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 1wu3_1_I DATA FIRST_RESID 1 DATA SEQUENCE INYKQLQLQE RTNIRKCQEL LEQLNGKINL TYRADFKIPM EMTEKMQKSY DATA SEQUENCE TAFAIQEMLQ NVFLVFRNNF SSTGWNETIV VRLLDELHQQ TVFLKTVLEE DATA SEQUENCE KQEERLTWEM SSTALHLKSY YWRVQRYLKL MKYNSYAWMV VRAEIFRNFL DATA SEQUENCE IIRRLTRNFQ N 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 I HA 0.000 nan 4.170 nan 0.000 0.288 1 I C 0.000 175.784 176.117 -0.555 0.000 1.063 1 I CA 0.000 61.070 61.300 -0.383 0.000 1.566 1 I CB 0.000 37.740 38.000 -0.434 0.000 1.214 2 N N 5.597 123.990 118.700 -0.511 0.000 2.408 2 N HA 0.377 5.116 4.740 -0.002 0.000 0.280 2 N C -0.773 174.417 175.510 -0.533 0.000 1.002 2 N CA -0.715 52.065 53.050 -0.450 0.000 0.907 2 N CB 1.146 39.503 38.487 -0.218 0.000 1.161 2 N HN 0.547 nan 8.380 nan 0.000 0.488 3 Y N 0.917 121.107 120.300 -0.184 0.000 2.471 3 Y HA 0.154 4.703 4.550 -0.001 0.000 0.286 3 Y C 1.634 177.432 175.900 -0.171 0.000 1.188 3 Y CA -0.240 57.685 58.100 -0.292 0.000 1.286 3 Y CB 0.318 38.646 38.460 -0.219 0.000 1.072 3 Y HN 0.583 nan 8.280 nan 0.000 0.517 4 K N 0.309 120.706 120.400 -0.005 0.000 2.168 4 K HA -0.084 4.235 4.320 -0.002 0.000 0.201 4 K C 2.103 178.705 176.600 0.002 0.000 1.049 4 K CA 0.660 56.959 56.287 0.021 0.000 0.974 4 K CB -0.054 32.455 32.500 0.014 0.000 0.792 4 K HN 0.087 nan 8.250 nan 0.000 0.463 5 Q N 0.971 120.757 119.800 -0.024 0.000 2.061 5 Q HA -0.113 4.227 4.340 -0.002 0.000 0.204 5 Q C 1.924 177.946 176.000 0.036 0.000 0.984 5 Q CA 1.769 57.573 55.803 0.002 0.000 0.846 5 Q CB -0.591 28.153 28.738 0.010 0.000 0.902 5 Q HN 0.368 nan 8.270 nan 0.000 0.421 6 L N 0.005 121.235 121.223 0.011 0.000 2.012 6 L HA -0.271 4.068 4.340 -0.002 0.000 0.210 6 L C 2.730 179.633 176.870 0.055 0.000 1.073 6 L CA 2.148 57.013 54.840 0.041 0.000 0.748 6 L CB -0.413 41.496 42.059 -0.249 0.000 0.891 6 L HN 0.514 nan 8.230 nan 0.000 0.431 7 Q N -0.568 119.266 119.800 0.057 0.000 2.061 7 Q HA -0.293 4.046 4.340 -0.002 0.000 0.204 7 Q C 2.210 178.280 176.000 0.116 0.000 0.984 7 Q CA 2.264 58.189 55.803 0.203 0.000 0.846 7 Q CB -0.196 28.668 28.738 0.211 0.000 0.902 7 Q HN 0.478 nan 8.270 nan 0.000 0.421 8 L N 0.517 121.772 121.223 0.052 0.000 2.109 8 L HA -0.122 4.217 4.340 -0.002 0.000 0.207 8 L C 2.358 179.211 176.870 -0.029 0.000 1.086 8 L CA 1.925 56.772 54.840 0.012 0.000 0.760 8 L CB -0.630 41.427 42.059 -0.003 0.000 0.910 8 L HN 0.285 nan 8.230 nan 0.000 0.437 9 Q N -0.184 119.581 119.800 -0.057 0.000 2.014 9 Q HA -0.253 4.086 4.340 -0.002 0.000 0.207 9 Q C 2.140 178.063 176.000 -0.129 0.000 0.993 9 Q CA 2.244 57.944 55.803 -0.172 0.000 0.850 9 Q CB -0.226 28.313 28.738 -0.332 0.000 0.916 9 Q HN 0.453 nan 8.270 nan 0.000 0.417 10 E N 0.078 120.265 120.200 -0.022 0.000 2.077 10 E HA -0.167 4.183 4.350 -0.002 0.000 0.193 10 E C 2.086 178.680 176.600 -0.010 0.000 0.989 10 E CA 1.091 57.505 56.400 0.023 0.000 0.800 10 E CB -0.189 29.604 29.700 0.154 0.000 0.746 10 E HN 0.396 nan 8.360 nan 0.000 0.452 11 R N -0.116 120.386 120.500 0.003 0.000 2.081 11 R HA -0.071 4.268 4.340 -0.002 0.000 0.235 11 R C 2.407 178.675 176.300 -0.054 0.000 1.131 11 R CA 1.587 57.677 56.100 -0.017 0.000 0.960 11 R CB -0.415 29.887 30.300 0.003 0.000 0.856 11 R HN 0.121 nan 8.270 nan 0.000 0.436 12 T N 1.172 115.686 114.554 -0.066 0.000 2.668 12 T HA -0.069 4.280 4.350 -0.002 0.000 0.262 12 T C 1.493 176.127 174.700 -0.110 0.000 1.045 12 T CA 1.366 63.416 62.100 -0.083 0.000 1.152 12 T CB -0.219 68.595 68.868 -0.090 0.000 0.864 12 T HN 0.247 nan 8.240 nan 0.000 0.419 13 N N 1.229 119.852 118.700 -0.128 0.000 2.120 13 N HA -0.018 4.721 4.740 -0.002 0.000 0.188 13 N C 1.694 177.089 175.510 -0.192 0.000 1.024 13 N CA 0.684 53.644 53.050 -0.150 0.000 0.852 13 N CB -0.540 37.855 38.487 -0.154 0.000 1.003 13 N HN 0.216 nan 8.380 nan 0.000 0.424 14 I N 1.537 121.990 120.570 -0.196 0.000 2.614 14 I HA -0.109 4.060 4.170 -0.002 0.000 0.258 14 I C 2.364 178.291 176.117 -0.316 0.000 1.189 14 I CA 0.684 61.796 61.300 -0.314 0.000 1.462 14 I CB -0.224 37.649 38.000 -0.213 0.000 1.092 14 I HN 0.079 nan 8.210 nan 0.000 0.442 15 R N 0.716 121.102 120.500 -0.190 0.000 2.073 15 R HA -0.203 4.136 4.340 -0.002 0.000 0.234 15 R C 2.167 178.378 176.300 -0.148 0.000 1.134 15 R CA 1.657 57.672 56.100 -0.141 0.000 0.952 15 R CB -0.165 30.081 30.300 -0.090 0.000 0.850 15 R HN 0.273 nan 8.270 nan 0.000 0.433 16 K N -0.124 120.184 120.400 -0.153 0.000 2.097 16 K HA -0.129 4.190 4.320 -0.002 0.000 0.206 16 K C 2.230 178.725 176.600 -0.175 0.000 1.049 16 K CA 1.653 57.858 56.287 -0.137 0.000 0.933 16 K CB -0.182 32.245 32.500 -0.122 0.000 0.717 16 K HN 0.263 nan 8.250 nan 0.000 0.442 17 C N 1.172 120.293 119.300 -0.299 0.000 2.440 17 C HA -0.088 4.371 4.460 -0.002 0.000 0.278 17 C C 2.626 177.468 174.990 -0.246 0.000 1.295 17 C CA 0.566 59.344 59.018 -0.398 0.000 1.738 17 C CB -0.688 26.512 27.740 -0.899 0.000 1.987 17 C HN 0.493 nan 8.230 nan 0.000 0.492 18 Q N 0.558 120.215 119.800 -0.239 0.000 2.050 18 Q HA -0.209 4.130 4.340 -0.002 0.000 0.202 18 Q C 2.142 178.208 176.000 0.110 0.000 0.980 18 Q CA 1.618 57.440 55.803 0.032 0.000 0.840 18 Q CB -0.179 28.524 28.738 -0.059 0.000 0.898 18 Q HN 0.722 nan 8.270 nan 0.000 0.424 19 E N 0.126 120.337 120.200 0.018 0.000 2.106 19 E HA -0.178 4.171 4.350 -0.002 0.000 0.192 19 E C 1.936 178.530 176.600 -0.009 0.000 0.984 19 E CA 0.561 56.974 56.400 0.022 0.000 0.806 19 E CB 0.022 29.715 29.700 -0.012 0.000 0.750 19 E HN 0.135 nan 8.360 nan 0.000 0.458 20 L N 0.730 121.924 121.223 -0.048 0.000 2.046 20 L HA -0.148 4.191 4.340 -0.002 0.000 0.208 20 L C 2.260 179.060 176.870 -0.116 0.000 1.077 20 L CA 1.248 56.032 54.840 -0.094 0.000 0.747 20 L CB -0.685 41.300 42.059 -0.122 0.000 0.896 20 L HN 0.155 nan 8.230 nan 0.000 0.432 21 L N -0.442 120.757 121.223 -0.040 0.000 2.042 21 L HA -0.225 4.114 4.340 -0.002 0.000 0.210 21 L C 2.406 179.247 176.870 -0.049 0.000 1.076 21 L CA 1.691 56.512 54.840 -0.032 0.000 0.749 21 L CB -0.461 41.736 42.059 0.230 0.000 0.893 21 L HN 0.338 nan 8.230 nan 0.000 0.432 22 E N -1.124 119.106 120.200 0.050 0.000 2.204 22 E HA -0.246 4.103 4.350 -0.002 0.000 0.195 22 E C 2.030 178.595 176.600 -0.058 0.000 0.990 22 E CA 1.021 57.431 56.400 0.016 0.000 0.821 22 E CB -0.096 29.653 29.700 0.080 0.000 0.750 22 E HN 0.642 nan 8.360 nan 0.000 0.477 23 Q N 0.156 119.905 119.800 -0.084 0.000 2.488 23 Q HA -0.040 4.299 4.340 -0.002 0.000 0.211 23 Q C 1.985 177.885 176.000 -0.166 0.000 0.967 23 Q CA 0.326 56.071 55.803 -0.097 0.000 0.926 23 Q CB 0.108 28.793 28.738 -0.089 0.000 0.992 23 Q HN 0.343 nan 8.270 nan 0.000 0.506 24 L N -0.182 120.860 121.223 -0.302 0.000 2.056 24 L HA -0.130 4.209 4.340 -0.002 0.000 0.207 24 L C 0.793 177.444 176.870 -0.365 0.000 1.078 24 L CA 1.109 55.600 54.840 -0.581 0.000 0.749 24 L CB 0.083 41.432 42.059 -1.184 0.000 0.901 24 L HN 0.279 nan 8.230 nan 0.000 0.433 25 N N -1.024 117.599 118.700 -0.128 0.000 3.161 25 N HA 0.237 4.976 4.740 -0.002 0.000 0.174 25 N C -0.341 175.236 175.510 0.110 0.000 1.308 25 N CA 0.177 53.299 53.050 0.119 0.000 1.294 25 N CB 0.318 39.089 38.487 0.473 0.000 1.642 25 N HN 0.297 nan 8.380 nan 0.000 0.624 26 G N 1.797 110.628 108.800 0.051 0.000 2.828 26 G HA2 -0.283 3.676 3.960 -0.002 0.000 0.463 26 G HA3 -0.283 3.676 3.960 -0.002 0.000 0.463 26 G C -0.372 174.538 174.900 0.016 0.000 1.394 26 G CA -0.203 44.922 45.100 0.043 0.000 0.862 26 G HN 0.531 nan 8.290 nan 0.000 0.540 27 K N -0.372 120.029 120.400 0.001 0.000 2.469 27 K HA 0.417 4.736 4.320 -0.002 0.000 0.274 27 K C 0.669 177.232 176.600 -0.061 0.000 0.983 27 K CA -0.056 56.206 56.287 -0.043 0.000 0.974 27 K CB 0.504 32.978 32.500 -0.042 0.000 0.913 27 K HN 0.525 nan 8.250 nan 0.000 0.493 28 I N 2.544 123.015 120.570 -0.165 0.000 2.352 28 I HA 0.045 4.214 4.170 -0.002 0.000 0.290 28 I C -0.141 175.882 176.117 -0.157 0.000 1.036 28 I CA -0.338 60.842 61.300 -0.201 0.000 1.336 28 I CB 0.166 37.831 38.000 -0.558 0.000 1.407 28 I HN 0.745 nan 8.210 nan 0.000 0.497 29 N N 6.449 125.099 118.700 -0.083 0.000 2.439 29 N HA 0.154 4.893 4.740 -0.002 0.000 0.249 29 N C 0.332 175.718 175.510 -0.207 0.000 1.003 29 N CA -0.384 52.550 53.050 -0.193 0.000 0.942 29 N CB 1.048 39.335 38.487 -0.333 0.000 1.115 29 N HN 0.384 nan 8.380 nan 0.000 0.505 30 L N 2.288 123.427 121.223 -0.141 0.000 2.610 30 L HA 0.111 4.450 4.340 -0.002 0.000 0.232 30 L C 0.702 177.534 176.870 -0.063 0.000 1.149 30 L CA 0.833 55.646 54.840 -0.045 0.000 0.872 30 L CB -0.800 41.258 42.059 -0.001 0.000 0.992 30 L HN 0.717 nan 8.230 nan 0.000 0.447 31 T N -2.921 111.506 114.554 -0.212 0.000 3.149 31 T HA 0.435 4.784 4.350 -0.002 0.000 0.373 31 T C -0.451 174.113 174.700 -0.227 0.000 1.364 31 T CA -0.487 61.522 62.100 -0.152 0.000 1.110 31 T CB -0.151 68.652 68.868 -0.109 0.000 1.127 31 T HN -0.040 nan 8.240 nan 0.000 0.576 32 Y N 0.532 120.852 120.300 0.034 0.000 2.621 32 Y HA 0.504 5.053 4.550 -0.002 0.000 0.334 32 Y C 1.862 177.780 175.900 0.029 0.000 1.074 32 Y CA -1.744 56.389 58.100 0.054 0.000 1.149 32 Y CB 1.669 40.152 38.460 0.038 0.000 1.302 32 Y HN 0.249 nan 8.280 nan 0.000 0.501 33 R N 0.985 121.638 120.500 0.255 0.000 2.152 33 R HA -0.014 4.325 4.340 -0.002 0.000 0.232 33 R C 0.411 176.712 176.300 0.002 0.000 1.117 33 R CA 0.786 56.953 56.100 0.112 0.000 0.981 33 R CB -0.258 30.113 30.300 0.119 0.000 0.870 33 R HN 0.556 nan 8.270 nan 0.000 0.451 34 A N 1.886 124.675 122.820 -0.053 0.000 2.477 34 A HA 0.051 4.370 4.320 -0.002 0.000 0.246 34 A C -0.468 176.884 177.584 -0.386 0.000 1.078 34 A CA -0.082 51.740 52.037 -0.359 0.000 0.770 34 A CB 0.370 19.016 19.000 -0.590 0.000 1.011 34 A HN 0.076 nan 8.150 nan 0.000 0.494 35 D N 1.932 122.004 120.400 -0.546 0.000 2.575 35 D HA 0.414 5.053 4.640 -0.002 0.000 0.250 35 D C -0.570 175.446 176.300 -0.473 0.000 1.279 35 D CA -0.376 53.418 54.000 -0.343 0.000 0.925 35 D CB 0.563 41.267 40.800 -0.160 0.000 1.261 35 D HN 0.284 nan 8.370 nan 0.000 0.567 36 F N 2.328 122.256 119.950 -0.037 0.000 2.765 36 F HA 0.158 4.684 4.527 -0.002 0.000 0.302 36 F C 0.914 176.779 175.800 0.109 0.000 1.111 36 F CA -0.313 57.681 58.000 -0.011 0.000 1.359 36 F CB 0.141 39.076 39.000 -0.108 0.000 1.097 36 F HN 0.142 nan 8.300 nan 0.000 0.577 37 K N 1.152 121.658 120.400 0.176 0.000 4.326 37 K HA -0.197 4.122 4.320 -0.002 0.000 0.299 37 K C -0.396 176.261 176.600 0.095 0.000 1.005 37 K CA 0.381 56.728 56.287 0.101 0.000 0.935 37 K CB -2.356 30.175 32.500 0.051 0.000 1.551 37 K HN 0.397 nan 8.250 nan 0.000 0.438 38 I N 2.451 123.016 120.570 -0.008 0.000 2.752 38 I HA -0.051 4.118 4.170 -0.002 0.000 0.289 38 I C -1.214 174.773 176.117 -0.217 0.000 1.197 38 I CA -1.468 59.633 61.300 -0.331 0.000 1.432 38 I CB -0.090 37.729 38.000 -0.301 0.000 1.359 38 I HN 0.117 nan 8.210 nan 0.000 0.571 39 P HA -0.047 nan 4.420 nan 0.000 0.264 39 P C 0.678 177.933 177.300 -0.076 0.000 1.183 39 P CA -0.071 62.962 63.100 -0.112 0.000 0.763 39 P CB 0.521 32.190 31.700 -0.052 0.000 0.807 40 M N 1.932 121.506 119.600 -0.044 0.000 2.144 40 M HA -0.238 4.241 4.480 -0.002 0.000 0.260 40 M C 1.241 177.541 176.300 -0.000 0.000 1.067 40 M CA 2.039 57.326 55.300 -0.022 0.000 1.095 40 M CB -1.125 31.468 32.600 -0.012 0.000 1.365 40 M HN 0.135 nan 8.290 nan 0.000 0.406 41 E N 1.131 121.348 120.200 0.027 0.000 2.130 41 E HA -0.146 4.203 4.350 -0.002 0.000 0.196 41 E C 1.974 178.596 176.600 0.037 0.000 0.998 41 E CA 1.916 58.346 56.400 0.049 0.000 0.806 41 E CB -0.498 29.252 29.700 0.083 0.000 0.738 41 E HN 0.616 nan 8.360 nan 0.000 0.459 42 M N 0.336 119.944 119.600 0.014 0.000 2.623 42 M HA -0.104 4.375 4.480 -0.002 0.000 0.258 42 M C 1.066 177.365 176.300 -0.002 0.000 1.067 42 M CA 1.441 56.745 55.300 0.006 0.000 1.068 42 M CB -0.389 32.186 32.600 -0.042 0.000 1.409 42 M HN 0.235 nan 8.290 nan 0.000 0.504 43 T N -4.900 109.652 114.554 -0.003 0.000 3.004 43 T HA 0.227 4.576 4.350 -0.002 0.000 0.266 43 T C 0.313 175.011 174.700 -0.004 0.000 0.986 43 T CA -0.341 61.755 62.100 -0.007 0.000 0.902 43 T CB 0.380 69.242 68.868 -0.010 0.000 1.118 43 T HN 0.107 nan 8.240 nan 0.000 0.522 44 E N 1.944 122.148 120.200 0.007 0.000 2.366 44 E HA 0.412 4.761 4.350 -0.002 0.000 0.266 44 E C -0.156 176.445 176.600 0.002 0.000 1.051 44 E CA -0.324 56.082 56.400 0.011 0.000 0.884 44 E CB 0.840 30.557 29.700 0.028 0.000 1.006 44 E HN 0.241 nan 8.360 nan 0.000 0.417 45 K N 3.275 123.671 120.400 -0.006 0.000 2.322 45 K HA 0.257 4.576 4.320 -0.002 0.000 0.283 45 K C -0.498 176.099 176.600 -0.006 0.000 1.042 45 K CA 0.041 56.314 56.287 -0.024 0.000 0.958 45 K CB 0.300 32.783 32.500 -0.028 0.000 0.984 45 K HN 0.483 nan 8.250 nan 0.000 0.473 46 M N 0.962 120.548 119.600 -0.022 0.000 2.704 46 M HA 0.365 4.844 4.480 -0.002 0.000 0.284 46 M C -1.076 175.188 176.300 -0.061 0.000 1.275 46 M CA -1.302 54.012 55.300 0.024 0.000 0.811 46 M CB 1.427 34.102 32.600 0.124 0.000 1.741 46 M HN 0.257 nan 8.290 nan 0.000 0.458 47 Q N 1.638 121.384 119.800 -0.089 0.000 2.286 47 Q HA 0.079 4.418 4.340 -0.002 0.000 0.290 47 Q C 0.438 176.251 176.000 -0.312 0.000 1.049 47 Q CA 0.597 56.226 55.803 -0.290 0.000 0.923 47 Q CB 0.675 29.023 28.738 -0.650 0.000 1.183 47 Q HN 0.596 nan 8.270 nan 0.000 0.383 48 K N 0.842 121.040 120.400 -0.337 0.000 2.127 48 K HA -0.305 4.014 4.320 -0.002 0.000 0.212 48 K C 1.915 178.275 176.600 -0.399 0.000 1.050 48 K CA 2.028 58.060 56.287 -0.425 0.000 0.929 48 K CB -0.170 31.933 32.500 -0.662 0.000 0.715 48 K HN 0.775 nan 8.250 nan 0.000 0.457 49 S N -0.099 115.332 115.700 -0.448 0.000 2.371 49 S HA -0.123 4.346 4.470 -0.002 0.000 0.224 49 S C 1.947 176.071 174.600 -0.794 0.000 1.029 49 S CA 0.655 58.533 58.200 -0.537 0.000 0.978 49 S CB -0.485 62.398 63.200 -0.527 0.000 0.833 49 S HN 0.187 nan 8.310 nan 0.000 0.466 50 Y N 2.951 122.859 120.300 -0.653 0.000 2.274 50 Y HA -0.023 4.527 4.550 -0.001 0.000 0.290 50 Y C 3.014 178.683 175.900 -0.384 0.000 1.145 50 Y CA 0.637 58.411 58.100 -0.543 0.000 1.203 50 Y CB -1.756 36.657 38.460 -0.078 0.000 0.984 50 Y HN 0.316 nan 8.280 nan 0.000 0.533 51 T N 0.182 114.652 114.554 -0.139 0.000 2.684 51 T HA -0.204 4.145 4.350 -0.002 0.000 0.267 51 T C 2.236 176.859 174.700 -0.130 0.000 1.036 51 T CA 1.598 63.571 62.100 -0.211 0.000 1.148 51 T CB -0.553 67.988 68.868 -0.545 0.000 0.863 51 T HN 0.414 nan 8.240 nan 0.000 0.436 52 A N 0.650 123.474 122.820 0.006 0.000 1.933 52 A HA 0.030 4.349 4.320 -0.002 0.000 0.218 52 A C 2.075 179.709 177.584 0.084 0.000 1.175 52 A CA 1.173 53.348 52.037 0.229 0.000 0.628 52 A CB -1.003 18.133 19.000 0.227 0.000 0.814 52 A HN 0.591 nan 8.150 nan 0.000 0.444 53 F N -0.030 119.765 119.950 -0.257 0.000 2.134 53 F HA -0.176 4.350 4.527 -0.001 0.000 0.299 53 F C 2.903 178.407 175.800 -0.492 0.000 1.097 53 F CA 0.445 58.064 58.000 -0.635 0.000 1.264 53 F CB -0.174 37.897 39.000 -1.549 0.000 1.001 53 F HN 0.323 nan 8.300 nan 0.000 0.479 54 A N 0.760 123.530 122.820 -0.083 0.000 1.898 54 A HA -0.139 4.180 4.320 -0.002 0.000 0.216 54 A C 2.099 179.822 177.584 0.230 0.000 1.181 54 A CA 1.325 53.528 52.037 0.276 0.000 0.620 54 A CB -0.992 18.196 19.000 0.314 0.000 0.819 54 A HN 0.371 nan 8.150 nan 0.000 0.442 55 I N -0.600 120.063 120.570 0.155 0.000 2.179 55 I HA -0.322 3.847 4.170 -0.002 0.000 0.242 55 I C 2.821 179.049 176.117 0.185 0.000 1.088 55 I CA 1.897 63.300 61.300 0.171 0.000 1.357 55 I CB -0.382 37.718 38.000 0.168 0.000 1.051 55 I HN 0.567 nan 8.210 nan 0.000 0.409 56 Q N 1.143 121.045 119.800 0.170 0.000 2.030 56 Q HA -0.313 4.026 4.340 -0.002 0.000 0.204 56 Q C 2.080 178.172 176.000 0.153 0.000 0.986 56 Q CA 2.171 58.063 55.803 0.149 0.000 0.843 56 Q CB -0.083 28.732 28.738 0.129 0.000 0.904 56 Q HN 0.291 nan 8.270 nan 0.000 0.420 57 E N 0.131 120.452 120.200 0.201 0.000 2.070 57 E HA -0.206 4.143 4.350 -0.002 0.000 0.197 57 E C 1.896 178.588 176.600 0.153 0.000 1.004 57 E CA 1.955 58.492 56.400 0.227 0.000 0.805 57 E CB -0.189 29.756 29.700 0.409 0.000 0.744 57 E HN 0.483 nan 8.360 nan 0.000 0.451 58 M N -0.837 118.894 119.600 0.219 0.000 2.067 58 M HA -0.166 4.313 4.480 -0.002 0.000 0.260 58 M C 1.931 178.311 176.300 0.133 0.000 1.069 58 M CA 0.982 56.421 55.300 0.231 0.000 1.117 58 M CB -0.282 32.517 32.600 0.332 0.000 1.334 58 M HN 0.164 nan 8.290 nan 0.000 0.407 59 L N 0.423 121.756 121.223 0.183 0.000 2.083 59 L HA -0.197 4.142 4.340 -0.002 0.000 0.209 59 L C 2.396 179.372 176.870 0.177 0.000 1.083 59 L CA 1.875 56.840 54.840 0.208 0.000 0.752 59 L CB -1.042 41.129 42.059 0.186 0.000 0.899 59 L HN 0.361 nan 8.230 nan 0.000 0.433 60 Q N -1.186 118.675 119.800 0.103 0.000 2.079 60 Q HA -0.148 4.191 4.340 -0.002 0.000 0.200 60 Q C 1.981 178.025 176.000 0.074 0.000 0.974 60 Q CA 1.229 57.084 55.803 0.087 0.000 0.840 60 Q CB -0.054 28.712 28.738 0.047 0.000 0.898 60 Q HN 0.542 nan 8.270 nan 0.000 0.430 61 N N -0.189 118.435 118.700 -0.126 0.000 2.270 61 N HA -0.096 4.643 4.740 -0.002 0.000 0.181 61 N C 1.785 177.183 175.510 -0.186 0.000 1.016 61 N CA 0.896 53.733 53.050 -0.356 0.000 0.870 61 N CB 0.156 37.923 38.487 -1.200 0.000 0.979 61 N HN 0.064 nan 8.380 nan 0.000 0.431 62 V N 1.088 120.986 119.914 -0.028 0.000 2.515 62 V HA -0.190 3.929 4.120 -0.002 0.000 0.250 62 V C 1.971 178.288 176.094 0.372 0.000 1.058 62 V CA 1.107 63.545 62.300 0.230 0.000 1.064 62 V CB -0.659 31.373 31.823 0.349 0.000 0.675 62 V HN 0.167 nan 8.190 nan 0.000 0.461 63 F N 0.456 120.532 119.950 0.209 0.000 2.134 63 F HA -0.158 4.368 4.527 -0.002 0.000 0.299 63 F C 2.027 177.954 175.800 0.211 0.000 1.097 63 F CA 1.594 59.732 58.000 0.229 0.000 1.264 63 F CB -0.150 38.953 39.000 0.173 0.000 1.001 63 F HN 0.036 nan 8.300 nan 0.000 0.479 64 L N -0.827 120.610 121.223 0.357 0.000 2.083 64 L HA -0.216 4.123 4.340 -0.002 0.000 0.209 64 L C 2.345 179.292 176.870 0.129 0.000 1.083 64 L CA 0.929 55.905 54.840 0.226 0.000 0.752 64 L CB -0.987 41.166 42.059 0.158 0.000 0.899 64 L HN 0.020 nan 8.230 nan 0.000 0.433 65 V N -0.679 119.294 119.914 0.098 0.000 2.343 65 V HA -0.267 3.852 4.120 -0.002 0.000 0.247 65 V C 1.982 178.102 176.094 0.043 0.000 1.051 65 V CA 1.811 64.108 62.300 -0.005 0.000 1.036 65 V CB -0.557 31.200 31.823 -0.109 0.000 0.654 65 V HN 0.268 nan 8.190 nan 0.000 0.451 66 F N -0.385 119.681 119.950 0.193 0.000 2.811 66 F HA 0.111 4.637 4.527 -0.001 0.000 0.301 66 F C 2.282 178.137 175.800 0.092 0.000 1.151 66 F CA 0.477 58.585 58.000 0.181 0.000 1.412 66 F CB -0.177 38.820 39.000 -0.005 0.000 1.113 66 F HN -0.052 nan 8.300 nan 0.000 0.579 67 R N 0.290 120.880 120.500 0.151 0.000 2.193 67 R HA -0.010 4.329 4.340 -0.002 0.000 0.213 67 R C 0.831 177.218 176.300 0.146 0.000 1.055 67 R CA 0.214 56.366 56.100 0.086 0.000 0.995 67 R CB -0.031 30.312 30.300 0.072 0.000 0.893 67 R HN 0.106 nan 8.270 nan 0.000 0.459 68 N N 1.035 119.871 118.700 0.226 0.000 2.326 68 N HA -0.118 4.621 4.740 -0.002 0.000 0.239 68 N C -0.415 175.231 175.510 0.227 0.000 1.301 68 N CA 0.144 53.299 53.050 0.175 0.000 0.909 68 N CB 0.177 38.844 38.487 0.299 0.000 1.156 68 N HN 0.088 nan 8.380 nan 0.000 0.462 69 N N 0.387 119.055 118.700 -0.053 0.000 2.442 69 N HA 0.033 4.772 4.740 -0.002 0.000 0.265 69 N C -0.429 175.193 175.510 0.186 0.000 1.138 69 N CA -0.099 52.895 53.050 -0.092 0.000 0.956 69 N CB -0.104 38.232 38.487 -0.251 0.000 1.067 69 N HN 0.485 nan 8.380 nan 0.000 0.474 70 F N 1.123 120.968 119.950 -0.175 0.000 2.775 70 F HA 0.380 4.906 4.527 -0.001 0.000 0.313 70 F C 1.366 176.882 175.800 -0.474 0.000 1.121 70 F CA -0.581 57.023 58.000 -0.659 0.000 1.206 70 F CB -0.812 37.410 39.000 -1.296 0.000 1.052 70 F HN 0.348 nan 8.300 nan 0.000 0.524 71 S N 0.181 115.624 115.700 -0.428 0.000 2.383 71 S HA -0.278 4.191 4.470 -0.002 0.000 0.229 71 S C 2.144 176.635 174.600 -0.182 0.000 1.030 71 S CA 1.472 59.486 58.200 -0.310 0.000 1.002 71 S CB -1.202 61.847 63.200 -0.252 0.000 0.829 71 S HN 0.617 nan 8.310 nan 0.000 0.467 72 S N 2.275 117.900 115.700 -0.125 0.000 2.462 72 S HA -0.164 4.305 4.470 -0.002 0.000 0.243 72 S C 1.849 176.357 174.600 -0.152 0.000 1.003 72 S CA 1.546 59.700 58.200 -0.077 0.000 0.970 72 S CB -1.414 61.803 63.200 0.028 0.000 0.762 72 S HN 0.853 nan 8.310 nan 0.000 0.510 73 T N -3.172 111.180 114.554 -0.337 0.000 3.065 73 T HA 0.430 4.779 4.350 -0.002 0.000 0.252 73 T C 1.653 176.141 174.700 -0.353 0.000 1.099 73 T CA 0.624 62.394 62.100 -0.549 0.000 1.063 73 T CB -0.650 67.307 68.868 -1.517 0.000 0.948 73 T HN 1.218 nan 8.240 nan 0.000 0.506 74 G N 1.214 109.907 108.800 -0.178 0.000 2.258 74 G HA2 -0.212 3.747 3.960 -0.002 0.000 0.274 74 G HA3 -0.212 3.747 3.960 -0.002 0.000 0.274 74 G C -0.041 174.939 174.900 0.134 0.000 1.021 74 G CA -0.005 45.085 45.100 -0.017 0.000 0.798 74 G HN 0.522 nan 8.290 nan 0.000 0.507 75 W N -0.084 121.278 121.300 0.105 0.000 2.170 75 W HA 0.422 5.081 4.660 -0.001 0.000 0.336 75 W C 0.719 177.303 176.519 0.108 0.000 1.283 75 W CA -1.453 55.929 57.345 0.061 0.000 1.224 75 W CB 0.106 29.530 29.460 -0.059 0.000 1.132 75 W HN 0.179 nan 8.180 nan 0.000 0.571 76 N N 3.019 121.886 118.700 0.277 0.000 2.438 76 N HA -0.107 4.632 4.740 -0.002 0.000 0.267 76 N C 1.315 176.941 175.510 0.193 0.000 1.222 76 N CA 0.315 53.469 53.050 0.174 0.000 0.930 76 N CB 0.590 39.128 38.487 0.084 0.000 1.083 76 N HN 0.345 nan 8.380 nan 0.000 0.476 77 E N 1.680 122.027 120.200 0.244 0.000 2.338 77 E HA -0.135 4.214 4.350 -0.002 0.000 0.197 77 E C 0.814 177.505 176.600 0.152 0.000 1.007 77 E CA 0.876 57.463 56.400 0.311 0.000 0.849 77 E CB -0.415 29.451 29.700 0.276 0.000 0.774 77 E HN 0.503 nan 8.360 nan 0.000 0.506 78 T N 1.322 115.926 114.554 0.084 0.000 2.867 78 T HA 0.033 4.382 4.350 -0.002 0.000 0.268 78 T C 1.886 176.582 174.700 -0.006 0.000 1.057 78 T CA 0.682 62.803 62.100 0.036 0.000 1.136 78 T CB -0.138 68.746 68.868 0.028 0.000 0.874 78 T HN 0.152 nan 8.240 nan 0.000 0.466 79 I N 0.313 120.865 120.570 -0.030 0.000 2.353 79 I HA -0.077 4.092 4.170 -0.002 0.000 0.248 79 I C 2.295 178.308 176.117 -0.174 0.000 1.119 79 I CA 0.580 61.819 61.300 -0.100 0.000 1.417 79 I CB -0.150 37.773 38.000 -0.127 0.000 1.078 79 I HN 0.077 nan 8.210 nan 0.000 0.421 80 V N 0.214 120.013 119.914 -0.191 0.000 2.358 80 V HA -0.217 3.902 4.120 -0.002 0.000 0.246 80 V C 2.458 178.450 176.094 -0.169 0.000 1.047 80 V CA 1.422 63.543 62.300 -0.299 0.000 1.035 80 V CB -0.370 31.214 31.823 -0.398 0.000 0.658 80 V HN 0.222 nan 8.190 nan 0.000 0.452 81 V N 0.010 119.894 119.914 -0.050 0.000 2.332 81 V HA -0.285 3.834 4.120 -0.002 0.000 0.248 81 V C 2.644 178.722 176.094 -0.027 0.000 1.055 81 V CA 2.106 64.398 62.300 -0.013 0.000 1.038 81 V CB -0.781 31.055 31.823 0.022 0.000 0.651 81 V HN 0.481 nan 8.190 nan 0.000 0.450 82 R N -0.784 119.686 120.500 -0.049 0.000 2.096 82 R HA -0.137 4.202 4.340 -0.002 0.000 0.235 82 R C 2.220 178.480 176.300 -0.066 0.000 1.127 82 R CA 1.428 57.500 56.100 -0.046 0.000 0.968 82 R CB -0.537 29.730 30.300 -0.056 0.000 0.861 82 R HN 0.396 nan 8.270 nan 0.000 0.440 83 L N 0.811 121.953 121.223 -0.134 0.000 2.027 83 L HA -0.126 4.213 4.340 -0.002 0.000 0.206 83 L C 1.968 178.794 176.870 -0.073 0.000 1.074 83 L CA 1.521 56.262 54.840 -0.166 0.000 0.745 83 L CB -0.459 41.384 42.059 -0.360 0.000 0.898 83 L HN 0.046 nan 8.230 nan 0.000 0.433 84 L N -0.144 121.030 121.223 -0.081 0.000 2.131 84 L HA -0.213 4.126 4.340 -0.002 0.000 0.210 84 L C 2.236 179.265 176.870 0.265 0.000 1.092 84 L CA 1.955 56.815 54.840 0.034 0.000 0.759 84 L CB -1.239 40.753 42.059 -0.113 0.000 0.903 84 L HN 0.480 nan 8.230 nan 0.000 0.435 85 D N -1.026 119.462 120.400 0.146 0.000 2.084 85 D HA -0.193 4.447 4.640 -0.002 0.000 0.196 85 D C 2.009 178.405 176.300 0.160 0.000 0.985 85 D CA 1.033 55.134 54.000 0.168 0.000 0.826 85 D CB 0.150 41.001 40.800 0.085 0.000 0.978 85 D HN 0.123 nan 8.370 nan 0.000 0.456 86 E N -0.059 120.187 120.200 0.077 0.000 2.085 86 E HA -0.135 4.214 4.350 -0.002 0.000 0.194 86 E C 2.390 179.030 176.600 0.067 0.000 0.994 86 E CA 0.541 56.959 56.400 0.030 0.000 0.801 86 E CB -0.290 29.383 29.700 -0.044 0.000 0.743 86 E HN 0.431 nan 8.360 nan 0.000 0.453 87 L N -0.349 120.964 121.223 0.149 0.000 2.072 87 L HA -0.176 4.163 4.340 -0.002 0.000 0.205 87 L C 2.589 179.588 176.870 0.215 0.000 1.079 87 L CA 1.169 56.136 54.840 0.211 0.000 0.752 87 L CB -0.458 41.816 42.059 0.357 0.000 0.906 87 L HN 0.188 nan 8.230 nan 0.000 0.436 88 H N 0.207 119.382 119.070 0.174 0.000 2.319 88 H HA -0.201 4.354 4.556 -0.001 0.000 0.299 88 H C 2.322 177.661 175.328 0.020 0.000 1.092 88 H CA 1.963 58.022 56.048 0.018 0.000 1.302 88 H CB 0.040 29.830 29.762 0.046 0.000 1.373 88 H HN 0.262 nan 8.280 nan 0.000 0.497 89 Q N -0.167 119.627 119.800 -0.009 0.000 2.096 89 Q HA -0.222 4.117 4.340 -0.002 0.000 0.204 89 Q C 2.439 178.421 176.000 -0.030 0.000 0.982 89 Q CA 1.918 57.685 55.803 -0.059 0.000 0.850 89 Q CB -0.052 28.687 28.738 0.002 0.000 0.901 89 Q HN 0.690 nan 8.270 nan 0.000 0.422 90 Q N -0.529 119.273 119.800 0.003 0.000 2.084 90 Q HA -0.136 4.203 4.340 -0.002 0.000 0.202 90 Q C 2.137 178.203 176.000 0.110 0.000 0.978 90 Q CA 1.577 57.419 55.803 0.065 0.000 0.844 90 Q CB -0.106 28.661 28.738 0.049 0.000 0.898 90 Q HN 0.320 nan 8.270 nan 0.000 0.426 91 T N 0.692 115.256 114.554 0.016 0.000 2.652 91 T HA -0.145 4.204 4.350 -0.002 0.000 0.267 91 T C 2.035 176.697 174.700 -0.063 0.000 1.039 91 T CA 1.393 63.478 62.100 -0.025 0.000 1.153 91 T CB -0.302 68.513 68.868 -0.090 0.000 0.863 91 T HN 0.049 nan 8.240 nan 0.000 0.428 92 V N 1.225 121.039 119.914 -0.166 0.000 2.282 92 V HA -0.175 3.944 4.120 -0.002 0.000 0.249 92 V C 1.976 178.059 176.094 -0.018 0.000 1.057 92 V CA 2.026 64.240 62.300 -0.143 0.000 1.032 92 V CB -0.743 30.949 31.823 -0.218 0.000 0.645 92 V HN 0.479 nan 8.190 nan 0.000 0.447 93 F N 0.470 120.359 119.950 -0.103 0.000 2.046 93 F HA -0.232 4.294 4.527 -0.002 0.000 0.297 93 F C 2.094 177.863 175.800 -0.051 0.000 1.123 93 F CA 1.997 59.956 58.000 -0.069 0.000 1.199 93 F CB -0.438 38.526 39.000 -0.059 0.000 0.972 93 F HN 0.034 nan 8.300 nan 0.000 0.474 94 L N 0.142 121.331 121.223 -0.056 0.000 2.079 94 L HA -0.241 4.098 4.340 -0.002 0.000 0.210 94 L C 2.523 179.316 176.870 -0.128 0.000 1.081 94 L CA 1.742 56.502 54.840 -0.134 0.000 0.752 94 L CB -0.743 41.354 42.059 0.065 0.000 0.896 94 L HN 0.155 nan 8.230 nan 0.000 0.433 95 K N -0.343 120.006 120.400 -0.085 0.000 2.097 95 K HA -0.186 4.134 4.320 -0.002 0.000 0.206 95 K C 2.183 178.722 176.600 -0.101 0.000 1.049 95 K CA 1.906 58.150 56.287 -0.072 0.000 0.933 95 K CB -0.042 32.420 32.500 -0.063 0.000 0.717 95 K HN 0.498 nan 8.250 nan 0.000 0.442 96 T N -2.198 112.265 114.554 -0.151 0.000 2.706 96 T HA -0.065 4.284 4.350 -0.002 0.000 0.255 96 T C 1.921 176.493 174.700 -0.213 0.000 1.048 96 T CA 1.192 63.198 62.100 -0.157 0.000 1.153 96 T CB -0.734 68.051 68.868 -0.139 0.000 0.865 96 T HN -0.056 nan 8.240 nan 0.000 0.414 97 V N 1.976 121.666 119.914 -0.374 0.000 2.277 97 V HA -0.137 3.982 4.120 -0.002 0.000 0.253 97 V C 2.650 178.595 176.094 -0.247 0.000 1.067 97 V CA 1.610 63.665 62.300 -0.408 0.000 1.047 97 V CB -0.974 30.415 31.823 -0.723 0.000 0.649 97 V HN 0.359 nan 8.190 nan 0.000 0.447 98 L N -0.061 121.060 121.223 -0.170 0.000 2.610 98 L HA 0.021 4.361 4.340 -0.002 0.000 0.232 98 L C 2.178 179.049 176.870 0.003 0.000 1.149 98 L CA 1.101 55.922 54.840 -0.032 0.000 0.872 98 L CB -1.145 40.968 42.059 0.089 0.000 0.992 98 L HN 0.431 nan 8.230 nan 0.000 0.447 99 E N 0.716 120.886 120.200 -0.050 0.000 2.114 99 E HA -0.310 4.039 4.350 -0.002 0.000 0.199 99 E C 1.659 178.253 176.600 -0.010 0.000 1.008 99 E CA 1.768 58.148 56.400 -0.034 0.000 0.810 99 E CB 0.142 29.809 29.700 -0.055 0.000 0.739 99 E HN 0.770 nan 8.360 nan 0.000 0.456 100 E N -0.065 120.126 120.200 -0.016 0.000 2.463 100 E HA -0.150 4.199 4.350 -0.002 0.000 0.201 100 E C 0.988 177.612 176.600 0.040 0.000 1.045 100 E CA 0.855 57.255 56.400 -0.001 0.000 0.872 100 E CB 0.085 29.773 29.700 -0.020 0.000 0.797 100 E HN 0.064 nan 8.360 nan 0.000 0.538 101 K N 0.368 120.816 120.400 0.081 0.000 2.438 101 K HA 0.055 4.374 4.320 -0.002 0.000 0.205 101 K C 1.222 177.888 176.600 0.111 0.000 1.033 101 K CA 0.062 56.449 56.287 0.165 0.000 1.089 101 K CB 0.683 33.382 32.500 0.332 0.000 0.857 101 K HN 0.045 nan 8.250 nan 0.000 0.522 102 Q N 2.539 122.362 119.800 0.037 0.000 2.065 102 Q HA -0.254 4.085 4.340 -0.002 0.000 0.213 102 Q C 1.862 177.840 176.000 -0.037 0.000 1.012 102 Q CA 2.272 58.063 55.803 -0.019 0.000 0.876 102 Q CB -0.068 28.662 28.738 -0.014 0.000 0.954 102 Q HN 0.408 nan 8.270 nan 0.000 0.413 103 E N -0.598 119.604 120.200 0.003 0.000 2.110 103 E HA -0.242 4.107 4.350 -0.002 0.000 0.193 103 E C 1.926 178.540 176.600 0.023 0.000 0.988 103 E CA 1.180 57.585 56.400 0.009 0.000 0.804 103 E CB -0.124 29.592 29.700 0.026 0.000 0.745 103 E HN 0.591 nan 8.360 nan 0.000 0.458 104 E N 0.538 120.779 120.200 0.069 0.000 2.106 104 E HA -0.232 4.117 4.350 -0.002 0.000 0.192 104 E C 2.234 178.831 176.600 -0.004 0.000 0.984 104 E CA 0.850 57.339 56.400 0.149 0.000 0.806 104 E CB -0.023 29.871 29.700 0.323 0.000 0.750 104 E HN 0.082 nan 8.360 nan 0.000 0.458 105 R N 0.029 120.298 120.500 -0.384 0.000 2.081 105 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 105 R C 2.215 178.348 176.300 -0.278 0.000 1.131 105 R CA 1.180 56.719 56.100 -0.935 0.000 0.960 105 R CB -0.189 29.480 30.300 -1.051 0.000 0.856 105 R HN 0.166 nan 8.270 nan 0.000 0.436 106 L N 0.430 121.570 121.223 -0.139 0.000 2.079 106 L HA -0.156 4.183 4.340 -0.002 0.000 0.210 106 L C 2.270 179.139 176.870 -0.001 0.000 1.081 106 L CA 1.954 56.768 54.840 -0.044 0.000 0.752 106 L CB -0.836 41.205 42.059 -0.029 0.000 0.896 106 L HN 0.246 nan 8.230 nan 0.000 0.433 107 T N -2.784 111.785 114.554 0.025 0.000 2.896 107 T HA -0.201 4.148 4.350 -0.002 0.000 0.263 107 T C 1.494 176.228 174.700 0.057 0.000 1.050 107 T CA 0.873 62.998 62.100 0.041 0.000 1.140 107 T CB -0.427 68.480 68.868 0.065 0.000 0.877 107 T HN 0.503 nan 8.240 nan 0.000 0.457 108 W N 2.545 123.767 121.300 -0.130 0.000 2.374 108 W HA -0.094 4.565 4.660 -0.001 0.000 0.288 108 W C 1.778 178.207 176.519 -0.151 0.000 1.218 108 W CA 0.710 57.952 57.345 -0.171 0.000 1.245 108 W CB -0.004 29.352 29.460 -0.173 0.000 1.126 108 W HN 0.081 nan 8.180 nan 0.000 0.545 109 E N 0.442 120.703 120.200 0.102 0.000 2.333 109 E HA -0.223 4.127 4.350 -0.002 0.000 0.200 109 E C 1.597 178.079 176.600 -0.197 0.000 1.010 109 E CA 1.840 58.219 56.400 -0.035 0.000 0.841 109 E CB -0.724 28.997 29.700 0.034 0.000 0.757 109 E HN 0.643 nan 8.360 nan 0.000 0.508 110 M N -1.039 118.440 119.600 -0.202 0.000 2.496 110 M HA 0.219 4.698 4.480 -0.002 0.000 0.330 110 M C 0.578 176.719 176.300 -0.266 0.000 1.133 110 M CA -0.304 54.879 55.300 -0.195 0.000 0.964 110 M CB 0.529 33.063 32.600 -0.110 0.000 1.401 110 M HN -0.203 nan 8.290 nan 0.000 0.520 111 S N 0.638 116.082 115.700 -0.428 0.000 2.645 111 S HA 0.315 4.784 4.470 -0.002 0.000 0.266 111 S C 1.282 175.599 174.600 -0.472 0.000 1.258 111 S CA -0.060 57.874 58.200 -0.443 0.000 0.990 111 S CB 1.155 64.003 63.200 -0.586 0.000 0.967 111 S HN 0.462 nan 8.310 nan 0.000 0.556 112 S N 0.651 116.103 115.700 -0.414 0.000 2.382 112 S HA -0.142 4.327 4.470 -0.002 0.000 0.228 112 S C 1.732 175.904 174.600 -0.713 0.000 1.027 112 S CA 1.542 59.411 58.200 -0.551 0.000 0.991 112 S CB -1.668 61.304 63.200 -0.379 0.000 0.823 112 S HN 0.802 nan 8.310 nan 0.000 0.469 113 T N 2.606 116.876 114.554 -0.472 0.000 2.788 113 T HA 0.084 4.433 4.350 -0.002 0.000 0.268 113 T C 2.196 176.676 174.700 -0.366 0.000 1.044 113 T CA 1.362 63.275 62.100 -0.311 0.000 1.139 113 T CB -0.721 68.053 68.868 -0.155 0.000 0.867 113 T HN 0.630 nan 8.240 nan 0.000 0.454 114 A N 1.165 123.567 122.820 -0.696 0.000 1.898 114 A HA 0.092 4.411 4.320 -0.002 0.000 0.216 114 A C 2.265 179.682 177.584 -0.279 0.000 1.181 114 A CA 1.003 52.645 52.037 -0.658 0.000 0.620 114 A CB -0.710 17.683 19.000 -1.013 0.000 0.819 114 A HN 0.475 nan 8.150 nan 0.000 0.442 115 L N -1.465 119.575 121.223 -0.306 0.000 2.141 115 L HA -0.164 4.175 4.340 -0.002 0.000 0.209 115 L C 2.452 179.340 176.870 0.029 0.000 1.094 115 L CA 1.386 56.138 54.840 -0.147 0.000 0.763 115 L CB -0.772 41.175 42.059 -0.187 0.000 0.908 115 L HN 0.538 nan 8.230 nan 0.000 0.437 116 H N -0.607 118.434 119.070 -0.049 0.000 2.395 116 H HA -0.088 4.467 4.556 -0.002 0.000 0.299 116 H C 2.438 177.807 175.328 0.068 0.000 1.070 116 H CA 0.549 56.597 56.048 0.000 0.000 1.356 116 H CB 0.259 30.006 29.762 -0.025 0.000 1.401 116 H HN 0.207 nan 8.280 nan 0.000 0.524 117 L N 0.919 122.260 121.223 0.197 0.000 2.042 117 L HA -0.222 4.117 4.340 -0.002 0.000 0.210 117 L C 2.113 179.227 176.870 0.406 0.000 1.076 117 L CA 1.529 56.531 54.840 0.269 0.000 0.749 117 L CB -0.171 42.051 42.059 0.272 0.000 0.893 117 L HN 0.303 nan 8.230 nan 0.000 0.432 118 K N -0.580 119.997 120.400 0.296 0.000 2.062 118 K HA -0.121 4.198 4.320 -0.002 0.000 0.205 118 K C 2.211 179.004 176.600 0.323 0.000 1.051 118 K CA 1.570 58.048 56.287 0.318 0.000 0.941 118 K CB -0.129 32.481 32.500 0.183 0.000 0.719 118 K HN 0.359 nan 8.250 nan 0.000 0.440 119 S N 0.412 116.256 115.700 0.239 0.000 2.402 119 S HA -0.211 4.258 4.470 -0.002 0.000 0.229 119 S C 2.026 176.787 174.600 0.268 0.000 1.021 119 S CA 0.744 59.069 58.200 0.208 0.000 0.974 119 S CB -0.636 62.620 63.200 0.093 0.000 0.800 119 S HN 0.425 nan 8.310 nan 0.000 0.484 120 Y N 1.424 121.787 120.300 0.104 0.000 2.145 120 Y HA -0.194 4.355 4.550 -0.002 0.000 0.286 120 Y C 2.014 177.864 175.900 -0.084 0.000 1.145 120 Y CA 1.715 59.801 58.100 -0.024 0.000 1.148 120 Y CB -0.546 37.818 38.460 -0.159 0.000 0.981 120 Y HN 0.221 nan 8.280 nan 0.000 0.507 121 Y N -1.703 118.611 120.300 0.022 0.000 2.373 121 Y HA -0.200 4.349 4.550 -0.002 0.000 0.293 121 Y C 2.183 178.063 175.900 -0.033 0.000 1.129 121 Y CA 1.304 59.338 58.100 -0.111 0.000 1.226 121 Y CB -0.933 37.554 38.460 0.046 0.000 1.000 121 Y HN 0.386 nan 8.280 nan 0.000 0.549 122 W N 1.225 122.560 121.300 0.059 0.000 2.358 122 W HA -0.190 4.469 4.660 -0.002 0.000 0.303 122 W C 2.219 178.727 176.519 -0.020 0.000 1.208 122 W CA 1.823 59.188 57.345 0.034 0.000 1.274 122 W CB -0.138 29.353 29.460 0.051 0.000 1.138 122 W HN -0.146 nan 8.180 nan 0.000 0.515 123 R N -0.489 120.179 120.500 0.280 0.000 2.073 123 R HA -0.171 4.168 4.340 -0.002 0.000 0.234 123 R C 1.975 178.235 176.300 -0.066 0.000 1.134 123 R CA 1.963 58.176 56.100 0.188 0.000 0.952 123 R CB -1.153 29.290 30.300 0.238 0.000 0.850 123 R HN 0.168 nan 8.270 nan 0.000 0.433 124 V N 1.520 121.208 119.914 -0.376 0.000 2.295 124 V HA -0.268 3.851 4.120 -0.002 0.000 0.246 124 V C 2.514 178.390 176.094 -0.363 0.000 1.049 124 V CA 1.716 63.635 62.300 -0.635 0.000 1.024 124 V CB -0.510 30.832 31.823 -0.802 0.000 0.648 124 V HN 0.354 nan 8.190 nan 0.000 0.447 125 Q N -0.203 119.425 119.800 -0.287 0.000 2.050 125 Q HA -0.249 4.090 4.340 -0.002 0.000 0.202 125 Q C 2.460 178.246 176.000 -0.358 0.000 0.980 125 Q CA 1.719 57.354 55.803 -0.280 0.000 0.840 125 Q CB -0.458 28.139 28.738 -0.235 0.000 0.898 125 Q HN 0.440 nan 8.270 nan 0.000 0.424 126 R N 0.515 120.734 120.500 -0.469 0.000 2.096 126 R HA -0.171 4.168 4.340 -0.002 0.000 0.235 126 R C 2.004 178.140 176.300 -0.273 0.000 1.127 126 R CA 1.293 57.090 56.100 -0.506 0.000 0.968 126 R CB -0.935 28.881 30.300 -0.808 0.000 0.861 126 R HN 0.335 nan 8.270 nan 0.000 0.440 127 Y N 0.321 120.464 120.300 -0.263 0.000 2.114 127 Y HA -0.151 4.398 4.550 -0.002 0.000 0.284 127 Y C 1.779 177.472 175.900 -0.345 0.000 1.143 127 Y CA 1.996 59.993 58.100 -0.172 0.000 1.135 127 Y CB -0.353 38.150 38.460 0.073 0.000 0.980 127 Y HN 0.058 nan 8.280 nan 0.000 0.499 128 L N 0.537 121.477 121.223 -0.472 0.000 2.079 128 L HA -0.263 4.076 4.340 -0.002 0.000 0.210 128 L C 2.691 178.848 176.870 -1.189 0.000 1.081 128 L CA 2.009 56.339 54.840 -0.851 0.000 0.752 128 L CB -0.586 40.998 42.059 -0.791 0.000 0.896 128 L HN 0.242 nan 8.230 nan 0.000 0.433 129 K N 0.721 120.604 120.400 -0.860 0.000 2.025 129 K HA -0.221 4.098 4.320 -0.002 0.000 0.207 129 K C 2.232 178.529 176.600 -0.506 0.000 1.049 129 K CA 1.407 57.279 56.287 -0.691 0.000 0.933 129 K CB -0.163 32.147 32.500 -0.318 0.000 0.714 129 K HN 0.254 nan 8.250 nan 0.000 0.438 130 L N 0.677 121.648 121.223 -0.420 0.000 2.083 130 L HA -0.131 4.208 4.340 -0.002 0.000 0.209 130 L C 1.845 178.502 176.870 -0.356 0.000 1.083 130 L CA 1.145 55.797 54.840 -0.312 0.000 0.752 130 L CB -0.069 41.844 42.059 -0.243 0.000 0.899 130 L HN 0.288 nan 8.230 nan 0.000 0.433 131 M N -0.105 119.178 119.600 -0.529 0.000 2.628 131 M HA -0.009 4.470 4.480 -0.002 0.000 0.232 131 M C 0.602 176.687 176.300 -0.357 0.000 1.128 131 M CA 0.526 55.549 55.300 -0.462 0.000 1.040 131 M CB -0.660 31.552 32.600 -0.647 0.000 1.608 131 M HN 0.170 nan 8.290 nan 0.000 0.507 132 K N 0.001 120.168 120.400 -0.389 0.000 3.071 132 K HA -0.230 4.089 4.320 -0.002 0.000 0.265 132 K C -0.885 175.674 176.600 -0.069 0.000 1.060 132 K CA 0.398 56.567 56.287 -0.197 0.000 0.767 132 K CB -2.424 30.036 32.500 -0.067 0.000 1.241 132 K HN 0.413 nan 8.250 nan 0.000 0.486 133 Y N -2.495 117.707 120.300 -0.162 0.000 3.721 133 Y HA -0.345 4.204 4.550 -0.002 0.000 0.218 133 Y C 0.812 176.756 175.900 0.073 0.000 1.188 133 Y CA 0.811 58.856 58.100 -0.091 0.000 1.607 133 Y CB -2.410 36.112 38.460 0.103 0.000 1.496 133 Y HN 0.621 nan 8.280 nan 0.000 0.626 134 N N 0.034 118.757 118.700 0.039 0.000 2.381 134 N HA 0.205 4.944 4.740 -0.002 0.000 0.254 134 N C 1.126 176.735 175.510 0.164 0.000 1.264 134 N CA 0.132 53.239 53.050 0.095 0.000 0.942 134 N CB 0.901 39.407 38.487 0.032 0.000 1.190 134 N HN 0.142 nan 8.380 nan 0.000 0.495 135 S N -0.376 115.401 115.700 0.129 0.000 2.399 135 S HA -0.235 4.235 4.470 -0.002 0.000 0.231 135 S C 1.751 176.430 174.600 0.132 0.000 1.022 135 S CA 0.693 58.952 58.200 0.098 0.000 0.983 135 S CB -0.981 62.235 63.200 0.027 0.000 0.803 135 S HN 0.659 nan 8.310 nan 0.000 0.480 136 Y N 2.701 123.017 120.300 0.028 0.000 2.163 136 Y HA 0.100 4.649 4.550 -0.001 0.000 0.288 136 Y C 2.613 178.504 175.900 -0.014 0.000 1.136 136 Y CA 0.913 59.018 58.100 0.009 0.000 1.147 136 Y CB -1.015 37.441 38.460 -0.006 0.000 0.987 136 Y HN 0.312 nan 8.280 nan 0.000 0.509 137 A N -0.295 122.465 122.820 -0.099 0.000 1.908 137 A HA -0.233 4.086 4.320 -0.002 0.000 0.218 137 A C 2.092 179.580 177.584 -0.161 0.000 1.181 137 A CA 1.721 53.644 52.037 -0.191 0.000 0.627 137 A CB -1.650 17.123 19.000 -0.378 0.000 0.818 137 A HN 0.768 nan 8.150 nan 0.000 0.445 138 W N -0.886 120.352 121.300 -0.102 0.000 2.374 138 W HA -0.162 4.497 4.660 -0.002 0.000 0.288 138 W C 2.412 178.974 176.519 0.071 0.000 1.218 138 W CA 1.110 58.434 57.345 -0.036 0.000 1.245 138 W CB -0.181 29.160 29.460 -0.199 0.000 1.126 138 W HN 0.199 nan 8.180 nan 0.000 0.545 139 M N -0.601 119.104 119.600 0.175 0.000 2.175 139 M HA -0.134 4.345 4.480 -0.002 0.000 0.264 139 M C 1.859 178.087 176.300 -0.120 0.000 1.063 139 M CA 1.137 56.516 55.300 0.131 0.000 1.119 139 M CB -1.539 31.100 32.600 0.065 0.000 1.377 139 M HN -0.111 nan 8.290 nan 0.000 0.415 140 V N -0.478 119.146 119.914 -0.484 0.000 2.307 140 V HA -0.200 3.919 4.120 -0.002 0.000 0.245 140 V C 2.553 178.561 176.094 -0.144 0.000 1.045 140 V CA 1.356 63.323 62.300 -0.554 0.000 1.024 140 V CB -0.712 30.740 31.823 -0.618 0.000 0.651 140 V HN 0.188 nan 8.190 nan 0.000 0.449 141 V N 0.238 120.095 119.914 -0.094 0.000 2.343 141 V HA -0.277 3.842 4.120 -0.002 0.000 0.247 141 V C 2.576 178.698 176.094 0.047 0.000 1.051 141 V CA 2.397 64.626 62.300 -0.119 0.000 1.036 141 V CB -0.847 30.821 31.823 -0.259 0.000 0.654 141 V HN 0.542 nan 8.190 nan 0.000 0.451 142 R N 0.609 121.250 120.500 0.236 0.000 2.096 142 R HA -0.216 4.123 4.340 -0.002 0.000 0.240 142 R C 2.228 178.661 176.300 0.222 0.000 1.139 142 R CA 1.980 58.263 56.100 0.305 0.000 0.952 142 R CB -0.492 30.029 30.300 0.370 0.000 0.854 142 R HN 0.469 nan 8.270 nan 0.000 0.436 143 A N 0.353 123.294 122.820 0.200 0.000 1.969 143 A HA -0.179 4.140 4.320 -0.002 0.000 0.218 143 A C 1.984 179.698 177.584 0.216 0.000 1.169 143 A CA 1.655 53.819 52.037 0.212 0.000 0.635 143 A CB -0.439 18.730 19.000 0.280 0.000 0.810 143 A HN 0.517 nan 8.150 nan 0.000 0.445 144 E N 0.099 120.380 120.200 0.136 0.000 2.072 144 E HA -0.114 4.235 4.350 -0.002 0.000 0.190 144 E C 1.740 178.372 176.600 0.053 0.000 0.982 144 E CA 1.064 57.519 56.400 0.092 0.000 0.803 144 E CB -0.223 29.450 29.700 -0.045 0.000 0.755 144 E HN 0.427 nan 8.360 nan 0.000 0.453 145 I N 0.685 121.255 120.570 -0.001 0.000 2.264 145 I HA -0.217 3.952 4.170 -0.002 0.000 0.248 145 I C 2.208 178.131 176.117 -0.324 0.000 1.111 145 I CA 1.112 62.322 61.300 -0.149 0.000 1.382 145 I CB -1.223 36.734 38.000 -0.070 0.000 1.060 145 I HN 0.187 nan 8.210 nan 0.000 0.418 146 F N 2.156 122.001 119.950 -0.176 0.000 2.126 146 F HA -0.228 4.298 4.527 -0.001 0.000 0.299 146 F C 2.757 178.560 175.800 0.005 0.000 1.096 146 F CA 1.686 59.652 58.000 -0.058 0.000 1.255 146 F CB -0.224 38.805 39.000 0.048 0.000 0.997 146 F HN -0.047 nan 8.300 nan 0.000 0.479 147 R N 0.156 120.760 120.500 0.174 0.000 2.120 147 R HA -0.155 4.184 4.340 -0.002 0.000 0.234 147 R C 2.019 178.336 176.300 0.029 0.000 1.123 147 R CA 1.606 57.776 56.100 0.117 0.000 0.975 147 R CB -0.680 29.704 30.300 0.141 0.000 0.866 147 R HN 0.491 nan 8.270 nan 0.000 0.446 148 N N -0.101 118.590 118.700 -0.016 0.000 2.142 148 N HA -0.135 4.604 4.740 -0.002 0.000 0.186 148 N C 1.424 177.004 175.510 0.116 0.000 1.023 148 N CA 0.979 54.048 53.050 0.032 0.000 0.852 148 N CB -0.099 38.423 38.487 0.058 0.000 0.998 148 N HN 0.059 nan 8.380 nan 0.000 0.424 149 F N 1.287 121.223 119.950 -0.024 0.000 2.134 149 F HA -0.082 4.444 4.527 -0.001 0.000 0.299 149 F C 2.097 177.814 175.800 -0.138 0.000 1.097 149 F CA 0.484 58.423 58.000 -0.102 0.000 1.264 149 F CB -0.861 38.012 39.000 -0.212 0.000 1.001 149 F HN -0.004 nan 8.300 nan 0.000 0.479 150 L N -0.078 121.144 121.223 -0.002 0.000 2.083 150 L HA -0.179 4.160 4.340 -0.002 0.000 0.209 150 L C 2.362 179.244 176.870 0.020 0.000 1.083 150 L CA 1.470 56.296 54.840 -0.024 0.000 0.752 150 L CB -1.172 40.874 42.059 -0.022 0.000 0.899 150 L HN 0.110 nan 8.230 nan 0.000 0.433 151 I N -1.413 119.181 120.570 0.039 0.000 2.439 151 I HA -0.254 3.915 4.170 -0.002 0.000 0.251 151 I C 2.298 178.441 176.117 0.043 0.000 1.139 151 I CA 0.802 62.121 61.300 0.032 0.000 1.438 151 I CB -0.093 37.922 38.000 0.025 0.000 1.085 151 I HN 0.160 nan 8.210 nan 0.000 0.427 152 I N 0.517 121.139 120.570 0.086 0.000 2.315 152 I HA -0.245 3.924 4.170 -0.002 0.000 0.248 152 I C 2.652 178.792 176.117 0.038 0.000 1.117 152 I CA 1.222 62.575 61.300 0.088 0.000 1.404 152 I CB -0.340 37.755 38.000 0.158 0.000 1.071 152 I HN 0.161 nan 8.210 nan 0.000 0.419 153 R N 0.254 120.770 120.500 0.027 0.000 2.096 153 R HA -0.169 4.170 4.340 -0.002 0.000 0.235 153 R C 2.423 178.719 176.300 -0.006 0.000 1.127 153 R CA 1.194 57.297 56.100 0.005 0.000 0.968 153 R CB -0.372 29.924 30.300 -0.006 0.000 0.861 153 R HN 0.313 nan 8.270 nan 0.000 0.440 154 R N 0.958 121.454 120.500 -0.008 0.000 2.070 154 R HA -0.087 4.252 4.340 -0.002 0.000 0.233 154 R C 2.329 178.597 176.300 -0.053 0.000 1.137 154 R CA 1.272 57.359 56.100 -0.021 0.000 0.945 154 R CB -0.322 29.971 30.300 -0.011 0.000 0.845 154 R HN 0.161 nan 8.270 nan 0.000 0.430 155 L N 0.396 121.580 121.223 -0.066 0.000 2.129 155 L HA -0.205 4.134 4.340 -0.002 0.000 0.212 155 L C 2.403 179.116 176.870 -0.262 0.000 1.087 155 L CA 1.869 56.623 54.840 -0.144 0.000 0.757 155 L CB -0.695 41.291 42.059 -0.121 0.000 0.896 155 L HN 0.467 nan 8.230 nan 0.000 0.434 156 T N -2.360 112.094 114.554 -0.167 0.000 3.077 156 T HA -0.181 4.168 4.350 -0.002 0.000 0.269 156 T C 1.799 176.447 174.700 -0.086 0.000 1.146 156 T CA 0.818 62.838 62.100 -0.133 0.000 1.091 156 T CB -0.413 68.495 68.868 0.067 0.000 0.892 156 T HN 0.525 nan 8.240 nan 0.000 0.533 157 R N 1.538 121.979 120.500 -0.099 0.000 2.115 157 R HA 0.035 4.374 4.340 -0.002 0.000 0.226 157 R C 1.810 178.058 176.300 -0.088 0.000 1.100 157 R CA 1.510 57.576 56.100 -0.056 0.000 0.980 157 R CB -0.889 29.383 30.300 -0.048 0.000 0.875 157 R HN 0.478 nan 8.270 nan 0.000 0.445 158 N N 0.064 118.643 118.700 -0.201 0.000 2.519 158 N HA -0.069 4.670 4.740 -0.002 0.000 0.186 158 N C 0.732 176.119 175.510 -0.204 0.000 1.062 158 N CA 0.699 53.605 53.050 -0.240 0.000 0.910 158 N CB -0.095 38.189 38.487 -0.339 0.000 0.958 158 N HN 0.259 nan 8.380 nan 0.000 0.445 159 F N 1.044 120.925 119.950 -0.114 0.000 2.797 159 F HA 0.049 4.576 4.527 -0.001 0.000 0.302 159 F C 1.106 176.885 175.800 -0.036 0.000 1.130 159 F CA -0.370 57.558 58.000 -0.121 0.000 1.387 159 F CB 0.311 39.302 39.000 -0.015 0.000 1.107 159 F HN 0.077 nan 8.300 nan 0.000 0.577 160 Q N 1.554 121.428 119.800 0.125 0.000 2.342 160 Q HA 0.378 4.717 4.340 -0.002 0.000 0.267 160 Q C -1.252 174.772 176.000 0.040 0.000 1.038 160 Q CA -0.850 55.005 55.803 0.085 0.000 0.832 160 Q CB 2.341 31.120 28.738 0.068 0.000 1.323 160 Q HN 0.270 nan 8.270 nan 0.000 0.448 161 N N 0.000 118.726 118.700 0.043 0.000 1.763 161 N HA 0.000 4.739 4.740 -0.002 0.000 0.220 161 N CA 0.000 53.064 53.050 0.023 0.000 0.885 161 N CB 0.000 38.500 38.487 0.021 0.000 1.341 161 N HN 0.000 nan 8.380 nan 0.000 0.667