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 2vkr_1_B DATA FIRST_RESID 1 DATA SEQUENCE GIDPNYRTSR QVVGEHQGHK VYGPVDPPKV LGIHGTIVGV DFDLCIADGS DATA SEQUENCE CITACPVNVF QWYDTPGHPA SEKKADPINE QACIFCMACV NVCPVAAIDV DATA SEQUENCE KPP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.920 174.900 0.033 0.000 0.946 1 G CA 0.000 45.118 45.100 0.030 0.000 0.502 2 I N 1.451 122.039 120.570 0.030 0.000 2.845 2 I HA 0.108 4.278 4.170 -0.000 0.000 0.296 2 I C 0.110 176.256 176.117 0.048 0.000 1.216 2 I CA -0.065 61.248 61.300 0.020 0.000 1.438 2 I CB 0.719 38.714 38.000 -0.007 0.000 1.342 2 I HN 0.115 nan 8.210 nan 0.000 0.577 3 D N 9.894 130.329 120.400 0.059 0.000 2.412 3 D HA 0.060 4.700 4.640 -0.000 0.000 0.257 3 D C -1.547 174.850 176.300 0.160 0.000 1.217 3 D CA -1.761 52.294 54.000 0.093 0.000 0.897 3 D CB 0.965 41.823 40.800 0.097 0.000 1.132 3 D HN 0.297 nan 8.370 nan 0.000 0.493 4 P HA -0.064 nan 4.420 nan 0.000 0.230 4 P C 0.051 177.368 177.300 0.029 0.000 1.158 4 P CA 0.525 63.681 63.100 0.094 0.000 0.769 4 P CB 0.358 32.085 31.700 0.044 0.000 0.807 5 N N -0.504 118.212 118.700 0.028 0.000 2.251 5 N HA 0.005 4.745 4.740 -0.000 0.000 0.217 5 N C 1.421 176.886 175.510 -0.075 0.000 1.124 5 N CA -0.184 52.837 53.050 -0.048 0.000 0.843 5 N CB -0.539 37.938 38.487 -0.017 0.000 1.024 5 N HN 0.349 nan 8.380 nan 0.000 0.501 6 Y N 1.109 121.350 120.300 -0.099 0.000 2.207 6 Y HA -0.070 4.480 4.550 -0.000 0.000 0.287 6 Y C 2.091 177.875 175.900 -0.193 0.000 1.156 6 Y CA 1.059 59.075 58.100 -0.139 0.000 1.182 6 Y CB -0.507 37.829 38.460 -0.206 0.000 0.979 6 Y HN -0.154 nan 8.280 nan 0.000 0.521 7 R N 0.284 120.191 120.500 -0.989 0.000 2.105 7 R HA -0.109 4.231 4.340 -0.000 0.000 0.239 7 R C 2.052 178.233 176.300 -0.197 0.000 1.135 7 R CA 2.187 57.852 56.100 -0.726 0.000 0.967 7 R CB -0.629 29.242 30.300 -0.715 0.000 0.861 7 R HN 0.672 nan 8.270 nan 0.000 0.442 8 T N -3.046 111.412 114.554 -0.159 0.000 3.060 8 T HA 0.087 4.437 4.350 -0.000 0.000 0.249 8 T C 1.535 176.231 174.700 -0.006 0.000 1.079 8 T CA 0.479 62.546 62.100 -0.056 0.000 1.013 8 T CB 0.467 69.298 68.868 -0.062 0.000 0.975 8 T HN 0.204 nan 8.240 nan 0.000 0.518 9 S N -0.262 115.443 115.700 0.009 0.000 2.549 9 S HA 0.373 4.843 4.470 -0.000 0.000 0.225 9 S C 0.768 175.420 174.600 0.086 0.000 1.039 9 S CA -0.756 57.469 58.200 0.041 0.000 0.942 9 S CB 0.184 63.405 63.200 0.035 0.000 0.881 9 S HN 0.245 nan 8.310 nan 0.000 0.503 10 R N 1.912 122.499 120.500 0.144 0.000 2.474 10 R HA 0.341 4.681 4.340 -0.000 0.000 0.295 10 R C -0.384 176.052 176.300 0.228 0.000 0.980 10 R CA -0.415 55.810 56.100 0.208 0.000 0.934 10 R CB 1.121 31.604 30.300 0.305 0.000 1.101 10 R HN 0.415 nan 8.270 nan 0.000 0.469 11 Q N 2.361 122.248 119.800 0.146 0.000 2.313 11 Q HA 0.088 4.428 4.340 -0.000 0.000 0.266 11 Q C -0.764 175.260 176.000 0.040 0.000 0.989 11 Q CA -0.170 55.683 55.803 0.083 0.000 0.890 11 Q CB 1.066 29.832 28.738 0.047 0.000 1.200 11 Q HN 0.325 nan 8.270 nan 0.000 0.396 12 V N 6.127 126.013 119.914 -0.047 0.000 2.439 12 V HA -0.014 4.106 4.120 -0.000 0.000 0.271 12 V C 1.068 177.078 176.094 -0.140 0.000 1.040 12 V CA 0.116 62.288 62.300 -0.214 0.000 1.002 12 V CB 0.762 32.428 31.823 -0.262 0.000 1.000 12 V HN 0.802 nan 8.190 nan 0.000 0.477 13 V N 2.350 122.177 119.914 -0.144 0.000 3.650 13 V HA 0.730 4.850 4.120 -0.000 0.000 0.271 13 V C 0.796 176.827 176.094 -0.105 0.000 1.281 13 V CA 0.839 63.085 62.300 -0.090 0.000 1.120 13 V CB -0.352 31.439 31.823 -0.054 0.000 0.856 13 V HN 1.015 nan 8.190 nan 0.000 0.443 14 G N -0.608 108.098 108.800 -0.157 0.000 2.324 14 G HA2 0.410 4.370 3.960 -0.000 0.000 0.293 14 G HA3 0.410 4.370 3.960 -0.000 0.000 0.293 14 G C -1.843 172.946 174.900 -0.185 0.000 1.297 14 G CA -0.713 44.303 45.100 -0.140 0.000 0.853 14 G HN 0.225 nan 8.290 nan 0.000 0.535 15 E N -0.547 119.562 120.200 -0.152 0.000 2.244 15 E HA 0.580 4.930 4.350 -0.000 0.000 0.266 15 E C -1.011 175.486 176.600 -0.171 0.000 0.914 15 E CA -0.846 55.446 56.400 -0.179 0.000 0.794 15 E CB 2.031 31.644 29.700 -0.145 0.000 1.210 15 E HN 0.535 nan 8.360 nan 0.000 0.414 16 H N 2.611 121.394 119.070 -0.479 0.000 2.924 16 H HA 0.091 4.647 4.556 -0.000 0.000 0.333 16 H C -0.699 174.158 175.328 -0.784 0.000 0.979 16 H CA -0.524 55.194 56.048 -0.551 0.000 1.326 16 H CB 1.068 30.532 29.762 -0.496 0.000 1.600 16 H HN 0.626 nan 8.280 nan 0.000 0.520 17 Q N 3.623 123.088 119.800 -0.559 0.000 2.435 17 Q HA -0.237 4.103 4.340 -0.000 0.000 0.286 17 Q C 0.847 176.637 176.000 -0.349 0.000 1.229 17 Q CA 1.788 57.323 55.803 -0.446 0.000 0.884 17 Q CB -1.494 26.931 28.738 -0.521 0.000 1.245 17 Q HN 1.239 nan 8.270 nan 0.000 0.488 18 G N -1.417 107.206 108.800 -0.295 0.000 2.175 18 G HA2 -0.305 3.655 3.960 -0.000 0.000 0.244 18 G HA3 -0.305 3.655 3.960 -0.000 0.000 0.244 18 G C -0.187 174.648 174.900 -0.108 0.000 0.982 18 G CA 0.148 45.152 45.100 -0.160 0.000 0.641 18 G HN 1.087 nan 8.290 nan 0.000 0.527 19 H N -0.381 118.629 119.070 -0.101 0.000 2.573 19 H HA 0.737 5.293 4.556 -0.000 0.000 0.351 19 H C -0.164 175.098 175.328 -0.110 0.000 1.163 19 H CA -0.844 55.161 56.048 -0.072 0.000 1.205 19 H CB 1.443 31.178 29.762 -0.045 0.000 1.605 19 H HN 0.137 nan 8.280 nan 0.000 0.525 20 K N 1.241 121.674 120.400 0.055 0.000 2.202 20 K HA 0.347 4.666 4.320 -0.000 0.000 0.264 20 K C -0.634 175.825 176.600 -0.235 0.000 1.010 20 K CA -0.626 55.558 56.287 -0.172 0.000 0.940 20 K CB 1.459 33.775 32.500 -0.307 0.000 0.983 20 K HN 0.263 nan 8.250 nan 0.000 0.475 21 V N 3.518 123.189 119.914 -0.405 0.000 2.448 21 V HA 0.244 4.363 4.120 -0.000 0.000 0.295 21 V C -1.187 174.690 176.094 -0.362 0.000 1.025 21 V CA -0.809 61.258 62.300 -0.388 0.000 0.859 21 V CB 0.762 32.304 31.823 -0.467 0.000 0.988 21 V HN 0.564 nan 8.190 nan 0.000 0.431 22 Y N 2.910 123.169 120.300 -0.068 0.000 2.342 22 Y HA 0.644 5.194 4.550 -0.000 0.000 0.338 22 Y C 1.010 176.910 175.900 0.001 0.000 0.965 22 Y CA -0.283 57.825 58.100 0.013 0.000 1.159 22 Y CB 1.598 40.128 38.460 0.116 0.000 1.157 22 Y HN 0.750 nan 8.280 nan 0.000 0.486 23 G N 3.735 112.605 108.800 0.117 0.000 2.535 23 G HA2 0.430 4.390 3.960 -0.000 0.000 0.282 23 G HA3 0.430 4.390 3.960 -0.000 0.000 0.282 23 G C -2.622 172.338 174.900 0.099 0.000 1.350 23 G CA -1.440 43.709 45.100 0.082 0.000 1.039 23 G HN 0.356 nan 8.290 nan 0.000 0.509 24 P HA 0.334 nan 4.420 nan 0.000 0.277 24 P C -0.873 176.466 177.300 0.065 0.000 1.240 24 P CA -0.292 62.843 63.100 0.060 0.000 0.798 24 P CB 1.881 33.613 31.700 0.053 0.000 0.979 25 V N 1.720 121.667 119.914 0.055 0.000 2.604 25 V HA 0.462 4.582 4.120 -0.000 0.000 0.305 25 V C -0.974 175.158 176.094 0.063 0.000 1.043 25 V CA -0.367 61.973 62.300 0.068 0.000 0.888 25 V CB 1.484 33.342 31.823 0.058 0.000 0.995 25 V HN 0.602 nan 8.190 nan 0.000 0.429 26 D N 6.733 127.180 120.400 0.077 0.000 2.527 26 D HA 0.345 4.985 4.640 -0.000 0.000 0.242 26 D C -2.917 173.431 176.300 0.080 0.000 1.285 26 D CA -0.953 53.086 54.000 0.065 0.000 0.886 26 D CB 2.253 43.083 40.800 0.051 0.000 1.402 26 D HN 0.355 nan 8.370 nan 0.000 0.528 27 P HA 0.157 nan 4.420 nan 0.000 0.269 27 P C -1.837 175.502 177.300 0.066 0.000 1.215 27 P CA -0.777 62.381 63.100 0.097 0.000 0.780 27 P CB 0.409 32.163 31.700 0.090 0.000 0.898 28 P HA 0.176 nan 4.420 nan 0.000 0.261 28 P C 0.584 177.965 177.300 0.134 0.000 1.268 28 P CA 0.630 63.790 63.100 0.099 0.000 0.833 28 P CB 0.525 32.261 31.700 0.061 0.000 1.231 29 K N -0.385 120.056 120.400 0.068 0.000 2.262 29 K HA 0.147 4.466 4.320 -0.000 0.000 0.200 29 K C 0.333 176.981 176.600 0.080 0.000 1.049 29 K CA 0.543 56.813 56.287 -0.029 0.000 0.979 29 K CB 0.440 32.904 32.500 -0.061 0.000 0.773 29 K HN -0.014 nan 8.250 nan 0.000 0.474 30 V N 1.956 121.971 119.914 0.169 0.000 2.407 30 V HA 0.208 4.328 4.120 -0.000 0.000 0.291 30 V C 0.228 176.453 176.094 0.219 0.000 1.018 30 V CA -0.380 62.042 62.300 0.204 0.000 0.842 30 V CB 1.702 33.596 31.823 0.118 0.000 0.996 30 V HN 0.145 nan 8.190 nan 0.000 0.426 31 L N 3.516 124.887 121.223 0.247 0.000 2.920 31 L HA 0.525 4.865 4.340 -0.000 0.000 0.257 31 L C 1.317 178.274 176.870 0.146 0.000 1.150 31 L CA 0.630 55.590 54.840 0.199 0.000 0.959 31 L CB 0.486 42.680 42.059 0.225 0.000 1.321 31 L HN 0.955 nan 8.230 nan 0.000 0.555 32 G N 1.492 110.370 108.800 0.129 0.000 2.645 32 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.239 32 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.239 32 G C -0.472 174.444 174.900 0.027 0.000 1.331 32 G CA -0.400 44.750 45.100 0.082 0.000 0.890 32 G HN 0.058 nan 8.290 nan 0.000 0.572 33 I N 0.996 121.563 120.570 -0.005 0.000 2.377 33 I HA 0.389 4.559 4.170 -0.000 0.000 0.293 33 I C 0.291 176.398 176.117 -0.017 0.000 0.987 33 I CA -0.595 60.638 61.300 -0.112 0.000 1.185 33 I CB 1.677 39.434 38.000 -0.404 0.000 1.341 33 I HN 0.454 nan 8.210 nan 0.000 0.455 34 H N 4.341 123.204 119.070 -0.346 0.000 2.476 34 H HA 0.584 5.140 4.556 -0.000 0.000 0.328 34 H C 0.243 175.507 175.328 -0.107 0.000 1.073 34 H CA -0.316 55.591 56.048 -0.235 0.000 1.229 34 H CB 1.806 31.251 29.762 -0.528 0.000 1.432 34 H HN 0.890 nan 8.280 nan 0.000 0.477 35 G N 1.915 110.796 108.800 0.135 0.000 2.629 35 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.686 35 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.686 35 G C 0.177 175.289 174.900 0.354 0.000 1.232 35 G CA -0.116 45.055 45.100 0.119 0.000 0.803 35 G HN 0.562 nan 8.290 nan 0.000 0.638 36 T N 0.673 115.398 114.554 0.285 0.000 3.138 36 T HA 0.230 4.580 4.350 -0.000 0.000 0.245 36 T C 2.565 177.362 174.700 0.162 0.000 0.982 36 T CA 1.128 63.394 62.100 0.277 0.000 1.134 36 T CB 0.004 69.028 68.868 0.261 0.000 1.032 36 T HN 0.442 nan 8.240 nan 0.000 0.442 37 I N 1.497 122.146 120.570 0.131 0.000 2.202 37 I HA -0.004 4.166 4.170 -0.000 0.000 0.242 37 I C 0.216 176.417 176.117 0.140 0.000 1.091 37 I CA 0.953 62.336 61.300 0.137 0.000 1.368 37 I CB 0.133 38.220 38.000 0.145 0.000 1.058 37 I HN 0.013 nan 8.210 nan 0.000 0.410 38 V N 1.424 121.390 119.914 0.086 0.000 2.326 38 V HA 0.511 4.631 4.120 -0.000 0.000 0.281 38 V C 0.241 176.395 176.094 0.100 0.000 1.015 38 V CA -0.708 61.636 62.300 0.073 0.000 0.823 38 V CB 0.806 32.585 31.823 -0.073 0.000 1.009 38 V HN 0.245 nan 8.190 nan 0.000 0.436 39 G N 3.511 112.403 108.800 0.154 0.000 2.322 39 G HA2 0.591 4.550 3.960 -0.000 0.000 0.309 39 G HA3 0.591 4.550 3.960 -0.000 0.000 0.309 39 G C -0.850 174.085 174.900 0.059 0.000 1.121 39 G CA -0.389 44.757 45.100 0.077 0.000 0.886 39 G HN 0.533 nan 8.290 nan 0.000 0.447 40 V N 2.970 122.919 119.914 0.058 0.000 2.407 40 V HA 0.223 4.343 4.120 -0.000 0.000 0.291 40 V C -0.605 175.553 176.094 0.107 0.000 1.018 40 V CA -1.040 61.351 62.300 0.152 0.000 0.842 40 V CB 1.720 33.758 31.823 0.357 0.000 0.996 40 V HN 0.728 nan 8.190 nan 0.000 0.426 41 D N 3.829 124.271 120.400 0.071 0.000 2.359 41 D HA 0.176 4.816 4.640 -0.000 0.000 0.250 41 D C 0.687 177.133 176.300 0.244 0.000 1.264 41 D CA -0.151 53.898 54.000 0.081 0.000 0.911 41 D CB 0.705 41.518 40.800 0.022 0.000 1.056 41 D HN 0.344 nan 8.370 nan 0.000 0.499 42 F N 1.579 121.500 119.950 -0.048 0.000 2.333 42 F HA -0.097 4.429 4.527 -0.000 0.000 0.300 42 F C 1.938 177.622 175.800 -0.193 0.000 1.083 42 F CA 0.554 58.471 58.000 -0.138 0.000 1.395 42 F CB -0.133 38.752 39.000 -0.192 0.000 1.056 42 F HN 0.398 nan 8.300 nan 0.000 0.529 43 D N -0.472 120.019 120.400 0.152 0.000 2.347 43 D HA -0.001 4.639 4.640 -0.000 0.000 0.215 43 D C 2.226 178.662 176.300 0.226 0.000 0.976 43 D CA 0.647 54.800 54.000 0.256 0.000 0.884 43 D CB 0.240 41.192 40.800 0.252 0.000 0.915 43 D HN 0.303 nan 8.370 nan 0.000 0.526 44 L N -0.291 121.012 121.223 0.135 0.000 2.467 44 L HA 0.147 4.487 4.340 -0.000 0.000 0.213 44 L C 1.178 178.089 176.870 0.070 0.000 1.053 44 L CA -0.132 54.765 54.840 0.096 0.000 0.847 44 L CB 0.427 42.526 42.059 0.067 0.000 1.075 44 L HN -0.040 nan 8.230 nan 0.000 0.479 45 C N 2.633 121.962 119.300 0.048 0.000 2.437 45 C HA -0.004 4.456 4.460 -0.000 0.000 0.399 45 C C 1.851 176.845 174.990 0.007 0.000 1.478 45 C CA -0.219 58.803 59.018 0.008 0.000 1.538 45 C CB -0.807 26.908 27.740 -0.042 0.000 2.506 45 C HN 0.478 nan 8.230 nan 0.000 0.603 46 I N 4.189 124.766 120.570 0.012 0.000 3.976 46 I HA 0.418 4.588 4.170 -0.000 0.000 0.337 46 I C 1.119 177.230 176.117 -0.009 0.000 1.359 46 I CA 0.436 61.740 61.300 0.007 0.000 1.098 46 I CB -0.488 37.518 38.000 0.009 0.000 1.027 46 I HN 0.936 nan 8.210 nan 0.000 0.394 47 A N 2.090 124.926 122.820 0.026 0.000 2.876 47 A HA -0.298 4.022 4.320 -0.000 0.000 0.287 47 A C 1.003 178.651 177.584 0.106 0.000 1.455 47 A CA 1.090 53.181 52.037 0.090 0.000 0.744 47 A CB -2.800 16.109 19.000 -0.152 0.000 1.041 47 A HN 0.768 nan 8.150 nan 0.000 0.500 48 D N -0.374 120.085 120.400 0.099 0.000 2.117 48 D HA 0.244 4.883 4.640 -0.000 0.000 0.198 48 D C 1.780 178.163 176.300 0.139 0.000 0.982 48 D CA 2.693 56.737 54.000 0.074 0.000 0.828 48 D CB -0.177 40.640 40.800 0.028 0.000 0.967 48 D HN 1.981 nan 8.370 nan 0.000 0.464 49 G N -1.164 107.747 108.800 0.185 0.000 2.157 49 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.239 49 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.239 49 G C 1.287 176.182 174.900 -0.008 0.000 0.982 49 G CA 0.702 45.910 45.100 0.181 0.000 0.650 49 G HN 0.326 nan 8.290 nan 0.000 0.527 50 S N -0.383 115.295 115.700 -0.038 0.000 2.406 50 S HA -0.143 4.327 4.470 -0.000 0.000 0.228 50 S C 2.812 177.342 174.600 -0.117 0.000 1.020 50 S CA 1.963 60.130 58.200 -0.056 0.000 0.965 50 S CB -0.538 62.640 63.200 -0.037 0.000 0.798 50 S HN 1.386 nan 8.310 nan 0.000 0.488 51 C N 1.586 120.749 119.300 -0.229 0.000 2.429 51 C HA 0.060 4.519 4.460 -0.000 0.000 0.277 51 C C 2.290 177.096 174.990 -0.307 0.000 1.262 51 C CA 0.110 58.904 59.018 -0.374 0.000 1.733 51 C CB -1.650 25.597 27.740 -0.821 0.000 2.010 51 C HN 0.487 nan 8.230 nan 0.000 0.483 52 I N 1.499 121.857 120.570 -0.354 0.000 2.353 52 I HA -0.140 4.030 4.170 -0.000 0.000 0.248 52 I C 2.724 178.774 176.117 -0.111 0.000 1.119 52 I CA 1.819 62.964 61.300 -0.259 0.000 1.417 52 I CB -0.996 36.697 38.000 -0.513 0.000 1.078 52 I HN 0.379 nan 8.210 nan 0.000 0.421 53 T N 0.661 115.166 114.554 -0.083 0.000 2.915 53 T HA -0.021 4.328 4.350 -0.000 0.000 0.269 53 T C 1.813 176.504 174.700 -0.016 0.000 1.071 53 T CA 1.363 63.446 62.100 -0.028 0.000 1.132 53 T CB 0.022 68.885 68.868 -0.009 0.000 0.878 53 T HN 0.477 nan 8.240 nan 0.000 0.479 54 A N -0.285 122.524 122.820 -0.020 0.000 2.035 54 A HA 0.194 4.514 4.320 -0.000 0.000 0.208 54 A C 1.386 178.983 177.584 0.022 0.000 1.206 54 A CA -0.190 51.848 52.037 0.001 0.000 0.773 54 A CB -0.479 18.520 19.000 -0.001 0.000 0.878 54 A HN 0.525 nan 8.150 nan 0.000 0.469 55 C N 2.987 122.319 119.300 0.052 0.000 2.651 55 C HA 0.330 4.790 4.460 -0.000 0.000 0.410 55 C C -0.374 174.626 174.990 0.016 0.000 1.372 55 C CA -0.878 58.181 59.018 0.069 0.000 1.707 55 C CB 0.112 27.947 27.740 0.158 0.000 2.501 55 C HN 0.491 nan 8.230 nan 0.000 0.598 56 P HA -0.031 nan 4.420 nan 0.000 0.233 56 P C 0.538 177.816 177.300 -0.035 0.000 1.167 56 P CA 1.329 64.419 63.100 -0.017 0.000 0.770 56 P CB -0.152 31.537 31.700 -0.019 0.000 0.837 57 V N -4.244 115.637 119.914 -0.055 0.000 2.915 57 V HA 0.364 4.484 4.120 -0.000 0.000 0.364 57 V C 0.505 176.545 176.094 -0.090 0.000 1.354 57 V CA -0.551 61.703 62.300 -0.077 0.000 1.213 57 V CB -1.250 30.509 31.823 -0.107 0.000 1.268 57 V HN 0.151 nan 8.190 nan 0.000 0.557 58 N N 0.007 118.667 118.700 -0.067 0.000 2.740 58 N HA -0.179 4.561 4.740 -0.000 0.000 0.248 58 N C 0.701 176.132 175.510 -0.131 0.000 1.062 58 N CA 0.642 53.651 53.050 -0.069 0.000 0.704 58 N CB -0.450 38.003 38.487 -0.056 0.000 0.968 58 N HN 0.463 nan 8.380 nan 0.000 0.547 59 V N -0.212 119.564 119.914 -0.229 0.000 2.379 59 V HA -0.052 4.068 4.120 -0.000 0.000 0.245 59 V C 0.978 176.762 176.094 -0.517 0.000 1.044 59 V CA 1.714 63.737 62.300 -0.462 0.000 1.036 59 V CB -0.300 31.060 31.823 -0.772 0.000 0.664 59 V HN 0.284 nan 8.190 nan 0.000 0.453 60 F N 0.258 120.134 119.950 -0.123 0.000 2.397 60 F HA 0.592 5.119 4.527 -0.000 0.000 0.331 60 F C 0.244 175.932 175.800 -0.186 0.000 1.090 60 F CA -0.642 57.264 58.000 -0.156 0.000 1.065 60 F CB 0.948 39.812 39.000 -0.226 0.000 1.184 60 F HN 0.052 nan 8.300 nan 0.000 0.499 61 Q N 2.132 121.955 119.800 0.039 0.000 2.359 61 Q HA 0.346 4.686 4.340 -0.000 0.000 0.274 61 Q C -1.841 174.195 176.000 0.059 0.000 1.074 61 Q CA -0.907 54.887 55.803 -0.015 0.000 0.810 61 Q CB 1.371 30.145 28.738 0.059 0.000 1.342 61 Q HN 0.719 nan 8.270 nan 0.000 0.427 62 W N 2.462 123.833 121.300 0.117 0.000 2.257 62 W HA 0.162 4.822 4.660 -0.000 0.000 0.337 62 W C -0.437 176.187 176.519 0.174 0.000 1.321 62 W CA -0.068 57.331 57.345 0.089 0.000 1.267 62 W CB 0.362 29.844 29.460 0.037 0.000 1.187 62 W HN 0.536 nan 8.180 nan 0.000 0.565 63 Y N 3.144 123.623 120.300 0.299 0.000 2.386 63 Y HA 0.219 4.769 4.550 -0.000 0.000 0.334 63 Y C -0.722 175.213 175.900 0.059 0.000 1.002 63 Y CA -1.353 56.853 58.100 0.177 0.000 1.068 63 Y CB 0.939 39.533 38.460 0.223 0.000 1.203 63 Y HN 0.323 nan 8.280 nan 0.000 0.443 64 D N 2.781 122.924 120.400 -0.427 0.000 2.304 64 D HA 0.291 4.930 4.640 -0.000 0.000 0.250 64 D C -0.388 175.598 176.300 -0.523 0.000 1.107 64 D CA 0.161 53.938 54.000 -0.372 0.000 0.885 64 D CB 1.315 41.975 40.800 -0.232 0.000 1.192 64 D HN 0.524 nan 8.370 nan 0.000 0.436 65 T N -0.956 113.418 114.554 -0.301 0.000 3.542 65 T HA 0.340 4.690 4.350 -0.000 0.000 0.276 65 T C -2.819 171.835 174.700 -0.077 0.000 1.412 65 T CA -2.002 59.983 62.100 -0.191 0.000 1.664 65 T CB 0.615 69.385 68.868 -0.164 0.000 0.863 65 T HN 0.046 nan 8.240 nan 0.000 0.661 66 P HA 0.291 nan 4.420 nan 0.000 0.264 66 P C 1.225 178.523 177.300 -0.003 0.000 1.193 66 P CA 1.027 64.100 63.100 -0.045 0.000 0.763 66 P CB 0.548 32.217 31.700 -0.051 0.000 0.810 67 G N 1.271 110.071 108.800 0.000 0.000 2.199 67 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.254 67 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.254 67 G C 0.352 175.266 174.900 0.024 0.000 0.982 67 G CA -0.032 45.072 45.100 0.006 0.000 0.632 67 G HN 0.830 nan 8.290 nan 0.000 0.529 68 H N 2.494 121.548 119.070 -0.026 0.000 2.722 68 H HA 0.255 4.811 4.556 -0.000 0.000 0.328 68 H C -0.758 174.559 175.328 -0.018 0.000 1.067 68 H CA -0.513 55.529 56.048 -0.010 0.000 1.447 68 H CB 1.726 31.485 29.762 -0.005 0.000 1.469 68 H HN 0.147 nan 8.280 nan 0.000 0.544 69 P HA -0.080 nan 4.420 nan 0.000 0.222 69 P C 0.810 178.061 177.300 -0.081 0.000 1.147 69 P CA 1.105 64.082 63.100 -0.206 0.000 0.790 69 P CB 0.265 31.818 31.700 -0.245 0.000 0.780 70 A N -0.461 122.381 122.820 0.037 0.000 2.044 70 A HA 0.263 4.583 4.320 -0.000 0.000 0.213 70 A C 0.994 178.631 177.584 0.090 0.000 1.169 70 A CA 1.033 53.137 52.037 0.112 0.000 0.724 70 A CB -0.204 18.915 19.000 0.199 0.000 0.840 70 A HN 0.407 nan 8.150 nan 0.000 0.463 71 S N -2.395 113.379 115.700 0.122 0.000 2.597 71 S HA 0.353 4.822 4.470 -0.000 0.000 0.274 71 S C -0.440 174.147 174.600 -0.022 0.000 1.132 71 S CA -0.528 57.672 58.200 0.001 0.000 0.835 71 S CB 0.649 63.819 63.200 -0.049 0.000 1.092 71 S HN 0.031 nan 8.310 nan 0.000 0.457 72 E N 0.853 120.999 120.200 -0.089 0.000 2.478 72 E HA 0.115 4.465 4.350 -0.000 0.000 0.194 72 E C 0.316 176.819 176.600 -0.161 0.000 1.045 72 E CA 0.570 56.907 56.400 -0.105 0.000 0.868 72 E CB 0.096 29.727 29.700 -0.115 0.000 0.885 72 E HN 0.691 nan 8.360 nan 0.000 0.505 73 K N -0.488 119.794 120.400 -0.197 0.000 2.555 73 K HA 0.554 4.874 4.320 -0.000 0.000 0.279 73 K C -1.206 175.293 176.600 -0.168 0.000 0.986 73 K CA -0.832 55.329 56.287 -0.210 0.000 0.880 73 K CB 2.045 34.395 32.500 -0.251 0.000 1.474 73 K HN -0.317 nan 8.250 nan 0.000 0.433 74 K N 0.095 120.437 120.400 -0.097 0.000 2.480 74 K HA 0.552 4.872 4.320 -0.000 0.000 0.258 74 K C -1.500 175.162 176.600 0.103 0.000 0.990 74 K CA -0.576 55.587 56.287 -0.207 0.000 0.857 74 K CB 2.304 34.143 32.500 -1.102 0.000 1.384 74 K HN 0.752 nan 8.250 nan 0.000 0.446 75 A N 1.553 124.364 122.820 -0.015 0.000 2.376 75 A HA 0.201 4.521 4.320 -0.000 0.000 0.298 75 A C -0.833 176.866 177.584 0.190 0.000 1.271 75 A CA 0.080 52.076 52.037 -0.068 0.000 0.926 75 A CB -0.472 18.321 19.000 -0.345 0.000 1.141 75 A HN 0.640 nan 8.150 nan 0.000 0.539 76 D N 3.432 123.995 120.400 0.273 0.000 2.232 76 D HA 0.401 5.041 4.640 -0.000 0.000 0.242 76 D C -2.161 174.266 176.300 0.212 0.000 1.093 76 D CA -1.704 52.523 54.000 0.378 0.000 0.845 76 D CB 1.380 42.417 40.800 0.394 0.000 1.124 76 D HN 0.254 nan 8.370 nan 0.000 0.467 77 P HA 0.098 nan 4.420 nan 0.000 0.226 77 P C 0.844 177.988 177.300 -0.260 0.000 1.783 77 P CA -0.019 62.915 63.100 -0.275 0.000 0.980 77 P CB -0.108 31.414 31.700 -0.296 0.000 1.967 78 I N 0.741 121.248 120.570 -0.105 0.000 2.614 78 I HA -0.087 4.083 4.170 -0.000 0.000 0.258 78 I C 0.420 176.508 176.117 -0.047 0.000 1.189 78 I CA 0.871 62.171 61.300 -0.000 0.000 1.462 78 I CB 0.205 38.209 38.000 0.006 0.000 1.092 78 I HN -0.008 nan 8.210 nan 0.000 0.442 79 N N 1.608 120.229 118.700 -0.132 0.000 2.635 79 N HA 0.027 4.767 4.740 -0.000 0.000 0.307 79 N C 0.906 176.308 175.510 -0.179 0.000 1.433 79 N CA 0.052 53.023 53.050 -0.131 0.000 0.973 79 N CB 0.374 38.783 38.487 -0.129 0.000 1.304 79 N HN 0.550 nan 8.380 nan 0.000 0.507 80 E N -0.034 120.064 120.200 -0.169 0.000 2.118 80 E HA -0.212 4.138 4.350 -0.000 0.000 0.195 80 E C 1.045 177.563 176.600 -0.135 0.000 0.992 80 E CA 0.973 57.263 56.400 -0.183 0.000 0.804 80 E CB -0.030 29.598 29.700 -0.120 0.000 0.741 80 E HN 0.139 nan 8.360 nan 0.000 0.458 81 Q N 0.187 119.937 119.800 -0.084 0.000 2.368 81 Q HA -0.081 4.259 4.340 -0.000 0.000 0.210 81 Q C 1.998 177.931 176.000 -0.113 0.000 0.982 81 Q CA 1.353 57.117 55.803 -0.065 0.000 0.884 81 Q CB -0.057 28.660 28.738 -0.034 0.000 0.933 81 Q HN 0.519 nan 8.270 nan 0.000 0.460 82 A N -0.097 122.633 122.820 -0.149 0.000 2.208 82 A HA -0.032 4.288 4.320 -0.000 0.000 0.209 82 A C 1.108 178.537 177.584 -0.259 0.000 1.161 82 A CA -0.130 51.805 52.037 -0.171 0.000 0.782 82 A CB -0.352 18.560 19.000 -0.146 0.000 0.816 82 A HN 0.419 nan 8.150 nan 0.000 0.477 83 C N 1.938 121.037 119.300 -0.336 0.000 2.596 83 C HA 0.284 4.744 4.460 -0.000 0.000 0.414 83 C C 1.329 175.807 174.990 -0.855 0.000 1.396 83 C CA 0.084 58.805 59.018 -0.495 0.000 1.698 83 C CB -0.743 26.724 27.740 -0.455 0.000 2.572 83 C HN 0.606 nan 8.230 nan 0.000 0.604 84 I N 3.934 124.096 120.570 -0.680 0.000 3.762 84 I HA 0.371 4.541 4.170 -0.000 0.000 0.333 84 I C 0.206 176.090 176.117 -0.388 0.000 1.566 84 I CA -0.473 60.443 61.300 -0.639 0.000 1.129 84 I CB -1.621 36.242 38.000 -0.227 0.000 1.218 84 I HN 0.705 nan 8.210 nan 0.000 0.456 85 F N 0.213 120.159 119.950 -0.007 0.000 3.090 85 F HA -0.277 4.250 4.527 -0.000 0.000 0.282 85 F C 2.066 177.871 175.800 0.009 0.000 0.923 85 F CA 0.707 58.709 58.000 0.002 0.000 0.977 85 F CB -2.666 36.334 39.000 -0.000 0.000 0.954 85 F HN 0.562 nan 8.300 nan 0.000 0.695 86 C N -2.001 117.346 119.300 0.079 0.000 2.432 86 C HA 0.041 4.500 4.460 -0.000 0.000 0.282 86 C C 2.123 177.159 174.990 0.076 0.000 1.388 86 C CA 0.601 59.659 59.018 0.067 0.000 1.777 86 C CB -0.015 27.741 27.740 0.027 0.000 1.882 86 C HN 0.735 nan 8.230 nan 0.000 0.520 87 M N -0.591 119.064 119.600 0.091 0.000 2.976 87 M HA -0.225 4.255 4.480 -0.000 0.000 0.206 87 M C 1.232 177.571 176.300 0.065 0.000 0.591 87 M CA 1.018 56.370 55.300 0.087 0.000 0.777 87 M CB -2.582 30.064 32.600 0.077 0.000 2.782 87 M HN 0.702 nan 8.290 nan 0.000 0.331 88 A N -0.051 122.804 122.820 0.058 0.000 1.877 88 A HA -0.183 4.137 4.320 -0.000 0.000 0.216 88 A C 2.284 179.893 177.584 0.042 0.000 1.186 88 A CA 2.558 54.621 52.037 0.043 0.000 0.620 88 A CB -1.085 17.936 19.000 0.036 0.000 0.822 88 A HN 1.015 nan 8.150 nan 0.000 0.443 89 C N -0.285 119.056 119.300 0.069 0.000 2.413 89 C HA -0.075 4.385 4.460 -0.000 0.000 0.276 89 C C 2.514 177.517 174.990 0.022 0.000 1.236 89 C CA 0.985 60.028 59.018 0.043 0.000 1.735 89 C CB -1.915 25.913 27.740 0.146 0.000 2.031 89 C HN 0.682 nan 8.230 nan 0.000 0.474 90 V N 0.737 120.689 119.914 0.062 0.000 2.469 90 V HA -0.178 3.942 4.120 -0.000 0.000 0.251 90 V C 2.027 178.139 176.094 0.030 0.000 1.064 90 V CA 2.479 64.811 62.300 0.053 0.000 1.066 90 V CB -1.143 30.723 31.823 0.072 0.000 0.667 90 V HN 0.666 nan 8.190 nan 0.000 0.461 91 N N 0.671 119.387 118.700 0.026 0.000 2.353 91 N HA 0.085 4.825 4.740 -0.000 0.000 0.185 91 N C 1.576 177.090 175.510 0.007 0.000 1.098 91 N CA 1.332 54.393 53.050 0.018 0.000 0.872 91 N CB 1.221 39.721 38.487 0.022 0.000 0.970 91 N HN 0.689 nan 8.380 nan 0.000 0.467 92 V N -2.167 117.745 119.914 -0.004 0.000 3.565 92 V HA 0.243 4.363 4.120 -0.000 0.000 0.260 92 V C 1.160 177.240 176.094 -0.024 0.000 1.231 92 V CA -0.427 61.865 62.300 -0.014 0.000 1.100 92 V CB -0.579 31.231 31.823 -0.022 0.000 0.807 92 V HN 0.089 nan 8.190 nan 0.000 0.454 93 C N 4.792 124.073 119.300 -0.031 0.000 2.648 93 C HA 0.388 4.847 4.460 -0.000 0.000 0.415 93 C C 0.221 175.203 174.990 -0.014 0.000 1.366 93 C CA -0.501 58.495 59.018 -0.036 0.000 1.756 93 C CB 0.692 28.405 27.740 -0.046 0.000 2.549 93 C HN 0.543 nan 8.230 nan 0.000 0.597 94 P HA -0.049 nan 4.420 nan 0.000 0.229 94 P C 0.843 178.145 177.300 0.003 0.000 1.160 94 P CA 1.189 64.288 63.100 -0.002 0.000 0.777 94 P CB 0.109 31.809 31.700 -0.001 0.000 0.814 95 V N -1.171 118.745 119.914 0.004 0.000 3.427 95 V HA 0.574 4.694 4.120 -0.000 0.000 0.305 95 V C 0.647 176.749 176.094 0.014 0.000 1.412 95 V CA 0.338 62.645 62.300 0.011 0.000 1.086 95 V CB -1.192 30.641 31.823 0.016 0.000 0.964 95 V HN 0.201 nan 8.190 nan 0.000 0.439 96 A N 0.592 123.417 122.820 0.009 0.000 2.610 96 A HA -0.167 4.152 4.320 -0.000 0.000 0.299 96 A C 1.368 178.964 177.584 0.021 0.000 1.487 96 A CA 1.062 53.108 52.037 0.015 0.000 0.743 96 A CB -1.841 17.171 19.000 0.020 0.000 1.070 96 A HN 1.752 nan 8.150 nan 0.000 0.439 97 A N -0.664 122.165 122.820 0.015 0.000 2.275 97 A HA 0.548 4.867 4.320 -0.000 0.000 0.212 97 A C 0.752 178.355 177.584 0.032 0.000 1.201 97 A CA 0.929 52.981 52.037 0.025 0.000 0.843 97 A CB 0.040 19.057 19.000 0.028 0.000 0.873 97 A HN 0.930 nan 8.150 nan 0.000 0.492 98 I N 0.126 120.717 120.570 0.036 0.000 2.474 98 I HA 0.332 4.502 4.170 -0.000 0.000 0.294 98 I C -1.176 174.995 176.117 0.090 0.000 1.005 98 I CA -0.702 60.642 61.300 0.073 0.000 1.113 98 I CB 1.933 39.983 38.000 0.082 0.000 1.289 98 I HN 0.067 nan 8.210 nan 0.000 0.436 99 D N 6.093 126.564 120.400 0.119 0.000 2.696 99 D HA 0.404 5.044 4.640 -0.000 0.000 0.251 99 D C -1.424 174.973 176.300 0.162 0.000 1.188 99 D CA -0.240 53.844 54.000 0.140 0.000 0.876 99 D CB 2.540 43.449 40.800 0.181 0.000 1.334 99 D HN 0.151 nan 8.370 nan 0.000 0.540 100 V N 3.847 123.845 119.914 0.139 0.000 2.630 100 V HA 0.533 4.653 4.120 -0.000 0.000 0.305 100 V C 0.114 176.275 176.094 0.112 0.000 1.046 100 V CA -0.607 61.786 62.300 0.155 0.000 0.934 100 V CB 1.917 33.852 31.823 0.186 0.000 1.003 100 V HN 0.557 nan 8.190 nan 0.000 0.451 101 K N 4.633 125.101 120.400 0.113 0.000 2.535 101 K HA 0.521 4.841 4.320 -0.000 0.000 0.251 101 K C -3.146 173.436 176.600 -0.030 0.000 0.942 101 K CA -1.632 54.658 56.287 0.006 0.000 0.798 101 K CB 2.876 35.358 32.500 -0.030 0.000 1.267 101 K HN 0.317 nan 8.250 nan 0.000 0.434 102 P HA 0.022 nan 4.420 nan 0.000 0.273 102 P C -2.429 174.790 177.300 -0.136 0.000 1.248 102 P CA -0.526 62.185 63.100 -0.648 0.000 0.817 102 P CB -0.255 31.020 31.700 -0.709 0.000 0.995 103 P HA 0.000 nan 4.420 nan 0.000 0.216 103 P CA 0.000 63.124 63.100 0.040 0.000 0.800 103 P CB 0.000 31.745 31.700 0.075 0.000 0.726