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 1zj4_1_A DATA FIRST_RESID 1 DATA SEQUENCE MLTEGISIQS YDGHTFGALV GSPAKAPAPV IVIAQDIFGV NAFMRETVSW DATA SEQUENCE LVDQGYAAVC PDLYARQAPG TALDPQDERQ REQAYKLWQA FDMEAGVGDL DATA SEQUENCE EAAIRYARHQ PYSNGKVGLV GYXLGGALAF LVAAKGYVDR AVGYYGVGLE DATA SEQUENCE KQLNKVPEVK HPALFHMGGQ DHFVPAPSRQ LITEGFGANP LLQVHWYEEA DATA SEQUENCE GHSFARTSSS GYVASAAALA NERTLDFLAP LQS VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.323 55.300 0.039 0.000 0.988 1 M CB 0.000 32.616 32.600 0.026 0.000 1.302 2 L N 0.596 121.844 121.223 0.042 0.000 2.327 2 L HA 0.750 5.091 4.340 0.002 0.000 0.258 2 L C 0.030 176.921 176.870 0.036 0.000 1.024 2 L CA -0.955 53.911 54.840 0.044 0.000 0.825 2 L CB 2.452 44.542 42.059 0.052 0.000 1.386 2 L HN 0.842 nan 8.230 nan 0.000 0.417 3 T N 0.768 115.344 114.554 0.036 0.000 2.737 3 T HA 0.138 4.489 4.350 0.002 0.000 0.296 3 T C -0.092 174.623 174.700 0.026 0.000 0.922 3 T CA -0.311 61.810 62.100 0.035 0.000 1.079 3 T CB 0.070 68.968 68.868 0.050 0.000 0.892 3 T HN 0.410 nan 8.240 nan 0.000 0.514 4 E N 1.605 121.820 120.200 0.024 0.000 2.502 4 E HA 0.251 4.602 4.350 0.002 0.000 0.261 4 E C 1.385 177.993 176.600 0.013 0.000 0.974 4 E CA 0.847 57.257 56.400 0.017 0.000 0.936 4 E CB 0.227 29.937 29.700 0.017 0.000 0.926 4 E HN 0.946 nan 8.360 nan 0.000 0.459 5 G N 3.077 111.878 108.800 0.002 0.000 2.241 5 G HA2 -0.250 3.711 3.960 0.002 0.000 0.244 5 G HA3 -0.250 3.711 3.960 0.002 0.000 0.244 5 G C 0.303 175.192 174.900 -0.018 0.000 0.998 5 G CA -0.253 44.844 45.100 -0.004 0.000 0.621 5 G HN 0.460 nan 8.290 nan 0.000 0.519 6 I N 1.765 122.321 120.570 -0.023 0.000 2.471 6 I HA 0.538 4.709 4.170 0.002 0.000 0.286 6 I C 0.366 176.394 176.117 -0.148 0.000 1.079 6 I CA 0.353 61.613 61.300 -0.066 0.000 1.398 6 I CB 1.133 39.097 38.000 -0.060 0.000 1.403 6 I HN 0.157 nan 8.210 nan 0.000 0.530 7 S N 7.551 123.121 115.700 -0.216 0.000 2.677 7 S HA 0.656 5.127 4.470 0.002 0.000 0.283 7 S C -0.798 173.544 174.600 -0.429 0.000 1.159 7 S CA -0.538 57.487 58.200 -0.293 0.000 1.001 7 S CB 0.863 63.947 63.200 -0.194 0.000 1.032 7 S HN 0.394 nan 8.310 nan 0.000 0.487 8 I N 3.923 124.060 120.570 -0.722 0.000 2.433 8 I HA 0.424 4.595 4.170 0.002 0.000 0.292 8 I C 0.108 175.694 176.117 -0.885 0.000 1.001 8 I CA -0.583 60.220 61.300 -0.829 0.000 1.119 8 I CB 1.909 39.276 38.000 -1.055 0.000 1.289 8 I HN 0.534 nan 8.210 nan 0.000 0.438 9 Q N 4.346 123.874 119.800 -0.454 0.000 2.256 9 Q HA 0.383 4.724 4.340 0.002 0.000 0.254 9 Q C -0.584 175.328 176.000 -0.146 0.000 0.916 9 Q CA -0.168 55.456 55.803 -0.299 0.000 0.932 9 Q CB 1.769 30.411 28.738 -0.160 0.000 1.207 9 Q HN 0.745 nan 8.270 nan 0.000 0.426 10 S N 1.485 117.163 115.700 -0.038 0.000 2.719 10 S HA 0.153 4.624 4.470 0.002 0.000 0.285 10 S C 0.802 175.412 174.600 0.017 0.000 1.137 10 S CA -0.347 57.927 58.200 0.123 0.000 1.012 10 S CB 0.168 63.523 63.200 0.258 0.000 1.134 10 S HN 0.686 nan 8.310 nan 0.000 0.544 11 Y N 0.748 121.113 120.300 0.109 0.000 2.241 11 Y HA -0.069 4.482 4.550 0.002 0.000 0.286 11 Y C 1.189 177.128 175.900 0.065 0.000 1.166 11 Y CA 1.720 59.861 58.100 0.068 0.000 1.203 11 Y CB -0.583 37.913 38.460 0.059 0.000 0.977 11 Y HN 0.547 nan 8.280 nan 0.000 0.529 12 D N -1.460 118.711 120.400 -0.382 0.000 2.538 12 D HA 0.260 4.901 4.640 0.002 0.000 0.231 12 D C 1.643 177.876 176.300 -0.112 0.000 1.229 12 D CA 0.089 53.977 54.000 -0.186 0.000 0.828 12 D CB 0.165 40.801 40.800 -0.273 0.000 1.035 12 D HN 0.527 nan 8.370 nan 0.000 0.495 13 G N 0.730 109.475 108.800 -0.092 0.000 2.225 13 G HA2 -0.334 3.627 3.960 0.002 0.000 0.254 13 G HA3 -0.334 3.627 3.960 0.002 0.000 0.254 13 G C 0.216 175.085 174.900 -0.052 0.000 0.988 13 G CA 0.335 45.401 45.100 -0.056 0.000 0.625 13 G HN 0.756 nan 8.290 nan 0.000 0.527 14 H N 2.021 121.009 119.070 -0.137 0.000 3.001 14 H HA 0.497 5.054 4.556 0.001 0.000 0.334 14 H C 0.856 176.171 175.328 -0.021 0.000 1.034 14 H CA 1.333 57.339 56.048 -0.068 0.000 1.420 14 H CB 0.574 30.287 29.762 -0.083 0.000 1.405 14 H HN 0.482 nan 8.280 nan 0.000 0.593 15 T N 3.456 117.607 114.554 -0.672 0.000 2.885 15 T HA 0.598 4.949 4.350 0.002 0.000 0.285 15 T C -0.741 173.571 174.700 -0.648 0.000 1.019 15 T CA -0.791 60.944 62.100 -0.608 0.000 1.010 15 T CB 1.126 69.778 68.868 -0.361 0.000 1.022 15 T HN 0.545 nan 8.240 nan 0.000 0.466 16 F N -1.061 118.659 119.950 -0.383 0.000 2.631 16 F HA 0.841 5.369 4.527 0.001 0.000 0.308 16 F C 0.158 175.881 175.800 -0.128 0.000 1.097 16 F CA -1.425 56.459 58.000 -0.193 0.000 0.952 16 F CB 0.807 39.783 39.000 -0.040 0.000 1.307 16 F HN 0.909 nan 8.300 nan 0.000 0.450 17 G N 0.018 108.889 108.800 0.119 0.000 2.588 17 G HA2 0.716 4.677 3.960 0.002 0.000 0.281 17 G HA3 0.716 4.677 3.960 0.002 0.000 0.281 17 G C -1.358 173.622 174.900 0.133 0.000 1.236 17 G CA -0.310 44.816 45.100 0.044 0.000 0.969 17 G HN 1.412 nan 8.290 nan 0.000 0.504 18 A N -1.224 121.626 122.820 0.049 0.000 2.605 18 A HA 0.552 4.873 4.320 0.002 0.000 0.294 18 A C -1.554 176.062 177.584 0.053 0.000 1.062 18 A CA -0.590 51.489 52.037 0.071 0.000 0.682 18 A CB 1.624 20.640 19.000 0.026 0.000 1.278 18 A HN 1.272 nan 8.150 nan 0.000 0.410 19 L N 1.893 123.154 121.223 0.064 0.000 2.265 19 L HA 0.700 5.041 4.340 0.002 0.000 0.288 19 L C -0.923 175.992 176.870 0.075 0.000 1.058 19 L CA -0.076 54.798 54.840 0.056 0.000 0.809 19 L CB 1.154 43.237 42.059 0.041 0.000 1.179 19 L HN 0.476 nan 8.230 nan 0.000 0.429 20 V N 4.349 124.314 119.914 0.085 0.000 2.555 20 V HA 0.764 4.885 4.120 0.002 0.000 0.302 20 V C 0.418 176.560 176.094 0.080 0.000 1.038 20 V CA -0.414 61.960 62.300 0.123 0.000 0.887 20 V CB 1.628 33.566 31.823 0.191 0.000 0.991 20 V HN 0.888 nan 8.190 nan 0.000 0.434 21 G N 2.278 111.114 108.800 0.060 0.000 2.605 21 G HA2 0.538 4.499 3.960 0.002 0.000 0.304 21 G HA3 0.538 4.499 3.960 0.002 0.000 0.304 21 G C -0.074 174.774 174.900 -0.086 0.000 1.333 21 G CA -0.307 44.792 45.100 -0.002 0.000 0.973 21 G HN 0.840 nan 8.290 nan 0.000 0.507 22 S N 3.672 119.280 115.700 -0.153 0.000 2.585 22 S HA 0.564 5.035 4.470 0.002 0.000 0.273 22 S C -1.946 172.433 174.600 -0.368 0.000 1.339 22 S CA -1.017 56.926 58.200 -0.429 0.000 1.028 22 S CB 1.634 64.653 63.200 -0.303 0.000 0.906 22 S HN 0.493 nan 8.310 nan 0.000 0.528 23 P HA 0.260 nan 4.420 nan 0.000 0.274 23 P C 0.582 177.766 177.300 -0.193 0.000 1.237 23 P CA -0.413 62.515 63.100 -0.287 0.000 0.793 23 P CB 0.761 32.289 31.700 -0.286 0.000 0.977 24 A N 1.609 124.349 122.820 -0.134 0.000 1.930 24 A HA -0.085 4.236 4.320 0.002 0.000 0.217 24 A C 0.994 178.527 177.584 -0.085 0.000 1.175 24 A CA 1.709 53.690 52.037 -0.094 0.000 0.627 24 A CB -0.531 18.423 19.000 -0.077 0.000 0.815 24 A HN 0.507 nan 8.150 nan 0.000 0.443 25 K N -1.549 118.794 120.400 -0.095 0.000 2.468 25 K HA 0.685 5.006 4.320 0.002 0.000 0.252 25 K C -1.076 175.484 176.600 -0.066 0.000 0.932 25 K CA 0.257 56.502 56.287 -0.070 0.000 0.794 25 K CB 1.928 34.389 32.500 -0.065 0.000 1.241 25 K HN 0.245 nan 8.250 nan 0.000 0.428 26 A N 3.657 126.460 122.820 -0.028 0.000 2.325 26 A HA 0.767 5.088 4.320 0.002 0.000 0.333 26 A C -2.224 175.366 177.584 0.010 0.000 1.155 26 A CA -1.268 50.779 52.037 0.017 0.000 0.814 26 A CB 0.130 19.178 19.000 0.081 0.000 1.206 26 A HN 0.652 nan 8.150 nan 0.000 0.482 27 P HA 0.657 nan 4.420 nan 0.000 0.279 27 P C -0.722 176.585 177.300 0.011 0.000 1.252 27 P CA -0.124 63.001 63.100 0.041 0.000 0.811 27 P CB 1.649 33.363 31.700 0.023 0.000 1.035 28 A N 2.225 125.073 122.820 0.046 0.000 2.594 28 A HA 0.707 5.028 4.320 0.002 0.000 0.295 28 A C -2.965 174.650 177.584 0.052 0.000 1.071 28 A CA -1.552 50.478 52.037 -0.012 0.000 0.685 28 A CB 1.339 20.293 19.000 -0.077 0.000 1.285 28 A HN 0.370 nan 8.150 nan 0.000 0.405 29 P HA 0.389 nan 4.420 nan 0.000 0.272 29 P C -0.645 176.774 177.300 0.198 0.000 1.230 29 P CA -0.084 63.090 63.100 0.123 0.000 0.788 29 P CB 0.793 32.597 31.700 0.174 0.000 0.949 30 V N 3.269 123.281 119.914 0.165 0.000 2.495 30 V HA 0.317 4.438 4.120 0.002 0.000 0.298 30 V C 0.265 176.428 176.094 0.114 0.000 1.031 30 V CA -0.641 61.760 62.300 0.168 0.000 0.871 30 V CB 1.490 33.409 31.823 0.160 0.000 0.988 30 V HN 0.345 nan 8.190 nan 0.000 0.432 31 I N 4.976 125.598 120.570 0.086 0.000 2.339 31 I HA 0.352 4.523 4.170 0.002 0.000 0.290 31 I C 0.096 176.243 176.117 0.050 0.000 0.994 31 I CA -0.598 60.707 61.300 0.008 0.000 1.191 31 I CB 1.610 39.533 38.000 -0.129 0.000 1.343 31 I HN 0.255 nan 8.210 nan 0.000 0.458 32 V N 7.797 127.747 119.914 0.060 0.000 2.488 32 V HA 0.284 4.405 4.120 0.002 0.000 0.277 32 V C 0.444 176.577 176.094 0.065 0.000 1.046 32 V CA -0.293 62.058 62.300 0.084 0.000 0.986 32 V CB 1.254 33.136 31.823 0.098 0.000 0.989 32 V HN 0.417 nan 8.190 nan 0.000 0.475 33 I N 4.585 125.198 120.570 0.072 0.000 2.339 33 I HA 0.553 4.724 4.170 0.002 0.000 0.290 33 I C 0.499 176.659 176.117 0.072 0.000 0.994 33 I CA -0.307 61.041 61.300 0.079 0.000 1.191 33 I CB 1.522 39.572 38.000 0.084 0.000 1.343 33 I HN 0.645 nan 8.210 nan 0.000 0.458 34 A N 6.848 129.710 122.820 0.069 0.000 2.269 34 A HA 0.439 4.760 4.320 0.002 0.000 0.302 34 A C 0.130 177.737 177.584 0.039 0.000 1.266 34 A CA -0.605 51.454 52.037 0.038 0.000 0.894 34 A CB 0.302 19.325 19.000 0.038 0.000 1.147 34 A HN 0.792 nan 8.150 nan 0.000 0.537 35 Q N 2.094 121.874 119.800 -0.034 0.000 2.540 35 Q HA 0.177 4.518 4.340 0.002 0.000 0.256 35 Q C -0.382 175.539 176.000 -0.132 0.000 1.084 35 Q CA -0.137 55.624 55.803 -0.071 0.000 0.956 35 Q CB 0.551 29.175 28.738 -0.190 0.000 1.303 35 Q HN 0.643 nan 8.270 nan 0.000 0.509 36 D N 0.240 120.587 120.400 -0.087 0.000 2.496 36 D HA 0.117 4.758 4.640 0.002 0.000 0.283 36 D C 0.993 177.033 176.300 -0.433 0.000 1.214 36 D CA -0.610 53.283 54.000 -0.178 0.000 1.089 36 D CB 0.474 41.295 40.800 0.035 0.000 1.141 36 D HN 0.713 nan 8.370 nan 0.000 0.580 37 I N -1.831 118.360 120.570 -0.632 0.000 3.444 37 I HA 0.105 4.276 4.170 0.002 0.000 0.287 37 I C 0.572 176.353 176.117 -0.560 0.000 1.302 37 I CA 0.388 61.257 61.300 -0.718 0.000 1.368 37 I CB -0.370 37.054 38.000 -0.960 0.000 1.048 37 I HN -0.010 nan 8.210 nan 0.000 0.487 38 F N 2.390 122.291 119.950 -0.082 0.000 2.727 38 F HA 0.550 5.078 4.527 0.001 0.000 0.302 38 F C 1.603 177.449 175.800 0.078 0.000 1.097 38 F CA 0.295 58.311 58.000 0.027 0.000 1.330 38 F CB -0.317 38.666 39.000 -0.027 0.000 1.084 38 F HN 0.305 nan 8.300 nan 0.000 0.578 39 G N 0.186 109.027 108.800 0.067 0.000 2.681 39 G HA2 -0.194 3.767 3.960 0.002 0.000 0.220 39 G HA3 -0.194 3.767 3.960 0.002 0.000 0.220 39 G C -0.729 174.196 174.900 0.040 0.000 1.353 39 G CA -0.709 44.415 45.100 0.041 0.000 0.872 39 G HN -0.022 nan 8.290 nan 0.000 0.557 40 V N 3.000 122.949 119.914 0.057 0.000 2.313 40 V HA 0.405 4.526 4.120 0.002 0.000 0.252 40 V C 0.714 176.844 176.094 0.060 0.000 1.112 40 V CA 0.294 62.621 62.300 0.045 0.000 0.984 40 V CB -0.364 31.487 31.823 0.047 0.000 1.157 40 V HN 1.025 nan 8.190 nan 0.000 0.493 41 N N 4.379 123.116 118.700 0.062 0.000 3.061 41 N HA 0.526 5.267 4.740 0.002 0.000 0.346 41 N C 1.176 176.700 175.510 0.024 0.000 1.392 41 N CA -0.175 52.909 53.050 0.057 0.000 0.762 41 N CB 1.033 39.570 38.487 0.084 0.000 1.367 41 N HN 0.192 nan 8.380 nan 0.000 0.607 42 A N -0.555 122.274 122.820 0.015 0.000 1.972 42 A HA -0.051 4.270 4.320 0.002 0.000 0.219 42 A C 1.865 179.444 177.584 -0.008 0.000 1.169 42 A CA 1.182 53.216 52.037 -0.005 0.000 0.635 42 A CB -1.153 17.837 19.000 -0.016 0.000 0.810 42 A HN 0.566 nan 8.150 nan 0.000 0.446 43 F N -0.123 119.740 119.950 -0.144 0.000 2.206 43 F HA -0.096 4.432 4.527 0.001 0.000 0.298 43 F C 2.155 177.841 175.800 -0.190 0.000 1.090 43 F CA 1.472 59.350 58.000 -0.204 0.000 1.323 43 F CB -0.167 38.678 39.000 -0.259 0.000 1.028 43 F HN 0.073 nan 8.300 nan 0.000 0.492 44 M N 0.087 119.565 119.600 -0.204 0.000 2.159 44 M HA -0.174 4.307 4.480 0.002 0.000 0.263 44 M C 2.391 178.566 176.300 -0.208 0.000 1.063 44 M CA 1.401 56.554 55.300 -0.246 0.000 1.110 44 M CB -1.259 31.303 32.600 -0.063 0.000 1.374 44 M HN 0.197 nan 8.290 nan 0.000 0.411 45 R N 0.394 120.815 120.500 -0.132 0.000 2.092 45 R HA -0.171 4.170 4.340 0.002 0.000 0.231 45 R C 2.015 178.249 176.300 -0.111 0.000 1.119 45 R CA 1.619 57.669 56.100 -0.084 0.000 0.970 45 R CB -0.155 30.117 30.300 -0.046 0.000 0.864 45 R HN 0.489 nan 8.270 nan 0.000 0.440 46 E N -0.620 119.468 120.200 -0.187 0.000 2.106 46 E HA -0.135 4.216 4.350 0.002 0.000 0.192 46 E C 1.304 177.786 176.600 -0.197 0.000 0.984 46 E CA 1.643 57.929 56.400 -0.191 0.000 0.806 46 E CB 0.085 29.637 29.700 -0.247 0.000 0.750 46 E HN 0.266 nan 8.360 nan 0.000 0.458 47 T N 0.412 114.740 114.554 -0.377 0.000 2.777 47 T HA -0.104 4.247 4.350 0.002 0.000 0.266 47 T C 1.911 176.652 174.700 0.069 0.000 1.040 47 T CA 1.153 63.151 62.100 -0.170 0.000 1.141 47 T CB -0.125 68.490 68.868 -0.422 0.000 0.868 47 T HN 0.024 nan 8.240 nan 0.000 0.444 48 V N 1.240 121.144 119.914 -0.017 0.000 2.287 48 V HA -0.184 3.937 4.120 0.002 0.000 0.248 48 V C 2.720 178.839 176.094 0.042 0.000 1.053 48 V CA 2.034 64.345 62.300 0.018 0.000 1.027 48 V CB -0.817 31.008 31.823 0.002 0.000 0.646 48 V HN 0.487 nan 8.190 nan 0.000 0.447 49 S N -1.368 114.356 115.700 0.040 0.000 2.370 49 S HA -0.278 4.193 4.470 0.002 0.000 0.226 49 S C 1.662 176.342 174.600 0.133 0.000 1.033 49 S CA 2.080 60.315 58.200 0.058 0.000 1.011 49 S CB -0.506 62.716 63.200 0.036 0.000 0.852 49 S HN 0.734 nan 8.310 nan 0.000 0.457 50 W N 1.968 123.234 121.300 -0.057 0.000 2.335 50 W HA -0.085 4.576 4.660 0.002 0.000 0.311 50 W C 1.723 178.260 176.519 0.029 0.000 1.213 50 W CA 1.453 58.783 57.345 -0.025 0.000 1.274 50 W CB -0.802 28.623 29.460 -0.059 0.000 1.148 50 W HN 0.314 nan 8.180 nan 0.000 0.498 51 L N -0.177 120.990 121.223 -0.094 0.000 2.141 51 L HA -0.195 4.146 4.340 0.002 0.000 0.209 51 L C 2.318 179.182 176.870 -0.011 0.000 1.094 51 L CA 0.949 55.638 54.840 -0.252 0.000 0.763 51 L CB -1.070 40.860 42.059 -0.216 0.000 0.908 51 L HN -0.145 nan 8.230 nan 0.000 0.437 52 V N -0.359 119.554 119.914 -0.002 0.000 2.358 52 V HA -0.265 3.856 4.120 0.002 0.000 0.246 52 V C 1.878 177.953 176.094 -0.031 0.000 1.047 52 V CA 1.746 64.036 62.300 -0.016 0.000 1.035 52 V CB -0.436 31.373 31.823 -0.023 0.000 0.658 52 V HN 0.415 nan 8.190 nan 0.000 0.452 53 D N -0.491 119.905 120.400 -0.006 0.000 2.310 53 D HA -0.088 4.553 4.640 0.002 0.000 0.212 53 D C 1.930 178.216 176.300 -0.023 0.000 0.965 53 D CA 0.727 54.730 54.000 0.005 0.000 0.879 53 D CB -0.051 40.790 40.800 0.068 0.000 0.921 53 D HN 0.402 nan 8.370 nan 0.000 0.510 54 Q N -0.709 119.054 119.800 -0.063 0.000 2.220 54 Q HA 0.282 4.623 4.340 0.002 0.000 0.205 54 Q C 1.032 176.929 176.000 -0.172 0.000 0.865 54 Q CA 0.142 55.902 55.803 -0.071 0.000 0.960 54 Q CB 1.057 29.716 28.738 -0.131 0.000 1.097 54 Q HN 0.268 nan 8.270 nan 0.000 0.493 55 G N 0.399 109.070 108.800 -0.215 0.000 2.141 55 G HA2 -0.266 3.695 3.960 0.002 0.000 0.231 55 G HA3 -0.266 3.695 3.960 0.002 0.000 0.231 55 G C -0.369 174.170 174.900 -0.601 0.000 0.984 55 G CA -0.142 44.725 45.100 -0.390 0.000 0.660 55 G HN 0.276 nan 8.290 nan 0.000 0.525 56 Y N 0.051 120.275 120.300 -0.127 0.000 2.621 56 Y HA 0.772 5.323 4.550 0.002 0.000 0.334 56 Y C 0.681 176.511 175.900 -0.117 0.000 1.074 56 Y CA -0.303 57.731 58.100 -0.109 0.000 1.149 56 Y CB 1.606 39.991 38.460 -0.125 0.000 1.302 56 Y HN 0.413 nan 8.280 nan 0.000 0.501 57 A N 0.741 123.610 122.820 0.083 0.000 2.269 57 A HA 0.932 5.253 4.320 0.002 0.000 0.319 57 A C -0.978 176.660 177.584 0.090 0.000 1.110 57 A CA -0.121 51.912 52.037 -0.008 0.000 0.847 57 A CB 0.526 19.492 19.000 -0.055 0.000 1.161 57 A HN 0.923 nan 8.150 nan 0.000 0.497 58 A N -0.271 122.593 122.820 0.073 0.000 2.549 58 A HA 0.649 4.970 4.320 0.002 0.000 0.297 58 A C -1.465 176.193 177.584 0.124 0.000 1.061 58 A CA -0.378 51.711 52.037 0.087 0.000 0.690 58 A CB 1.492 20.520 19.000 0.047 0.000 1.287 58 A HN 1.337 nan 8.150 nan 0.000 0.402 59 V N 0.739 120.735 119.914 0.138 0.000 2.482 59 V HA 0.420 4.541 4.120 0.002 0.000 0.295 59 V C -0.690 175.475 176.094 0.120 0.000 1.026 59 V CA -0.569 61.830 62.300 0.165 0.000 0.856 59 V CB 1.358 33.333 31.823 0.253 0.000 1.001 59 V HN 1.076 nan 8.190 nan 0.000 0.424 60 C N 9.149 128.506 119.300 0.095 0.000 2.250 60 C HA 0.590 5.051 4.460 0.002 0.000 0.319 60 C C -2.220 172.820 174.990 0.083 0.000 1.124 60 C CA -1.900 57.160 59.018 0.071 0.000 1.527 60 C CB 0.511 28.276 27.740 0.041 0.000 2.001 60 C HN 0.728 nan 8.230 nan 0.000 0.435 61 P HA 0.141 nan 4.420 nan 0.000 0.275 61 P C -0.763 176.573 177.300 0.059 0.000 1.228 61 P CA 0.188 63.373 63.100 0.142 0.000 0.786 61 P CB 0.848 32.637 31.700 0.148 0.000 0.927 62 D N 2.500 122.984 120.400 0.140 0.000 2.470 62 D HA 0.072 4.713 4.640 0.002 0.000 0.226 62 D C 1.168 177.487 176.300 0.031 0.000 1.196 62 D CA -0.019 54.046 54.000 0.109 0.000 0.979 62 D CB -0.498 40.419 40.800 0.195 0.000 1.059 62 D HN 0.216 nan 8.370 nan 0.000 0.515 63 L N 2.677 123.878 121.223 -0.035 0.000 2.376 63 L HA -0.109 4.232 4.340 0.002 0.000 0.219 63 L C 1.033 178.099 176.870 0.327 0.000 1.133 63 L CA 0.488 55.351 54.840 0.039 0.000 0.816 63 L CB -0.266 41.836 42.059 0.072 0.000 0.933 63 L HN 0.426 nan 8.230 nan 0.000 0.449 64 Y N 0.088 120.495 120.300 0.177 0.000 2.462 64 Y HA 0.161 4.712 4.550 0.002 0.000 0.293 64 Y C 2.198 178.193 175.900 0.158 0.000 1.195 64 Y CA -0.409 57.806 58.100 0.193 0.000 1.276 64 Y CB -0.806 37.731 38.460 0.129 0.000 1.082 64 Y HN 0.066 nan 8.280 nan 0.000 0.514 65 A N -0.222 122.799 122.820 0.335 0.000 2.121 65 A HA -0.122 4.199 4.320 0.002 0.000 0.218 65 A C 2.293 180.047 177.584 0.284 0.000 1.154 65 A CA 0.843 53.081 52.037 0.335 0.000 0.679 65 A CB -0.293 18.973 19.000 0.444 0.000 0.795 65 A HN 0.351 nan 8.150 nan 0.000 0.458 66 R N -1.069 119.478 120.500 0.078 0.000 2.236 66 R HA -0.007 4.335 4.340 0.002 0.000 0.208 66 R C 1.812 178.098 176.300 -0.024 0.000 1.036 66 R CA 1.242 57.248 56.100 -0.156 0.000 1.001 66 R CB -0.015 30.094 30.300 -0.318 0.000 0.896 66 R HN 0.674 nan 8.270 nan 0.000 0.464 67 Q N -1.255 118.575 119.800 0.049 0.000 2.511 67 Q HA 0.272 4.613 4.340 0.002 0.000 0.236 67 Q C -0.206 175.806 176.000 0.020 0.000 0.893 67 Q CA 0.402 56.215 55.803 0.018 0.000 0.947 67 Q CB 1.294 30.027 28.738 -0.009 0.000 1.110 67 Q HN 0.145 nan 8.270 nan 0.000 0.591 68 A N 1.563 124.414 122.820 0.053 0.000 2.893 68 A HA 0.387 4.708 4.320 0.002 0.000 0.298 68 A C -2.799 174.850 177.584 0.109 0.000 1.227 68 A CA -1.002 51.066 52.037 0.051 0.000 0.845 68 A CB 0.372 19.368 19.000 -0.008 0.000 1.430 68 A HN -0.112 nan 8.150 nan 0.000 0.493 69 P HA 0.264 nan 4.420 nan 0.000 0.263 69 P C 1.236 178.611 177.300 0.125 0.000 1.175 69 P CA 2.415 65.604 63.100 0.149 0.000 0.761 69 P CB 0.654 32.431 31.700 0.128 0.000 0.794 70 G N 1.561 110.445 108.800 0.141 0.000 2.143 70 G HA2 -0.240 3.721 3.960 0.002 0.000 0.248 70 G HA3 -0.240 3.721 3.960 0.002 0.000 0.248 70 G C 0.291 175.264 174.900 0.122 0.000 0.991 70 G CA 0.022 45.191 45.100 0.116 0.000 0.689 70 G HN 0.591 nan 8.290 nan 0.000 0.522 71 T N 1.051 115.702 114.554 0.161 0.000 2.817 71 T HA 0.512 4.863 4.350 0.002 0.000 0.295 71 T C 0.495 175.309 174.700 0.191 0.000 0.958 71 T CA 1.111 63.314 62.100 0.171 0.000 1.157 71 T CB 1.125 70.119 68.868 0.209 0.000 0.898 71 T HN 1.556 nan 8.240 nan 0.000 0.536 72 A N 5.110 128.019 122.820 0.148 0.000 2.651 72 A HA 0.603 4.924 4.320 0.002 0.000 0.290 72 A C -0.546 177.116 177.584 0.130 0.000 1.185 72 A CA -0.697 51.423 52.037 0.137 0.000 0.746 72 A CB 0.510 19.566 19.000 0.093 0.000 1.213 72 A HN 0.780 nan 8.150 nan 0.000 0.429 73 L N 1.463 122.799 121.223 0.187 0.000 2.322 73 L HA 0.428 4.769 4.340 0.002 0.000 0.279 73 L C -0.165 176.760 176.870 0.091 0.000 1.036 73 L CA -0.890 54.061 54.840 0.184 0.000 0.807 73 L CB 1.529 43.776 42.059 0.314 0.000 1.226 73 L HN 0.616 nan 8.230 nan 0.000 0.433 74 D N 4.744 125.156 120.400 0.021 0.000 2.336 74 D HA 0.120 4.761 4.640 0.002 0.000 0.249 74 D C -1.491 174.702 176.300 -0.177 0.000 1.213 74 D CA -2.041 51.906 54.000 -0.088 0.000 0.870 74 D CB 1.422 42.196 40.800 -0.045 0.000 1.076 74 D HN 0.238 nan 8.370 nan 0.000 0.483 75 P HA -0.131 nan 4.420 nan 0.000 0.228 75 P C 0.586 177.743 177.300 -0.239 0.000 1.151 75 P CA 0.884 63.596 63.100 -0.646 0.000 0.770 75 P CB 0.382 31.341 31.700 -1.235 0.000 0.786 76 Q N -0.678 119.024 119.800 -0.164 0.000 2.403 76 Q HA 0.053 4.394 4.340 0.002 0.000 0.203 76 Q C 0.571 176.554 176.000 -0.027 0.000 0.932 76 Q CA 0.188 55.947 55.803 -0.074 0.000 0.945 76 Q CB 0.222 28.916 28.738 -0.073 0.000 1.045 76 Q HN 0.320 nan 8.270 nan 0.000 0.511 77 D N 0.790 121.180 120.400 -0.016 0.000 2.349 77 D HA 0.052 4.693 4.640 0.002 0.000 0.232 77 D C 0.227 176.554 176.300 0.046 0.000 1.071 77 D CA -0.034 53.975 54.000 0.014 0.000 0.832 77 D CB 1.167 41.977 40.800 0.016 0.000 1.086 77 D HN 0.057 nan 8.370 nan 0.000 0.504 78 E N 2.799 123.025 120.200 0.043 0.000 2.070 78 E HA -0.230 4.121 4.350 0.002 0.000 0.197 78 E C 2.081 178.726 176.600 0.075 0.000 1.004 78 E CA 1.130 57.564 56.400 0.057 0.000 0.805 78 E CB 0.174 29.894 29.700 0.033 0.000 0.744 78 E HN 0.547 nan 8.360 nan 0.000 0.451 79 R N 0.988 121.523 120.500 0.059 0.000 2.092 79 R HA -0.139 4.202 4.340 0.002 0.000 0.231 79 R C 1.910 178.261 176.300 0.086 0.000 1.119 79 R CA 1.242 57.380 56.100 0.063 0.000 0.970 79 R CB -0.541 29.785 30.300 0.044 0.000 0.864 79 R HN 0.295 nan 8.270 nan 0.000 0.440 80 Q N 0.672 120.527 119.800 0.093 0.000 2.172 80 Q HA 0.010 4.351 4.340 0.002 0.000 0.200 80 Q C 2.260 178.373 176.000 0.187 0.000 0.964 80 Q CA 1.094 56.970 55.803 0.122 0.000 0.855 80 Q CB -0.044 28.760 28.738 0.109 0.000 0.918 80 Q HN 0.396 nan 8.270 nan 0.000 0.444 81 R N 0.825 121.453 120.500 0.214 0.000 2.081 81 R HA -0.151 4.190 4.340 0.002 0.000 0.235 81 R C 1.980 178.454 176.300 0.290 0.000 1.131 81 R CA 1.364 57.646 56.100 0.303 0.000 0.960 81 R CB -0.116 30.367 30.300 0.305 0.000 0.856 81 R HN 0.353 nan 8.270 nan 0.000 0.436 82 E N 0.336 120.684 120.200 0.248 0.000 2.110 82 E HA -0.248 4.103 4.350 0.002 0.000 0.193 82 E C 2.026 178.736 176.600 0.183 0.000 0.988 82 E CA 1.027 57.569 56.400 0.237 0.000 0.804 82 E CB 0.021 29.793 29.700 0.121 0.000 0.745 82 E HN 0.164 nan 8.360 nan 0.000 0.458 83 Q N 0.910 120.785 119.800 0.125 0.000 2.119 83 Q HA -0.108 4.233 4.340 0.002 0.000 0.201 83 Q C 1.921 177.948 176.000 0.044 0.000 0.972 83 Q CA 1.741 57.586 55.803 0.070 0.000 0.847 83 Q CB -0.290 28.481 28.738 0.055 0.000 0.903 83 Q HN 0.236 nan 8.270 nan 0.000 0.433 84 A N -0.628 122.218 122.820 0.044 0.000 1.877 84 A HA -0.184 4.137 4.320 0.002 0.000 0.216 84 A C 1.887 179.444 177.584 -0.045 0.000 1.186 84 A CA 1.569 53.547 52.037 -0.100 0.000 0.620 84 A CB -1.091 17.666 19.000 -0.404 0.000 0.822 84 A HN 0.536 nan 8.150 nan 0.000 0.443 85 Y N 0.075 120.423 120.300 0.079 0.000 2.181 85 Y HA -0.209 4.341 4.550 0.001 0.000 0.288 85 Y C 2.440 178.393 175.900 0.089 0.000 1.146 85 Y CA 1.912 60.107 58.100 0.158 0.000 1.164 85 Y CB -0.272 38.243 38.460 0.093 0.000 0.982 85 Y HN 0.353 nan 8.280 nan 0.000 0.515 86 K N 0.449 120.962 120.400 0.190 0.000 2.026 86 K HA -0.186 4.135 4.320 0.002 0.000 0.208 86 K C 1.892 178.524 176.600 0.053 0.000 1.048 86 K CA 1.577 57.913 56.287 0.082 0.000 0.929 86 K CB -0.422 32.104 32.500 0.043 0.000 0.713 86 K HN 0.298 nan 8.250 nan 0.000 0.439 87 L N -0.327 120.896 121.223 -0.002 0.000 2.083 87 L HA -0.178 4.163 4.340 0.002 0.000 0.209 87 L C 2.450 179.423 176.870 0.172 0.000 1.083 87 L CA 1.018 55.789 54.840 -0.116 0.000 0.752 87 L CB -0.549 41.119 42.059 -0.651 0.000 0.899 87 L HN 0.439 nan 8.230 nan 0.000 0.433 88 W N 1.379 122.704 121.300 0.042 0.000 2.381 88 W HA -0.220 4.441 4.660 0.001 0.000 0.301 88 W C 2.588 179.198 176.519 0.151 0.000 1.205 88 W CA 1.584 58.992 57.345 0.106 0.000 1.285 88 W CB -0.478 28.974 29.460 -0.013 0.000 1.133 88 W HN 0.164 nan 8.180 nan 0.000 0.521 89 Q N 0.872 120.689 119.800 0.028 0.000 2.170 89 Q HA -0.077 4.264 4.340 0.002 0.000 0.203 89 Q C 1.934 177.935 176.000 0.002 0.000 0.976 89 Q CA 2.505 58.224 55.803 -0.138 0.000 0.858 89 Q CB -0.779 27.887 28.738 -0.120 0.000 0.907 89 Q HN 0.203 nan 8.270 nan 0.000 0.433 90 A N -1.002 121.869 122.820 0.086 0.000 2.275 90 A HA 0.170 4.491 4.320 0.002 0.000 0.212 90 A C 0.162 177.847 177.584 0.169 0.000 1.201 90 A CA -0.517 51.572 52.037 0.086 0.000 0.843 90 A CB -0.453 18.576 19.000 0.048 0.000 0.873 90 A HN 0.390 nan 8.150 nan 0.000 0.492 91 F N 1.486 121.509 119.950 0.121 0.000 2.538 91 F HA 0.247 4.775 4.527 0.001 0.000 0.371 91 F C 0.231 176.109 175.800 0.130 0.000 1.087 91 F CA -0.756 57.353 58.000 0.183 0.000 1.250 91 F CB 0.554 39.757 39.000 0.339 0.000 1.110 91 F HN 0.125 nan 8.300 nan 0.000 0.570 92 D N 7.342 127.422 120.400 -0.534 0.000 2.411 92 D HA 0.067 4.708 4.640 0.002 0.000 0.225 92 D C 1.086 177.072 176.300 -0.524 0.000 1.156 92 D CA -0.229 53.544 54.000 -0.380 0.000 0.874 92 D CB 0.706 41.335 40.800 -0.285 0.000 1.034 92 D HN 0.516 nan 8.370 nan 0.000 0.502 93 M N 2.376 121.920 119.600 -0.094 0.000 2.080 93 M HA -0.146 4.335 4.480 0.002 0.000 0.260 93 M C 1.608 177.927 176.300 0.032 0.000 1.068 93 M CA 1.427 56.792 55.300 0.108 0.000 1.109 93 M CB -0.598 32.135 32.600 0.222 0.000 1.342 93 M HN 0.521 nan 8.290 nan 0.000 0.405 94 E N -0.012 120.180 120.200 -0.012 0.000 2.110 94 E HA -0.109 4.242 4.350 0.002 0.000 0.193 94 E C 2.029 178.600 176.600 -0.047 0.000 0.988 94 E CA 1.176 57.562 56.400 -0.023 0.000 0.804 94 E CB -0.010 29.666 29.700 -0.040 0.000 0.745 94 E HN 0.502 nan 8.360 nan 0.000 0.458 95 A N 0.809 123.594 122.820 -0.060 0.000 1.968 95 A HA -0.028 4.293 4.320 0.002 0.000 0.217 95 A C 2.335 179.943 177.584 0.039 0.000 1.169 95 A CA 1.386 53.458 52.037 0.058 0.000 0.638 95 A CB -0.724 18.274 19.000 -0.003 0.000 0.812 95 A HN 0.349 nan 8.150 nan 0.000 0.446 96 G N -0.363 108.376 108.800 -0.101 0.000 2.418 96 G HA2 -0.114 3.847 3.960 0.002 0.000 0.217 96 G HA3 -0.114 3.847 3.960 0.002 0.000 0.217 96 G C 1.500 176.487 174.900 0.144 0.000 1.158 96 G CA 1.210 46.355 45.100 0.075 0.000 0.771 96 G HN 0.283 nan 8.290 nan 0.000 0.545 97 V N 1.569 121.566 119.914 0.138 0.000 2.332 97 V HA -0.098 4.023 4.120 0.002 0.000 0.248 97 V C 3.124 179.330 176.094 0.187 0.000 1.055 97 V CA 2.086 64.486 62.300 0.167 0.000 1.038 97 V CB -0.993 30.909 31.823 0.132 0.000 0.651 97 V HN 0.446 nan 8.190 nan 0.000 0.450 98 G N -0.617 108.256 108.800 0.123 0.000 2.408 98 G HA2 -0.226 3.735 3.960 0.002 0.000 0.217 98 G HA3 -0.226 3.735 3.960 0.002 0.000 0.217 98 G C 1.226 176.320 174.900 0.325 0.000 1.150 98 G CA 0.937 46.126 45.100 0.148 0.000 0.776 98 G HN 0.504 nan 8.290 nan 0.000 0.542 99 D N 0.484 121.041 120.400 0.261 0.000 2.117 99 D HA -0.031 4.610 4.640 0.002 0.000 0.198 99 D C 2.626 178.974 176.300 0.079 0.000 0.982 99 D CA 0.357 54.411 54.000 0.090 0.000 0.828 99 D CB -0.252 40.349 40.800 -0.332 0.000 0.967 99 D HN 0.274 nan 8.370 nan 0.000 0.464 100 L N 0.883 122.153 121.223 0.078 0.000 2.083 100 L HA -0.134 4.207 4.340 0.002 0.000 0.209 100 L C 2.463 179.407 176.870 0.124 0.000 1.083 100 L CA 0.939 55.847 54.840 0.113 0.000 0.752 100 L CB -0.274 41.870 42.059 0.143 0.000 0.899 100 L HN 0.018 nan 8.230 nan 0.000 0.433 101 E N 0.718 120.961 120.200 0.071 0.000 2.058 101 E HA -0.265 4.086 4.350 0.002 0.000 0.194 101 E C 2.142 178.692 176.600 -0.084 0.000 0.997 101 E CA 1.650 57.918 56.400 -0.220 0.000 0.801 101 E CB 0.072 29.453 29.700 -0.530 0.000 0.746 101 E HN 0.454 nan 8.360 nan 0.000 0.450 102 A N 1.078 123.952 122.820 0.090 0.000 1.930 102 A HA -0.038 4.283 4.320 0.002 0.000 0.217 102 A C 2.402 180.103 177.584 0.195 0.000 1.175 102 A CA 2.002 54.134 52.037 0.160 0.000 0.627 102 A CB -0.598 18.582 19.000 0.301 0.000 0.815 102 A HN 0.361 nan 8.150 nan 0.000 0.443 103 A N -0.213 122.778 122.820 0.285 0.000 1.930 103 A HA -0.010 4.311 4.320 0.002 0.000 0.217 103 A C 2.081 179.786 177.584 0.201 0.000 1.175 103 A CA 1.366 53.567 52.037 0.273 0.000 0.627 103 A CB -0.536 18.637 19.000 0.290 0.000 0.815 103 A HN 0.488 nan 8.150 nan 0.000 0.443 104 I N -0.893 119.744 120.570 0.112 0.000 2.202 104 I HA -0.257 3.914 4.170 0.002 0.000 0.242 104 I C 2.774 178.868 176.117 -0.037 0.000 1.091 104 I CA 1.234 62.562 61.300 0.047 0.000 1.368 104 I CB -0.315 37.704 38.000 0.031 0.000 1.058 104 I HN 0.275 nan 8.210 nan 0.000 0.410 105 R N -0.232 120.224 120.500 -0.073 0.000 2.083 105 R HA -0.247 4.094 4.340 0.002 0.000 0.237 105 R C 2.431 178.578 176.300 -0.254 0.000 1.137 105 R CA 2.095 58.066 56.100 -0.215 0.000 0.951 105 R CB -0.734 29.493 30.300 -0.122 0.000 0.851 105 R HN 0.358 nan 8.270 nan 0.000 0.434 106 Y N 1.275 121.494 120.300 -0.136 0.000 2.128 106 Y HA -0.290 4.262 4.550 0.002 0.000 0.284 106 Y C 2.298 178.152 175.900 -0.077 0.000 1.154 106 Y CA 1.573 59.630 58.100 -0.071 0.000 1.149 106 Y CB -0.459 37.987 38.460 -0.023 0.000 0.976 106 Y HN 0.079 nan 8.280 nan 0.000 0.505 107 A N 1.030 123.861 122.820 0.018 0.000 1.940 107 A HA -0.230 4.091 4.320 0.002 0.000 0.219 107 A C 2.267 179.764 177.584 -0.146 0.000 1.176 107 A CA 1.982 53.995 52.037 -0.041 0.000 0.631 107 A CB -0.649 18.398 19.000 0.080 0.000 0.814 107 A HN 0.606 nan 8.150 nan 0.000 0.446 108 R N -1.374 119.000 120.500 -0.209 0.000 2.148 108 R HA -0.084 4.257 4.340 0.002 0.000 0.227 108 R C 1.067 177.297 176.300 -0.116 0.000 1.103 108 R CA 1.292 57.272 56.100 -0.200 0.000 0.983 108 R CB -0.385 29.739 30.300 -0.293 0.000 0.874 108 R HN 0.593 nan 8.270 nan 0.000 0.451 109 H N 0.308 119.263 119.070 -0.192 0.000 2.529 109 H HA 0.194 4.751 4.556 0.002 0.000 0.277 109 H C 0.308 175.425 175.328 -0.351 0.000 1.004 109 H CA -0.051 55.859 56.048 -0.229 0.000 1.167 109 H CB 0.119 29.768 29.762 -0.189 0.000 1.445 109 H HN 0.001 nan 8.280 nan 0.000 0.554 110 Q N 1.555 121.128 119.800 -0.378 0.000 2.373 110 Q HA 0.059 4.400 4.340 0.002 0.000 0.255 110 Q C -1.149 174.494 176.000 -0.595 0.000 0.980 110 Q CA -1.948 53.470 55.803 -0.641 0.000 0.882 110 Q CB 0.849 28.994 28.738 -0.989 0.000 1.249 110 Q HN 0.196 nan 8.270 nan 0.000 0.438 111 P HA -0.183 nan 4.420 nan 0.000 0.217 111 P C 0.582 177.744 177.300 -0.231 0.000 1.148 111 P CA 1.684 64.601 63.100 -0.305 0.000 0.828 111 P CB -0.047 31.542 31.700 -0.184 0.000 0.783 112 Y N -1.586 118.688 120.300 -0.043 0.000 2.466 112 Y HA 0.425 4.976 4.550 0.002 0.000 0.272 112 Y C 1.172 177.051 175.900 -0.035 0.000 1.169 112 Y CA -1.252 56.827 58.100 -0.035 0.000 1.285 112 Y CB -1.308 37.133 38.460 -0.031 0.000 1.078 112 Y HN -0.190 nan 8.280 nan 0.000 0.523 113 S N 2.555 118.218 115.700 -0.063 0.000 2.562 113 S HA -0.011 4.460 4.470 0.002 0.000 0.281 113 S C 1.216 175.830 174.600 0.024 0.000 1.333 113 S CA -0.126 58.089 58.200 0.025 0.000 1.052 113 S CB 0.203 63.361 63.200 -0.070 0.000 0.884 113 S HN 0.703 nan 8.310 nan 0.000 0.506 114 N N 3.386 122.108 118.700 0.037 0.000 2.336 114 N HA 0.158 4.899 4.740 0.002 0.000 0.189 114 N C 1.154 176.666 175.510 0.003 0.000 1.113 114 N CA 0.839 53.897 53.050 0.014 0.000 0.858 114 N CB -0.231 38.260 38.487 0.006 0.000 0.970 114 N HN 1.009 nan 8.380 nan 0.000 0.471 115 G N -0.341 108.460 108.800 0.001 0.000 2.234 115 G HA2 -0.233 3.728 3.960 0.002 0.000 0.235 115 G HA3 -0.233 3.728 3.960 0.002 0.000 0.235 115 G C -0.275 174.618 174.900 -0.011 0.000 0.997 115 G CA -0.023 45.074 45.100 -0.005 0.000 0.623 115 G HN 0.354 nan 8.290 nan 0.000 0.514 116 K N 0.659 121.059 120.400 -0.001 0.000 2.156 116 K HA 0.711 5.032 4.320 0.002 0.000 0.271 116 K C -0.314 176.293 176.600 0.012 0.000 0.995 116 K CA -0.474 55.811 56.287 -0.004 0.000 0.890 116 K CB 2.480 34.982 32.500 0.003 0.000 1.073 116 K HN 0.211 nan 8.250 nan 0.000 0.454 117 V N 1.232 121.143 119.914 -0.006 0.000 2.588 117 V HA 0.592 4.713 4.120 0.002 0.000 0.304 117 V C 0.345 176.440 176.094 0.002 0.000 1.042 117 V CA -0.917 61.389 62.300 0.010 0.000 0.877 117 V CB 2.053 33.876 31.823 0.000 0.000 0.996 117 V HN 0.917 nan 8.190 nan 0.000 0.425 118 G N 2.649 111.454 108.800 0.008 0.000 2.600 118 G HA2 0.815 4.776 3.960 0.002 0.000 0.303 118 G HA3 0.815 4.776 3.960 0.002 0.000 0.303 118 G C -1.767 173.136 174.900 0.005 0.000 1.253 118 G CA -0.738 44.357 45.100 -0.009 0.000 0.974 118 G HN 0.724 nan 8.290 nan 0.000 0.483 119 L N 0.280 121.512 121.223 0.014 0.000 2.431 119 L HA 0.776 5.117 4.340 0.002 0.000 0.266 119 L C -1.253 175.615 176.870 -0.003 0.000 0.978 119 L CA -0.769 54.084 54.840 0.022 0.000 0.822 119 L CB 2.294 44.383 42.059 0.051 0.000 1.310 119 L HN 0.339 nan 8.230 nan 0.000 0.409 120 V N 3.759 123.670 119.914 -0.005 0.000 2.531 120 V HA 0.826 4.947 4.120 0.002 0.000 0.301 120 V C 0.235 176.287 176.094 -0.070 0.000 1.034 120 V CA -0.261 62.014 62.300 -0.041 0.000 0.865 120 V CB 1.578 33.417 31.823 0.027 0.000 0.995 120 V HN 0.884 nan 8.190 nan 0.000 0.424 121 G N 2.784 111.481 108.800 -0.172 0.000 2.524 121 G HA2 0.726 4.687 3.960 0.002 0.000 0.310 121 G HA3 0.726 4.687 3.960 0.002 0.000 0.310 121 G C -1.850 172.837 174.900 -0.355 0.000 1.279 121 G CA -0.388 44.636 45.100 -0.127 0.000 0.974 121 G HN 0.422 nan 8.290 nan 0.000 0.484 125 G N -0.116 108.625 108.800 -0.099 0.000 2.484 125 G HA2 0.082 4.043 3.960 0.002 0.000 0.218 125 G HA3 0.082 4.043 3.960 0.002 0.000 0.218 125 G C 1.285 176.204 174.900 0.032 0.000 1.130 125 G CA 0.678 45.762 45.100 -0.026 0.000 0.784 125 G HN 0.594 nan 8.290 nan 0.000 0.543 126 G N 1.139 109.958 108.800 0.030 0.000 2.402 126 G HA2 0.071 4.032 3.960 0.002 0.000 0.216 126 G HA3 0.071 4.032 3.960 0.002 0.000 0.216 126 G C 1.988 177.035 174.900 0.245 0.000 1.162 126 G CA 1.382 46.545 45.100 0.105 0.000 0.777 126 G HN 0.537 nan 8.290 nan 0.000 0.539 127 A N 0.563 123.483 122.820 0.166 0.000 1.898 127 A HA 0.144 4.465 4.320 0.002 0.000 0.216 127 A C 2.419 180.149 177.584 0.244 0.000 1.181 127 A CA 1.120 53.274 52.037 0.195 0.000 0.620 127 A CB -0.401 18.694 19.000 0.159 0.000 0.819 127 A HN 0.338 nan 8.150 nan 0.000 0.442 128 L N -0.677 120.660 121.223 0.190 0.000 2.083 128 L HA -0.208 4.133 4.340 0.002 0.000 0.209 128 L C 3.081 180.070 176.870 0.198 0.000 1.083 128 L CA 1.005 55.958 54.840 0.189 0.000 0.752 128 L CB -0.516 41.637 42.059 0.156 0.000 0.899 128 L HN 0.442 nan 8.230 nan 0.000 0.433 129 A N -0.292 122.663 122.820 0.225 0.000 1.940 129 A HA -0.279 4.042 4.320 0.002 0.000 0.219 129 A C 2.159 179.962 177.584 0.366 0.000 1.176 129 A CA 1.667 53.847 52.037 0.238 0.000 0.631 129 A CB -0.785 18.328 19.000 0.187 0.000 0.814 129 A HN 0.419 nan 8.150 nan 0.000 0.446 130 F N 0.446 120.594 119.950 0.331 0.000 2.146 130 F HA -0.047 4.481 4.527 0.002 0.000 0.298 130 F C 1.883 177.727 175.800 0.072 0.000 1.096 130 F CA 1.394 59.512 58.000 0.198 0.000 1.275 130 F CB -0.238 38.689 39.000 -0.121 0.000 1.008 130 F HN 0.129 nan 8.300 nan 0.000 0.480 131 L N -0.789 120.478 121.223 0.074 0.000 2.046 131 L HA -0.215 4.126 4.340 0.002 0.000 0.208 131 L C 2.366 179.141 176.870 -0.158 0.000 1.077 131 L CA 0.962 55.766 54.840 -0.061 0.000 0.747 131 L CB -0.934 41.170 42.059 0.075 0.000 0.896 131 L HN -0.006 nan 8.230 nan 0.000 0.432 132 V N 0.076 119.954 119.914 -0.060 0.000 2.427 132 V HA -0.258 3.863 4.120 0.002 0.000 0.248 132 V C 2.726 178.700 176.094 -0.200 0.000 1.051 132 V CA 1.702 63.940 62.300 -0.104 0.000 1.048 132 V CB -0.688 31.186 31.823 0.084 0.000 0.666 132 V HN 0.471 nan 8.190 nan 0.000 0.456 133 A N -0.027 122.704 122.820 -0.148 0.000 1.930 133 A HA -0.080 4.241 4.320 0.002 0.000 0.217 133 A C 2.414 179.826 177.584 -0.288 0.000 1.175 133 A CA 1.882 53.829 52.037 -0.149 0.000 0.627 133 A CB -0.682 18.273 19.000 -0.075 0.000 0.815 133 A HN 0.556 nan 8.150 nan 0.000 0.443 134 A N -0.476 122.068 122.820 -0.460 0.000 1.972 134 A HA -0.117 4.204 4.320 0.002 0.000 0.219 134 A C 2.060 179.449 177.584 -0.325 0.000 1.169 134 A CA 1.662 53.447 52.037 -0.420 0.000 0.635 134 A CB -0.276 18.441 19.000 -0.472 0.000 0.810 134 A HN 0.338 nan 8.150 nan 0.000 0.446 135 K N -1.522 118.622 120.400 -0.427 0.000 2.155 135 K HA 0.032 4.353 4.320 0.002 0.000 0.203 135 K C 1.253 177.572 176.600 -0.468 0.000 1.052 135 K CA 0.889 56.830 56.287 -0.577 0.000 0.948 135 K CB -0.477 31.293 32.500 -1.216 0.000 0.728 135 K HN 0.870 nan 8.250 nan 0.000 0.448 136 G N 1.234 109.836 108.800 -0.330 0.000 2.149 136 G HA2 -0.243 3.718 3.960 0.002 0.000 0.235 136 G HA3 -0.243 3.718 3.960 0.002 0.000 0.235 136 G C 0.318 175.246 174.900 0.047 0.000 1.018 136 G CA 0.193 45.286 45.100 -0.011 0.000 0.728 136 G HN 0.176 nan 8.290 nan 0.000 0.508 137 Y N -0.548 119.758 120.300 0.010 0.000 2.516 137 Y HA 0.300 4.851 4.550 0.002 0.000 0.291 137 Y C 1.890 177.753 175.900 -0.061 0.000 1.131 137 Y CA 0.397 58.484 58.100 -0.021 0.000 1.281 137 Y CB -0.353 38.107 38.460 0.000 0.000 1.013 137 Y HN 0.673 nan 8.280 nan 0.000 0.554 138 V N -3.931 116.030 119.914 0.078 0.000 3.046 138 V HA 0.413 4.534 4.120 0.002 0.000 0.316 138 V C 0.673 176.699 176.094 -0.114 0.000 1.104 138 V CA -1.037 61.261 62.300 -0.002 0.000 1.006 138 V CB 2.001 33.849 31.823 0.042 0.000 1.058 138 V HN -0.125 nan 8.190 nan 0.000 0.440 139 D N 0.575 120.907 120.400 -0.112 0.000 2.149 139 D HA 0.043 4.684 4.640 0.002 0.000 0.201 139 D C 0.534 176.803 176.300 -0.052 0.000 0.972 139 D CA 1.396 55.313 54.000 -0.139 0.000 0.835 139 D CB 0.285 41.023 40.800 -0.104 0.000 0.966 139 D HN 0.519 nan 8.370 nan 0.000 0.476 140 R N -0.532 119.952 120.500 -0.026 0.000 2.626 140 R HA 0.677 5.018 4.340 0.002 0.000 0.274 140 R C -1.264 175.104 176.300 0.112 0.000 1.031 140 R CA -0.562 55.546 56.100 0.013 0.000 0.898 140 R CB 2.600 32.781 30.300 -0.197 0.000 1.222 140 R HN -0.072 nan 8.270 nan 0.000 0.455 141 A N 1.845 124.787 122.820 0.203 0.000 2.413 141 A HA 0.820 5.141 4.320 0.002 0.000 0.307 141 A C -1.067 176.464 177.584 -0.089 0.000 1.087 141 A CA -0.663 51.412 52.037 0.063 0.000 0.750 141 A CB 1.996 21.021 19.000 0.041 0.000 1.296 141 A HN 0.319 nan 8.150 nan 0.000 0.423 142 V N 0.359 120.130 119.914 -0.239 0.000 2.760 142 V HA 0.775 4.896 4.120 0.002 0.000 0.309 142 V C 0.311 176.092 176.094 -0.522 0.000 1.077 142 V CA -0.110 61.868 62.300 -0.538 0.000 0.910 142 V CB 2.192 33.856 31.823 -0.264 0.000 1.008 142 V HN 1.395 nan 8.190 nan 0.000 0.424 143 G N 2.240 110.546 108.800 -0.823 0.000 2.609 143 G HA2 0.626 4.587 3.960 0.002 0.000 0.308 143 G HA3 0.626 4.587 3.960 0.002 0.000 0.308 143 G C -1.749 172.975 174.900 -0.293 0.000 1.369 143 G CA -0.370 44.539 45.100 -0.318 0.000 0.958 143 G HN 0.428 nan 8.290 nan 0.000 0.499 144 Y N 1.996 121.958 120.300 -0.564 0.000 2.326 144 Y HA 0.307 4.859 4.550 0.002 0.000 0.337 144 Y C 0.491 175.821 175.900 -0.950 0.000 1.023 144 Y CA -0.795 56.786 58.100 -0.865 0.000 1.143 144 Y CB 0.832 38.443 38.460 -1.417 0.000 1.183 144 Y HN 0.747 nan 8.280 nan 0.000 0.485 145 Y N 0.040 120.392 120.300 0.088 0.000 2.958 145 Y HA -0.247 4.304 4.550 0.002 0.000 0.212 145 Y C 0.736 176.683 175.900 0.078 0.000 1.168 145 Y CA -0.317 57.833 58.100 0.083 0.000 0.896 145 Y CB -2.073 36.441 38.460 0.090 0.000 1.183 145 Y HN 0.728 nan 8.280 nan 0.000 0.476 146 G N 0.476 109.364 108.800 0.147 0.000 2.313 146 G HA2 0.348 4.310 3.960 0.002 0.000 0.250 146 G HA3 0.348 4.310 3.960 0.002 0.000 0.250 146 G C -0.007 174.955 174.900 0.103 0.000 1.281 146 G CA -0.126 45.048 45.100 0.124 0.000 0.917 146 G HN 0.508 nan 8.290 nan 0.000 0.501 147 V N 2.749 122.727 119.914 0.106 0.000 2.649 147 V HA 0.559 4.680 4.120 0.002 0.000 0.292 147 V C 1.526 177.704 176.094 0.140 0.000 1.055 147 V CA 0.997 63.383 62.300 0.142 0.000 1.023 147 V CB 0.955 32.904 31.823 0.210 0.000 0.992 147 V HN 1.646 nan 8.190 nan 0.000 0.480 148 G N 3.206 112.078 108.800 0.119 0.000 2.153 148 G HA2 -0.252 3.709 3.960 0.002 0.000 0.252 148 G HA3 -0.252 3.709 3.960 0.002 0.000 0.252 148 G C 0.612 175.522 174.900 0.015 0.000 0.994 148 G CA 0.544 45.697 45.100 0.088 0.000 0.698 148 G HN 0.639 nan 8.290 nan 0.000 0.521 149 L N 0.498 121.686 121.223 -0.058 0.000 2.083 149 L HA -0.097 4.244 4.340 0.002 0.000 0.209 149 L C 3.019 179.764 176.870 -0.209 0.000 1.083 149 L CA 1.904 56.609 54.840 -0.225 0.000 0.752 149 L CB -0.347 41.489 42.059 -0.371 0.000 0.899 149 L HN 0.561 nan 8.230 nan 0.000 0.433 150 E N 0.974 121.107 120.200 -0.111 0.000 2.209 150 E HA -0.278 4.073 4.350 0.002 0.000 0.196 150 E C 1.699 178.277 176.600 -0.037 0.000 0.993 150 E CA 1.395 57.751 56.400 -0.073 0.000 0.819 150 E CB -0.371 29.312 29.700 -0.029 0.000 0.745 150 E HN 0.429 nan 8.360 nan 0.000 0.477 151 K N -0.297 120.093 120.400 -0.015 0.000 2.366 151 K HA 0.012 4.333 4.320 0.002 0.000 0.198 151 K C 1.300 177.920 176.600 0.033 0.000 1.044 151 K CA 0.576 56.873 56.287 0.016 0.000 0.973 151 K CB 0.281 32.801 32.500 0.034 0.000 0.767 151 K HN 0.066 nan 8.250 nan 0.000 0.475 152 Q N 0.165 119.977 119.800 0.020 0.000 2.198 152 Q HA 0.139 4.480 4.340 0.002 0.000 0.209 152 Q C 1.452 177.543 176.000 0.151 0.000 0.848 152 Q CA 0.036 55.905 55.803 0.110 0.000 0.974 152 Q CB 0.511 29.361 28.738 0.188 0.000 1.115 152 Q HN 0.299 nan 8.270 nan 0.000 0.494 153 L N 0.846 122.101 121.223 0.054 0.000 2.191 153 L HA -0.245 4.096 4.340 0.002 0.000 0.212 153 L C 1.740 178.692 176.870 0.137 0.000 1.103 153 L CA 1.585 56.480 54.840 0.092 0.000 0.769 153 L CB -0.518 41.572 42.059 0.052 0.000 0.908 153 L HN 0.391 nan 8.230 nan 0.000 0.438 154 N N 0.032 118.796 118.700 0.107 0.000 2.443 154 N HA -0.215 4.526 4.740 0.002 0.000 0.184 154 N C 1.469 177.033 175.510 0.090 0.000 1.037 154 N CA 0.931 54.030 53.050 0.083 0.000 0.896 154 N CB -0.224 38.298 38.487 0.059 0.000 0.959 154 N HN 0.273 nan 8.380 nan 0.000 0.442 155 K N 0.107 120.596 120.400 0.148 0.000 2.487 155 K HA 0.121 4.442 4.320 0.002 0.000 0.192 155 K C 1.280 177.919 176.600 0.065 0.000 1.027 155 K CA 0.009 56.349 56.287 0.088 0.000 1.054 155 K CB 0.242 32.784 32.500 0.070 0.000 0.824 155 K HN 0.046 nan 8.250 nan 0.000 0.510 156 V N 1.982 122.001 119.914 0.175 0.000 2.317 156 V HA -0.212 3.909 4.120 0.002 0.000 0.251 156 V C -1.037 175.050 176.094 -0.011 0.000 1.065 156 V CA 1.923 64.290 62.300 0.111 0.000 1.049 156 V CB -0.937 30.961 31.823 0.125 0.000 0.651 156 V HN 0.239 nan 8.190 nan 0.000 0.450 157 P HA -0.078 nan 4.420 nan 0.000 0.230 157 P C 1.268 178.529 177.300 -0.065 0.000 1.158 157 P CA 0.923 64.004 63.100 -0.032 0.000 0.769 157 P CB -0.041 31.651 31.700 -0.014 0.000 0.807 158 E N -0.952 119.195 120.200 -0.089 0.000 2.435 158 E HA 0.017 4.368 4.350 0.002 0.000 0.195 158 E C 0.144 176.648 176.600 -0.159 0.000 1.029 158 E CA 0.104 56.432 56.400 -0.119 0.000 0.865 158 E CB 0.026 29.645 29.700 -0.136 0.000 0.833 158 E HN 0.053 nan 8.360 nan 0.000 0.510 159 V N 2.591 122.398 119.914 -0.179 0.000 2.439 159 V HA 0.002 4.123 4.120 0.002 0.000 0.271 159 V C 0.907 176.899 176.094 -0.171 0.000 1.040 159 V CA 0.442 62.628 62.300 -0.191 0.000 1.002 159 V CB 0.986 32.686 31.823 -0.205 0.000 1.000 159 V HN 0.103 nan 8.190 nan 0.000 0.477 160 K N 3.193 123.458 120.400 -0.224 0.000 2.402 160 K HA 0.298 4.619 4.320 0.002 0.000 0.204 160 K C 0.227 176.396 176.600 -0.718 0.000 1.056 160 K CA 0.075 56.126 56.287 -0.392 0.000 1.069 160 K CB 0.459 32.719 32.500 -0.399 0.000 0.888 160 K HN 0.687 nan 8.250 nan 0.000 0.546 161 H N 0.134 119.184 119.070 -0.033 0.000 2.894 161 H HA 0.376 4.933 4.556 0.002 0.000 0.368 161 H C -2.544 172.797 175.328 0.021 0.000 1.181 161 H CA -2.217 53.823 56.048 -0.014 0.000 1.146 161 H CB 1.626 31.377 29.762 -0.018 0.000 1.839 161 H HN -0.272 nan 8.280 nan 0.000 0.557 162 P HA 0.280 nan 4.420 nan 0.000 0.271 162 P C -1.125 176.398 177.300 0.371 0.000 1.216 162 P CA -0.054 63.182 63.100 0.228 0.000 0.776 162 P CB 0.674 32.470 31.700 0.160 0.000 0.881 163 A N 2.801 125.818 122.820 0.329 0.000 2.455 163 A HA 0.662 4.983 4.320 0.002 0.000 0.300 163 A C -1.713 175.739 177.584 -0.219 0.000 1.040 163 A CA -0.541 51.569 52.037 0.122 0.000 0.697 163 A CB 0.968 20.105 19.000 0.228 0.000 1.265 163 A HN 0.513 nan 8.150 nan 0.000 0.407 164 L N 1.726 122.419 121.223 -0.884 0.000 2.365 164 L HA 0.955 5.296 4.340 0.002 0.000 0.273 164 L C -1.849 174.243 176.870 -1.298 0.000 1.000 164 L CA -0.471 53.753 54.840 -1.026 0.000 0.819 164 L CB 1.124 42.193 42.059 -1.650 0.000 1.284 164 L HN 0.536 nan 8.230 nan 0.000 0.418 165 F N 3.205 122.901 119.950 -0.423 0.000 2.540 165 F HA 0.521 5.049 4.527 0.002 0.000 0.317 165 F C -0.276 175.217 175.800 -0.511 0.000 1.104 165 F CA -0.543 57.219 58.000 -0.397 0.000 0.913 165 F CB 1.670 40.626 39.000 -0.073 0.000 1.170 165 F HN 0.408 nan 8.300 nan 0.000 0.450 166 H N 4.816 123.807 119.070 -0.131 0.000 2.541 166 H HA 0.461 5.018 4.556 0.002 0.000 0.316 166 H C -0.601 174.772 175.328 0.076 0.000 1.043 166 H CA -0.544 55.524 56.048 0.034 0.000 1.232 166 H CB 1.453 31.035 29.762 -0.300 0.000 1.406 166 H HN 0.363 nan 8.280 nan 0.000 0.469 167 M N 2.022 121.702 119.600 0.134 0.000 2.243 167 M HA 0.276 4.757 4.480 0.002 0.000 0.324 167 M C 0.867 177.318 176.300 0.252 0.000 1.031 167 M CA -0.795 54.429 55.300 -0.125 0.000 0.949 167 M CB 1.715 33.591 32.600 -1.207 0.000 1.615 167 M HN 0.616 nan 8.290 nan 0.000 0.430 168 G N 1.163 110.220 108.800 0.427 0.000 2.380 168 G HA2 0.433 4.394 3.960 0.002 0.000 0.262 168 G HA3 0.433 4.394 3.960 0.002 0.000 0.262 168 G C 0.820 175.947 174.900 0.378 0.000 1.243 168 G CA -0.374 44.994 45.100 0.448 0.000 0.865 168 G HN 0.970 nan 8.290 nan 0.000 0.513 169 G N 1.128 110.150 108.800 0.371 0.000 2.572 169 G HA2 0.045 4.006 3.960 0.002 0.000 0.216 169 G HA3 0.045 4.006 3.960 0.002 0.000 0.216 169 G C 0.757 175.784 174.900 0.211 0.000 1.133 169 G CA 0.159 45.477 45.100 0.363 0.000 0.791 169 G HN 0.599 nan 8.290 nan 0.000 0.538 170 Q N 0.703 120.594 119.800 0.151 0.000 2.235 170 Q HA 0.302 4.644 4.340 0.002 0.000 0.256 170 Q C -1.186 174.884 176.000 0.115 0.000 0.951 170 Q CA -0.934 54.923 55.803 0.090 0.000 0.890 170 Q CB 1.582 30.329 28.738 0.015 0.000 1.279 170 Q HN 0.058 nan 8.270 nan 0.000 0.444 171 D N 0.726 121.196 120.400 0.117 0.000 2.372 171 D HA 0.090 4.732 4.640 0.002 0.000 0.243 171 D C 0.088 176.488 176.300 0.166 0.000 1.121 171 D CA 0.380 54.477 54.000 0.161 0.000 0.898 171 D CB 1.023 41.911 40.800 0.148 0.000 1.202 171 D HN 0.564 nan 8.370 nan 0.000 0.428 172 H N 0.102 119.212 119.070 0.066 0.000 4.939 172 H HA 0.063 4.621 4.556 0.002 0.000 0.096 172 H C 0.678 176.102 175.328 0.160 0.000 1.270 172 H CA -0.183 55.792 56.048 -0.121 0.000 0.659 172 H CB 0.207 29.584 29.762 -0.641 0.000 1.488 172 H HN 0.250 nan 8.280 nan 0.000 0.151 173 F N 1.192 121.350 119.950 0.347 0.000 2.315 173 F HA 0.209 4.737 4.527 0.002 0.000 0.284 173 F C 0.948 176.880 175.800 0.221 0.000 1.049 173 F CA 0.065 58.184 58.000 0.200 0.000 1.323 173 F CB -0.082 39.020 39.000 0.170 0.000 1.113 173 F HN -0.095 nan 8.300 nan 0.000 0.544 174 V N 2.876 123.017 119.914 0.378 0.000 2.546 174 V HA 0.249 4.370 4.120 0.002 0.000 0.284 174 V C -2.031 174.227 176.094 0.273 0.000 1.050 174 V CA -1.790 60.634 62.300 0.207 0.000 0.981 174 V CB 0.908 32.702 31.823 -0.049 0.000 0.990 174 V HN -0.095 nan 8.190 nan 0.000 0.474 175 P HA 0.255 nan 4.420 nan 0.000 0.272 175 P C -0.488 176.937 177.300 0.207 0.000 1.230 175 P CA -0.156 63.061 63.100 0.195 0.000 0.788 175 P CB 0.504 32.289 31.700 0.142 0.000 0.949 176 A N 2.924 125.866 122.820 0.204 0.000 2.386 176 A HA 0.464 4.785 4.320 0.002 0.000 0.248 176 A C -1.878 175.831 177.584 0.208 0.000 1.082 176 A CA -0.935 51.242 52.037 0.233 0.000 0.789 176 A CB -1.165 17.986 19.000 0.251 0.000 1.025 176 A HN 0.449 nan 8.150 nan 0.000 0.490 177 P HA 0.152 nan 4.420 nan 0.000 0.276 177 P C -0.110 177.311 177.300 0.201 0.000 1.252 177 P CA -0.333 62.886 63.100 0.197 0.000 0.802 177 P CB 0.746 32.553 31.700 0.178 0.000 1.035 178 S N 0.720 116.473 115.700 0.088 0.000 2.481 178 S HA 0.020 4.491 4.470 0.002 0.000 0.282 178 S C 1.508 176.052 174.600 -0.093 0.000 1.243 178 S CA -0.315 57.880 58.200 -0.009 0.000 1.078 178 S CB -0.460 62.725 63.200 -0.026 0.000 0.916 178 S HN 0.417 nan 8.310 nan 0.000 0.495 179 R N 3.310 123.594 120.500 -0.359 0.000 2.105 179 R HA -0.144 4.197 4.340 0.002 0.000 0.239 179 R C 2.313 178.319 176.300 -0.490 0.000 1.135 179 R CA 1.988 57.542 56.100 -0.910 0.000 0.967 179 R CB -0.213 29.477 30.300 -1.017 0.000 0.861 179 R HN 0.845 nan 8.270 nan 0.000 0.442 180 Q N -0.022 119.606 119.800 -0.287 0.000 2.016 180 Q HA -0.166 4.175 4.340 0.002 0.000 0.200 180 Q C 2.098 178.028 176.000 -0.116 0.000 0.978 180 Q CA 1.296 56.990 55.803 -0.182 0.000 0.833 180 Q CB 0.021 28.681 28.738 -0.130 0.000 0.895 180 Q HN 0.224 nan 8.270 nan 0.000 0.427 181 L N 0.672 121.843 121.223 -0.087 0.000 2.042 181 L HA -0.234 4.107 4.340 0.002 0.000 0.210 181 L C 2.227 179.061 176.870 -0.060 0.000 1.076 181 L CA 1.315 56.123 54.840 -0.053 0.000 0.749 181 L CB -0.479 41.557 42.059 -0.039 0.000 0.893 181 L HN 0.337 nan 8.230 nan 0.000 0.432 182 I N -1.280 119.237 120.570 -0.088 0.000 2.233 182 I HA -0.230 3.941 4.170 0.002 0.000 0.243 182 I C 2.341 178.352 176.117 -0.177 0.000 1.093 182 I CA 1.428 62.604 61.300 -0.207 0.000 1.380 182 I CB -1.471 36.439 38.000 -0.150 0.000 1.067 182 I HN 0.263 nan 8.210 nan 0.000 0.413 183 T N 0.876 115.393 114.554 -0.061 0.000 2.684 183 T HA -0.187 4.164 4.350 0.002 0.000 0.267 183 T C 1.782 176.501 174.700 0.033 0.000 1.036 183 T CA 1.469 63.569 62.100 -0.000 0.000 1.148 183 T CB -0.218 68.605 68.868 -0.075 0.000 0.863 183 T HN 0.412 nan 8.240 nan 0.000 0.436 184 E N 0.463 120.665 120.200 0.002 0.000 2.047 184 E HA -0.047 4.304 4.350 0.002 0.000 0.191 184 E C 2.612 179.259 176.600 0.079 0.000 0.987 184 E CA 0.903 57.319 56.400 0.028 0.000 0.799 184 E CB -0.437 29.264 29.700 0.002 0.000 0.752 184 E HN 0.525 nan 8.360 nan 0.000 0.449 185 G N 1.005 109.863 108.800 0.096 0.000 2.459 185 G HA2 -0.249 3.712 3.960 0.002 0.000 0.217 185 G HA3 -0.249 3.712 3.960 0.002 0.000 0.217 185 G C 1.240 176.322 174.900 0.303 0.000 1.183 185 G CA 0.578 45.780 45.100 0.171 0.000 0.776 185 G HN 0.106 nan 8.290 nan 0.000 0.552 186 F N 1.918 121.877 119.950 0.015 0.000 2.234 186 F HA 0.085 4.613 4.527 0.002 0.000 0.299 186 F C 2.867 178.693 175.800 0.043 0.000 1.087 186 F CA 0.333 58.355 58.000 0.037 0.000 1.340 186 F CB -0.901 38.120 39.000 0.035 0.000 1.031 186 F HN 0.183 nan 8.300 nan 0.000 0.500 187 G N -0.523 108.421 108.800 0.240 0.000 2.479 187 G HA2 -0.178 3.783 3.960 0.002 0.000 0.220 187 G HA3 -0.178 3.783 3.960 0.002 0.000 0.220 187 G C 1.824 176.779 174.900 0.091 0.000 1.115 187 G CA 0.779 45.960 45.100 0.136 0.000 0.757 187 G HN 0.439 nan 8.290 nan 0.000 0.560 188 A N -0.350 122.524 122.820 0.088 0.000 2.168 188 A HA 0.125 4.446 4.320 0.002 0.000 0.215 188 A C 1.174 178.780 177.584 0.036 0.000 1.152 188 A CA 0.637 52.707 52.037 0.055 0.000 0.716 188 A CB -0.045 18.986 19.000 0.052 0.000 0.794 188 A HN 0.322 nan 8.150 nan 0.000 0.465 189 N N -0.518 118.204 118.700 0.036 0.000 2.540 189 N HA 0.261 5.002 4.740 0.002 0.000 0.275 189 N C -2.543 172.976 175.510 0.014 0.000 1.053 189 N CA -2.034 51.018 53.050 0.005 0.000 0.876 189 N CB 1.807 40.275 38.487 -0.031 0.000 1.284 189 N HN -0.100 nan 8.380 nan 0.000 0.518 190 P HA -0.036 nan 4.420 nan 0.000 0.231 190 P C 1.195 178.520 177.300 0.041 0.000 1.158 190 P CA 0.540 63.662 63.100 0.036 0.000 0.763 190 P CB 0.577 32.296 31.700 0.032 0.000 0.805 191 L N -1.482 119.753 121.223 0.019 0.000 2.395 191 L HA 0.044 4.385 4.340 0.002 0.000 0.218 191 L C 1.288 178.195 176.870 0.062 0.000 1.130 191 L CA 0.322 55.184 54.840 0.036 0.000 0.826 191 L CB -0.275 41.777 42.059 -0.012 0.000 0.941 191 L HN -0.047 nan 8.230 nan 0.000 0.451 192 L N 0.171 121.404 121.223 0.017 0.000 2.289 192 L HA 0.306 4.647 4.340 0.002 0.000 0.285 192 L C -0.384 176.542 176.870 0.093 0.000 1.049 192 L CA -0.100 54.738 54.840 -0.002 0.000 0.804 192 L CB 1.385 43.250 42.059 -0.323 0.000 1.195 192 L HN 0.083 nan 8.230 nan 0.000 0.428 193 Q N 2.591 122.457 119.800 0.110 0.000 2.340 193 Q HA 0.648 4.989 4.340 0.002 0.000 0.268 193 Q C -1.364 174.661 176.000 0.042 0.000 1.031 193 Q CA -0.512 55.310 55.803 0.031 0.000 0.804 193 Q CB 3.536 32.235 28.738 -0.065 0.000 1.286 193 Q HN 0.401 nan 8.270 nan 0.000 0.448 194 V N 3.055 122.933 119.914 -0.059 0.000 2.841 194 V HA 0.517 4.638 4.120 0.002 0.000 0.310 194 V C -1.583 174.243 176.094 -0.446 0.000 1.090 194 V CA -0.407 61.824 62.300 -0.116 0.000 0.930 194 V CB 1.960 33.788 31.823 0.009 0.000 1.014 194 V HN 0.818 nan 8.190 nan 0.000 0.425 195 H N 3.828 122.801 119.070 -0.161 0.000 2.637 195 H HA 0.445 5.002 4.556 0.002 0.000 0.363 195 H C -1.607 173.434 175.328 -0.478 0.000 1.131 195 H CA -0.312 55.622 56.048 -0.189 0.000 1.183 195 H CB 1.813 31.525 29.762 -0.083 0.000 1.637 195 H HN 0.713 nan 8.280 nan 0.000 0.531 196 W N 1.723 122.917 121.300 -0.177 0.000 2.606 196 W HA 0.347 5.008 4.660 0.002 0.000 0.332 196 W C -0.798 175.440 176.519 -0.467 0.000 1.052 196 W CA -0.594 56.664 57.345 -0.146 0.000 1.223 196 W CB 0.904 30.315 29.460 -0.082 0.000 1.383 196 W HN 0.433 nan 8.180 nan 0.000 0.524 197 Y N 1.788 122.176 120.300 0.147 0.000 2.712 197 Y HA 0.198 4.749 4.550 0.002 0.000 0.328 197 Y C 1.095 176.995 175.900 0.001 0.000 0.995 197 Y CA -0.820 57.255 58.100 -0.042 0.000 1.283 197 Y CB 0.706 38.948 38.460 -0.362 0.000 1.092 197 Y HN 0.512 nan 8.280 nan 0.000 0.519 198 E N 0.981 121.230 120.200 0.081 0.000 2.338 198 E HA -0.118 4.233 4.350 0.002 0.000 0.197 198 E C 0.641 177.255 176.600 0.023 0.000 1.007 198 E CA 0.781 57.224 56.400 0.073 0.000 0.849 198 E CB 0.302 30.020 29.700 0.031 0.000 0.774 198 E HN 0.572 nan 8.360 nan 0.000 0.506 199 E N -0.077 120.112 120.200 -0.019 0.000 2.437 199 E HA 0.267 4.618 4.350 0.002 0.000 0.195 199 E C -0.296 176.239 176.600 -0.109 0.000 1.029 199 E CA -0.072 56.289 56.400 -0.064 0.000 0.948 199 E CB 0.972 30.624 29.700 -0.081 0.000 1.082 199 E HN 0.112 nan 8.360 nan 0.000 0.456 200 A N -0.321 122.448 122.820 -0.085 0.000 2.587 200 A HA 0.772 5.093 4.320 0.002 0.000 0.293 200 A C 0.167 177.757 177.584 0.009 0.000 1.087 200 A CA -0.243 51.721 52.037 -0.120 0.000 0.692 200 A CB 1.635 20.426 19.000 -0.348 0.000 1.291 200 A HN 0.124 nan 8.150 nan 0.000 0.407 201 G N -0.870 107.905 108.800 -0.043 0.000 2.971 201 G HA2 0.565 4.526 3.960 0.002 0.000 0.235 201 G HA3 0.565 4.526 3.960 0.002 0.000 0.235 201 G C -0.116 174.742 174.900 -0.071 0.000 1.351 201 G CA -0.146 44.935 45.100 -0.032 0.000 1.039 201 G HN 1.390 nan 8.290 nan 0.000 0.563 202 H N -2.057 116.958 119.070 -0.091 0.000 2.745 202 H HA 0.422 4.979 4.556 0.002 0.000 0.373 202 H C 0.720 175.592 175.328 -0.759 0.000 1.226 202 H CA 0.332 56.081 56.048 -0.498 0.000 1.435 202 H CB 0.603 30.212 29.762 -0.254 0.000 1.461 202 H HN 0.510 nan 8.280 nan 0.000 0.616 203 S N 0.006 114.785 115.700 -1.534 0.000 3.490 203 S HA -0.280 4.191 4.470 0.002 0.000 0.301 203 S C 0.713 174.985 174.600 -0.546 0.000 1.233 203 S CA 0.922 58.598 58.200 -0.873 0.000 0.914 203 S CB -2.474 60.548 63.200 -0.297 0.000 1.047 203 S HN 0.767 nan 8.310 nan 0.000 0.602 204 F N 0.270 119.919 119.950 -0.503 0.000 2.451 204 F HA 0.472 5.000 4.527 0.002 0.000 0.299 204 F C 1.845 177.657 175.800 0.021 0.000 1.101 204 F CA 0.421 58.308 58.000 -0.188 0.000 1.436 204 F CB -0.782 38.101 39.000 -0.194 0.000 1.074 204 F HN 0.298 nan 8.300 nan 0.000 0.553 205 A N 0.540 123.419 122.820 0.098 0.000 2.251 205 A HA 0.145 4.466 4.320 0.002 0.000 0.209 205 A C 1.215 178.853 177.584 0.090 0.000 1.187 205 A CA -0.245 51.916 52.037 0.206 0.000 0.823 205 A CB -0.547 18.520 19.000 0.113 0.000 0.846 205 A HN 0.394 nan 8.150 nan 0.000 0.486 206 R N 0.602 121.013 120.500 -0.148 0.000 2.229 206 R HA 0.280 4.621 4.340 0.002 0.000 0.332 206 R C 1.181 177.271 176.300 -0.350 0.000 0.989 206 R CA 0.531 56.329 56.100 -0.503 0.000 0.842 206 R CB 0.644 30.304 30.300 -1.066 0.000 1.119 206 R HN 0.282 nan 8.270 nan 0.000 0.456 207 T N -0.264 113.965 114.554 -0.543 0.000 2.929 207 T HA -0.174 4.177 4.350 0.002 0.000 0.271 207 T C 1.565 175.982 174.700 -0.471 0.000 1.085 207 T CA 1.461 63.011 62.100 -0.917 0.000 1.125 207 T CB -0.171 68.255 68.868 -0.737 0.000 0.874 207 T HN 0.573 nan 8.240 nan 0.000 0.494 208 S N 0.375 115.878 115.700 -0.330 0.000 2.607 208 S HA 0.190 4.661 4.470 0.002 0.000 0.224 208 S C 0.948 175.435 174.600 -0.189 0.000 0.969 208 S CA -0.214 57.845 58.200 -0.235 0.000 0.927 208 S CB -0.357 62.705 63.200 -0.230 0.000 0.772 208 S HN 0.456 nan 8.310 nan 0.000 0.533 209 S N 1.581 117.172 115.700 -0.182 0.000 2.562 209 S HA 0.373 4.844 4.470 0.002 0.000 0.275 209 S C 1.262 175.856 174.600 -0.009 0.000 1.281 209 S CA -0.151 57.992 58.200 -0.095 0.000 1.045 209 S CB 1.061 64.187 63.200 -0.124 0.000 0.962 209 S HN 0.534 nan 8.310 nan 0.000 0.503 210 S N 3.105 118.836 115.700 0.052 0.000 2.515 210 S HA 0.050 4.521 4.470 0.002 0.000 0.231 210 S C 1.415 175.993 174.600 -0.036 0.000 0.987 210 S CA 0.591 58.839 58.200 0.079 0.000 0.936 210 S CB -0.308 63.029 63.200 0.229 0.000 0.766 210 S HN 0.849 nan 8.310 nan 0.000 0.528 211 G N -0.275 108.465 108.800 -0.100 0.000 3.233 211 G HA2 0.176 4.137 3.960 0.002 0.000 0.234 211 G HA3 0.176 4.137 3.960 0.002 0.000 0.234 211 G C -0.051 174.781 174.900 -0.113 0.000 1.137 211 G CA -0.632 44.294 45.100 -0.289 0.000 0.763 211 G HN 0.515 nan 8.290 nan 0.000 0.549 212 Y N 1.492 121.703 120.300 -0.148 0.000 2.717 212 Y HA 0.332 4.883 4.550 0.002 0.000 0.330 212 Y C -0.473 175.389 175.900 -0.063 0.000 1.217 212 Y CA -0.126 57.923 58.100 -0.085 0.000 1.506 212 Y CB 0.845 39.251 38.460 -0.090 0.000 1.268 212 Y HN -0.109 nan 8.280 nan 0.000 0.561 213 V N 8.139 127.674 119.914 -0.632 0.000 2.447 213 V HA 0.370 4.491 4.120 0.002 0.000 0.292 213 V C 0.716 176.276 176.094 -0.889 0.000 1.021 213 V CA -0.203 61.725 62.300 -0.620 0.000 0.850 213 V CB 0.686 32.281 31.823 -0.380 0.000 1.005 213 V HN 1.040 nan 8.190 nan 0.000 0.426 214 A N 3.888 126.163 122.820 -0.908 0.000 1.908 214 A HA -0.137 4.184 4.320 0.002 0.000 0.218 214 A C 2.330 179.753 177.584 -0.270 0.000 1.181 214 A CA 2.381 54.072 52.037 -0.577 0.000 0.627 214 A CB -0.349 18.544 19.000 -0.178 0.000 0.818 214 A HN 1.052 nan 8.150 nan 0.000 0.445 215 S N -0.076 115.488 115.700 -0.227 0.000 2.387 215 S HA 0.119 4.590 4.470 0.002 0.000 0.226 215 S C 2.076 176.593 174.600 -0.139 0.000 1.026 215 S CA 1.221 59.342 58.200 -0.132 0.000 0.972 215 S CB -0.585 62.553 63.200 -0.103 0.000 0.814 215 S HN 0.859 nan 8.310 nan 0.000 0.477 216 A N 2.121 124.777 122.820 -0.273 0.000 1.897 216 A HA 0.428 4.749 4.320 0.002 0.000 0.215 216 A C 2.541 179.921 177.584 -0.339 0.000 1.181 216 A CA 1.491 53.248 52.037 -0.465 0.000 0.620 216 A CB -1.464 16.882 19.000 -1.090 0.000 0.821 216 A HN 0.818 nan 8.150 nan 0.000 0.443 217 A N 0.052 122.828 122.820 -0.073 0.000 1.883 217 A HA 0.120 4.441 4.320 0.002 0.000 0.217 217 A C 2.512 180.152 177.584 0.093 0.000 1.186 217 A CA 2.274 54.433 52.037 0.203 0.000 0.624 217 A CB -1.053 18.052 19.000 0.174 0.000 0.822 217 A HN 1.033 nan 8.150 nan 0.000 0.444 218 A N -0.803 122.032 122.820 0.026 0.000 1.898 218 A HA 0.029 4.350 4.320 0.002 0.000 0.216 218 A C 2.128 179.747 177.584 0.059 0.000 1.181 218 A CA 1.694 53.760 52.037 0.048 0.000 0.620 218 A CB -0.587 18.433 19.000 0.034 0.000 0.819 218 A HN 0.664 nan 8.150 nan 0.000 0.442 219 L N -0.209 121.040 121.223 0.043 0.000 2.056 219 L HA 0.005 4.346 4.340 0.002 0.000 0.207 219 L C 2.624 179.530 176.870 0.060 0.000 1.078 219 L CA 2.112 56.998 54.840 0.078 0.000 0.749 219 L CB -0.921 41.221 42.059 0.138 0.000 0.901 219 L HN 0.334 nan 8.230 nan 0.000 0.433 220 A N -0.436 122.347 122.820 -0.061 0.000 1.902 220 A HA -0.203 4.118 4.320 0.002 0.000 0.217 220 A C 2.080 179.532 177.584 -0.220 0.000 1.181 220 A CA 1.764 53.524 52.037 -0.462 0.000 0.623 220 A CB -0.747 17.737 19.000 -0.859 0.000 0.818 220 A HN 0.579 nan 8.150 nan 0.000 0.443 221 N N 0.183 118.934 118.700 0.084 0.000 2.120 221 N HA -0.178 4.563 4.740 0.002 0.000 0.188 221 N C 1.768 177.487 175.510 0.349 0.000 1.024 221 N CA 1.700 54.953 53.050 0.338 0.000 0.852 221 N CB -0.466 38.167 38.487 0.243 0.000 1.003 221 N HN 0.863 nan 8.380 nan 0.000 0.424 222 E N 1.169 121.499 120.200 0.216 0.000 2.110 222 E HA -0.134 4.217 4.350 0.002 0.000 0.193 222 E C 1.818 178.524 176.600 0.177 0.000 0.988 222 E CA 0.931 57.446 56.400 0.192 0.000 0.804 222 E CB -0.138 29.641 29.700 0.132 0.000 0.745 222 E HN 0.230 nan 8.360 nan 0.000 0.458 223 R N 0.260 120.849 120.500 0.148 0.000 2.092 223 R HA -0.035 4.306 4.340 0.002 0.000 0.231 223 R C 2.490 178.930 176.300 0.233 0.000 1.119 223 R CA 1.878 58.077 56.100 0.164 0.000 0.970 223 R CB -0.431 29.956 30.300 0.145 0.000 0.864 223 R HN 0.211 nan 8.270 nan 0.000 0.440 224 T N 1.508 116.226 114.554 0.274 0.000 2.708 224 T HA -0.096 4.255 4.350 0.002 0.000 0.266 224 T C 1.826 176.677 174.700 0.251 0.000 1.037 224 T CA 1.159 63.436 62.100 0.295 0.000 1.146 224 T CB -0.144 68.986 68.868 0.436 0.000 0.865 224 T HN 0.115 nan 8.240 nan 0.000 0.435 225 L N 0.775 122.136 121.223 0.229 0.000 2.056 225 L HA -0.095 4.247 4.340 0.002 0.000 0.207 225 L C 2.476 179.451 176.870 0.175 0.000 1.078 225 L CA 1.089 56.020 54.840 0.150 0.000 0.749 225 L CB -0.558 41.595 42.059 0.155 0.000 0.901 225 L HN 0.151 nan 8.230 nan 0.000 0.433 226 D N -0.272 120.243 120.400 0.192 0.000 2.144 226 D HA -0.204 4.437 4.640 0.002 0.000 0.199 226 D C 1.915 178.338 176.300 0.205 0.000 0.984 226 D CA 1.172 55.276 54.000 0.173 0.000 0.834 226 D CB -0.137 40.760 40.800 0.162 0.000 0.955 226 D HN 0.216 nan 8.370 nan 0.000 0.465 227 F N 0.919 120.910 119.950 0.067 0.000 2.234 227 F HA -0.013 4.515 4.527 0.002 0.000 0.299 227 F C 1.982 177.798 175.800 0.027 0.000 1.087 227 F CA 0.890 58.916 58.000 0.043 0.000 1.340 227 F CB 0.013 39.029 39.000 0.027 0.000 1.031 227 F HN -0.122 nan 8.300 nan 0.000 0.500 228 L N -0.729 120.570 121.223 0.127 0.000 2.375 228 L HA 0.057 4.398 4.340 0.002 0.000 0.215 228 L C 2.663 179.609 176.870 0.126 0.000 1.108 228 L CA 0.641 55.487 54.840 0.010 0.000 0.830 228 L CB -0.981 40.992 42.059 -0.145 0.000 0.959 228 L HN 0.155 nan 8.230 nan 0.000 0.457 229 A N 1.276 124.186 122.820 0.150 0.000 1.917 229 A HA -0.157 4.164 4.320 0.002 0.000 0.219 229 A C -0.093 177.516 177.584 0.043 0.000 1.182 229 A CA 1.722 53.834 52.037 0.125 0.000 0.633 229 A CB -1.749 17.300 19.000 0.082 0.000 0.819 229 A HN 0.270 nan 8.150 nan 0.000 0.448 230 P HA -0.125 nan 4.420 nan 0.000 0.221 230 P C 1.126 178.410 177.300 -0.027 0.000 1.145 230 P CA 0.740 63.819 63.100 -0.034 0.000 0.795 230 P CB -0.137 31.514 31.700 -0.081 0.000 0.775 231 L N -1.657 119.565 121.223 -0.001 0.000 2.362 231 L HA -0.096 4.245 4.340 0.002 0.000 0.219 231 L C 1.190 178.066 176.870 0.011 0.000 1.134 231 L CA 0.776 55.628 54.840 0.019 0.000 0.807 231 L CB -0.719 41.386 42.059 0.077 0.000 0.927 231 L HN 0.128 nan 8.230 nan 0.000 0.447 232 Q N 0.047 119.837 119.800 -0.017 0.000 2.327 232 Q HA 0.183 4.524 4.340 0.002 0.000 0.254 232 Q C 0.263 176.227 176.000 -0.061 0.000 0.952 232 Q CA -0.420 55.330 55.803 -0.088 0.000 0.884 232 Q CB 1.311 29.949 28.738 -0.167 0.000 1.224 232 Q HN 0.170 nan 8.270 nan 0.000 0.422 233 S N 0.000 115.662 115.700 -0.064 0.000 2.498 233 S HA 0.000 4.471 4.470 0.002 0.000 0.327 233 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 233 S CB 0.000 63.177 63.200 -0.039 0.000 0.593 233 S HN 0.000 nan 8.310 nan 0.000 0.517