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 1vqg_1_A DATA FIRST_RESID 1 DATA SEQUENCE MIKVEIKPSQ AQFTTRSGVS RQGKPYSLNE QLCYVDLGNE YPVLVKLTLD DATA SEQUENCE EGQPAYAPGL YTVHLSSFKV GQFGSLMIDR LRLVPA 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 0.000 176.328 176.300 0.046 0.000 1.140 1 M CA 0.000 55.324 55.300 0.041 0.000 0.988 1 M CB 0.000 32.623 32.600 0.039 0.000 1.302 2 I N 3.686 124.295 120.570 0.064 0.000 2.416 2 I HA 0.088 nan 4.170 nan 0.000 0.288 2 I C -1.065 175.089 176.117 0.063 0.000 1.051 2 I CA -0.139 61.201 61.300 0.066 0.000 1.375 2 I CB 0.438 38.488 38.000 0.083 0.000 1.407 2 I HN 0.445 8.702 8.210 0.077 0.000 0.516 3 K N 7.536 127.970 120.400 0.057 0.000 2.248 3 K HA 0.426 nan 4.320 nan 0.000 0.281 3 K C -1.764 174.881 176.600 0.075 0.000 1.054 3 K CA -0.246 56.078 56.287 0.060 0.000 0.903 3 K CB 0.823 33.352 32.500 0.048 0.000 1.077 3 K HN 0.203 8.485 8.250 0.052 0.000 0.474 4 V N 6.360 126.330 119.914 0.092 0.000 2.604 4 V HA 0.703 nan 4.120 nan 0.000 0.305 4 V C -2.150 174.038 176.094 0.157 0.000 1.043 4 V CA -1.453 60.908 62.300 0.101 0.000 0.888 4 V CB 2.974 34.825 31.823 0.046 0.000 0.995 4 V HN 0.484 8.734 8.190 0.100 0.000 0.429 5 E N 5.035 125.338 120.200 0.171 0.000 2.234 5 E HA 0.756 nan 4.350 nan 0.000 0.266 5 E C -1.780 174.953 176.600 0.221 0.000 0.877 5 E CA -2.008 54.514 56.400 0.202 0.000 0.758 5 E CB 4.024 33.819 29.700 0.158 0.000 1.170 5 E HN 0.874 9.230 8.360 0.171 0.106 0.415 6 I N 6.923 127.639 120.570 0.244 0.000 2.304 6 I HA 0.340 nan 4.170 nan 0.000 0.291 6 I C -0.610 175.624 176.117 0.194 0.000 1.018 6 I CA -1.967 59.452 61.300 0.199 0.000 1.260 6 I CB -0.616 37.516 38.000 0.221 0.000 1.390 6 I HN 0.446 8.847 8.210 0.319 0.000 0.475 7 K N 7.991 128.511 120.400 0.201 0.000 2.138 7 K HA 0.216 nan 4.320 nan 0.000 0.251 7 K C -0.518 176.155 176.600 0.120 0.000 1.015 7 K CA -2.341 54.043 56.287 0.161 0.000 0.917 7 K CB -1.163 31.459 32.500 0.203 0.000 1.021 7 K HN 0.239 9.003 8.250 0.232 -0.375 0.485 8 P HA -0.168 nan 4.420 nan 0.000 0.217 8 P C 1.163 178.500 177.300 0.062 0.000 1.148 8 P CA 2.723 65.864 63.100 0.068 0.000 0.828 8 P CB 0.050 31.780 31.700 0.049 0.000 0.783 9 S N -5.185 110.556 115.700 0.069 0.000 2.561 9 S HA -0.146 nan 4.470 nan 0.000 0.225 9 S C 0.797 175.431 174.600 0.056 0.000 0.977 9 S CA 2.349 60.583 58.200 0.058 0.000 0.926 9 S CB -1.025 62.214 63.200 0.065 0.000 0.769 9 S HN 0.066 8.401 8.310 0.082 0.024 0.533 10 Q N 0.115 119.958 119.800 0.073 0.000 2.172 10 Q HA 0.232 nan 4.340 nan 0.000 0.217 10 Q C -0.309 175.733 176.000 0.071 0.000 0.832 10 Q CA -0.504 55.338 55.803 0.064 0.000 1.010 10 Q CB 0.514 29.294 28.738 0.071 0.000 1.133 10 Q HN -0.447 7.685 8.270 0.089 0.191 0.489 11 A N -1.016 121.841 122.820 0.063 0.000 2.239 11 A HA -0.084 nan 4.320 nan 0.000 0.209 11 A C -0.308 177.296 177.584 0.032 0.000 1.171 11 A CA 1.197 53.272 52.037 0.064 0.000 0.768 11 A CB 0.144 19.175 19.000 0.052 0.000 0.790 11 A HN -0.577 7.533 8.150 0.054 0.072 0.478 12 Q N -3.039 116.765 119.800 0.007 0.000 2.359 12 Q HA 0.257 nan 4.340 nan 0.000 0.275 12 Q C -1.748 174.261 176.000 0.014 0.000 1.082 12 Q CA -1.133 54.628 55.803 -0.070 0.000 0.849 12 Q CB 3.430 32.093 28.738 -0.126 0.000 1.377 12 Q HN -0.365 7.848 8.270 0.020 0.069 0.452 13 F N -4.907 115.041 119.950 -0.004 0.000 2.556 13 F HA 0.725 nan 4.527 nan 0.000 0.327 13 F C -0.878 174.917 175.800 -0.008 0.000 1.059 13 F CA -2.942 55.054 58.000 -0.008 0.000 0.953 13 F CB 2.097 41.086 39.000 -0.019 0.000 1.227 13 F HN -0.250 7.716 8.300 -0.556 0.000 0.478 14 T N -3.596 111.144 114.554 0.310 0.000 2.942 14 T HA 0.386 nan 4.350 nan 0.000 0.289 14 T C -1.775 173.084 174.700 0.264 0.000 1.044 14 T CA -1.521 60.709 62.100 0.216 0.000 1.023 14 T CB 2.020 70.947 68.868 0.099 0.000 1.123 14 T HN 0.652 9.057 8.240 0.275 0.000 0.512 15 T N 2.550 117.214 114.554 0.182 0.000 2.824 15 T HA 0.695 nan 4.350 nan 0.000 0.282 15 T C -1.151 173.589 174.700 0.067 0.000 0.993 15 T CA -0.694 61.480 62.100 0.124 0.000 0.967 15 T CB 1.010 69.959 68.868 0.136 0.000 0.960 15 T HN 0.085 8.408 8.240 0.138 0.000 0.441 16 R N 4.435 124.970 120.500 0.057 0.000 2.732 16 R HA 0.547 nan 4.340 nan 0.000 0.278 16 R C -1.472 174.837 176.300 0.015 0.000 0.976 16 R CA -2.086 54.041 56.100 0.046 0.000 0.963 16 R CB 2.368 32.715 30.300 0.078 0.000 1.150 16 R HN 0.705 9.012 8.270 0.062 0.000 0.478 17 S N -0.084 115.564 115.700 -0.086 0.000 2.618 17 S HA 0.732 nan 4.470 nan 0.000 0.277 17 S C -1.286 172.994 174.600 -0.534 0.000 1.138 17 S CA -0.886 57.114 58.200 -0.334 0.000 0.844 17 S CB 2.618 65.687 63.200 -0.219 0.000 1.127 17 S HN 0.009 8.285 8.310 -0.055 0.000 0.474 18 G N -0.580 107.616 108.800 -1.007 0.000 2.325 18 G HA2 0.068 nan 3.960 nan 0.000 0.295 18 G HA3 0.068 nan 3.960 nan 0.000 0.295 18 G C -3.695 170.848 174.900 -0.596 0.000 1.274 18 G CA 0.853 45.532 45.100 -0.701 0.000 0.857 18 G HN -0.341 7.257 8.290 -1.154 0.000 0.499 19 V N 0.101 119.947 119.914 -0.114 0.000 2.531 19 V HA 0.502 nan 4.120 nan 0.000 0.301 19 V C -0.265 175.952 176.094 0.206 0.000 1.034 19 V CA -1.446 60.887 62.300 0.054 0.000 0.865 19 V CB 2.484 34.310 31.823 0.005 0.000 0.995 19 V HN 0.028 8.205 8.190 -0.021 0.000 0.424 20 S N 7.171 123.007 115.700 0.227 0.000 2.587 20 S HA 0.069 nan 4.470 nan 0.000 0.260 20 S C 1.484 176.128 174.600 0.074 0.000 1.353 20 S CA 0.196 58.480 58.200 0.139 0.000 0.995 20 S CB 1.200 64.456 63.200 0.093 0.000 0.912 20 S HN 0.599 9.049 8.310 0.233 0.000 0.568 21 R N 1.416 121.941 120.500 0.042 0.000 2.117 21 R HA -0.143 nan 4.340 nan 0.000 0.243 21 R C 1.003 177.316 176.300 0.022 0.000 1.143 21 R CA 2.401 58.516 56.100 0.026 0.000 0.968 21 R CB -0.835 29.472 30.300 0.011 0.000 0.863 21 R HN 0.711 8.998 8.270 0.030 0.000 0.444 22 Q N -2.050 117.763 119.800 0.021 0.000 2.225 22 Q HA 0.119 nan 4.340 nan 0.000 0.259 22 Q C 0.353 176.365 176.000 0.019 0.000 0.872 22 Q CA -1.231 54.581 55.803 0.016 0.000 1.042 22 Q CB -0.216 28.528 28.738 0.010 0.000 1.142 22 Q HN -0.363 7.903 8.270 0.023 0.017 0.463 23 G N -0.247 108.568 108.800 0.026 0.000 2.213 23 G HA2 -0.468 nan 3.960 nan 0.000 0.236 23 G HA3 -0.468 nan 3.960 nan 0.000 0.236 23 G C -0.440 174.477 174.900 0.028 0.000 0.991 23 G CA -0.433 44.680 45.100 0.023 0.000 0.629 23 G HN -0.162 8.083 8.290 0.033 0.065 0.517 24 K N 3.347 123.771 120.400 0.040 0.000 2.368 24 K HA 0.321 nan 4.320 nan 0.000 0.282 24 K C -2.105 174.536 176.600 0.068 0.000 1.035 24 K CA -2.299 54.015 56.287 0.046 0.000 0.973 24 K CB 0.569 33.098 32.500 0.049 0.000 0.957 24 K HN -0.505 7.770 8.250 0.041 0.000 0.474 25 P HA 0.115 nan 4.420 nan 0.000 0.269 25 P C -1.640 175.703 177.300 0.072 0.000 1.209 25 P CA 0.528 63.627 63.100 -0.001 0.000 0.776 25 P CB 0.137 31.816 31.700 -0.035 0.000 0.876 26 Y N 0.497 120.788 120.300 -0.014 0.000 2.588 26 Y HA 0.320 nan 4.550 nan 0.000 0.343 26 Y C -2.402 173.486 175.900 -0.021 0.000 1.065 26 Y CA -2.055 56.033 58.100 -0.020 0.000 1.038 26 Y CB 2.729 41.176 38.460 -0.021 0.000 1.297 26 Y HN 0.398 8.488 8.280 -0.317 0.000 0.467 27 S N 0.181 115.980 115.700 0.165 0.000 2.575 27 S HA 0.710 nan 4.470 nan 0.000 0.278 27 S C -1.568 173.110 174.600 0.129 0.000 1.139 27 S CA -0.164 58.087 58.200 0.084 0.000 0.954 27 S CB 2.642 65.844 63.200 0.003 0.000 1.054 27 S HN 0.138 8.566 8.310 0.196 0.000 0.483 28 L N 3.989 125.286 121.223 0.123 0.000 2.356 28 L HA 0.322 nan 4.340 nan 0.000 0.277 28 L C -1.824 175.028 176.870 -0.030 0.000 0.996 28 L CA -0.873 53.994 54.840 0.044 0.000 0.822 28 L CB 2.499 44.605 42.059 0.077 0.000 1.256 28 L HN 0.900 9.208 8.230 0.129 0.000 0.413 29 N N 4.367 122.980 118.700 -0.145 0.000 2.426 29 N HA 0.330 nan 4.740 nan 0.000 0.275 29 N C -1.556 173.874 175.510 -0.134 0.000 1.019 29 N CA -0.043 52.857 53.050 -0.250 0.000 0.941 29 N CB 1.471 39.510 38.487 -0.747 0.000 1.123 29 N HN 0.497 8.777 8.380 -0.166 0.000 0.486 30 E N 3.234 123.433 120.200 -0.002 0.000 2.222 30 E HA 0.575 nan 4.350 nan 0.000 0.267 30 E C -2.391 174.265 176.600 0.093 0.000 0.884 30 E CA -1.263 55.155 56.400 0.029 0.000 0.764 30 E CB 3.743 33.462 29.700 0.032 0.000 1.169 30 E HN 0.674 9.076 8.360 0.070 0.000 0.413 31 Q N 3.464 123.306 119.800 0.070 0.000 2.397 31 Q HA 0.668 nan 4.340 nan 0.000 0.275 31 Q C -2.073 173.946 176.000 0.032 0.000 1.090 31 Q CA -1.348 54.509 55.803 0.090 0.000 0.809 31 Q CB 4.078 32.898 28.738 0.136 0.000 1.362 31 Q HN 0.523 8.818 8.270 0.041 0.000 0.431 32 L N 2.168 123.395 121.223 0.006 0.000 2.375 32 L HA 0.737 nan 4.340 nan 0.000 0.268 32 L C -0.759 176.064 176.870 -0.078 0.000 1.058 32 L CA -1.039 53.765 54.840 -0.060 0.000 0.803 32 L CB 2.092 44.094 42.059 -0.096 0.000 1.212 32 L HN 0.359 8.603 8.230 0.025 0.000 0.451 33 C N -2.712 116.496 119.300 -0.152 0.000 3.332 33 C HA 0.657 nan 4.460 nan 0.000 0.329 33 C C -2.305 172.531 174.990 -0.256 0.000 1.434 33 C CA -2.372 56.569 59.018 -0.127 0.000 1.314 33 C CB 2.911 30.611 27.740 -0.066 0.000 1.664 33 C HN 0.388 8.508 8.230 -0.184 0.000 0.457 34 Y N -1.969 118.346 120.300 0.024 0.000 2.352 34 Y HA 0.592 nan 4.550 nan 0.000 0.339 34 Y C -1.314 174.605 175.900 0.031 0.000 0.992 34 Y CA -1.093 57.026 58.100 0.032 0.000 1.100 34 Y CB 2.497 40.983 38.460 0.044 0.000 1.192 34 Y HN 0.242 8.630 8.280 0.181 0.000 0.458 35 V N 3.736 123.758 119.914 0.180 0.000 2.540 35 V HA 0.362 nan 4.120 nan 0.000 0.302 35 V C -1.719 174.447 176.094 0.121 0.000 1.035 35 V CA -1.635 60.734 62.300 0.115 0.000 0.873 35 V CB 2.782 34.643 31.823 0.063 0.000 0.992 35 V HN 0.576 8.878 8.190 0.187 0.000 0.428 36 D N 6.325 126.782 120.400 0.095 0.000 2.339 36 D HA 0.254 nan 4.640 nan 0.000 0.241 36 D C -0.189 176.146 176.300 0.058 0.000 1.183 36 D CA -0.527 53.518 54.000 0.075 0.000 0.859 36 D CB 0.623 41.456 40.800 0.056 0.000 1.067 36 D HN -0.052 8.370 8.370 0.088 0.000 0.484 37 L N 4.463 125.720 121.223 0.057 0.000 2.872 37 L HA 0.189 nan 4.340 nan 0.000 0.245 37 L C 0.739 177.627 176.870 0.029 0.000 1.211 37 L CA -0.662 54.205 54.840 0.044 0.000 1.013 37 L CB -0.294 41.794 42.059 0.048 0.000 1.326 37 L HN 0.094 8.365 8.230 0.067 0.000 0.525 38 G N -1.041 107.771 108.800 0.020 0.000 2.148 38 G HA2 -0.452 nan 3.960 nan 0.000 0.254 38 G HA3 -0.452 nan 3.960 nan 0.000 0.254 38 G C -0.502 174.394 174.900 -0.007 0.000 0.981 38 G CA 0.410 45.512 45.100 0.003 0.000 0.670 38 G HN 0.017 8.518 8.290 0.026 -0.196 0.528 39 N N -0.532 118.169 118.700 0.002 0.000 2.431 39 N HA 0.039 nan 4.740 nan 0.000 0.289 39 N C 0.082 175.558 175.510 -0.058 0.000 1.277 39 N CA -0.474 52.572 53.050 -0.008 0.000 0.972 39 N CB 0.914 39.417 38.487 0.026 0.000 1.143 39 N HN -0.279 8.065 8.380 0.019 0.047 0.578 40 E N -1.386 118.760 120.200 -0.090 0.000 2.153 40 E HA -0.150 nan 4.350 nan 0.000 0.194 40 E C -0.985 175.295 176.600 -0.532 0.000 0.988 40 E CA 2.017 58.256 56.400 -0.269 0.000 0.811 40 E CB 0.173 29.736 29.700 -0.229 0.000 0.746 40 E HN 0.392 8.728 8.360 -0.040 0.000 0.466 41 Y N -2.729 117.575 120.300 0.006 0.000 2.545 41 Y HA 0.228 nan 4.550 nan 0.000 0.348 41 Y C -2.441 173.472 175.900 0.021 0.000 1.002 41 Y CA -3.352 54.746 58.100 -0.004 0.000 1.039 41 Y CB 0.720 39.173 38.460 -0.012 0.000 1.271 41 Y HN -0.733 7.579 8.280 0.053 0.000 0.467 42 P HA -0.052 nan 4.420 nan 0.000 0.267 42 P C -1.517 175.953 177.300 0.284 0.000 1.201 42 P CA -0.075 63.136 63.100 0.186 0.000 0.775 42 P CB 0.170 31.963 31.700 0.155 0.000 0.854 43 V N -2.118 117.950 119.914 0.257 0.000 2.732 43 V HA 0.390 nan 4.120 nan 0.000 0.310 43 V C -0.785 175.399 176.094 0.150 0.000 1.053 43 V CA -2.623 59.807 62.300 0.217 0.000 0.957 43 V CB 2.184 34.077 31.823 0.117 0.000 1.018 43 V HN 0.417 8.727 8.190 0.200 0.000 0.452 44 L N 2.670 123.899 121.223 0.009 0.000 2.367 44 L HA 0.423 nan 4.340 nan 0.000 0.275 44 L C -0.484 176.309 176.870 -0.129 0.000 1.129 44 L CA 0.660 55.355 54.840 -0.241 0.000 0.839 44 L CB 0.254 42.169 42.059 -0.240 0.000 1.133 44 L HN 0.061 8.334 8.230 0.070 0.000 0.453 45 V N 8.195 128.019 119.914 -0.151 0.000 2.709 45 V HA 0.297 nan 4.120 nan 0.000 0.308 45 V C -1.517 174.525 176.094 -0.086 0.000 1.062 45 V CA -1.204 61.046 62.300 -0.084 0.000 0.901 45 V CB 3.834 35.626 31.823 -0.052 0.000 1.003 45 V HN 0.602 8.650 8.190 -0.236 0.000 0.425 46 K N 5.225 125.592 120.400 -0.056 0.000 2.234 46 K HA 0.514 nan 4.320 nan 0.000 0.282 46 K C -0.617 175.963 176.600 -0.033 0.000 1.039 46 K CA -0.160 56.102 56.287 -0.041 0.000 0.928 46 K CB 0.518 33.002 32.500 -0.027 0.000 1.039 46 K HN 0.185 8.407 8.250 -0.046 0.000 0.470 47 L N 5.240 126.450 121.223 -0.021 0.000 2.317 47 L HA 0.306 nan 4.340 nan 0.000 0.281 47 L C -0.634 176.232 176.870 -0.006 0.000 1.024 47 L CA -0.893 53.941 54.840 -0.010 0.000 0.810 47 L CB 2.227 44.300 42.059 0.024 0.000 1.240 47 L HN 0.814 9.035 8.230 -0.015 0.000 0.427 48 T N 4.326 118.867 114.554 -0.020 0.000 2.758 48 T HA 0.433 nan 4.350 nan 0.000 0.285 48 T C -0.452 174.218 174.700 -0.051 0.000 0.981 48 T CA -0.443 61.633 62.100 -0.039 0.000 0.965 48 T CB 0.189 69.031 68.868 -0.043 0.000 0.927 48 T HN 0.263 8.489 8.240 -0.025 0.000 0.448 49 L N 5.541 126.707 121.223 -0.095 0.000 2.453 49 L HA 0.101 nan 4.340 nan 0.000 0.261 49 L C -0.045 176.745 176.870 -0.133 0.000 1.179 49 L CA 0.013 54.771 54.840 -0.135 0.000 0.813 49 L CB 0.573 42.481 42.059 -0.251 0.000 1.110 49 L HN 0.633 8.793 8.230 -0.117 0.000 0.466 50 D N 0.173 120.498 120.400 -0.125 0.000 2.354 50 D HA 0.071 nan 4.640 nan 0.000 0.247 50 D C -0.362 175.865 176.300 -0.121 0.000 1.138 50 D CA -0.269 53.670 54.000 -0.102 0.000 0.958 50 D CB 1.174 41.928 40.800 -0.077 0.000 1.144 50 D HN -0.426 8.092 8.370 -0.130 -0.226 0.458 51 E N 0.396 120.541 120.200 -0.091 0.000 2.465 51 E HA -0.295 nan 4.350 nan 0.000 0.260 51 E C 0.861 177.409 176.600 -0.087 0.000 0.980 51 E CA 1.679 58.028 56.400 -0.086 0.000 0.927 51 E CB 0.265 29.932 29.700 -0.055 0.000 0.934 51 E HN 0.307 8.623 8.360 -0.073 0.000 0.459 52 G N 4.737 113.480 108.800 -0.094 0.000 2.168 52 G HA2 -0.527 nan 3.960 nan 0.000 0.263 52 G HA3 -0.527 nan 3.960 nan 0.000 0.263 52 G C -0.548 174.295 174.900 -0.094 0.000 0.977 52 G CA 0.044 45.097 45.100 -0.077 0.000 0.659 52 G HN 0.564 8.792 8.290 -0.104 0.000 0.533 53 Q N 0.525 120.240 119.800 -0.143 0.000 2.257 53 Q HA 0.276 nan 4.340 nan 0.000 0.255 53 Q C -1.743 174.147 176.000 -0.184 0.000 0.920 53 Q CA -2.894 52.807 55.803 -0.170 0.000 0.927 53 Q CB 1.356 29.966 28.738 -0.214 0.000 1.229 53 Q HN -0.463 7.655 8.270 -0.165 0.053 0.433 54 P HA 0.049 nan 4.420 nan 0.000 0.272 54 P C -1.925 175.320 177.300 -0.093 0.000 1.240 54 P CA -0.233 62.854 63.100 -0.022 0.000 0.791 54 P CB 0.826 32.527 31.700 0.001 0.000 0.978 55 A N -0.952 121.945 122.820 0.129 0.000 2.498 55 A HA -0.102 nan 4.320 nan 0.000 0.239 55 A C -0.001 177.558 177.584 -0.041 0.000 1.068 55 A CA 0.195 52.288 52.037 0.094 0.000 0.766 55 A CB 0.351 19.489 19.000 0.230 0.000 1.003 55 A HN -0.043 8.297 8.150 0.316 0.000 0.497 56 Y N 0.433 120.739 120.300 0.011 0.000 2.610 56 Y HA -0.287 nan 4.550 nan 0.000 0.332 56 Y C 0.155 176.106 175.900 0.085 0.000 1.201 56 Y CA 1.235 59.323 58.100 -0.020 0.000 1.465 56 Y CB 0.565 38.854 38.460 -0.285 0.000 1.283 56 Y HN -0.301 8.201 8.280 -0.062 -0.259 0.563 57 A N 5.250 128.265 122.820 0.326 0.000 2.366 57 A HA 0.285 nan 4.320 nan 0.000 0.249 57 A C -2.297 175.470 177.584 0.305 0.000 1.084 57 A CA -1.649 50.540 52.037 0.254 0.000 0.794 57 A CB -0.662 18.458 19.000 0.200 0.000 1.034 57 A HN 0.505 8.871 8.150 0.360 0.000 0.491 58 P HA -0.052 nan 4.420 nan 0.000 0.264 58 P C -1.101 176.295 177.300 0.160 0.000 1.183 58 P CA 1.011 64.222 63.100 0.184 0.000 0.763 58 P CB -0.073 31.695 31.700 0.114 0.000 0.807 59 G N 1.056 109.948 108.800 0.153 0.000 2.356 59 G HA2 -0.121 nan 3.960 nan 0.000 0.288 59 G HA3 -0.121 nan 3.960 nan 0.000 0.288 59 G C -3.136 171.729 174.900 -0.058 0.000 1.302 59 G CA -0.351 44.740 45.100 -0.015 0.000 0.887 59 G HN -0.105 8.311 8.290 0.209 0.000 0.521 60 L N -0.017 121.070 121.223 -0.227 0.000 2.307 60 L HA 0.762 nan 4.340 nan 0.000 0.282 60 L C -0.943 175.690 176.870 -0.395 0.000 1.051 60 L CA -0.218 54.525 54.840 -0.162 0.000 0.804 60 L CB 1.141 43.149 42.059 -0.085 0.000 1.197 60 L HN 0.061 8.144 8.230 -0.246 0.000 0.431 61 Y N 0.954 121.243 120.300 -0.019 0.000 2.615 61 Y HA 0.641 nan 4.550 nan 0.000 0.341 61 Y C -1.792 174.093 175.900 -0.024 0.000 1.089 61 Y CA -1.253 56.823 58.100 -0.041 0.000 1.049 61 Y CB 4.418 42.802 38.460 -0.126 0.000 1.296 61 Y HN 0.729 9.087 8.280 0.131 0.000 0.470 62 T N -0.267 114.384 114.554 0.162 0.000 2.858 62 T HA 0.637 nan 4.350 nan 0.000 0.285 62 T C -1.898 172.865 174.700 0.106 0.000 1.052 62 T CA -2.466 59.700 62.100 0.111 0.000 1.009 62 T CB 3.028 71.950 68.868 0.090 0.000 1.241 62 T HN 0.481 8.832 8.240 0.185 0.000 0.542 63 V N 2.199 122.174 119.914 0.101 0.000 2.439 63 V HA 0.351 nan 4.120 nan 0.000 0.282 63 V C -0.521 175.664 176.094 0.153 0.000 1.039 63 V CA -0.795 61.561 62.300 0.094 0.000 0.913 63 V CB 0.033 31.911 31.823 0.092 0.000 0.983 63 V HN 0.369 8.622 8.190 0.106 0.000 0.460 64 H N 6.861 125.957 119.070 0.043 0.000 2.629 64 H HA 0.098 nan 4.556 nan 0.000 0.357 64 H C 1.170 176.566 175.328 0.113 0.000 1.121 64 H CA -0.060 56.030 56.048 0.071 0.000 1.406 64 H CB 3.172 32.962 29.762 0.048 0.000 1.456 64 H HN 0.368 8.644 8.280 0.171 0.107 0.579 65 L N 4.443 125.437 121.223 -0.381 0.000 2.129 65 L HA -0.279 nan 4.340 nan 0.000 0.212 65 L C 1.841 178.738 176.870 0.045 0.000 1.087 65 L CA 2.518 57.317 54.840 -0.068 0.000 0.757 65 L CB -0.068 41.874 42.059 -0.195 0.000 0.896 65 L HN 0.651 8.419 8.230 -0.769 0.000 0.434 66 S N -1.064 114.616 115.700 -0.033 0.000 2.537 66 S HA -0.236 nan 4.470 nan 0.000 0.240 66 S C 2.122 176.729 174.600 0.011 0.000 0.981 66 S CA 2.630 60.892 58.200 0.104 0.000 0.948 66 S CB -0.923 62.439 63.200 0.270 0.000 0.759 66 S HN -0.415 7.720 8.310 -0.251 0.025 0.531 67 S N 3.644 119.257 115.700 -0.145 0.000 2.447 67 S HA -0.163 nan 4.470 nan 0.000 0.233 67 S C -0.794 173.499 174.600 -0.512 0.000 1.006 67 S CA 3.476 61.421 58.200 -0.425 0.000 0.957 67 S CB 0.348 63.085 63.200 -0.773 0.000 0.773 67 S HN -0.367 7.703 8.310 -0.108 0.174 0.507 68 F N -0.037 119.916 119.950 0.004 0.000 2.470 68 F HA 0.474 nan 4.527 nan 0.000 0.329 68 F C -0.838 174.961 175.800 -0.001 0.000 1.072 68 F CA -1.067 56.932 58.000 -0.001 0.000 0.989 68 F CB 2.341 41.335 39.000 -0.009 0.000 1.193 68 F HN -0.684 7.583 8.300 0.030 0.051 0.481 69 K N -1.917 118.593 120.400 0.183 0.000 2.556 69 K HA 0.419 nan 4.320 nan 0.000 0.274 69 K C -2.168 174.484 176.600 0.086 0.000 0.966 69 K CA -1.314 55.032 56.287 0.099 0.000 0.865 69 K CB 3.418 35.949 32.500 0.051 0.000 1.444 69 K HN 0.487 8.868 8.250 0.218 0.000 0.433 70 V N 1.690 121.635 119.914 0.052 0.000 2.461 70 V HA 0.358 nan 4.120 nan 0.000 0.275 70 V C 0.306 176.416 176.094 0.027 0.000 1.047 70 V CA -0.249 62.076 62.300 0.041 0.000 0.955 70 V CB -0.885 30.952 31.823 0.025 0.000 0.988 70 V HN 0.334 8.550 8.190 0.043 0.000 0.471 71 G N 5.720 114.543 108.800 0.038 0.000 2.621 71 G HA2 0.358 nan 3.960 nan 0.000 0.271 71 G HA3 0.358 nan 3.960 nan 0.000 0.271 71 G C 0.405 175.277 174.900 -0.047 0.000 1.236 71 G CA -0.861 44.249 45.100 0.016 0.000 0.958 71 G HN 0.207 8.533 8.290 0.059 0.000 0.512 72 Q N -0.686 119.013 119.800 -0.168 0.000 2.488 72 Q HA -0.178 nan 4.340 nan 0.000 0.211 72 Q C 0.478 176.201 176.000 -0.462 0.000 0.967 72 Q CA 2.545 58.142 55.803 -0.342 0.000 0.926 72 Q CB -0.263 28.183 28.738 -0.487 0.000 0.992 72 Q HN 0.662 8.839 8.270 -0.154 0.000 0.506 73 F N -1.564 118.388 119.950 0.005 0.000 2.639 73 F HA 0.242 nan 4.527 nan 0.000 0.302 73 F C 0.191 175.993 175.800 0.004 0.000 1.097 73 F CA -0.709 57.293 58.000 0.003 0.000 1.294 73 F CB -0.262 38.740 39.000 0.004 0.000 1.027 73 F HN -0.509 7.753 8.300 0.008 0.043 0.550 74 G N -0.570 108.294 108.800 0.108 0.000 2.176 74 G HA2 -0.374 nan 3.960 nan 0.000 0.253 74 G HA3 -0.374 nan 3.960 nan 0.000 0.253 74 G C -0.666 174.278 174.900 0.073 0.000 0.979 74 G CA -0.022 45.122 45.100 0.072 0.000 0.641 74 G HN -0.381 7.770 8.290 0.052 0.170 0.530 75 S N 0.493 116.253 115.700 0.101 0.000 2.654 75 S HA 0.171 nan 4.470 nan 0.000 0.283 75 S C -0.651 173.991 174.600 0.071 0.000 1.180 75 S CA -1.112 57.133 58.200 0.075 0.000 1.021 75 S CB 2.082 65.331 63.200 0.081 0.000 1.018 75 S HN -0.370 7.968 8.310 0.149 0.061 0.532 76 L N 1.054 122.309 121.223 0.053 0.000 2.426 76 L HA 0.337 nan 4.340 nan 0.000 0.271 76 L C -0.953 175.980 176.870 0.106 0.000 1.169 76 L CA 0.420 55.300 54.840 0.067 0.000 0.836 76 L CB 0.498 42.571 42.059 0.023 0.000 1.112 76 L HN 0.289 8.541 8.230 0.036 0.000 0.465 77 M N 4.685 124.370 119.600 0.141 0.000 2.631 77 M HA 0.280 nan 4.480 nan 0.000 0.288 77 M C -1.360 175.048 176.300 0.180 0.000 1.260 77 M CA -1.013 54.370 55.300 0.139 0.000 0.842 77 M CB 4.769 37.425 32.600 0.093 0.000 1.743 77 M HN 0.609 8.987 8.290 0.147 0.000 0.461 78 I N 0.839 121.473 120.570 0.107 0.000 2.371 78 I HA -0.074 nan 4.170 nan 0.000 0.290 78 I C -0.415 175.679 176.117 -0.039 0.000 1.028 78 I CA 0.459 61.747 61.300 -0.020 0.000 1.345 78 I CB 0.848 38.806 38.000 -0.068 0.000 1.407 78 I HN 0.084 8.358 8.210 0.107 0.000 0.501 79 D N 9.341 129.696 120.400 -0.074 0.000 2.165 79 D HA -0.021 nan 4.640 nan 0.000 0.213 79 D C -0.490 175.766 176.300 -0.073 0.000 0.983 79 D CA 1.437 55.405 54.000 -0.053 0.000 0.881 79 D CB 1.303 42.078 40.800 -0.042 0.000 1.028 79 D HN 0.608 8.810 8.370 -0.113 0.101 0.457 80 R N -2.267 118.172 120.500 -0.101 0.000 2.604 80 R HA 0.171 nan 4.340 nan 0.000 0.281 80 R C -1.896 174.327 176.300 -0.129 0.000 1.020 80 R CA -1.495 54.550 56.100 -0.091 0.000 0.899 80 R CB 2.704 32.966 30.300 -0.063 0.000 1.205 80 R HN -0.580 7.617 8.270 -0.121 0.000 0.450 81 L N 3.797 124.947 121.223 -0.121 0.000 2.456 81 L HA -0.079 nan 4.340 nan 0.000 0.277 81 L C -0.986 175.835 176.870 -0.083 0.000 1.124 81 L CA 0.140 54.895 54.840 -0.142 0.000 0.880 81 L CB 0.111 42.101 42.059 -0.116 0.000 1.192 81 L HN 0.328 8.501 8.230 -0.095 0.000 0.463 82 R N 5.699 126.156 120.500 -0.072 0.000 2.445 82 R HA 0.578 nan 4.340 nan 0.000 0.308 82 R C -1.362 174.946 176.300 0.013 0.000 0.961 82 R CA -1.392 54.720 56.100 0.021 0.000 0.862 82 R CB 2.095 32.425 30.300 0.051 0.000 1.144 82 R HN 0.496 8.689 8.270 -0.128 0.000 0.447 83 L N 3.469 124.680 121.223 -0.020 0.000 2.330 83 L HA 0.848 nan 4.340 nan 0.000 0.271 83 L C -0.839 176.074 176.870 0.073 0.000 1.013 83 L CA -1.061 53.702 54.840 -0.127 0.000 0.816 83 L CB 2.149 43.782 42.059 -0.711 0.000 1.287 83 L HN -0.021 8.287 8.230 0.130 0.000 0.435 84 V N -3.882 116.136 119.914 0.173 0.000 2.876 84 V HA 0.665 nan 4.120 nan 0.000 0.312 84 V C -2.549 173.720 176.094 0.291 0.000 1.085 84 V CA -4.227 58.211 62.300 0.231 0.000 0.945 84 V CB 2.786 34.709 31.823 0.166 0.000 1.017 84 V HN 0.718 9.004 8.190 0.159 0.000 0.428 85 P HA 0.058 nan 4.420 nan 0.000 0.265 85 P C -1.244 176.031 177.300 -0.041 0.000 1.193 85 P CA -0.110 62.959 63.100 -0.052 0.000 0.765 85 P CB -0.174 31.490 31.700 -0.060 0.000 0.823 86 A N 0.000 122.750 122.820 -0.116 0.000 2.254 86 A HA 0.000 nan 4.320 nan 0.000 0.244 86 A CA 0.000 52.008 52.037 -0.048 0.000 0.836 86 A CB 0.000 18.965 19.000 -0.058 0.000 0.831 86 A HN 0.000 7.994 8.150 -0.260 0.000 0.486