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 3i7d_1_A DATA FIRST_RESID 2 DATA SEQUENCE PKLDLDSIER RIGSVYPGRL NAAXDGRSSL RLGDAGGLSQ FGVNLVRLEP DATA SEQUENCE GAKSSLRHYH XEQDEFVXVT EGALVLVDDQ GEHPXVPGDC AAFPAGDPNG DATA SEQUENCE HQFVNRTDAP ATFLVVGTRT PTETAYYSDX DXXVKQDASG FAFTRKDGSP DATA SEQUENCE LTADQIG 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 2 P HA 0.000 nan 4.420 nan 0.000 0.216 2 P C 0.000 177.299 177.300 -0.002 0.000 1.155 2 P CA 0.000 63.097 63.100 -0.005 0.000 0.800 2 P CB 0.000 31.698 31.700 -0.003 0.000 0.726 3 K N 2.432 122.832 120.400 -0.001 0.000 2.412 3 K HA 0.256 4.576 4.320 -0.000 0.000 0.284 3 K C -0.131 176.468 176.600 -0.002 0.000 1.046 3 K CA 0.014 56.300 56.287 -0.000 0.000 0.999 3 K CB 0.117 32.617 32.500 -0.000 0.000 0.941 3 K HN 0.121 nan 8.250 nan 0.000 0.474 4 L N 2.868 124.091 121.223 -0.001 0.000 2.418 4 L HA 0.156 4.496 4.340 -0.000 0.000 0.265 4 L C 0.275 177.144 176.870 -0.003 0.000 1.143 4 L CA -0.489 54.349 54.840 -0.003 0.000 0.809 4 L CB 0.754 42.812 42.059 -0.002 0.000 1.124 4 L HN 0.683 nan 8.230 nan 0.000 0.456 5 D N 1.999 122.397 120.400 -0.004 0.000 2.460 5 D HA 0.206 4.845 4.640 -0.000 0.000 0.232 5 D C 0.448 176.745 176.300 -0.006 0.000 1.079 5 D CA -0.465 53.532 54.000 -0.004 0.000 0.864 5 D CB 1.382 42.179 40.800 -0.004 0.000 1.048 5 D HN 0.213 nan 8.370 nan 0.000 0.523 6 L N 2.778 123.997 121.223 -0.006 0.000 2.201 6 L HA -0.027 4.313 4.340 -0.000 0.000 0.212 6 L C 1.748 178.613 176.870 -0.009 0.000 1.105 6 L CA 1.140 55.975 54.840 -0.008 0.000 0.775 6 L CB -0.281 41.773 42.059 -0.009 0.000 0.913 6 L HN 0.417 nan 8.230 nan 0.000 0.440 7 D N -1.801 118.595 120.400 -0.006 0.000 2.269 7 D HA -0.104 4.536 4.640 -0.000 0.000 0.208 7 D C 2.265 178.562 176.300 -0.006 0.000 0.963 7 D CA 1.095 55.091 54.000 -0.006 0.000 0.864 7 D CB 0.305 41.103 40.800 -0.004 0.000 0.936 7 D HN 0.270 nan 8.370 nan 0.000 0.505 8 S N -0.348 115.348 115.700 -0.006 0.000 2.478 8 S HA 0.049 4.519 4.470 -0.000 0.000 0.222 8 S C 0.982 175.577 174.600 -0.007 0.000 1.008 8 S CA -0.263 57.933 58.200 -0.006 0.000 0.928 8 S CB 0.147 63.343 63.200 -0.006 0.000 0.781 8 S HN 0.039 nan 8.310 nan 0.000 0.518 9 I N 2.692 123.257 120.570 -0.009 0.000 2.588 9 I HA 0.112 4.281 4.170 -0.000 0.000 0.283 9 I C 0.646 176.756 176.117 -0.011 0.000 1.119 9 I CA -0.150 61.144 61.300 -0.011 0.000 1.419 9 I CB 0.568 38.560 38.000 -0.013 0.000 1.394 9 I HN 0.320 nan 8.210 nan 0.000 0.562 10 E N 6.653 126.847 120.200 -0.010 0.000 2.417 10 E HA -0.040 4.310 4.350 -0.000 0.000 0.261 10 E C -0.056 176.537 176.600 -0.012 0.000 1.000 10 E CA -0.288 56.107 56.400 -0.010 0.000 0.919 10 E CB 0.565 30.260 29.700 -0.008 0.000 0.955 10 E HN 0.368 nan 8.360 nan 0.000 0.455 11 R N 4.531 125.024 120.500 -0.012 0.000 2.234 11 R HA 0.174 4.514 4.340 -0.000 0.000 0.324 11 R C -0.386 175.907 176.300 -0.012 0.000 1.054 11 R CA -0.291 55.800 56.100 -0.015 0.000 0.912 11 R CB 0.532 30.825 30.300 -0.012 0.000 1.030 11 R HN 0.467 nan 8.270 nan 0.000 0.455 12 R N 5.155 125.646 120.500 -0.015 0.000 2.474 12 R HA 0.458 4.797 4.340 -0.000 0.000 0.295 12 R C -0.097 176.198 176.300 -0.010 0.000 0.980 12 R CA -0.609 55.484 56.100 -0.012 0.000 0.934 12 R CB 1.205 31.496 30.300 -0.016 0.000 1.101 12 R HN 0.633 nan 8.270 nan 0.000 0.469 13 I N -2.277 118.290 120.570 -0.005 0.000 3.322 13 I HA 0.840 5.010 4.170 -0.000 0.000 0.313 13 I C 0.347 176.464 176.117 0.001 0.000 1.129 13 I CA -0.809 60.492 61.300 0.002 0.000 0.963 13 I CB 2.054 40.058 38.000 0.006 0.000 1.273 13 I HN 0.723 nan 8.210 nan 0.000 0.473 14 G N 1.819 110.624 108.800 0.008 0.000 2.632 14 G HA2 0.218 4.178 3.960 -0.000 0.000 0.224 14 G HA3 0.218 4.178 3.960 -0.000 0.000 0.224 14 G C -0.415 174.478 174.900 -0.012 0.000 1.341 14 G CA 0.010 45.113 45.100 0.005 0.000 0.880 14 G HN 2.170 nan 8.290 nan 0.000 0.566 15 S N -2.872 112.806 115.700 -0.037 0.000 2.595 15 S HA 0.658 5.127 4.470 -0.000 0.000 0.270 15 S C 0.470 174.984 174.600 -0.143 0.000 1.145 15 S CA 0.567 58.691 58.200 -0.128 0.000 0.825 15 S CB 1.254 64.395 63.200 -0.098 0.000 1.107 15 S HN 2.326 nan 8.310 nan 0.000 0.461 16 V N -0.963 118.784 119.914 -0.279 0.000 3.633 16 V HA 0.437 4.557 4.120 -0.000 0.000 0.283 16 V C -0.174 175.823 176.094 -0.162 0.000 1.305 16 V CA -0.108 62.113 62.300 -0.131 0.000 1.153 16 V CB -1.919 29.713 31.823 -0.318 0.000 0.950 16 V HN 0.679 nan 8.190 nan 0.000 0.432 17 Y N 3.024 123.178 120.300 -0.243 0.000 2.480 17 Y HA 0.481 5.031 4.550 -0.000 0.000 0.338 17 Y C -1.854 173.787 175.900 -0.432 0.000 1.220 17 Y CA -2.581 55.163 58.100 -0.595 0.000 1.430 17 Y CB 0.162 38.361 38.460 -0.436 0.000 1.311 17 Y HN 0.182 nan 8.280 nan 0.000 0.575 18 P HA 0.286 nan 4.420 nan 0.000 0.286 18 P C 0.489 177.715 177.300 -0.124 0.000 1.261 18 P CA 0.310 63.303 63.100 -0.179 0.000 0.821 18 P CB 1.661 33.257 31.700 -0.172 0.000 1.013 19 G N 3.803 112.563 108.800 -0.067 0.000 2.596 19 G HA2 -0.372 3.588 3.960 -0.000 0.000 0.295 19 G HA3 -0.372 3.588 3.960 -0.000 0.000 0.295 19 G C 1.123 175.988 174.900 -0.058 0.000 1.240 19 G CA 0.755 45.822 45.100 -0.054 0.000 0.985 19 G HN 0.786 nan 8.290 nan 0.000 0.555 20 R N 0.741 121.203 120.500 -0.063 0.000 2.241 20 R HA 0.148 4.488 4.340 -0.000 0.000 0.224 20 R C 2.455 178.707 176.300 -0.079 0.000 1.101 20 R CA 1.885 57.949 56.100 -0.060 0.000 0.995 20 R CB -0.414 29.851 30.300 -0.058 0.000 0.870 20 R HN 0.522 nan 8.270 nan 0.000 0.463 21 L N 0.998 122.150 121.223 -0.119 0.000 2.240 21 L HA -0.067 4.273 4.340 -0.000 0.000 0.211 21 L C 2.434 179.263 176.870 -0.067 0.000 1.106 21 L CA 0.708 55.445 54.840 -0.172 0.000 0.793 21 L CB -0.793 41.067 42.059 -0.333 0.000 0.927 21 L HN 0.360 nan 8.230 nan 0.000 0.446 22 N N 1.180 119.873 118.700 -0.012 0.000 2.096 22 N HA -0.254 4.486 4.740 -0.000 0.000 0.195 22 N C 1.681 177.217 175.510 0.043 0.000 1.017 22 N CA 1.892 54.967 53.050 0.041 0.000 0.870 22 N CB 0.139 38.630 38.487 0.007 0.000 1.024 22 N HN 0.369 nan 8.380 nan 0.000 0.434 23 A N 0.514 123.340 122.820 0.010 0.000 2.168 23 A HA 0.323 4.643 4.320 -0.000 0.000 0.215 23 A C 1.256 178.849 177.584 0.016 0.000 1.152 23 A CA 0.731 52.775 52.037 0.011 0.000 0.716 23 A CB -0.393 18.605 19.000 -0.003 0.000 0.794 23 A HN 0.474 nan 8.150 nan 0.000 0.465 27 G N 1.903 110.730 108.800 0.045 0.000 2.194 27 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.236 27 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.236 27 G C 0.377 175.314 174.900 0.061 0.000 0.987 27 G CA 0.078 45.207 45.100 0.049 0.000 0.635 27 G HN 0.542 nan 8.290 nan 0.000 0.520 28 R N 1.100 121.642 120.500 0.069 0.000 2.265 28 R HA 0.604 4.944 4.340 -0.000 0.000 0.319 28 R C 0.124 176.447 176.300 0.039 0.000 1.006 28 R CA 0.492 56.638 56.100 0.075 0.000 0.880 28 R CB 0.845 31.213 30.300 0.113 0.000 1.077 28 R HN 0.482 nan 8.270 nan 0.000 0.454 29 S N 1.704 117.413 115.700 0.014 0.000 2.632 29 S HA 0.727 5.196 4.470 -0.000 0.000 0.289 29 S C -0.967 173.606 174.600 -0.045 0.000 1.115 29 S CA -0.777 57.418 58.200 -0.009 0.000 0.889 29 S CB 2.001 65.195 63.200 -0.009 0.000 1.116 29 S HN 0.670 nan 8.310 nan 0.000 0.486 30 S N 0.186 115.857 115.700 -0.050 0.000 2.570 30 S HA 0.696 5.166 4.470 -0.000 0.000 0.270 30 S C -1.551 173.015 174.600 -0.057 0.000 1.149 30 S CA -1.040 57.112 58.200 -0.079 0.000 0.837 30 S CB 0.742 63.893 63.200 -0.081 0.000 1.124 30 S HN 0.775 nan 8.310 nan 0.000 0.465 31 L N 1.550 122.734 121.223 -0.065 0.000 2.333 31 L HA 0.562 4.902 4.340 -0.000 0.000 0.280 31 L C 0.189 177.037 176.870 -0.035 0.000 1.004 31 L CA -0.768 54.046 54.840 -0.042 0.000 0.820 31 L CB 1.751 43.786 42.059 -0.040 0.000 1.247 31 L HN 0.687 nan 8.230 nan 0.000 0.416 32 R N 3.927 124.413 120.500 -0.023 0.000 2.608 32 R HA 0.208 4.548 4.340 -0.000 0.000 0.277 32 R C 0.885 177.179 176.300 -0.011 0.000 1.341 32 R CA -0.202 55.889 56.100 -0.014 0.000 1.199 32 R CB 0.328 30.621 30.300 -0.012 0.000 1.156 32 R HN 0.687 nan 8.270 nan 0.000 0.558 33 L N 0.594 121.815 121.223 -0.004 0.000 2.109 33 L HA -0.075 4.265 4.340 -0.000 0.000 0.207 33 L C 2.380 179.249 176.870 -0.003 0.000 1.086 33 L CA 1.444 56.285 54.840 0.001 0.000 0.760 33 L CB -0.452 41.614 42.059 0.013 0.000 0.910 33 L HN 0.708 nan 8.230 nan 0.000 0.437 34 G N -0.079 108.721 108.800 0.000 0.000 2.418 34 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.217 34 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.217 34 G C 1.132 175.991 174.900 -0.068 0.000 1.158 34 G CA 0.776 45.851 45.100 -0.043 0.000 0.771 34 G HN 0.286 nan 8.290 nan 0.000 0.545 35 D N 1.189 121.561 120.400 -0.045 0.000 2.097 35 D HA -0.052 4.588 4.640 -0.000 0.000 0.195 35 D C 2.843 179.122 176.300 -0.036 0.000 0.989 35 D CA 1.236 55.211 54.000 -0.043 0.000 0.827 35 D CB -0.614 40.170 40.800 -0.028 0.000 0.966 35 D HN 0.287 nan 8.370 nan 0.000 0.456 36 A N 0.630 123.434 122.820 -0.027 0.000 1.986 36 A HA -0.091 4.229 4.320 -0.000 0.000 0.220 36 A C 2.231 179.800 177.584 -0.025 0.000 1.171 36 A CA 2.094 54.118 52.037 -0.021 0.000 0.640 36 A CB -0.815 18.176 19.000 -0.016 0.000 0.811 36 A HN 0.328 nan 8.150 nan 0.000 0.451 37 G N -2.623 106.158 108.800 -0.033 0.000 3.088 37 G HA2 0.396 4.356 3.960 -0.000 0.000 0.217 37 G HA3 0.396 4.356 3.960 -0.000 0.000 0.217 37 G C 1.050 175.920 174.900 -0.049 0.000 1.159 37 G CA 0.484 45.563 45.100 -0.035 0.000 0.760 37 G HN 1.643 nan 8.290 nan 0.000 0.550 38 G N -0.182 108.583 108.800 -0.058 0.000 2.137 38 G HA2 -0.237 3.722 3.960 -0.000 0.000 0.237 38 G HA3 -0.237 3.722 3.960 -0.000 0.000 0.237 38 G C 0.214 175.054 174.900 -0.100 0.000 1.002 38 G CA 0.133 45.194 45.100 -0.065 0.000 0.702 38 G HN 0.465 nan 8.290 nan 0.000 0.515 39 L N 0.364 121.499 121.223 -0.145 0.000 2.357 39 L HA 0.646 4.986 4.340 -0.000 0.000 0.273 39 L C 1.500 178.232 176.870 -0.230 0.000 1.080 39 L CA 0.045 54.736 54.840 -0.249 0.000 0.803 39 L CB 1.714 43.522 42.059 -0.418 0.000 1.174 39 L HN 0.345 nan 8.230 nan 0.000 0.443 40 S N -0.557 114.997 115.700 -0.243 0.000 2.631 40 S HA 0.056 4.526 4.470 -0.000 0.000 0.246 40 S C 1.050 175.566 174.600 -0.141 0.000 1.068 40 S CA -0.487 57.622 58.200 -0.152 0.000 0.995 40 S CB 0.342 63.486 63.200 -0.094 0.000 0.944 40 S HN 0.702 nan 8.310 nan 0.000 0.529 41 Q N 0.467 120.141 119.800 -0.210 0.000 2.376 41 Q HA 0.363 4.703 4.340 -0.000 0.000 0.206 41 Q C -0.365 175.673 176.000 0.063 0.000 0.921 41 Q CA 0.431 56.197 55.803 -0.062 0.000 0.911 41 Q CB 0.309 29.050 28.738 0.005 0.000 1.032 41 Q HN 0.805 nan 8.270 nan 0.000 0.510 42 F N -3.009 116.944 119.950 0.005 0.000 2.645 42 F HA 0.746 5.273 4.527 -0.001 0.000 0.310 42 F C -0.220 175.587 175.800 0.011 0.000 1.102 42 F CA -1.690 56.316 58.000 0.009 0.000 0.952 42 F CB 0.573 39.577 39.000 0.008 0.000 1.326 42 F HN -0.220 nan 8.300 nan 0.000 0.456 43 G N 0.597 109.538 108.800 0.235 0.000 2.400 43 G HA2 0.584 4.544 3.960 -0.000 0.000 0.301 43 G HA3 0.584 4.544 3.960 -0.000 0.000 0.301 43 G C -1.745 173.311 174.900 0.259 0.000 1.154 43 G CA -0.966 44.225 45.100 0.152 0.000 0.852 43 G HN 0.723 nan 8.290 nan 0.000 0.511 44 V N 2.840 122.859 119.914 0.176 0.000 2.443 44 V HA 0.414 4.534 4.120 -0.000 0.000 0.293 44 V C -0.767 175.372 176.094 0.075 0.000 1.021 44 V CA -1.161 61.236 62.300 0.162 0.000 0.848 44 V CB 1.425 33.358 31.823 0.184 0.000 0.998 44 V HN 0.717 nan 8.190 nan 0.000 0.424 45 N N 3.525 122.255 118.700 0.051 0.000 2.284 45 N HA 0.543 5.283 4.740 -0.000 0.000 0.300 45 N C -1.347 174.109 175.510 -0.090 0.000 1.047 45 N CA -0.575 52.465 53.050 -0.017 0.000 0.821 45 N CB 3.105 41.582 38.487 -0.018 0.000 1.337 45 N HN 0.510 nan 8.380 nan 0.000 0.482 46 L N 2.837 123.988 121.223 -0.120 0.000 2.255 46 L HA 0.407 4.747 4.340 -0.000 0.000 0.289 46 L C -0.962 175.736 176.870 -0.286 0.000 1.046 46 L CA -0.511 54.215 54.840 -0.189 0.000 0.816 46 L CB 0.930 42.927 42.059 -0.103 0.000 1.197 46 L HN 0.219 nan 8.230 nan 0.000 0.427 47 V N 5.830 125.398 119.914 -0.577 0.000 2.459 47 V HA 0.558 4.678 4.120 -0.000 0.000 0.295 47 V C -0.003 175.814 176.094 -0.462 0.000 1.029 47 V CA -0.755 61.173 62.300 -0.621 0.000 0.874 47 V CB 1.689 32.885 31.823 -1.046 0.000 0.985 47 V HN 0.703 nan 8.190 nan 0.000 0.438 48 R N 4.452 124.843 120.500 -0.182 0.000 2.387 48 R HA 0.664 5.004 4.340 -0.000 0.000 0.314 48 R C -1.588 174.733 176.300 0.034 0.000 0.958 48 R CA -0.640 55.429 56.100 -0.051 0.000 0.846 48 R CB 1.179 31.460 30.300 -0.033 0.000 1.147 48 R HN 0.693 nan 8.270 nan 0.000 0.447 49 L N 4.492 125.775 121.223 0.099 0.000 2.298 49 L HA 0.347 4.687 4.340 -0.000 0.000 0.284 49 L C 0.059 176.985 176.870 0.092 0.000 1.013 49 L CA -0.948 53.970 54.840 0.131 0.000 0.824 49 L CB 1.674 43.858 42.059 0.208 0.000 1.221 49 L HN 0.559 nan 8.230 nan 0.000 0.418 50 E N 3.554 123.796 120.200 0.071 0.000 2.428 50 E HA 0.149 4.498 4.350 -0.000 0.000 0.257 50 E C -2.229 174.408 176.600 0.061 0.000 1.197 50 E CA -2.005 54.429 56.400 0.056 0.000 0.974 50 E CB -0.034 29.692 29.700 0.044 0.000 0.976 50 E HN 0.263 nan 8.360 nan 0.000 0.463 51 P HA 0.013 nan 4.420 nan 0.000 0.264 51 P C 0.682 178.010 177.300 0.047 0.000 1.193 51 P CA 1.425 64.554 63.100 0.047 0.000 0.763 51 P CB 0.371 32.093 31.700 0.036 0.000 0.810 52 G N 1.946 110.776 108.800 0.050 0.000 2.320 52 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.242 52 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.242 52 G C 0.551 175.486 174.900 0.058 0.000 1.033 52 G CA 0.077 45.204 45.100 0.046 0.000 0.620 52 G HN 0.846 nan 8.290 nan 0.000 0.517 53 A N 0.367 123.231 122.820 0.073 0.000 2.386 53 A HA 0.650 4.970 4.320 -0.000 0.000 0.246 53 A C 0.546 178.202 177.584 0.120 0.000 1.089 53 A CA 1.110 53.202 52.037 0.091 0.000 0.790 53 A CB 0.294 19.353 19.000 0.098 0.000 1.042 53 A HN 1.008 nan 8.150 nan 0.000 0.497 54 K N -0.295 120.189 120.400 0.140 0.000 2.443 54 K HA 0.490 4.810 4.320 -0.000 0.000 0.251 54 K C 0.533 177.281 176.600 0.247 0.000 0.972 54 K CA -0.079 56.315 56.287 0.178 0.000 0.833 54 K CB 1.754 34.334 32.500 0.133 0.000 1.317 54 K HN 0.571 nan 8.250 nan 0.000 0.441 55 S N -0.212 115.678 115.700 0.317 0.000 2.428 55 S HA -0.059 4.411 4.470 -0.000 0.000 0.230 55 S C 0.607 175.435 174.600 0.380 0.000 1.014 55 S CA 0.754 59.210 58.200 0.425 0.000 0.957 55 S CB -0.526 62.972 63.200 0.497 0.000 0.784 55 S HN 0.806 nan 8.310 nan 0.000 0.499 56 S N -0.721 115.186 115.700 0.345 0.000 2.688 56 S HA 0.428 4.898 4.470 -0.000 0.000 0.269 56 S C -1.122 173.650 174.600 0.287 0.000 1.060 56 S CA -1.255 57.182 58.200 0.395 0.000 0.844 56 S CB 0.032 63.509 63.200 0.463 0.000 1.095 56 S HN 0.259 nan 8.310 nan 0.000 0.466 57 L N 1.459 122.818 121.223 0.226 0.000 2.426 57 L HA 0.412 4.751 4.340 -0.000 0.000 0.271 57 L C 1.204 178.277 176.870 0.339 0.000 1.169 57 L CA -0.547 54.356 54.840 0.106 0.000 0.836 57 L CB 0.319 42.233 42.059 -0.241 0.000 1.112 57 L HN 0.771 nan 8.230 nan 0.000 0.465 58 R N 3.586 124.203 120.500 0.195 0.000 2.502 58 R HA 0.045 4.385 4.340 -0.000 0.000 0.292 58 R C -0.498 175.887 176.300 0.141 0.000 0.998 58 R CA 0.331 56.496 56.100 0.108 0.000 1.056 58 R CB 0.068 30.383 30.300 0.026 0.000 0.939 58 R HN 0.693 nan 8.270 nan 0.000 0.411 59 H N 2.164 121.091 119.070 -0.239 0.000 2.967 59 H HA 0.240 4.795 4.556 -0.001 0.000 0.318 59 H C -1.852 173.173 175.328 -0.504 0.000 1.375 59 H CA -0.988 54.818 56.048 -0.404 0.000 1.132 59 H CB 0.843 30.222 29.762 -0.639 0.000 1.848 59 H HN 0.571 nan 8.280 nan 0.000 0.524 60 Y N -0.748 119.289 120.300 -0.440 0.000 2.553 60 Y HA 0.575 5.125 4.550 -0.001 0.000 0.347 60 Y C -0.775 175.080 175.900 -0.076 0.000 1.019 60 Y CA -1.067 56.866 58.100 -0.278 0.000 1.032 60 Y CB 1.400 39.808 38.460 -0.086 0.000 1.284 60 Y HN 0.656 nan 8.280 nan 0.000 0.466 64 Q N 1.790 121.672 119.800 0.135 0.000 2.307 64 Q HA 0.282 4.621 4.340 -0.000 0.000 0.262 64 Q C -1.083 174.946 176.000 0.048 0.000 0.961 64 Q CA -0.659 55.178 55.803 0.056 0.000 0.882 64 Q CB 1.674 30.401 28.738 -0.019 0.000 1.264 64 Q HN -0.044 nan 8.270 nan 0.000 0.446 65 D N 1.994 122.430 120.400 0.059 0.000 2.378 65 D HA 0.075 4.715 4.640 -0.000 0.000 0.238 65 D C -0.473 175.863 176.300 0.060 0.000 1.180 65 D CA 0.533 54.577 54.000 0.073 0.000 0.895 65 D CB 0.783 41.615 40.800 0.054 0.000 1.192 65 D HN 0.432 nan 8.370 nan 0.000 0.438 66 E N 0.151 120.428 120.200 0.128 0.000 2.343 66 E HA 0.433 4.783 4.350 -0.000 0.000 0.278 66 E C -1.812 174.920 176.600 0.219 0.000 0.910 66 E CA -0.692 55.817 56.400 0.182 0.000 0.757 66 E CB 1.562 31.408 29.700 0.243 0.000 1.218 66 E HN 0.244 nan 8.360 nan 0.000 0.435 67 F N 3.925 123.904 119.950 0.048 0.000 2.578 67 F HA 0.683 5.210 4.527 -0.000 0.000 0.311 67 F C -1.694 174.133 175.800 0.045 0.000 1.094 67 F CA -0.385 57.597 58.000 -0.030 0.000 0.923 67 F CB 1.327 40.278 39.000 -0.082 0.000 1.230 67 F HN 0.299 nan 8.300 nan 0.000 0.450 71 T N -0.376 114.215 114.554 0.062 0.000 3.018 71 T HA 0.403 4.753 4.350 -0.000 0.000 0.246 71 T C 0.324 175.048 174.700 0.039 0.000 1.026 71 T CA 0.516 62.644 62.100 0.046 0.000 1.081 71 T CB 0.831 69.720 68.868 0.035 0.000 0.970 71 T HN 0.611 nan 8.240 nan 0.000 0.475 72 E N -0.560 119.668 120.200 0.046 0.000 2.366 72 E HA 0.511 4.861 4.350 -0.000 0.000 0.278 72 E C -0.069 176.563 176.600 0.053 0.000 0.923 72 E CA -0.249 56.176 56.400 0.042 0.000 0.761 72 E CB 1.946 31.665 29.700 0.033 0.000 1.231 72 E HN 0.558 nan 8.360 nan 0.000 0.443 73 G N 1.166 109.993 108.800 0.046 0.000 2.642 73 G HA2 0.087 4.047 3.960 -0.000 0.000 0.231 73 G HA3 0.087 4.047 3.960 -0.000 0.000 0.231 73 G C -0.807 174.127 174.900 0.056 0.000 1.338 73 G CA -0.361 44.769 45.100 0.051 0.000 0.883 73 G HN 0.850 nan 8.290 nan 0.000 0.570 74 A N -1.001 121.857 122.820 0.062 0.000 2.393 74 A HA 0.876 5.196 4.320 -0.000 0.000 0.306 74 A C -0.304 177.331 177.584 0.085 0.000 1.050 74 A CA -0.342 51.735 52.037 0.067 0.000 0.724 74 A CB 1.392 20.424 19.000 0.054 0.000 1.248 74 A HN 1.357 nan 8.150 nan 0.000 0.424 75 L N 1.203 122.490 121.223 0.107 0.000 2.283 75 L HA 0.717 5.057 4.340 -0.000 0.000 0.259 75 L C -0.873 176.085 176.870 0.146 0.000 1.027 75 L CA -1.200 53.729 54.840 0.147 0.000 0.828 75 L CB 2.325 44.508 42.059 0.206 0.000 1.380 75 L HN 0.425 nan 8.230 nan 0.000 0.425 76 V N 2.082 122.074 119.914 0.131 0.000 2.448 76 V HA 0.336 4.456 4.120 -0.000 0.000 0.295 76 V C -0.543 175.540 176.094 -0.018 0.000 1.025 76 V CA -0.563 61.772 62.300 0.057 0.000 0.859 76 V CB 1.831 33.659 31.823 0.008 0.000 0.988 76 V HN 0.384 nan 8.190 nan 0.000 0.431 77 L N 7.228 128.398 121.223 -0.089 0.000 2.260 77 L HA 0.550 4.890 4.340 -0.000 0.000 0.289 77 L C -0.299 176.474 176.870 -0.163 0.000 1.057 77 L CA 0.273 54.891 54.840 -0.370 0.000 0.811 77 L CB 1.268 43.156 42.059 -0.286 0.000 1.184 77 L HN 0.446 nan 8.230 nan 0.000 0.429 78 V N 5.910 125.692 119.914 -0.221 0.000 2.350 78 V HA 0.538 4.657 4.120 -0.000 0.000 0.276 78 V C -0.298 175.750 176.094 -0.077 0.000 1.028 78 V CA -0.420 61.798 62.300 -0.137 0.000 0.860 78 V CB 0.984 32.740 31.823 -0.112 0.000 0.990 78 V HN 0.944 nan 8.190 nan 0.000 0.453 79 D N 1.883 122.282 120.400 -0.002 0.000 2.837 79 D HA 0.279 4.919 4.640 -0.000 0.000 0.294 79 D C 0.517 176.836 176.300 0.032 0.000 1.158 79 D CA -0.632 53.394 54.000 0.044 0.000 1.073 79 D CB 0.580 41.459 40.800 0.132 0.000 1.419 79 D HN 0.140 nan 8.370 nan 0.000 0.584 80 D N -0.959 119.460 120.400 0.033 0.000 2.158 80 D HA -0.137 4.503 4.640 -0.000 0.000 0.197 80 D C 1.431 177.743 176.300 0.020 0.000 0.995 80 D CA 1.477 55.483 54.000 0.010 0.000 0.846 80 D CB -0.074 40.723 40.800 -0.005 0.000 0.941 80 D HN 0.299 nan 8.370 nan 0.000 0.456 81 Q N -0.431 119.413 119.800 0.073 0.000 2.482 81 Q HA 0.309 4.649 4.340 -0.000 0.000 0.209 81 Q C 1.067 177.055 176.000 -0.020 0.000 0.961 81 Q CA 0.534 56.384 55.803 0.080 0.000 0.945 81 Q CB 0.479 29.335 28.738 0.198 0.000 1.012 81 Q HN 0.308 nan 8.270 nan 0.000 0.515 82 G N 0.071 108.811 108.800 -0.099 0.000 2.464 82 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.216 82 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.216 82 G C -1.141 173.475 174.900 -0.473 0.000 1.186 82 G CA -0.759 44.208 45.100 -0.221 0.000 1.010 82 G HN 0.158 nan 8.290 nan 0.000 0.585 83 E N 1.389 121.295 120.200 -0.489 0.000 2.175 83 E HA 0.536 4.885 4.350 -0.000 0.000 0.278 83 E C -0.998 175.265 176.600 -0.561 0.000 0.969 83 E CA -0.611 55.525 56.400 -0.441 0.000 0.796 83 E CB 1.212 30.792 29.700 -0.200 0.000 1.104 83 E HN 0.505 nan 8.360 nan 0.000 0.395 84 H N 3.162 122.205 119.070 -0.045 0.000 2.800 84 H HA 0.257 4.812 4.556 -0.000 0.000 0.322 84 H C -2.274 173.046 175.328 -0.013 0.000 0.979 84 H CA -2.021 54.008 56.048 -0.031 0.000 1.277 84 H CB 1.369 31.106 29.762 -0.042 0.000 1.484 84 H HN 0.385 nan 8.280 nan 0.000 0.512 88 P HA 0.452 nan 4.420 nan 0.000 0.264 88 P C 0.951 178.269 177.300 0.030 0.000 1.193 88 P CA 2.202 65.322 63.100 0.034 0.000 0.763 88 P CB 0.689 32.408 31.700 0.032 0.000 0.810 89 G N 2.188 111.007 108.800 0.032 0.000 2.241 89 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 89 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 89 G C 0.044 174.959 174.900 0.025 0.000 0.998 89 G CA -0.321 44.799 45.100 0.033 0.000 0.621 89 G HN 0.496 nan 8.290 nan 0.000 0.519 90 D N 0.759 121.167 120.400 0.014 0.000 2.414 90 D HA 0.524 5.163 4.640 -0.000 0.000 0.242 90 D C 0.503 176.775 176.300 -0.047 0.000 1.129 90 D CA 0.443 54.440 54.000 -0.005 0.000 0.885 90 D CB 1.077 41.884 40.800 0.011 0.000 1.198 90 D HN 0.359 nan 8.370 nan 0.000 0.437 91 C N 1.430 120.671 119.300 -0.098 0.000 2.707 91 C HA 0.919 5.378 4.460 -0.000 0.000 0.313 91 C C 0.058 174.841 174.990 -0.345 0.000 1.209 91 C CA -0.649 58.204 59.018 -0.276 0.000 1.635 91 C CB 1.286 28.919 27.740 -0.178 0.000 2.206 91 C HN 0.676 nan 8.230 nan 0.000 0.485 92 A N 1.046 123.517 122.820 -0.582 0.000 2.475 92 A HA 0.962 5.282 4.320 -0.000 0.000 0.301 92 A C -0.959 176.040 177.584 -0.975 0.000 1.059 92 A CA -0.269 51.391 52.037 -0.629 0.000 0.710 92 A CB 1.245 19.985 19.000 -0.433 0.000 1.288 92 A HN 1.586 nan 8.150 nan 0.000 0.408 93 A N 0.781 123.059 122.820 -0.904 0.000 2.355 93 A HA 0.829 5.149 4.320 -0.000 0.000 0.317 93 A C -1.505 175.560 177.584 -0.866 0.000 1.094 93 A CA -0.389 51.232 52.037 -0.692 0.000 0.764 93 A CB 0.514 19.389 19.000 -0.208 0.000 1.230 93 A HN 0.895 nan 8.150 nan 0.000 0.448 94 F N 2.477 122.377 119.950 -0.084 0.000 2.532 94 F HA 0.405 4.931 4.527 -0.000 0.000 0.365 94 F C -2.488 173.327 175.800 0.025 0.000 1.112 94 F CA -2.512 55.448 58.000 -0.068 0.000 1.082 94 F CB 1.446 40.321 39.000 -0.210 0.000 1.319 94 F HN 0.253 nan 8.300 nan 0.000 0.457 95 P HA 0.143 nan 4.420 nan 0.000 0.268 95 P C -0.188 177.217 177.300 0.176 0.000 1.205 95 P CA -0.231 62.944 63.100 0.124 0.000 0.771 95 P CB 0.729 32.474 31.700 0.075 0.000 0.858 96 A N 2.988 125.903 122.820 0.158 0.000 2.548 96 A HA 0.390 4.710 4.320 -0.000 0.000 0.247 96 A C 1.598 179.294 177.584 0.186 0.000 1.067 96 A CA 0.945 53.095 52.037 0.189 0.000 0.757 96 A CB -1.446 17.640 19.000 0.144 0.000 0.996 96 A HN 0.880 nan 8.150 nan 0.000 0.504 97 G N 1.978 110.931 108.800 0.254 0.000 2.258 97 G HA2 -0.253 3.707 3.960 -0.000 0.000 0.233 97 G HA3 -0.253 3.707 3.960 -0.000 0.000 0.233 97 G C 0.176 175.167 174.900 0.153 0.000 1.006 97 G CA 0.529 45.770 45.100 0.234 0.000 0.620 97 G HN 1.136 nan 8.290 nan 0.000 0.511 98 D N 2.775 123.239 120.400 0.107 0.000 2.363 98 D HA 0.412 5.052 4.640 -0.000 0.000 0.263 98 D C -1.222 174.948 176.300 -0.217 0.000 1.258 98 D CA -1.189 52.806 54.000 -0.010 0.000 0.907 98 D CB 0.904 41.728 40.800 0.040 0.000 1.107 98 D HN 0.212 nan 8.370 nan 0.000 0.495 99 P HA 0.087 nan 4.420 nan 0.000 0.225 99 P C -0.894 175.958 177.300 -0.746 0.000 1.768 99 P CA -0.278 62.111 63.100 -1.185 0.000 0.943 99 P CB -0.241 31.016 31.700 -0.739 0.000 1.936 100 N N 1.022 119.458 118.700 -0.439 0.000 2.626 100 N HA 0.298 5.037 4.740 -0.000 0.000 0.242 100 N C 0.068 175.542 175.510 -0.061 0.000 1.005 100 N CA -0.384 52.568 53.050 -0.163 0.000 0.905 100 N CB 0.661 39.130 38.487 -0.030 0.000 1.128 100 N HN 0.037 nan 8.380 nan 0.000 0.512 101 G N 1.826 110.593 108.800 -0.056 0.000 2.441 101 G HA2 0.323 4.283 3.960 -0.000 0.000 0.243 101 G HA3 0.323 4.283 3.960 -0.000 0.000 0.243 101 G C -0.581 174.215 174.900 -0.173 0.000 1.281 101 G CA 0.077 45.127 45.100 -0.083 0.000 0.854 101 G HN 0.844 nan 8.290 nan 0.000 0.560 102 H N -1.345 117.522 119.070 -0.339 0.000 2.851 102 H HA 0.726 5.281 4.556 -0.000 0.000 0.372 102 H C -0.356 174.731 175.328 -0.401 0.000 1.158 102 H CA -1.131 54.644 56.048 -0.455 0.000 1.159 102 H CB 1.528 30.764 29.762 -0.877 0.000 1.757 102 H HN 0.643 nan 8.280 nan 0.000 0.546 103 Q N 1.192 120.875 119.800 -0.195 0.000 2.534 103 Q HA 0.509 4.849 4.340 -0.000 0.000 0.290 103 Q C -1.879 173.956 176.000 -0.274 0.000 0.991 103 Q CA -1.052 54.711 55.803 -0.066 0.000 0.783 103 Q CB 2.129 30.891 28.738 0.040 0.000 1.470 103 Q HN 0.479 nan 8.270 nan 0.000 0.406 104 F N 0.386 120.324 119.950 -0.020 0.000 2.482 104 F HA 0.633 5.159 4.527 -0.000 0.000 0.331 104 F C -0.630 175.166 175.800 -0.006 0.000 1.115 104 F CA -0.776 57.178 58.000 -0.077 0.000 0.955 104 F CB 2.361 41.179 39.000 -0.304 0.000 1.136 104 F HN 0.321 nan 8.300 nan 0.000 0.452 105 V N 2.631 122.634 119.914 0.148 0.000 2.540 105 V HA 0.330 4.450 4.120 -0.000 0.000 0.302 105 V C -0.609 175.557 176.094 0.119 0.000 1.035 105 V CA -1.034 61.336 62.300 0.115 0.000 0.873 105 V CB 1.882 33.737 31.823 0.055 0.000 0.992 105 V HN 0.630 nan 8.190 nan 0.000 0.428 106 N N 4.021 122.792 118.700 0.117 0.000 2.482 106 N HA 0.232 4.972 4.740 -0.000 0.000 0.242 106 N C 0.727 176.279 175.510 0.069 0.000 1.100 106 N CA -0.170 52.940 53.050 0.100 0.000 0.946 106 N CB 0.491 39.042 38.487 0.106 0.000 1.227 106 N HN 0.509 nan 8.380 nan 0.000 0.508 107 R N 1.035 121.569 120.500 0.057 0.000 2.388 107 R HA 0.076 4.416 4.340 -0.000 0.000 0.247 107 R C 0.479 176.801 176.300 0.036 0.000 0.931 107 R CA 0.023 56.146 56.100 0.039 0.000 1.082 107 R CB -0.099 30.217 30.300 0.028 0.000 1.135 107 R HN 0.580 nan 8.270 nan 0.000 0.525 108 T N -2.575 112.004 114.554 0.043 0.000 2.849 108 T HA 0.191 4.541 4.350 -0.000 0.000 0.276 108 T C 0.659 175.379 174.700 0.035 0.000 0.971 108 T CA -0.622 61.500 62.100 0.037 0.000 0.949 108 T CB 1.657 70.550 68.868 0.041 0.000 1.093 108 T HN -0.132 nan 8.240 nan 0.000 0.545 109 D N 0.195 120.613 120.400 0.030 0.000 2.349 109 D HA 0.336 4.976 4.640 -0.000 0.000 0.214 109 D C 0.500 176.818 176.300 0.029 0.000 1.063 109 D CA 0.055 54.071 54.000 0.027 0.000 0.847 109 D CB 0.384 41.197 40.800 0.021 0.000 0.933 109 D HN 0.729 nan 8.370 nan 0.000 0.513 110 A N 1.517 124.357 122.820 0.033 0.000 2.325 110 A HA 0.601 4.921 4.320 -0.000 0.000 0.333 110 A C -2.525 175.084 177.584 0.041 0.000 1.155 110 A CA -1.452 50.605 52.037 0.033 0.000 0.814 110 A CB 1.059 20.078 19.000 0.032 0.000 1.206 110 A HN -0.194 nan 8.150 nan 0.000 0.482 111 P HA 0.357 nan 4.420 nan 0.000 0.268 111 P C -0.521 176.812 177.300 0.055 0.000 1.208 111 P CA 0.289 63.416 63.100 0.046 0.000 0.777 111 P CB 0.792 32.513 31.700 0.034 0.000 0.875 112 A N 1.562 124.427 122.820 0.074 0.000 2.435 112 A HA 0.773 5.093 4.320 -0.000 0.000 0.304 112 A C -0.775 176.871 177.584 0.103 0.000 1.064 112 A CA -0.338 51.754 52.037 0.091 0.000 0.727 112 A CB 1.223 20.292 19.000 0.114 0.000 1.284 112 A HN 0.426 nan 8.150 nan 0.000 0.415 113 T N 1.433 116.043 114.554 0.092 0.000 2.900 113 T HA 0.737 5.087 4.350 -0.000 0.000 0.295 113 T C -0.975 173.794 174.700 0.115 0.000 1.044 113 T CA -0.164 61.965 62.100 0.048 0.000 0.995 113 T CB 0.976 69.835 68.868 -0.014 0.000 1.072 113 T HN 0.950 nan 8.240 nan 0.000 0.473 114 F N 0.714 120.618 119.950 -0.076 0.000 2.599 114 F HA 0.852 5.379 4.527 -0.001 0.000 0.311 114 F C -1.668 174.088 175.800 -0.073 0.000 1.076 114 F CA -1.738 56.188 58.000 -0.123 0.000 0.937 114 F CB 0.894 39.720 39.000 -0.291 0.000 1.282 114 F HN 0.407 nan 8.300 nan 0.000 0.460 115 L N 3.198 124.472 121.223 0.086 0.000 2.275 115 L HA 0.743 5.083 4.340 -0.000 0.000 0.288 115 L C -1.062 175.930 176.870 0.204 0.000 1.046 115 L CA -0.635 54.243 54.840 0.063 0.000 0.805 115 L CB 1.384 43.504 42.059 0.101 0.000 1.193 115 L HN 0.760 nan 8.230 nan 0.000 0.426 116 V N 6.533 126.547 119.914 0.166 0.000 2.448 116 V HA 0.643 4.762 4.120 -0.000 0.000 0.295 116 V C -0.939 175.283 176.094 0.213 0.000 1.025 116 V CA -0.429 62.029 62.300 0.263 0.000 0.859 116 V CB 2.106 34.151 31.823 0.371 0.000 0.988 116 V HN 0.528 nan 8.190 nan 0.000 0.431 117 V N 5.881 125.939 119.914 0.240 0.000 2.513 117 V HA 0.912 5.032 4.120 -0.000 0.000 0.299 117 V C 0.537 176.728 176.094 0.161 0.000 1.035 117 V CA 0.056 62.464 62.300 0.179 0.000 0.889 117 V CB 1.540 33.398 31.823 0.059 0.000 0.988 117 V HN 1.073 nan 8.190 nan 0.000 0.440 118 G N 1.604 110.498 108.800 0.158 0.000 2.701 118 G HA2 0.550 4.510 3.960 -0.000 0.000 0.300 118 G HA3 0.550 4.510 3.960 -0.000 0.000 0.300 118 G C -0.544 174.438 174.900 0.137 0.000 1.410 118 G CA -0.508 44.653 45.100 0.101 0.000 1.014 118 G HN 0.568 nan 8.290 nan 0.000 0.509 119 T N 2.717 117.329 114.554 0.096 0.000 2.940 119 T HA 0.188 4.538 4.350 -0.000 0.000 0.309 119 T C 0.411 175.176 174.700 0.108 0.000 1.056 119 T CA -0.003 62.177 62.100 0.132 0.000 1.137 119 T CB 0.535 69.456 68.868 0.088 0.000 0.976 119 T HN 0.305 nan 8.240 nan 0.000 0.547 120 R N 2.862 123.430 120.500 0.112 0.000 2.254 120 R HA 0.441 4.781 4.340 -0.000 0.000 0.318 120 R C 0.444 176.779 176.300 0.059 0.000 1.031 120 R CA -0.380 55.761 56.100 0.068 0.000 0.905 120 R CB 0.833 31.158 30.300 0.041 0.000 1.050 120 R HN 0.878 nan 8.270 nan 0.000 0.456 121 T N -1.090 113.496 114.554 0.053 0.000 2.906 121 T HA 0.402 4.752 4.350 -0.000 0.000 0.295 121 T C -1.542 173.181 174.700 0.038 0.000 1.061 121 T CA -1.521 60.608 62.100 0.047 0.000 1.000 121 T CB 2.208 71.109 68.868 0.055 0.000 1.103 121 T HN 0.230 nan 8.240 nan 0.000 0.486 122 P HA 0.047 nan 4.420 nan 0.000 0.217 122 P C 0.723 178.038 177.300 0.024 0.000 1.150 122 P CA 1.113 64.228 63.100 0.025 0.000 0.832 122 P CB -0.210 31.503 31.700 0.021 0.000 0.787 123 T N -3.176 111.394 114.554 0.026 0.000 2.916 123 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 123 T C -1.132 173.583 174.700 0.024 0.000 1.055 123 T CA -0.656 61.456 62.100 0.019 0.000 1.009 123 T CB 3.133 72.010 68.868 0.013 0.000 1.118 123 T HN -0.069 nan 8.240 nan 0.000 0.497 124 E N 0.052 120.255 120.200 0.005 0.000 2.372 124 E HA 0.600 4.950 4.350 -0.000 0.000 0.279 124 E C -1.659 174.893 176.600 -0.079 0.000 0.946 124 E CA -0.485 55.916 56.400 0.002 0.000 0.769 124 E CB 2.314 32.042 29.700 0.047 0.000 1.230 124 E HN 0.788 nan 8.360 nan 0.000 0.442 125 T N 1.700 116.178 114.554 -0.125 0.000 2.848 125 T HA 0.836 5.186 4.350 -0.000 0.000 0.285 125 T C -1.128 173.302 174.700 -0.450 0.000 0.995 125 T CA -0.417 61.499 62.100 -0.306 0.000 0.970 125 T CB 1.435 70.111 68.868 -0.319 0.000 0.976 125 T HN 0.570 nan 8.240 nan 0.000 0.441 126 A N 2.939 125.376 122.820 -0.639 0.000 2.343 126 A HA 0.779 5.098 4.320 -0.000 0.000 0.316 126 A C -1.474 175.499 177.584 -1.017 0.000 1.104 126 A CA -0.677 50.876 52.037 -0.806 0.000 0.768 126 A CB 0.641 19.151 19.000 -0.816 0.000 1.213 126 A HN 0.786 nan 8.150 nan 0.000 0.456 127 Y N 0.673 120.468 120.300 -0.842 0.000 2.323 127 Y HA 0.473 5.023 4.550 -0.001 0.000 0.331 127 Y C -0.532 174.973 175.900 -0.658 0.000 1.092 127 Y CA 0.003 57.715 58.100 -0.646 0.000 1.150 127 Y CB 1.090 39.154 38.460 -0.660 0.000 1.200 127 Y HN 0.601 nan 8.280 nan 0.000 0.472 128 Y N 0.717 121.055 120.300 0.064 0.000 2.326 128 Y HA 0.177 4.727 4.550 -0.000 0.000 0.337 128 Y C 1.244 177.204 175.900 0.101 0.000 1.023 128 Y CA -0.096 58.050 58.100 0.076 0.000 1.143 128 Y CB 1.588 40.080 38.460 0.053 0.000 1.183 128 Y HN 0.665 nan 8.280 nan 0.000 0.485 129 S N 0.879 116.698 115.700 0.199 0.000 2.414 129 S HA -0.044 4.426 4.470 -0.000 0.000 0.227 129 S C 0.049 174.715 174.600 0.110 0.000 1.022 129 S CA 0.613 58.901 58.200 0.148 0.000 0.958 129 S CB -0.037 63.224 63.200 0.101 0.000 0.797 129 S HN 0.646 nan 8.310 nan 0.000 0.493 136 K N 4.444 124.698 120.400 -0.243 0.000 2.270 136 K HA 0.674 4.994 4.320 -0.000 0.000 0.255 136 K C -0.991 175.551 176.600 -0.098 0.000 0.936 136 K CA -0.641 55.548 56.287 -0.164 0.000 0.809 136 K CB 2.415 34.850 32.500 -0.110 0.000 1.131 136 K HN 0.772 nan 8.250 nan 0.000 0.427 137 Q N 2.112 121.872 119.800 -0.066 0.000 2.413 137 Q HA 0.266 4.606 4.340 -0.000 0.000 0.276 137 Q C -1.539 174.466 176.000 0.009 0.000 1.099 137 Q CA -0.525 55.281 55.803 0.004 0.000 0.814 137 Q CB 1.749 30.485 28.738 -0.002 0.000 1.379 137 Q HN 0.772 nan 8.270 nan 0.000 0.436 138 D N 0.693 121.112 120.400 0.032 0.000 3.103 138 D HA 0.313 4.953 4.640 -0.000 0.000 0.337 138 D C -0.010 176.310 176.300 0.033 0.000 1.356 138 D CA 0.041 54.055 54.000 0.024 0.000 0.951 138 D CB -0.135 40.671 40.800 0.009 0.000 1.438 138 D HN 0.494 nan 8.370 nan 0.000 0.562 139 A N 0.156 122.989 122.820 0.022 0.000 1.877 139 A HA -0.088 4.232 4.320 -0.000 0.000 0.216 139 A C 2.152 179.746 177.584 0.017 0.000 1.186 139 A CA 3.350 55.399 52.037 0.020 0.000 0.620 139 A CB -1.407 17.601 19.000 0.012 0.000 0.822 139 A HN 0.785 nan 8.150 nan 0.000 0.443 140 S N -1.393 114.310 115.700 0.005 0.000 2.374 140 S HA 0.292 4.762 4.470 -0.000 0.000 0.227 140 S C 1.170 175.758 174.600 -0.020 0.000 1.037 140 S CA 1.939 60.133 58.200 -0.010 0.000 1.024 140 S CB -0.597 62.592 63.200 -0.019 0.000 0.861 140 S HN 1.979 nan 8.310 nan 0.000 0.456 141 G N -0.007 108.791 108.800 -0.003 0.000 2.356 141 G HA2 0.371 4.330 3.960 -0.000 0.000 0.266 141 G HA3 0.371 4.330 3.960 -0.000 0.000 0.266 141 G C -1.126 173.804 174.900 0.051 0.000 1.312 141 G CA -0.504 44.594 45.100 -0.003 0.000 0.922 141 G HN 0.960 nan 8.290 nan 0.000 0.480 142 F N -1.131 118.789 119.950 -0.050 0.000 2.611 142 F HA 0.966 5.493 4.527 -0.000 0.000 0.324 142 F C -0.081 175.667 175.800 -0.087 0.000 1.061 142 F CA -1.278 56.660 58.000 -0.103 0.000 0.954 142 F CB 2.088 40.999 39.000 -0.149 0.000 1.301 142 F HN 1.377 nan 8.300 nan 0.000 0.482 143 A N 2.010 124.833 122.820 0.005 0.000 2.442 143 A HA 0.678 4.998 4.320 -0.000 0.000 0.284 143 A C -1.945 175.615 177.584 -0.039 0.000 1.058 143 A CA -0.461 51.566 52.037 -0.017 0.000 0.738 143 A CB 0.198 19.173 19.000 -0.042 0.000 1.242 143 A HN 0.648 nan 8.150 nan 0.000 0.421 144 F N 2.222 122.253 119.950 0.134 0.000 2.420 144 F HA 0.584 5.111 4.527 -0.001 0.000 0.352 144 F C 1.302 177.135 175.800 0.054 0.000 1.108 144 F CA 0.865 58.928 58.000 0.105 0.000 1.162 144 F CB 1.950 41.013 39.000 0.105 0.000 1.118 144 F HN 0.683 nan 8.300 nan 0.000 0.510 145 T N 0.733 115.405 114.554 0.197 0.000 2.778 145 T HA 0.590 4.940 4.350 -0.000 0.000 0.293 145 T C -0.237 174.538 174.700 0.126 0.000 1.144 145 T CA -1.376 60.799 62.100 0.125 0.000 1.010 145 T CB 1.363 70.275 68.868 0.073 0.000 1.325 145 T HN 0.487 nan 8.240 nan 0.000 0.515 146 R N 0.372 120.929 120.500 0.094 0.000 2.726 146 R HA 0.336 4.676 4.340 -0.000 0.000 0.272 146 R C 1.226 177.592 176.300 0.109 0.000 1.097 146 R CA -0.575 55.583 56.100 0.096 0.000 1.198 146 R CB 0.370 30.711 30.300 0.069 0.000 1.114 146 R HN 0.678 nan 8.270 nan 0.000 0.550 147 K N 0.877 121.355 120.400 0.131 0.000 2.362 147 K HA -0.120 4.200 4.320 -0.000 0.000 0.200 147 K C 0.788 177.467 176.600 0.132 0.000 1.046 147 K CA 1.336 57.726 56.287 0.172 0.000 0.952 147 K CB 0.017 32.635 32.500 0.196 0.000 0.753 147 K HN 0.570 nan 8.250 nan 0.000 0.466 148 D N -0.824 119.629 120.400 0.089 0.000 2.325 148 D HA 0.033 4.673 4.640 -0.000 0.000 0.225 148 D C 1.086 177.420 176.300 0.057 0.000 1.096 148 D CA 0.572 54.612 54.000 0.067 0.000 0.844 148 D CB 0.188 41.019 40.800 0.050 0.000 0.925 148 D HN 0.200 nan 8.370 nan 0.000 0.513 149 G N 0.449 109.286 108.800 0.061 0.000 2.212 149 G HA2 -0.332 3.628 3.960 -0.000 0.000 0.266 149 G HA3 -0.332 3.628 3.960 -0.000 0.000 0.266 149 G C 0.523 175.446 174.900 0.039 0.000 0.978 149 G CA 0.674 45.800 45.100 0.044 0.000 0.632 149 G HN 0.812 nan 8.290 nan 0.000 0.537 150 S N 0.661 116.385 115.700 0.041 0.000 2.600 150 S HA 0.620 5.089 4.470 -0.000 0.000 0.265 150 S C -2.156 172.468 174.600 0.040 0.000 1.325 150 S CA -1.066 57.155 58.200 0.034 0.000 1.002 150 S CB 1.645 64.863 63.200 0.030 0.000 0.921 150 S HN 0.191 nan 8.310 nan 0.000 0.554 151 P HA 0.234 nan 4.420 nan 0.000 0.271 151 P C -0.545 176.777 177.300 0.036 0.000 1.216 151 P CA -0.396 62.726 63.100 0.037 0.000 0.776 151 P CB 0.237 31.952 31.700 0.025 0.000 0.881 152 L N 1.728 122.977 121.223 0.043 0.000 2.485 152 L HA 0.163 4.503 4.340 -0.000 0.000 0.275 152 L C 1.390 178.268 176.870 0.014 0.000 1.207 152 L CA 0.412 55.270 54.840 0.030 0.000 0.855 152 L CB -0.133 41.943 42.059 0.028 0.000 1.114 152 L HN 0.466 nan 8.230 nan 0.000 0.485 153 T N -0.701 113.856 114.554 0.006 0.000 2.936 153 T HA 0.521 4.871 4.350 -0.000 0.000 0.282 153 T C 1.049 175.744 174.700 -0.008 0.000 1.003 153 T CA -0.281 61.820 62.100 0.001 0.000 1.005 153 T CB 1.694 70.563 68.868 0.002 0.000 1.097 153 T HN 0.601 nan 8.240 nan 0.000 0.532 154 A N 0.909 123.725 122.820 -0.008 0.000 1.917 154 A HA -0.111 4.209 4.320 -0.000 0.000 0.219 154 A C 1.941 179.516 177.584 -0.016 0.000 1.182 154 A CA 2.047 54.077 52.037 -0.012 0.000 0.633 154 A CB -1.293 17.701 19.000 -0.009 0.000 0.819 154 A HN 0.907 nan 8.150 nan 0.000 0.448 155 D N -0.802 119.591 120.400 -0.012 0.000 2.182 155 D HA -0.136 4.504 4.640 -0.000 0.000 0.201 155 D C 2.227 178.514 176.300 -0.020 0.000 0.986 155 D CA 1.412 55.403 54.000 -0.014 0.000 0.847 155 D CB -0.176 40.619 40.800 -0.009 0.000 0.942 155 D HN 0.661 nan 8.370 nan 0.000 0.467 156 Q N -0.740 119.046 119.800 -0.022 0.000 2.134 156 Q HA 0.098 4.438 4.340 -0.000 0.000 0.195 156 Q C 1.901 177.870 176.000 -0.052 0.000 0.958 156 Q CA 0.740 56.523 55.803 -0.033 0.000 0.840 156 Q CB 0.406 29.129 28.738 -0.026 0.000 0.918 156 Q HN 0.427 nan 8.270 nan 0.000 0.467 157 I N -4.347 116.194 120.570 -0.049 0.000 4.147 157 I HA 0.506 4.675 4.170 -0.000 0.000 0.329 157 I C 0.512 176.600 176.117 -0.049 0.000 1.424 157 I CA -0.100 61.161 61.300 -0.064 0.000 1.127 157 I CB 0.798 38.753 38.000 -0.075 0.000 1.128 157 I HN 0.127 nan 8.210 nan 0.000 0.417 158 G N 0.000 108.778 108.800 -0.036 0.000 5.446 158 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 158 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 158 G CA 0.000 45.083 45.100 -0.028 0.000 0.502 158 G HN 0.000 nan 8.290 nan 0.000 0.925