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 2j01_1_0 DATA FIRST_RESID 1 DATA SEQUENCE MAHKKGLGST 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 0.001 0.000 1.140 1 M CA 0.000 55.300 55.300 0.001 0.000 0.988 1 M CB 0.000 32.600 32.600 0.001 0.000 1.302 2 A N 0.981 123.801 122.820 0.001 0.000 2.971 2 A HA 0.395 4.715 4.320 0.000 0.000 0.280 2 A C 0.464 178.049 177.584 0.001 0.000 1.430 2 A CA 1.651 53.688 52.037 0.001 0.000 0.749 2 A CB -3.260 15.740 19.000 0.001 0.000 1.038 2 A HN 2.961 nan 8.150 nan 0.000 0.510 3 H N -1.393 117.678 119.070 0.001 0.000 2.607 3 H HA 0.890 5.446 4.556 0.000 0.000 0.367 3 H C 0.536 175.865 175.328 0.001 0.000 1.181 3 H CA 1.242 57.290 56.048 0.001 0.000 1.402 3 H CB 0.371 30.134 29.762 0.001 0.000 1.474 3 H HN 1.897 nan 8.280 nan 0.000 0.596 4 K N -0.518 119.882 120.400 0.001 0.000 2.220 4 K HA 0.886 5.206 4.320 0.000 0.000 0.265 4 K C 0.915 177.515 176.600 0.001 0.000 0.988 4 K CA 0.436 56.724 56.287 0.001 0.000 1.369 4 K CB -0.641 31.859 32.500 0.001 0.000 2.234 4 K HN 1.743 nan 8.250 nan 0.000 0.900 5 K N -0.091 120.309 120.400 0.001 0.000 3.520 5 K HA 0.464 4.784 4.320 0.000 0.000 0.163 5 K C 0.251 176.852 176.600 0.001 0.000 1.113 5 K CA 0.148 56.435 56.287 0.001 0.000 0.736 5 K CB -0.022 32.479 32.500 0.001 0.000 0.884 5 K HN 1.467 nan 8.250 nan 0.000 0.492 6 G N -0.181 108.620 108.800 0.001 0.000 2.606 6 G HA2 0.894 4.854 3.960 0.000 0.000 0.252 6 G HA3 0.894 4.854 3.960 0.000 0.000 0.252 6 G C 0.359 175.260 174.900 0.001 0.000 1.206 6 G CA 0.459 45.559 45.100 0.001 0.000 0.861 6 G HN 1.709 nan 8.290 nan 0.000 0.561 7 L N -0.992 120.232 121.223 0.001 0.000 2.669 7 L HA 1.018 5.358 4.340 0.000 0.000 0.255 7 L C 0.273 177.144 176.870 0.001 0.000 1.123 7 L CA -0.497 54.344 54.840 0.001 0.000 0.941 7 L CB 1.411 43.470 42.059 0.001 0.000 1.552 7 L HN 1.546 nan 8.230 nan 0.000 0.394 8 G N -1.040 107.761 108.800 0.001 0.000 2.760 8 G HA2 0.690 4.650 3.960 0.000 0.000 0.285 8 G HA3 0.690 4.650 3.960 0.000 0.000 0.285 8 G C 0.452 175.353 174.900 0.002 0.000 1.496 8 G CA 0.895 45.996 45.100 0.002 0.000 1.026 8 G HN 2.085 nan 8.290 nan 0.000 0.536 9 S N 1.229 116.930 115.700 0.002 0.000 2.603 9 S HA 0.209 4.679 4.470 0.000 0.000 0.220 9 S C 1.285 175.886 174.600 0.002 0.000 0.967 9 S CA 0.206 58.408 58.200 0.002 0.000 0.920 9 S CB -0.165 63.036 63.200 0.002 0.000 0.773 9 S HN 0.552 nan 8.310 nan 0.000 0.529 10 T N 2.047 116.602 114.554 0.002 0.000 2.596 10 T HA 0.030 4.380 4.350 0.000 0.000 0.252 10 T C 0.710 175.411 174.700 0.002 0.000 1.033 10 T CA 0.632 62.733 62.100 0.002 0.000 1.215 10 T CB -0.102 68.767 68.868 0.002 0.000 1.011 10 T HN 0.550 nan 8.240 nan 0.000 0.498 11 R N 2.593 123.095 120.500 0.003 0.000 2.599 11 R HA 0.192 4.532 4.340 0.000 0.000 0.451 11 R C 0.238 176.540 176.300 0.003 0.000 0.988 11 R CA -0.243 55.859 56.100 0.003 0.000 1.085 11 R CB 0.107 30.408 30.300 0.002 0.000 1.452 11 R HN 0.432 nan 8.270 nan 0.000 0.596 12 N N -0.942 117.760 118.700 0.003 0.000 2.113 12 N HA 0.043 4.783 4.740 0.000 0.000 0.223 12 N C 0.332 175.844 175.510 0.004 0.000 1.310 12 N CA 0.187 53.239 53.050 0.004 0.000 0.896 12 N CB 1.371 39.860 38.487 0.004 0.000 1.097 12 N HN 0.213 nan 8.380 nan 0.000 0.507 13 G N 1.331 110.133 108.800 0.004 0.000 2.272 13 G HA2 0.281 4.241 3.960 0.000 0.000 0.274 13 G HA3 0.281 4.241 3.960 0.000 0.000 0.274 13 G C 0.092 174.995 174.900 0.004 0.000 1.136 13 G CA 0.432 45.534 45.100 0.004 0.000 1.098 13 G HN 0.124 nan 8.290 nan 0.000 0.425 14 R N 1.094 121.597 120.500 0.005 0.000 3.062 14 R HA 0.417 4.757 4.340 0.000 0.000 0.279 14 R C -2.145 174.159 176.300 0.006 0.000 1.003 14 R CA -0.784 55.319 56.100 0.005 0.000 0.872 14 R CB 1.819 32.122 30.300 0.005 0.000 1.280 14 R HN 0.663 nan 8.270 nan 0.000 0.516 15 D N -0.462 119.941 120.400 0.007 0.000 3.020 15 D HA 0.155 4.795 4.640 0.000 0.000 0.268 15 D C -1.554 174.751 176.300 0.008 0.000 1.078 15 D CA -0.176 53.829 54.000 0.008 0.000 0.725 15 D CB 1.424 42.230 40.800 0.008 0.000 1.639 15 D HN 0.344 nan 8.370 nan 0.000 0.455 16 S N 0.688 116.394 115.700 0.009 0.000 2.672 16 S HA 0.499 4.969 4.470 0.000 0.000 0.276 16 S C -0.363 174.244 174.600 0.010 0.000 1.207 16 S CA -0.896 57.309 58.200 0.009 0.000 1.002 16 S CB 1.141 64.348 63.200 0.011 0.000 0.998 16 S HN 0.449 nan 8.310 nan 0.000 0.542 17 Q N 0.828 120.633 119.800 0.010 0.000 2.354 17 Q HA 0.646 4.986 4.340 0.000 0.000 0.244 17 Q C -0.163 175.845 176.000 0.013 0.000 0.969 17 Q CA -0.881 54.928 55.803 0.010 0.000 0.885 17 Q CB 0.464 29.207 28.738 0.008 0.000 1.241 17 Q HN 0.632 nan 8.270 nan 0.000 0.461 18 A N 2.225 125.053 122.820 0.014 0.000 2.520 18 A HA 0.074 4.394 4.320 0.000 0.000 0.235 18 A C 0.177 177.772 177.584 0.018 0.000 1.065 18 A CA -0.263 51.784 52.037 0.018 0.000 0.764 18 A CB 0.209 19.220 19.000 0.018 0.000 1.002 18 A HN 0.740 nan 8.150 nan 0.000 0.502 19 K N 1.405 121.819 120.400 0.023 0.000 2.413 19 K HA 0.073 4.393 4.320 0.000 0.000 0.204 19 K C -0.339 176.276 176.600 0.026 0.000 1.041 19 K CA -0.319 55.982 56.287 0.023 0.000 1.082 19 K CB 0.271 32.787 32.500 0.026 0.000 0.871 19 K HN 0.770 nan 8.250 nan 0.000 0.535 20 R N 1.295 121.812 120.500 0.028 0.000 2.533 20 R HA -0.194 4.146 4.340 0.000 0.000 0.280 20 R C -0.180 176.140 176.300 0.034 0.000 0.989 20 R CA 0.621 56.739 56.100 0.030 0.000 0.864 20 R CB -3.043 27.271 30.300 0.024 0.000 2.274 20 R HN 0.229 nan 8.270 nan 0.000 0.522 21 L N 0.136 121.385 121.223 0.045 0.000 2.299 21 L HA 0.929 5.269 4.340 0.000 0.000 0.268 21 L C 1.214 178.118 176.870 0.056 0.000 1.012 21 L CA -0.635 54.237 54.840 0.053 0.000 0.816 21 L CB 1.691 43.792 42.059 0.069 0.000 1.355 21 L HN 0.796 nan 8.230 nan 0.000 0.457 22 G N -0.857 107.979 108.800 0.060 0.000 2.408 22 G HA2 -0.028 3.932 3.960 0.000 0.000 0.682 22 G HA3 -0.028 3.932 3.960 0.000 0.000 0.682 22 G C -1.225 173.657 174.900 -0.029 0.000 1.303 22 G CA -0.963 44.173 45.100 0.060 0.000 0.966 22 G HN 0.377 nan 8.290 nan 0.000 0.560 23 V N 2.015 121.889 119.914 -0.066 0.000 2.425 23 V HA 0.165 4.285 4.120 0.000 0.000 0.276 23 V C 1.358 177.208 176.094 -0.407 0.000 1.017 23 V CA 0.516 62.680 62.300 -0.226 0.000 1.062 23 V CB 1.095 32.820 31.823 -0.163 0.000 0.997 23 V HN 0.680 nan 8.190 nan 0.000 0.476 24 K N 3.704 123.911 120.400 -0.321 0.000 2.314 24 K HA 0.157 4.477 4.320 0.000 0.000 0.198 24 K C 0.759 177.098 176.600 -0.434 0.000 1.045 24 K CA 0.369 56.465 56.287 -0.317 0.000 0.988 24 K CB 0.124 32.538 32.500 -0.143 0.000 0.783 24 K HN 0.298 nan 8.250 nan 0.000 0.484 25 R N 0.606 120.868 120.500 -0.397 0.000 2.407 25 R HA 0.250 4.590 4.340 0.000 0.000 0.298 25 R C -1.075 175.113 176.300 -0.186 0.000 1.166 25 R CA -0.649 55.294 56.100 -0.263 0.000 1.006 25 R CB -0.255 29.998 30.300 -0.079 0.000 1.145 25 R HN -0.027 nan 8.270 nan 0.000 0.538 26 Y N 0.216 120.547 120.300 0.051 0.000 2.335 26 Y HA 0.044 4.594 4.550 0.000 0.000 0.348 26 Y C 1.324 177.281 175.900 0.096 0.000 1.280 26 Y CA -0.064 58.025 58.100 -0.018 0.000 1.504 26 Y CB 0.419 38.809 38.460 -0.116 0.000 1.366 26 Y HN 0.402 nan 8.280 nan 0.000 0.621 27 E N 0.317 120.640 120.200 0.205 0.000 2.414 27 E HA 0.209 4.559 4.350 0.000 0.000 0.263 27 E C 0.843 177.540 176.600 0.161 0.000 1.000 27 E CA 1.019 57.584 56.400 0.275 0.000 0.914 27 E CB -0.003 29.852 29.700 0.259 0.000 0.948 27 E HN 0.865 nan 8.360 nan 0.000 0.444 28 G N 3.358 112.245 108.800 0.145 0.000 2.213 28 G HA2 -0.276 3.684 3.960 0.000 0.000 0.226 28 G HA3 -0.276 3.684 3.960 0.000 0.000 0.226 28 G C -0.084 174.865 174.900 0.083 0.000 0.992 28 G CA 0.094 45.251 45.100 0.094 0.000 0.632 28 G HN 0.573 nan 8.290 nan 0.000 0.511 29 Q N 0.979 120.838 119.800 0.098 0.000 2.295 29 Q HA 0.515 4.855 4.340 0.000 0.000 0.259 29 Q C 0.413 176.448 176.000 0.060 0.000 0.976 29 Q CA -0.478 55.370 55.803 0.076 0.000 0.923 29 Q CB 2.201 30.987 28.738 0.080 0.000 1.185 29 Q HN 0.217 nan 8.270 nan 0.000 0.410 30 V N 3.982 123.923 119.914 0.046 0.000 2.585 30 V HA 0.126 4.246 4.120 0.000 0.000 0.296 30 V C 0.322 176.437 176.094 0.034 0.000 1.035 30 V CA -0.085 62.237 62.300 0.037 0.000 1.084 30 V CB 0.387 32.228 31.823 0.030 0.000 0.953 30 V HN 0.569 nan 8.190 nan 0.000 0.483 31 V N 2.826 122.760 119.914 0.033 0.000 3.007 31 V HA 0.686 4.806 4.120 0.000 0.000 0.311 31 V C -0.389 175.723 176.094 0.029 0.000 1.120 31 V CA -1.358 60.960 62.300 0.030 0.000 0.980 31 V CB 1.999 33.841 31.823 0.032 0.000 1.033 31 V HN 0.768 nan 8.190 nan 0.000 0.429 32 R N 1.308 121.824 120.500 0.026 0.000 2.553 32 R HA 0.806 5.146 4.340 0.000 0.000 0.263 32 R C 0.295 176.617 176.300 0.035 0.000 1.066 32 R CA -0.129 55.986 56.100 0.025 0.000 1.135 32 R CB 1.321 31.631 30.300 0.016 0.000 1.148 32 R HN 1.084 nan 8.270 nan 0.000 0.558 33 A N 0.273 123.115 122.820 0.036 0.000 2.483 33 A HA 0.397 4.717 4.320 0.000 0.000 0.238 33 A C 1.233 178.845 177.584 0.047 0.000 1.070 33 A CA 0.775 52.844 52.037 0.054 0.000 0.770 33 A CB -0.401 18.627 19.000 0.047 0.000 1.008 33 A HN 0.886 nan 8.150 nan 0.000 0.497 34 G N 1.179 110.030 108.800 0.085 0.000 2.320 34 G HA2 -0.261 3.699 3.960 0.000 0.000 0.242 34 G HA3 -0.261 3.699 3.960 0.000 0.000 0.242 34 G C 0.339 175.261 174.900 0.037 0.000 1.033 34 G CA 0.186 45.294 45.100 0.012 0.000 0.620 34 G HN 0.890 nan 8.290 nan 0.000 0.517 35 N N 2.753 121.489 118.700 0.059 0.000 2.386 35 N HA 0.150 4.890 4.740 0.000 0.000 0.273 35 N C 1.165 176.733 175.510 0.098 0.000 1.331 35 N CA 0.839 53.919 53.050 0.049 0.000 0.891 35 N CB 0.302 38.810 38.487 0.035 0.000 1.139 35 N HN 0.788 nan 8.380 nan 0.000 0.487 36 I N 0.703 121.323 120.570 0.083 0.000 2.618 36 I HA -0.030 4.140 4.170 0.000 0.000 0.284 36 I C 0.833 176.979 176.117 0.049 0.000 1.146 36 I CA 0.235 61.616 61.300 0.135 0.000 1.425 36 I CB 0.104 38.161 38.000 0.095 0.000 1.383 36 I HN 0.411 nan 8.210 nan 0.000 0.562 37 L N 5.661 126.898 121.223 0.024 0.000 2.316 37 L HA 0.266 4.606 4.340 0.000 0.000 0.207 37 L C 0.373 177.182 176.870 -0.102 0.000 1.070 37 L CA 0.585 55.390 54.840 -0.058 0.000 0.820 37 L CB 0.075 42.076 42.059 -0.097 0.000 0.992 37 L HN 0.523 nan 8.230 nan 0.000 0.466 38 V N 0.406 120.274 119.914 -0.078 0.000 2.733 38 V HA 0.389 4.509 4.120 0.000 0.000 0.306 38 V C -0.754 175.343 176.094 0.004 0.000 1.084 38 V CA -0.801 61.447 62.300 -0.086 0.000 0.905 38 V CB 2.381 34.090 31.823 -0.191 0.000 1.010 38 V HN 0.078 nan 8.190 nan 0.000 0.424 39 R N 4.383 124.895 120.500 0.020 0.000 2.215 39 R HA 0.491 4.831 4.340 0.000 0.000 0.336 39 R C -0.396 175.964 176.300 0.099 0.000 0.996 39 R CA -0.265 55.873 56.100 0.063 0.000 0.847 39 R CB 1.469 31.796 30.300 0.045 0.000 1.127 39 R HN 0.915 nan 8.270 nan 0.000 0.465 40 Q N 1.145 121.032 119.800 0.145 0.000 2.413 40 Q HA 0.491 4.831 4.340 0.000 0.000 0.276 40 Q C 0.099 176.220 176.000 0.201 0.000 1.099 40 Q CA -1.097 54.807 55.803 0.167 0.000 0.814 40 Q CB 1.706 30.550 28.738 0.178 0.000 1.379 40 Q HN 0.072 nan 8.270 nan 0.000 0.436 41 R N 1.146 121.735 120.500 0.149 0.000 2.088 41 R HA -0.005 4.335 4.340 0.000 0.000 0.232 41 R C 1.282 177.722 176.300 0.234 0.000 1.136 41 R CA 2.173 58.366 56.100 0.154 0.000 0.926 41 R CB -0.893 29.457 30.300 0.085 0.000 0.837 41 R HN 0.786 nan 8.270 nan 0.000 0.429 42 G N -2.153 106.652 108.800 0.008 0.000 3.414 42 G HA2 0.116 4.076 3.960 0.000 0.000 0.189 42 G HA3 0.116 4.076 3.960 0.000 0.000 0.189 42 G C -0.295 174.044 174.900 -0.934 0.000 1.329 42 G CA 0.198 45.057 45.100 -0.402 0.000 0.851 42 G HN 0.225 nan 8.290 nan 0.000 0.671 43 T N 0.373 114.445 114.554 -0.804 0.000 3.258 43 T HA 0.221 4.571 4.350 0.000 0.000 0.259 43 T C 1.773 176.283 174.700 -0.317 0.000 0.963 43 T CA -0.171 61.565 62.100 -0.607 0.000 0.919 43 T CB -0.524 68.011 68.868 -0.554 0.000 1.110 43 T HN 0.367 nan 8.240 nan 0.000 0.550 44 R N 0.168 120.536 120.500 -0.219 0.000 2.204 44 R HA -0.087 4.253 4.340 0.000 0.000 0.253 44 R C -0.415 175.634 176.300 -0.419 0.000 1.172 44 R CA 1.234 57.195 56.100 -0.232 0.000 0.994 44 R CB -0.131 30.128 30.300 -0.068 0.000 0.874 44 R HN 0.400 nan 8.270 nan 0.000 0.462 45 F N 0.231 120.086 119.950 -0.159 0.000 2.579 45 F HA 0.322 4.849 4.527 0.000 0.000 0.325 45 F C -0.203 175.413 175.800 -0.307 0.000 1.162 45 F CA -1.020 56.869 58.000 -0.184 0.000 0.946 45 F CB 1.580 40.505 39.000 -0.125 0.000 1.211 45 F HN -0.367 nan 8.300 nan 0.000 0.447 46 K N 4.676 124.876 120.400 -0.334 0.000 2.295 46 K HA 0.270 4.590 4.320 0.000 0.000 0.270 46 K C -2.467 173.818 176.600 -0.524 0.000 1.011 46 K CA -1.538 54.410 56.287 -0.565 0.000 0.953 46 K CB 0.510 32.355 32.500 -1.092 0.000 0.956 46 K HN 0.220 nan 8.250 nan 0.000 0.477 47 P HA 0.041 nan 4.420 nan 0.000 0.276 47 P C -0.468 176.699 177.300 -0.221 0.000 1.230 47 P CA -0.103 62.825 63.100 -0.287 0.000 0.776 47 P CB 1.419 32.983 31.700 -0.228 0.000 0.888 48 G N 3.350 112.017 108.800 -0.222 0.000 3.099 48 G HA2 0.285 4.245 3.960 0.000 0.000 0.151 48 G HA3 0.285 4.245 3.960 0.000 0.000 0.151 48 G C -0.607 174.351 174.900 0.097 0.000 1.265 48 G CA -0.735 44.296 45.100 -0.115 0.000 0.981 48 G HN 0.352 nan 8.290 nan 0.000 0.601 49 K N 1.632 122.258 120.400 0.375 0.000 2.436 49 K HA 0.072 4.392 4.320 0.000 0.000 0.282 49 K C -0.362 176.309 176.600 0.119 0.000 1.044 49 K CA 0.192 56.603 56.287 0.207 0.000 1.028 49 K CB 0.156 32.741 32.500 0.141 0.000 0.919 49 K HN 0.441 nan 8.250 nan 0.000 0.474 50 N N 0.415 119.146 118.700 0.052 0.000 2.738 50 N HA -0.167 4.573 4.740 0.000 0.000 0.249 50 N C -1.419 174.082 175.510 -0.014 0.000 1.047 50 N CA 0.706 53.770 53.050 0.023 0.000 0.707 50 N CB -1.109 37.398 38.487 0.033 0.000 0.937 50 N HN 0.202 nan 8.380 nan 0.000 0.545 51 V N -1.069 118.801 119.914 -0.074 0.000 2.752 51 V HA 0.817 4.937 4.120 0.000 0.000 0.302 51 V C 0.572 176.477 176.094 -0.316 0.000 1.133 51 V CA -0.579 61.605 62.300 -0.194 0.000 0.919 51 V CB 2.289 34.000 31.823 -0.186 0.000 1.026 51 V HN 0.353 nan 8.190 nan 0.000 0.429 52 G N 3.952 112.370 108.800 -0.638 0.000 2.533 52 G HA2 0.882 4.842 3.960 0.000 0.000 0.304 52 G HA3 0.882 4.842 3.960 0.000 0.000 0.304 52 G C -0.918 173.301 174.900 -1.136 0.000 1.263 52 G CA -0.868 43.806 45.100 -0.711 0.000 0.964 52 G HN 0.815 nan 8.290 nan 0.000 0.479 53 M N 0.498 119.801 119.600 -0.495 0.000 2.644 53 M HA 0.867 5.347 4.480 0.000 0.000 0.304 53 M C 0.014 176.374 176.300 0.099 0.000 1.215 53 M CA -0.893 54.295 55.300 -0.186 0.000 0.871 53 M CB 2.257 34.829 32.600 -0.047 0.000 1.740 53 M HN 0.695 nan 8.290 nan 0.000 0.464 54 G N 0.361 109.294 108.800 0.222 0.000 3.108 54 G HA2 0.514 4.474 3.960 0.000 0.000 0.268 54 G HA3 0.514 4.474 3.960 0.000 0.000 0.268 54 G C 0.043 174.949 174.900 0.011 0.000 1.361 54 G CA -1.025 44.167 45.100 0.152 0.000 1.047 54 G HN 0.909 nan 8.290 nan 0.000 0.540 55 R N -0.103 120.372 120.500 -0.042 0.000 2.261 55 R HA -0.236 4.104 4.340 0.000 0.000 0.252 55 R C 1.356 177.462 176.300 -0.323 0.000 1.116 55 R CA 2.297 58.308 56.100 -0.148 0.000 0.942 55 R CB -0.371 29.866 30.300 -0.105 0.000 0.932 55 R HN 0.669 nan 8.270 nan 0.000 0.441 56 D N -0.455 119.808 120.400 -0.228 0.000 2.538 56 D HA -0.029 4.611 4.640 0.000 0.000 0.234 56 D C -0.143 176.067 176.300 -0.151 0.000 1.191 56 D CA -0.230 53.597 54.000 -0.288 0.000 0.828 56 D CB -0.344 40.398 40.800 -0.096 0.000 0.981 56 D HN 0.262 nan 8.370 nan 0.000 0.490 57 F N -1.234 118.731 119.950 0.025 0.000 2.890 57 F HA -0.256 4.271 4.527 0.000 0.000 0.346 57 F C 0.582 176.393 175.800 0.020 0.000 0.660 57 F CA 0.606 58.613 58.000 0.011 0.000 1.091 57 F CB -2.829 36.176 39.000 0.008 0.000 1.535 57 F HN -0.006 nan 8.300 nan 0.000 0.314 58 T N 3.491 118.157 114.554 0.186 0.000 2.793 58 T HA 0.394 4.744 4.350 0.000 0.000 0.289 58 T C 0.612 175.411 174.700 0.165 0.000 0.956 58 T CA -0.088 62.111 62.100 0.165 0.000 1.177 58 T CB 0.195 69.158 68.868 0.157 0.000 0.897 58 T HN 0.107 nan 8.240 nan 0.000 0.533 59 L N 5.568 126.824 121.223 0.055 0.000 2.312 59 L HA 0.675 5.015 4.340 0.000 0.000 0.281 59 L C -0.174 176.677 176.870 -0.031 0.000 1.070 59 L CA -0.787 53.982 54.840 -0.118 0.000 0.805 59 L CB 0.376 42.344 42.059 -0.152 0.000 1.174 59 L HN 0.619 nan 8.230 nan 0.000 0.434 60 F N 0.571 120.498 119.950 -0.038 0.000 2.619 60 F HA 0.855 5.382 4.527 0.000 0.000 0.308 60 F C -0.130 175.653 175.800 -0.029 0.000 1.097 60 F CA -1.460 56.518 58.000 -0.036 0.000 0.953 60 F CB 0.840 39.826 39.000 -0.025 0.000 1.287 60 F HN 0.482 nan 8.300 nan 0.000 0.446 61 A N 2.272 125.193 122.820 0.169 0.000 2.466 61 A HA 0.508 4.828 4.320 0.000 0.000 0.238 61 A C 0.302 177.997 177.584 0.186 0.000 1.074 61 A CA -0.350 51.747 52.037 0.101 0.000 0.774 61 A CB 0.183 19.230 19.000 0.078 0.000 1.015 61 A HN 0.993 nan 8.150 nan 0.000 0.498 62 L N 1.535 122.818 121.223 0.101 0.000 2.731 62 L HA 0.220 4.560 4.340 0.000 0.000 0.240 62 L C 0.311 177.228 176.870 0.079 0.000 1.120 62 L CA 0.147 55.057 54.840 0.117 0.000 0.913 62 L CB -0.209 41.892 42.059 0.069 0.000 1.213 62 L HN 0.706 nan 8.230 nan 0.000 0.515 63 V N -5.126 114.824 119.914 0.061 0.000 3.076 63 V HA 0.567 4.687 4.120 0.000 0.000 0.311 63 V C -1.662 174.456 176.094 0.040 0.000 1.346 63 V CA -0.996 61.330 62.300 0.044 0.000 1.056 63 V CB 2.012 33.855 31.823 0.033 0.000 1.093 63 V HN -0.157 nan 8.190 nan 0.000 0.468 64 D N 0.369 120.788 120.400 0.030 0.000 2.233 64 D HA 0.814 5.454 4.640 0.000 0.000 0.240 64 D C 0.265 176.580 176.300 0.025 0.000 1.074 64 D CA 1.161 55.177 54.000 0.027 0.000 0.838 64 D CB 1.331 42.144 40.800 0.022 0.000 1.124 64 D HN 1.283 nan 8.370 nan 0.000 0.475 65 G N -0.108 108.708 108.800 0.027 0.000 2.325 65 G HA2 0.329 4.289 3.960 0.000 0.000 0.295 65 G HA3 0.329 4.289 3.960 0.000 0.000 0.295 65 G C -1.476 173.444 174.900 0.032 0.000 1.274 65 G CA -0.725 44.390 45.100 0.026 0.000 0.857 65 G HN 0.360 nan 8.290 nan 0.000 0.499 66 V N 0.018 119.951 119.914 0.033 0.000 2.644 66 V HA 0.559 4.679 4.120 0.000 0.000 0.295 66 V C 0.547 176.676 176.094 0.059 0.000 1.053 66 V CA -0.646 61.681 62.300 0.046 0.000 0.987 66 V CB 1.485 33.333 31.823 0.041 0.000 1.006 66 V HN 0.645 nan 8.190 nan 0.000 0.472 67 V N 4.000 123.967 119.914 0.088 0.000 2.509 67 V HA 0.422 4.542 4.120 0.000 0.000 0.284 67 V C 0.055 176.257 176.094 0.180 0.000 1.047 67 V CA -0.426 61.947 62.300 0.121 0.000 0.952 67 V CB 1.127 33.045 31.823 0.158 0.000 0.988 67 V HN 1.086 nan 8.190 nan 0.000 0.469 68 E N 3.682 123.991 120.200 0.182 0.000 2.256 68 E HA 0.629 4.979 4.350 0.000 0.000 0.268 68 E C -1.670 175.137 176.600 0.344 0.000 0.877 68 E CA -0.719 55.823 56.400 0.236 0.000 0.757 68 E CB 1.833 31.575 29.700 0.071 0.000 1.183 68 E HN 0.330 nan 8.360 nan 0.000 0.418 69 F N 1.244 121.306 119.950 0.188 0.000 2.408 69 F HA 0.467 4.994 4.527 0.000 0.000 0.325 69 F C 0.274 176.218 175.800 0.240 0.000 1.082 69 F CA -0.375 57.763 58.000 0.229 0.000 1.032 69 F CB 2.000 41.112 39.000 0.188 0.000 1.259 69 F HN 0.552 nan 8.300 nan 0.000 0.503 70 Q N 1.605 121.660 119.800 0.424 0.000 2.403 70 Q HA 0.228 4.568 4.340 0.000 0.000 0.267 70 Q C -2.287 173.862 176.000 0.248 0.000 0.991 70 Q CA -0.740 55.242 55.803 0.298 0.000 0.906 70 Q CB 2.327 31.238 28.738 0.289 0.000 1.422 70 Q HN 0.732 nan 8.270 nan 0.000 0.400 71 D N 1.097 121.599 120.400 0.169 0.000 2.175 71 D HA 0.382 5.022 4.640 0.000 0.000 0.248 71 D C -0.027 176.317 176.300 0.074 0.000 1.047 71 D CA -0.238 53.838 54.000 0.127 0.000 0.883 71 D CB 0.910 41.766 40.800 0.093 0.000 1.180 71 D HN 0.383 nan 8.370 nan 0.000 0.438 72 R N 2.557 123.099 120.500 0.070 0.000 2.569 72 R HA 0.274 4.614 4.340 0.000 0.000 0.422 72 R C 1.120 177.439 176.300 0.032 0.000 0.980 72 R CA 0.120 56.233 56.100 0.022 0.000 1.164 72 R CB 0.382 30.664 30.300 -0.029 0.000 1.520 72 R HN 0.757 nan 8.270 nan 0.000 0.567 73 G N 2.574 111.394 108.800 0.033 0.000 2.698 73 G HA2 -0.450 3.510 3.960 0.000 0.000 0.337 73 G HA3 -0.450 3.510 3.960 0.000 0.000 0.337 73 G C 1.085 175.995 174.900 0.016 0.000 1.286 73 G CA 0.861 45.972 45.100 0.017 0.000 1.000 73 G HN 0.275 nan 8.290 nan 0.000 0.547 74 R N 0.104 120.609 120.500 0.009 0.000 2.204 74 R HA -0.092 4.248 4.340 0.000 0.000 0.253 74 R C 2.706 179.018 176.300 0.021 0.000 1.172 74 R CA 1.773 57.877 56.100 0.007 0.000 0.994 74 R CB -0.973 29.329 30.300 0.004 0.000 0.874 74 R HN 0.605 nan 8.270 nan 0.000 0.462 75 L N -1.137 120.111 121.223 0.041 0.000 2.127 75 L HA 0.092 4.432 4.340 0.000 0.000 0.203 75 L C 1.304 178.268 176.870 0.157 0.000 1.080 75 L CA 0.892 55.787 54.840 0.091 0.000 0.768 75 L CB -0.228 41.877 42.059 0.076 0.000 0.924 75 L HN 0.417 nan 8.230 nan 0.000 0.444 76 G N -0.260 108.626 108.800 0.144 0.000 2.331 76 G HA2 -0.038 3.922 3.960 0.000 0.000 0.402 76 G HA3 -0.038 3.922 3.960 0.000 0.000 0.402 76 G C -1.189 173.827 174.900 0.194 0.000 1.275 76 G CA -0.976 44.187 45.100 0.104 0.000 1.003 76 G HN 0.037 nan 8.290 nan 0.000 0.500 77 R N -0.300 120.236 120.500 0.059 0.000 2.338 77 R HA 0.622 4.962 4.340 0.000 0.000 0.317 77 R C -1.185 175.213 176.300 0.164 0.000 0.968 77 R CA -0.509 55.673 56.100 0.137 0.000 0.849 77 R CB 1.267 31.529 30.300 -0.065 0.000 1.128 77 R HN 0.447 nan 8.270 nan 0.000 0.448 78 Y N 0.652 120.934 120.300 -0.031 0.000 2.549 78 Y HA 0.548 5.098 4.550 0.000 0.000 0.339 78 Y C 0.027 175.700 175.900 -0.377 0.000 1.053 78 Y CA -1.063 56.901 58.100 -0.226 0.000 1.105 78 Y CB 1.921 40.158 38.460 -0.371 0.000 1.258 78 Y HN 0.159 nan 8.280 nan 0.000 0.478 79 V N 2.646 122.281 119.914 -0.465 0.000 2.686 79 V HA 0.504 4.624 4.120 0.000 0.000 0.306 79 V C -0.777 175.072 176.094 -0.408 0.000 1.065 79 V CA -0.839 61.112 62.300 -0.582 0.000 0.894 79 V CB 1.760 33.087 31.823 -0.827 0.000 1.004 79 V HN 0.979 nan 8.190 nan 0.000 0.424 80 H N 1.935 120.904 119.070 -0.169 0.000 2.960 80 H HA 0.811 5.367 4.556 0.000 0.000 0.323 80 H C -1.714 173.582 175.328 -0.054 0.000 1.326 80 H CA -1.171 54.826 56.048 -0.084 0.000 1.124 80 H CB 2.255 32.001 29.762 -0.027 0.000 1.853 80 H HN 0.340 nan 8.280 nan 0.000 0.536 81 V N 1.821 121.802 119.914 0.111 0.000 2.448 81 V HA 0.302 4.422 4.120 0.000 0.000 0.295 81 V C 0.078 176.184 176.094 0.020 0.000 1.025 81 V CA -0.917 61.413 62.300 0.049 0.000 0.859 81 V CB 1.292 33.139 31.823 0.038 0.000 0.988 81 V HN 0.721 nan 8.190 nan 0.000 0.431 82 R N 5.844 126.345 120.500 0.001 0.000 2.255 82 R HA 0.582 4.922 4.340 0.000 0.000 0.326 82 R C -2.637 173.664 176.300 0.001 0.000 0.986 82 R CA -1.556 54.535 56.100 -0.016 0.000 0.847 82 R CB 1.569 31.848 30.300 -0.036 0.000 1.111 82 R HN 0.422 nan 8.270 nan 0.000 0.452 83 P HA 0.055 nan 4.420 nan 0.000 0.310 83 P C -0.478 176.826 177.300 0.006 0.000 1.309 83 P CA -0.154 62.950 63.100 0.008 0.000 0.753 83 P CB 0.437 32.142 31.700 0.007 0.000 1.491 84 L N -4.406 116.821 121.223 0.007 0.000 2.693 84 L HA 0.907 5.247 4.340 0.000 0.000 0.252 84 L C -0.637 176.236 176.870 0.005 0.000 1.063 84 L CA -1.455 53.389 54.840 0.006 0.000 1.056 84 L CB -0.505 41.559 42.059 0.009 0.000 1.592 84 L HN 0.553 nan 8.230 nan 0.000 0.368 85 A N 0.000 122.823 122.820 0.005 0.000 2.254 85 A HA 0.000 4.320 4.320 0.000 0.000 0.244 85 A CA 0.000 52.040 52.037 0.005 0.000 0.836 85 A CB 0.000 19.002 19.000 0.003 0.000 0.831 85 A HN 0.000 nan 8.150 nan 0.000 0.486