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 2v49_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKALAST RNGRDSQAKR LGVKRYEGQV VRAGNILVRQ RGTRFKPGKN DATA SEQUENCE VGMGRDFTLF ALVDGVVEFQ DRGRLGRYVH VRPLA 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 0.000 176.300 176.300 0.000 0.000 1.140 1 M CA 0.000 55.300 55.300 0.000 0.000 0.988 1 M CB 0.000 32.600 32.600 0.000 0.000 1.302 2 A N -0.887 121.933 122.820 0.000 0.000 1.452 2 A HA 0.078 4.398 4.320 0.000 0.000 0.309 2 A C 1.729 179.313 177.584 0.000 0.000 2.021 2 A CA 3.202 55.239 52.037 0.000 0.000 1.085 2 A CB -2.830 16.170 19.000 0.000 0.000 1.466 2 A HN 2.893 nan 8.150 nan 0.000 0.717 3 H N -1.084 117.986 119.070 0.000 0.000 2.408 3 H HA 0.933 5.489 4.556 0.000 0.000 0.345 3 H C 0.954 176.283 175.328 0.000 0.000 1.547 3 H CA 1.793 57.841 56.048 0.000 0.000 1.447 3 H CB 0.056 29.819 29.762 0.000 0.000 1.686 3 H HN 2.170 nan 8.280 nan 0.000 0.625 4 K N -1.719 118.681 120.400 0.000 0.000 2.797 4 K HA 0.749 5.069 4.320 0.000 0.000 0.296 4 K C 0.262 176.863 176.600 0.000 0.000 2.593 4 K CA 1.623 57.910 56.287 0.000 0.000 1.373 4 K CB -0.662 31.838 32.500 0.000 0.000 3.057 4 K HN 1.888 nan 8.250 nan 0.000 0.527 5 K N -0.459 119.942 120.400 0.000 0.000 2.580 5 K HA 0.834 5.154 4.320 0.000 0.000 0.258 5 K C -0.833 175.768 176.600 0.001 0.000 0.936 5 K CA 0.045 56.333 56.287 0.001 0.000 0.852 5 K CB 0.662 33.163 32.500 0.001 0.000 1.329 5 K HN 2.148 nan 8.250 nan 0.000 0.430 6 A N -0.551 122.270 122.820 0.001 0.000 2.602 6 A HA 1.237 5.557 4.320 0.000 0.000 0.290 6 A C -0.787 176.797 177.584 0.001 0.000 1.114 6 A CA 0.064 52.101 52.037 0.001 0.000 0.683 6 A CB 0.393 19.393 19.000 0.001 0.000 1.281 6 A HN 2.686 nan 8.150 nan 0.000 0.416 7 L N -2.324 118.900 121.223 0.001 0.000 3.172 7 L HA 0.995 5.335 4.340 0.000 0.000 0.278 7 L C -0.151 176.719 176.870 0.001 0.000 0.979 7 L CA 0.209 55.050 54.840 0.001 0.000 1.017 7 L CB 0.091 42.150 42.059 0.001 0.000 1.540 7 L HN 2.848 nan 8.230 nan 0.000 0.392 8 A N -0.703 122.117 122.820 0.001 0.000 4.208 8 A HA 1.182 5.502 4.320 0.000 0.000 0.243 8 A C 0.397 177.982 177.584 0.001 0.000 0.946 8 A CA 0.352 52.390 52.037 0.001 0.000 0.652 8 A CB 0.248 19.249 19.000 0.001 0.000 1.617 8 A HN 2.935 nan 8.150 nan 0.000 0.824 9 S N 0.210 115.911 115.700 0.001 0.000 2.594 9 S HA 0.649 5.119 4.470 0.000 0.000 0.322 9 S C -0.246 174.355 174.600 0.002 0.000 1.085 9 S CA -0.278 57.923 58.200 0.001 0.000 1.116 9 S CB 0.181 63.382 63.200 0.001 0.000 0.979 9 S HN 0.730 nan 8.310 nan 0.000 0.465 10 T N 1.798 116.353 114.554 0.002 0.000 2.895 10 T HA 0.778 5.128 4.350 0.000 0.000 0.283 10 T C 0.288 174.989 174.700 0.002 0.000 1.014 10 T CA -0.649 61.452 62.100 0.002 0.000 1.037 10 T CB 1.226 70.095 68.868 0.002 0.000 1.006 10 T HN 0.641 nan 8.240 nan 0.000 0.468 11 R N 1.503 122.004 120.500 0.002 0.000 2.502 11 R HA 0.137 4.477 4.340 0.000 0.000 0.178 11 R C -0.892 175.409 176.300 0.003 0.000 1.235 11 R CA -0.129 55.973 56.100 0.002 0.000 1.159 11 R CB -0.478 29.823 30.300 0.002 0.000 1.385 11 R HN 0.535 nan 8.270 nan 0.000 0.767 12 N N -0.834 117.868 118.700 0.003 0.000 1.986 12 N HA 0.057 4.797 4.740 0.000 0.000 0.227 12 N C 0.388 175.900 175.510 0.003 0.000 1.387 12 N CA 0.359 53.411 53.050 0.003 0.000 0.810 12 N CB 1.484 39.973 38.487 0.003 0.000 1.140 12 N HN 0.343 nan 8.380 nan 0.000 0.504 13 G N 1.494 110.296 108.800 0.003 0.000 2.789 13 G HA2 0.198 4.158 3.960 0.000 0.000 0.281 13 G HA3 0.198 4.158 3.960 0.000 0.000 0.281 13 G C 0.064 174.966 174.900 0.003 0.000 0.708 13 G CA 0.220 45.322 45.100 0.003 0.000 2.067 13 G HN 0.037 nan 8.290 nan 0.000 0.554 14 R N 0.631 121.133 120.500 0.004 0.000 2.604 14 R HA 0.466 4.806 4.340 0.000 0.000 0.270 14 R C -2.157 174.146 176.300 0.005 0.000 1.052 14 R CA -0.889 55.214 56.100 0.004 0.000 0.902 14 R CB 2.461 32.763 30.300 0.004 0.000 1.233 14 R HN 0.415 nan 8.270 nan 0.000 0.455 15 D N 0.367 120.770 120.400 0.005 0.000 2.301 15 D HA 0.039 4.679 4.640 0.000 0.000 0.187 15 D C -1.438 174.866 176.300 0.007 0.000 1.264 15 D CA -0.177 53.827 54.000 0.006 0.000 0.849 15 D CB 1.471 42.274 40.800 0.006 0.000 1.828 15 D HN 0.328 nan 8.370 nan 0.000 0.526 16 S N 3.580 119.285 115.700 0.008 0.000 2.457 16 S HA 0.118 4.588 4.470 0.000 0.000 0.294 16 S C 0.347 174.953 174.600 0.009 0.000 1.201 16 S CA -0.466 57.739 58.200 0.009 0.000 1.112 16 S CB 0.128 63.334 63.200 0.010 0.000 1.018 16 S HN 0.478 nan 8.310 nan 0.000 0.511 17 Q N 2.220 122.025 119.800 0.008 0.000 2.542 17 Q HA 0.007 4.347 4.340 0.000 0.000 0.381 17 Q C 0.223 176.229 176.000 0.009 0.000 1.243 17 Q CA 0.157 55.965 55.803 0.008 0.000 1.098 17 Q CB 0.151 28.893 28.738 0.007 0.000 1.200 17 Q HN 0.640 nan 8.270 nan 0.000 0.444 18 A N 2.565 125.391 122.820 0.009 0.000 2.565 18 A HA 0.020 4.340 4.320 0.000 0.000 0.237 18 A C 0.401 177.992 177.584 0.011 0.000 1.053 18 A CA -0.045 51.998 52.037 0.011 0.000 0.755 18 A CB 0.275 19.281 19.000 0.010 0.000 0.980 18 A HN 0.750 nan 8.150 nan 0.000 0.506 19 K N 1.981 122.389 120.400 0.013 0.000 2.355 19 K HA 0.037 4.357 4.320 0.000 0.000 0.198 19 K C -0.047 176.561 176.600 0.014 0.000 1.039 19 K CA -0.077 56.218 56.287 0.014 0.000 1.075 19 K CB 0.153 32.664 32.500 0.019 0.000 0.870 19 K HN 0.881 nan 8.250 nan 0.000 0.540 20 R N 1.839 122.348 120.500 0.014 0.000 2.485 20 R HA -0.196 4.144 4.340 0.000 0.000 0.271 20 R C -0.301 176.007 176.300 0.012 0.000 0.970 20 R CA 0.556 56.664 56.100 0.014 0.000 0.849 20 R CB -2.925 27.382 30.300 0.013 0.000 2.213 20 R HN 0.195 nan 8.270 nan 0.000 0.527 21 L N 0.478 121.709 121.223 0.014 0.000 2.902 21 L HA 0.820 5.160 4.340 0.000 0.000 0.229 21 L C 1.614 178.484 176.870 -0.000 0.000 1.324 21 L CA -0.447 54.398 54.840 0.008 0.000 1.230 21 L CB 0.558 42.626 42.059 0.015 0.000 2.134 21 L HN 0.851 nan 8.230 nan 0.000 0.567 22 G N -0.718 108.071 108.800 -0.019 0.000 2.378 22 G HA2 -0.088 3.872 3.960 0.000 0.000 0.198 22 G HA3 -0.088 3.872 3.960 0.000 0.000 0.198 22 G C -1.216 173.603 174.900 -0.136 0.000 1.223 22 G CA -0.501 44.572 45.100 -0.045 0.000 1.088 22 G HN 0.409 nan 8.290 nan 0.000 0.530 23 V N 1.352 121.133 119.914 -0.222 0.000 2.966 23 V HA 0.696 4.816 4.120 0.000 0.000 0.317 23 V C 0.720 176.547 176.094 -0.444 0.000 1.070 23 V CA -0.138 61.924 62.300 -0.397 0.000 1.008 23 V CB 1.756 33.222 31.823 -0.595 0.000 1.070 23 V HN 0.787 nan 8.190 nan 0.000 0.457 24 K N 1.015 121.185 120.400 -0.384 0.000 2.424 24 K HA 0.308 4.628 4.320 0.000 0.000 0.198 24 K C 0.394 176.829 176.600 -0.275 0.000 1.190 24 K CA 0.086 56.216 56.287 -0.261 0.000 0.935 24 K CB 0.375 32.799 32.500 -0.127 0.000 1.087 24 K HN 0.306 nan 8.250 nan 0.000 0.524 25 R N 0.704 121.032 120.500 -0.287 0.000 2.320 25 R HA 0.331 4.671 4.340 0.000 0.000 0.319 25 R C -1.068 175.163 176.300 -0.116 0.000 0.969 25 R CA -0.378 55.633 56.100 -0.149 0.000 0.857 25 R CB 0.305 30.556 30.300 -0.080 0.000 1.160 25 R HN -0.046 nan 8.270 nan 0.000 0.491 26 Y N 0.379 120.776 120.300 0.161 0.000 2.326 26 Y HA 0.163 4.713 4.550 -0.000 0.000 0.324 26 Y C 0.987 177.110 175.900 0.372 0.000 1.291 26 Y CA -0.561 57.713 58.100 0.290 0.000 1.348 26 Y CB 0.673 39.189 38.460 0.093 0.000 1.294 26 Y HN 0.447 nan 8.280 nan 0.000 0.525 27 E N 1.020 121.725 120.200 0.842 0.000 2.729 27 E HA 0.117 4.467 4.350 0.000 0.000 0.246 27 E C 0.480 177.244 176.600 0.274 0.000 0.984 27 E CA 1.123 57.865 56.400 0.569 0.000 0.951 27 E CB -0.396 29.631 29.700 0.544 0.000 0.914 27 E HN 0.885 nan 8.360 nan 0.000 0.509 28 G N 3.757 112.672 108.800 0.191 0.000 2.173 28 G HA2 -0.231 3.729 3.960 0.000 0.000 0.174 28 G HA3 -0.231 3.729 3.960 0.000 0.000 0.174 28 G C -0.318 174.643 174.900 0.102 0.000 1.025 28 G CA -0.108 45.066 45.100 0.125 0.000 0.706 28 G HN 0.536 nan 8.290 nan 0.000 0.499 29 Q N -0.593 119.266 119.800 0.098 0.000 2.342 29 Q HA 0.598 4.938 4.340 0.000 0.000 0.267 29 Q C 0.067 176.096 176.000 0.048 0.000 1.038 29 Q CA -1.066 54.782 55.803 0.075 0.000 0.832 29 Q CB 2.949 31.737 28.738 0.084 0.000 1.323 29 Q HN 0.167 nan 8.270 nan 0.000 0.448 30 V N 3.227 123.165 119.914 0.040 0.000 2.381 30 V HA 0.092 4.212 4.120 0.000 0.000 0.257 30 V C 0.251 176.359 176.094 0.024 0.000 1.057 30 V CA -0.306 62.012 62.300 0.030 0.000 1.013 30 V CB -0.318 31.521 31.823 0.027 0.000 1.069 30 V HN 0.541 nan 8.190 nan 0.000 0.484 31 V N 3.725 123.651 119.914 0.019 0.000 2.716 31 V HA 0.664 4.784 4.120 0.000 0.000 0.304 31 V C 0.377 176.482 176.094 0.018 0.000 1.053 31 V CA -0.892 61.417 62.300 0.015 0.000 0.984 31 V CB 1.573 33.400 31.823 0.006 0.000 1.021 31 V HN 0.714 nan 8.190 nan 0.000 0.467 32 R N 2.074 122.586 120.500 0.019 0.000 2.722 32 R HA 0.788 5.128 4.340 0.000 0.000 0.210 32 R C -0.051 176.267 176.300 0.030 0.000 1.453 32 R CA -0.317 55.795 56.100 0.020 0.000 0.964 32 R CB 0.585 30.893 30.300 0.014 0.000 2.311 32 R HN 0.914 nan 8.270 nan 0.000 0.517 33 A N 0.297 123.133 122.820 0.027 0.000 2.294 33 A HA 0.489 4.809 4.320 0.000 0.000 0.316 33 A C 0.522 178.127 177.584 0.036 0.000 1.359 33 A CA 0.292 52.353 52.037 0.039 0.000 0.956 33 A CB -0.010 19.006 19.000 0.027 0.000 1.155 33 A HN 0.823 nan 8.150 nan 0.000 0.544 34 G N 2.167 111.015 108.800 0.079 0.000 2.179 34 G HA2 -0.204 3.756 3.960 0.000 0.000 0.220 34 G HA3 -0.204 3.756 3.960 0.000 0.000 0.220 34 G C 0.003 174.922 174.900 0.032 0.000 0.990 34 G CA -0.181 44.943 45.100 0.040 0.000 0.646 34 G HN 0.676 nan 8.290 nan 0.000 0.517 35 N N 1.315 120.052 118.700 0.061 0.000 2.452 35 N HA 0.326 5.066 4.740 0.000 0.000 0.266 35 N C 1.127 176.688 175.510 0.085 0.000 1.209 35 N CA 0.423 53.496 53.050 0.040 0.000 0.929 35 N CB 0.703 39.203 38.487 0.023 0.000 1.063 35 N HN 0.789 nan 8.380 nan 0.000 0.472 36 I N -0.157 120.449 120.570 0.061 0.000 2.588 36 I HA 0.070 4.240 4.170 0.000 0.000 0.283 36 I C 0.589 176.717 176.117 0.019 0.000 1.119 36 I CA -0.181 61.181 61.300 0.103 0.000 1.419 36 I CB 0.555 38.590 38.000 0.058 0.000 1.394 36 I HN 0.367 nan 8.210 nan 0.000 0.562 37 L N 6.032 127.251 121.223 -0.007 0.000 2.575 37 L HA 0.367 4.707 4.340 0.000 0.000 0.228 37 L C -0.051 176.720 176.870 -0.166 0.000 1.075 37 L CA 0.128 54.897 54.840 -0.118 0.000 0.867 37 L CB 0.310 42.265 42.059 -0.173 0.000 1.097 37 L HN 0.586 nan 8.230 nan 0.000 0.485 38 V N -1.064 118.786 119.914 -0.106 0.000 3.120 38 V HA 0.546 4.666 4.120 0.000 0.000 0.303 38 V C -1.017 175.055 176.094 -0.036 0.000 1.238 38 V CA -0.892 61.332 62.300 -0.126 0.000 1.008 38 V CB 2.377 34.083 31.823 -0.195 0.000 1.064 38 V HN -0.018 nan 8.190 nan 0.000 0.434 39 R N 3.000 123.475 120.500 -0.040 0.000 2.476 39 R HA 0.665 5.005 4.340 0.000 0.000 0.305 39 R C -1.169 175.144 176.300 0.021 0.000 0.965 39 R CA -0.440 55.669 56.100 0.016 0.000 0.867 39 R CB 2.157 32.461 30.300 0.007 0.000 1.176 39 R HN 1.042 nan 8.270 nan 0.000 0.447 40 Q N 1.484 121.327 119.800 0.071 0.000 2.295 40 Q HA 0.450 4.790 4.340 0.000 0.000 0.268 40 Q C -0.044 176.015 176.000 0.098 0.000 1.010 40 Q CA -1.037 54.794 55.803 0.046 0.000 0.856 40 Q CB 1.738 30.476 28.738 0.000 0.000 1.349 40 Q HN 0.128 nan 8.270 nan 0.000 0.412 41 R N 1.134 121.674 120.500 0.067 0.000 2.148 41 R HA 0.145 4.485 4.340 0.000 0.000 0.223 41 R C 0.728 177.083 176.300 0.092 0.000 1.088 41 R CA 1.244 57.429 56.100 0.142 0.000 0.985 41 R CB -0.334 30.018 30.300 0.086 0.000 0.880 41 R HN 0.715 nan 8.270 nan 0.000 0.451 42 G N -1.024 107.632 108.800 -0.241 0.000 2.644 42 G HA2 0.208 4.168 3.960 0.000 0.000 0.307 42 G HA3 0.208 4.168 3.960 0.000 0.000 0.307 42 G C -0.765 173.394 174.900 -1.234 0.000 1.250 42 G CA -0.395 44.333 45.100 -0.620 0.000 0.996 42 G HN -0.017 nan 8.290 nan 0.000 0.489 43 T N 0.716 114.501 114.554 -1.282 0.000 3.843 43 T HA 0.140 4.490 4.350 0.000 0.000 0.227 43 T C 1.833 176.319 174.700 -0.356 0.000 1.043 43 T CA -0.373 61.215 62.100 -0.855 0.000 1.012 43 T CB -0.606 68.007 68.868 -0.425 0.000 1.279 43 T HN 0.383 nan 8.240 nan 0.000 0.730 44 R N 1.061 121.416 120.500 -0.242 0.000 2.097 44 R HA -0.021 4.319 4.340 0.000 0.000 0.236 44 R C 0.283 176.502 176.300 -0.136 0.000 1.135 44 R CA 1.240 57.280 56.100 -0.099 0.000 0.934 44 R CB -0.469 29.896 30.300 0.108 0.000 0.846 44 R HN 0.450 nan 8.270 nan 0.000 0.431 45 F N 0.835 120.695 119.950 -0.151 0.000 2.397 45 F HA 0.340 4.867 4.527 0.000 0.000 0.331 45 F C 0.656 176.317 175.800 -0.231 0.000 1.090 45 F CA -0.497 57.419 58.000 -0.140 0.000 1.065 45 F CB 1.041 40.010 39.000 -0.051 0.000 1.184 45 F HN -0.300 nan 8.300 nan 0.000 0.499 46 K N 3.642 123.897 120.400 -0.242 0.000 2.156 46 K HA 0.404 4.724 4.320 0.000 0.000 0.250 46 K C -2.589 173.831 176.600 -0.299 0.000 0.955 46 K CA -1.918 54.117 56.287 -0.419 0.000 0.855 46 K CB 1.409 33.308 32.500 -1.002 0.000 1.101 46 K HN 0.265 nan 8.250 nan 0.000 0.434 47 P HA -0.014 nan 4.420 nan 0.000 0.268 47 P C -0.495 176.860 177.300 0.092 0.000 1.205 47 P CA 0.084 63.139 63.100 -0.074 0.000 0.771 47 P CB 1.216 32.872 31.700 -0.073 0.000 0.858 48 G N 3.219 112.108 108.800 0.148 0.000 3.310 48 G HA2 0.266 4.226 3.960 0.000 0.000 0.176 48 G HA3 0.266 4.226 3.960 0.000 0.000 0.176 48 G C -0.632 174.461 174.900 0.321 0.000 1.307 48 G CA -0.533 44.889 45.100 0.536 0.000 0.935 48 G HN 0.363 nan 8.290 nan 0.000 0.628 49 K N 1.795 122.386 120.400 0.317 0.000 2.312 49 K HA 0.185 4.505 4.320 0.000 0.000 0.287 49 K C -0.429 176.197 176.600 0.043 0.000 1.062 49 K CA -0.085 56.235 56.287 0.056 0.000 0.934 49 K CB 0.456 32.919 32.500 -0.061 0.000 1.027 49 K HN 0.480 nan 8.250 nan 0.000 0.478 50 N N 0.123 118.828 118.700 0.008 0.000 2.754 50 N HA -0.156 4.584 4.740 0.000 0.000 0.248 50 N C -1.128 174.350 175.510 -0.052 0.000 1.093 50 N CA 0.576 53.622 53.050 -0.007 0.000 0.699 50 N CB -1.447 37.043 38.487 0.006 0.000 1.016 50 N HN 0.156 nan 8.380 nan 0.000 0.552 51 V N -0.329 119.527 119.914 -0.097 0.000 2.483 51 V HA 0.801 4.921 4.120 0.000 0.000 0.297 51 V C 0.928 176.797 176.094 -0.376 0.000 1.027 51 V CA -0.472 61.674 62.300 -0.256 0.000 0.855 51 V CB 2.015 33.720 31.823 -0.197 0.000 0.995 51 V HN 0.318 nan 8.190 nan 0.000 0.424 52 G N 3.708 112.013 108.800 -0.825 0.000 2.471 52 G HA2 0.771 4.731 3.960 0.000 0.000 0.332 52 G HA3 0.771 4.731 3.960 0.000 0.000 0.332 52 G C -0.913 173.432 174.900 -0.924 0.000 1.176 52 G CA -0.643 44.018 45.100 -0.731 0.000 0.949 52 G HN 0.576 nan 8.290 nan 0.000 0.488 53 M N 1.347 120.825 119.600 -0.203 0.000 2.238 53 M HA 0.488 4.968 4.480 0.000 0.000 0.278 53 M C -0.659 175.729 176.300 0.147 0.000 1.040 53 M CA -0.458 54.859 55.300 0.028 0.000 0.969 53 M CB 1.538 34.139 32.600 0.001 0.000 1.694 53 M HN 0.755 nan 8.290 nan 0.000 0.472 54 G N 3.042 111.976 108.800 0.222 0.000 2.471 54 G HA2 0.549 4.509 3.960 0.000 0.000 0.332 54 G HA3 0.549 4.509 3.960 0.000 0.000 0.332 54 G C 0.300 175.185 174.900 -0.024 0.000 1.176 54 G CA -0.622 44.530 45.100 0.087 0.000 0.949 54 G HN 1.004 nan 8.290 nan 0.000 0.488 55 R N -0.045 120.402 120.500 -0.089 0.000 2.310 55 R HA -0.311 4.029 4.340 0.000 0.000 0.188 55 R C 1.443 177.605 176.300 -0.231 0.000 1.034 55 R CA 2.497 58.500 56.100 -0.161 0.000 0.330 55 R CB -0.745 29.500 30.300 -0.090 0.000 0.678 55 R HN 0.715 nan 8.270 nan 0.000 0.243 56 D N 0.945 121.292 120.400 -0.088 0.000 2.644 56 D HA -0.065 4.575 4.640 0.000 0.000 0.252 56 D C -0.045 176.327 176.300 0.120 0.000 1.254 56 D CA 0.093 54.090 54.000 -0.005 0.000 0.884 56 D CB -0.724 40.100 40.800 0.040 0.000 1.034 56 D HN 0.416 nan 8.370 nan 0.000 0.473 57 F N -1.058 118.912 119.950 0.033 0.000 3.087 57 F HA -0.286 4.241 4.527 -0.000 0.000 0.286 57 F C 0.720 176.543 175.800 0.038 0.000 0.810 57 F CA 0.921 58.939 58.000 0.030 0.000 1.024 57 F CB -2.612 36.402 39.000 0.022 0.000 1.278 57 F HN 0.001 nan 8.300 nan 0.000 0.433 58 T N 2.714 117.386 114.554 0.196 0.000 2.871 58 T HA 0.302 4.652 4.350 0.000 0.000 0.296 58 T C 0.560 175.388 174.700 0.213 0.000 0.998 58 T CA 0.072 62.279 62.100 0.179 0.000 1.162 58 T CB 0.343 69.304 68.868 0.155 0.000 0.947 58 T HN 0.116 nan 8.240 nan 0.000 0.536 59 L N 5.416 126.710 121.223 0.118 0.000 2.309 59 L HA 0.767 5.107 4.340 0.000 0.000 0.282 59 L C -0.340 176.555 176.870 0.041 0.000 1.036 59 L CA -0.923 53.903 54.840 -0.022 0.000 0.806 59 L CB 0.931 42.936 42.059 -0.090 0.000 1.220 59 L HN 0.697 nan 8.230 nan 0.000 0.429 60 F N 0.701 120.622 119.950 -0.048 0.000 2.713 60 F HA 0.838 5.365 4.527 0.000 0.000 0.311 60 F C -0.594 175.180 175.800 -0.044 0.000 1.141 60 F CA -1.265 56.703 58.000 -0.053 0.000 0.939 60 F CB 0.952 39.929 39.000 -0.038 0.000 1.325 60 F HN 0.427 nan 8.300 nan 0.000 0.453 61 A N 1.556 124.463 122.820 0.145 0.000 2.322 61 A HA 0.664 4.984 4.320 0.000 0.000 0.269 61 A C 0.093 177.814 177.584 0.228 0.000 1.094 61 A CA -0.572 51.506 52.037 0.068 0.000 0.807 61 A CB 0.582 19.610 19.000 0.048 0.000 1.047 61 A HN 0.987 nan 8.150 nan 0.000 0.487 62 L N 1.136 122.424 121.223 0.110 0.000 2.515 62 L HA 0.205 4.545 4.340 0.000 0.000 0.223 62 L C 0.050 176.976 176.870 0.092 0.000 1.079 62 L CA 0.395 55.326 54.840 0.151 0.000 0.857 62 L CB 0.480 42.593 42.059 0.091 0.000 1.050 62 L HN 0.673 nan 8.230 nan 0.000 0.476 63 V N -4.462 115.488 119.914 0.060 0.000 2.932 63 V HA 0.467 4.587 4.120 0.000 0.000 0.307 63 V C -1.158 174.956 176.094 0.032 0.000 1.147 63 V CA -1.267 61.057 62.300 0.041 0.000 0.951 63 V CB 1.753 33.594 31.823 0.029 0.000 1.031 63 V HN -0.047 nan 8.190 nan 0.000 0.426 64 D N 2.058 122.474 120.400 0.027 0.000 2.563 64 D HA 0.476 5.116 4.640 0.000 0.000 0.229 64 D C 0.711 177.023 176.300 0.020 0.000 1.159 64 D CA 2.299 56.313 54.000 0.022 0.000 0.869 64 D CB 0.622 41.434 40.800 0.019 0.000 1.203 64 D HN 1.395 nan 8.370 nan 0.000 0.478 65 G N -0.989 107.823 108.800 0.019 0.000 2.452 65 G HA2 0.377 4.337 3.960 0.000 0.000 0.224 65 G HA3 0.377 4.337 3.960 0.000 0.000 0.224 65 G C -1.665 173.247 174.900 0.020 0.000 1.208 65 G CA -0.508 44.603 45.100 0.019 0.000 0.946 65 G HN 0.498 nan 8.290 nan 0.000 0.481 66 V N 0.150 120.077 119.914 0.022 0.000 2.823 66 V HA 0.616 4.736 4.120 0.000 0.000 0.312 66 V C 0.418 176.521 176.094 0.016 0.000 1.072 66 V CA -0.760 61.556 62.300 0.028 0.000 0.937 66 V CB 1.805 33.652 31.823 0.041 0.000 1.013 66 V HN 0.778 nan 8.190 nan 0.000 0.430 67 V N 2.902 122.826 119.914 0.017 0.000 2.740 67 V HA 0.323 4.443 4.120 0.000 0.000 0.303 67 V C 0.112 176.209 176.094 0.006 0.000 1.054 67 V CA 0.257 62.538 62.300 -0.032 0.000 1.106 67 V CB 0.915 32.756 31.823 0.030 0.000 0.957 67 V HN 0.996 nan 8.190 nan 0.000 0.486 68 E N 3.030 123.151 120.200 -0.132 0.000 2.343 68 E HA 0.479 4.829 4.350 0.000 0.000 0.286 68 E C -2.014 174.479 176.600 -0.179 0.000 0.915 68 E CA -0.570 55.832 56.400 0.004 0.000 0.784 68 E CB 1.258 31.012 29.700 0.092 0.000 1.251 68 E HN 0.435 nan 8.360 nan 0.000 0.407 69 F N 2.160 122.126 119.950 0.026 0.000 2.480 69 F HA 0.436 4.963 4.527 -0.000 0.000 0.329 69 F C 0.672 176.491 175.800 0.032 0.000 1.091 69 F CA -0.579 57.434 58.000 0.023 0.000 0.972 69 F CB 1.839 40.929 39.000 0.150 0.000 1.150 69 F HN 0.439 nan 8.300 nan 0.000 0.467 70 Q N 0.739 120.657 119.800 0.196 0.000 2.527 70 Q HA 0.433 4.773 4.340 0.000 0.000 0.220 70 Q C -1.741 174.357 176.000 0.163 0.000 1.014 70 Q CA -0.722 55.192 55.803 0.186 0.000 0.978 70 Q CB 1.956 30.828 28.738 0.224 0.000 1.245 70 Q HN 0.649 nan 8.270 nan 0.000 0.513 71 D N 0.075 120.545 120.400 0.118 0.000 2.365 71 D HA 0.212 4.852 4.640 0.000 0.000 0.235 71 D C -1.026 175.308 176.300 0.057 0.000 1.368 71 D CA -0.152 53.891 54.000 0.073 0.000 1.001 71 D CB 0.835 41.659 40.800 0.040 0.000 1.364 71 D HN 0.555 nan 8.370 nan 0.000 0.577 72 R N 2.180 122.727 120.500 0.078 0.000 2.609 72 R HA 0.335 4.675 4.340 0.000 0.000 0.326 72 R C 1.452 177.774 176.300 0.037 0.000 1.090 72 R CA 0.139 56.267 56.100 0.045 0.000 1.072 72 R CB 0.645 30.974 30.300 0.049 0.000 1.330 72 R HN 0.632 nan 8.270 nan 0.000 0.572 73 G N 2.454 111.266 108.800 0.020 0.000 2.699 73 G HA2 -0.413 3.547 3.960 0.000 0.000 0.347 73 G HA3 -0.413 3.547 3.960 0.000 0.000 0.347 73 G C 0.731 175.634 174.900 0.005 0.000 1.225 73 G CA 0.416 45.518 45.100 0.003 0.000 0.973 73 G HN 0.343 nan 8.290 nan 0.000 0.551 74 R N 0.994 121.497 120.500 0.006 0.000 2.526 74 R HA 0.323 4.663 4.340 0.000 0.000 0.223 74 R C 1.696 178.010 176.300 0.022 0.000 1.250 74 R CA 0.587 56.691 56.100 0.007 0.000 1.227 74 R CB -0.793 29.509 30.300 0.004 0.000 1.109 74 R HN 0.551 nan 8.270 nan 0.000 0.499 75 L N -1.909 119.342 121.223 0.045 0.000 2.953 75 L HA 0.297 4.637 4.340 0.000 0.000 0.258 75 L C 0.226 177.183 176.870 0.145 0.000 1.100 75 L CA 0.465 55.359 54.840 0.089 0.000 0.971 75 L CB 0.725 42.838 42.059 0.090 0.000 1.474 75 L HN 0.389 nan 8.230 nan 0.000 0.540 76 G N 0.894 109.766 108.800 0.120 0.000 2.375 76 G HA2 -0.034 3.926 3.960 0.000 0.000 0.663 76 G HA3 -0.034 3.926 3.960 0.000 0.000 0.663 76 G C -1.293 173.678 174.900 0.118 0.000 1.391 76 G CA -0.981 44.151 45.100 0.054 0.000 0.949 76 G HN 0.093 nan 8.290 nan 0.000 0.646 77 R N 0.092 120.518 120.500 -0.123 0.000 2.308 77 R HA 0.569 4.909 4.340 0.000 0.000 0.305 77 R C -0.941 175.303 176.300 -0.093 0.000 1.053 77 R CA -0.322 55.704 56.100 -0.124 0.000 0.957 77 R CB 0.880 30.845 30.300 -0.558 0.000 1.022 77 R HN 0.466 nan 8.270 nan 0.000 0.461 78 Y N 0.523 120.800 120.300 -0.038 0.000 2.549 78 Y HA 0.469 5.019 4.550 0.000 0.000 0.339 78 Y C -0.018 175.728 175.900 -0.257 0.000 1.053 78 Y CA -1.030 57.020 58.100 -0.084 0.000 1.105 78 Y CB 2.045 40.493 38.460 -0.019 0.000 1.258 78 Y HN 0.175 nan 8.280 nan 0.000 0.478 79 V N 3.449 123.197 119.914 -0.278 0.000 2.525 79 V HA 0.414 4.534 4.120 0.000 0.000 0.299 79 V C -0.644 175.167 176.094 -0.471 0.000 1.034 79 V CA -0.869 61.125 62.300 -0.511 0.000 0.863 79 V CB 1.221 32.757 31.823 -0.479 0.000 0.999 79 V HN 0.782 nan 8.190 nan 0.000 0.423 80 H N 2.869 121.877 119.070 -0.104 0.000 2.771 80 H HA 0.777 5.333 4.556 0.000 0.000 0.344 80 H C -1.020 174.251 175.328 -0.095 0.000 1.260 80 H CA -1.022 54.985 56.048 -0.068 0.000 1.276 80 H CB 2.312 32.065 29.762 -0.015 0.000 1.881 80 H HN 0.367 nan 8.280 nan 0.000 0.615 81 V N 1.431 121.395 119.914 0.083 0.000 2.357 81 V HA 0.203 4.323 4.120 0.000 0.000 0.281 81 V C 0.471 176.587 176.094 0.036 0.000 1.015 81 V CA -0.871 61.444 62.300 0.025 0.000 0.827 81 V CB 1.213 33.037 31.823 0.002 0.000 1.018 81 V HN 0.595 nan 8.190 nan 0.000 0.432 82 R N 7.363 127.887 120.500 0.040 0.000 2.402 82 R HA 0.152 4.492 4.340 0.000 0.000 0.331 82 R C -2.083 174.231 176.300 0.023 0.000 1.040 82 R CA -1.179 54.941 56.100 0.033 0.000 0.980 82 R CB 0.625 30.949 30.300 0.040 0.000 0.967 82 R HN 0.428 nan 8.270 nan 0.000 0.440 83 P HA -0.087 nan 4.420 nan 0.000 0.252 83 P C -0.038 177.270 177.300 0.014 0.000 1.183 83 P CA -0.053 63.056 63.100 0.014 0.000 0.973 83 P CB -0.137 31.569 31.700 0.009 0.000 0.990 84 L N 2.195 123.428 121.223 0.016 0.000 2.347 84 L HA 0.447 4.787 4.340 0.000 0.000 0.249 84 L C 0.329 177.207 176.870 0.013 0.000 1.260 84 L CA 0.191 55.041 54.840 0.016 0.000 0.815 84 L CB -1.389 40.680 42.059 0.017 0.000 1.096 84 L HN 0.469 nan 8.230 nan 0.000 0.604 85 A N 0.000 122.828 122.820 0.013 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.043 52.037 0.011 0.000 0.836 85 A CB 0.000 19.006 19.000 0.010 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486