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 1d5y_1_D DATA FIRST_RESID 3 DATA SEQUENCE QAGIIRDLLI WLEGHLDQPL SLDNVAAKAG YSKWHLQRMF KDVTGHAIGA DATA SEQUENCE YIRARRLSKS AVALRLTARP ILDIALQYRF DSQQTFTRAF KKQFAQTPAL DATA SEQUENCE YRRSPEWSAF GIRPPLRLGE FTMPEHKFVT LEDTPLIGVT QSYSCSLEQI DATA SEQUENCE SDFRHEMRYQ FWHDFLGNAP TIPPVLYGLN ETRPSQDKDD EQEVFYTTAL DATA SEQUENCE AQDQADGYVL TGHPVMLQGG EYVMFTYEGL GTGVQEFILT VYGTCMPMLN DATA SEQUENCE LTRRKGQDIE RYYPAEDXXX XDRPINLRCE LLIPIRRKLA AA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.984 176.000 -0.027 0.000 1.003 3 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 3 Q CB 0.000 28.736 28.738 -0.004 0.000 1.108 4 A N 0.861 123.661 122.820 -0.032 0.000 2.209 4 A HA 0.152 4.472 4.320 -0.000 0.000 0.212 4 A C 1.502 179.067 177.584 -0.032 0.000 1.158 4 A CA 1.379 53.388 52.037 -0.047 0.000 0.742 4 A CB -0.663 18.308 19.000 -0.048 0.000 0.790 4 A HN 0.843 nan 8.150 nan 0.000 0.472 5 G N -0.553 108.237 108.800 -0.016 0.000 2.920 5 G HA2 0.128 4.088 3.960 -0.000 0.000 0.208 5 G HA3 0.128 4.088 3.960 -0.000 0.000 0.208 5 G C 1.185 176.084 174.900 -0.001 0.000 1.159 5 G CA 0.612 45.710 45.100 -0.005 0.000 0.784 5 G HN 0.513 nan 8.290 nan 0.000 0.535 6 I N -0.133 120.433 120.570 -0.007 0.000 2.867 6 I HA 0.129 4.299 4.170 -0.000 0.000 0.265 6 I C 2.283 178.406 176.117 0.011 0.000 1.162 6 I CA 0.429 61.728 61.300 -0.000 0.000 1.471 6 I CB 0.058 38.056 38.000 -0.005 0.000 1.123 6 I HN 0.087 nan 8.210 nan 0.000 0.440 7 I N 0.509 121.074 120.570 -0.008 0.000 2.480 7 I HA -0.151 4.019 4.170 -0.000 0.000 0.251 7 I C 2.663 178.788 176.117 0.013 0.000 1.124 7 I CA 0.511 61.809 61.300 -0.004 0.000 1.444 7 I CB -0.255 37.671 38.000 -0.123 0.000 1.098 7 I HN 0.134 nan 8.210 nan 0.000 0.428 8 R N 1.974 122.472 120.500 -0.003 0.000 2.133 8 R HA -0.256 4.084 4.340 -0.000 0.000 0.245 8 R C 1.689 178.026 176.300 0.062 0.000 1.137 8 R CA 2.410 58.521 56.100 0.018 0.000 0.947 8 R CB -0.593 29.716 30.300 0.016 0.000 0.865 8 R HN 0.349 nan 8.270 nan 0.000 0.437 9 D N -0.359 120.082 120.400 0.068 0.000 2.224 9 D HA -0.108 4.532 4.640 -0.000 0.000 0.205 9 D C 1.848 178.245 176.300 0.162 0.000 0.965 9 D CA 0.846 54.907 54.000 0.101 0.000 0.852 9 D CB -0.128 40.711 40.800 0.065 0.000 0.947 9 D HN 0.233 nan 8.370 nan 0.000 0.494 10 L N 0.819 122.131 121.223 0.149 0.000 2.044 10 L HA -0.053 4.287 4.340 -0.000 0.000 0.205 10 L C 2.227 179.293 176.870 0.325 0.000 1.075 10 L CA 1.222 56.199 54.840 0.228 0.000 0.747 10 L CB -0.537 41.640 42.059 0.198 0.000 0.903 10 L HN -0.079 nan 8.230 nan 0.000 0.435 11 L N -0.681 120.683 121.223 0.235 0.000 2.042 11 L HA -0.245 4.095 4.340 -0.000 0.000 0.210 11 L C 2.361 179.357 176.870 0.211 0.000 1.076 11 L CA 0.899 55.874 54.840 0.225 0.000 0.749 11 L CB -0.634 41.487 42.059 0.103 0.000 0.893 11 L HN 0.293 nan 8.230 nan 0.000 0.432 12 I N -1.074 119.608 120.570 0.187 0.000 2.614 12 I HA -0.279 3.891 4.170 -0.000 0.000 0.258 12 I C 2.053 178.292 176.117 0.202 0.000 1.189 12 I CA 1.166 62.561 61.300 0.159 0.000 1.462 12 I CB -1.353 36.731 38.000 0.140 0.000 1.092 12 I HN 0.581 nan 8.210 nan 0.000 0.442 13 W N 1.596 122.963 121.300 0.110 0.000 2.525 13 W HA -0.017 4.643 4.660 -0.000 0.000 0.288 13 W C 1.997 178.643 176.519 0.211 0.000 1.200 13 W CA 0.399 57.846 57.345 0.169 0.000 1.349 13 W CB -0.423 29.141 29.460 0.174 0.000 1.102 13 W HN 0.029 nan 8.180 nan 0.000 0.558 14 L N 1.010 122.384 121.223 0.252 0.000 1.994 14 L HA -0.235 4.105 4.340 -0.000 0.000 0.208 14 L C 2.547 179.417 176.870 -0.000 0.000 1.071 14 L CA 1.920 56.843 54.840 0.138 0.000 0.745 14 L CB -1.100 41.137 42.059 0.297 0.000 0.892 14 L HN -0.094 nan 8.230 nan 0.000 0.431 15 E N 0.477 120.703 120.200 0.044 0.000 2.209 15 E HA -0.163 4.187 4.350 -0.000 0.000 0.196 15 E C 1.849 178.372 176.600 -0.128 0.000 0.993 15 E CA 1.164 57.560 56.400 -0.008 0.000 0.819 15 E CB -0.262 29.459 29.700 0.034 0.000 0.745 15 E HN 0.391 nan 8.360 nan 0.000 0.477 16 G N -2.013 106.618 108.800 -0.281 0.000 3.233 16 G HA2 -0.053 3.907 3.960 -0.000 0.000 0.227 16 G HA3 -0.053 3.907 3.960 -0.000 0.000 0.227 16 G C 0.492 174.795 174.900 -0.994 0.000 1.175 16 G CA -0.065 44.704 45.100 -0.552 0.000 0.781 16 G HN 0.249 nan 8.290 nan 0.000 0.542 17 H N -0.724 118.153 119.070 -0.321 0.000 3.566 17 H HA 0.161 4.717 4.556 0.000 0.000 0.259 17 H C 1.870 177.096 175.328 -0.169 0.000 1.184 17 H CA -0.353 55.494 56.048 -0.334 0.000 1.107 17 H CB 0.169 29.553 29.762 -0.630 0.000 1.726 17 H HN 0.220 nan 8.280 nan 0.000 0.743 18 L N 0.486 121.699 121.223 -0.016 0.000 2.187 18 L HA -0.202 4.138 4.340 -0.000 0.000 0.213 18 L C 1.456 178.397 176.870 0.118 0.000 1.100 18 L CA 1.465 56.347 54.840 0.069 0.000 0.765 18 L CB -0.338 41.779 42.059 0.098 0.000 0.904 18 L HN 0.146 nan 8.230 nan 0.000 0.437 19 D N -0.200 120.224 120.400 0.040 0.000 2.062 19 D HA -0.216 4.424 4.640 -0.000 0.000 0.249 19 D C 2.015 178.231 176.300 -0.139 0.000 1.114 19 D CA 1.392 55.331 54.000 -0.102 0.000 0.990 19 D CB -0.203 40.525 40.800 -0.120 0.000 1.442 19 D HN 0.227 nan 8.370 nan 0.000 0.533 20 Q N -0.296 119.445 119.800 -0.098 0.000 2.084 20 Q HA 0.202 4.542 4.340 -0.000 0.000 0.194 20 Q C -1.862 174.111 176.000 -0.045 0.000 0.969 20 Q CA 0.398 56.152 55.803 -0.082 0.000 0.829 20 Q CB -1.300 27.396 28.738 -0.069 0.000 0.904 20 Q HN 0.219 nan 8.270 nan 0.000 0.464 21 P HA -0.075 nan 4.420 nan 0.000 0.261 21 P C -0.881 176.411 177.300 -0.013 0.000 1.173 21 P CA 0.195 63.275 63.100 -0.034 0.000 0.760 21 P CB 0.352 31.993 31.700 -0.099 0.000 0.783 22 L N 3.624 124.843 121.223 -0.007 0.000 2.399 22 L HA 0.707 5.047 4.340 -0.000 0.000 0.265 22 L C -0.234 176.645 176.870 0.014 0.000 1.089 22 L CA 0.277 55.113 54.840 -0.007 0.000 0.802 22 L CB 1.089 43.137 42.059 -0.017 0.000 1.180 22 L HN 0.596 nan 8.230 nan 0.000 0.454 23 S N 3.541 119.245 115.700 0.005 0.000 2.580 23 S HA 0.658 5.128 4.470 -0.000 0.000 0.281 23 S C -0.943 173.653 174.600 -0.007 0.000 1.129 23 S CA -0.653 57.559 58.200 0.021 0.000 0.862 23 S CB 0.481 63.724 63.200 0.071 0.000 1.090 23 S HN 1.009 nan 8.310 nan 0.000 0.451 24 L N -1.322 119.895 121.223 -0.009 0.000 2.218 24 L HA 0.779 5.119 4.340 -0.000 0.000 0.243 24 L C -0.563 176.289 176.870 -0.030 0.000 1.132 24 L CA -1.037 53.786 54.840 -0.027 0.000 1.052 24 L CB 0.133 42.176 42.059 -0.026 0.000 1.599 24 L HN 0.500 nan 8.230 nan 0.000 0.468 25 D N 0.048 120.426 120.400 -0.036 0.000 2.371 25 D HA 0.036 4.676 4.640 -0.000 0.000 0.234 25 D C 0.768 177.055 176.300 -0.022 0.000 1.049 25 D CA 0.534 54.510 54.000 -0.040 0.000 0.907 25 D CB 0.058 40.835 40.800 -0.038 0.000 0.891 25 D HN 0.394 nan 8.370 nan 0.000 0.531 26 N N -1.000 117.692 118.700 -0.014 0.000 2.672 26 N HA 0.013 4.753 4.740 -0.000 0.000 0.229 26 N C 1.549 177.058 175.510 -0.002 0.000 1.043 26 N CA 0.198 53.243 53.050 -0.007 0.000 0.932 26 N CB 0.252 38.736 38.487 -0.006 0.000 1.500 26 N HN -0.017 nan 8.380 nan 0.000 0.445 27 V N 2.141 122.057 119.914 0.004 0.000 3.026 27 V HA -0.062 4.058 4.120 -0.000 0.000 0.265 27 V C 2.136 178.249 176.094 0.031 0.000 1.121 27 V CA 1.574 63.885 62.300 0.018 0.000 1.142 27 V CB -0.736 31.105 31.823 0.029 0.000 0.730 27 V HN 0.284 nan 8.190 nan 0.000 0.503 28 A N -0.272 122.559 122.820 0.018 0.000 2.081 28 A HA 0.279 4.599 4.320 -0.000 0.000 0.214 28 A C 2.285 179.866 177.584 -0.005 0.000 1.158 28 A CA 1.065 53.115 52.037 0.022 0.000 0.724 28 A CB -0.275 18.720 19.000 -0.008 0.000 0.826 28 A HN 0.504 nan 8.150 nan 0.000 0.463 29 A N 0.294 123.108 122.820 -0.009 0.000 2.168 29 A HA 0.005 4.325 4.320 -0.000 0.000 0.215 29 A C 1.337 178.906 177.584 -0.026 0.000 1.152 29 A CA 0.709 52.740 52.037 -0.011 0.000 0.716 29 A CB -0.393 18.605 19.000 -0.003 0.000 0.794 29 A HN 0.447 nan 8.150 nan 0.000 0.465 30 K N 0.444 120.823 120.400 -0.035 0.000 3.358 30 K HA 0.313 4.633 4.320 -0.000 0.000 0.297 30 K C 0.414 176.947 176.600 -0.111 0.000 1.064 30 K CA 0.397 56.648 56.287 -0.059 0.000 1.144 30 K CB -0.278 32.193 32.500 -0.048 0.000 1.289 30 K HN 0.372 nan 8.250 nan 0.000 0.372 31 A N 0.034 122.795 122.820 -0.097 0.000 2.596 31 A HA 0.474 4.794 4.320 -0.000 0.000 0.276 31 A C 0.789 178.328 177.584 -0.076 0.000 0.962 31 A CA 0.099 52.058 52.037 -0.131 0.000 1.010 31 A CB 0.471 19.380 19.000 -0.152 0.000 1.220 31 A HN 0.512 nan 8.150 nan 0.000 0.549 32 G N -1.393 107.379 108.800 -0.047 0.000 1.674 32 G HA2 0.335 4.295 3.960 -0.000 0.000 0.192 32 G HA3 0.335 4.295 3.960 -0.000 0.000 0.192 32 G C 0.928 175.829 174.900 0.003 0.000 1.551 32 G CA 0.356 45.443 45.100 -0.021 0.000 1.320 32 G HN 1.514 nan 8.290 nan 0.000 0.432 33 Y N 1.149 121.467 120.300 0.029 0.000 2.676 33 Y HA 0.554 5.104 4.550 -0.000 0.000 0.488 33 Y C 1.867 177.798 175.900 0.052 0.000 1.324 33 Y CA 1.800 59.939 58.100 0.065 0.000 2.129 33 Y CB -0.973 37.572 38.460 0.143 0.000 1.768 33 Y HN 1.735 nan 8.280 nan 0.000 0.708 34 S N -0.994 114.756 115.700 0.083 0.000 2.747 34 S HA 0.553 5.023 4.470 -0.000 0.000 0.300 34 S C 1.348 175.984 174.600 0.060 0.000 1.121 34 S CA -0.090 58.145 58.200 0.058 0.000 0.995 34 S CB 1.181 64.410 63.200 0.049 0.000 1.113 34 S HN 1.498 nan 8.310 nan 0.000 0.547 35 K N -0.085 120.337 120.400 0.036 0.000 1.978 35 K HA -0.043 4.277 4.320 -0.000 0.000 0.214 35 K C 2.657 179.280 176.600 0.039 0.000 1.049 35 K CA 2.441 58.742 56.287 0.024 0.000 0.939 35 K CB -2.216 30.291 32.500 0.012 0.000 0.721 35 K HN 1.257 nan 8.250 nan 0.000 0.441 36 W N 0.987 122.318 121.300 0.051 0.000 2.338 36 W HA -0.138 4.522 4.660 -0.000 0.000 0.304 36 W C 2.314 178.904 176.519 0.117 0.000 1.212 36 W CA 2.205 59.590 57.345 0.066 0.000 1.264 36 W CB -0.961 28.533 29.460 0.056 0.000 1.142 36 W HN 0.776 nan 8.180 nan 0.000 0.512 37 H N -0.755 118.324 119.070 0.014 0.000 2.333 37 H HA -0.064 4.492 4.556 -0.000 0.000 0.302 37 H C 2.418 177.769 175.328 0.038 0.000 1.075 37 H CA 1.899 57.960 56.048 0.022 0.000 1.348 37 H CB -0.833 28.938 29.762 0.015 0.000 1.393 37 H HN 0.313 nan 8.280 nan 0.000 0.509 38 L N 0.064 121.306 121.223 0.033 0.000 2.103 38 L HA -0.368 3.972 4.340 -0.000 0.000 0.215 38 L C 2.619 179.497 176.870 0.013 0.000 1.080 38 L CA 2.184 57.018 54.840 -0.010 0.000 0.764 38 L CB -0.830 41.238 42.059 0.015 0.000 0.890 38 L HN 0.622 nan 8.230 nan 0.000 0.435 39 Q N 0.750 120.560 119.800 0.018 0.000 1.941 39 Q HA -0.277 4.063 4.340 -0.000 0.000 0.201 39 Q C 2.078 178.120 176.000 0.071 0.000 0.982 39 Q CA 1.945 57.773 55.803 0.042 0.000 0.839 39 Q CB -1.003 27.749 28.738 0.023 0.000 0.904 39 Q HN 0.737 nan 8.270 nan 0.000 0.427 40 R N -0.172 120.349 120.500 0.034 0.000 2.117 40 R HA -0.128 4.212 4.340 -0.000 0.000 0.243 40 R C 2.484 178.769 176.300 -0.024 0.000 1.143 40 R CA 1.976 58.090 56.100 0.024 0.000 0.968 40 R CB -0.729 29.602 30.300 0.052 0.000 0.863 40 R HN 0.572 nan 8.270 nan 0.000 0.444 41 M N 0.721 120.245 119.600 -0.126 0.000 2.200 41 M HA -0.196 4.284 4.480 -0.000 0.000 0.261 41 M C 2.101 178.387 176.300 -0.024 0.000 1.074 41 M CA 2.104 57.304 55.300 -0.166 0.000 1.098 41 M CB -0.310 32.131 32.600 -0.265 0.000 1.268 41 M HN 0.240 nan 8.290 nan 0.000 0.432 42 F N 0.930 120.816 119.950 -0.106 0.000 2.184 42 F HA -0.332 4.195 4.527 0.000 0.000 0.301 42 F C 2.330 178.096 175.800 -0.057 0.000 1.076 42 F CA 1.784 59.739 58.000 -0.074 0.000 1.295 42 F CB -0.176 38.791 39.000 -0.054 0.000 1.026 42 F HN 0.163 nan 8.300 nan 0.000 0.494 43 K N 0.629 121.138 120.400 0.182 0.000 2.029 43 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 43 K C 1.865 178.467 176.600 0.005 0.000 1.042 43 K CA 1.755 58.110 56.287 0.114 0.000 0.949 43 K CB -0.886 31.678 32.500 0.107 0.000 0.740 43 K HN 0.282 nan 8.250 nan 0.000 0.442 44 D N 0.383 120.777 120.400 -0.010 0.000 2.116 44 D HA -0.150 4.490 4.640 -0.000 0.000 0.193 44 D C 1.838 178.106 176.300 -0.053 0.000 0.998 44 D CA 1.598 55.582 54.000 -0.027 0.000 0.836 44 D CB 0.084 40.870 40.800 -0.023 0.000 0.951 44 D HN -0.020 nan 8.370 nan 0.000 0.449 45 V N 0.174 120.033 119.914 -0.090 0.000 2.231 45 V HA -0.281 3.838 4.120 -0.000 0.000 0.239 45 V C 2.761 178.768 176.094 -0.144 0.000 1.035 45 V CA 2.782 65.005 62.300 -0.128 0.000 0.989 45 V CB -1.558 30.151 31.823 -0.190 0.000 0.636 45 V HN 0.508 nan 8.190 nan 0.000 0.457 46 T N -1.369 113.032 114.554 -0.256 0.000 2.881 46 T HA 0.017 4.367 4.350 -0.000 0.000 0.270 46 T C 1.562 176.298 174.700 0.061 0.000 1.068 46 T CA 1.714 63.677 62.100 -0.229 0.000 1.131 46 T CB -0.387 68.150 68.868 -0.552 0.000 0.871 46 T HN 1.593 nan 8.240 nan 0.000 0.479 47 G N 0.747 109.565 108.800 0.029 0.000 2.136 47 G HA2 -0.179 3.780 3.960 -0.000 0.000 0.242 47 G HA3 -0.179 3.780 3.960 -0.000 0.000 0.242 47 G C -0.206 174.638 174.900 -0.092 0.000 0.989 47 G CA 0.239 45.342 45.100 0.006 0.000 0.682 47 G HN 0.878 nan 8.290 nan 0.000 0.522 48 H N -0.520 118.539 119.070 -0.019 0.000 2.851 48 H HA 0.729 5.285 4.556 -0.000 0.000 0.372 48 H C 0.283 175.753 175.328 0.236 0.000 1.158 48 H CA 0.027 56.122 56.048 0.079 0.000 1.159 48 H CB 1.717 31.519 29.762 0.066 0.000 1.757 48 H HN 0.589 nan 8.280 nan 0.000 0.546 49 A N 2.773 125.764 122.820 0.285 0.000 2.362 49 A HA 0.201 4.521 4.320 -0.000 0.000 0.276 49 A C 1.500 179.163 177.584 0.132 0.000 1.153 49 A CA -0.398 51.760 52.037 0.202 0.000 0.813 49 A CB -0.193 18.861 19.000 0.089 0.000 1.081 49 A HN 0.998 nan 8.150 nan 0.000 0.507 50 I N 3.087 123.519 120.570 -0.231 0.000 2.145 50 I HA -0.278 3.892 4.170 -0.000 0.000 0.244 50 I C 2.165 178.144 176.117 -0.229 0.000 1.075 50 I CA 2.384 63.219 61.300 -0.776 0.000 1.332 50 I CB -0.214 37.080 38.000 -1.178 0.000 1.033 50 I HN 0.742 nan 8.210 nan 0.000 0.410 51 G N -0.155 108.564 108.800 -0.134 0.000 2.446 51 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.217 51 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.217 51 G C 1.714 176.608 174.900 -0.010 0.000 1.168 51 G CA 0.861 45.923 45.100 -0.063 0.000 0.771 51 G HN 0.607 nan 8.290 nan 0.000 0.551 52 A N -0.211 122.628 122.820 0.031 0.000 1.898 52 A HA 0.018 4.338 4.320 -0.000 0.000 0.216 52 A C 2.191 179.831 177.584 0.092 0.000 1.181 52 A CA 1.703 53.771 52.037 0.052 0.000 0.620 52 A CB -0.685 18.356 19.000 0.067 0.000 0.819 52 A HN 0.477 nan 8.150 nan 0.000 0.442 53 Y N 0.806 121.125 120.300 0.032 0.000 2.070 53 Y HA -0.242 4.308 4.550 -0.000 0.000 0.280 53 Y C 2.029 177.940 175.900 0.019 0.000 1.148 53 Y CA 1.942 60.077 58.100 0.059 0.000 1.125 53 Y CB -0.448 38.112 38.460 0.166 0.000 0.975 53 Y HN 0.259 nan 8.280 nan 0.000 0.492 54 I N 0.150 120.727 120.570 0.011 0.000 2.300 54 I HA -0.390 3.780 4.170 -0.000 0.000 0.252 54 I C 2.739 178.783 176.117 -0.121 0.000 1.119 54 I CA 1.718 62.959 61.300 -0.097 0.000 1.384 54 I CB -0.518 37.474 38.000 -0.014 0.000 1.062 54 I HN 0.274 nan 8.210 nan 0.000 0.426 55 R N 1.051 121.503 120.500 -0.080 0.000 2.075 55 R HA -0.184 4.156 4.340 -0.000 0.000 0.230 55 R C 2.474 178.752 176.300 -0.037 0.000 1.140 55 R CA 1.824 57.895 56.100 -0.049 0.000 0.928 55 R CB -0.382 29.904 30.300 -0.024 0.000 0.834 55 R HN 0.343 nan 8.270 nan 0.000 0.429 56 A N 1.095 123.855 122.820 -0.101 0.000 1.986 56 A HA -0.173 4.147 4.320 -0.000 0.000 0.220 56 A C 2.107 179.585 177.584 -0.177 0.000 1.171 56 A CA 1.304 53.251 52.037 -0.150 0.000 0.640 56 A CB -0.473 18.419 19.000 -0.179 0.000 0.811 56 A HN 0.275 nan 8.150 nan 0.000 0.451 57 R N -0.657 119.671 120.500 -0.287 0.000 2.115 57 R HA -0.010 4.330 4.340 -0.000 0.000 0.226 57 R C 2.253 178.470 176.300 -0.138 0.000 1.100 57 R CA 1.160 57.096 56.100 -0.273 0.000 0.980 57 R CB -0.327 29.724 30.300 -0.415 0.000 0.875 57 R HN 0.588 nan 8.270 nan 0.000 0.445 58 R N 0.262 120.720 120.500 -0.072 0.000 2.073 58 R HA 0.044 4.384 4.340 -0.000 0.000 0.229 58 R C 2.449 178.740 176.300 -0.014 0.000 1.120 58 R CA 0.797 56.880 56.100 -0.029 0.000 0.967 58 R CB -0.271 30.126 30.300 0.162 0.000 0.862 58 R HN 0.136 nan 8.270 nan 0.000 0.436 59 L N 0.191 121.515 121.223 0.170 0.000 2.017 59 L HA -0.179 4.161 4.340 -0.000 0.000 0.208 59 L C 2.439 179.456 176.870 0.245 0.000 1.073 59 L CA 1.250 56.258 54.840 0.280 0.000 0.745 59 L CB -0.490 41.690 42.059 0.202 0.000 0.894 59 L HN 0.153 nan 8.230 nan 0.000 0.432 60 S N -0.382 115.419 115.700 0.169 0.000 2.365 60 S HA -0.187 4.283 4.470 -0.000 0.000 0.225 60 S C 2.000 176.634 174.600 0.057 0.000 1.039 60 S CA 1.263 59.590 58.200 0.211 0.000 1.033 60 S CB -0.142 63.112 63.200 0.090 0.000 0.887 60 S HN 0.280 nan 8.310 nan 0.000 0.447 61 K N 1.160 121.485 120.400 -0.125 0.000 2.057 61 K HA 0.027 4.347 4.320 -0.000 0.000 0.207 61 K C 2.443 178.847 176.600 -0.326 0.000 1.049 61 K CA 0.983 57.114 56.287 -0.260 0.000 0.931 61 K CB -0.661 31.538 32.500 -0.501 0.000 0.714 61 K HN 0.243 nan 8.250 nan 0.000 0.440 62 S N 0.985 116.447 115.700 -0.397 0.000 2.370 62 S HA -0.178 4.292 4.470 -0.000 0.000 0.226 62 S C 2.086 176.709 174.600 0.037 0.000 1.033 62 S CA 1.426 59.545 58.200 -0.136 0.000 1.011 62 S CB -0.214 63.111 63.200 0.209 0.000 0.852 62 S HN 0.464 nan 8.310 nan 0.000 0.457 63 A N 0.872 123.740 122.820 0.080 0.000 1.902 63 A HA -0.038 4.282 4.320 -0.000 0.000 0.217 63 A C 2.317 180.031 177.584 0.216 0.000 1.181 63 A CA 1.454 53.520 52.037 0.048 0.000 0.623 63 A CB -0.794 17.977 19.000 -0.382 0.000 0.818 63 A HN 0.357 nan 8.150 nan 0.000 0.443 64 V N -0.219 119.762 119.914 0.111 0.000 2.427 64 V HA -0.213 3.907 4.120 -0.000 0.000 0.248 64 V C 2.994 179.018 176.094 -0.116 0.000 1.051 64 V CA 1.804 64.095 62.300 -0.016 0.000 1.048 64 V CB -1.119 30.683 31.823 -0.035 0.000 0.666 64 V HN 0.602 nan 8.190 nan 0.000 0.456 65 A N -0.393 122.391 122.820 -0.060 0.000 1.969 65 A HA -0.079 4.241 4.320 -0.000 0.000 0.218 65 A C 2.190 179.719 177.584 -0.092 0.000 1.169 65 A CA 1.371 53.363 52.037 -0.075 0.000 0.635 65 A CB -0.424 18.586 19.000 0.017 0.000 0.810 65 A HN 0.509 nan 8.150 nan 0.000 0.445 66 L N -1.109 120.096 121.223 -0.030 0.000 2.141 66 L HA -0.128 4.212 4.340 -0.000 0.000 0.209 66 L C 2.770 179.610 176.870 -0.050 0.000 1.094 66 L CA 0.829 55.659 54.840 -0.016 0.000 0.763 66 L CB -0.379 41.730 42.059 0.083 0.000 0.908 66 L HN 0.283 nan 8.230 nan 0.000 0.437 67 R N -0.019 120.430 120.500 -0.085 0.000 2.080 67 R HA 0.061 4.401 4.340 -0.000 0.000 0.222 67 R C 2.104 178.230 176.300 -0.290 0.000 1.107 67 R CA 0.987 56.957 56.100 -0.216 0.000 0.980 67 R CB -0.450 29.606 30.300 -0.407 0.000 0.879 67 R HN 0.358 nan 8.270 nan 0.000 0.439 68 L N 0.606 121.624 121.223 -0.342 0.000 2.307 68 L HA 0.055 4.395 4.340 -0.000 0.000 0.211 68 L C 1.285 177.962 176.870 -0.322 0.000 1.099 68 L CA 0.632 55.253 54.840 -0.366 0.000 0.816 68 L CB -0.156 41.626 42.059 -0.460 0.000 0.952 68 L HN 0.199 nan 8.230 nan 0.000 0.455 69 T N -4.095 110.285 114.554 -0.290 0.000 2.938 69 T HA 0.603 4.953 4.350 -0.000 0.000 0.285 69 T C 0.582 175.106 174.700 -0.293 0.000 1.028 69 T CA -0.130 61.771 62.100 -0.332 0.000 1.005 69 T CB 2.440 71.132 68.868 -0.294 0.000 1.157 69 T HN -0.019 nan 8.240 nan 0.000 0.550 70 A N 0.195 122.820 122.820 -0.326 0.000 2.303 70 A HA 0.323 4.643 4.320 -0.000 0.000 0.217 70 A C 1.175 178.639 177.584 -0.201 0.000 1.205 70 A CA -0.430 51.450 52.037 -0.262 0.000 0.875 70 A CB -0.380 18.441 19.000 -0.298 0.000 0.910 70 A HN 0.803 nan 8.150 nan 0.000 0.501 71 R N 1.120 121.498 120.500 -0.203 0.000 2.740 71 R HA 0.127 4.467 4.340 -0.000 0.000 0.263 71 R C -2.313 173.902 176.300 -0.143 0.000 0.997 71 R CA -0.707 55.294 56.100 -0.166 0.000 1.108 71 R CB -0.225 29.973 30.300 -0.170 0.000 0.969 71 R HN 0.282 nan 8.270 nan 0.000 0.431 72 P HA 0.057 nan 4.420 nan 0.000 0.277 72 P C 0.604 177.822 177.300 -0.138 0.000 1.240 72 P CA -0.188 62.844 63.100 -0.113 0.000 0.798 72 P CB 0.573 32.217 31.700 -0.093 0.000 0.979 73 I N 0.567 121.059 120.570 -0.129 0.000 2.502 73 I HA -0.252 3.918 4.170 -0.000 0.000 0.258 73 I C 2.177 178.144 176.117 -0.250 0.000 1.172 73 I CA 1.128 62.325 61.300 -0.171 0.000 1.430 73 I CB -0.506 37.442 38.000 -0.087 0.000 1.086 73 I HN 0.286 nan 8.210 nan 0.000 0.440 74 L N 0.998 122.118 121.223 -0.173 0.000 2.044 74 L HA -0.155 4.185 4.340 -0.000 0.000 0.205 74 L C 1.773 178.528 176.870 -0.192 0.000 1.075 74 L CA 2.000 56.740 54.840 -0.166 0.000 0.747 74 L CB -0.511 41.490 42.059 -0.096 0.000 0.903 74 L HN 0.084 nan 8.230 nan 0.000 0.435 75 D N -0.392 119.908 120.400 -0.167 0.000 2.149 75 D HA -0.212 4.428 4.640 -0.000 0.000 0.198 75 D C 2.227 178.409 176.300 -0.197 0.000 0.990 75 D CA 1.832 55.736 54.000 -0.160 0.000 0.839 75 D CB -0.104 40.611 40.800 -0.140 0.000 0.948 75 D HN 0.392 nan 8.370 nan 0.000 0.460 76 I N 0.634 121.063 120.570 -0.236 0.000 2.193 76 I HA -0.210 3.960 4.170 -0.000 0.000 0.240 76 I C 2.436 178.390 176.117 -0.272 0.000 1.084 76 I CA 0.934 62.109 61.300 -0.208 0.000 1.365 76 I CB -0.311 37.561 38.000 -0.212 0.000 1.064 76 I HN -0.028 nan 8.210 nan 0.000 0.410 77 A N 0.974 123.386 122.820 -0.680 0.000 1.940 77 A HA -0.177 4.143 4.320 -0.000 0.000 0.219 77 A C 2.311 179.810 177.584 -0.141 0.000 1.176 77 A CA 1.539 53.070 52.037 -0.844 0.000 0.631 77 A CB -0.868 17.454 19.000 -1.131 0.000 0.814 77 A HN 0.396 nan 8.150 nan 0.000 0.446 78 L N -1.195 119.939 121.223 -0.148 0.000 2.072 78 L HA -0.209 4.131 4.340 -0.000 0.000 0.205 78 L C 2.887 179.710 176.870 -0.078 0.000 1.079 78 L CA 1.688 56.493 54.840 -0.058 0.000 0.752 78 L CB -0.578 41.432 42.059 -0.081 0.000 0.906 78 L HN 0.602 nan 8.230 nan 0.000 0.436 79 Q N 0.207 119.899 119.800 -0.181 0.000 2.135 79 Q HA -0.219 4.121 4.340 -0.000 0.000 0.204 79 Q C 0.722 176.486 176.000 -0.394 0.000 0.981 79 Q CA 1.649 57.251 55.803 -0.336 0.000 0.856 79 Q CB -0.046 28.376 28.738 -0.527 0.000 0.902 79 Q HN 0.515 nan 8.270 nan 0.000 0.425 80 Y N 0.597 120.923 120.300 0.043 0.000 2.955 80 Y HA 0.237 4.787 4.550 -0.000 0.000 0.386 80 Y C 0.038 176.015 175.900 0.128 0.000 1.069 80 Y CA -0.541 57.637 58.100 0.129 0.000 1.764 80 Y CB 0.307 38.924 38.460 0.262 0.000 1.646 80 Y HN 0.056 nan 8.280 nan 0.000 0.486 81 R N -1.654 118.899 120.500 0.089 0.000 3.913 81 R HA -0.261 4.079 4.340 -0.000 0.000 0.308 81 R C -0.639 175.656 176.300 -0.008 0.000 1.225 81 R CA 0.585 56.690 56.100 0.009 0.000 0.869 81 R CB -2.644 27.625 30.300 -0.051 0.000 1.266 81 R HN 0.395 nan 8.270 nan 0.000 0.534 82 F N 0.832 120.823 119.950 0.068 0.000 2.450 82 F HA 0.015 4.542 4.527 -0.000 0.000 0.339 82 F C 2.138 177.971 175.800 0.055 0.000 1.146 82 F CA 0.209 58.267 58.000 0.097 0.000 1.267 82 F CB 0.525 39.630 39.000 0.175 0.000 1.178 82 F HN -0.121 nan 8.300 nan 0.000 0.585 83 D N 0.142 120.691 120.400 0.247 0.000 2.088 83 D HA -0.076 4.563 4.640 -0.000 0.000 0.191 83 D C 0.555 176.936 176.300 0.135 0.000 0.992 83 D CA 2.080 56.167 54.000 0.146 0.000 0.831 83 D CB -0.068 40.809 40.800 0.127 0.000 0.973 83 D HN 0.446 nan 8.370 nan 0.000 0.447 84 S N -2.256 113.544 115.700 0.166 0.000 2.752 84 S HA 0.224 4.694 4.470 -0.000 0.000 0.284 84 S C 0.361 175.043 174.600 0.137 0.000 1.189 84 S CA -0.887 57.380 58.200 0.110 0.000 0.835 84 S CB 1.553 64.800 63.200 0.079 0.000 1.192 84 S HN -0.010 nan 8.310 nan 0.000 0.506 85 Q N -0.307 119.544 119.800 0.086 0.000 2.234 85 Q HA -0.148 4.192 4.340 -0.000 0.000 0.206 85 Q C 1.754 177.839 176.000 0.141 0.000 0.980 85 Q CA 1.399 57.271 55.803 0.114 0.000 0.869 85 Q CB -0.178 28.594 28.738 0.057 0.000 0.912 85 Q HN 0.557 nan 8.270 nan 0.000 0.436 86 Q N -0.409 119.453 119.800 0.104 0.000 1.993 86 Q HA -0.118 4.222 4.340 -0.000 0.000 0.202 86 Q C 2.078 178.139 176.000 0.102 0.000 0.984 86 Q CA 1.854 57.707 55.803 0.083 0.000 0.837 86 Q CB -0.461 28.317 28.738 0.067 0.000 0.902 86 Q HN 0.390 nan 8.270 nan 0.000 0.423 87 T N 1.434 116.081 114.554 0.155 0.000 2.607 87 T HA -0.189 4.161 4.350 -0.000 0.000 0.267 87 T C 1.562 176.392 174.700 0.217 0.000 1.049 87 T CA 1.561 63.788 62.100 0.211 0.000 1.162 87 T CB -0.735 68.314 68.868 0.303 0.000 0.863 87 T HN 0.282 nan 8.240 nan 0.000 0.424 88 F N 2.266 122.238 119.950 0.036 0.000 2.087 88 F HA -0.240 4.287 4.527 -0.000 0.000 0.299 88 F C 2.420 178.116 175.800 -0.174 0.000 1.100 88 F CA 1.837 59.610 58.000 -0.380 0.000 1.226 88 F CB -1.119 37.582 39.000 -0.499 0.000 0.983 88 F HN 0.110 nan 8.300 nan 0.000 0.479 89 T N 1.186 115.624 114.554 -0.193 0.000 2.708 89 T HA -0.167 4.183 4.350 -0.000 0.000 0.266 89 T C 2.030 176.667 174.700 -0.104 0.000 1.037 89 T CA 1.663 63.636 62.100 -0.211 0.000 1.146 89 T CB -0.272 68.563 68.868 -0.054 0.000 0.865 89 T HN 0.299 nan 8.240 nan 0.000 0.435 90 R N 1.338 121.819 120.500 -0.030 0.000 2.070 90 R HA 0.006 4.346 4.340 -0.000 0.000 0.233 90 R C 2.897 179.195 176.300 -0.003 0.000 1.137 90 R CA 1.424 57.527 56.100 0.004 0.000 0.945 90 R CB -0.742 29.579 30.300 0.035 0.000 0.845 90 R HN 0.375 nan 8.270 nan 0.000 0.430 91 A N 0.970 123.800 122.820 0.018 0.000 1.940 91 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 91 A C 2.010 179.561 177.584 -0.054 0.000 1.176 91 A CA 1.251 53.313 52.037 0.042 0.000 0.631 91 A CB -0.650 18.499 19.000 0.248 0.000 0.814 91 A HN 0.330 nan 8.150 nan 0.000 0.446 92 F N 0.596 120.348 119.950 -0.331 0.000 2.146 92 F HA -0.103 4.424 4.527 -0.000 0.000 0.298 92 F C 2.185 177.916 175.800 -0.114 0.000 1.096 92 F CA 1.972 59.774 58.000 -0.329 0.000 1.275 92 F CB -0.043 38.532 39.000 -0.709 0.000 1.008 92 F HN 0.135 nan 8.300 nan 0.000 0.480 93 K N -0.313 120.099 120.400 0.020 0.000 2.211 93 K HA -0.135 4.185 4.320 -0.000 0.000 0.203 93 K C 2.072 178.650 176.600 -0.036 0.000 1.050 93 K CA 0.697 56.997 56.287 0.022 0.000 0.945 93 K CB -0.099 32.424 32.500 0.038 0.000 0.732 93 K HN 0.094 nan 8.250 nan 0.000 0.451 94 K N 1.393 121.750 120.400 -0.071 0.000 2.002 94 K HA -0.190 4.130 4.320 -0.000 0.000 0.209 94 K C 2.171 178.682 176.600 -0.148 0.000 1.048 94 K CA 1.488 57.726 56.287 -0.082 0.000 0.930 94 K CB -0.189 32.266 32.500 -0.076 0.000 0.714 94 K HN 0.243 nan 8.250 nan 0.000 0.438 95 Q N -0.869 118.750 119.800 -0.301 0.000 2.020 95 Q HA -0.062 4.278 4.340 -0.000 0.000 0.198 95 Q C 1.315 176.945 176.000 -0.617 0.000 0.974 95 Q CA 1.440 56.900 55.803 -0.572 0.000 0.829 95 Q CB 0.095 28.299 28.738 -0.889 0.000 0.894 95 Q HN 0.215 nan 8.270 nan 0.000 0.433 96 F N -0.371 119.395 119.950 -0.308 0.000 2.660 96 F HA 0.415 4.942 4.527 -0.000 0.000 0.302 96 F C 0.692 176.570 175.800 0.129 0.000 1.103 96 F CA 0.121 58.090 58.000 -0.051 0.000 1.340 96 F CB 0.356 39.103 39.000 -0.422 0.000 1.048 96 F HN 0.063 nan 8.300 nan 0.000 0.551 97 A N 1.106 124.038 122.820 0.186 0.000 2.511 97 A HA -0.232 4.088 4.320 -0.000 0.000 0.297 97 A C 0.302 177.929 177.584 0.072 0.000 1.476 97 A CA 1.506 53.594 52.037 0.084 0.000 0.757 97 A CB -1.862 17.133 19.000 -0.009 0.000 1.072 97 A HN 0.626 nan 8.150 nan 0.000 0.413 98 Q N -1.486 118.392 119.800 0.130 0.000 2.776 98 Q HA 0.502 4.842 4.340 -0.000 0.000 0.289 98 Q C -0.176 175.961 176.000 0.229 0.000 0.912 98 Q CA -0.120 55.781 55.803 0.163 0.000 0.789 98 Q CB 0.932 29.804 28.738 0.222 0.000 1.498 98 Q HN 1.217 nan 8.270 nan 0.000 0.408 99 T N -1.074 113.591 114.554 0.185 0.000 2.909 99 T HA 0.420 4.770 4.350 -0.000 0.000 0.289 99 T C -1.858 172.929 174.700 0.146 0.000 1.005 99 T CA -1.229 60.960 62.100 0.149 0.000 1.084 99 T CB 0.996 69.904 68.868 0.065 0.000 0.975 99 T HN 0.406 nan 8.240 nan 0.000 0.509 100 P HA -0.168 nan 4.420 nan 0.000 0.215 100 P C 1.688 178.958 177.300 -0.049 0.000 1.157 100 P CA 1.787 64.667 63.100 -0.367 0.000 0.874 100 P CB -0.415 30.916 31.700 -0.616 0.000 0.790 101 A N 0.090 122.893 122.820 -0.027 0.000 1.892 101 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 101 A C 2.442 180.058 177.584 0.053 0.000 1.188 101 A CA 1.792 53.834 52.037 0.008 0.000 0.631 101 A CB -1.704 17.297 19.000 0.002 0.000 0.822 101 A HN 0.147 nan 8.150 nan 0.000 0.447 102 L N -2.475 118.797 121.223 0.081 0.000 2.201 102 L HA -0.136 4.204 4.340 -0.000 0.000 0.212 102 L C 2.503 179.455 176.870 0.137 0.000 1.105 102 L CA 1.275 56.169 54.840 0.091 0.000 0.775 102 L CB -0.448 41.663 42.059 0.087 0.000 0.913 102 L HN 0.609 nan 8.230 nan 0.000 0.440 103 Y N 0.720 121.058 120.300 0.063 0.000 2.314 103 Y HA -0.200 4.350 4.550 -0.000 0.000 0.293 103 Y C 2.785 178.734 175.900 0.080 0.000 1.129 103 Y CA 1.368 59.529 58.100 0.102 0.000 1.201 103 Y CB -0.006 38.565 38.460 0.184 0.000 0.999 103 Y HN 0.023 nan 8.280 nan 0.000 0.541 104 R N 0.064 120.658 120.500 0.157 0.000 2.127 104 R HA -0.035 4.305 4.340 -0.000 0.000 0.217 104 R C 2.438 178.740 176.300 0.005 0.000 1.074 104 R CA 0.798 56.931 56.100 0.056 0.000 0.991 104 R CB -0.244 30.077 30.300 0.035 0.000 0.895 104 R HN 0.210 nan 8.270 nan 0.000 0.450 105 R N 0.588 121.098 120.500 0.016 0.000 2.093 105 R HA 0.025 4.365 4.340 -0.000 0.000 0.224 105 R C 0.318 176.620 176.300 0.003 0.000 1.101 105 R CA 0.717 56.822 56.100 0.007 0.000 0.979 105 R CB -0.190 30.119 30.300 0.014 0.000 0.877 105 R HN 0.096 nan 8.270 nan 0.000 0.441 106 S N 1.608 117.307 115.700 -0.002 0.000 2.998 106 S HA -0.015 4.455 4.470 -0.000 0.000 0.348 106 S C -1.717 172.886 174.600 0.005 0.000 1.210 106 S CA -1.021 57.175 58.200 -0.006 0.000 1.118 106 S CB 0.832 64.011 63.200 -0.034 0.000 0.832 106 S HN 0.145 nan 8.310 nan 0.000 0.516 107 P HA -0.112 nan 4.420 nan 0.000 0.214 107 P C 0.178 177.507 177.300 0.048 0.000 1.163 107 P CA 1.241 64.356 63.100 0.026 0.000 0.889 107 P CB 0.116 31.828 31.700 0.021 0.000 0.790 108 E N -1.988 118.242 120.200 0.050 0.000 2.314 108 E HA 0.273 4.623 4.350 -0.000 0.000 0.262 108 E C -0.821 175.867 176.600 0.146 0.000 1.093 108 E CA -0.464 55.988 56.400 0.087 0.000 0.908 108 E CB 0.681 30.412 29.700 0.051 0.000 1.091 108 E HN 0.051 nan 8.360 nan 0.000 0.425 109 W N 0.979 122.254 121.300 -0.043 0.000 3.129 109 W HA 0.280 4.940 4.660 -0.000 0.000 0.333 109 W C -1.026 175.497 176.519 0.006 0.000 1.141 109 W CA -0.279 57.026 57.345 -0.067 0.000 1.224 109 W CB 1.337 30.767 29.460 -0.050 0.000 1.393 109 W HN 0.543 nan 8.180 nan 0.000 0.499 110 S N 2.514 117.781 115.700 -0.723 0.000 2.740 110 S HA 0.832 5.302 4.470 -0.000 0.000 0.300 110 S C -0.389 173.611 174.600 -1.001 0.000 1.147 110 S CA -0.374 57.471 58.200 -0.591 0.000 0.871 110 S CB 1.668 64.735 63.200 -0.221 0.000 1.173 110 S HN 1.112 nan 8.310 nan 0.000 0.510 111 A N 0.231 122.749 122.820 -0.502 0.000 2.708 111 A HA 0.422 4.742 4.320 -0.000 0.000 0.293 111 A C 0.859 178.380 177.584 -0.104 0.000 1.303 111 A CA -0.549 51.277 52.037 -0.352 0.000 0.949 111 A CB -1.210 17.684 19.000 -0.178 0.000 1.121 111 A HN 0.883 nan 8.150 nan 0.000 0.542 112 F N 1.130 121.000 119.950 -0.134 0.000 2.063 112 F HA -0.205 4.321 4.527 -0.000 0.000 0.297 112 F C 1.665 177.435 175.800 -0.050 0.000 1.099 112 F CA 2.352 60.321 58.000 -0.051 0.000 1.220 112 F CB -0.227 38.769 39.000 -0.007 0.000 0.972 112 F HN 0.267 nan 8.300 nan 0.000 0.487 113 G N -0.517 108.046 108.800 -0.396 0.000 4.100 113 G HA2 0.364 4.324 3.960 -0.000 0.000 0.294 113 G HA3 0.364 4.324 3.960 -0.000 0.000 0.294 113 G C -0.568 174.019 174.900 -0.523 0.000 1.040 113 G CA -0.226 44.391 45.100 -0.805 0.000 0.829 113 G HN 0.136 nan 8.290 nan 0.000 0.505 114 I N 0.887 121.406 120.570 -0.085 0.000 2.441 114 I HA 0.353 4.523 4.170 -0.000 0.000 0.287 114 I C 0.453 176.523 176.117 -0.079 0.000 1.049 114 I CA -0.744 60.586 61.300 0.049 0.000 1.381 114 I CB 1.434 39.547 38.000 0.188 0.000 1.409 114 I HN -0.042 nan 8.210 nan 0.000 0.523 115 R N 8.294 128.739 120.500 -0.092 0.000 2.230 115 R HA 0.470 4.810 4.340 -0.000 0.000 0.337 115 R C -2.650 173.617 176.300 -0.055 0.000 1.063 115 R CA -1.936 54.108 56.100 -0.093 0.000 0.935 115 R CB 0.381 30.599 30.300 -0.137 0.000 1.121 115 R HN 0.252 nan 8.270 nan 0.000 0.486 116 P HA 0.152 nan 4.420 nan 0.000 0.275 116 P C -2.510 174.775 177.300 -0.025 0.000 1.227 116 P CA -1.164 61.913 63.100 -0.038 0.000 0.781 116 P CB 0.396 32.062 31.700 -0.056 0.000 0.906 117 P HA -0.050 nan 4.420 nan 0.000 0.267 117 P C -0.328 176.994 177.300 0.036 0.000 1.195 117 P CA 0.521 63.657 63.100 0.061 0.000 0.773 117 P CB 0.558 32.263 31.700 0.008 0.000 0.837 118 L N 3.189 124.484 121.223 0.120 0.000 2.397 118 L HA 0.197 4.537 4.340 -0.000 0.000 0.271 118 L C 1.324 178.138 176.870 -0.092 0.000 1.148 118 L CA -0.142 54.655 54.840 -0.071 0.000 0.825 118 L CB 0.233 42.138 42.059 -0.256 0.000 1.117 118 L HN 0.224 nan 8.230 nan 0.000 0.456 119 R N 4.721 125.158 120.500 -0.105 0.000 2.335 119 R HA 0.247 4.587 4.340 -0.000 0.000 0.302 119 R C 0.643 176.926 176.300 -0.028 0.000 1.147 119 R CA -0.372 55.696 56.100 -0.053 0.000 1.111 119 R CB 0.767 31.047 30.300 -0.033 0.000 1.122 119 R HN 0.724 nan 8.270 nan 0.000 0.557 120 L N 0.214 121.413 121.223 -0.040 0.000 2.261 120 L HA -0.142 4.198 4.340 -0.000 0.000 0.216 120 L C 1.493 178.358 176.870 -0.007 0.000 1.114 120 L CA 1.842 56.655 54.840 -0.046 0.000 0.777 120 L CB 0.034 42.058 42.059 -0.058 0.000 0.910 120 L HN 0.664 nan 8.230 nan 0.000 0.440 121 G N -0.701 108.116 108.800 0.029 0.000 2.890 121 G HA2 0.160 4.120 3.960 -0.000 0.000 0.199 121 G HA3 0.160 4.120 3.960 -0.000 0.000 0.199 121 G C -0.830 174.114 174.900 0.073 0.000 1.729 121 G CA -0.252 44.874 45.100 0.042 0.000 0.767 121 G HN 0.218 nan 8.290 nan 0.000 0.804 122 E N 1.021 121.270 120.200 0.083 0.000 2.167 122 E HA 0.452 4.802 4.350 -0.000 0.000 0.247 122 E C -1.235 175.449 176.600 0.139 0.000 0.961 122 E CA -1.018 55.436 56.400 0.089 0.000 0.797 122 E CB 0.808 30.538 29.700 0.050 0.000 1.182 122 E HN 0.185 nan 8.360 nan 0.000 0.437 123 F N 2.985 122.954 119.950 0.032 0.000 2.444 123 F HA 0.328 4.855 4.527 -0.000 0.000 0.360 123 F C -0.004 175.827 175.800 0.053 0.000 1.106 123 F CA -1.044 56.981 58.000 0.043 0.000 1.170 123 F CB 0.824 39.849 39.000 0.041 0.000 1.113 123 F HN 0.246 nan 8.300 nan 0.000 0.521 124 T N 5.458 119.681 114.554 -0.551 0.000 2.811 124 T HA 0.279 4.629 4.350 -0.000 0.000 0.309 124 T C 0.050 174.212 174.700 -0.897 0.000 1.005 124 T CA -0.787 60.983 62.100 -0.550 0.000 0.955 124 T CB 0.227 68.972 68.868 -0.205 0.000 0.970 124 T HN 0.828 nan 8.240 nan 0.000 0.496 125 M N 4.679 123.680 119.600 -0.998 0.000 2.217 125 M HA 0.262 4.742 4.480 -0.000 0.000 0.352 125 M C -2.099 174.171 176.300 -0.051 0.000 1.376 125 M CA -1.563 53.403 55.300 -0.558 0.000 1.107 125 M CB 0.262 32.757 32.600 -0.174 0.000 1.723 125 M HN 0.350 nan 8.290 nan 0.000 0.461 126 P HA -0.120 nan 4.420 nan 0.000 0.266 126 P C -1.121 176.387 177.300 0.346 0.000 1.180 126 P CA 0.275 63.554 63.100 0.297 0.000 0.765 126 P CB 0.340 32.356 31.700 0.528 0.000 0.806 127 E N 2.883 123.235 120.200 0.254 0.000 2.414 127 E HA 0.014 4.364 4.350 -0.000 0.000 0.263 127 E C -0.124 176.605 176.600 0.215 0.000 1.000 127 E CA -0.183 56.324 56.400 0.179 0.000 0.914 127 E CB 0.248 29.979 29.700 0.051 0.000 0.948 127 E HN 0.532 nan 8.360 nan 0.000 0.444 128 H N 2.134 121.170 119.070 -0.057 0.000 2.980 128 H HA 0.687 5.243 4.556 -0.000 0.000 0.367 128 H C -1.426 173.734 175.328 -0.280 0.000 1.206 128 H CA -1.233 54.613 56.048 -0.337 0.000 1.126 128 H CB 1.604 30.994 29.762 -0.621 0.000 1.838 128 H HN 0.374 nan 8.280 nan 0.000 0.552 129 K N 1.078 121.188 120.400 -0.483 0.000 2.551 129 K HA 0.493 4.813 4.320 -0.000 0.000 0.269 129 K C -2.115 174.262 176.600 -0.372 0.000 0.949 129 K CA -0.509 55.579 56.287 -0.331 0.000 0.849 129 K CB 2.031 34.419 32.500 -0.186 0.000 1.411 129 K HN 0.376 nan 8.250 nan 0.000 0.432 130 F N 2.586 122.502 119.950 -0.056 0.000 2.420 130 F HA 0.554 5.081 4.527 -0.000 0.000 0.342 130 F C 0.013 175.820 175.800 0.011 0.000 1.113 130 F CA -0.416 57.583 58.000 -0.003 0.000 1.059 130 F CB 1.685 40.695 39.000 0.017 0.000 1.128 130 F HN 0.252 nan 8.300 nan 0.000 0.475 131 V N -0.295 119.715 119.914 0.161 0.000 3.130 131 V HA 0.834 4.954 4.120 -0.000 0.000 0.310 131 V C -0.794 175.406 176.094 0.176 0.000 1.158 131 V CA -0.754 61.623 62.300 0.127 0.000 1.029 131 V CB 1.695 33.553 31.823 0.058 0.000 1.057 131 V HN 0.709 nan 8.190 nan 0.000 0.436 132 T N 2.686 117.324 114.554 0.139 0.000 2.812 132 T HA 0.728 5.078 4.350 -0.000 0.000 0.282 132 T C -0.814 173.966 174.700 0.134 0.000 0.990 132 T CA -0.436 61.759 62.100 0.158 0.000 0.960 132 T CB 0.696 69.630 68.868 0.110 0.000 0.948 132 T HN 0.770 nan 8.240 nan 0.000 0.438 133 L N 3.466 124.798 121.223 0.181 0.000 2.332 133 L HA 0.696 5.036 4.340 -0.000 0.000 0.269 133 L C 0.234 177.168 176.870 0.106 0.000 1.016 133 L CA -1.079 53.825 54.840 0.107 0.000 0.809 133 L CB 1.835 43.919 42.059 0.041 0.000 1.280 133 L HN 0.667 nan 8.230 nan 0.000 0.447 134 E N -0.172 120.065 120.200 0.061 0.000 2.256 134 E HA 0.218 4.568 4.350 -0.000 0.000 0.267 134 E C -1.463 175.154 176.600 0.028 0.000 0.892 134 E CA -1.031 55.398 56.400 0.048 0.000 0.775 134 E CB 1.547 31.267 29.700 0.034 0.000 1.207 134 E HN 0.385 nan 8.360 nan 0.000 0.420 135 D N 1.987 122.402 120.400 0.025 0.000 2.772 135 D HA -0.038 4.602 4.640 -0.000 0.000 0.227 135 D C -0.754 175.533 176.300 -0.021 0.000 1.114 135 D CA 1.036 55.038 54.000 0.004 0.000 0.832 135 D CB 0.273 41.075 40.800 0.004 0.000 1.154 135 D HN 0.177 nan 8.370 nan 0.000 0.514 136 T N 4.287 118.808 114.554 -0.055 0.000 2.847 136 T HA 0.412 4.762 4.350 -0.000 0.000 0.291 136 T C -2.537 172.087 174.700 -0.126 0.000 0.998 136 T CA -1.525 60.520 62.100 -0.090 0.000 0.967 136 T CB 1.977 70.766 68.868 -0.132 0.000 0.954 136 T HN 0.045 nan 8.240 nan 0.000 0.441 137 P HA 0.408 nan 4.420 nan 0.000 0.271 137 P C -0.769 176.447 177.300 -0.140 0.000 1.220 137 P CA -0.267 62.775 63.100 -0.097 0.000 0.768 137 P CB 0.548 32.213 31.700 -0.059 0.000 0.848 138 L N 2.998 124.123 121.223 -0.163 0.000 2.277 138 L HA 0.661 5.001 4.340 -0.000 0.000 0.254 138 L C -0.599 176.182 176.870 -0.149 0.000 1.044 138 L CA -1.147 53.575 54.840 -0.197 0.000 0.842 138 L CB 2.039 43.903 42.059 -0.325 0.000 1.422 138 L HN 0.245 nan 8.230 nan 0.000 0.422 139 I N 0.460 120.950 120.570 -0.133 0.000 2.548 139 I HA 0.761 4.931 4.170 -0.000 0.000 0.287 139 I C -0.592 175.459 176.117 -0.109 0.000 1.103 139 I CA 0.133 61.365 61.300 -0.113 0.000 1.049 139 I CB 1.263 39.244 38.000 -0.031 0.000 1.232 139 I HN 0.709 nan 8.210 nan 0.000 0.429 140 G N 6.090 114.736 108.800 -0.255 0.000 2.634 140 G HA2 0.624 4.584 3.960 -0.000 0.000 0.309 140 G HA3 0.624 4.584 3.960 -0.000 0.000 0.309 140 G C -2.031 172.685 174.900 -0.306 0.000 1.299 140 G CA -0.364 44.572 45.100 -0.272 0.000 0.798 140 G HN 0.350 nan 8.290 nan 0.000 0.490 141 V N 0.620 120.376 119.914 -0.262 0.000 2.656 141 V HA 0.770 4.890 4.120 -0.000 0.000 0.307 141 V C 0.044 176.140 176.094 0.003 0.000 1.051 141 V CA -0.192 62.108 62.300 -0.001 0.000 0.893 141 V CB 1.734 33.653 31.823 0.161 0.000 0.999 141 V HN 1.232 nan 8.190 nan 0.000 0.426 142 T N 2.198 116.868 114.554 0.195 0.000 2.893 142 T HA 0.858 5.208 4.350 -0.000 0.000 0.291 142 T C -0.968 173.853 174.700 0.201 0.000 1.028 142 T CA -0.705 61.489 62.100 0.156 0.000 0.995 142 T CB 2.025 70.980 68.868 0.144 0.000 1.051 142 T HN 0.862 nan 8.240 nan 0.000 0.470 143 Q N 0.789 120.757 119.800 0.280 0.000 2.391 143 Q HA 0.606 4.946 4.340 -0.000 0.000 0.279 143 Q C -1.140 175.144 176.000 0.474 0.000 1.028 143 Q CA -1.002 55.002 55.803 0.334 0.000 0.836 143 Q CB 1.693 30.566 28.738 0.225 0.000 1.414 143 Q HN 0.598 nan 8.270 nan 0.000 0.397 144 S N 1.673 117.641 115.700 0.447 0.000 2.548 144 S HA 0.517 4.987 4.470 -0.000 0.000 0.277 144 S C -1.092 173.658 174.600 0.250 0.000 1.315 144 S CA -0.288 58.013 58.200 0.168 0.000 1.050 144 S CB -0.002 63.208 63.200 0.015 0.000 0.918 144 S HN 0.554 nan 8.310 nan 0.000 0.497 145 Y N 1.130 121.400 120.300 -0.049 0.000 2.581 145 Y HA 0.774 5.324 4.550 -0.000 0.000 0.345 145 Y C -0.551 175.306 175.900 -0.072 0.000 1.036 145 Y CA -1.113 57.004 58.100 0.028 0.000 1.042 145 Y CB 1.331 39.869 38.460 0.131 0.000 1.289 145 Y HN 0.483 nan 8.280 nan 0.000 0.471 146 S N 2.243 117.927 115.700 -0.025 0.000 2.619 146 S HA 0.834 5.304 4.470 -0.000 0.000 0.280 146 S C -0.942 173.478 174.600 -0.301 0.000 1.150 146 S CA -0.066 57.994 58.200 -0.233 0.000 0.978 146 S CB 0.452 63.576 63.200 -0.127 0.000 1.041 146 S HN 1.505 nan 8.310 nan 0.000 0.485 147 C N 2.068 121.079 119.300 -0.482 0.000 3.249 147 C HA 0.877 5.337 4.460 -0.000 0.000 0.350 147 C C -0.013 174.716 174.990 -0.436 0.000 1.431 147 C CA -0.364 58.288 59.018 -0.611 0.000 1.209 147 C CB 0.606 27.508 27.740 -1.396 0.000 1.546 147 C HN 0.977 nan 8.230 nan 0.000 0.450 148 S N 0.421 115.902 115.700 -0.365 0.000 2.669 148 S HA 0.533 5.003 4.470 -0.000 0.000 0.270 148 S C 0.696 175.160 174.600 -0.227 0.000 1.225 148 S CA -0.198 57.852 58.200 -0.250 0.000 0.991 148 S CB 0.954 64.037 63.200 -0.195 0.000 0.987 148 S HN 1.493 nan 8.310 nan 0.000 0.552 149 L N 1.328 122.460 121.223 -0.151 0.000 2.043 149 L HA -0.119 4.221 4.340 -0.000 0.000 0.212 149 L C 2.464 179.276 176.870 -0.096 0.000 1.075 149 L CA 2.084 56.855 54.840 -0.114 0.000 0.752 149 L CB -1.207 40.834 42.059 -0.029 0.000 0.891 149 L HN 0.910 nan 8.230 nan 0.000 0.432 150 E N -1.042 119.108 120.200 -0.083 0.000 2.516 150 E HA -0.189 4.161 4.350 -0.000 0.000 0.199 150 E C 1.502 178.066 176.600 -0.059 0.000 1.069 150 E CA 0.634 56.996 56.400 -0.064 0.000 0.876 150 E CB -0.344 29.318 29.700 -0.063 0.000 0.843 150 E HN 0.694 nan 8.360 nan 0.000 0.530 151 Q N -0.019 119.721 119.800 -0.099 0.000 2.281 151 Q HA 0.281 4.621 4.340 -0.000 0.000 0.215 151 Q C 2.093 178.066 176.000 -0.046 0.000 0.867 151 Q CA -0.252 55.511 55.803 -0.067 0.000 0.940 151 Q CB 0.386 29.018 28.738 -0.176 0.000 1.111 151 Q HN 0.211 nan 8.270 nan 0.000 0.513 152 I N 1.282 121.800 120.570 -0.087 0.000 2.068 152 I HA -0.384 3.786 4.170 -0.000 0.000 0.238 152 I C 2.488 178.623 176.117 0.030 0.000 1.046 152 I CA 1.931 63.217 61.300 -0.023 0.000 1.306 152 I CB -0.539 37.433 38.000 -0.047 0.000 1.023 152 I HN 0.265 nan 8.210 nan 0.000 0.399 153 S N 0.215 115.931 115.700 0.026 0.000 2.387 153 S HA -0.245 4.225 4.470 -0.000 0.000 0.230 153 S C 1.594 176.242 174.600 0.080 0.000 1.035 153 S CA 1.637 59.866 58.200 0.048 0.000 1.014 153 S CB -0.581 62.648 63.200 0.048 0.000 0.836 153 S HN 0.416 nan 8.310 nan 0.000 0.466 154 D N 1.113 121.576 120.400 0.106 0.000 2.075 154 D HA -0.001 4.639 4.640 -0.000 0.000 0.196 154 D C 1.717 178.134 176.300 0.195 0.000 0.985 154 D CA 1.123 55.205 54.000 0.135 0.000 0.834 154 D CB -0.533 40.363 40.800 0.160 0.000 0.987 154 D HN 0.379 nan 8.370 nan 0.000 0.452 155 F N 1.719 121.648 119.950 -0.035 0.000 2.063 155 F HA -0.170 4.357 4.527 -0.000 0.000 0.298 155 F C 2.648 178.334 175.800 -0.191 0.000 1.109 155 F CA 1.185 59.145 58.000 -0.067 0.000 1.212 155 F CB -0.614 38.388 39.000 0.003 0.000 0.973 155 F HN -0.116 nan 8.300 nan 0.000 0.480 156 R N -1.116 119.312 120.500 -0.120 0.000 2.080 156 R HA -0.224 4.116 4.340 -0.000 0.000 0.236 156 R C 2.335 178.552 176.300 -0.139 0.000 1.137 156 R CA 1.620 57.448 56.100 -0.453 0.000 0.943 156 R CB -1.043 28.859 30.300 -0.664 0.000 0.846 156 R HN 0.363 nan 8.270 nan 0.000 0.431 157 H N 0.826 119.834 119.070 -0.104 0.000 2.390 157 H HA -0.168 4.388 4.556 -0.000 0.000 0.298 157 H C 1.789 177.119 175.328 0.003 0.000 1.106 157 H CA 1.918 57.929 56.048 -0.060 0.000 1.297 157 H CB 0.244 29.978 29.762 -0.047 0.000 1.375 157 H HN 0.141 nan 8.280 nan 0.000 0.509 158 E N 0.333 120.610 120.200 0.128 0.000 2.072 158 E HA -0.097 4.253 4.350 -0.000 0.000 0.191 158 E C 2.675 179.333 176.600 0.096 0.000 0.985 158 E CA 1.145 57.603 56.400 0.097 0.000 0.801 158 E CB -0.236 29.453 29.700 -0.018 0.000 0.750 158 E HN 0.505 nan 8.360 nan 0.000 0.452 159 M N -0.370 119.261 119.600 0.052 0.000 2.117 159 M HA -0.124 4.356 4.480 -0.000 0.000 0.262 159 M C 2.461 178.859 176.300 0.164 0.000 1.065 159 M CA 1.547 56.913 55.300 0.110 0.000 1.114 159 M CB -0.201 32.468 32.600 0.115 0.000 1.361 159 M HN 0.022 nan 8.290 nan 0.000 0.408 160 R N -0.494 120.072 120.500 0.109 0.000 2.115 160 R HA -0.179 4.161 4.340 -0.000 0.000 0.230 160 R C 2.157 178.545 176.300 0.147 0.000 1.111 160 R CA 1.319 57.462 56.100 0.072 0.000 0.976 160 R CB -0.265 29.970 30.300 -0.107 0.000 0.870 160 R HN 0.360 nan 8.270 nan 0.000 0.445 161 Y N 1.474 121.761 120.300 -0.022 0.000 2.089 161 Y HA -0.253 4.297 4.550 0.000 0.000 0.282 161 Y C 2.447 178.494 175.900 0.246 0.000 1.139 161 Y CA 1.749 59.900 58.100 0.084 0.000 1.123 161 Y CB -0.123 38.320 38.460 -0.027 0.000 0.980 161 Y HN 0.064 nan 8.280 nan 0.000 0.493 162 Q N -0.159 119.842 119.800 0.334 0.000 2.014 162 Q HA -0.275 4.065 4.340 -0.000 0.000 0.207 162 Q C 2.282 178.416 176.000 0.223 0.000 0.993 162 Q CA 2.257 58.210 55.803 0.250 0.000 0.850 162 Q CB -1.377 27.500 28.738 0.232 0.000 0.916 162 Q HN 0.614 nan 8.270 nan 0.000 0.417 163 F N 0.454 120.486 119.950 0.137 0.000 2.065 163 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 163 F C 2.294 178.222 175.800 0.215 0.000 1.112 163 F CA 1.899 59.987 58.000 0.147 0.000 1.212 163 F CB -0.525 38.547 39.000 0.119 0.000 0.975 163 F HN 0.272 nan 8.300 nan 0.000 0.476 164 W N 0.520 121.898 121.300 0.131 0.000 2.332 164 W HA -0.309 4.351 4.660 -0.000 0.000 0.321 164 W C 2.516 178.951 176.519 -0.141 0.000 1.219 164 W CA 2.197 59.537 57.345 -0.008 0.000 1.277 164 W CB -0.867 28.591 29.460 -0.004 0.000 1.161 164 W HN 0.161 nan 8.180 nan 0.000 0.476 165 H N 0.387 119.351 119.070 -0.177 0.000 2.421 165 H HA -0.151 4.405 4.556 -0.000 0.000 0.298 165 H C 1.821 176.995 175.328 -0.258 0.000 1.087 165 H CA 2.117 57.969 56.048 -0.326 0.000 1.330 165 H CB -0.544 28.979 29.762 -0.399 0.000 1.388 165 H HN 0.092 nan 8.280 nan 0.000 0.526 166 D N -0.441 119.906 120.400 -0.089 0.000 2.178 166 D HA -0.144 4.496 4.640 -0.000 0.000 0.202 166 D C 1.891 178.067 176.300 -0.206 0.000 0.974 166 D CA 0.704 54.637 54.000 -0.111 0.000 0.841 166 D CB -0.306 40.459 40.800 -0.058 0.000 0.953 166 D HN 0.335 nan 8.370 nan 0.000 0.478 167 F N 1.314 121.011 119.950 -0.422 0.000 2.187 167 F HA 0.008 4.534 4.527 -0.000 0.000 0.295 167 F C 2.053 177.553 175.800 -0.501 0.000 1.091 167 F CA 0.775 58.494 58.000 -0.468 0.000 1.308 167 F CB -0.254 38.394 39.000 -0.588 0.000 1.030 167 F HN -0.175 nan 8.300 nan 0.000 0.487 168 L N 0.083 120.848 121.223 -0.762 0.000 2.275 168 L HA -0.087 4.253 4.340 -0.000 0.000 0.215 168 L C 2.592 179.083 176.870 -0.633 0.000 1.119 168 L CA 1.017 55.354 54.840 -0.839 0.000 0.790 168 L CB -1.428 40.121 42.059 -0.849 0.000 0.919 168 L HN 0.386 nan 8.230 nan 0.000 0.443 169 G N -0.306 108.200 108.800 -0.489 0.000 2.443 169 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.219 169 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.219 169 G C 1.293 175.959 174.900 -0.390 0.000 1.131 169 G CA 0.372 45.261 45.100 -0.350 0.000 0.775 169 G HN 0.375 nan 8.290 nan 0.000 0.547 170 N N 0.218 118.599 118.700 -0.532 0.000 2.184 170 N HA 0.231 4.971 4.740 -0.000 0.000 0.206 170 N C 0.300 175.226 175.510 -0.974 0.000 1.151 170 N CA 0.184 52.899 53.050 -0.559 0.000 0.878 170 N CB 1.168 39.432 38.487 -0.373 0.000 1.014 170 N HN 0.261 nan 8.380 nan 0.000 0.512 171 A N 1.936 124.085 122.820 -1.119 0.000 2.303 171 A HA 0.482 4.802 4.320 -0.000 0.000 0.320 171 A C -1.422 175.736 177.584 -0.710 0.000 1.192 171 A CA -1.225 50.053 52.037 -1.265 0.000 0.821 171 A CB 1.318 19.433 19.000 -1.475 0.000 1.188 171 A HN -0.103 nan 8.150 nan 0.000 0.492 172 P HA -0.005 nan 4.420 nan 0.000 0.229 172 P C 0.435 177.639 177.300 -0.160 0.000 1.160 172 P CA 1.203 64.148 63.100 -0.258 0.000 0.777 172 P CB 0.030 31.637 31.700 -0.155 0.000 0.814 173 T N -2.228 112.246 114.554 -0.133 0.000 2.907 173 T HA 0.629 4.979 4.350 -0.000 0.000 0.292 173 T C -0.243 174.461 174.700 0.007 0.000 1.043 173 T CA -0.845 61.239 62.100 -0.027 0.000 1.003 173 T CB 1.863 70.761 68.868 0.050 0.000 1.084 173 T HN -0.165 nan 8.240 nan 0.000 0.483 174 I N 2.788 123.390 120.570 0.052 0.000 2.321 174 I HA 0.339 4.509 4.170 -0.000 0.000 0.291 174 I C -2.182 174.069 176.117 0.223 0.000 0.998 174 I CA -2.393 58.983 61.300 0.127 0.000 1.227 174 I CB 1.450 39.521 38.000 0.118 0.000 1.368 174 I HN 0.456 nan 8.210 nan 0.000 0.466 175 P HA 0.161 nan 4.420 nan 0.000 0.269 175 P C -2.154 175.288 177.300 0.236 0.000 1.209 175 P CA -0.944 62.317 63.100 0.269 0.000 0.776 175 P CB 0.210 32.071 31.700 0.269 0.000 0.876 176 P HA -0.021 nan 4.420 nan 0.000 0.222 176 P C -0.412 176.877 177.300 -0.018 0.000 1.153 176 P CA 0.946 64.111 63.100 0.109 0.000 0.798 176 P CB 0.373 32.138 31.700 0.109 0.000 0.796 177 V N -0.309 119.528 119.914 -0.129 0.000 2.876 177 V HA 0.369 4.489 4.120 -0.000 0.000 0.312 177 V C -0.634 175.214 176.094 -0.409 0.000 1.085 177 V CA -0.864 61.157 62.300 -0.464 0.000 0.945 177 V CB 2.932 34.395 31.823 -0.600 0.000 1.017 177 V HN -0.148 nan 8.190 nan 0.000 0.428 178 L N 3.150 124.030 121.223 -0.572 0.000 2.356 178 L HA 0.626 4.966 4.340 -0.000 0.000 0.277 178 L C -1.657 174.978 176.870 -0.393 0.000 0.996 178 L CA -0.511 54.102 54.840 -0.378 0.000 0.822 178 L CB 1.926 43.692 42.059 -0.487 0.000 1.256 178 L HN 0.677 nan 8.230 nan 0.000 0.413 179 Y N 1.950 122.138 120.300 -0.187 0.000 2.342 179 Y HA 0.565 5.115 4.550 -0.000 0.000 0.334 179 Y C 0.805 176.562 175.900 -0.239 0.000 1.067 179 Y CA -0.504 57.486 58.100 -0.185 0.000 1.128 179 Y CB 2.067 40.407 38.460 -0.200 0.000 1.200 179 Y HN 0.563 nan 8.280 nan 0.000 0.464 180 G N 4.696 113.480 108.800 -0.026 0.000 2.605 180 G HA2 0.609 4.569 3.960 -0.000 0.000 0.304 180 G HA3 0.609 4.569 3.960 -0.000 0.000 0.304 180 G C -1.434 173.339 174.900 -0.211 0.000 1.333 180 G CA -0.694 44.233 45.100 -0.288 0.000 0.973 180 G HN 0.531 nan 8.290 nan 0.000 0.507 181 L N 2.009 123.004 121.223 -0.379 0.000 2.313 181 L HA 0.490 4.830 4.340 -0.000 0.000 0.283 181 L C -0.531 176.337 176.870 -0.002 0.000 1.013 181 L CA -1.096 53.681 54.840 -0.104 0.000 0.816 181 L CB 2.075 44.082 42.059 -0.087 0.000 1.236 181 L HN 0.360 nan 8.230 nan 0.000 0.419 182 N N 2.044 120.855 118.700 0.184 0.000 2.372 182 N HA 0.488 5.228 4.740 -0.000 0.000 0.291 182 N C -1.359 174.283 175.510 0.220 0.000 1.024 182 N CA -0.353 52.878 53.050 0.301 0.000 0.873 182 N CB 1.650 40.343 38.487 0.343 0.000 1.206 182 N HN 0.617 nan 8.380 nan 0.000 0.486 183 E N 0.052 120.400 120.200 0.246 0.000 2.408 183 E HA 0.477 4.827 4.350 -0.000 0.000 0.275 183 E C -1.085 175.631 176.600 0.194 0.000 0.935 183 E CA -1.008 55.513 56.400 0.201 0.000 0.775 183 E CB 1.693 31.518 29.700 0.208 0.000 1.277 183 E HN 0.566 nan 8.360 nan 0.000 0.455 184 T N -1.009 113.622 114.554 0.128 0.000 2.908 184 T HA 0.669 5.019 4.350 -0.000 0.000 0.290 184 T C -0.496 174.274 174.700 0.117 0.000 1.034 184 T CA -1.057 61.087 62.100 0.073 0.000 1.010 184 T CB 1.763 70.626 68.868 -0.008 0.000 1.068 184 T HN 0.481 nan 8.240 nan 0.000 0.481 185 R N 2.018 122.579 120.500 0.102 0.000 2.507 185 R HA 0.444 4.784 4.340 -0.000 0.000 0.298 185 R C -3.132 173.202 176.300 0.056 0.000 1.087 185 R CA -1.931 54.245 56.100 0.128 0.000 0.917 185 R CB 1.398 31.869 30.300 0.286 0.000 1.173 185 R HN 0.419 nan 8.270 nan 0.000 0.472 186 P HA -0.029 nan 4.420 nan 0.000 0.265 186 P C -0.488 176.824 177.300 0.020 0.000 1.193 186 P CA 0.105 63.215 63.100 0.016 0.000 0.765 186 P CB 1.207 32.917 31.700 0.017 0.000 0.823 187 S N 1.788 117.491 115.700 0.006 0.000 2.600 187 S HA 0.037 4.507 4.470 -0.000 0.000 0.265 187 S C 0.942 175.549 174.600 0.012 0.000 1.325 187 S CA -0.255 57.950 58.200 0.009 0.000 1.002 187 S CB 0.117 63.313 63.200 -0.006 0.000 0.921 187 S HN 0.310 nan 8.310 nan 0.000 0.554 188 Q N 1.210 121.019 119.800 0.014 0.000 2.247 188 Q HA 0.183 4.523 4.340 -0.000 0.000 0.204 188 Q C -0.072 175.932 176.000 0.008 0.000 0.872 188 Q CA 0.218 56.028 55.803 0.012 0.000 0.951 188 Q CB 0.221 28.969 28.738 0.015 0.000 1.099 188 Q HN 0.616 nan 8.270 nan 0.000 0.501 189 D N 0.611 121.013 120.400 0.004 0.000 2.910 189 D HA 0.101 4.741 4.640 -0.000 0.000 0.241 189 D C -0.100 176.199 176.300 -0.001 0.000 1.346 189 D CA -0.104 53.897 54.000 0.002 0.000 1.227 189 D CB 0.066 40.866 40.800 -0.000 0.000 0.926 189 D HN -0.117 nan 8.370 nan 0.000 0.212 190 K N 1.676 122.073 120.400 -0.004 0.000 2.276 190 K HA 0.139 4.459 4.320 -0.000 0.000 0.285 190 K C -0.111 176.484 176.600 -0.008 0.000 1.062 190 K CA -0.066 56.217 56.287 -0.006 0.000 0.918 190 K CB 1.163 33.657 32.500 -0.010 0.000 1.055 190 K HN 0.075 nan 8.250 nan 0.000 0.477 191 D N 3.358 123.755 120.400 -0.004 0.000 2.856 191 D HA -0.062 4.578 4.640 -0.000 0.000 0.242 191 D C -0.192 176.103 176.300 -0.008 0.000 1.226 191 D CA 0.406 54.403 54.000 -0.004 0.000 0.855 191 D CB 0.220 41.022 40.800 0.002 0.000 1.065 191 D HN 0.607 nan 8.370 nan 0.000 0.462 192 D N -1.589 118.801 120.400 -0.017 0.000 2.407 192 D HA 0.026 4.666 4.640 -0.000 0.000 0.208 192 D C 0.243 176.519 176.300 -0.039 0.000 1.083 192 D CA -0.072 53.913 54.000 -0.025 0.000 0.844 192 D CB 0.754 41.538 40.800 -0.027 0.000 0.967 192 D HN 0.233 nan 8.370 nan 0.000 0.506 193 E N 0.414 120.591 120.200 -0.037 0.000 2.264 193 E HA 0.460 4.810 4.350 -0.000 0.000 0.260 193 E C -0.402 176.167 176.600 -0.052 0.000 0.961 193 E CA -0.737 55.632 56.400 -0.052 0.000 0.834 193 E CB 2.061 31.733 29.700 -0.047 0.000 1.230 193 E HN 0.113 nan 8.360 nan 0.000 0.412 194 Q N 0.672 120.426 119.800 -0.075 0.000 2.647 194 Q HA 0.301 4.641 4.340 -0.000 0.000 0.283 194 Q C -1.590 174.330 176.000 -0.134 0.000 0.943 194 Q CA -0.640 55.115 55.803 -0.080 0.000 0.813 194 Q CB 1.737 30.427 28.738 -0.079 0.000 1.477 194 Q HN 0.488 nan 8.270 nan 0.000 0.393 195 E N 0.452 120.562 120.200 -0.150 0.000 2.222 195 E HA 0.694 5.044 4.350 -0.000 0.000 0.267 195 E C -1.333 175.029 176.600 -0.397 0.000 0.963 195 E CA -1.066 55.143 56.400 -0.319 0.000 0.837 195 E CB 2.551 32.031 29.700 -0.367 0.000 1.183 195 E HN 0.365 nan 8.360 nan 0.000 0.403 196 V N 2.657 122.212 119.914 -0.598 0.000 2.623 196 V HA 0.395 4.515 4.120 -0.000 0.000 0.304 196 V C -1.296 174.563 176.094 -0.391 0.000 1.054 196 V CA -0.699 61.352 62.300 -0.415 0.000 0.882 196 V CB 0.897 32.444 31.823 -0.459 0.000 1.002 196 V HN 0.507 nan 8.190 nan 0.000 0.424 197 F N 3.666 123.750 119.950 0.224 0.000 2.522 197 F HA 0.650 5.177 4.527 0.000 0.000 0.324 197 F C -0.642 175.409 175.800 0.418 0.000 1.077 197 F CA -0.821 57.368 58.000 0.315 0.000 0.944 197 F CB 1.754 40.857 39.000 0.172 0.000 1.175 197 F HN 0.430 nan 8.300 nan 0.000 0.468 198 Y N 0.817 121.320 120.300 0.339 0.000 2.376 198 Y HA 0.534 5.084 4.550 -0.000 0.000 0.340 198 Y C -0.583 175.353 175.900 0.061 0.000 0.965 198 Y CA -1.013 57.145 58.100 0.096 0.000 1.078 198 Y CB 1.809 40.117 38.460 -0.254 0.000 1.193 198 Y HN 0.533 nan 8.280 nan 0.000 0.452 199 T N 4.639 118.973 114.554 -0.367 0.000 2.786 199 T HA 0.351 4.701 4.350 -0.000 0.000 0.283 199 T C -0.654 173.689 174.700 -0.596 0.000 0.992 199 T CA -0.522 61.375 62.100 -0.338 0.000 0.954 199 T CB 0.783 69.524 68.868 -0.211 0.000 0.934 199 T HN 0.589 nan 8.240 nan 0.000 0.440 200 T N 3.347 117.555 114.554 -0.577 0.000 2.749 200 T HA 0.747 5.096 4.350 -0.000 0.000 0.287 200 T C -0.241 173.853 174.700 -1.011 0.000 0.970 200 T CA -0.468 61.183 62.100 -0.749 0.000 0.980 200 T CB 0.981 69.412 68.868 -0.728 0.000 0.924 200 T HN 0.807 nan 8.240 nan 0.000 0.456 201 A N 3.100 125.542 122.820 -0.630 0.000 2.602 201 A HA 0.857 5.177 4.320 -0.000 0.000 0.290 201 A C -2.030 175.539 177.584 -0.025 0.000 1.114 201 A CA -0.628 51.180 52.037 -0.382 0.000 0.683 201 A CB 1.110 19.928 19.000 -0.304 0.000 1.281 201 A HN 0.565 nan 8.150 nan 0.000 0.416 202 L N 0.087 121.334 121.223 0.040 0.000 2.301 202 L HA 0.822 5.162 4.340 -0.000 0.000 0.264 202 L C 0.840 177.714 176.870 0.007 0.000 1.016 202 L CA -0.409 54.484 54.840 0.090 0.000 0.821 202 L CB 1.432 43.487 42.059 -0.006 0.000 1.346 202 L HN 1.082 nan 8.230 nan 0.000 0.429 203 A N 0.648 123.505 122.820 0.062 0.000 2.488 203 A HA 0.125 4.445 4.320 -0.000 0.000 0.249 203 A C 1.119 178.699 177.584 -0.006 0.000 1.083 203 A CA 0.149 52.187 52.037 0.002 0.000 0.768 203 A CB -0.143 18.898 19.000 0.069 0.000 1.017 203 A HN 0.850 nan 8.150 nan 0.000 0.496 204 Q N 1.332 121.111 119.800 -0.036 0.000 2.197 204 Q HA -0.238 4.102 4.340 -0.000 0.000 0.207 204 Q C 0.844 176.849 176.000 0.008 0.000 0.984 204 Q CA 2.321 58.112 55.803 -0.020 0.000 0.869 204 Q CB -0.082 28.636 28.738 -0.033 0.000 0.906 204 Q HN 0.902 nan 8.270 nan 0.000 0.426 205 D N -0.239 120.172 120.400 0.017 0.000 2.078 205 D HA -0.190 4.450 4.640 -0.000 0.000 0.193 205 D C 1.959 178.298 176.300 0.065 0.000 0.990 205 D CA 1.044 55.063 54.000 0.033 0.000 0.827 205 D CB -0.074 40.748 40.800 0.037 0.000 0.975 205 D HN 0.318 nan 8.370 nan 0.000 0.451 206 Q N 1.246 121.098 119.800 0.085 0.000 1.857 206 Q HA -0.160 4.180 4.340 -0.000 0.000 0.237 206 Q C 2.456 178.581 176.000 0.208 0.000 1.004 206 Q CA 1.451 57.338 55.803 0.140 0.000 0.881 206 Q CB -1.267 27.543 28.738 0.120 0.000 0.946 206 Q HN 0.256 nan 8.270 nan 0.000 0.421 207 A N 1.086 123.988 122.820 0.136 0.000 2.023 207 A HA -0.303 4.017 4.320 -0.000 0.000 0.223 207 A C 0.951 178.718 177.584 0.305 0.000 1.180 207 A CA 2.047 54.226 52.037 0.237 0.000 0.659 207 A CB -1.069 17.951 19.000 0.032 0.000 0.817 207 A HN 0.647 nan 8.150 nan 0.000 0.466 208 D N -3.111 117.354 120.400 0.108 0.000 3.229 208 D HA -0.151 4.489 4.640 -0.000 0.000 0.214 208 D C 0.723 176.953 176.300 -0.117 0.000 1.556 208 D CA 2.428 56.397 54.000 -0.052 0.000 1.086 208 D CB -1.306 39.389 40.800 -0.175 0.000 0.676 208 D HN 0.642 nan 8.370 nan 0.000 0.791 209 G N -1.147 107.451 108.800 -0.337 0.000 3.709 209 G HA2 0.333 4.293 3.960 -0.000 0.000 0.272 209 G HA3 0.333 4.293 3.960 -0.000 0.000 0.272 209 G C 0.207 174.965 174.900 -0.237 0.000 1.259 209 G CA -0.107 44.848 45.100 -0.242 0.000 1.512 209 G HN 0.468 nan 8.290 nan 0.000 0.625 210 Y N -0.630 119.717 120.300 0.078 0.000 2.430 210 Y HA 0.222 4.772 4.550 -0.000 0.000 0.248 210 Y C 0.917 176.873 175.900 0.093 0.000 1.108 210 Y CA -0.497 57.627 58.100 0.039 0.000 1.264 210 Y CB 1.290 39.733 38.460 -0.029 0.000 1.172 210 Y HN 0.009 nan 8.280 nan 0.000 0.520 211 V N 3.971 124.047 119.914 0.270 0.000 2.432 211 V HA 0.117 4.237 4.120 -0.000 0.000 0.271 211 V C 0.015 176.178 176.094 0.116 0.000 1.046 211 V CA -0.739 61.666 62.300 0.174 0.000 0.945 211 V CB 0.542 32.463 31.823 0.162 0.000 0.992 211 V HN 0.140 nan 8.190 nan 0.000 0.471 212 L N 3.622 124.895 121.223 0.083 0.000 2.350 212 L HA 0.453 4.793 4.340 -0.000 0.000 0.275 212 L C 1.247 178.184 176.870 0.111 0.000 1.099 212 L CA -0.235 54.652 54.840 0.078 0.000 0.808 212 L CB 0.611 42.700 42.059 0.051 0.000 1.149 212 L HN 0.770 nan 8.230 nan 0.000 0.442 213 T N 0.974 115.592 114.554 0.107 0.000 4.386 213 T HA -0.162 4.188 4.350 -0.000 0.000 0.320 213 T C 0.570 175.382 174.700 0.186 0.000 0.916 213 T CA 0.888 63.067 62.100 0.132 0.000 2.028 213 T CB -1.168 67.779 68.868 0.131 0.000 1.935 213 T HN 1.126 nan 8.240 nan 0.000 0.894 214 G N 0.464 109.362 108.800 0.164 0.000 2.476 214 G HA2 0.596 4.556 3.960 -0.000 0.000 0.286 214 G HA3 0.596 4.556 3.960 -0.000 0.000 0.286 214 G C -0.507 174.478 174.900 0.142 0.000 1.177 214 G CA -0.146 45.039 45.100 0.143 0.000 0.870 214 G HN 0.909 nan 8.290 nan 0.000 0.528 215 H N -1.129 117.967 119.070 0.044 0.000 3.016 215 H HA 0.471 5.027 4.556 -0.000 0.000 0.362 215 H C -3.088 172.236 175.328 -0.007 0.000 1.233 215 H CA -2.091 53.964 56.048 0.011 0.000 1.124 215 H CB 0.899 30.660 29.762 -0.002 0.000 1.850 215 H HN 0.189 nan 8.280 nan 0.000 0.549 216 P HA 0.124 nan 4.420 nan 0.000 0.268 216 P C -0.628 176.657 177.300 -0.025 0.000 1.204 216 P CA -0.158 62.932 63.100 -0.016 0.000 0.768 216 P CB 0.761 32.472 31.700 0.018 0.000 0.842 217 V N 4.667 124.517 119.914 -0.106 0.000 2.577 217 V HA 0.383 4.502 4.120 -0.000 0.000 0.303 217 V C -0.329 175.700 176.094 -0.109 0.000 1.042 217 V CA -0.541 61.696 62.300 -0.106 0.000 0.872 217 V CB 1.913 33.618 31.823 -0.196 0.000 0.998 217 V HN 0.462 nan 8.190 nan 0.000 0.423 218 M N 5.943 125.500 119.600 -0.072 0.000 2.055 218 M HA 0.462 4.942 4.480 -0.000 0.000 0.347 218 M C -0.791 175.465 176.300 -0.074 0.000 1.123 218 M CA -0.327 54.931 55.300 -0.071 0.000 1.035 218 M CB 0.858 33.436 32.600 -0.037 0.000 1.484 218 M HN 0.637 nan 8.290 nan 0.000 0.428 219 L N 6.134 127.285 121.223 -0.120 0.000 2.485 219 L HA 0.192 4.532 4.340 -0.000 0.000 0.279 219 L C -0.270 176.588 176.870 -0.020 0.000 1.124 219 L CA -0.057 54.720 54.840 -0.106 0.000 0.888 219 L CB 0.166 42.087 42.059 -0.230 0.000 1.217 219 L HN 0.708 nan 8.230 nan 0.000 0.464 220 Q N 4.095 123.922 119.800 0.045 0.000 2.300 220 Q HA 0.190 4.530 4.340 -0.000 0.000 0.280 220 Q C 0.571 176.664 176.000 0.154 0.000 1.033 220 Q CA 0.155 56.007 55.803 0.082 0.000 0.903 220 Q CB 0.653 29.441 28.738 0.082 0.000 1.195 220 Q HN 0.800 nan 8.270 nan 0.000 0.386 221 G N 1.062 109.930 108.800 0.113 0.000 2.606 221 G HA2 0.543 4.503 3.960 -0.000 0.000 0.252 221 G HA3 0.543 4.503 3.960 -0.000 0.000 0.252 221 G C 0.075 175.072 174.900 0.162 0.000 1.206 221 G CA 0.310 45.500 45.100 0.151 0.000 0.861 221 G HN 0.783 nan 8.290 nan 0.000 0.561 222 G N -0.732 108.183 108.800 0.191 0.000 2.350 222 G HA2 0.311 4.270 3.960 -0.000 0.000 0.276 222 G HA3 0.311 4.270 3.960 -0.000 0.000 0.276 222 G C -1.352 173.613 174.900 0.107 0.000 1.313 222 G CA -0.772 44.372 45.100 0.075 0.000 0.903 222 G HN 0.595 nan 8.290 nan 0.000 0.490 223 E N 0.037 120.216 120.200 -0.036 0.000 2.197 223 E HA 0.648 4.998 4.350 -0.000 0.000 0.281 223 E C -1.299 175.259 176.600 -0.070 0.000 0.995 223 E CA -0.088 56.339 56.400 0.046 0.000 0.808 223 E CB 1.624 31.355 29.700 0.051 0.000 1.093 223 E HN 0.396 nan 8.360 nan 0.000 0.394 224 Y N -0.456 119.902 120.300 0.096 0.000 2.609 224 Y HA 0.360 4.910 4.550 -0.000 0.000 0.342 224 Y C -0.122 175.765 175.900 -0.021 0.000 1.058 224 Y CA -1.061 57.073 58.100 0.056 0.000 1.055 224 Y CB 1.555 40.032 38.460 0.029 0.000 1.292 224 Y HN 0.106 nan 8.280 nan 0.000 0.476 225 V N 2.135 122.075 119.914 0.044 0.000 2.483 225 V HA 0.495 4.615 4.120 -0.000 0.000 0.295 225 V C -0.374 175.521 176.094 -0.333 0.000 1.035 225 V CA -0.891 61.157 62.300 -0.419 0.000 0.896 225 V CB 1.522 33.055 31.823 -0.483 0.000 0.986 225 V HN 0.794 nan 8.190 nan 0.000 0.447 226 M N 5.200 124.517 119.600 -0.472 0.000 2.125 226 M HA 0.611 5.091 4.480 -0.000 0.000 0.321 226 M C -1.998 174.075 176.300 -0.377 0.000 0.983 226 M CA -0.294 54.839 55.300 -0.279 0.000 0.934 226 M CB 0.961 33.474 32.600 -0.146 0.000 1.542 226 M HN 0.567 nan 8.290 nan 0.000 0.424 227 F N 2.667 122.676 119.950 0.099 0.000 2.420 227 F HA 0.510 5.037 4.527 0.000 0.000 0.342 227 F C 0.793 176.791 175.800 0.331 0.000 1.113 227 F CA -0.415 57.725 58.000 0.235 0.000 1.059 227 F CB 1.844 40.992 39.000 0.247 0.000 1.128 227 F HN 0.534 nan 8.300 nan 0.000 0.475 228 T N 1.018 115.777 114.554 0.341 0.000 2.888 228 T HA 0.558 4.908 4.350 -0.000 0.000 0.284 228 T C -1.402 173.269 174.700 -0.049 0.000 1.017 228 T CA -0.641 61.540 62.100 0.135 0.000 1.022 228 T CB 1.476 70.347 68.868 0.005 0.000 1.013 228 T HN 0.536 nan 8.240 nan 0.000 0.465 229 Y N 0.879 120.879 120.300 -0.499 0.000 2.462 229 Y HA 0.609 5.159 4.550 -0.000 0.000 0.346 229 Y C -0.969 174.708 175.900 -0.373 0.000 0.976 229 Y CA -0.857 56.789 58.100 -0.756 0.000 1.044 229 Y CB 1.946 39.389 38.460 -1.696 0.000 1.230 229 Y HN 0.852 nan 8.280 nan 0.000 0.455 230 E N 4.260 123.860 120.200 -1.000 0.000 2.265 230 E HA 0.640 4.990 4.350 -0.000 0.000 0.262 230 E C -0.710 175.333 176.600 -0.929 0.000 0.889 230 E CA -0.713 55.277 56.400 -0.683 0.000 0.789 230 E CB 1.941 31.421 29.700 -0.368 0.000 1.221 230 E HN 0.997 nan 8.360 nan 0.000 0.414 231 G N 1.813 110.250 108.800 -0.606 0.000 2.323 231 G HA2 0.176 4.136 3.960 -0.000 0.000 0.291 231 G HA3 0.176 4.136 3.960 -0.000 0.000 0.291 231 G C -1.243 173.694 174.900 0.063 0.000 1.278 231 G CA -1.101 43.816 45.100 -0.306 0.000 0.860 231 G HN 0.316 nan 8.290 nan 0.000 0.504 232 L N 0.864 122.167 121.223 0.134 0.000 2.467 232 L HA 0.379 4.719 4.340 -0.000 0.000 0.270 232 L C 2.133 179.144 176.870 0.235 0.000 1.205 232 L CA 0.369 55.301 54.840 0.154 0.000 0.828 232 L CB 0.672 42.798 42.059 0.113 0.000 1.101 232 L HN 0.858 nan 8.230 nan 0.000 0.479 233 G N -0.373 108.528 108.800 0.169 0.000 2.471 233 G HA2 -0.191 3.769 3.960 -0.000 0.000 0.219 233 G HA3 -0.191 3.769 3.960 -0.000 0.000 0.219 233 G C 1.262 176.219 174.900 0.095 0.000 1.125 233 G CA 0.917 46.111 45.100 0.157 0.000 0.775 233 G HN 0.766 nan 8.290 nan 0.000 0.548 234 T N -2.339 112.262 114.554 0.079 0.000 3.129 234 T HA 0.239 4.589 4.350 -0.000 0.000 0.251 234 T C 2.031 176.769 174.700 0.064 0.000 1.117 234 T CA 0.824 62.950 62.100 0.044 0.000 1.034 234 T CB 0.583 69.469 68.868 0.030 0.000 0.968 234 T HN 0.140 nan 8.240 nan 0.000 0.526 235 G N 0.608 109.478 108.800 0.117 0.000 3.042 235 G HA2 0.217 4.177 3.960 -0.000 0.000 0.212 235 G HA3 0.217 4.177 3.960 -0.000 0.000 0.212 235 G C 1.256 176.106 174.900 -0.085 0.000 1.166 235 G CA -0.025 45.156 45.100 0.135 0.000 0.767 235 G HN 0.428 nan 8.290 nan 0.000 0.546 236 V N 0.579 120.394 119.914 -0.163 0.000 2.343 236 V HA -0.227 3.893 4.120 -0.000 0.000 0.247 236 V C 2.813 178.885 176.094 -0.037 0.000 1.051 236 V CA 2.246 64.400 62.300 -0.243 0.000 1.036 236 V CB -0.176 31.628 31.823 -0.031 0.000 0.654 236 V HN 0.478 nan 8.190 nan 0.000 0.451 237 Q N 0.568 120.369 119.800 0.000 0.000 2.096 237 Q HA -0.248 4.092 4.340 -0.000 0.000 0.204 237 Q C 2.187 178.198 176.000 0.017 0.000 0.982 237 Q CA 2.341 58.152 55.803 0.013 0.000 0.850 237 Q CB -0.358 28.385 28.738 0.008 0.000 0.901 237 Q HN 0.721 nan 8.270 nan 0.000 0.422 238 E N -1.165 119.059 120.200 0.040 0.000 2.072 238 E HA -0.177 4.173 4.350 -0.000 0.000 0.191 238 E C 1.682 178.344 176.600 0.103 0.000 0.985 238 E CA 0.918 57.359 56.400 0.070 0.000 0.801 238 E CB -0.310 29.454 29.700 0.106 0.000 0.750 238 E HN 0.454 nan 8.360 nan 0.000 0.452 239 F N 2.037 121.947 119.950 -0.067 0.000 2.043 239 F HA -0.276 4.251 4.527 -0.000 0.000 0.297 239 F C 1.981 177.752 175.800 -0.047 0.000 1.118 239 F CA 1.768 59.730 58.000 -0.062 0.000 1.202 239 F CB -0.646 38.166 39.000 -0.313 0.000 0.965 239 F HN 0.015 nan 8.300 nan 0.000 0.482 240 I N 0.051 120.465 120.570 -0.261 0.000 2.118 240 I HA -0.378 3.792 4.170 -0.000 0.000 0.241 240 I C 2.604 178.628 176.117 -0.155 0.000 1.070 240 I CA 1.745 62.870 61.300 -0.292 0.000 1.327 240 I CB -0.768 37.190 38.000 -0.071 0.000 1.034 240 I HN 0.238 nan 8.210 nan 0.000 0.405 241 L N 0.378 121.561 121.223 -0.067 0.000 2.042 241 L HA -0.225 4.115 4.340 -0.000 0.000 0.210 241 L C 2.863 179.710 176.870 -0.038 0.000 1.076 241 L CA 2.209 57.034 54.840 -0.025 0.000 0.749 241 L CB -1.149 40.903 42.059 -0.011 0.000 0.893 241 L HN 0.480 nan 8.230 nan 0.000 0.432 242 T N -3.541 110.984 114.554 -0.047 0.000 2.915 242 T HA -0.100 4.250 4.350 -0.000 0.000 0.269 242 T C 1.807 176.417 174.700 -0.150 0.000 1.071 242 T CA 0.955 63.036 62.100 -0.031 0.000 1.132 242 T CB -0.531 68.396 68.868 0.100 0.000 0.878 242 T HN 0.075 nan 8.240 nan 0.000 0.479 243 V N 0.067 119.764 119.914 -0.361 0.000 2.307 243 V HA -0.072 4.048 4.120 -0.000 0.000 0.245 243 V C 2.343 178.117 176.094 -0.533 0.000 1.045 243 V CA 1.572 63.442 62.300 -0.717 0.000 1.024 243 V CB -0.688 30.483 31.823 -1.087 0.000 0.651 243 V HN 0.499 nan 8.190 nan 0.000 0.449 244 Y N 0.618 120.734 120.300 -0.306 0.000 2.206 244 Y HA 0.027 4.577 4.550 -0.000 0.000 0.292 244 Y C 2.489 178.371 175.900 -0.030 0.000 1.123 244 Y CA 1.484 59.469 58.100 -0.191 0.000 1.142 244 Y CB -0.587 37.730 38.460 -0.238 0.000 1.006 244 Y HN 0.288 nan 8.280 nan 0.000 0.518 245 G N -2.272 106.597 108.800 0.115 0.000 2.572 245 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.216 245 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.216 245 G C 1.497 176.433 174.900 0.060 0.000 1.133 245 G CA 1.612 46.773 45.100 0.102 0.000 0.791 245 G HN 0.430 nan 8.290 nan 0.000 0.538 246 T N -3.524 111.035 114.554 0.009 0.000 3.100 246 T HA -0.013 4.337 4.350 -0.000 0.000 0.255 246 T C 2.060 176.771 174.700 0.018 0.000 0.893 246 T CA 1.080 63.172 62.100 -0.015 0.000 0.882 246 T CB -0.425 68.367 68.868 -0.125 0.000 1.266 246 T HN 0.095 nan 8.240 nan 0.000 0.528 247 C N 2.239 121.523 119.300 -0.028 0.000 2.500 247 C HA 0.258 4.718 4.460 -0.000 0.000 0.279 247 C C 2.681 177.693 174.990 0.036 0.000 1.288 247 C CA 0.405 59.415 59.018 -0.014 0.000 1.710 247 C CB -0.839 26.754 27.740 -0.245 0.000 2.052 247 C HN 0.481 nan 8.230 nan 0.000 0.488 248 M N 0.908 120.511 119.600 0.004 0.000 2.080 248 M HA -0.085 4.395 4.480 -0.000 0.000 0.260 248 M C -0.278 176.121 176.300 0.164 0.000 1.068 248 M CA 2.080 57.473 55.300 0.155 0.000 1.109 248 M CB -2.597 30.172 32.600 0.282 0.000 1.342 248 M HN 0.174 nan 8.290 nan 0.000 0.405 249 P HA -0.113 nan 4.420 nan 0.000 0.213 249 P C 1.896 179.233 177.300 0.062 0.000 1.170 249 P CA 1.253 64.397 63.100 0.073 0.000 0.893 249 P CB -0.210 31.532 31.700 0.070 0.000 0.784 250 M N -1.337 118.305 119.600 0.071 0.000 2.260 250 M HA -0.158 4.322 4.480 -0.000 0.000 0.261 250 M C 1.310 177.661 176.300 0.085 0.000 1.066 250 M CA 1.637 56.984 55.300 0.078 0.000 1.082 250 M CB -0.487 32.178 32.600 0.109 0.000 1.388 250 M HN -0.099 nan 8.290 nan 0.000 0.419 251 L N -0.989 120.293 121.223 0.099 0.000 2.592 251 L HA 0.063 4.403 4.340 -0.000 0.000 0.227 251 L C 0.695 177.632 176.870 0.112 0.000 1.127 251 L CA -0.134 54.776 54.840 0.117 0.000 0.884 251 L CB -0.637 41.514 42.059 0.153 0.000 1.065 251 L HN 0.431 nan 8.230 nan 0.000 0.457 252 N N 1.553 120.303 118.700 0.083 0.000 2.686 252 N HA -0.206 4.534 4.740 -0.000 0.000 0.261 252 N C -0.577 174.979 175.510 0.077 0.000 1.001 252 N CA -0.074 53.011 53.050 0.059 0.000 0.764 252 N CB -0.445 38.070 38.487 0.046 0.000 0.898 252 N HN 0.310 nan 8.380 nan 0.000 0.544 253 L N 0.469 121.756 121.223 0.108 0.000 2.313 253 L HA 0.530 4.870 4.340 -0.000 0.000 0.268 253 L C 0.414 177.359 176.870 0.124 0.000 1.010 253 L CA -0.650 54.275 54.840 0.142 0.000 0.814 253 L CB 2.039 44.232 42.059 0.223 0.000 1.304 253 L HN 0.017 nan 8.230 nan 0.000 0.441 254 T N 0.930 115.562 114.554 0.130 0.000 2.809 254 T HA 0.313 4.663 4.350 -0.000 0.000 0.284 254 T C -0.419 174.383 174.700 0.170 0.000 0.992 254 T CA -0.495 61.681 62.100 0.128 0.000 0.957 254 T CB 1.237 70.147 68.868 0.070 0.000 0.942 254 T HN 0.404 nan 8.240 nan 0.000 0.439 255 R N 3.543 124.198 120.500 0.258 0.000 2.242 255 R HA 0.299 4.639 4.340 -0.000 0.000 0.334 255 R C 0.112 176.497 176.300 0.141 0.000 1.071 255 R CA -0.477 55.757 56.100 0.222 0.000 0.922 255 R CB 0.360 30.846 30.300 0.310 0.000 1.023 255 R HN 0.551 nan 8.270 nan 0.000 0.458 256 R N 2.578 123.119 120.500 0.068 0.000 2.801 256 R HA 0.037 4.377 4.340 -0.000 0.000 0.273 256 R C -0.006 176.315 176.300 0.034 0.000 1.080 256 R CA -0.208 55.910 56.100 0.030 0.000 1.197 256 R CB 0.410 30.695 30.300 -0.026 0.000 1.109 256 R HN 0.490 nan 8.270 nan 0.000 0.535 257 K N 0.287 120.703 120.400 0.026 0.000 2.326 257 K HA 0.315 4.635 4.320 -0.000 0.000 0.275 257 K C 0.013 176.626 176.600 0.022 0.000 1.018 257 K CA 0.423 56.728 56.287 0.031 0.000 0.962 257 K CB 0.673 33.189 32.500 0.026 0.000 0.953 257 K HN 0.740 nan 8.250 nan 0.000 0.475 258 G N 1.993 110.819 108.800 0.042 0.000 2.491 258 G HA2 0.018 3.978 3.960 -0.000 0.000 0.183 258 G HA3 0.018 3.978 3.960 -0.000 0.000 0.183 258 G C -1.911 173.045 174.900 0.094 0.000 1.221 258 G CA -0.583 44.550 45.100 0.054 0.000 0.996 258 G HN 0.681 nan 8.290 nan 0.000 0.474 259 Q N 0.348 120.232 119.800 0.140 0.000 2.372 259 Q HA 0.642 4.982 4.340 -0.000 0.000 0.273 259 Q C -1.858 174.281 176.000 0.231 0.000 1.078 259 Q CA -0.910 54.992 55.803 0.165 0.000 0.806 259 Q CB 2.829 31.648 28.738 0.134 0.000 1.332 259 Q HN 0.306 nan 8.270 nan 0.000 0.435 260 D N 2.167 122.694 120.400 0.212 0.000 2.304 260 D HA 0.443 5.083 4.640 -0.000 0.000 0.250 260 D C -0.566 175.849 176.300 0.191 0.000 1.107 260 D CA -0.036 54.104 54.000 0.235 0.000 0.885 260 D CB 1.033 41.980 40.800 0.244 0.000 1.192 260 D HN 0.432 nan 8.370 nan 0.000 0.436 261 I N 1.860 122.523 120.570 0.154 0.000 2.410 261 I HA 0.199 4.369 4.170 -0.000 0.000 0.286 261 I C 0.183 176.341 176.117 0.069 0.000 1.009 261 I CA -0.628 60.725 61.300 0.088 0.000 1.111 261 I CB 1.474 39.472 38.000 -0.003 0.000 1.262 261 I HN 0.053 nan 8.210 nan 0.000 0.443 262 E N 6.093 126.343 120.200 0.083 0.000 2.175 262 E HA 0.485 4.835 4.350 -0.000 0.000 0.278 262 E C -0.715 175.796 176.600 -0.147 0.000 0.969 262 E CA -0.762 55.642 56.400 0.007 0.000 0.796 262 E CB 1.729 31.548 29.700 0.198 0.000 1.104 262 E HN 0.390 nan 8.360 nan 0.000 0.395 263 R N 2.783 123.076 120.500 -0.344 0.000 2.393 263 R HA 0.359 4.699 4.340 -0.000 0.000 0.315 263 R C -1.276 174.636 176.300 -0.647 0.000 0.952 263 R CA -0.558 55.222 56.100 -0.532 0.000 0.842 263 R CB 0.933 30.959 30.300 -0.455 0.000 1.163 263 R HN 0.489 nan 8.270 nan 0.000 0.450 264 Y N 1.563 121.553 120.300 -0.516 0.000 2.468 264 Y HA 0.323 4.873 4.550 -0.000 0.000 0.342 264 Y C -0.483 175.051 175.900 -0.611 0.000 1.021 264 Y CA -0.700 57.192 58.100 -0.347 0.000 1.079 264 Y CB 1.601 39.904 38.460 -0.261 0.000 1.226 264 Y HN 0.452 nan 8.280 nan 0.000 0.460 265 Y N 3.204 123.481 120.300 -0.038 0.000 2.836 265 Y HA 0.267 4.816 4.550 -0.000 0.000 0.359 265 Y C -1.825 174.042 175.900 -0.056 0.000 1.060 265 Y CA -2.688 55.367 58.100 -0.075 0.000 1.161 265 Y CB 0.218 38.646 38.460 -0.054 0.000 1.225 265 Y HN 0.461 nan 8.280 nan 0.000 0.621 266 P HA -0.203 nan 4.420 nan 0.000 0.217 266 P C 1.252 178.625 177.300 0.122 0.000 1.150 266 P CA 1.430 64.483 63.100 -0.079 0.000 0.832 266 P CB 0.306 31.686 31.700 -0.533 0.000 0.787 267 A N 0.248 123.182 122.820 0.191 0.000 2.208 267 A HA -0.115 4.205 4.320 -0.000 0.000 0.202 267 A C 0.794 178.470 177.584 0.154 0.000 1.327 267 A CA 0.797 52.969 52.037 0.225 0.000 0.930 267 A CB -1.242 17.898 19.000 0.233 0.000 0.757 267 A HN 0.364 nan 8.150 nan 0.000 0.507 268 E N 0.177 120.459 120.200 0.137 0.000 3.843 268 E HA 0.156 4.506 4.350 -0.000 0.000 0.189 268 E C -1.295 175.362 176.600 0.095 0.000 1.013 268 E CA -0.407 56.054 56.400 0.102 0.000 1.395 268 E CB 0.527 30.280 29.700 0.087 0.000 1.136 268 E HN 0.426 nan 8.360 nan 0.000 0.444 275 R N 1.068 121.587 120.500 0.031 0.000 2.980 275 R HA 0.287 4.627 4.340 -0.000 0.000 0.285 275 R C -1.842 174.480 176.300 0.036 0.000 1.072 275 R CA -0.697 55.421 56.100 0.029 0.000 1.203 275 R CB -0.384 29.932 30.300 0.026 0.000 1.163 275 R HN 0.155 nan 8.270 nan 0.000 0.545 276 P HA -0.026 nan 4.420 nan 0.000 0.264 276 P C -0.251 177.080 177.300 0.052 0.000 1.193 276 P CA 0.445 63.571 63.100 0.042 0.000 0.763 276 P CB 0.104 31.828 31.700 0.040 0.000 0.810 277 I N -0.084 120.525 120.570 0.066 0.000 2.471 277 I HA 0.215 4.385 4.170 -0.000 0.000 0.286 277 I C 0.324 176.489 176.117 0.079 0.000 1.079 277 I CA -0.292 61.052 61.300 0.074 0.000 1.398 277 I CB -0.101 37.956 38.000 0.094 0.000 1.403 277 I HN 0.246 nan 8.210 nan 0.000 0.530 278 N N 5.659 124.395 118.700 0.060 0.000 2.497 278 N HA 0.472 5.212 4.740 -0.000 0.000 0.271 278 N C -0.669 174.880 175.510 0.065 0.000 1.142 278 N CA -0.646 52.432 53.050 0.048 0.000 0.965 278 N CB 0.925 39.418 38.487 0.009 0.000 1.077 278 N HN 0.531 nan 8.380 nan 0.000 0.462 279 L N 0.506 121.784 121.223 0.091 0.000 2.250 279 L HA 0.707 5.047 4.340 -0.000 0.000 0.252 279 L C -0.640 176.282 176.870 0.087 0.000 1.054 279 L CA -1.004 53.908 54.840 0.120 0.000 0.856 279 L CB 1.381 43.561 42.059 0.203 0.000 1.443 279 L HN 0.421 nan 8.230 nan 0.000 0.427 280 R N 0.201 120.769 120.500 0.113 0.000 2.621 280 R HA 0.834 5.174 4.340 -0.000 0.000 0.284 280 R C -1.719 174.656 176.300 0.125 0.000 0.998 280 R CA -0.200 55.926 56.100 0.044 0.000 0.895 280 R CB 1.734 31.984 30.300 -0.082 0.000 1.195 280 R HN 1.219 nan 8.270 nan 0.000 0.450 281 C N 0.552 119.882 119.300 0.049 0.000 3.285 281 C HA 0.671 5.131 4.460 -0.000 0.000 0.325 281 C C -1.262 173.710 174.990 -0.030 0.000 1.304 281 C CA -0.914 58.057 59.018 -0.079 0.000 1.319 281 C CB 1.676 29.125 27.740 -0.485 0.000 1.640 281 C HN 0.949 nan 8.230 nan 0.000 0.477 282 E N 0.681 120.867 120.200 -0.024 0.000 2.256 282 E HA 0.700 5.050 4.350 -0.000 0.000 0.267 282 E C -1.497 175.165 176.600 0.103 0.000 0.892 282 E CA -0.630 55.825 56.400 0.091 0.000 0.775 282 E CB 2.237 31.981 29.700 0.073 0.000 1.207 282 E HN 0.612 nan 8.360 nan 0.000 0.420 283 L N 3.404 124.784 121.223 0.263 0.000 2.333 283 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 283 L C -1.730 175.255 176.870 0.191 0.000 1.004 283 L CA -0.509 54.461 54.840 0.217 0.000 0.820 283 L CB 0.972 43.165 42.059 0.223 0.000 1.247 283 L HN 0.502 nan 8.230 nan 0.000 0.416 284 L N 6.611 127.905 121.223 0.120 0.000 2.341 284 L HA 0.558 4.898 4.340 -0.000 0.000 0.278 284 L C -0.713 176.326 176.870 0.283 0.000 1.005 284 L CA -0.573 54.336 54.840 0.114 0.000 0.818 284 L CB 1.901 43.870 42.059 -0.151 0.000 1.259 284 L HN 0.556 nan 8.230 nan 0.000 0.418 285 I N 5.015 125.795 120.570 0.350 0.000 2.418 285 I HA 0.307 4.477 4.170 -0.000 0.000 0.287 285 I C -2.152 174.116 176.117 0.251 0.000 1.008 285 I CA -2.041 59.437 61.300 0.297 0.000 1.104 285 I CB 2.659 40.748 38.000 0.150 0.000 1.264 285 I HN 0.310 nan 8.210 nan 0.000 0.438 286 P HA 0.145 nan 4.420 nan 0.000 0.265 286 P C -0.777 176.454 177.300 -0.116 0.000 1.222 286 P CA 0.145 63.007 63.100 -0.397 0.000 0.767 286 P CB 0.986 32.496 31.700 -0.317 0.000 0.801 287 I N 3.812 124.322 120.570 -0.101 0.000 2.646 287 I HA 0.406 4.576 4.170 -0.000 0.000 0.299 287 I C 0.502 176.640 176.117 0.035 0.000 1.036 287 I CA -0.999 60.329 61.300 0.046 0.000 1.074 287 I CB 2.228 40.331 38.000 0.171 0.000 1.258 287 I HN 0.201 nan 8.210 nan 0.000 0.430 288 R N 6.067 126.602 120.500 0.058 0.000 2.352 288 R HA 0.461 4.801 4.340 -0.000 0.000 0.304 288 R C -0.623 175.703 176.300 0.044 0.000 1.104 288 R CA -0.679 55.442 56.100 0.035 0.000 0.991 288 R CB 0.603 30.916 30.300 0.023 0.000 1.140 288 R HN 0.595 nan 8.270 nan 0.000 0.540 289 R N 2.552 123.070 120.500 0.031 0.000 2.643 289 R HA 0.095 4.435 4.340 -0.000 0.000 0.270 289 R C -0.115 176.179 176.300 -0.011 0.000 1.061 289 R CA 0.297 56.397 56.100 -0.000 0.000 1.107 289 R CB 0.868 31.122 30.300 -0.076 0.000 0.999 289 R HN 0.342 nan 8.270 nan 0.000 0.460 290 K N 2.447 122.840 120.400 -0.011 0.000 2.144 290 K HA 0.205 4.525 4.320 -0.000 0.000 0.270 290 K C -0.668 175.918 176.600 -0.023 0.000 1.005 290 K CA -0.683 55.598 56.287 -0.010 0.000 0.932 290 K CB 0.744 33.243 32.500 -0.001 0.000 1.021 290 K HN 0.172 nan 8.250 nan 0.000 0.462 291 L N 2.098 123.310 121.223 -0.018 0.000 2.278 291 L HA 0.279 4.619 4.340 -0.000 0.000 0.287 291 L C 0.373 177.233 176.870 -0.016 0.000 1.072 291 L CA -0.285 54.543 54.840 -0.021 0.000 0.819 291 L CB 0.511 42.561 42.059 -0.016 0.000 1.176 291 L HN 0.561 nan 8.230 nan 0.000 0.435 292 A N 2.668 125.476 122.820 -0.019 0.000 2.488 292 A HA 0.628 4.948 4.320 -0.000 0.000 0.249 292 A C 0.697 178.275 177.584 -0.010 0.000 1.083 292 A CA -0.015 52.014 52.037 -0.013 0.000 0.768 292 A CB 0.003 18.994 19.000 -0.015 0.000 1.017 292 A HN 0.899 nan 8.150 nan 0.000 0.496 293 A N 2.195 125.011 122.820 -0.006 0.000 2.371 293 A HA 0.611 4.931 4.320 -0.000 0.000 0.257 293 A C 0.942 178.523 177.584 -0.005 0.000 1.089 293 A CA 0.176 52.210 52.037 -0.005 0.000 0.794 293 A CB -0.042 18.956 19.000 -0.003 0.000 1.029 293 A HN 2.049 nan 8.150 nan 0.000 0.488 294 A N 0.000 122.817 122.820 -0.005 0.000 2.254 294 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 294 A CA 0.000 52.035 52.037 -0.004 0.000 0.836 294 A CB 0.000 18.998 19.000 -0.004 0.000 0.831 294 A HN 0.000 nan 8.150 nan 0.000 0.486