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 1ti4_1_H DATA FIRST_RESID 1 DATA SEQUENCE MEQYYMVIDV AKCQDCNNCF MGCMDEHELN EWPGYTASMQ RGHRWMNIER DATA SEQUENCE RERGTYPRND INYRPTPCMH CENAPCVAKG NGAVYQREDG IVLIDPEKAK DATA SEQUENCE GKKELLDTCP YGVMYWNEEE NVAQKCTMCA HLLDDESWAP KMPRCAHNCG DATA SEQUENCE SFVYEFLKTT PEAMAKKVEE EGLEVIKPEL GTKPRVYYKN LYRFEKNYVT DATA SEQUENCE AGILVQGDCF EGAKVVLKSG GKEVASAETN FFGEFKFDAL DNGEYTVEID DATA SEQUENCE ADGKSYSDTV VIDDKSVDLG FIKL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.280 176.300 -0.033 0.000 1.140 1 M CA 0.000 55.288 55.300 -0.020 0.000 0.988 1 M CB 0.000 32.597 32.600 -0.005 0.000 1.302 2 E N 2.387 122.547 120.200 -0.067 0.000 2.301 2 E HA 0.378 4.728 4.350 -0.000 0.000 0.275 2 E C -0.937 175.556 176.600 -0.179 0.000 1.030 2 E CA -0.009 56.335 56.400 -0.094 0.000 0.852 2 E CB 1.240 30.870 29.700 -0.117 0.000 1.060 2 E HN 0.628 nan 8.360 nan 0.000 0.401 3 Q N 1.938 121.656 119.800 -0.137 0.000 2.351 3 Q HA 0.319 4.659 4.340 -0.000 0.000 0.273 3 Q C -1.214 174.545 176.000 -0.402 0.000 1.077 3 Q CA -0.863 54.774 55.803 -0.277 0.000 0.843 3 Q CB 1.735 30.336 28.738 -0.229 0.000 1.367 3 Q HN 0.542 nan 8.270 nan 0.000 0.449 4 Y N 0.313 120.393 120.300 -0.367 0.000 2.320 4 Y HA 0.382 4.932 4.550 -0.000 0.000 0.324 4 Y C -0.716 174.772 175.900 -0.686 0.000 1.190 4 Y CA -0.159 57.678 58.100 -0.438 0.000 1.215 4 Y CB 0.849 39.115 38.460 -0.324 0.000 1.221 4 Y HN 0.467 nan 8.280 nan 0.000 0.486 5 Y N 1.925 122.142 120.300 -0.138 0.000 2.571 5 Y HA 0.497 5.047 4.550 -0.000 0.000 0.341 5 Y C -0.527 175.325 175.900 -0.080 0.000 1.076 5 Y CA -1.243 56.838 58.100 -0.033 0.000 1.029 5 Y CB 2.142 40.605 38.460 0.006 0.000 1.308 5 Y HN 0.459 nan 8.280 nan 0.000 0.461 6 M N 2.626 122.373 119.600 0.245 0.000 2.393 6 M HA 0.797 5.277 4.480 -0.000 0.000 0.299 6 M C -2.227 174.194 176.300 0.202 0.000 1.103 6 M CA -0.815 54.639 55.300 0.257 0.000 0.910 6 M CB 1.609 34.395 32.600 0.311 0.000 1.659 6 M HN 0.477 nan 8.290 nan 0.000 0.445 7 V N 5.932 125.942 119.914 0.160 0.000 2.487 7 V HA 0.536 4.656 4.120 -0.000 0.000 0.298 7 V C -0.584 175.500 176.094 -0.017 0.000 1.028 7 V CA -0.556 61.783 62.300 0.065 0.000 0.860 7 V CB 1.793 33.655 31.823 0.065 0.000 0.991 7 V HN 0.774 nan 8.190 nan 0.000 0.427 8 I N 3.462 123.927 120.570 -0.176 0.000 2.378 8 I HA 0.383 4.553 4.170 -0.000 0.000 0.291 8 I C -0.539 175.544 176.117 -0.058 0.000 0.992 8 I CA -0.380 60.783 61.300 -0.229 0.000 1.154 8 I CB 1.851 39.632 38.000 -0.366 0.000 1.315 8 I HN 0.518 nan 8.210 nan 0.000 0.448 9 D N 6.180 126.549 120.400 -0.051 0.000 2.411 9 D HA 0.154 4.794 4.640 -0.000 0.000 0.225 9 D C 0.920 177.236 176.300 0.027 0.000 1.156 9 D CA -0.186 53.828 54.000 0.022 0.000 0.874 9 D CB 1.553 42.373 40.800 0.033 0.000 1.034 9 D HN 0.249 nan 8.370 nan 0.000 0.502 10 V N 4.124 124.074 119.914 0.060 0.000 2.332 10 V HA -0.269 3.851 4.120 -0.000 0.000 0.248 10 V C 2.485 178.591 176.094 0.019 0.000 1.055 10 V CA 2.132 64.454 62.300 0.037 0.000 1.038 10 V CB -0.681 31.144 31.823 0.004 0.000 0.651 10 V HN 0.696 nan 8.190 nan 0.000 0.450 11 A N -0.671 122.146 122.820 -0.005 0.000 2.131 11 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 11 A C 2.129 179.739 177.584 0.044 0.000 1.158 11 A CA 1.727 53.764 52.037 0.000 0.000 0.665 11 A CB -0.339 18.667 19.000 0.011 0.000 0.795 11 A HN 0.610 nan 8.150 nan 0.000 0.460 12 K N -1.860 118.575 120.400 0.057 0.000 2.358 12 K HA 0.161 4.481 4.320 -0.000 0.000 0.200 12 K C -0.149 176.506 176.600 0.092 0.000 1.030 12 K CA -0.337 55.998 56.287 0.081 0.000 1.097 12 K CB 0.187 32.742 32.500 0.092 0.000 0.862 12 K HN 0.366 nan 8.250 nan 0.000 0.534 13 C N 2.719 122.083 119.300 0.106 0.000 2.632 13 C HA 0.056 4.516 4.460 -0.000 0.000 0.415 13 C C 1.467 176.588 174.990 0.218 0.000 1.332 13 C CA 0.000 59.100 59.018 0.137 0.000 1.874 13 C CB -0.020 27.836 27.740 0.193 0.000 2.596 13 C HN 0.581 nan 8.230 nan 0.000 0.590 14 Q N 1.688 121.546 119.800 0.096 0.000 2.189 14 Q HA 0.198 4.538 4.340 -0.000 0.000 0.223 14 Q C 0.216 176.089 176.000 -0.212 0.000 0.828 14 Q CA 0.179 56.025 55.803 0.071 0.000 0.967 14 Q CB 0.096 28.873 28.738 0.066 0.000 1.139 14 Q HN 0.737 nan 8.270 nan 0.000 0.497 15 D N 0.300 120.474 120.400 -0.375 0.000 2.772 15 D HA -0.198 4.442 4.640 -0.000 0.000 0.233 15 D C 0.536 176.694 176.300 -0.237 0.000 1.143 15 D CA 0.999 54.684 54.000 -0.526 0.000 0.700 15 D CB -1.411 38.631 40.800 -1.263 0.000 1.076 15 D HN 0.667 nan 8.370 nan 0.000 0.430 16 C N -1.456 117.779 119.300 -0.108 0.000 2.456 16 C HA 0.188 4.648 4.460 -0.000 0.000 0.279 16 C C 1.491 176.472 174.990 -0.015 0.000 1.427 16 C CA 0.357 59.346 59.018 -0.048 0.000 1.778 16 C CB -0.816 26.912 27.740 -0.020 0.000 1.842 16 C HN 0.645 nan 8.230 nan 0.000 0.531 17 N N 1.058 119.758 118.700 0.001 0.000 2.829 17 N HA -0.168 4.572 4.740 -0.000 0.000 0.250 17 N C 0.003 175.564 175.510 0.086 0.000 1.090 17 N CA 0.758 53.855 53.050 0.079 0.000 0.781 17 N CB -1.427 37.135 38.487 0.126 0.000 1.124 17 N HN 0.615 nan 8.380 nan 0.000 0.559 18 N N 0.566 119.294 118.700 0.047 0.000 2.223 18 N HA -0.049 4.691 4.740 -0.000 0.000 0.185 18 N C 1.800 177.331 175.510 0.035 0.000 1.016 18 N CA 1.508 54.570 53.050 0.019 0.000 0.863 18 N CB -0.369 38.115 38.487 -0.004 0.000 0.983 18 N HN 0.483 nan 8.380 nan 0.000 0.429 19 C N 0.477 119.831 119.300 0.090 0.000 2.437 19 C HA -0.138 4.322 4.460 -0.000 0.000 0.284 19 C C 2.343 177.410 174.990 0.129 0.000 1.208 19 C CA 0.154 59.231 59.018 0.098 0.000 1.764 19 C CB -1.627 26.226 27.740 0.188 0.000 2.039 19 C HN 0.361 nan 8.230 nan 0.000 0.444 20 F N 1.492 121.437 119.950 -0.007 0.000 2.063 20 F HA -0.277 4.250 4.527 -0.000 0.000 0.297 20 F C 2.384 178.146 175.800 -0.062 0.000 1.099 20 F CA 2.315 60.296 58.000 -0.031 0.000 1.220 20 F CB -0.911 38.073 39.000 -0.027 0.000 0.972 20 F HN 0.118 nan 8.300 nan 0.000 0.487 21 M N 0.391 119.927 119.600 -0.107 0.000 2.279 21 M HA -0.009 4.471 4.480 -0.000 0.000 0.264 21 M C 2.324 178.519 176.300 -0.174 0.000 1.062 21 M CA 1.562 56.720 55.300 -0.237 0.000 1.099 21 M CB -1.228 31.287 32.600 -0.141 0.000 1.394 21 M HN 0.213 nan 8.290 nan 0.000 0.426 22 G N -1.434 107.309 108.800 -0.095 0.000 2.402 22 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 22 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 22 G C 1.621 176.443 174.900 -0.130 0.000 1.162 22 G CA 0.909 45.952 45.100 -0.096 0.000 0.777 22 G HN 0.499 nan 8.290 nan 0.000 0.539 23 C N 0.587 119.837 119.300 -0.083 0.000 2.442 23 C HA -0.001 4.459 4.460 -0.000 0.000 0.279 23 C C 3.049 177.932 174.990 -0.179 0.000 1.237 23 C CA 1.120 60.110 59.018 -0.047 0.000 1.722 23 C CB -0.757 26.998 27.740 0.026 0.000 2.056 23 C HN 0.443 nan 8.230 nan 0.000 0.469 24 M N 0.472 119.910 119.600 -0.269 0.000 2.113 24 M HA -0.238 4.242 4.480 -0.000 0.000 0.255 24 M C 1.819 177.977 176.300 -0.236 0.000 1.073 24 M CA 2.411 57.519 55.300 -0.319 0.000 1.091 24 M CB -1.396 30.937 32.600 -0.445 0.000 1.309 24 M HN 0.468 nan 8.290 nan 0.000 0.407 25 D N 0.034 120.306 120.400 -0.214 0.000 2.123 25 D HA -0.216 4.424 4.640 -0.000 0.000 0.196 25 D C 1.831 178.035 176.300 -0.161 0.000 0.992 25 D CA 1.713 55.614 54.000 -0.165 0.000 0.833 25 D CB 0.021 40.739 40.800 -0.137 0.000 0.954 25 D HN 0.339 nan 8.370 nan 0.000 0.455 26 E N -1.437 118.619 120.200 -0.239 0.000 2.170 26 E HA -0.078 4.271 4.350 -0.000 0.000 0.191 26 E C 1.480 177.924 176.600 -0.259 0.000 0.981 26 E CA 1.120 57.330 56.400 -0.316 0.000 0.830 26 E CB 0.061 29.395 29.700 -0.611 0.000 0.775 26 E HN 0.468 nan 8.360 nan 0.000 0.470 27 H N -1.254 117.802 119.070 -0.023 0.000 2.788 27 H HA 0.162 4.718 4.556 -0.000 0.000 0.262 27 H C 1.509 176.745 175.328 -0.152 0.000 0.968 27 H CA 0.426 56.448 56.048 -0.042 0.000 1.218 27 H CB 0.333 29.943 29.762 -0.252 0.000 1.443 27 H HN 0.135 nan 8.280 nan 0.000 0.478 28 E N 1.626 121.757 120.200 -0.116 0.000 2.051 28 E HA -0.082 4.268 4.350 -0.000 0.000 0.192 28 E C 1.632 178.159 176.600 -0.122 0.000 0.991 28 E CA 0.690 56.999 56.400 -0.151 0.000 0.799 28 E CB 0.037 29.623 29.700 -0.191 0.000 0.748 28 E HN 0.339 nan 8.360 nan 0.000 0.449 29 L N 0.989 122.138 121.223 -0.122 0.000 2.640 29 L HA 0.124 4.464 4.340 -0.000 0.000 0.230 29 L C -0.083 176.684 176.870 -0.172 0.000 1.123 29 L CA -0.078 54.684 54.840 -0.130 0.000 0.900 29 L CB 0.197 42.185 42.059 -0.118 0.000 1.146 29 L HN -0.065 nan 8.230 nan 0.000 0.484 30 N N 0.374 118.956 118.700 -0.196 0.000 2.335 30 N HA 0.373 5.113 4.740 -0.000 0.000 0.304 30 N C -0.960 174.262 175.510 -0.481 0.000 1.135 30 N CA -0.396 52.405 53.050 -0.414 0.000 0.817 30 N CB 1.853 40.051 38.487 -0.481 0.000 1.294 30 N HN 0.009 nan 8.380 nan 0.000 0.497 31 E N 0.475 120.250 120.200 -0.709 0.000 2.199 31 E HA 0.319 4.668 4.350 -0.000 0.000 0.265 31 E C -1.012 175.173 176.600 -0.692 0.000 0.882 31 E CA -0.475 55.641 56.400 -0.473 0.000 0.759 31 E CB 1.735 31.280 29.700 -0.258 0.000 1.148 31 E HN 0.413 nan 8.360 nan 0.000 0.412 32 W N 4.165 125.449 121.300 -0.027 0.000 2.394 32 W HA 0.318 4.978 4.660 0.000 0.000 0.312 32 W C -2.319 174.280 176.519 0.133 0.000 0.981 32 W CA -2.128 55.199 57.345 -0.029 0.000 1.519 32 W CB 0.877 30.170 29.460 -0.277 0.000 1.304 32 W HN 0.306 nan 8.180 nan 0.000 0.412 33 P HA 0.003 nan 4.420 nan 0.000 0.260 33 P C 1.032 178.485 177.300 0.254 0.000 1.172 33 P CA 1.897 65.115 63.100 0.197 0.000 0.760 33 P CB 0.571 32.346 31.700 0.125 0.000 0.773 34 G N 1.673 110.542 108.800 0.115 0.000 2.195 34 G HA2 -0.321 3.639 3.960 -0.000 0.000 0.246 34 G HA3 -0.321 3.639 3.960 -0.000 0.000 0.246 34 G C 0.404 175.151 174.900 -0.255 0.000 0.984 34 G CA 0.066 45.117 45.100 -0.082 0.000 0.633 34 G HN 0.508 nan 8.290 nan 0.000 0.525 35 Y N -0.553 119.832 120.300 0.141 0.000 2.846 35 Y HA 0.573 5.123 4.550 -0.000 0.000 0.258 35 Y C 1.282 177.233 175.900 0.086 0.000 1.077 35 Y CA 0.875 59.050 58.100 0.125 0.000 1.270 35 Y CB 0.868 39.412 38.460 0.139 0.000 1.476 35 Y HN 0.497 nan 8.280 nan 0.000 0.460 36 T N -0.402 114.335 114.554 0.306 0.000 2.907 36 T HA 0.674 5.024 4.350 -0.000 0.000 0.344 36 T C -1.582 173.236 174.700 0.197 0.000 1.675 36 T CA -0.276 61.942 62.100 0.197 0.000 1.076 36 T CB 0.619 69.595 68.868 0.180 0.000 1.483 36 T HN 0.329 nan 8.240 nan 0.000 0.487 37 A N 2.125 125.024 122.820 0.133 0.000 2.272 37 A HA 0.773 5.093 4.320 -0.000 0.000 0.275 37 A C 0.862 178.524 177.584 0.130 0.000 1.096 37 A CA 0.114 52.199 52.037 0.080 0.000 0.822 37 A CB 0.076 19.096 19.000 0.032 0.000 1.088 37 A HN 1.791 nan 8.150 nan 0.000 0.495 38 S N 0.813 116.538 115.700 0.042 0.000 2.563 38 S HA 0.216 4.686 4.470 -0.000 0.000 0.284 38 S C 0.389 175.040 174.600 0.086 0.000 1.331 38 S CA -0.060 58.162 58.200 0.037 0.000 1.047 38 S CB -0.068 63.098 63.200 -0.056 0.000 0.859 38 S HN 0.850 nan 8.310 nan 0.000 0.514 39 M N 2.145 121.764 119.600 0.031 0.000 2.243 39 M HA 0.142 4.622 4.480 -0.000 0.000 0.341 39 M C 0.133 176.353 176.300 -0.134 0.000 1.130 39 M CA -0.208 55.062 55.300 -0.049 0.000 1.162 39 M CB 0.681 32.961 32.600 -0.534 0.000 1.497 39 M HN 0.944 nan 8.290 nan 0.000 0.456 40 Q N 4.186 123.858 119.800 -0.212 0.000 2.256 40 Q HA 0.286 4.626 4.340 -0.000 0.000 0.254 40 Q C -0.960 174.802 176.000 -0.396 0.000 0.916 40 Q CA -0.549 55.023 55.803 -0.384 0.000 0.932 40 Q CB 0.942 29.294 28.738 -0.644 0.000 1.207 40 Q HN 0.731 nan 8.270 nan 0.000 0.426 41 R N 2.038 122.393 120.500 -0.241 0.000 2.538 41 R HA 0.105 4.445 4.340 -0.000 0.000 0.282 41 R C 0.872 177.107 176.300 -0.109 0.000 1.009 41 R CA 1.457 57.460 56.100 -0.161 0.000 1.063 41 R CB 0.172 30.405 30.300 -0.112 0.000 0.945 41 R HN 1.074 nan 8.270 nan 0.000 0.414 42 G N 1.137 109.929 108.800 -0.014 0.000 2.232 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.226 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.226 42 G C 0.071 175.064 174.900 0.155 0.000 0.996 42 G CA -0.340 44.814 45.100 0.090 0.000 0.626 42 G HN 0.738 nan 8.290 nan 0.000 0.509 43 H N 0.306 119.342 119.070 -0.057 0.000 2.671 43 H HA 0.561 5.117 4.556 -0.000 0.000 0.372 43 H C 0.600 175.697 175.328 -0.383 0.000 1.227 43 H CA -0.156 55.709 56.048 -0.307 0.000 1.426 43 H CB 0.498 30.181 29.762 -0.131 0.000 1.480 43 H HN 0.145 nan 8.280 nan 0.000 0.611 44 R N 2.069 122.100 120.500 -0.781 0.000 2.653 44 R HA 0.000 4.340 4.340 -0.000 0.000 0.269 44 R C -0.121 176.152 176.300 -0.045 0.000 1.603 44 R CA -0.357 55.528 56.100 -0.359 0.000 1.671 44 R CB 0.313 30.433 30.300 -0.299 0.000 1.300 44 R HN 0.666 nan 8.270 nan 0.000 0.668 45 W N 0.648 121.876 121.300 -0.120 0.000 2.350 45 W HA -0.116 4.544 4.660 -0.000 0.000 0.289 45 W C 0.888 177.458 176.519 0.085 0.000 1.215 45 W CA 0.501 57.874 57.345 0.047 0.000 1.236 45 W CB -0.107 29.386 29.460 0.054 0.000 1.130 45 W HN 0.224 nan 8.180 nan 0.000 0.541 46 M N 1.645 121.413 119.600 0.280 0.000 2.044 46 M HA 0.254 4.734 4.480 -0.000 0.000 0.333 46 M C -0.955 175.350 176.300 0.009 0.000 1.004 46 M CA -0.451 54.959 55.300 0.182 0.000 0.954 46 M CB 0.372 33.102 32.600 0.216 0.000 1.468 46 M HN -0.236 nan 8.290 nan 0.000 0.414 47 N N 5.851 124.574 118.700 0.038 0.000 2.469 47 N HA 0.355 5.095 4.740 -0.000 0.000 0.253 47 N C -1.496 173.999 175.510 -0.025 0.000 0.970 47 N CA -0.248 52.779 53.050 -0.038 0.000 0.940 47 N CB 0.675 39.210 38.487 0.081 0.000 1.128 47 N HN 0.829 nan 8.380 nan 0.000 0.503 48 I N 3.058 123.577 120.570 -0.084 0.000 2.269 48 I HA 0.107 4.277 4.170 -0.000 0.000 0.293 48 I C 0.620 176.751 176.117 0.024 0.000 1.106 48 I CA -0.508 60.776 61.300 -0.026 0.000 1.248 48 I CB 0.362 38.334 38.000 -0.047 0.000 1.444 48 I HN 0.178 nan 8.210 nan 0.000 0.497 49 E N 6.965 127.179 120.200 0.023 0.000 2.373 49 E HA 0.285 4.635 4.350 -0.000 0.000 0.267 49 E C -0.225 176.578 176.600 0.337 0.000 1.032 49 E CA -0.073 56.406 56.400 0.132 0.000 0.889 49 E CB 0.971 30.704 29.700 0.055 0.000 0.984 49 E HN 0.468 nan 8.360 nan 0.000 0.425 50 R N 2.067 122.812 120.500 0.408 0.000 2.534 50 R HA 0.519 4.859 4.340 -0.000 0.000 0.301 50 R C 0.067 176.513 176.300 0.243 0.000 0.961 50 R CA -0.693 55.669 56.100 0.438 0.000 0.871 50 R CB 2.320 32.856 30.300 0.394 0.000 1.170 50 R HN 0.272 nan 8.270 nan 0.000 0.446 51 R N 2.285 122.817 120.500 0.053 0.000 2.518 51 R HA 0.175 4.515 4.340 -0.000 0.000 0.296 51 R C -1.053 175.126 176.300 -0.202 0.000 1.080 51 R CA -0.373 55.608 56.100 -0.199 0.000 0.922 51 R CB 1.550 31.437 30.300 -0.689 0.000 1.184 51 R HN 0.665 nan 8.270 nan 0.000 0.445 52 E N 3.518 123.640 120.200 -0.129 0.000 2.301 52 E HA 0.299 4.649 4.350 -0.000 0.000 0.275 52 E C -0.461 176.080 176.600 -0.100 0.000 1.030 52 E CA -0.418 55.925 56.400 -0.096 0.000 0.852 52 E CB 1.488 31.162 29.700 -0.045 0.000 1.060 52 E HN 0.374 nan 8.360 nan 0.000 0.401 53 R N 0.788 121.254 120.500 -0.057 0.000 2.807 53 R HA 0.593 4.933 4.340 -0.000 0.000 0.276 53 R C 0.091 176.369 176.300 -0.036 0.000 0.979 53 R CA -0.385 55.676 56.100 -0.065 0.000 0.928 53 R CB 1.950 32.246 30.300 -0.007 0.000 1.191 53 R HN 0.783 nan 8.270 nan 0.000 0.471 54 G N 0.708 109.418 108.800 -0.151 0.000 2.698 54 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.233 54 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.233 54 G C -0.581 174.288 174.900 -0.051 0.000 1.352 54 G CA -0.124 44.901 45.100 -0.124 0.000 0.879 54 G HN 0.830 nan 8.290 nan 0.000 0.567 55 T N -3.276 111.258 114.554 -0.033 0.000 2.903 55 T HA 0.565 4.915 4.350 -0.000 0.000 0.299 55 T C -0.321 174.385 174.700 0.010 0.000 1.093 55 T CA -0.034 62.066 62.100 0.000 0.000 1.002 55 T CB 2.051 70.913 68.868 -0.010 0.000 1.127 55 T HN 1.726 nan 8.240 nan 0.000 0.488 56 Y N 4.100 124.369 120.300 -0.052 0.000 2.811 56 Y HA 0.266 4.816 4.550 -0.000 0.000 0.334 56 Y C -1.303 174.547 175.900 -0.083 0.000 1.247 56 Y CA -0.865 57.199 58.100 -0.060 0.000 1.526 56 Y CB 0.759 39.192 38.460 -0.045 0.000 1.284 56 Y HN 0.522 nan 8.280 nan 0.000 0.586 57 P HA 0.153 nan 4.420 nan 0.000 0.268 57 P C -0.388 176.616 177.300 -0.493 0.000 1.329 57 P CA 0.442 62.888 63.100 -1.089 0.000 0.899 57 P CB 0.423 31.352 31.700 -1.285 0.000 1.378 58 R N 1.009 121.309 120.500 -0.334 0.000 2.791 58 R HA 0.197 4.537 4.340 -0.000 0.000 0.357 58 R C 0.225 176.481 176.300 -0.074 0.000 1.173 58 R CA -0.294 55.664 56.100 -0.236 0.000 1.060 58 R CB -0.132 30.011 30.300 -0.262 0.000 1.406 58 R HN 0.384 nan 8.270 nan 0.000 0.580 59 N N 0.256 118.926 118.700 -0.050 0.000 2.413 59 N HA 0.248 4.988 4.740 -0.000 0.000 0.266 59 N C -0.509 175.013 175.510 0.020 0.000 1.238 59 N CA -0.622 52.455 53.050 0.045 0.000 0.972 59 N CB 0.755 39.262 38.487 0.033 0.000 1.210 59 N HN -0.031 nan 8.380 nan 0.000 0.547 60 D N -1.462 118.968 120.400 0.050 0.000 2.768 60 D HA 0.475 5.114 4.640 -0.000 0.000 0.327 60 D C -1.328 174.954 176.300 -0.030 0.000 1.302 60 D CA -0.643 53.350 54.000 -0.012 0.000 0.897 60 D CB 0.882 41.644 40.800 -0.063 0.000 1.420 60 D HN 0.649 nan 8.370 nan 0.000 0.494 61 I N -0.583 119.931 120.570 -0.094 0.000 2.841 61 I HA 0.475 4.645 4.170 -0.000 0.000 0.298 61 I C -1.903 174.014 176.117 -0.334 0.000 1.304 61 I CA -0.558 60.620 61.300 -0.203 0.000 1.019 61 I CB 1.894 39.769 38.000 -0.209 0.000 1.282 61 I HN 0.425 nan 8.210 nan 0.000 0.432 62 N N 4.396 122.838 118.700 -0.430 0.000 2.416 62 N HA 0.505 5.245 4.740 -0.000 0.000 0.276 62 N C -2.033 173.246 175.510 -0.386 0.000 1.261 62 N CA -0.424 52.403 53.050 -0.372 0.000 0.790 62 N CB 2.221 40.664 38.487 -0.073 0.000 1.554 62 N HN 0.399 nan 8.380 nan 0.000 0.481 63 Y N -0.312 120.096 120.300 0.179 0.000 2.536 63 Y HA 0.507 5.057 4.550 -0.000 0.000 0.347 63 Y C 0.275 176.110 175.900 -0.109 0.000 1.000 63 Y CA -0.956 57.214 58.100 0.116 0.000 1.051 63 Y CB 2.247 40.742 38.460 0.059 0.000 1.259 63 Y HN 0.181 nan 8.280 nan 0.000 0.468 64 R N 2.709 123.082 120.500 -0.211 0.000 2.472 64 R HA 0.429 4.769 4.340 -0.000 0.000 0.294 64 R C -3.229 172.977 176.300 -0.156 0.000 1.243 64 R CA -1.955 53.887 56.100 -0.431 0.000 1.023 64 R CB 1.183 30.741 30.300 -1.237 0.000 1.157 64 R HN 0.333 nan 8.270 nan 0.000 0.530 65 P HA 0.056 nan 4.420 nan 0.000 0.267 65 P C -1.091 176.311 177.300 0.171 0.000 1.209 65 P CA 0.322 63.480 63.100 0.096 0.000 0.763 65 P CB 1.024 32.790 31.700 0.110 0.000 0.816 66 T N 6.222 120.853 114.554 0.128 0.000 2.977 66 T HA 0.373 4.723 4.350 -0.000 0.000 0.346 66 T C -2.281 172.517 174.700 0.165 0.000 1.140 66 T CA -1.402 60.793 62.100 0.157 0.000 1.040 66 T CB 1.144 70.059 68.868 0.078 0.000 1.046 66 T HN 0.295 nan 8.240 nan 0.000 0.494 67 P HA 0.413 nan 4.420 nan 0.000 0.344 67 P C -0.116 177.261 177.300 0.129 0.000 1.282 67 P CA -0.691 62.521 63.100 0.186 0.000 0.769 67 P CB 0.967 32.790 31.700 0.204 0.000 1.561 68 C N 0.435 119.811 119.300 0.126 0.000 2.605 68 C HA 0.238 4.698 4.460 -0.000 0.000 0.404 68 C C 2.231 177.237 174.990 0.027 0.000 1.284 68 C CA -0.354 58.651 59.018 -0.022 0.000 2.199 68 C CB -1.147 26.438 27.740 -0.258 0.000 2.647 68 C HN 0.359 nan 8.230 nan 0.000 0.604 69 M N 1.998 121.498 119.600 -0.166 0.000 2.514 69 M HA 0.061 4.541 4.480 -0.000 0.000 0.258 69 M C 0.851 177.140 176.300 -0.019 0.000 1.119 69 M CA 0.782 55.976 55.300 -0.177 0.000 1.111 69 M CB -1.330 30.952 32.600 -0.531 0.000 1.390 69 M HN 0.919 nan 8.290 nan 0.000 0.475 70 H N -0.421 118.578 119.070 -0.118 0.000 2.557 70 H HA -0.142 4.414 4.556 -0.000 0.000 0.319 70 H C 0.385 175.665 175.328 -0.080 0.000 1.102 70 H CA 0.346 56.344 56.048 -0.083 0.000 1.126 70 H CB -2.223 27.503 29.762 -0.060 0.000 1.498 70 H HN 0.559 nan 8.280 nan 0.000 0.411 71 C N -1.310 117.973 119.300 -0.028 0.000 2.679 71 C HA 0.025 4.485 4.460 -0.000 0.000 0.417 71 C C 2.135 177.137 174.990 0.021 0.000 1.302 71 C CA -0.419 58.595 59.018 -0.008 0.000 1.973 71 C CB 0.745 28.488 27.740 0.006 0.000 2.715 71 C HN 0.680 nan 8.230 nan 0.000 0.628 72 E N 0.799 121.020 120.200 0.034 0.000 2.204 72 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 72 E C 0.883 177.509 176.600 0.043 0.000 0.990 72 E CA 1.044 57.470 56.400 0.044 0.000 0.821 72 E CB -0.051 29.689 29.700 0.066 0.000 0.750 72 E HN 0.808 nan 8.360 nan 0.000 0.477 73 N N 0.256 118.983 118.700 0.046 0.000 2.918 73 N HA 0.260 5.000 4.740 -0.000 0.000 0.270 73 N C -1.325 174.211 175.510 0.043 0.000 1.536 73 N CA -0.361 52.715 53.050 0.043 0.000 0.877 73 N CB 0.648 39.163 38.487 0.048 0.000 1.190 73 N HN -0.056 nan 8.380 nan 0.000 0.492 74 A N 2.559 125.398 122.820 0.031 0.000 2.444 74 A HA 0.269 4.589 4.320 -0.000 0.000 0.273 74 A C -1.522 176.075 177.584 0.022 0.000 1.136 74 A CA -1.035 51.016 52.037 0.024 0.000 0.799 74 A CB 0.418 19.416 19.000 -0.005 0.000 1.081 74 A HN 0.467 nan 8.150 nan 0.000 0.509 75 P HA -0.162 nan 4.420 nan 0.000 0.215 75 P C 1.486 178.789 177.300 0.005 0.000 1.157 75 P CA 1.906 65.015 63.100 0.016 0.000 0.868 75 P CB -0.134 31.574 31.700 0.014 0.000 0.788 76 C N -2.947 116.352 119.300 -0.001 0.000 2.437 76 C HA 0.058 4.518 4.460 -0.000 0.000 0.283 76 C C 2.513 177.499 174.990 -0.006 0.000 1.424 76 C CA -0.185 58.827 59.018 -0.010 0.000 1.782 76 C CB -1.809 25.916 27.740 -0.025 0.000 1.833 76 C HN 0.054 nan 8.230 nan 0.000 0.532 77 V N 1.770 121.682 119.914 -0.002 0.000 2.407 77 V HA -0.027 4.093 4.120 -0.000 0.000 0.245 77 V C 3.050 179.157 176.094 0.020 0.000 1.041 77 V CA 2.026 64.334 62.300 0.012 0.000 1.040 77 V CB -1.123 30.710 31.823 0.016 0.000 0.671 77 V HN 0.591 nan 8.190 nan 0.000 0.455 78 A N -0.287 122.543 122.820 0.016 0.000 1.933 78 A HA -0.158 4.162 4.320 -0.000 0.000 0.218 78 A C 1.905 179.496 177.584 0.012 0.000 1.175 78 A CA 1.499 53.545 52.037 0.016 0.000 0.628 78 A CB -0.204 18.805 19.000 0.014 0.000 0.814 78 A HN 0.531 nan 8.150 nan 0.000 0.444 79 K N -0.812 119.592 120.400 0.008 0.000 2.726 79 K HA 0.215 4.535 4.320 -0.000 0.000 0.209 79 K C 0.879 177.482 176.600 0.006 0.000 1.082 79 K CA 0.418 56.708 56.287 0.004 0.000 1.081 79 K CB 0.577 33.075 32.500 -0.002 0.000 0.830 79 K HN 0.341 nan 8.250 nan 0.000 0.470 80 G N 1.104 109.911 108.800 0.013 0.000 3.126 80 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.224 80 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.224 80 G C 0.595 175.510 174.900 0.025 0.000 1.142 80 G CA -0.258 44.853 45.100 0.018 0.000 0.759 80 G HN 0.397 nan 8.290 nan 0.000 0.550 81 N N 0.096 118.809 118.700 0.022 0.000 2.716 81 N HA -0.236 4.504 4.740 -0.000 0.000 0.250 81 N C 1.461 176.988 175.510 0.028 0.000 1.033 81 N CA 1.558 54.621 53.050 0.021 0.000 0.727 81 N CB -1.298 37.199 38.487 0.017 0.000 0.950 81 N HN 1.078 nan 8.380 nan 0.000 0.541 82 G N -2.123 106.699 108.800 0.037 0.000 2.176 82 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.253 82 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.253 82 G C 0.930 175.868 174.900 0.064 0.000 0.979 82 G CA 1.023 46.150 45.100 0.046 0.000 0.641 82 G HN 1.141 nan 8.290 nan 0.000 0.530 83 A N -0.868 121.989 122.820 0.061 0.000 2.169 83 A HA 0.635 4.955 4.320 -0.000 0.000 0.212 83 A C 0.945 178.582 177.584 0.087 0.000 1.153 83 A CA 1.612 53.690 52.037 0.068 0.000 0.756 83 A CB 0.335 19.367 19.000 0.053 0.000 0.813 83 A HN 1.146 nan 8.150 nan 0.000 0.471 84 V N -0.014 119.954 119.914 0.089 0.000 2.760 84 V HA 0.537 4.657 4.120 -0.000 0.000 0.309 84 V C -0.810 175.361 176.094 0.129 0.000 1.077 84 V CA -0.852 61.482 62.300 0.057 0.000 0.910 84 V CB 1.378 33.190 31.823 -0.019 0.000 1.008 84 V HN 0.454 nan 8.190 nan 0.000 0.424 85 Y N 1.080 121.374 120.300 -0.010 0.000 2.634 85 Y HA 0.820 5.370 4.550 -0.000 0.000 0.340 85 Y C -0.550 175.357 175.900 0.011 0.000 1.058 85 Y CA -1.396 56.704 58.100 -0.001 0.000 1.081 85 Y CB 1.761 40.218 38.460 -0.004 0.000 1.295 85 Y HN 0.590 nan 8.280 nan 0.000 0.487 86 Q N 2.289 122.176 119.800 0.145 0.000 2.330 86 Q HA 0.492 4.832 4.340 -0.000 0.000 0.269 86 Q C -1.172 174.923 176.000 0.159 0.000 1.022 86 Q CA -0.904 54.939 55.803 0.067 0.000 0.796 86 Q CB 1.477 30.248 28.738 0.056 0.000 1.271 86 Q HN 0.895 nan 8.270 nan 0.000 0.450 87 R N 2.377 122.955 120.500 0.131 0.000 2.543 87 R HA 0.175 4.515 4.340 -0.000 0.000 0.268 87 R C 0.533 176.891 176.300 0.096 0.000 1.067 87 R CA -0.515 55.681 56.100 0.160 0.000 1.142 87 R CB 0.689 31.093 30.300 0.173 0.000 1.110 87 R HN 0.737 nan 8.270 nan 0.000 0.549 88 E N 1.101 121.349 120.200 0.080 0.000 2.118 88 E HA -0.209 4.141 4.350 -0.000 0.000 0.195 88 E C 0.814 177.422 176.600 0.013 0.000 0.992 88 E CA 1.692 58.117 56.400 0.042 0.000 0.804 88 E CB -0.009 29.710 29.700 0.033 0.000 0.741 88 E HN 0.604 nan 8.360 nan 0.000 0.458 89 D N -1.096 119.317 120.400 0.021 0.000 2.363 89 D HA -0.015 4.625 4.640 -0.000 0.000 0.226 89 D C 1.257 177.540 176.300 -0.027 0.000 1.020 89 D CA 0.863 54.838 54.000 -0.042 0.000 0.892 89 D CB 0.150 40.944 40.800 -0.011 0.000 0.900 89 D HN 0.251 nan 8.370 nan 0.000 0.531 90 G N 0.086 108.888 108.800 0.004 0.000 2.241 90 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.244 90 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.244 90 G C 0.268 175.196 174.900 0.046 0.000 0.998 90 G CA 0.019 45.109 45.100 -0.017 0.000 0.621 90 G HN 0.435 nan 8.290 nan 0.000 0.519 91 I N 1.909 122.533 120.570 0.091 0.000 2.598 91 I HA 0.271 4.441 4.170 -0.000 0.000 0.284 91 I C 0.684 176.890 176.117 0.149 0.000 1.140 91 I CA -0.171 61.204 61.300 0.125 0.000 1.420 91 I CB 1.157 39.204 38.000 0.078 0.000 1.387 91 I HN -0.080 nan 8.210 nan 0.000 0.553 92 V N 8.333 128.434 119.914 0.312 0.000 2.407 92 V HA 0.398 4.518 4.120 -0.000 0.000 0.278 92 V C 0.114 176.097 176.094 -0.186 0.000 1.037 92 V CA -0.395 61.875 62.300 -0.050 0.000 0.900 92 V CB 1.262 32.996 31.823 -0.148 0.000 0.983 92 V HN 0.461 nan 8.190 nan 0.000 0.459 93 L N 5.702 126.649 121.223 -0.459 0.000 2.408 93 L HA 0.603 4.943 4.340 -0.000 0.000 0.268 93 L C -0.435 176.149 176.870 -0.478 0.000 0.986 93 L CA -0.591 53.958 54.840 -0.485 0.000 0.820 93 L CB 2.405 44.132 42.059 -0.553 0.000 1.303 93 L HN 0.450 nan 8.230 nan 0.000 0.411 94 I N 1.769 122.198 120.570 -0.235 0.000 2.519 94 I HA 0.069 4.239 4.170 -0.000 0.000 0.287 94 I C 0.269 176.391 176.117 0.009 0.000 1.047 94 I CA -0.058 61.178 61.300 -0.106 0.000 1.381 94 I CB 0.863 38.800 38.000 -0.106 0.000 1.417 94 I HN 0.574 nan 8.210 nan 0.000 0.540 95 D N 8.166 128.634 120.400 0.113 0.000 2.336 95 D HA 0.140 4.780 4.640 -0.000 0.000 0.249 95 D C -1.748 174.591 176.300 0.066 0.000 1.213 95 D CA -1.847 52.247 54.000 0.155 0.000 0.870 95 D CB 1.696 42.584 40.800 0.147 0.000 1.076 95 D HN 0.195 nan 8.370 nan 0.000 0.483 96 P HA -0.154 nan 4.420 nan 0.000 0.217 96 P C 0.832 178.143 177.300 0.020 0.000 1.148 96 P CA 1.128 64.245 63.100 0.028 0.000 0.834 96 P CB 0.499 32.226 31.700 0.045 0.000 0.783 97 E N -0.767 119.448 120.200 0.025 0.000 2.099 97 E HA 0.019 4.369 4.350 -0.000 0.000 0.191 97 E C 1.859 178.475 176.600 0.026 0.000 0.962 97 E CA 0.709 57.120 56.400 0.019 0.000 0.826 97 E CB -0.480 29.227 29.700 0.013 0.000 0.788 97 E HN 0.285 nan 8.360 nan 0.000 0.461 98 K N 1.112 121.531 120.400 0.031 0.000 2.103 98 K HA -0.048 4.272 4.320 -0.000 0.000 0.207 98 K C 2.006 178.636 176.600 0.049 0.000 1.048 98 K CA 1.188 57.497 56.287 0.036 0.000 0.930 98 K CB -0.084 32.439 32.500 0.038 0.000 0.716 98 K HN 0.012 nan 8.250 nan 0.000 0.444 99 A N 1.657 124.508 122.820 0.053 0.000 2.119 99 A HA -0.060 4.260 4.320 -0.000 0.000 0.217 99 A C 0.415 178.057 177.584 0.098 0.000 1.153 99 A CA 0.471 52.551 52.037 0.070 0.000 0.692 99 A CB -0.145 18.888 19.000 0.055 0.000 0.799 99 A HN 0.161 nan 8.150 nan 0.000 0.458 100 K N -0.615 119.825 120.400 0.066 0.000 2.524 100 K HA 0.259 4.579 4.320 -0.000 0.000 0.279 100 K C 1.114 177.806 176.600 0.154 0.000 0.993 100 K CA 0.730 57.061 56.287 0.075 0.000 1.030 100 K CB -0.022 32.500 32.500 0.037 0.000 0.891 100 K HN 0.619 nan 8.250 nan 0.000 0.488 101 G N 2.508 111.473 108.800 0.276 0.000 2.148 101 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.254 101 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.254 101 G C -0.241 174.817 174.900 0.263 0.000 0.981 101 G CA 0.216 45.502 45.100 0.311 0.000 0.670 101 G HN 0.583 nan 8.290 nan 0.000 0.528 102 K N 0.083 120.684 120.400 0.335 0.000 2.679 102 K HA 0.310 4.630 4.320 -0.000 0.000 0.188 102 K C 1.265 177.914 176.600 0.083 0.000 1.055 102 K CA -0.576 55.799 56.287 0.146 0.000 1.006 102 K CB 0.768 33.337 32.500 0.115 0.000 1.317 102 K HN 0.166 nan 8.250 nan 0.000 0.584 103 K N 0.944 121.140 120.400 -0.340 0.000 2.218 103 K HA -0.219 4.101 4.320 -0.000 0.000 0.205 103 K C 0.906 177.377 176.600 -0.214 0.000 1.046 103 K CA 1.567 57.488 56.287 -0.609 0.000 0.933 103 K CB 0.129 32.041 32.500 -0.981 0.000 0.728 103 K HN 0.339 nan 8.250 nan 0.000 0.454 104 E N 1.234 121.348 120.200 -0.144 0.000 2.171 104 E HA -0.195 4.155 4.350 -0.000 0.000 0.197 104 E C 1.783 178.358 176.600 -0.043 0.000 0.997 104 E CA 0.883 57.232 56.400 -0.085 0.000 0.810 104 E CB -0.344 29.320 29.700 -0.059 0.000 0.738 104 E HN 0.239 nan 8.360 nan 0.000 0.467 105 L N 0.380 121.602 121.223 -0.001 0.000 2.089 105 L HA -0.248 4.092 4.340 -0.000 0.000 0.213 105 L C 2.238 179.104 176.870 -0.008 0.000 1.079 105 L CA 1.115 55.963 54.840 0.013 0.000 0.758 105 L CB -0.438 41.654 42.059 0.055 0.000 0.891 105 L HN 0.260 nan 8.230 nan 0.000 0.433 106 L N -0.633 120.585 121.223 -0.009 0.000 2.081 106 L HA -0.278 4.062 4.340 -0.000 0.000 0.212 106 L C 1.875 178.707 176.870 -0.062 0.000 1.080 106 L CA 1.351 56.166 54.840 -0.043 0.000 0.754 106 L CB -0.827 41.200 42.059 -0.053 0.000 0.893 106 L HN 0.385 nan 8.230 nan 0.000 0.433 107 D N -0.512 119.852 120.400 -0.060 0.000 2.371 107 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 107 D C 1.972 178.243 176.300 -0.049 0.000 0.986 107 D CA 1.496 55.460 54.000 -0.060 0.000 0.899 107 D CB 0.056 40.819 40.800 -0.061 0.000 0.902 107 D HN 0.465 nan 8.370 nan 0.000 0.530 108 T N -2.481 112.050 114.554 -0.039 0.000 3.129 108 T HA 0.037 4.387 4.350 -0.000 0.000 0.251 108 T C 0.917 175.601 174.700 -0.026 0.000 1.117 108 T CA -0.346 61.736 62.100 -0.029 0.000 1.034 108 T CB -0.363 68.493 68.868 -0.019 0.000 0.968 108 T HN -0.034 nan 8.240 nan 0.000 0.526 109 C N 3.173 122.453 119.300 -0.033 0.000 2.239 109 C HA 0.531 4.991 4.460 -0.000 0.000 0.325 109 C C -1.162 173.798 174.990 -0.051 0.000 1.231 109 C CA -1.605 57.406 59.018 -0.013 0.000 1.652 109 C CB 0.952 28.687 27.740 -0.009 0.000 2.284 109 C HN 0.379 nan 8.230 nan 0.000 0.499 110 P HA 0.005 nan 4.420 nan 0.000 0.229 110 P C 0.308 177.399 177.300 -0.347 0.000 1.160 110 P CA 1.109 64.052 63.100 -0.261 0.000 0.777 110 P CB 0.053 31.522 31.700 -0.385 0.000 0.814 111 Y N -1.239 119.040 120.300 -0.035 0.000 2.510 111 Y HA 0.294 4.844 4.550 -0.000 0.000 0.273 111 Y C 1.871 177.746 175.900 -0.042 0.000 1.119 111 Y CA 0.500 58.585 58.100 -0.026 0.000 1.286 111 Y CB -0.634 37.818 38.460 -0.013 0.000 1.061 111 Y HN -0.071 nan 8.280 nan 0.000 0.542 112 G N 0.843 109.665 108.800 0.037 0.000 2.249 112 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.273 112 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.273 112 G C 0.840 175.675 174.900 -0.107 0.000 1.036 112 G CA 0.619 45.680 45.100 -0.066 0.000 0.824 112 G HN 0.560 nan 8.290 nan 0.000 0.504 113 V N -3.265 116.637 119.914 -0.020 0.000 3.623 113 V HA 0.538 4.658 4.120 -0.000 0.000 0.271 113 V C 1.355 177.432 176.094 -0.028 0.000 1.248 113 V CA 0.991 63.312 62.300 0.036 0.000 1.156 113 V CB -0.229 31.631 31.823 0.063 0.000 0.870 113 V HN 0.438 nan 8.190 nan 0.000 0.453 114 M N 0.803 120.288 119.600 -0.191 0.000 2.314 114 M HA 0.552 5.032 4.480 -0.000 0.000 0.342 114 M C -1.223 174.842 176.300 -0.392 0.000 1.171 114 M CA -0.271 54.922 55.300 -0.178 0.000 1.098 114 M CB 1.494 34.020 32.600 -0.122 0.000 1.559 114 M HN 0.205 nan 8.290 nan 0.000 0.459 115 Y N 0.600 120.808 120.300 -0.154 0.000 2.442 115 Y HA 0.283 4.833 4.550 -0.000 0.000 0.344 115 Y C -0.887 174.944 175.900 -0.115 0.000 0.976 115 Y CA -0.905 57.027 58.100 -0.281 0.000 1.040 115 Y CB 1.346 39.307 38.460 -0.832 0.000 1.228 115 Y HN 0.640 nan 8.280 nan 0.000 0.451 116 W N 5.712 127.012 121.300 0.000 0.000 2.345 116 W HA 0.184 4.844 4.660 -0.000 0.000 0.308 116 W C -0.677 176.069 176.519 0.378 0.000 1.273 116 W CA -0.195 57.236 57.345 0.142 0.000 1.243 116 W CB 0.951 30.469 29.460 0.096 0.000 1.260 116 W HN 0.556 nan 8.180 nan 0.000 0.509 117 N N 5.017 123.532 118.700 -0.308 0.000 2.439 117 N HA -0.034 4.706 4.740 -0.000 0.000 0.249 117 N C 0.929 176.111 175.510 -0.547 0.000 1.003 117 N CA 0.184 53.119 53.050 -0.192 0.000 0.942 117 N CB 1.040 39.462 38.487 -0.109 0.000 1.115 117 N HN 0.469 nan 8.380 nan 0.000 0.505 118 E N 2.696 122.776 120.200 -0.200 0.000 2.023 118 E HA -0.236 4.114 4.350 -0.000 0.000 0.196 118 E C 1.029 177.586 176.600 -0.071 0.000 1.003 118 E CA 1.246 57.617 56.400 -0.047 0.000 0.809 118 E CB -0.020 29.736 29.700 0.094 0.000 0.755 118 E HN 0.777 nan 8.360 nan 0.000 0.449 119 E N 0.300 120.456 120.200 -0.072 0.000 2.160 119 E HA -0.183 4.167 4.350 -0.000 0.000 0.195 119 E C 1.344 177.896 176.600 -0.080 0.000 0.991 119 E CA 0.968 57.334 56.400 -0.057 0.000 0.810 119 E CB 0.247 29.914 29.700 -0.055 0.000 0.742 119 E HN 0.105 nan 8.360 nan 0.000 0.466 120 E N 0.258 120.372 120.200 -0.142 0.000 2.452 120 E HA 0.023 4.373 4.350 -0.000 0.000 0.197 120 E C -0.120 176.348 176.600 -0.221 0.000 1.022 120 E CA -0.031 56.281 56.400 -0.147 0.000 0.890 120 E CB 0.221 29.840 29.700 -0.134 0.000 0.918 120 E HN 0.234 nan 8.360 nan 0.000 0.496 121 N N 0.811 119.297 118.700 -0.355 0.000 2.667 121 N HA -0.176 4.564 4.740 -0.000 0.000 0.263 121 N C -0.856 174.245 175.510 -0.681 0.000 1.038 121 N CA 0.743 53.536 53.050 -0.427 0.000 0.749 121 N CB -1.017 37.500 38.487 0.050 0.000 0.892 121 N HN 0.080 nan 8.380 nan 0.000 0.546 122 V N -0.850 118.328 119.914 -1.226 0.000 3.098 122 V HA 0.692 4.812 4.120 -0.000 0.000 0.294 122 V C -0.940 174.841 176.094 -0.522 0.000 1.351 122 V CA -0.373 61.545 62.300 -0.637 0.000 0.999 122 V CB 2.072 33.755 31.823 -0.234 0.000 1.104 122 V HN 0.434 nan 8.190 nan 0.000 0.438 123 A N 4.660 127.458 122.820 -0.038 0.000 2.388 123 A HA 0.791 5.111 4.320 -0.000 0.000 0.257 123 A C -0.260 177.296 177.584 -0.045 0.000 1.095 123 A CA -0.097 51.996 52.037 0.093 0.000 0.791 123 A CB 0.551 19.650 19.000 0.165 0.000 1.029 123 A HN 0.874 nan 8.150 nan 0.000 0.489 124 Q N 0.096 119.857 119.800 -0.064 0.000 2.456 124 Q HA 0.646 4.986 4.340 -0.000 0.000 0.283 124 Q C -1.088 174.597 176.000 -0.525 0.000 1.084 124 Q CA -0.944 54.702 55.803 -0.261 0.000 0.801 124 Q CB 2.718 31.447 28.738 -0.015 0.000 1.434 124 Q HN 0.876 nan 8.270 nan 0.000 0.419 125 K N -1.857 117.879 120.400 -1.107 0.000 2.886 125 K HA 0.307 4.627 4.320 -0.000 0.000 0.291 125 K C -1.366 174.605 176.600 -1.049 0.000 1.057 125 K CA -0.796 54.853 56.287 -1.063 0.000 0.797 125 K CB -0.035 32.224 32.500 -0.402 0.000 1.490 125 K HN 0.592 nan 8.250 nan 0.000 0.365 126 C N 2.049 121.118 119.300 -0.386 0.000 2.437 126 C HA 0.178 4.638 4.460 -0.000 0.000 0.399 126 C C 1.531 176.498 174.990 -0.038 0.000 1.478 126 C CA 1.191 60.184 59.018 -0.042 0.000 1.538 126 C CB -1.061 26.755 27.740 0.126 0.000 2.506 126 C HN 0.752 nan 8.230 nan 0.000 0.603 127 T N 2.422 117.011 114.554 0.059 0.000 3.044 127 T HA 0.132 4.482 4.350 -0.000 0.000 0.260 127 T C 0.910 175.688 174.700 0.129 0.000 1.019 127 T CA 0.313 62.483 62.100 0.117 0.000 0.921 127 T CB -0.268 68.653 68.868 0.088 0.000 1.053 127 T HN 0.986 nan 8.240 nan 0.000 0.533 128 M N 1.288 120.938 119.600 0.082 0.000 2.461 128 M HA -0.236 4.244 4.480 -0.000 0.000 0.203 128 M C 0.056 176.237 176.300 -0.198 0.000 0.428 128 M CA 0.386 55.613 55.300 -0.121 0.000 0.509 128 M CB -2.231 30.152 32.600 -0.363 0.000 1.851 128 M HN 0.664 nan 8.290 nan 0.000 0.834 129 C N -0.844 118.397 119.300 -0.100 0.000 3.447 129 C HA -0.180 4.280 4.460 -0.000 0.000 0.270 129 C C 2.027 176.736 174.990 -0.468 0.000 1.417 129 C CA 0.511 59.350 59.018 -0.298 0.000 2.101 129 C CB -3.115 24.275 27.740 -0.582 0.000 1.375 129 C HN 0.929 nan 8.230 nan 0.000 0.564 130 A N 1.067 123.773 122.820 -0.190 0.000 2.024 130 A HA -0.205 4.115 4.320 -0.000 0.000 0.220 130 A C 2.086 179.480 177.584 -0.316 0.000 1.164 130 A CA 1.981 53.959 52.037 -0.098 0.000 0.643 130 A CB -0.582 18.572 19.000 0.256 0.000 0.806 130 A HN 1.028 nan 8.150 nan 0.000 0.451 131 H N -0.784 117.739 119.070 -0.913 0.000 2.423 131 H HA 0.036 4.592 4.556 -0.000 0.000 0.297 131 H C 1.780 176.688 175.328 -0.699 0.000 1.075 131 H CA 1.414 56.731 56.048 -1.220 0.000 1.342 131 H CB -0.704 28.125 29.762 -1.556 0.000 1.395 131 H HN 0.464 nan 8.280 nan 0.000 0.530 132 L N 0.383 120.824 121.223 -1.303 0.000 2.127 132 L HA -0.011 4.329 4.340 -0.000 0.000 0.203 132 L C 2.822 179.436 176.870 -0.427 0.000 1.080 132 L CA 0.399 54.633 54.840 -1.009 0.000 0.768 132 L CB -0.211 40.973 42.059 -1.459 0.000 0.924 132 L HN 0.139 nan 8.230 nan 0.000 0.444 133 L N -0.362 120.645 121.223 -0.359 0.000 2.275 133 L HA -0.161 4.179 4.340 -0.000 0.000 0.215 133 L C 1.358 178.237 176.870 0.014 0.000 1.119 133 L CA 0.742 55.512 54.840 -0.117 0.000 0.790 133 L CB -0.454 41.478 42.059 -0.211 0.000 0.919 133 L HN 0.289 nan 8.230 nan 0.000 0.443 134 D N -0.912 119.475 120.400 -0.021 0.000 2.340 134 D HA -0.006 4.634 4.640 -0.000 0.000 0.220 134 D C 0.307 176.640 176.300 0.056 0.000 1.039 134 D CA 0.552 54.599 54.000 0.078 0.000 0.866 134 D CB 0.158 41.058 40.800 0.166 0.000 0.913 134 D HN 0.134 nan 8.370 nan 0.000 0.523 135 D N 0.841 121.244 120.400 0.006 0.000 2.381 135 D HA 0.055 4.695 4.640 -0.000 0.000 0.235 135 D C 1.091 177.433 176.300 0.071 0.000 1.068 135 D CA -0.304 53.715 54.000 0.031 0.000 0.832 135 D CB 1.404 42.195 40.800 -0.014 0.000 1.101 135 D HN -0.278 nan 8.370 nan 0.000 0.515 136 E N 1.620 121.860 120.200 0.066 0.000 2.118 136 E HA -0.117 4.233 4.350 -0.000 0.000 0.195 136 E C 1.578 178.209 176.600 0.051 0.000 0.992 136 E CA 0.751 57.185 56.400 0.056 0.000 0.804 136 E CB 0.135 29.861 29.700 0.044 0.000 0.741 136 E HN 0.429 nan 8.360 nan 0.000 0.458 137 S N 0.254 115.993 115.700 0.065 0.000 2.400 137 S HA -0.160 4.310 4.470 -0.000 0.000 0.232 137 S C 0.707 175.365 174.600 0.097 0.000 1.025 137 S CA 0.374 58.614 58.200 0.067 0.000 0.993 137 S CB -0.316 62.930 63.200 0.077 0.000 0.808 137 S HN 0.459 nan 8.310 nan 0.000 0.478 138 W N 3.010 124.244 121.300 -0.109 0.000 2.598 138 W HA 0.340 4.999 4.660 -0.000 0.000 0.396 138 W C 1.148 177.580 176.519 -0.144 0.000 1.142 138 W CA -0.558 56.689 57.345 -0.164 0.000 1.568 138 W CB -0.122 29.195 29.460 -0.237 0.000 1.637 138 W HN 0.265 nan 8.180 nan 0.000 0.417 139 A N 6.908 129.469 122.820 -0.433 0.000 1.892 139 A HA -0.223 4.097 4.320 -0.000 0.000 0.218 139 A C -0.333 176.907 177.584 -0.573 0.000 1.188 139 A CA 1.692 53.478 52.037 -0.419 0.000 0.631 139 A CB -1.782 17.020 19.000 -0.331 0.000 0.822 139 A HN 0.488 nan 8.150 nan 0.000 0.447 140 P HA -0.142 nan 4.420 nan 0.000 0.217 140 P C -0.049 176.973 177.300 -0.463 0.000 1.148 140 P CA 1.354 63.958 63.100 -0.826 0.000 0.828 140 P CB -0.185 30.664 31.700 -1.419 0.000 0.783 141 K N -1.180 118.939 120.400 -0.469 0.000 3.148 141 K HA -0.184 4.136 4.320 -0.000 0.000 0.267 141 K C 0.190 176.827 176.600 0.061 0.000 0.996 141 K CA 0.620 56.891 56.287 -0.026 0.000 0.737 141 K CB -2.044 30.471 32.500 0.025 0.000 1.308 141 K HN 0.409 nan 8.250 nan 0.000 0.470 142 M N -4.081 115.512 119.600 -0.012 0.000 2.603 142 M HA 0.526 5.006 4.480 -0.000 0.000 0.275 142 M C -3.082 172.996 176.300 -0.370 0.000 1.226 142 M CA -2.416 52.664 55.300 -0.368 0.000 0.870 142 M CB 2.077 34.570 32.600 -0.179 0.000 1.716 142 M HN -0.329 nan 8.290 nan 0.000 0.482 143 P HA 0.181 nan 4.420 nan 0.000 0.271 143 P C 0.069 177.196 177.300 -0.288 0.000 1.238 143 P CA -0.324 62.459 63.100 -0.527 0.000 0.794 143 P CB 0.465 31.812 31.700 -0.587 0.000 0.959 144 R N 0.433 120.779 120.500 -0.257 0.000 2.092 144 R HA -0.073 4.267 4.340 -0.000 0.000 0.231 144 R C 2.020 178.235 176.300 -0.142 0.000 1.119 144 R CA 1.407 57.423 56.100 -0.141 0.000 0.970 144 R CB -1.834 28.351 30.300 -0.191 0.000 0.864 144 R HN 0.585 nan 8.270 nan 0.000 0.440 145 C N 0.380 119.533 119.300 -0.245 0.000 2.436 145 C HA 0.012 4.472 4.460 -0.000 0.000 0.277 145 C C 2.847 177.484 174.990 -0.587 0.000 1.241 145 C CA 0.440 59.251 59.018 -0.346 0.000 1.721 145 C CB -1.432 26.042 27.740 -0.444 0.000 2.043 145 C HN 0.462 nan 8.230 nan 0.000 0.472 146 A N 0.106 122.417 122.820 -0.848 0.000 1.917 146 A HA -0.289 4.031 4.320 -0.000 0.000 0.219 146 A C 2.250 179.709 177.584 -0.207 0.000 1.182 146 A CA 2.182 53.818 52.037 -0.668 0.000 0.633 146 A CB -1.249 17.505 19.000 -0.410 0.000 0.819 146 A HN 0.856 nan 8.150 nan 0.000 0.448 147 H N -0.906 118.034 119.070 -0.217 0.000 2.428 147 H HA -0.039 4.517 4.556 -0.000 0.000 0.296 147 H C 1.496 176.768 175.328 -0.093 0.000 1.062 147 H CA 1.424 57.408 56.048 -0.106 0.000 1.350 147 H CB 0.102 29.867 29.762 0.005 0.000 1.403 147 H HN 0.439 nan 8.280 nan 0.000 0.533 148 N N 0.109 118.739 118.700 -0.116 0.000 2.457 148 N HA -0.052 4.688 4.740 -0.000 0.000 0.180 148 N C 0.358 175.786 175.510 -0.136 0.000 1.050 148 N CA 0.060 53.031 53.050 -0.132 0.000 0.906 148 N CB -0.249 38.202 38.487 -0.060 0.000 0.968 148 N HN 0.148 nan 8.380 nan 0.000 0.445 149 C N -0.061 119.175 119.300 -0.106 0.000 2.597 149 C HA 0.240 4.700 4.460 -0.000 0.000 0.412 149 C C 1.818 176.685 174.990 -0.205 0.000 1.348 149 C CA 0.211 59.196 59.018 -0.056 0.000 1.769 149 C CB -0.231 27.558 27.740 0.082 0.000 2.641 149 C HN 0.562 nan 8.230 nan 0.000 0.612 150 G N 1.696 110.382 108.800 -0.190 0.000 3.441 150 G HA2 0.149 4.109 3.960 -0.000 0.000 0.263 150 G HA3 0.149 4.109 3.960 -0.000 0.000 0.263 150 G C 0.808 175.539 174.900 -0.280 0.000 1.014 150 G CA 0.082 45.016 45.100 -0.277 0.000 0.833 150 G HN 0.691 nan 8.290 nan 0.000 0.514 151 S N 0.496 116.085 115.700 -0.185 0.000 2.650 151 S HA 0.245 4.714 4.470 -0.000 0.000 0.240 151 S C 0.359 175.093 174.600 0.224 0.000 1.007 151 S CA -0.671 57.565 58.200 0.060 0.000 0.984 151 S CB -0.136 63.115 63.200 0.085 0.000 0.910 151 S HN 0.368 nan 8.310 nan 0.000 0.509 152 F N 0.124 120.113 119.950 0.065 0.000 3.067 152 F HA -0.229 4.298 4.527 -0.000 0.000 0.279 152 F C 1.122 176.956 175.800 0.057 0.000 0.945 152 F CA -0.146 57.896 58.000 0.070 0.000 0.948 152 F CB -2.404 36.625 39.000 0.048 0.000 0.898 152 F HN 0.096 nan 8.300 nan 0.000 0.746 153 V N -1.993 117.995 119.914 0.124 0.000 2.535 153 V HA -0.122 3.998 4.120 -0.000 0.000 0.246 153 V C 1.068 177.100 176.094 -0.103 0.000 1.045 153 V CA 1.269 63.545 62.300 -0.040 0.000 1.058 153 V CB -0.239 31.442 31.823 -0.236 0.000 0.689 153 V HN 0.319 nan 8.190 nan 0.000 0.461 154 Y N 0.128 120.476 120.300 0.079 0.000 2.320 154 Y HA 0.560 5.110 4.550 -0.000 0.000 0.324 154 Y C 0.348 176.320 175.900 0.120 0.000 1.190 154 Y CA -0.657 57.497 58.100 0.090 0.000 1.215 154 Y CB 0.820 39.327 38.460 0.077 0.000 1.221 154 Y HN 0.069 nan 8.280 nan 0.000 0.486 155 E N 2.518 122.906 120.200 0.313 0.000 2.316 155 E HA 0.257 4.607 4.350 -0.000 0.000 0.254 155 E C -2.029 174.750 176.600 0.300 0.000 0.902 155 E CA -0.559 55.986 56.400 0.242 0.000 0.801 155 E CB 0.763 30.551 29.700 0.148 0.000 1.270 155 E HN 0.492 nan 8.360 nan 0.000 0.414 156 F N 5.562 125.595 119.950 0.139 0.000 2.404 156 F HA 0.473 5.000 4.527 0.000 0.000 0.354 156 F C -1.486 174.404 175.800 0.150 0.000 1.122 156 F CA -0.509 57.571 58.000 0.133 0.000 1.080 156 F CB 0.418 39.468 39.000 0.084 0.000 1.131 156 F HN 0.333 nan 8.300 nan 0.000 0.471 157 L N 4.588 125.616 121.223 -0.326 0.000 2.309 157 L HA 0.593 4.933 4.340 -0.000 0.000 0.261 157 L C -0.946 175.810 176.870 -0.190 0.000 1.021 157 L CA -1.004 53.739 54.840 -0.163 0.000 0.823 157 L CB 1.923 43.961 42.059 -0.035 0.000 1.366 157 L HN 0.471 nan 8.230 nan 0.000 0.423 158 K N 0.237 120.597 120.400 -0.067 0.000 2.690 158 K HA 0.654 4.974 4.320 -0.000 0.000 0.243 158 K C -1.287 175.280 176.600 -0.056 0.000 0.982 158 K CA -0.080 56.128 56.287 -0.132 0.000 0.955 158 K CB 1.477 33.822 32.500 -0.258 0.000 1.185 158 K HN 0.777 nan 8.250 nan 0.000 0.467 159 T N 0.372 114.949 114.554 0.038 0.000 2.671 159 T HA 0.353 4.703 4.350 -0.000 0.000 0.300 159 T C -0.852 173.883 174.700 0.057 0.000 1.238 159 T CA -0.337 61.764 62.100 0.003 0.000 1.020 159 T CB 1.119 69.953 68.868 -0.056 0.000 1.503 159 T HN 0.589 nan 8.240 nan 0.000 0.497 160 T N 0.810 115.360 114.554 -0.007 0.000 2.860 160 T HA 0.391 4.741 4.350 -0.000 0.000 0.299 160 T C -1.920 172.763 174.700 -0.028 0.000 1.045 160 T CA -0.961 61.144 62.100 0.007 0.000 1.071 160 T CB 0.610 69.467 68.868 -0.018 0.000 0.985 160 T HN 0.324 nan 8.240 nan 0.000 0.537 161 P HA -0.007 nan 4.420 nan 0.000 0.218 161 P C 1.229 178.478 177.300 -0.086 0.000 1.149 161 P CA 0.777 63.878 63.100 0.002 0.000 0.817 161 P CB 0.094 31.848 31.700 0.089 0.000 0.785 162 E N -0.148 120.017 120.200 -0.059 0.000 2.051 162 E HA -0.137 4.213 4.350 -0.000 0.000 0.192 162 E C 2.150 178.685 176.600 -0.107 0.000 0.991 162 E CA 1.594 57.955 56.400 -0.065 0.000 0.799 162 E CB -1.297 28.379 29.700 -0.041 0.000 0.748 162 E HN 0.112 nan 8.360 nan 0.000 0.449 163 A N 0.441 123.186 122.820 -0.124 0.000 1.902 163 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 163 A C 2.188 179.634 177.584 -0.231 0.000 1.181 163 A CA 1.947 53.896 52.037 -0.147 0.000 0.623 163 A CB -0.510 18.413 19.000 -0.128 0.000 0.818 163 A HN 0.276 nan 8.150 nan 0.000 0.443 164 M N 0.193 119.574 119.600 -0.365 0.000 2.099 164 M HA 0.019 4.499 4.480 -0.000 0.000 0.262 164 M C 2.167 178.223 176.300 -0.407 0.000 1.067 164 M CA 1.754 56.723 55.300 -0.552 0.000 1.124 164 M CB -0.659 31.284 32.600 -1.095 0.000 1.353 164 M HN 0.361 nan 8.290 nan 0.000 0.410 165 A N 0.076 122.731 122.820 -0.275 0.000 1.883 165 A HA -0.255 4.065 4.320 -0.000 0.000 0.217 165 A C 2.289 179.786 177.584 -0.145 0.000 1.186 165 A CA 2.255 54.191 52.037 -0.169 0.000 0.624 165 A CB -0.959 17.990 19.000 -0.084 0.000 0.822 165 A HN 0.632 nan 8.150 nan 0.000 0.444 166 K N -0.132 120.190 120.400 -0.131 0.000 2.063 166 K HA -0.221 4.099 4.320 -0.000 0.000 0.208 166 K C 2.198 178.732 176.600 -0.111 0.000 1.048 166 K CA 1.914 58.143 56.287 -0.098 0.000 0.928 166 K CB -0.221 32.229 32.500 -0.084 0.000 0.713 166 K HN 0.464 nan 8.250 nan 0.000 0.442 167 K N 0.462 120.768 120.400 -0.157 0.000 2.026 167 K HA -0.121 4.199 4.320 -0.000 0.000 0.208 167 K C 1.923 178.426 176.600 -0.162 0.000 1.048 167 K CA 1.477 57.670 56.287 -0.156 0.000 0.929 167 K CB -0.031 32.347 32.500 -0.203 0.000 0.713 167 K HN 0.019 nan 8.250 nan 0.000 0.439 168 V N 1.631 121.404 119.914 -0.236 0.000 2.324 168 V HA -0.280 3.840 4.120 -0.000 0.000 0.250 168 V C 2.376 178.427 176.094 -0.073 0.000 1.060 168 V CA 2.369 64.546 62.300 -0.206 0.000 1.042 168 V CB -0.528 31.148 31.823 -0.245 0.000 0.650 168 V HN 0.513 nan 8.190 nan 0.000 0.450 169 E N 0.088 120.251 120.200 -0.061 0.000 2.046 169 E HA -0.211 4.139 4.350 -0.000 0.000 0.190 169 E C 2.175 178.766 176.600 -0.016 0.000 0.982 169 E CA 1.187 57.573 56.400 -0.022 0.000 0.800 169 E CB -0.123 29.564 29.700 -0.022 0.000 0.756 169 E HN 0.707 nan 8.360 nan 0.000 0.449 170 E N 0.169 120.350 120.200 -0.031 0.000 2.209 170 E HA -0.197 4.153 4.350 -0.000 0.000 0.196 170 E C 1.301 177.897 176.600 -0.006 0.000 0.993 170 E CA 1.205 57.593 56.400 -0.020 0.000 0.819 170 E CB 0.030 29.712 29.700 -0.030 0.000 0.745 170 E HN 0.381 nan 8.360 nan 0.000 0.477 171 E N -0.862 119.333 120.200 -0.008 0.000 2.526 171 E HA 0.148 4.498 4.350 -0.000 0.000 0.208 171 E C 0.463 177.090 176.600 0.045 0.000 0.997 171 E CA 0.139 56.549 56.400 0.016 0.000 0.961 171 E CB 1.245 30.949 29.700 0.006 0.000 1.030 171 E HN 0.256 nan 8.360 nan 0.000 0.483 172 G N 2.394 111.219 108.800 0.041 0.000 2.305 172 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.287 172 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.287 172 G C 0.198 175.165 174.900 0.111 0.000 1.036 172 G CA 0.158 45.302 45.100 0.074 0.000 0.887 172 G HN 0.182 nan 8.290 nan 0.000 0.505 173 L N -0.846 120.436 121.223 0.097 0.000 2.467 173 L HA 0.490 4.830 4.340 -0.000 0.000 0.270 173 L C 0.873 177.903 176.870 0.266 0.000 1.205 173 L CA 0.265 55.207 54.840 0.170 0.000 0.828 173 L CB 0.493 42.608 42.059 0.093 0.000 1.101 173 L HN 0.392 nan 8.230 nan 0.000 0.479 174 E N 0.382 120.779 120.200 0.329 0.000 2.433 174 E HA 0.637 4.987 4.350 -0.000 0.000 0.273 174 E C -1.320 175.462 176.600 0.303 0.000 0.950 174 E CA -0.799 55.780 56.400 0.299 0.000 0.796 174 E CB 2.702 32.539 29.700 0.229 0.000 1.330 174 E HN 0.376 nan 8.360 nan 0.000 0.455 175 V N -1.947 118.085 119.914 0.197 0.000 3.113 175 V HA 0.629 4.749 4.120 -0.000 0.000 0.316 175 V C -0.388 175.804 176.094 0.164 0.000 1.125 175 V CA -0.988 61.400 62.300 0.147 0.000 1.026 175 V CB 1.253 33.062 31.823 -0.024 0.000 1.080 175 V HN 0.596 nan 8.190 nan 0.000 0.444 176 I N 1.131 121.807 120.570 0.177 0.000 2.472 176 I HA 0.378 4.548 4.170 -0.000 0.000 0.290 176 I C 0.644 176.920 176.117 0.265 0.000 1.016 176 I CA -0.567 60.841 61.300 0.181 0.000 1.348 176 I CB 1.061 39.176 38.000 0.192 0.000 1.417 176 I HN 0.817 nan 8.210 nan 0.000 0.521 177 K N 3.447 123.944 120.400 0.162 0.000 3.451 177 K HA -0.181 4.139 4.320 -0.000 0.000 0.273 177 K C -2.081 174.583 176.600 0.107 0.000 0.944 177 K CA -0.207 56.134 56.287 0.090 0.000 0.734 177 K CB -1.020 31.457 32.500 -0.039 0.000 1.437 177 K HN 0.470 nan 8.250 nan 0.000 0.454 178 P HA -0.249 nan 4.420 nan 0.000 0.217 178 P C 1.309 178.650 177.300 0.068 0.000 1.150 178 P CA 1.245 64.401 63.100 0.094 0.000 0.832 178 P CB 0.078 31.833 31.700 0.091 0.000 0.787 179 E N 0.592 120.821 120.200 0.049 0.000 2.267 179 E HA -0.170 4.179 4.350 -0.000 0.000 0.197 179 E C 1.655 178.267 176.600 0.020 0.000 0.998 179 E CA 1.126 57.544 56.400 0.031 0.000 0.830 179 E CB -1.270 28.441 29.700 0.019 0.000 0.751 179 E HN 0.319 nan 8.360 nan 0.000 0.491 180 L N 0.119 121.351 121.223 0.015 0.000 2.395 180 L HA 0.101 4.441 4.340 -0.000 0.000 0.218 180 L C 1.707 178.592 176.870 0.026 0.000 1.130 180 L CA 0.603 55.442 54.840 -0.001 0.000 0.826 180 L CB -0.605 41.425 42.059 -0.049 0.000 0.941 180 L HN 0.379 nan 8.230 nan 0.000 0.451 181 G N 0.528 109.358 108.800 0.049 0.000 2.155 181 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.257 181 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.257 181 G C 0.980 175.920 174.900 0.067 0.000 0.983 181 G CA 0.806 45.939 45.100 0.055 0.000 0.676 181 G HN 0.428 nan 8.290 nan 0.000 0.528 182 T N -2.037 112.573 114.554 0.093 0.000 3.055 182 T HA 0.220 4.570 4.350 -0.000 0.000 0.265 182 T C 1.043 175.794 174.700 0.086 0.000 1.111 182 T CA 1.182 63.346 62.100 0.106 0.000 1.118 182 T CB -0.170 68.811 68.868 0.189 0.000 0.909 182 T HN 0.901 nan 8.240 nan 0.000 0.501 183 K N 1.190 121.639 120.400 0.081 0.000 3.939 183 K HA -0.095 4.225 4.320 -0.000 0.000 0.281 183 K C -2.753 173.849 176.600 0.004 0.000 0.981 183 K CA -0.086 56.233 56.287 0.054 0.000 0.833 183 K CB -1.397 31.148 32.500 0.075 0.000 1.501 183 K HN 0.388 nan 8.250 nan 0.000 0.445 184 P HA -0.080 nan 4.420 nan 0.000 0.268 184 P C 0.288 177.453 177.300 -0.225 0.000 1.208 184 P CA 0.066 63.069 63.100 -0.162 0.000 0.777 184 P CB 0.465 32.028 31.700 -0.229 0.000 0.875 185 R N 0.665 121.094 120.500 -0.118 0.000 2.468 185 R HA 0.260 4.600 4.340 -0.000 0.000 0.280 185 R C -0.780 175.557 176.300 0.061 0.000 0.963 185 R CA -0.100 56.018 56.100 0.030 0.000 1.083 185 R CB -0.087 30.195 30.300 -0.029 0.000 1.200 185 R HN 0.122 nan 8.270 nan 0.000 0.541 186 V N 2.652 122.484 119.914 -0.138 0.000 2.311 186 V HA 0.315 4.435 4.120 -0.000 0.000 0.275 186 V C -0.999 174.927 176.094 -0.281 0.000 1.022 186 V CA -0.698 61.540 62.300 -0.102 0.000 0.830 186 V CB 0.192 31.955 31.823 -0.100 0.000 1.012 186 V HN 0.113 nan 8.190 nan 0.000 0.452 187 Y N 3.725 123.944 120.300 -0.135 0.000 2.403 187 Y HA 0.638 5.188 4.550 -0.000 0.000 0.323 187 Y C -0.302 175.395 175.900 -0.339 0.000 1.226 187 Y CA -0.811 57.224 58.100 -0.109 0.000 1.235 187 Y CB 1.298 39.760 38.460 0.004 0.000 1.248 187 Y HN 0.495 nan 8.280 nan 0.000 0.489 188 Y N 0.773 121.193 120.300 0.198 0.000 2.409 188 Y HA 0.406 4.956 4.550 -0.000 0.000 0.343 188 Y C -0.151 175.819 175.900 0.116 0.000 0.973 188 Y CA -1.243 56.921 58.100 0.108 0.000 1.064 188 Y CB 1.860 40.352 38.460 0.052 0.000 1.207 188 Y HN 0.364 nan 8.280 nan 0.000 0.452 189 K N 2.795 123.321 120.400 0.210 0.000 2.182 189 K HA 0.303 4.623 4.320 -0.000 0.000 0.262 189 K C -0.297 176.387 176.600 0.139 0.000 0.957 189 K CA -0.335 56.047 56.287 0.158 0.000 0.842 189 K CB 0.515 33.078 32.500 0.104 0.000 1.099 189 K HN 0.841 nan 8.250 nan 0.000 0.438 190 N N 2.819 121.614 118.700 0.159 0.000 2.754 190 N HA -0.209 4.531 4.740 -0.000 0.000 0.248 190 N C 0.389 175.825 175.510 -0.124 0.000 1.093 190 N CA 0.442 53.527 53.050 0.059 0.000 0.699 190 N CB -0.933 37.534 38.487 -0.034 0.000 1.016 190 N HN 0.561 nan 8.380 nan 0.000 0.552 191 L N 0.488 121.758 121.223 0.079 0.000 2.362 191 L HA -0.087 4.253 4.340 -0.000 0.000 0.219 191 L C 2.211 179.112 176.870 0.052 0.000 1.134 191 L CA 1.467 56.344 54.840 0.061 0.000 0.807 191 L CB -0.584 41.554 42.059 0.130 0.000 0.927 191 L HN 0.436 nan 8.230 nan 0.000 0.447 192 Y N -2.196 118.174 120.300 0.116 0.000 2.333 192 Y HA -0.113 4.437 4.550 -0.000 0.000 0.290 192 Y C 2.274 178.238 175.900 0.106 0.000 1.144 192 Y CA 0.675 58.837 58.100 0.103 0.000 1.228 192 Y CB -0.908 37.607 38.460 0.091 0.000 0.985 192 Y HN -0.033 nan 8.280 nan 0.000 0.542 193 R N -0.030 120.093 120.500 -0.629 0.000 2.117 193 R HA -0.177 4.163 4.340 -0.000 0.000 0.243 193 R C 1.976 178.250 176.300 -0.043 0.000 1.143 193 R CA 1.696 57.587 56.100 -0.349 0.000 0.968 193 R CB -1.160 28.915 30.300 -0.375 0.000 0.863 193 R HN 0.528 nan 8.270 nan 0.000 0.444 194 F N 1.176 121.039 119.950 -0.145 0.000 2.274 194 F HA 0.034 4.561 4.527 -0.000 0.000 0.288 194 F C 1.985 177.756 175.800 -0.048 0.000 1.069 194 F CA 0.929 58.871 58.000 -0.097 0.000 1.343 194 F CB 0.219 39.147 39.000 -0.120 0.000 1.089 194 F HN -0.035 nan 8.300 nan 0.000 0.517 195 E N -0.284 119.989 120.200 0.121 0.000 2.250 195 E HA -0.015 4.335 4.350 -0.000 0.000 0.192 195 E C 0.538 177.163 176.600 0.042 0.000 0.986 195 E CA 0.385 56.825 56.400 0.066 0.000 0.849 195 E CB 0.222 29.998 29.700 0.126 0.000 0.797 195 E HN 0.125 nan 8.360 nan 0.000 0.482 196 K N 0.724 121.181 120.400 0.096 0.000 2.502 196 K HA 0.375 4.695 4.320 -0.000 0.000 0.252 196 K C 0.173 176.819 176.600 0.076 0.000 1.043 196 K CA -0.530 55.822 56.287 0.107 0.000 0.999 196 K CB 0.565 33.178 32.500 0.188 0.000 1.343 196 K HN -0.087 nan 8.250 nan 0.000 0.513 197 N N -0.533 118.208 118.700 0.069 0.000 2.831 197 N HA 0.413 5.153 4.740 -0.000 0.000 0.276 197 N C -1.140 174.412 175.510 0.070 0.000 1.416 197 N CA -0.428 52.620 53.050 -0.003 0.000 0.799 197 N CB 1.834 40.248 38.487 -0.122 0.000 1.554 197 N HN 0.470 nan 8.380 nan 0.000 0.541 198 Y N -2.661 117.632 120.300 -0.012 0.000 2.644 198 Y HA 0.769 5.319 4.550 -0.000 0.000 0.338 198 Y C -1.246 174.635 175.900 -0.033 0.000 1.119 198 Y CA -1.116 56.978 58.100 -0.011 0.000 1.060 198 Y CB 0.783 39.245 38.460 0.005 0.000 1.294 198 Y HN 0.181 nan 8.280 nan 0.000 0.472 199 V N 1.278 121.335 119.914 0.237 0.000 2.656 199 V HA 0.825 4.945 4.120 -0.000 0.000 0.307 199 V C -1.029 175.158 176.094 0.156 0.000 1.051 199 V CA 0.230 62.622 62.300 0.154 0.000 0.893 199 V CB 1.753 33.679 31.823 0.173 0.000 0.999 199 V HN 1.216 nan 8.190 nan 0.000 0.426 200 T N 4.137 118.653 114.554 -0.064 0.000 2.816 200 T HA 0.933 5.283 4.350 -0.000 0.000 0.299 200 T C -0.950 173.350 174.700 -0.666 0.000 1.230 200 T CA 0.267 62.033 62.100 -0.557 0.000 1.007 200 T CB 1.757 70.424 68.868 -0.335 0.000 1.289 200 T HN 2.028 nan 8.240 nan 0.000 0.508 201 A N 0.201 122.409 122.820 -1.020 0.000 2.544 201 A HA 0.769 5.089 4.320 -0.000 0.000 0.291 201 A C -0.612 176.678 177.584 -0.491 0.000 1.055 201 A CA -0.310 51.373 52.037 -0.590 0.000 0.651 201 A CB 0.629 19.466 19.000 -0.272 0.000 1.296 201 A HN 1.386 nan 8.150 nan 0.000 0.431 202 G N 0.165 108.795 108.800 -0.283 0.000 2.574 202 G HA2 0.589 4.549 3.960 -0.000 0.000 0.306 202 G HA3 0.589 4.549 3.960 -0.000 0.000 0.306 202 G C -1.125 173.854 174.900 0.132 0.000 1.334 202 G CA -0.319 44.727 45.100 -0.091 0.000 0.954 202 G HN 0.502 nan 8.290 nan 0.000 0.500 203 I N 1.979 122.647 120.570 0.163 0.000 2.365 203 I HA 0.388 4.558 4.170 -0.000 0.000 0.291 203 I C 0.124 176.353 176.117 0.186 0.000 1.004 203 I CA -0.232 61.167 61.300 0.165 0.000 1.311 203 I CB 1.464 39.580 38.000 0.193 0.000 1.401 203 I HN 0.227 nan 8.210 nan 0.000 0.491 204 L N 6.432 127.720 121.223 0.109 0.000 2.362 204 L HA 0.719 5.059 4.340 -0.000 0.000 0.271 204 L C -1.002 175.866 176.870 -0.003 0.000 1.002 204 L CA -0.968 53.910 54.840 0.065 0.000 0.818 204 L CB 2.052 44.097 42.059 -0.024 0.000 1.298 204 L HN 0.143 nan 8.230 nan 0.000 0.420 205 V N 2.021 121.936 119.914 0.002 0.000 2.483 205 V HA 0.261 4.381 4.120 -0.000 0.000 0.297 205 V C 0.102 176.176 176.094 -0.032 0.000 1.027 205 V CA -0.362 61.881 62.300 -0.095 0.000 0.855 205 V CB 1.340 32.992 31.823 -0.286 0.000 0.995 205 V HN 0.902 nan 8.190 nan 0.000 0.424 206 Q N 3.199 122.972 119.800 -0.046 0.000 2.481 206 Q HA -0.280 4.060 4.340 -0.000 0.000 0.272 206 Q C 1.220 177.206 176.000 -0.023 0.000 1.157 206 Q CA 1.001 56.788 55.803 -0.027 0.000 0.935 206 Q CB -1.177 27.553 28.738 -0.013 0.000 1.338 206 Q HN 1.661 nan 8.270 nan 0.000 0.494 207 G N -0.768 108.007 108.800 -0.040 0.000 2.176 207 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.253 207 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.253 207 G C -0.319 174.549 174.900 -0.053 0.000 0.979 207 G CA 0.247 45.309 45.100 -0.063 0.000 0.641 207 G HN 0.386 nan 8.290 nan 0.000 0.530 208 D N -0.447 119.952 120.400 -0.001 0.000 2.575 208 D HA 0.439 5.079 4.640 -0.000 0.000 0.236 208 D C 0.522 176.879 176.300 0.095 0.000 1.075 208 D CA -0.283 53.739 54.000 0.036 0.000 0.860 208 D CB 1.560 42.395 40.800 0.058 0.000 1.475 208 D HN 0.146 nan 8.370 nan 0.000 0.474 209 C N 2.051 121.415 119.300 0.106 0.000 2.517 209 C HA -0.007 4.453 4.460 -0.000 0.000 0.403 209 C C 0.491 175.593 174.990 0.187 0.000 1.467 209 C CA -0.240 58.872 59.018 0.157 0.000 1.542 209 C CB -1.848 25.987 27.740 0.158 0.000 2.482 209 C HN 0.349 nan 8.230 nan 0.000 0.610 210 F N 3.929 123.912 119.950 0.054 0.000 2.405 210 F HA 0.371 4.898 4.527 -0.000 0.000 0.355 210 F C 0.339 176.172 175.800 0.056 0.000 1.121 210 F CA -0.461 57.567 58.000 0.047 0.000 1.112 210 F CB 0.440 39.464 39.000 0.040 0.000 1.126 210 F HN 0.682 nan 8.300 nan 0.000 0.481 211 E N 4.095 123.989 120.200 -0.510 0.000 2.191 211 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 211 E C 0.591 176.864 176.600 -0.546 0.000 0.972 211 E CA 0.051 56.241 56.400 -0.351 0.000 0.804 211 E CB 1.164 30.759 29.700 -0.176 0.000 1.110 211 E HN 0.955 nan 8.360 nan 0.000 0.394 212 G N 2.531 111.189 108.800 -0.238 0.000 2.179 212 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.220 212 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.220 212 G C 0.251 175.159 174.900 0.014 0.000 0.990 212 G CA -0.127 44.885 45.100 -0.147 0.000 0.646 212 G HN 0.848 nan 8.290 nan 0.000 0.517 213 A N 0.339 123.237 122.820 0.131 0.000 2.477 213 A HA 0.588 4.908 4.320 -0.000 0.000 0.246 213 A C 0.534 178.210 177.584 0.154 0.000 1.078 213 A CA 0.569 52.790 52.037 0.306 0.000 0.770 213 A CB 0.257 19.507 19.000 0.418 0.000 1.011 213 A HN 0.426 nan 8.150 nan 0.000 0.494 214 K N 1.348 121.824 120.400 0.127 0.000 2.227 214 K HA 0.499 4.819 4.320 -0.000 0.000 0.280 214 K C -1.032 175.594 176.600 0.044 0.000 1.041 214 K CA -0.263 56.070 56.287 0.077 0.000 0.905 214 K CB 1.479 34.019 32.500 0.068 0.000 1.068 214 K HN 0.407 nan 8.250 nan 0.000 0.470 215 V N 3.357 123.281 119.914 0.017 0.000 2.604 215 V HA 0.437 4.557 4.120 -0.000 0.000 0.305 215 V C -0.503 175.636 176.094 0.074 0.000 1.043 215 V CA -0.982 61.288 62.300 -0.051 0.000 0.888 215 V CB 1.854 33.443 31.823 -0.390 0.000 0.995 215 V HN 0.423 nan 8.190 nan 0.000 0.429 216 V N 5.139 125.063 119.914 0.018 0.000 2.709 216 V HA 0.527 4.647 4.120 -0.000 0.000 0.308 216 V C -0.784 175.223 176.094 -0.145 0.000 1.062 216 V CA -0.632 61.628 62.300 -0.068 0.000 0.901 216 V CB 2.011 33.806 31.823 -0.047 0.000 1.003 216 V HN 0.690 nan 8.190 nan 0.000 0.425 217 L N 5.245 126.222 121.223 -0.410 0.000 2.296 217 L HA 0.653 4.993 4.340 -0.000 0.000 0.286 217 L C -0.308 176.476 176.870 -0.143 0.000 1.023 217 L CA 0.208 54.846 54.840 -0.336 0.000 0.812 217 L CB 1.144 42.739 42.059 -0.774 0.000 1.223 217 L HN 0.620 nan 8.230 nan 0.000 0.421 218 K N 2.398 122.799 120.400 0.001 0.000 2.385 218 K HA 0.754 5.074 4.320 -0.000 0.000 0.248 218 K C -1.128 175.506 176.600 0.056 0.000 0.955 218 K CA -0.760 55.535 56.287 0.014 0.000 0.816 218 K CB 2.123 34.618 32.500 -0.009 0.000 1.250 218 K HN 0.645 nan 8.250 nan 0.000 0.434 219 S N -0.105 115.577 115.700 -0.030 0.000 2.707 219 S HA 0.586 5.055 4.470 -0.000 0.000 0.303 219 S C 0.647 175.171 174.600 -0.126 0.000 1.132 219 S CA -0.030 58.066 58.200 -0.172 0.000 1.046 219 S CB 1.341 64.370 63.200 -0.285 0.000 1.004 219 S HN 0.956 nan 8.310 nan 0.000 0.483 220 G N 2.778 111.505 108.800 -0.121 0.000 2.990 220 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.225 220 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.225 220 G C 0.883 175.749 174.900 -0.055 0.000 1.304 220 G CA 0.618 45.667 45.100 -0.084 0.000 0.816 220 G HN 2.225 nan 8.290 nan 0.000 0.528 221 G N -0.551 108.220 108.800 -0.048 0.000 4.111 221 G HA2 0.306 4.266 3.960 -0.000 0.000 0.216 221 G HA3 0.306 4.266 3.960 -0.000 0.000 0.216 221 G C 0.151 175.032 174.900 -0.031 0.000 0.822 221 G CA 0.848 45.927 45.100 -0.034 0.000 0.845 221 G HN 1.331 nan 8.290 nan 0.000 0.533 222 K N 1.272 121.650 120.400 -0.035 0.000 2.130 222 K HA 0.653 4.973 4.320 -0.000 0.000 0.268 222 K C -0.362 176.217 176.600 -0.036 0.000 0.983 222 K CA -0.685 55.583 56.287 -0.032 0.000 0.893 222 K CB 2.308 34.789 32.500 -0.031 0.000 1.066 222 K HN 0.085 nan 8.250 nan 0.000 0.450 223 E N 2.092 122.269 120.200 -0.040 0.000 2.480 223 E HA -0.059 4.291 4.350 -0.000 0.000 0.258 223 E C -0.058 176.504 176.600 -0.063 0.000 0.984 223 E CA -0.175 56.190 56.400 -0.058 0.000 0.930 223 E CB 0.721 30.387 29.700 -0.057 0.000 0.936 223 E HN 0.542 nan 8.360 nan 0.000 0.466 224 V N 3.607 123.467 119.914 -0.089 0.000 3.212 224 V HA 0.344 4.464 4.120 -0.000 0.000 0.244 224 V C 0.275 176.277 176.094 -0.153 0.000 1.151 224 V CA 0.982 63.236 62.300 -0.077 0.000 1.119 224 V CB 0.414 32.240 31.823 0.005 0.000 0.838 224 V HN 0.761 nan 8.190 nan 0.000 0.470 225 A N -0.326 122.321 122.820 -0.288 0.000 2.586 225 A HA 0.796 5.116 4.320 -0.000 0.000 0.291 225 A C -0.791 176.531 177.584 -0.435 0.000 1.062 225 A CA 0.247 52.068 52.037 -0.361 0.000 0.666 225 A CB 1.587 20.287 19.000 -0.500 0.000 1.281 225 A HN 0.517 nan 8.150 nan 0.000 0.421 226 S N -0.746 114.850 115.700 -0.174 0.000 2.565 226 S HA 1.022 5.492 4.470 -0.000 0.000 0.269 226 S C -0.550 174.191 174.600 0.236 0.000 1.153 226 S CA 0.057 58.272 58.200 0.024 0.000 0.835 226 S CB 1.175 64.371 63.200 -0.007 0.000 1.122 226 S HN 2.716 nan 8.310 nan 0.000 0.462 227 A N 0.852 123.825 122.820 0.255 0.000 2.540 227 A HA 0.785 5.105 4.320 -0.000 0.000 0.291 227 A C -1.903 175.746 177.584 0.107 0.000 1.083 227 A CA -0.913 51.233 52.037 0.181 0.000 0.650 227 A CB 0.895 20.026 19.000 0.218 0.000 1.292 227 A HN 0.835 nan 8.150 nan 0.000 0.435 228 E N 0.908 121.157 120.200 0.083 0.000 2.199 228 E HA 0.511 4.861 4.350 -0.000 0.000 0.269 228 E C -0.471 176.172 176.600 0.071 0.000 0.899 228 E CA -0.634 55.807 56.400 0.067 0.000 0.772 228 E CB 1.926 31.654 29.700 0.048 0.000 1.155 228 E HN 0.808 nan 8.360 nan 0.000 0.408 229 T N 0.711 115.318 114.554 0.089 0.000 2.940 229 T HA 0.025 4.375 4.350 -0.000 0.000 0.309 229 T C 0.464 175.188 174.700 0.039 0.000 1.056 229 T CA -0.752 61.406 62.100 0.097 0.000 1.137 229 T CB 0.274 69.229 68.868 0.146 0.000 0.976 229 T HN 0.507 nan 8.240 nan 0.000 0.547 230 N N 1.563 120.276 118.700 0.023 0.000 2.381 230 N HA 0.177 4.917 4.740 -0.000 0.000 0.289 230 N C 0.763 176.261 175.510 -0.020 0.000 1.288 230 N CA -1.223 51.835 53.050 0.013 0.000 0.960 230 N CB -0.334 38.147 38.487 -0.011 0.000 1.116 230 N HN 0.721 nan 8.380 nan 0.000 0.557 231 F N -3.178 116.710 119.950 -0.104 0.000 2.722 231 F HA 0.306 4.833 4.527 -0.000 0.000 0.298 231 F C 0.674 176.329 175.800 -0.242 0.000 1.175 231 F CA -0.009 57.867 58.000 -0.206 0.000 1.462 231 F CB -0.581 38.242 39.000 -0.296 0.000 1.111 231 F HN 0.260 nan 8.300 nan 0.000 0.592 232 F N 0.787 120.431 119.950 -0.510 0.000 2.653 232 F HA 0.398 4.925 4.527 -0.000 0.000 0.304 232 F C 1.833 177.558 175.800 -0.126 0.000 1.092 232 F CA 0.169 57.954 58.000 -0.357 0.000 1.279 232 F CB 0.560 39.262 39.000 -0.497 0.000 1.044 232 F HN 0.181 nan 8.300 nan 0.000 0.564 233 G N 1.100 109.943 108.800 0.071 0.000 2.153 233 G HA2 -0.281 3.679 3.960 -0.000 0.000 0.252 233 G HA3 -0.281 3.679 3.960 -0.000 0.000 0.252 233 G C -0.031 174.924 174.900 0.092 0.000 0.994 233 G CA 0.043 45.217 45.100 0.123 0.000 0.698 233 G HN 0.423 nan 8.290 nan 0.000 0.521 234 E N -0.817 119.391 120.200 0.013 0.000 2.227 234 E HA 0.732 5.082 4.350 -0.000 0.000 0.268 234 E C -0.105 176.465 176.600 -0.050 0.000 0.990 234 E CA -0.704 55.632 56.400 -0.107 0.000 0.856 234 E CB 1.276 30.850 29.700 -0.211 0.000 1.159 234 E HN 0.573 nan 8.360 nan 0.000 0.401 235 F N -1.033 118.796 119.950 -0.202 0.000 2.643 235 F HA 0.676 5.203 4.527 0.000 0.000 0.314 235 F C -1.207 174.350 175.800 -0.405 0.000 1.096 235 F CA -1.190 56.621 58.000 -0.314 0.000 0.953 235 F CB 1.663 40.419 39.000 -0.407 0.000 1.345 235 F HN 0.224 nan 8.300 nan 0.000 0.468 236 K N 2.763 122.992 120.400 -0.285 0.000 2.656 236 K HA 0.401 4.721 4.320 -0.000 0.000 0.253 236 K C -2.392 174.133 176.600 -0.125 0.000 1.002 236 K CA -0.392 55.713 56.287 -0.303 0.000 0.880 236 K CB 1.070 33.376 32.500 -0.323 0.000 1.232 236 K HN 0.771 nan 8.250 nan 0.000 0.456 237 F N 3.338 123.407 119.950 0.198 0.000 2.335 237 F HA 0.213 4.740 4.527 0.000 0.000 0.365 237 F C 0.859 176.714 175.800 0.092 0.000 1.122 237 F CA -0.709 57.359 58.000 0.112 0.000 1.151 237 F CB 0.825 39.879 39.000 0.090 0.000 1.282 237 F HN 0.447 nan 8.300 nan 0.000 0.513 238 D N 1.814 122.350 120.400 0.227 0.000 2.529 238 D HA 0.508 5.148 4.640 -0.000 0.000 0.273 238 D C 0.451 176.796 176.300 0.074 0.000 1.197 238 D CA 0.356 54.479 54.000 0.205 0.000 1.070 238 D CB 1.645 42.579 40.800 0.224 0.000 1.134 238 D HN 0.573 nan 8.370 nan 0.000 0.590 239 A N -0.040 122.854 122.820 0.123 0.000 2.872 239 A HA -0.196 4.124 4.320 -0.000 0.000 0.273 239 A C -0.083 177.533 177.584 0.055 0.000 1.442 239 A CA 0.702 52.766 52.037 0.046 0.000 0.801 239 A CB -2.305 16.528 19.000 -0.279 0.000 1.031 239 A HN 0.365 nan 8.150 nan 0.000 0.582 240 L N 0.552 121.813 121.223 0.063 0.000 2.312 240 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 240 L C 0.380 177.314 176.870 0.107 0.000 1.070 240 L CA -0.848 54.013 54.840 0.036 0.000 0.805 240 L CB 0.768 42.731 42.059 -0.161 0.000 1.174 240 L HN 0.293 nan 8.230 nan 0.000 0.434 241 D N 1.417 121.930 120.400 0.188 0.000 2.348 241 D HA 0.165 4.805 4.640 -0.000 0.000 0.249 241 D C -0.165 176.257 176.300 0.204 0.000 1.110 241 D CA -0.443 53.651 54.000 0.158 0.000 0.967 241 D CB 0.841 41.718 40.800 0.128 0.000 1.139 241 D HN 0.398 nan 8.370 nan 0.000 0.466 242 N N 0.038 118.812 118.700 0.124 0.000 2.395 242 N HA 0.371 5.111 4.740 -0.000 0.000 0.246 242 N C 0.612 176.190 175.510 0.112 0.000 1.246 242 N CA 0.424 53.544 53.050 0.116 0.000 0.879 242 N CB 1.042 39.562 38.487 0.055 0.000 1.098 242 N HN 0.635 nan 8.380 nan 0.000 0.444 243 G N -0.202 108.668 108.800 0.118 0.000 2.356 243 G HA2 0.051 4.011 3.960 -0.000 0.000 0.288 243 G HA3 0.051 4.011 3.960 -0.000 0.000 0.288 243 G C -1.791 173.111 174.900 0.004 0.000 1.302 243 G CA -0.776 44.314 45.100 -0.017 0.000 0.887 243 G HN 0.552 nan 8.290 nan 0.000 0.521 244 E N -0.485 119.616 120.200 -0.165 0.000 2.179 244 E HA 0.697 5.047 4.350 -0.000 0.000 0.275 244 E C -1.329 175.132 176.600 -0.232 0.000 0.945 244 E CA -0.712 55.649 56.400 -0.065 0.000 0.792 244 E CB 1.223 30.893 29.700 -0.051 0.000 1.125 244 E HN 0.437 nan 8.360 nan 0.000 0.397 245 Y N 0.855 121.165 120.300 0.016 0.000 2.634 245 Y HA 0.428 4.978 4.550 -0.000 0.000 0.340 245 Y C -0.133 175.781 175.900 0.024 0.000 1.058 245 Y CA -0.915 57.194 58.100 0.015 0.000 1.081 245 Y CB 2.503 40.981 38.460 0.030 0.000 1.295 245 Y HN 0.327 nan 8.280 nan 0.000 0.487 246 T N 1.686 116.356 114.554 0.193 0.000 2.841 246 T HA 0.521 4.871 4.350 -0.000 0.000 0.285 246 T C -1.193 173.577 174.700 0.117 0.000 0.991 246 T CA -0.595 61.574 62.100 0.114 0.000 0.966 246 T CB 0.988 69.885 68.868 0.048 0.000 0.962 246 T HN 0.310 nan 8.240 nan 0.000 0.438 247 V N 4.335 124.330 119.914 0.135 0.000 2.370 247 V HA 0.395 4.515 4.120 -0.000 0.000 0.279 247 V C 0.047 176.205 176.094 0.106 0.000 1.029 247 V CA -0.607 61.780 62.300 0.145 0.000 0.870 247 V CB 1.290 33.256 31.823 0.238 0.000 0.984 247 V HN 0.829 nan 8.190 nan 0.000 0.451 248 E N 5.466 125.703 120.200 0.061 0.000 2.176 248 E HA 0.612 4.962 4.350 -0.000 0.000 0.267 248 E C -1.167 175.466 176.600 0.055 0.000 0.893 248 E CA -0.513 55.921 56.400 0.056 0.000 0.761 248 E CB 2.645 32.360 29.700 0.024 0.000 1.133 248 E HN 0.532 nan 8.360 nan 0.000 0.409 249 I N 1.876 122.511 120.570 0.109 0.000 2.530 249 I HA 0.304 4.474 4.170 -0.000 0.000 0.297 249 I C -0.568 175.607 176.117 0.096 0.000 1.011 249 I CA -0.681 60.676 61.300 0.096 0.000 1.107 249 I CB 1.813 39.897 38.000 0.140 0.000 1.285 249 I HN 0.414 nan 8.210 nan 0.000 0.436 250 D N 5.600 126.047 120.400 0.078 0.000 2.542 250 D HA 0.629 5.269 4.640 -0.000 0.000 0.252 250 D C -1.517 174.838 176.300 0.090 0.000 1.222 250 D CA -0.209 53.833 54.000 0.070 0.000 0.895 250 D CB 2.109 42.945 40.800 0.059 0.000 1.207 250 D HN 0.652 nan 8.370 nan 0.000 0.558 251 A N 3.453 126.293 122.820 0.033 0.000 2.381 251 A HA 0.517 4.837 4.320 -0.000 0.000 0.299 251 A C 0.236 177.707 177.584 -0.188 0.000 1.049 251 A CA -0.427 51.596 52.037 -0.024 0.000 0.715 251 A CB 1.239 20.116 19.000 -0.205 0.000 1.222 251 A HN 0.516 nan 8.150 nan 0.000 0.428 252 D N 1.010 121.365 120.400 -0.076 0.000 3.067 252 D HA -0.218 4.421 4.640 -0.000 0.000 0.216 252 D C 1.248 177.528 176.300 -0.033 0.000 1.162 252 D CA 3.333 57.293 54.000 -0.066 0.000 0.960 252 D CB -0.993 39.655 40.800 -0.253 0.000 1.129 252 D HN 2.126 nan 8.370 nan 0.000 0.408 253 G N -0.950 107.844 108.800 -0.011 0.000 2.213 253 G HA2 -0.326 3.634 3.960 -0.000 0.000 0.226 253 G HA3 -0.326 3.634 3.960 -0.000 0.000 0.226 253 G C 0.306 175.200 174.900 -0.010 0.000 0.992 253 G CA 0.326 45.426 45.100 -0.000 0.000 0.632 253 G HN 0.445 nan 8.290 nan 0.000 0.511 254 K N 1.722 122.099 120.400 -0.038 0.000 2.276 254 K HA 0.533 4.853 4.320 -0.000 0.000 0.283 254 K C 0.529 177.136 176.600 0.013 0.000 1.044 254 K CA 0.450 56.722 56.287 -0.024 0.000 0.944 254 K CB 1.076 33.538 32.500 -0.063 0.000 1.012 254 K HN 0.431 nan 8.250 nan 0.000 0.472 255 S N 2.447 118.173 115.700 0.043 0.000 2.578 255 S HA 0.512 4.981 4.470 -0.000 0.000 0.301 255 S C -1.180 173.510 174.600 0.150 0.000 1.091 255 S CA -0.794 57.452 58.200 0.077 0.000 1.032 255 S CB 1.009 64.235 63.200 0.044 0.000 1.064 255 S HN 0.615 nan 8.310 nan 0.000 0.508 256 Y N 0.796 121.103 120.300 0.012 0.000 2.544 256 Y HA 0.592 5.142 4.550 -0.000 0.000 0.342 256 Y C -1.087 174.830 175.900 0.029 0.000 1.062 256 Y CA -0.125 57.990 58.100 0.024 0.000 1.023 256 Y CB 1.967 40.449 38.460 0.036 0.000 1.308 256 Y HN 1.208 nan 8.280 nan 0.000 0.457 257 S N 3.688 119.118 115.700 -0.450 0.000 2.533 257 S HA 0.718 5.188 4.470 -0.000 0.000 0.271 257 S C -2.032 172.354 174.600 -0.357 0.000 1.143 257 S CA -0.659 57.407 58.200 -0.223 0.000 0.891 257 S CB 2.415 65.546 63.200 -0.115 0.000 1.105 257 S HN 0.703 nan 8.310 nan 0.000 0.468 258 D N 0.596 120.940 120.400 -0.094 0.000 2.623 258 D HA 0.604 5.244 4.640 -0.000 0.000 0.241 258 D C -0.587 175.746 176.300 0.056 0.000 1.241 258 D CA -0.053 53.925 54.000 -0.037 0.000 0.788 258 D CB 2.218 43.051 40.800 0.056 0.000 1.413 258 D HN 0.808 nan 8.370 nan 0.000 0.429 259 T N -1.414 113.171 114.554 0.052 0.000 2.902 259 T HA 0.694 5.044 4.350 -0.000 0.000 0.280 259 T C -0.426 174.339 174.700 0.108 0.000 0.992 259 T CA -0.706 61.441 62.100 0.078 0.000 1.015 259 T CB 1.421 70.317 68.868 0.048 0.000 1.044 259 T HN 0.305 nan 8.240 nan 0.000 0.520 260 V N 1.265 121.263 119.914 0.140 0.000 2.777 260 V HA 0.564 4.684 4.120 -0.000 0.000 0.306 260 V C -1.274 174.920 176.094 0.167 0.000 1.112 260 V CA -0.747 61.638 62.300 0.141 0.000 0.917 260 V CB 2.070 33.985 31.823 0.153 0.000 1.018 260 V HN 0.959 nan 8.190 nan 0.000 0.426 261 V N 7.779 127.759 119.914 0.109 0.000 2.370 261 V HA 0.515 4.635 4.120 -0.000 0.000 0.279 261 V C -0.176 175.972 176.094 0.089 0.000 1.029 261 V CA -0.551 61.812 62.300 0.104 0.000 0.870 261 V CB 1.530 33.385 31.823 0.054 0.000 0.984 261 V HN 0.646 nan 8.190 nan 0.000 0.451 262 I N 4.413 125.066 120.570 0.138 0.000 2.306 262 I HA 0.361 4.531 4.170 -0.000 0.000 0.288 262 I C -0.195 175.959 176.117 0.061 0.000 1.036 262 I CA -0.098 61.253 61.300 0.086 0.000 1.221 262 I CB 1.104 39.188 38.000 0.140 0.000 1.385 262 I HN 0.643 nan 8.210 nan 0.000 0.472 263 D N 6.363 126.771 120.400 0.013 0.000 2.443 263 D HA 0.210 4.850 4.640 -0.000 0.000 0.281 263 D C -0.042 176.245 176.300 -0.020 0.000 1.210 263 D CA -0.159 53.843 54.000 0.004 0.000 0.875 263 D CB 0.370 41.171 40.800 0.001 0.000 1.125 263 D HN 0.396 nan 8.370 nan 0.000 0.503 264 D N 1.460 121.846 120.400 -0.023 0.000 2.983 264 D HA -0.214 4.426 4.640 -0.000 0.000 0.225 264 D C -0.366 175.887 176.300 -0.078 0.000 1.174 264 D CA 1.047 55.020 54.000 -0.046 0.000 0.831 264 D CB -0.494 40.282 40.800 -0.041 0.000 1.104 264 D HN 0.552 nan 8.370 nan 0.000 0.421 265 K N -0.668 119.677 120.400 -0.091 0.000 2.512 265 K HA 0.541 4.861 4.320 -0.000 0.000 0.263 265 K C -0.670 175.806 176.600 -0.207 0.000 0.966 265 K CA -0.645 55.560 56.287 -0.137 0.000 0.851 265 K CB 2.129 34.565 32.500 -0.106 0.000 1.395 265 K HN -0.197 nan 8.250 nan 0.000 0.440 266 S N 0.826 116.325 115.700 -0.335 0.000 2.565 266 S HA 0.519 4.989 4.470 -0.000 0.000 0.290 266 S C -0.665 173.674 174.600 -0.436 0.000 1.150 266 S CA -0.799 57.042 58.200 -0.599 0.000 1.058 266 S CB 1.482 63.901 63.200 -1.301 0.000 1.032 266 S HN 0.267 nan 8.310 nan 0.000 0.510 267 V N 2.317 122.013 119.914 -0.362 0.000 2.555 267 V HA 0.414 4.534 4.120 -0.000 0.000 0.302 267 V C -0.669 175.351 176.094 -0.122 0.000 1.038 267 V CA -0.817 61.376 62.300 -0.179 0.000 0.887 267 V CB 1.967 33.740 31.823 -0.083 0.000 0.991 267 V HN 0.840 nan 8.190 nan 0.000 0.434 268 D N 3.419 123.758 120.400 -0.101 0.000 2.349 268 D HA 0.380 5.020 4.640 -0.000 0.000 0.232 268 D C 0.584 176.826 176.300 -0.097 0.000 1.071 268 D CA -0.303 53.629 54.000 -0.113 0.000 0.832 268 D CB 1.571 42.289 40.800 -0.136 0.000 1.086 268 D HN 0.408 nan 8.370 nan 0.000 0.504 269 L N 3.167 124.335 121.223 -0.092 0.000 2.599 269 L HA 0.280 4.620 4.340 -0.000 0.000 0.230 269 L C 1.565 178.391 176.870 -0.072 0.000 1.141 269 L CA 0.290 55.112 54.840 -0.029 0.000 0.877 269 L CB -0.937 41.155 42.059 0.055 0.000 1.009 269 L HN 0.711 nan 8.230 nan 0.000 0.447 270 G N 0.328 109.020 108.800 -0.180 0.000 2.645 270 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.239 270 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.239 270 G C -0.339 174.402 174.900 -0.265 0.000 1.331 270 G CA -0.582 44.363 45.100 -0.258 0.000 0.890 270 G HN 0.052 nan 8.290 nan 0.000 0.572 271 F N 0.187 120.092 119.950 -0.076 0.000 2.456 271 F HA 0.513 5.040 4.527 -0.000 0.000 0.358 271 F C 1.262 177.003 175.800 -0.100 0.000 1.095 271 F CA -0.108 57.844 58.000 -0.079 0.000 1.216 271 F CB 0.764 39.730 39.000 -0.058 0.000 1.125 271 F HN 0.253 nan 8.300 nan 0.000 0.549 272 I N 4.946 125.555 120.570 0.066 0.000 2.330 272 I HA 0.187 4.357 4.170 -0.000 0.000 0.286 272 I C -0.537 175.514 176.117 -0.110 0.000 1.025 272 I CA -0.695 60.501 61.300 -0.174 0.000 1.197 272 I CB 0.820 38.575 38.000 -0.408 0.000 1.358 272 I HN 0.474 nan 8.210 nan 0.000 0.467 273 K N 7.634 127.986 120.400 -0.080 0.000 2.273 273 K HA 0.521 4.841 4.320 -0.000 0.000 0.287 273 K C -0.608 175.956 176.600 -0.059 0.000 1.089 273 K CA -0.198 56.057 56.287 -0.053 0.000 0.909 273 K CB 0.958 33.441 32.500 -0.028 0.000 1.123 273 K HN 0.501 nan 8.250 nan 0.000 0.473 274 L N 0.000 121.180 121.223 -0.072 0.000 2.949 274 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 274 L CA 0.000 54.800 54.840 -0.067 0.000 0.813 274 L CB 0.000 41.999 42.059 -0.099 0.000 0.961 274 L HN 0.000 nan 8.230 nan 0.000 0.502