 40.800 0.062 0.000 1.097 56 D HN -0.034 nan 8.370 nan 0.000 0.531 57 L N 3.948 124.776 121.223 -0.658 0.000 2.021 57 L HA -0.193 4.147 4.340 -0.000 0.000 0.215 57 L C 1.324 177.928 176.870 -0.443 0.000 1.074 57 L CA 2.013 56.224 54.840 -1.048 0.000 0.760 57 L CB -0.453 41.043 42.059 -0.938 0.000 0.889 57 L HN 0.571 nan 8.230 nan 0.000 0.433 58 D N -0.815 119.432 120.400 -0.256 0.000 2.158 58 D HA -0.269 4.371 4.640 -0.000 0.000 0.197 58 D C 1.953 178.195 176.300 -0.097 0.000 0.995 58 D CA 1.477 55.389 54.000 -0.146 0.000 0.846 58 D CB 0.022 40.766 40.800 -0.094 0.000 0.941 58 D HN 0.520 nan 8.370 nan 0.000 0.456 59 E N 0.791 120.954 120.200 -0.062 0.000 2.114 59 E HA -0.202 4.147 4.350 -0.000 0.000 0.199 59 E C 1.958 178.556 176.600 -0.003 0.000 1.008 59 E CA 0.811 57.217 56.400 0.010 0.000 0.810 59 E CB -0.269 29.498 29.700 0.111 0.000 0.739 59 E HN 0.233 nan 8.360 nan 0.000 0.456 60 L N -0.425 120.774 121.223 -0.040 0.000 2.022 60 L HA -0.040 4.300 4.340 -0.000 0.000 0.204 60 L C 2.038 178.872 176.870 -0.060 0.000 1.076 60 L CA 1.413 56.232 54.840 -0.035 0.000 0.749 60 L CB -0.827 41.207 42.059 -0.042 0.000 0.903 60 L HN 0.191 nan 8.230 nan 0.000 0.439 61 L N 0.462 121.626 121.223 -0.098 0.000 2.043 61 L HA -0.221 4.119 4.340 -0.000 0.000 0.212 61 L C 1.480 178.309 176.870 -0.068 0.000 1.075 61 L CA 1.509 56.296 54.840 -0.089 0.000 0.752 61 L CB -1.894 40.098 42.059 -0.112 0.000 0.891 61 L HN 0.477 nan 8.230 nan 0.000 0.432 62 N N 0.525 119.186 118.700 -0.064 0.000 2.441 62 N HA -0.013 4.727 4.740 -0.000 0.000 0.225 62 N C 0.224 175.709 175.510 -0.042 0.000 1.208 62 N CA 0.185 53.205 53.050 -0.050 0.000 0.847 62 N CB 0.038 38.496 38.487 -0.048 0.000 1.121 62 N HN 0.353 nan 8.380 nan 0.000 0.479 63 D N 0.171 120.547 120.400 -0.041 0.000 2.332 63 D HA 0.231 4.871 4.640 -0.000 0.000 0.252 63 D C 0.880 177.160 176.300 -0.033 0.000 1.050 63 D CA -0.287 53.691 54.000 -0.037 0.000 0.970 63 D CB 1.659 42.440 40.800 -0.033 0.000 1.141 63 D HN -0.153 nan 8.370 nan 0.000 0.485 64 K N 0.565 120.947 120.400 -0.031 0.000 2.350 64 K HA 0.020 4.340 4.320 -0.000 0.000 0.196 64 K C 1.243 177.830 176.600 -0.021 0.000 1.084 64 K CA 0.163 56.434 56.287 -0.026 0.000 0.967 64 K CB 0.592 33.077 32.500 -0.025 0.000 0.950 64 K HN 0.457 nan 8.250 nan 0.000 0.512 65 E N 0.725 120.913 120.200 -0.020 0.000 2.447 65 E HA 0.044 4.393 4.350 -0.000 0.000 0.195 65 E C 0.015 176.610 176.600 -0.009 0.000 1.028 65 E CA -0.045 56.348 56.400 -0.012 0.000 0.876 65 E CB 0.527 30.221 29.700 -0.009 0.000 0.885 65 E HN -0.029 nan 8.360 nan 0.000 0.500 66 I N 3.085 123.646 120.570 -0.015 0.000 2.460 66 I HA -0.054 4.116 4.170 -0.000 0.000 0.297 66 I C 0.997 177.102 176.117 -0.020 0.000 1.139 66 I CA 0.802 62.092 61.300 -0.016 0.000 1.340 66 I CB 0.382 38.368 38.000 -0.023 0.000 1.444 66 I HN 0.250 nan 8.210 nan 0.000 0.557 67 Q N 4.417 124.210 119.800 -0.012 0.000 2.212 67 Q HA 0.104 4.444 4.340 -0.000 0.000 0.199 67 Q C 0.538 176.527 176.000 -0.018 0.000 0.950 67 Q CA 0.732 56.526 55.803 -0.014 0.000 0.863 67 Q CB 0.660 29.394 28.738 -0.007 0.000 0.944 67 Q HN 0.526 nan 8.270 nan 0.000 0.465 68 V N -0.104 119.797 119.914 -0.021 0.000 2.971 68 V HA 0.632 4.752 4.120 -0.000 0.000 0.309 68 V C -1.760 174.284 176.094 -0.084 0.000 1.130 68 V CA -0.903 61.377 62.300 -0.033 0.000 0.964 68 V CB 2.363 34.186 31.823 0.001 0.000 1.029 68 V HN -0.062 nan 8.190 nan 0.000 0.427 69 V N 4.782 124.629 119.914 -0.111 0.000 2.876 69 V HA 0.749 4.869 4.120 -0.000 0.000 0.312 69 V C -0.224 175.727 176.094 -0.239 0.000 1.085 69 V CA -0.025 62.158 62.300 -0.194 0.000 0.945 69 V CB 2.748 34.496 31.823 -0.125 0.000 1.017 69 V HN 1.053 nan 8.190 nan 0.000 0.428 70 T N 7.363 121.655 114.554 -0.437 0.000 2.758 70 T HA 0.548 4.898 4.350 -0.000 0.000 0.285 70 T C -0.171 174.392 174.700 -0.227 0.000 0.981 70 T CA -0.000 61.864 62.100 -0.394 0.000 0.965 70 T CB 0.593 69.060 68.868 -0.668 0.000 0.927 70 T HN 0.500 nan 8.240 nan 0.000 0.448 71 I N 3.105 123.591 120.570 -0.140 0.000 2.308 71 I HA 0.187 4.357 4.170 -0.000 0.000 0.293 71 I C 0.553 176.666 176.117 -0.005 0.000 1.078 71 I CA -0.366 60.907 61.300 -0.045 0.000 1.292 71 I CB 0.378 38.346 38.000 -0.054 0.000 1.423 71 I HN 0.764 nan 8.210 nan 0.000 0.493 72 C N 2.898 122.242 119.300 0.074 0.000 3.104 72 C HA 0.134 4.594 4.460 -0.000 0.000 0.284 72 C C 1.425 176.527 174.990 0.186 0.000 1.326 72 C CA -0.241 58.858 59.018 0.135 0.000 1.725 72 C CB -0.632 27.172 27.740 0.106 0.000 2.156 72 C HN 0.764 nan 8.230 nan 0.000 0.638 73 T N 3.482 118.135 114.554 0.164 0.000 2.802 73 T HA 0.188 4.538 4.350 -0.000 0.000 0.305 73 T C -2.216 172.457 174.700 -0.045 0.000 1.053 73 T CA -0.487 61.649 62.100 0.061 0.000 1.058 73 T CB 0.464 69.351 68.868 0.031 0.000 0.988 73 T HN 0.165 nan 8.240 nan 0.000 0.539 74 P HA 0.025 nan 4.420 nan 0.000 0.267 74 P C 0.211 177.095 177.300 -0.694 0.000 1.195 74 P CA 0.077 63.008 63.100 -0.281 0.000 0.773 74 P CB 0.290 31.877 31.700 -0.188 0.000 0.837 75 A N 2.783 125.250 122.820 -0.588 0.000 1.978 75 A HA -0.220 4.100 4.320 -0.000 0.000 0.220 75 A C 1.701 179.047 177.584 -0.396 0.000 1.170 75 A CA 2.003 53.628 52.037 -0.688 0.000 0.636 75 A CB -1.828 17.099 19.000 -0.121 0.000 0.810 75 A HN 0.823 nan 8.150 nan 0.000 0.448 76 H N -0.695 118.244 119.070 -0.219 0.000 2.566 76 H HA 0.172 4.728 4.556 -0.000 0.000 0.277 76 H C 0.794 176.064 175.328 -0.097 0.000 1.046 76 H CA 1.391 57.366 56.048 -0.122 0.000 1.172 76 H CB -0.639 29.072 29.762 -0.085 0.000 1.319 76 H HN 0.360 nan 8.280 nan 0.000 0.621 77 T N -5.834 108.492 114.554 -0.379 0.000 3.252 77 T HA 0.079 4.429 4.350 -0.000 0.000 0.295 77 T C 1.022 175.663 174.700 -0.098 0.000 0.897 77 T CA -0.242 61.720 62.100 -0.230 0.000 0.905 77 T CB -0.692 67.982 68.868 -0.324 0.000 1.202 77 T HN 0.539 nan 8.240 nan 0.000 0.592 78 H N -0.139 118.879 119.070 -0.086 0.000 2.321 78 H HA -0.036 4.520 4.556 -0.000 0.000 0.300 78 H C 1.992 177.254 175.328 -0.109 0.000 1.087 78 H CA 1.829 57.822 56.048 -0.092 0.000 1.319 78 H CB -0.080 29.641 29.762 -0.069 0.000 1.379 78 H HN 0.336 nan 8.280 nan 0.000 0.501 79 Y N 1.626 121.891 120.300 -0.058 0.000 2.036 79 Y HA -0.317 4.233 4.550 -0.000 0.000 0.273 79 Y C 2.661 178.465 175.900 -0.159 0.000 1.135 79 Y CA 2.277 60.278 58.100 -0.166 0.000 1.106 79 Y CB -0.981 37.334 38.460 -0.242 0.000 0.976 79 Y HN 0.328 nan 8.280 nan 0.000 0.483 80 E N 1.017 120.928 120.200 -0.482 0.000 2.048 80 E HA -0.240 4.110 4.350 -0.000 0.000 0.202 80 E C 2.303 178.702 176.600 -0.335 0.000 1.021 80 E CA 2.239 58.334 56.400 -0.508 0.000 0.825 80 E CB -1.401 28.168 29.700 -0.218 0.000 0.756 80 E HN 0.646 nan 8.360 nan 0.000 0.454 81 L N -0.092 121.015 121.223 -0.193 0.000 2.081 81 L HA -0.158 4.182 4.340 -0.000 0.000 0.212 81 L C 3.148 179.922 176.870 -0.159 0.000 1.080 81 L CA 1.174 55.932 54.840 -0.137 0.000 0.754 81 L CB -0.557 41.466 42.059 -0.060 0.000 0.893 81 L HN 0.503 nan 8.230 nan 0.000 0.433 82 A N 0.224 122.925 122.820 -0.198 0.000 1.892 82 A HA -0.269 4.051 4.320 -0.000 0.000 0.218 82 A C 2.338 179.806 177.584 -0.192 0.000 1.188 82 A CA 2.000 53.912 52.037 -0.208 0.000 0.631 82 A CB -0.430 18.401 19.000 -0.283 0.000 0.822 82 A HN 0.343 nan 8.150 nan 0.000 0.447 83 K N -0.317 119.929 120.400 -0.256 0.000 2.044 83 K HA -0.184 4.135 4.320 -0.000 0.000 0.210 83 K C 2.155 178.665 176.600 -0.149 0.000 1.049 83 K CA 1.606 57.765 56.287 -0.212 0.000 0.927 83 K CB -0.207 32.119 32.500 -0.289 0.000 0.713 83 K HN 0.371 nan 8.250 nan 0.000 0.443 84 K N 0.641 120.950 120.400 -0.152 0.000 2.015 84 K HA -0.192 4.128 4.320 -0.000 0.000 0.216 84 K C 2.179 178.718 176.600 -0.101 0.000 1.052 84 K CA 1.722 57.936 56.287 -0.122 0.000 0.937 84 K CB -0.787 31.636 32.500 -0.128 0.000 0.719 84 K HN 0.106 nan 8.250 nan 0.000 0.446 85 V N 1.781 121.636 119.914 -0.099 0.000 2.626 85 V HA -0.180 3.940 4.120 -0.000 0.000 0.252 85 V C 2.073 178.128 176.094 -0.065 0.000 1.067 85 V CA 1.191 63.443 62.300 -0.080 0.000 1.081 85 V CB -0.287 31.489 31.823 -0.078 0.000 0.686 85 V HN 0.202 nan 8.190 nan 0.000 0.468 86 I N 0.160 120.688 120.570 -0.070 0.000 2.202 86 I HA -0.096 4.074 4.170 -0.000 0.000 0.242 86 I C 1.627 177.717 176.117 -0.045 0.000 1.091 86 I CA 1.300 62.570 61.300 -0.050 0.000 1.368 86 I CB -0.990 36.978 38.000 -0.054 0.000 1.058 86 I HN 0.317 nan 8.210 nan 0.000 0.410 87 L N 0.910 122.099 121.223 -0.057 0.000 2.974 87 L HA 0.208 4.548 4.340 -0.000 0.000 0.250 87 L C 0.455 177.297 176.870 -0.046 0.000 1.376 87 L CA 0.279 55.090 54.840 -0.049 0.000 1.170 87 L CB -1.321 40.704 42.059 -0.057 0.000 1.577 87 L HN 0.247 nan 8.230 nan 0.000 0.429 88 A N -1.852 120.943 122.820 -0.042 0.000 4.056 88 A HA 0.688 5.008 4.320 -0.000 0.000 0.277 88 A C 0.325 177.889 177.584 -0.033 0.000 1.037 88 A CA -0.167 51.846 52.037 -0.039 0.000 0.572 88 A CB -0.675 18.296 19.000 -0.048 0.000 1.685 88 A HN 0.183 nan 8.150 nan 0.000 0.799 92 V N 3.343 123.270 119.914 0.022 0.000 2.656 92 V HA 0.639 4.759 4.120 -0.000 0.000 0.307 92 V C -0.808 175.330 176.094 0.073 0.000 1.051 92 V CA -0.609 61.702 62.300 0.019 0.000 0.893 92 V CB 1.849 33.678 31.823 0.009 0.000 0.999 92 V HN 0.863 nan 8.190 nan 0.000 0.426 93 I N 4.276 124.869 120.570 0.040 0.000 2.466 93 I HA 0.392 4.562 4.170 -0.000 0.000 0.279 93 I C -0.604 175.525 176.117 0.020 0.000 1.033 93 I CA -0.577 60.778 61.300 0.092 0.000 1.123 93 I CB 1.781 39.823 38.000 0.070 0.000 1.237 93 I HN 0.324 nan 8.210 nan 0.000 0.460 94 V N 5.210 125.185 119.914 0.101 0.000 2.567 94 V HA 0.287 4.407 4.120 -0.000 0.000 0.289 94 V C 0.332 176.418 176.094 -0.013 0.000 1.049 94 V CA -0.614 61.663 62.300 -0.040 0.000 0.969 94 V CB 1.765 33.502 31.823 -0.143 0.000 0.995 94 V HN 0.673 nan 8.190 nan 0.000 0.471 95 E N 3.085 123.190 120.200 -0.158 0.000 2.277 95 E HA 0.225 4.575 4.350 -0.000 0.000 0.274 95 E C 0.087 176.629 176.600 -0.097 0.000 1.022 95 E CA -0.791 55.596 56.400 -0.020 0.000 0.853 95 E CB 0.892 30.633 29.700 0.068 0.000 1.086 95 E HN 0.646 nan 8.360 nan 0.000 0.397 96 K N 4.867 125.278 120.400 0.018 0.000 2.548 96 K HA -0.033 4.287 4.320 -0.000 0.000 0.277 96 K C -2.291 174.399 176.600 0.150 0.000 1.001 96 K CA -0.394 55.892 56.287 -0.001 0.000 1.102 96 K CB 0.246 32.688 32.500 -0.097 0.000 0.848 96 K HN 0.265 nan 8.250 nan 0.000 0.487 97 P HA 0.067 nan 4.420 nan 0.000 0.301 97 P C 0.219 177.616 177.300 0.161 0.000 1.337 97 P CA -0.692 62.498 63.100 0.150 0.000 0.889 97 P CB 0.860 32.722 31.700 0.270 0.000 1.050 98 F N 3.041 122.960 119.950 -0.053 0.000 2.034 98 F HA -0.246 4.280 4.527 -0.000 0.000 0.298 98 F C 1.129 176.967 175.800 0.064 0.000 1.193 98 F CA 1.984 59.959 58.000 -0.042 0.000 1.208 98 F CB -0.554 38.425 39.000 -0.036 0.000 0.945 98 F HN 0.295 nan 8.300 nan 0.000 0.521 99 C N -0.221 119.242 119.300 0.271 0.000 2.967 99 C HA 0.284 4.744 4.460 -0.000 0.000 0.372 99 C C 1.095 176.231 174.990 0.245 0.000 1.455 99 C CA -0.083 59.052 59.018 0.195 0.000 1.638 99 C CB 1.308 29.192 27.740 0.240 0.000 2.096 99 C HN 0.658 nan 8.230 nan 0.000 0.466 100 D N -0.183 120.333 120.400 0.194 0.000 2.380 100 D HA 0.009 4.649 4.640 -0.000 0.000 0.212 100 D C 0.369 176.776 176.300 0.178 0.000 1.021 100 D CA 0.692 54.814 54.000 0.203 0.000 0.884 100 D CB 0.023 40.853 40.800 0.050 0.000 1.001 100 D HN 0.684 nan 8.370 nan 0.000 0.506 101 T N -2.333 112.294 114.554 0.122 0.000 2.893 101 T HA 0.344 4.694 4.350 -0.000 0.000 0.291 101 T C 0.870 175.592 174.700 0.036 0.000 1.028 101 T CA -0.571 61.548 62.100 0.032 0.000 0.995 101 T CB 2.355 71.148 68.868 -0.124 0.000 1.051 101 T HN -0.171 nan 8.240 nan 0.000 0.470 102 V N 1.361 121.287 119.914 0.020 0.000 2.688 102 V HA -0.122 3.998 4.120 -0.000 0.000 0.256 102 V C 2.019 178.126 176.094 0.021 0.000 1.084 102 V CA 2.081 64.401 62.300 0.033 0.000 1.103 102 V CB -0.888 30.950 31.823 0.026 0.000 0.688 102 V HN 0.974 nan 8.190 nan 0.000 0.480 103 E N -0.994 119.174 120.200 -0.052 0.000 2.008 103 E HA -0.156 4.194 4.350 -0.000 0.000 0.191 103 E C 2.269 178.854 176.600 -0.025 0.000 0.986 103 E CA 1.391 57.737 56.400 -0.090 0.000 0.807 103 E CB -0.289 29.274 29.700 -0.228 0.000 0.766 103 E HN 0.658 nan 8.360 nan 0.000 0.450 104 H N 0.235 119.291 119.070 -0.023 0.000 2.390 104 H HA -0.104 4.452 4.556 -0.000 0.000 0.298 104 H C 2.003 177.415 175.328 0.140 0.000 1.106 104 H CA 1.446 57.492 56.048 -0.004 0.000 1.297 104 H CB -0.477 29.102 29.762 -0.306 0.000 1.375 104 H HN 0.233 nan 8.280 nan 0.000 0.509 105 A N 1.300 124.277 122.820 0.262 0.000 1.898 105 A HA -0.134 4.186 4.320 -0.000 0.000 0.216 105 A C 2.417 180.151 177.584 0.251 0.000 1.181 105 A CA 1.237 53.472 52.037 0.329 0.000 0.620 105 A CB -0.130 19.034 19.000 0.272 0.000 0.819 105 A HN 0.117 nan 8.150 nan 0.000 0.442 106 K N -0.123 120.368 120.400 0.151 0.000 2.057 106 K HA -0.160 4.160 4.320 -0.000 0.000 0.207 106 K C 1.997 178.671 176.600 0.123 0.000 1.049 106 K CA 1.604 57.955 56.287 0.107 0.000 0.931 106 K CB -0.363 32.175 32.500 0.063 0.000 0.714 106 K HN 0.787 nan 8.250 nan 0.000 0.440 107 E N 0.837 121.125 120.200 0.146 0.000 2.005 107 E HA -0.195 4.155 4.350 -0.000 0.000 0.198 107 E C 2.182 178.876 176.600 0.156 0.000 1.010 107 E CA 1.369 57.861 56.400 0.153 0.000 0.825 107 E CB -0.252 29.577 29.700 0.215 0.000 0.769 107 E HN 0.140 nan 8.360 nan 0.000 0.456 108 L N 0.830 122.172 121.223 0.199 0.000 2.051 108 L HA -0.247 4.093 4.340 -0.000 0.000 0.214 108 L C 2.857 179.830 176.870 0.171 0.000 1.076 108 L CA 1.239 56.172 54.840 0.155 0.000 0.758 108 L CB -0.546 41.590 42.059 0.129 0.000 0.890 108 L HN 0.393 nan 8.230 nan 0.000 0.433 109 L N -0.516 120.839 121.223 0.220 0.000 1.994 109 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 109 L C 2.683 179.612 176.870 0.098 0.000 1.071 109 L CA 1.722 56.663 54.840 0.170 0.000 0.745 109 L CB -0.246 41.891 42.059 0.130 0.000 0.892 109 L HN 0.249 nan 8.230 nan 0.000 0.431 110 A N -0.508 122.362 122.820 0.083 0.000 1.874 110 A HA -0.171 4.149 4.320 -0.000 0.000 0.214 110 A C 2.149 179.763 177.584 0.049 0.000 1.189 110 A CA 1.240 53.310 52.037 0.055 0.000 0.615 110 A CB -0.867 18.161 19.000 0.048 0.000 0.830 110 A HN 0.492 nan 8.150 nan 0.000 0.443 111 L N -0.135 121.123 121.223 0.058 0.000 2.551 111 L HA -0.107 4.233 4.340 -0.000 0.000 0.230 111 L C 1.974 178.863 176.870 0.032 0.000 1.163 111 L CA 1.109 55.975 54.840 0.043 0.000 0.826 111 L CB -0.129 41.959 42.059 0.049 0.000 0.943 111 L HN 0.404 nan 8.230 nan 0.000 0.452 112 G N -0.703 108.122 108.800 0.042 0.000 2.662 112 G HA2 -0.096 3.864 3.960 -0.000 0.000 0.212 112 G HA3 -0.096 3.864 3.960 -0.000 0.000 0.212 112 G C 1.588 176.502 174.900 0.023 0.000 1.141 112 G CA 0.205 45.324 45.100 0.033 0.000 0.797 112 G HN 0.483 nan 8.290 nan 0.000 0.531 113 R N 1.367 121.882 120.500 0.024 0.000 2.240 113 R HA 0.076 4.416 4.340 -0.000 0.000 0.203 113 R C 1.663 177.968 176.300 0.009 0.000 1.011 113 R CA 1.256 57.364 56.100 0.014 0.000 1.007 113 R CB -0.394 29.914 30.300 0.014 0.000 0.911 113 R HN 0.500 nan 8.270 nan 0.000 0.468 114 E N 0.747 120.954 120.200 0.011 0.000 2.494 114 E HA 0.036 4.386 4.350 -0.000 0.000 0.193 114 E C 1.014 177.615 176.600 0.002 0.000 1.074 114 E CA 0.109 56.513 56.400 0.007 0.000 0.867 114 E CB 0.356 30.062 29.700 0.010 0.000 0.924 114 E HN 0.083 nan 8.360 nan 0.000 0.502 115 K N -0.229 120.172 120.400 0.001 0.000 2.474 115 K HA 0.159 4.479 4.320 -0.000 0.000 0.202 115 K C 0.867 177.463 176.600 -0.007 0.000 1.248 115 K CA 0.713 56.997 56.287 -0.005 0.000 0.946 115 K CB 1.451 33.947 32.500 -0.007 0.000 1.102 115 K HN 0.260 nan 8.250 nan 0.000 0.541 116 G N 2.201 110.998 108.800 -0.004 0.000 2.164 116 G HA2 -0.195 3.764 3.960 -0.000 0.000 0.212 116 G HA3 -0.195 3.764 3.960 -0.000 0.000 0.212 116 G C -0.123 174.771 174.900 -0.009 0.000 1.031 116 G CA 0.253 45.348 45.100 -0.007 0.000 0.730 116 G HN 0.192 nan 8.290 nan 0.000 0.501 117 V N -3.046 116.865 119.914 -0.004 0.000 2.876 117 V HA 0.893 5.012 4.120 -0.000 0.000 0.312 117 V C 0.513 176.611 176.094 0.006 0.000 1.085 117 V CA -1.357 60.941 62.300 -0.003 0.000 0.945 117 V CB 2.147 33.968 31.823 -0.004 0.000 1.017 117 V HN 0.621 nan 8.190 nan 0.000 0.428 118 V N 3.080 122.997 119.914 0.006 0.000 2.686 118 V HA 0.404 4.523 4.120 -0.000 0.000 0.295 118 V C 0.182 176.302 176.094 0.043 0.000 1.055 118 V CA -0.067 62.241 62.300 0.014 0.000 1.050 118 V CB 1.393 33.217 31.823 0.001 0.000 0.984 118 V HN 0.793 nan 8.190 nan 0.000 0.482 119 V N 6.160 126.113 119.914 0.064 0.000 2.467 119 V HA 0.360 4.480 4.120 -0.000 0.000 0.260 119 V C -0.210 175.968 176.094 0.140 0.000 0.963 119 V CA -0.293 62.088 62.300 0.134 0.000 0.856 119 V CB 0.655 32.582 31.823 0.172 0.000 1.087 119 V HN 0.929 nan 8.190 nan 0.000 0.467 120 M N 3.106 122.782 119.600 0.126 0.000 2.508 120 M HA 0.833 5.313 4.480 -0.000 0.000 0.327 120 M C -2.839 173.563 176.300 0.170 0.000 1.160 120 M CA -1.889 53.446 55.300 0.058 0.000 0.980 120 M CB 2.763 35.390 32.600 0.044 0.000 1.693 120 M HN 0.129 nan 8.290 nan 0.000 0.452 121 P HA 0.044 nan 4.420 nan 0.000 0.275 121 P C -1.665 175.746 177.300 0.185 0.000 1.266 121 P CA 0.018 63.183 63.100 0.109 0.000 0.793 121 P CB 0.429 32.008 31.700 -0.201 0.000 1.074 122 Y N 0.974 121.195 120.300 -0.132 0.000 2.518 122 Y HA 0.179 4.729 4.550 -0.000 0.000 0.344 122 Y C 0.152 175.745 175.900 -0.512 0.000 0.982 122 Y CA -0.098 57.688 58.100 -0.523 0.000 1.234 122 Y CB 0.243 38.483 38.460 -0.367 0.000 1.114 122 Y HN 0.148 nan 8.280 nan 0.000 0.515 123 Q N 5.648 124.956 119.800 -0.820 0.000 2.788 123 Q HA 0.116 4.456 4.340 -0.000 0.000 0.278 123 Q C 0.784 176.408 176.000 -0.626 0.000 1.126 123 Q CA -0.247 55.252 55.803 -0.507 0.000 1.017 123 Q CB 0.172 28.793 28.738 -0.195 0.000 1.219 123 Q HN 0.856 nan 8.270 nan 0.000 0.503 124 N N 0.271 118.364 118.700 -1.012 0.000 2.270 124 N HA -0.145 4.595 4.740 -0.000 0.000 0.181 124 N C 0.837 176.130 175.510 -0.363 0.000 1.016 124 N CA 0.545 53.130 53.050 -0.775 0.000 0.870 124 N CB 0.094 37.846 38.487 -1.226 0.000 0.979 124 N HN 0.208 nan 8.380 nan 0.000 0.431 125 R N 0.606 120.862 120.500 -0.408 0.000 2.340 125 R HA 0.126 4.466 4.340 -0.000 0.000 0.215 125 R C 1.486 177.664 176.300 -0.203 0.000 1.017 125 R CA -0.019 55.959 56.100 -0.204 0.000 1.111 125 R CB -0.100 30.007 30.300 -0.321 0.000 1.049 125 R HN 0.268 nan 8.270 nan 0.000 0.490 126 R N -0.013 120.275 120.500 -0.353 0.000 2.334 126 R HA 0.048 4.388 4.340 -0.000 0.000 0.220 126 R C -0.225 175.716 176.300 -0.597 0.000 0.917 126 R CA 0.370 56.079 56.100 -0.651 0.000 1.073 126 R CB 0.419 30.295 30.300 -0.707 0.000 1.056 126 R HN 0.081 nan 8.270 nan 0.000 0.506 127 F N -0.180 119.865 119.950 0.158 0.000 2.791 127 F HA 0.314 4.841 4.527 -0.000 0.000 0.316 127 F C -0.420 175.541 175.800 0.268 0.000 1.134 127 F CA -1.019 57.125 58.000 0.240 0.000 1.222 127 F CB 0.493 39.633 39.000 0.234 0.000 1.034 127 F HN -0.190 nan 8.300 nan 0.000 0.516 128 D N 0.099 120.732 120.400 0.389 0.000 2.350 128 D HA 0.201 4.841 4.640 -0.000 0.000 0.249 128 D C 1.530 177.990 176.300 0.267 0.000 1.119 128 D CA 0.339 54.532 54.000 0.322 0.000 0.886 128 D CB 1.778 42.764 40.800 0.309 0.000 1.195 128 D HN 0.309 nan 8.370 nan 0.000 0.437 129 G N 2.347 111.253 108.800 0.176 0.000 2.440 129 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.218 129 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.218 129 G C 1.090 176.062 174.900 0.120 0.000 1.154 129 G CA 0.892 46.069 45.100 0.129 0.000 0.767 129 G HN 0.607 nan 8.290 nan 0.000 0.552 130 D N 0.582 121.090 120.400 0.180 0.000 2.149 130 D HA -0.178 4.462 4.640 -0.000 0.000 0.198 130 D C 2.128 178.448 176.300 0.034 0.000 0.990 130 D CA 0.887 55.010 54.000 0.205 0.000 0.839 130 D CB -0.699 40.323 40.800 0.370 0.000 0.948 130 D HN 0.396 nan 8.370 nan 0.000 0.460 131 F N 1.468 121.411 119.950 -0.013 0.000 2.187 131 F HA 0.093 4.620 4.527 -0.000 0.000 0.295 131 F C 2.190 177.858 175.800 -0.221 0.000 1.091 131 F CA 0.583 58.438 58.000 -0.242 0.000 1.308 131 F CB -0.270 38.719 39.000 -0.018 0.000 1.030 131 F HN -0.179 nan 8.300 nan 0.000 0.487 132 L N 0.117 121.198 121.223 -0.237 0.000 2.265 132 L HA -0.178 4.161 4.340 -0.000 0.000 0.215 132 L C 2.652 179.312 176.870 -0.349 0.000 1.117 132 L CA 0.881 55.538 54.840 -0.305 0.000 0.782 132 L CB -1.163 40.882 42.059 -0.023 0.000 0.914 132 L HN 0.325 nan 8.230 nan 0.000 0.441 133 A N 0.274 122.928 122.820 -0.278 0.000 1.843 133 A HA -0.140 4.180 4.320 -0.000 0.000 0.213 133 A C 2.346 179.685 177.584 -0.410 0.000 1.202 133 A CA 1.518 53.423 52.037 -0.220 0.000 0.607 133 A CB -0.927 18.089 19.000 0.026 0.000 0.847 133 A HN 0.239 nan 8.150 nan 0.000 0.445 134 V N -0.466 119.172 119.914 -0.462 0.000 2.469 134 V HA -0.259 3.861 4.120 -0.000 0.000 0.251 134 V C 2.174 177.913 176.094 -0.592 0.000 1.064 134 V CA 2.826 64.818 62.300 -0.513 0.000 1.066 134 V CB -0.899 30.575 31.823 -0.582 0.000 0.667 134 V HN 0.597 nan 8.190 nan 0.000 0.461 135 K N 0.021 119.958 120.400 -0.771 0.000 2.057 135 K HA -0.238 4.082 4.320 -0.000 0.000 0.206 135 K C 2.461 178.777 176.600 -0.475 0.000 1.050 135 K CA 1.923 57.783 56.287 -0.713 0.000 0.935 135 K CB -0.332 31.581 32.500 -0.978 0.000 0.715 135 K HN 0.701 nan 8.250 nan 0.000 0.439 136 Q N 0.191 119.734 119.800 -0.427 0.000 2.167 136 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 136 Q C 1.838 177.625 176.000 -0.354 0.000 0.970 136 Q CA 1.322 56.937 55.803 -0.314 0.000 0.855 136 Q CB 0.199 28.790 28.738 -0.246 0.000 0.911 136 Q HN 0.215 nan 8.270 nan 0.000 0.438 137 V N -0.058 119.552 119.914 -0.508 0.000 2.244 137 V HA -0.236 3.884 4.120 -0.000 0.000 0.244 137 V C 2.349 178.076 176.094 -0.612 0.000 1.042 137 V CA 1.511 63.401 62.300 -0.683 0.000 1.006 137 V CB -0.507 30.741 31.823 -0.959 0.000 0.641 137 V HN 0.244 nan 8.190 nan 0.000 0.446 138 V N 0.199 119.837 119.914 -0.460 0.000 2.324 138 V HA -0.327 3.793 4.120 -0.000 0.000 0.250 138 V C 2.434 178.370 176.094 -0.263 0.000 1.060 138 V CA 2.325 64.436 62.300 -0.315 0.000 1.042 138 V CB -0.801 30.895 31.823 -0.212 0.000 0.650 138 V HN 0.654 nan 8.190 nan 0.000 0.450 139 E N -0.170 119.876 120.200 -0.256 0.000 2.051 139 E HA -0.255 4.095 4.350 -0.000 0.000 0.192 139 E C 2.272 178.776 176.600 -0.160 0.000 0.991 139 E CA 1.352 57.643 56.400 -0.182 0.000 0.799 139 E CB -0.250 29.351 29.700 -0.165 0.000 0.748 139 E HN 0.689 nan 8.360 nan 0.000 0.449 140 Q N -0.115 119.576 119.800 -0.181 0.000 2.364 140 Q HA -0.066 4.274 4.340 -0.000 0.000 0.209 140 Q C 1.327 177.245 176.000 -0.137 0.000 0.977 140 Q CA 0.642 56.385 55.803 -0.100 0.000 0.885 140 Q CB -0.106 28.636 28.738 0.006 0.000 0.941 140 Q HN 0.432 nan 8.270 nan 0.000 0.464 141 G N 1.801 110.430 108.800 -0.285 0.000 2.337 141 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.290 141 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.290 141 G C 0.411 175.159 174.900 -0.253 0.000 1.003 141 G CA 0.785 45.717 45.100 -0.280 0.000 0.825 141 G HN 0.633 nan 8.290 nan 0.000 0.509 142 F N -2.092 117.721 119.950 -0.228 0.000 2.604 142 F HA 0.332 4.859 4.527 -0.000 0.000 0.298 142 F C 1.975 177.613 175.800 -0.271 0.000 1.131 142 F CA 0.447 58.267 58.000 -0.299 0.000 1.457 142 F CB -0.227 38.451 39.000 -0.538 0.000 1.095 142 F HN 0.206 nan 8.300 nan 0.000 0.574 143 L N 0.645 121.654 121.223 -0.357 0.000 2.554 143 L HA 0.334 4.673 4.340 -0.000 0.000 0.226 143 L C 1.598 178.451 176.870 -0.028 0.000 1.137 143 L CA 0.433 55.210 54.840 -0.104 0.000 0.863 143 L CB -0.969 40.984 42.059 -0.177 0.000 0.985 143 L HN 0.570 nan 8.230 nan 0.000 0.451 144 G N 0.339 109.098 108.800 -0.068 0.000 2.499 144 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.232 144 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.232 144 G C -0.672 174.201 174.900 -0.046 0.000 1.251 144 G CA -0.486 44.595 45.100 -0.031 0.000 0.917 144 G HN 0.184 nan 8.290 nan 0.000 0.580 145 D N 1.023 121.408 120.400 -0.025 0.000 2.339 145 D HA 0.412 5.052 4.640 -0.000 0.000 0.256 145 D C 0.539 176.812 176.300 -0.044 0.000 1.214 145 D CA 0.011 53.990 54.000 -0.034 0.000 0.877 145 D CB 0.962 41.749 40.800 -0.023 0.000 1.111 145 D HN 0.376 nan 8.370 nan 0.000 0.478 146 I N 3.197 123.718 120.570 -0.081 0.000 2.587 146 I HA -0.099 4.071 4.170 -0.000 0.000 0.284 146 I C 1.495 177.535 176.117 -0.128 0.000 1.134 146 I CA 0.196 61.431 61.300 -0.107 0.000 1.410 146 I CB 0.476 38.369 38.000 -0.179 0.000 1.392 146 I HN 0.315 nan 8.210 nan 0.000 0.545 147 I N 4.404 124.943 120.570 -0.051 0.000 3.228 147 I HA 0.164 4.334 4.170 -0.000 0.000 0.279 147 I C 0.751 176.838 176.117 -0.051 0.000 1.221 147 I CA 0.554 61.831 61.300 -0.038 0.000 1.458 147 I CB -0.188 37.824 38.000 0.020 0.000 1.105 147 I HN 0.665 nan 8.210 nan 0.000 0.445 148 E N -0.095 120.083 120.200 -0.037 0.000 2.401 148 E HA 0.589 4.939 4.350 -0.000 0.000 0.280 148 E C -1.597 174.975 176.600 -0.046 0.000 1.039 148 E CA -0.541 55.836 56.400 -0.038 0.000 0.814 148 E CB 1.839 31.574 29.700 0.059 0.000 1.275 148 E HN -0.058 nan 8.360 nan 0.000 0.448 149 I N 2.322 122.868 120.570 -0.041 0.000 2.644 149 I HA 0.287 4.457 4.170 -0.000 0.000 0.291 149 I C -1.167 174.983 176.117 0.055 0.000 1.180 149 I CA -0.554 60.763 61.300 0.028 0.000 1.040 149 I CB 2.266 40.321 38.000 0.092 0.000 1.255 149 I HN 0.528 nan 8.210 nan 0.000 0.422 150 E N 3.783 124.029 120.200 0.076 0.000 2.187 150 E HA 0.510 4.859 4.350 -0.000 0.000 0.268 150 E C -1.354 175.276 176.600 0.050 0.000 0.896 150 E CA -0.346 56.084 56.400 0.050 0.000 0.766 150 E CB 2.048 31.789 29.700 0.069 0.000 1.142 150 E HN 0.456 nan 8.360 nan 0.000 0.408 151 S N 3.126 118.777 115.700 -0.082 0.000 2.519 151 S HA 0.450 4.919 4.470 -0.000 0.000 0.309 151 S C -1.446 172.937 174.600 -0.362 0.000 1.100 151 S CA -0.589 57.425 58.200 -0.309 0.000 1.059 151 S CB 0.469 63.552 63.200 -0.195 0.000 1.008 151 S HN 0.532 nan 8.310 nan 0.000 0.478 152 H N 2.683 121.471 119.070 -0.471 0.000 2.710 152 H HA 0.667 5.223 4.556 -0.000 0.000 0.361 152 H C -0.391 174.732 175.328 -0.341 0.000 1.175 152 H CA -0.848 54.975 56.048 -0.376 0.000 1.206 152 H CB 1.247 30.811 29.762 -0.331 0.000 1.750 152 H HN 0.422 nan 8.280 nan 0.000 0.553 153 I N 2.696 123.144 120.570 -0.202 0.000 2.743 153 I HA 0.098 4.268 4.170 -0.000 0.000 0.268 153 I C -1.020 174.888 176.117 -0.347 0.000 1.441 153 I CA -0.364 60.786 61.300 -0.250 0.000 0.912 153 I CB 0.327 38.251 38.000 -0.126 0.000 1.410 153 I HN 0.569 nan 8.210 nan 0.000 0.540 154 D N 2.773 122.960 120.400 -0.355 0.000 2.440 154 D HA 0.703 5.343 4.640 -0.000 0.000 0.258 154 D C -0.825 175.112 176.300 -0.605 0.000 1.092 154 D CA -0.130 53.690 54.000 -0.301 0.000 1.016 154 D CB 2.322 43.126 40.800 0.005 0.000 1.141 154 D HN 0.107 nan 8.370 nan 0.000 0.552 155 Y N -1.048 119.220 120.300 -0.052 0.000 2.744 155 Y HA 0.425 4.975 4.550 -0.000 0.000 0.330 155 Y C -1.140 174.825 175.900 0.109 0.000 1.263 155 Y CA -1.152 56.927 58.100 -0.035 0.000 1.065 155 Y CB 1.549 39.874 38.460 -0.226 0.000 1.306 155 Y HN 0.229 nan 8.280 nan 0.000 0.459 156 F N 2.096 122.156 119.950 0.183 0.000 2.824 156 F HA 0.575 5.102 4.527 -0.000 0.000 0.375 156 F C -0.999 174.875 175.800 0.124 0.000 1.190 156 F CA -0.662 57.419 58.000 0.135 0.000 1.180 156 F CB 0.510 39.566 39.000 0.092 0.000 1.477 156 F HN 0.374 nan 8.300 nan 0.000 0.542 157 R N 4.958 125.314 120.500 -0.240 0.000 2.639 157 R HA 0.301 4.641 4.340 -0.000 0.000 0.273 157 R C -2.875 173.305 176.300 -0.200 0.000 1.732 157 R CA -1.647 54.352 56.100 -0.168 0.000 1.586 157 R CB 0.987 31.266 30.300 -0.035 0.000 1.263 157 R HN 0.275 nan 8.270 nan 0.000 0.615 158 P HA 0.093 nan 4.420 nan 0.000 0.271 158 P C 0.756 177.994 177.300 -0.103 0.000 1.216 158 P CA 0.594 63.563 63.100 -0.219 0.000 0.771 158 P CB 1.112 32.654 31.700 -0.264 0.000 0.864 159 G N 1.677 110.441 108.800 -0.061 0.000 2.159 159 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.256 159 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.256 159 G C 1.271 176.146 174.900 -0.042 0.000 0.977 159 G CA 0.539 45.616 45.100 -0.038 0.000 0.652 159 G HN 0.560 nan 8.290 nan 0.000 0.531 160 S N -0.493 115.184 115.700 -0.039 0.000 2.436 160 S HA 0.162 4.632 4.470 -0.000 0.000 0.208 160 S C 1.167 175.732 174.600 -0.059 0.000 1.063 160 S CA 1.290 59.473 58.200 -0.028 0.000 1.120 160 S CB -0.149 63.077 63.200 0.043 0.000 1.053 160 S HN 0.570 nan 8.310 nan 0.000 0.407 161 I N 1.748 122.281 120.570 -0.062 0.000 2.379 161 I HA 0.194 4.363 4.170 -0.000 0.000 0.290 161 I C 1.193 177.277 176.117 -0.056 0.000 1.063 161 I CA 0.341 61.592 61.300 -0.083 0.000 1.351 161 I CB 1.364 39.307 38.000 -0.095 0.000 1.410 161 I HN 0.556 nan 8.210 nan 0.000 0.505 162 T N 0.571 115.089 114.554 -0.059 0.000 2.958 162 T HA 0.262 4.612 4.350 -0.000 0.000 0.256 162 T C 0.683 175.494 174.700 0.186 0.000 0.983 162 T CA -0.020 62.108 62.100 0.048 0.000 0.924 162 T CB -0.278 68.634 68.868 0.074 0.000 1.136 162 T HN 0.444 nan 8.240 nan 0.000 0.506 163 H N 1.874 120.936 119.070 -0.013 0.000 2.508 163 H HA 0.514 5.070 4.556 -0.000 0.000 0.358 163 H C -0.025 175.292 175.328 -0.018 0.000 1.212 163 H CA -0.979 55.059 56.048 -0.015 0.000 1.356 163 H CB 0.982 30.734 29.762 -0.016 0.000 1.525 163 H HN 0.517 nan 8.280 nan 0.000 0.578 164 E N 0.562 120.821 120.200 0.099 0.000 2.222 164 E HA 0.730 5.080 4.350 -0.000 0.000 0.272 164 E C -1.171 175.438 176.600 0.016 0.000 0.982 164 E CA -1.211 55.210 56.400 0.034 0.000 0.842 164 E CB 1.997 31.698 29.700 0.001 0.000 1.144 164 E HN 0.648 nan 8.360 nan 0.000 0.397 165 A N 1.732 124.542 122.820 -0.018 0.000 2.566 165 A HA 0.491 4.811 4.320 -0.000 0.000 0.290 165 A C -2.748 174.777 177.584 -0.099 0.000 1.071 165 A CA -1.308 50.702 52.037 -0.045 0.000 0.658 165 A CB 0.464 19.452 19.000 -0.021 0.000 1.285 165 A HN 0.638 nan 8.150 nan 0.000 0.427 166 P HA 0.108 nan 4.420 nan 0.000 0.268 166 P C 0.253 177.365 177.300 -0.314 0.000 1.208 166 P CA -0.040 62.934 63.100 -0.210 0.000 0.777 166 P CB 0.456 32.048 31.700 -0.180 0.000 0.875 167 K N 0.891 120.980 120.400 -0.517 0.000 2.520 167 K HA -0.156 4.164 4.320 -0.000 0.000 0.197 167 K C 0.708 176.743 176.600 -0.941 0.000 1.043 167 K CA 1.295 57.105 56.287 -0.794 0.000 0.944 167 K CB -0.251 31.417 32.500 -1.386 0.000 0.770 167 K HN 0.240 nan 8.250 nan 0.000 0.480 168 E N 1.697 121.471 120.200 -0.710 0.000 2.230 168 E HA -0.046 4.304 4.350 -0.000 0.000 0.192 168 E C 0.630 177.141 176.600 -0.149 0.000 0.987 168 E CA 0.833 56.902 56.400 -0.552 0.000 0.841 168 E CB 0.184 29.730 29.700 -0.256 0.000 0.783 168 E HN 0.467 nan 8.360 nan 0.000 0.481 169 E N 0.283 120.410 120.200 -0.121 0.000 2.394 169 E HA 0.225 4.575 4.350 -0.000 0.000 0.191 169 E C 0.307 176.930 176.600 0.038 0.000 1.044 169 E CA -0.228 56.168 56.400 -0.007 0.000 0.939 169 E CB 0.675 30.367 29.700 -0.013 0.000 1.089 169 E HN 0.070 nan 8.360 nan 0.000 0.456 170 G N -0.184 108.656 108.800 0.065 0.000 2.461 170 G HA2 0.161 4.121 3.960 -0.000 0.000 0.329 170 G HA3 0.161 4.121 3.960 -0.000 0.000 0.329 170 G C 0.716 175.782 174.900 0.278 0.000 1.170 170 G CA -0.510 44.689 45.100 0.165 0.000 0.935 170 G HN -0.020 nan 8.290 nan 0.000 0.492 171 S N 0.167 116.058 115.700 0.318 0.000 2.365 171 S HA -0.198 4.272 4.470 -0.000 0.000 0.225 171 S C 1.913 176.821 174.600 0.513 0.000 1.039 171 S CA 1.480 59.945 58.200 0.442 0.000 1.033 171 S CB -0.395 63.104 63.200 0.499 0.000 0.887 171 S HN 0.533 nan 8.310 nan 0.000 0.447 172 F N 1.106 121.204 119.950 0.248 0.000 2.126 172 F HA -0.152 4.374 4.527 -0.000 0.000 0.299 172 F C 1.981 177.729 175.800 -0.088 0.000 1.096 172 F CA 1.103 58.956 58.000 -0.245 0.000 1.255 172 F CB -0.730 38.171 39.000 -0.166 0.000 0.997 172 F HN 0.181 nan 8.300 nan 0.000 0.479 173 Y N -0.029 120.242 120.300 -0.049 0.000 2.184 173 Y HA -0.135 4.414 4.550 -0.000 0.000 0.290 173 Y C 2.826 178.670 175.900 -0.093 0.000 1.129 173 Y CA 1.692 59.703 58.100 -0.149 0.000 1.144 173 Y CB -0.912 37.526 38.460 -0.036 0.000 0.995 173 Y HN -0.020 nan 8.280 nan 0.000 0.513 174 S N -0.070 115.742 115.700 0.187 0.000 2.345 174 S HA -0.128 4.342 4.470 -0.000 0.000 0.220 174 S C 1.971 176.676 174.600 0.175 0.000 1.031 174 S CA 1.593 59.891 58.200 0.165 0.000 0.996 174 S CB -0.508 62.819 63.200 0.212 0.000 0.882 174 S HN 0.313 nan 8.310 nan 0.000 0.445 175 L N 0.518 121.899 121.223 0.262 0.000 2.316 175 L HA 0.258 4.598 4.340 -0.000 0.000 0.207 175 L C 2.767 179.787 176.870 0.251 0.000 1.070 175 L CA 0.622 55.669 54.840 0.345 0.000 0.820 175 L CB -1.103 41.219 42.059 0.439 0.000 0.992 175 L HN 0.398 nan 8.230 nan 0.000 0.466 176 G N 1.082 109.955 108.800 0.121 0.000 2.491 176 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.218 176 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.218 176 G C 1.544 176.288 174.900 -0.259 0.000 1.180 176 G CA 0.681 45.672 45.100 -0.182 0.000 0.774 176 G HN 0.224 nan 8.290 nan 0.000 0.562 177 I N 0.681 121.011 120.570 -0.400 0.000 2.381 177 I HA -0.207 3.963 4.170 -0.000 0.000 0.255 177 I C 2.281 178.207 176.117 -0.319 0.000 1.140 177 I CA 1.696 62.747 61.300 -0.416 0.000 1.404 177 I CB -0.658 37.066 38.000 -0.461 0.000 1.075 177 I HN 0.254 nan 8.210 nan 0.000 0.433 178 H N 0.378 119.354 119.070 -0.157 0.000 2.284 178 H HA -0.079 4.477 4.556 -0.000 0.000 0.304 178 H C 2.254 177.491 175.328 -0.152 0.000 1.069 178 H CA 2.451 58.402 56.048 -0.162 0.000 1.327 178 H CB -0.654 29.035 29.762 -0.122 0.000 1.387 178 H HN 0.425 nan 8.280 nan 0.000 0.498 179 T N -0.847 113.749 114.554 0.070 0.000 2.821 179 T HA -0.133 4.217 4.350 -0.000 0.000 0.267 179 T C 2.109 176.824 174.700 0.026 0.000 1.046 179 T CA 1.280 63.406 62.100 0.044 0.000 1.139 179 T CB -0.316 68.594 68.868 0.071 0.000 0.871 179 T HN 0.189 nan 8.240 nan 0.000 0.454 180 M N 1.558 121.156 119.600 -0.003 0.000 2.132 180 M HA -0.085 4.395 4.480 -0.000 0.000 0.263 180 M C 2.103 178.374 176.300 -0.047 0.000 1.065 180 M CA 2.466 57.763 55.300 -0.006 0.000 1.122 180 M CB -0.484 32.070 32.600 -0.076 0.000 1.365 180 M HN 0.325 nan 8.290 nan 0.000 0.411 181 D N 0.346 120.671 120.400 -0.125 0.000 2.088 181 D HA -0.269 4.370 4.640 -0.000 0.000 0.191 181 D C 2.039 178.226 176.300 -0.189 0.000 0.992 181 D CA 2.636 56.537 54.000 -0.164 0.000 0.831 181 D CB -0.245 40.424 40.800 -0.217 0.000 0.973 181 D HN 0.548 nan 8.370 nan 0.000 0.447 182 R N -0.253 120.063 120.500 -0.307 0.000 2.127 182 R HA -0.127 4.213 4.340 -0.000 0.000 0.238 182 R C 2.199 178.377 176.300 -0.203 0.000 1.134 182 R CA 1.331 57.113 56.100 -0.530 0.000 0.975 182 R CB -0.565 28.948 30.300 -1.312 0.000 0.865 182 R HN 0.281 nan 8.270 nan 0.000 0.447 183 M N 0.999 120.580 119.600 -0.032 0.000 2.200 183 M HA 0.007 4.487 4.480 -0.000 0.000 0.265 183 M C 2.332 178.663 176.300 0.051 0.000 1.066 183 M CA 1.244 56.599 55.300 0.093 0.000 1.127 183 M CB -0.477 32.253 32.600 0.217 0.000 1.379 183 M HN 0.176 nan 8.290 nan 0.000 0.420 184 I N 0.247 120.856 120.570 0.064 0.000 2.394 184 I HA -0.226 3.944 4.170 -0.000 0.000 0.251 184 I C 2.167 178.294 176.117 0.015 0.000 1.136 184 I CA 1.255 62.620 61.300 0.109 0.000 1.425 184 I CB -0.348 37.694 38.000 0.070 0.000 1.079 184 I HN 0.307 nan 8.210 nan 0.000 0.425 185 S N 0.155 115.817 115.700 -0.063 0.000 2.603 185 S HA -0.039 4.431 4.470 -0.000 0.000 0.229 185 S C 1.519 176.048 174.600 -0.118 0.000 0.972 185 S CA 0.472 58.620 58.200 -0.086 0.000 0.935 185 S CB 0.015 63.143 63.200 -0.121 0.000 0.769 185 S HN 0.337 nan 8.310 nan 0.000 0.536 186 L N -1.122 119.971 121.223 -0.218 0.000 2.600 186 L HA 0.550 4.890 4.340 -0.000 0.000 0.213 186 L C 0.517 177.010 176.870 -0.628 0.000 1.045 186 L CA 0.942 55.482 54.840 -0.500 0.000 0.863 186 L CB 0.036 41.621 42.059 -0.789 0.000 1.189 186 L HN 0.301 nan 8.230 nan 0.000 0.484 187 F N -0.057 119.869 119.950 -0.039 0.000 2.661 187 F HA 0.636 5.163 4.527 -0.000 0.000 0.306 187 F C 1.400 177.322 175.800 0.203 0.000 1.094 187 F CA -0.183 57.770 58.000 -0.078 0.000 1.254 187 F CB -0.545 38.129 39.000 -0.544 0.000 1.040 187 F HN 0.097 nan 8.300 nan 0.000 0.562 188 G N 1.229 110.185 108.800 0.260 0.000 2.645 188 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 188 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 188 G C -0.103 174.976 174.900 0.298 0.000 1.322 188 G CA -0.595 44.645 45.100 0.233 0.000 0.898 188 G HN 0.413 nan 8.290 nan 0.000 0.573 189 R N 1.406 121.984 120.500 0.130 0.000 2.438 189 R HA 0.434 4.774 4.340 -0.000 0.000 0.287 189 R C -1.397 174.792 176.300 -0.184 0.000 1.077 189 R CA -0.730 55.375 56.100 0.008 0.000 1.034 189 R CB 0.556 30.851 30.300 -0.009 0.000 0.993 189 R HN 0.518 nan 8.270 nan 0.000 0.459 190 P HA 0.101 nan 4.420 nan 0.000 0.277 190 P C -0.690 176.378 177.300 -0.387 0.000 1.271 190 P CA -0.416 62.169 63.100 -0.859 0.000 0.795 190 P CB 0.842 32.051 31.700 -0.820 0.000 1.101 191 N N -1.505 116.999 118.700 -0.326 0.000 2.432 191 N HA 0.021 4.761 4.740 -0.000 0.000 0.174 191 N C 0.653 176.069 175.510 -0.157 0.000 1.037 191 N CA 0.909 53.853 53.050 -0.176 0.000 0.892 191 N CB 0.445 38.864 38.487 -0.114 0.000 1.049 191 N HN 0.490 nan 8.380 nan 0.000 0.442 192 T N -0.135 114.336 114.554 -0.139 0.000 2.840 192 T HA 0.466 4.816 4.350 -0.000 0.000 0.317 192 T C -1.963 172.707 174.700 -0.050 0.000 1.401 192 T CA -0.531 61.496 62.100 -0.121 0.000 1.028 192 T CB 1.531 70.307 68.868 -0.154 0.000 1.317 192 T HN -0.261 nan 8.240 nan 0.000 0.495 193 V N 2.900 122.775 119.914 -0.066 0.000 2.709 193 V HA 0.662 4.782 4.120 -0.000 0.000 0.308 193 V C 0.066 175.967 176.094 -0.322 0.000 1.062 193 V CA -0.712 61.508 62.300 -0.133 0.000 0.901 193 V CB 2.243 33.967 31.823 -0.166 0.000 1.003 193 V HN 1.091 nan 8.190 nan 0.000 0.425 194 T N 3.638 118.029 114.554 -0.273 0.000 2.895 194 T HA 0.765 5.115 4.350 -0.000 0.000 0.283 194 T C -1.163 173.288 174.700 -0.414 0.000 1.014 194 T CA -0.189 61.756 62.100 -0.259 0.000 1.037 194 T CB 1.272 70.146 68.868 0.011 0.000 1.006 194 T HN 0.456 nan 8.240 nan 0.000 0.468 195 Y N 0.335 120.622 120.300 -0.021 0.000 2.773 195 Y HA 0.671 5.221 4.550 -0.000 0.000 0.323 195 Y C -0.227 175.624 175.900 -0.082 0.000 1.183 195 Y CA -1.313 56.716 58.100 -0.118 0.000 1.144 195 Y CB 1.348 39.673 38.460 -0.224 0.000 1.340 195 Y HN 0.613 nan 8.280 nan 0.000 0.531 196 D N 0.684 121.135 120.400 0.085 0.000 2.729 196 D HA 0.177 4.817 4.640 -0.000 0.000 0.140 196 D C -2.167 174.165 176.300 0.054 0.000 1.073 196 D CA -0.089 53.954 54.000 0.071 0.000 1.511 196 D CB -0.124 40.755 40.800 0.131 0.000 1.590 196 D HN 0.319 nan 8.370 nan 0.000 0.741 197 I N 3.759 124.299 120.570 -0.049 0.000 2.509 197 I HA 0.686 4.856 4.170 -0.000 0.000 0.293 197 I C 0.801 176.948 176.117 0.051 0.000 1.020 197 I CA -0.502 60.768 61.300 -0.051 0.000 1.088 197 I CB 1.526 39.308 38.000 -0.363 0.000 1.267 197 I HN 0.644 nan 8.210 nan 0.000 0.430 198 R N 3.358 123.947 120.500 0.148 0.000 3.304 198 R HA 0.404 4.744 4.340 -0.000 0.000 0.262 198 R C -1.428 174.949 176.300 0.127 0.000 0.972 198 R CA -0.894 55.269 56.100 0.105 0.000 0.829 198 R CB 1.088 31.411 30.300 0.037 0.000 1.583 198 R HN 0.421 nan 8.270 nan 0.000 0.422 199 N N 0.829 119.568 118.700 0.065 0.000 2.675 199 N HA 0.053 4.793 4.740 -0.000 0.000 0.254 199 N C -0.833 174.681 175.510 0.007 0.000 1.224 199 N CA -0.294 52.786 53.050 0.050 0.000 0.777 199 N CB 0.820 39.330 38.487 0.038 0.000 1.256 199 N HN 0.649 nan 8.380 nan 0.000 0.531 200 N N 1.312 120.001 118.700 -0.018 0.000 2.717 200 N HA -0.154 4.586 4.740 -0.000 0.000 0.197 200 N C 0.545 176.040 175.510 -0.024 0.000 1.215 200 N CA 1.179 54.192 53.050 -0.062 0.000 0.949 200 N CB 0.196 38.613 38.487 -0.116 0.000 0.999 200 N HN 0.646 nan 8.380 nan 0.000 0.448 201 E N -1.070 119.125 120.200 -0.008 0.000 2.444 201 E HA 0.216 4.566 4.350 -0.000 0.000 0.203 201 E C -0.700 175.900 176.600 0.000 0.000 0.847 201 E CA 0.145 56.543 56.400 -0.005 0.000 1.142 201 E CB 0.962 30.658 29.700 -0.006 0.000 1.125 201 E HN 0.063 nan 8.360 nan 0.000 0.521 202 V N 2.432 122.349 119.914 0.005 0.000 2.409 202 V HA 0.077 4.197 4.120 -0.000 0.000 0.290 202 V C 0.547 176.649 176.094 0.014 0.000 1.017 202 V CA -0.296 62.011 62.300 0.012 0.000 0.841 202 V CB 1.494 33.330 31.823 0.021 0.000 1.003 202 V HN 0.136 nan 8.190 nan 0.000 0.426 203 E N 4.723 124.929 120.200 0.010 0.000 2.086 203 E HA -0.233 4.117 4.350 -0.000 0.000 0.205 203 E C 2.057 178.668 176.600 0.017 0.000 1.027 203 E CA 2.605 59.012 56.400 0.011 0.000 0.830 203 E CB -0.248 29.455 29.700 0.006 0.000 0.751 203 E HN 0.837 nan 8.360 nan 0.000 0.456 204 G N 0.061 108.869 108.800 0.015 0.000 2.403 204 G HA2 0.020 3.979 3.960 -0.000 0.000 0.216 204 G HA3 0.020 3.979 3.960 -0.000 0.000 0.216 204 G C 0.646 175.559 174.900 0.021 0.000 1.154 204 G CA 0.438 45.547 45.100 0.014 0.000 0.784 204 G HN 0.554 nan 8.290 nan 0.000 0.538 205 A N -0.082 122.755 122.820 0.029 0.000 2.577 205 A HA 0.365 4.684 4.320 -0.000 0.000 0.233 205 A C 0.797 178.404 177.584 0.039 0.000 1.076 205 A CA 0.038 52.098 52.037 0.038 0.000 0.767 205 A CB 0.163 19.187 19.000 0.040 0.000 1.017 205 A HN 0.900 nan 8.150 nan 0.000 0.511 206 V N 2.384 122.320 119.914 0.037 0.000 2.999 206 V HA 0.121 4.241 4.120 -0.000 0.000 0.307 206 V C 0.513 176.650 176.094 0.072 0.000 1.084 206 V CA 0.061 62.386 62.300 0.042 0.000 1.155 206 V CB 0.492 32.327 31.823 0.021 0.000 0.975 206 V HN 1.043 nan 8.190 nan 0.000 0.490 207 D N 5.375 125.857 120.400 0.138 0.000 2.487 207 D HA -0.080 4.560 4.640 -0.000 0.000 0.243 207 D C 0.173 176.557 176.300 0.140 0.000 1.154 207 D CA 0.201 54.313 54.000 0.185 0.000 0.876 207 D CB 0.443 41.427 40.800 0.307 0.000 1.161 207 D HN 0.819 nan 8.370 nan 0.000 0.478 208 N N 2.066 120.810 118.700 0.074 0.000 2.159 208 N HA -0.026 4.713 4.740 -0.000 0.000 0.217 208 N C -0.946 174.563 175.510 -0.003 0.000 1.223 208 N CA -0.416 52.549 53.050 -0.143 0.000 0.896 208 N CB 0.079 38.386 38.487 -0.301 0.000 1.064 208 N HN 0.558 nan 8.380 nan 0.000 0.518 209 Y N 1.078 121.410 120.300 0.054 0.000 2.524 209 Y HA 0.622 5.172 4.550 -0.000 0.000 0.347 209 Y C -2.042 173.945 175.900 0.144 0.000 1.005 209 Y CA -1.796 56.336 58.100 0.052 0.000 1.025 209 Y CB 1.259 39.733 38.460 0.023 0.000 1.275 209 Y HN 0.014 nan 8.280 nan 0.000 0.460 210 F N 3.408 123.012 119.950 -0.578 0.000 2.639 210 F HA 0.454 4.981 4.527 -0.000 0.000 0.320 210 F C -2.342 173.214 175.800 -0.407 0.000 1.128 210 F CA -1.234 56.582 58.000 -0.307 0.000 1.037 210 F CB 1.319 40.203 39.000 -0.194 0.000 1.288 210 F HN 0.428 nan 8.300 nan 0.000 0.463 211 D N 3.961 124.414 120.400 0.088 0.000 2.462 211 D HA 0.532 5.172 4.640 -0.000 0.000 0.245 211 D C -1.473 174.902 176.300 0.126 0.000 1.122 211 D CA -0.083 53.947 54.000 0.050 0.000 0.864 211 D CB 2.243 43.108 40.800 0.108 0.000 1.098 211 D HN 0.496 nan 8.370 nan 0.000 0.541 212 V N 2.359 122.379 119.914 0.176 0.000 2.495 212 V HA 0.763 4.883 4.120 -0.000 0.000 0.298 212 V C 0.716 176.860 176.094 0.083 0.000 1.031 212 V CA -0.759 61.625 62.300 0.141 0.000 0.871 212 V CB 1.976 33.946 31.823 0.245 0.000 0.988 212 V HN 0.559 nan 8.190 nan 0.000 0.432 213 G N 4.242 113.057 108.800 0.025 0.000 2.461 213 G HA2 0.692 4.652 3.960 -0.000 0.000 0.323 213 G HA3 0.692 4.652 3.960 -0.000 0.000 0.323 213 G C -1.047 173.862 174.900 0.015 0.000 1.229 213 G CA -0.597 44.498 45.100 -0.008 0.000 0.941 213 G HN 0.619 nan 8.290 nan 0.000 0.477 214 L N 2.941 124.186 121.223 0.036 0.000 2.356 214 L HA 0.277 4.617 4.340 -0.000 0.000 0.264 214 L C -0.449 176.510 176.870 0.148 0.000 1.029 214 L CA -0.950 53.967 54.840 0.129 0.000 0.897 214 L CB 0.595 42.847 42.059 0.322 0.000 1.256 214 L HN 0.520 nan 8.230 nan 0.000 0.444 215 H N 1.919 121.013 119.070 0.039 0.000 2.975 215 H HA 0.119 4.675 4.556 -0.000 0.000 0.303 215 H C -0.882 174.442 175.328 -0.005 0.000 1.023 215 H CA 0.694 56.773 56.048 0.052 0.000 1.473 215 H CB 0.167 29.918 29.762 -0.018 0.000 1.498 215 H HN 0.313 nan 8.280 nan 0.000 0.549 216 Y N 3.027 123.340 120.300 0.023 0.000 2.960 216 Y HA 0.334 4.884 4.550 -0.000 0.000 0.343 216 Y C 1.244 177.146 175.900 0.003 0.000 1.106 216 Y CA 0.125 58.226 58.100 0.002 0.000 1.221 216 Y CB 0.478 38.908 38.460 -0.051 0.000 1.232 216 Y HN 1.096 nan 8.280 nan 0.000 0.577 217 G N 1.995 110.852 108.800 0.095 0.000 2.498 217 G HA2 -0.416 3.544 3.960 -0.000 0.000 0.251 217 G HA3 -0.416 3.544 3.960 -0.000 0.000 0.251 217 G C 0.565 175.509 174.900 0.073 0.000 1.170 217 G CA 0.604 45.743 45.100 0.064 0.000 0.944 217 G HN 0.545 nan 8.290 nan 0.000 0.567 218 N N -0.525 118.208 118.700 0.054 0.000 2.454 218 N HA 0.149 4.889 4.740 -0.000 0.000 0.177 218 N C 2.054 177.592 175.510 0.047 0.000 1.049 218 N CA 1.648 54.727 53.050 0.050 0.000 0.887 218 N CB 0.163 38.667 38.487 0.028 0.000 1.095 218 N HN 0.608 nan 8.380 nan 0.000 0.446 219 Q N -0.172 119.647 119.800 0.031 0.000 1.838 219 Q HA 0.029 4.369 4.340 -0.000 0.000 0.242 219 Q C 0.006 175.997 176.000 -0.014 0.000 0.966 219 Q CA 0.128 55.935 55.803 0.007 0.000 0.870 219 Q CB -0.404 28.328 28.738 -0.011 0.000 0.911 219 Q HN 0.248 nan 8.270 nan 0.000 0.434 220 L N 1.797 122.986 121.223 -0.057 0.000 2.514 220 L HA -0.041 4.299 4.340 -0.000 0.000 0.280 220 L C -0.349 176.469 176.870 -0.087 0.000 1.223 220 L CA 1.288 56.038 54.840 -0.150 0.000 0.864 220 L CB 0.226 42.086 42.059 -0.332 0.000 1.118 220 L HN 0.159 nan 8.230 nan 0.000 0.494 221 K N 7.261 127.568 120.400 -0.155 0.000 2.832 221 K HA 0.276 4.596 4.320 -0.000 0.000 0.243 221 K C -0.980 175.530 176.600 -0.149 0.000 1.117 221 K CA -0.480 55.708 56.287 -0.166 0.000 1.068 221 K CB 0.378 32.730 32.500 -0.247 0.000 1.286 221 K HN 0.729 nan 8.250 nan 0.000 0.553 222 I N 0.248 120.753 120.570 -0.108 0.000 2.575 222 I HA 0.309 4.479 4.170 -0.000 0.000 0.285 222 I C -0.542 175.576 176.117 0.002 0.000 1.085 222 I CA -0.447 60.827 61.300 -0.043 0.000 1.403 222 I CB 0.665 38.678 38.000 0.021 0.000 1.409 222 I HN 0.310 nan 8.210 nan 0.000 0.557 223 K N 6.016 126.419 120.400 0.006 0.000 2.238 223 K HA 0.804 5.124 4.320 -0.000 0.000 0.239 223 K C -1.225 175.375 176.600 -0.001 0.000 0.987 223 K CA -0.843 55.438 56.287 -0.011 0.000 0.857 223 K CB 2.407 34.875 32.500 -0.052 0.000 1.154 223 K HN 0.573 nan 8.250 nan 0.000 0.439 224 L N 1.869 123.094 121.223 0.003 0.000 2.528 224 L HA 0.458 4.798 4.340 -0.000 0.000 0.267 224 L C -0.970 175.871 176.870 -0.049 0.000 0.961 224 L CA -0.645 54.224 54.840 0.049 0.000 0.866 224 L CB 1.802 44.020 42.059 0.265 0.000 1.248 224 L HN 0.443 nan 8.230 nan 0.000 0.404 225 K N 1.570 121.694 120.400 -0.459 0.000 2.426 225 K HA 0.839 5.158 4.320 -0.000 0.000 0.251 225 K C -1.180 174.831 176.600 -0.982 0.000 0.941 225 K CA -0.756 55.032 56.287 -0.832 0.000 0.808 225 K CB 3.000 34.918 32.500 -0.969 0.000 1.265 225 K HN 0.405 nan 8.250 nan 0.000 0.432 226 T N 1.490 115.291 114.554 -1.254 0.000 3.032 226 T HA 0.314 4.664 4.350 -0.000 0.000 0.312 226 T C -1.666 172.666 174.700 -0.613 0.000 1.078 226 T CA -0.816 60.788 62.100 -0.827 0.000 1.028 226 T CB 1.100 69.461 68.868 -0.845 0.000 1.091 226 T HN 0.561 nan 8.240 nan 0.000 0.457 227 N N 0.766 119.376 118.700 -0.150 0.000 2.425 227 N HA 0.216 4.956 4.740 -0.000 0.000 0.289 227 N C -0.347 175.357 175.510 0.324 0.000 1.074 227 N CA -0.520 52.615 53.050 0.142 0.000 0.905 227 N CB 1.254 39.870 38.487 0.213 0.000 1.586 227 N HN 0.713 nan 8.380 nan 0.000 0.490 228 H N 3.702 122.879 119.070 0.177 0.000 2.592 228 H HA 0.299 4.854 4.556 -0.000 0.000 0.291 228 H C -0.032 175.338 175.328 0.070 0.000 1.052 228 H CA 0.397 56.543 56.048 0.163 0.000 1.175 228 H CB 0.808 30.626 29.762 0.094 0.000 1.378 228 H HN 0.399 nan 8.280 nan 0.000 0.576 229 I N 1.374 122.091 120.570 0.246 0.000 2.933 229 I HA 0.146 4.316 4.170 -0.000 0.000 0.306 229 I C -0.868 175.493 176.117 0.406 0.000 1.516 229 I CA -0.217 61.197 61.300 0.190 0.000 0.819 229 I CB 1.359 39.443 38.000 0.139 0.000 2.085 229 I HN -0.143 nan 8.210 nan 0.000 0.621 230 V N 2.075 122.298 119.914 0.515 0.000 2.380 230 V HA 0.446 4.566 4.120 -0.000 0.000 0.286 230 V C 0.973 177.250 176.094 0.304 0.000 1.015 230 V CA -0.170 62.359 62.300 0.382 0.000 0.834 230 V CB 1.519 33.525 31.823 0.305 0.000 1.009 230 V HN 0.598 nan 8.190 nan 0.000 0.428 231 A N 4.452 127.295 122.820 0.039 0.000 1.855 231 A HA 0.096 4.416 4.320 -0.000 0.000 0.213 231 A C 1.292 178.766 177.584 -0.183 0.000 1.195 231 A CA 1.002 52.829 52.037 -0.350 0.000 0.610 231 A CB -0.010 18.716 19.000 -0.458 0.000 0.837 231 A HN 0.564 nan 8.150 nan 0.000 0.444 232 K N 2.139 122.458 120.400 -0.135 0.000 2.334 232 K HA 0.272 4.592 4.320 -0.000 0.000 0.265 232 K C -1.315 175.204 176.600 -0.136 0.000 1.039 232 K CA -0.655 55.559 56.287 -0.121 0.000 0.920 232 K CB 0.258 32.681 32.500 -0.128 0.000 1.160 232 K HN 0.238 nan 8.250 nan 0.000 0.451 233 D N 2.757 123.118 120.400 -0.064 0.000 2.478 233 D HA -0.086 4.554 4.640 -0.000 0.000 0.234 233 D C 0.142 176.386 176.300 -0.093 0.000 1.154 233 D CA 0.736 54.713 54.000 -0.038 0.000 0.874 233 D CB 0.309 41.121 40.800 0.020 0.000 1.198 233 D HN 0.390 nan 8.370 nan 0.000 0.455 234 Y N 0.554 120.739 120.300 -0.192 0.000 2.289 234 Y HA 0.248 4.798 4.550 -0.000 0.000 0.332 234 Y C -1.439 174.188 175.900 -0.455 0.000 1.324 234 Y CA -1.679 56.195 58.100 -0.376 0.000 1.478 234 Y CB -0.152 37.746 38.460 -0.935 0.000 1.378 234 Y HN 0.201 nan 8.280 nan 0.000 0.558 235 P HA 0.133 nan 4.420 nan 0.000 0.274 235 P C 0.117 177.128 177.300 -0.482 0.000 1.246 235 P CA -0.245 62.321 63.100 -0.889 0.000 0.795 235 P CB 0.808 31.959 31.700 -0.914 0.000 1.006 236 R N 0.814 121.098 120.500 -0.359 0.000 2.148 236 R HA 0.160 4.500 4.340 -0.000 0.000 0.223 236 R C -0.364 175.734 176.300 -0.336 0.000 1.088 236 R CA 1.407 57.361 56.100 -0.244 0.000 0.985 236 R CB -0.304 29.945 30.300 -0.085 0.000 0.880 236 R HN 0.396 nan 8.270 nan 0.000 0.451 237 F N -0.551 119.314 119.950 -0.142 0.000 2.607 237 F HA 0.436 4.963 4.527 -0.000 0.000 0.322 237 F C -0.890 174.830 175.800 -0.133 0.000 1.176 237 F CA -0.911 57.051 58.000 -0.063 0.000 0.977 237 F CB 1.649 40.659 39.000 0.017 0.000 1.242 237 F HN -0.256 nan 8.300 nan 0.000 0.465 238 I N 4.456 125.088 120.570 0.103 0.000 2.404 238 I HA 0.608 4.777 4.170 -0.000 0.000 0.293 238 I C -1.065 175.013 176.117 -0.066 0.000 0.992 238 I CA -1.015 60.245 61.300 -0.067 0.000 1.149 238 I CB 1.855 39.784 38.000 -0.118 0.000 1.315 238 I HN 0.177 nan 8.210 nan 0.000 0.446 239 V N 5.716 125.540 119.914 -0.150 0.000 2.462 239 V HA 0.343 4.463 4.120 -0.000 0.000 0.288 239 V C -0.713 175.304 176.094 -0.128 0.000 1.020 239 V CA -0.688 61.569 62.300 -0.073 0.000 0.857 239 V CB 1.311 33.197 31.823 0.105 0.000 1.013 239 V HN 0.571 nan 8.190 nan 0.000 0.431 240 H N 2.822 121.937 119.070 0.075 0.000 2.459 240 H HA 0.788 5.344 4.556 -0.000 0.000 0.332 240 H C 0.380 175.729 175.328 0.035 0.000 1.094 240 H CA 0.054 56.144 56.048 0.071 0.000 1.224 240 H CB 2.340 32.139 29.762 0.062 0.000 1.449 240 H HN 0.792 nan 8.280 nan 0.000 0.484 241 G N 0.145 109.059 108.800 0.190 0.000 3.251 241 G HA2 0.262 4.221 3.960 -0.000 0.000 0.248 241 G HA3 0.262 4.221 3.960 -0.000 0.000 0.248 241 G C 0.637 175.598 174.900 0.102 0.000 1.320 241 G CA -0.148 45.008 45.100 0.093 0.000 0.982 241 G HN 0.512 nan 8.290 nan 0.000 0.575 242 T N -2.233 112.362 114.554 0.068 0.000 3.037 242 T HA 0.093 4.442 4.350 -0.000 0.000 0.251 242 T C 1.070 175.822 174.700 0.086 0.000 1.079 242 T CA 0.518 62.659 62.100 0.067 0.000 1.067 242 T CB 0.149 69.037 68.868 0.034 0.000 0.948 242 T HN 0.256 nan 8.240 nan 0.000 0.496 243 N N 1.167 119.932 118.700 0.107 0.000 2.205 243 N HA 0.404 5.144 4.740 -0.000 0.000 0.201 243 N C 0.804 176.470 175.510 0.261 0.000 1.128 243 N CA 0.529 53.656 53.050 0.128 0.000 0.867 243 N CB 1.576 40.142 38.487 0.133 0.000 0.996 243 N HN 0.661 nan 8.380 nan 0.000 0.503 244 G N -0.817 108.172 108.800 0.315 0.000 2.333 244 G HA2 0.298 4.257 3.960 -0.000 0.000 0.288 244 G HA3 0.298 4.257 3.960 -0.000 0.000 0.288 244 G C -1.643 173.493 174.900 0.394 0.000 1.286 244 G CA -0.470 44.909 45.100 0.465 0.000 0.865 244 G HN 0.023 nan 8.290 nan 0.000 0.506 245 S N -1.305 114.658 115.700 0.439 0.000 2.667 245 S HA 0.849 5.319 4.470 -0.000 0.000 0.292 245 S C -1.815 173.034 174.600 0.416 0.000 1.126 245 S CA -0.481 57.961 58.200 0.404 0.000 0.881 245 S CB 2.158 65.639 63.200 0.468 0.000 1.132 245 S HN 1.162 nan 8.310 nan 0.000 0.492 246 F N 1.633 121.656 119.950 0.121 0.000 2.730 246 F HA 0.638 5.165 4.527 -0.000 0.000 0.335 246 F C -2.029 173.804 175.800 0.056 0.000 1.212 246 F CA -0.810 57.250 58.000 0.101 0.000 1.016 246 F CB 0.464 39.483 39.000 0.032 0.000 1.290 246 F HN 0.351 nan 8.300 nan 0.000 0.495 247 I N 6.227 126.546 120.570 -0.419 0.000 2.404 247 I HA 0.457 4.627 4.170 -0.000 0.000 0.293 247 I C -0.656 175.162 176.117 -0.498 0.000 0.992 247 I CA -0.569 60.529 61.300 -0.338 0.000 1.149 247 I CB 1.638 39.583 38.000 -0.091 0.000 1.315 247 I HN 0.299 nan 8.210 nan 0.000 0.446 248 K N 6.205 126.388 120.400 -0.362 0.000 2.502 248 K HA 0.409 4.729 4.320 -0.000 0.000 0.254 248 K C -1.694 174.840 176.600 -0.111 0.000 0.947 248 K CA -0.675 55.505 56.287 -0.178 0.000 0.834 248 K CB 1.014 33.493 32.500 -0.036 0.000 1.112 248 K HN 0.381 nan 8.250 nan 0.000 0.427 249 Y N 0.440 120.765 120.300 0.041 0.000 2.419 249 Y HA 0.510 5.060 4.550 -0.000 0.000 0.328 249 Y C 0.945 176.807 175.900 -0.064 0.000 1.162 249 Y CA 0.317 58.435 58.100 0.029 0.000 1.174 249 Y CB 2.007 40.544 38.460 0.128 0.000 1.228 249 Y HN 0.831 nan 8.280 nan 0.000 0.473 250 G N 2.099 110.816 108.800 -0.138 0.000 3.019 250 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.686 250 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.686 250 G C -0.684 174.124 174.900 -0.153 0.000 1.056 250 G CA -0.536 44.301 45.100 -0.438 0.000 0.774 250 G HN 0.786 nan 8.290 nan 0.000 0.583 251 E N 1.565 121.678 120.200 -0.144 0.000 2.312 251 E HA 0.515 4.865 4.350 -0.000 0.000 0.259 251 E C 0.128 176.730 176.600 0.003 0.000 1.122 251 E CA -0.669 55.710 56.400 -0.035 0.000 0.922 251 E CB 1.237 30.907 29.700 -0.051 0.000 1.109 251 E HN 0.542 nan 8.360 nan 0.000 0.442 252 D N 0.186 120.621 120.400 0.058 0.000 2.423 252 D HA -0.098 4.542 4.640 -0.000 0.000 0.238 252 D C 0.218 176.516 176.300 -0.004 0.000 1.142 252 D CA 0.097 54.125 54.000 0.046 0.000 0.884 252 D CB 1.028 41.877 40.800 0.082 0.000 1.199 252 D HN 0.374 nan 8.370 nan 0.000 0.438 253 Q N 1.917 121.681 119.800 -0.059 0.000 2.319 253 Q HA -0.010 4.330 4.340 -0.000 0.000 0.202 253 Q C 1.653 177.533 176.000 -0.201 0.000 0.896 253 Q CA 0.264 56.009 55.803 -0.097 0.000 0.942 253 Q CB 0.327 29.011 28.738 -0.090 0.000 1.083 253 Q HN 0.621 nan 8.270 nan 0.000 0.510 254 Q N 0.630 120.259 119.800 -0.285 0.000 2.112 254 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 254 Q C 1.780 177.774 176.000 -0.010 0.000 0.987 254 Q CA 1.428 56.995 55.803 -0.392 0.000 0.858 254 Q CB 0.035 28.535 28.738 -0.397 0.000 0.905 254 Q HN 0.425 nan 8.270 nan 0.000 0.420 255 E N 0.378 120.668 120.200 0.151 0.000 2.047 255 E HA -0.183 4.167 4.350 -0.000 0.000 0.191 255 E C 1.693 178.374 176.600 0.136 0.000 0.987 255 E CA 0.843 57.403 56.400 0.267 0.000 0.799 255 E CB 0.162 30.070 29.700 0.348 0.000 0.752 255 E HN 0.320 nan 8.360 nan 0.000 0.449 256 N N 1.182 119.925 118.700 0.072 0.000 2.120 256 N HA -0.143 4.597 4.740 -0.000 0.000 0.188 256 N C 1.358 176.887 175.510 0.032 0.000 1.024 256 N CA 1.181 54.260 53.050 0.050 0.000 0.852 256 N CB -0.329 38.175 38.487 0.028 0.000 1.003 256 N HN 0.223 nan 8.380 nan 0.000 0.424 257 D N 0.528 120.917 120.400 -0.018 0.000 2.117 257 D HA -0.085 4.555 4.640 -0.000 0.000 0.198 257 D C 1.990 178.365 176.300 0.125 0.000 0.982 257 D CA 0.341 54.347 54.000 0.011 0.000 0.828 257 D CB -0.120 40.591 40.800 -0.148 0.000 0.967 257 D HN 0.066 nan 8.370 nan 0.000 0.464 258 L N 1.371 122.693 121.223 0.164 0.000 2.012 258 L HA -0.150 4.190 4.340 -0.000 0.000 0.210 258 L C 2.192 179.095 176.870 0.056 0.000 1.073 258 L CA 1.631 56.554 54.840 0.137 0.000 0.748 258 L CB -0.843 41.274 42.059 0.097 0.000 0.891 258 L HN 0.016 nan 8.230 nan 0.000 0.431 259 K N -0.763 119.668 120.400 0.052 0.000 2.097 259 K HA -0.081 4.238 4.320 -0.000 0.000 0.206 259 K C 1.734 178.354 176.600 0.034 0.000 1.049 259 K CA 1.293 57.603 56.287 0.038 0.000 0.933 259 K CB -0.214 32.318 32.500 0.054 0.000 0.717 259 K HN 0.288 nan 8.250 nan 0.000 0.442 260 A N 0.387 123.232 122.820 0.042 0.000 2.252 260 A HA 0.180 4.500 4.320 -0.000 0.000 0.207 260 A C 1.356 178.959 177.584 0.032 0.000 1.194 260 A CA 0.828 52.886 52.037 0.035 0.000 0.809 260 A CB -0.437 18.585 19.000 0.037 0.000 0.814 260 A HN 0.443 nan 8.150 nan 0.000 0.482 261 G N -0.868 107.951 108.800 0.031 0.000 2.176 261 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.253 261 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.253 261 G C 0.119 175.037 174.900 0.030 0.000 0.979 261 G CA 0.201 45.311 45.100 0.017 0.000 0.641 261 G HN 0.520 nan 8.290 nan 0.000 0.530 262 I N 2.383 123.001 120.570 0.080 0.000 2.379 262 I HA 0.290 4.459 4.170 -0.000 0.000 0.290 262 I C 0.900 177.091 176.117 0.124 0.000 1.063 262 I CA -0.288 61.086 61.300 0.123 0.000 1.351 262 I CB 0.681 38.799 38.000 0.195 0.000 1.410 262 I HN -0.001 nan 8.210 nan 0.000 0.505 263 M N 8.062 127.632 119.600 -0.050 0.000 2.274 263 M HA 0.282 4.762 4.480 -0.000 0.000 0.344 263 M C -1.400 174.504 176.300 -0.659 0.000 1.161 263 M CA -2.392 52.734 55.300 -0.290 0.000 1.126 263 M CB 0.397 32.863 32.600 -0.222 0.000 1.522 263 M HN 0.155 nan 8.290 nan 0.000 0.461 264 P HA -0.261 nan 4.420 nan 0.000 0.220 264 P C 0.825 177.725 177.300 -0.666 0.000 1.155 264 P CA 1.940 64.081 63.100 -1.599 0.000 0.880 264 P CB -0.060 30.957 31.700 -1.140 0.000 0.790 265 E N -0.993 118.980 120.200 -0.378 0.000 2.338 265 E HA -0.046 4.304 4.350 -0.000 0.000 0.197 265 E C 0.885 177.431 176.600 -0.091 0.000 1.007 265 E CA 0.219 56.519 56.400 -0.167 0.000 0.849 265 E CB -0.485 29.142 29.700 -0.122 0.000 0.774 265 E HN 0.073 nan 8.360 nan 0.000 0.506 266 S N 0.737 116.382 115.700 -0.093 0.000 2.562 266 S HA 0.316 4.786 4.470 -0.000 0.000 0.281 266 S C 0.207 174.850 174.600 0.072 0.000 1.333 266 S CA -0.192 58.010 58.200 0.005 0.000 1.052 266 S CB 0.615 63.837 63.200 0.036 0.000 0.884 266 S HN 0.388 nan 8.310 nan 0.000 0.506 267 A N 3.425 126.282 122.820 0.062 0.000 2.477 267 A HA 0.527 4.847 4.320 -0.000 0.000 0.246 267 A C 1.530 179.176 177.584 0.102 0.000 1.078 267 A CA 0.221 52.304 52.037 0.076 0.000 0.770 267 A CB -0.959 18.072 19.000 0.051 0.000 1.011 267 A HN 2.210 nan 8.150 nan 0.000 0.494 268 G N 0.854 109.722 108.800 0.114 0.000 2.176 268 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.253 268 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.253 268 G C 0.217 175.196 174.900 0.131 0.000 0.979 268 G CA 0.326 45.489 45.100 0.105 0.000 0.641 268 G HN 1.521 nan 8.290 nan 0.000 0.530 269 F N 1.696 121.660 119.950 0.024 0.000 2.602 269 F HA 0.370 4.896 4.527 -0.000 0.000 0.367 269 F C 1.724 177.544 175.800 0.034 0.000 1.126 269 F CA 1.940 59.952 58.000 0.019 0.000 1.321 269 F CB 0.579 39.581 39.000 0.003 0.000 1.094 269 F HN 1.153 nan 8.300 nan 0.000 0.594 270 G N 3.230 111.502 108.800 -0.881 0.000 2.322 270 G HA2 -0.381 3.579 3.960 -0.000 0.000 0.264 270 G HA3 -0.381 3.579 3.960 -0.000 0.000 0.264 270 G C 0.455 175.238 174.900 -0.195 0.000 0.992 270 G CA 0.498 45.232 45.100 -0.611 0.000 0.624 270 G HN 0.770 nan 8.290 nan 0.000 0.543 271 E N 1.413 121.569 120.200 -0.073 0.000 2.608 271 E HA 0.205 4.554 4.350 -0.000 0.000 0.259 271 E C 0.166 176.798 176.600 0.054 0.000 0.951 271 E CA 0.357 56.772 56.400 0.026 0.000 0.945 271 E CB 0.299 30.034 29.700 0.057 0.000 0.916 271 E HN 0.375 nan 8.360 nan 0.000 0.477 272 D N 1.278 121.753 120.400 0.125 0.000 2.312 272 D HA 0.115 4.755 4.640 -0.000 0.000 0.248 272 D C -0.872 175.566 176.300 0.230 0.000 1.086 272 D CA -0.372 53.744 54.000 0.194 0.000 0.948 272 D CB 0.914 41.870 40.800 0.260 0.000 1.162 272 D HN 0.268 nan 8.370 nan 0.000 0.446 273 S N 2.029 117.846 115.700 0.196 0.000 2.541 273 S HA 0.411 4.881 4.470 -0.000 0.000 0.283 273 S C -1.936 172.515 174.600 -0.248 0.000 1.196 273 S CA -1.101 57.109 58.200 0.017 0.000 1.062 273 S CB 1.813 65.012 63.200 -0.001 0.000 1.009 273 S HN 0.284 nan 8.310 nan 0.000 0.502 274 P HA -0.266 nan 4.420 nan 0.000 0.217 274 P C 1.708 178.591 177.300 -0.696 0.000 1.162 274 P CA 1.481 63.775 63.100 -1.345 0.000 0.901 274 P CB -0.078 31.181 31.700 -0.734 0.000 0.793 275 M N -2.513 116.801 119.600 -0.477 0.000 2.195 275 M HA -0.262 4.218 4.480 -0.000 0.000 0.254 275 M C 0.806 176.835 176.300 -0.452 0.000 1.083 275 M CA 2.003 57.014 55.300 -0.483 0.000 1.069 275 M CB -0.334 31.883 32.600 -0.638 0.000 1.364 275 M HN -0.044 nan 8.290 nan 0.000 0.403 276 Y N -1.452 118.819 120.300 -0.049 0.000 2.507 276 Y HA 0.204 4.753 4.550 -0.000 0.000 0.254 276 Y C -0.225 175.811 175.900 0.227 0.000 1.171 276 Y CA -1.075 57.078 58.100 0.089 0.000 1.238 276 Y CB -0.376 38.146 38.460 0.105 0.000 1.148 276 Y HN 0.034 nan 8.280 nan 0.000 0.525 277 Y N 1.100 121.500 120.300 0.166 0.000 2.702 277 Y HA 0.241 4.791 4.550 -0.000 0.000 0.336 277 Y C 1.365 177.346 175.900 0.135 0.000 1.235 277 Y CA -0.433 57.759 58.100 0.152 0.000 1.492 277 Y CB 0.113 38.644 38.460 0.118 0.000 1.308 277 Y HN 0.128 nan 8.280 nan 0.000 0.589 278 G N 3.668 112.635 108.800 0.277 0.000 2.441 278 G HA2 0.317 4.277 3.960 -0.000 0.000 0.243 278 G HA3 0.317 4.277 3.960 -0.000 0.000 0.243 278 G C -0.337 174.594 174.900 0.051 0.000 1.281 278 G CA -0.590 44.485 45.100 -0.042 0.000 0.854 278 G HN 0.458 nan 8.290 nan 0.000 0.560 279 I N 1.642 122.134 120.570 -0.130 0.000 2.321 279 I HA 0.423 4.593 4.170 -0.000 0.000 0.291 279 I C 0.526 176.750 176.117 0.180 0.000 0.998 279 I CA -0.662 60.689 61.300 0.085 0.000 1.227 279 I CB 1.029 39.078 38.000 0.082 0.000 1.368 279 I HN 0.511 nan 8.210 nan 0.000 0.466 280 A N 7.492 130.580 122.820 0.446 0.000 2.330 280 A HA 0.668 4.988 4.320 -0.000 0.000 0.327 280 A C -0.311 177.576 177.584 0.504 0.000 1.155 280 A CA -0.690 51.733 52.037 0.643 0.000 0.803 280 A CB 1.346 20.824 19.000 0.796 0.000 1.208 280 A HN 0.694 nan 8.150 nan 0.000 0.477 281 K N 2.241 122.958 120.400 0.527 0.000 2.578 281 K HA 0.585 4.905 4.320 -0.000 0.000 0.250 281 K C -1.832 175.167 176.600 0.665 0.000 0.955 281 K CA -0.430 56.130 56.287 0.455 0.000 0.825 281 K CB 1.244 33.907 32.500 0.271 0.000 1.151 281 K HN 0.849 nan 8.250 nan 0.000 0.432 282 Y N 0.387 120.979 120.300 0.487 0.000 2.840 282 Y HA 0.577 5.126 4.550 -0.000 0.000 0.324 282 Y C -1.593 174.360 175.900 0.088 0.000 1.378 282 Y CA -1.460 56.871 58.100 0.386 0.000 1.077 282 Y CB 0.655 39.307 38.460 0.320 0.000 1.361 282 Y HN 0.553 nan 8.280 nan 0.000 0.459 283 R N 0.735 121.096 120.500 -0.232 0.000 2.750 283 R HA 0.698 5.038 4.340 -0.000 0.000 0.281 283 R C -1.230 174.993 176.300 -0.130 0.000 0.972 283 R CA -0.796 54.969 56.100 -0.558 0.000 0.912 283 R CB 1.498 31.181 30.300 -1.029 0.000 1.187 283 R HN 0.819 nan 8.270 nan 0.000 0.464 284 N N 1.551 120.159 118.700 -0.154 0.000 2.495 284 N HA 0.261 5.001 4.740 -0.000 0.000 0.294 284 N C 0.584 176.063 175.510 -0.053 0.000 1.276 284 N CA -0.413 52.633 53.050 -0.007 0.000 0.973 284 N CB 0.127 38.609 38.487 -0.007 0.000 1.143 284 N HN 0.687 nan 8.380 nan 0.000 0.589 285 A N -0.949 121.859 122.820 -0.020 0.000 2.178 285 A HA -0.111 4.209 4.320 -0.000 0.000 0.218 285 A C 1.209 178.764 177.584 -0.049 0.000 1.157 285 A CA 0.779 52.798 52.037 -0.030 0.000 0.689 285 A CB -0.858 18.135 19.000 -0.012 0.000 0.787 285 A HN 0.673 nan 8.150 nan 0.000 0.465 286 N N -0.926 117.737 118.700 -0.061 0.000 2.422 286 N HA 0.080 4.819 4.740 -0.000 0.000 0.181 286 N C 1.252 176.707 175.510 -0.093 0.000 1.080 286 N CA 0.967 53.979 53.050 -0.063 0.000 0.893 286 N CB 0.342 38.797 38.487 -0.054 0.000 0.973 286 N HN 0.619 nan 8.380 nan 0.000 0.456 287 G N 1.152 109.863 108.800 -0.148 0.000 2.175 287 G HA2 -0.204 3.756 3.960 -0.000 0.000 0.244 287 G HA3 -0.204 3.756 3.960 -0.000 0.000 0.244 287 G C -0.315 174.404 174.900 -0.301 0.000 0.982 287 G CA -0.150 44.819 45.100 -0.218 0.000 0.641 287 G HN 0.263 nan 8.290 nan 0.000 0.527 288 D N -0.235 120.028 120.400 -0.229 0.000 2.372 288 D HA 0.354 4.993 4.640 -0.000 0.000 0.243 288 D C 0.301 176.424 176.300 -0.296 0.000 1.121 288 D CA 0.216 54.110 54.000 -0.177 0.000 0.898 288 D CB 0.604 41.344 40.800 -0.099 0.000 1.202 288 D HN 0.316 nan 8.370 nan 0.000 0.428 289 W N 1.002 122.243 121.300 -0.098 0.000 2.381 289 W HA 0.471 5.131 4.660 -0.000 0.000 0.329 289 W C 0.257 176.646 176.519 -0.216 0.000 1.157 289 W CA -0.494 56.768 57.345 -0.140 0.000 1.240 289 W CB 0.885 30.300 29.460 -0.075 0.000 1.199 289 W HN 0.049 nan 8.180 nan 0.000 0.579 290 I N 2.336 122.893 120.570 -0.022 0.000 2.534 290 I HA 0.122 4.292 4.170 -0.000 0.000 0.286 290 I C -0.937 175.147 176.117 -0.054 0.000 1.094 290 I CA -0.817 60.363 61.300 -0.201 0.000 1.055 290 I CB 2.026 39.647 38.000 -0.632 0.000 1.225 290 I HN 0.342 nan 8.210 nan 0.000 0.435 291 E N 7.916 128.137 120.200 0.035 0.000 2.141 291 E HA 0.443 4.793 4.350 -0.000 0.000 0.259 291 E C -1.189 175.470 176.600 0.098 0.000 0.883 291 E CA -0.593 55.866 56.400 0.097 0.000 0.744 291 E CB 0.996 30.737 29.700 0.068 0.000 1.150 291 E HN 0.573 nan 8.360 nan 0.000 0.420 292 K N 2.273 122.766 120.400 0.154 0.000 2.466 292 K HA 0.456 4.776 4.320 -0.000 0.000 0.260 292 K C -0.659 176.060 176.600 0.197 0.000 1.011 292 K CA -1.083 55.290 56.287 0.143 0.000 0.871 292 K CB 1.575 34.144 32.500 0.115 0.000 1.404 292 K HN 0.240 nan 8.250 nan 0.000 0.450 293 Q N 0.681 120.590 119.800 0.183 0.000 2.222 293 Q HA 0.384 4.724 4.340 -0.000 0.000 0.252 293 Q C -0.729 175.397 176.000 0.210 0.000 0.926 293 Q CA -1.032 54.912 55.803 0.235 0.000 0.899 293 Q CB 1.435 30.335 28.738 0.270 0.000 1.250 293 Q HN 0.400 nan 8.270 nan 0.000 0.441 294 I N 2.797 123.516 120.570 0.250 0.000 2.359 294 I HA 0.169 4.339 4.170 -0.000 0.000 0.284 294 I C 0.081 176.141 176.117 -0.095 0.000 1.018 294 I CA -0.850 60.533 61.300 0.138 0.000 1.173 294 I CB 0.870 39.033 38.000 0.271 0.000 1.326 294 I HN 0.408 nan 8.210 nan 0.000 0.462 295 K N 4.874 125.083 120.400 -0.318 0.000 2.437 295 K HA 0.023 4.343 4.320 -0.000 0.000 0.277 295 K C -0.143 176.176 176.600 -0.468 0.000 1.073 295 K CA 0.297 56.114 56.287 -0.783 0.000 1.105 295 K CB 0.244 32.491 32.500 -0.422 0.000 0.881 295 K HN 0.571 nan 8.250 nan 0.000 0.475 296 T N 7.401 121.656 114.554 -0.498 0.000 2.908 296 T HA 0.085 4.435 4.350 -0.000 0.000 0.301 296 T C -2.174 172.484 174.700 -0.071 0.000 1.019 296 T CA -0.739 61.295 62.100 -0.109 0.000 1.152 296 T CB 0.413 69.323 68.868 0.071 0.000 0.966 296 T HN 0.374 nan 8.240 nan 0.000 0.540 297 P HA 0.211 nan 4.420 nan 0.000 0.279 297 P C 0.023 177.346 177.300 0.038 0.000 1.239 297 P CA -0.732 62.364 63.100 -0.006 0.000 0.789 297 P CB 0.523 32.215 31.700 -0.013 0.000 0.933 298 L N 2.402 123.655 121.223 0.050 0.000 2.499 298 L HA 0.225 4.565 4.340 -0.000 0.000 0.273 298 L C 0.702 177.630 176.870 0.095 0.000 1.195 298 L CA 0.466 55.349 54.840 0.072 0.000 0.882 298 L CB -0.116 41.990 42.059 0.078 0.000 1.133 298 L HN 0.495 nan 8.230 nan 0.000 0.483 299 G N 3.221 112.075 108.800 0.090 0.000 2.356 299 G HA2 0.343 4.303 3.960 -0.000 0.000 0.322 299 G HA3 0.343 4.303 3.960 -0.000 0.000 0.322 299 G C -1.295 173.672 174.900 0.111 0.000 1.125 299 G CA -0.287 44.882 45.100 0.116 0.000 0.885 299 G HN 0.632 nan 8.290 nan 0.000 0.467 300 D N 1.492 121.977 120.400 0.141 0.000 2.402 300 D HA 0.166 4.806 4.640 -0.000 0.000 0.252 300 D C 0.202 176.528 176.300 0.043 0.000 1.294 300 D CA -0.681 53.401 54.000 0.137 0.000 0.948 300 D CB 0.915 41.783 40.800 0.112 0.000 1.202 300 D HN 0.231 nan 8.370 nan 0.000 0.561 301 Y N 2.021 122.240 120.300 -0.134 0.000 2.384 301 Y HA 0.006 4.555 4.550 -0.000 0.000 0.289 301 Y C 2.334 177.964 175.900 -0.449 0.000 1.152 301 Y CA 1.253 59.131 58.100 -0.370 0.000 1.258 301 Y CB -0.579 37.545 38.460 -0.560 0.000 0.979 301 Y HN 0.551 nan 8.280 nan 0.000 0.549 302 G N -0.299 108.308 108.800 -0.321 0.000 2.422 302 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.218 302 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.218 302 G C 1.792 176.705 174.900 0.022 0.000 1.140 302 G CA 0.311 45.439 45.100 0.046 0.000 0.775 302 G HN 0.301 nan 8.290 nan 0.000 0.545 303 R N -0.923 119.413 120.500 -0.273 0.000 2.276 303 R HA -0.139 4.201 4.340 -0.000 0.000 0.243 303 R C 1.998 177.974 176.300 -0.541 0.000 1.161 303 R CA 1.031 56.797 56.100 -0.556 0.000 1.007 303 R CB -0.386 29.260 30.300 -1.091 0.000 0.867 303 R HN 0.499 nan 8.270 nan 0.000 0.472 304 F N -0.436 119.267 119.950 -0.411 0.000 2.118 304 F HA -0.157 4.370 4.527 -0.000 0.000 0.293 304 F C 1.560 177.363 175.800 0.004 0.000 1.102 304 F CA 1.255 59.227 58.000 -0.046 0.000 1.247 304 F CB -0.216 38.780 39.000 -0.006 0.000 1.017 304 F HN -0.104 nan 8.300 nan 0.000 0.475 305 Y N 0.887 121.404 120.300 0.362 0.000 2.403 305 Y HA -0.226 4.324 4.550 -0.000 0.000 0.291 305 Y C 2.257 178.237 175.900 0.134 0.000 1.143 305 Y CA 1.573 59.843 58.100 0.284 0.000 1.257 305 Y CB -0.694 37.947 38.460 0.303 0.000 0.984 305 Y HN 0.164 nan 8.280 nan 0.000 0.550 306 D N -0.659 119.844 120.400 0.171 0.000 2.183 306 D HA -0.097 4.543 4.640 -0.000 0.000 0.203 306 D C 2.158 178.513 176.300 0.092 0.000 0.969 306 D CA 1.143 55.199 54.000 0.093 0.000 0.842 306 D CB -0.063 40.740 40.800 0.005 0.000 0.957 306 D HN 0.390 nan 8.370 nan 0.000 0.484 307 A N 1.448 124.254 122.820 -0.023 0.000 1.855 307 A HA 0.099 4.419 4.320 -0.000 0.000 0.213 307 A C 2.339 179.873 177.584 -0.085 0.000 1.195 307 A CA 1.527 53.517 52.037 -0.077 0.000 0.610 307 A CB -0.638 18.248 19.000 -0.191 0.000 0.837 307 A HN 0.192 nan 8.150 nan 0.000 0.444 308 A N -1.634 121.086 122.820 -0.167 0.000 2.076 308 A HA -0.103 4.217 4.320 -0.000 0.000 0.220 308 A C 2.016 179.635 177.584 0.058 0.000 1.160 308 A CA 1.673 53.657 52.037 -0.088 0.000 0.653 308 A CB -0.737 18.222 19.000 -0.068 0.000 0.801 308 A HN 0.745 nan 8.150 nan 0.000 0.455 309 Y N 0.639 120.946 120.300 0.011 0.000 2.109 309 Y HA -0.169 4.381 4.550 -0.000 0.000 0.285 309 Y C 1.954 177.861 175.900 0.011 0.000 1.131 309 Y CA 2.026 60.150 58.100 0.040 0.000 1.121 309 Y CB -0.509 37.988 38.460 0.062 0.000 0.987 309 Y HN 0.379 nan 8.280 nan 0.000 0.495 310 D N -0.669 119.772 120.400 0.067 0.000 2.087 310 D HA -0.193 4.447 4.640 -0.000 0.000 0.192 310 D C 2.096 178.333 176.300 -0.106 0.000 0.993 310 D CA 2.563 56.536 54.000 -0.045 0.000 0.828 310 D CB -0.358 40.469 40.800 0.045 0.000 0.968 310 D HN 0.365 nan 8.370 nan 0.000 0.448 311 T N 0.298 114.811 114.554 -0.069 0.000 2.802 311 T HA -0.159 4.191 4.350 -0.000 0.000 0.269 311 T C 1.634 176.282 174.700 -0.086 0.000 1.062 311 T CA 0.659 62.716 62.100 -0.071 0.000 1.133 311 T CB 0.004 68.831 68.868 -0.068 0.000 0.852 311 T HN 0.148 nan 8.240 nan 0.000 0.485 312 I N -0.477 120.021 120.570 -0.121 0.000 2.731 312 I HA 0.111 4.281 4.170 -0.000 0.000 0.260 312 I C 2.304 178.311 176.117 -0.182 0.000 1.138 312 I CA 0.592 61.816 61.300 -0.127 0.000 1.461 312 I CB -0.870 37.068 38.000 -0.103 0.000 1.128 312 I HN 0.148 nan 8.210 nan 0.000 0.438 313 V N 1.489 121.215 119.914 -0.313 0.000 2.398 313 V HA -0.017 4.102 4.120 -0.000 0.000 0.236 313 V C 1.379 177.360 176.094 -0.187 0.000 1.054 313 V CA 1.428 63.541 62.300 -0.312 0.000 1.060 313 V CB -0.273 31.197 31.823 -0.588 0.000 0.707 313 V HN 0.287 nan 8.190 nan 0.000 0.480 314 N N 1.046 119.642 118.700 -0.174 0.000 2.434 314 N HA 0.217 4.957 4.740 -0.000 0.000 0.196 314 N C 1.096 176.567 175.510 -0.065 0.000 1.183 314 N CA 0.848 53.847 53.050 -0.085 0.000 0.849 314 N CB 0.013 38.472 38.487 -0.046 0.000 0.992 314 N HN 0.731 nan 8.380 nan 0.000 0.460 315 G N -0.130 108.622 108.800 -0.079 0.000 2.269 315 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.277 315 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.277 315 G C 0.417 175.291 174.900 -0.044 0.000 1.008 315 G CA 0.462 45.528 45.100 -0.057 0.000 0.774 315 G HN 0.622 nan 8.290 nan 0.000 0.511 316 A N 0.613 123.407 122.820 -0.043 0.000 2.492 316 A HA 0.552 4.872 4.320 -0.000 0.000 0.236 316 A C -0.764 176.800 177.584 -0.032 0.000 1.078 316 A CA -0.226 51.794 52.037 -0.028 0.000 0.773 316 A CB 0.168 19.159 19.000 -0.016 0.000 1.023 316 A HN 0.389 nan 8.150 nan 0.000 0.504 317 P HA 0.003 nan 4.420 nan 0.000 0.260 317 P C -0.459 176.815 177.300 -0.043 0.000 1.185 317 P CA 0.146 63.227 63.100 -0.031 0.000 0.763 317 P CB 0.181 31.867 31.700 -0.024 0.000 0.776 318 K N 3.338 123.708 120.400 -0.049 0.000 2.491 318 K HA -0.086 4.234 4.320 -0.000 0.000 0.279 318 K C 1.329 177.882 176.600 -0.077 0.000 1.026 318 K CA -0.444 55.803 56.287 -0.068 0.000 1.070 318 K CB 0.131 32.597 32.500 -0.057 0.000 0.887 318 K HN 0.221 nan 8.250 nan 0.000 0.481 319 L N 5.556 126.710 121.223 -0.114 0.000 1.971 319 L HA -0.148 4.192 4.340 -0.000 0.000 0.215 319 L C 0.285 177.104 176.870 -0.085 0.000 1.072 319 L CA 1.791 56.565 54.840 -0.110 0.000 0.758 319 L CB -0.050 41.891 42.059 -0.197 0.000 0.889 319 L HN 0.488 nan 8.230 nan 0.000 0.433 320 V N 1.902 121.769 119.914 -0.079 0.000 2.338 320 V HA 0.141 4.260 4.120 -0.000 0.000 0.255 320 V C 0.354 176.398 176.094 -0.083 0.000 1.082 320 V CA -0.837 61.422 62.300 -0.068 0.000 0.951 320 V CB 0.114 31.913 31.823 -0.040 0.000 1.102 320 V HN 0.214 nan 8.190 nan 0.000 0.489 321 K N 3.103 123.457 120.400 -0.076 0.000 2.485 321 K HA 0.040 4.360 4.320 -0.000 0.000 0.277 321 K C 1.128 177.678 176.600 -0.083 0.000 0.990 321 K CA 0.202 56.449 56.287 -0.067 0.000 0.994 321 K CB 0.185 32.653 32.500 -0.052 0.000 0.906 321 K HN 0.513 nan 8.250 nan 0.000 0.488 322 D N 2.389 122.746 120.400 -0.071 0.000 2.263 322 D HA -0.143 4.497 4.640 -0.000 0.000 0.208 322 D C 0.751 177.010 176.300 -0.067 0.000 0.971 322 D CA 1.116 55.070 54.000 -0.077 0.000 0.867 322 D CB 0.370 41.143 40.800 -0.045 0.000 0.929 322 D HN 0.575 nan 8.370 nan 0.000 0.492 323 E N 0.818 120.987 120.200 -0.051 0.000 2.107 323 E HA -0.116 4.233 4.350 -0.000 0.000 0.191 323 E C 1.911 178.483 176.600 -0.046 0.000 0.982 323 E CA 0.639 57.017 56.400 -0.037 0.000 0.809 323 E CB 0.065 29.750 29.700 -0.024 0.000 0.756 323 E HN 0.398 nan 8.360 nan 0.000 0.459 324 E N 1.171 121.333 120.200 -0.064 0.000 2.028 324 E HA -0.107 4.243 4.350 -0.000 0.000 0.190 324 E C 2.222 178.755 176.600 -0.111 0.000 0.984 324 E CA 0.757 57.112 56.400 -0.075 0.000 0.800 324 E CB -0.171 29.479 29.700 -0.084 0.000 0.758 324 E HN 0.191 nan 8.360 nan 0.000 0.448 325 A N 1.504 124.230 122.820 -0.156 0.000 1.884 325 A HA -0.218 4.102 4.320 -0.000 0.000 0.219 325 A C 2.512 179.996 177.584 -0.166 0.000 1.197 325 A CA 1.879 53.776 52.037 -0.234 0.000 0.637 325 A CB -1.101 17.682 19.000 -0.362 0.000 0.827 325 A HN 0.218 nan 8.150 nan 0.000 0.450 326 V N -0.485 119.366 119.914 -0.106 0.000 2.427 326 V HA -0.183 3.937 4.120 -0.000 0.000 0.248 326 V C 2.518 178.592 176.094 -0.033 0.000 1.051 326 V CA 3.010 65.281 62.300 -0.047 0.000 1.048 326 V CB -0.890 30.922 31.823 -0.019 0.000 0.666 326 V HN 0.654 nan 8.190 nan 0.000 0.456 327 T N 0.930 115.462 114.554 -0.037 0.000 2.674 327 T HA -0.164 4.185 4.350 -0.000 0.000 0.265 327 T C 1.780 176.461 174.700 -0.032 0.000 1.039 327 T CA 1.784 63.876 62.100 -0.014 0.000 1.150 327 T CB -0.472 68.390 68.868 -0.010 0.000 0.864 327 T HN 0.535 nan 8.240 nan 0.000 0.427 328 N N 1.420 120.072 118.700 -0.079 0.000 2.036 328 N HA -0.100 4.640 4.740 -0.000 0.000 0.195 328 N C 1.849 177.260 175.510 -0.165 0.000 1.037 328 N CA 1.200 54.170 53.050 -0.134 0.000 0.855 328 N CB -0.449 37.927 38.487 -0.185 0.000 1.033 328 N HN 0.283 nan 8.380 nan 0.000 0.423 329 I N 1.562 122.053 120.570 -0.133 0.000 2.286 329 I HA -0.162 4.008 4.170 -0.000 0.000 0.248 329 I C 2.349 178.428 176.117 -0.063 0.000 1.115 329 I CA 0.864 62.096 61.300 -0.114 0.000 1.392 329 I CB -1.233 36.756 38.000 -0.018 0.000 1.065 329 I HN 0.301 nan 8.210 nan 0.000 0.418 330 E N 1.549 121.737 120.200 -0.020 0.000 2.038 330 E HA -0.218 4.132 4.350 -0.000 0.000 0.195 330 E C 2.374 178.972 176.600 -0.002 0.000 1.000 330 E CA 1.551 57.961 56.400 0.017 0.000 0.803 330 E CB -0.012 29.738 29.700 0.083 0.000 0.750 330 E HN 0.451 nan 8.360 nan 0.000 0.448 331 I N 0.593 121.189 120.570 0.044 0.000 2.226 331 I HA -0.261 3.909 4.170 -0.000 0.000 0.245 331 I C 2.548 178.742 176.117 0.128 0.000 1.100 331 I CA 0.492 61.881 61.300 0.149 0.000 1.374 331 I CB -0.303 37.795 38.000 0.164 0.000 1.057 331 I HN 0.208 nan 8.210 nan 0.000 0.413 332 L N 0.934 122.096 121.223 -0.101 0.000 2.046 332 L HA -0.215 4.124 4.340 -0.000 0.000 0.208 332 L C 2.513 179.447 176.870 0.107 0.000 1.077 332 L CA 1.872 56.539 54.840 -0.288 0.000 0.747 332 L CB -0.671 40.914 42.059 -0.792 0.000 0.896 332 L HN 0.292 nan 8.230 nan 0.000 0.432 333 E N -0.480 119.771 120.200 0.085 0.000 2.008 333 E HA -0.225 4.124 4.350 -0.000 0.000 0.191 333 E C 1.763 178.422 176.600 0.098 0.000 0.986 333 E CA 1.460 57.977 56.400 0.194 0.000 0.807 333 E CB -0.223 29.531 29.700 0.090 0.000 0.766 333 E HN 0.546 nan 8.360 nan 0.000 0.450 334 N N -0.090 118.533 118.700 -0.128 0.000 2.586 334 N HA -0.129 4.611 4.740 -0.000 0.000 0.191 334 N C 1.441 176.729 175.510 -0.370 0.000 1.085 334 N CA 0.607 53.467 53.050 -0.316 0.000 0.921 334 N CB -0.205 37.718 38.487 -0.940 0.000 0.954 334 N HN 0.296 nan 8.380 nan 0.000 0.448 335 G N -1.027 107.424 108.800 -0.581 0.000 2.625 335 G HA2 -0.133 3.826 3.960 -0.000 0.000 0.214 335 G HA3 -0.133 3.826 3.960 -0.000 0.000 0.214 335 G C 0.532 174.743 174.900 -1.148 0.000 1.132 335 G CA 0.328 44.514 45.100 -1.522 0.000 0.782 335 G HN 0.324 nan 8.290 nan 0.000 0.538 336 F N -0.534 119.257 119.950 -0.265 0.000 2.729 336 F HA 0.447 4.974 4.527 -0.000 0.000 0.315 336 F C 2.182 177.928 175.800 -0.090 0.000 1.102 336 F CA -0.242 57.673 58.000 -0.142 0.000 1.204 336 F CB 0.398 39.350 39.000 -0.081 0.000 1.052 336 F HN 0.109 nan 8.300 nan 0.000 0.551 337 A N 0.921 123.755 122.820 0.024 0.000 1.917 337 A HA 0.265 4.584 4.320 -0.000 0.000 0.219 337 A C 1.321 178.930 177.584 0.043 0.000 1.182 337 A CA 1.687 53.744 52.037 0.033 0.000 0.633 337 A CB -0.550 18.461 19.000 0.017 0.000 0.819 337 A HN 0.260 nan 8.150 nan 0.000 0.448 338 A N -1.673 121.165 122.820 0.030 0.000 2.539 338 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 338 A C -2.930 174.665 177.584 0.019 0.000 1.073 338 A CA -1.616 50.442 52.037 0.035 0.000 0.700 338 A CB 0.326 19.354 19.000 0.048 0.000 1.296 338 A HN 0.060 nan 8.150 nan 0.000 0.405 339 P HA 0.045 nan 4.420 nan 0.000 0.266 339 P C 0.105 177.408 177.300 0.005 0.000 1.180 339 P CA 0.501 63.611 63.100 0.016 0.000 0.765 339 P CB 0.473 32.185 31.700 0.020 0.000 0.806 340 S N 2.556 118.251 115.700 -0.008 0.000 2.586 340 S HA 0.454 4.923 4.470 -0.000 0.000 0.274 340 S C -1.856 172.750 174.600 0.011 0.000 1.281 340 S CA -1.171 57.025 58.200 -0.007 0.000 1.035 340 S CB -0.291 62.891 63.200 -0.030 0.000 0.962 340 S HN 0.269 nan 8.310 nan 0.000 0.512 341 P HA 0.510 nan 4.420 nan 0.000 0.276 341 P C -1.011 176.320 177.300 0.052 0.000 1.261 341 P CA -0.523 62.600 63.100 0.039 0.000 0.800 341 P CB 0.971 32.695 31.700 0.039 0.000 1.066 342 S N -1.272 114.481 115.700 0.088 0.000 2.688 342 S HA 0.643 5.113 4.470 -0.000 0.000 0.275 342 S C -0.814 173.835 174.600 0.082 0.000 1.175 342 S CA -0.632 57.632 58.200 0.107 0.000 0.818 342 S CB 1.321 64.620 63.200 0.165 0.000 1.157 342 S HN 0.349 nan 8.310 nan 0.000 0.482 343 V N 1.221 121.185 119.914 0.083 0.000 3.049 343 V HA 0.747 4.867 4.120 -0.000 0.000 0.309 343 V C -1.855 174.318 176.094 0.131 0.000 1.148 343 V CA -0.664 61.648 62.300 0.019 0.000 0.990 343 V CB 1.878 33.686 31.823 -0.025 0.000 1.039 343 V HN 0.940 nan 8.190 nan 0.000 0.430 344 Y N 2.135 122.382 120.300 -0.089 0.000 2.333 344 Y HA 0.535 5.085 4.550 -0.000 0.000 0.319 344 Y C -0.743 175.121 175.900 -0.061 0.000 1.200 344 Y CA -0.717 57.367 58.100 -0.026 0.000 1.084 344 Y CB 1.468 39.978 38.460 0.084 0.000 1.268 344 Y HN 0.649 nan 8.280 nan 0.000 0.422 345 K N 4.850 124.886 120.400 -0.605 0.000 2.106 345 K HA 0.667 4.987 4.320 -0.000 0.000 0.246 345 K C -1.420 174.752 176.600 -0.714 0.000 0.987 345 K CA -0.858 55.130 56.287 -0.497 0.000 0.904 345 K CB 1.519 33.838 32.500 -0.301 0.000 1.071 345 K HN 0.456 nan 8.250 nan 0.000 0.453 346 L N 0.000 121.003 121.223 -0.366 0.000 2.949 346 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 346 L CA 0.000 54.697 54.840 -0.239 0.000 0.813 346 L CB 0.000 42.000 42.059 -0.099 0.000 0.961 346 L HN 0.000 nan 8.230 nan 0.000 0.502