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 1mzz_1_A DATA FIRST_RESID 39 DATA SEQUENCE VDLSNLPRVK HTLVPPPFAH AHEQVAASGP VINEFEMRII EKEVQLDEDA DATA SEQUENCE YLQAMTFDGS IPGPLMIVHE GDYVELTLIN PPENTMPHNI DFHAATGALG DATA SEQUENCE GGGLTLINPG EKVVLRFKAT RAGAFVYHCA PGGPMIPWHV VSGTAGCIMV DATA SEQUENCE LPRDGLKDHE GKPVRYDTVY YIGESDHYIP KDEDGTYMRF SDPSEGYEDM DATA SEQUENCE VAVMDTLIPS HIVFNGAVGA LTGEGALKAK VGDNVLFVHS QPNRDSRPHL DATA SEQUENCE IGGHGDLVWE TGKFHNAPER DLETWFIRGG TAGAALYKFL QPGVYAYVNH DATA SEQUENCE NLIEAVHKGA TAHVLVEGEW DNDLMEQVVA PVGL 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 39 V HA 0.000 nan 4.120 nan 0.000 0.244 39 V C 0.000 176.072 176.094 -0.037 0.000 1.182 39 V CA 0.000 62.297 62.300 -0.006 0.000 1.235 39 V CB 0.000 31.823 31.823 -0.000 0.000 1.184 40 D N -0.451 119.910 120.400 -0.064 0.000 4.719 40 D HA -0.159 4.479 4.640 -0.002 0.000 0.171 40 D C 0.673 176.902 176.300 -0.120 0.000 0.630 40 D CA 0.873 54.829 54.000 -0.073 0.000 1.506 40 D CB -1.218 39.551 40.800 -0.052 0.000 0.995 40 D HN 1.683 nan 8.370 nan 0.000 0.563 41 L N -0.858 120.278 121.223 -0.145 0.000 5.174 41 L HA -0.275 4.063 4.340 -0.002 0.000 0.420 41 L C 1.744 178.526 176.870 -0.147 0.000 0.973 41 L CA 1.190 55.907 54.840 -0.206 0.000 1.381 41 L CB -2.502 39.340 42.059 -0.361 0.000 1.819 41 L HN 0.519 nan 8.230 nan 0.000 0.645 42 S N -1.082 114.557 115.700 -0.102 0.000 2.474 42 S HA -0.092 4.377 4.470 -0.002 0.000 0.235 42 S C 1.193 175.754 174.600 -0.066 0.000 0.997 42 S CA 1.545 59.697 58.200 -0.080 0.000 0.949 42 S CB -0.182 62.982 63.200 -0.061 0.000 0.766 42 S HN 0.598 nan 8.310 nan 0.000 0.517 43 N N 0.633 119.297 118.700 -0.060 0.000 2.353 43 N HA 0.327 5.065 4.740 -0.002 0.000 0.185 43 N C -0.065 175.419 175.510 -0.044 0.000 1.098 43 N CA 0.094 53.117 53.050 -0.046 0.000 0.872 43 N CB -0.110 38.357 38.487 -0.033 0.000 0.970 43 N HN 0.448 nan 8.380 nan 0.000 0.467 44 L N 1.408 122.596 121.223 -0.058 0.000 2.417 44 L HA 0.318 4.657 4.340 -0.002 0.000 0.268 44 L C -1.899 174.943 176.870 -0.046 0.000 1.158 44 L CA -1.677 53.139 54.840 -0.041 0.000 0.819 44 L CB 0.289 42.318 42.059 -0.050 0.000 1.112 44 L HN -0.139 nan 8.230 nan 0.000 0.458 45 P HA 0.198 nan 4.420 nan 0.000 0.269 45 P C -0.954 176.313 177.300 -0.056 0.000 1.209 45 P CA -0.072 63.002 63.100 -0.043 0.000 0.776 45 P CB 0.557 32.237 31.700 -0.032 0.000 0.876 46 R N 1.212 121.665 120.500 -0.079 0.000 2.514 46 R HA 0.635 4.974 4.340 -0.002 0.000 0.301 46 R C -1.147 175.068 176.300 -0.142 0.000 0.962 46 R CA -0.889 55.148 56.100 -0.105 0.000 0.882 46 R CB 1.602 31.836 30.300 -0.110 0.000 1.143 46 R HN 0.199 nan 8.270 nan 0.000 0.452 47 V N 3.105 122.894 119.914 -0.207 0.000 2.531 47 V HA 0.289 4.407 4.120 -0.002 0.000 0.301 47 V C -0.651 175.135 176.094 -0.513 0.000 1.034 47 V CA -0.886 61.208 62.300 -0.344 0.000 0.865 47 V CB 1.853 33.477 31.823 -0.331 0.000 0.995 47 V HN 0.489 nan 8.190 nan 0.000 0.424 48 K N 4.359 124.468 120.400 -0.485 0.000 2.240 48 K HA 0.472 4.790 4.320 -0.002 0.000 0.271 48 K C -0.600 175.658 176.600 -0.571 0.000 1.018 48 K CA -0.185 55.834 56.287 -0.447 0.000 0.874 48 K CB 0.301 32.657 32.500 -0.241 0.000 1.098 48 K HN 0.711 nan 8.250 nan 0.000 0.458 49 H N 1.683 120.527 119.070 -0.376 0.000 2.616 49 H HA 0.410 4.964 4.556 -0.002 0.000 0.353 49 H C -0.488 174.755 175.328 -0.140 0.000 1.170 49 H CA -0.579 55.269 56.048 -0.334 0.000 1.212 49 H CB 1.989 31.370 29.762 -0.634 0.000 1.653 49 H HN 0.484 nan 8.280 nan 0.000 0.537 50 T N 3.578 118.177 114.554 0.075 0.000 2.874 50 T HA 0.282 4.631 4.350 -0.002 0.000 0.321 50 T C 0.842 175.642 174.700 0.167 0.000 1.075 50 T CA -0.635 61.530 62.100 0.107 0.000 0.966 50 T CB 0.106 69.028 68.868 0.089 0.000 1.001 50 T HN 0.202 nan 8.240 nan 0.000 0.476 51 L N 3.553 124.895 121.223 0.198 0.000 2.483 51 L HA 0.421 4.759 4.340 -0.002 0.000 0.275 51 L C 0.622 177.627 176.870 0.224 0.000 1.220 51 L CA -0.250 54.737 54.840 0.245 0.000 0.833 51 L CB 0.379 42.571 42.059 0.221 0.000 1.102 51 L HN 0.399 nan 8.230 nan 0.000 0.490 52 V N 0.045 120.113 119.914 0.257 0.000 3.046 52 V HA 0.640 4.759 4.120 -0.002 0.000 0.316 52 V C -2.601 173.640 176.094 0.244 0.000 1.104 52 V CA -2.538 59.898 62.300 0.227 0.000 1.006 52 V CB 1.383 33.352 31.823 0.245 0.000 1.058 52 V HN 0.514 nan 8.190 nan 0.000 0.440 53 P HA 0.354 nan 4.420 nan 0.000 0.271 53 P C -2.655 174.808 177.300 0.271 0.000 1.216 53 P CA -0.978 62.256 63.100 0.224 0.000 0.776 53 P CB -0.037 31.782 31.700 0.198 0.000 0.881 54 P HA 0.062 nan 4.420 nan 0.000 0.271 54 P C -1.954 175.329 177.300 -0.029 0.000 1.233 54 P CA -1.353 61.786 63.100 0.066 0.000 0.789 54 P CB -0.369 31.288 31.700 -0.072 0.000 0.951 55 P HA 0.101 nan 4.420 nan 0.000 0.257 55 P C -0.179 176.935 177.300 -0.311 0.000 1.325 55 P CA 0.151 63.036 63.100 -0.357 0.000 0.850 55 P CB -0.010 31.384 31.700 -0.511 0.000 1.324 56 F N 1.556 121.606 119.950 0.166 0.000 2.352 56 F HA 0.547 5.072 4.527 -0.002 0.000 0.304 56 F C 1.272 177.154 175.800 0.138 0.000 1.215 56 F CA -0.567 57.534 58.000 0.168 0.000 1.121 56 F CB 0.200 39.285 39.000 0.143 0.000 1.329 56 F HN -0.101 nan 8.300 nan 0.000 0.528 57 A N -0.889 122.110 122.820 0.298 0.000 2.469 57 A HA 0.490 4.809 4.320 -0.002 0.000 0.299 57 A C -0.793 176.918 177.584 0.211 0.000 1.098 57 A CA -0.773 51.347 52.037 0.138 0.000 0.737 57 A CB 0.792 19.790 19.000 -0.003 0.000 1.312 57 A HN 0.851 nan 8.150 nan 0.000 0.414 58 H N 0.481 119.683 119.070 0.221 0.000 2.597 58 H HA 0.668 5.223 4.556 -0.002 0.000 0.370 58 H C 0.380 175.897 175.328 0.315 0.000 1.281 58 H CA 0.049 56.241 56.048 0.241 0.000 1.422 58 H CB 0.742 30.652 29.762 0.247 0.000 1.524 58 H HN 0.767 nan 8.280 nan 0.000 0.607 59 A N 1.253 124.347 122.820 0.458 0.000 2.425 59 A HA 0.385 4.704 4.320 -0.002 0.000 0.242 59 A C -0.459 177.387 177.584 0.437 0.000 1.077 59 A CA 0.341 52.569 52.037 0.317 0.000 0.781 59 A CB -0.530 18.588 19.000 0.197 0.000 1.020 59 A HN 1.052 nan 8.150 nan 0.000 0.494 60 H N -1.951 117.207 119.070 0.146 0.000 2.969 60 H HA 0.676 5.230 4.556 -0.003 0.000 0.304 60 H C -1.377 174.018 175.328 0.112 0.000 1.400 60 H CA -0.871 55.270 56.048 0.155 0.000 1.182 60 H CB 0.568 30.353 29.762 0.038 0.000 1.865 60 H HN 0.489 nan 8.280 nan 0.000 0.512 61 E N 0.466 120.771 120.200 0.175 0.000 2.199 61 E HA 0.186 4.535 4.350 -0.002 0.000 0.269 61 E C 0.232 176.965 176.600 0.221 0.000 0.899 61 E CA -0.691 55.743 56.400 0.057 0.000 0.772 61 E CB 2.306 32.045 29.700 0.065 0.000 1.155 61 E HN 0.641 nan 8.360 nan 0.000 0.408 62 Q N 0.549 120.387 119.800 0.062 0.000 2.030 62 Q HA -0.075 4.263 4.340 -0.002 0.000 0.204 62 Q C 0.252 176.366 176.000 0.190 0.000 0.986 62 Q CA 0.889 56.753 55.803 0.101 0.000 0.843 62 Q CB 0.151 28.763 28.738 -0.211 0.000 0.904 62 Q HN 0.278 nan 8.270 nan 0.000 0.420 63 V N 1.456 121.382 119.914 0.019 0.000 2.461 63 V HA 0.272 4.391 4.120 -0.002 0.000 0.275 63 V C -0.057 175.905 176.094 -0.220 0.000 1.047 63 V CA -0.594 61.665 62.300 -0.069 0.000 0.955 63 V CB 0.941 32.719 31.823 -0.075 0.000 0.988 63 V HN 0.263 nan 8.190 nan 0.000 0.471 64 A N 4.262 126.778 122.820 -0.508 0.000 2.477 64 A HA 0.542 4.861 4.320 -0.002 0.000 0.246 64 A C 1.275 178.727 177.584 -0.220 0.000 1.078 64 A CA 0.403 52.078 52.037 -0.602 0.000 0.770 64 A CB 0.497 19.124 19.000 -0.621 0.000 1.011 64 A HN 1.279 nan 8.150 nan 0.000 0.494 65 A N 2.068 124.812 122.820 -0.127 0.000 2.132 65 A HA 0.413 4.731 4.320 -0.002 0.000 0.213 65 A C 1.238 178.789 177.584 -0.056 0.000 1.154 65 A CA 1.198 53.194 52.037 -0.069 0.000 0.753 65 A CB -0.363 18.617 19.000 -0.034 0.000 0.826 65 A HN 1.566 nan 8.150 nan 0.000 0.469 66 S N -2.455 113.211 115.700 -0.056 0.000 2.840 66 S HA 0.690 5.158 4.470 -0.002 0.000 0.307 66 S C 0.470 175.050 174.600 -0.033 0.000 1.180 66 S CA -0.281 57.897 58.200 -0.037 0.000 0.846 66 S CB 0.495 63.683 63.200 -0.019 0.000 1.233 66 S HN 0.749 nan 8.310 nan 0.000 0.548 67 G N 0.284 109.075 108.800 -0.014 0.000 2.653 67 G HA2 0.539 4.497 3.960 -0.002 0.000 0.265 67 G HA3 0.539 4.497 3.960 -0.002 0.000 0.265 67 G C -2.836 172.076 174.900 0.020 0.000 1.237 67 G CA -1.541 43.558 45.100 -0.001 0.000 0.946 67 G HN 0.574 nan 8.290 nan 0.000 0.522 68 P HA 0.111 nan 4.420 nan 0.000 0.263 68 P C 0.113 177.464 177.300 0.085 0.000 1.168 68 P CA 0.206 63.352 63.100 0.075 0.000 0.759 68 P CB 0.621 32.380 31.700 0.099 0.000 0.782 69 V N 1.495 121.469 119.914 0.101 0.000 3.155 69 V HA 0.597 4.716 4.120 -0.002 0.000 0.313 69 V C -0.505 175.656 176.094 0.112 0.000 1.162 69 V CA -1.084 61.263 62.300 0.078 0.000 1.048 69 V CB 2.123 33.971 31.823 0.043 0.000 1.092 69 V HN 0.206 nan 8.190 nan 0.000 0.447 70 I N 2.607 123.199 120.570 0.037 0.000 2.321 70 I HA 0.408 4.576 4.170 -0.002 0.000 0.291 70 I C -0.340 175.750 176.117 -0.044 0.000 0.998 70 I CA -0.371 60.941 61.300 0.018 0.000 1.227 70 I CB 1.090 39.049 38.000 -0.068 0.000 1.368 70 I HN 0.629 nan 8.210 nan 0.000 0.466 71 N N 7.109 125.784 118.700 -0.043 0.000 2.414 71 N HA 0.242 4.980 4.740 -0.002 0.000 0.256 71 N C -0.662 174.670 175.510 -0.296 0.000 1.029 71 N CA -0.315 52.656 53.050 -0.132 0.000 0.948 71 N CB 1.412 39.894 38.487 -0.009 0.000 1.102 71 N HN 0.587 nan 8.380 nan 0.000 0.496 72 E N 1.768 121.736 120.200 -0.386 0.000 2.175 72 E HA 0.451 4.799 4.350 -0.002 0.000 0.278 72 E C -0.892 175.447 176.600 -0.434 0.000 0.969 72 E CA -0.329 55.898 56.400 -0.288 0.000 0.796 72 E CB 1.264 30.846 29.700 -0.196 0.000 1.104 72 E HN 0.339 nan 8.360 nan 0.000 0.395 73 F N 0.895 120.857 119.950 0.020 0.000 2.599 73 F HA 0.355 4.881 4.527 -0.002 0.000 0.311 73 F C -0.039 175.770 175.800 0.016 0.000 1.076 73 F CA -0.842 57.171 58.000 0.021 0.000 0.937 73 F CB 2.177 41.174 39.000 -0.004 0.000 1.282 73 F HN 0.358 nan 8.300 nan 0.000 0.460 74 E N 2.666 123.014 120.200 0.246 0.000 2.293 74 E HA 0.741 5.090 4.350 -0.002 0.000 0.270 74 E C -1.702 174.987 176.600 0.147 0.000 0.879 74 E CA -0.701 55.792 56.400 0.156 0.000 0.756 74 E CB 1.973 31.734 29.700 0.102 0.000 1.208 74 E HN 0.684 nan 8.360 nan 0.000 0.428 75 M N 2.751 122.428 119.600 0.127 0.000 2.421 75 M HA 0.458 4.937 4.480 -0.002 0.000 0.287 75 M C -0.963 175.423 176.300 0.143 0.000 1.183 75 M CA -0.697 54.685 55.300 0.138 0.000 0.916 75 M CB 2.663 35.343 32.600 0.133 0.000 1.701 75 M HN 0.399 nan 8.290 nan 0.000 0.470 76 R N 1.170 121.746 120.500 0.127 0.000 2.604 76 R HA 0.684 5.023 4.340 -0.002 0.000 0.287 76 R C -0.957 175.377 176.300 0.057 0.000 0.970 76 R CA -0.785 55.368 56.100 0.089 0.000 0.946 76 R CB 1.539 31.872 30.300 0.056 0.000 1.127 76 R HN 0.502 nan 8.270 nan 0.000 0.473 77 I N 3.129 123.681 120.570 -0.029 0.000 2.471 77 I HA 0.073 4.242 4.170 -0.002 0.000 0.286 77 I C -0.246 175.762 176.117 -0.181 0.000 1.079 77 I CA 0.396 61.562 61.300 -0.222 0.000 1.398 77 I CB 0.531 38.218 38.000 -0.522 0.000 1.403 77 I HN 0.291 nan 8.210 nan 0.000 0.530 78 I N 6.776 127.242 120.570 -0.172 0.000 2.389 78 I HA 0.321 4.490 4.170 -0.002 0.000 0.288 78 I C 0.056 176.096 176.117 -0.129 0.000 0.999 78 I CA -0.650 60.586 61.300 -0.106 0.000 1.129 78 I CB 1.312 39.284 38.000 -0.046 0.000 1.288 78 I HN 0.567 nan 8.210 nan 0.000 0.444 79 E N 6.953 127.099 120.200 -0.090 0.000 2.174 79 E HA 0.540 4.889 4.350 -0.002 0.000 0.282 79 E C -0.632 175.947 176.600 -0.035 0.000 0.992 79 E CA -0.588 55.769 56.400 -0.071 0.000 0.803 79 E CB 1.596 31.287 29.700 -0.016 0.000 1.090 79 E HN 0.535 nan 8.360 nan 0.000 0.396 80 K N 1.334 121.713 120.400 -0.036 0.000 2.625 80 K HA 0.305 4.624 4.320 -0.002 0.000 0.284 80 K C -1.162 175.434 176.600 -0.007 0.000 0.984 80 K CA -0.986 55.294 56.287 -0.011 0.000 0.865 80 K CB 1.358 33.852 32.500 -0.011 0.000 1.468 80 K HN 0.280 nan 8.250 nan 0.000 0.407 81 E N 1.872 122.084 120.200 0.019 0.000 2.259 81 E HA 0.280 4.629 4.350 -0.002 0.000 0.281 81 E C -0.549 176.082 176.600 0.051 0.000 1.037 81 E CA -0.809 55.618 56.400 0.045 0.000 0.854 81 E CB 1.244 30.980 29.700 0.060 0.000 1.051 81 E HN 0.478 nan 8.360 nan 0.000 0.409 82 V N 1.361 121.294 119.914 0.031 0.000 3.046 82 V HA 0.483 4.601 4.120 -0.002 0.000 0.316 82 V C -0.785 175.281 176.094 -0.048 0.000 1.104 82 V CA -1.033 61.258 62.300 -0.014 0.000 1.006 82 V CB 1.722 33.492 31.823 -0.088 0.000 1.058 82 V HN 0.770 nan 8.190 nan 0.000 0.440 83 Q N 1.221 120.931 119.800 -0.149 0.000 2.347 83 Q HA 0.558 4.896 4.340 -0.002 0.000 0.262 83 Q C -0.336 175.412 176.000 -0.419 0.000 0.980 83 Q CA -0.560 54.980 55.803 -0.438 0.000 0.867 83 Q CB 1.755 30.271 28.738 -0.371 0.000 1.242 83 Q HN 0.911 nan 8.270 nan 0.000 0.453 84 L N 2.385 123.283 121.223 -0.541 0.000 2.477 84 L HA 0.314 4.652 4.340 -0.002 0.000 0.220 84 L C 0.231 176.837 176.870 -0.441 0.000 1.106 84 L CA 0.351 54.895 54.840 -0.494 0.000 0.851 84 L CB 0.400 42.033 42.059 -0.709 0.000 0.994 84 L HN 0.683 nan 8.230 nan 0.000 0.462 85 D N -2.565 117.551 120.400 -0.472 0.000 2.725 85 D HA 0.051 4.690 4.640 -0.002 0.000 0.292 85 D C 0.390 176.529 176.300 -0.269 0.000 1.288 85 D CA -0.353 53.475 54.000 -0.286 0.000 0.784 85 D CB 0.983 41.666 40.800 -0.195 0.000 1.308 85 D HN -0.319 nan 8.370 nan 0.000 0.429 86 E N 0.043 120.157 120.200 -0.144 0.000 2.114 86 E HA -0.120 4.229 4.350 -0.002 0.000 0.199 86 E C 0.472 177.026 176.600 -0.077 0.000 1.008 86 E CA 1.857 58.202 56.400 -0.092 0.000 0.810 86 E CB -0.170 29.512 29.700 -0.031 0.000 0.739 86 E HN 0.543 nan 8.360 nan 0.000 0.456 87 D N -1.586 118.791 120.400 -0.039 0.000 2.696 87 D HA 0.426 5.064 4.640 -0.002 0.000 0.269 87 D C -0.574 175.765 176.300 0.064 0.000 1.319 87 D CA -0.337 53.704 54.000 0.067 0.000 0.826 87 D CB 0.053 40.951 40.800 0.164 0.000 1.086 87 D HN 0.040 nan 8.370 nan 0.000 0.481 88 A N 0.096 122.745 122.820 -0.284 0.000 2.459 88 A HA 0.656 4.974 4.320 -0.002 0.000 0.296 88 A C -1.820 175.337 177.584 -0.712 0.000 1.039 88 A CA -0.741 51.033 52.037 -0.438 0.000 0.698 88 A CB 1.448 19.889 19.000 -0.932 0.000 1.261 88 A HN 0.093 nan 8.150 nan 0.000 0.405 89 Y N 0.246 120.407 120.300 -0.232 0.000 2.605 89 Y HA 0.753 5.302 4.550 -0.002 0.000 0.343 89 Y C -0.524 175.289 175.900 -0.145 0.000 1.036 89 Y CA -1.014 56.982 58.100 -0.174 0.000 1.065 89 Y CB 2.376 40.790 38.460 -0.076 0.000 1.288 89 Y HN 0.696 nan 8.280 nan 0.000 0.481 90 L N 1.991 123.222 121.223 0.013 0.000 2.439 90 L HA 0.482 4.820 4.340 -0.002 0.000 0.270 90 L C -1.321 175.567 176.870 0.031 0.000 0.972 90 L CA -0.733 54.093 54.840 -0.025 0.000 0.836 90 L CB 1.797 43.712 42.059 -0.240 0.000 1.255 90 L HN 0.491 nan 8.230 nan 0.000 0.404 91 Q N 4.128 123.987 119.800 0.098 0.000 2.348 91 Q HA 0.470 4.809 4.340 -0.002 0.000 0.251 91 Q C -0.155 175.817 176.000 -0.046 0.000 1.113 91 Q CA 0.107 55.949 55.803 0.066 0.000 0.902 91 Q CB 1.087 29.906 28.738 0.134 0.000 1.333 91 Q HN 0.767 nan 8.270 nan 0.000 0.457 92 A N 3.593 126.367 122.820 -0.076 0.000 2.279 92 A HA 0.747 5.065 4.320 -0.002 0.000 0.303 92 A C -0.164 177.324 177.584 -0.160 0.000 1.108 92 A CA -0.401 51.555 52.037 -0.136 0.000 0.830 92 A CB 0.803 19.727 19.000 -0.126 0.000 1.106 92 A HN 0.734 nan 8.150 nan 0.000 0.493 93 M N 1.426 120.901 119.600 -0.208 0.000 2.267 93 M HA 0.421 4.900 4.480 -0.002 0.000 0.289 93 M C -0.603 175.538 176.300 -0.265 0.000 1.043 93 M CA -0.124 55.030 55.300 -0.243 0.000 0.928 93 M CB 2.631 35.070 32.600 -0.268 0.000 1.613 93 M HN 0.893 nan 8.290 nan 0.000 0.450 94 T N -0.521 113.862 114.554 -0.285 0.000 2.909 94 T HA 0.655 5.004 4.350 -0.002 0.000 0.299 94 T C -0.819 173.732 174.700 -0.248 0.000 1.073 94 T CA -0.715 61.261 62.100 -0.207 0.000 0.999 94 T CB 1.012 69.840 68.868 -0.067 0.000 1.098 94 T HN 0.258 nan 8.240 nan 0.000 0.477 95 F N 2.248 122.211 119.950 0.021 0.000 2.472 95 F HA 0.328 4.853 4.527 -0.003 0.000 0.364 95 F C 1.195 177.027 175.800 0.053 0.000 1.090 95 F CA 0.228 58.257 58.000 0.049 0.000 1.188 95 F CB 0.044 39.139 39.000 0.159 0.000 1.105 95 F HN 0.773 nan 8.300 nan 0.000 0.536 96 D N 2.321 122.844 120.400 0.205 0.000 3.077 96 D HA -0.209 4.430 4.640 -0.002 0.000 0.217 96 D C 1.375 177.736 176.300 0.102 0.000 1.162 96 D CA 1.787 55.876 54.000 0.147 0.000 0.943 96 D CB -1.187 39.720 40.800 0.178 0.000 1.122 96 D HN 1.031 nan 8.370 nan 0.000 0.413 97 G N -1.486 107.355 108.800 0.068 0.000 2.157 97 G HA2 -0.217 3.742 3.960 -0.002 0.000 0.248 97 G HA3 -0.217 3.742 3.960 -0.002 0.000 0.248 97 G C 0.248 175.175 174.900 0.045 0.000 0.979 97 G CA 0.951 46.073 45.100 0.037 0.000 0.650 97 G HN 1.259 nan 8.290 nan 0.000 0.529 98 S N -0.744 115.004 115.700 0.079 0.000 2.607 98 S HA 0.841 5.310 4.470 -0.002 0.000 0.303 98 S C -0.341 174.296 174.600 0.061 0.000 1.086 98 S CA -1.034 57.205 58.200 0.064 0.000 0.995 98 S CB 2.652 65.906 63.200 0.090 0.000 1.084 98 S HN 0.560 nan 8.310 nan 0.000 0.507 99 I N 2.813 123.397 120.570 0.024 0.000 2.382 99 I HA 0.382 4.550 4.170 -0.002 0.000 0.286 99 I C -2.243 173.864 176.117 -0.017 0.000 1.002 99 I CA -2.506 58.808 61.300 0.024 0.000 1.135 99 I CB 2.221 40.223 38.000 0.004 0.000 1.288 99 I HN 0.498 nan 8.210 nan 0.000 0.448 100 P HA 0.114 nan 4.420 nan 0.000 0.275 100 P C 0.189 177.566 177.300 0.129 0.000 1.266 100 P CA -0.139 62.974 63.100 0.023 0.000 0.793 100 P CB 0.611 32.278 31.700 -0.055 0.000 1.074 101 G N 0.400 109.325 108.800 0.209 0.000 2.664 101 G HA2 0.289 4.248 3.960 -0.002 0.000 0.242 101 G HA3 0.289 4.248 3.960 -0.002 0.000 0.242 101 G C -2.272 172.806 174.900 0.296 0.000 1.225 101 G CA -0.880 44.412 45.100 0.320 0.000 0.849 101 G HN 0.420 nan 8.290 nan 0.000 0.581 102 P HA 0.162 nan 4.420 nan 0.000 0.274 102 P C -0.398 177.027 177.300 0.208 0.000 1.237 102 P CA -0.623 62.642 63.100 0.275 0.000 0.793 102 P CB 1.216 33.052 31.700 0.227 0.000 0.977 103 L N 2.404 123.722 121.223 0.159 0.000 2.349 103 L HA 0.326 4.665 4.340 -0.002 0.000 0.275 103 L C 0.002 176.856 176.870 -0.028 0.000 1.115 103 L CA 0.166 54.943 54.840 -0.105 0.000 0.820 103 L CB -0.090 41.896 42.059 -0.120 0.000 1.135 103 L HN 0.312 nan 8.230 nan 0.000 0.445 104 M N 5.917 125.447 119.600 -0.116 0.000 2.364 104 M HA 0.495 4.974 4.480 -0.002 0.000 0.334 104 M C -0.948 175.314 176.300 -0.062 0.000 1.107 104 M CA -0.251 54.940 55.300 -0.182 0.000 0.988 104 M CB 1.708 33.928 32.600 -0.635 0.000 1.673 104 M HN 0.463 nan 8.290 nan 0.000 0.441 105 I N 3.529 124.159 120.570 0.099 0.000 2.509 105 I HA 0.720 4.889 4.170 -0.002 0.000 0.293 105 I C -0.473 175.670 176.117 0.043 0.000 1.020 105 I CA -0.886 60.342 61.300 -0.120 0.000 1.088 105 I CB 1.889 39.592 38.000 -0.495 0.000 1.267 105 I HN 0.542 nan 8.210 nan 0.000 0.430 106 V N 1.895 121.776 119.914 -0.054 0.000 3.130 106 V HA 0.609 4.728 4.120 -0.002 0.000 0.308 106 V C -1.487 174.479 176.094 -0.213 0.000 1.413 106 V CA -0.781 61.516 62.300 -0.004 0.000 1.053 106 V CB 2.184 34.068 31.823 0.103 0.000 1.075 106 V HN 0.730 nan 8.190 nan 0.000 0.465 107 H N -0.497 118.626 119.070 0.089 0.000 2.731 107 H HA 0.613 5.167 4.556 -0.002 0.000 0.368 107 H C -0.419 174.940 175.328 0.051 0.000 1.168 107 H CA -0.242 55.849 56.048 0.072 0.000 1.181 107 H CB 1.644 31.444 29.762 0.064 0.000 1.743 107 H HN 0.952 nan 8.280 nan 0.000 0.547 108 E N 0.702 121.025 120.200 0.205 0.000 2.452 108 E HA 0.111 4.460 4.350 -0.002 0.000 0.261 108 E C 0.670 177.321 176.600 0.085 0.000 0.987 108 E CA 1.134 57.618 56.400 0.140 0.000 0.926 108 E CB 0.106 29.920 29.700 0.190 0.000 0.934 108 E HN 0.925 nan 8.360 nan 0.000 0.452 109 G N 3.899 112.699 108.800 -0.000 0.000 2.253 109 G HA2 -0.238 3.720 3.960 -0.002 0.000 0.251 109 G HA3 -0.238 3.720 3.960 -0.002 0.000 0.251 109 G C 0.040 174.862 174.900 -0.129 0.000 0.998 109 G CA 0.263 45.328 45.100 -0.059 0.000 0.621 109 G HN 0.644 nan 8.290 nan 0.000 0.524 110 D N -0.263 120.093 120.400 -0.073 0.000 2.371 110 D HA 0.543 5.181 4.640 -0.002 0.000 0.242 110 D C 0.426 176.534 176.300 -0.320 0.000 1.218 110 D CA 0.128 54.090 54.000 -0.063 0.000 0.945 110 D CB 0.286 41.107 40.800 0.035 0.000 1.137 110 D HN 0.226 nan 8.370 nan 0.000 0.464 111 Y N -0.842 119.394 120.300 -0.107 0.000 2.488 111 Y HA 0.476 5.025 4.550 -0.002 0.000 0.325 111 Y C 0.290 175.989 175.900 -0.335 0.000 1.204 111 Y CA -0.783 57.180 58.100 -0.229 0.000 1.229 111 Y CB 1.262 39.615 38.460 -0.179 0.000 1.274 111 Y HN -0.085 nan 8.280 nan 0.000 0.493 112 V N 1.589 121.214 119.914 -0.482 0.000 2.531 112 V HA 0.334 4.452 4.120 -0.002 0.000 0.301 112 V C -0.945 174.907 176.094 -0.403 0.000 1.034 112 V CA -0.969 61.014 62.300 -0.528 0.000 0.865 112 V CB 1.674 32.725 31.823 -1.286 0.000 0.995 112 V HN 0.765 nan 8.190 nan 0.000 0.424 113 E N 4.394 124.514 120.200 -0.133 0.000 2.220 113 E HA 0.555 4.904 4.350 -0.002 0.000 0.256 113 E C -1.625 174.992 176.600 0.030 0.000 0.881 113 E CA -0.675 55.680 56.400 -0.076 0.000 0.766 113 E CB 1.733 31.393 29.700 -0.066 0.000 1.187 113 E HN 0.565 nan 8.360 nan 0.000 0.419 114 L N 3.654 124.917 121.223 0.066 0.000 2.317 114 L HA 0.529 4.867 4.340 -0.002 0.000 0.281 114 L C -0.785 176.158 176.870 0.122 0.000 1.024 114 L CA -0.054 54.880 54.840 0.157 0.000 0.810 114 L CB 2.018 44.208 42.059 0.217 0.000 1.240 114 L HN 0.400 nan 8.230 nan 0.000 0.427 115 T N 6.218 120.840 114.554 0.115 0.000 2.738 115 T HA 0.472 4.820 4.350 -0.002 0.000 0.298 115 T C -0.540 174.225 174.700 0.109 0.000 0.962 115 T CA -0.082 62.075 62.100 0.094 0.000 0.972 115 T CB 0.425 69.335 68.868 0.070 0.000 0.928 115 T HN 0.489 nan 8.240 nan 0.000 0.474 116 L N 5.305 126.595 121.223 0.113 0.000 2.325 116 L HA 0.714 5.052 4.340 -0.002 0.000 0.278 116 L C -1.043 175.892 176.870 0.109 0.000 1.023 116 L CA -0.609 54.307 54.840 0.127 0.000 0.811 116 L CB 0.913 43.062 42.059 0.151 0.000 1.249 116 L HN 0.590 nan 8.230 nan 0.000 0.431 117 I N 4.124 124.757 120.570 0.105 0.000 2.545 117 I HA 0.402 4.571 4.170 -0.002 0.000 0.292 117 I C -0.790 175.373 176.117 0.077 0.000 1.040 117 I CA -0.651 60.699 61.300 0.083 0.000 1.068 117 I CB 1.932 39.975 38.000 0.070 0.000 1.251 117 I HN 0.553 nan 8.210 nan 0.000 0.424 118 N N 7.903 126.650 118.700 0.079 0.000 2.524 118 N HA 0.427 5.165 4.740 -0.002 0.000 0.261 118 N C -2.784 172.769 175.510 0.071 0.000 0.998 118 N CA -2.130 50.974 53.050 0.089 0.000 0.915 118 N CB 1.767 40.340 38.487 0.143 0.000 1.187 118 N HN 0.158 nan 8.380 nan 0.000 0.507 119 P HA 0.170 nan 4.420 nan 0.000 0.270 119 P C -1.969 175.360 177.300 0.049 0.000 1.223 119 P CA -0.911 62.216 63.100 0.044 0.000 0.785 119 P CB 0.545 32.263 31.700 0.031 0.000 0.923 120 P HA -0.152 nan 4.420 nan 0.000 0.223 120 P C 1.123 178.447 177.300 0.039 0.000 1.151 120 P CA 1.465 64.589 63.100 0.040 0.000 0.787 120 P CB -0.051 31.668 31.700 0.032 0.000 0.788 121 E N -0.795 119.426 120.200 0.036 0.000 2.418 121 E HA -0.051 4.297 4.350 -0.002 0.000 0.197 121 E C 0.454 177.080 176.600 0.044 0.000 1.026 121 E CA 0.265 56.686 56.400 0.035 0.000 0.862 121 E CB -0.722 28.995 29.700 0.028 0.000 0.799 121 E HN 0.180 nan 8.360 nan 0.000 0.518 122 N N 1.399 120.133 118.700 0.058 0.000 2.317 122 N HA 0.038 4.777 4.740 -0.002 0.000 0.245 122 N C 0.982 176.543 175.510 0.085 0.000 1.294 122 N CA 1.205 54.305 53.050 0.083 0.000 0.924 122 N CB 0.969 39.532 38.487 0.128 0.000 1.186 122 N HN 0.261 nan 8.380 nan 0.000 0.495 123 T N -4.018 110.596 114.554 0.099 0.000 2.958 123 T HA 0.326 4.674 4.350 -0.002 0.000 0.256 123 T C 0.549 175.283 174.700 0.056 0.000 0.983 123 T CA -0.022 62.120 62.100 0.069 0.000 0.924 123 T CB 0.425 69.333 68.868 0.066 0.000 1.136 123 T HN 0.216 nan 8.240 nan 0.000 0.506 124 M N 1.430 121.064 119.600 0.058 0.000 2.716 124 M HA 0.592 5.070 4.480 -0.002 0.000 0.307 124 M C -3.107 173.059 176.300 -0.224 0.000 1.223 124 M CA -2.657 52.606 55.300 -0.062 0.000 0.871 124 M CB 1.231 33.755 32.600 -0.126 0.000 1.739 124 M HN -0.237 nan 8.290 nan 0.000 0.475 125 P HA 0.314 nan 4.420 nan 0.000 0.274 125 P C -1.029 176.017 177.300 -0.423 0.000 1.231 125 P CA 0.152 63.152 63.100 -0.167 0.000 0.790 125 P CB 0.580 32.226 31.700 -0.090 0.000 0.951 126 H N 0.643 119.729 119.070 0.027 0.000 2.977 126 H HA 0.450 5.004 4.556 -0.003 0.000 0.350 126 H C -0.083 175.257 175.328 0.020 0.000 1.238 126 H CA -0.355 55.696 56.048 0.006 0.000 1.124 126 H CB 2.346 32.108 29.762 0.001 0.000 1.866 126 H HN 0.546 nan 8.280 nan 0.000 0.550 127 N N 0.493 119.291 118.700 0.163 0.000 3.588 127 N HA 0.403 5.142 4.740 -0.002 0.000 0.340 127 N C -1.373 174.248 175.510 0.185 0.000 1.609 127 N CA -0.629 52.505 53.050 0.141 0.000 0.811 127 N CB 1.944 40.470 38.487 0.066 0.000 2.184 127 N HN 0.632 nan 8.380 nan 0.000 0.577 128 I N -0.816 119.816 120.570 0.105 0.000 2.775 128 I HA 0.372 4.540 4.170 -0.002 0.000 0.295 128 I C -2.040 174.022 176.117 -0.091 0.000 1.287 128 I CA -0.483 60.825 61.300 0.013 0.000 1.029 128 I CB 2.153 40.060 38.000 -0.155 0.000 1.282 128 I HN 0.654 nan 8.210 nan 0.000 0.426 129 D N 6.396 126.647 120.400 -0.248 0.000 2.593 129 D HA 0.369 5.007 4.640 -0.002 0.000 0.251 129 D C -1.811 174.312 176.300 -0.295 0.000 1.140 129 D CA -0.055 53.816 54.000 -0.216 0.000 0.855 129 D CB 1.123 41.723 40.800 -0.334 0.000 1.267 129 D HN 0.234 nan 8.370 nan 0.000 0.532 130 F N 2.834 122.659 119.950 -0.209 0.000 2.385 130 F HA 0.291 4.817 4.527 -0.002 0.000 0.360 130 F C 1.733 177.432 175.800 -0.168 0.000 1.122 130 F CA -0.546 57.307 58.000 -0.246 0.000 1.090 130 F CB 1.345 39.974 39.000 -0.620 0.000 1.150 130 F HN 0.526 nan 8.300 nan 0.000 0.472 131 H N 1.953 121.033 119.070 0.017 0.000 2.545 131 H HA -0.068 4.487 4.556 -0.003 0.000 0.282 131 H C 1.887 177.092 175.328 -0.206 0.000 1.020 131 H CA 0.519 56.596 56.048 0.047 0.000 1.243 131 H CB 0.468 30.388 29.762 0.263 0.000 1.377 131 H HN 0.756 nan 8.280 nan 0.000 0.581 132 A N 1.109 123.677 122.820 -0.419 0.000 2.066 132 A HA 0.215 4.534 4.320 -0.002 0.000 0.218 132 A C 1.445 178.555 177.584 -0.789 0.000 1.157 132 A CA 0.667 51.933 52.037 -1.285 0.000 0.670 132 A CB -0.050 18.489 19.000 -0.769 0.000 0.804 132 A HN 0.330 nan 8.150 nan 0.000 0.453 133 A N -1.172 121.207 122.820 -0.735 0.000 2.269 133 A HA 0.649 4.967 4.320 -0.002 0.000 0.327 133 A C -0.058 177.322 177.584 -0.340 0.000 1.112 133 A CA -0.242 51.322 52.037 -0.790 0.000 0.865 133 A CB 0.598 18.761 19.000 -1.394 0.000 1.227 133 A HN 0.130 nan 8.150 nan 0.000 0.498 134 T N 0.305 114.746 114.554 -0.188 0.000 2.807 134 T HA 0.688 5.037 4.350 -0.002 0.000 0.279 134 T C 0.118 174.787 174.700 -0.052 0.000 0.993 134 T CA 0.652 62.696 62.100 -0.094 0.000 0.970 134 T CB 1.109 69.950 68.868 -0.045 0.000 0.950 134 T HN 2.231 nan 8.240 nan 0.000 0.441 135 G N 1.716 110.492 108.800 -0.041 0.000 2.612 135 G HA2 0.388 4.346 3.960 -0.002 0.000 0.686 135 G HA3 0.388 4.346 3.960 -0.002 0.000 0.686 135 G C 0.244 175.136 174.900 -0.014 0.000 1.274 135 G CA -0.268 44.822 45.100 -0.016 0.000 0.849 135 G HN 1.823 nan 8.290 nan 0.000 0.595 136 A N -0.763 122.058 122.820 0.001 0.000 2.665 136 A HA 0.088 4.406 4.320 -0.002 0.000 0.301 136 A C 1.435 179.022 177.584 0.005 0.000 1.509 136 A CA 1.784 53.827 52.037 0.009 0.000 0.789 136 A CB -1.848 17.165 19.000 0.022 0.000 1.024 136 A HN 2.547 nan 8.150 nan 0.000 0.460 137 L N -4.056 117.166 121.223 -0.003 0.000 3.597 137 L HA -0.257 4.082 4.340 -0.002 0.000 0.440 137 L C 1.571 178.432 176.870 -0.014 0.000 1.277 137 L CA 0.717 55.554 54.840 -0.004 0.000 0.852 137 L CB -2.017 40.047 42.059 0.008 0.000 1.708 137 L HN 2.303 nan 8.230 nan 0.000 0.885 138 G N -1.735 107.043 108.800 -0.036 0.000 2.184 138 G HA2 0.012 3.970 3.960 -0.002 0.000 0.264 138 G HA3 0.012 3.970 3.960 -0.002 0.000 0.264 138 G C 1.149 176.035 174.900 -0.024 0.000 0.975 138 G CA 0.698 45.764 45.100 -0.057 0.000 0.642 138 G HN 1.881 nan 8.290 nan 0.000 0.536 139 G N -1.830 106.976 108.800 0.010 0.000 2.231 139 G HA2 0.149 4.108 3.960 -0.002 0.000 0.206 139 G HA3 0.149 4.108 3.960 -0.002 0.000 0.206 139 G C 1.791 176.732 174.900 0.068 0.000 0.996 139 G CA 1.075 46.219 45.100 0.073 0.000 0.645 139 G HN 1.808 nan 8.290 nan 0.000 0.498 140 G N 0.802 109.620 108.800 0.030 0.000 2.448 140 G HA2 0.288 4.247 3.960 -0.002 0.000 0.218 140 G HA3 0.288 4.247 3.960 -0.002 0.000 0.218 140 G C 1.615 176.533 174.900 0.029 0.000 1.135 140 G CA 1.543 46.657 45.100 0.024 0.000 0.784 140 G HN 1.412 nan 8.290 nan 0.000 0.543 141 G N 0.146 108.962 108.800 0.026 0.000 2.776 141 G HA2 0.143 4.101 3.960 -0.002 0.000 0.209 141 G HA3 0.143 4.101 3.960 -0.002 0.000 0.209 141 G C 1.246 176.166 174.900 0.034 0.000 1.145 141 G CA 0.123 45.238 45.100 0.025 0.000 0.791 141 G HN 0.439 nan 8.290 nan 0.000 0.530 142 L N 0.353 121.605 121.223 0.047 0.000 2.858 142 L HA 0.223 4.562 4.340 -0.002 0.000 0.251 142 L C 1.482 178.391 176.870 0.066 0.000 1.149 142 L CA 0.638 55.510 54.840 0.054 0.000 0.955 142 L CB 0.720 42.817 42.059 0.063 0.000 1.289 142 L HN 0.225 nan 8.230 nan 0.000 0.542 143 T N -3.261 111.336 114.554 0.071 0.000 3.337 143 T HA 0.235 4.583 4.350 -0.002 0.000 0.299 143 T C -0.131 174.617 174.700 0.079 0.000 0.998 143 T CA -0.283 61.870 62.100 0.088 0.000 0.948 143 T CB 0.126 69.065 68.868 0.119 0.000 1.170 143 T HN -0.054 nan 8.240 nan 0.000 0.508 144 L N 3.644 124.900 121.223 0.055 0.000 2.433 144 L HA 0.586 4.925 4.340 -0.002 0.000 0.275 144 L C -0.399 176.500 176.870 0.047 0.000 1.128 144 L CA -0.504 54.361 54.840 0.040 0.000 0.875 144 L CB -0.062 42.007 42.059 0.016 0.000 1.171 144 L HN 0.443 nan 8.230 nan 0.000 0.463 145 I N 2.076 122.682 120.570 0.061 0.000 2.533 145 I HA 0.544 4.712 4.170 -0.002 0.000 0.290 145 I C -0.524 175.630 176.117 0.063 0.000 1.056 145 I CA -0.985 60.354 61.300 0.065 0.000 1.057 145 I CB 1.698 39.749 38.000 0.086 0.000 1.240 145 I HN 0.385 nan 8.210 nan 0.000 0.423 146 N N 4.621 123.349 118.700 0.047 0.000 2.445 146 N HA 0.390 5.129 4.740 -0.002 0.000 0.264 146 N C -2.539 173.010 175.510 0.064 0.000 1.227 146 N CA -1.532 51.544 53.050 0.044 0.000 0.963 146 N CB 0.372 38.876 38.487 0.028 0.000 1.188 146 N HN 0.382 nan 8.380 nan 0.000 0.491 147 P HA 0.010 nan 4.420 nan 0.000 0.261 147 P C 0.632 177.965 177.300 0.055 0.000 1.173 147 P CA 1.074 64.218 63.100 0.075 0.000 0.760 147 P CB 0.225 31.965 31.700 0.066 0.000 0.783 148 G N 1.457 110.288 108.800 0.053 0.000 2.176 148 G HA2 -0.188 3.770 3.960 -0.002 0.000 0.232 148 G HA3 -0.188 3.770 3.960 -0.002 0.000 0.232 148 G C -0.116 174.809 174.900 0.042 0.000 0.986 148 G CA -0.313 44.812 45.100 0.042 0.000 0.643 148 G HN 0.543 nan 8.290 nan 0.000 0.522 149 E N -0.334 119.897 120.200 0.052 0.000 2.392 149 E HA 0.629 4.977 4.350 -0.002 0.000 0.269 149 E C -0.126 176.510 176.600 0.059 0.000 0.924 149 E CA -0.951 55.479 56.400 0.050 0.000 0.784 149 E CB 1.724 31.453 29.700 0.050 0.000 1.292 149 E HN 0.429 nan 8.360 nan 0.000 0.447 150 K N -0.580 119.853 120.400 0.055 0.000 2.352 150 K HA 0.807 5.126 4.320 -0.002 0.000 0.240 150 K C -1.359 175.278 176.600 0.062 0.000 1.017 150 K CA -0.856 55.468 56.287 0.062 0.000 0.851 150 K CB 2.285 34.817 32.500 0.053 0.000 1.261 150 K HN 0.265 nan 8.250 nan 0.000 0.451 151 V N 0.857 120.814 119.914 0.071 0.000 3.012 151 V HA 0.501 4.619 4.120 -0.002 0.000 0.307 151 V C -1.845 174.293 176.094 0.072 0.000 1.166 151 V CA -0.689 61.653 62.300 0.069 0.000 0.974 151 V CB 2.373 34.243 31.823 0.078 0.000 1.040 151 V HN 0.644 nan 8.190 nan 0.000 0.428 152 V N 6.564 126.514 119.914 0.061 0.000 2.444 152 V HA 0.571 4.689 4.120 -0.002 0.000 0.294 152 V C -0.531 175.602 176.094 0.065 0.000 1.022 152 V CA -0.540 61.796 62.300 0.059 0.000 0.850 152 V CB 1.404 33.249 31.823 0.037 0.000 0.992 152 V HN 0.765 nan 8.190 nan 0.000 0.426 153 L N 5.679 126.954 121.223 0.087 0.000 2.341 153 L HA 0.743 5.081 4.340 -0.002 0.000 0.278 153 L C -0.346 176.568 176.870 0.073 0.000 1.005 153 L CA -0.184 54.719 54.840 0.105 0.000 0.818 153 L CB 1.517 43.679 42.059 0.171 0.000 1.259 153 L HN 0.730 nan 8.230 nan 0.000 0.418 154 R N 4.347 124.885 120.500 0.063 0.000 2.711 154 R HA 0.744 5.082 4.340 -0.002 0.000 0.284 154 R C -1.800 174.544 176.300 0.072 0.000 0.968 154 R CA -0.525 55.573 56.100 -0.003 0.000 0.924 154 R CB 1.385 31.679 30.300 -0.009 0.000 1.162 154 R HN 0.691 nan 8.270 nan 0.000 0.465 155 F N -0.072 119.855 119.950 -0.039 0.000 2.645 155 F HA 0.487 5.013 4.527 -0.003 0.000 0.310 155 F C -1.505 174.251 175.800 -0.074 0.000 1.102 155 F CA -1.275 56.688 58.000 -0.063 0.000 0.952 155 F CB 1.278 40.176 39.000 -0.169 0.000 1.326 155 F HN 0.346 nan 8.300 nan 0.000 0.456 156 K N 1.736 122.191 120.400 0.092 0.000 2.211 156 K HA 0.738 5.056 4.320 -0.002 0.000 0.275 156 K C -0.623 175.947 176.600 -0.051 0.000 1.024 156 K CA -0.701 55.413 56.287 -0.288 0.000 0.887 156 K CB 1.436 33.715 32.500 -0.369 0.000 1.084 156 K HN 0.954 nan 8.250 nan 0.000 0.463 157 A N 3.842 126.546 122.820 -0.192 0.000 3.004 157 A HA 0.089 4.408 4.320 -0.002 0.000 0.286 157 A C 0.984 178.542 177.584 -0.042 0.000 1.632 157 A CA -0.406 51.625 52.037 -0.010 0.000 1.339 157 A CB -0.646 18.332 19.000 -0.036 0.000 1.136 157 A HN 0.914 nan 8.150 nan 0.000 0.577 158 T N -1.251 113.281 114.554 -0.036 0.000 3.072 158 T HA 0.069 4.418 4.350 -0.002 0.000 0.266 158 T C 0.803 175.539 174.700 0.060 0.000 1.127 158 T CA 0.731 62.825 62.100 -0.010 0.000 1.107 158 T CB -0.047 68.814 68.868 -0.011 0.000 0.910 158 T HN 0.548 nan 8.240 nan 0.000 0.513 159 R N 0.398 120.942 120.500 0.072 0.000 2.628 159 R HA 0.702 5.041 4.340 -0.002 0.000 0.288 159 R C -1.014 175.473 176.300 0.311 0.000 0.980 159 R CA -0.708 55.518 56.100 0.209 0.000 0.891 159 R CB 2.002 32.438 30.300 0.226 0.000 1.188 159 R HN 0.260 nan 8.270 nan 0.000 0.450 160 A N 1.578 124.556 122.820 0.263 0.000 2.363 160 A HA 0.775 5.094 4.320 -0.002 0.000 0.270 160 A C 0.140 177.747 177.584 0.037 0.000 1.121 160 A CA 0.300 52.438 52.037 0.168 0.000 0.800 160 A CB 0.792 19.744 19.000 -0.081 0.000 1.052 160 A HN 0.856 nan 8.150 nan 0.000 0.493 161 G N -0.662 108.105 108.800 -0.056 0.000 2.337 161 G HA2 0.621 4.579 3.960 -0.002 0.000 0.298 161 G HA3 0.621 4.579 3.960 -0.002 0.000 0.298 161 G C -0.683 173.814 174.900 -0.673 0.000 1.335 161 G CA -0.063 44.480 45.100 -0.929 0.000 0.875 161 G HN 1.782 nan 8.290 nan 0.000 0.579 162 A N -0.645 121.646 122.820 -0.882 0.000 2.304 162 A HA 0.930 5.249 4.320 -0.002 0.000 0.301 162 A C -1.159 176.092 177.584 -0.554 0.000 1.132 162 A CA -0.320 51.473 52.037 -0.407 0.000 0.819 162 A CB 0.503 19.329 19.000 -0.291 0.000 1.094 162 A HN 1.094 nan 8.150 nan 0.000 0.492 163 F N 0.704 120.590 119.950 -0.106 0.000 2.581 163 F HA 0.388 4.914 4.527 -0.002 0.000 0.311 163 F C 0.100 175.842 175.800 -0.097 0.000 1.113 163 F CA -0.681 57.295 58.000 -0.040 0.000 0.935 163 F CB 1.974 41.002 39.000 0.048 0.000 1.232 163 F HN 0.348 nan 8.300 nan 0.000 0.445 164 V N 3.299 123.242 119.914 0.049 0.000 2.740 164 V HA 0.059 4.178 4.120 -0.002 0.000 0.303 164 V C -0.658 175.279 176.094 -0.261 0.000 1.054 164 V CA 0.059 62.227 62.300 -0.221 0.000 1.106 164 V CB 0.321 31.916 31.823 -0.380 0.000 0.957 164 V HN 0.630 nan 8.190 nan 0.000 0.486 165 Y N 2.922 123.037 120.300 -0.309 0.000 2.536 165 Y HA 0.878 5.426 4.550 -0.002 0.000 0.347 165 Y C -0.450 175.290 175.900 -0.267 0.000 1.000 165 Y CA -1.546 56.251 58.100 -0.504 0.000 1.051 165 Y CB 1.380 39.262 38.460 -0.963 0.000 1.259 165 Y HN 0.858 nan 8.280 nan 0.000 0.468 166 H N -0.602 118.469 119.070 0.001 0.000 3.003 166 H HA 0.527 5.082 4.556 -0.002 0.000 0.327 166 H C -1.605 173.901 175.328 0.296 0.000 1.353 166 H CA -1.396 54.780 56.048 0.213 0.000 1.142 166 H CB 0.809 30.628 29.762 0.095 0.000 1.864 166 H HN 1.095 nan 8.280 nan 0.000 0.529 167 C N 1.602 121.218 119.300 0.526 0.000 2.605 167 C HA 0.770 5.228 4.460 -0.002 0.000 0.404 167 C C 0.654 175.816 174.990 0.286 0.000 1.284 167 C CA 0.747 59.962 59.018 0.328 0.000 2.199 167 C CB -0.719 27.164 27.740 0.238 0.000 2.647 167 C HN 0.938 nan 8.230 nan 0.000 0.604 168 A N 6.146 129.036 122.820 0.117 0.000 3.399 168 A HA 0.437 4.755 4.320 -0.002 0.000 0.262 168 A C -1.828 175.747 177.584 -0.014 0.000 1.145 168 A CA -0.446 51.652 52.037 0.101 0.000 0.916 168 A CB 0.071 19.158 19.000 0.145 0.000 1.360 168 A HN 0.637 nan 8.150 nan 0.000 0.628 169 P HA 0.119 nan 4.420 nan 0.000 0.221 169 P C 0.833 178.079 177.300 -0.090 0.000 1.145 169 P CA 2.058 65.051 63.100 -0.178 0.000 0.795 169 P CB 0.263 31.714 31.700 -0.416 0.000 0.775 170 G N -2.460 106.314 108.800 -0.043 0.000 2.542 170 G HA2 0.439 4.398 3.960 -0.002 0.000 0.391 170 G HA3 0.439 4.398 3.960 -0.002 0.000 0.391 170 G C -0.050 174.854 174.900 0.007 0.000 1.551 170 G CA -0.237 44.856 45.100 -0.012 0.000 0.946 170 G HN 0.406 nan 8.290 nan 0.000 0.662 171 G N 3.329 112.146 108.800 0.027 0.000 2.601 171 G HA2 0.051 4.010 3.960 -0.002 0.000 0.252 171 G HA3 0.051 4.010 3.960 -0.002 0.000 0.252 171 G C -0.480 174.463 174.900 0.071 0.000 1.294 171 G CA 0.746 45.870 45.100 0.039 0.000 0.912 171 G HN 1.341 nan 8.290 nan 0.000 0.574 172 P HA -0.046 nan 4.420 nan 0.000 0.224 172 P C 1.729 179.125 177.300 0.160 0.000 1.142 172 P CA 1.845 65.002 63.100 0.096 0.000 0.778 172 P CB -0.026 31.719 31.700 0.075 0.000 0.764 173 M N -1.523 118.181 119.600 0.173 0.000 2.506 173 M HA 0.098 4.577 4.480 -0.002 0.000 0.260 173 M C 1.911 178.459 176.300 0.414 0.000 1.104 173 M CA 0.350 55.856 55.300 0.344 0.000 1.112 173 M CB -1.161 31.609 32.600 0.283 0.000 1.401 173 M HN -0.136 nan 8.290 nan 0.000 0.473 174 I N 0.990 121.696 120.570 0.226 0.000 2.194 174 I HA -0.275 3.894 4.170 -0.002 0.000 0.246 174 I C -0.603 175.668 176.117 0.257 0.000 1.093 174 I CA 1.628 63.050 61.300 0.204 0.000 1.355 174 I CB -1.511 36.577 38.000 0.148 0.000 1.046 174 I HN 0.195 nan 8.210 nan 0.000 0.413 175 P HA -0.204 nan 4.420 nan 0.000 0.216 175 P C 1.397 178.849 177.300 0.254 0.000 1.153 175 P CA 1.405 64.609 63.100 0.173 0.000 0.844 175 P CB -0.291 31.468 31.700 0.099 0.000 0.787 176 W N 1.240 122.636 121.300 0.160 0.000 2.338 176 W HA -0.177 4.481 4.660 -0.003 0.000 0.304 176 W C 2.427 179.040 176.519 0.158 0.000 1.212 176 W CA 1.736 59.192 57.345 0.186 0.000 1.264 176 W CB -1.135 28.545 29.460 0.366 0.000 1.142 176 W HN 0.062 nan 8.180 nan 0.000 0.512 177 H N -1.272 117.828 119.070 0.051 0.000 2.423 177 H HA -0.120 4.435 4.556 -0.002 0.000 0.297 177 H C 2.193 177.455 175.328 -0.110 0.000 1.075 177 H CA 1.867 57.789 56.048 -0.211 0.000 1.342 177 H CB -0.355 29.398 29.762 -0.015 0.000 1.395 177 H HN 0.092 nan 8.280 nan 0.000 0.530 178 V N 1.210 121.196 119.914 0.120 0.000 2.488 178 V HA -0.145 3.973 4.120 -0.002 0.000 0.246 178 V C 2.565 178.685 176.094 0.043 0.000 1.046 178 V CA 1.321 63.665 62.300 0.073 0.000 1.053 178 V CB -0.113 31.713 31.823 0.006 0.000 0.679 178 V HN 0.347 nan 8.190 nan 0.000 0.458 179 V N -3.040 116.912 119.914 0.062 0.000 3.573 179 V HA 0.102 4.221 4.120 -0.002 0.000 0.270 179 V C 1.600 177.796 176.094 0.171 0.000 1.221 179 V CA 1.376 63.760 62.300 0.139 0.000 1.163 179 V CB -0.152 31.825 31.823 0.257 0.000 0.847 179 V HN 0.394 nan 8.190 nan 0.000 0.468 180 S N 0.519 116.172 115.700 -0.078 0.000 2.556 180 S HA 0.514 4.982 4.470 -0.002 0.000 0.216 180 S C 1.555 176.092 174.600 -0.105 0.000 0.970 180 S CA 0.731 58.811 58.200 -0.199 0.000 0.912 180 S CB 0.567 63.404 63.200 -0.605 0.000 0.790 180 S HN 1.201 nan 8.310 nan 0.000 0.504 181 G N 1.321 110.124 108.800 0.005 0.000 2.229 181 G HA2 -0.191 3.767 3.960 -0.002 0.000 0.189 181 G HA3 -0.191 3.767 3.960 -0.002 0.000 0.189 181 G C 0.163 175.074 174.900 0.019 0.000 1.000 181 G CA -0.122 45.004 45.100 0.044 0.000 0.663 181 G HN 0.457 nan 8.290 nan 0.000 0.493 182 T N 0.814 115.351 114.554 -0.030 0.000 3.176 182 T HA 0.718 5.066 4.350 -0.002 0.000 0.301 182 T C 0.130 175.042 174.700 0.353 0.000 1.115 182 T CA 0.615 62.671 62.100 -0.074 0.000 1.027 182 T CB 1.181 69.822 68.868 -0.379 0.000 1.063 182 T HN 1.672 nan 8.240 nan 0.000 0.669 183 A N 1.682 124.727 122.820 0.374 0.000 2.540 183 A HA 0.911 5.230 4.320 -0.002 0.000 0.297 183 A C -0.004 177.512 177.584 -0.113 0.000 1.056 183 A CA -0.565 51.578 52.037 0.178 0.000 0.700 183 A CB 1.550 20.589 19.000 0.066 0.000 1.280 183 A HN 0.847 nan 8.150 nan 0.000 0.398 184 G N -0.948 107.323 108.800 -0.882 0.000 3.107 184 G HA2 0.659 4.617 3.960 -0.002 0.000 0.233 184 G HA3 0.659 4.617 3.960 -0.002 0.000 0.233 184 G C -0.980 173.222 174.900 -1.164 0.000 1.168 184 G CA 0.093 44.611 45.100 -0.970 0.000 0.801 184 G HN 2.009 nan 8.290 nan 0.000 0.605 185 C N -0.549 118.119 119.300 -1.053 0.000 3.171 185 C HA 0.768 5.227 4.460 -0.002 0.000 0.336 185 C C -1.243 173.598 174.990 -0.247 0.000 1.198 185 C CA -0.744 57.921 59.018 -0.589 0.000 1.319 185 C CB 0.474 27.686 27.740 -0.880 0.000 1.682 185 C HN 0.849 nan 8.230 nan 0.000 0.497 186 I N 5.810 126.402 120.570 0.037 0.000 2.433 186 I HA 0.606 4.775 4.170 -0.002 0.000 0.292 186 I C -0.596 175.567 176.117 0.076 0.000 1.001 186 I CA -0.674 60.685 61.300 0.098 0.000 1.119 186 I CB 1.477 39.649 38.000 0.287 0.000 1.289 186 I HN 0.900 nan 8.210 nan 0.000 0.438 187 M N 8.185 127.777 119.600 -0.013 0.000 2.167 187 M HA 0.458 4.936 4.480 -0.002 0.000 0.333 187 M C -1.770 174.566 176.300 0.061 0.000 1.030 187 M CA -0.637 54.676 55.300 0.022 0.000 0.963 187 M CB 1.328 33.879 32.600 -0.081 0.000 1.589 187 M HN 0.411 nan 8.290 nan 0.000 0.431 188 V N 7.147 127.168 119.914 0.178 0.000 2.277 188 V HA 0.330 4.448 4.120 -0.002 0.000 0.269 188 V C -0.084 176.112 176.094 0.171 0.000 1.036 188 V CA -0.549 61.842 62.300 0.150 0.000 0.821 188 V CB 0.759 32.721 31.823 0.231 0.000 1.052 188 V HN 0.821 nan 8.190 nan 0.000 0.462 189 L N 7.203 128.432 121.223 0.010 0.000 2.371 189 L HA 0.381 4.720 4.340 -0.002 0.000 0.272 189 L C -2.084 174.854 176.870 0.113 0.000 1.124 189 L CA -1.637 53.191 54.840 -0.019 0.000 0.816 189 L CB 1.298 43.265 42.059 -0.154 0.000 1.129 189 L HN 0.362 nan 8.230 nan 0.000 0.448 190 P HA 0.038 nan 4.420 nan 0.000 0.270 190 P C 0.131 177.563 177.300 0.220 0.000 1.227 190 P CA -0.075 63.104 63.100 0.132 0.000 0.788 190 P CB 0.489 32.232 31.700 0.072 0.000 0.926 191 R N 1.340 121.944 120.500 0.173 0.000 2.152 191 R HA -0.116 4.223 4.340 -0.002 0.000 0.232 191 R C 0.757 177.047 176.300 -0.017 0.000 1.117 191 R CA 1.579 57.710 56.100 0.052 0.000 0.981 191 R CB -0.511 29.795 30.300 0.010 0.000 0.870 191 R HN 0.636 nan 8.270 nan 0.000 0.451 192 D N -0.391 120.030 120.400 0.034 0.000 2.460 192 D HA 0.159 4.798 4.640 -0.002 0.000 0.229 192 D C 0.797 177.096 176.300 -0.003 0.000 1.170 192 D CA 0.370 54.372 54.000 0.003 0.000 0.827 192 D CB -0.016 40.791 40.800 0.011 0.000 0.973 192 D HN 0.225 nan 8.370 nan 0.000 0.496 193 G N 0.265 109.072 108.800 0.012 0.000 2.645 193 G HA2 -0.229 3.729 3.960 -0.002 0.000 0.239 193 G HA3 -0.229 3.729 3.960 -0.002 0.000 0.239 193 G C -0.543 174.280 174.900 -0.128 0.000 1.331 193 G CA -0.299 44.779 45.100 -0.036 0.000 0.890 193 G HN 0.341 nan 8.290 nan 0.000 0.572 194 L N 0.553 121.672 121.223 -0.173 0.000 2.421 194 L HA 0.612 4.950 4.340 -0.002 0.000 0.263 194 L C 0.550 177.424 176.870 0.008 0.000 1.122 194 L CA -0.612 54.095 54.840 -0.222 0.000 0.804 194 L CB 1.122 43.056 42.059 -0.209 0.000 1.150 194 L HN 0.553 nan 8.230 nan 0.000 0.457 195 K N 0.595 121.079 120.400 0.140 0.000 2.477 195 K HA 0.349 4.668 4.320 -0.002 0.000 0.255 195 K C -1.159 175.605 176.600 0.274 0.000 0.952 195 K CA -0.850 55.535 56.287 0.164 0.000 0.826 195 K CB 2.228 34.802 32.500 0.124 0.000 1.331 195 K HN 0.568 nan 8.250 nan 0.000 0.437 196 D N 0.021 120.508 120.400 0.146 0.000 2.376 196 D HA -0.052 4.587 4.640 -0.002 0.000 0.268 196 D C 1.198 177.530 176.300 0.054 0.000 1.252 196 D CA 0.220 54.295 54.000 0.125 0.000 1.041 196 D CB -0.049 40.812 40.800 0.102 0.000 1.109 196 D HN 0.624 nan 8.370 nan 0.000 0.552 197 H N -1.479 117.585 119.070 -0.010 0.000 2.545 197 H HA 0.066 4.620 4.556 -0.002 0.000 0.282 197 H C 0.139 175.479 175.328 0.020 0.000 1.020 197 H CA 0.872 56.914 56.048 -0.010 0.000 1.243 197 H CB -0.395 29.336 29.762 -0.052 0.000 1.377 197 H HN 0.599 nan 8.280 nan 0.000 0.581 198 E N -0.017 119.820 120.200 -0.604 0.000 2.538 198 E HA 0.260 4.608 4.350 -0.002 0.000 0.207 198 E C 0.597 177.112 176.600 -0.142 0.000 1.002 198 E CA 0.102 56.311 56.400 -0.319 0.000 0.952 198 E CB 0.873 30.371 29.700 -0.338 0.000 1.031 198 E HN 0.598 nan 8.360 nan 0.000 0.476 199 G N 2.763 111.513 108.800 -0.084 0.000 2.131 199 G HA2 -0.301 3.658 3.960 -0.002 0.000 0.223 199 G HA3 -0.301 3.658 3.960 -0.002 0.000 0.223 199 G C 0.126 175.019 174.900 -0.011 0.000 0.990 199 G CA 0.419 45.518 45.100 -0.002 0.000 0.671 199 G HN 0.207 nan 8.290 nan 0.000 0.521 200 K N 0.708 121.084 120.400 -0.040 0.000 2.110 200 K HA 0.614 4.932 4.320 -0.002 0.000 0.263 200 K C -2.434 174.171 176.600 0.008 0.000 0.975 200 K CA -2.278 53.996 56.287 -0.022 0.000 0.895 200 K CB 1.421 33.893 32.500 -0.048 0.000 1.060 200 K HN -0.047 nan 8.250 nan 0.000 0.448 201 P HA -0.085 nan 4.420 nan 0.000 0.264 201 P C -1.216 176.093 177.300 0.016 0.000 1.193 201 P CA -0.237 62.868 63.100 0.007 0.000 0.763 201 P CB 0.588 32.282 31.700 -0.010 0.000 0.810 202 V N 1.954 121.887 119.914 0.033 0.000 2.914 202 V HA 0.711 4.830 4.120 -0.002 0.000 0.314 202 V C -0.317 175.783 176.094 0.009 0.000 1.084 202 V CA -0.942 61.383 62.300 0.042 0.000 0.963 202 V CB 2.759 34.650 31.823 0.113 0.000 1.025 202 V HN 0.321 nan 8.190 nan 0.000 0.432 203 R N 1.499 121.994 120.500 -0.009 0.000 2.795 203 R HA 0.600 4.939 4.340 -0.002 0.000 0.275 203 R C -1.655 174.621 176.300 -0.040 0.000 0.981 203 R CA -0.559 55.480 56.100 -0.101 0.000 0.917 203 R CB 2.621 32.845 30.300 -0.126 0.000 1.202 203 R HN 0.963 nan 8.270 nan 0.000 0.469 204 Y N -1.212 119.071 120.300 -0.028 0.000 2.457 204 Y HA 0.434 4.983 4.550 -0.002 0.000 0.333 204 Y C 0.322 176.193 175.900 -0.048 0.000 1.119 204 Y CA -1.002 57.079 58.100 -0.031 0.000 1.143 204 Y CB 1.116 39.552 38.460 -0.040 0.000 1.230 204 Y HN 0.429 nan 8.280 nan 0.000 0.469 205 D N 0.456 120.924 120.400 0.113 0.000 2.355 205 D HA 0.106 4.744 4.640 -0.002 0.000 0.206 205 D C -0.277 176.070 176.300 0.079 0.000 1.010 205 D CA 0.895 54.913 54.000 0.031 0.000 0.875 205 D CB 0.656 41.470 40.800 0.023 0.000 0.966 205 D HN 0.651 nan 8.370 nan 0.000 0.512 206 T N -0.014 114.607 114.554 0.112 0.000 2.956 206 T HA 0.376 4.724 4.350 -0.002 0.000 0.312 206 T C -1.285 173.238 174.700 -0.294 0.000 1.151 206 T CA -0.566 61.458 62.100 -0.127 0.000 1.024 206 T CB 3.068 71.736 68.868 -0.333 0.000 1.140 206 T HN -0.212 nan 8.240 nan 0.000 0.473 207 V N 3.570 123.229 119.914 -0.425 0.000 2.588 207 V HA 0.764 4.882 4.120 -0.002 0.000 0.304 207 V C -1.990 173.803 176.094 -0.502 0.000 1.042 207 V CA -0.493 61.486 62.300 -0.535 0.000 0.877 207 V CB 1.135 32.638 31.823 -0.534 0.000 0.996 207 V HN 0.839 nan 8.190 nan 0.000 0.425 208 Y N 5.683 125.785 120.300 -0.331 0.000 2.446 208 Y HA 0.597 5.146 4.550 -0.002 0.000 0.338 208 Y C -0.622 175.186 175.900 -0.153 0.000 1.055 208 Y CA -0.742 57.182 58.100 -0.293 0.000 1.101 208 Y CB 1.905 40.135 38.460 -0.383 0.000 1.221 208 Y HN 0.717 nan 8.280 nan 0.000 0.460 209 Y N 4.409 124.663 120.300 -0.076 0.000 2.334 209 Y HA 0.522 5.071 4.550 -0.002 0.000 0.336 209 Y C -1.357 174.425 175.900 -0.196 0.000 0.960 209 Y CA -2.279 55.748 58.100 -0.123 0.000 1.164 209 Y CB 0.526 38.922 38.460 -0.107 0.000 1.155 209 Y HN 0.398 nan 8.280 nan 0.000 0.478 210 I N 6.474 126.806 120.570 -0.397 0.000 2.330 210 I HA 0.299 4.468 4.170 -0.002 0.000 0.286 210 I C 0.652 176.292 176.117 -0.797 0.000 1.025 210 I CA -0.455 60.416 61.300 -0.716 0.000 1.197 210 I CB 0.791 38.241 38.000 -0.917 0.000 1.358 210 I HN 0.858 nan 8.210 nan 0.000 0.467 211 G N 5.536 113.798 108.800 -0.896 0.000 2.338 211 G HA2 0.312 4.270 3.960 -0.002 0.000 0.295 211 G HA3 0.312 4.270 3.960 -0.002 0.000 0.295 211 G C -0.198 174.595 174.900 -0.178 0.000 1.132 211 G CA -0.352 44.430 45.100 -0.531 0.000 0.922 211 G HN 0.665 nan 8.290 nan 0.000 0.427 212 E N 1.509 121.708 120.200 -0.002 0.000 2.197 212 E HA 0.523 4.871 4.350 -0.002 0.000 0.281 212 E C -0.220 176.429 176.600 0.082 0.000 0.995 212 E CA -0.576 55.964 56.400 0.232 0.000 0.808 212 E CB 0.878 30.864 29.700 0.477 0.000 1.093 212 E HN 0.473 nan 8.360 nan 0.000 0.394 213 S N 3.417 119.122 115.700 0.009 0.000 2.541 213 S HA 0.347 4.816 4.470 -0.002 0.000 0.280 213 S C -1.063 173.318 174.600 -0.365 0.000 1.112 213 S CA -1.169 56.949 58.200 -0.137 0.000 0.925 213 S CB 1.439 64.617 63.200 -0.036 0.000 1.067 213 S HN 0.532 nan 8.310 nan 0.000 0.479 214 D N 1.054 121.185 120.400 -0.448 0.000 2.177 214 D HA 0.502 5.141 4.640 -0.002 0.000 0.247 214 D C -0.632 175.183 176.300 -0.809 0.000 1.063 214 D CA -0.176 53.540 54.000 -0.474 0.000 0.867 214 D CB 0.743 41.437 40.800 -0.178 0.000 1.168 214 D HN 0.743 nan 8.370 nan 0.000 0.445 215 H N -0.355 118.527 119.070 -0.313 0.000 2.946 215 H HA 0.410 4.964 4.556 -0.003 0.000 0.365 215 H C -1.137 173.872 175.328 -0.532 0.000 1.197 215 H CA -0.797 55.154 56.048 -0.161 0.000 1.131 215 H CB 1.975 31.695 29.762 -0.069 0.000 1.849 215 H HN 0.335 nan 8.280 nan 0.000 0.555 216 Y N 1.200 121.637 120.300 0.228 0.000 2.497 216 Y HA 0.207 4.756 4.550 -0.002 0.000 0.333 216 Y C -0.908 175.123 175.900 0.217 0.000 1.046 216 Y CA -0.644 57.563 58.100 0.177 0.000 1.160 216 Y CB 0.462 39.002 38.460 0.133 0.000 1.123 216 Y HN 0.357 nan 8.280 nan 0.000 0.638 217 I N 4.585 125.331 120.570 0.294 0.000 2.505 217 I HA 0.132 4.301 4.170 -0.002 0.000 0.287 217 I C -2.105 174.283 176.117 0.452 0.000 1.104 217 I CA -3.229 58.263 61.300 0.321 0.000 1.387 217 I CB -0.223 37.873 38.000 0.161 0.000 1.404 217 I HN 0.193 nan 8.210 nan 0.000 0.528 218 P HA 0.284 nan 4.420 nan 0.000 0.274 218 P C -0.697 176.788 177.300 0.309 0.000 1.237 218 P CA -0.561 62.735 63.100 0.326 0.000 0.793 218 P CB 1.244 33.138 31.700 0.323 0.000 0.977 219 K N 0.949 121.438 120.400 0.149 0.000 2.259 219 K HA 0.331 4.649 4.320 -0.002 0.000 0.252 219 K C -0.107 176.500 176.600 0.011 0.000 0.936 219 K CA -0.673 55.619 56.287 0.007 0.000 0.810 219 K CB 1.105 33.525 32.500 -0.134 0.000 1.143 219 K HN 0.485 nan 8.250 nan 0.000 0.427 220 D N 0.161 120.548 120.400 -0.022 0.000 2.478 220 D HA 0.011 4.650 4.640 -0.002 0.000 0.269 220 D C 0.621 176.904 176.300 -0.029 0.000 1.232 220 D CA -0.340 53.652 54.000 -0.014 0.000 1.059 220 D CB 0.466 41.252 40.800 -0.022 0.000 1.104 220 D HN 0.519 nan 8.370 nan 0.000 0.566 221 E N -0.470 119.718 120.200 -0.020 0.000 2.147 221 E HA -0.266 4.082 4.350 -0.002 0.000 0.199 221 E C 0.995 177.574 176.600 -0.034 0.000 1.005 221 E CA 1.595 57.981 56.400 -0.024 0.000 0.810 221 E CB -0.463 29.227 29.700 -0.016 0.000 0.736 221 E HN 0.685 nan 8.360 nan 0.000 0.460 222 D N -0.198 120.179 120.400 -0.038 0.000 2.378 222 D HA -0.016 4.623 4.640 -0.002 0.000 0.227 222 D C 1.296 177.557 176.300 -0.065 0.000 1.012 222 D CA 0.858 54.832 54.000 -0.044 0.000 0.905 222 D CB 0.129 40.907 40.800 -0.036 0.000 0.895 222 D HN 0.295 nan 8.370 nan 0.000 0.532 223 G N -0.444 108.304 108.800 -0.085 0.000 2.175 223 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 223 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 223 G C 0.410 175.186 174.900 -0.207 0.000 0.982 223 G CA 0.453 45.471 45.100 -0.137 0.000 0.641 223 G HN 0.846 nan 8.290 nan 0.000 0.527 224 T N -1.412 113.052 114.554 -0.149 0.000 2.928 224 T HA 0.653 5.001 4.350 -0.002 0.000 0.284 224 T C 0.287 174.902 174.700 -0.141 0.000 1.008 224 T CA -0.813 61.192 62.100 -0.158 0.000 1.057 224 T CB 1.652 70.490 68.868 -0.049 0.000 1.018 224 T HN 0.287 nan 8.240 nan 0.000 0.493 225 Y N 1.506 121.832 120.300 0.043 0.000 2.497 225 Y HA 0.286 4.834 4.550 -0.003 0.000 0.334 225 Y C 1.119 177.025 175.900 0.009 0.000 1.199 225 Y CA -0.521 57.617 58.100 0.063 0.000 1.425 225 Y CB 0.265 38.790 38.460 0.108 0.000 1.291 225 Y HN 0.484 nan 8.280 nan 0.000 0.562 226 M N 4.005 123.692 119.600 0.145 0.000 2.274 226 M HA 0.429 4.907 4.480 -0.002 0.000 0.344 226 M C -0.109 176.029 176.300 -0.271 0.000 1.161 226 M CA -0.234 54.962 55.300 -0.174 0.000 1.126 226 M CB 0.967 33.367 32.600 -0.334 0.000 1.522 226 M HN 0.499 nan 8.290 nan 0.000 0.461 227 R N 1.399 121.626 120.500 -0.455 0.000 2.664 227 R HA 0.757 5.096 4.340 -0.002 0.000 0.286 227 R C -1.478 174.432 176.300 -0.650 0.000 0.967 227 R CA -0.439 55.442 56.100 -0.366 0.000 0.933 227 R CB 1.768 31.927 30.300 -0.234 0.000 1.146 227 R HN 0.525 nan 8.270 nan 0.000 0.468 228 F N -1.373 118.598 119.950 0.035 0.000 2.664 228 F HA 0.184 4.709 4.527 -0.002 0.000 0.329 228 F C 1.526 177.341 175.800 0.025 0.000 1.090 228 F CA -0.698 57.327 58.000 0.041 0.000 0.978 228 F CB 1.604 40.651 39.000 0.079 0.000 1.378 228 F HN 0.519 nan 8.300 nan 0.000 0.495 229 S N -1.407 114.443 115.700 0.251 0.000 2.458 229 S HA 0.151 4.620 4.470 -0.002 0.000 0.223 229 S C -0.310 174.366 174.600 0.127 0.000 1.019 229 S CA 0.853 59.136 58.200 0.138 0.000 0.937 229 S CB -0.720 62.539 63.200 0.099 0.000 0.788 229 S HN 0.738 nan 8.310 nan 0.000 0.511 230 D N -1.300 119.193 120.400 0.156 0.000 2.643 230 D HA 0.435 5.074 4.640 -0.002 0.000 0.283 230 D C -2.821 173.567 176.300 0.146 0.000 1.242 230 D CA -1.748 52.326 54.000 0.122 0.000 0.863 230 D CB 0.512 41.368 40.800 0.094 0.000 1.382 230 D HN -0.274 nan 8.370 nan 0.000 0.444 231 P HA -0.137 nan 4.420 nan 0.000 0.215 231 P C 1.127 178.648 177.300 0.367 0.000 1.157 231 P CA 1.476 64.739 63.100 0.271 0.000 0.868 231 P CB 0.065 31.874 31.700 0.181 0.000 0.788 232 S N -0.509 115.332 115.700 0.236 0.000 2.383 232 S HA -0.230 4.239 4.470 -0.002 0.000 0.229 232 S C 1.944 176.541 174.600 -0.005 0.000 1.030 232 S CA 1.296 59.537 58.200 0.069 0.000 1.002 232 S CB -0.864 62.347 63.200 0.019 0.000 0.829 232 S HN 0.361 nan 8.310 nan 0.000 0.467 233 E N 0.710 120.916 120.200 0.009 0.000 2.153 233 E HA -0.112 4.236 4.350 -0.002 0.000 0.194 233 E C 1.834 178.258 176.600 -0.294 0.000 0.988 233 E CA 1.059 57.441 56.400 -0.028 0.000 0.811 233 E CB -0.270 29.492 29.700 0.104 0.000 0.746 233 E HN 0.529 nan 8.360 nan 0.000 0.466 234 G N -0.596 107.841 108.800 -0.605 0.000 3.042 234 G HA2 -0.163 3.795 3.960 -0.002 0.000 0.212 234 G HA3 -0.163 3.795 3.960 -0.002 0.000 0.212 234 G C 0.963 175.541 174.900 -0.538 0.000 1.166 234 G CA -0.007 44.162 45.100 -1.553 0.000 0.767 234 G HN 0.291 nan 8.290 nan 0.000 0.546 235 Y N 1.858 121.916 120.300 -0.404 0.000 2.053 235 Y HA -0.239 4.310 4.550 -0.002 0.000 0.277 235 Y C 2.629 178.300 175.900 -0.382 0.000 1.159 235 Y CA 2.295 60.086 58.100 -0.515 0.000 1.125 235 Y CB 0.169 38.148 38.460 -0.801 0.000 0.969 235 Y HN 0.216 nan 8.280 nan 0.000 0.492 236 E N 0.030 120.025 120.200 -0.341 0.000 2.110 236 E HA -0.194 4.154 4.350 -0.002 0.000 0.193 236 E C 1.881 178.316 176.600 -0.276 0.000 0.988 236 E CA 1.354 57.533 56.400 -0.369 0.000 0.804 236 E CB -0.398 29.226 29.700 -0.126 0.000 0.745 236 E HN 0.648 nan 8.360 nan 0.000 0.458 237 D N 0.532 120.829 120.400 -0.172 0.000 2.144 237 D HA -0.135 4.504 4.640 -0.002 0.000 0.199 237 D C 2.005 178.277 176.300 -0.046 0.000 0.984 237 D CA 0.808 54.790 54.000 -0.031 0.000 0.834 237 D CB -0.139 40.746 40.800 0.142 0.000 0.955 237 D HN 0.178 nan 8.370 nan 0.000 0.465 238 M N 0.545 120.074 119.600 -0.119 0.000 2.156 238 M HA -0.131 4.348 4.480 -0.002 0.000 0.264 238 M C 2.042 178.284 176.300 -0.097 0.000 1.067 238 M CA 0.937 56.244 55.300 0.012 0.000 1.131 238 M CB 0.085 32.758 32.600 0.122 0.000 1.368 238 M HN -0.211 nan 8.290 nan 0.000 0.416 239 V N 1.295 120.994 119.914 -0.358 0.000 2.317 239 V HA -0.328 3.791 4.120 -0.002 0.000 0.251 239 V C 2.708 178.684 176.094 -0.197 0.000 1.065 239 V CA 2.173 64.247 62.300 -0.376 0.000 1.049 239 V CB -1.470 29.986 31.823 -0.612 0.000 0.651 239 V HN 0.692 nan 8.190 nan 0.000 0.450 240 A N -0.700 122.032 122.820 -0.147 0.000 1.930 240 A HA -0.123 4.195 4.320 -0.002 0.000 0.217 240 A C 2.328 179.911 177.584 -0.002 0.000 1.175 240 A CA 1.893 53.892 52.037 -0.064 0.000 0.627 240 A CB -0.491 18.488 19.000 -0.035 0.000 0.815 240 A HN 0.373 nan 8.150 nan 0.000 0.443 241 V N -0.254 119.693 119.914 0.055 0.000 2.453 241 V HA -0.269 3.849 4.120 -0.002 0.000 0.247 241 V C 2.561 178.729 176.094 0.123 0.000 1.048 241 V CA 1.974 64.359 62.300 0.142 0.000 1.049 241 V CB -0.754 31.229 31.823 0.267 0.000 0.672 241 V HN 0.557 nan 8.190 nan 0.000 0.457 242 M N -0.039 119.542 119.600 -0.032 0.000 2.082 242 M HA -0.246 4.233 4.480 -0.002 0.000 0.258 242 M C 1.918 178.100 176.300 -0.197 0.000 1.069 242 M CA 1.995 57.078 55.300 -0.363 0.000 1.102 242 M CB -0.670 31.702 32.600 -0.380 0.000 1.336 242 M HN 0.271 nan 8.290 nan 0.000 0.404 243 D N -0.170 120.165 120.400 -0.108 0.000 2.265 243 D HA -0.115 4.524 4.640 -0.002 0.000 0.208 243 D C 1.980 178.269 176.300 -0.018 0.000 0.977 243 D CA 1.773 55.736 54.000 -0.063 0.000 0.871 243 D CB -0.325 40.445 40.800 -0.050 0.000 0.925 243 D HN 0.503 nan 8.370 nan 0.000 0.485 244 T N -2.042 112.523 114.554 0.018 0.000 3.088 244 T HA 0.038 4.387 4.350 -0.002 0.000 0.259 244 T C 1.588 176.329 174.700 0.069 0.000 1.122 244 T CA -0.010 62.118 62.100 0.047 0.000 1.095 244 T CB -0.090 68.822 68.868 0.074 0.000 0.930 244 T HN 0.248 nan 8.240 nan 0.000 0.508 245 L N -0.942 120.327 121.223 0.077 0.000 4.625 245 L HA -0.137 4.202 4.340 -0.002 0.000 0.428 245 L C -0.186 176.829 176.870 0.241 0.000 1.129 245 L CA 0.299 55.215 54.840 0.127 0.000 0.978 245 L CB -1.959 40.141 42.059 0.069 0.000 2.043 245 L HN 0.452 nan 8.230 nan 0.000 0.847 246 I N 1.263 121.986 120.570 0.255 0.000 2.306 246 I HA 0.311 4.480 4.170 -0.002 0.000 0.288 246 I C -1.855 174.324 176.117 0.103 0.000 1.036 246 I CA -1.713 59.684 61.300 0.160 0.000 1.221 246 I CB 1.057 39.111 38.000 0.090 0.000 1.385 246 I HN -0.232 nan 8.210 nan 0.000 0.472 247 P HA 0.115 nan 4.420 nan 0.000 0.274 247 P C 0.567 177.677 177.300 -0.317 0.000 1.231 247 P CA -0.318 62.399 63.100 -0.638 0.000 0.790 247 P CB 0.914 32.253 31.700 -0.603 0.000 0.951 248 S N 0.285 115.808 115.700 -0.295 0.000 2.425 248 S HA -0.009 4.459 4.470 -0.002 0.000 0.225 248 S C 0.249 174.465 174.600 -0.640 0.000 1.024 248 S CA 0.792 58.840 58.200 -0.252 0.000 0.951 248 S CB -0.723 62.485 63.200 0.013 0.000 0.796 248 S HN 0.553 nan 8.310 nan 0.000 0.498 249 H N -0.649 118.304 119.070 -0.196 0.000 2.895 249 H HA 0.716 5.271 4.556 -0.002 0.000 0.373 249 H C -1.265 173.954 175.328 -0.183 0.000 1.174 249 H CA -0.764 55.191 56.048 -0.155 0.000 1.144 249 H CB 1.723 31.410 29.762 -0.126 0.000 1.793 249 H HN 0.112 nan 8.280 nan 0.000 0.551 250 I N 2.809 123.327 120.570 -0.087 0.000 2.529 250 I HA 0.367 4.536 4.170 -0.002 0.000 0.284 250 I C -1.010 174.988 176.117 -0.199 0.000 1.088 250 I CA -0.900 60.305 61.300 -0.159 0.000 1.062 250 I CB 1.540 39.429 38.000 -0.185 0.000 1.218 250 I HN 0.335 nan 8.210 nan 0.000 0.442 251 V N 1.898 121.722 119.914 -0.151 0.000 2.962 251 V HA 0.655 4.773 4.120 -0.002 0.000 0.313 251 V C -1.152 174.875 176.094 -0.112 0.000 1.099 251 V CA -0.725 61.468 62.300 -0.178 0.000 0.971 251 V CB 2.277 34.075 31.823 -0.042 0.000 1.028 251 V HN 0.347 nan 8.190 nan 0.000 0.430 252 F N 2.028 121.930 119.950 -0.080 0.000 2.420 252 F HA 0.577 5.103 4.527 -0.002 0.000 0.342 252 F C 1.290 176.993 175.800 -0.162 0.000 1.113 252 F CA -0.590 57.325 58.000 -0.142 0.000 1.059 252 F CB 0.589 39.494 39.000 -0.158 0.000 1.128 252 F HN 0.934 nan 8.300 nan 0.000 0.475 253 N N 1.540 120.224 118.700 -0.026 0.000 2.741 253 N HA -0.236 4.503 4.740 -0.002 0.000 0.250 253 N C 1.042 176.522 175.510 -0.050 0.000 1.115 253 N CA 0.682 53.677 53.050 -0.092 0.000 0.724 253 N CB -0.722 37.697 38.487 -0.114 0.000 1.090 253 N HN 1.181 nan 8.380 nan 0.000 0.558 254 G N -2.048 106.737 108.800 -0.025 0.000 2.199 254 G HA2 -0.023 3.936 3.960 -0.002 0.000 0.254 254 G HA3 -0.023 3.936 3.960 -0.002 0.000 0.254 254 G C -0.012 174.833 174.900 -0.091 0.000 0.982 254 G CA 0.826 45.899 45.100 -0.045 0.000 0.632 254 G HN 1.359 nan 8.290 nan 0.000 0.529 255 A N -1.455 121.314 122.820 -0.085 0.000 2.601 255 A HA 0.785 5.103 4.320 -0.002 0.000 0.291 255 A C -0.242 177.274 177.584 -0.114 0.000 1.075 255 A CA 0.118 52.078 52.037 -0.129 0.000 0.671 255 A CB 1.010 19.927 19.000 -0.139 0.000 1.277 255 A HN 1.406 nan 8.150 nan 0.000 0.417 256 V N 1.177 121.014 119.914 -0.128 0.000 2.740 256 V HA 0.419 4.537 4.120 -0.002 0.000 0.303 256 V C 1.718 177.748 176.094 -0.106 0.000 1.054 256 V CA 1.947 64.180 62.300 -0.112 0.000 1.106 256 V CB 0.675 32.448 31.823 -0.084 0.000 0.957 256 V HN 2.457 nan 8.190 nan 0.000 0.486 257 G N 3.714 112.447 108.800 -0.112 0.000 2.196 257 G HA2 -0.288 3.671 3.960 -0.002 0.000 0.268 257 G HA3 -0.288 3.671 3.960 -0.002 0.000 0.268 257 G C 1.035 175.882 174.900 -0.088 0.000 0.975 257 G CA 0.737 45.771 45.100 -0.110 0.000 0.648 257 G HN 1.358 nan 8.290 nan 0.000 0.538 258 A N -0.321 122.454 122.820 -0.074 0.000 1.902 258 A HA 0.300 4.618 4.320 -0.002 0.000 0.217 258 A C 1.993 179.542 177.584 -0.058 0.000 1.181 258 A CA 1.626 53.628 52.037 -0.058 0.000 0.623 258 A CB -0.185 18.783 19.000 -0.052 0.000 0.818 258 A HN 0.903 nan 8.150 nan 0.000 0.443 259 L N 0.947 122.135 121.223 -0.058 0.000 2.851 259 L HA 0.164 4.503 4.340 -0.002 0.000 0.237 259 L C 0.532 177.341 176.870 -0.103 0.000 1.257 259 L CA 0.021 54.809 54.840 -0.086 0.000 1.061 259 L CB -0.496 41.502 42.059 -0.101 0.000 1.372 259 L HN 0.490 nan 8.230 nan 0.000 0.493 260 T N -4.303 110.175 114.554 -0.126 0.000 2.926 260 T HA 0.779 5.128 4.350 -0.002 0.000 0.289 260 T C 0.763 175.450 174.700 -0.022 0.000 1.054 260 T CA 0.061 62.065 62.100 -0.161 0.000 1.015 260 T CB 2.604 71.236 68.868 -0.394 0.000 1.167 260 T HN 0.273 nan 8.240 nan 0.000 0.526 261 G N 1.202 110.041 108.800 0.065 0.000 2.596 261 G HA2 -0.363 3.595 3.960 -0.002 0.000 0.304 261 G HA3 -0.363 3.595 3.960 -0.002 0.000 0.304 261 G C 0.787 175.719 174.900 0.054 0.000 1.189 261 G CA 0.784 45.921 45.100 0.062 0.000 0.986 261 G HN 1.087 nan 8.290 nan 0.000 0.548 262 E N 1.499 121.722 120.200 0.039 0.000 2.274 262 E HA 0.066 4.415 4.350 -0.002 0.000 0.194 262 E C 2.287 178.918 176.600 0.051 0.000 0.996 262 E CA 1.171 57.597 56.400 0.045 0.000 0.840 262 E CB -0.647 29.075 29.700 0.035 0.000 0.772 262 E HN 0.704 nan 8.360 nan 0.000 0.491 263 G N 0.539 109.356 108.800 0.029 0.000 3.141 263 G HA2 0.309 4.267 3.960 -0.002 0.000 0.218 263 G HA3 0.309 4.267 3.960 -0.002 0.000 0.218 263 G C 0.389 175.280 174.900 -0.014 0.000 1.170 263 G CA 0.243 45.357 45.100 0.023 0.000 0.769 263 G HN 0.310 nan 8.290 nan 0.000 0.546 264 A N 0.227 123.057 122.820 0.016 0.000 2.547 264 A HA 0.462 4.780 4.320 -0.002 0.000 0.233 264 A C 0.553 178.105 177.584 -0.053 0.000 1.067 264 A CA 0.048 52.094 52.037 0.015 0.000 0.763 264 A CB 0.254 19.316 19.000 0.103 0.000 1.007 264 A HN 0.327 nan 8.150 nan 0.000 0.506 265 L N 1.248 122.377 121.223 -0.156 0.000 2.456 265 L HA 0.441 4.779 4.340 -0.002 0.000 0.257 265 L C 0.373 177.216 176.870 -0.045 0.000 1.162 265 L CA -0.530 54.097 54.840 -0.355 0.000 0.808 265 L CB 0.394 42.021 42.059 -0.719 0.000 1.136 265 L HN 0.605 nan 8.230 nan 0.000 0.466 266 K N 0.895 121.357 120.400 0.103 0.000 2.426 266 K HA 0.867 5.186 4.320 -0.002 0.000 0.251 266 K C -1.001 175.662 176.600 0.104 0.000 0.941 266 K CA -0.578 55.773 56.287 0.107 0.000 0.808 266 K CB 2.519 35.104 32.500 0.141 0.000 1.265 266 K HN 0.741 nan 8.250 nan 0.000 0.432 267 A N 1.491 124.279 122.820 -0.053 0.000 2.529 267 A HA 0.742 5.061 4.320 -0.002 0.000 0.296 267 A C -1.442 176.091 177.584 -0.084 0.000 1.205 267 A CA -0.765 51.213 52.037 -0.099 0.000 0.671 267 A CB 1.485 20.256 19.000 -0.382 0.000 1.301 267 A HN 0.557 nan 8.150 nan 0.000 0.450 268 K N -0.224 120.152 120.400 -0.040 0.000 2.400 268 K HA 0.626 4.945 4.320 -0.002 0.000 0.246 268 K C -1.084 175.549 176.600 0.056 0.000 0.995 268 K CA -0.951 55.345 56.287 0.015 0.000 0.840 268 K CB 2.187 34.709 32.500 0.038 0.000 1.293 268 K HN 0.378 nan 8.250 nan 0.000 0.445 269 V N 1.622 121.592 119.914 0.095 0.000 2.599 269 V HA 0.102 4.221 4.120 -0.002 0.000 0.300 269 V C 1.346 177.493 176.094 0.089 0.000 1.034 269 V CA 1.869 64.246 62.300 0.130 0.000 1.115 269 V CB 0.186 32.081 31.823 0.119 0.000 0.934 269 V HN 1.155 nan 8.190 nan 0.000 0.485 270 G N 3.871 112.721 108.800 0.083 0.000 2.234 270 G HA2 -0.196 3.763 3.960 -0.002 0.000 0.235 270 G HA3 -0.196 3.763 3.960 -0.002 0.000 0.235 270 G C -0.017 174.913 174.900 0.049 0.000 0.997 270 G CA 0.024 45.148 45.100 0.039 0.000 0.623 270 G HN 0.675 nan 8.290 nan 0.000 0.514 271 D N 0.854 121.312 120.400 0.097 0.000 2.455 271 D HA 0.351 4.989 4.640 -0.002 0.000 0.241 271 D C 0.315 176.687 176.300 0.119 0.000 1.138 271 D CA 0.105 54.168 54.000 0.104 0.000 0.877 271 D CB 0.531 41.412 40.800 0.135 0.000 1.187 271 D HN 0.180 nan 8.370 nan 0.000 0.451 272 N N 1.553 120.299 118.700 0.077 0.000 2.462 272 N HA 0.204 4.942 4.740 -0.002 0.000 0.242 272 N C -1.448 174.131 175.510 0.115 0.000 1.010 272 N CA -0.359 52.734 53.050 0.071 0.000 0.939 272 N CB 0.666 39.190 38.487 0.061 0.000 1.127 272 N HN -0.010 nan 8.380 nan 0.000 0.509 273 V N 3.916 123.906 119.914 0.127 0.000 2.394 273 V HA 0.353 4.471 4.120 -0.002 0.000 0.282 273 V C 0.045 176.094 176.094 -0.074 0.000 1.031 273 V CA -0.964 61.329 62.300 -0.011 0.000 0.881 273 V CB 1.336 33.178 31.823 0.033 0.000 0.982 273 V HN 0.433 nan 8.190 nan 0.000 0.451 274 L N 6.001 127.082 121.223 -0.236 0.000 2.265 274 L HA 0.575 4.913 4.340 -0.002 0.000 0.288 274 L C -0.911 175.810 176.870 -0.248 0.000 1.058 274 L CA 0.336 55.064 54.840 -0.187 0.000 0.809 274 L CB 0.490 42.239 42.059 -0.516 0.000 1.179 274 L HN 0.467 nan 8.230 nan 0.000 0.429 275 F N 5.162 125.185 119.950 0.121 0.000 2.375 275 F HA 0.453 4.979 4.527 -0.002 0.000 0.361 275 F C -0.050 175.859 175.800 0.183 0.000 1.117 275 F CA -0.707 57.373 58.000 0.134 0.000 1.037 275 F CB 1.509 40.655 39.000 0.242 0.000 1.192 275 F HN 0.105 nan 8.300 nan 0.000 0.452 276 V N 3.411 123.474 119.914 0.248 0.000 2.407 276 V HA 0.245 4.363 4.120 -0.002 0.000 0.278 276 V C -0.613 175.681 176.094 0.334 0.000 1.037 276 V CA -0.636 61.816 62.300 0.254 0.000 0.900 276 V CB 1.225 33.120 31.823 0.121 0.000 0.983 276 V HN 0.718 nan 8.190 nan 0.000 0.459 277 H N 3.117 122.339 119.070 0.253 0.000 2.727 277 H HA 0.600 5.154 4.556 -0.003 0.000 0.330 277 H C -0.147 175.288 175.328 0.177 0.000 0.986 277 H CA -0.299 55.877 56.048 0.214 0.000 1.251 277 H CB 1.273 31.207 29.762 0.288 0.000 1.493 277 H HN 0.774 nan 8.280 nan 0.000 0.515 278 S N 4.607 120.520 115.700 0.354 0.000 2.537 278 S HA 0.417 4.886 4.470 -0.002 0.000 0.301 278 S C -0.717 174.032 174.600 0.248 0.000 1.092 278 S CA -0.957 57.409 58.200 0.277 0.000 1.048 278 S CB 2.316 65.658 63.200 0.236 0.000 1.053 278 S HN 0.650 nan 8.310 nan 0.000 0.501 279 Q N 1.688 121.577 119.800 0.148 0.000 2.374 279 Q HA 0.342 4.681 4.340 -0.002 0.000 0.250 279 Q C -2.460 173.549 176.000 0.015 0.000 0.918 279 Q CA -1.757 54.099 55.803 0.088 0.000 0.778 279 Q CB 2.406 31.192 28.738 0.079 0.000 1.328 279 Q HN 0.599 nan 8.270 nan 0.000 0.445 280 P HA -0.035 nan 4.420 nan 0.000 0.229 280 P C 0.414 177.668 177.300 -0.076 0.000 1.160 280 P CA 0.932 63.989 63.100 -0.072 0.000 0.777 280 P CB 0.694 32.322 31.700 -0.120 0.000 0.814 281 N N -1.308 117.368 118.700 -0.040 0.000 2.129 281 N HA 0.065 4.804 4.740 -0.002 0.000 0.222 281 N C 0.327 175.840 175.510 0.005 0.000 1.303 281 N CA -0.169 52.866 53.050 -0.026 0.000 0.897 281 N CB 1.524 40.006 38.487 -0.008 0.000 1.093 281 N HN -0.024 nan 8.380 nan 0.000 0.501 282 R N 0.641 121.140 120.500 -0.001 0.000 2.774 282 R HA 0.231 4.570 4.340 -0.002 0.000 0.272 282 R C -1.477 174.794 176.300 -0.050 0.000 1.000 282 R CA -0.525 55.576 56.100 0.003 0.000 0.906 282 R CB 1.569 31.889 30.300 0.034 0.000 1.227 282 R HN -0.044 nan 8.270 nan 0.000 0.468 283 D N 0.624 120.983 120.400 -0.068 0.000 2.360 283 D HA 0.189 4.828 4.640 -0.002 0.000 0.242 283 D C -0.465 175.715 176.300 -0.200 0.000 1.184 283 D CA 0.308 54.170 54.000 -0.230 0.000 0.930 283 D CB 1.643 42.345 40.800 -0.163 0.000 1.161 283 D HN 0.342 nan 8.370 nan 0.000 0.447 284 S N -0.709 114.778 115.700 -0.356 0.000 2.618 284 S HA 0.597 5.066 4.470 -0.002 0.000 0.277 284 S C -1.476 172.961 174.600 -0.272 0.000 1.138 284 S CA -0.986 57.087 58.200 -0.212 0.000 0.844 284 S CB 1.268 64.377 63.200 -0.152 0.000 1.127 284 S HN 0.481 nan 8.310 nan 0.000 0.474 285 R N 1.633 122.041 120.500 -0.153 0.000 2.513 285 R HA 0.435 4.773 4.340 -0.002 0.000 0.283 285 R C -3.227 172.861 176.300 -0.352 0.000 1.535 285 R CA -1.770 54.257 56.100 -0.122 0.000 1.315 285 R CB 0.796 31.127 30.300 0.052 0.000 1.163 285 R HN 0.292 nan 8.270 nan 0.000 0.573 286 P HA 0.132 nan 4.420 nan 0.000 0.274 286 P C -1.058 175.480 177.300 -1.269 0.000 1.237 286 P CA -0.140 62.363 63.100 -0.996 0.000 0.793 286 P CB 0.619 31.523 31.700 -1.327 0.000 0.977 287 H N 0.481 118.847 119.070 -1.173 0.000 3.038 287 H HA 0.547 5.102 4.556 -0.002 0.000 0.362 287 H C -1.911 173.014 175.328 -0.671 0.000 1.167 287 H CA -0.838 54.715 56.048 -0.826 0.000 1.197 287 H CB 0.866 30.427 29.762 -0.335 0.000 1.840 287 H HN 0.172 nan 8.280 nan 0.000 0.540 288 L N 6.176 126.829 121.223 -0.949 0.000 2.277 288 L HA 0.449 4.788 4.340 -0.002 0.000 0.284 288 L C -1.031 175.491 176.870 -0.580 0.000 1.028 288 L CA -0.271 54.258 54.840 -0.519 0.000 0.835 288 L CB 0.176 42.001 42.059 -0.391 0.000 1.215 288 L HN 0.647 nan 8.230 nan 0.000 0.425 289 I N 6.324 126.786 120.570 -0.180 0.000 2.517 289 I HA 0.260 4.429 4.170 -0.002 0.000 0.285 289 I C 1.386 177.540 176.117 0.061 0.000 1.106 289 I CA 0.871 62.176 61.300 0.008 0.000 1.402 289 I CB 0.461 38.556 38.000 0.158 0.000 1.399 289 I HN 0.933 nan 8.210 nan 0.000 0.535 290 G N 4.231 113.033 108.800 0.004 0.000 2.195 290 G HA2 -0.174 3.785 3.960 -0.002 0.000 0.246 290 G HA3 -0.174 3.785 3.960 -0.002 0.000 0.246 290 G C 0.328 175.327 174.900 0.165 0.000 0.984 290 G CA -0.127 44.977 45.100 0.007 0.000 0.633 290 G HN 0.954 nan 8.290 nan 0.000 0.525 291 G N -1.430 107.338 108.800 -0.053 0.000 3.217 291 G HA2 0.769 4.728 3.960 -0.002 0.000 0.213 291 G HA3 0.769 4.728 3.960 -0.002 0.000 0.213 291 G C -0.817 173.498 174.900 -0.974 0.000 1.294 291 G CA -0.184 44.639 45.100 -0.461 0.000 0.987 291 G HN 0.615 nan 8.290 nan 0.000 0.584 292 H N -2.684 115.875 119.070 -0.851 0.000 2.948 292 H HA 0.531 5.086 4.556 -0.002 0.000 0.315 292 H C 0.012 175.183 175.328 -0.261 0.000 1.360 292 H CA -0.075 55.799 56.048 -0.289 0.000 1.125 292 H CB 1.571 31.297 29.762 -0.060 0.000 1.844 292 H HN 0.798 nan 8.280 nan 0.000 0.529 293 G N 0.261 109.075 108.800 0.022 0.000 2.350 293 G HA2 0.144 4.103 3.960 -0.002 0.000 0.306 293 G HA3 0.144 4.103 3.960 -0.002 0.000 0.306 293 G C -0.170 174.668 174.900 -0.104 0.000 1.094 293 G CA -0.379 44.512 45.100 -0.349 0.000 0.953 293 G HN 0.595 nan 8.290 nan 0.000 0.420 294 D N 1.507 121.946 120.400 0.064 0.000 2.144 294 D HA -0.035 4.604 4.640 -0.002 0.000 0.200 294 D C 0.878 177.095 176.300 -0.139 0.000 0.978 294 D CA 1.215 55.220 54.000 0.008 0.000 0.833 294 D CB 0.360 41.182 40.800 0.036 0.000 0.961 294 D HN 0.277 nan 8.370 nan 0.000 0.470 295 L N 0.496 121.584 121.223 -0.225 0.000 2.528 295 L HA 0.346 4.684 4.340 -0.002 0.000 0.267 295 L C -1.301 175.213 176.870 -0.594 0.000 0.961 295 L CA -0.583 53.988 54.840 -0.449 0.000 0.866 295 L CB 3.028 44.847 42.059 -0.401 0.000 1.248 295 L HN -0.370 nan 8.230 nan 0.000 0.404 296 V N 1.427 120.923 119.914 -0.697 0.000 2.588 296 V HA 0.406 4.524 4.120 -0.002 0.000 0.304 296 V C -0.861 174.940 176.094 -0.488 0.000 1.042 296 V CA -0.419 61.533 62.300 -0.580 0.000 0.877 296 V CB 2.542 33.944 31.823 -0.703 0.000 0.996 296 V HN 0.661 nan 8.190 nan 0.000 0.425 297 W N 4.226 125.474 121.300 -0.086 0.000 2.243 297 W HA 0.289 4.948 4.660 -0.002 0.000 0.331 297 W C 1.230 177.720 176.519 -0.048 0.000 0.895 297 W CA -0.354 56.970 57.345 -0.035 0.000 1.580 297 W CB 0.888 30.349 29.460 0.001 0.000 1.568 297 W HN 0.961 nan 8.180 nan 0.000 0.372 298 E N -0.430 119.845 120.200 0.125 0.000 2.208 298 E HA -0.157 4.191 4.350 -0.002 0.000 0.193 298 E C 1.483 178.166 176.600 0.138 0.000 0.988 298 E CA 1.616 58.122 56.400 0.177 0.000 0.828 298 E CB -0.157 29.688 29.700 0.241 0.000 0.763 298 E HN 0.130 nan 8.360 nan 0.000 0.478 299 T N -2.874 111.741 114.554 0.103 0.000 3.129 299 T HA 0.336 4.685 4.350 -0.002 0.000 0.251 299 T C 1.505 176.165 174.700 -0.067 0.000 1.117 299 T CA 0.117 62.240 62.100 0.039 0.000 1.034 299 T CB 0.396 69.289 68.868 0.042 0.000 0.968 299 T HN 0.444 nan 8.240 nan 0.000 0.526 300 G N 1.482 110.243 108.800 -0.065 0.000 2.143 300 G HA2 -0.213 3.745 3.960 -0.002 0.000 0.249 300 G HA3 -0.213 3.745 3.960 -0.002 0.000 0.249 300 G C -0.148 174.305 174.900 -0.744 0.000 0.981 300 G CA -0.183 44.712 45.100 -0.343 0.000 0.665 300 G HN 0.525 nan 8.290 nan 0.000 0.528 301 K N -0.076 120.035 120.400 -0.481 0.000 2.394 301 K HA 0.586 4.905 4.320 -0.002 0.000 0.260 301 K C 0.299 176.682 176.600 -0.362 0.000 0.967 301 K CA -1.215 54.757 56.287 -0.526 0.000 0.855 301 K CB 0.841 33.196 32.500 -0.242 0.000 1.101 301 K HN 0.002 nan 8.250 nan 0.000 0.433 302 F N 0.728 120.438 119.950 -0.399 0.000 2.748 302 F HA 0.009 4.534 4.527 -0.003 0.000 0.299 302 F C 1.634 177.284 175.800 -0.250 0.000 1.154 302 F CA 0.458 58.122 58.000 -0.561 0.000 1.446 302 F CB -0.107 38.461 39.000 -0.721 0.000 1.112 302 F HN 0.520 nan 8.300 nan 0.000 0.584 303 H N -0.479 118.703 119.070 0.187 0.000 2.547 303 H HA 0.147 4.701 4.556 -0.002 0.000 0.266 303 H C 0.224 175.678 175.328 0.210 0.000 0.988 303 H CA 0.085 56.245 56.048 0.186 0.000 1.147 303 H CB -0.340 29.501 29.762 0.131 0.000 1.365 303 H HN 0.132 nan 8.280 nan 0.000 0.589 304 N N 0.806 119.703 118.700 0.328 0.000 2.524 304 N HA 0.282 5.021 4.740 -0.002 0.000 0.283 304 N C 0.151 175.879 175.510 0.363 0.000 1.142 304 N CA -0.196 53.033 53.050 0.297 0.000 0.984 304 N CB 1.650 40.280 38.487 0.237 0.000 1.155 304 N HN 0.103 nan 8.380 nan 0.000 0.467 305 A N 2.414 125.370 122.820 0.227 0.000 2.407 305 A HA 0.346 4.664 4.320 -0.002 0.000 0.248 305 A C -1.913 175.643 177.584 -0.047 0.000 1.082 305 A CA -0.837 51.300 52.037 0.166 0.000 0.785 305 A CB -0.326 18.730 19.000 0.093 0.000 1.020 305 A HN 0.466 nan 8.150 nan 0.000 0.489 306 P HA 0.235 nan 4.420 nan 0.000 0.274 306 P C -0.430 176.624 177.300 -0.410 0.000 1.246 306 P CA -0.201 62.406 63.100 -0.822 0.000 0.795 306 P CB 0.737 31.540 31.700 -1.494 0.000 1.006 307 E N 0.779 120.749 120.200 -0.382 0.000 2.280 307 E HA 0.396 4.745 4.350 -0.002 0.000 0.261 307 E C 0.089 176.507 176.600 -0.304 0.000 1.088 307 E CA -0.672 55.570 56.400 -0.263 0.000 0.915 307 E CB 1.069 30.667 29.700 -0.170 0.000 1.141 307 E HN 0.346 nan 8.360 nan 0.000 0.433 308 R N 0.502 120.851 120.500 -0.251 0.000 2.854 308 R HA 0.196 4.534 4.340 -0.002 0.000 0.271 308 R C -0.948 175.260 176.300 -0.153 0.000 0.996 308 R CA -0.712 55.243 56.100 -0.241 0.000 0.961 308 R CB 1.158 31.276 30.300 -0.304 0.000 1.182 308 R HN 0.503 nan 8.270 nan 0.000 0.479 309 D N 0.899 121.230 120.400 -0.115 0.000 2.870 309 D HA -0.172 4.467 4.640 -0.002 0.000 0.228 309 D C -0.294 176.030 176.300 0.039 0.000 1.147 309 D CA 0.919 54.883 54.000 -0.061 0.000 0.757 309 D CB -1.008 39.726 40.800 -0.110 0.000 1.091 309 D HN 0.336 nan 8.370 nan 0.000 0.429 310 L N 0.583 121.836 121.223 0.050 0.000 2.452 310 L HA 0.094 4.433 4.340 -0.002 0.000 0.267 310 L C 2.245 179.292 176.870 0.295 0.000 1.188 310 L CA 0.054 54.983 54.840 0.148 0.000 0.821 310 L CB 0.524 42.695 42.059 0.188 0.000 1.102 310 L HN 0.106 nan 8.230 nan 0.000 0.470 311 E N -0.122 120.240 120.200 0.270 0.000 2.127 311 E HA 0.056 4.405 4.350 -0.002 0.000 0.191 311 E C -0.178 176.605 176.600 0.305 0.000 0.964 311 E CA 0.398 56.946 56.400 0.247 0.000 0.832 311 E CB 0.430 30.232 29.700 0.169 0.000 0.790 311 E HN 0.593 nan 8.360 nan 0.000 0.465 312 T N 0.636 115.335 114.554 0.241 0.000 2.956 312 T HA 0.444 4.792 4.350 -0.002 0.000 0.312 312 T C -1.642 173.212 174.700 0.256 0.000 1.151 312 T CA -0.874 61.253 62.100 0.046 0.000 1.024 312 T CB 1.204 70.011 68.868 -0.102 0.000 1.140 312 T HN 0.394 nan 8.240 nan 0.000 0.473 313 W N 1.524 122.831 121.300 0.012 0.000 3.207 313 W HA 0.886 5.545 4.660 -0.002 0.000 0.326 313 W C -1.664 174.930 176.519 0.126 0.000 1.190 313 W CA -1.391 55.983 57.345 0.049 0.000 1.011 313 W CB 0.763 30.240 29.460 0.029 0.000 1.511 313 W HN 0.519 nan 8.180 nan 0.000 0.606 314 F N 2.492 122.553 119.950 0.185 0.000 2.562 314 F HA 0.535 5.060 4.527 -0.003 0.000 0.319 314 F C -1.203 174.629 175.800 0.053 0.000 1.154 314 F CA -1.671 56.349 58.000 0.033 0.000 0.931 314 F CB 0.939 39.959 39.000 0.034 0.000 1.198 314 F HN 0.134 nan 8.300 nan 0.000 0.444 315 I N 6.098 126.383 120.570 -0.474 0.000 2.339 315 I HA 0.365 4.533 4.170 -0.002 0.000 0.290 315 I C 0.129 175.846 176.117 -0.667 0.000 0.994 315 I CA -0.615 60.473 61.300 -0.354 0.000 1.191 315 I CB 1.368 39.192 38.000 -0.292 0.000 1.343 315 I HN 0.550 nan 8.210 nan 0.000 0.458 316 R N 3.498 123.738 120.500 -0.434 0.000 2.347 316 R HA 0.341 4.679 4.340 -0.002 0.000 0.304 316 R C 0.764 176.971 176.300 -0.154 0.000 1.072 316 R CA -0.214 55.695 56.100 -0.319 0.000 0.980 316 R CB 0.572 30.844 30.300 -0.047 0.000 0.986 316 R HN 0.832 nan 8.270 nan 0.000 0.448 317 G N 0.826 109.554 108.800 -0.121 0.000 2.391 317 G HA2 0.268 4.227 3.960 -0.002 0.000 0.234 317 G HA3 0.268 4.227 3.960 -0.002 0.000 0.234 317 G C 0.905 175.815 174.900 0.016 0.000 1.284 317 G CA 0.259 45.333 45.100 -0.043 0.000 0.873 317 G HN 0.815 nan 8.290 nan 0.000 0.549 318 G N 0.378 109.206 108.800 0.046 0.000 2.141 318 G HA2 0.064 4.023 3.960 -0.002 0.000 0.242 318 G HA3 0.064 4.023 3.960 -0.002 0.000 0.242 318 G C 0.446 175.475 174.900 0.216 0.000 0.982 318 G CA 0.999 46.197 45.100 0.163 0.000 0.662 318 G HN 2.239 nan 8.290 nan 0.000 0.527 319 T N -3.280 111.334 114.554 0.100 0.000 2.787 319 T HA 0.938 5.287 4.350 -0.002 0.000 0.297 319 T C -0.416 174.301 174.700 0.028 0.000 1.221 319 T CA 0.266 62.414 62.100 0.080 0.000 1.006 319 T CB 1.933 70.820 68.868 0.032 0.000 1.328 319 T HN 1.881 nan 8.240 nan 0.000 0.509 320 A N -0.423 122.385 122.820 -0.021 0.000 2.380 320 A HA 1.021 5.340 4.320 -0.002 0.000 0.315 320 A C 0.192 177.757 177.584 -0.031 0.000 1.101 320 A CA -0.359 51.683 52.037 0.008 0.000 0.771 320 A CB 1.448 20.418 19.000 -0.049 0.000 1.287 320 A HN 1.548 nan 8.150 nan 0.000 0.436 321 G N -1.104 107.747 108.800 0.085 0.000 3.105 321 G HA2 0.899 4.858 3.960 -0.002 0.000 0.277 321 G HA3 0.899 4.858 3.960 -0.002 0.000 0.277 321 G C -0.697 174.321 174.900 0.195 0.000 1.375 321 G CA -0.157 45.005 45.100 0.103 0.000 0.962 321 G HN 1.973 nan 8.290 nan 0.000 0.541 322 A N -1.899 121.084 122.820 0.270 0.000 2.604 322 A HA 0.964 5.282 4.320 -0.002 0.000 0.295 322 A C -0.874 176.921 177.584 0.352 0.000 1.067 322 A CA 0.074 52.325 52.037 0.356 0.000 0.683 322 A CB 1.399 20.616 19.000 0.363 0.000 1.281 322 A HN 2.350 nan 8.150 nan 0.000 0.407 323 A N 0.599 123.615 122.820 0.325 0.000 2.488 323 A HA 0.691 5.009 4.320 -0.002 0.000 0.298 323 A C -1.889 175.865 177.584 0.284 0.000 1.044 323 A CA -0.390 51.699 52.037 0.086 0.000 0.693 323 A CB 1.245 20.035 19.000 -0.349 0.000 1.272 323 A HN 1.307 nan 8.150 nan 0.000 0.402 324 L N 2.201 123.550 121.223 0.210 0.000 2.307 324 L HA 0.714 5.052 4.340 -0.002 0.000 0.284 324 L C -1.135 175.876 176.870 0.235 0.000 1.023 324 L CA -0.414 54.572 54.840 0.243 0.000 0.810 324 L CB 1.071 43.272 42.059 0.237 0.000 1.231 324 L HN 0.701 nan 8.230 nan 0.000 0.423 325 Y N 3.695 124.050 120.300 0.093 0.000 2.470 325 Y HA 0.400 4.949 4.550 -0.002 0.000 0.341 325 Y C -0.762 175.073 175.900 -0.109 0.000 1.021 325 Y CA -1.299 56.767 58.100 -0.055 0.000 1.025 325 Y CB 1.471 39.854 38.460 -0.128 0.000 1.266 325 Y HN 0.615 nan 8.280 nan 0.000 0.448 326 K N 6.169 126.083 120.400 -0.810 0.000 2.253 326 K HA 0.373 4.692 4.320 -0.002 0.000 0.277 326 K C -1.375 174.612 176.600 -1.020 0.000 1.053 326 K CA -0.367 55.568 56.287 -0.587 0.000 0.892 326 K CB 0.326 32.645 32.500 -0.301 0.000 1.102 326 K HN 0.589 nan 8.250 nan 0.000 0.469 327 F N 4.294 123.977 119.950 -0.444 0.000 2.471 327 F HA 0.074 4.599 4.527 -0.003 0.000 0.353 327 F C 1.171 176.890 175.800 -0.135 0.000 1.113 327 F CA 0.084 57.918 58.000 -0.276 0.000 1.262 327 F CB 0.724 39.696 39.000 -0.047 0.000 1.146 327 F HN 0.476 nan 8.300 nan 0.000 0.578 328 L N 1.058 122.369 121.223 0.146 0.000 2.717 328 L HA 0.218 4.557 4.340 -0.002 0.000 0.239 328 L C -0.041 176.894 176.870 0.108 0.000 1.086 328 L CA 0.115 54.997 54.840 0.070 0.000 0.897 328 L CB 0.077 42.145 42.059 0.015 0.000 1.214 328 L HN 0.471 nan 8.230 nan 0.000 0.508 329 Q N 1.004 120.965 119.800 0.268 0.000 2.397 329 Q HA 0.478 4.817 4.340 -0.002 0.000 0.275 329 Q C -2.588 173.693 176.000 0.469 0.000 1.090 329 Q CA -1.679 54.250 55.803 0.210 0.000 0.809 329 Q CB 3.122 31.889 28.738 0.048 0.000 1.362 329 Q HN -0.145 nan 8.270 nan 0.000 0.431 330 P HA 0.644 nan 4.420 nan 0.000 0.283 330 P C -0.204 177.357 177.300 0.434 0.000 1.278 330 P CA 0.019 63.363 63.100 0.406 0.000 0.834 330 P CB 1.691 33.578 31.700 0.311 0.000 1.150 331 G N -1.141 107.848 108.800 0.315 0.000 2.331 331 G HA2 0.038 3.996 3.960 -0.002 0.000 0.402 331 G HA3 0.038 3.996 3.960 -0.002 0.000 0.402 331 G C -1.536 173.475 174.900 0.185 0.000 1.275 331 G CA -0.699 44.510 45.100 0.182 0.000 1.003 331 G HN 0.414 nan 8.290 nan 0.000 0.500 332 V N 0.750 120.693 119.914 0.048 0.000 2.546 332 V HA 0.640 4.759 4.120 -0.002 0.000 0.284 332 V C -0.394 175.705 176.094 0.009 0.000 1.050 332 V CA -0.102 62.233 62.300 0.059 0.000 0.981 332 V CB 0.923 32.695 31.823 -0.085 0.000 0.990 332 V HN 0.606 nan 8.190 nan 0.000 0.474 333 Y N 1.771 122.125 120.300 0.091 0.000 2.562 333 Y HA 0.741 5.290 4.550 -0.002 0.000 0.343 333 Y C 0.313 176.294 175.900 0.136 0.000 1.025 333 Y CA -0.790 57.398 58.100 0.147 0.000 1.082 333 Y CB 2.008 40.636 38.460 0.279 0.000 1.264 333 Y HN 0.652 nan 8.280 nan 0.000 0.478 334 A N 1.875 124.877 122.820 0.304 0.000 2.318 334 A HA 0.545 4.863 4.320 -0.002 0.000 0.324 334 A C -2.055 175.704 177.584 0.292 0.000 1.170 334 A CA -0.558 51.676 52.037 0.329 0.000 0.810 334 A CB 0.204 19.347 19.000 0.238 0.000 1.198 334 A HN 0.714 nan 8.150 nan 0.000 0.484 335 Y N 3.439 123.839 120.300 0.167 0.000 2.342 335 Y HA 0.532 5.080 4.550 -0.002 0.000 0.338 335 Y C -0.192 175.805 175.900 0.162 0.000 0.965 335 Y CA -0.381 57.732 58.100 0.022 0.000 1.159 335 Y CB 1.282 39.675 38.460 -0.112 0.000 1.157 335 Y HN 0.776 nan 8.280 nan 0.000 0.486 336 V N 2.906 122.747 119.914 -0.122 0.000 3.141 336 V HA 0.537 4.656 4.120 -0.002 0.000 0.312 336 V C -0.972 175.116 176.094 -0.011 0.000 1.157 336 V CA -1.263 61.098 62.300 0.101 0.000 1.041 336 V CB 1.938 33.750 31.823 -0.018 0.000 1.071 336 V HN 0.812 nan 8.190 nan 0.000 0.441 337 N N 1.081 119.844 118.700 0.105 0.000 2.406 337 N HA 0.159 4.897 4.740 -0.002 0.000 0.251 337 N C 0.223 175.696 175.510 -0.062 0.000 1.069 337 N CA -0.036 53.026 53.050 0.020 0.000 0.947 337 N CB 0.386 38.890 38.487 0.029 0.000 1.111 337 N HN 0.945 nan 8.380 nan 0.000 0.497 338 H N 3.088 122.063 119.070 -0.157 0.000 2.669 338 H HA 0.069 4.623 4.556 -0.003 0.000 0.297 338 H C -0.454 174.793 175.328 -0.137 0.000 1.071 338 H CA 0.029 55.976 56.048 -0.167 0.000 1.182 338 H CB -0.326 29.281 29.762 -0.259 0.000 1.343 338 H HN 0.645 nan 8.280 nan 0.000 0.582 339 N N 0.587 119.277 118.700 -0.017 0.000 2.411 339 N HA 0.031 4.770 4.740 -0.002 0.000 0.259 339 N C 0.989 176.420 175.510 -0.132 0.000 1.103 339 N CA -0.312 52.712 53.050 -0.043 0.000 0.954 339 N CB 0.728 39.186 38.487 -0.047 0.000 1.085 339 N HN 0.201 nan 8.380 nan 0.000 0.485 340 L N 3.779 124.899 121.223 -0.172 0.000 2.395 340 L HA -0.020 4.318 4.340 -0.002 0.000 0.218 340 L C 1.626 178.357 176.870 -0.231 0.000 1.130 340 L CA 0.461 55.154 54.840 -0.245 0.000 0.826 340 L CB -0.140 41.766 42.059 -0.255 0.000 0.941 340 L HN 0.743 nan 8.230 nan 0.000 0.451 341 I N -0.451 119.970 120.570 -0.247 0.000 2.286 341 I HA -0.214 3.955 4.170 -0.002 0.000 0.245 341 I C 2.320 178.301 176.117 -0.227 0.000 1.104 341 I CA 1.169 62.252 61.300 -0.362 0.000 1.397 341 I CB -0.195 37.589 38.000 -0.359 0.000 1.072 341 I HN 0.238 nan 8.210 nan 0.000 0.417 342 E N 1.145 121.243 120.200 -0.171 0.000 2.106 342 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 342 E C 2.380 178.882 176.600 -0.163 0.000 0.984 342 E CA 1.230 57.544 56.400 -0.144 0.000 0.806 342 E CB -0.161 29.468 29.700 -0.119 0.000 0.750 342 E HN 0.505 nan 8.360 nan 0.000 0.458 343 A N 0.786 123.506 122.820 -0.167 0.000 1.902 343 A HA -0.119 4.200 4.320 -0.002 0.000 0.217 343 A C 2.369 179.877 177.584 -0.128 0.000 1.181 343 A CA 1.341 53.276 52.037 -0.171 0.000 0.623 343 A CB -0.239 18.659 19.000 -0.170 0.000 0.818 343 A HN 0.116 nan 8.150 nan 0.000 0.443 344 V N -1.635 118.233 119.914 -0.077 0.000 2.627 344 V HA -0.043 4.075 4.120 -0.002 0.000 0.239 344 V C 2.125 178.285 176.094 0.111 0.000 1.077 344 V CA 1.170 63.477 62.300 0.013 0.000 1.103 344 V CB -1.066 30.786 31.823 0.049 0.000 0.802 344 V HN 0.679 nan 8.190 nan 0.000 0.482 345 H N 0.458 119.472 119.070 -0.094 0.000 2.357 345 H HA -0.049 4.506 4.556 -0.003 0.000 0.301 345 H C 1.933 177.190 175.328 -0.118 0.000 1.082 345 H CA 1.162 57.156 56.048 -0.090 0.000 1.342 345 H CB 0.279 29.991 29.762 -0.083 0.000 1.389 345 H HN 0.228 nan 8.280 nan 0.000 0.511 346 K N -0.620 119.772 120.400 -0.012 0.000 2.323 346 K HA 0.093 4.411 4.320 -0.002 0.000 0.197 346 K C 1.367 177.898 176.600 -0.115 0.000 1.043 346 K CA 0.856 57.078 56.287 -0.108 0.000 0.997 346 K CB 1.237 33.653 32.500 -0.141 0.000 0.807 346 K HN 0.509 nan 8.250 nan 0.000 0.497 347 G N 0.434 109.151 108.800 -0.139 0.000 2.273 347 G HA2 -0.162 3.796 3.960 -0.002 0.000 0.162 347 G HA3 -0.162 3.796 3.960 -0.002 0.000 0.162 347 G C 0.182 174.869 174.900 -0.355 0.000 1.006 347 G CA -0.083 44.906 45.100 -0.184 0.000 0.704 347 G HN 0.314 nan 8.290 nan 0.000 0.487 348 A N 1.327 123.869 122.820 -0.464 0.000 3.078 348 A HA 0.687 5.006 4.320 -0.002 0.000 0.279 348 A C 0.372 177.558 177.584 -0.663 0.000 1.594 348 A CA 0.778 52.215 52.037 -1.000 0.000 1.301 348 A CB -0.183 18.378 19.000 -0.731 0.000 1.162 348 A HN 0.525 nan 8.150 nan 0.000 0.585 349 T N 1.064 115.384 114.554 -0.390 0.000 2.879 349 T HA 0.650 4.999 4.350 -0.002 0.000 0.290 349 T C -0.174 174.627 174.700 0.168 0.000 0.993 349 T CA 0.039 62.160 62.100 0.035 0.000 0.975 349 T CB 1.551 70.405 68.868 -0.023 0.000 0.981 349 T HN 0.818 nan 8.240 nan 0.000 0.439 350 A N 3.050 126.097 122.820 0.379 0.000 2.386 350 A HA 0.869 5.187 4.320 -0.002 0.000 0.308 350 A C -1.007 176.694 177.584 0.194 0.000 1.128 350 A CA -0.719 51.432 52.037 0.191 0.000 0.789 350 A CB 1.048 20.160 19.000 0.187 0.000 1.325 350 A HN 0.964 nan 8.150 nan 0.000 0.437 351 H N -1.296 117.839 119.070 0.108 0.000 2.670 351 H HA 0.669 5.223 4.556 -0.003 0.000 0.361 351 H C -1.242 174.143 175.328 0.095 0.000 1.169 351 H CA -1.124 54.998 56.048 0.125 0.000 1.198 351 H CB 2.218 32.037 29.762 0.094 0.000 1.700 351 H HN 0.390 nan 8.280 nan 0.000 0.542 352 V N 3.253 123.349 119.914 0.304 0.000 2.525 352 V HA 0.202 4.321 4.120 -0.002 0.000 0.299 352 V C -0.613 175.591 176.094 0.183 0.000 1.034 352 V CA -0.684 61.724 62.300 0.181 0.000 0.863 352 V CB 1.665 33.608 31.823 0.200 0.000 0.999 352 V HN 0.469 nan 8.190 nan 0.000 0.423 353 L N 5.357 126.638 121.223 0.098 0.000 2.262 353 L HA 0.619 4.958 4.340 -0.002 0.000 0.288 353 L C -0.607 176.283 176.870 0.034 0.000 1.035 353 L CA -0.607 54.290 54.840 0.096 0.000 0.820 353 L CB 1.547 43.654 42.059 0.080 0.000 1.204 353 L HN 0.362 nan 8.230 nan 0.000 0.424 354 V N 3.241 123.198 119.914 0.071 0.000 2.384 354 V HA 0.295 4.414 4.120 -0.002 0.000 0.287 354 V C 0.118 176.267 176.094 0.092 0.000 1.020 354 V CA -0.653 61.644 62.300 -0.005 0.000 0.850 354 V CB 1.829 33.629 31.823 -0.038 0.000 0.987 354 V HN 0.699 nan 8.190 nan 0.000 0.436 355 E N 2.401 122.639 120.200 0.063 0.000 2.283 355 E HA 0.751 5.099 4.350 -0.002 0.000 0.271 355 E C 0.408 177.070 176.600 0.103 0.000 1.031 355 E CA 0.230 56.682 56.400 0.087 0.000 0.868 355 E CB 1.928 31.665 29.700 0.061 0.000 1.094 355 E HN 0.978 nan 8.360 nan 0.000 0.401 356 G N 1.465 110.335 108.800 0.117 0.000 2.350 356 G HA2 0.010 3.969 3.960 -0.002 0.000 0.282 356 G HA3 0.010 3.969 3.960 -0.002 0.000 0.282 356 G C -1.503 173.486 174.900 0.147 0.000 1.314 356 G CA -0.957 44.214 45.100 0.118 0.000 0.915 356 G HN 0.416 nan 8.290 nan 0.000 0.499 357 E N 0.006 120.288 120.200 0.137 0.000 2.197 357 E HA 0.474 4.822 4.350 -0.002 0.000 0.281 357 E C -0.243 176.481 176.600 0.207 0.000 0.995 357 E CA -0.783 55.712 56.400 0.159 0.000 0.808 357 E CB 0.909 30.672 29.700 0.106 0.000 1.093 357 E HN 0.551 nan 8.360 nan 0.000 0.394 358 W N 4.497 125.838 121.300 0.068 0.000 2.216 358 W HA 0.172 4.831 4.660 -0.002 0.000 0.326 358 W C -0.645 175.913 176.519 0.066 0.000 1.319 358 W CA -0.072 57.317 57.345 0.073 0.000 1.213 358 W CB 1.006 30.502 29.460 0.058 0.000 1.171 358 W HN 0.450 nan 8.180 nan 0.000 0.557 359 D N 4.603 124.570 120.400 -0.722 0.000 2.414 359 D HA 0.099 4.737 4.640 -0.002 0.000 0.232 359 D C 0.540 176.535 176.300 -0.509 0.000 1.070 359 D CA -0.216 53.530 54.000 -0.423 0.000 0.839 359 D CB 0.686 41.289 40.800 -0.328 0.000 1.079 359 D HN 0.302 nan 8.370 nan 0.000 0.521 360 N N 2.712 121.369 118.700 -0.071 0.000 2.409 360 N HA -0.114 4.624 4.740 -0.002 0.000 0.179 360 N C 0.961 176.501 175.510 0.051 0.000 1.032 360 N CA 0.343 53.470 53.050 0.128 0.000 0.898 360 N CB 0.254 38.881 38.487 0.233 0.000 0.971 360 N HN 0.552 nan 8.380 nan 0.000 0.441 361 D N 0.700 121.092 120.400 -0.014 0.000 2.144 361 D HA -0.032 4.607 4.640 -0.002 0.000 0.200 361 D C 2.011 178.292 176.300 -0.031 0.000 0.978 361 D CA 0.692 54.687 54.000 -0.008 0.000 0.833 361 D CB 0.066 40.855 40.800 -0.018 0.000 0.961 361 D HN 0.146 nan 8.370 nan 0.000 0.470 362 L N -1.050 120.109 121.223 -0.106 0.000 2.109 362 L HA 0.077 4.415 4.340 -0.002 0.000 0.207 362 L C 1.180 178.032 176.870 -0.030 0.000 1.086 362 L CA 0.461 55.245 54.840 -0.093 0.000 0.760 362 L CB -0.129 41.823 42.059 -0.179 0.000 0.910 362 L HN 0.200 nan 8.230 nan 0.000 0.437 363 M N -0.799 118.794 119.600 -0.011 0.000 2.426 363 M HA 0.323 4.801 4.480 -0.002 0.000 0.289 363 M C -1.920 174.624 176.300 0.406 0.000 1.168 363 M CA -0.426 54.992 55.300 0.197 0.000 0.933 363 M CB 2.594 35.379 32.600 0.309 0.000 1.750 363 M HN -0.109 nan 8.290 nan 0.000 0.494 364 E N 2.660 123.046 120.200 0.310 0.000 2.321 364 E HA 0.192 4.541 4.350 -0.002 0.000 0.281 364 E C -1.796 174.894 176.600 0.151 0.000 0.910 364 E CA -0.453 56.122 56.400 0.291 0.000 0.770 364 E CB 2.297 32.123 29.700 0.209 0.000 1.225 364 E HN 0.768 nan 8.360 nan 0.000 0.417 365 Q N 4.576 124.427 119.800 0.084 0.000 2.513 365 Q HA 0.116 4.455 4.340 -0.002 0.000 0.227 365 Q C 0.235 176.253 176.000 0.030 0.000 1.257 365 Q CA -0.145 55.676 55.803 0.029 0.000 0.915 365 Q CB 0.525 29.246 28.738 -0.028 0.000 1.507 365 Q HN 0.599 nan 8.270 nan 0.000 0.543 366 V N 3.308 123.246 119.914 0.040 0.000 2.307 366 V HA -0.104 4.015 4.120 -0.002 0.000 0.245 366 V C 0.602 176.708 176.094 0.020 0.000 1.045 366 V CA 1.085 63.407 62.300 0.036 0.000 1.024 366 V CB 0.319 32.165 31.823 0.039 0.000 0.651 366 V HN 0.490 nan 8.190 nan 0.000 0.449 367 V N 0.129 120.052 119.914 0.014 0.000 2.483 367 V HA 0.741 4.860 4.120 -0.002 0.000 0.297 367 V C 0.108 176.202 176.094 -0.001 0.000 1.027 367 V CA -0.760 61.543 62.300 0.006 0.000 0.855 367 V CB 1.159 32.986 31.823 0.007 0.000 0.995 367 V HN 0.327 nan 8.190 nan 0.000 0.424 368 A N 6.674 129.490 122.820 -0.008 0.000 2.425 368 A HA 0.630 4.949 4.320 -0.002 0.000 0.242 368 A C -2.239 175.338 177.584 -0.012 0.000 1.077 368 A CA -1.071 50.956 52.037 -0.016 0.000 0.781 368 A CB -0.379 18.608 19.000 -0.022 0.000 1.020 368 A HN 0.698 nan 8.150 nan 0.000 0.494 369 P HA 0.140 nan 4.420 nan 0.000 0.261 369 P C -0.572 176.723 177.300 -0.009 0.000 1.165 369 P CA 0.710 63.804 63.100 -0.011 0.000 0.759 369 P CB 0.326 32.018 31.700 -0.014 0.000 0.772 370 V N 3.115 123.026 119.914 -0.006 0.000 3.147 370 V HA 0.734 4.853 4.120 -0.002 0.000 0.306 370 V C -0.104 175.987 176.094 -0.004 0.000 1.209 370 V CA -0.581 61.716 62.300 -0.005 0.000 1.023 370 V CB 2.370 34.191 31.823 -0.003 0.000 1.059 370 V HN 0.635 nan 8.190 nan 0.000 0.435 371 G N 3.989 112.787 108.800 -0.004 0.000 2.398 371 G HA2 0.454 4.413 3.960 -0.002 0.000 0.246 371 G HA3 0.454 4.413 3.960 -0.002 0.000 0.246 371 G C -0.080 174.819 174.900 -0.002 0.000 1.289 371 G CA -0.409 44.689 45.100 -0.003 0.000 0.869 371 G HN 0.856 nan 8.290 nan 0.000 0.543 372 L N 0.000 121.222 121.223 -0.002 0.000 2.949 372 L HA 0.000 4.339 4.340 -0.002 0.000 0.249 372 L CA 0.000 54.840 54.840 -0.001 0.000 0.813 372 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 372 L HN 0.000 nan 8.230 nan 0.000 0.502