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 2clc_1_X DATA FIRST_RESID 1 DATA SEQUENCE MTEYKLVVVG AGGVGKSALT IQLIQNHFVD ECDPTIEDSY RKQVVIDGET DATA SEQUENCE CLLDILDTAG QEEYSAMRDQ YMRTGEGFLC VFAINNTKSF EDIHQYREQI DATA SEQUENCE KRVKDSDDVP MVLVGNKSDL AARTVESRQA QDLARSYGIP YIETSAKTRQ DATA SEQUENCE GVEDAFYTLV REIRQH VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.260 176.300 -0.066 0.000 1.140 1 M CA 0.000 55.279 55.300 -0.036 0.000 0.988 1 M CB 0.000 32.587 32.600 -0.022 0.000 1.302 2 T N 3.468 117.975 114.554 -0.078 0.000 2.751 2 T HA 0.133 4.484 4.350 0.001 0.000 0.279 2 T C -0.428 174.134 174.700 -0.231 0.000 0.941 2 T CA 0.274 62.267 62.100 -0.179 0.000 1.192 2 T CB -0.505 68.273 68.868 -0.150 0.000 0.883 2 T HN 0.481 nan 8.240 nan 0.000 0.534 3 E N 2.444 122.474 120.200 -0.283 0.000 2.266 3 E HA 0.317 4.667 4.350 0.001 0.000 0.277 3 E C -0.995 175.353 176.600 -0.420 0.000 1.018 3 E CA -0.623 55.647 56.400 -0.217 0.000 0.840 3 E CB 1.135 30.766 29.700 -0.114 0.000 1.082 3 E HN 0.583 nan 8.360 nan 0.000 0.395 4 Y N 1.173 121.462 120.300 -0.017 0.000 2.332 4 Y HA 0.232 4.782 4.550 0.001 0.000 0.326 4 Y C -0.144 175.745 175.900 -0.018 0.000 0.978 4 Y CA -0.895 57.196 58.100 -0.014 0.000 1.205 4 Y CB 1.400 39.851 38.460 -0.014 0.000 1.131 4 Y HN 0.157 nan 8.280 nan 0.000 0.462 5 K N 5.667 126.119 120.400 0.086 0.000 2.273 5 K HA 0.437 4.758 4.320 0.001 0.000 0.287 5 K C -0.943 175.640 176.600 -0.027 0.000 1.089 5 K CA -0.123 56.176 56.287 0.020 0.000 0.909 5 K CB 0.540 33.035 32.500 -0.009 0.000 1.123 5 K HN 0.552 nan 8.250 nan 0.000 0.473 6 L N 2.422 123.630 121.223 -0.025 0.000 2.331 6 L HA 0.625 4.966 4.340 0.001 0.000 0.275 6 L C -0.276 176.499 176.870 -0.159 0.000 1.022 6 L CA -1.394 53.397 54.840 -0.082 0.000 0.812 6 L CB 1.572 43.669 42.059 0.063 0.000 1.257 6 L HN 0.177 nan 8.230 nan 0.000 0.435 7 V N 2.163 121.876 119.914 -0.335 0.000 2.709 7 V HA 0.398 4.519 4.120 0.001 0.000 0.308 7 V C -0.314 175.733 176.094 -0.078 0.000 1.062 7 V CA -0.661 61.492 62.300 -0.246 0.000 0.901 7 V CB 2.547 34.102 31.823 -0.447 0.000 1.003 7 V HN 0.442 nan 8.190 nan 0.000 0.425 8 V N 5.434 125.365 119.914 0.029 0.000 2.328 8 V HA 0.550 4.670 4.120 0.001 0.000 0.278 8 V C -0.034 176.076 176.094 0.027 0.000 1.021 8 V CA -0.403 61.919 62.300 0.036 0.000 0.838 8 V CB 1.470 33.333 31.823 0.068 0.000 0.999 8 V HN 0.751 nan 8.190 nan 0.000 0.447 9 V N 2.434 122.347 119.914 -0.002 0.000 3.019 9 V HA 1.161 5.282 4.120 0.001 0.000 0.317 9 V C 0.124 175.952 176.094 -0.443 0.000 1.094 9 V CA 0.004 62.228 62.300 -0.127 0.000 1.000 9 V CB 1.601 33.420 31.823 -0.007 0.000 1.060 9 V HN 1.386 nan 8.190 nan 0.000 0.443 10 G N 0.454 108.725 108.800 -0.882 0.000 2.347 10 G HA2 0.590 4.550 3.960 0.001 0.000 0.321 10 G HA3 0.590 4.550 3.960 0.001 0.000 0.321 10 G C -0.372 174.410 174.900 -0.197 0.000 1.412 10 G CA -0.137 44.429 45.100 -0.891 0.000 0.990 10 G HN 2.013 nan 8.290 nan 0.000 0.637 11 A N -0.496 122.404 122.820 0.132 0.000 2.448 11 A HA 0.680 5.001 4.320 0.001 0.000 0.239 11 A C 1.403 179.069 177.584 0.136 0.000 1.080 11 A CA 0.982 53.170 52.037 0.250 0.000 0.779 11 A CB -0.034 19.121 19.000 0.259 0.000 1.026 11 A HN 2.409 nan 8.150 nan 0.000 0.499 12 G N -0.994 107.884 108.800 0.129 0.000 2.353 12 G HA2 0.502 4.463 3.960 0.001 0.000 0.239 12 G HA3 0.502 4.463 3.960 0.001 0.000 0.239 12 G C 1.234 176.178 174.900 0.073 0.000 1.295 12 G CA 0.462 45.613 45.100 0.085 0.000 0.884 12 G HN 2.341 nan 8.290 nan 0.000 0.537 13 G N -0.069 108.762 108.800 0.052 0.000 2.179 13 G HA2 -0.240 3.720 3.960 0.001 0.000 0.260 13 G HA3 -0.240 3.720 3.960 0.001 0.000 0.260 13 G C 1.257 176.185 174.900 0.046 0.000 0.977 13 G CA 0.945 46.072 45.100 0.046 0.000 0.641 13 G HN 2.003 nan 8.290 nan 0.000 0.533 14 V N -1.926 118.016 119.914 0.047 0.000 3.380 14 V HA 0.520 4.641 4.120 0.001 0.000 0.268 14 V C 1.835 177.932 176.094 0.005 0.000 1.168 14 V CA 1.427 63.749 62.300 0.036 0.000 1.156 14 V CB -0.352 31.500 31.823 0.050 0.000 0.785 14 V HN 2.288 nan 8.190 nan 0.000 0.487 15 G N 0.399 109.205 108.800 0.010 0.000 2.145 15 G HA2 -0.209 3.751 3.960 0.001 0.000 0.176 15 G HA3 -0.209 3.751 3.960 0.001 0.000 0.176 15 G C 0.470 175.367 174.900 -0.006 0.000 1.013 15 G CA 0.285 45.391 45.100 0.011 0.000 0.689 15 G HN 0.493 nan 8.290 nan 0.000 0.506 16 K N 0.221 120.614 120.400 -0.011 0.000 2.057 16 K HA -0.020 4.301 4.320 0.001 0.000 0.207 16 K C 2.549 179.148 176.600 -0.001 0.000 1.049 16 K CA 1.666 57.947 56.287 -0.010 0.000 0.931 16 K CB -0.154 32.342 32.500 -0.008 0.000 0.714 16 K HN 0.324 nan 8.250 nan 0.000 0.440 17 S N 0.707 116.399 115.700 -0.012 0.000 2.395 17 S HA -0.038 4.433 4.470 0.001 0.000 0.225 17 S C 2.095 176.647 174.600 -0.081 0.000 1.027 17 S CA 0.922 59.099 58.200 -0.039 0.000 0.965 17 S CB -0.045 63.147 63.200 -0.014 0.000 0.812 17 S HN 0.405 nan 8.310 nan 0.000 0.482 18 A N 1.456 124.246 122.820 -0.051 0.000 1.930 18 A HA 0.037 4.358 4.320 0.001 0.000 0.217 18 A C 2.067 179.658 177.584 0.012 0.000 1.175 18 A CA 0.985 53.000 52.037 -0.036 0.000 0.627 18 A CB -0.637 18.387 19.000 0.041 0.000 0.815 18 A HN 0.433 nan 8.150 nan 0.000 0.443 19 L N -0.830 120.413 121.223 0.035 0.000 2.017 19 L HA -0.161 4.180 4.340 0.001 0.000 0.208 19 L C 2.843 179.790 176.870 0.128 0.000 1.073 19 L CA 1.851 56.753 54.840 0.103 0.000 0.745 19 L CB -0.853 41.256 42.059 0.083 0.000 0.894 19 L HN 0.349 nan 8.230 nan 0.000 0.432 20 T N 0.045 114.620 114.554 0.034 0.000 2.708 20 T HA -0.145 4.206 4.350 0.001 0.000 0.266 20 T C 1.902 176.332 174.700 -0.450 0.000 1.037 20 T CA 1.351 63.319 62.100 -0.219 0.000 1.146 20 T CB -0.200 68.487 68.868 -0.301 0.000 0.865 20 T HN 0.180 nan 8.240 nan 0.000 0.435 21 I N 0.919 121.235 120.570 -0.423 0.000 2.315 21 I HA -0.165 4.006 4.170 0.001 0.000 0.248 21 I C 2.789 178.694 176.117 -0.354 0.000 1.117 21 I CA 1.051 62.086 61.300 -0.441 0.000 1.404 21 I CB -0.313 37.473 38.000 -0.356 0.000 1.071 21 I HN 0.184 nan 8.210 nan 0.000 0.419 22 Q N 1.017 120.684 119.800 -0.221 0.000 2.170 22 Q HA -0.213 4.127 4.340 0.001 0.000 0.203 22 Q C 1.985 177.890 176.000 -0.158 0.000 0.976 22 Q CA 1.669 57.388 55.803 -0.140 0.000 0.858 22 Q CB -0.239 28.490 28.738 -0.016 0.000 0.907 22 Q HN 0.466 nan 8.270 nan 0.000 0.433 23 L N -0.782 120.310 121.223 -0.218 0.000 2.023 23 L HA -0.075 4.265 4.340 0.001 0.000 0.205 23 L C 1.901 178.619 176.870 -0.254 0.000 1.073 23 L CA 1.180 55.846 54.840 -0.290 0.000 0.745 23 L CB -0.393 41.297 42.059 -0.614 0.000 0.900 23 L HN 0.247 nan 8.230 nan 0.000 0.435 24 I N -0.581 119.812 120.570 -0.295 0.000 2.226 24 I HA -0.272 3.899 4.170 0.001 0.000 0.245 24 I C 1.961 178.014 176.117 -0.107 0.000 1.100 24 I CA 1.712 62.906 61.300 -0.178 0.000 1.374 24 I CB -1.019 36.894 38.000 -0.145 0.000 1.057 24 I HN 0.528 nan 8.210 nan 0.000 0.413 25 Q N -0.876 118.834 119.800 -0.150 0.000 2.179 25 Q HA 0.174 4.515 4.340 0.001 0.000 0.244 25 Q C -0.371 175.592 176.000 -0.062 0.000 0.808 25 Q CA -0.130 55.620 55.803 -0.088 0.000 0.955 25 Q CB 0.988 29.656 28.738 -0.117 0.000 1.141 25 Q HN 0.369 nan 8.270 nan 0.000 0.485 26 N N 1.671 120.302 118.700 -0.115 0.000 2.780 26 N HA -0.147 4.593 4.740 0.001 0.000 0.248 26 N C -0.886 174.653 175.510 0.049 0.000 1.102 26 N CA 1.381 54.408 53.050 -0.038 0.000 0.697 26 N CB -1.777 36.708 38.487 -0.003 0.000 1.028 26 N HN 0.622 nan 8.380 nan 0.000 0.554 27 H N -2.406 116.678 119.070 0.023 0.000 2.990 27 H HA 0.534 5.091 4.556 0.001 0.000 0.343 27 H C -1.456 173.940 175.328 0.113 0.000 1.270 27 H CA -0.810 55.274 56.048 0.060 0.000 1.118 27 H CB 1.111 30.896 29.762 0.040 0.000 1.861 27 H HN -0.065 nan 8.280 nan 0.000 0.544 28 F N 3.080 123.147 119.950 0.195 0.000 2.404 28 F HA 0.355 4.883 4.527 0.001 0.000 0.354 28 F C -0.342 175.561 175.800 0.173 0.000 1.122 28 F CA -0.795 57.264 58.000 0.098 0.000 1.080 28 F CB 0.938 39.968 39.000 0.049 0.000 1.131 28 F HN 0.494 nan 8.300 nan 0.000 0.471 29 V N 3.152 122.751 119.914 -0.525 0.000 2.546 29 V HA 0.483 4.603 4.120 0.001 0.000 0.284 29 V C -0.806 174.717 176.094 -0.951 0.000 1.050 29 V CA -0.334 61.671 62.300 -0.491 0.000 0.981 29 V CB 1.463 33.147 31.823 -0.232 0.000 0.990 29 V HN 0.787 nan 8.190 nan 0.000 0.474 30 D N 3.081 123.168 120.400 -0.521 0.000 2.714 30 D HA 0.310 4.951 4.640 0.001 0.000 0.264 30 D C -0.304 175.910 176.300 -0.143 0.000 1.231 30 D CA -0.125 53.662 54.000 -0.354 0.000 0.802 30 D CB 0.753 41.438 40.800 -0.192 0.000 1.319 30 D HN 1.021 nan 8.370 nan 0.000 0.528 31 E N -1.024 119.103 120.200 -0.122 0.000 2.433 31 E HA 0.482 4.832 4.350 0.001 0.000 0.273 31 E C -0.935 175.639 176.600 -0.043 0.000 0.950 31 E CA -1.052 55.312 56.400 -0.060 0.000 0.796 31 E CB 1.260 30.931 29.700 -0.048 0.000 1.330 31 E HN 0.064 nan 8.360 nan 0.000 0.455 32 C N 2.913 122.199 119.300 -0.022 0.000 2.322 32 C HA 0.378 4.839 4.460 0.001 0.000 0.343 32 C C -1.184 173.800 174.990 -0.009 0.000 1.190 32 C CA -0.157 58.854 59.018 -0.011 0.000 1.704 32 C CB -1.575 26.164 27.740 -0.003 0.000 2.293 32 C HN 0.614 nan 8.230 nan 0.000 0.523 33 D N 6.156 126.550 120.400 -0.009 0.000 2.336 33 D HA 0.212 4.852 4.640 0.001 0.000 0.248 33 D C -2.789 173.511 176.300 0.000 0.000 1.326 33 D CA -1.151 52.846 54.000 -0.004 0.000 0.973 33 D CB 0.735 41.532 40.800 -0.005 0.000 1.255 33 D HN 0.287 nan 8.370 nan 0.000 0.558 34 P HA 0.109 nan 4.420 nan 0.000 0.259 34 P C 0.091 177.391 177.300 0.001 0.000 1.635 34 P CA 0.051 63.154 63.100 0.005 0.000 1.199 34 P CB -0.014 31.690 31.700 0.006 0.000 1.850 35 T N 2.216 116.771 114.554 0.002 0.000 2.898 35 T HA -0.050 4.300 4.350 0.001 0.000 0.331 35 T C 1.472 176.158 174.700 -0.023 0.000 1.085 35 T CA 0.467 62.565 62.100 -0.004 0.000 1.129 35 T CB 0.451 69.322 68.868 0.005 0.000 1.054 35 T HN 0.081 nan 8.240 nan 0.000 0.540 36 I N 0.370 120.913 120.570 -0.045 0.000 3.904 36 I HA 0.317 4.488 4.170 0.001 0.000 0.235 36 I C 0.791 176.810 176.117 -0.162 0.000 1.062 36 I CA 0.401 61.649 61.300 -0.086 0.000 1.574 36 I CB 0.164 38.118 38.000 -0.076 0.000 1.503 36 I HN 0.570 nan 8.210 nan 0.000 0.463 37 E N 0.826 120.915 120.200 -0.185 0.000 2.423 37 E HA 0.511 4.862 4.350 0.001 0.000 0.280 37 E C -1.809 174.734 176.600 -0.095 0.000 1.030 37 E CA -0.694 55.581 56.400 -0.208 0.000 0.812 37 E CB 2.656 32.031 29.700 -0.541 0.000 1.313 37 E HN 0.117 nan 8.360 nan 0.000 0.456 38 D N 0.254 120.631 120.400 -0.039 0.000 2.787 38 D HA 0.232 4.872 4.640 0.001 0.000 0.215 38 D C -1.248 175.027 176.300 -0.041 0.000 1.246 38 D CA -0.444 53.519 54.000 -0.061 0.000 0.798 38 D CB 1.605 42.356 40.800 -0.082 0.000 1.649 38 D HN 0.219 nan 8.370 nan 0.000 0.507 39 S N 0.444 116.066 115.700 -0.130 0.000 2.503 39 S HA 0.723 5.194 4.470 0.001 0.000 0.301 39 S C -1.545 172.904 174.600 -0.251 0.000 1.087 39 S CA -0.538 57.629 58.200 -0.055 0.000 1.042 39 S CB 0.541 63.746 63.200 0.008 0.000 1.043 39 S HN 0.301 nan 8.310 nan 0.000 0.489 40 Y N 1.945 122.236 120.300 -0.016 0.000 2.429 40 Y HA 0.614 5.164 4.550 0.001 0.000 0.342 40 Y C 0.487 176.368 175.900 -0.032 0.000 1.004 40 Y CA -0.842 57.239 58.100 -0.032 0.000 1.075 40 Y CB 1.579 40.004 38.460 -0.059 0.000 1.214 40 Y HN 0.493 nan 8.280 nan 0.000 0.455 41 R N 2.395 122.948 120.500 0.089 0.000 2.476 41 R HA 0.506 4.847 4.340 0.001 0.000 0.305 41 R C -1.296 175.028 176.300 0.040 0.000 0.965 41 R CA -0.908 55.221 56.100 0.048 0.000 0.867 41 R CB 1.909 32.221 30.300 0.019 0.000 1.176 41 R HN 0.595 nan 8.270 nan 0.000 0.447 42 K N 1.825 122.240 120.400 0.026 0.000 2.501 42 K HA 0.168 4.489 4.320 0.001 0.000 0.252 42 K C -1.442 175.166 176.600 0.013 0.000 0.934 42 K CA -0.657 55.639 56.287 0.015 0.000 0.797 42 K CB 2.344 34.844 32.500 0.001 0.000 1.270 42 K HN 0.461 nan 8.250 nan 0.000 0.431 43 Q N 3.793 123.601 119.800 0.014 0.000 2.322 43 Q HA 0.360 4.701 4.340 0.001 0.000 0.256 43 Q C -0.791 175.218 176.000 0.015 0.000 0.960 43 Q CA -0.625 55.186 55.803 0.014 0.000 0.934 43 Q CB 0.916 29.660 28.738 0.012 0.000 1.200 43 Q HN 0.482 nan 8.270 nan 0.000 0.435 44 V N 0.880 120.800 119.914 0.009 0.000 3.158 44 V HA 0.747 4.867 4.120 0.001 0.000 0.311 44 V C -0.779 175.300 176.094 -0.024 0.000 1.181 44 V CA -0.932 61.377 62.300 0.016 0.000 1.054 44 V CB 2.000 33.855 31.823 0.054 0.000 1.085 44 V HN 0.426 nan 8.190 nan 0.000 0.446 45 V N 2.037 121.943 119.914 -0.013 0.000 2.459 45 V HA 0.612 4.733 4.120 0.001 0.000 0.295 45 V C -0.407 175.609 176.094 -0.129 0.000 1.029 45 V CA -0.272 62.002 62.300 -0.043 0.000 0.874 45 V CB 1.364 33.191 31.823 0.006 0.000 0.985 45 V HN 0.761 nan 8.190 nan 0.000 0.438 46 I N 3.606 124.064 120.570 -0.187 0.000 2.497 46 I HA 0.401 4.572 4.170 0.001 0.000 0.284 46 I C -0.492 175.552 176.117 -0.122 0.000 1.060 46 I CA -0.562 60.567 61.300 -0.285 0.000 1.071 46 I CB 1.857 39.522 38.000 -0.559 0.000 1.216 46 I HN 0.600 nan 8.210 nan 0.000 0.442 47 D N 5.098 125.468 120.400 -0.050 0.000 2.708 47 D HA -0.209 4.432 4.640 0.001 0.000 0.236 47 D C 1.176 177.470 176.300 -0.009 0.000 1.146 47 D CA 1.646 55.637 54.000 -0.015 0.000 0.662 47 D CB -0.939 39.850 40.800 -0.018 0.000 1.059 47 D HN 1.187 nan 8.370 nan 0.000 0.428 48 G N 0.130 108.926 108.800 -0.007 0.000 2.176 48 G HA2 -0.362 3.599 3.960 0.001 0.000 0.253 48 G HA3 -0.362 3.599 3.960 0.001 0.000 0.253 48 G C 0.080 174.980 174.900 -0.001 0.000 0.979 48 G CA 0.513 45.614 45.100 0.001 0.000 0.641 48 G HN 0.606 nan 8.290 nan 0.000 0.530 49 E N 1.436 121.631 120.200 -0.009 0.000 2.115 49 E HA 0.509 4.859 4.350 0.001 0.000 0.282 49 E C -0.127 176.473 176.600 0.001 0.000 0.987 49 E CA -0.311 56.094 56.400 0.007 0.000 0.797 49 E CB 0.439 30.157 29.700 0.030 0.000 1.086 49 E HN 0.118 nan 8.360 nan 0.000 0.397 50 T N 4.421 118.980 114.554 0.009 0.000 2.814 50 T HA 0.290 4.640 4.350 0.001 0.000 0.297 50 T C -0.100 174.614 174.700 0.024 0.000 0.956 50 T CA -0.425 61.680 62.100 0.008 0.000 1.123 50 T CB -0.216 68.656 68.868 0.007 0.000 0.902 50 T HN 0.638 nan 8.240 nan 0.000 0.528 51 C N 3.091 122.411 119.300 0.032 0.000 3.336 51 C HA 0.813 5.274 4.460 0.001 0.000 0.339 51 C C -1.365 173.658 174.990 0.055 0.000 1.468 51 C CA -1.203 57.855 59.018 0.067 0.000 1.287 51 C CB 0.878 28.740 27.740 0.203 0.000 1.682 51 C HN 0.709 nan 8.230 nan 0.000 0.451 52 L N 1.816 123.078 121.223 0.065 0.000 2.341 52 L HA 0.675 5.016 4.340 0.001 0.000 0.278 52 L C -0.961 175.960 176.870 0.086 0.000 1.005 52 L CA -0.560 54.308 54.840 0.046 0.000 0.818 52 L CB 1.482 43.549 42.059 0.013 0.000 1.259 52 L HN 0.846 nan 8.230 nan 0.000 0.418 53 L N 4.334 125.594 121.223 0.062 0.000 2.295 53 L HA 0.413 4.754 4.340 0.001 0.000 0.285 53 L C -0.244 176.654 176.870 0.047 0.000 1.035 53 L CA -0.458 54.422 54.840 0.068 0.000 0.806 53 L CB 1.770 43.839 42.059 0.017 0.000 1.214 53 L HN 0.519 nan 8.230 nan 0.000 0.426 54 D N 5.361 125.794 120.400 0.055 0.000 2.461 54 D HA 0.393 5.033 4.640 0.001 0.000 0.240 54 D C -0.788 175.542 176.300 0.050 0.000 1.094 54 D CA -0.289 53.737 54.000 0.044 0.000 0.868 54 D CB 1.024 41.840 40.800 0.027 0.000 1.062 54 D HN 0.329 nan 8.370 nan 0.000 0.530 55 I N 3.713 124.328 120.570 0.075 0.000 2.378 55 I HA 0.256 4.427 4.170 0.001 0.000 0.291 55 I C -0.360 175.837 176.117 0.134 0.000 0.992 55 I CA -1.073 60.281 61.300 0.090 0.000 1.154 55 I CB 2.047 40.081 38.000 0.058 0.000 1.315 55 I HN 0.189 nan 8.210 nan 0.000 0.448 56 L N 6.378 127.657 121.223 0.094 0.000 2.280 56 L HA 0.388 4.729 4.340 0.001 0.000 0.287 56 L C -0.539 176.395 176.870 0.106 0.000 1.023 56 L CA -0.049 54.854 54.840 0.106 0.000 0.819 56 L CB 1.073 43.182 42.059 0.084 0.000 1.212 56 L HN 0.479 nan 8.230 nan 0.000 0.420 57 D N 3.312 123.796 120.400 0.140 0.000 2.428 57 D HA 0.263 4.904 4.640 0.001 0.000 0.221 57 D C -0.059 176.275 176.300 0.056 0.000 1.123 57 D CA -0.225 53.844 54.000 0.115 0.000 0.869 57 D CB 0.774 41.685 40.800 0.184 0.000 1.032 57 D HN 0.614 nan 8.370 nan 0.000 0.506 58 T N 0.647 115.222 114.554 0.035 0.000 2.849 58 T HA 0.635 4.986 4.350 0.001 0.000 0.284 58 T C 0.633 175.333 174.700 -0.000 0.000 1.004 58 T CA -0.872 61.228 62.100 -0.000 0.000 1.021 58 T CB 1.289 70.183 68.868 0.043 0.000 1.013 58 T HN 0.429 nan 8.240 nan 0.000 0.527 59 A N 0.628 123.434 122.820 -0.024 0.000 2.462 59 A HA 0.539 4.860 4.320 0.001 0.000 0.243 59 A C 1.051 178.668 177.584 0.055 0.000 1.076 59 A CA -0.237 51.803 52.037 0.004 0.000 0.773 59 A CB -0.502 18.486 19.000 -0.020 0.000 1.010 59 A HN 1.277 nan 8.150 nan 0.000 0.493 60 G N 2.272 111.112 108.800 0.066 0.000 3.064 60 G HA2 0.436 4.396 3.960 0.001 0.000 0.286 60 G HA3 0.436 4.396 3.960 0.001 0.000 0.286 60 G C 0.100 175.069 174.900 0.115 0.000 0.834 60 G CA -0.358 44.812 45.100 0.117 0.000 1.856 60 G HN 0.811 nan 8.290 nan 0.000 0.559 61 Q N 0.296 120.168 119.800 0.120 0.000 2.317 61 Q HA 0.222 4.563 4.340 0.001 0.000 0.229 61 Q C 0.870 176.925 176.000 0.091 0.000 0.984 61 Q CA -0.365 55.487 55.803 0.083 0.000 0.911 61 Q CB 1.356 30.128 28.738 0.056 0.000 1.217 61 Q HN 0.734 nan 8.270 nan 0.000 0.501 62 E N -0.001 120.236 120.200 0.062 0.000 2.481 62 E HA 0.100 4.450 4.350 0.001 0.000 0.198 62 E C -0.453 176.173 176.600 0.042 0.000 1.027 62 E CA 0.201 56.632 56.400 0.052 0.000 0.900 62 E CB 0.546 30.274 29.700 0.046 0.000 0.993 62 E HN 0.471 nan 8.360 nan 0.000 0.482 63 E N 0.873 121.100 120.200 0.045 0.000 2.199 63 E HA 0.195 4.546 4.350 0.001 0.000 0.269 63 E C -1.615 175.026 176.600 0.069 0.000 0.899 63 E CA -0.996 55.435 56.400 0.052 0.000 0.772 63 E CB 1.655 31.374 29.700 0.031 0.000 1.155 63 E HN 0.111 nan 8.360 nan 0.000 0.408 64 Y N 2.431 122.726 120.300 -0.009 0.000 2.397 64 Y HA 0.232 4.782 4.550 0.001 0.000 0.335 64 Y C -0.260 175.650 175.900 0.016 0.000 1.213 64 Y CA 0.056 58.155 58.100 -0.003 0.000 1.391 64 Y CB 0.770 39.218 38.460 -0.021 0.000 1.293 64 Y HN 0.432 nan 8.280 nan 0.000 0.557 65 S N 3.344 118.394 115.700 -1.084 0.000 2.537 65 S HA 0.646 5.117 4.470 0.001 0.000 0.270 65 S C 0.114 174.213 174.600 -0.836 0.000 1.142 65 S CA -0.498 57.236 58.200 -0.776 0.000 0.870 65 S CB 1.072 64.102 63.200 -0.283 0.000 1.112 65 S HN 1.142 nan 8.310 nan 0.000 0.466 66 A N 2.288 124.869 122.820 -0.398 0.000 1.908 66 A HA -0.095 4.226 4.320 0.001 0.000 0.218 66 A C 2.100 179.634 177.584 -0.084 0.000 1.181 66 A CA 2.227 54.173 52.037 -0.151 0.000 0.627 66 A CB -1.036 17.946 19.000 -0.029 0.000 0.818 66 A HN 1.148 nan 8.150 nan 0.000 0.445 67 M N -0.413 119.150 119.600 -0.062 0.000 2.108 67 M HA -0.193 4.287 4.480 0.001 0.000 0.261 67 M C 2.066 178.456 176.300 0.150 0.000 1.066 67 M CA 2.381 57.712 55.300 0.051 0.000 1.107 67 M CB -0.284 32.359 32.600 0.072 0.000 1.356 67 M HN 0.386 nan 8.290 nan 0.000 0.406 68 R N 0.864 121.384 120.500 0.033 0.000 2.080 68 R HA -0.203 4.137 4.340 0.001 0.000 0.236 68 R C 1.954 178.343 176.300 0.148 0.000 1.137 68 R CA 2.484 58.634 56.100 0.083 0.000 0.943 68 R CB -1.568 28.710 30.300 -0.037 0.000 0.846 68 R HN 0.616 nan 8.270 nan 0.000 0.431 69 D N -0.019 120.420 120.400 0.066 0.000 2.157 69 D HA -0.245 4.396 4.640 0.001 0.000 0.191 69 D C 1.700 178.076 176.300 0.127 0.000 1.004 69 D CA 1.945 56.025 54.000 0.135 0.000 0.854 69 D CB -0.106 40.773 40.800 0.131 0.000 0.936 69 D HN 0.505 nan 8.370 nan 0.000 0.446 70 Q N -1.165 118.683 119.800 0.081 0.000 2.061 70 Q HA -0.200 4.140 4.340 0.001 0.000 0.204 70 Q C 2.354 178.339 176.000 -0.025 0.000 0.984 70 Q CA 1.657 57.460 55.803 -0.001 0.000 0.846 70 Q CB -0.270 28.425 28.738 -0.072 0.000 0.902 70 Q HN 0.486 nan 8.270 nan 0.000 0.421 71 Y N -0.181 120.146 120.300 0.045 0.000 2.145 71 Y HA -0.200 4.350 4.550 0.001 0.000 0.286 71 Y C 2.257 178.212 175.900 0.091 0.000 1.145 71 Y CA 1.304 59.437 58.100 0.056 0.000 1.148 71 Y CB -0.123 38.368 38.460 0.052 0.000 0.981 71 Y HN 0.103 nan 8.280 nan 0.000 0.507 72 M N -0.023 119.757 119.600 0.299 0.000 2.213 72 M HA -0.200 4.281 4.480 0.001 0.000 0.263 72 M C 2.112 178.595 176.300 0.306 0.000 1.062 72 M CA 1.575 57.072 55.300 0.329 0.000 1.105 72 M CB -0.176 32.646 32.600 0.369 0.000 1.385 72 M HN 0.257 nan 8.290 nan 0.000 0.417 73 R N -0.424 120.198 120.500 0.203 0.000 2.237 73 R HA -0.061 4.280 4.340 0.001 0.000 0.219 73 R C 1.768 178.154 176.300 0.144 0.000 1.080 73 R CA 1.732 57.933 56.100 0.169 0.000 0.995 73 R CB -1.297 29.065 30.300 0.104 0.000 0.875 73 R HN 0.383 nan 8.270 nan 0.000 0.462 74 T N -1.920 112.700 114.554 0.111 0.000 3.023 74 T HA 0.075 4.426 4.350 0.001 0.000 0.266 74 T C 1.212 175.943 174.700 0.052 0.000 1.093 74 T CA 0.265 62.404 62.100 0.065 0.000 1.129 74 T CB -0.226 68.662 68.868 0.034 0.000 0.899 74 T HN 0.343 nan 8.240 nan 0.000 0.491 75 G N 0.334 109.166 108.800 0.053 0.000 2.491 75 G HA2 0.298 4.258 3.960 0.001 0.000 0.242 75 G HA3 0.298 4.258 3.960 0.001 0.000 0.242 75 G C 0.279 175.173 174.900 -0.010 0.000 1.266 75 G CA -0.453 44.580 45.100 -0.113 0.000 0.844 75 G HN 0.450 nan 8.290 nan 0.000 0.571 76 E N 0.418 120.583 120.200 -0.059 0.000 2.201 76 E HA 0.178 4.528 4.350 0.001 0.000 0.193 76 E C 1.218 177.866 176.600 0.080 0.000 0.957 76 E CA 0.478 56.908 56.400 0.050 0.000 0.858 76 E CB 0.568 30.304 29.700 0.060 0.000 0.816 76 E HN 0.550 nan 8.360 nan 0.000 0.475 77 G N 0.233 108.983 108.800 -0.084 0.000 2.682 77 G HA2 0.534 4.494 3.960 0.001 0.000 0.300 77 G HA3 0.534 4.494 3.960 0.001 0.000 0.300 77 G C -1.475 173.285 174.900 -0.233 0.000 1.391 77 G CA -0.618 44.482 45.100 0.001 0.000 0.990 77 G HN -0.050 nan 8.290 nan 0.000 0.501 78 F N 0.797 120.761 119.950 0.023 0.000 2.507 78 F HA 0.485 5.013 4.527 0.001 0.000 0.325 78 F C -0.070 175.729 175.800 -0.002 0.000 1.116 78 F CA -0.847 57.167 58.000 0.024 0.000 0.930 78 F CB 2.602 41.617 39.000 0.026 0.000 1.146 78 F HN 0.300 nan 8.300 nan 0.000 0.447 79 L N 4.379 125.648 121.223 0.076 0.000 2.259 79 L HA 0.446 4.787 4.340 0.001 0.000 0.288 79 L C -0.955 175.919 176.870 0.007 0.000 1.051 79 L CA -0.062 54.765 54.840 -0.021 0.000 0.824 79 L CB 0.149 42.097 42.059 -0.186 0.000 1.206 79 L HN 0.692 nan 8.230 nan 0.000 0.429 80 C N 5.101 124.425 119.300 0.040 0.000 2.225 80 C HA 0.538 4.999 4.460 0.001 0.000 0.328 80 C C 0.203 175.225 174.990 0.053 0.000 1.187 80 C CA -1.022 58.020 59.018 0.040 0.000 1.665 80 C CB -0.171 27.640 27.740 0.117 0.000 2.253 80 C HN 0.508 nan 8.230 nan 0.000 0.497 81 V N 5.002 124.903 119.914 -0.022 0.000 2.483 81 V HA 0.664 4.785 4.120 0.001 0.000 0.295 81 V C -0.100 176.054 176.094 0.101 0.000 1.035 81 V CA -0.330 61.955 62.300 -0.026 0.000 0.896 81 V CB 1.062 32.824 31.823 -0.102 0.000 0.986 81 V HN 0.775 nan 8.190 nan 0.000 0.447 82 F N 2.065 122.046 119.950 0.051 0.000 2.654 82 F HA 0.993 5.520 4.527 0.001 0.000 0.334 82 F C -0.073 175.769 175.800 0.069 0.000 1.078 82 F CA -1.399 56.657 58.000 0.094 0.000 0.986 82 F CB 1.586 40.708 39.000 0.203 0.000 1.362 82 F HN 0.548 nan 8.300 nan 0.000 0.498 83 A N 1.559 124.441 122.820 0.103 0.000 2.304 83 A HA 0.556 4.877 4.320 0.001 0.000 0.323 83 A C 0.687 178.345 177.584 0.123 0.000 1.195 83 A CA -0.711 51.311 52.037 -0.025 0.000 0.826 83 A CB 0.342 19.370 19.000 0.046 0.000 1.184 83 A HN 1.093 nan 8.150 nan 0.000 0.496 84 I N 0.306 120.871 120.570 -0.009 0.000 3.334 84 I HA -0.050 4.120 4.170 0.001 0.000 0.282 84 I C 0.842 177.018 176.117 0.098 0.000 1.313 84 I CA 1.261 62.640 61.300 0.131 0.000 1.396 84 I CB -0.325 37.701 38.000 0.042 0.000 1.054 84 I HN 0.592 nan 8.210 nan 0.000 0.495 85 N N 0.878 119.627 118.700 0.081 0.000 2.204 85 N HA 0.029 4.770 4.740 0.001 0.000 0.219 85 N C -0.262 175.297 175.510 0.082 0.000 1.151 85 N CA -0.164 52.923 53.050 0.061 0.000 0.867 85 N CB -0.230 38.279 38.487 0.036 0.000 1.043 85 N HN 0.309 nan 8.380 nan 0.000 0.516 86 N N 0.335 119.114 118.700 0.131 0.000 2.664 86 N HA 0.213 4.954 4.740 0.001 0.000 0.257 86 N C -0.008 175.611 175.510 0.181 0.000 1.108 86 N CA -0.144 52.992 53.050 0.144 0.000 0.822 86 N CB 1.107 39.687 38.487 0.155 0.000 1.199 86 N HN -0.108 nan 8.380 nan 0.000 0.529 87 T N 1.394 116.029 114.554 0.135 0.000 2.720 87 T HA -0.170 4.181 4.350 0.001 0.000 0.268 87 T C 1.578 176.386 174.700 0.179 0.000 1.037 87 T CA 1.363 63.554 62.100 0.150 0.000 1.144 87 T CB 0.072 69.002 68.868 0.104 0.000 0.864 87 T HN 0.388 nan 8.240 nan 0.000 0.444 88 K N 2.005 122.489 120.400 0.139 0.000 2.074 88 K HA -0.127 4.194 4.320 0.001 0.000 0.209 88 K C 2.444 179.140 176.600 0.160 0.000 1.048 88 K CA 2.023 58.386 56.287 0.127 0.000 0.926 88 K CB -0.738 31.824 32.500 0.102 0.000 0.713 88 K HN 0.435 nan 8.250 nan 0.000 0.444 89 S N -0.699 115.126 115.700 0.208 0.000 2.399 89 S HA -0.167 4.303 4.470 0.001 0.000 0.231 89 S C 2.073 176.842 174.600 0.281 0.000 1.022 89 S CA 1.032 59.392 58.200 0.268 0.000 0.983 89 S CB -0.779 62.602 63.200 0.301 0.000 0.803 89 S HN 0.428 nan 8.310 nan 0.000 0.480 90 F N 2.259 122.215 119.950 0.010 0.000 2.163 90 F HA 0.085 4.613 4.527 0.001 0.000 0.297 90 F C 2.347 178.048 175.800 -0.164 0.000 1.094 90 F CA 1.329 59.139 58.000 -0.316 0.000 1.290 90 F CB -0.080 38.632 39.000 -0.480 0.000 1.017 90 F HN 0.192 nan 8.300 nan 0.000 0.483 91 E N -0.023 120.138 120.200 -0.066 0.000 2.153 91 E HA -0.217 4.134 4.350 0.001 0.000 0.194 91 E C 1.482 178.074 176.600 -0.014 0.000 0.988 91 E CA 1.258 57.612 56.400 -0.076 0.000 0.811 91 E CB -0.190 29.531 29.700 0.034 0.000 0.746 91 E HN 0.420 nan 8.360 nan 0.000 0.466 92 D N 0.541 120.969 120.400 0.045 0.000 2.264 92 D HA -0.095 4.545 4.640 0.001 0.000 0.208 92 D C 1.769 178.170 176.300 0.168 0.000 0.966 92 D CA 0.430 54.492 54.000 0.104 0.000 0.864 92 D CB 0.006 40.947 40.800 0.234 0.000 0.933 92 D HN 0.121 nan 8.370 nan 0.000 0.499 93 I N 0.786 121.411 120.570 0.091 0.000 2.248 93 I HA -0.276 3.895 4.170 0.001 0.000 0.248 93 I C 1.904 178.065 176.117 0.073 0.000 1.107 93 I CA 1.410 62.776 61.300 0.110 0.000 1.373 93 I CB -1.158 36.795 38.000 -0.078 0.000 1.055 93 I HN 0.199 nan 8.210 nan 0.000 0.418 94 H N 0.313 119.412 119.070 0.048 0.000 2.352 94 H HA -0.179 4.378 4.556 0.001 0.000 0.299 94 H C 2.357 177.671 175.328 -0.022 0.000 1.097 94 H CA 1.565 57.648 56.048 0.057 0.000 1.311 94 H CB -0.074 29.686 29.762 -0.005 0.000 1.377 94 H HN 0.415 nan 8.280 nan 0.000 0.504 95 Q N -0.562 119.270 119.800 0.054 0.000 2.119 95 Q HA -0.153 4.187 4.340 0.001 0.000 0.201 95 Q C 1.584 177.489 176.000 -0.158 0.000 0.972 95 Q CA 1.225 56.968 55.803 -0.101 0.000 0.847 95 Q CB 0.023 28.646 28.738 -0.191 0.000 0.903 95 Q HN 0.546 nan 8.270 nan 0.000 0.433 96 Y N 0.403 120.708 120.300 0.009 0.000 2.109 96 Y HA -0.227 4.323 4.550 0.001 0.000 0.285 96 Y C 2.519 178.375 175.900 -0.074 0.000 1.131 96 Y CA 1.539 59.636 58.100 -0.004 0.000 1.121 96 Y CB -0.409 38.072 38.460 0.035 0.000 0.987 96 Y HN 0.038 nan 8.280 nan 0.000 0.495 97 R N 0.747 121.291 120.500 0.073 0.000 2.136 97 R HA -0.299 4.042 4.340 0.001 0.000 0.242 97 R C 1.995 178.210 176.300 -0.142 0.000 1.131 97 R CA 2.570 58.607 56.100 -0.106 0.000 0.937 97 R CB -0.401 29.733 30.300 -0.277 0.000 0.863 97 R HN 0.448 nan 8.270 nan 0.000 0.435 98 E N -0.185 119.946 120.200 -0.115 0.000 2.085 98 E HA -0.295 4.055 4.350 0.001 0.000 0.194 98 E C 2.147 178.669 176.600 -0.129 0.000 0.994 98 E CA 1.711 58.036 56.400 -0.124 0.000 0.801 98 E CB -0.134 29.502 29.700 -0.107 0.000 0.743 98 E HN 0.523 nan 8.360 nan 0.000 0.453 99 Q N 0.822 120.553 119.800 -0.115 0.000 2.119 99 Q HA -0.183 4.158 4.340 0.001 0.000 0.201 99 Q C 2.148 178.087 176.000 -0.102 0.000 0.972 99 Q CA 1.234 56.977 55.803 -0.099 0.000 0.847 99 Q CB -0.069 28.643 28.738 -0.043 0.000 0.903 99 Q HN 0.302 nan 8.270 nan 0.000 0.433 100 I N 0.747 121.216 120.570 -0.169 0.000 2.179 100 I HA -0.298 3.873 4.170 0.001 0.000 0.242 100 I C 2.351 178.301 176.117 -0.279 0.000 1.088 100 I CA 1.467 62.541 61.300 -0.376 0.000 1.357 100 I CB -0.190 37.424 38.000 -0.645 0.000 1.051 100 I HN 0.159 nan 8.210 nan 0.000 0.409 101 K N 0.474 120.752 120.400 -0.204 0.000 2.057 101 K HA -0.139 4.181 4.320 0.001 0.000 0.207 101 K C 2.272 178.811 176.600 -0.102 0.000 1.049 101 K CA 1.289 57.489 56.287 -0.145 0.000 0.931 101 K CB -0.151 32.270 32.500 -0.131 0.000 0.714 101 K HN 0.270 nan 8.250 nan 0.000 0.440 102 R N 0.321 120.761 120.500 -0.100 0.000 2.075 102 R HA -0.068 4.273 4.340 0.001 0.000 0.232 102 R C 2.277 178.554 176.300 -0.039 0.000 1.126 102 R CA 1.051 57.108 56.100 -0.073 0.000 0.963 102 R CB -0.323 29.917 30.300 -0.100 0.000 0.858 102 R HN -0.004 nan 8.270 nan 0.000 0.435 103 V N 1.358 121.252 119.914 -0.034 0.000 2.453 103 V HA -0.155 3.966 4.120 0.001 0.000 0.247 103 V C 1.756 177.863 176.094 0.023 0.000 1.048 103 V CA 1.496 63.808 62.300 0.021 0.000 1.049 103 V CB -0.202 31.658 31.823 0.061 0.000 0.672 103 V HN 0.185 nan 8.190 nan 0.000 0.457 104 K N -0.437 119.956 120.400 -0.012 0.000 2.444 104 K HA 0.058 4.378 4.320 0.001 0.000 0.193 104 K C 0.533 177.140 176.600 0.011 0.000 1.024 104 K CA 0.104 56.403 56.287 0.020 0.000 1.077 104 K CB -0.443 32.067 32.500 0.017 0.000 0.833 104 K HN 0.414 nan 8.250 nan 0.000 0.517 105 D N 1.468 121.866 120.400 -0.005 0.000 2.704 105 D HA -0.170 4.470 4.640 0.001 0.000 0.232 105 D C -1.100 175.198 176.300 -0.004 0.000 1.183 105 D CA 0.726 54.723 54.000 -0.006 0.000 0.647 105 D CB -0.910 39.893 40.800 0.006 0.000 1.013 105 D HN 0.172 nan 8.370 nan 0.000 0.415 106 S N -0.455 115.235 115.700 -0.016 0.000 2.537 106 S HA 0.433 4.904 4.470 0.001 0.000 0.271 106 S C 0.316 174.902 174.600 -0.024 0.000 1.148 106 S CA 0.023 58.219 58.200 -0.008 0.000 0.868 106 S CB 1.269 64.474 63.200 0.009 0.000 1.115 106 S HN 0.110 nan 8.310 nan 0.000 0.461 107 D N 1.295 121.689 120.400 -0.010 0.000 2.348 107 D HA 0.192 4.833 4.640 0.001 0.000 0.211 107 D C -0.078 176.220 176.300 -0.003 0.000 0.998 107 D CA 0.200 54.190 54.000 -0.017 0.000 0.873 107 D CB 0.192 40.989 40.800 -0.006 0.000 0.925 107 D HN 0.305 nan 8.370 nan 0.000 0.524 108 D N 0.570 120.985 120.400 0.025 0.000 2.346 108 D HA 0.206 4.846 4.640 0.001 0.000 0.255 108 D C -1.388 174.930 176.300 0.029 0.000 1.276 108 D CA -0.583 53.459 54.000 0.071 0.000 0.941 108 D CB 1.403 42.299 40.800 0.160 0.000 1.199 108 D HN -0.161 nan 8.370 nan 0.000 0.537 109 V N 4.091 123.974 119.914 -0.051 0.000 2.483 109 V HA 0.475 4.596 4.120 0.001 0.000 0.295 109 V C -1.976 174.000 176.094 -0.196 0.000 1.035 109 V CA -1.830 60.421 62.300 -0.082 0.000 0.896 109 V CB 1.767 33.551 31.823 -0.066 0.000 0.986 109 V HN 0.379 nan 8.190 nan 0.000 0.447 110 P HA 0.281 nan 4.420 nan 0.000 0.263 110 P C -0.591 176.708 177.300 -0.002 0.000 1.195 110 P CA 0.268 63.183 63.100 -0.309 0.000 0.762 110 P CB 0.315 31.908 31.700 -0.178 0.000 0.799 111 M N 2.850 122.458 119.600 0.014 0.000 2.490 111 M HA 0.455 4.936 4.480 0.001 0.000 0.286 111 M C -2.098 174.262 176.300 0.101 0.000 1.185 111 M CA -0.707 54.652 55.300 0.098 0.000 0.912 111 M CB 1.982 34.627 32.600 0.075 0.000 1.744 111 M HN -0.026 nan 8.290 nan 0.000 0.494 112 V N 3.281 123.259 119.914 0.107 0.000 2.971 112 V HA 0.590 4.710 4.120 0.001 0.000 0.309 112 V C -1.407 174.764 176.094 0.128 0.000 1.130 112 V CA -0.844 61.519 62.300 0.104 0.000 0.964 112 V CB 2.220 34.067 31.823 0.039 0.000 1.029 112 V HN 0.785 nan 8.190 nan 0.000 0.427 113 L N 4.179 125.523 121.223 0.201 0.000 2.307 113 L HA 0.781 5.121 4.340 0.001 0.000 0.282 113 L C -0.576 176.409 176.870 0.192 0.000 1.051 113 L CA 0.137 55.153 54.840 0.293 0.000 0.804 113 L CB 1.656 44.001 42.059 0.477 0.000 1.197 113 L HN 0.462 nan 8.230 nan 0.000 0.431 114 V N 3.677 123.654 119.914 0.105 0.000 2.656 114 V HA 0.702 4.822 4.120 0.001 0.000 0.307 114 V C 0.303 176.170 176.094 -0.379 0.000 1.051 114 V CA -0.499 61.705 62.300 -0.160 0.000 0.893 114 V CB 1.646 33.324 31.823 -0.242 0.000 0.999 114 V HN 0.896 nan 8.190 nan 0.000 0.426 115 G N 2.388 110.835 108.800 -0.589 0.000 2.522 115 G HA2 0.456 4.417 3.960 0.001 0.000 0.318 115 G HA3 0.456 4.417 3.960 0.001 0.000 0.318 115 G C -0.574 173.972 174.900 -0.590 0.000 1.192 115 G CA -0.369 44.099 45.100 -1.052 0.000 0.988 115 G HN 0.604 nan 8.290 nan 0.000 0.480 116 N N 1.207 119.591 118.700 -0.528 0.000 2.458 116 N HA 0.365 5.106 4.740 0.001 0.000 0.271 116 N C 0.540 175.930 175.510 -0.200 0.000 1.210 116 N CA -0.496 52.382 53.050 -0.288 0.000 0.978 116 N CB 0.572 38.931 38.487 -0.214 0.000 1.206 116 N HN 0.508 nan 8.380 nan 0.000 0.536 117 K N -0.945 119.376 120.400 -0.130 0.000 3.263 117 K HA -0.143 4.178 4.320 0.001 0.000 0.277 117 K C 0.306 176.849 176.600 -0.094 0.000 1.207 117 K CA 0.750 56.984 56.287 -0.088 0.000 0.818 117 K CB -2.504 29.967 32.500 -0.047 0.000 1.313 117 K HN 0.631 nan 8.250 nan 0.000 0.512 118 S N 0.187 115.818 115.700 -0.115 0.000 2.507 118 S HA -0.149 4.322 4.470 0.001 0.000 0.235 118 S C 1.484 176.033 174.600 -0.085 0.000 0.988 118 S CA 1.189 59.329 58.200 -0.100 0.000 0.944 118 S CB -0.133 62.998 63.200 -0.114 0.000 0.762 118 S HN 0.489 nan 8.310 nan 0.000 0.526 119 D N 1.449 121.791 120.400 -0.097 0.000 2.183 119 D HA -0.039 4.602 4.640 0.001 0.000 0.203 119 D C 0.763 177.021 176.300 -0.069 0.000 0.969 119 D CA 0.255 54.199 54.000 -0.093 0.000 0.842 119 D CB -0.377 40.345 40.800 -0.131 0.000 0.957 119 D HN 0.411 nan 8.370 nan 0.000 0.484 120 L N 1.111 122.300 121.223 -0.058 0.000 2.380 120 L HA 0.406 4.746 4.340 0.001 0.000 0.273 120 L C 0.933 177.786 176.870 -0.029 0.000 1.138 120 L CA -0.702 54.116 54.840 -0.037 0.000 0.832 120 L CB 1.326 43.371 42.059 -0.023 0.000 1.124 120 L HN 0.027 nan 8.230 nan 0.000 0.454 121 A N 3.159 125.966 122.820 -0.022 0.000 2.301 121 A HA 0.687 5.007 4.320 0.001 0.000 0.287 121 A C 0.852 178.431 177.584 -0.009 0.000 1.274 121 A CA 0.126 52.153 52.037 -0.016 0.000 0.865 121 A CB 0.120 19.111 19.000 -0.016 0.000 1.324 121 A HN 1.222 nan 8.150 nan 0.000 0.508 122 A N -0.395 122.420 122.820 -0.007 0.000 2.560 122 A HA -0.144 4.177 4.320 0.001 0.000 0.299 122 A C 0.618 178.202 177.584 -0.001 0.000 1.484 122 A CA 1.265 53.300 52.037 -0.003 0.000 0.749 122 A CB -2.002 16.998 19.000 -0.000 0.000 1.072 122 A HN 1.329 nan 8.150 nan 0.000 0.426 123 R N -0.530 119.968 120.500 -0.004 0.000 2.734 123 R HA 0.391 4.731 4.340 0.001 0.000 0.266 123 R C 0.945 177.243 176.300 -0.003 0.000 1.044 123 R CA 0.485 56.585 56.100 -0.000 0.000 1.128 123 R CB -0.009 30.289 30.300 -0.003 0.000 1.010 123 R HN 0.919 nan 8.270 nan 0.000 0.461 124 T N -2.151 112.404 114.554 0.002 0.000 3.023 124 T HA 0.171 4.522 4.350 0.001 0.000 0.253 124 T C 0.276 174.947 174.700 -0.049 0.000 1.038 124 T CA -0.350 61.746 62.100 -0.007 0.000 0.962 124 T CB 0.447 69.325 68.868 0.017 0.000 1.018 124 T HN 0.280 nan 8.240 nan 0.000 0.521 125 V N 2.873 122.739 119.914 -0.080 0.000 2.376 125 V HA 0.423 4.544 4.120 0.001 0.000 0.287 125 V C -0.471 175.525 176.094 -0.164 0.000 1.015 125 V CA -1.134 61.025 62.300 -0.235 0.000 0.834 125 V CB 1.589 33.148 31.823 -0.440 0.000 1.001 125 V HN 0.309 nan 8.190 nan 0.000 0.428 126 E N 1.904 122.008 120.200 -0.160 0.000 2.383 126 E HA 0.142 4.492 4.350 0.001 0.000 0.264 126 E C 1.231 177.775 176.600 -0.092 0.000 1.050 126 E CA 0.035 56.380 56.400 -0.091 0.000 0.896 126 E CB 1.441 31.100 29.700 -0.069 0.000 0.982 126 E HN 0.576 nan 8.360 nan 0.000 0.424 127 S N 2.314 118.005 115.700 -0.015 0.000 2.370 127 S HA -0.218 4.253 4.470 0.001 0.000 0.226 127 S C 1.798 176.371 174.600 -0.045 0.000 1.033 127 S CA 1.694 59.921 58.200 0.045 0.000 1.011 127 S CB -0.011 63.250 63.200 0.101 0.000 0.852 127 S HN 0.561 nan 8.310 nan 0.000 0.457 128 R N 0.735 121.208 120.500 -0.046 0.000 2.103 128 R HA -0.157 4.184 4.340 0.001 0.000 0.242 128 R C 2.470 178.708 176.300 -0.103 0.000 1.142 128 R CA 2.112 58.177 56.100 -0.059 0.000 0.960 128 R CB -0.468 29.810 30.300 -0.037 0.000 0.858 128 R HN 0.530 nan 8.270 nan 0.000 0.439 129 Q N -0.519 119.212 119.800 -0.115 0.000 2.119 129 Q HA -0.106 4.235 4.340 0.001 0.000 0.201 129 Q C 1.965 177.898 176.000 -0.112 0.000 0.972 129 Q CA 1.510 57.259 55.803 -0.090 0.000 0.847 129 Q CB -0.090 28.608 28.738 -0.067 0.000 0.903 129 Q HN 0.519 nan 8.270 nan 0.000 0.433 130 A N 0.471 123.132 122.820 -0.265 0.000 1.898 130 A HA -0.228 4.093 4.320 0.001 0.000 0.216 130 A C 1.918 179.053 177.584 -0.747 0.000 1.181 130 A CA 1.478 53.279 52.037 -0.394 0.000 0.620 130 A CB -0.508 18.246 19.000 -0.409 0.000 0.819 130 A HN 0.486 nan 8.150 nan 0.000 0.442 131 Q N -0.413 118.949 119.800 -0.730 0.000 2.096 131 Q HA -0.211 4.130 4.340 0.001 0.000 0.204 131 Q C 1.540 177.391 176.000 -0.249 0.000 0.982 131 Q CA 1.617 57.141 55.803 -0.465 0.000 0.850 131 Q CB -0.245 28.402 28.738 -0.151 0.000 0.901 131 Q HN 0.578 nan 8.270 nan 0.000 0.422 132 D N 0.356 120.641 120.400 -0.192 0.000 2.117 132 D HA -0.139 4.502 4.640 0.001 0.000 0.197 132 D C 1.733 177.925 176.300 -0.180 0.000 0.987 132 D CA 0.579 54.500 54.000 -0.132 0.000 0.829 132 D CB -0.200 40.546 40.800 -0.090 0.000 0.961 132 D HN 0.066 nan 8.370 nan 0.000 0.460 133 L N 1.163 122.238 121.223 -0.247 0.000 1.956 133 L HA -0.200 4.141 4.340 0.001 0.000 0.216 133 L C 2.176 178.737 176.870 -0.516 0.000 1.073 133 L CA 2.331 56.908 54.840 -0.439 0.000 0.762 133 L CB -1.127 40.639 42.059 -0.488 0.000 0.889 133 L HN 0.029 nan 8.230 nan 0.000 0.433 134 A N -0.484 122.144 122.820 -0.320 0.000 1.915 134 A HA -0.360 3.960 4.320 0.001 0.000 0.220 134 A C 2.583 180.165 177.584 -0.003 0.000 1.198 134 A CA 2.534 54.522 52.037 -0.081 0.000 0.647 134 A CB -0.868 18.153 19.000 0.035 0.000 0.825 134 A HN 0.578 nan 8.150 nan 0.000 0.456 135 R N -0.115 120.361 120.500 -0.041 0.000 2.075 135 R HA -0.129 4.212 4.340 0.001 0.000 0.232 135 R C 2.503 178.816 176.300 0.021 0.000 1.126 135 R CA 1.879 57.983 56.100 0.007 0.000 0.963 135 R CB -0.323 29.971 30.300 -0.010 0.000 0.858 135 R HN 0.700 nan 8.270 nan 0.000 0.435 136 S N -0.634 115.049 115.700 -0.028 0.000 2.442 136 S HA -0.126 4.345 4.470 0.001 0.000 0.236 136 S C 1.445 176.146 174.600 0.169 0.000 1.007 136 S CA 0.666 58.881 58.200 0.025 0.000 0.965 136 S CB -0.250 62.935 63.200 -0.026 0.000 0.773 136 S HN 0.364 nan 8.310 nan 0.000 0.504 137 Y N 1.691 122.000 120.300 0.015 0.000 2.500 137 Y HA 0.373 4.923 4.550 0.001 0.000 0.270 137 Y C 2.097 178.021 175.900 0.039 0.000 1.134 137 Y CA -0.813 57.300 58.100 0.023 0.000 1.293 137 Y CB -0.722 37.747 38.460 0.015 0.000 1.063 137 Y HN 0.440 nan 8.280 nan 0.000 0.534 138 G N 1.390 110.308 108.800 0.196 0.000 2.147 138 G HA2 -0.266 3.695 3.960 0.001 0.000 0.244 138 G HA3 -0.266 3.695 3.960 0.001 0.000 0.244 138 G C 0.218 175.212 174.900 0.156 0.000 1.005 138 G CA 0.475 45.661 45.100 0.143 0.000 0.713 138 G HN 0.467 nan 8.290 nan 0.000 0.515 139 I N -3.241 117.436 120.570 0.178 0.000 3.002 139 I HA 0.879 5.049 4.170 0.001 0.000 0.310 139 I C -2.547 173.669 176.117 0.164 0.000 1.087 139 I CA -3.290 58.116 61.300 0.177 0.000 1.017 139 I CB 1.907 40.026 38.000 0.198 0.000 1.226 139 I HN -0.121 nan 8.210 nan 0.000 0.443 140 P HA 0.214 nan 4.420 nan 0.000 0.274 140 P C -1.822 175.617 177.300 0.231 0.000 1.256 140 P CA 0.152 63.348 63.100 0.160 0.000 0.795 140 P CB 0.213 31.983 31.700 0.116 0.000 1.038 141 Y N 1.101 121.432 120.300 0.053 0.000 2.421 141 Y HA 0.536 5.086 4.550 0.001 0.000 0.339 141 Y C -1.540 174.375 175.900 0.025 0.000 0.996 141 Y CA -1.016 57.117 58.100 0.055 0.000 1.046 141 Y CB 1.019 39.518 38.460 0.065 0.000 1.226 141 Y HN 0.127 nan 8.280 nan 0.000 0.445 142 I N 5.135 125.441 120.570 -0.439 0.000 2.608 142 I HA 0.375 4.546 4.170 0.001 0.000 0.295 142 I C -0.470 175.196 176.117 -0.752 0.000 1.049 142 I CA -0.983 60.026 61.300 -0.485 0.000 1.063 142 I CB 2.051 39.900 38.000 -0.251 0.000 1.248 142 I HN 0.683 nan 8.210 nan 0.000 0.424 143 E N 3.086 122.934 120.200 -0.588 0.000 2.222 143 E HA 0.672 5.023 4.350 0.001 0.000 0.272 143 E C -0.533 175.893 176.600 -0.290 0.000 0.982 143 E CA -0.467 55.662 56.400 -0.451 0.000 0.842 143 E CB 2.232 31.743 29.700 -0.315 0.000 1.144 143 E HN 0.725 nan 8.360 nan 0.000 0.397 144 T N -1.584 112.816 114.554 -0.255 0.000 2.853 144 T HA 0.463 4.814 4.350 0.001 0.000 0.311 144 T C -0.928 173.674 174.700 -0.163 0.000 1.307 144 T CA -0.926 61.057 62.100 -0.196 0.000 1.019 144 T CB 1.690 70.436 68.868 -0.204 0.000 1.264 144 T HN 0.241 nan 8.240 nan 0.000 0.497 145 S N 0.019 115.640 115.700 -0.132 0.000 2.707 145 S HA 0.623 5.094 4.470 0.001 0.000 0.303 145 S C 1.253 175.796 174.600 -0.095 0.000 1.132 145 S CA -0.125 58.001 58.200 -0.124 0.000 1.046 145 S CB 0.870 63.982 63.200 -0.146 0.000 1.004 145 S HN 1.287 nan 8.310 nan 0.000 0.483 146 A N 4.917 127.716 122.820 -0.034 0.000 2.070 146 A HA -0.043 4.277 4.320 0.001 0.000 0.220 146 A C 1.988 179.543 177.584 -0.048 0.000 1.159 146 A CA 1.637 53.717 52.037 0.072 0.000 0.656 146 A CB -0.378 18.766 19.000 0.241 0.000 0.800 146 A HN 0.834 nan 8.150 nan 0.000 0.453 147 K N -0.418 119.733 120.400 -0.415 0.000 2.021 147 K HA -0.115 4.205 4.320 0.001 0.000 0.205 147 K C 2.085 178.441 176.600 -0.407 0.000 1.047 147 K CA 1.833 57.584 56.287 -0.892 0.000 0.943 147 K CB -0.266 31.678 32.500 -0.927 0.000 0.725 147 K HN 0.546 nan 8.250 nan 0.000 0.439 148 T N -2.330 112.070 114.554 -0.256 0.000 3.067 148 T HA 0.090 4.441 4.350 0.001 0.000 0.257 148 T C 1.096 175.731 174.700 -0.108 0.000 1.105 148 T CA 0.624 62.630 62.100 -0.158 0.000 1.104 148 T CB 0.043 68.832 68.868 -0.132 0.000 0.925 148 T HN 0.475 nan 8.240 nan 0.000 0.498 149 R N -0.067 120.373 120.500 -0.101 0.000 3.785 149 R HA -0.166 4.175 4.340 0.001 0.000 0.476 149 R C -0.478 175.774 176.300 -0.080 0.000 0.905 149 R CA 0.885 56.943 56.100 -0.070 0.000 1.412 149 R CB -1.991 28.277 30.300 -0.054 0.000 2.077 149 R HN 0.628 nan 8.270 nan 0.000 0.504 150 Q N -0.227 119.519 119.800 -0.090 0.000 2.269 150 Q HA 0.176 4.516 4.340 0.001 0.000 0.300 150 Q C 1.249 177.187 176.000 -0.103 0.000 1.070 150 Q CA 1.339 57.087 55.803 -0.092 0.000 0.957 150 Q CB 0.445 29.128 28.738 -0.091 0.000 1.131 150 Q HN 0.516 nan 8.270 nan 0.000 0.377 151 G N 1.390 110.128 108.800 -0.104 0.000 2.179 151 G HA2 -0.304 3.657 3.960 0.001 0.000 0.260 151 G HA3 -0.304 3.657 3.960 0.001 0.000 0.260 151 G C 0.702 175.532 174.900 -0.116 0.000 0.977 151 G CA 0.244 45.273 45.100 -0.119 0.000 0.641 151 G HN 0.502 nan 8.290 nan 0.000 0.533 152 V N 0.489 120.351 119.914 -0.087 0.000 2.379 152 V HA -0.074 4.047 4.120 0.001 0.000 0.245 152 V C 2.528 178.644 176.094 0.036 0.000 1.044 152 V CA 2.638 64.926 62.300 -0.020 0.000 1.036 152 V CB -0.346 31.489 31.823 0.021 0.000 0.664 152 V HN 0.584 nan 8.190 nan 0.000 0.453 153 E N -0.053 120.078 120.200 -0.115 0.000 2.106 153 E HA -0.207 4.143 4.350 0.001 0.000 0.192 153 E C 1.908 178.363 176.600 -0.242 0.000 0.984 153 E CA 1.300 57.502 56.400 -0.330 0.000 0.806 153 E CB -0.151 29.211 29.700 -0.562 0.000 0.750 153 E HN 0.592 nan 8.360 nan 0.000 0.458 154 D N 0.717 121.032 120.400 -0.141 0.000 2.117 154 D HA -0.131 4.509 4.640 0.001 0.000 0.197 154 D C 1.892 178.169 176.300 -0.039 0.000 0.987 154 D CA 1.294 55.252 54.000 -0.069 0.000 0.829 154 D CB -0.259 40.495 40.800 -0.077 0.000 0.961 154 D HN 0.147 nan 8.370 nan 0.000 0.460 155 A N -0.059 122.702 122.820 -0.099 0.000 1.902 155 A HA -0.132 4.189 4.320 0.001 0.000 0.217 155 A C 2.122 179.624 177.584 -0.137 0.000 1.181 155 A CA 1.028 52.959 52.037 -0.176 0.000 0.623 155 A CB -0.910 17.892 19.000 -0.330 0.000 0.818 155 A HN 0.171 nan 8.150 nan 0.000 0.443 156 F N -2.214 117.731 119.950 -0.009 0.000 2.118 156 F HA -0.061 4.466 4.527 0.001 0.000 0.293 156 F C 2.290 178.179 175.800 0.147 0.000 1.102 156 F CA 1.115 59.147 58.000 0.054 0.000 1.247 156 F CB -0.449 38.590 39.000 0.066 0.000 1.017 156 F HN 0.197 nan 8.300 nan 0.000 0.475 157 Y N 0.646 121.020 120.300 0.123 0.000 2.256 157 Y HA -0.212 4.339 4.550 0.001 0.000 0.288 157 Y C 2.674 178.562 175.900 -0.020 0.000 1.155 157 Y CA 1.250 59.358 58.100 0.014 0.000 1.203 157 Y CB -1.719 36.742 38.460 0.002 0.000 0.980 157 Y HN 0.015 nan 8.280 nan 0.000 0.530 158 T N 0.446 115.095 114.554 0.159 0.000 2.746 158 T HA -0.183 4.167 4.350 0.001 0.000 0.267 158 T C 2.051 176.779 174.700 0.047 0.000 1.039 158 T CA 1.354 63.497 62.100 0.072 0.000 1.142 158 T CB -0.672 68.220 68.868 0.039 0.000 0.866 158 T HN 0.203 nan 8.240 nan 0.000 0.444 159 L N 1.523 122.773 121.223 0.046 0.000 2.083 159 L HA -0.033 4.308 4.340 0.001 0.000 0.209 159 L C 2.364 179.235 176.870 0.001 0.000 1.083 159 L CA 1.397 56.257 54.840 0.034 0.000 0.752 159 L CB -0.766 41.313 42.059 0.034 0.000 0.899 159 L HN 0.078 nan 8.230 nan 0.000 0.433 160 V N 0.175 120.048 119.914 -0.069 0.000 2.287 160 V HA -0.323 3.797 4.120 0.001 0.000 0.248 160 V C 2.704 178.682 176.094 -0.193 0.000 1.053 160 V CA 2.282 64.411 62.300 -0.285 0.000 1.027 160 V CB -0.797 30.695 31.823 -0.551 0.000 0.646 160 V HN 0.489 nan 8.190 nan 0.000 0.447 161 R N -0.233 120.213 120.500 -0.090 0.000 2.120 161 R HA -0.126 4.215 4.340 0.001 0.000 0.234 161 R C 2.261 178.602 176.300 0.068 0.000 1.123 161 R CA 1.168 57.258 56.100 -0.015 0.000 0.975 161 R CB -0.313 29.991 30.300 0.006 0.000 0.866 161 R HN 0.534 nan 8.270 nan 0.000 0.446 162 E N 0.938 121.197 120.200 0.098 0.000 2.106 162 E HA -0.133 4.217 4.350 0.001 0.000 0.192 162 E C 2.085 178.841 176.600 0.260 0.000 0.984 162 E CA 0.957 57.485 56.400 0.213 0.000 0.806 162 E CB -0.109 29.686 29.700 0.159 0.000 0.750 162 E HN 0.396 nan 8.360 nan 0.000 0.458 163 I N 0.807 121.459 120.570 0.137 0.000 2.179 163 I HA -0.269 3.901 4.170 0.001 0.000 0.242 163 I C 2.485 178.742 176.117 0.234 0.000 1.088 163 I CA 1.140 62.548 61.300 0.180 0.000 1.357 163 I CB -0.255 37.882 38.000 0.228 0.000 1.051 163 I HN -0.009 nan 8.210 nan 0.000 0.409 164 R N 0.473 121.090 120.500 0.195 0.000 2.152 164 R HA -0.172 4.169 4.340 0.001 0.000 0.232 164 R C 1.897 178.283 176.300 0.144 0.000 1.117 164 R CA 1.125 57.336 56.100 0.186 0.000 0.981 164 R CB -0.235 30.138 30.300 0.122 0.000 0.870 164 R HN 0.519 nan 8.270 nan 0.000 0.451 165 Q N -0.931 118.962 119.800 0.155 0.000 2.319 165 Q HA 0.066 4.407 4.340 0.001 0.000 0.202 165 Q C -0.281 175.710 176.000 -0.014 0.000 0.896 165 Q CA 0.123 55.965 55.803 0.065 0.000 0.942 165 Q CB 0.594 29.344 28.738 0.020 0.000 1.083 165 Q HN 0.409 nan 8.270 nan 0.000 0.510 166 H N 0.000 119.108 119.070 0.064 0.000 2.539 166 H HA 0.000 4.557 4.556 0.001 0.000 0.296 166 H CA 0.000 56.084 56.048 0.059 0.000 1.023 166 H CB 0.000 29.802 29.762 0.067 0.000 1.292 166 H HN 0.000 nan 8.280 nan 0.000 0.496